REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cuz_1_A DATA FIRST_RESID 5 DATA SEQUENCE ATTTDELAFT RPYGEQEKQI LTAEAVEFLT ELVTHFTPQR NKLLAARIQQ DATA SEQUENCE QQDIDNGTLP DFISETASIR DADWKIRGIP ADLEDRRVEI TGPVERKMVI DATA SEQUENCE NALNANVKVF MADFEDSLAP DWNKVIDGQI NLRDAVNGTI SYTNEAGKIY DATA SEQUENCE QLKPNPAVLI CRVRGLHLPE KHVTWRGEAI PGSLFDFALY FFHNYQALLA DATA SEQUENCE KGSGPYFYLP KTQSWQEAAW WSEVFSYAED RFNLPRGTIK ATLLIETLPA DATA SEQUENCE VFQMDEILHA LRDHIVGLNC GRWDYIFSYI KTLKNYPDRV LPDRQAVTMD DATA SEQUENCE KPFLNAYSRL LIKTCHKRGA FAMGGMAAFI PSKDEEHNNQ VLNKVKADKS DATA SEQUENCE LEANNGHDGT WIAHPGLADT AMAVFNDILG SRKNQLEVMR EQDAPITADQ DATA SEQUENCE LLAPCDGERT EEGMRANIRV AVQYIEAWIS GNGCVPIYGL MEDAATAEIS DATA SEQUENCE RTSIWQWIHH QKTLSNGKPV TKALFRQMLG EEMKVIASEL GEERFSQGRF DATA SEQUENCE DDAARLMEQI TTSDELIDFL TLPGYRLLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.540 177.584 -0.073 0.000 1.274 5 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 5 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 6 T N -0.567 113.940 114.554 -0.077 0.000 2.874 6 T HA 0.581 4.929 4.350 -0.003 0.000 0.281 6 T C 0.936 175.590 174.700 -0.077 0.000 0.994 6 T CA 0.345 62.409 62.100 -0.061 0.000 1.015 6 T CB 1.112 69.955 68.868 -0.042 0.000 1.028 6 T HN 1.501 nan 8.240 nan 0.000 0.523 7 T N -1.484 113.044 114.554 -0.043 0.000 3.312 7 T HA 0.193 4.541 4.350 -0.003 0.000 0.251 7 T C 0.790 175.503 174.700 0.022 0.000 1.012 7 T CA -0.391 61.692 62.100 -0.028 0.000 0.925 7 T CB -0.883 67.979 68.868 -0.010 0.000 1.049 7 T HN 0.794 nan 8.240 nan 0.000 0.583 8 T N 1.734 116.298 114.554 0.018 0.000 2.933 8 T HA 0.003 4.351 4.350 -0.003 0.000 0.306 8 T C 0.152 175.017 174.700 0.275 0.000 1.045 8 T CA 0.119 62.277 62.100 0.098 0.000 1.143 8 T CB 0.013 68.924 68.868 0.073 0.000 1.003 8 T HN 0.230 nan 8.240 nan 0.000 0.540 9 D N 3.753 124.301 120.400 0.247 0.000 2.559 9 D HA 0.229 4.868 4.640 -0.003 0.000 0.234 9 D C 0.120 176.516 176.300 0.160 0.000 1.226 9 D CA -0.134 54.023 54.000 0.261 0.000 0.830 9 D CB 0.420 41.282 40.800 0.104 0.000 1.028 9 D HN 0.560 nan 8.370 nan 0.000 0.492 10 E N 0.214 120.549 120.200 0.226 0.000 2.263 10 E HA 0.449 4.797 4.350 -0.003 0.000 0.264 10 E C 0.177 176.911 176.600 0.222 0.000 0.923 10 E CA -0.733 55.768 56.400 0.167 0.000 0.802 10 E CB 2.477 32.260 29.700 0.138 0.000 1.228 10 E HN 0.049 nan 8.360 nan 0.000 0.417 11 L N 0.549 121.859 121.223 0.146 0.000 2.375 11 L HA 0.681 5.020 4.340 -0.003 0.000 0.268 11 L C 0.142 177.037 176.870 0.041 0.000 1.058 11 L CA -0.985 53.893 54.840 0.063 0.000 0.803 11 L CB 1.280 43.287 42.059 -0.087 0.000 1.212 11 L HN 0.479 nan 8.230 nan 0.000 0.451 12 A N 1.499 124.274 122.820 -0.075 0.000 2.350 12 A HA 0.794 5.112 4.320 -0.003 0.000 0.324 12 A C -1.264 176.189 177.584 -0.218 0.000 1.118 12 A CA -0.351 51.672 52.037 -0.023 0.000 0.783 12 A CB 0.779 19.783 19.000 0.006 0.000 1.236 12 A HN 0.477 nan 8.150 nan 0.000 0.457 13 F N 1.025 121.028 119.950 0.087 0.000 2.444 13 F HA 0.377 4.903 4.527 -0.002 0.000 0.342 13 F C 1.702 177.504 175.800 0.004 0.000 1.121 13 F CA 0.092 58.141 58.000 0.082 0.000 0.997 13 F CB 2.493 41.634 39.000 0.234 0.000 1.130 13 F HN 0.689 nan 8.300 nan 0.000 0.454 14 T N -0.967 113.613 114.554 0.043 0.000 3.067 14 T HA 0.179 4.527 4.350 -0.003 0.000 0.257 14 T C 0.858 175.536 174.700 -0.038 0.000 1.105 14 T CA 0.115 62.204 62.100 -0.018 0.000 1.104 14 T CB 0.044 68.867 68.868 -0.075 0.000 0.925 14 T HN 0.225 nan 8.240 nan 0.000 0.498 15 R N 2.588 123.025 120.500 -0.104 0.000 2.428 15 R HA 0.503 4.842 4.340 -0.003 0.000 0.294 15 R C -2.824 173.539 176.300 0.104 0.000 1.000 15 R CA -2.363 53.662 56.100 -0.125 0.000 0.960 15 R CB 0.423 30.423 30.300 -0.501 0.000 1.076 15 R HN 0.268 nan 8.270 nan 0.000 0.475 16 P HA 0.129 nan 4.420 nan 0.000 0.275 16 P C -0.800 176.684 177.300 0.307 0.000 1.227 16 P CA -0.254 62.957 63.100 0.184 0.000 0.781 16 P CB 0.270 32.032 31.700 0.103 0.000 0.906 17 Y N 1.102 121.436 120.300 0.056 0.000 2.465 17 Y HA 0.419 4.968 4.550 -0.003 0.000 0.331 17 Y C 1.558 177.498 175.900 0.067 0.000 1.102 17 Y CA 0.256 58.400 58.100 0.074 0.000 1.358 17 Y CB -0.040 38.438 38.460 0.030 0.000 1.213 17 Y HN 0.467 nan 8.280 nan 0.000 0.525 18 G N 1.279 110.183 108.800 0.173 0.000 2.795 18 G HA2 0.436 4.394 3.960 -0.003 0.000 0.267 18 G HA3 0.436 4.394 3.960 -0.003 0.000 0.267 18 G C 0.842 175.790 174.900 0.080 0.000 1.362 18 G CA 0.082 45.249 45.100 0.111 0.000 1.048 18 G HN 0.568 nan 8.290 nan 0.000 0.547 19 E N -1.889 118.341 120.200 0.051 0.000 2.085 19 E HA -0.123 4.225 4.350 -0.003 0.000 0.194 19 E C 2.659 179.263 176.600 0.007 0.000 0.994 19 E CA 2.738 59.157 56.400 0.032 0.000 0.801 19 E CB -1.436 28.277 29.700 0.021 0.000 0.743 19 E HN 0.875 nan 8.360 nan 0.000 0.453 20 Q N 0.301 120.095 119.800 -0.011 0.000 2.050 20 Q HA -0.164 4.175 4.340 -0.003 0.000 0.202 20 Q C 2.205 178.151 176.000 -0.089 0.000 0.980 20 Q CA 1.951 57.724 55.803 -0.050 0.000 0.840 20 Q CB -0.520 28.183 28.738 -0.059 0.000 0.898 20 Q HN 0.749 nan 8.270 nan 0.000 0.424 21 E N 0.472 120.605 120.200 -0.113 0.000 2.110 21 E HA -0.086 4.263 4.350 -0.003 0.000 0.193 21 E C 2.079 178.547 176.600 -0.219 0.000 0.988 21 E CA 1.402 57.632 56.400 -0.284 0.000 0.804 21 E CB -0.012 29.333 29.700 -0.591 0.000 0.745 21 E HN 0.697 nan 8.360 nan 0.000 0.458 22 K N 0.208 120.592 120.400 -0.026 0.000 2.209 22 K HA -0.117 4.202 4.320 -0.003 0.000 0.204 22 K C 2.075 178.708 176.600 0.054 0.000 1.048 22 K CA 0.878 57.222 56.287 0.094 0.000 0.940 22 K CB 0.066 32.638 32.500 0.119 0.000 0.729 22 K HN 0.078 nan 8.250 nan 0.000 0.451 23 Q N 0.111 119.912 119.800 0.001 0.000 2.096 23 Q HA -0.030 4.308 4.340 -0.003 0.000 0.197 23 Q C 2.065 178.047 176.000 -0.030 0.000 0.964 23 Q CA 1.028 56.822 55.803 -0.016 0.000 0.838 23 Q CB 0.171 28.873 28.738 -0.060 0.000 0.906 23 Q HN 0.290 nan 8.270 nan 0.000 0.444 24 I N -0.159 120.368 120.570 -0.072 0.000 2.628 24 I HA -0.026 4.143 4.170 -0.003 0.000 0.255 24 I C 1.234 177.447 176.117 0.159 0.000 1.119 24 I CA 0.555 61.812 61.300 -0.072 0.000 1.448 24 I CB -0.330 37.581 38.000 -0.147 0.000 1.133 24 I HN 0.047 nan 8.210 nan 0.000 0.438 25 L N 2.669 123.912 121.223 0.034 0.000 2.865 25 L HA 0.138 4.477 4.340 -0.003 0.000 0.233 25 L C 0.731 177.674 176.870 0.121 0.000 1.320 25 L CA -0.375 54.495 54.840 0.050 0.000 1.225 25 L CB -0.694 41.298 42.059 -0.112 0.000 1.542 25 L HN 0.216 nan 8.230 nan 0.000 0.432 26 T N -3.208 111.433 114.554 0.145 0.000 2.802 26 T HA 0.278 4.627 4.350 -0.003 0.000 0.305 26 T C 1.538 176.290 174.700 0.087 0.000 1.053 26 T CA 0.018 62.201 62.100 0.138 0.000 1.058 26 T CB 1.825 70.801 68.868 0.180 0.000 0.988 26 T HN 0.324 nan 8.240 nan 0.000 0.539 27 A N 1.179 124.050 122.820 0.085 0.000 1.892 27 A HA -0.019 4.300 4.320 -0.003 0.000 0.218 27 A C 2.661 180.274 177.584 0.048 0.000 1.188 27 A CA 2.429 54.506 52.037 0.067 0.000 0.631 27 A CB -1.864 17.176 19.000 0.066 0.000 0.822 27 A HN 1.187 nan 8.150 nan 0.000 0.447 28 E N -0.597 119.634 120.200 0.051 0.000 2.072 28 E HA 0.101 4.449 4.350 -0.003 0.000 0.191 28 E C 2.321 178.748 176.600 -0.289 0.000 0.985 28 E CA 1.888 58.306 56.400 0.029 0.000 0.801 28 E CB -1.157 28.676 29.700 0.223 0.000 0.750 28 E HN 1.046 nan 8.360 nan 0.000 0.452 29 A N 0.393 122.890 122.820 -0.539 0.000 1.902 29 A HA -0.004 4.315 4.320 -0.003 0.000 0.217 29 A C 2.708 180.126 177.584 -0.277 0.000 1.181 29 A CA 1.847 53.343 52.037 -0.902 0.000 0.623 29 A CB -0.541 18.154 19.000 -0.508 0.000 0.818 29 A HN 0.465 nan 8.150 nan 0.000 0.443 30 V N -0.085 119.796 119.914 -0.055 0.000 2.427 30 V HA -0.227 3.892 4.120 -0.003 0.000 0.248 30 V C 2.460 178.615 176.094 0.102 0.000 1.051 30 V CA 2.103 64.471 62.300 0.114 0.000 1.048 30 V CB -0.650 31.298 31.823 0.208 0.000 0.666 30 V HN 0.758 nan 8.190 nan 0.000 0.456 31 E N -0.174 120.070 120.200 0.073 0.000 2.058 31 E HA -0.276 4.072 4.350 -0.003 0.000 0.194 31 E C 2.113 178.793 176.600 0.134 0.000 0.997 31 E CA 1.728 58.188 56.400 0.100 0.000 0.801 31 E CB -0.186 29.576 29.700 0.103 0.000 0.746 31 E HN 0.545 nan 8.360 nan 0.000 0.450 32 F N 1.254 121.188 119.950 -0.027 0.000 2.113 32 F HA -0.169 4.357 4.527 -0.002 0.000 0.297 32 F C 2.047 177.877 175.800 0.049 0.000 1.103 32 F CA 1.247 59.277 58.000 0.050 0.000 1.248 32 F CB -0.639 38.415 39.000 0.090 0.000 0.999 32 F HN 0.130 nan 8.300 nan 0.000 0.475 33 L N 0.343 121.468 121.223 -0.164 0.000 2.042 33 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 33 L C 2.238 179.009 176.870 -0.165 0.000 1.076 33 L CA 2.638 57.352 54.840 -0.210 0.000 0.749 33 L CB -1.430 40.616 42.059 -0.023 0.000 0.893 33 L HN 0.230 nan 8.230 nan 0.000 0.432 34 T N -0.459 114.052 114.554 -0.072 0.000 2.684 34 T HA -0.213 4.135 4.350 -0.003 0.000 0.267 34 T C 1.685 176.274 174.700 -0.184 0.000 1.036 34 T CA 1.844 63.882 62.100 -0.103 0.000 1.148 34 T CB -0.284 68.578 68.868 -0.010 0.000 0.863 34 T HN 0.493 nan 8.240 nan 0.000 0.436 35 E N 0.731 120.859 120.200 -0.120 0.000 2.058 35 E HA -0.093 4.256 4.350 -0.003 0.000 0.194 35 E C 2.264 178.684 176.600 -0.300 0.000 0.997 35 E CA 0.979 57.312 56.400 -0.113 0.000 0.801 35 E CB -0.345 29.349 29.700 -0.010 0.000 0.746 35 E HN 0.408 nan 8.360 nan 0.000 0.450 36 L N 0.463 121.448 121.223 -0.397 0.000 2.046 36 L HA -0.193 4.146 4.340 -0.003 0.000 0.208 36 L C 2.496 179.240 176.870 -0.211 0.000 1.077 36 L CA 0.751 55.400 54.840 -0.319 0.000 0.747 36 L CB -0.444 41.416 42.059 -0.332 0.000 0.896 36 L HN 0.072 nan 8.230 nan 0.000 0.432 37 V N -0.033 119.713 119.914 -0.279 0.000 2.295 37 V HA -0.294 3.825 4.120 -0.003 0.000 0.246 37 V C 2.774 178.460 176.094 -0.681 0.000 1.049 37 V CA 2.452 64.541 62.300 -0.352 0.000 1.024 37 V CB -0.940 30.674 31.823 -0.349 0.000 0.648 37 V HN 0.695 nan 8.190 nan 0.000 0.447 38 T N -2.296 111.747 114.554 -0.852 0.000 2.904 38 T HA -0.223 4.125 4.350 -0.003 0.000 0.267 38 T C 1.705 175.990 174.700 -0.692 0.000 1.059 38 T CA 1.792 63.238 62.100 -1.090 0.000 1.137 38 T CB -0.499 67.914 68.868 -0.758 0.000 0.879 38 T HN 0.578 nan 8.240 nan 0.000 0.467 39 H N -0.324 118.330 119.070 -0.694 0.000 2.470 39 H HA 0.294 4.848 4.556 -0.003 0.000 0.289 39 H C 0.912 175.607 175.328 -1.056 0.000 1.033 39 H CA 1.204 56.688 56.048 -0.941 0.000 1.331 39 H CB -0.031 28.894 29.762 -1.395 0.000 1.414 39 H HN 0.465 nan 8.280 nan 0.000 0.545 40 F N -2.187 117.661 119.950 -0.170 0.000 2.784 40 F HA 0.152 4.677 4.527 -0.003 0.000 0.323 40 F C 1.987 177.893 175.800 0.178 0.000 1.085 40 F CA 0.109 58.088 58.000 -0.034 0.000 1.196 40 F CB 0.090 38.898 39.000 -0.320 0.000 1.053 40 F HN -0.094 nan 8.300 nan 0.000 0.578 41 T N 1.514 116.155 114.554 0.145 0.000 2.777 41 T HA -0.079 4.270 4.350 -0.003 0.000 0.266 41 T C -0.616 174.182 174.700 0.163 0.000 1.040 41 T CA 1.485 63.686 62.100 0.169 0.000 1.141 41 T CB -1.019 67.954 68.868 0.176 0.000 0.868 41 T HN 0.050 nan 8.240 nan 0.000 0.444 42 P HA -0.092 nan 4.420 nan 0.000 0.216 42 P C 1.883 179.216 177.300 0.056 0.000 1.153 42 P CA 0.928 64.099 63.100 0.118 0.000 0.858 42 P CB -0.169 31.596 31.700 0.107 0.000 0.789 43 Q N -0.901 118.960 119.800 0.102 0.000 2.124 43 Q HA -0.165 4.174 4.340 -0.003 0.000 0.202 43 Q C 2.441 178.362 176.000 -0.133 0.000 0.977 43 Q CA 1.309 57.157 55.803 0.076 0.000 0.850 43 Q CB -1.063 27.847 28.738 0.286 0.000 0.901 43 Q HN 0.279 nan 8.270 nan 0.000 0.429 44 R N 0.847 121.215 120.500 -0.220 0.000 2.091 44 R HA -0.139 4.200 4.340 -0.003 0.000 0.238 44 R C 1.588 177.688 176.300 -0.333 0.000 1.136 44 R CA 1.913 57.651 56.100 -0.603 0.000 0.959 44 R CB -0.700 29.257 30.300 -0.573 0.000 0.856 44 R HN 0.389 nan 8.270 nan 0.000 0.437 45 N N 1.150 119.756 118.700 -0.158 0.000 2.166 45 N HA -0.122 4.617 4.740 -0.003 0.000 0.186 45 N C 1.676 177.120 175.510 -0.110 0.000 1.019 45 N CA 1.233 54.220 53.050 -0.106 0.000 0.856 45 N CB -0.164 38.297 38.487 -0.043 0.000 0.993 45 N HN 0.337 nan 8.380 nan 0.000 0.426 46 K N 0.628 120.965 120.400 -0.105 0.000 2.097 46 K HA 0.001 4.320 4.320 -0.003 0.000 0.206 46 K C 2.060 178.579 176.600 -0.135 0.000 1.049 46 K CA 0.625 56.854 56.287 -0.098 0.000 0.933 46 K CB -0.153 32.304 32.500 -0.071 0.000 0.717 46 K HN 0.140 nan 8.250 nan 0.000 0.442 47 L N 0.889 121.991 121.223 -0.202 0.000 2.083 47 L HA -0.190 4.149 4.340 -0.003 0.000 0.209 47 L C 2.271 179.032 176.870 -0.181 0.000 1.083 47 L CA 1.057 55.758 54.840 -0.231 0.000 0.752 47 L CB -0.404 41.437 42.059 -0.364 0.000 0.899 47 L HN 0.169 nan 8.230 nan 0.000 0.433 48 L N -0.606 120.515 121.223 -0.170 0.000 2.093 48 L HA -0.170 4.169 4.340 -0.003 0.000 0.208 48 L C 2.855 179.675 176.870 -0.083 0.000 1.085 48 L CA 1.026 55.800 54.840 -0.109 0.000 0.755 48 L CB -0.738 41.268 42.059 -0.088 0.000 0.904 48 L HN 0.241 nan 8.230 nan 0.000 0.435 49 A N 0.139 122.908 122.820 -0.085 0.000 1.930 49 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 49 A C 2.544 180.085 177.584 -0.073 0.000 1.175 49 A CA 1.575 53.570 52.037 -0.070 0.000 0.627 49 A CB -0.594 18.368 19.000 -0.064 0.000 0.815 49 A HN 0.385 nan 8.150 nan 0.000 0.443 50 A N -0.101 122.666 122.820 -0.088 0.000 1.933 50 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 50 A C 2.211 179.745 177.584 -0.084 0.000 1.175 50 A CA 1.476 53.459 52.037 -0.089 0.000 0.628 50 A CB -0.465 18.467 19.000 -0.113 0.000 0.814 50 A HN 0.557 nan 8.150 nan 0.000 0.444 51 R N -0.523 119.925 120.500 -0.086 0.000 2.091 51 R HA -0.106 4.232 4.340 -0.003 0.000 0.238 51 R C 1.970 178.226 176.300 -0.075 0.000 1.136 51 R CA 1.700 57.754 56.100 -0.077 0.000 0.959 51 R CB -0.544 29.715 30.300 -0.068 0.000 0.856 51 R HN 0.586 nan 8.270 nan 0.000 0.437 52 I N 0.441 120.969 120.570 -0.069 0.000 2.179 52 I HA -0.299 3.870 4.170 -0.003 0.000 0.242 52 I C 2.645 178.725 176.117 -0.061 0.000 1.088 52 I CA 1.244 62.504 61.300 -0.066 0.000 1.357 52 I CB -0.226 37.740 38.000 -0.058 0.000 1.051 52 I HN 0.148 nan 8.210 nan 0.000 0.409 53 Q N 0.584 120.350 119.800 -0.057 0.000 2.079 53 Q HA -0.209 4.129 4.340 -0.003 0.000 0.200 53 Q C 2.207 178.178 176.000 -0.049 0.000 0.974 53 Q CA 1.595 57.368 55.803 -0.049 0.000 0.840 53 Q CB -0.111 28.600 28.738 -0.045 0.000 0.898 53 Q HN 0.363 nan 8.270 nan 0.000 0.430 54 Q N -0.206 119.560 119.800 -0.056 0.000 2.124 54 Q HA -0.194 4.144 4.340 -0.003 0.000 0.202 54 Q C 1.960 177.925 176.000 -0.058 0.000 0.977 54 Q CA 1.707 57.477 55.803 -0.055 0.000 0.850 54 Q CB -0.293 28.410 28.738 -0.059 0.000 0.901 54 Q HN 0.437 nan 8.270 nan 0.000 0.429 55 Q N 0.950 120.708 119.800 -0.069 0.000 2.119 55 Q HA -0.125 4.213 4.340 -0.003 0.000 0.201 55 Q C 1.903 177.871 176.000 -0.053 0.000 0.972 55 Q CA 1.527 57.285 55.803 -0.075 0.000 0.847 55 Q CB -0.025 28.652 28.738 -0.102 0.000 0.903 55 Q HN 0.411 nan 8.270 nan 0.000 0.433 56 Q N -0.102 119.669 119.800 -0.049 0.000 2.096 56 Q HA -0.179 4.159 4.340 -0.003 0.000 0.204 56 Q C 1.546 177.530 176.000 -0.026 0.000 0.982 56 Q CA 1.495 57.275 55.803 -0.037 0.000 0.850 56 Q CB -0.057 28.659 28.738 -0.037 0.000 0.901 56 Q HN 0.466 nan 8.270 nan 0.000 0.422 57 D N 0.418 120.802 120.400 -0.027 0.000 2.144 57 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 57 D C 1.805 178.105 176.300 -0.001 0.000 0.984 57 D CA 0.992 54.981 54.000 -0.019 0.000 0.834 57 D CB -0.120 40.665 40.800 -0.025 0.000 0.955 57 D HN 0.273 nan 8.370 nan 0.000 0.465 58 I N 1.067 121.638 120.570 0.001 0.000 2.202 58 I HA -0.218 3.951 4.170 -0.003 0.000 0.242 58 I C 1.822 178.024 176.117 0.142 0.000 1.091 58 I CA 0.939 62.274 61.300 0.057 0.000 1.368 58 I CB -0.160 37.839 38.000 -0.002 0.000 1.058 58 I HN -0.152 nan 8.210 nan 0.000 0.410 59 D N 1.065 121.501 120.400 0.060 0.000 2.158 59 D HA -0.177 4.462 4.640 -0.003 0.000 0.197 59 D C 1.587 177.853 176.300 -0.058 0.000 0.995 59 D CA 1.218 55.228 54.000 0.016 0.000 0.846 59 D CB -0.495 40.297 40.800 -0.013 0.000 0.941 59 D HN 0.285 nan 8.370 nan 0.000 0.456 60 N N -0.501 118.180 118.700 -0.032 0.000 2.521 60 N HA 0.093 4.832 4.740 -0.003 0.000 0.188 60 N C 1.196 176.674 175.510 -0.053 0.000 1.146 60 N CA 0.908 53.929 53.050 -0.048 0.000 0.893 60 N CB 0.931 39.401 38.487 -0.029 0.000 0.975 60 N HN 0.309 nan 8.380 nan 0.000 0.451 61 G N -0.969 107.810 108.800 -0.035 0.000 2.175 61 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.182 61 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.182 61 G C -0.112 174.854 174.900 0.110 0.000 1.003 61 G CA -0.216 44.874 45.100 -0.017 0.000 0.666 61 G HN 0.265 nan 8.290 nan 0.000 0.506 62 T N 2.388 116.999 114.554 0.095 0.000 2.781 62 T HA 0.597 4.946 4.350 -0.003 0.000 0.305 62 T C 0.729 175.440 174.700 0.019 0.000 1.001 62 T CA -0.314 61.813 62.100 0.045 0.000 0.950 62 T CB 1.339 70.206 68.868 -0.001 0.000 0.955 62 T HN 0.324 nan 8.240 nan 0.000 0.471 63 L N 5.573 126.780 121.223 -0.026 0.000 2.467 63 L HA 0.295 4.633 4.340 -0.003 0.000 0.270 63 L C -1.400 175.310 176.870 -0.267 0.000 1.205 63 L CA -1.806 52.926 54.840 -0.181 0.000 0.828 63 L CB 0.063 41.993 42.059 -0.216 0.000 1.101 63 L HN 0.371 nan 8.230 nan 0.000 0.479 64 P HA 0.167 nan 4.420 nan 0.000 0.272 64 P C -1.097 175.591 177.300 -1.021 0.000 1.223 64 P CA -0.115 62.613 63.100 -0.621 0.000 0.784 64 P CB 1.141 32.476 31.700 -0.609 0.000 0.923 65 D N -0.578 119.172 120.400 -1.083 0.000 2.692 65 D HA 0.334 4.973 4.640 -0.003 0.000 0.303 65 D C -0.686 175.242 176.300 -0.621 0.000 1.278 65 D CA -0.557 52.858 54.000 -0.974 0.000 0.852 65 D CB 0.683 41.276 40.800 -0.344 0.000 1.375 65 D HN 0.022 nan 8.370 nan 0.000 0.453 66 F N 0.490 120.457 119.950 0.028 0.000 2.535 66 F HA 0.263 4.789 4.527 -0.002 0.000 0.332 66 F C 1.164 177.010 175.800 0.078 0.000 1.208 66 F CA 0.076 58.172 58.000 0.160 0.000 1.330 66 F CB 0.189 39.297 39.000 0.180 0.000 1.167 66 F HN 0.083 nan 8.300 nan 0.000 0.597 67 I N 1.447 122.199 120.570 0.304 0.000 2.325 67 I HA 0.067 4.235 4.170 -0.003 0.000 0.291 67 I C 1.091 177.298 176.117 0.149 0.000 1.019 67 I CA -0.086 61.328 61.300 0.191 0.000 1.302 67 I CB 1.356 39.481 38.000 0.207 0.000 1.401 67 I HN 0.768 nan 8.210 nan 0.000 0.485 68 S N 3.628 119.393 115.700 0.108 0.000 2.368 68 S HA -0.150 4.318 4.470 -0.003 0.000 0.224 68 S C 1.458 176.092 174.600 0.056 0.000 1.029 68 S CA 0.777 59.025 58.200 0.079 0.000 0.988 68 S CB -0.204 63.032 63.200 0.061 0.000 0.838 68 S HN 0.695 nan 8.310 nan 0.000 0.462 69 E N 1.712 121.947 120.200 0.057 0.000 2.204 69 E HA -0.038 4.311 4.350 -0.003 0.000 0.194 69 E C 1.840 178.442 176.600 0.004 0.000 0.989 69 E CA 1.465 57.887 56.400 0.036 0.000 0.824 69 E CB -0.473 29.259 29.700 0.053 0.000 0.756 69 E HN 0.882 nan 8.360 nan 0.000 0.477 70 T N -2.391 112.160 114.554 -0.005 0.000 3.235 70 T HA 0.443 4.792 4.350 -0.003 0.000 0.251 70 T C 1.654 176.327 174.700 -0.046 0.000 1.060 70 T CA 0.228 62.285 62.100 -0.072 0.000 0.949 70 T CB 0.395 69.180 68.868 -0.139 0.000 1.020 70 T HN 0.117 nan 8.240 nan 0.000 0.564 71 A N 1.995 124.808 122.820 -0.010 0.000 1.986 71 A HA -0.097 4.222 4.320 -0.003 0.000 0.220 71 A C 2.591 180.166 177.584 -0.014 0.000 1.171 71 A CA 1.940 53.974 52.037 -0.005 0.000 0.640 71 A CB -1.090 17.912 19.000 0.003 0.000 0.811 71 A HN 0.566 nan 8.150 nan 0.000 0.451 72 S N -0.345 115.338 115.700 -0.029 0.000 2.399 72 S HA -0.091 4.377 4.470 -0.003 0.000 0.231 72 S C 1.737 176.322 174.600 -0.026 0.000 1.022 72 S CA 1.395 59.579 58.200 -0.027 0.000 0.983 72 S CB -0.443 62.733 63.200 -0.040 0.000 0.803 72 S HN 0.584 nan 8.310 nan 0.000 0.480 73 I N 1.180 121.702 120.570 -0.080 0.000 2.202 73 I HA -0.143 4.025 4.170 -0.003 0.000 0.242 73 I C 2.594 178.814 176.117 0.172 0.000 1.091 73 I CA 1.101 62.349 61.300 -0.087 0.000 1.368 73 I CB -0.244 37.554 38.000 -0.337 0.000 1.058 73 I HN 0.166 nan 8.210 nan 0.000 0.410 74 R N 0.471 121.017 120.500 0.078 0.000 2.115 74 R HA -0.093 4.245 4.340 -0.003 0.000 0.230 74 R C 0.794 177.109 176.300 0.025 0.000 1.111 74 R CA 1.017 57.157 56.100 0.068 0.000 0.976 74 R CB -0.182 30.123 30.300 0.008 0.000 0.870 74 R HN 0.411 nan 8.270 nan 0.000 0.445 75 D N 0.063 120.479 120.400 0.026 0.000 2.368 75 D HA 0.157 4.796 4.640 -0.003 0.000 0.218 75 D C -0.271 176.046 176.300 0.029 0.000 1.112 75 D CA 0.091 54.093 54.000 0.004 0.000 0.834 75 D CB 0.787 41.582 40.800 -0.008 0.000 0.953 75 D HN 0.135 nan 8.370 nan 0.000 0.505 76 A N 0.664 123.540 122.820 0.093 0.000 2.306 76 A HA 0.375 4.694 4.320 -0.003 0.000 0.330 76 A C -0.279 177.370 177.584 0.108 0.000 1.146 76 A CA -0.644 51.480 52.037 0.146 0.000 0.827 76 A CB 1.249 20.395 19.000 0.244 0.000 1.178 76 A HN -0.165 nan 8.150 nan 0.000 0.490 77 D N 2.328 122.780 120.400 0.087 0.000 2.308 77 D HA 0.532 5.170 4.640 -0.003 0.000 0.251 77 D C -0.248 176.150 176.300 0.163 0.000 1.127 77 D CA 0.826 54.825 54.000 -0.001 0.000 0.876 77 D CB 0.521 41.327 40.800 0.010 0.000 1.176 77 D HN 0.591 nan 8.370 nan 0.000 0.446 78 W N -0.150 121.169 121.300 0.032 0.000 3.079 78 W HA 0.387 5.046 4.660 -0.003 0.000 0.329 78 W C -1.536 175.015 176.519 0.054 0.000 1.181 78 W CA -0.827 56.548 57.345 0.049 0.000 1.160 78 W CB 0.615 30.125 29.460 0.083 0.000 1.423 78 W HN 0.079 nan 8.180 nan 0.000 0.566 79 K N 1.656 122.270 120.400 0.357 0.000 2.433 79 K HA 0.562 4.881 4.320 -0.003 0.000 0.252 79 K C 0.254 177.082 176.600 0.381 0.000 1.015 79 K CA -1.026 55.386 56.287 0.208 0.000 0.860 79 K CB 3.151 35.705 32.500 0.090 0.000 1.359 79 K HN 0.536 nan 8.250 nan 0.000 0.452 80 I N -1.423 119.309 120.570 0.270 0.000 3.112 80 I HA 0.062 4.231 4.170 -0.003 0.000 0.284 80 I C 1.508 177.705 176.117 0.134 0.000 1.227 80 I CA -0.189 61.245 61.300 0.224 0.000 1.369 80 I CB 0.556 38.658 38.000 0.170 0.000 1.376 80 I HN 0.684 nan 8.210 nan 0.000 0.608 81 R N 2.674 123.220 120.500 0.078 0.000 2.081 81 R HA 0.112 4.451 4.340 -0.003 0.000 0.235 81 R C 0.686 177.007 176.300 0.036 0.000 1.131 81 R CA 1.308 57.430 56.100 0.036 0.000 0.960 81 R CB -0.201 30.088 30.300 -0.018 0.000 0.856 81 R HN 1.060 nan 8.270 nan 0.000 0.436 82 G N -1.048 107.771 108.800 0.033 0.000 2.325 82 G HA2 0.303 4.262 3.960 -0.003 0.000 0.297 82 G HA3 0.303 4.262 3.960 -0.003 0.000 0.297 82 G C -1.659 173.243 174.900 0.003 0.000 1.448 82 G CA -0.848 44.268 45.100 0.026 0.000 0.838 82 G HN 0.083 nan 8.290 nan 0.000 0.579 83 I N 2.066 122.632 120.570 -0.006 0.000 2.436 83 I HA 0.391 4.560 4.170 -0.003 0.000 0.289 83 I C -1.951 174.135 176.117 -0.052 0.000 1.010 83 I CA -2.016 59.245 61.300 -0.064 0.000 1.098 83 I CB 2.595 40.555 38.000 -0.066 0.000 1.266 83 I HN 0.297 nan 8.210 nan 0.000 0.434 84 P HA 0.151 nan 4.420 nan 0.000 0.272 84 P C 0.514 177.801 177.300 -0.022 0.000 1.230 84 P CA -0.306 62.786 63.100 -0.013 0.000 0.788 84 P CB 1.095 32.825 31.700 0.049 0.000 0.949 85 A N 2.195 125.026 122.820 0.017 0.000 1.917 85 A HA -0.226 4.093 4.320 -0.003 0.000 0.219 85 A C 1.540 179.132 177.584 0.014 0.000 1.182 85 A CA 2.258 54.306 52.037 0.019 0.000 0.633 85 A CB -1.361 17.656 19.000 0.029 0.000 0.819 85 A HN 0.695 nan 8.150 nan 0.000 0.448 86 D N -0.644 119.774 120.400 0.030 0.000 2.349 86 D HA 0.046 4.684 4.640 -0.003 0.000 0.224 86 D C 0.971 177.253 176.300 -0.030 0.000 1.029 86 D CA 0.316 54.337 54.000 0.036 0.000 0.879 86 D CB -0.327 40.531 40.800 0.096 0.000 0.906 86 D HN 0.475 nan 8.370 nan 0.000 0.528 87 L N -0.117 121.025 121.223 -0.136 0.000 2.857 87 L HA 0.269 4.608 4.340 -0.003 0.000 0.249 87 L C 1.441 178.109 176.870 -0.337 0.000 1.172 87 L CA -0.102 54.557 54.840 -0.302 0.000 0.980 87 L CB 0.305 42.057 42.059 -0.511 0.000 1.299 87 L HN -0.114 nan 8.230 nan 0.000 0.535 88 E N -0.006 120.137 120.200 -0.094 0.000 2.435 88 E HA -0.049 4.299 4.350 -0.003 0.000 0.195 88 E C 0.029 176.803 176.600 0.290 0.000 1.029 88 E CA 0.304 56.766 56.400 0.103 0.000 0.865 88 E CB 0.425 30.186 29.700 0.102 0.000 0.833 88 E HN 0.166 nan 8.360 nan 0.000 0.510 89 D N 0.155 120.654 120.400 0.165 0.000 2.473 89 D HA 0.172 4.810 4.640 -0.003 0.000 0.253 89 D C -0.561 175.835 176.300 0.161 0.000 1.233 89 D CA -0.439 53.681 54.000 0.200 0.000 0.908 89 D CB 0.549 41.421 40.800 0.120 0.000 1.170 89 D HN -0.141 nan 8.370 nan 0.000 0.558 90 R N 2.879 123.536 120.500 0.261 0.000 2.698 90 R HA 0.169 4.507 4.340 -0.003 0.000 0.422 90 R C 1.674 178.039 176.300 0.109 0.000 1.073 90 R CA -0.221 55.982 56.100 0.172 0.000 1.054 90 R CB 0.758 31.156 30.300 0.163 0.000 1.373 90 R HN 0.310 nan 8.270 nan 0.000 0.593 91 R N -0.668 119.856 120.500 0.041 0.000 2.120 91 R HA 0.005 4.344 4.340 -0.003 0.000 0.234 91 R C 0.316 176.407 176.300 -0.349 0.000 1.123 91 R CA 0.997 57.001 56.100 -0.160 0.000 0.975 91 R CB -0.012 30.277 30.300 -0.018 0.000 0.866 91 R HN -0.072 nan 8.270 nan 0.000 0.446 92 V N 1.536 121.378 119.914 -0.121 0.000 2.709 92 V HA 0.302 4.420 4.120 -0.003 0.000 0.308 92 V C -0.857 175.257 176.094 0.033 0.000 1.062 92 V CA -0.951 61.307 62.300 -0.070 0.000 0.901 92 V CB 2.089 33.892 31.823 -0.034 0.000 1.003 92 V HN 0.224 nan 8.190 nan 0.000 0.425 93 E N 3.615 123.872 120.200 0.094 0.000 2.238 93 E HA 0.624 4.972 4.350 -0.003 0.000 0.267 93 E C -1.073 175.485 176.600 -0.071 0.000 0.887 93 E CA -0.763 55.673 56.400 0.060 0.000 0.769 93 E CB 3.431 33.220 29.700 0.149 0.000 1.187 93 E HN 0.605 nan 8.360 nan 0.000 0.416 94 I N 1.702 122.222 120.570 -0.083 0.000 2.460 94 I HA 0.294 4.463 4.170 -0.003 0.000 0.298 94 I C -0.340 175.668 176.117 -0.180 0.000 0.989 94 I CA -0.230 60.995 61.300 -0.124 0.000 1.173 94 I CB 1.374 39.338 38.000 -0.060 0.000 1.338 94 I HN 0.626 nan 8.210 nan 0.000 0.456 95 T N 2.792 117.151 114.554 -0.326 0.000 2.918 95 T HA 0.937 5.286 4.350 -0.003 0.000 0.286 95 T C -0.256 174.397 174.700 -0.078 0.000 1.026 95 T CA -0.545 61.335 62.100 -0.367 0.000 1.031 95 T CB 1.845 70.265 68.868 -0.747 0.000 1.046 95 T HN 0.980 nan 8.240 nan 0.000 0.479 96 G N 1.200 110.018 108.800 0.031 0.000 2.356 96 G HA2 0.565 4.523 3.960 -0.003 0.000 0.294 96 G HA3 0.565 4.523 3.960 -0.003 0.000 0.294 96 G C -3.482 171.439 174.900 0.034 0.000 1.423 96 G CA -1.112 44.021 45.100 0.055 0.000 0.806 96 G HN 0.665 nan 8.290 nan 0.000 0.527 97 P HA 0.208 nan 4.420 nan 0.000 0.270 97 P C 1.245 178.485 177.300 -0.100 0.000 1.227 97 P CA -0.067 62.974 63.100 -0.098 0.000 0.788 97 P CB 0.782 32.421 31.700 -0.101 0.000 0.926 98 V N -2.497 117.274 119.914 -0.237 0.000 3.620 98 V HA 0.105 4.223 4.120 -0.003 0.000 0.286 98 V C 0.777 176.775 176.094 -0.161 0.000 1.288 98 V CA 0.277 62.420 62.300 -0.261 0.000 1.178 98 V CB -1.116 30.347 31.823 -0.599 0.000 0.986 98 V HN 0.389 nan 8.190 nan 0.000 0.431 99 E N 1.563 121.673 120.200 -0.149 0.000 2.398 99 E HA 0.029 4.378 4.350 -0.003 0.000 0.263 99 E C 1.123 177.617 176.600 -0.177 0.000 1.046 99 E CA 0.002 56.312 56.400 -0.151 0.000 0.908 99 E CB 1.068 30.667 29.700 -0.168 0.000 0.963 99 E HN 0.472 nan 8.360 nan 0.000 0.431 100 R N 3.567 123.962 120.500 -0.176 0.000 2.070 100 R HA -0.162 4.176 4.340 -0.003 0.000 0.233 100 R C 2.284 178.398 176.300 -0.309 0.000 1.137 100 R CA 2.057 58.059 56.100 -0.163 0.000 0.945 100 R CB -0.092 30.185 30.300 -0.039 0.000 0.845 100 R HN 0.510 nan 8.270 nan 0.000 0.430 101 K N 0.026 120.050 120.400 -0.628 0.000 2.057 101 K HA -0.174 4.145 4.320 -0.003 0.000 0.207 101 K C 2.165 178.455 176.600 -0.517 0.000 1.049 101 K CA 1.506 57.315 56.287 -0.797 0.000 0.931 101 K CB -0.103 31.627 32.500 -1.284 0.000 0.714 101 K HN 0.183 nan 8.250 nan 0.000 0.440 102 M N 1.124 120.472 119.600 -0.421 0.000 2.159 102 M HA -0.139 4.340 4.480 -0.003 0.000 0.263 102 M C 1.863 177.924 176.300 -0.399 0.000 1.063 102 M CA 1.418 56.505 55.300 -0.355 0.000 1.110 102 M CB -0.309 32.134 32.600 -0.261 0.000 1.374 102 M HN 0.053 nan 8.290 nan 0.000 0.411 103 V N 0.936 120.670 119.914 -0.299 0.000 2.295 103 V HA -0.305 3.813 4.120 -0.003 0.000 0.246 103 V C 2.474 178.362 176.094 -0.344 0.000 1.049 103 V CA 1.844 63.977 62.300 -0.278 0.000 1.024 103 V CB -0.625 31.187 31.823 -0.017 0.000 0.648 103 V HN 0.450 nan 8.190 nan 0.000 0.447 104 I N 0.317 120.743 120.570 -0.240 0.000 2.179 104 I HA -0.223 3.945 4.170 -0.003 0.000 0.242 104 I C 2.377 178.370 176.117 -0.206 0.000 1.088 104 I CA 1.529 62.730 61.300 -0.165 0.000 1.357 104 I CB -0.569 37.384 38.000 -0.079 0.000 1.051 104 I HN 0.331 nan 8.210 nan 0.000 0.409 105 N N 1.075 119.616 118.700 -0.265 0.000 2.166 105 N HA -0.134 4.604 4.740 -0.003 0.000 0.186 105 N C 1.859 177.177 175.510 -0.320 0.000 1.019 105 N CA 1.632 54.537 53.050 -0.241 0.000 0.856 105 N CB -0.371 37.955 38.487 -0.267 0.000 0.993 105 N HN 0.384 nan 8.380 nan 0.000 0.426 106 A N 1.015 123.515 122.820 -0.534 0.000 1.873 106 A HA 0.000 4.319 4.320 -0.003 0.000 0.215 106 A C 2.342 179.625 177.584 -0.502 0.000 1.186 106 A CA 0.783 52.399 52.037 -0.701 0.000 0.616 106 A CB -0.714 17.352 19.000 -1.557 0.000 0.823 106 A HN 0.209 nan 8.150 nan 0.000 0.442 107 L N -0.128 120.822 121.223 -0.454 0.000 2.191 107 L HA -0.148 4.190 4.340 -0.003 0.000 0.212 107 L C 1.615 178.424 176.870 -0.101 0.000 1.103 107 L CA 0.848 55.586 54.840 -0.169 0.000 0.769 107 L CB -0.436 41.575 42.059 -0.079 0.000 0.908 107 L HN 0.347 nan 8.230 nan 0.000 0.438 108 N N 0.020 118.647 118.700 -0.121 0.000 2.412 108 N HA 0.087 4.826 4.740 -0.003 0.000 0.184 108 N C 0.629 176.101 175.510 -0.063 0.000 1.101 108 N CA 0.361 53.370 53.050 -0.068 0.000 0.881 108 N CB 0.029 38.486 38.487 -0.050 0.000 0.969 108 N HN 0.179 nan 8.380 nan 0.000 0.459 109 A N 0.737 123.501 122.820 -0.092 0.000 2.366 109 A HA 0.201 4.519 4.320 -0.003 0.000 0.249 109 A C 0.346 177.912 177.584 -0.029 0.000 1.084 109 A CA -0.309 51.688 52.037 -0.067 0.000 0.794 109 A CB 0.136 19.078 19.000 -0.096 0.000 1.034 109 A HN 0.119 nan 8.150 nan 0.000 0.491 110 N N 0.508 119.203 118.700 -0.008 0.000 3.050 110 N HA 0.316 5.055 4.740 -0.003 0.000 0.289 110 N C -0.336 175.184 175.510 0.017 0.000 1.209 110 N CA 0.297 53.353 53.050 0.010 0.000 1.154 110 N CB -0.065 38.434 38.487 0.019 0.000 1.444 110 N HN 0.614 nan 8.380 nan 0.000 0.529 111 V N -1.907 118.016 119.914 0.014 0.000 3.160 111 V HA 0.544 4.662 4.120 -0.003 0.000 0.310 111 V C 0.771 176.886 176.094 0.035 0.000 1.181 111 V CA -0.884 61.430 62.300 0.023 0.000 1.047 111 V CB 2.349 34.183 31.823 0.017 0.000 1.068 111 V HN -0.139 nan 8.190 nan 0.000 0.441 112 K N 0.478 120.904 120.400 0.044 0.000 2.166 112 K HA 0.386 4.705 4.320 -0.003 0.000 0.201 112 K C 0.211 176.851 176.600 0.068 0.000 1.052 112 K CA 0.954 57.273 56.287 0.054 0.000 0.969 112 K CB 0.239 32.774 32.500 0.058 0.000 0.761 112 K HN 0.578 nan 8.250 nan 0.000 0.459 113 V N 1.422 121.384 119.914 0.081 0.000 2.841 113 V HA 0.310 4.428 4.120 -0.003 0.000 0.310 113 V C -1.468 174.709 176.094 0.139 0.000 1.090 113 V CA -1.120 61.244 62.300 0.106 0.000 0.930 113 V CB 2.312 34.202 31.823 0.111 0.000 1.014 113 V HN 0.071 nan 8.190 nan 0.000 0.425 114 F N 5.397 125.324 119.950 -0.037 0.000 2.426 114 F HA 0.637 5.162 4.527 -0.003 0.000 0.348 114 F C -0.158 175.584 175.800 -0.097 0.000 1.124 114 F CA -1.306 56.635 58.000 -0.099 0.000 1.008 114 F CB 1.562 40.503 39.000 -0.098 0.000 1.139 114 F HN 0.541 nan 8.300 nan 0.000 0.452 115 M N 6.917 126.249 119.600 -0.447 0.000 2.151 115 M HA 0.545 5.023 4.480 -0.003 0.000 0.349 115 M C -0.735 174.923 176.300 -1.069 0.000 1.284 115 M CA -0.396 54.535 55.300 -0.616 0.000 1.173 115 M CB 0.165 32.455 32.600 -0.515 0.000 1.469 115 M HN 0.805 nan 8.290 nan 0.000 0.439 116 A N 4.100 126.120 122.820 -1.332 0.000 2.409 116 A HA 0.271 4.589 4.320 -0.003 0.000 0.267 116 A C -0.702 176.544 177.584 -0.563 0.000 1.127 116 A CA -0.310 51.073 52.037 -1.090 0.000 0.795 116 A CB 0.168 18.637 19.000 -0.884 0.000 1.061 116 A HN 0.780 nan 8.150 nan 0.000 0.502 117 D N 1.966 122.105 120.400 -0.436 0.000 2.381 117 D HA 0.498 5.136 4.640 -0.003 0.000 0.235 117 D C -0.313 175.812 176.300 -0.292 0.000 1.068 117 D CA -0.334 53.510 54.000 -0.260 0.000 0.832 117 D CB 0.438 41.136 40.800 -0.171 0.000 1.101 117 D HN 0.328 nan 8.370 nan 0.000 0.515 118 F N 1.440 121.392 119.950 0.005 0.000 2.765 118 F HA 0.199 4.724 4.527 -0.003 0.000 0.302 118 F C 1.769 177.610 175.800 0.070 0.000 1.111 118 F CA -0.067 57.962 58.000 0.049 0.000 1.359 118 F CB 0.387 39.445 39.000 0.097 0.000 1.097 118 F HN 0.385 nan 8.300 nan 0.000 0.577 119 E N 0.417 120.741 120.200 0.206 0.000 3.497 119 E HA -0.005 4.343 4.350 -0.003 0.000 0.384 119 E C 0.866 177.576 176.600 0.184 0.000 0.451 119 E CA 0.108 56.620 56.400 0.187 0.000 2.217 119 E CB 0.018 29.829 29.700 0.185 0.000 2.185 119 E HN -0.067 nan 8.360 nan 0.000 0.461 120 D N 0.177 120.686 120.400 0.182 0.000 2.218 120 D HA -0.052 4.587 4.640 -0.003 0.000 0.204 120 D C 1.762 178.210 176.300 0.247 0.000 0.976 120 D CA 0.836 54.966 54.000 0.217 0.000 0.853 120 D CB -0.048 40.859 40.800 0.179 0.000 0.939 120 D HN 0.028 nan 8.370 nan 0.000 0.481 121 S N -0.360 115.437 115.700 0.162 0.000 2.522 121 S HA 0.025 4.493 4.470 -0.003 0.000 0.227 121 S C 0.584 175.248 174.600 0.107 0.000 0.986 121 S CA -0.160 58.122 58.200 0.136 0.000 0.929 121 S CB 0.374 63.594 63.200 0.033 0.000 0.769 121 S HN 0.119 nan 8.310 nan 0.000 0.529 122 L N 1.751 123.037 121.223 0.104 0.000 2.322 122 L HA 0.697 5.035 4.340 -0.003 0.000 0.281 122 L C -0.453 176.395 176.870 -0.036 0.000 1.014 122 L CA -0.847 53.999 54.840 0.010 0.000 0.815 122 L CB 1.010 43.072 42.059 0.006 0.000 1.247 122 L HN -0.018 nan 8.230 nan 0.000 0.421 123 A N 7.115 129.732 122.820 -0.338 0.000 2.343 123 A HA 0.574 4.892 4.320 -0.003 0.000 0.305 123 A C -2.156 175.183 177.584 -0.408 0.000 1.308 123 A CA -1.173 50.344 52.037 -0.867 0.000 0.949 123 A CB -0.403 17.837 19.000 -1.268 0.000 1.148 123 A HN 0.590 nan 8.150 nan 0.000 0.545 124 P HA 0.076 nan 4.420 nan 0.000 0.225 124 P C -0.719 176.679 177.300 0.163 0.000 1.768 124 P CA -0.222 62.902 63.100 0.039 0.000 0.943 124 P CB -0.141 31.598 31.700 0.066 0.000 1.936 125 D N 0.452 120.877 120.400 0.042 0.000 2.472 125 D HA -0.118 4.521 4.640 -0.003 0.000 0.237 125 D C 1.265 177.640 176.300 0.124 0.000 1.141 125 D CA 0.014 54.069 54.000 0.092 0.000 0.875 125 D CB 0.729 41.524 40.800 -0.008 0.000 1.192 125 D HN 0.322 nan 8.370 nan 0.000 0.450 126 W N 3.880 125.109 121.300 -0.119 0.000 2.318 126 W HA -0.256 4.402 4.660 -0.002 0.000 0.313 126 W C 1.228 177.688 176.519 -0.097 0.000 1.221 126 W CA 0.868 58.065 57.345 -0.246 0.000 1.266 126 W CB -0.016 29.045 29.460 -0.666 0.000 1.150 126 W HN 0.372 nan 8.180 nan 0.000 0.496 127 N N 0.729 119.412 118.700 -0.028 0.000 2.166 127 N HA -0.170 4.568 4.740 -0.003 0.000 0.186 127 N C 1.608 177.046 175.510 -0.121 0.000 1.019 127 N CA 1.806 54.794 53.050 -0.102 0.000 0.856 127 N CB -0.620 37.867 38.487 0.000 0.000 0.993 127 N HN 0.337 nan 8.380 nan 0.000 0.426 128 K N 0.255 120.613 120.400 -0.070 0.000 2.155 128 K HA 0.044 4.363 4.320 -0.003 0.000 0.203 128 K C 1.957 178.562 176.600 0.008 0.000 1.052 128 K CA 0.454 56.714 56.287 -0.045 0.000 0.948 128 K CB 0.062 32.533 32.500 -0.049 0.000 0.728 128 K HN -0.050 nan 8.250 nan 0.000 0.448 129 V N 1.852 121.772 119.914 0.010 0.000 2.358 129 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 129 V C 2.188 178.317 176.094 0.058 0.000 1.047 129 V CA 1.343 63.732 62.300 0.149 0.000 1.035 129 V CB -0.292 31.564 31.823 0.055 0.000 0.658 129 V HN 0.257 nan 8.190 nan 0.000 0.452 130 I N 0.194 120.613 120.570 -0.252 0.000 2.202 130 I HA -0.176 3.993 4.170 -0.003 0.000 0.242 130 I C 2.309 178.363 176.117 -0.106 0.000 1.091 130 I CA 1.608 62.747 61.300 -0.269 0.000 1.368 130 I CB -1.290 36.403 38.000 -0.512 0.000 1.058 130 I HN 0.336 nan 8.210 nan 0.000 0.410 131 D N 1.024 121.371 120.400 -0.087 0.000 2.149 131 D HA -0.134 4.504 4.640 -0.003 0.000 0.198 131 D C 2.249 178.554 176.300 0.008 0.000 0.990 131 D CA 1.503 55.479 54.000 -0.040 0.000 0.839 131 D CB -0.479 40.295 40.800 -0.042 0.000 0.948 131 D HN 0.376 nan 8.370 nan 0.000 0.460 132 G N 0.691 109.533 108.800 0.070 0.000 2.446 132 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.217 132 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.217 132 G C 1.556 176.598 174.900 0.237 0.000 1.168 132 G CA 0.519 45.683 45.100 0.107 0.000 0.771 132 G HN 0.189 nan 8.290 nan 0.000 0.551 133 Q N 0.044 120.019 119.800 0.292 0.000 2.084 133 Q HA -0.041 4.297 4.340 -0.003 0.000 0.202 133 Q C 2.759 178.787 176.000 0.047 0.000 0.978 133 Q CA 0.626 56.548 55.803 0.198 0.000 0.844 133 Q CB -0.341 28.433 28.738 0.060 0.000 0.898 133 Q HN 0.417 nan 8.270 nan 0.000 0.426 134 I N 1.832 122.393 120.570 -0.015 0.000 2.163 134 I HA -0.282 3.887 4.170 -0.003 0.000 0.243 134 I C 1.789 177.898 176.117 -0.013 0.000 1.085 134 I CA 1.258 62.528 61.300 -0.050 0.000 1.347 134 I CB -1.163 36.807 38.000 -0.050 0.000 1.044 134 I HN 0.239 nan 8.210 nan 0.000 0.408 135 N N 0.957 119.665 118.700 0.013 0.000 2.120 135 N HA -0.121 4.618 4.740 -0.003 0.000 0.188 135 N C 2.017 177.554 175.510 0.045 0.000 1.024 135 N CA 1.087 54.147 53.050 0.017 0.000 0.852 135 N CB -0.453 38.033 38.487 -0.000 0.000 1.003 135 N HN 0.351 nan 8.380 nan 0.000 0.424 136 L N 0.613 121.890 121.223 0.091 0.000 2.093 136 L HA -0.046 4.292 4.340 -0.003 0.000 0.208 136 L C 2.618 179.559 176.870 0.118 0.000 1.085 136 L CA 0.794 55.725 54.840 0.152 0.000 0.755 136 L CB -0.327 41.900 42.059 0.281 0.000 0.904 136 L HN 0.168 nan 8.230 nan 0.000 0.435 137 R N 0.447 120.979 120.500 0.054 0.000 2.073 137 R HA -0.182 4.157 4.340 -0.003 0.000 0.234 137 R C 1.847 178.126 176.300 -0.035 0.000 1.134 137 R CA 1.907 57.990 56.100 -0.029 0.000 0.952 137 R CB -0.092 30.153 30.300 -0.091 0.000 0.850 137 R HN 0.298 nan 8.270 nan 0.000 0.433 138 D N 0.224 120.612 120.400 -0.020 0.000 2.144 138 D HA -0.129 4.510 4.640 -0.003 0.000 0.199 138 D C 1.680 177.976 176.300 -0.007 0.000 0.984 138 D CA 1.428 55.417 54.000 -0.018 0.000 0.834 138 D CB -0.196 40.599 40.800 -0.009 0.000 0.955 138 D HN 0.409 nan 8.370 nan 0.000 0.465 139 A N 0.579 123.408 122.820 0.016 0.000 1.873 139 A HA -0.113 4.206 4.320 -0.003 0.000 0.215 139 A C 2.533 180.124 177.584 0.012 0.000 1.186 139 A CA 1.054 53.108 52.037 0.028 0.000 0.616 139 A CB -0.760 18.281 19.000 0.068 0.000 0.823 139 A HN 0.131 nan 8.150 nan 0.000 0.442 140 V N 1.237 121.153 119.914 0.003 0.000 2.332 140 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 140 V C 1.922 177.974 176.094 -0.070 0.000 1.055 140 V CA 2.145 64.419 62.300 -0.043 0.000 1.038 140 V CB -0.907 30.858 31.823 -0.097 0.000 0.651 140 V HN 0.558 nan 8.190 nan 0.000 0.450 141 N N -0.023 118.636 118.700 -0.068 0.000 2.515 141 N HA 0.048 4.787 4.740 -0.003 0.000 0.185 141 N C 1.586 177.065 175.510 -0.051 0.000 1.109 141 N CA 1.073 54.079 53.050 -0.073 0.000 0.903 141 N CB 0.448 38.889 38.487 -0.076 0.000 0.969 141 N HN 0.600 nan 8.380 nan 0.000 0.450 142 G N -0.157 108.623 108.800 -0.034 0.000 2.176 142 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.253 142 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.253 142 G C 0.980 175.870 174.900 -0.016 0.000 0.979 142 G CA 1.070 46.157 45.100 -0.023 0.000 0.641 142 G HN 0.490 nan 8.290 nan 0.000 0.530 143 T N -1.729 112.815 114.554 -0.017 0.000 3.040 143 T HA 0.468 4.817 4.350 -0.003 0.000 0.250 143 T C 1.410 176.111 174.700 0.001 0.000 1.058 143 T CA 0.433 62.526 62.100 -0.012 0.000 0.988 143 T CB 0.477 69.334 68.868 -0.019 0.000 0.993 143 T HN 0.867 nan 8.240 nan 0.000 0.519 144 I N 2.468 123.042 120.570 0.006 0.000 2.826 144 I HA 0.196 4.365 4.170 -0.003 0.000 0.295 144 I C -0.185 175.956 176.117 0.040 0.000 1.213 144 I CA 0.551 61.863 61.300 0.020 0.000 1.436 144 I CB 0.458 38.468 38.000 0.017 0.000 1.348 144 I HN 0.268 nan 8.210 nan 0.000 0.570 145 S N 5.850 121.589 115.700 0.065 0.000 2.556 145 S HA 0.593 5.062 4.470 -0.003 0.000 0.271 145 S C -1.630 173.074 174.600 0.173 0.000 1.135 145 S CA -0.486 57.774 58.200 0.099 0.000 0.858 145 S CB 1.379 64.611 63.200 0.054 0.000 1.114 145 S HN 0.547 nan 8.310 nan 0.000 0.468 146 Y N 1.381 121.718 120.300 0.062 0.000 2.442 146 Y HA 0.529 5.077 4.550 -0.003 0.000 0.330 146 Y C -1.072 174.914 175.900 0.145 0.000 1.100 146 Y CA -0.255 57.879 58.100 0.058 0.000 1.034 146 Y CB 1.963 40.414 38.460 -0.015 0.000 1.285 146 Y HN 0.582 nan 8.280 nan 0.000 0.440 147 T N 6.406 120.734 114.554 -0.377 0.000 2.786 147 T HA 0.282 4.630 4.350 -0.003 0.000 0.283 147 T C -0.521 173.914 174.700 -0.442 0.000 0.992 147 T CA -0.889 61.080 62.100 -0.218 0.000 0.954 147 T CB 0.408 69.192 68.868 -0.140 0.000 0.934 147 T HN 0.714 nan 8.240 nan 0.000 0.440 148 N N 1.852 120.498 118.700 -0.089 0.000 2.364 148 N HA 0.326 5.064 4.740 -0.003 0.000 0.264 148 N C 1.375 176.869 175.510 -0.027 0.000 1.263 148 N CA -0.044 53.000 53.050 -0.011 0.000 0.959 148 N CB 0.020 38.676 38.487 0.282 0.000 1.204 148 N HN 0.532 nan 8.380 nan 0.000 0.550 149 E N -0.682 119.522 120.200 0.007 0.000 2.153 149 E HA -0.058 4.291 4.350 -0.003 0.000 0.194 149 E C 1.830 178.433 176.600 0.006 0.000 0.988 149 E CA 1.726 58.125 56.400 -0.002 0.000 0.811 149 E CB -1.154 28.554 29.700 0.013 0.000 0.746 149 E HN 0.829 nan 8.360 nan 0.000 0.466 150 A N -1.005 121.831 122.820 0.028 0.000 2.235 150 A HA 0.449 4.768 4.320 -0.003 0.000 0.208 150 A C 2.295 179.883 177.584 0.007 0.000 1.172 150 A CA 1.294 53.344 52.037 0.022 0.000 0.786 150 A CB -0.474 18.549 19.000 0.037 0.000 0.804 150 A HN 1.579 nan 8.150 nan 0.000 0.479 151 G N -0.811 107.988 108.800 -0.001 0.000 2.157 151 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.248 151 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.248 151 G C 0.206 175.090 174.900 -0.027 0.000 0.979 151 G CA 0.431 45.520 45.100 -0.020 0.000 0.650 151 G HN 0.719 nan 8.290 nan 0.000 0.529 152 K N 0.551 120.944 120.400 -0.012 0.000 2.297 152 K HA 0.610 4.928 4.320 -0.003 0.000 0.286 152 K C 0.197 176.752 176.600 -0.075 0.000 1.053 152 K CA -0.726 55.513 56.287 -0.081 0.000 0.940 152 K CB 0.445 32.876 32.500 -0.115 0.000 1.019 152 K HN 0.288 nan 8.250 nan 0.000 0.475 153 I N 4.620 125.107 120.570 -0.137 0.000 2.428 153 I HA 0.236 4.405 4.170 -0.003 0.000 0.296 153 I C -1.320 174.691 176.117 -0.176 0.000 0.985 153 I CA -0.804 60.464 61.300 -0.054 0.000 1.260 153 I CB 0.586 38.566 38.000 -0.033 0.000 1.389 153 I HN 0.634 nan 8.210 nan 0.000 0.484 154 Y N 5.962 126.298 120.300 0.060 0.000 2.341 154 Y HA 0.510 5.058 4.550 -0.002 0.000 0.338 154 Y C -0.289 175.629 175.900 0.031 0.000 0.965 154 Y CA -0.548 57.581 58.100 0.048 0.000 1.108 154 Y CB 1.552 40.057 38.460 0.074 0.000 1.180 154 Y HN 0.481 nan 8.280 nan 0.000 0.458 155 Q N 2.294 122.165 119.800 0.118 0.000 2.495 155 Q HA 0.546 4.884 4.340 -0.003 0.000 0.287 155 Q C -1.324 174.699 176.000 0.038 0.000 1.078 155 Q CA -1.250 54.591 55.803 0.063 0.000 0.793 155 Q CB 2.841 31.594 28.738 0.026 0.000 1.459 155 Q HN 0.576 nan 8.270 nan 0.000 0.422 156 L N 2.309 123.544 121.223 0.019 0.000 2.410 156 L HA 0.191 4.529 4.340 -0.003 0.000 0.273 156 L C 0.577 177.447 176.870 -0.001 0.000 1.152 156 L CA -0.135 54.707 54.840 0.004 0.000 0.855 156 L CB 0.038 42.096 42.059 -0.001 0.000 1.129 156 L HN 0.531 nan 8.230 nan 0.000 0.463 157 K N 4.094 124.491 120.400 -0.005 0.000 2.180 157 K HA 0.366 4.685 4.320 -0.003 0.000 0.251 157 K C -2.512 174.084 176.600 -0.006 0.000 1.014 157 K CA -1.526 54.756 56.287 -0.007 0.000 0.913 157 K CB 0.133 32.628 32.500 -0.009 0.000 1.008 157 K HN 0.183 nan 8.250 nan 0.000 0.490 158 P HA 0.021 nan 4.420 nan 0.000 0.268 158 P C -1.178 176.121 177.300 -0.002 0.000 1.205 158 P CA 0.026 63.123 63.100 -0.005 0.000 0.771 158 P CB 0.197 31.894 31.700 -0.005 0.000 0.858 159 N N -0.757 117.943 118.700 -0.001 0.000 2.708 159 N HA -0.096 4.643 4.740 -0.003 0.000 0.255 159 N C -2.077 173.437 175.510 0.008 0.000 1.046 159 N CA 0.275 53.327 53.050 0.004 0.000 0.715 159 N CB -1.641 36.850 38.487 0.006 0.000 0.895 159 N HN 0.402 nan 8.380 nan 0.000 0.545 160 P HA 0.215 nan 4.420 nan 0.000 0.271 160 P C 0.188 177.505 177.300 0.027 0.000 1.233 160 P CA -0.229 62.877 63.100 0.011 0.000 0.789 160 P CB 0.539 32.245 31.700 0.011 0.000 0.951 161 A N 1.359 124.199 122.820 0.035 0.000 2.492 161 A HA 0.153 4.471 4.320 -0.003 0.000 0.236 161 A C 0.359 177.994 177.584 0.085 0.000 1.078 161 A CA -0.335 51.739 52.037 0.062 0.000 0.773 161 A CB -0.388 18.656 19.000 0.075 0.000 1.023 161 A HN 0.377 nan 8.150 nan 0.000 0.504 162 V N 1.947 121.917 119.914 0.093 0.000 2.655 162 V HA 0.117 4.236 4.120 -0.003 0.000 0.300 162 V C 0.322 176.491 176.094 0.124 0.000 1.044 162 V CA 0.027 62.395 62.300 0.113 0.000 1.095 162 V CB 0.749 32.653 31.823 0.135 0.000 0.952 162 V HN 0.709 nan 8.190 nan 0.000 0.485 163 L N 7.098 128.383 121.223 0.104 0.000 2.289 163 L HA 0.614 4.953 4.340 -0.003 0.000 0.285 163 L C -0.397 176.481 176.870 0.012 0.000 1.049 163 L CA 0.424 55.290 54.840 0.043 0.000 0.804 163 L CB 0.860 42.951 42.059 0.054 0.000 1.195 163 L HN 0.501 nan 8.230 nan 0.000 0.428 164 I N 4.418 124.923 120.570 -0.108 0.000 2.582 164 I HA 0.296 4.465 4.170 -0.003 0.000 0.292 164 I C -0.964 174.969 176.117 -0.306 0.000 1.066 164 I CA -0.673 60.561 61.300 -0.111 0.000 1.053 164 I CB 1.980 40.023 38.000 0.072 0.000 1.241 164 I HN 0.577 nan 8.210 nan 0.000 0.421 165 C N 6.505 125.541 119.300 -0.440 0.000 2.273 165 C HA 0.462 4.921 4.460 -0.003 0.000 0.328 165 C C 0.381 175.412 174.990 0.068 0.000 1.275 165 C CA -0.499 58.283 59.018 -0.394 0.000 1.704 165 C CB 0.250 27.483 27.740 -0.845 0.000 2.326 165 C HN 0.878 nan 8.230 nan 0.000 0.517 166 R N 4.813 125.382 120.500 0.115 0.000 2.221 166 R HA 0.561 4.900 4.340 -0.003 0.000 0.327 166 R C 0.027 176.541 176.300 0.357 0.000 1.033 166 R CA -0.321 55.933 56.100 0.256 0.000 0.887 166 R CB 0.878 31.265 30.300 0.145 0.000 1.057 166 R HN 0.818 nan 8.270 nan 0.000 0.455 167 V N 1.810 121.948 119.914 0.375 0.000 2.904 167 V HA 0.482 4.601 4.120 -0.003 0.000 0.305 167 V C 0.345 176.618 176.094 0.299 0.000 1.067 167 V CA -0.953 61.567 62.300 0.368 0.000 1.044 167 V CB 1.173 33.229 31.823 0.388 0.000 1.050 167 V HN 0.776 nan 8.190 nan 0.000 0.475 168 R N 1.534 122.189 120.500 0.257 0.000 2.734 168 R HA 0.385 4.724 4.340 -0.003 0.000 0.266 168 R C 0.850 177.235 176.300 0.141 0.000 1.044 168 R CA 0.543 56.733 56.100 0.150 0.000 1.128 168 R CB 0.331 30.669 30.300 0.064 0.000 1.010 168 R HN 1.139 nan 8.270 nan 0.000 0.461 169 G N 1.102 109.917 108.800 0.026 0.000 2.634 169 G HA2 0.086 4.044 3.960 -0.003 0.000 0.255 169 G HA3 0.086 4.044 3.960 -0.003 0.000 0.255 169 G C 1.013 175.869 174.900 -0.073 0.000 1.205 169 G CA -0.642 44.491 45.100 0.055 0.000 0.884 169 G HN 0.550 nan 8.290 nan 0.000 0.549 170 L N 0.395 121.641 121.223 0.038 0.000 2.191 170 L HA -0.094 4.244 4.340 -0.003 0.000 0.212 170 L C 2.570 179.363 176.870 -0.128 0.000 1.103 170 L CA 1.144 55.923 54.840 -0.101 0.000 0.769 170 L CB -0.390 41.562 42.059 -0.179 0.000 0.908 170 L HN 0.781 nan 8.230 nan 0.000 0.438 171 H N -0.545 118.432 119.070 -0.155 0.000 2.547 171 H HA 0.114 4.668 4.556 -0.003 0.000 0.272 171 H C 0.795 176.047 175.328 -0.126 0.000 0.989 171 H CA -0.122 55.841 56.048 -0.141 0.000 1.214 171 H CB -0.326 29.330 29.762 -0.176 0.000 1.389 171 H HN 0.260 nan 8.280 nan 0.000 0.577 172 L N 4.008 124.857 121.223 -0.624 0.000 2.305 172 L HA 0.296 4.634 4.340 -0.003 0.000 0.281 172 L C -2.134 174.613 176.870 -0.206 0.000 1.085 172 L CA -2.020 52.544 54.840 -0.459 0.000 0.813 172 L CB 1.422 43.166 42.059 -0.525 0.000 1.157 172 L HN 0.063 nan 8.230 nan 0.000 0.436 173 P HA 0.129 nan 4.420 nan 0.000 0.282 173 P C -1.037 176.270 177.300 0.012 0.000 1.249 173 P CA -0.533 62.563 63.100 -0.007 0.000 0.806 173 P CB 1.426 33.179 31.700 0.089 0.000 0.984 174 E N 2.311 122.539 120.200 0.048 0.000 2.028 174 E HA 0.090 4.439 4.350 -0.003 0.000 0.266 174 E C 1.065 177.706 176.600 0.069 0.000 0.962 174 E CA -0.476 55.967 56.400 0.073 0.000 0.784 174 E CB 0.271 29.922 29.700 -0.082 0.000 1.114 174 E HN 0.344 nan 8.360 nan 0.000 0.414 175 K N 2.837 123.284 120.400 0.079 0.000 2.439 175 K HA -0.080 4.238 4.320 -0.003 0.000 0.197 175 K C 0.157 176.533 176.600 -0.372 0.000 1.041 175 K CA 0.971 57.148 56.287 -0.184 0.000 0.970 175 K CB -0.085 32.218 32.500 -0.329 0.000 0.773 175 K HN 0.449 nan 8.250 nan 0.000 0.479 176 H N 0.188 119.187 119.070 -0.118 0.000 2.539 176 H HA 0.210 4.764 4.556 -0.002 0.000 0.269 176 H C -0.625 174.522 175.328 -0.302 0.000 0.980 176 H CA -0.171 55.682 56.048 -0.324 0.000 1.152 176 H CB 0.682 30.014 29.762 -0.717 0.000 1.407 176 H HN -0.082 nan 8.280 nan 0.000 0.564 177 V N 1.491 121.334 119.914 -0.118 0.000 2.577 177 V HA 0.353 4.471 4.120 -0.003 0.000 0.303 177 V C -0.094 175.921 176.094 -0.132 0.000 1.042 177 V CA -0.848 61.318 62.300 -0.223 0.000 0.872 177 V CB 1.874 33.616 31.823 -0.135 0.000 0.998 177 V HN 0.375 nan 8.190 nan 0.000 0.423 178 T N 0.305 114.774 114.554 -0.141 0.000 2.907 178 T HA 0.744 5.092 4.350 -0.003 0.000 0.292 178 T C -1.485 173.265 174.700 0.083 0.000 1.043 178 T CA -0.642 61.443 62.100 -0.024 0.000 1.003 178 T CB 2.428 71.269 68.868 -0.045 0.000 1.084 178 T HN 0.716 nan 8.240 nan 0.000 0.483 179 W N 2.951 124.202 121.300 -0.082 0.000 2.715 179 W HA 0.588 5.247 4.660 -0.002 0.000 0.331 179 W C 0.200 176.687 176.519 -0.054 0.000 1.031 179 W CA -1.411 55.896 57.345 -0.064 0.000 1.237 179 W CB 0.794 30.224 29.460 -0.051 0.000 1.378 179 W HN 1.016 nan 8.180 nan 0.000 0.454 180 R N 4.446 124.687 120.500 -0.432 0.000 3.516 180 R HA -0.196 4.143 4.340 -0.003 0.000 0.271 180 R C 1.140 177.279 176.300 -0.269 0.000 1.098 180 R CA 1.395 57.210 56.100 -0.476 0.000 0.732 180 R CB -1.620 28.171 30.300 -0.849 0.000 1.152 180 R HN 1.476 nan 8.270 nan 0.000 0.455 181 G N -1.144 107.565 108.800 -0.152 0.000 2.205 181 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.261 181 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.261 181 G C -0.106 174.743 174.900 -0.085 0.000 0.980 181 G CA 0.611 45.648 45.100 -0.105 0.000 0.632 181 G HN 0.368 nan 8.290 nan 0.000 0.533 182 E N 0.325 120.477 120.200 -0.079 0.000 2.195 182 E HA 0.662 5.010 4.350 -0.003 0.000 0.271 182 E C 0.566 177.168 176.600 0.005 0.000 0.923 182 E CA -0.026 56.348 56.400 -0.042 0.000 0.790 182 E CB 1.596 31.266 29.700 -0.050 0.000 1.155 182 E HN 0.833 nan 8.360 nan 0.000 0.402 183 A N 3.331 126.151 122.820 -0.000 0.000 2.565 183 A HA 0.140 4.458 4.320 -0.003 0.000 0.237 183 A C 0.763 178.382 177.584 0.059 0.000 1.053 183 A CA 0.001 52.047 52.037 0.015 0.000 0.755 183 A CB -0.569 18.443 19.000 0.020 0.000 0.980 183 A HN 0.635 nan 8.150 nan 0.000 0.506 184 I N 0.301 120.915 120.570 0.073 0.000 2.945 184 I HA 0.470 4.638 4.170 -0.003 0.000 0.292 184 I C -2.467 173.701 176.117 0.084 0.000 1.093 184 I CA -2.408 58.956 61.300 0.107 0.000 1.336 184 I CB 0.406 38.475 38.000 0.115 0.000 1.435 184 I HN 0.269 nan 8.210 nan 0.000 0.593 185 P HA 0.104 nan 4.420 nan 0.000 0.271 185 P C 0.766 178.133 177.300 0.111 0.000 1.233 185 P CA 0.074 63.209 63.100 0.059 0.000 0.764 185 P CB 1.093 32.822 31.700 0.048 0.000 0.825 186 G N 2.572 111.410 108.800 0.064 0.000 2.450 186 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.220 186 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.220 186 G C 1.535 176.559 174.900 0.207 0.000 1.130 186 G CA 0.617 45.781 45.100 0.107 0.000 0.760 186 G HN 0.421 nan 8.290 nan 0.000 0.557 187 S N 0.430 116.244 115.700 0.190 0.000 2.365 187 S HA -0.078 4.391 4.470 -0.003 0.000 0.225 187 S C 2.260 177.102 174.600 0.404 0.000 1.039 187 S CA 1.101 59.507 58.200 0.343 0.000 1.033 187 S CB -0.262 63.134 63.200 0.327 0.000 0.887 187 S HN 0.343 nan 8.310 nan 0.000 0.447 188 L N -0.412 120.984 121.223 0.290 0.000 2.109 188 L HA -0.017 4.321 4.340 -0.003 0.000 0.207 188 L C 2.209 179.255 176.870 0.294 0.000 1.086 188 L CA 1.020 56.017 54.840 0.262 0.000 0.760 188 L CB -0.458 41.687 42.059 0.143 0.000 0.910 188 L HN 0.259 nan 8.230 nan 0.000 0.437 189 F N 1.489 121.523 119.950 0.141 0.000 2.069 189 F HA -0.280 4.245 4.527 -0.002 0.000 0.298 189 F C 2.228 178.081 175.800 0.089 0.000 1.113 189 F CA 1.934 60.005 58.000 0.117 0.000 1.214 189 F CB -0.100 38.972 39.000 0.121 0.000 0.978 189 F HN 0.127 nan 8.300 nan 0.000 0.474 190 D N -0.076 120.486 120.400 0.269 0.000 2.097 190 D HA -0.207 4.431 4.640 -0.003 0.000 0.197 190 D C 2.050 178.456 176.300 0.177 0.000 0.984 190 D CA 1.492 55.506 54.000 0.023 0.000 0.826 190 D CB -0.936 39.863 40.800 -0.003 0.000 0.973 190 D HN 0.372 nan 8.370 nan 0.000 0.460 191 F N 2.034 122.101 119.950 0.196 0.000 2.069 191 F HA -0.168 4.357 4.527 -0.003 0.000 0.298 191 F C 2.220 178.204 175.800 0.307 0.000 1.113 191 F CA 1.798 59.907 58.000 0.182 0.000 1.214 191 F CB -0.478 38.562 39.000 0.066 0.000 0.978 191 F HN -0.053 nan 8.300 nan 0.000 0.474 192 A N 0.866 123.672 122.820 -0.022 0.000 1.883 192 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 192 A C 2.336 180.008 177.584 0.146 0.000 1.186 192 A CA 2.070 54.092 52.037 -0.025 0.000 0.624 192 A CB -1.252 17.716 19.000 -0.054 0.000 0.822 192 A HN 0.538 nan 8.150 nan 0.000 0.444 193 L N -2.588 118.658 121.223 0.037 0.000 2.095 193 L HA -0.109 4.229 4.340 -0.003 0.000 0.204 193 L C 2.594 179.628 176.870 0.272 0.000 1.080 193 L CA 1.466 56.382 54.840 0.127 0.000 0.759 193 L CB -0.624 41.370 42.059 -0.107 0.000 0.914 193 L HN 0.562 nan 8.230 nan 0.000 0.439 194 Y N 0.298 120.687 120.300 0.148 0.000 2.163 194 Y HA -0.321 4.227 4.550 -0.003 0.000 0.288 194 Y C 2.452 178.458 175.900 0.176 0.000 1.136 194 Y CA 1.386 59.599 58.100 0.189 0.000 1.147 194 Y CB -0.410 38.203 38.460 0.256 0.000 0.987 194 Y HN 0.096 nan 8.280 nan 0.000 0.509 195 F N -0.185 119.804 119.950 0.065 0.000 2.069 195 F HA -0.266 4.260 4.527 -0.003 0.000 0.298 195 F C 2.192 177.919 175.800 -0.123 0.000 1.113 195 F CA 2.055 60.011 58.000 -0.073 0.000 1.214 195 F CB -1.165 37.669 39.000 -0.277 0.000 0.978 195 F HN 0.148 nan 8.300 nan 0.000 0.474 196 F N 0.580 120.396 119.950 -0.224 0.000 2.102 196 F HA -0.237 4.289 4.527 -0.002 0.000 0.298 196 F C 2.700 178.201 175.800 -0.499 0.000 1.105 196 F CA 2.216 59.942 58.000 -0.455 0.000 1.239 196 F CB -0.832 38.024 39.000 -0.239 0.000 0.991 196 F HN 0.062 nan 8.300 nan 0.000 0.474 197 H N -0.451 118.483 119.070 -0.226 0.000 2.495 197 H HA 0.041 4.595 4.556 -0.003 0.000 0.287 197 H C 0.995 176.021 175.328 -0.503 0.000 1.033 197 H CA 1.622 57.474 56.048 -0.327 0.000 1.307 197 H CB -0.233 29.467 29.762 -0.104 0.000 1.401 197 H HN 0.454 nan 8.280 nan 0.000 0.555 198 N N -0.617 117.775 118.700 -0.515 0.000 2.193 198 N HA -0.026 4.713 4.740 -0.003 0.000 0.210 198 N C 1.382 176.506 175.510 -0.643 0.000 1.215 198 N CA -0.120 52.580 53.050 -0.583 0.000 0.901 198 N CB 0.166 38.224 38.487 -0.715 0.000 1.060 198 N HN 0.300 nan 8.380 nan 0.000 0.508 199 Y N 0.992 120.798 120.300 -0.822 0.000 2.207 199 Y HA -0.099 4.449 4.550 -0.003 0.000 0.287 199 Y C 1.932 177.521 175.900 -0.519 0.000 1.156 199 Y CA 1.144 58.801 58.100 -0.737 0.000 1.182 199 Y CB -0.485 37.316 38.460 -1.097 0.000 0.979 199 Y HN 0.006 nan 8.280 nan 0.000 0.521 200 Q N 0.962 119.969 119.800 -1.321 0.000 2.020 200 Q HA -0.126 4.213 4.340 -0.003 0.000 0.202 200 Q C 2.712 178.410 176.000 -0.503 0.000 0.982 200 Q CA 1.524 56.779 55.803 -0.914 0.000 0.838 200 Q CB -0.390 27.777 28.738 -0.953 0.000 0.899 200 Q HN 0.680 nan 8.270 nan 0.000 0.423 201 A N 0.768 123.309 122.820 -0.465 0.000 1.930 201 A HA -0.127 4.192 4.320 -0.003 0.000 0.217 201 A C 2.101 179.527 177.584 -0.264 0.000 1.175 201 A CA 0.926 52.777 52.037 -0.311 0.000 0.627 201 A CB -0.644 18.191 19.000 -0.276 0.000 0.815 201 A HN 0.259 nan 8.150 nan 0.000 0.443 202 L N -0.681 120.358 121.223 -0.307 0.000 2.012 202 L HA -0.211 4.128 4.340 -0.003 0.000 0.210 202 L C 2.564 179.303 176.870 -0.219 0.000 1.073 202 L CA 1.331 56.008 54.840 -0.272 0.000 0.748 202 L CB -0.506 41.344 42.059 -0.348 0.000 0.891 202 L HN 0.374 nan 8.230 nan 0.000 0.431 203 L N -0.822 120.276 121.223 -0.210 0.000 2.093 203 L HA -0.143 4.195 4.340 -0.003 0.000 0.208 203 L C 2.790 179.592 176.870 -0.113 0.000 1.085 203 L CA 0.956 55.717 54.840 -0.132 0.000 0.755 203 L CB -0.659 41.345 42.059 -0.092 0.000 0.904 203 L HN 0.226 nan 8.230 nan 0.000 0.435 204 A N 0.964 123.698 122.820 -0.144 0.000 1.969 204 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 204 A C 2.143 179.673 177.584 -0.091 0.000 1.169 204 A CA 1.696 53.663 52.037 -0.116 0.000 0.635 204 A CB -0.374 18.543 19.000 -0.140 0.000 0.810 204 A HN 0.536 nan 8.150 nan 0.000 0.445 205 K N -1.595 118.746 120.400 -0.098 0.000 2.417 205 K HA 0.372 4.690 4.320 -0.003 0.000 0.196 205 K C 0.828 177.398 176.600 -0.051 0.000 1.023 205 K CA 0.643 56.886 56.287 -0.073 0.000 1.122 205 K CB -0.220 32.233 32.500 -0.079 0.000 0.850 205 K HN 0.763 nan 8.250 nan 0.000 0.521 206 G N 0.313 109.084 108.800 -0.048 0.000 2.141 206 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.231 206 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.231 206 G C 0.086 174.985 174.900 -0.003 0.000 0.984 206 G CA 0.288 45.377 45.100 -0.018 0.000 0.660 206 G HN 0.462 nan 8.290 nan 0.000 0.525 207 S N -1.392 114.278 115.700 -0.049 0.000 2.816 207 S HA 0.971 5.440 4.470 -0.003 0.000 0.253 207 S C 0.568 175.048 174.600 -0.200 0.000 1.055 207 S CA 0.788 58.943 58.200 -0.076 0.000 1.032 207 S CB 1.613 64.729 63.200 -0.140 0.000 1.270 207 S HN 1.931 nan 8.310 nan 0.000 0.587 208 G N 0.530 108.943 108.800 -0.644 0.000 2.506 208 G HA2 0.484 4.443 3.960 -0.003 0.000 0.292 208 G HA3 0.484 4.443 3.960 -0.003 0.000 0.292 208 G C -3.368 170.957 174.900 -0.958 0.000 1.425 208 G CA -0.794 43.934 45.100 -0.621 0.000 0.788 208 G HN 0.459 nan 8.290 nan 0.000 0.490 209 P HA 0.357 nan 4.420 nan 0.000 0.279 209 P C -1.504 175.790 177.300 -0.010 0.000 1.318 209 P CA -0.040 62.962 63.100 -0.163 0.000 0.819 209 P CB 0.169 31.999 31.700 0.216 0.000 0.927 210 Y N 3.232 123.408 120.300 -0.205 0.000 2.393 210 Y HA 0.557 5.106 4.550 -0.003 0.000 0.341 210 Y C 0.171 175.710 175.900 -0.601 0.000 0.988 210 Y CA -1.361 56.585 58.100 -0.256 0.000 1.078 210 Y CB 1.238 39.600 38.460 -0.164 0.000 1.203 210 Y HN 0.215 nan 8.280 nan 0.000 0.453 211 F N 1.106 121.126 119.950 0.117 0.000 2.577 211 F HA 0.514 5.039 4.527 -0.003 0.000 0.318 211 F C -1.012 174.761 175.800 -0.045 0.000 1.065 211 F CA -1.425 56.614 58.000 0.066 0.000 0.929 211 F CB 1.704 40.759 39.000 0.091 0.000 1.237 211 F HN 0.316 nan 8.300 nan 0.000 0.468 212 Y N 2.435 122.857 120.300 0.202 0.000 2.352 212 Y HA 0.635 5.183 4.550 -0.003 0.000 0.339 212 Y C -0.711 175.257 175.900 0.113 0.000 0.992 212 Y CA -0.723 57.465 58.100 0.147 0.000 1.100 212 Y CB 1.419 39.970 38.460 0.151 0.000 1.192 212 Y HN 0.282 nan 8.280 nan 0.000 0.458 213 L N 7.578 128.931 121.223 0.217 0.000 2.319 213 L HA 0.513 4.852 4.340 -0.003 0.000 0.281 213 L C -2.574 174.411 176.870 0.191 0.000 1.005 213 L CA -1.968 52.899 54.840 0.044 0.000 0.828 213 L CB 1.562 43.463 42.059 -0.263 0.000 1.227 213 L HN 0.386 nan 8.230 nan 0.000 0.415 214 P HA 0.284 nan 4.420 nan 0.000 0.287 214 P C -0.685 176.762 177.300 0.244 0.000 1.279 214 P CA -0.538 62.709 63.100 0.245 0.000 0.867 214 P CB 1.601 33.447 31.700 0.243 0.000 1.127 215 K N -1.615 118.928 120.400 0.238 0.000 3.209 215 K HA -0.096 4.222 4.320 -0.003 0.000 0.289 215 K C -0.080 176.644 176.600 0.206 0.000 1.191 215 K CA 0.690 57.115 56.287 0.231 0.000 0.851 215 K CB -2.304 30.344 32.500 0.246 0.000 1.242 215 K HN 0.550 nan 8.250 nan 0.000 0.480 216 T N 1.171 115.853 114.554 0.213 0.000 2.946 216 T HA -0.010 4.339 4.350 -0.003 0.000 0.311 216 T C 1.331 176.124 174.700 0.154 0.000 1.063 216 T CA 0.279 62.499 62.100 0.200 0.000 1.139 216 T CB 0.943 69.947 68.868 0.228 0.000 0.994 216 T HN 0.237 nan 8.240 nan 0.000 0.547 217 Q N 0.644 120.511 119.800 0.112 0.000 2.353 217 Q HA 0.181 4.519 4.340 -0.003 0.000 0.240 217 Q C 0.691 176.741 176.000 0.084 0.000 0.868 217 Q CA -0.051 55.799 55.803 0.078 0.000 0.944 217 Q CB 0.699 29.454 28.738 0.027 0.000 1.104 217 Q HN 0.753 nan 8.270 nan 0.000 0.531 218 S N -1.279 114.466 115.700 0.076 0.000 2.607 218 S HA 0.189 4.657 4.470 -0.003 0.000 0.273 218 S C 0.134 174.803 174.600 0.115 0.000 1.148 218 S CA -1.056 57.176 58.200 0.053 0.000 0.833 218 S CB 0.283 63.414 63.200 -0.115 0.000 1.130 218 S HN 0.461 nan 8.310 nan 0.000 0.470 219 W N 1.060 122.439 121.300 0.132 0.000 2.392 219 W HA -0.083 4.576 4.660 -0.002 0.000 0.279 219 W C 0.785 177.384 176.519 0.132 0.000 1.225 219 W CA 1.418 58.851 57.345 0.147 0.000 1.233 219 W CB -1.066 28.485 29.460 0.152 0.000 1.122 219 W HN 0.727 nan 8.180 nan 0.000 0.561 220 Q N 1.304 120.683 119.800 -0.701 0.000 2.167 220 Q HA -0.142 4.196 4.340 -0.003 0.000 0.202 220 Q C 2.073 177.981 176.000 -0.154 0.000 0.970 220 Q CA 2.278 57.704 55.803 -0.628 0.000 0.855 220 Q CB -0.451 27.812 28.738 -0.791 0.000 0.911 220 Q HN 0.456 nan 8.270 nan 0.000 0.438 221 E N 0.194 120.342 120.200 -0.087 0.000 2.072 221 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 221 E C 1.948 178.685 176.600 0.229 0.000 0.985 221 E CA 0.884 57.291 56.400 0.013 0.000 0.801 221 E CB -0.172 29.534 29.700 0.010 0.000 0.750 221 E HN 0.402 nan 8.360 nan 0.000 0.452 222 A N 1.526 124.514 122.820 0.280 0.000 1.902 222 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 222 A C 2.394 180.153 177.584 0.291 0.000 1.181 222 A CA 1.660 53.907 52.037 0.351 0.000 0.623 222 A CB -0.628 18.576 19.000 0.340 0.000 0.818 222 A HN 0.293 nan 8.150 nan 0.000 0.443 223 A N -1.566 121.418 122.820 0.273 0.000 1.933 223 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 223 A C 1.977 179.631 177.584 0.116 0.000 1.175 223 A CA 1.523 53.696 52.037 0.227 0.000 0.628 223 A CB -0.888 18.288 19.000 0.293 0.000 0.814 223 A HN 0.867 nan 8.150 nan 0.000 0.444 224 W N -0.697 120.527 121.300 -0.126 0.000 2.355 224 W HA -0.205 4.454 4.660 -0.002 0.000 0.309 224 W C 1.947 178.163 176.519 -0.506 0.000 1.206 224 W CA 1.856 59.021 57.345 -0.300 0.000 1.284 224 W CB -0.479 28.760 29.460 -0.368 0.000 1.145 224 W HN 0.441 nan 8.180 nan 0.000 0.502 225 W N 0.065 121.211 121.300 -0.256 0.000 2.338 225 W HA -0.251 4.408 4.660 -0.003 0.000 0.304 225 W C 3.126 178.957 176.519 -1.147 0.000 1.212 225 W CA 1.770 58.581 57.345 -0.890 0.000 1.264 225 W CB -1.118 27.956 29.460 -0.642 0.000 1.142 225 W HN -0.150 nan 8.180 nan 0.000 0.512 226 S N 0.350 115.881 115.700 -0.282 0.000 2.370 226 S HA -0.238 4.231 4.470 -0.003 0.000 0.226 226 S C 1.619 176.086 174.600 -0.222 0.000 1.033 226 S CA 1.831 59.970 58.200 -0.102 0.000 1.011 226 S CB -0.290 62.993 63.200 0.138 0.000 0.852 226 S HN 0.330 nan 8.310 nan 0.000 0.457 227 E N -0.021 119.970 120.200 -0.349 0.000 2.072 227 E HA -0.080 4.269 4.350 -0.003 0.000 0.191 227 E C 2.189 178.355 176.600 -0.723 0.000 0.985 227 E CA 1.317 57.505 56.400 -0.353 0.000 0.801 227 E CB -0.217 29.338 29.700 -0.241 0.000 0.750 227 E HN 0.391 nan 8.360 nan 0.000 0.452 228 V N 1.166 120.249 119.914 -1.385 0.000 2.295 228 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 228 V C 2.077 177.749 176.094 -0.704 0.000 1.049 228 V CA 1.677 63.041 62.300 -1.560 0.000 1.024 228 V CB -0.544 30.117 31.823 -1.937 0.000 0.648 228 V HN 0.171 nan 8.190 nan 0.000 0.447 229 F N 0.866 120.403 119.950 -0.689 0.000 2.134 229 F HA -0.126 4.399 4.527 -0.002 0.000 0.299 229 F C 2.727 178.365 175.800 -0.270 0.000 1.097 229 F CA 1.418 59.083 58.000 -0.557 0.000 1.264 229 F CB -1.461 36.966 39.000 -0.956 0.000 1.001 229 F HN 0.083 nan 8.300 nan 0.000 0.479 230 S N -1.084 114.625 115.700 0.015 0.000 2.383 230 S HA -0.223 4.245 4.470 -0.003 0.000 0.227 230 S C 1.921 176.581 174.600 0.100 0.000 1.026 230 S CA 0.917 59.198 58.200 0.134 0.000 0.981 230 S CB -0.747 62.542 63.200 0.150 0.000 0.818 230 S HN 0.460 nan 8.310 nan 0.000 0.472 231 Y N 2.302 122.591 120.300 -0.019 0.000 2.145 231 Y HA -0.172 4.376 4.550 -0.002 0.000 0.286 231 Y C 2.429 178.377 175.900 0.080 0.000 1.145 231 Y CA 1.220 59.344 58.100 0.040 0.000 1.148 231 Y CB -0.602 37.932 38.460 0.124 0.000 0.981 231 Y HN 0.233 nan 8.280 nan 0.000 0.507 232 A N 0.167 123.163 122.820 0.294 0.000 1.877 232 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 232 A C 2.041 179.684 177.584 0.099 0.000 1.186 232 A CA 1.902 54.095 52.037 0.260 0.000 0.620 232 A CB -0.750 18.246 19.000 -0.006 0.000 0.822 232 A HN 0.629 nan 8.150 nan 0.000 0.443 233 E N -0.102 120.138 120.200 0.067 0.000 2.038 233 E HA -0.207 4.141 4.350 -0.003 0.000 0.195 233 E C 1.594 178.225 176.600 0.052 0.000 1.000 233 E CA 1.352 57.825 56.400 0.121 0.000 0.803 233 E CB -0.227 29.564 29.700 0.153 0.000 0.750 233 E HN 0.531 nan 8.360 nan 0.000 0.448 234 D N 0.058 120.438 120.400 -0.034 0.000 2.144 234 D HA -0.158 4.480 4.640 -0.003 0.000 0.199 234 D C 1.945 178.111 176.300 -0.222 0.000 0.984 234 D CA 0.861 54.792 54.000 -0.115 0.000 0.834 234 D CB -0.211 40.494 40.800 -0.158 0.000 0.955 234 D HN -0.049 nan 8.370 nan 0.000 0.465 235 R N 0.171 120.454 120.500 -0.362 0.000 2.105 235 R HA -0.098 4.240 4.340 -0.003 0.000 0.239 235 R C 1.070 176.930 176.300 -0.733 0.000 1.135 235 R CA 1.173 56.911 56.100 -0.604 0.000 0.967 235 R CB -0.591 29.296 30.300 -0.688 0.000 0.861 235 R HN 0.164 nan 8.270 nan 0.000 0.442 236 F N -0.079 119.795 119.950 -0.126 0.000 2.684 236 F HA 0.307 4.832 4.527 -0.003 0.000 0.298 236 F C 0.355 176.126 175.800 -0.049 0.000 1.120 236 F CA -0.350 57.577 58.000 -0.121 0.000 1.332 236 F CB -0.390 38.402 39.000 -0.347 0.000 0.986 236 F HN 0.060 nan 8.300 nan 0.000 0.524 237 N N 1.451 120.172 118.700 0.035 0.000 2.740 237 N HA -0.222 4.516 4.740 -0.003 0.000 0.248 237 N C -0.891 174.665 175.510 0.078 0.000 1.062 237 N CA 0.320 53.393 53.050 0.038 0.000 0.704 237 N CB -1.188 37.319 38.487 0.033 0.000 0.968 237 N HN 0.333 nan 8.380 nan 0.000 0.547 238 L N 0.124 121.407 121.223 0.100 0.000 2.357 238 L HA 0.570 4.908 4.340 -0.003 0.000 0.273 238 L C -1.370 175.556 176.870 0.092 0.000 1.080 238 L CA -1.826 53.084 54.840 0.116 0.000 0.803 238 L CB 0.619 42.775 42.059 0.163 0.000 1.174 238 L HN 0.080 nan 8.230 nan 0.000 0.443 239 P HA 0.049 nan 4.420 nan 0.000 0.272 239 P C -0.740 176.609 177.300 0.082 0.000 1.223 239 P CA -0.599 62.541 63.100 0.067 0.000 0.784 239 P CB 0.584 32.317 31.700 0.055 0.000 0.923 240 R N 1.395 121.930 120.500 0.059 0.000 2.538 240 R HA 0.315 4.653 4.340 -0.003 0.000 0.282 240 R C 1.324 177.629 176.300 0.008 0.000 1.009 240 R CA 1.565 57.696 56.100 0.051 0.000 1.063 240 R CB -1.318 28.988 30.300 0.010 0.000 0.945 240 R HN 0.861 nan 8.270 nan 0.000 0.414 241 G N 2.442 111.238 108.800 -0.008 0.000 2.132 241 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.234 241 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.234 241 G C 0.767 175.735 174.900 0.113 0.000 0.989 241 G CA 0.531 45.599 45.100 -0.053 0.000 0.676 241 G HN 0.657 nan 8.290 nan 0.000 0.522 242 T N 0.514 115.172 114.554 0.173 0.000 2.777 242 T HA 0.120 4.468 4.350 -0.003 0.000 0.266 242 T C 1.511 176.357 174.700 0.242 0.000 1.040 242 T CA 1.088 63.302 62.100 0.190 0.000 1.141 242 T CB 0.045 69.028 68.868 0.190 0.000 0.868 242 T HN 0.479 nan 8.240 nan 0.000 0.444 243 I N 2.279 123.006 120.570 0.262 0.000 2.533 243 I HA 0.111 4.279 4.170 -0.003 0.000 0.284 243 I C 0.102 176.303 176.117 0.140 0.000 1.109 243 I CA -0.084 61.325 61.300 0.182 0.000 1.412 243 I CB 0.436 38.366 38.000 -0.116 0.000 1.396 243 I HN -0.107 nan 8.210 nan 0.000 0.543 244 K N 5.823 126.329 120.400 0.177 0.000 2.345 244 K HA 0.774 5.092 4.320 -0.003 0.000 0.255 244 K C -0.899 175.699 176.600 -0.003 0.000 0.934 244 K CA -0.635 55.687 56.287 0.058 0.000 0.801 244 K CB 2.259 34.714 32.500 -0.074 0.000 1.137 244 K HN 0.633 nan 8.250 nan 0.000 0.424 245 A N 1.763 124.568 122.820 -0.025 0.000 2.365 245 A HA 0.726 5.044 4.320 -0.003 0.000 0.318 245 A C -0.683 176.833 177.584 -0.114 0.000 1.091 245 A CA -0.557 51.467 52.037 -0.022 0.000 0.763 245 A CB 1.074 20.146 19.000 0.120 0.000 1.248 245 A HN 0.527 nan 8.150 nan 0.000 0.442 246 T N 2.045 116.431 114.554 -0.280 0.000 2.797 246 T HA 0.564 4.912 4.350 -0.003 0.000 0.279 246 T C -0.717 173.898 174.700 -0.142 0.000 0.991 246 T CA -0.163 61.729 62.100 -0.346 0.000 0.979 246 T CB 0.977 69.347 68.868 -0.829 0.000 0.943 246 T HN 0.571 nan 8.240 nan 0.000 0.444 247 L N 4.120 125.366 121.223 0.037 0.000 2.343 247 L HA 0.572 4.910 4.340 -0.003 0.000 0.278 247 L C -1.139 175.840 176.870 0.181 0.000 0.996 247 L CA -1.013 53.906 54.840 0.131 0.000 0.831 247 L CB 0.833 42.965 42.059 0.121 0.000 1.232 247 L HN 0.564 nan 8.230 nan 0.000 0.413 248 L N 5.815 127.176 121.223 0.230 0.000 2.410 248 L HA 0.208 4.546 4.340 -0.003 0.000 0.273 248 L C -0.073 176.905 176.870 0.180 0.000 1.152 248 L CA 0.130 55.079 54.840 0.182 0.000 0.855 248 L CB 0.612 42.782 42.059 0.186 0.000 1.129 248 L HN 0.468 nan 8.230 nan 0.000 0.463 249 I N 4.164 124.837 120.570 0.172 0.000 2.276 249 I HA 0.107 4.275 4.170 -0.003 0.000 0.290 249 I C 0.752 177.039 176.117 0.283 0.000 1.109 249 I CA 0.262 61.698 61.300 0.227 0.000 1.229 249 I CB 0.164 38.311 38.000 0.244 0.000 1.452 249 I HN 0.813 nan 8.210 nan 0.000 0.497 250 E N 3.048 123.412 120.200 0.274 0.000 3.029 250 E HA 0.154 4.503 4.350 -0.003 0.000 0.196 250 E C -0.168 176.586 176.600 0.256 0.000 0.973 250 E CA -0.431 56.159 56.400 0.317 0.000 1.242 250 E CB 0.552 30.407 29.700 0.257 0.000 1.056 250 E HN 0.454 nan 8.360 nan 0.000 0.469 251 T N -2.231 112.438 114.554 0.191 0.000 2.906 251 T HA 0.337 4.686 4.350 -0.003 0.000 0.295 251 T C 0.515 175.164 174.700 -0.084 0.000 1.061 251 T CA -0.897 61.207 62.100 0.007 0.000 1.000 251 T CB 1.977 70.858 68.868 0.020 0.000 1.103 251 T HN 0.039 nan 8.240 nan 0.000 0.486 252 L N 2.286 123.342 121.223 -0.280 0.000 2.046 252 L HA 0.228 4.566 4.340 -0.003 0.000 0.208 252 L C -0.960 175.913 176.870 0.006 0.000 1.077 252 L CA 1.558 56.240 54.840 -0.264 0.000 0.747 252 L CB -1.412 40.473 42.059 -0.291 0.000 0.896 252 L HN 0.549 nan 8.230 nan 0.000 0.432 253 P HA -0.162 nan 4.420 nan 0.000 0.216 253 P C 1.485 178.895 177.300 0.183 0.000 1.150 253 P CA 1.955 65.131 63.100 0.126 0.000 0.837 253 P CB -0.196 31.526 31.700 0.038 0.000 0.786 254 A N -0.715 122.185 122.820 0.133 0.000 2.015 254 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 254 A C 2.310 179.982 177.584 0.147 0.000 1.163 254 A CA 1.248 53.384 52.037 0.166 0.000 0.646 254 A CB -1.648 17.456 19.000 0.172 0.000 0.806 254 A HN 0.146 nan 8.150 nan 0.000 0.448 255 V N -1.288 118.655 119.914 0.049 0.000 2.913 255 V HA -0.127 3.992 4.120 -0.003 0.000 0.260 255 V C 1.585 177.517 176.094 -0.269 0.000 1.098 255 V CA 1.477 63.723 62.300 -0.090 0.000 1.121 255 V CB -0.766 30.950 31.823 -0.180 0.000 0.714 255 V HN 0.568 nan 8.190 nan 0.000 0.487 256 F N -0.391 119.583 119.950 0.041 0.000 2.765 256 F HA 0.244 4.769 4.527 -0.003 0.000 0.302 256 F C 1.856 177.779 175.800 0.206 0.000 1.111 256 F CA 0.274 58.236 58.000 -0.063 0.000 1.359 256 F CB 0.160 38.999 39.000 -0.270 0.000 1.097 256 F HN 0.225 nan 8.300 nan 0.000 0.577 257 Q N -0.928 119.076 119.800 0.341 0.000 2.084 257 Q HA 0.219 4.557 4.340 -0.003 0.000 0.230 257 Q C 1.520 177.708 176.000 0.313 0.000 0.806 257 Q CA -0.063 55.955 55.803 0.358 0.000 1.083 257 Q CB 0.416 29.382 28.738 0.380 0.000 1.208 257 Q HN 0.428 nan 8.270 nan 0.000 0.462 258 M N 0.279 120.043 119.600 0.273 0.000 2.117 258 M HA -0.174 4.305 4.480 -0.003 0.000 0.262 258 M C 1.339 177.785 176.300 0.243 0.000 1.065 258 M CA 1.534 56.974 55.300 0.232 0.000 1.114 258 M CB -0.113 32.596 32.600 0.181 0.000 1.361 258 M HN 0.167 nan 8.290 nan 0.000 0.408 259 D N 0.342 120.886 120.400 0.239 0.000 2.123 259 D HA -0.119 4.520 4.640 -0.003 0.000 0.200 259 D C 1.735 178.243 176.300 0.346 0.000 0.976 259 D CA 1.231 55.392 54.000 0.269 0.000 0.831 259 D CB 0.094 41.013 40.800 0.198 0.000 0.974 259 D HN 0.257 nan 8.370 nan 0.000 0.469 260 E N -0.197 120.150 120.200 0.245 0.000 2.150 260 E HA -0.054 4.295 4.350 -0.003 0.000 0.193 260 E C 2.204 178.978 176.600 0.291 0.000 0.985 260 E CA 0.409 56.893 56.400 0.141 0.000 0.814 260 E CB -0.018 29.658 29.700 -0.040 0.000 0.752 260 E HN 0.382 nan 8.360 nan 0.000 0.466 261 I N 0.215 120.997 120.570 0.354 0.000 2.202 261 I HA -0.263 3.906 4.170 -0.003 0.000 0.242 261 I C 2.025 178.334 176.117 0.320 0.000 1.091 261 I CA 0.918 62.431 61.300 0.355 0.000 1.368 261 I CB -0.159 38.028 38.000 0.311 0.000 1.058 261 I HN 0.104 nan 8.210 nan 0.000 0.410 262 L N -0.249 121.178 121.223 0.339 0.000 2.079 262 L HA -0.298 4.040 4.340 -0.003 0.000 0.210 262 L C 2.731 179.844 176.870 0.405 0.000 1.081 262 L CA 1.466 56.534 54.840 0.379 0.000 0.752 262 L CB -0.857 41.451 42.059 0.416 0.000 0.896 262 L HN 0.410 nan 8.230 nan 0.000 0.433 263 H N -0.065 119.156 119.070 0.251 0.000 2.333 263 H HA -0.104 4.450 4.556 -0.003 0.000 0.302 263 H C 2.141 177.413 175.328 -0.093 0.000 1.075 263 H CA 1.408 57.332 56.048 -0.207 0.000 1.348 263 H CB 0.381 29.875 29.762 -0.448 0.000 1.393 263 H HN 0.334 nan 8.280 nan 0.000 0.509 264 A N 0.759 123.645 122.820 0.110 0.000 2.019 264 A HA -0.050 4.268 4.320 -0.003 0.000 0.219 264 A C 2.234 179.900 177.584 0.137 0.000 1.164 264 A CA 0.867 52.994 52.037 0.149 0.000 0.644 264 A CB -0.415 18.821 19.000 0.394 0.000 0.805 264 A HN 0.423 nan 8.150 nan 0.000 0.449 265 L N -1.179 120.149 121.223 0.175 0.000 2.872 265 L HA 0.206 4.544 4.340 -0.003 0.000 0.245 265 L C 1.995 178.969 176.870 0.172 0.000 1.211 265 L CA -0.163 54.815 54.840 0.230 0.000 1.013 265 L CB -0.053 42.171 42.059 0.275 0.000 1.326 265 L HN 0.416 nan 8.230 nan 0.000 0.525 266 R N 0.372 120.901 120.500 0.048 0.000 2.133 266 R HA -0.216 4.123 4.340 -0.003 0.000 0.247 266 R C 1.256 177.550 176.300 -0.009 0.000 1.151 266 R CA 2.000 58.116 56.100 0.027 0.000 0.971 266 R CB 0.076 30.293 30.300 -0.139 0.000 0.866 266 R HN 0.393 nan 8.270 nan 0.000 0.447 267 D N -1.211 119.121 120.400 -0.114 0.000 2.219 267 D HA -0.109 4.530 4.640 -0.003 0.000 0.205 267 D C 1.150 177.221 176.300 -0.382 0.000 0.970 267 D CA 1.372 55.184 54.000 -0.312 0.000 0.851 267 D CB 0.037 40.503 40.800 -0.556 0.000 0.943 267 D HN 0.552 nan 8.370 nan 0.000 0.488 268 H N -1.165 117.972 119.070 0.110 0.000 3.017 268 H HA 0.332 4.886 4.556 -0.003 0.000 0.255 268 H C 0.618 175.989 175.328 0.072 0.000 0.990 268 H CA -0.430 55.680 56.048 0.103 0.000 1.205 268 H CB 1.430 31.326 29.762 0.224 0.000 1.460 268 H HN -0.007 nan 8.280 nan 0.000 0.478 269 I N 2.279 122.964 120.570 0.192 0.000 2.519 269 I HA 0.021 4.189 4.170 -0.003 0.000 0.287 269 I C 0.802 176.957 176.117 0.065 0.000 1.047 269 I CA -0.192 61.189 61.300 0.135 0.000 1.381 269 I CB 0.891 38.995 38.000 0.173 0.000 1.417 269 I HN 0.134 nan 8.210 nan 0.000 0.540 270 V N 3.146 123.059 119.914 -0.002 0.000 3.398 270 V HA 0.679 4.797 4.120 -0.003 0.000 0.298 270 V C 0.282 176.376 176.094 -0.000 0.000 1.496 270 V CA 0.440 62.711 62.300 -0.050 0.000 1.044 270 V CB -0.180 31.516 31.823 -0.212 0.000 0.880 270 V HN 0.877 nan 8.190 nan 0.000 0.443 271 G N 0.136 108.957 108.800 0.036 0.000 2.387 271 G HA2 0.576 4.534 3.960 -0.003 0.000 0.294 271 G HA3 0.576 4.534 3.960 -0.003 0.000 0.294 271 G C -1.901 173.052 174.900 0.089 0.000 1.509 271 G CA -0.754 44.413 45.100 0.111 0.000 0.806 271 G HN 0.237 nan 8.290 nan 0.000 0.546 272 L N 0.290 121.578 121.223 0.109 0.000 2.323 272 L HA 0.614 4.953 4.340 -0.003 0.000 0.265 272 L C -0.276 176.627 176.870 0.055 0.000 1.012 272 L CA -1.150 53.745 54.840 0.092 0.000 0.820 272 L CB 2.403 44.516 42.059 0.090 0.000 1.334 272 L HN 0.490 nan 8.230 nan 0.000 0.427 273 N N -0.312 118.401 118.700 0.021 0.000 2.269 273 N HA 0.349 5.087 4.740 -0.003 0.000 0.304 273 N C -0.892 174.524 175.510 -0.156 0.000 1.072 273 N CA -0.587 52.389 53.050 -0.124 0.000 0.802 273 N CB 2.534 40.872 38.487 -0.248 0.000 1.348 273 N HN 0.491 nan 8.380 nan 0.000 0.484 274 C N 0.845 119.966 119.300 -0.299 0.000 2.825 274 C HA 0.739 5.197 4.460 -0.003 0.000 0.279 274 C C 1.047 175.878 174.990 -0.266 0.000 1.910 274 C CA 0.881 59.656 59.018 -0.404 0.000 1.960 274 C CB 0.035 27.434 27.740 -0.568 0.000 1.951 274 C HN 0.922 nan 8.230 nan 0.000 0.587 275 G N -0.037 108.638 108.800 -0.209 0.000 2.312 275 G HA2 0.218 4.177 3.960 -0.003 0.000 0.347 275 G HA3 0.218 4.177 3.960 -0.003 0.000 0.347 275 G C -0.452 174.440 174.900 -0.013 0.000 1.564 275 G CA 0.071 45.094 45.100 -0.128 0.000 0.981 275 G HN 0.869 nan 8.290 nan 0.000 0.678 276 R N -0.528 119.895 120.500 -0.128 0.000 2.064 276 R HA 0.236 4.574 4.340 -0.003 0.000 0.210 276 R C 1.989 178.315 176.300 0.043 0.000 1.221 276 R CA 0.750 56.736 56.100 -0.191 0.000 1.055 276 R CB -0.005 29.919 30.300 -0.627 0.000 0.946 276 R HN 0.645 nan 8.270 nan 0.000 0.459 277 W N 1.326 122.700 121.300 0.124 0.000 2.379 277 W HA -0.090 4.569 4.660 -0.002 0.000 0.307 277 W C 1.964 178.600 176.519 0.195 0.000 1.200 277 W CA -0.050 57.366 57.345 0.119 0.000 1.297 277 W CB -0.185 29.303 29.460 0.046 0.000 1.140 277 W HN 0.208 nan 8.180 nan 0.000 0.507 278 D N -0.365 120.305 120.400 0.451 0.000 2.149 278 D HA -0.230 4.408 4.640 -0.003 0.000 0.198 278 D C 1.674 178.207 176.300 0.388 0.000 0.990 278 D CA 1.365 55.642 54.000 0.462 0.000 0.839 278 D CB -0.430 40.599 40.800 0.382 0.000 0.948 278 D HN 0.159 nan 8.370 nan 0.000 0.460 279 Y N 1.693 122.101 120.300 0.180 0.000 2.163 279 Y HA -0.163 4.386 4.550 -0.002 0.000 0.288 279 Y C 2.315 178.282 175.900 0.112 0.000 1.136 279 Y CA 1.569 59.698 58.100 0.049 0.000 1.147 279 Y CB -0.299 38.097 38.460 -0.106 0.000 0.987 279 Y HN 0.015 nan 8.280 nan 0.000 0.509 280 I N -2.874 117.869 120.570 0.289 0.000 2.439 280 I HA -0.121 4.047 4.170 -0.003 0.000 0.251 280 I C 2.234 178.518 176.117 0.277 0.000 1.139 280 I CA 1.109 62.566 61.300 0.261 0.000 1.438 280 I CB -0.931 37.261 38.000 0.320 0.000 1.085 280 I HN 0.184 nan 8.210 nan 0.000 0.427 281 F N 2.428 122.453 119.950 0.125 0.000 2.065 281 F HA -0.261 4.265 4.527 -0.003 0.000 0.298 281 F C 2.681 178.463 175.800 -0.030 0.000 1.112 281 F CA 1.865 59.886 58.000 0.034 0.000 1.212 281 F CB -1.011 38.007 39.000 0.031 0.000 0.975 281 F HN 0.197 nan 8.300 nan 0.000 0.476 282 S N -0.939 114.597 115.700 -0.273 0.000 2.382 282 S HA -0.277 4.192 4.470 -0.003 0.000 0.228 282 S C 2.132 176.561 174.600 -0.286 0.000 1.027 282 S CA 1.210 59.143 58.200 -0.446 0.000 0.991 282 S CB -1.102 61.898 63.200 -0.332 0.000 0.823 282 S HN 0.621 nan 8.310 nan 0.000 0.469 283 Y N 1.700 121.810 120.300 -0.317 0.000 2.114 283 Y HA -0.176 4.372 4.550 -0.003 0.000 0.282 283 Y C 1.913 177.729 175.900 -0.139 0.000 1.165 283 Y CA 2.196 60.159 58.100 -0.229 0.000 1.148 283 Y CB -0.338 38.056 38.460 -0.110 0.000 0.972 283 Y HN 0.305 nan 8.280 nan 0.000 0.504 284 I N 0.148 120.821 120.570 0.172 0.000 2.202 284 I HA -0.303 3.865 4.170 -0.003 0.000 0.242 284 I C 2.382 178.458 176.117 -0.069 0.000 1.091 284 I CA 1.520 62.896 61.300 0.126 0.000 1.368 284 I CB -0.453 37.661 38.000 0.190 0.000 1.058 284 I HN 0.173 nan 8.210 nan 0.000 0.410 285 K N 0.307 120.568 120.400 -0.231 0.000 2.032 285 K HA -0.164 4.155 4.320 -0.003 0.000 0.209 285 K C 2.129 178.555 176.600 -0.290 0.000 1.048 285 K CA 2.035 58.103 56.287 -0.365 0.000 0.927 285 K CB -0.371 31.770 32.500 -0.599 0.000 0.712 285 K HN 0.333 nan 8.250 nan 0.000 0.441 286 T N 1.592 115.973 114.554 -0.289 0.000 2.777 286 T HA -0.040 4.309 4.350 -0.003 0.000 0.266 286 T C 1.436 176.016 174.700 -0.201 0.000 1.040 286 T CA 0.914 62.863 62.100 -0.252 0.000 1.141 286 T CB 0.041 68.740 68.868 -0.281 0.000 0.868 286 T HN 0.119 nan 8.240 nan 0.000 0.444 287 L N 1.831 122.905 121.223 -0.248 0.000 2.848 287 L HA 0.270 4.609 4.340 -0.003 0.000 0.240 287 L C 2.032 178.988 176.870 0.145 0.000 1.232 287 L CA -0.187 54.548 54.840 -0.174 0.000 1.031 287 L CB -0.251 41.489 42.059 -0.531 0.000 1.338 287 L HN 0.345 nan 8.230 nan 0.000 0.509 288 K N -0.615 119.852 120.400 0.112 0.000 2.152 288 K HA -0.190 4.128 4.320 -0.003 0.000 0.206 288 K C 0.918 177.745 176.600 0.378 0.000 1.048 288 K CA 1.875 58.289 56.287 0.212 0.000 0.933 288 K CB -0.275 32.209 32.500 -0.026 0.000 0.721 288 K HN 0.385 nan 8.250 nan 0.000 0.447 289 N N -0.647 118.246 118.700 0.323 0.000 2.270 289 N HA 0.058 4.796 4.740 -0.003 0.000 0.198 289 N C -0.939 174.724 175.510 0.254 0.000 1.117 289 N CA -0.295 52.932 53.050 0.296 0.000 0.845 289 N CB 0.249 38.787 38.487 0.085 0.000 0.980 289 N HN 0.144 nan 8.380 nan 0.000 0.486 290 Y N 0.254 120.673 120.300 0.199 0.000 2.434 290 Y HA 0.245 4.794 4.550 -0.002 0.000 0.341 290 Y C -1.646 174.112 175.900 -0.237 0.000 0.965 290 Y CA -2.296 55.813 58.100 0.015 0.000 1.205 290 Y CB 1.460 39.896 38.460 -0.039 0.000 1.121 290 Y HN 0.046 nan 8.280 nan 0.000 0.507 291 P HA -0.128 nan 4.420 nan 0.000 0.222 291 P C 0.386 177.551 177.300 -0.226 0.000 1.147 291 P CA 1.390 64.194 63.100 -0.494 0.000 0.790 291 P CB 0.387 31.990 31.700 -0.162 0.000 0.780 292 D N -1.224 119.140 120.400 -0.059 0.000 2.325 292 D HA 0.064 4.703 4.640 -0.003 0.000 0.225 292 D C 0.879 177.188 176.300 0.015 0.000 1.096 292 D CA 0.298 54.291 54.000 -0.011 0.000 0.844 292 D CB 0.095 40.908 40.800 0.021 0.000 0.925 292 D HN 0.074 nan 8.370 nan 0.000 0.513 293 R N 0.423 120.939 120.500 0.026 0.000 2.700 293 R HA 0.209 4.547 4.340 -0.003 0.000 0.399 293 R C -0.278 176.125 176.300 0.172 0.000 1.115 293 R CA -0.313 55.839 56.100 0.087 0.000 1.058 293 R CB 0.697 30.994 30.300 -0.005 0.000 1.389 293 R HN -0.069 nan 8.270 nan 0.000 0.582 294 V N 2.786 122.769 119.914 0.116 0.000 2.470 294 V HA 0.170 4.288 4.120 -0.003 0.000 0.276 294 V C 0.910 177.131 176.094 0.211 0.000 1.040 294 V CA -0.188 62.238 62.300 0.209 0.000 1.008 294 V CB 1.023 32.952 31.823 0.176 0.000 0.990 294 V HN 0.169 nan 8.190 nan 0.000 0.477 295 L N 8.469 129.861 121.223 0.283 0.000 2.395 295 L HA 0.410 4.748 4.340 -0.003 0.000 0.269 295 L C -1.624 175.471 176.870 0.374 0.000 1.133 295 L CA -1.527 53.442 54.840 0.215 0.000 0.812 295 L CB 1.371 43.522 42.059 0.153 0.000 1.125 295 L HN 0.458 nan 8.230 nan 0.000 0.452 296 P HA 0.051 nan 4.420 nan 0.000 0.297 296 P C -0.970 176.603 177.300 0.454 0.000 1.303 296 P CA -0.615 62.671 63.100 0.310 0.000 0.753 296 P CB 0.354 32.148 31.700 0.158 0.000 1.281 297 D N 0.006 120.668 120.400 0.438 0.000 2.658 297 D HA -0.101 4.537 4.640 -0.003 0.000 0.230 297 D C 1.618 178.087 176.300 0.282 0.000 1.118 297 D CA 0.585 54.819 54.000 0.391 0.000 0.848 297 D CB 0.281 41.249 40.800 0.280 0.000 1.160 297 D HN 0.318 nan 8.370 nan 0.000 0.497 298 R N 2.752 123.385 120.500 0.221 0.000 2.152 298 R HA -0.214 4.125 4.340 -0.003 0.000 0.232 298 R C 1.472 177.982 176.300 0.350 0.000 1.117 298 R CA 1.317 57.570 56.100 0.255 0.000 0.981 298 R CB -0.377 30.001 30.300 0.129 0.000 0.870 298 R HN 0.292 nan 8.270 nan 0.000 0.451 299 Q N 0.765 120.720 119.800 0.259 0.000 2.234 299 Q HA 0.003 4.341 4.340 -0.003 0.000 0.206 299 Q C 1.982 178.134 176.000 0.254 0.000 0.980 299 Q CA 2.004 57.977 55.803 0.283 0.000 0.869 299 Q CB -0.148 28.706 28.738 0.193 0.000 0.912 299 Q HN 0.601 nan 8.270 nan 0.000 0.436 300 A N -0.302 122.651 122.820 0.223 0.000 2.238 300 A HA 0.139 4.458 4.320 -0.003 0.000 0.210 300 A C 0.534 178.230 177.584 0.186 0.000 1.179 300 A CA -0.098 52.048 52.037 0.181 0.000 0.827 300 A CB 0.505 19.600 19.000 0.159 0.000 0.856 300 A HN 0.122 nan 8.150 nan 0.000 0.488 301 V N 3.140 123.192 119.914 0.231 0.000 2.223 301 V HA 0.171 4.290 4.120 -0.003 0.000 0.249 301 V C 0.568 176.751 176.094 0.148 0.000 1.233 301 V CA 0.314 62.755 62.300 0.236 0.000 1.131 301 V CB -0.734 31.269 31.823 0.299 0.000 1.298 301 V HN 0.555 nan 8.190 nan 0.000 0.498 302 T N 0.900 115.513 114.554 0.097 0.000 2.927 302 T HA 0.417 4.766 4.350 -0.003 0.000 0.281 302 T C 1.161 175.839 174.700 -0.037 0.000 0.998 302 T CA -0.859 61.251 62.100 0.016 0.000 1.019 302 T CB 1.531 70.424 68.868 0.042 0.000 1.061 302 T HN 0.142 nan 8.240 nan 0.000 0.518 303 M N 1.546 121.095 119.600 -0.085 0.000 2.446 303 M HA -0.025 4.453 4.480 -0.003 0.000 0.263 303 M C 1.317 177.569 176.300 -0.080 0.000 1.066 303 M CA 1.067 56.297 55.300 -0.115 0.000 1.087 303 M CB -1.418 31.104 32.600 -0.130 0.000 1.406 303 M HN 0.841 nan 8.290 nan 0.000 0.459 304 D N -0.596 119.784 120.400 -0.033 0.000 2.355 304 D HA -0.014 4.624 4.640 -0.003 0.000 0.218 304 D C 0.427 176.739 176.300 0.020 0.000 1.004 304 D CA 0.275 54.270 54.000 -0.009 0.000 0.880 304 D CB -0.171 40.632 40.800 0.005 0.000 0.911 304 D HN -0.015 nan 8.370 nan 0.000 0.528 305 K N 1.303 121.726 120.400 0.039 0.000 2.414 305 K HA 0.084 4.402 4.320 -0.003 0.000 0.272 305 K C -1.551 175.129 176.600 0.133 0.000 0.993 305 K CA -1.587 54.772 56.287 0.121 0.000 0.964 305 K CB 0.496 33.137 32.500 0.234 0.000 0.925 305 K HN -0.076 nan 8.250 nan 0.000 0.487 306 P HA -0.195 nan 4.420 nan 0.000 0.215 306 P C 1.286 178.719 177.300 0.223 0.000 1.157 306 P CA 1.553 64.755 63.100 0.169 0.000 0.874 306 P CB -0.128 31.668 31.700 0.159 0.000 0.790 307 F N -1.538 118.451 119.950 0.066 0.000 2.234 307 F HA -0.063 4.462 4.527 -0.003 0.000 0.299 307 F C 1.775 177.654 175.800 0.132 0.000 1.087 307 F CA 0.924 58.983 58.000 0.098 0.000 1.340 307 F CB -1.327 37.729 39.000 0.095 0.000 1.031 307 F HN -0.203 nan 8.300 nan 0.000 0.500 308 L N 0.852 121.785 121.223 -0.483 0.000 2.209 308 L HA -0.112 4.227 4.340 -0.003 0.000 0.207 308 L C 2.629 179.423 176.870 -0.127 0.000 1.094 308 L CA 1.034 55.648 54.840 -0.378 0.000 0.790 308 L CB -0.852 40.917 42.059 -0.483 0.000 0.932 308 L HN 0.380 nan 8.230 nan 0.000 0.447 309 N N 0.957 119.607 118.700 -0.082 0.000 2.188 309 N HA -0.180 4.558 4.740 -0.003 0.000 0.184 309 N C 1.830 177.316 175.510 -0.041 0.000 1.018 309 N CA 1.367 54.379 53.050 -0.062 0.000 0.858 309 N CB 0.231 38.703 38.487 -0.026 0.000 0.989 309 N HN 0.292 nan 8.380 nan 0.000 0.426 310 A N 0.533 123.366 122.820 0.021 0.000 1.902 310 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 310 A C 2.106 179.721 177.584 0.051 0.000 1.181 310 A CA 1.235 53.303 52.037 0.051 0.000 0.623 310 A CB -1.206 17.863 19.000 0.115 0.000 0.818 310 A HN 0.593 nan 8.150 nan 0.000 0.443 311 Y N 1.051 121.280 120.300 -0.118 0.000 2.128 311 Y HA -0.204 4.344 4.550 -0.002 0.000 0.284 311 Y C 2.755 178.538 175.900 -0.195 0.000 1.154 311 Y CA 1.680 59.661 58.100 -0.199 0.000 1.149 311 Y CB -1.002 37.224 38.460 -0.389 0.000 0.976 311 Y HN 0.288 nan 8.280 nan 0.000 0.505 312 S N 0.078 115.537 115.700 -0.401 0.000 2.353 312 S HA -0.211 4.257 4.470 -0.003 0.000 0.222 312 S C 2.185 176.598 174.600 -0.311 0.000 1.035 312 S CA 1.677 59.616 58.200 -0.434 0.000 1.025 312 S CB -0.327 62.703 63.200 -0.284 0.000 0.902 312 S HN 0.626 nan 8.310 nan 0.000 0.440 313 R N -0.052 120.323 120.500 -0.208 0.000 2.092 313 R HA -0.008 4.330 4.340 -0.003 0.000 0.231 313 R C 2.320 178.529 176.300 -0.152 0.000 1.119 313 R CA 1.349 57.341 56.100 -0.181 0.000 0.970 313 R CB -0.526 29.707 30.300 -0.111 0.000 0.864 313 R HN 0.374 nan 8.270 nan 0.000 0.440 314 L N 1.094 122.262 121.223 -0.092 0.000 2.056 314 L HA -0.103 4.236 4.340 -0.003 0.000 0.207 314 L C 2.060 178.883 176.870 -0.079 0.000 1.078 314 L CA 1.404 56.217 54.840 -0.045 0.000 0.749 314 L CB -0.443 41.644 42.059 0.047 0.000 0.901 314 L HN 0.149 nan 8.230 nan 0.000 0.433 315 L N -1.050 120.104 121.223 -0.116 0.000 2.017 315 L HA -0.228 4.111 4.340 -0.003 0.000 0.208 315 L C 2.419 179.164 176.870 -0.209 0.000 1.073 315 L CA 1.669 56.434 54.840 -0.125 0.000 0.745 315 L CB -0.216 41.743 42.059 -0.167 0.000 0.894 315 L HN 0.276 nan 8.230 nan 0.000 0.432 316 I N -0.109 120.266 120.570 -0.325 0.000 2.179 316 I HA -0.354 3.815 4.170 -0.003 0.000 0.242 316 I C 2.621 178.459 176.117 -0.464 0.000 1.088 316 I CA 1.734 62.727 61.300 -0.511 0.000 1.357 316 I CB -0.381 37.281 38.000 -0.563 0.000 1.051 316 I HN 0.278 nan 8.210 nan 0.000 0.409 317 K N 0.476 120.716 120.400 -0.267 0.000 2.057 317 K HA -0.181 4.138 4.320 -0.003 0.000 0.207 317 K C 2.051 178.570 176.600 -0.134 0.000 1.049 317 K CA 2.019 58.206 56.287 -0.167 0.000 0.931 317 K CB -0.077 32.353 32.500 -0.116 0.000 0.714 317 K HN 0.247 nan 8.250 nan 0.000 0.440 318 T N 0.357 114.839 114.554 -0.121 0.000 2.737 318 T HA -0.140 4.208 4.350 -0.003 0.000 0.265 318 T C 2.070 176.724 174.700 -0.077 0.000 1.038 318 T CA 1.307 63.358 62.100 -0.081 0.000 1.144 318 T CB -0.458 68.396 68.868 -0.024 0.000 0.866 318 T HN 0.345 nan 8.240 nan 0.000 0.434 319 C N 1.088 120.338 119.300 -0.084 0.000 2.413 319 C HA -0.105 4.353 4.460 -0.003 0.000 0.277 319 C C 2.556 177.581 174.990 0.058 0.000 1.228 319 C CA 0.631 59.638 59.018 -0.018 0.000 1.731 319 C CB -1.318 26.396 27.740 -0.043 0.000 2.042 319 C HN 0.686 nan 8.230 nan 0.000 0.468 320 H N 0.057 119.081 119.070 -0.076 0.000 2.457 320 H HA -0.138 4.417 4.556 -0.003 0.000 0.294 320 H C 2.321 177.585 175.328 -0.108 0.000 1.064 320 H CA 1.210 57.204 56.048 -0.089 0.000 1.330 320 H CB -0.045 29.655 29.762 -0.104 0.000 1.395 320 H HN 0.494 nan 8.280 nan 0.000 0.541 321 K N 1.089 121.477 120.400 -0.021 0.000 2.152 321 K HA -0.127 4.191 4.320 -0.003 0.000 0.206 321 K C 1.337 177.814 176.600 -0.204 0.000 1.048 321 K CA 1.079 57.291 56.287 -0.125 0.000 0.933 321 K CB 0.297 32.690 32.500 -0.179 0.000 0.721 321 K HN 0.100 nan 8.250 nan 0.000 0.447 322 R N -0.721 119.664 120.500 -0.193 0.000 2.393 322 R HA 0.142 4.480 4.340 -0.003 0.000 0.244 322 R C 0.799 177.075 176.300 -0.040 0.000 0.920 322 R CA 0.654 56.613 56.100 -0.235 0.000 1.076 322 R CB 0.305 30.439 30.300 -0.277 0.000 1.119 322 R HN 0.465 nan 8.270 nan 0.000 0.524 323 G N 0.770 109.572 108.800 0.003 0.000 2.160 323 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.251 323 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.251 323 G C 0.156 175.134 174.900 0.132 0.000 1.008 323 G CA 0.422 45.552 45.100 0.050 0.000 0.724 323 G HN 0.585 nan 8.290 nan 0.000 0.514 324 A N -0.605 122.317 122.820 0.169 0.000 2.306 324 A HA 0.840 5.159 4.320 -0.003 0.000 0.330 324 A C 0.054 177.856 177.584 0.364 0.000 1.146 324 A CA -0.741 51.443 52.037 0.245 0.000 0.827 324 A CB 0.799 19.906 19.000 0.178 0.000 1.178 324 A HN 0.535 nan 8.150 nan 0.000 0.490 325 F N 0.544 120.552 119.950 0.096 0.000 2.506 325 F HA 0.392 4.917 4.527 -0.003 0.000 0.351 325 F C 1.040 176.902 175.800 0.104 0.000 1.136 325 F CA 0.406 58.483 58.000 0.127 0.000 1.298 325 F CB 0.947 39.986 39.000 0.066 0.000 1.145 325 F HN 0.594 nan 8.300 nan 0.000 0.593 326 A N 5.529 128.473 122.820 0.207 0.000 2.360 326 A HA 0.627 4.945 4.320 -0.003 0.000 0.309 326 A C -0.582 177.151 177.584 0.248 0.000 1.311 326 A CA -0.775 51.325 52.037 0.106 0.000 0.805 326 A CB 0.081 18.976 19.000 -0.174 0.000 1.144 326 A HN 0.535 nan 8.150 nan 0.000 0.486 327 M N 2.130 121.796 119.600 0.110 0.000 2.277 327 M HA 0.387 4.865 4.480 -0.003 0.000 0.350 327 M C 0.916 176.918 176.300 -0.496 0.000 1.180 327 M CA -0.219 55.032 55.300 -0.081 0.000 1.103 327 M CB 0.990 33.529 32.600 -0.102 0.000 1.577 327 M HN 0.715 nan 8.290 nan 0.000 0.459 328 G N 1.087 109.421 108.800 -0.778 0.000 2.535 328 G HA2 0.616 4.574 3.960 -0.003 0.000 0.282 328 G HA3 0.616 4.574 3.960 -0.003 0.000 0.282 328 G C 0.209 174.739 174.900 -0.617 0.000 1.350 328 G CA -0.355 44.126 45.100 -1.031 0.000 1.039 328 G HN 0.796 nan 8.290 nan 0.000 0.509 329 G N -1.525 107.011 108.800 -0.440 0.000 2.543 329 G HA2 0.462 4.420 3.960 -0.003 0.000 0.267 329 G HA3 0.462 4.420 3.960 -0.003 0.000 0.267 329 G C -0.400 174.434 174.900 -0.109 0.000 1.406 329 G CA -0.590 44.315 45.100 -0.325 0.000 1.048 329 G HN 0.637 nan 8.290 nan 0.000 0.548 330 M N 0.498 120.078 119.600 -0.032 0.000 2.238 330 M HA 0.698 5.176 4.480 -0.003 0.000 0.350 330 M C -0.223 176.087 176.300 0.016 0.000 1.138 330 M CA -1.045 54.317 55.300 0.104 0.000 1.040 330 M CB 1.471 34.166 32.600 0.159 0.000 1.639 330 M HN 0.556 nan 8.290 nan 0.000 0.451 331 A N 4.417 127.278 122.820 0.068 0.000 2.273 331 A HA 0.754 5.072 4.320 -0.003 0.000 0.320 331 A C 0.347 177.909 177.584 -0.037 0.000 1.358 331 A CA -0.220 51.839 52.037 0.037 0.000 0.910 331 A CB -0.059 19.092 19.000 0.252 0.000 1.159 331 A HN 1.143 nan 8.150 nan 0.000 0.526 332 A N 2.703 125.345 122.820 -0.296 0.000 2.345 332 A HA 0.512 4.831 4.320 -0.003 0.000 0.225 332 A C 0.083 177.581 177.584 -0.142 0.000 1.243 332 A CA -0.257 51.685 52.037 -0.158 0.000 0.875 332 A CB -0.399 18.540 19.000 -0.101 0.000 0.929 332 A HN 0.643 nan 8.150 nan 0.000 0.502 333 F N 0.083 120.084 119.950 0.084 0.000 2.563 333 F HA 0.263 4.788 4.527 -0.002 0.000 0.363 333 F C 0.551 176.341 175.800 -0.016 0.000 1.123 333 F CA 0.093 58.121 58.000 0.047 0.000 1.307 333 F CB 0.290 39.310 39.000 0.034 0.000 1.115 333 F HN 0.001 nan 8.300 nan 0.000 0.592 334 I N 5.488 126.128 120.570 0.117 0.000 2.307 334 I HA 0.230 4.398 4.170 -0.003 0.000 0.287 334 I C -1.987 174.038 176.117 -0.153 0.000 1.054 334 I CA -1.944 59.274 61.300 -0.137 0.000 1.218 334 I CB 0.638 38.620 38.000 -0.030 0.000 1.398 334 I HN 0.370 nan 8.210 nan 0.000 0.475 335 P HA 0.117 nan 4.420 nan 0.000 0.276 335 P C -0.178 177.057 177.300 -0.108 0.000 1.244 335 P CA -0.363 62.658 63.100 -0.131 0.000 0.801 335 P CB 1.182 32.820 31.700 -0.103 0.000 1.006 336 S N -0.004 115.671 115.700 -0.040 0.000 2.579 336 S HA 0.302 4.770 4.470 -0.003 0.000 0.275 336 S C 1.681 176.282 174.600 0.001 0.000 1.345 336 S CA 0.255 58.449 58.200 -0.011 0.000 1.031 336 S CB 0.081 63.281 63.200 0.001 0.000 0.892 336 S HN 0.559 nan 8.310 nan 0.000 0.529 337 K N 1.707 122.119 120.400 0.021 0.000 2.283 337 K HA 0.082 4.401 4.320 -0.003 0.000 0.202 337 K C 0.774 177.389 176.600 0.025 0.000 1.048 337 K CA 1.790 58.097 56.287 0.034 0.000 0.948 337 K CB -1.737 nan 32.500 nan 0.000 0.742 337 K HN 0.993 nan 8.250 nan 0.000 0.458 338 D N 1.267 121.677 120.400 0.018 0.000 2.347 338 D HA 0.326 4.964 4.640 -0.003 0.000 0.235 338 D C 0.912 177.217 176.300 0.008 0.000 1.149 338 D CA 0.056 54.064 54.000 0.014 0.000 0.850 338 D CB 0.207 41.014 40.800 0.013 0.000 1.061 338 D HN 0.674 nan 8.370 nan 0.000 0.487 339 E N 0.222 120.427 120.200 0.009 0.000 2.171 339 E HA -0.205 4.144 4.350 -0.003 0.000 0.197 339 E C 1.917 178.517 176.600 -0.000 0.000 0.997 339 E CA 1.647 58.050 56.400 0.005 0.000 0.810 339 E CB -0.240 29.465 29.700 0.008 0.000 0.738 339 E HN 0.545 nan 8.360 nan 0.000 0.467 340 E N 0.662 120.863 120.200 0.002 0.000 2.333 340 E HA -0.186 4.162 4.350 -0.003 0.000 0.198 340 E C 1.830 178.428 176.600 -0.003 0.000 1.007 340 E CA 1.728 58.127 56.400 -0.000 0.000 0.845 340 E CB -1.374 28.328 29.700 0.002 0.000 0.766 340 E HN 0.888 nan 8.360 nan 0.000 0.507 341 H N -0.483 118.585 119.070 -0.003 0.000 2.551 341 H HA 0.323 4.877 4.556 -0.003 0.000 0.271 341 H C 1.555 176.874 175.328 -0.015 0.000 0.984 341 H CA 0.428 56.473 56.048 -0.005 0.000 1.164 341 H CB 0.062 29.825 29.762 0.002 0.000 1.437 341 H HN 0.315 nan 8.280 nan 0.000 0.550 342 N N 0.106 118.793 118.700 -0.021 0.000 2.203 342 N HA -0.052 4.686 4.740 -0.003 0.000 0.207 342 N C 1.473 176.952 175.510 -0.052 0.000 1.130 342 N CA 0.111 53.138 53.050 -0.038 0.000 0.861 342 N CB 0.071 38.539 38.487 -0.031 0.000 1.005 342 N HN 0.707 nan 8.380 nan 0.000 0.507 343 N N 1.123 119.799 118.700 -0.040 0.000 2.036 343 N HA -0.192 4.547 4.740 -0.003 0.000 0.195 343 N C 1.089 176.561 175.510 -0.063 0.000 1.037 343 N CA 1.290 54.315 53.050 -0.041 0.000 0.855 343 N CB 0.343 38.814 38.487 -0.027 0.000 1.033 343 N HN 0.149 nan 8.380 nan 0.000 0.423 344 Q N 0.543 120.302 119.800 -0.069 0.000 2.046 344 Q HA -0.044 4.294 4.340 -0.003 0.000 0.200 344 Q C 2.405 178.307 176.000 -0.163 0.000 0.975 344 Q CA 0.762 56.512 55.803 -0.087 0.000 0.836 344 Q CB -0.699 28.001 28.738 -0.064 0.000 0.896 344 Q HN 0.292 nan 8.270 nan 0.000 0.428 345 V N 1.387 121.171 119.914 -0.217 0.000 2.295 345 V HA -0.232 3.887 4.120 -0.003 0.000 0.246 345 V C 2.426 178.303 176.094 -0.362 0.000 1.049 345 V CA 1.418 63.458 62.300 -0.433 0.000 1.024 345 V CB -0.569 31.021 31.823 -0.388 0.000 0.648 345 V HN 0.265 nan 8.190 nan 0.000 0.447 346 L N 0.014 121.126 121.223 -0.185 0.000 2.141 346 L HA -0.126 4.213 4.340 -0.003 0.000 0.209 346 L C 2.394 179.214 176.870 -0.083 0.000 1.094 346 L CA 1.150 55.927 54.840 -0.106 0.000 0.763 346 L CB -0.731 41.297 42.059 -0.051 0.000 0.908 346 L HN 0.383 nan 8.230 nan 0.000 0.437 347 N N 0.411 119.058 118.700 -0.087 0.000 2.166 347 N HA -0.193 4.545 4.740 -0.003 0.000 0.186 347 N C 1.791 177.263 175.510 -0.062 0.000 1.019 347 N CA 1.077 54.091 53.050 -0.060 0.000 0.856 347 N CB -0.177 38.279 38.487 -0.051 0.000 0.993 347 N HN 0.150 nan 8.380 nan 0.000 0.426 348 K N 1.205 121.536 120.400 -0.115 0.000 2.026 348 K HA 0.021 4.339 4.320 -0.003 0.000 0.208 348 K C 1.778 178.362 176.600 -0.027 0.000 1.048 348 K CA 0.834 57.065 56.287 -0.092 0.000 0.929 348 K CB -0.609 31.775 32.500 -0.194 0.000 0.713 348 K HN -0.072 nan 8.250 nan 0.000 0.439 349 V N 1.351 121.229 119.914 -0.060 0.000 2.287 349 V HA -0.281 3.838 4.120 -0.003 0.000 0.248 349 V C 2.203 178.338 176.094 0.069 0.000 1.053 349 V CA 2.207 64.548 62.300 0.070 0.000 1.027 349 V CB -0.448 31.419 31.823 0.074 0.000 0.646 349 V HN 0.362 nan 8.190 nan 0.000 0.447 350 K N 0.159 120.577 120.400 0.029 0.000 2.063 350 K HA -0.155 4.164 4.320 -0.003 0.000 0.208 350 K C 2.315 178.927 176.600 0.020 0.000 1.048 350 K CA 1.559 57.863 56.287 0.028 0.000 0.928 350 K CB -0.468 32.037 32.500 0.008 0.000 0.713 350 K HN 0.484 nan 8.250 nan 0.000 0.442 351 A N 1.829 124.656 122.820 0.013 0.000 1.877 351 A HA -0.210 4.109 4.320 -0.003 0.000 0.216 351 A C 1.650 179.246 177.584 0.021 0.000 1.186 351 A CA 1.971 54.014 52.037 0.010 0.000 0.620 351 A CB -0.446 18.558 19.000 0.008 0.000 0.822 351 A HN 0.176 nan 8.150 nan 0.000 0.443 352 D N -0.192 120.236 120.400 0.047 0.000 2.117 352 D HA -0.090 4.548 4.640 -0.003 0.000 0.198 352 D C 1.875 178.213 176.300 0.064 0.000 0.982 352 D CA 1.080 55.115 54.000 0.058 0.000 0.828 352 D CB -0.165 40.692 40.800 0.094 0.000 0.967 352 D HN 0.195 nan 8.370 nan 0.000 0.464 353 K N 0.570 121.027 120.400 0.095 0.000 2.148 353 K HA -0.011 4.308 4.320 -0.003 0.000 0.204 353 K C 2.132 178.729 176.600 -0.005 0.000 1.050 353 K CA 0.342 56.716 56.287 0.145 0.000 0.942 353 K CB -0.691 31.957 32.500 0.247 0.000 0.724 353 K HN 0.015 nan 8.250 nan 0.000 0.446 354 S N 1.180 116.857 115.700 -0.038 0.000 2.368 354 S HA -0.127 4.341 4.470 -0.003 0.000 0.225 354 S C 1.965 176.510 174.600 -0.092 0.000 1.030 354 S CA 0.847 58.986 58.200 -0.102 0.000 0.999 354 S CB -0.204 62.959 63.200 -0.062 0.000 0.844 354 S HN 0.208 nan 8.310 nan 0.000 0.459 355 L N 1.821 123.020 121.223 -0.040 0.000 2.012 355 L HA -0.090 4.249 4.340 -0.003 0.000 0.210 355 L C 2.387 179.247 176.870 -0.016 0.000 1.073 355 L CA 2.129 56.951 54.840 -0.029 0.000 0.748 355 L CB -0.696 41.357 42.059 -0.010 0.000 0.891 355 L HN 0.383 nan 8.230 nan 0.000 0.431 356 E N -0.771 119.450 120.200 0.034 0.000 2.051 356 E HA -0.231 4.117 4.350 -0.003 0.000 0.192 356 E C 2.163 178.813 176.600 0.085 0.000 0.991 356 E CA 1.135 57.639 56.400 0.172 0.000 0.799 356 E CB -0.345 29.498 29.700 0.238 0.000 0.748 356 E HN 0.645 nan 8.360 nan 0.000 0.449 357 A N 1.841 124.554 122.820 -0.177 0.000 1.902 357 A HA -0.211 4.108 4.320 -0.003 0.000 0.217 357 A C 1.868 179.329 177.584 -0.204 0.000 1.181 357 A CA 1.531 53.323 52.037 -0.408 0.000 0.623 357 A CB -0.493 17.962 19.000 -0.908 0.000 0.818 357 A HN 0.130 nan 8.150 nan 0.000 0.443 358 N N 0.376 118.979 118.700 -0.161 0.000 2.223 358 N HA -0.120 4.618 4.740 -0.003 0.000 0.185 358 N C 1.344 176.795 175.510 -0.099 0.000 1.016 358 N CA 1.463 54.445 53.050 -0.114 0.000 0.863 358 N CB -0.725 37.707 38.487 -0.091 0.000 0.983 358 N HN 0.696 nan 8.380 nan 0.000 0.429 359 N N -0.570 118.068 118.700 -0.103 0.000 2.459 359 N HA 0.004 4.743 4.740 -0.003 0.000 0.181 359 N C 0.803 176.202 175.510 -0.184 0.000 1.046 359 N CA 0.696 53.659 53.050 -0.145 0.000 0.904 359 N CB 0.243 38.622 38.487 -0.180 0.000 0.964 359 N HN 0.314 nan 8.380 nan 0.000 0.444 360 G N -0.188 108.531 108.800 -0.135 0.000 2.175 360 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.182 360 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.182 360 G C -0.398 174.494 174.900 -0.015 0.000 1.003 360 G CA -0.599 44.460 45.100 -0.069 0.000 0.666 360 G HN 0.335 nan 8.290 nan 0.000 0.506 361 H N 1.176 120.266 119.070 0.033 0.000 2.897 361 H HA 0.126 4.680 4.556 -0.003 0.000 0.347 361 H C 0.956 176.409 175.328 0.209 0.000 1.068 361 H CA 0.713 56.814 56.048 0.088 0.000 1.426 361 H CB 0.870 30.703 29.762 0.119 0.000 1.410 361 H HN 0.249 nan 8.280 nan 0.000 0.597 362 D N 1.611 122.160 120.400 0.248 0.000 2.289 362 D HA 0.066 4.705 4.640 -0.003 0.000 0.207 362 D C 1.195 177.567 176.300 0.121 0.000 0.966 362 D CA 0.687 54.726 54.000 0.065 0.000 0.868 362 D CB 0.903 41.464 40.800 -0.398 0.000 0.943 362 D HN 0.690 nan 8.370 nan 0.000 0.514 363 G N -1.108 107.721 108.800 0.049 0.000 2.489 363 G HA2 0.415 4.374 3.960 -0.003 0.000 0.305 363 G HA3 0.415 4.374 3.960 -0.003 0.000 0.305 363 G C -1.416 173.272 174.900 -0.353 0.000 1.311 363 G CA -0.246 44.636 45.100 -0.365 0.000 0.813 363 G HN -0.029 nan 8.290 nan 0.000 0.480 364 T N -1.591 112.751 114.554 -0.354 0.000 2.739 364 T HA 0.577 4.925 4.350 -0.003 0.000 0.303 364 T C -2.080 172.703 174.700 0.139 0.000 1.389 364 T CA -0.418 61.580 62.100 -0.170 0.000 1.001 364 T CB 1.257 70.037 68.868 -0.145 0.000 1.436 364 T HN 0.510 nan 8.240 nan 0.000 0.500 365 W N 2.694 123.930 121.300 -0.107 0.000 2.606 365 W HA 0.770 5.429 4.660 -0.003 0.000 0.332 365 W C -0.211 176.291 176.519 -0.028 0.000 1.052 365 W CA -1.487 55.816 57.345 -0.069 0.000 1.223 365 W CB 0.927 30.337 29.460 -0.083 0.000 1.383 365 W HN 0.704 nan 8.180 nan 0.000 0.524 366 I N -0.035 120.616 120.570 0.135 0.000 3.042 366 I HA 0.835 5.004 4.170 -0.003 0.000 0.310 366 I C 0.231 176.353 176.117 0.008 0.000 1.117 366 I CA -1.110 60.245 61.300 0.090 0.000 1.003 366 I CB 2.201 40.259 38.000 0.097 0.000 1.228 366 I HN 0.399 nan 8.210 nan 0.000 0.443 367 A N 1.489 124.337 122.820 0.046 0.000 2.288 367 A HA 0.249 4.567 4.320 -0.003 0.000 0.216 367 A C 0.414 178.032 177.584 0.057 0.000 1.199 367 A CA 0.389 52.438 52.037 0.019 0.000 0.891 367 A CB -0.040 18.985 19.000 0.043 0.000 0.923 367 A HN 0.805 nan 8.150 nan 0.000 0.500 368 H N -0.592 118.477 119.070 -0.002 0.000 2.667 368 H HA 0.334 4.888 4.556 -0.003 0.000 0.353 368 H C -2.592 172.735 175.328 -0.001 0.000 1.072 368 H CA -1.538 54.510 56.048 -0.001 0.000 1.214 368 H CB 2.414 32.197 29.762 0.036 0.000 1.600 368 H HN -0.084 nan 8.280 nan 0.000 0.527 369 P HA -0.069 nan 4.420 nan 0.000 0.221 369 P C 1.350 178.730 177.300 0.133 0.000 1.145 369 P CA 1.437 64.517 63.100 -0.033 0.000 0.795 369 P CB 0.041 31.654 31.700 -0.145 0.000 0.775 370 G N -0.794 108.243 108.800 0.395 0.000 2.559 370 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.216 370 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.216 370 G C 1.176 176.172 174.900 0.161 0.000 1.126 370 G CA 0.226 45.487 45.100 0.269 0.000 0.778 370 G HN 0.275 nan 8.290 nan 0.000 0.543 371 L N -0.025 121.304 121.223 0.177 0.000 2.585 371 L HA 0.249 4.587 4.340 -0.003 0.000 0.226 371 L C 2.971 179.906 176.870 0.109 0.000 1.113 371 L CA 0.360 55.280 54.840 0.133 0.000 0.876 371 L CB 0.007 42.166 42.059 0.166 0.000 1.072 371 L HN 0.246 nan 8.230 nan 0.000 0.468 372 A N 0.647 123.523 122.820 0.093 0.000 1.877 372 A HA -0.222 4.097 4.320 -0.003 0.000 0.216 372 A C 1.861 179.486 177.584 0.069 0.000 1.186 372 A CA 1.954 54.033 52.037 0.069 0.000 0.620 372 A CB -0.348 18.678 19.000 0.044 0.000 0.822 372 A HN 0.306 nan 8.150 nan 0.000 0.443 373 D N -0.779 119.659 120.400 0.064 0.000 2.178 373 D HA -0.071 4.567 4.640 -0.003 0.000 0.202 373 D C 1.987 178.327 176.300 0.067 0.000 0.974 373 D CA 1.702 55.737 54.000 0.059 0.000 0.841 373 D CB -0.563 40.265 40.800 0.047 0.000 0.953 373 D HN 0.411 nan 8.370 nan 0.000 0.478 374 T N 0.695 115.291 114.554 0.071 0.000 2.737 374 T HA -0.073 4.275 4.350 -0.003 0.000 0.265 374 T C 2.053 176.816 174.700 0.105 0.000 1.038 374 T CA 1.448 63.592 62.100 0.074 0.000 1.144 374 T CB -0.222 68.684 68.868 0.063 0.000 0.866 374 T HN 0.175 nan 8.240 nan 0.000 0.434 375 A N 1.283 124.177 122.820 0.124 0.000 1.902 375 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 375 A C 2.263 179.972 177.584 0.208 0.000 1.181 375 A CA 1.880 54.021 52.037 0.174 0.000 0.623 375 A CB -0.699 18.387 19.000 0.144 0.000 0.818 375 A HN 0.423 nan 8.150 nan 0.000 0.443 376 M N 0.302 119.986 119.600 0.139 0.000 2.108 376 M HA -0.085 4.393 4.480 -0.003 0.000 0.261 376 M C 2.143 178.537 176.300 0.157 0.000 1.066 376 M CA 1.863 57.245 55.300 0.136 0.000 1.107 376 M CB -0.547 32.105 32.600 0.087 0.000 1.356 376 M HN 0.379 nan 8.290 nan 0.000 0.406 377 A N -1.024 121.868 122.820 0.120 0.000 1.902 377 A HA -0.103 4.216 4.320 -0.003 0.000 0.217 377 A C 2.169 179.809 177.584 0.094 0.000 1.181 377 A CA 1.976 54.069 52.037 0.092 0.000 0.623 377 A CB -1.266 17.772 19.000 0.064 0.000 0.818 377 A HN 0.395 nan 8.150 nan 0.000 0.443 378 V N -1.370 118.615 119.914 0.119 0.000 2.295 378 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 378 V C 2.311 178.411 176.094 0.010 0.000 1.049 378 V CA 2.176 64.510 62.300 0.058 0.000 1.024 378 V CB -0.946 30.919 31.823 0.071 0.000 0.648 378 V HN 0.558 nan 8.190 nan 0.000 0.447 379 F N 0.704 120.674 119.950 0.034 0.000 2.186 379 F HA -0.085 4.440 4.527 -0.003 0.000 0.299 379 F C 2.380 178.196 175.800 0.027 0.000 1.090 379 F CA 1.390 59.410 58.000 0.034 0.000 1.307 379 F CB -0.643 38.386 39.000 0.048 0.000 1.019 379 F HN 0.178 nan 8.300 nan 0.000 0.489 380 N N 0.469 119.281 118.700 0.188 0.000 2.104 380 N HA -0.180 4.559 4.740 -0.003 0.000 0.190 380 N C 1.442 176.984 175.510 0.055 0.000 1.024 380 N CA 1.659 54.774 53.050 0.108 0.000 0.853 380 N CB -0.626 37.913 38.487 0.087 0.000 1.008 380 N HN 0.227 nan 8.380 nan 0.000 0.424 381 D N 0.508 120.926 120.400 0.031 0.000 2.097 381 D HA -0.030 4.608 4.640 -0.003 0.000 0.195 381 D C 2.096 178.382 176.300 -0.024 0.000 0.989 381 D CA 0.655 54.655 54.000 0.000 0.000 0.827 381 D CB -0.206 40.588 40.800 -0.010 0.000 0.966 381 D HN 0.304 nan 8.370 nan 0.000 0.456 382 I N 0.166 120.701 120.570 -0.059 0.000 2.406 382 I HA -0.126 4.043 4.170 -0.003 0.000 0.249 382 I C 2.245 178.329 176.117 -0.054 0.000 1.122 382 I CA 0.371 61.617 61.300 -0.090 0.000 1.431 382 I CB 0.018 37.906 38.000 -0.187 0.000 1.087 382 I HN -0.056 nan 8.210 nan 0.000 0.424 383 L N 0.284 121.499 121.223 -0.014 0.000 2.141 383 L HA -0.019 4.320 4.340 -0.003 0.000 0.209 383 L C 1.862 178.738 176.870 0.010 0.000 1.094 383 L CA 1.018 55.869 54.840 0.018 0.000 0.763 383 L CB -0.984 41.121 42.059 0.077 0.000 0.908 383 L HN 0.516 nan 8.230 nan 0.000 0.437 384 G N -0.298 108.509 108.800 0.012 0.000 2.574 384 G HA2 -0.387 3.571 3.960 -0.003 0.000 0.301 384 G HA3 -0.387 3.571 3.960 -0.003 0.000 0.301 384 G C 0.817 175.727 174.900 0.018 0.000 1.166 384 G CA 0.413 45.519 45.100 0.009 0.000 0.971 384 G HN 0.249 nan 8.290 nan 0.000 0.542 385 S N 1.511 117.218 115.700 0.012 0.000 2.556 385 S HA 0.254 4.722 4.470 -0.003 0.000 0.216 385 S C 1.129 175.739 174.600 0.017 0.000 0.970 385 S CA 0.178 58.388 58.200 0.016 0.000 0.912 385 S CB 0.140 63.345 63.200 0.010 0.000 0.790 385 S HN 0.579 nan 8.310 nan 0.000 0.504 386 R N 1.685 122.192 120.500 0.013 0.000 2.643 386 R HA 0.193 4.531 4.340 -0.003 0.000 0.270 386 R C 0.926 177.244 176.300 0.030 0.000 1.061 386 R CA 0.156 56.261 56.100 0.009 0.000 1.107 386 R CB 0.478 30.773 30.300 -0.009 0.000 0.999 386 R HN 0.173 nan 8.270 nan 0.000 0.460 387 K N 1.201 121.620 120.400 0.032 0.000 2.243 387 K HA -0.064 4.255 4.320 -0.003 0.000 0.201 387 K C 0.175 176.815 176.600 0.067 0.000 1.051 387 K CA 1.023 57.349 56.287 0.064 0.000 0.970 387 K CB 0.016 32.565 32.500 0.080 0.000 0.755 387 K HN 0.655 nan 8.250 nan 0.000 0.465 388 N N -1.862 116.833 118.700 -0.008 0.000 3.308 388 N HA 0.021 4.760 4.740 -0.003 0.000 0.276 388 N C -1.083 174.328 175.510 -0.165 0.000 1.533 388 N CA -0.805 52.171 53.050 -0.124 0.000 0.878 388 N CB 0.655 38.942 38.487 -0.334 0.000 1.566 388 N HN -0.248 nan 8.380 nan 0.000 0.546 389 Q N -0.037 119.611 119.800 -0.253 0.000 2.206 389 Q HA 0.368 4.707 4.340 -0.003 0.000 0.265 389 Q C 0.444 176.113 176.000 -0.553 0.000 0.866 389 Q CA -0.140 55.520 55.803 -0.237 0.000 1.073 389 Q CB 0.167 28.864 28.738 -0.068 0.000 1.165 389 Q HN 0.525 nan 8.270 nan 0.000 0.465 390 L N 0.200 121.047 121.223 -0.626 0.000 2.187 390 L HA -0.196 4.143 4.340 -0.003 0.000 0.213 390 L C 1.707 178.226 176.870 -0.584 0.000 1.100 390 L CA 1.395 55.747 54.840 -0.814 0.000 0.765 390 L CB -0.094 41.728 42.059 -0.395 0.000 0.904 390 L HN 0.357 nan 8.230 nan 0.000 0.437 391 E N -0.607 119.392 120.200 -0.335 0.000 2.482 391 E HA -0.021 4.328 4.350 -0.003 0.000 0.196 391 E C 0.342 176.861 176.600 -0.135 0.000 1.047 391 E CA -0.030 56.257 56.400 -0.188 0.000 0.869 391 E CB 0.312 29.939 29.700 -0.122 0.000 0.836 391 E HN 0.204 nan 8.360 nan 0.000 0.520 392 V N 2.762 122.592 119.914 -0.142 0.000 2.370 392 V HA -0.016 4.102 4.120 -0.003 0.000 0.257 392 V C 0.933 177.089 176.094 0.103 0.000 1.064 392 V CA 0.319 62.616 62.300 -0.006 0.000 0.975 392 V CB 0.661 32.498 31.823 0.025 0.000 1.067 392 V HN 0.260 nan 8.190 nan 0.000 0.485 393 M N 2.985 122.598 119.600 0.022 0.000 2.509 393 M HA 0.218 4.696 4.480 -0.003 0.000 0.250 393 M C 1.222 177.511 176.300 -0.019 0.000 1.132 393 M CA 0.307 55.616 55.300 0.016 0.000 1.080 393 M CB -0.524 32.065 32.600 -0.019 0.000 1.408 393 M HN 0.618 nan 8.290 nan 0.000 0.484 394 R N 1.249 121.731 120.500 -0.030 0.000 3.641 394 R HA -0.164 4.174 4.340 -0.003 0.000 0.286 394 R C 0.933 177.205 176.300 -0.047 0.000 1.153 394 R CA 0.886 56.956 56.100 -0.050 0.000 0.775 394 R CB -1.886 28.367 30.300 -0.078 0.000 1.215 394 R HN 0.546 nan 8.270 nan 0.000 0.474 395 E N 0.175 120.351 120.200 -0.039 0.000 2.268 395 E HA -0.216 4.133 4.350 -0.003 0.000 0.195 395 E C 1.742 178.321 176.600 -0.034 0.000 0.995 395 E CA 1.816 58.193 56.400 -0.038 0.000 0.836 395 E CB -0.173 29.505 29.700 -0.035 0.000 0.763 395 E HN 0.707 nan 8.360 nan 0.000 0.491 396 Q N 1.272 121.053 119.800 -0.032 0.000 2.435 396 Q HA 0.004 4.342 4.340 -0.003 0.000 0.207 396 Q C 0.479 176.463 176.000 -0.026 0.000 0.956 396 Q CA 1.116 56.903 55.803 -0.027 0.000 0.917 396 Q CB -0.604 28.118 28.738 -0.026 0.000 0.997 396 Q HN 0.265 nan 8.270 nan 0.000 0.497 397 D N 0.659 121.041 120.400 -0.031 0.000 2.424 397 D HA 0.467 5.106 4.640 -0.003 0.000 0.244 397 D C 0.244 176.532 176.300 -0.021 0.000 1.134 397 D CA 0.558 54.542 54.000 -0.027 0.000 0.881 397 D CB 1.236 42.014 40.800 -0.037 0.000 1.191 397 D HN 0.611 nan 8.370 nan 0.000 0.445 398 A N 3.755 126.569 122.820 -0.010 0.000 2.429 398 A HA 0.354 4.673 4.320 -0.003 0.000 0.242 398 A C -1.927 175.655 177.584 -0.003 0.000 1.088 398 A CA -0.893 51.142 52.037 -0.004 0.000 0.784 398 A CB -0.494 18.511 19.000 0.007 0.000 1.038 398 A HN 0.411 nan 8.150 nan 0.000 0.501 399 P HA 0.179 nan 4.420 nan 0.000 0.266 399 P C -0.835 176.487 177.300 0.035 0.000 1.193 399 P CA 0.508 63.607 63.100 -0.002 0.000 0.770 399 P CB 0.231 31.929 31.700 -0.003 0.000 0.836 400 I N 1.722 122.324 120.570 0.053 0.000 2.354 400 I HA 0.274 4.442 4.170 -0.003 0.000 0.292 400 I C 0.875 177.138 176.117 0.243 0.000 0.989 400 I CA -0.324 61.052 61.300 0.126 0.000 1.188 400 I CB 1.520 39.592 38.000 0.120 0.000 1.342 400 I HN 0.356 nan 8.210 nan 0.000 0.457 401 T N 2.060 116.774 114.554 0.266 0.000 2.952 401 T HA 0.568 4.916 4.350 -0.003 0.000 0.286 401 T C 1.019 175.949 174.700 0.383 0.000 1.024 401 T CA -0.327 61.989 62.100 0.359 0.000 1.029 401 T CB 1.947 70.949 68.868 0.224 0.000 1.094 401 T HN 0.568 nan 8.240 nan 0.000 0.515 402 A N 0.920 123.978 122.820 0.397 0.000 1.908 402 A HA -0.074 4.244 4.320 -0.003 0.000 0.218 402 A C 1.884 179.606 177.584 0.229 0.000 1.181 402 A CA 1.920 54.159 52.037 0.336 0.000 0.627 402 A CB -1.223 17.828 19.000 0.085 0.000 0.818 402 A HN 0.900 nan 8.150 nan 0.000 0.445 403 D N -0.457 120.041 120.400 0.164 0.000 2.123 403 D HA -0.163 4.475 4.640 -0.003 0.000 0.196 403 D C 2.223 178.612 176.300 0.148 0.000 0.992 403 D CA 1.649 55.722 54.000 0.122 0.000 0.833 403 D CB -0.332 40.525 40.800 0.095 0.000 0.954 403 D HN 0.650 nan 8.370 nan 0.000 0.455 404 Q N -0.350 119.554 119.800 0.173 0.000 2.079 404 Q HA -0.011 4.328 4.340 -0.003 0.000 0.200 404 Q C 2.348 178.493 176.000 0.241 0.000 0.974 404 Q CA 0.665 56.577 55.803 0.182 0.000 0.840 404 Q CB -0.060 28.777 28.738 0.165 0.000 0.898 404 Q HN 0.301 nan 8.270 nan 0.000 0.430 405 L N 0.056 121.433 121.223 0.258 0.000 2.201 405 L HA -0.132 4.206 4.340 -0.003 0.000 0.212 405 L C 1.763 178.879 176.870 0.409 0.000 1.105 405 L CA 0.745 55.762 54.840 0.295 0.000 0.775 405 L CB -0.057 42.086 42.059 0.141 0.000 0.913 405 L HN 0.232 nan 8.230 nan 0.000 0.440 406 L N -0.633 120.781 121.223 0.319 0.000 2.585 406 L HA 0.246 4.585 4.340 -0.003 0.000 0.226 406 L C 1.142 178.130 176.870 0.196 0.000 1.113 406 L CA -0.517 54.489 54.840 0.277 0.000 0.876 406 L CB -0.088 42.030 42.059 0.099 0.000 1.072 406 L HN 0.051 nan 8.230 nan 0.000 0.468 407 A N 2.328 125.224 122.820 0.127 0.000 2.444 407 A HA 0.350 4.669 4.320 -0.003 0.000 0.273 407 A C -2.155 175.272 177.584 -0.261 0.000 1.136 407 A CA -1.044 50.994 52.037 0.002 0.000 0.799 407 A CB -0.572 18.461 19.000 0.056 0.000 1.081 407 A HN -0.060 nan 8.150 nan 0.000 0.509 408 P HA 0.216 nan 4.420 nan 0.000 0.271 408 P C 0.221 177.331 177.300 -0.318 0.000 1.216 408 P CA -0.264 62.571 63.100 -0.441 0.000 0.776 408 P CB 0.392 32.004 31.700 -0.147 0.000 0.881 409 C N 1.685 120.778 119.300 -0.345 0.000 2.500 409 C HA 0.422 4.880 4.460 -0.003 0.000 0.367 409 C C 0.396 175.383 174.990 -0.005 0.000 1.283 409 C CA -0.746 58.241 59.018 -0.053 0.000 2.456 409 C CB -0.357 27.467 27.740 0.140 0.000 2.457 409 C HN 0.453 nan 8.230 nan 0.000 0.632 410 D N 0.470 120.891 120.400 0.034 0.000 2.368 410 D HA 0.584 5.222 4.640 -0.003 0.000 0.240 410 D C 0.575 176.907 176.300 0.054 0.000 1.169 410 D CA 1.496 55.517 54.000 0.035 0.000 0.906 410 D CB 0.974 41.797 40.800 0.037 0.000 1.187 410 D HN 1.313 nan 8.370 nan 0.000 0.435 411 G N 0.250 109.076 108.800 0.044 0.000 2.368 411 G HA2 0.179 4.138 3.960 -0.003 0.000 0.302 411 G HA3 0.179 4.138 3.960 -0.003 0.000 0.302 411 G C -1.471 173.449 174.900 0.034 0.000 1.329 411 G CA -0.878 44.256 45.100 0.057 0.000 0.935 411 G HN 0.354 nan 8.290 nan 0.000 0.590 412 E N -0.333 119.890 120.200 0.038 0.000 2.212 412 E HA 0.549 4.898 4.350 -0.003 0.000 0.270 412 E C -0.299 176.295 176.600 -0.010 0.000 0.956 412 E CA -0.857 55.539 56.400 -0.007 0.000 0.825 412 E CB 1.929 31.628 29.700 -0.002 0.000 1.167 412 E HN 0.396 nan 8.360 nan 0.000 0.400 413 R N 1.440 121.837 120.500 -0.171 0.000 2.204 413 R HA 0.221 4.559 4.340 -0.003 0.000 0.341 413 R C -0.325 175.839 176.300 -0.227 0.000 1.035 413 R CA -0.311 55.544 56.100 -0.408 0.000 0.887 413 R CB 0.715 30.293 30.300 -1.203 0.000 1.114 413 R HN 0.495 nan 8.270 nan 0.000 0.473 414 T N -2.096 112.479 114.554 0.035 0.000 2.918 414 T HA 0.156 4.505 4.350 -0.003 0.000 0.286 414 T C 1.028 175.811 174.700 0.139 0.000 1.026 414 T CA -0.991 61.147 62.100 0.063 0.000 1.031 414 T CB 2.218 71.131 68.868 0.076 0.000 1.046 414 T HN 0.616 nan 8.240 nan 0.000 0.479 415 E N 0.829 121.084 120.200 0.091 0.000 2.077 415 E HA -0.231 4.118 4.350 -0.003 0.000 0.193 415 E C 1.787 178.452 176.600 0.109 0.000 0.989 415 E CA 1.531 57.996 56.400 0.108 0.000 0.800 415 E CB -0.035 29.703 29.700 0.064 0.000 0.746 415 E HN 0.879 nan 8.360 nan 0.000 0.452 416 E N -0.522 119.729 120.200 0.084 0.000 2.058 416 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 416 E C 2.028 178.684 176.600 0.093 0.000 0.997 416 E CA 1.308 57.751 56.400 0.070 0.000 0.801 416 E CB -0.361 29.370 29.700 0.052 0.000 0.746 416 E HN 0.387 nan 8.360 nan 0.000 0.450 417 G N 1.185 110.065 108.800 0.133 0.000 2.418 417 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.217 417 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.217 417 G C 1.560 176.554 174.900 0.157 0.000 1.158 417 G CA 0.940 46.134 45.100 0.157 0.000 0.771 417 G HN 0.312 nan 8.290 nan 0.000 0.545 418 M N -0.004 119.730 119.600 0.223 0.000 2.086 418 M HA -0.005 4.474 4.480 -0.003 0.000 0.261 418 M C 2.768 179.148 176.300 0.135 0.000 1.067 418 M CA 1.395 56.816 55.300 0.203 0.000 1.116 418 M CB -0.067 32.726 32.600 0.322 0.000 1.348 418 M HN 0.131 nan 8.290 nan 0.000 0.407 419 R N -0.023 120.546 120.500 0.115 0.000 2.081 419 R HA -0.085 4.253 4.340 -0.003 0.000 0.235 419 R C 2.297 178.643 176.300 0.077 0.000 1.131 419 R CA 1.433 57.581 56.100 0.079 0.000 0.960 419 R CB -0.618 29.715 30.300 0.055 0.000 0.856 419 R HN 0.511 nan 8.270 nan 0.000 0.436 420 A N 1.605 124.468 122.820 0.072 0.000 1.902 420 A HA -0.200 4.119 4.320 -0.003 0.000 0.217 420 A C 1.739 179.374 177.584 0.085 0.000 1.181 420 A CA 1.583 53.664 52.037 0.073 0.000 0.623 420 A CB -0.485 18.544 19.000 0.048 0.000 0.818 420 A HN 0.240 nan 8.150 nan 0.000 0.443 421 N N 0.208 118.939 118.700 0.052 0.000 2.104 421 N HA -0.125 4.613 4.740 -0.003 0.000 0.190 421 N C 1.557 177.099 175.510 0.054 0.000 1.024 421 N CA 1.611 54.666 53.050 0.009 0.000 0.853 421 N CB -0.479 37.984 38.487 -0.040 0.000 1.008 421 N HN 0.594 nan 8.380 nan 0.000 0.424 422 I N 0.737 121.366 120.570 0.098 0.000 2.179 422 I HA -0.235 3.933 4.170 -0.003 0.000 0.242 422 I C 2.308 178.502 176.117 0.129 0.000 1.088 422 I CA 1.028 62.406 61.300 0.130 0.000 1.357 422 I CB -0.144 37.919 38.000 0.106 0.000 1.051 422 I HN 0.100 nan 8.210 nan 0.000 0.409 423 R N 0.190 120.773 120.500 0.140 0.000 2.081 423 R HA -0.123 4.216 4.340 -0.003 0.000 0.235 423 R C 2.305 178.719 176.300 0.190 0.000 1.131 423 R CA 1.362 57.574 56.100 0.187 0.000 0.960 423 R CB -0.502 29.955 30.300 0.262 0.000 0.856 423 R HN 0.240 nan 8.270 nan 0.000 0.436 424 V N 0.929 120.951 119.914 0.180 0.000 2.307 424 V HA -0.207 3.911 4.120 -0.003 0.000 0.245 424 V C 2.472 178.626 176.094 0.100 0.000 1.045 424 V CA 1.933 64.307 62.300 0.123 0.000 1.024 424 V CB -0.707 31.171 31.823 0.091 0.000 0.651 424 V HN 0.390 nan 8.190 nan 0.000 0.449 425 A N -0.188 122.675 122.820 0.072 0.000 1.902 425 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 425 A C 2.392 180.059 177.584 0.139 0.000 1.181 425 A CA 2.082 54.161 52.037 0.070 0.000 0.623 425 A CB -0.709 18.304 19.000 0.021 0.000 0.818 425 A HN 0.324 nan 8.150 nan 0.000 0.443 426 V N -0.068 119.940 119.914 0.157 0.000 2.343 426 V HA -0.315 3.803 4.120 -0.003 0.000 0.247 426 V C 2.640 178.865 176.094 0.219 0.000 1.051 426 V CA 2.279 64.694 62.300 0.192 0.000 1.036 426 V CB -0.901 31.059 31.823 0.228 0.000 0.654 426 V HN 0.642 nan 8.190 nan 0.000 0.451 427 Q N -1.463 118.479 119.800 0.237 0.000 2.119 427 Q HA -0.225 4.113 4.340 -0.003 0.000 0.201 427 Q C 2.161 178.226 176.000 0.108 0.000 0.972 427 Q CA 2.034 57.977 55.803 0.235 0.000 0.847 427 Q CB -0.272 28.564 28.738 0.164 0.000 0.903 427 Q HN 0.783 nan 8.270 nan 0.000 0.433 428 Y N 1.147 121.470 120.300 0.038 0.000 2.114 428 Y HA -0.233 4.315 4.550 -0.003 0.000 0.284 428 Y C 1.885 177.820 175.900 0.058 0.000 1.143 428 Y CA 1.519 59.638 58.100 0.032 0.000 1.135 428 Y CB -0.149 38.309 38.460 -0.004 0.000 0.980 428 Y HN 0.001 nan 8.280 nan 0.000 0.499 429 I N 0.181 120.800 120.570 0.081 0.000 2.208 429 I HA -0.284 3.884 4.170 -0.003 0.000 0.245 429 I C 2.594 178.685 176.117 -0.044 0.000 1.097 429 I CA 1.702 63.016 61.300 0.024 0.000 1.363 429 I CB -0.491 37.538 38.000 0.050 0.000 1.051 429 I HN 0.331 nan 8.210 nan 0.000 0.413 430 E N 1.538 121.660 120.200 -0.130 0.000 2.085 430 E HA -0.254 4.094 4.350 -0.003 0.000 0.194 430 E C 2.220 178.653 176.600 -0.278 0.000 0.994 430 E CA 1.726 57.932 56.400 -0.323 0.000 0.801 430 E CB 0.028 29.258 29.700 -0.783 0.000 0.743 430 E HN 0.484 nan 8.360 nan 0.000 0.453 431 A N 0.285 122.959 122.820 -0.243 0.000 1.898 431 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 431 A C 2.027 179.505 177.584 -0.176 0.000 1.181 431 A CA 1.298 53.205 52.037 -0.217 0.000 0.620 431 A CB -1.271 17.596 19.000 -0.222 0.000 0.819 431 A HN 0.541 nan 8.150 nan 0.000 0.442 432 W N 1.432 122.483 121.300 -0.414 0.000 2.335 432 W HA -0.221 4.437 4.660 -0.002 0.000 0.311 432 W C 2.011 178.444 176.519 -0.144 0.000 1.213 432 W CA 2.333 59.495 57.345 -0.305 0.000 1.274 432 W CB -0.120 29.145 29.460 -0.326 0.000 1.148 432 W HN 0.451 nan 8.180 nan 0.000 0.498 433 I N -1.508 119.226 120.570 0.274 0.000 2.756 433 I HA -0.114 4.054 4.170 -0.003 0.000 0.262 433 I C 1.493 177.598 176.117 -0.019 0.000 1.225 433 I CA 1.587 62.998 61.300 0.186 0.000 1.472 433 I CB -0.734 37.367 38.000 0.168 0.000 1.094 433 I HN -0.186 nan 8.210 nan 0.000 0.454 434 S N 0.980 116.627 115.700 -0.088 0.000 2.593 434 S HA 0.341 4.809 4.470 -0.003 0.000 0.217 434 S C 1.477 175.993 174.600 -0.141 0.000 0.966 434 S CA 0.577 58.707 58.200 -0.116 0.000 0.914 434 S CB 0.380 63.498 63.200 -0.136 0.000 0.776 434 S HN 0.867 nan 8.310 nan 0.000 0.523 435 G N 1.961 110.636 108.800 -0.208 0.000 2.179 435 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.220 435 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.220 435 G C -0.202 174.545 174.900 -0.256 0.000 0.990 435 G CA -0.242 44.708 45.100 -0.250 0.000 0.646 435 G HN 0.458 nan 8.290 nan 0.000 0.517 436 N N 0.451 119.007 118.700 -0.241 0.000 2.518 436 N HA 0.564 5.302 4.740 -0.003 0.000 0.254 436 N C 1.101 176.484 175.510 -0.211 0.000 0.979 436 N CA 0.366 53.299 53.050 -0.194 0.000 0.930 436 N CB 1.048 39.453 38.487 -0.137 0.000 1.152 436 N HN 0.313 nan 8.380 nan 0.000 0.505 437 G N 1.574 110.283 108.800 -0.152 0.000 3.088 437 G HA2 0.079 4.037 3.960 -0.003 0.000 0.217 437 G HA3 0.079 4.037 3.960 -0.003 0.000 0.217 437 G C -0.236 174.800 174.900 0.228 0.000 1.159 437 G CA -0.048 45.089 45.100 0.061 0.000 0.760 437 G HN 0.572 nan 8.290 nan 0.000 0.550 438 C N 1.590 120.948 119.300 0.097 0.000 2.437 438 C HA 0.660 5.119 4.460 -0.003 0.000 0.307 438 C C -0.525 174.517 174.990 0.087 0.000 1.093 438 C CA -0.665 58.431 59.018 0.128 0.000 1.463 438 C CB -0.350 27.420 27.740 0.050 0.000 1.926 438 C HN 0.049 nan 8.230 nan 0.000 0.420 439 V N 7.860 127.865 119.914 0.151 0.000 2.407 439 V HA 0.416 4.535 4.120 -0.003 0.000 0.291 439 V C -2.302 173.851 176.094 0.097 0.000 1.018 439 V CA -1.604 60.752 62.300 0.093 0.000 0.842 439 V CB 1.812 33.684 31.823 0.082 0.000 0.996 439 V HN 0.646 nan 8.190 nan 0.000 0.426 440 P HA 0.372 nan 4.420 nan 0.000 0.270 440 P C -0.731 176.580 177.300 0.020 0.000 1.242 440 P CA 0.335 63.469 63.100 0.057 0.000 0.768 440 P CB 0.244 31.977 31.700 0.055 0.000 0.820 441 I N 4.454 125.030 120.570 0.009 0.000 2.512 441 I HA 0.224 4.393 4.170 -0.003 0.000 0.287 441 I C -0.414 175.682 176.117 -0.035 0.000 1.069 441 I CA -1.048 60.175 61.300 -0.128 0.000 1.056 441 I CB 1.403 39.325 38.000 -0.131 0.000 1.229 441 I HN 0.272 nan 8.210 nan 0.000 0.429 442 Y N 4.686 125.040 120.300 0.090 0.000 3.225 442 Y HA -0.230 4.318 4.550 -0.003 0.000 0.211 442 Y C 1.464 177.423 175.900 0.100 0.000 1.223 442 Y CA 1.067 59.218 58.100 0.086 0.000 1.284 442 Y CB -2.048 36.462 38.460 0.082 0.000 1.367 442 Y HN 1.008 nan 8.280 nan 0.000 0.566 443 G N -1.333 107.588 108.800 0.201 0.000 2.143 443 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.249 443 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.249 443 G C -0.114 174.889 174.900 0.172 0.000 0.981 443 G CA 0.121 45.325 45.100 0.174 0.000 0.665 443 G HN 0.534 nan 8.290 nan 0.000 0.528 444 L N -0.617 120.691 121.223 0.141 0.000 2.362 444 L HA 0.718 5.056 4.340 -0.003 0.000 0.271 444 L C 0.230 177.151 176.870 0.084 0.000 1.002 444 L CA -1.283 53.609 54.840 0.088 0.000 0.818 444 L CB 1.893 43.998 42.059 0.076 0.000 1.298 444 L HN 0.101 nan 8.230 nan 0.000 0.420 445 M N 3.546 123.191 119.600 0.075 0.000 2.135 445 M HA 0.208 4.686 4.480 -0.003 0.000 0.345 445 M C -0.479 175.881 176.300 0.101 0.000 1.340 445 M CA 0.221 55.577 55.300 0.093 0.000 1.162 445 M CB -0.017 32.640 32.600 0.094 0.000 1.570 445 M HN 0.304 nan 8.290 nan 0.000 0.454 446 E N 2.961 123.240 120.200 0.130 0.000 2.231 446 E HA 0.353 4.702 4.350 -0.003 0.000 0.277 446 E C -0.828 175.879 176.600 0.178 0.000 0.999 446 E CA -0.364 56.109 56.400 0.122 0.000 0.827 446 E CB 1.271 31.036 29.700 0.108 0.000 1.101 446 E HN 0.731 nan 8.360 nan 0.000 0.393 447 D N -0.115 120.308 120.400 0.038 0.000 2.621 447 D HA 0.399 5.037 4.640 -0.003 0.000 0.255 447 D C 0.700 176.704 176.300 -0.494 0.000 1.122 447 D CA -0.655 53.359 54.000 0.024 0.000 1.096 447 D CB 0.332 41.203 40.800 0.117 0.000 1.282 447 D HN 0.231 nan 8.370 nan 0.000 0.619 448 A N -0.218 122.417 122.820 -0.308 0.000 1.978 448 A HA 0.053 4.372 4.320 -0.003 0.000 0.220 448 A C 2.127 179.441 177.584 -0.449 0.000 1.170 448 A CA 2.328 54.058 52.037 -0.512 0.000 0.636 448 A CB -1.427 17.554 19.000 -0.032 0.000 0.810 448 A HN 0.705 nan 8.150 nan 0.000 0.448 449 A N -0.990 121.700 122.820 -0.217 0.000 1.978 449 A HA -0.094 4.224 4.320 -0.003 0.000 0.220 449 A C 2.255 179.649 177.584 -0.315 0.000 1.170 449 A CA 2.242 54.183 52.037 -0.159 0.000 0.636 449 A CB -1.135 17.944 19.000 0.132 0.000 0.810 449 A HN 0.436 nan 8.150 nan 0.000 0.448 450 T N 0.149 114.454 114.554 -0.415 0.000 2.746 450 T HA -0.006 4.342 4.350 -0.003 0.000 0.267 450 T C 2.229 176.599 174.700 -0.550 0.000 1.039 450 T CA 1.517 63.235 62.100 -0.637 0.000 1.142 450 T CB -0.390 68.163 68.868 -0.525 0.000 0.866 450 T HN 0.603 nan 8.240 nan 0.000 0.444 451 A N 1.608 124.105 122.820 -0.539 0.000 1.930 451 A HA -0.105 4.214 4.320 -0.003 0.000 0.217 451 A C 2.313 179.652 177.584 -0.409 0.000 1.175 451 A CA 1.165 52.971 52.037 -0.384 0.000 0.627 451 A CB -0.338 18.479 19.000 -0.304 0.000 0.815 451 A HN 0.339 nan 8.150 nan 0.000 0.443 452 E N -0.410 119.451 120.200 -0.566 0.000 2.031 452 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 452 E C 1.923 178.112 176.600 -0.685 0.000 0.994 452 E CA 1.338 57.223 56.400 -0.859 0.000 0.800 452 E CB -0.513 28.207 29.700 -1.633 0.000 0.752 452 E HN 0.591 nan 8.360 nan 0.000 0.447 453 I N 1.319 121.592 120.570 -0.496 0.000 2.286 453 I HA -0.203 3.965 4.170 -0.003 0.000 0.248 453 I C 2.083 178.060 176.117 -0.233 0.000 1.115 453 I CA 1.228 62.400 61.300 -0.213 0.000 1.392 453 I CB -0.334 37.603 38.000 -0.105 0.000 1.065 453 I HN -0.132 nan 8.210 nan 0.000 0.418 454 S N 1.098 116.615 115.700 -0.305 0.000 2.353 454 S HA -0.238 4.231 4.470 -0.003 0.000 0.222 454 S C 1.931 176.418 174.600 -0.188 0.000 1.035 454 S CA 1.926 59.983 58.200 -0.239 0.000 1.025 454 S CB -0.447 62.627 63.200 -0.209 0.000 0.902 454 S HN 0.641 nan 8.310 nan 0.000 0.440 455 R N 1.361 121.754 120.500 -0.178 0.000 2.115 455 R HA 0.101 4.439 4.340 -0.003 0.000 0.226 455 R C 1.906 178.141 176.300 -0.108 0.000 1.100 455 R CA 1.753 57.770 56.100 -0.138 0.000 0.980 455 R CB -1.504 28.716 30.300 -0.133 0.000 0.875 455 R HN 0.157 nan 8.270 nan 0.000 0.445 456 T N 0.148 114.644 114.554 -0.096 0.000 2.857 456 T HA -0.101 4.247 4.350 -0.003 0.000 0.266 456 T C 1.835 176.543 174.700 0.013 0.000 1.048 456 T CA 1.409 63.514 62.100 0.007 0.000 1.139 456 T CB -0.328 68.620 68.868 0.133 0.000 0.874 456 T HN 0.425 nan 8.240 nan 0.000 0.455 457 S N 0.958 116.579 115.700 -0.132 0.000 2.359 457 S HA -0.070 4.398 4.470 -0.003 0.000 0.224 457 S C 2.047 176.254 174.600 -0.656 0.000 1.035 457 S CA 0.988 58.970 58.200 -0.363 0.000 1.018 457 S CB -0.512 62.414 63.200 -0.456 0.000 0.876 457 S HN 0.470 nan 8.310 nan 0.000 0.448 458 I N -0.318 119.960 120.570 -0.487 0.000 2.226 458 I HA -0.167 4.002 4.170 -0.003 0.000 0.245 458 I C 2.223 178.270 176.117 -0.118 0.000 1.100 458 I CA 1.580 62.668 61.300 -0.352 0.000 1.374 458 I CB -0.451 37.440 38.000 -0.182 0.000 1.057 458 I HN 0.514 nan 8.210 nan 0.000 0.413 459 W N 1.758 122.926 121.300 -0.220 0.000 2.321 459 W HA -0.307 4.351 4.660 -0.004 0.000 0.306 459 W C 2.715 179.223 176.519 -0.019 0.000 1.217 459 W CA 2.031 59.298 57.345 -0.130 0.000 1.257 459 W CB -0.194 29.180 29.460 -0.142 0.000 1.145 459 W HN 0.138 nan 8.180 nan 0.000 0.509 460 Q N -0.712 119.279 119.800 0.318 0.000 2.084 460 Q HA -0.244 4.095 4.340 -0.003 0.000 0.202 460 Q C 2.017 178.203 176.000 0.310 0.000 0.978 460 Q CA 2.166 58.175 55.803 0.344 0.000 0.844 460 Q CB -0.789 28.188 28.738 0.397 0.000 0.898 460 Q HN 0.329 nan 8.270 nan 0.000 0.426 461 W N 0.548 121.895 121.300 0.078 0.000 2.388 461 W HA -0.078 4.580 4.660 -0.003 0.000 0.294 461 W C 1.973 178.462 176.519 -0.049 0.000 1.212 461 W CA 0.366 57.737 57.345 0.044 0.000 1.271 461 W CB -0.786 28.706 29.460 0.054 0.000 1.126 461 W HN 0.219 nan 8.180 nan 0.000 0.535 462 I N -0.759 119.855 120.570 0.073 0.000 2.179 462 I HA -0.338 3.830 4.170 -0.003 0.000 0.242 462 I C 2.502 178.468 176.117 -0.253 0.000 1.088 462 I CA 2.011 63.249 61.300 -0.104 0.000 1.357 462 I CB -0.818 37.058 38.000 -0.207 0.000 1.051 462 I HN -0.036 nan 8.210 nan 0.000 0.409 463 H N 0.485 119.188 119.070 -0.612 0.000 2.353 463 H HA -0.171 4.383 4.556 -0.003 0.000 0.300 463 H C 1.823 176.826 175.328 -0.542 0.000 1.090 463 H CA 1.813 57.377 56.048 -0.808 0.000 1.327 463 H CB 0.039 28.937 29.762 -1.439 0.000 1.383 463 H HN 0.298 nan 8.280 nan 0.000 0.508 464 H N 0.670 119.660 119.070 -0.134 0.000 2.524 464 H HA 0.119 4.673 4.556 -0.002 0.000 0.280 464 H C 0.155 175.434 175.328 -0.082 0.000 1.018 464 H CA 0.564 56.556 56.048 -0.094 0.000 1.165 464 H CB 0.061 29.854 29.762 0.052 0.000 1.411 464 H HN 0.540 nan 8.280 nan 0.000 0.569 465 Q N 0.929 120.711 119.800 -0.030 0.000 2.452 465 Q HA -0.164 4.175 4.340 -0.003 0.000 0.318 465 Q C -0.393 175.606 176.000 -0.001 0.000 1.386 465 Q CA 0.495 56.280 55.803 -0.029 0.000 0.872 465 Q CB -0.610 28.093 28.738 -0.059 0.000 1.151 465 Q HN 0.232 nan 8.270 nan 0.000 0.417 466 K N 0.993 121.406 120.400 0.022 0.000 2.118 466 K HA 0.350 4.668 4.320 -0.003 0.000 0.264 466 K C 0.738 177.288 176.600 -0.084 0.000 1.000 466 K CA -0.084 56.176 56.287 -0.045 0.000 0.929 466 K CB 0.856 33.293 32.500 -0.105 0.000 1.021 466 K HN 0.310 nan 8.250 nan 0.000 0.463 467 T N -1.031 113.449 114.554 -0.124 0.000 2.909 467 T HA 0.487 4.836 4.350 -0.003 0.000 0.286 467 T C 0.788 175.362 174.700 -0.210 0.000 1.002 467 T CA -0.891 61.137 62.100 -0.120 0.000 1.074 467 T CB 0.622 69.437 68.868 -0.088 0.000 0.984 467 T HN 0.305 nan 8.240 nan 0.000 0.495 468 L N 2.192 123.318 121.223 -0.162 0.000 2.476 468 L HA 0.202 4.540 4.340 -0.003 0.000 0.255 468 L C 2.182 178.970 176.870 -0.137 0.000 1.218 468 L CA -0.558 54.168 54.840 -0.189 0.000 0.819 468 L CB 0.499 42.510 42.059 -0.079 0.000 1.119 468 L HN 1.032 nan 8.230 nan 0.000 0.485 469 S N -0.195 115.430 115.700 -0.124 0.000 2.469 469 S HA -0.155 4.314 4.470 -0.003 0.000 0.238 469 S C 1.178 175.749 174.600 -0.049 0.000 0.998 469 S CA 1.060 59.211 58.200 -0.081 0.000 0.957 469 S CB -0.608 62.556 63.200 -0.060 0.000 0.764 469 S HN 0.858 nan 8.310 nan 0.000 0.514 470 N N 1.146 119.823 118.700 -0.038 0.000 2.398 470 N HA 0.260 4.998 4.740 -0.003 0.000 0.188 470 N C 1.239 176.735 175.510 -0.024 0.000 1.122 470 N CA 0.705 53.742 53.050 -0.022 0.000 0.866 470 N CB -0.389 38.093 38.487 -0.009 0.000 0.970 470 N HN 0.584 nan 8.380 nan 0.000 0.462 471 G N -0.272 108.507 108.800 -0.036 0.000 2.213 471 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.236 471 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.236 471 G C -0.278 174.605 174.900 -0.027 0.000 0.991 471 G CA -0.064 45.016 45.100 -0.033 0.000 0.629 471 G HN 0.432 nan 8.290 nan 0.000 0.517 472 K N 1.960 122.348 120.400 -0.020 0.000 2.412 472 K HA 0.363 4.681 4.320 -0.003 0.000 0.284 472 K C -2.448 174.148 176.600 -0.007 0.000 1.046 472 K CA -1.290 54.994 56.287 -0.005 0.000 0.999 472 K CB 0.748 33.254 32.500 0.011 0.000 0.941 472 K HN 0.118 nan 8.250 nan 0.000 0.474 473 P HA -0.029 nan 4.420 nan 0.000 0.267 473 P C -0.639 176.679 177.300 0.030 0.000 1.205 473 P CA -0.240 62.860 63.100 0.000 0.000 0.765 473 P CB 0.553 32.252 31.700 -0.002 0.000 0.828 474 V N 4.606 124.547 119.914 0.046 0.000 2.427 474 V HA 0.300 4.418 4.120 -0.003 0.000 0.268 474 V C 0.904 177.046 176.094 0.081 0.000 1.046 474 V CA 0.366 62.733 62.300 0.111 0.000 0.970 474 V CB 0.062 32.011 31.823 0.210 0.000 1.001 474 V HN 0.726 nan 8.190 nan 0.000 0.476 475 T N 1.354 115.961 114.554 0.087 0.000 2.887 475 T HA 0.469 4.817 4.350 -0.003 0.000 0.292 475 T C 0.715 175.474 174.700 0.097 0.000 1.087 475 T CA -0.955 61.178 62.100 0.056 0.000 1.009 475 T CB 1.962 70.853 68.868 0.040 0.000 1.203 475 T HN 0.376 nan 8.240 nan 0.000 0.518 476 K N 0.232 120.672 120.400 0.067 0.000 2.063 476 K HA -0.051 4.267 4.320 -0.003 0.000 0.208 476 K C 2.516 179.225 176.600 0.181 0.000 1.048 476 K CA 1.445 57.804 56.287 0.120 0.000 0.928 476 K CB -0.597 31.943 32.500 0.066 0.000 0.713 476 K HN 0.673 nan 8.250 nan 0.000 0.442 477 A N 1.412 124.298 122.820 0.110 0.000 1.902 477 A HA -0.160 4.159 4.320 -0.003 0.000 0.217 477 A C 2.128 179.766 177.584 0.089 0.000 1.181 477 A CA 1.168 53.258 52.037 0.088 0.000 0.623 477 A CB -0.535 18.497 19.000 0.053 0.000 0.818 477 A HN 0.226 nan 8.150 nan 0.000 0.443 478 L N -1.384 119.900 121.223 0.101 0.000 2.017 478 L HA -0.113 4.226 4.340 -0.003 0.000 0.208 478 L C 2.249 179.188 176.870 0.114 0.000 1.073 478 L CA 2.357 57.254 54.840 0.095 0.000 0.745 478 L CB -0.698 41.424 42.059 0.105 0.000 0.894 478 L HN 0.477 nan 8.230 nan 0.000 0.432 479 F N 0.329 120.310 119.950 0.051 0.000 2.095 479 F HA -0.241 4.284 4.527 -0.003 0.000 0.298 479 F C 2.522 178.351 175.800 0.049 0.000 1.104 479 F CA 1.771 59.804 58.000 0.055 0.000 1.232 479 F CB -0.322 38.709 39.000 0.053 0.000 0.987 479 F HN -0.012 nan 8.300 nan 0.000 0.475 480 R N -0.053 120.403 120.500 -0.073 0.000 2.081 480 R HA -0.211 4.127 4.340 -0.003 0.000 0.235 480 R C 2.390 178.584 176.300 -0.177 0.000 1.131 480 R CA 1.723 57.721 56.100 -0.170 0.000 0.960 480 R CB -0.703 29.625 30.300 0.047 0.000 0.856 480 R HN 0.498 nan 8.270 nan 0.000 0.436 481 Q N 0.660 120.406 119.800 -0.090 0.000 2.050 481 Q HA -0.168 4.170 4.340 -0.003 0.000 0.202 481 Q C 2.104 178.044 176.000 -0.101 0.000 0.980 481 Q CA 1.630 57.393 55.803 -0.066 0.000 0.840 481 Q CB 0.040 28.765 28.738 -0.022 0.000 0.898 481 Q HN 0.318 nan 8.270 nan 0.000 0.424 482 M N -0.061 119.463 119.600 -0.126 0.000 2.159 482 M HA -0.168 4.310 4.480 -0.003 0.000 0.263 482 M C 2.182 178.371 176.300 -0.184 0.000 1.063 482 M CA 0.817 56.047 55.300 -0.118 0.000 1.110 482 M CB -0.250 32.310 32.600 -0.067 0.000 1.374 482 M HN 0.311 nan 8.290 nan 0.000 0.411 483 L N 0.686 121.686 121.223 -0.372 0.000 1.989 483 L HA -0.081 4.258 4.340 -0.003 0.000 0.211 483 L C 2.336 179.118 176.870 -0.146 0.000 1.071 483 L CA 2.320 56.953 54.840 -0.346 0.000 0.749 483 L CB -1.337 40.367 42.059 -0.591 0.000 0.890 483 L HN 0.257 nan 8.230 nan 0.000 0.431 484 G N -1.319 107.408 108.800 -0.122 0.000 2.440 484 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.218 484 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.218 484 G C 1.442 176.316 174.900 -0.044 0.000 1.154 484 G CA 0.909 45.978 45.100 -0.052 0.000 0.767 484 G HN 0.562 nan 8.290 nan 0.000 0.552 485 E N 0.156 120.323 120.200 -0.056 0.000 2.072 485 E HA -0.081 4.268 4.350 -0.003 0.000 0.191 485 E C 2.470 179.042 176.600 -0.046 0.000 0.985 485 E CA 0.935 57.307 56.400 -0.047 0.000 0.801 485 E CB 0.003 29.679 29.700 -0.040 0.000 0.750 485 E HN 0.270 nan 8.360 nan 0.000 0.452 486 E N 0.142 120.318 120.200 -0.040 0.000 2.208 486 E HA -0.094 4.254 4.350 -0.003 0.000 0.193 486 E C 1.921 178.510 176.600 -0.018 0.000 0.988 486 E CA 0.609 56.998 56.400 -0.018 0.000 0.828 486 E CB -0.029 29.674 29.700 0.006 0.000 0.763 486 E HN 0.278 nan 8.360 nan 0.000 0.478 487 M N 0.594 120.189 119.600 -0.008 0.000 2.159 487 M HA -0.116 4.363 4.480 -0.003 0.000 0.263 487 M C 1.868 178.066 176.300 -0.170 0.000 1.063 487 M CA 1.343 56.655 55.300 0.019 0.000 1.110 487 M CB -0.731 31.942 32.600 0.121 0.000 1.374 487 M HN 0.017 nan 8.290 nan 0.000 0.411 488 K N -0.419 119.886 120.400 -0.159 0.000 2.097 488 K HA -0.049 4.269 4.320 -0.003 0.000 0.205 488 K C 2.054 178.512 176.600 -0.237 0.000 1.050 488 K CA 0.935 57.081 56.287 -0.233 0.000 0.938 488 K CB -0.169 32.250 32.500 -0.136 0.000 0.718 488 K HN 0.137 nan 8.250 nan 0.000 0.442 489 V N 1.880 121.707 119.914 -0.146 0.000 2.295 489 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 489 V C 2.178 178.198 176.094 -0.124 0.000 1.049 489 V CA 1.618 63.857 62.300 -0.102 0.000 1.024 489 V CB -0.395 31.405 31.823 -0.037 0.000 0.648 489 V HN 0.258 nan 8.190 nan 0.000 0.447 490 I N 0.567 121.054 120.570 -0.139 0.000 2.163 490 I HA -0.287 3.882 4.170 -0.003 0.000 0.243 490 I C 2.693 178.597 176.117 -0.355 0.000 1.085 490 I CA 1.614 62.819 61.300 -0.158 0.000 1.347 490 I CB -0.628 37.301 38.000 -0.118 0.000 1.044 490 I HN 0.299 nan 8.210 nan 0.000 0.408 491 A N 0.786 123.146 122.820 -0.766 0.000 1.908 491 A HA -0.262 4.056 4.320 -0.003 0.000 0.218 491 A C 2.511 179.838 177.584 -0.427 0.000 1.181 491 A CA 2.470 53.877 52.037 -1.050 0.000 0.627 491 A CB -0.930 17.193 19.000 -1.461 0.000 0.818 491 A HN 0.553 nan 8.150 nan 0.000 0.445 492 S N -0.204 115.320 115.700 -0.294 0.000 2.383 492 S HA -0.175 4.293 4.470 -0.003 0.000 0.227 492 S C 1.680 176.228 174.600 -0.087 0.000 1.026 492 S CA 1.388 59.495 58.200 -0.154 0.000 0.981 492 S CB -0.469 62.661 63.200 -0.116 0.000 0.818 492 S HN 0.677 nan 8.310 nan 0.000 0.472 493 E N 1.130 121.289 120.200 -0.069 0.000 2.072 493 E HA 0.049 4.398 4.350 -0.003 0.000 0.191 493 E C 2.004 178.611 176.600 0.011 0.000 0.985 493 E CA 1.238 57.641 56.400 0.004 0.000 0.801 493 E CB -0.241 29.501 29.700 0.069 0.000 0.750 493 E HN 0.524 nan 8.360 nan 0.000 0.452 494 L N -0.472 120.743 121.223 -0.013 0.000 2.375 494 L HA 0.181 4.520 4.340 -0.003 0.000 0.215 494 L C 1.030 177.925 176.870 0.041 0.000 1.108 494 L CA 0.280 55.141 54.840 0.035 0.000 0.830 494 L CB -0.185 41.916 42.059 0.070 0.000 0.959 494 L HN 0.175 nan 8.230 nan 0.000 0.457 495 G N -0.450 108.351 108.800 0.002 0.000 2.699 495 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.686 495 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.686 495 G C 0.389 175.320 174.900 0.052 0.000 1.301 495 G CA -0.072 45.037 45.100 0.014 0.000 0.816 495 G HN 0.146 nan 8.290 nan 0.000 0.595 496 E N -0.603 119.625 120.200 0.047 0.000 2.077 496 E HA 0.078 4.426 4.350 -0.003 0.000 0.193 496 E C 2.706 179.383 176.600 0.128 0.000 0.989 496 E CA 2.882 59.333 56.400 0.085 0.000 0.800 496 E CB -1.194 28.538 29.700 0.053 0.000 0.746 496 E HN 2.071 nan 8.360 nan 0.000 0.452 497 E N 0.627 120.885 120.200 0.096 0.000 2.031 497 E HA -0.170 4.179 4.350 -0.003 0.000 0.193 497 E C 2.167 178.838 176.600 0.118 0.000 0.994 497 E CA 1.781 58.236 56.400 0.091 0.000 0.800 497 E CB -0.585 29.154 29.700 0.067 0.000 0.752 497 E HN 0.458 nan 8.360 nan 0.000 0.447 498 R N -0.661 119.920 120.500 0.136 0.000 2.081 498 R HA 0.019 4.358 4.340 -0.003 0.000 0.235 498 R C 2.032 178.490 176.300 0.263 0.000 1.131 498 R CA 1.769 57.972 56.100 0.172 0.000 0.960 498 R CB -0.989 29.411 30.300 0.166 0.000 0.856 498 R HN 0.489 nan 8.270 nan 0.000 0.436 499 F N 0.746 120.752 119.950 0.092 0.000 2.128 499 F HA -0.107 4.418 4.527 -0.003 0.000 0.295 499 F C 2.395 178.300 175.800 0.174 0.000 1.100 499 F CA 1.907 59.950 58.000 0.071 0.000 1.260 499 F CB -0.580 38.344 39.000 -0.125 0.000 1.009 499 F HN 0.207 nan 8.300 nan 0.000 0.476 500 S N -0.116 115.710 115.700 0.211 0.000 2.383 500 S HA -0.189 4.279 4.470 -0.003 0.000 0.227 500 S C 2.002 176.627 174.600 0.043 0.000 1.026 500 S CA 1.225 59.490 58.200 0.109 0.000 0.981 500 S CB -1.261 62.019 63.200 0.134 0.000 0.818 500 S HN 0.539 nan 8.310 nan 0.000 0.472 501 Q N 1.462 121.299 119.800 0.062 0.000 2.432 501 Q HA 0.434 4.773 4.340 -0.003 0.000 0.205 501 Q C 1.294 177.296 176.000 0.002 0.000 0.945 501 Q CA 0.830 56.652 55.803 0.032 0.000 0.924 501 Q CB -1.217 27.546 28.738 0.041 0.000 1.016 501 Q HN 0.820 nan 8.270 nan 0.000 0.503 502 G N -0.075 108.736 108.800 0.019 0.000 2.588 502 G HA2 0.374 4.332 3.960 -0.003 0.000 0.278 502 G HA3 0.374 4.332 3.960 -0.003 0.000 0.278 502 G C 0.196 174.978 174.900 -0.196 0.000 1.307 502 G CA -0.534 44.512 45.100 -0.090 0.000 1.016 502 G HN 0.424 nan 8.290 nan 0.000 0.503 503 R N -0.190 120.072 120.500 -0.398 0.000 3.039 503 R HA 0.213 4.551 4.340 -0.003 0.000 0.336 503 R C 0.546 176.634 176.300 -0.354 0.000 1.258 503 R CA -0.269 55.652 56.100 -0.298 0.000 1.125 503 R CB 0.017 30.179 30.300 -0.230 0.000 1.427 503 R HN 0.413 nan 8.270 nan 0.000 0.588 504 F N 0.949 120.752 119.950 -0.244 0.000 2.259 504 F HA -0.098 4.428 4.527 -0.003 0.000 0.298 504 F C 1.842 177.561 175.800 -0.134 0.000 1.088 504 F CA 1.043 58.899 58.000 -0.241 0.000 1.358 504 F CB 0.087 38.752 39.000 -0.558 0.000 1.040 504 F HN 0.043 nan 8.300 nan 0.000 0.505 505 D N 0.362 120.771 120.400 0.016 0.000 2.104 505 D HA -0.176 4.463 4.640 -0.003 0.000 0.194 505 D C 1.821 178.142 176.300 0.035 0.000 0.994 505 D CA 1.568 55.591 54.000 0.037 0.000 0.830 505 D CB -0.453 40.357 40.800 0.017 0.000 0.959 505 D HN 0.224 nan 8.370 nan 0.000 0.452 506 D N 0.259 120.660 120.400 0.001 0.000 2.144 506 D HA -0.055 4.584 4.640 -0.003 0.000 0.200 506 D C 1.982 178.295 176.300 0.021 0.000 0.978 506 D CA 0.993 54.998 54.000 0.008 0.000 0.833 506 D CB -0.136 40.659 40.800 -0.009 0.000 0.961 506 D HN 0.133 nan 8.370 nan 0.000 0.470 507 A N 1.241 124.063 122.820 0.003 0.000 1.898 507 A HA -0.011 4.308 4.320 -0.003 0.000 0.216 507 A C 2.340 179.977 177.584 0.088 0.000 1.181 507 A CA 1.980 54.034 52.037 0.028 0.000 0.620 507 A CB -0.613 18.380 19.000 -0.011 0.000 0.819 507 A HN 0.225 nan 8.150 nan 0.000 0.442 508 A N -0.159 122.731 122.820 0.116 0.000 1.933 508 A HA -0.159 4.160 4.320 -0.003 0.000 0.218 508 A C 2.240 179.898 177.584 0.122 0.000 1.175 508 A CA 1.547 53.664 52.037 0.133 0.000 0.628 508 A CB -0.446 18.633 19.000 0.132 0.000 0.814 508 A HN 0.553 nan 8.150 nan 0.000 0.444 509 R N -1.242 119.315 120.500 0.094 0.000 2.073 509 R HA -0.099 4.239 4.340 -0.003 0.000 0.234 509 R C 2.118 178.470 176.300 0.087 0.000 1.134 509 R CA 1.427 57.580 56.100 0.087 0.000 0.952 509 R CB -0.556 29.782 30.300 0.064 0.000 0.850 509 R HN 0.473 nan 8.270 nan 0.000 0.433 510 L N 0.647 121.912 121.223 0.070 0.000 2.046 510 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 510 L C 2.297 179.205 176.870 0.062 0.000 1.077 510 L CA 1.667 56.539 54.840 0.052 0.000 0.747 510 L CB -0.420 41.657 42.059 0.031 0.000 0.896 510 L HN 0.116 nan 8.230 nan 0.000 0.432 511 M N -0.210 119.449 119.600 0.098 0.000 2.080 511 M HA -0.245 4.234 4.480 -0.003 0.000 0.260 511 M C 2.233 178.646 176.300 0.189 0.000 1.068 511 M CA 2.147 57.531 55.300 0.139 0.000 1.109 511 M CB -0.557 32.167 32.600 0.206 0.000 1.342 511 M HN 0.461 nan 8.290 nan 0.000 0.405 512 E N -0.863 119.493 120.200 0.260 0.000 2.077 512 E HA -0.288 4.060 4.350 -0.003 0.000 0.193 512 E C 2.107 178.786 176.600 0.130 0.000 0.989 512 E CA 1.560 58.151 56.400 0.319 0.000 0.800 512 E CB -0.277 29.606 29.700 0.304 0.000 0.746 512 E HN 0.763 nan 8.360 nan 0.000 0.452 513 Q N 0.679 120.534 119.800 0.092 0.000 2.061 513 Q HA -0.190 4.149 4.340 -0.003 0.000 0.204 513 Q C 2.409 178.422 176.000 0.022 0.000 0.984 513 Q CA 2.285 58.120 55.803 0.053 0.000 0.846 513 Q CB -0.332 28.433 28.738 0.045 0.000 0.902 513 Q HN 0.612 nan 8.270 nan 0.000 0.421 514 I N -2.687 117.883 120.570 -0.000 0.000 2.761 514 I HA -0.034 4.135 4.170 -0.003 0.000 0.261 514 I C 1.331 177.417 176.117 -0.051 0.000 1.198 514 I CA 1.166 62.444 61.300 -0.038 0.000 1.482 514 I CB -0.119 37.845 38.000 -0.060 0.000 1.100 514 I HN -0.000 nan 8.210 nan 0.000 0.445 515 T N 0.641 115.133 114.554 -0.104 0.000 3.031 515 T HA -0.011 4.338 4.350 -0.003 0.000 0.254 515 T C 1.795 176.406 174.700 -0.148 0.000 1.060 515 T CA 1.564 63.532 62.100 -0.220 0.000 1.135 515 T CB -0.107 68.348 68.868 -0.688 0.000 0.896 515 T HN 0.606 nan 8.240 nan 0.000 0.472 516 T N -0.365 114.115 114.554 -0.123 0.000 3.086 516 T HA 0.239 4.587 4.350 -0.003 0.000 0.250 516 T C 0.972 175.706 174.700 0.057 0.000 1.074 516 T CA -0.258 61.816 62.100 -0.043 0.000 0.988 516 T CB -0.063 68.814 68.868 0.015 0.000 0.988 516 T HN 0.146 nan 8.240 nan 0.000 0.530 517 S N 0.961 116.729 115.700 0.114 0.000 2.560 517 S HA 0.072 4.541 4.470 -0.003 0.000 0.284 517 S C 0.913 175.662 174.600 0.247 0.000 1.327 517 S CA -0.433 57.850 58.200 0.139 0.000 1.055 517 S CB 0.286 63.544 63.200 0.097 0.000 0.868 517 S HN 0.288 nan 8.310 nan 0.000 0.506 518 D N 1.793 122.299 120.400 0.176 0.000 2.097 518 D HA -0.070 4.568 4.640 -0.003 0.000 0.195 518 D C 0.929 177.449 176.300 0.367 0.000 0.989 518 D CA 1.157 55.281 54.000 0.207 0.000 0.827 518 D CB -0.228 40.640 40.800 0.114 0.000 0.966 518 D HN 0.889 nan 8.370 nan 0.000 0.456 519 E N 0.728 121.061 120.200 0.221 0.000 2.366 519 E HA 0.140 4.488 4.350 -0.003 0.000 0.266 519 E C -0.406 176.158 176.600 -0.061 0.000 1.051 519 E CA -0.685 55.780 56.400 0.107 0.000 0.884 519 E CB 1.217 30.916 29.700 -0.002 0.000 1.006 519 E HN -0.064 nan 8.360 nan 0.000 0.417 520 L N 5.057 125.981 121.223 -0.499 0.000 2.295 520 L HA 0.255 4.593 4.340 -0.003 0.000 0.288 520 L C -0.186 176.339 176.870 -0.575 0.000 1.079 520 L CA -0.387 53.804 54.840 -1.080 0.000 0.830 520 L CB 0.195 41.203 42.059 -1.751 0.000 1.200 520 L HN 0.594 nan 8.230 nan 0.000 0.438 521 I N 0.684 121.009 120.570 -0.408 0.000 2.696 521 I HA 0.211 4.380 4.170 -0.003 0.000 0.284 521 I C 0.414 176.339 176.117 -0.319 0.000 1.129 521 I CA -0.182 60.960 61.300 -0.264 0.000 1.410 521 I CB 0.631 38.544 38.000 -0.146 0.000 1.399 521 I HN 0.493 nan 8.210 nan 0.000 0.579 522 D N 4.097 124.308 120.400 -0.315 0.000 2.117 522 D HA 0.030 4.669 4.640 -0.003 0.000 0.198 522 D C -0.270 175.525 176.300 -0.843 0.000 0.982 522 D CA 1.998 55.630 54.000 -0.614 0.000 0.828 522 D CB -0.072 40.422 40.800 -0.510 0.000 0.967 522 D HN 0.485 nan 8.370 nan 0.000 0.464 523 F N -0.632 119.308 119.950 -0.017 0.000 2.588 523 F HA 0.152 4.677 4.527 -0.003 0.000 0.314 523 F C 0.637 176.419 175.800 -0.031 0.000 1.134 523 F CA -1.065 56.955 58.000 0.034 0.000 0.961 523 F CB 1.377 40.391 39.000 0.023 0.000 1.239 523 F HN -0.344 nan 8.300 nan 0.000 0.448 524 L N -0.238 121.020 121.223 0.059 0.000 2.291 524 L HA 0.034 4.373 4.340 -0.003 0.000 0.214 524 L C 1.826 178.616 176.870 -0.133 0.000 1.120 524 L CA 2.004 56.799 54.840 -0.075 0.000 0.799 524 L CB -1.793 40.164 42.059 -0.170 0.000 0.925 524 L HN 0.713 nan 8.230 nan 0.000 0.446 525 T N -2.584 111.920 114.554 -0.084 0.000 2.962 525 T HA -0.034 4.315 4.350 -0.003 0.000 0.270 525 T C 1.792 176.529 174.700 0.061 0.000 1.088 525 T CA 1.345 63.357 62.100 -0.146 0.000 1.127 525 T CB -0.677 68.208 68.868 0.029 0.000 0.883 525 T HN 0.438 nan 8.240 nan 0.000 0.493 526 L N 1.370 122.673 121.223 0.133 0.000 2.007 526 L HA 0.055 4.393 4.340 -0.003 0.000 0.205 526 L C 0.093 177.061 176.870 0.163 0.000 1.073 526 L CA 1.113 56.059 54.840 0.176 0.000 0.744 526 L CB -1.495 40.677 42.059 0.189 0.000 0.898 526 L HN 0.204 nan 8.230 nan 0.000 0.435 527 P HA -0.121 nan 4.420 nan 0.000 0.218 527 P C 1.590 178.948 177.300 0.096 0.000 1.149 527 P CA 1.810 64.956 63.100 0.077 0.000 0.817 527 P CB -0.187 31.533 31.700 0.034 0.000 0.785 528 G N -0.594 108.230 108.800 0.040 0.000 2.440 528 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.218 528 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.218 528 G C 1.580 176.755 174.900 0.459 0.000 1.154 528 G CA 0.447 45.588 45.100 0.069 0.000 0.767 528 G HN 0.165 nan 8.290 nan 0.000 0.552 529 Y N 1.766 122.262 120.300 0.327 0.000 2.315 529 Y HA -0.049 4.499 4.550 -0.003 0.000 0.288 529 Y C 2.830 178.848 175.900 0.197 0.000 1.154 529 Y CA 0.962 59.279 58.100 0.362 0.000 1.229 529 Y CB -0.203 38.413 38.460 0.260 0.000 0.980 529 Y HN 0.140 nan 8.280 nan 0.000 0.540 530 R N -0.434 120.163 120.500 0.161 0.000 2.193 530 R HA -0.121 4.218 4.340 -0.003 0.000 0.229 530 R C 1.856 178.174 176.300 0.029 0.000 1.110 530 R CA 1.356 57.471 56.100 0.024 0.000 0.988 530 R CB -0.348 29.978 30.300 0.043 0.000 0.871 530 R HN 0.370 nan 8.270 nan 0.000 0.458 531 L N 0.718 122.009 121.223 0.113 0.000 2.558 531 L HA 0.107 4.445 4.340 -0.003 0.000 0.225 531 L C 0.571 177.485 176.870 0.074 0.000 1.128 531 L CA 0.074 54.972 54.840 0.098 0.000 0.868 531 L CB -0.030 42.115 42.059 0.143 0.000 1.006 531 L HN 0.055 nan 8.230 nan 0.000 0.454 532 L N -0.215 121.047 121.223 0.066 0.000 2.357 532 L HA 0.494 4.832 4.340 -0.003 0.000 0.273 532 L C 0.846 177.708 176.870 -0.014 0.000 1.080 532 L CA -0.657 54.197 54.840 0.023 0.000 0.803 532 L CB 1.121 43.214 42.059 0.057 0.000 1.174 532 L HN -0.029 nan 8.230 nan 0.000 0.443 533 A N 0.000 122.836 122.820 0.027 0.000 2.254 533 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 533 A CA 0.000 52.067 52.037 0.050 0.000 0.836 533 A CB 0.000 19.029 19.000 0.049 0.000 0.831 533 A HN 0.000 nan 8.150 nan 0.000 0.486