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 1oyl_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG ALSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.287 177.300 -0.021 0.000 1.155 10 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 10 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 11 Q N 0.106 119.894 119.800 -0.019 0.000 2.046 11 Q HA -0.001 4.343 4.340 0.005 0.000 0.200 11 Q C -0.003 175.981 176.000 -0.026 0.000 0.975 11 Q CA 1.534 57.325 55.803 -0.021 0.000 0.836 11 Q CB -0.098 28.630 28.738 -0.017 0.000 0.896 11 Q HN 0.474 nan 8.270 nan 0.000 0.428 12 D N 0.012 120.396 120.400 -0.028 0.000 2.390 12 D HA -0.031 4.612 4.640 0.005 0.000 0.249 12 D C 0.972 177.243 176.300 -0.048 0.000 1.144 12 D CA -0.046 53.933 54.000 -0.035 0.000 0.880 12 D CB 1.098 41.880 40.800 -0.029 0.000 1.182 12 D HN 0.088 nan 8.370 nan 0.000 0.451 13 L N 3.591 124.779 121.223 -0.059 0.000 2.043 13 L HA -0.263 4.081 4.340 0.005 0.000 0.212 13 L C 2.151 178.949 176.870 -0.119 0.000 1.075 13 L CA 2.097 56.887 54.840 -0.084 0.000 0.752 13 L CB -0.833 41.175 42.059 -0.086 0.000 0.891 13 L HN 0.503 nan 8.230 nan 0.000 0.432 14 S N -1.635 114.009 115.700 -0.094 0.000 2.370 14 S HA -0.199 4.274 4.470 0.005 0.000 0.226 14 S C 1.895 176.459 174.600 -0.060 0.000 1.033 14 S CA 1.256 59.408 58.200 -0.081 0.000 1.011 14 S CB -0.658 62.539 63.200 -0.005 0.000 0.852 14 S HN 0.557 nan 8.310 nan 0.000 0.457 15 E N 1.598 121.775 120.200 -0.038 0.000 2.158 15 E HA 0.151 4.504 4.350 0.005 0.000 0.191 15 E C 2.403 178.982 176.600 -0.036 0.000 0.982 15 E CA 0.974 57.363 56.400 -0.019 0.000 0.823 15 E CB -0.543 29.149 29.700 -0.013 0.000 0.766 15 E HN 0.650 nan 8.360 nan 0.000 0.468 16 A N 0.988 123.773 122.820 -0.058 0.000 1.930 16 A HA -0.113 4.211 4.320 0.005 0.000 0.217 16 A C 2.330 179.868 177.584 -0.077 0.000 1.175 16 A CA 0.871 52.873 52.037 -0.058 0.000 0.627 16 A CB -0.572 18.392 19.000 -0.059 0.000 0.815 16 A HN 0.171 nan 8.150 nan 0.000 0.443 17 L N -0.635 120.499 121.223 -0.148 0.000 2.056 17 L HA -0.177 4.167 4.340 0.005 0.000 0.207 17 L C 2.657 179.502 176.870 -0.042 0.000 1.078 17 L CA 1.861 56.573 54.840 -0.214 0.000 0.749 17 L CB -0.378 41.268 42.059 -0.689 0.000 0.901 17 L HN 0.454 nan 8.230 nan 0.000 0.433 18 K N 0.467 120.881 120.400 0.022 0.000 2.026 18 K HA -0.264 4.059 4.320 0.005 0.000 0.208 18 K C 2.052 178.674 176.600 0.037 0.000 1.048 18 K CA 1.878 58.242 56.287 0.127 0.000 0.929 18 K CB -0.003 32.569 32.500 0.119 0.000 0.713 18 K HN 0.263 nan 8.250 nan 0.000 0.439 19 E N -0.168 120.034 120.200 0.004 0.000 2.072 19 E HA -0.156 4.197 4.350 0.005 0.000 0.191 19 E C 1.729 178.314 176.600 -0.024 0.000 0.985 19 E CA 1.031 57.423 56.400 -0.014 0.000 0.801 19 E CB -0.112 29.579 29.700 -0.016 0.000 0.750 19 E HN 0.424 nan 8.360 nan 0.000 0.452 20 A N 0.245 123.051 122.820 -0.024 0.000 1.969 20 A HA -0.134 4.189 4.320 0.005 0.000 0.218 20 A C 2.269 179.823 177.584 -0.050 0.000 1.169 20 A CA 1.888 53.908 52.037 -0.029 0.000 0.635 20 A CB -0.669 18.317 19.000 -0.023 0.000 0.810 20 A HN 0.451 nan 8.150 nan 0.000 0.445 21 T N -3.421 111.096 114.554 -0.063 0.000 3.122 21 T HA 0.200 4.553 4.350 0.005 0.000 0.250 21 T C 1.414 175.952 174.700 -0.269 0.000 1.067 21 T CA 0.607 62.577 62.100 -0.217 0.000 0.966 21 T CB 0.130 68.854 68.868 -0.239 0.000 1.002 21 T HN 0.452 nan 8.240 nan 0.000 0.542 22 K N 1.567 121.891 120.400 -0.127 0.000 2.063 22 K HA -0.196 4.128 4.320 0.005 0.000 0.208 22 K C 2.280 178.838 176.600 -0.070 0.000 1.048 22 K CA 1.631 57.861 56.287 -0.096 0.000 0.928 22 K CB -0.109 32.355 32.500 -0.059 0.000 0.713 22 K HN 0.582 nan 8.250 nan 0.000 0.442 23 E N 0.378 120.534 120.200 -0.074 0.000 2.007 23 E HA -0.181 4.172 4.350 0.005 0.000 0.194 23 E C 1.901 178.470 176.600 -0.050 0.000 0.999 23 E CA 2.032 58.405 56.400 -0.044 0.000 0.811 23 E CB -0.088 29.590 29.700 -0.038 0.000 0.762 23 E HN 0.243 nan 8.360 nan 0.000 0.450 24 V N -0.403 119.438 119.914 -0.122 0.000 2.720 24 V HA -0.208 3.916 4.120 0.005 0.000 0.256 24 V C 2.567 178.591 176.094 -0.116 0.000 1.082 24 V CA 2.195 64.428 62.300 -0.112 0.000 1.101 24 V CB -0.996 30.747 31.823 -0.134 0.000 0.693 24 V HN 0.385 nan 8.190 nan 0.000 0.479 25 H N 1.404 120.252 119.070 -0.371 0.000 2.357 25 H HA -0.105 4.454 4.556 0.005 0.000 0.301 25 H C 2.238 177.599 175.328 0.056 0.000 1.082 25 H CA 2.287 58.246 56.048 -0.148 0.000 1.342 25 H CB -0.304 29.351 29.762 -0.179 0.000 1.389 25 H HN 0.497 nan 8.280 nan 0.000 0.511 26 T N 1.145 115.817 114.554 0.198 0.000 2.788 26 T HA -0.139 4.214 4.350 0.005 0.000 0.268 26 T C 2.088 176.854 174.700 0.110 0.000 1.044 26 T CA 1.431 63.629 62.100 0.163 0.000 1.139 26 T CB -0.097 68.830 68.868 0.098 0.000 0.867 26 T HN 0.480 nan 8.240 nan 0.000 0.454 27 Q N 0.517 120.371 119.800 0.091 0.000 2.124 27 Q HA 0.021 4.364 4.340 0.005 0.000 0.202 27 Q C 2.712 178.797 176.000 0.143 0.000 0.977 27 Q CA 1.316 57.178 55.803 0.098 0.000 0.850 27 Q CB -0.284 28.505 28.738 0.084 0.000 0.901 27 Q HN 0.556 nan 8.270 nan 0.000 0.429 28 A N 1.401 124.325 122.820 0.174 0.000 1.898 28 A HA -0.223 4.100 4.320 0.005 0.000 0.216 28 A C 1.815 179.492 177.584 0.155 0.000 1.181 28 A CA 1.437 53.636 52.037 0.270 0.000 0.620 28 A CB -0.367 18.834 19.000 0.335 0.000 0.819 28 A HN 0.331 nan 8.150 nan 0.000 0.442 29 E N 0.048 120.293 120.200 0.075 0.000 2.153 29 E HA -0.170 4.184 4.350 0.005 0.000 0.194 29 E C 1.380 178.012 176.600 0.052 0.000 0.988 29 E CA 1.296 57.728 56.400 0.054 0.000 0.811 29 E CB -0.316 29.442 29.700 0.096 0.000 0.746 29 E HN 0.751 nan 8.360 nan 0.000 0.466 30 N N 0.629 119.374 118.700 0.074 0.000 2.467 30 N HA 0.075 4.818 4.740 0.005 0.000 0.184 30 N C 0.078 175.632 175.510 0.074 0.000 1.106 30 N CA -0.395 52.694 53.050 0.065 0.000 0.892 30 N CB 0.266 38.794 38.487 0.067 0.000 0.969 30 N HN 0.005 nan 8.380 nan 0.000 0.454 31 A N 1.436 124.316 122.820 0.100 0.000 2.546 31 A HA -0.074 4.249 4.320 0.005 0.000 0.243 31 A C 1.270 178.911 177.584 0.095 0.000 1.063 31 A CA -0.038 52.081 52.037 0.137 0.000 0.757 31 A CB 0.192 19.338 19.000 0.243 0.000 0.991 31 A HN 0.332 nan 8.150 nan 0.000 0.503 32 E N 1.865 122.134 120.200 0.115 0.000 2.086 32 E HA -0.275 4.078 4.350 0.005 0.000 0.205 32 E C 1.354 178.010 176.600 0.093 0.000 1.027 32 E CA 2.181 58.638 56.400 0.095 0.000 0.830 32 E CB -0.201 29.564 29.700 0.110 0.000 0.751 32 E HN 0.856 nan 8.360 nan 0.000 0.456 33 F N 0.230 120.182 119.950 0.003 0.000 2.102 33 F HA -0.207 4.323 4.527 0.005 0.000 0.298 33 F C 2.288 178.040 175.800 -0.080 0.000 1.105 33 F CA 1.400 59.385 58.000 -0.024 0.000 1.239 33 F CB -0.105 38.890 39.000 -0.008 0.000 0.991 33 F HN 0.072 nan 8.300 nan 0.000 0.474 34 M N 0.060 119.632 119.600 -0.047 0.000 2.117 34 M HA -0.177 4.307 4.480 0.005 0.000 0.262 34 M C 2.373 178.634 176.300 -0.066 0.000 1.065 34 M CA 1.525 56.736 55.300 -0.147 0.000 1.114 34 M CB -1.146 31.240 32.600 -0.357 0.000 1.361 34 M HN 0.192 nan 8.290 nan 0.000 0.408 35 R N 0.099 120.569 120.500 -0.050 0.000 2.148 35 R HA -0.089 4.254 4.340 0.005 0.000 0.227 35 R C 1.573 177.838 176.300 -0.057 0.000 1.103 35 R CA 1.440 57.520 56.100 -0.035 0.000 0.983 35 R CB -0.061 30.236 30.300 -0.006 0.000 0.874 35 R HN 0.520 nan 8.270 nan 0.000 0.451 36 N N -0.905 117.740 118.700 -0.092 0.000 2.290 36 N HA -0.097 4.646 4.740 0.005 0.000 0.179 36 N C 1.222 176.671 175.510 -0.101 0.000 1.016 36 N CA 0.490 53.475 53.050 -0.109 0.000 0.871 36 N CB -0.046 38.353 38.487 -0.146 0.000 0.987 36 N HN 0.096 nan 8.380 nan 0.000 0.431 37 F N 2.339 122.083 119.950 -0.342 0.000 2.259 37 F HA -0.013 4.517 4.527 0.005 0.000 0.298 37 F C 2.365 178.086 175.800 -0.131 0.000 1.088 37 F CA 1.213 59.046 58.000 -0.278 0.000 1.358 37 F CB -0.267 38.534 39.000 -0.331 0.000 1.040 37 F HN -0.037 nan 8.300 nan 0.000 0.505 38 Q N 0.197 119.860 119.800 -0.228 0.000 2.311 38 Q HA -0.121 4.222 4.340 0.005 0.000 0.203 38 Q C 1.566 177.445 176.000 -0.201 0.000 0.954 38 Q CA 0.992 56.631 55.803 -0.274 0.000 0.885 38 Q CB 0.017 28.677 28.738 -0.130 0.000 0.963 38 Q HN 0.391 nan 8.270 nan 0.000 0.471 39 K N -1.210 119.105 120.400 -0.142 0.000 2.444 39 K HA 0.110 4.433 4.320 0.005 0.000 0.193 39 K C 0.712 177.249 176.600 -0.105 0.000 1.024 39 K CA 0.515 56.741 56.287 -0.101 0.000 1.077 39 K CB 0.633 33.093 32.500 -0.067 0.000 0.833 39 K HN 0.343 nan 8.250 nan 0.000 0.517 40 G N 1.734 110.449 108.800 -0.141 0.000 2.141 40 G HA2 -0.273 3.690 3.960 0.005 0.000 0.231 40 G HA3 -0.273 3.690 3.960 0.005 0.000 0.231 40 G C -0.188 174.682 174.900 -0.050 0.000 0.984 40 G CA -0.295 44.739 45.100 -0.111 0.000 0.660 40 G HN 0.366 nan 8.290 nan 0.000 0.525 41 Q N 0.125 119.901 119.800 -0.041 0.000 2.901 41 Q HA 0.573 4.916 4.340 0.005 0.000 0.265 41 Q C -0.495 175.497 176.000 -0.014 0.000 1.263 41 Q CA -0.202 55.586 55.803 -0.025 0.000 1.088 41 Q CB 1.886 30.601 28.738 -0.040 0.000 1.339 41 Q HN 0.348 nan 8.270 nan 0.000 0.546 42 V N 0.995 120.934 119.914 0.043 0.000 2.709 42 V HA 0.556 4.680 4.120 0.005 0.000 0.308 42 V C -0.216 175.912 176.094 0.057 0.000 1.062 42 V CA -0.391 61.944 62.300 0.058 0.000 0.901 42 V CB 2.356 34.333 31.823 0.257 0.000 1.003 42 V HN 0.671 nan 8.190 nan 0.000 0.425 43 T N 3.111 117.697 114.554 0.054 0.000 2.912 43 T HA 0.479 4.833 4.350 0.005 0.000 0.280 43 T C 1.039 175.786 174.700 0.077 0.000 0.989 43 T CA -0.536 61.599 62.100 0.060 0.000 0.995 43 T CB 1.338 70.239 68.868 0.055 0.000 1.077 43 T HN 0.677 nan 8.240 nan 0.000 0.531 44 R N 0.193 120.741 120.500 0.080 0.000 2.092 44 R HA -0.065 4.278 4.340 0.005 0.000 0.231 44 R C 1.720 178.043 176.300 0.039 0.000 1.119 44 R CA 1.563 57.721 56.100 0.097 0.000 0.970 44 R CB -0.304 30.113 30.300 0.195 0.000 0.864 44 R HN 0.679 nan 8.270 nan 0.000 0.440 45 D N -0.228 120.199 120.400 0.045 0.000 2.144 45 D HA -0.098 4.545 4.640 0.005 0.000 0.199 45 D C 1.892 178.216 176.300 0.041 0.000 0.984 45 D CA 1.521 55.536 54.000 0.025 0.000 0.834 45 D CB -0.367 40.455 40.800 0.037 0.000 0.955 45 D HN 0.374 nan 8.370 nan 0.000 0.465 46 G N 0.039 108.896 108.800 0.095 0.000 2.402 46 G HA2 -0.242 3.721 3.960 0.005 0.000 0.216 46 G HA3 -0.242 3.721 3.960 0.005 0.000 0.216 46 G C 1.463 176.434 174.900 0.119 0.000 1.162 46 G CA 0.017 45.227 45.100 0.182 0.000 0.777 46 G HN 0.180 nan 8.290 nan 0.000 0.539 47 F N 1.504 121.372 119.950 -0.136 0.000 2.134 47 F HA 0.071 4.601 4.527 0.005 0.000 0.299 47 F C 2.679 178.230 175.800 -0.414 0.000 1.097 47 F CA 1.508 59.320 58.000 -0.314 0.000 1.264 47 F CB -0.019 38.716 39.000 -0.442 0.000 1.001 47 F HN 0.020 nan 8.300 nan 0.000 0.479 48 K N 0.101 120.311 120.400 -0.317 0.000 2.032 48 K HA -0.200 4.123 4.320 0.005 0.000 0.209 48 K C 2.146 178.696 176.600 -0.083 0.000 1.048 48 K CA 1.792 57.905 56.287 -0.290 0.000 0.927 48 K CB -0.530 31.815 32.500 -0.258 0.000 0.712 48 K HN 0.326 nan 8.250 nan 0.000 0.441 49 L N 0.626 121.814 121.223 -0.057 0.000 2.083 49 L HA -0.213 4.131 4.340 0.005 0.000 0.209 49 L C 2.328 179.110 176.870 -0.147 0.000 1.083 49 L CA 0.940 55.759 54.840 -0.034 0.000 0.752 49 L CB -0.343 41.688 42.059 -0.046 0.000 0.899 49 L HN 0.040 nan 8.230 nan 0.000 0.433 50 V N -0.584 119.165 119.914 -0.276 0.000 2.295 50 V HA -0.319 3.804 4.120 0.005 0.000 0.246 50 V C 2.559 178.419 176.094 -0.390 0.000 1.049 50 V CA 1.590 63.679 62.300 -0.351 0.000 1.024 50 V CB -0.387 31.152 31.823 -0.473 0.000 0.648 50 V HN 0.367 nan 8.190 nan 0.000 0.447 51 M N -0.147 119.139 119.600 -0.523 0.000 2.117 51 M HA -0.125 4.358 4.480 0.005 0.000 0.262 51 M C 2.406 178.563 176.300 -0.239 0.000 1.065 51 M CA 2.203 57.231 55.300 -0.454 0.000 1.114 51 M CB -1.577 30.744 32.600 -0.463 0.000 1.361 51 M HN 0.412 nan 8.290 nan 0.000 0.408 52 A N -0.181 122.566 122.820 -0.121 0.000 1.902 52 A HA -0.120 4.203 4.320 0.005 0.000 0.217 52 A C 2.520 180.106 177.584 0.004 0.000 1.181 52 A CA 2.132 54.124 52.037 -0.073 0.000 0.623 52 A CB -0.822 18.179 19.000 0.002 0.000 0.818 52 A HN 0.484 nan 8.150 nan 0.000 0.443 53 S N -0.008 115.690 115.700 -0.003 0.000 2.359 53 S HA -0.132 4.341 4.470 0.005 0.000 0.224 53 S C 1.844 176.402 174.600 -0.070 0.000 1.035 53 S CA 1.564 59.775 58.200 0.019 0.000 1.018 53 S CB -0.517 62.638 63.200 -0.075 0.000 0.876 53 S HN 0.510 nan 8.310 nan 0.000 0.448 54 L N -0.106 121.016 121.223 -0.168 0.000 2.042 54 L HA -0.168 4.175 4.340 0.005 0.000 0.210 54 L C 2.372 179.202 176.870 -0.067 0.000 1.076 54 L CA 1.717 56.446 54.840 -0.185 0.000 0.749 54 L CB -0.665 41.100 42.059 -0.491 0.000 0.893 54 L HN 0.349 nan 8.230 nan 0.000 0.432 55 Y N 0.629 120.791 120.300 -0.230 0.000 2.097 55 Y HA -0.338 4.215 4.550 0.004 0.000 0.282 55 Y C 2.629 178.442 175.900 -0.144 0.000 1.152 55 Y CA 2.038 60.016 58.100 -0.203 0.000 1.136 55 Y CB -0.569 37.707 38.460 -0.306 0.000 0.975 55 Y HN 0.199 nan 8.280 nan 0.000 0.498 56 H N -0.528 118.467 119.070 -0.126 0.000 2.353 56 H HA -0.152 4.407 4.556 0.006 0.000 0.300 56 H C 2.303 177.450 175.328 -0.301 0.000 1.090 56 H CA 2.020 57.936 56.048 -0.220 0.000 1.327 56 H CB -0.218 29.562 29.762 0.029 0.000 1.383 56 H HN 0.356 nan 8.280 nan 0.000 0.508 57 I N -0.341 120.086 120.570 -0.239 0.000 2.202 57 I HA -0.295 3.879 4.170 0.005 0.000 0.242 57 I C 1.594 177.398 176.117 -0.522 0.000 1.091 57 I CA 1.300 62.273 61.300 -0.545 0.000 1.368 57 I CB -0.255 37.236 38.000 -0.848 0.000 1.058 57 I HN 0.251 nan 8.210 nan 0.000 0.410 58 Y N 0.064 120.182 120.300 -0.303 0.000 2.293 58 Y HA -0.156 4.397 4.550 0.006 0.000 0.291 58 Y C 2.482 178.272 175.900 -0.183 0.000 1.137 58 Y CA 0.967 58.950 58.100 -0.195 0.000 1.202 58 Y CB -0.605 37.797 38.460 -0.098 0.000 0.990 58 Y HN -0.091 nan 8.280 nan 0.000 0.537 59 V N -0.412 119.394 119.914 -0.179 0.000 2.295 59 V HA -0.347 3.776 4.120 0.005 0.000 0.246 59 V C 2.469 178.490 176.094 -0.122 0.000 1.049 59 V CA 1.827 64.007 62.300 -0.200 0.000 1.024 59 V CB -1.248 30.316 31.823 -0.432 0.000 0.648 59 V HN 0.457 nan 8.190 nan 0.000 0.447 60 A N -0.261 122.437 122.820 -0.203 0.000 1.873 60 A HA -0.184 4.139 4.320 0.005 0.000 0.215 60 A C 2.153 179.560 177.584 -0.296 0.000 1.186 60 A CA 2.063 53.906 52.037 -0.323 0.000 0.616 60 A CB -0.624 18.054 19.000 -0.537 0.000 0.823 60 A HN 0.451 nan 8.150 nan 0.000 0.442 61 L N 0.226 121.291 121.223 -0.263 0.000 2.012 61 L HA -0.161 4.182 4.340 0.005 0.000 0.210 61 L C 2.076 178.936 176.870 -0.017 0.000 1.073 61 L CA 2.587 57.325 54.840 -0.169 0.000 0.748 61 L CB -0.752 41.187 42.059 -0.201 0.000 0.891 61 L HN 0.528 nan 8.230 nan 0.000 0.431 62 E N -0.802 119.441 120.200 0.072 0.000 2.274 62 E HA -0.185 4.168 4.350 0.005 0.000 0.194 62 E C 2.022 178.674 176.600 0.087 0.000 0.996 62 E CA 0.922 57.414 56.400 0.154 0.000 0.840 62 E CB -0.027 29.812 29.700 0.232 0.000 0.772 62 E HN 0.621 nan 8.360 nan 0.000 0.491 63 E N 0.626 120.854 120.200 0.046 0.000 2.072 63 E HA -0.170 4.183 4.350 0.005 0.000 0.191 63 E C 1.871 178.489 176.600 0.030 0.000 0.985 63 E CA 0.738 57.173 56.400 0.058 0.000 0.801 63 E CB 0.175 29.943 29.700 0.114 0.000 0.750 63 E HN 0.152 nan 8.360 nan 0.000 0.452 64 E N 0.461 120.658 120.200 -0.006 0.000 2.152 64 E HA -0.105 4.249 4.350 0.005 0.000 0.192 64 E C 2.095 178.608 176.600 -0.145 0.000 0.983 64 E CA 0.509 56.878 56.400 -0.052 0.000 0.818 64 E CB -0.050 29.602 29.700 -0.080 0.000 0.758 64 E HN 0.360 nan 8.360 nan 0.000 0.467 65 I N 1.208 121.685 120.570 -0.156 0.000 2.252 65 I HA -0.211 3.962 4.170 0.005 0.000 0.245 65 I C 2.225 178.252 176.117 -0.150 0.000 1.102 65 I CA 0.918 62.041 61.300 -0.296 0.000 1.385 65 I CB -0.062 37.907 38.000 -0.052 0.000 1.064 65 I HN -0.024 nan 8.210 nan 0.000 0.414 66 E N 0.538 120.726 120.200 -0.020 0.000 2.153 66 E HA -0.231 4.123 4.350 0.005 0.000 0.194 66 E C 2.147 178.698 176.600 -0.082 0.000 0.988 66 E CA 0.876 57.264 56.400 -0.020 0.000 0.811 66 E CB -0.304 29.423 29.700 0.044 0.000 0.746 66 E HN 0.413 nan 8.360 nan 0.000 0.466 67 R N 0.724 121.182 120.500 -0.070 0.000 2.092 67 R HA -0.071 4.273 4.340 0.005 0.000 0.231 67 R C 0.614 176.862 176.300 -0.086 0.000 1.119 67 R CA 1.406 57.468 56.100 -0.063 0.000 0.970 67 R CB 0.038 30.315 30.300 -0.038 0.000 0.864 67 R HN 0.064 nan 8.270 nan 0.000 0.440 68 N N 0.108 118.731 118.700 -0.128 0.000 2.214 68 N HA 0.004 4.747 4.740 0.005 0.000 0.214 68 N C 0.567 176.018 175.510 -0.099 0.000 1.132 68 N CA -0.136 52.852 53.050 -0.102 0.000 0.856 68 N CB 0.761 39.191 38.487 -0.096 0.000 1.020 68 N HN 0.282 nan 8.380 nan 0.000 0.509 69 K N 0.546 120.816 120.400 -0.217 0.000 2.280 69 K HA -0.056 4.267 4.320 0.005 0.000 0.202 69 K C 0.733 177.186 176.600 -0.244 0.000 1.047 69 K CA 1.115 57.174 56.287 -0.380 0.000 0.942 69 K CB 0.152 32.025 32.500 -1.045 0.000 0.739 69 K HN 0.095 nan 8.250 nan 0.000 0.457 70 E N 1.135 121.246 120.200 -0.148 0.000 2.447 70 E HA 0.035 4.388 4.350 0.005 0.000 0.195 70 E C 0.264 176.847 176.600 -0.029 0.000 1.028 70 E CA 0.151 56.501 56.400 -0.083 0.000 0.876 70 E CB 0.395 30.055 29.700 -0.068 0.000 0.885 70 E HN 0.238 nan 8.360 nan 0.000 0.500 71 S N 2.444 118.142 115.700 -0.004 0.000 2.564 71 S HA 0.089 4.562 4.470 0.005 0.000 0.278 71 S C -1.507 173.121 174.600 0.046 0.000 1.333 71 S CA -1.343 56.872 58.200 0.025 0.000 1.048 71 S CB 0.991 64.214 63.200 0.040 0.000 0.900 71 S HN -0.118 nan 8.310 nan 0.000 0.505 72 P HA -0.057 nan 4.420 nan 0.000 0.228 72 P C 1.346 178.669 177.300 0.039 0.000 1.151 72 P CA 0.861 63.975 63.100 0.023 0.000 0.770 72 P CB -0.352 31.355 31.700 0.012 0.000 0.786 73 V N -6.120 113.839 119.914 0.075 0.000 3.217 73 V HA 0.073 4.196 4.120 0.005 0.000 0.264 73 V C 1.646 177.848 176.094 0.179 0.000 1.135 73 V CA 1.090 63.453 62.300 0.104 0.000 1.142 73 V CB -1.334 30.559 31.823 0.116 0.000 0.754 73 V HN -0.046 nan 8.190 nan 0.000 0.484 74 F N -0.282 119.679 119.950 0.019 0.000 2.835 74 F HA 0.623 5.153 4.527 0.005 0.000 0.341 74 F C 2.233 178.053 175.800 0.033 0.000 0.940 74 F CA 0.372 58.399 58.000 0.045 0.000 1.125 74 F CB 0.132 39.171 39.000 0.065 0.000 0.974 74 F HN 0.081 nan 8.300 nan 0.000 0.601 75 A N 1.636 124.518 122.820 0.105 0.000 1.915 75 A HA -0.223 4.100 4.320 0.005 0.000 0.220 75 A C -0.461 177.081 177.584 -0.069 0.000 1.198 75 A CA 2.561 54.617 52.037 0.031 0.000 0.647 75 A CB -2.154 16.847 19.000 0.001 0.000 0.825 75 A HN 0.355 nan 8.150 nan 0.000 0.456 76 P HA -0.079 nan 4.420 nan 0.000 0.221 76 P C 0.980 178.133 177.300 -0.244 0.000 1.145 76 P CA 1.658 64.661 63.100 -0.161 0.000 0.795 76 P CB -0.105 31.519 31.700 -0.127 0.000 0.775 77 V N -6.322 113.367 119.914 -0.376 0.000 3.214 77 V HA 0.243 4.366 4.120 0.005 0.000 0.330 77 V C 0.085 176.085 176.094 -0.156 0.000 1.403 77 V CA -0.776 61.311 62.300 -0.355 0.000 1.143 77 V CB -1.527 29.902 31.823 -0.656 0.000 1.098 77 V HN -0.079 nan 8.190 nan 0.000 0.463 78 Y N 1.942 122.018 120.300 -0.374 0.000 2.486 78 Y HA 0.626 5.179 4.550 0.004 0.000 0.348 78 Y C -0.730 174.939 175.900 -0.385 0.000 1.000 78 Y CA -1.800 56.258 58.100 -0.069 0.000 1.253 78 Y CB 0.531 39.011 38.460 0.033 0.000 1.140 78 Y HN 0.271 nan 8.280 nan 0.000 0.526 79 F N 8.928 128.813 119.950 -0.110 0.000 2.710 79 F HA 0.301 4.831 4.527 0.005 0.000 0.345 79 F C -1.715 173.928 175.800 -0.260 0.000 1.362 79 F CA -1.990 55.932 58.000 -0.129 0.000 1.175 79 F CB 0.830 39.956 39.000 0.210 0.000 1.561 79 F HN 0.379 nan 8.300 nan 0.000 0.593 80 P HA -0.208 nan 4.420 nan 0.000 0.214 80 P C 1.167 178.419 177.300 -0.079 0.000 1.163 80 P CA 1.812 64.753 63.100 -0.265 0.000 0.883 80 P CB 0.546 31.999 31.700 -0.412 0.000 0.788 81 E N 0.239 120.390 120.200 -0.081 0.000 2.106 81 E HA -0.161 4.192 4.350 0.005 0.000 0.192 81 E C 2.005 178.686 176.600 0.134 0.000 0.984 81 E CA 1.192 57.600 56.400 0.014 0.000 0.806 81 E CB -0.508 29.189 29.700 -0.005 0.000 0.750 81 E HN 0.380 nan 8.360 nan 0.000 0.458 82 E N 0.293 120.510 120.200 0.029 0.000 2.107 82 E HA -0.022 4.332 4.350 0.005 0.000 0.191 82 E C 2.093 178.597 176.600 -0.160 0.000 0.982 82 E CA 0.687 56.993 56.400 -0.156 0.000 0.809 82 E CB -0.014 29.425 29.700 -0.434 0.000 0.756 82 E HN 0.193 nan 8.360 nan 0.000 0.459 83 L N 0.318 121.470 121.223 -0.119 0.000 2.537 83 L HA 0.115 4.458 4.340 0.005 0.000 0.224 83 L C 0.677 177.534 176.870 -0.021 0.000 1.065 83 L CA -0.289 54.452 54.840 -0.166 0.000 0.860 83 L CB -0.392 41.234 42.059 -0.722 0.000 1.086 83 L HN 0.274 nan 8.230 nan 0.000 0.482 84 H N 1.502 120.535 119.070 -0.063 0.000 3.195 84 H HA -0.044 4.515 4.556 0.006 0.000 0.302 84 H C 0.122 175.441 175.328 -0.016 0.000 0.950 84 H CA 0.393 56.464 56.048 0.038 0.000 1.398 84 H CB 0.534 30.314 29.762 0.030 0.000 1.377 84 H HN 0.152 nan 8.280 nan 0.000 0.572 85 R N 3.235 123.697 120.500 -0.064 0.000 2.419 85 R HA 0.032 4.375 4.340 0.005 0.000 0.235 85 R C 2.077 178.306 176.300 -0.118 0.000 0.899 85 R CA 0.104 56.037 56.100 -0.278 0.000 1.048 85 R CB 0.016 29.993 30.300 -0.537 0.000 1.182 85 R HN 0.683 nan 8.270 nan 0.000 0.544 86 K N 1.504 121.928 120.400 0.040 0.000 2.020 86 K HA -0.121 4.202 4.320 0.005 0.000 0.212 86 K C 1.887 178.546 176.600 0.098 0.000 1.050 86 K CA 1.832 58.177 56.287 0.096 0.000 0.929 86 K CB -0.041 32.541 32.500 0.137 0.000 0.714 86 K HN 0.067 nan 8.250 nan 0.000 0.443 87 A N 0.929 123.809 122.820 0.099 0.000 1.908 87 A HA -0.154 4.169 4.320 0.005 0.000 0.218 87 A C 2.335 179.911 177.584 -0.014 0.000 1.181 87 A CA 2.109 54.191 52.037 0.076 0.000 0.627 87 A CB -0.893 18.184 19.000 0.128 0.000 0.818 87 A HN 0.541 nan 8.150 nan 0.000 0.445 88 A N -0.512 122.252 122.820 -0.094 0.000 1.933 88 A HA -0.006 4.317 4.320 0.005 0.000 0.218 88 A C 2.155 179.705 177.584 -0.058 0.000 1.175 88 A CA 1.470 53.443 52.037 -0.106 0.000 0.628 88 A CB -0.546 18.333 19.000 -0.201 0.000 0.814 88 A HN 0.472 nan 8.150 nan 0.000 0.444 89 L N -0.776 120.421 121.223 -0.043 0.000 2.141 89 L HA -0.171 4.172 4.340 0.005 0.000 0.209 89 L C 2.538 179.272 176.870 -0.228 0.000 1.094 89 L CA 1.357 56.151 54.840 -0.077 0.000 0.763 89 L CB -0.474 41.572 42.059 -0.021 0.000 0.908 89 L HN 0.468 nan 8.230 nan 0.000 0.437 90 E N -0.534 119.547 120.200 -0.198 0.000 2.051 90 E HA -0.234 4.120 4.350 0.005 0.000 0.192 90 E C 2.275 178.585 176.600 -0.485 0.000 0.991 90 E CA 0.910 57.017 56.400 -0.487 0.000 0.799 90 E CB -0.037 29.642 29.700 -0.036 0.000 0.748 90 E HN 0.419 nan 8.360 nan 0.000 0.449 91 Q N 0.885 120.565 119.800 -0.200 0.000 2.061 91 Q HA -0.198 4.146 4.340 0.005 0.000 0.204 91 Q C 1.831 177.760 176.000 -0.118 0.000 0.984 91 Q CA 1.344 57.072 55.803 -0.125 0.000 0.846 91 Q CB -0.338 28.363 28.738 -0.060 0.000 0.902 91 Q HN 0.326 nan 8.270 nan 0.000 0.421 92 D N 0.431 120.790 120.400 -0.067 0.000 2.117 92 D HA -0.094 4.549 4.640 0.005 0.000 0.197 92 D C 2.159 178.572 176.300 0.189 0.000 0.987 92 D CA 0.683 54.758 54.000 0.124 0.000 0.829 92 D CB -0.211 40.737 40.800 0.247 0.000 0.961 92 D HN 0.192 nan 8.370 nan 0.000 0.460 93 L N 0.651 121.773 121.223 -0.169 0.000 2.131 93 L HA -0.119 4.225 4.340 0.005 0.000 0.210 93 L C 2.462 179.178 176.870 -0.256 0.000 1.092 93 L CA 0.851 55.552 54.840 -0.233 0.000 0.759 93 L CB -0.360 41.175 42.059 -0.874 0.000 0.903 93 L HN -0.023 nan 8.230 nan 0.000 0.435 94 A N -0.261 122.249 122.820 -0.518 0.000 1.972 94 A HA -0.255 4.069 4.320 0.005 0.000 0.219 94 A C 2.110 179.723 177.584 0.048 0.000 1.169 94 A CA 1.415 53.363 52.037 -0.148 0.000 0.635 94 A CB -0.622 18.341 19.000 -0.062 0.000 0.810 94 A HN 0.443 nan 8.150 nan 0.000 0.446 95 F N -1.244 118.636 119.950 -0.117 0.000 2.149 95 F HA -0.027 4.502 4.527 0.005 0.000 0.294 95 F C 1.882 177.552 175.800 -0.216 0.000 1.095 95 F CA 1.248 59.123 58.000 -0.210 0.000 1.276 95 F CB -0.447 38.330 39.000 -0.372 0.000 1.023 95 F HN 0.335 nan 8.300 nan 0.000 0.480 96 W N -1.354 119.932 121.300 -0.024 0.000 2.436 96 W HA -0.129 4.535 4.660 0.005 0.000 0.284 96 W C 1.460 177.829 176.519 -0.250 0.000 1.225 96 W CA 1.093 58.344 57.345 -0.158 0.000 1.271 96 W CB -0.382 29.133 29.460 0.092 0.000 1.114 96 W HN 0.046 nan 8.180 nan 0.000 0.559 97 Y N -0.848 119.542 120.300 0.149 0.000 2.453 97 Y HA 0.425 4.978 4.550 0.005 0.000 0.247 97 Y C 1.266 177.231 175.900 0.108 0.000 1.124 97 Y CA 0.296 58.481 58.100 0.141 0.000 1.243 97 Y CB 0.383 38.971 38.460 0.215 0.000 1.213 97 Y HN -0.094 nan 8.280 nan 0.000 0.523 98 G N 0.533 109.459 108.800 0.210 0.000 2.631 98 G HA2 -0.196 3.768 3.960 0.005 0.000 0.504 98 G HA3 -0.196 3.768 3.960 0.005 0.000 0.504 98 G C -2.193 172.868 174.900 0.269 0.000 1.306 98 G CA -0.638 44.556 45.100 0.156 0.000 0.897 98 G HN -0.028 nan 8.290 nan 0.000 0.520 99 P HA -0.061 nan 4.420 nan 0.000 0.216 99 P C 1.445 178.820 177.300 0.124 0.000 1.150 99 P CA 1.460 64.672 63.100 0.186 0.000 0.843 99 P CB -0.016 31.739 31.700 0.091 0.000 0.787 100 R N -0.596 119.941 120.500 0.063 0.000 2.568 100 R HA 0.076 4.420 4.340 0.005 0.000 0.288 100 R C 1.697 177.926 176.300 -0.119 0.000 1.077 100 R CA -0.246 55.807 56.100 -0.079 0.000 1.102 100 R CB -0.579 29.695 30.300 -0.042 0.000 1.278 100 R HN 0.431 nan 8.270 nan 0.000 0.560 101 W N 0.773 122.057 121.300 -0.025 0.000 2.321 101 W HA -0.275 4.387 4.660 0.003 0.000 0.306 101 W C 1.110 177.500 176.519 -0.214 0.000 1.217 101 W CA 0.966 58.257 57.345 -0.090 0.000 1.257 101 W CB -0.773 28.639 29.460 -0.080 0.000 1.145 101 W HN 0.228 nan 8.180 nan 0.000 0.509 102 Q N 0.999 120.002 119.800 -1.328 0.000 2.226 102 Q HA -0.192 4.151 4.340 0.005 0.000 0.204 102 Q C 2.036 177.746 176.000 -0.484 0.000 0.975 102 Q CA 2.106 57.219 55.803 -1.150 0.000 0.866 102 Q CB -0.086 27.779 28.738 -1.454 0.000 0.915 102 Q HN 0.491 nan 8.270 nan 0.000 0.440 103 E N -0.925 119.058 120.200 -0.360 0.000 2.250 103 E HA -0.088 4.265 4.350 0.005 0.000 0.192 103 E C 1.726 178.266 176.600 -0.101 0.000 0.986 103 E CA 1.051 57.338 56.400 -0.187 0.000 0.849 103 E CB 0.529 30.140 29.700 -0.148 0.000 0.797 103 E HN 0.351 nan 8.360 nan 0.000 0.482 104 V N -0.505 119.358 119.914 -0.086 0.000 3.661 104 V HA 0.199 4.322 4.120 0.005 0.000 0.271 104 V C 0.997 177.069 176.094 -0.036 0.000 1.315 104 V CA -0.433 61.863 62.300 -0.006 0.000 1.072 104 V CB -0.669 31.205 31.823 0.085 0.000 0.830 104 V HN 0.112 nan 8.190 nan 0.000 0.443 105 I N 0.887 121.338 120.570 -0.199 0.000 2.813 105 I HA 0.387 4.560 4.170 0.005 0.000 0.287 105 I C -1.628 174.489 176.117 0.000 0.000 1.196 105 I CA -1.528 59.572 61.300 -0.334 0.000 1.421 105 I CB -0.254 37.481 38.000 -0.441 0.000 1.365 105 I HN 0.062 nan 8.210 nan 0.000 0.591 106 P HA 0.110 nan 4.420 nan 0.000 0.277 106 P C -1.495 175.980 177.300 0.291 0.000 1.240 106 P CA 0.055 63.253 63.100 0.164 0.000 0.798 106 P CB 0.748 32.533 31.700 0.141 0.000 0.979 107 Y N 1.394 121.695 120.300 0.002 0.000 2.535 107 Y HA 0.257 4.811 4.550 0.007 0.000 0.341 107 Y C -0.118 175.711 175.900 -0.118 0.000 1.041 107 Y CA -0.611 57.385 58.100 -0.175 0.000 1.307 107 Y CB 0.337 38.629 38.460 -0.280 0.000 1.095 107 Y HN 0.403 nan 8.280 nan 0.000 0.534 108 T N 2.375 116.776 114.554 -0.256 0.000 2.847 108 T HA 0.371 4.724 4.350 0.005 0.000 0.279 108 T C -1.972 172.492 174.700 -0.393 0.000 0.984 108 T CA -1.919 60.029 62.100 -0.253 0.000 0.988 108 T CB 1.729 70.517 68.868 -0.133 0.000 1.040 108 T HN 0.285 nan 8.240 nan 0.000 0.528 109 P HA -0.068 nan 4.420 nan 0.000 0.216 109 P C 1.617 178.783 177.300 -0.223 0.000 1.153 109 P CA 1.662 64.616 63.100 -0.243 0.000 0.858 109 P CB -0.290 31.320 31.700 -0.150 0.000 0.789 110 A N -1.402 121.311 122.820 -0.178 0.000 1.969 110 A HA -0.156 4.167 4.320 0.005 0.000 0.218 110 A C 2.145 179.653 177.584 -0.127 0.000 1.169 110 A CA 1.579 53.533 52.037 -0.139 0.000 0.635 110 A CB -1.307 17.620 19.000 -0.121 0.000 0.810 110 A HN 0.110 nan 8.150 nan 0.000 0.445 111 M N -1.220 118.270 119.600 -0.182 0.000 2.099 111 M HA -0.196 4.287 4.480 0.005 0.000 0.262 111 M C 2.502 178.703 176.300 -0.164 0.000 1.067 111 M CA 1.940 57.158 55.300 -0.135 0.000 1.124 111 M CB -0.389 32.128 32.600 -0.140 0.000 1.353 111 M HN 0.607 nan 8.290 nan 0.000 0.410 112 Q N 0.616 120.147 119.800 -0.449 0.000 2.124 112 Q HA -0.182 4.161 4.340 0.005 0.000 0.202 112 Q C 2.046 177.992 176.000 -0.090 0.000 0.977 112 Q CA 1.559 57.153 55.803 -0.349 0.000 0.850 112 Q CB 0.065 28.471 28.738 -0.553 0.000 0.901 112 Q HN 0.428 nan 8.270 nan 0.000 0.429 113 R N -0.917 119.526 120.500 -0.096 0.000 2.096 113 R HA -0.169 4.174 4.340 0.005 0.000 0.235 113 R C 2.163 178.470 176.300 0.011 0.000 1.127 113 R CA 1.396 57.468 56.100 -0.047 0.000 0.968 113 R CB -0.281 29.973 30.300 -0.075 0.000 0.861 113 R HN 0.337 nan 8.270 nan 0.000 0.440 114 Y N 0.874 121.098 120.300 -0.128 0.000 2.163 114 Y HA -0.171 4.382 4.550 0.006 0.000 0.288 114 Y C 2.169 177.971 175.900 -0.164 0.000 1.136 114 Y CA 0.814 58.826 58.100 -0.145 0.000 1.147 114 Y CB -0.530 37.830 38.460 -0.166 0.000 0.987 114 Y HN -0.246 nan 8.280 nan 0.000 0.509 115 V N 0.762 120.720 119.914 0.073 0.000 2.287 115 V HA -0.347 3.776 4.120 0.005 0.000 0.248 115 V C 2.472 178.557 176.094 -0.015 0.000 1.053 115 V CA 2.390 64.668 62.300 -0.036 0.000 1.027 115 V CB -0.695 31.189 31.823 0.101 0.000 0.646 115 V HN 0.330 nan 8.190 nan 0.000 0.447 116 K N 0.134 120.572 120.400 0.063 0.000 2.032 116 K HA -0.275 4.049 4.320 0.005 0.000 0.209 116 K C 2.347 178.966 176.600 0.031 0.000 1.048 116 K CA 1.930 58.263 56.287 0.077 0.000 0.927 116 K CB -0.164 32.363 32.500 0.046 0.000 0.712 116 K HN 0.225 nan 8.250 nan 0.000 0.441 117 R N 1.107 121.604 120.500 -0.006 0.000 2.096 117 R HA -0.018 4.325 4.340 0.005 0.000 0.235 117 R C 2.133 178.366 176.300 -0.112 0.000 1.127 117 R CA 1.315 57.395 56.100 -0.033 0.000 0.968 117 R CB -0.632 29.648 30.300 -0.033 0.000 0.861 117 R HN 0.301 nan 8.270 nan 0.000 0.440 118 L N -0.475 120.624 121.223 -0.206 0.000 2.017 118 L HA -0.222 4.121 4.340 0.005 0.000 0.208 118 L C 2.388 179.116 176.870 -0.237 0.000 1.073 118 L CA 1.493 56.124 54.840 -0.349 0.000 0.745 118 L CB -0.618 41.178 42.059 -0.439 0.000 0.894 118 L HN 0.361 nan 8.230 nan 0.000 0.432 119 H N -0.161 118.863 119.070 -0.077 0.000 2.423 119 H HA -0.106 4.453 4.556 0.005 0.000 0.297 119 H C 2.167 177.472 175.328 -0.037 0.000 1.075 119 H CA 1.169 57.185 56.048 -0.054 0.000 1.342 119 H CB 0.030 29.768 29.762 -0.039 0.000 1.395 119 H HN 0.463 nan 8.280 nan 0.000 0.530 120 E N 0.189 120.436 120.200 0.079 0.000 2.051 120 E HA -0.106 4.248 4.350 0.005 0.000 0.192 120 E C 2.421 179.043 176.600 0.037 0.000 0.991 120 E CA 1.038 57.467 56.400 0.048 0.000 0.799 120 E CB 0.102 29.823 29.700 0.034 0.000 0.748 120 E HN 0.107 nan 8.360 nan 0.000 0.449 121 V N 0.867 120.794 119.914 0.022 0.000 2.261 121 V HA -0.219 3.904 4.120 0.005 0.000 0.246 121 V C 2.393 178.507 176.094 0.033 0.000 1.047 121 V CA 2.105 64.429 62.300 0.041 0.000 1.015 121 V CB -1.041 30.817 31.823 0.059 0.000 0.642 121 V HN 0.438 nan 8.190 nan 0.000 0.446 122 G N -0.506 108.299 108.800 0.008 0.000 2.450 122 G HA2 -0.240 3.723 3.960 0.005 0.000 0.220 122 G HA3 -0.240 3.723 3.960 0.005 0.000 0.220 122 G C 1.764 176.674 174.900 0.016 0.000 1.130 122 G CA 0.827 45.927 45.100 0.001 0.000 0.760 122 G HN 0.487 nan 8.290 nan 0.000 0.557 123 R N -0.632 119.887 120.500 0.031 0.000 2.156 123 R HA 0.094 4.437 4.340 0.005 0.000 0.207 123 R C 2.681 178.992 176.300 0.018 0.000 1.040 123 R CA 1.461 57.574 56.100 0.021 0.000 1.013 123 R CB -0.036 30.276 30.300 0.021 0.000 0.931 123 R HN 0.474 nan 8.270 nan 0.000 0.465 124 T N -1.764 112.805 114.554 0.025 0.000 2.969 124 T HA 0.061 4.414 4.350 0.005 0.000 0.250 124 T C 0.528 175.245 174.700 0.029 0.000 1.021 124 T CA -0.154 61.960 62.100 0.023 0.000 1.003 124 T CB 0.391 69.273 68.868 0.022 0.000 1.040 124 T HN 0.322 nan 8.240 nan 0.000 0.492 125 E N 1.151 121.374 120.200 0.039 0.000 3.832 125 E HA 0.246 4.600 4.350 0.005 0.000 0.250 125 E C -2.371 174.267 176.600 0.064 0.000 1.215 125 E CA -1.685 54.744 56.400 0.048 0.000 1.179 125 E CB 1.145 30.876 29.700 0.051 0.000 1.270 125 E HN 0.187 nan 8.360 nan 0.000 0.405 126 P HA -0.245 nan 4.420 nan 0.000 0.223 126 P C 1.126 178.494 177.300 0.115 0.000 1.144 126 P CA 1.175 64.315 63.100 0.067 0.000 0.783 126 P CB 0.210 31.934 31.700 0.040 0.000 0.771 127 E N 0.563 120.823 120.200 0.100 0.000 2.409 127 E HA -0.113 4.240 4.350 0.005 0.000 0.198 127 E C 1.646 178.324 176.600 0.129 0.000 1.024 127 E CA 0.744 57.210 56.400 0.110 0.000 0.861 127 E CB -0.904 28.839 29.700 0.072 0.000 0.788 127 E HN 0.372 nan 8.360 nan 0.000 0.521 128 L N 0.145 121.451 121.223 0.139 0.000 2.640 128 L HA 0.118 4.462 4.340 0.005 0.000 0.230 128 L C 2.072 179.084 176.870 0.238 0.000 1.123 128 L CA -0.261 54.672 54.840 0.155 0.000 0.900 128 L CB -0.084 42.056 42.059 0.136 0.000 1.146 128 L HN 0.047 nan 8.230 nan 0.000 0.484 129 L N 0.137 121.519 121.223 0.265 0.000 2.079 129 L HA -0.180 4.163 4.340 0.005 0.000 0.210 129 L C 2.432 179.595 176.870 0.489 0.000 1.081 129 L CA 1.501 56.535 54.840 0.324 0.000 0.752 129 L CB -0.417 41.729 42.059 0.145 0.000 0.896 129 L HN 0.071 nan 8.230 nan 0.000 0.433 130 V N -0.408 119.813 119.914 0.511 0.000 2.546 130 V HA -0.317 3.806 4.120 0.005 0.000 0.254 130 V C 2.525 178.837 176.094 0.362 0.000 1.076 130 V CA 1.826 64.394 62.300 0.446 0.000 1.087 130 V CB -0.545 31.396 31.823 0.196 0.000 0.674 130 V HN 0.571 nan 8.190 nan 0.000 0.470 131 A N -1.469 121.498 122.820 0.244 0.000 1.930 131 A HA -0.206 4.117 4.320 0.005 0.000 0.217 131 A C 2.079 179.745 177.584 0.136 0.000 1.175 131 A CA 1.714 53.839 52.037 0.146 0.000 0.627 131 A CB -0.756 18.238 19.000 -0.011 0.000 0.815 131 A HN 0.756 nan 8.150 nan 0.000 0.443 132 H N -0.798 118.421 119.070 0.249 0.000 2.403 132 H HA 0.113 4.672 4.556 0.006 0.000 0.298 132 H C 2.538 177.969 175.328 0.172 0.000 1.059 132 H CA 1.177 57.328 56.048 0.171 0.000 1.363 132 H CB -0.236 29.595 29.762 0.115 0.000 1.410 132 H HN 0.529 nan 8.280 nan 0.000 0.528 133 A N 0.953 124.047 122.820 0.457 0.000 1.898 133 A HA -0.209 4.114 4.320 0.005 0.000 0.216 133 A C 2.276 180.169 177.584 0.516 0.000 1.181 133 A CA 1.386 53.759 52.037 0.559 0.000 0.620 133 A CB -0.969 18.604 19.000 0.954 0.000 0.819 133 A HN 0.476 nan 8.150 nan 0.000 0.442 134 Y N 1.344 121.887 120.300 0.406 0.000 2.070 134 Y HA -0.219 4.334 4.550 0.005 0.000 0.280 134 Y C 2.547 178.580 175.900 0.221 0.000 1.148 134 Y CA 2.546 60.863 58.100 0.362 0.000 1.125 134 Y CB -0.955 37.676 38.460 0.285 0.000 0.975 134 Y HN 0.273 nan 8.280 nan 0.000 0.492 135 T N 1.659 116.199 114.554 -0.025 0.000 2.684 135 T HA -0.170 4.183 4.350 0.005 0.000 0.267 135 T C 1.940 176.507 174.700 -0.222 0.000 1.036 135 T CA 1.799 63.753 62.100 -0.243 0.000 1.148 135 T CB -0.183 68.578 68.868 -0.177 0.000 0.863 135 T HN 0.327 nan 8.240 nan 0.000 0.436 136 R N -0.237 120.174 120.500 -0.148 0.000 2.052 136 R HA 0.020 4.363 4.340 0.005 0.000 0.226 136 R C 2.399 178.666 176.300 -0.054 0.000 1.145 136 R CA 1.239 57.238 56.100 -0.168 0.000 0.952 136 R CB -0.706 29.338 30.300 -0.426 0.000 0.847 136 R HN 0.434 nan 8.270 nan 0.000 0.431 137 Y N 1.314 121.693 120.300 0.133 0.000 2.133 137 Y HA -0.068 4.486 4.550 0.006 0.000 0.287 137 Y C 2.436 178.252 175.900 -0.140 0.000 1.134 137 Y CA 0.816 58.932 58.100 0.026 0.000 1.133 137 Y CB -0.770 37.671 38.460 -0.031 0.000 0.987 137 Y HN -0.048 nan 8.280 nan 0.000 0.502 138 L N -0.941 120.267 121.223 -0.025 0.000 2.141 138 L HA -0.125 4.218 4.340 0.005 0.000 0.209 138 L C 2.547 179.373 176.870 -0.072 0.000 1.094 138 L CA 1.235 56.020 54.840 -0.092 0.000 0.763 138 L CB -1.119 40.879 42.059 -0.102 0.000 0.908 138 L HN 0.360 nan 8.230 nan 0.000 0.437 139 G N -0.246 108.506 108.800 -0.079 0.000 2.418 139 G HA2 -0.232 3.732 3.960 0.005 0.000 0.217 139 G HA3 -0.232 3.732 3.960 0.005 0.000 0.217 139 G C 1.756 176.714 174.900 0.097 0.000 1.158 139 G CA 0.746 45.859 45.100 0.023 0.000 0.771 139 G HN 0.455 nan 8.290 nan 0.000 0.545 140 A N 0.259 123.147 122.820 0.114 0.000 2.015 140 A HA 0.209 4.532 4.320 0.005 0.000 0.219 140 A C 2.182 179.819 177.584 0.089 0.000 1.163 140 A CA 0.799 52.941 52.037 0.174 0.000 0.646 140 A CB -0.243 18.927 19.000 0.283 0.000 0.806 140 A HN 0.353 nan 8.150 nan 0.000 0.448 141 L N -0.169 121.014 121.223 -0.067 0.000 2.612 141 L HA 0.112 4.455 4.340 0.005 0.000 0.230 141 L C 0.075 176.930 176.870 -0.025 0.000 1.140 141 L CA 0.043 54.794 54.840 -0.148 0.000 0.896 141 L CB 0.257 42.145 42.059 -0.285 0.000 1.065 141 L HN 0.131 nan 8.230 nan 0.000 0.447 142 S N 0.362 116.086 115.700 0.039 0.000 2.060 142 S HA 0.531 5.004 4.470 0.005 0.000 0.156 142 S C 0.736 175.402 174.600 0.109 0.000 1.690 142 S CA 0.090 58.330 58.200 0.067 0.000 1.238 142 S CB 1.099 64.343 63.200 0.073 0.000 1.150 142 S HN 0.449 nan 8.310 nan 0.000 0.437 143 G N 0.987 109.849 108.800 0.103 0.000 2.175 143 G HA2 -0.170 3.794 3.960 0.005 0.000 0.182 143 G HA3 -0.170 3.794 3.960 0.005 0.000 0.182 143 G C 0.864 175.858 174.900 0.157 0.000 1.003 143 G CA -0.032 45.138 45.100 0.117 0.000 0.666 143 G HN 0.738 nan 8.290 nan 0.000 0.506 144 G N -0.097 108.817 108.800 0.189 0.000 2.422 144 G HA2 -0.005 3.959 3.960 0.005 0.000 0.218 144 G HA3 -0.005 3.959 3.960 0.005 0.000 0.218 144 G C 1.547 176.606 174.900 0.265 0.000 1.140 144 G CA 1.620 46.899 45.100 0.298 0.000 0.775 144 G HN 0.458 nan 8.290 nan 0.000 0.545 145 Q N 0.226 120.121 119.800 0.158 0.000 2.167 145 Q HA -0.004 4.339 4.340 0.005 0.000 0.202 145 Q C 2.894 178.916 176.000 0.037 0.000 0.970 145 Q CA 0.710 56.570 55.803 0.095 0.000 0.855 145 Q CB -0.402 28.375 28.738 0.065 0.000 0.911 145 Q HN 0.432 nan 8.270 nan 0.000 0.438 146 V N 1.068 121.005 119.914 0.038 0.000 2.358 146 V HA -0.211 3.912 4.120 0.005 0.000 0.246 146 V C 2.374 178.431 176.094 -0.061 0.000 1.047 146 V CA 1.236 63.530 62.300 -0.010 0.000 1.035 146 V CB -0.514 31.311 31.823 0.003 0.000 0.658 146 V HN 0.252 nan 8.190 nan 0.000 0.452 147 L N -0.137 121.072 121.223 -0.023 0.000 2.093 147 L HA -0.170 4.173 4.340 0.005 0.000 0.208 147 L C 2.597 179.327 176.870 -0.233 0.000 1.085 147 L CA 1.643 56.418 54.840 -0.109 0.000 0.755 147 L CB -0.555 41.594 42.059 0.150 0.000 0.904 147 L HN 0.333 nan 8.230 nan 0.000 0.435 148 K N 0.840 121.101 120.400 -0.232 0.000 2.009 148 K HA -0.226 4.097 4.320 0.005 0.000 0.210 148 K C 2.103 178.554 176.600 -0.248 0.000 1.049 148 K CA 1.586 57.631 56.287 -0.402 0.000 0.929 148 K CB 0.038 32.440 32.500 -0.164 0.000 0.714 148 K HN 0.209 nan 8.250 nan 0.000 0.440 149 K N 0.444 120.754 120.400 -0.150 0.000 2.057 149 K HA -0.114 4.209 4.320 0.005 0.000 0.207 149 K C 2.196 178.709 176.600 -0.146 0.000 1.049 149 K CA 1.654 57.868 56.287 -0.121 0.000 0.931 149 K CB -0.191 32.259 32.500 -0.083 0.000 0.714 149 K HN 0.226 nan 8.250 nan 0.000 0.440 150 I N 1.075 121.534 120.570 -0.185 0.000 2.226 150 I HA -0.284 3.889 4.170 0.005 0.000 0.245 150 I C 2.563 178.555 176.117 -0.209 0.000 1.100 150 I CA 1.102 62.271 61.300 -0.219 0.000 1.374 150 I CB -0.443 37.355 38.000 -0.336 0.000 1.057 150 I HN 0.155 nan 8.210 nan 0.000 0.413 151 A N 0.322 123.007 122.820 -0.225 0.000 1.877 151 A HA -0.260 4.063 4.320 0.005 0.000 0.216 151 A C 2.268 179.738 177.584 -0.189 0.000 1.186 151 A CA 1.586 53.518 52.037 -0.175 0.000 0.620 151 A CB -0.676 18.190 19.000 -0.224 0.000 0.822 151 A HN 0.464 nan 8.150 nan 0.000 0.443 152 Q N -0.632 119.066 119.800 -0.171 0.000 2.096 152 Q HA -0.238 4.105 4.340 0.005 0.000 0.204 152 Q C 2.221 178.167 176.000 -0.091 0.000 0.982 152 Q CA 1.928 57.659 55.803 -0.121 0.000 0.850 152 Q CB -0.233 28.442 28.738 -0.104 0.000 0.901 152 Q HN 0.776 nan 8.270 nan 0.000 0.422 153 K N 0.361 120.706 120.400 -0.091 0.000 2.057 153 K HA -0.088 4.235 4.320 0.005 0.000 0.206 153 K C 1.980 178.545 176.600 -0.058 0.000 1.050 153 K CA 1.134 57.379 56.287 -0.069 0.000 0.935 153 K CB -0.091 32.366 32.500 -0.072 0.000 0.715 153 K HN 0.143 nan 8.250 nan 0.000 0.439 154 A N 1.013 123.793 122.820 -0.066 0.000 1.970 154 A HA 0.031 4.354 4.320 0.005 0.000 0.216 154 A C 2.013 179.580 177.584 -0.028 0.000 1.170 154 A CA 0.776 52.788 52.037 -0.041 0.000 0.645 154 A CB -0.296 18.688 19.000 -0.027 0.000 0.816 154 A HN 0.304 nan 8.150 nan 0.000 0.447 155 L N -1.243 119.950 121.223 -0.050 0.000 2.209 155 L HA -0.007 4.336 4.340 0.005 0.000 0.207 155 L C -0.147 176.740 176.870 0.028 0.000 1.094 155 L CA 0.317 55.154 54.840 -0.006 0.000 0.790 155 L CB -0.519 41.522 42.059 -0.031 0.000 0.932 155 L HN 0.241 nan 8.230 nan 0.000 0.447 156 D N 1.383 121.781 120.400 -0.004 0.000 2.735 156 D HA -0.164 4.479 4.640 0.005 0.000 0.235 156 D C -0.055 176.253 176.300 0.013 0.000 1.175 156 D CA 0.694 54.692 54.000 -0.002 0.000 0.683 156 D CB -1.314 39.487 40.800 0.002 0.000 1.008 156 D HN 0.167 nan 8.370 nan 0.000 0.416 157 L N 0.276 121.502 121.223 0.006 0.000 2.482 157 L HA 0.225 4.568 4.340 0.005 0.000 0.273 157 L C -0.682 176.184 176.870 -0.007 0.000 1.228 157 L CA -1.149 53.697 54.840 0.009 0.000 0.827 157 L CB -0.287 41.734 42.059 -0.064 0.000 1.099 157 L HN 0.043 nan 8.230 nan 0.000 0.494 158 P HA 0.061 nan 4.420 nan 0.000 0.274 158 P C -0.453 176.827 177.300 -0.033 0.000 1.256 158 P CA -0.534 62.570 63.100 0.008 0.000 0.795 158 P CB 0.691 32.419 31.700 0.046 0.000 1.038 159 S N -1.492 114.190 115.700 -0.031 0.000 3.324 159 S HA 0.097 4.570 4.470 0.005 0.000 0.229 159 S C 0.835 175.403 174.600 -0.053 0.000 1.417 159 S CA -0.194 57.977 58.200 -0.049 0.000 1.211 159 S CB -1.430 61.748 63.200 -0.035 0.000 1.157 159 S HN 0.455 nan 8.310 nan 0.000 0.491 160 S N -0.163 115.494 115.700 -0.073 0.000 2.557 160 S HA 0.473 4.946 4.470 0.005 0.000 0.223 160 S C 1.390 175.918 174.600 -0.120 0.000 0.969 160 S CA -0.068 58.093 58.200 -0.064 0.000 0.927 160 S CB -0.418 62.784 63.200 0.003 0.000 0.806 160 S HN 1.453 nan 8.310 nan 0.000 0.489 161 G N 0.985 109.691 108.800 -0.158 0.000 2.249 161 G HA2 -0.233 3.730 3.960 0.005 0.000 0.273 161 G HA3 -0.233 3.730 3.960 0.005 0.000 0.273 161 G C -0.298 174.468 174.900 -0.222 0.000 1.036 161 G CA 0.535 45.539 45.100 -0.161 0.000 0.824 161 G HN 0.661 nan 8.290 nan 0.000 0.504 162 E N -2.611 117.341 120.200 -0.413 0.000 2.449 162 E HA 0.625 4.978 4.350 0.005 0.000 0.278 162 E C 0.855 176.893 176.600 -0.936 0.000 0.992 162 E CA -0.633 55.462 56.400 -0.509 0.000 0.807 162 E CB 1.457 30.912 29.700 -0.408 0.000 1.350 162 E HN 1.204 nan 8.360 nan 0.000 0.462 163 G N 0.101 108.555 108.800 -0.577 0.000 2.259 163 G HA2 -0.224 3.739 3.960 0.005 0.000 0.217 163 G HA3 -0.224 3.739 3.960 0.005 0.000 0.217 163 G C 0.384 175.481 174.900 0.328 0.000 1.001 163 G CA 0.038 44.922 45.100 -0.360 0.000 0.627 163 G HN 0.339 nan 8.290 nan 0.000 0.501 164 L N 0.617 121.956 121.223 0.194 0.000 3.267 164 L HA 0.542 4.885 4.340 0.005 0.000 0.289 164 L C 2.304 179.376 176.870 0.338 0.000 1.260 164 L CA 0.455 55.560 54.840 0.441 0.000 1.034 164 L CB 0.550 42.795 42.059 0.310 0.000 1.413 164 L HN 0.263 nan 8.230 nan 0.000 0.594 165 A N 0.583 123.497 122.820 0.156 0.000 1.978 165 A HA -0.259 4.064 4.320 0.005 0.000 0.220 165 A C 1.976 179.532 177.584 -0.046 0.000 1.170 165 A CA 1.461 53.515 52.037 0.028 0.000 0.636 165 A CB -0.533 18.448 19.000 -0.032 0.000 0.810 165 A HN 0.504 nan 8.150 nan 0.000 0.448 166 F N -0.099 119.760 119.950 -0.152 0.000 2.192 166 F HA -0.190 4.340 4.527 0.005 0.000 0.301 166 F C 1.362 176.818 175.800 -0.573 0.000 1.079 166 F CA 1.419 59.161 58.000 -0.429 0.000 1.303 166 F CB -0.375 38.330 39.000 -0.491 0.000 1.024 166 F HN 0.206 nan 8.300 nan 0.000 0.494 167 F N 0.032 119.834 119.950 -0.247 0.000 2.811 167 F HA 0.127 4.658 4.527 0.006 0.000 0.301 167 F C 0.673 176.324 175.800 -0.248 0.000 1.151 167 F CA 0.416 58.264 58.000 -0.253 0.000 1.412 167 F CB -0.504 38.528 39.000 0.052 0.000 1.113 167 F HN -0.283 nan 8.300 nan 0.000 0.579 168 T N 0.067 114.476 114.554 -0.241 0.000 2.812 168 T HA 0.365 4.718 4.350 0.005 0.000 0.282 168 T C -0.838 173.632 174.700 -0.384 0.000 0.990 168 T CA -0.328 61.674 62.100 -0.163 0.000 0.960 168 T CB 0.831 69.657 68.868 -0.070 0.000 0.948 168 T HN -0.234 nan 8.240 nan 0.000 0.438 169 F N 5.209 125.041 119.950 -0.197 0.000 2.329 169 F HA 0.297 4.827 4.527 0.006 0.000 0.362 169 F C -1.069 174.623 175.800 -0.180 0.000 1.113 169 F CA -2.319 55.537 58.000 -0.240 0.000 1.212 169 F CB 1.191 40.016 39.000 -0.292 0.000 1.509 169 F HN 0.407 nan 8.300 nan 0.000 0.546 170 P HA -0.165 nan 4.420 nan 0.000 0.220 170 P C 0.183 177.472 177.300 -0.019 0.000 1.148 170 P CA 1.399 64.480 63.100 -0.032 0.000 0.803 170 P CB 0.226 31.897 31.700 -0.049 0.000 0.782 171 N N -0.542 118.145 118.700 -0.021 0.000 2.314 171 N HA 0.190 4.933 4.740 0.005 0.000 0.200 171 N C 0.158 175.622 175.510 -0.076 0.000 1.135 171 N CA -0.123 52.911 53.050 -0.026 0.000 0.835 171 N CB 0.007 38.495 38.487 0.002 0.000 0.989 171 N HN 0.203 nan 8.380 nan 0.000 0.478 172 I N 0.582 121.096 120.570 -0.093 0.000 2.448 172 I HA 0.255 4.428 4.170 0.005 0.000 0.281 172 I C 0.714 176.796 176.117 -0.058 0.000 1.027 172 I CA -0.432 60.781 61.300 -0.146 0.000 1.111 172 I CB 1.663 39.470 38.000 -0.322 0.000 1.236 172 I HN 0.010 nan 8.210 nan 0.000 0.452 173 A N 3.981 126.787 122.820 -0.025 0.000 1.930 173 A HA -0.022 4.301 4.320 0.005 0.000 0.217 173 A C 1.163 178.745 177.584 -0.004 0.000 1.175 173 A CA 1.094 53.127 52.037 -0.007 0.000 0.627 173 A CB 0.075 19.078 19.000 0.004 0.000 0.815 173 A HN 0.546 nan 8.150 nan 0.000 0.443 174 S N -2.090 113.611 115.700 0.001 0.000 2.707 174 S HA 0.565 5.038 4.470 0.005 0.000 0.303 174 S C 0.660 175.267 174.600 0.012 0.000 1.132 174 S CA -0.011 58.193 58.200 0.007 0.000 1.046 174 S CB 1.388 64.597 63.200 0.014 0.000 1.004 174 S HN 0.751 nan 8.310 nan 0.000 0.483 175 A N 4.147 126.960 122.820 -0.011 0.000 1.933 175 A HA 0.001 4.324 4.320 0.005 0.000 0.218 175 A C 2.058 179.654 177.584 0.019 0.000 1.175 175 A CA 2.373 54.396 52.037 -0.023 0.000 0.628 175 A CB -1.386 17.582 19.000 -0.054 0.000 0.814 175 A HN 0.788 nan 8.150 nan 0.000 0.444 176 T N 0.217 114.778 114.554 0.012 0.000 2.652 176 T HA -0.156 4.197 4.350 0.005 0.000 0.267 176 T C 1.907 176.612 174.700 0.009 0.000 1.039 176 T CA 1.854 63.960 62.100 0.011 0.000 1.153 176 T CB -0.230 68.642 68.868 0.007 0.000 0.863 176 T HN 0.579 nan 8.240 nan 0.000 0.428 177 K N 0.097 120.507 120.400 0.015 0.000 2.148 177 K HA 0.005 4.329 4.320 0.005 0.000 0.204 177 K C 2.001 178.593 176.600 -0.013 0.000 1.050 177 K CA 0.948 57.237 56.287 0.003 0.000 0.942 177 K CB -0.277 32.231 32.500 0.014 0.000 0.724 177 K HN 0.281 nan 8.250 nan 0.000 0.446 178 F N 2.528 122.411 119.950 -0.112 0.000 2.146 178 F HA -0.109 4.422 4.527 0.006 0.000 0.298 178 F C 1.805 177.519 175.800 -0.143 0.000 1.096 178 F CA 1.419 59.317 58.000 -0.171 0.000 1.275 178 F CB 0.077 38.934 39.000 -0.239 0.000 1.008 178 F HN -0.195 nan 8.300 nan 0.000 0.480 179 K N -0.076 120.262 120.400 -0.102 0.000 2.147 179 K HA -0.215 4.109 4.320 0.005 0.000 0.205 179 K C 2.057 178.588 176.600 -0.115 0.000 1.049 179 K CA 1.747 57.973 56.287 -0.102 0.000 0.936 179 K CB -0.269 32.234 32.500 0.005 0.000 0.722 179 K HN 0.469 nan 8.250 nan 0.000 0.446 180 Q N 0.434 120.166 119.800 -0.112 0.000 2.084 180 Q HA -0.163 4.181 4.340 0.005 0.000 0.202 180 Q C 2.166 178.083 176.000 -0.138 0.000 0.978 180 Q CA 1.105 56.855 55.803 -0.088 0.000 0.844 180 Q CB -0.127 28.575 28.738 -0.061 0.000 0.898 180 Q HN 0.191 nan 8.270 nan 0.000 0.426 181 L N -0.543 120.533 121.223 -0.246 0.000 2.056 181 L HA -0.160 4.183 4.340 0.005 0.000 0.207 181 L C 2.098 178.782 176.870 -0.310 0.000 1.078 181 L CA 1.681 56.354 54.840 -0.279 0.000 0.749 181 L CB -0.642 41.189 42.059 -0.380 0.000 0.901 181 L HN 0.141 nan 8.230 nan 0.000 0.433 182 Y N 0.506 120.416 120.300 -0.649 0.000 2.145 182 Y HA -0.212 4.341 4.550 0.005 0.000 0.286 182 Y C 2.717 178.519 175.900 -0.163 0.000 1.145 182 Y CA 1.897 59.712 58.100 -0.474 0.000 1.148 182 Y CB -0.120 38.005 38.460 -0.558 0.000 0.981 182 Y HN 0.145 nan 8.280 nan 0.000 0.507 183 R N -1.104 119.385 120.500 -0.019 0.000 2.096 183 R HA -0.165 4.178 4.340 0.005 0.000 0.235 183 R C 2.655 178.908 176.300 -0.078 0.000 1.127 183 R CA 1.329 57.421 56.100 -0.014 0.000 0.968 183 R CB -0.626 29.692 30.300 0.030 0.000 0.861 183 R HN 0.263 nan 8.270 nan 0.000 0.440 184 S N 0.465 116.113 115.700 -0.086 0.000 2.368 184 S HA -0.105 4.368 4.470 0.005 0.000 0.225 184 S C 1.967 176.514 174.600 -0.088 0.000 1.030 184 S CA 0.973 59.129 58.200 -0.074 0.000 0.999 184 S CB 0.029 63.192 63.200 -0.063 0.000 0.844 184 S HN 0.181 nan 8.310 nan 0.000 0.459 185 R N 0.622 121.052 120.500 -0.117 0.000 2.092 185 R HA 0.090 4.433 4.340 0.005 0.000 0.231 185 R C 2.333 178.523 176.300 -0.183 0.000 1.119 185 R CA 1.214 57.243 56.100 -0.119 0.000 0.970 185 R CB -0.895 29.365 30.300 -0.066 0.000 0.864 185 R HN 0.532 nan 8.270 nan 0.000 0.440 186 M N 0.715 120.169 119.600 -0.244 0.000 2.175 186 M HA -0.124 4.359 4.480 0.005 0.000 0.264 186 M C 1.264 177.488 176.300 -0.128 0.000 1.063 186 M CA 1.347 56.518 55.300 -0.215 0.000 1.119 186 M CB -0.284 32.201 32.600 -0.192 0.000 1.377 186 M HN 0.027 nan 8.290 nan 0.000 0.415 187 N N 0.129 118.769 118.700 -0.100 0.000 2.512 187 N HA -0.065 4.679 4.740 0.005 0.000 0.183 187 N C 1.661 177.135 175.510 -0.060 0.000 1.073 187 N CA 1.436 54.444 53.050 -0.070 0.000 0.911 187 N CB -0.290 38.164 38.487 -0.055 0.000 0.964 187 N HN 0.392 nan 8.380 nan 0.000 0.447 188 S N -0.470 115.189 115.700 -0.068 0.000 2.528 188 S HA 0.102 4.576 4.470 0.005 0.000 0.219 188 S C 0.713 175.281 174.600 -0.052 0.000 0.985 188 S CA -0.350 57.818 58.200 -0.053 0.000 0.914 188 S CB -0.067 63.103 63.200 -0.051 0.000 0.776 188 S HN -0.017 nan 8.310 nan 0.000 0.526 189 L N 3.383 124.566 121.223 -0.066 0.000 2.499 189 L HA 0.258 4.601 4.340 0.005 0.000 0.273 189 L C 0.057 176.907 176.870 -0.034 0.000 1.195 189 L CA 0.637 55.444 54.840 -0.054 0.000 0.882 189 L CB 0.121 42.142 42.059 -0.064 0.000 1.133 189 L HN 0.253 nan 8.230 nan 0.000 0.483 190 E N 6.576 126.763 120.200 -0.021 0.000 2.174 190 E HA 0.552 4.905 4.350 0.005 0.000 0.282 190 E C -0.443 176.154 176.600 -0.005 0.000 0.992 190 E CA -0.191 56.201 56.400 -0.013 0.000 0.803 190 E CB 1.496 31.191 29.700 -0.010 0.000 1.090 190 E HN 0.590 nan 8.360 nan 0.000 0.396 191 M N -0.862 118.735 119.600 -0.005 0.000 2.471 191 M HA 0.385 4.868 4.480 0.005 0.000 0.284 191 M C -0.286 176.013 176.300 -0.001 0.000 1.203 191 M CA -0.988 54.313 55.300 0.001 0.000 0.915 191 M CB 1.774 34.377 32.600 0.004 0.000 1.734 191 M HN 0.216 nan 8.290 nan 0.000 0.485 192 T N -1.427 113.129 114.554 0.003 0.000 2.813 192 T HA 0.366 4.719 4.350 0.005 0.000 0.297 192 T C -2.172 172.528 174.700 0.000 0.000 1.036 192 T CA -0.936 61.165 62.100 0.001 0.000 1.044 192 T CB 0.176 69.046 68.868 0.004 0.000 0.993 192 T HN 0.575 nan 8.240 nan 0.000 0.535 193 P HA -0.043 nan 4.420 nan 0.000 0.216 193 P C 1.666 178.966 177.300 -0.001 0.000 1.150 193 P CA 1.435 64.534 63.100 -0.003 0.000 0.837 193 P CB -0.293 31.405 31.700 -0.003 0.000 0.786 194 A N -0.700 122.122 122.820 0.002 0.000 1.877 194 A HA -0.157 4.167 4.320 0.005 0.000 0.216 194 A C 2.339 179.928 177.584 0.008 0.000 1.186 194 A CA 1.819 53.859 52.037 0.005 0.000 0.620 194 A CB -1.645 17.358 19.000 0.006 0.000 0.822 194 A HN 0.027 nan 8.150 nan 0.000 0.443 195 V N 0.043 119.963 119.914 0.010 0.000 2.358 195 V HA -0.242 3.881 4.120 0.005 0.000 0.246 195 V C 2.647 178.748 176.094 0.012 0.000 1.047 195 V CA 2.243 64.552 62.300 0.016 0.000 1.035 195 V CB -0.816 31.018 31.823 0.019 0.000 0.658 195 V HN 0.693 nan 8.190 nan 0.000 0.452 196 R N 0.034 120.536 120.500 0.004 0.000 2.091 196 R HA -0.282 4.062 4.340 0.005 0.000 0.238 196 R C 2.369 178.666 176.300 -0.005 0.000 1.136 196 R CA 2.197 58.294 56.100 -0.004 0.000 0.959 196 R CB -0.286 30.007 30.300 -0.011 0.000 0.856 196 R HN 0.500 nan 8.270 nan 0.000 0.437 197 Q N 0.673 120.471 119.800 -0.002 0.000 2.084 197 Q HA -0.122 4.221 4.340 0.005 0.000 0.202 197 Q C 1.867 177.869 176.000 0.003 0.000 0.978 197 Q CA 1.808 57.609 55.803 -0.002 0.000 0.844 197 Q CB -0.046 28.691 28.738 -0.000 0.000 0.898 197 Q HN 0.333 nan 8.270 nan 0.000 0.426 198 R N -0.923 119.583 120.500 0.010 0.000 2.148 198 R HA -0.016 4.327 4.340 0.005 0.000 0.223 198 R C 2.208 178.520 176.300 0.020 0.000 1.088 198 R CA 1.068 57.178 56.100 0.017 0.000 0.985 198 R CB -0.139 30.175 30.300 0.024 0.000 0.880 198 R HN 0.162 nan 8.270 nan 0.000 0.451 199 V N 1.424 121.347 119.914 0.016 0.000 2.358 199 V HA -0.238 3.886 4.120 0.005 0.000 0.246 199 V C 2.279 178.372 176.094 -0.002 0.000 1.047 199 V CA 1.421 63.731 62.300 0.016 0.000 1.035 199 V CB -0.308 31.521 31.823 0.010 0.000 0.658 199 V HN 0.242 nan 8.190 nan 0.000 0.452 200 I N 0.168 120.731 120.570 -0.011 0.000 2.226 200 I HA -0.202 3.972 4.170 0.005 0.000 0.245 200 I C 2.556 178.676 176.117 0.004 0.000 1.100 200 I CA 1.784 63.075 61.300 -0.015 0.000 1.374 200 I CB -1.066 36.921 38.000 -0.021 0.000 1.057 200 I HN 0.426 nan 8.210 nan 0.000 0.413 201 E N 1.287 121.491 120.200 0.007 0.000 2.110 201 E HA -0.268 4.085 4.350 0.005 0.000 0.193 201 E C 2.021 178.630 176.600 0.015 0.000 0.988 201 E CA 1.365 57.773 56.400 0.012 0.000 0.804 201 E CB -0.027 29.680 29.700 0.012 0.000 0.745 201 E HN 0.275 nan 8.360 nan 0.000 0.458 202 E N -0.208 119.996 120.200 0.006 0.000 2.150 202 E HA -0.055 4.299 4.350 0.005 0.000 0.193 202 E C 1.727 178.278 176.600 -0.082 0.000 0.985 202 E CA 1.195 57.579 56.400 -0.027 0.000 0.814 202 E CB -0.411 29.277 29.700 -0.020 0.000 0.752 202 E HN 0.346 nan 8.360 nan 0.000 0.466 203 A N 0.791 123.610 122.820 -0.000 0.000 1.902 203 A HA -0.205 4.118 4.320 0.005 0.000 0.217 203 A C 2.014 179.741 177.584 0.238 0.000 1.181 203 A CA 1.747 53.857 52.037 0.121 0.000 0.623 203 A CB -0.375 18.741 19.000 0.194 0.000 0.818 203 A HN 0.188 nan 8.150 nan 0.000 0.443 204 K N -0.904 119.587 120.400 0.151 0.000 2.097 204 K HA -0.088 4.235 4.320 0.005 0.000 0.206 204 K C 2.078 178.754 176.600 0.128 0.000 1.049 204 K CA 1.666 58.041 56.287 0.147 0.000 0.933 204 K CB -0.419 32.112 32.500 0.053 0.000 0.717 204 K HN 0.443 nan 8.250 nan 0.000 0.442 205 T N 1.201 115.786 114.554 0.050 0.000 2.746 205 T HA -0.165 4.188 4.350 0.005 0.000 0.267 205 T C 1.991 176.664 174.700 -0.045 0.000 1.039 205 T CA 1.406 63.508 62.100 0.003 0.000 1.142 205 T CB -0.268 68.604 68.868 0.006 0.000 0.866 205 T HN 0.345 nan 8.240 nan 0.000 0.444 206 A N 0.814 123.593 122.820 -0.068 0.000 1.883 206 A HA -0.063 4.261 4.320 0.005 0.000 0.217 206 A C 2.001 179.455 177.584 -0.217 0.000 1.186 206 A CA 1.508 53.446 52.037 -0.165 0.000 0.624 206 A CB -1.079 17.794 19.000 -0.213 0.000 0.822 206 A HN 0.477 nan 8.150 nan 0.000 0.444 207 F N -0.075 119.822 119.950 -0.089 0.000 2.134 207 F HA -0.125 4.406 4.527 0.006 0.000 0.299 207 F C 2.168 177.895 175.800 -0.120 0.000 1.097 207 F CA 1.537 59.500 58.000 -0.062 0.000 1.264 207 F CB -0.372 38.637 39.000 0.015 0.000 1.001 207 F HN 0.095 nan 8.300 nan 0.000 0.479 208 L N -0.585 120.679 121.223 0.069 0.000 2.083 208 L HA -0.243 4.100 4.340 0.005 0.000 0.209 208 L C 2.311 179.087 176.870 -0.156 0.000 1.083 208 L CA 1.014 55.841 54.840 -0.022 0.000 0.752 208 L CB -0.703 41.346 42.059 -0.016 0.000 0.899 208 L HN 0.198 nan 8.230 nan 0.000 0.433 209 L N -0.490 120.557 121.223 -0.293 0.000 2.141 209 L HA -0.192 4.151 4.340 0.005 0.000 0.209 209 L C 2.373 178.945 176.870 -0.497 0.000 1.094 209 L CA 0.993 55.546 54.840 -0.479 0.000 0.763 209 L CB -0.511 41.005 42.059 -0.906 0.000 0.908 209 L HN 0.384 nan 8.230 nan 0.000 0.437 210 N N 0.128 118.534 118.700 -0.492 0.000 2.216 210 N HA -0.087 4.656 4.740 0.005 0.000 0.183 210 N C 1.948 176.942 175.510 -0.860 0.000 1.017 210 N CA 1.232 53.910 53.050 -0.620 0.000 0.861 210 N CB 0.049 38.252 38.487 -0.475 0.000 0.986 210 N HN 0.324 nan 8.380 nan 0.000 0.428 211 I N 1.763 122.122 120.570 -0.352 0.000 2.179 211 I HA -0.269 3.904 4.170 0.005 0.000 0.242 211 I C 2.288 178.345 176.117 -0.100 0.000 1.088 211 I CA 1.160 62.412 61.300 -0.080 0.000 1.357 211 I CB -0.220 37.820 38.000 0.067 0.000 1.051 211 I HN 0.114 nan 8.210 nan 0.000 0.409 212 Q N 0.069 119.780 119.800 -0.148 0.000 2.170 212 Q HA -0.229 4.114 4.340 0.005 0.000 0.203 212 Q C 2.233 178.150 176.000 -0.137 0.000 0.976 212 Q CA 1.305 57.042 55.803 -0.111 0.000 0.858 212 Q CB -0.191 28.476 28.738 -0.119 0.000 0.907 212 Q HN 0.399 nan 8.270 nan 0.000 0.433 213 L N -0.229 120.843 121.223 -0.252 0.000 2.027 213 L HA -0.123 4.221 4.340 0.005 0.000 0.206 213 L C 1.743 178.515 176.870 -0.163 0.000 1.074 213 L CA 1.671 56.367 54.840 -0.240 0.000 0.745 213 L CB -0.439 41.431 42.059 -0.315 0.000 0.898 213 L HN 0.054 nan 8.230 nan 0.000 0.433 214 F N 0.602 120.496 119.950 -0.093 0.000 2.171 214 F HA -0.148 4.382 4.527 0.005 0.000 0.300 214 F C 2.480 178.244 175.800 -0.059 0.000 1.090 214 F CA 1.354 59.287 58.000 -0.111 0.000 1.293 214 F CB -1.145 37.883 39.000 0.047 0.000 1.013 214 F HN 0.250 nan 8.300 nan 0.000 0.486 215 E N -0.126 120.167 120.200 0.155 0.000 2.106 215 E HA -0.219 4.134 4.350 0.005 0.000 0.192 215 E C 2.134 178.756 176.600 0.038 0.000 0.984 215 E CA 1.146 57.605 56.400 0.098 0.000 0.806 215 E CB -0.301 29.437 29.700 0.063 0.000 0.750 215 E HN 0.510 nan 8.360 nan 0.000 0.458 216 E N 1.134 121.327 120.200 -0.012 0.000 2.047 216 E HA -0.176 4.178 4.350 0.005 0.000 0.191 216 E C 2.204 178.780 176.600 -0.041 0.000 0.987 216 E CA 0.637 57.014 56.400 -0.039 0.000 0.799 216 E CB 0.035 29.692 29.700 -0.071 0.000 0.752 216 E HN 0.209 nan 8.360 nan 0.000 0.449 217 L N 0.664 121.831 121.223 -0.094 0.000 2.042 217 L HA -0.219 4.124 4.340 0.005 0.000 0.210 217 L C 2.840 179.701 176.870 -0.016 0.000 1.076 217 L CA 1.265 56.010 54.840 -0.157 0.000 0.749 217 L CB -0.557 41.200 42.059 -0.503 0.000 0.893 217 L HN 0.229 nan 8.230 nan 0.000 0.432 218 Q N 0.621 120.464 119.800 0.071 0.000 2.084 218 Q HA -0.254 4.089 4.340 0.005 0.000 0.202 218 Q C 1.973 178.050 176.000 0.129 0.000 0.978 218 Q CA 1.855 57.777 55.803 0.198 0.000 0.844 218 Q CB -0.085 28.783 28.738 0.217 0.000 0.898 218 Q HN 0.345 nan 8.270 nan 0.000 0.426 219 E N -0.361 119.882 120.200 0.072 0.000 2.106 219 E HA -0.091 4.263 4.350 0.005 0.000 0.192 219 E C 1.788 178.424 176.600 0.061 0.000 0.984 219 E CA 1.089 57.511 56.400 0.037 0.000 0.806 219 E CB -0.340 29.351 29.700 -0.015 0.000 0.750 219 E HN 0.494 nan 8.360 nan 0.000 0.458 220 L N -0.162 121.105 121.223 0.074 0.000 2.201 220 L HA -0.102 4.242 4.340 0.005 0.000 0.212 220 L C 2.156 179.160 176.870 0.223 0.000 1.105 220 L CA 0.747 55.672 54.840 0.143 0.000 0.775 220 L CB -0.218 41.888 42.059 0.079 0.000 0.913 220 L HN 0.204 nan 8.230 nan 0.000 0.440 221 L N -1.319 120.010 121.223 0.177 0.000 2.477 221 L HA -0.020 4.323 4.340 0.005 0.000 0.220 221 L C 2.402 179.369 176.870 0.161 0.000 1.106 221 L CA 0.940 55.877 54.840 0.162 0.000 0.851 221 L CB -0.338 41.829 42.059 0.181 0.000 0.994 221 L HN 0.383 nan 8.230 nan 0.000 0.462 222 T N -5.162 109.508 114.554 0.194 0.000 3.111 222 T HA 0.154 4.507 4.350 0.005 0.000 0.236 222 T C 0.365 175.210 174.700 0.241 0.000 0.984 222 T CA -0.029 62.171 62.100 0.165 0.000 1.195 222 T CB 0.108 69.049 68.868 0.122 0.000 0.929 222 T HN 0.191 nan 8.240 nan 0.000 0.431 223 H N 0.000 119.091 119.070 0.036 0.000 2.539 223 H HA 0.000 4.559 4.556 0.005 0.000 0.296 223 H CA 0.000 56.064 56.048 0.027 0.000 1.023 223 H CB 0.000 29.777 29.762 0.025 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496