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 1qr7_1_B DATA FIRST_RESID 8 DATA SEQUENCE LRIKEIKELL PPVALLEKFP ATENAANTVA HARKAIHKIL KGNDDRLLVV DATA SEQUENCE IGPCSIHDPV AAKEYATRLL ALREELKDEL EIVMRVYFEK PRTTVGWKGL DATA SEQUENCE INDPHMDNSF QINDGLRIAR KLLLDINDSG LPAAGEFLDM ITPQYLADLM DATA SEQUENCE SWGAIGARTT ESQVHRELAS GLSCPVGFKN GTDGTIKVAI DAINAAGAPH DATA SEQUENCE CFLSVTKWGH SAIVNTSGNG DCHIILRGGK EPNYSAKHVA EVKEGLNKAG DATA SEQUENCE LPAQVMIDFS HANSSKQFKK QMDVCADVCQ QIAGGEKAII GVMVESHLVE DATA SEQUENCE GNQSLXXXXX LAYGKSITDA CIGWEDTDAL LRQLANAVKA RRG 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.869 176.870 -0.002 0.000 1.165 8 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 8 L CB 0.000 42.059 42.059 0.000 0.000 0.961 9 R N 4.657 125.154 120.500 -0.004 0.000 2.609 9 R HA 0.462 4.802 4.340 0.000 0.000 0.326 9 R C -0.546 175.748 176.300 -0.011 0.000 1.090 9 R CA -0.257 55.839 56.100 -0.007 0.000 1.072 9 R CB 0.344 30.639 30.300 -0.007 0.000 1.330 9 R HN 0.311 nan 8.270 nan 0.000 0.572 10 I N 1.331 121.895 120.570 -0.009 0.000 2.354 10 I HA 0.143 4.313 4.170 0.000 0.000 0.286 10 I C 0.847 176.959 176.117 -0.008 0.000 1.007 10 I CA -0.331 60.961 61.300 -0.013 0.000 1.167 10 I CB 1.701 39.696 38.000 -0.009 0.000 1.320 10 I HN -0.104 nan 8.210 nan 0.000 0.458 11 K N 3.623 124.017 120.400 -0.010 0.000 2.186 11 K HA 0.121 4.441 4.320 0.000 0.000 0.202 11 K C 0.454 177.053 176.600 -0.000 0.000 1.052 11 K CA 0.707 56.992 56.287 -0.003 0.000 0.965 11 K CB 0.659 33.158 32.500 -0.002 0.000 0.746 11 K HN 0.620 nan 8.250 nan 0.000 0.457 12 E N -0.353 119.844 120.200 -0.006 0.000 2.388 12 E HA 0.291 4.641 4.350 0.000 0.000 0.280 12 E C -1.587 175.011 176.600 -0.004 0.000 1.019 12 E CA -0.457 55.943 56.400 0.000 0.000 0.806 12 E CB 1.495 31.199 29.700 0.008 0.000 1.246 12 E HN -0.194 nan 8.360 nan 0.000 0.443 13 I N 2.847 123.419 120.570 0.003 0.000 2.436 13 I HA 0.438 4.608 4.170 0.000 0.000 0.289 13 I C -0.498 175.626 176.117 0.012 0.000 1.010 13 I CA -0.638 60.665 61.300 0.005 0.000 1.098 13 I CB 1.369 39.374 38.000 0.009 0.000 1.266 13 I HN 0.468 nan 8.210 nan 0.000 0.434 14 K N 4.694 125.102 120.400 0.013 0.000 2.375 14 K HA 0.388 4.708 4.320 0.000 0.000 0.249 14 K C -0.229 176.385 176.600 0.024 0.000 0.942 14 K CA -0.864 55.436 56.287 0.021 0.000 0.806 14 K CB 2.466 34.982 32.500 0.026 0.000 1.227 14 K HN 0.519 nan 8.250 nan 0.000 0.430 15 E N 2.329 122.546 120.200 0.029 0.000 2.390 15 E HA 0.122 4.472 4.350 0.000 0.000 0.261 15 E C -0.840 175.780 176.600 0.034 0.000 1.076 15 E CA -0.494 55.926 56.400 0.034 0.000 0.905 15 E CB 0.889 30.611 29.700 0.036 0.000 0.984 15 E HN 0.280 nan 8.360 nan 0.000 0.427 16 L N 2.378 123.627 121.223 0.044 0.000 2.381 16 L HA 0.310 4.650 4.340 0.000 0.000 0.274 16 L C -0.898 176.017 176.870 0.075 0.000 0.988 16 L CA -0.664 54.206 54.840 0.051 0.000 0.824 16 L CB 1.459 43.554 42.059 0.060 0.000 1.263 16 L HN 0.582 nan 8.230 nan 0.000 0.410 17 L N 7.528 128.798 121.223 0.079 0.000 2.513 17 L HA 0.232 4.572 4.340 0.000 0.000 0.272 17 L C -1.724 175.242 176.870 0.160 0.000 1.187 17 L CA -1.338 53.558 54.840 0.092 0.000 0.895 17 L CB 0.141 42.252 42.059 0.086 0.000 1.147 17 L HN 0.512 nan 8.230 nan 0.000 0.483 18 P HA 0.121 nan 4.420 nan 0.000 0.272 18 P C -2.283 174.868 177.300 -0.248 0.000 1.223 18 P CA -1.571 61.474 63.100 -0.093 0.000 0.784 18 P CB 0.343 31.951 31.700 -0.152 0.000 0.923 19 P HA -0.205 nan 4.420 nan 0.000 0.218 19 P C 1.570 178.583 177.300 -0.478 0.000 1.154 19 P CA 1.701 64.272 63.100 -0.883 0.000 0.872 19 P CB -0.510 30.644 31.700 -0.910 0.000 0.790 20 V N -2.908 116.685 119.914 -0.535 0.000 2.688 20 V HA -0.200 3.920 4.120 0.000 0.000 0.256 20 V C 2.158 178.088 176.094 -0.273 0.000 1.084 20 V CA 1.815 63.823 62.300 -0.486 0.000 1.103 20 V CB -2.106 29.258 31.823 -0.764 0.000 0.688 20 V HN 0.051 nan 8.190 nan 0.000 0.480 21 A N 0.663 123.370 122.820 -0.189 0.000 1.872 21 A HA 0.054 4.374 4.320 0.000 0.000 0.214 21 A C 2.211 179.735 177.584 -0.099 0.000 1.187 21 A CA 1.667 53.636 52.037 -0.113 0.000 0.614 21 A CB -0.504 18.464 19.000 -0.054 0.000 0.826 21 A HN 0.423 nan 8.150 nan 0.000 0.442 22 L N -0.308 120.899 121.223 -0.026 0.000 2.056 22 L HA -0.096 4.244 4.340 0.000 0.000 0.207 22 L C 2.410 179.298 176.870 0.029 0.000 1.078 22 L CA 1.472 56.349 54.840 0.062 0.000 0.749 22 L CB -1.346 40.856 42.059 0.239 0.000 0.901 22 L HN 0.392 nan 8.230 nan 0.000 0.433 23 L N -0.965 120.235 121.223 -0.039 0.000 2.465 23 L HA -0.120 4.220 4.340 0.000 0.000 0.224 23 L C 2.436 179.272 176.870 -0.058 0.000 1.145 23 L CA 0.517 55.334 54.840 -0.038 0.000 0.834 23 L CB -0.216 41.779 42.059 -0.105 0.000 0.944 23 L HN 0.259 nan 8.230 nan 0.000 0.451 24 E N 0.028 120.165 120.200 -0.104 0.000 2.127 24 E HA -0.107 4.243 4.350 0.000 0.000 0.191 24 E C 1.966 178.476 176.600 -0.150 0.000 0.964 24 E CA 0.441 56.777 56.400 -0.106 0.000 0.832 24 E CB 0.199 29.833 29.700 -0.110 0.000 0.790 24 E HN 0.322 nan 8.360 nan 0.000 0.465 25 K N -0.071 120.168 120.400 -0.268 0.000 2.097 25 K HA -0.056 4.264 4.320 0.000 0.000 0.205 25 K C 0.096 176.338 176.600 -0.596 0.000 1.050 25 K CA 0.912 56.880 56.287 -0.531 0.000 0.938 25 K CB 0.126 32.124 32.500 -0.837 0.000 0.718 25 K HN -0.044 nan 8.250 nan 0.000 0.442 26 F N 2.199 122.141 119.950 -0.012 0.000 2.531 26 F HA 0.328 4.855 4.527 -0.000 0.000 0.333 26 F C -2.292 173.503 175.800 -0.008 0.000 1.292 26 F CA -2.456 55.540 58.000 -0.007 0.000 1.184 26 F CB 1.146 40.144 39.000 -0.004 0.000 1.426 26 F HN -0.070 nan 8.300 nan 0.000 0.559 27 P HA 0.074 nan 4.420 nan 0.000 0.269 27 P C -0.086 177.261 177.300 0.079 0.000 1.209 27 P CA -0.071 63.072 63.100 0.071 0.000 0.776 27 P CB 0.972 32.692 31.700 0.034 0.000 0.876 28 A N 2.842 125.697 122.820 0.058 0.000 2.520 28 A HA 0.336 4.656 4.320 0.000 0.000 0.245 28 A C 1.034 178.641 177.584 0.039 0.000 1.072 28 A CA 0.128 52.195 52.037 0.049 0.000 0.761 28 A CB -0.763 18.260 19.000 0.039 0.000 1.004 28 A HN 0.665 nan 8.150 nan 0.000 0.499 29 T N -0.269 114.306 114.554 0.035 0.000 2.788 29 T HA 0.209 4.559 4.350 0.000 0.000 0.287 29 T C 0.971 175.680 174.700 0.015 0.000 1.007 29 T CA 0.187 62.303 62.100 0.026 0.000 1.005 29 T CB 0.908 69.790 68.868 0.023 0.000 1.012 29 T HN 0.716 nan 8.240 nan 0.000 0.530 30 E N 0.343 120.548 120.200 0.009 0.000 2.153 30 E HA -0.210 4.140 4.350 0.000 0.000 0.194 30 E C 1.736 178.327 176.600 -0.014 0.000 0.988 30 E CA 1.086 57.486 56.400 0.001 0.000 0.811 30 E CB -0.108 29.594 29.700 0.003 0.000 0.746 30 E HN 0.702 nan 8.360 nan 0.000 0.466 31 N N 0.412 119.104 118.700 -0.013 0.000 2.171 31 N HA -0.068 4.672 4.740 0.000 0.000 0.184 31 N C 1.595 177.084 175.510 -0.035 0.000 1.021 31 N CA 1.505 54.538 53.050 -0.030 0.000 0.854 31 N CB -0.193 38.282 38.487 -0.019 0.000 0.994 31 N HN 0.173 nan 8.380 nan 0.000 0.426 32 A N 0.735 123.548 122.820 -0.012 0.000 1.858 32 A HA 0.033 4.353 4.320 0.000 0.000 0.216 32 A C 2.367 179.947 177.584 -0.005 0.000 1.190 32 A CA 2.085 54.121 52.037 -0.002 0.000 0.617 32 A CB -1.445 17.565 19.000 0.016 0.000 0.827 32 A HN 0.393 nan 8.150 nan 0.000 0.443 33 A N 0.183 123.003 122.820 -0.001 0.000 1.997 33 A HA -0.295 4.025 4.320 0.000 0.000 0.221 33 A C 1.903 179.473 177.584 -0.024 0.000 1.172 33 A CA 2.446 54.484 52.037 0.003 0.000 0.645 33 A CB -0.867 18.139 19.000 0.009 0.000 0.813 33 A HN 0.741 nan 8.150 nan 0.000 0.454 34 N N -1.349 117.304 118.700 -0.079 0.000 2.333 34 N HA -0.078 4.662 4.740 0.000 0.000 0.178 34 N C 1.565 176.895 175.510 -0.300 0.000 1.018 34 N CA 1.767 54.689 53.050 -0.214 0.000 0.882 34 N CB -0.295 38.067 38.487 -0.208 0.000 0.984 34 N HN 0.325 nan 8.380 nan 0.000 0.434 35 T N -0.194 114.274 114.554 -0.144 0.000 2.652 35 T HA -0.121 4.229 4.350 0.000 0.000 0.267 35 T C 1.891 176.596 174.700 0.008 0.000 1.039 35 T CA 1.624 63.683 62.100 -0.068 0.000 1.153 35 T CB -0.557 68.300 68.868 -0.019 0.000 0.863 35 T HN 0.023 nan 8.240 nan 0.000 0.428 36 V N 1.884 121.814 119.914 0.028 0.000 2.233 36 V HA -0.207 3.913 4.120 0.000 0.000 0.247 36 V C 2.949 179.103 176.094 0.100 0.000 1.050 36 V CA 1.857 64.201 62.300 0.073 0.000 1.010 36 V CB -1.393 30.472 31.823 0.069 0.000 0.637 36 V HN 0.562 nan 8.190 nan 0.000 0.444 37 A N -0.697 122.178 122.820 0.091 0.000 1.892 37 A HA -0.307 4.013 4.320 0.000 0.000 0.218 37 A C 2.063 179.800 177.584 0.255 0.000 1.188 37 A CA 2.524 54.656 52.037 0.158 0.000 0.631 37 A CB -0.870 18.233 19.000 0.171 0.000 0.822 37 A HN 0.697 nan 8.150 nan 0.000 0.447 38 H N -0.450 118.649 119.070 0.048 0.000 2.357 38 H HA 0.134 4.690 4.556 0.000 0.000 0.301 38 H C 2.495 177.854 175.328 0.053 0.000 1.082 38 H CA 1.086 57.159 56.048 0.042 0.000 1.342 38 H CB -0.763 29.019 29.762 0.033 0.000 1.389 38 H HN 0.502 nan 8.280 nan 0.000 0.511 39 A N 1.122 124.060 122.820 0.195 0.000 1.877 39 A HA -0.199 4.121 4.320 0.000 0.000 0.216 39 A C 2.402 180.077 177.584 0.151 0.000 1.186 39 A CA 1.670 53.792 52.037 0.142 0.000 0.620 39 A CB -0.417 18.657 19.000 0.123 0.000 0.822 39 A HN 0.325 nan 8.150 nan 0.000 0.443 40 R N -0.830 119.768 120.500 0.163 0.000 2.091 40 R HA -0.123 4.217 4.340 0.000 0.000 0.238 40 R C 1.915 178.323 176.300 0.180 0.000 1.136 40 R CA 1.731 57.936 56.100 0.175 0.000 0.959 40 R CB -0.195 30.199 30.300 0.157 0.000 0.856 40 R HN 0.242 nan 8.270 nan 0.000 0.437 41 K N -0.137 120.345 120.400 0.137 0.000 2.365 41 K HA 0.108 4.428 4.320 0.000 0.000 0.197 41 K C 1.527 178.170 176.600 0.071 0.000 1.042 41 K CA 0.802 57.141 56.287 0.088 0.000 0.987 41 K CB 0.116 32.617 32.500 0.000 0.000 0.779 41 K HN 0.176 nan 8.250 nan 0.000 0.484 42 A N 0.563 123.432 122.820 0.082 0.000 1.854 42 A HA -0.060 4.260 4.320 0.000 0.000 0.214 42 A C 2.077 179.718 177.584 0.096 0.000 1.192 42 A CA 1.108 53.183 52.037 0.064 0.000 0.611 42 A CB -0.566 18.468 19.000 0.058 0.000 0.832 42 A HN 0.186 nan 8.150 nan 0.000 0.442 43 I N -0.811 119.833 120.570 0.123 0.000 2.208 43 I HA -0.312 3.858 4.170 0.000 0.000 0.245 43 I C 2.616 178.844 176.117 0.185 0.000 1.097 43 I CA 1.711 63.094 61.300 0.137 0.000 1.363 43 I CB -0.524 37.591 38.000 0.192 0.000 1.051 43 I HN 0.518 nan 8.210 nan 0.000 0.413 44 H N 2.189 121.314 119.070 0.092 0.000 2.289 44 H HA -0.197 4.359 4.556 0.000 0.000 0.296 44 H C 2.065 177.426 175.328 0.055 0.000 1.091 44 H CA 1.950 58.045 56.048 0.078 0.000 1.274 44 H CB -0.003 29.799 29.762 0.066 0.000 1.364 44 H HN 0.287 nan 8.280 nan 0.000 0.490 45 K N -0.182 120.364 120.400 0.242 0.000 2.228 45 K HA 0.026 4.346 4.320 0.000 0.000 0.202 45 K C 2.558 179.225 176.600 0.112 0.000 1.051 45 K CA 0.775 57.154 56.287 0.154 0.000 0.960 45 K CB 0.273 32.799 32.500 0.043 0.000 0.743 45 K HN 0.252 nan 8.250 nan 0.000 0.458 46 I N 1.436 122.057 120.570 0.085 0.000 2.194 46 I HA -0.337 3.833 4.170 0.000 0.000 0.246 46 I C 2.106 178.252 176.117 0.050 0.000 1.093 46 I CA 1.416 62.744 61.300 0.047 0.000 1.355 46 I CB -0.320 37.692 38.000 0.020 0.000 1.046 46 I HN 0.174 nan 8.210 nan 0.000 0.413 47 L N 0.165 121.433 121.223 0.075 0.000 2.044 47 L HA -0.172 4.168 4.340 0.000 0.000 0.205 47 L C 2.233 179.149 176.870 0.077 0.000 1.075 47 L CA 1.333 56.212 54.840 0.065 0.000 0.747 47 L CB -0.661 41.433 42.059 0.059 0.000 0.903 47 L HN 0.166 nan 8.230 nan 0.000 0.435 48 K N -0.072 120.403 120.400 0.125 0.000 2.611 48 K HA 0.023 4.343 4.320 0.000 0.000 0.193 48 K C 1.119 177.770 176.600 0.086 0.000 1.026 48 K CA 0.513 56.875 56.287 0.126 0.000 1.063 48 K CB 0.022 32.660 32.500 0.229 0.000 0.839 48 K HN 0.487 nan 8.250 nan 0.000 0.505 49 G N 0.913 109.753 108.800 0.066 0.000 4.731 49 G HA2 -0.394 3.566 3.960 0.000 0.000 0.266 49 G HA3 -0.394 3.566 3.960 0.000 0.000 0.266 49 G C 0.644 175.569 174.900 0.041 0.000 1.635 49 G CA 0.055 45.183 45.100 0.047 0.000 1.229 49 G HN 0.333 nan 8.290 nan 0.000 0.663 50 N N 1.869 120.592 118.700 0.040 0.000 2.218 50 N HA -0.222 4.518 4.740 0.000 0.000 0.166 50 N C 0.626 176.148 175.510 0.020 0.000 0.703 50 N CA 2.384 55.451 53.050 0.027 0.000 0.906 50 N CB -0.466 38.036 38.487 0.025 0.000 0.967 50 N HN 0.941 nan 8.380 nan 0.000 1.113 51 D N -0.266 120.148 120.400 0.023 0.000 2.629 51 D HA 0.180 4.820 4.640 0.000 0.000 0.250 51 D C -0.643 175.665 176.300 0.014 0.000 1.126 51 D CA -0.789 53.220 54.000 0.015 0.000 0.852 51 D CB 0.943 41.751 40.800 0.013 0.000 1.335 51 D HN 0.072 nan 8.370 nan 0.000 0.518 52 D N 2.469 122.874 120.400 0.010 0.000 2.332 52 D HA 0.003 4.643 4.640 0.000 0.000 0.244 52 D C 0.196 176.498 176.300 0.003 0.000 1.136 52 D CA -0.028 53.976 54.000 0.008 0.000 0.884 52 D CB -0.110 40.695 40.800 0.008 0.000 0.906 52 D HN 0.193 nan 8.370 nan 0.000 0.520 53 R N -0.543 119.957 120.500 0.000 0.000 2.553 53 R HA 0.535 4.875 4.340 0.000 0.000 0.263 53 R C -0.519 175.771 176.300 -0.017 0.000 1.066 53 R CA -1.091 55.005 56.100 -0.007 0.000 1.135 53 R CB 0.944 31.240 30.300 -0.007 0.000 1.148 53 R HN 0.097 nan 8.270 nan 0.000 0.558 54 L N 1.909 123.116 121.223 -0.027 0.000 2.295 54 L HA 0.309 4.649 4.340 0.000 0.000 0.285 54 L C -1.086 175.738 176.870 -0.075 0.000 1.035 54 L CA -0.692 54.121 54.840 -0.045 0.000 0.806 54 L CB 1.384 43.422 42.059 -0.036 0.000 1.214 54 L HN 0.387 nan 8.230 nan 0.000 0.426 55 L N 6.327 127.483 121.223 -0.112 0.000 2.360 55 L HA 0.479 4.819 4.340 0.000 0.000 0.276 55 L C -0.943 175.802 176.870 -0.209 0.000 1.121 55 L CA 0.315 55.056 54.840 -0.165 0.000 0.845 55 L CB 0.985 42.910 42.059 -0.223 0.000 1.143 55 L HN 0.399 nan 8.230 nan 0.000 0.452 56 V N 6.318 126.109 119.914 -0.205 0.000 2.376 56 V HA 0.396 4.516 4.120 0.000 0.000 0.287 56 V C -0.329 175.610 176.094 -0.259 0.000 1.015 56 V CA -0.686 61.476 62.300 -0.230 0.000 0.834 56 V CB 1.578 33.303 31.823 -0.164 0.000 1.001 56 V HN 0.538 nan 8.190 nan 0.000 0.428 57 V N 6.903 126.610 119.914 -0.345 0.000 2.370 57 V HA 0.605 4.725 4.120 0.000 0.000 0.279 57 V C -0.247 175.693 176.094 -0.256 0.000 1.029 57 V CA -0.315 61.781 62.300 -0.339 0.000 0.870 57 V CB 1.502 32.977 31.823 -0.581 0.000 0.984 57 V HN 0.775 nan 8.190 nan 0.000 0.451 58 I N 3.714 124.181 120.570 -0.172 0.000 2.841 58 I HA 0.891 5.061 4.170 0.000 0.000 0.298 58 I C -0.130 175.934 176.117 -0.089 0.000 1.304 58 I CA 0.151 61.366 61.300 -0.143 0.000 1.019 58 I CB 2.281 40.219 38.000 -0.103 0.000 1.282 58 I HN 0.800 nan 8.210 nan 0.000 0.432 59 G N 4.928 113.618 108.800 -0.183 0.000 2.343 59 G HA2 0.227 4.187 3.960 0.000 0.000 0.289 59 G HA3 0.227 4.187 3.960 0.000 0.000 0.289 59 G C -3.406 171.152 174.900 -0.570 0.000 1.295 59 G CA -0.823 44.035 45.100 -0.403 0.000 0.869 59 G HN 0.398 nan 8.290 nan 0.000 0.522 60 P HA 0.196 nan 4.420 nan 0.000 0.270 60 P C 1.231 178.241 177.300 -0.484 0.000 1.227 60 P CA 0.136 62.794 63.100 -0.737 0.000 0.788 60 P CB 0.808 31.940 31.700 -0.947 0.000 0.926 61 C N 1.076 120.187 119.300 -0.315 0.000 2.462 61 C HA 0.001 4.461 4.460 0.000 0.000 0.278 61 C C 0.907 175.807 174.990 -0.150 0.000 1.253 61 C CA 1.658 60.550 59.018 -0.209 0.000 1.713 61 C CB -1.368 26.328 27.740 -0.074 0.000 2.049 61 C HN 0.718 nan 8.230 nan 0.000 0.477 62 S N -0.143 115.534 115.700 -0.039 0.000 2.548 62 S HA 0.703 5.173 4.470 0.000 0.000 0.286 62 S C -1.148 173.502 174.600 0.082 0.000 1.098 62 S CA -0.658 57.593 58.200 0.085 0.000 0.930 62 S CB 1.224 64.610 63.200 0.310 0.000 1.070 62 S HN 0.200 nan 8.310 nan 0.000 0.480 63 I N 2.903 123.504 120.570 0.051 0.000 2.352 63 I HA 0.322 4.493 4.170 0.000 0.000 0.290 63 I C 0.894 177.209 176.117 0.330 0.000 1.036 63 I CA -0.115 61.212 61.300 0.044 0.000 1.336 63 I CB 0.535 38.452 38.000 -0.139 0.000 1.407 63 I HN 1.032 nan 8.210 nan 0.000 0.497 64 H N 1.675 120.855 119.070 0.183 0.000 3.233 64 H HA 0.440 4.996 4.556 0.000 0.000 0.263 64 H C -0.619 174.758 175.328 0.081 0.000 1.168 64 H CA -0.436 55.722 56.048 0.183 0.000 1.159 64 H CB 0.517 30.251 29.762 -0.046 0.000 1.593 64 H HN 0.368 nan 8.280 nan 0.000 0.580 65 D N 0.528 120.755 120.400 -0.287 0.000 2.616 65 D HA 0.208 4.848 4.640 0.000 0.000 0.238 65 D C -2.186 174.033 176.300 -0.136 0.000 1.354 65 D CA -2.215 51.630 54.000 -0.259 0.000 0.970 65 D CB 2.057 42.552 40.800 -0.509 0.000 1.369 65 D HN -0.064 nan 8.370 nan 0.000 0.585 66 P HA -0.117 nan 4.420 nan 0.000 0.216 66 P C 1.559 178.859 177.300 -0.001 0.000 1.150 66 P CA 0.440 63.545 63.100 0.009 0.000 0.837 66 P CB 0.434 32.151 31.700 0.028 0.000 0.786 67 V N 0.613 120.530 119.914 0.005 0.000 2.233 67 V HA -0.283 3.837 4.120 0.000 0.000 0.247 67 V C 2.525 178.644 176.094 0.042 0.000 1.050 67 V CA 2.508 64.840 62.300 0.054 0.000 1.010 67 V CB -1.781 30.120 31.823 0.130 0.000 0.637 67 V HN 0.111 nan 8.190 nan 0.000 0.444 68 A N -0.369 122.381 122.820 -0.117 0.000 2.019 68 A HA -0.059 4.261 4.320 0.000 0.000 0.219 68 A C 2.380 179.955 177.584 -0.015 0.000 1.164 68 A CA 1.932 53.833 52.037 -0.227 0.000 0.644 68 A CB -0.687 17.930 19.000 -0.637 0.000 0.805 68 A HN 0.593 nan 8.150 nan 0.000 0.449 69 A N -0.122 122.683 122.820 -0.026 0.000 1.877 69 A HA -0.169 4.151 4.320 0.000 0.000 0.216 69 A C 2.148 179.777 177.584 0.075 0.000 1.186 69 A CA 1.847 53.892 52.037 0.014 0.000 0.620 69 A CB -0.409 18.581 19.000 -0.018 0.000 0.822 69 A HN 0.513 nan 8.150 nan 0.000 0.443 70 K N -0.831 119.597 120.400 0.047 0.000 2.025 70 K HA -0.143 4.177 4.320 0.000 0.000 0.207 70 K C 2.161 178.779 176.600 0.030 0.000 1.049 70 K CA 1.373 57.683 56.287 0.039 0.000 0.933 70 K CB -0.163 32.353 32.500 0.026 0.000 0.714 70 K HN 0.649 nan 8.250 nan 0.000 0.438 71 E N -0.004 120.224 120.200 0.047 0.000 2.097 71 E HA -0.263 4.087 4.350 0.000 0.000 0.196 71 E C 1.886 178.446 176.600 -0.066 0.000 1.000 71 E CA 1.362 57.768 56.400 0.010 0.000 0.804 71 E CB -0.126 29.631 29.700 0.096 0.000 0.740 71 E HN 0.308 nan 8.360 nan 0.000 0.454 72 Y N 0.476 120.731 120.300 -0.076 0.000 2.145 72 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 72 Y C 2.066 177.894 175.900 -0.120 0.000 1.145 72 Y CA 1.846 59.895 58.100 -0.085 0.000 1.148 72 Y CB -0.491 37.986 38.460 0.028 0.000 0.981 72 Y HN 0.127 nan 8.280 nan 0.000 0.507 73 A N -0.267 122.577 122.820 0.040 0.000 1.865 73 A HA -0.244 4.076 4.320 0.000 0.000 0.217 73 A C 2.328 179.853 177.584 -0.098 0.000 1.191 73 A CA 2.878 54.923 52.037 0.013 0.000 0.623 73 A CB -1.631 17.396 19.000 0.046 0.000 0.826 73 A HN 0.621 nan 8.150 nan 0.000 0.444 74 T N -1.238 113.244 114.554 -0.120 0.000 2.622 74 T HA -0.220 4.130 4.350 0.000 0.000 0.266 74 T C 1.940 176.502 174.700 -0.230 0.000 1.047 74 T CA 1.350 63.368 62.100 -0.136 0.000 1.159 74 T CB -0.553 68.248 68.868 -0.113 0.000 0.863 74 T HN 0.542 nan 8.240 nan 0.000 0.422 75 R N 0.769 121.019 120.500 -0.417 0.000 2.103 75 R HA -0.022 4.318 4.340 0.000 0.000 0.242 75 R C 2.511 178.533 176.300 -0.463 0.000 1.142 75 R CA 1.521 57.224 56.100 -0.661 0.000 0.960 75 R CB -0.829 28.589 30.300 -1.469 0.000 0.858 75 R HN 0.337 nan 8.270 nan 0.000 0.439 76 L N 0.953 121.955 121.223 -0.368 0.000 2.313 76 L HA -0.032 4.308 4.340 0.000 0.000 0.214 76 L C 1.985 178.858 176.870 0.005 0.000 1.119 76 L CA 0.955 55.797 54.840 0.003 0.000 0.809 76 L CB -0.208 41.836 42.059 -0.026 0.000 0.933 76 L HN 0.089 nan 8.230 nan 0.000 0.449 77 L N -0.333 120.863 121.223 -0.045 0.000 2.156 77 L HA 0.037 4.377 4.340 0.000 0.000 0.208 77 L C 2.435 179.299 176.870 -0.010 0.000 1.095 77 L CA 1.860 56.690 54.840 -0.017 0.000 0.770 77 L CB -1.073 40.971 42.059 -0.025 0.000 0.914 77 L HN 0.222 nan 8.230 nan 0.000 0.439 78 A N -0.360 122.444 122.820 -0.027 0.000 1.851 78 A HA -0.210 4.110 4.320 0.000 0.000 0.216 78 A C 2.193 179.792 177.584 0.025 0.000 1.195 78 A CA 2.058 54.089 52.037 -0.010 0.000 0.622 78 A CB -1.105 17.878 19.000 -0.029 0.000 0.831 78 A HN 0.408 nan 8.150 nan 0.000 0.444 79 L N -0.073 121.188 121.223 0.064 0.000 2.079 79 L HA -0.148 4.192 4.340 0.000 0.000 0.210 79 L C 2.560 179.456 176.870 0.043 0.000 1.081 79 L CA 2.217 57.105 54.840 0.080 0.000 0.752 79 L CB -0.844 41.304 42.059 0.149 0.000 0.896 79 L HN 0.565 nan 8.230 nan 0.000 0.433 80 R N -0.317 120.204 120.500 0.036 0.000 2.091 80 R HA -0.199 4.141 4.340 0.000 0.000 0.238 80 R C 2.066 178.377 176.300 0.017 0.000 1.136 80 R CA 1.897 58.010 56.100 0.022 0.000 0.959 80 R CB -0.179 30.133 30.300 0.020 0.000 0.856 80 R HN 0.456 nan 8.270 nan 0.000 0.437 81 E N -0.107 120.103 120.200 0.016 0.000 2.150 81 E HA -0.154 4.196 4.350 0.000 0.000 0.193 81 E C 1.923 178.531 176.600 0.014 0.000 0.985 81 E CA 1.094 57.503 56.400 0.014 0.000 0.814 81 E CB 0.104 29.811 29.700 0.011 0.000 0.752 81 E HN 0.492 nan 8.360 nan 0.000 0.466 82 E N 0.509 120.718 120.200 0.016 0.000 2.028 82 E HA -0.136 4.214 4.350 0.000 0.000 0.191 82 E C 1.875 178.481 176.600 0.011 0.000 0.988 82 E CA 0.850 57.259 56.400 0.015 0.000 0.799 82 E CB 0.025 29.737 29.700 0.020 0.000 0.755 82 E HN 0.251 nan 8.360 nan 0.000 0.447 83 L N 0.938 122.168 121.223 0.010 0.000 2.591 83 L HA 0.053 4.393 4.340 0.000 0.000 0.228 83 L C 2.197 179.069 176.870 0.003 0.000 1.133 83 L CA 0.034 54.877 54.840 0.004 0.000 0.880 83 L CB -0.104 41.956 42.059 0.000 0.000 1.033 83 L HN 0.040 nan 8.230 nan 0.000 0.450 84 K N 1.192 121.596 120.400 0.007 0.000 2.304 84 K HA -0.256 4.064 4.320 0.000 0.000 0.204 84 K C 0.755 177.359 176.600 0.006 0.000 1.044 84 K CA 2.152 58.444 56.287 0.009 0.000 0.932 84 K CB -0.011 32.497 32.500 0.014 0.000 0.735 84 K HN 0.469 nan 8.250 nan 0.000 0.468 85 D N -0.964 119.438 120.400 0.005 0.000 2.348 85 D HA -0.038 4.602 4.640 0.000 0.000 0.211 85 D C 1.081 177.381 176.300 0.001 0.000 0.998 85 D CA 0.562 54.565 54.000 0.004 0.000 0.873 85 D CB 0.407 41.209 40.800 0.004 0.000 0.925 85 D HN 0.257 nan 8.370 nan 0.000 0.524 86 E N -0.304 119.895 120.200 -0.001 0.000 2.332 86 E HA 0.280 4.630 4.350 0.000 0.000 0.202 86 E C -0.017 176.577 176.600 -0.010 0.000 0.877 86 E CA 0.302 56.699 56.400 -0.004 0.000 0.979 86 E CB 0.887 30.584 29.700 -0.004 0.000 0.969 86 E HN 0.115 nan 8.360 nan 0.000 0.495 87 L N 0.883 122.098 121.223 -0.013 0.000 2.386 87 L HA 0.522 4.862 4.340 0.000 0.000 0.271 87 L C -0.679 176.177 176.870 -0.022 0.000 0.993 87 L CA -1.046 53.780 54.840 -0.024 0.000 0.819 87 L CB 2.090 44.130 42.059 -0.031 0.000 1.294 87 L HN -0.139 nan 8.230 nan 0.000 0.414 88 E N 3.264 123.444 120.200 -0.034 0.000 2.035 88 E HA 0.424 4.774 4.350 0.000 0.000 0.271 88 E C -1.046 175.524 176.600 -0.050 0.000 0.953 88 E CA -0.091 56.293 56.400 -0.027 0.000 0.777 88 E CB 0.650 30.337 29.700 -0.021 0.000 1.104 88 E HN 0.399 nan 8.360 nan 0.000 0.408 89 I N 4.843 125.394 120.570 -0.033 0.000 2.331 89 I HA 0.282 4.452 4.170 0.000 0.000 0.292 89 I C -0.654 175.446 176.117 -0.027 0.000 0.998 89 I CA -0.893 60.382 61.300 -0.041 0.000 1.267 89 I CB 1.334 39.324 38.000 -0.016 0.000 1.386 89 I HN 0.268 nan 8.210 nan 0.000 0.476 90 V N 7.260 127.140 119.914 -0.056 0.000 2.604 90 V HA 0.380 4.500 4.120 0.000 0.000 0.305 90 V C -0.019 176.065 176.094 -0.018 0.000 1.043 90 V CA -0.707 61.576 62.300 -0.029 0.000 0.888 90 V CB 1.992 33.777 31.823 -0.063 0.000 0.995 90 V HN 0.689 nan 8.190 nan 0.000 0.429 91 M N 4.261 123.879 119.600 0.030 0.000 2.216 91 M HA 0.462 4.942 4.480 0.000 0.000 0.356 91 M C 0.191 176.496 176.300 0.008 0.000 1.205 91 M CA -0.460 54.867 55.300 0.044 0.000 1.122 91 M CB 0.647 33.301 32.600 0.091 0.000 1.571 91 M HN 0.564 nan 8.290 nan 0.000 0.464 92 R N 3.653 124.111 120.500 -0.070 0.000 2.357 92 R HA 0.198 4.538 4.340 0.000 0.000 0.330 92 R C -0.975 175.253 176.300 -0.121 0.000 1.102 92 R CA -0.106 55.928 56.100 -0.109 0.000 0.974 92 R CB -0.253 29.786 30.300 -0.435 0.000 1.002 92 R HN 0.493 nan 8.270 nan 0.000 0.463 93 V N 5.487 125.393 119.914 -0.013 0.000 2.204 93 V HA 0.123 4.243 4.120 0.000 0.000 0.264 93 V C -0.765 175.096 176.094 -0.390 0.000 1.106 93 V CA -0.731 61.392 62.300 -0.295 0.000 0.947 93 V CB -0.267 31.367 31.823 -0.315 0.000 1.164 93 V HN 0.520 nan 8.190 nan 0.000 0.461 94 Y N 2.495 122.478 120.300 -0.529 0.000 2.477 94 Y HA 0.428 4.978 4.550 -0.000 0.000 0.349 94 Y C 0.829 176.496 175.900 -0.389 0.000 0.977 94 Y CA -1.407 56.453 58.100 -0.399 0.000 1.214 94 Y CB 0.469 38.802 38.460 -0.211 0.000 1.124 94 Y HN 0.467 nan 8.280 nan 0.000 0.521 95 F N 0.513 120.431 119.950 -0.053 0.000 2.698 95 F HA 0.078 4.604 4.527 -0.000 0.000 0.295 95 F C 0.626 176.312 175.800 -0.190 0.000 1.124 95 F CA 0.046 57.981 58.000 -0.107 0.000 1.426 95 F CB 0.570 39.491 39.000 -0.132 0.000 1.120 95 F HN 0.348 nan 8.300 nan 0.000 0.583 96 E N 0.679 120.850 120.200 -0.048 0.000 2.234 96 E HA 0.417 4.767 4.350 0.000 0.000 0.266 96 E C -1.136 175.393 176.600 -0.119 0.000 0.877 96 E CA -1.097 55.225 56.400 -0.131 0.000 0.758 96 E CB 2.095 31.722 29.700 -0.122 0.000 1.170 96 E HN -0.192 nan 8.360 nan 0.000 0.415 97 K N 2.903 123.219 120.400 -0.140 0.000 2.376 97 K HA 0.388 4.708 4.320 0.000 0.000 0.257 97 K C -2.543 174.022 176.600 -0.058 0.000 0.939 97 K CA -2.491 53.756 56.287 -0.067 0.000 0.809 97 K CB 1.998 34.465 32.500 -0.056 0.000 1.121 97 K HN 0.481 nan 8.250 nan 0.000 0.425 98 P HA 0.230 nan 4.420 nan 0.000 0.281 98 P C -0.380 176.920 177.300 -0.000 0.000 1.286 98 P CA -0.521 62.563 63.100 -0.027 0.000 0.772 98 P CB 0.701 32.375 31.700 -0.043 0.000 0.862 99 R N 2.017 122.521 120.500 0.006 0.000 2.490 99 R HA 0.197 4.537 4.340 0.000 0.000 0.278 99 R C 1.801 178.115 176.300 0.023 0.000 1.069 99 R CA -0.112 56.005 56.100 0.028 0.000 1.080 99 R CB 0.039 30.362 30.300 0.039 0.000 1.030 99 R HN 0.500 nan 8.270 nan 0.000 0.491 100 T N -2.400 112.173 114.554 0.031 0.000 2.867 100 T HA -0.122 4.228 4.350 0.000 0.000 0.268 100 T C 1.284 175.998 174.700 0.023 0.000 1.057 100 T CA 1.773 63.887 62.100 0.024 0.000 1.136 100 T CB 0.022 68.907 68.868 0.029 0.000 0.874 100 T HN 0.683 nan 8.240 nan 0.000 0.466 101 T N -0.027 114.544 114.554 0.029 0.000 3.359 101 T HA 0.506 4.856 4.350 0.000 0.000 0.160 101 T C 0.396 175.115 174.700 0.031 0.000 0.924 101 T CA 0.208 62.324 62.100 0.027 0.000 0.951 101 T CB 0.106 68.990 68.868 0.028 0.000 1.404 101 T HN 0.504 nan 8.240 nan 0.000 0.309 102 V N -0.607 119.333 119.914 0.043 0.000 3.046 102 V HA 0.990 5.110 4.120 0.000 0.000 0.316 102 V C 0.161 176.302 176.094 0.078 0.000 1.104 102 V CA -0.120 62.214 62.300 0.056 0.000 1.006 102 V CB 0.844 32.703 31.823 0.060 0.000 1.058 102 V HN 1.504 nan 8.190 nan 0.000 0.440 103 G N -0.137 108.728 108.800 0.107 0.000 2.341 103 G HA2 0.272 4.232 3.960 0.000 0.000 0.293 103 G HA3 0.272 4.232 3.960 0.000 0.000 0.293 103 G C -2.099 172.928 174.900 0.212 0.000 1.298 103 G CA -0.402 44.790 45.100 0.153 0.000 0.868 103 G HN 1.634 nan 8.290 nan 0.000 0.540 104 W N 1.486 122.816 121.300 0.050 0.000 2.303 104 W HA 0.618 5.278 4.660 0.000 0.000 0.318 104 W C 0.957 177.514 176.519 0.063 0.000 1.362 104 W CA -0.193 57.187 57.345 0.059 0.000 1.234 104 W CB 0.857 30.328 29.460 0.018 0.000 1.248 104 W HN 0.436 nan 8.180 nan 0.000 0.546 105 K N 5.211 125.383 120.400 -0.380 0.000 2.417 105 K HA 0.375 4.695 4.320 0.000 0.000 0.196 105 K C 0.506 176.681 176.600 -0.709 0.000 1.023 105 K CA 0.519 56.568 56.287 -0.396 0.000 1.122 105 K CB 0.010 32.392 32.500 -0.197 0.000 0.850 105 K HN 0.745 nan 8.250 nan 0.000 0.521 106 G N 0.483 108.302 108.800 -1.635 0.000 2.381 106 G HA2 -0.190 3.770 3.960 0.000 0.000 0.672 106 G HA3 -0.190 3.770 3.960 0.000 0.000 0.672 106 G C -0.104 174.228 174.900 -0.946 0.000 1.324 106 G CA -0.702 43.579 45.100 -1.364 0.000 0.975 106 G HN 0.082 nan 8.290 nan 0.000 0.593 107 L N 0.265 121.365 121.223 -0.205 0.000 2.093 107 L HA 0.160 4.500 4.340 0.000 0.000 0.208 107 L C 2.797 179.654 176.870 -0.022 0.000 1.085 107 L CA 1.804 56.738 54.840 0.156 0.000 0.755 107 L CB -0.375 41.892 42.059 0.346 0.000 0.904 107 L HN 0.651 nan 8.230 nan 0.000 0.435 108 I N -0.166 120.338 120.570 -0.111 0.000 2.202 108 I HA -0.317 3.853 4.170 0.000 0.000 0.242 108 I C 2.398 178.435 176.117 -0.133 0.000 1.091 108 I CA 1.695 62.888 61.300 -0.178 0.000 1.368 108 I CB -0.631 37.239 38.000 -0.217 0.000 1.058 108 I HN 0.472 nan 8.210 nan 0.000 0.410 109 N N 0.386 119.006 118.700 -0.134 0.000 2.084 109 N HA -0.186 4.554 4.740 0.000 0.000 0.190 109 N C 0.258 175.826 175.510 0.097 0.000 1.030 109 N CA 1.469 54.494 53.050 -0.040 0.000 0.849 109 N CB 0.218 38.648 38.487 -0.094 0.000 1.012 109 N HN 0.184 nan 8.380 nan 0.000 0.423 110 D N -0.463 119.949 120.400 0.020 0.000 2.429 110 D HA 0.254 4.894 4.640 0.000 0.000 0.255 110 D C -1.873 174.539 176.300 0.188 0.000 1.257 110 D CA -1.803 52.248 54.000 0.084 0.000 0.890 110 D CB 1.424 42.284 40.800 0.101 0.000 1.267 110 D HN 0.095 nan 8.370 nan 0.000 0.521 111 P HA -0.153 nan 4.420 nan 0.000 0.216 111 P C 0.659 177.946 177.300 -0.023 0.000 1.153 111 P CA 1.207 64.275 63.100 -0.053 0.000 0.848 111 P CB 0.087 31.618 31.700 -0.282 0.000 0.787 112 H N -0.935 118.188 119.070 0.088 0.000 2.547 112 H HA 0.264 4.820 4.556 0.000 0.000 0.274 112 H C 1.041 176.361 175.328 -0.014 0.000 1.024 112 H CA -0.204 55.861 56.048 0.029 0.000 1.155 112 H CB -0.915 28.844 29.762 -0.006 0.000 1.344 112 H HN -0.087 nan 8.280 nan 0.000 0.598 113 M N 0.956 120.603 119.600 0.078 0.000 2.717 113 M HA -0.261 4.219 4.480 0.000 0.000 0.163 113 M C -0.503 175.736 176.300 -0.102 0.000 0.650 113 M CA 1.086 56.318 55.300 -0.113 0.000 0.525 113 M CB -0.985 31.410 32.600 -0.341 0.000 1.925 113 M HN 0.477 nan 8.290 nan 0.000 0.502 114 D N -0.450 119.918 120.400 -0.053 0.000 2.228 114 D HA 0.234 4.874 4.640 0.000 0.000 0.247 114 D C -0.305 175.894 176.300 -0.168 0.000 0.995 114 D CA -0.623 53.331 54.000 -0.076 0.000 0.903 114 D CB 0.590 41.364 40.800 -0.043 0.000 1.205 114 D HN 0.067 nan 8.370 nan 0.000 0.459 115 N N 0.612 119.177 118.700 -0.225 0.000 2.971 115 N HA 0.011 4.751 4.740 0.000 0.000 0.294 115 N C 0.576 175.739 175.510 -0.578 0.000 1.210 115 N CA 0.045 52.748 53.050 -0.579 0.000 1.157 115 N CB 0.369 38.686 38.487 -0.283 0.000 1.450 115 N HN 0.433 nan 8.380 nan 0.000 0.527 116 S N -0.292 115.129 115.700 -0.465 0.000 2.502 116 S HA 0.095 4.565 4.470 0.000 0.000 0.215 116 S C 0.596 175.169 174.600 -0.046 0.000 1.009 116 S CA -0.373 57.743 58.200 -0.140 0.000 0.908 116 S CB -0.395 62.819 63.200 0.023 0.000 0.801 116 S HN 0.431 nan 8.310 nan 0.000 0.505 117 F N 1.995 121.980 119.950 0.059 0.000 3.004 117 F HA -0.161 4.367 4.527 0.000 0.000 0.264 117 F C 0.496 176.291 175.800 -0.008 0.000 0.979 117 F CA 0.124 58.132 58.000 0.015 0.000 0.896 117 F CB -1.851 37.155 39.000 0.009 0.000 0.813 117 F HN 0.254 nan 8.300 nan 0.000 0.804 118 Q N 1.007 120.842 119.800 0.059 0.000 3.141 118 Q HA 0.162 4.502 4.340 0.000 0.000 0.304 118 Q C 1.761 177.747 176.000 -0.023 0.000 1.305 118 Q CA 0.183 56.003 55.803 0.029 0.000 0.929 118 Q CB -0.274 28.478 28.738 0.023 0.000 1.701 118 Q HN 0.714 nan 8.270 nan 0.000 0.483 119 I N -0.280 120.291 120.570 0.002 0.000 2.315 119 I HA -0.366 3.804 4.170 0.000 0.000 0.251 119 I C 1.755 177.814 176.117 -0.097 0.000 1.125 119 I CA 0.874 62.140 61.300 -0.057 0.000 1.392 119 I CB -0.158 37.813 38.000 -0.048 0.000 1.065 119 I HN 0.362 nan 8.210 nan 0.000 0.424 120 N N 0.763 119.432 118.700 -0.053 0.000 2.142 120 N HA -0.161 4.579 4.740 0.000 0.000 0.186 120 N C 1.443 176.929 175.510 -0.039 0.000 1.023 120 N CA 1.372 54.394 53.050 -0.046 0.000 0.852 120 N CB -0.294 38.191 38.487 -0.003 0.000 0.998 120 N HN 0.363 nan 8.380 nan 0.000 0.424 121 D N 0.486 120.872 120.400 -0.024 0.000 2.117 121 D HA -0.078 4.562 4.640 0.000 0.000 0.197 121 D C 1.941 178.195 176.300 -0.077 0.000 0.987 121 D CA 1.015 55.005 54.000 -0.017 0.000 0.829 121 D CB -0.597 40.206 40.800 0.005 0.000 0.961 121 D HN 0.292 nan 8.370 nan 0.000 0.460 122 G N 0.942 109.665 108.800 -0.129 0.000 2.469 122 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 122 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 122 G C 1.817 176.576 174.900 -0.235 0.000 1.150 122 G CA 0.442 45.439 45.100 -0.171 0.000 0.763 122 G HN 0.257 nan 8.290 nan 0.000 0.561 123 L N -0.587 120.499 121.223 -0.227 0.000 2.109 123 L HA 0.044 4.384 4.340 0.000 0.000 0.207 123 L C 3.193 179.969 176.870 -0.155 0.000 1.086 123 L CA 0.719 55.393 54.840 -0.276 0.000 0.760 123 L CB -0.248 41.603 42.059 -0.347 0.000 0.910 123 L HN 0.140 nan 8.230 nan 0.000 0.437 124 R N 0.100 120.581 120.500 -0.032 0.000 2.070 124 R HA -0.139 4.201 4.340 0.000 0.000 0.233 124 R C 2.286 178.546 176.300 -0.067 0.000 1.137 124 R CA 1.517 57.699 56.100 0.137 0.000 0.945 124 R CB -0.466 29.951 30.300 0.194 0.000 0.845 124 R HN 0.251 nan 8.270 nan 0.000 0.430 125 I N 0.686 121.194 120.570 -0.103 0.000 2.151 125 I HA -0.327 3.843 4.170 0.000 0.000 0.243 125 I C 2.641 178.600 176.117 -0.263 0.000 1.080 125 I CA 1.527 62.740 61.300 -0.146 0.000 1.339 125 I CB -0.468 37.483 38.000 -0.083 0.000 1.039 125 I HN 0.257 nan 8.210 nan 0.000 0.409 126 A N 0.762 123.322 122.820 -0.434 0.000 1.902 126 A HA -0.247 4.073 4.320 0.000 0.000 0.217 126 A C 2.409 179.655 177.584 -0.563 0.000 1.181 126 A CA 1.968 53.467 52.037 -0.898 0.000 0.623 126 A CB -0.636 17.485 19.000 -1.465 0.000 0.818 126 A HN 0.419 nan 8.150 nan 0.000 0.443 127 R N -0.204 120.072 120.500 -0.373 0.000 2.115 127 R HA -0.068 4.272 4.340 0.000 0.000 0.226 127 R C 2.171 178.255 176.300 -0.361 0.000 1.100 127 R CA 1.719 57.685 56.100 -0.223 0.000 0.980 127 R CB -0.251 30.032 30.300 -0.028 0.000 0.875 127 R HN 0.493 nan 8.270 nan 0.000 0.445 128 K N 0.283 120.297 120.400 -0.642 0.000 2.001 128 K HA -0.156 4.164 4.320 0.000 0.000 0.208 128 K C 2.021 178.433 176.600 -0.313 0.000 1.048 128 K CA 1.417 57.240 56.287 -0.774 0.000 0.932 128 K CB -0.195 31.832 32.500 -0.788 0.000 0.715 128 K HN 0.177 nan 8.250 nan 0.000 0.437 129 L N 1.525 122.646 121.223 -0.171 0.000 2.012 129 L HA -0.179 4.161 4.340 0.000 0.000 0.210 129 L C 2.130 179.029 176.870 0.048 0.000 1.073 129 L CA 1.445 56.280 54.840 -0.009 0.000 0.748 129 L CB -0.677 41.452 42.059 0.116 0.000 0.891 129 L HN 0.222 nan 8.230 nan 0.000 0.431 130 L N -1.226 120.055 121.223 0.098 0.000 2.131 130 L HA -0.160 4.180 4.340 0.000 0.000 0.210 130 L C 2.250 179.146 176.870 0.043 0.000 1.092 130 L CA 1.582 56.496 54.840 0.123 0.000 0.759 130 L CB -0.754 41.416 42.059 0.185 0.000 0.903 130 L HN 0.407 nan 8.230 nan 0.000 0.435 131 L N -0.662 120.551 121.223 -0.018 0.000 2.005 131 L HA -0.170 4.170 4.340 0.000 0.000 0.207 131 L C 2.098 178.964 176.870 -0.007 0.000 1.072 131 L CA 1.848 56.680 54.840 -0.014 0.000 0.744 131 L CB -1.049 40.982 42.059 -0.047 0.000 0.895 131 L HN 0.269 nan 8.230 nan 0.000 0.433 132 D N -0.133 120.251 120.400 -0.027 0.000 2.116 132 D HA -0.240 4.400 4.640 0.000 0.000 0.193 132 D C 2.344 178.647 176.300 0.006 0.000 0.998 132 D CA 2.073 56.067 54.000 -0.011 0.000 0.836 132 D CB -0.242 40.546 40.800 -0.019 0.000 0.951 132 D HN 0.438 nan 8.370 nan 0.000 0.449 133 I N 0.936 121.516 120.570 0.017 0.000 2.179 133 I HA -0.236 3.934 4.170 0.000 0.000 0.242 133 I C 2.177 178.309 176.117 0.025 0.000 1.088 133 I CA 0.847 62.162 61.300 0.025 0.000 1.357 133 I CB -0.244 37.779 38.000 0.039 0.000 1.051 133 I HN 0.009 nan 8.210 nan 0.000 0.409 134 N N 0.593 119.311 118.700 0.029 0.000 2.188 134 N HA -0.215 4.525 4.740 0.000 0.000 0.184 134 N C 1.472 176.990 175.510 0.013 0.000 1.018 134 N CA 1.624 54.690 53.050 0.027 0.000 0.858 134 N CB -0.248 38.261 38.487 0.037 0.000 0.989 134 N HN 0.383 nan 8.380 nan 0.000 0.426 135 D N 0.384 120.791 120.400 0.011 0.000 2.178 135 D HA -0.010 4.630 4.640 0.000 0.000 0.202 135 D C 1.371 177.672 176.300 0.001 0.000 0.974 135 D CA 0.787 54.790 54.000 0.005 0.000 0.841 135 D CB 0.115 40.920 40.800 0.008 0.000 0.953 135 D HN -0.011 nan 8.370 nan 0.000 0.478 136 S N -1.038 114.663 115.700 0.002 0.000 2.547 136 S HA 0.132 4.602 4.470 0.000 0.000 0.235 136 S C 1.679 176.278 174.600 -0.002 0.000 0.980 136 S CA 0.756 58.955 58.200 -0.002 0.000 0.941 136 S CB 0.060 63.259 63.200 -0.002 0.000 0.763 136 S HN 0.583 nan 8.310 nan 0.000 0.532 137 G N 0.521 109.321 108.800 -0.001 0.000 2.157 137 G HA2 -0.214 3.746 3.960 0.000 0.000 0.239 137 G HA3 -0.214 3.746 3.960 0.000 0.000 0.239 137 G C -0.220 174.685 174.900 0.009 0.000 0.982 137 G CA 0.002 45.101 45.100 -0.003 0.000 0.650 137 G HN 0.442 nan 8.290 nan 0.000 0.527 138 L N 2.098 123.330 121.223 0.016 0.000 2.264 138 L HA 0.730 5.071 4.340 0.000 0.000 0.289 138 L C -2.027 174.866 176.870 0.037 0.000 1.044 138 L CA -2.616 52.239 54.840 0.026 0.000 0.807 138 L CB 0.946 43.021 42.059 0.028 0.000 1.192 138 L HN -0.095 nan 8.230 nan 0.000 0.425 139 P HA 0.380 nan 4.420 nan 0.000 0.272 139 P C -1.397 175.945 177.300 0.069 0.000 1.230 139 P CA -0.353 62.785 63.100 0.062 0.000 0.788 139 P CB 0.846 32.589 31.700 0.071 0.000 0.949 140 A N 0.930 123.805 122.820 0.091 0.000 2.384 140 A HA 0.828 5.148 4.320 0.000 0.000 0.312 140 A C -1.100 176.577 177.584 0.156 0.000 1.113 140 A CA -0.639 51.455 52.037 0.095 0.000 0.779 140 A CB 1.431 20.476 19.000 0.075 0.000 1.307 140 A HN 0.516 nan 8.150 nan 0.000 0.436 141 A N 0.100 123.029 122.820 0.181 0.000 2.386 141 A HA 0.908 5.228 4.320 0.000 0.000 0.311 141 A C -0.035 177.673 177.584 0.206 0.000 1.068 141 A CA -0.036 52.202 52.037 0.334 0.000 0.743 141 A CB 1.626 20.921 19.000 0.492 0.000 1.258 141 A HN 2.123 nan 8.150 nan 0.000 0.429 142 G N -0.028 108.738 108.800 -0.058 0.000 2.660 142 G HA2 0.556 4.516 3.960 0.000 0.000 0.294 142 G HA3 0.556 4.516 3.960 0.000 0.000 0.294 142 G C -1.254 173.092 174.900 -0.923 0.000 1.369 142 G CA -0.475 44.248 45.100 -0.628 0.000 0.912 142 G HN 0.838 nan 8.290 nan 0.000 0.479 143 E N 0.145 119.571 120.200 -1.289 0.000 2.227 143 E HA 0.440 4.790 4.350 0.000 0.000 0.282 143 E C -1.102 175.148 176.600 -0.583 0.000 1.015 143 E CA -0.602 55.343 56.400 -0.760 0.000 0.823 143 E CB 0.685 30.022 29.700 -0.605 0.000 1.081 143 E HN 0.191 nan 8.360 nan 0.000 0.396 144 F N 5.666 125.448 119.950 -0.280 0.000 2.335 144 F HA 0.173 4.700 4.527 -0.000 0.000 0.365 144 F C 0.572 176.318 175.800 -0.089 0.000 1.122 144 F CA -0.500 57.406 58.000 -0.155 0.000 1.151 144 F CB 0.897 39.812 39.000 -0.141 0.000 1.282 144 F HN 0.540 nan 8.300 nan 0.000 0.513 145 L N 1.270 122.518 121.223 0.042 0.000 2.356 145 L HA 0.241 4.581 4.340 0.000 0.000 0.193 145 L C 0.761 177.739 176.870 0.179 0.000 1.087 145 L CA 1.059 55.934 54.840 0.059 0.000 0.817 145 L CB -0.192 41.841 42.059 -0.043 0.000 1.035 145 L HN 0.359 nan 8.230 nan 0.000 0.482 146 D N -0.442 120.006 120.400 0.081 0.000 2.339 146 D HA 0.047 4.687 4.640 0.000 0.000 0.245 146 D C 0.901 177.251 176.300 0.082 0.000 1.115 146 D CA -0.228 53.811 54.000 0.064 0.000 0.917 146 D CB 1.385 42.191 40.800 0.011 0.000 1.192 146 D HN 0.112 nan 8.370 nan 0.000 0.428 147 M N 2.908 122.532 119.600 0.040 0.000 2.476 147 M HA 0.058 4.538 4.480 0.000 0.000 0.262 147 M C 1.849 178.193 176.300 0.074 0.000 1.111 147 M CA 0.448 55.765 55.300 0.028 0.000 1.127 147 M CB -0.293 32.292 32.600 -0.025 0.000 1.376 147 M HN 0.481 nan 8.290 nan 0.000 0.465 148 I N 0.097 120.717 120.570 0.084 0.000 2.494 148 I HA -0.156 4.014 4.170 0.000 0.000 0.250 148 I C 2.371 178.624 176.117 0.228 0.000 1.112 148 I CA 1.364 62.743 61.300 0.131 0.000 1.438 148 I CB -0.423 37.646 38.000 0.115 0.000 1.111 148 I HN 0.298 nan 8.210 nan 0.000 0.431 149 T N -0.875 113.781 114.554 0.170 0.000 2.803 149 T HA -0.073 4.277 4.350 0.000 0.000 0.269 149 T C -0.485 174.390 174.700 0.291 0.000 1.052 149 T CA 0.740 62.954 62.100 0.190 0.000 1.136 149 T CB -1.857 67.000 68.868 -0.017 0.000 0.864 149 T HN 0.123 nan 8.240 nan 0.000 0.467 150 P HA -0.160 nan 4.420 nan 0.000 0.218 150 P C 1.854 179.279 177.300 0.209 0.000 1.152 150 P CA 1.293 64.574 63.100 0.303 0.000 0.857 150 P CB -0.191 31.678 31.700 0.283 0.000 0.787 151 Q N -2.167 117.706 119.800 0.122 0.000 2.224 151 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 151 Q C 1.864 177.804 176.000 -0.100 0.000 0.970 151 Q CA 1.471 57.241 55.803 -0.055 0.000 0.865 151 Q CB -0.718 27.893 28.738 -0.212 0.000 0.922 151 Q HN 0.497 nan 8.270 nan 0.000 0.445 152 Y N -1.233 119.059 120.300 -0.013 0.000 2.519 152 Y HA -0.037 4.512 4.550 -0.000 0.000 0.287 152 Y C 1.581 177.476 175.900 -0.008 0.000 1.128 152 Y CA 0.442 58.525 58.100 -0.028 0.000 1.282 152 Y CB 0.417 38.848 38.460 -0.049 0.000 1.027 152 Y HN 0.005 nan 8.280 nan 0.000 0.551 153 L N -2.248 119.082 121.223 0.180 0.000 3.017 153 L HA 0.367 4.707 4.340 0.000 0.000 0.265 153 L C 2.119 179.082 176.870 0.154 0.000 1.128 153 L CA 0.506 55.426 54.840 0.134 0.000 0.984 153 L CB -0.817 41.300 42.059 0.097 0.000 1.464 153 L HN -0.006 nan 8.230 nan 0.000 0.556 154 A N 0.576 123.517 122.820 0.202 0.000 2.019 154 A HA -0.207 4.113 4.320 0.000 0.000 0.219 154 A C 1.823 179.504 177.584 0.162 0.000 1.164 154 A CA 1.890 54.079 52.037 0.253 0.000 0.644 154 A CB -0.567 18.565 19.000 0.220 0.000 0.805 154 A HN 0.590 nan 8.150 nan 0.000 0.449 155 D N 0.054 120.518 120.400 0.107 0.000 2.269 155 D HA -0.091 4.549 4.640 0.000 0.000 0.208 155 D C 1.193 177.546 176.300 0.088 0.000 0.963 155 D CA 0.671 54.719 54.000 0.080 0.000 0.864 155 D CB -0.403 40.428 40.800 0.052 0.000 0.936 155 D HN 0.481 nan 8.370 nan 0.000 0.505 156 L N -0.231 121.052 121.223 0.100 0.000 2.848 156 L HA 0.246 4.586 4.340 0.000 0.000 0.240 156 L C 0.302 177.242 176.870 0.118 0.000 1.232 156 L CA -0.133 54.765 54.840 0.096 0.000 1.031 156 L CB -0.039 42.072 42.059 0.087 0.000 1.338 156 L HN -0.105 nan 8.230 nan 0.000 0.509 157 M N -1.103 118.586 119.600 0.148 0.000 2.395 157 M HA 0.298 4.778 4.480 0.000 0.000 0.307 157 M C 0.451 176.869 176.300 0.197 0.000 1.091 157 M CA -0.006 55.402 55.300 0.179 0.000 0.919 157 M CB 2.051 34.795 32.600 0.241 0.000 1.662 157 M HN -0.175 nan 8.290 nan 0.000 0.440 158 S N 1.105 116.936 115.700 0.220 0.000 2.523 158 S HA 0.176 4.646 4.470 0.000 0.000 0.217 158 S C -0.525 174.280 174.600 0.342 0.000 0.996 158 S CA -0.256 58.082 58.200 0.229 0.000 0.921 158 S CB 0.568 63.878 63.200 0.183 0.000 0.829 158 S HN 0.725 nan 8.310 nan 0.000 0.495 159 W N 0.004 121.377 121.300 0.122 0.000 3.571 159 W HA 0.558 5.218 4.660 0.000 0.000 0.294 159 W C -1.115 175.508 176.519 0.173 0.000 1.257 159 W CA -0.588 56.832 57.345 0.124 0.000 1.206 159 W CB 0.662 30.188 29.460 0.110 0.000 1.325 159 W HN -0.004 nan 8.180 nan 0.000 0.546 160 G N 1.899 110.475 108.800 -0.374 0.000 2.524 160 G HA2 0.796 4.756 3.960 0.000 0.000 0.310 160 G HA3 0.796 4.756 3.960 0.000 0.000 0.310 160 G C -1.744 172.517 174.900 -1.066 0.000 1.279 160 G CA -0.485 44.467 45.100 -0.246 0.000 0.974 160 G HN 0.944 nan 8.290 nan 0.000 0.484 161 A N 1.159 123.594 122.820 -0.642 0.000 2.340 161 A HA 0.786 5.106 4.320 0.000 0.000 0.331 161 A C -0.736 176.627 177.584 -0.368 0.000 1.140 161 A CA -0.606 51.081 52.037 -0.584 0.000 0.801 161 A CB 1.109 20.024 19.000 -0.142 0.000 1.234 161 A HN 0.521 nan 8.150 nan 0.000 0.469 162 I N 2.140 122.442 120.570 -0.447 0.000 2.378 162 I HA 0.378 4.548 4.170 0.000 0.000 0.291 162 I C 1.043 177.059 176.117 -0.168 0.000 0.992 162 I CA -0.249 60.869 61.300 -0.303 0.000 1.154 162 I CB 0.772 38.563 38.000 -0.348 0.000 1.315 162 I HN 0.779 nan 8.210 nan 0.000 0.448 163 G N 3.687 112.394 108.800 -0.156 0.000 2.606 163 G HA2 0.368 4.328 3.960 0.000 0.000 0.252 163 G HA3 0.368 4.328 3.960 0.000 0.000 0.252 163 G C 0.985 175.840 174.900 -0.075 0.000 1.206 163 G CA 0.184 45.221 45.100 -0.106 0.000 0.861 163 G HN 0.768 nan 8.290 nan 0.000 0.561 164 A N 0.725 123.508 122.820 -0.062 0.000 1.917 164 A HA -0.151 4.169 4.320 0.000 0.000 0.219 164 A C 2.355 179.913 177.584 -0.044 0.000 1.182 164 A CA 1.663 53.677 52.037 -0.038 0.000 0.633 164 A CB -0.319 18.653 19.000 -0.046 0.000 0.819 164 A HN 0.675 nan 8.150 nan 0.000 0.448 165 R N -0.804 119.657 120.500 -0.065 0.000 2.316 165 R HA -0.017 4.323 4.340 0.000 0.000 0.202 165 R C 0.994 177.243 176.300 -0.085 0.000 1.029 165 R CA 1.364 57.427 56.100 -0.061 0.000 1.018 165 R CB -0.166 30.099 30.300 -0.058 0.000 0.888 165 R HN 0.726 nan 8.270 nan 0.000 0.471 166 T N -5.571 108.901 114.554 -0.137 0.000 3.087 166 T HA 0.117 4.467 4.350 0.000 0.000 0.283 166 T C 1.387 176.030 174.700 -0.095 0.000 0.956 166 T CA -0.285 61.683 62.100 -0.219 0.000 0.894 166 T CB 0.642 69.094 68.868 -0.694 0.000 1.160 166 T HN -0.165 nan 8.240 nan 0.000 0.532 167 T N 2.411 116.963 114.554 -0.004 0.000 2.759 167 T HA -0.075 4.275 4.350 0.000 0.000 0.269 167 T C 1.628 176.326 174.700 -0.003 0.000 1.042 167 T CA 1.634 63.795 62.100 0.102 0.000 1.140 167 T CB -0.184 68.751 68.868 0.111 0.000 0.864 167 T HN 0.557 nan 8.240 nan 0.000 0.455 168 E N 0.806 120.994 120.200 -0.020 0.000 2.358 168 E HA 0.030 4.380 4.350 0.000 0.000 0.195 168 E C 0.784 177.375 176.600 -0.015 0.000 1.010 168 E CA -0.118 56.260 56.400 -0.038 0.000 0.856 168 E CB 0.124 29.807 29.700 -0.028 0.000 0.795 168 E HN 0.253 nan 8.360 nan 0.000 0.504 169 S N 0.732 116.453 115.700 0.034 0.000 2.498 169 S HA -0.063 4.407 4.470 0.000 0.000 0.281 169 S C 0.900 175.518 174.600 0.030 0.000 1.265 169 S CA -0.155 58.090 58.200 0.074 0.000 1.071 169 S CB 1.122 64.467 63.200 0.242 0.000 0.894 169 S HN 0.334 nan 8.310 nan 0.000 0.491 170 Q N 3.933 123.715 119.800 -0.031 0.000 2.135 170 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 170 Q C 1.763 177.655 176.000 -0.181 0.000 0.981 170 Q CA 1.850 57.600 55.803 -0.087 0.000 0.856 170 Q CB -0.131 28.571 28.738 -0.060 0.000 0.902 170 Q HN 0.795 nan 8.270 nan 0.000 0.425 171 V N 0.259 120.057 119.914 -0.193 0.000 2.332 171 V HA -0.302 3.818 4.120 0.000 0.000 0.248 171 V C 1.627 177.443 176.094 -0.464 0.000 1.055 171 V CA 2.383 64.475 62.300 -0.348 0.000 1.038 171 V CB -0.479 31.160 31.823 -0.306 0.000 0.651 171 V HN 0.495 nan 8.190 nan 0.000 0.450 172 H N -0.449 118.529 119.070 -0.154 0.000 2.343 172 H HA -0.001 4.555 4.556 -0.000 0.000 0.303 172 H C 2.485 177.743 175.328 -0.115 0.000 1.068 172 H CA 1.351 57.333 56.048 -0.111 0.000 1.359 172 H CB -0.080 29.666 29.762 -0.027 0.000 1.402 172 H HN 0.289 nan 8.280 nan 0.000 0.515 173 R N 0.772 121.272 120.500 0.001 0.000 2.127 173 R HA -0.137 4.203 4.340 0.000 0.000 0.238 173 R C 1.908 177.986 176.300 -0.370 0.000 1.134 173 R CA 1.485 57.535 56.100 -0.084 0.000 0.975 173 R CB -0.089 30.111 30.300 -0.166 0.000 0.865 173 R HN 0.547 nan 8.270 nan 0.000 0.447 174 E N 0.591 120.435 120.200 -0.595 0.000 2.047 174 E HA -0.182 4.168 4.350 0.000 0.000 0.191 174 E C 1.933 178.084 176.600 -0.749 0.000 0.987 174 E CA 0.841 56.651 56.400 -0.985 0.000 0.799 174 E CB -0.126 28.728 29.700 -1.409 0.000 0.752 174 E HN 0.088 nan 8.360 nan 0.000 0.449 175 L N 1.347 122.233 121.223 -0.561 0.000 2.013 175 L HA -0.206 4.134 4.340 0.000 0.000 0.212 175 L C 2.253 178.986 176.870 -0.228 0.000 1.073 175 L CA 2.244 56.913 54.840 -0.284 0.000 0.753 175 L CB -0.717 41.206 42.059 -0.226 0.000 0.890 175 L HN 0.065 nan 8.230 nan 0.000 0.432 176 A N -1.063 121.622 122.820 -0.225 0.000 1.978 176 A HA -0.211 4.109 4.320 0.000 0.000 0.220 176 A C 2.393 179.897 177.584 -0.133 0.000 1.170 176 A CA 1.906 53.814 52.037 -0.215 0.000 0.636 176 A CB -1.093 17.858 19.000 -0.081 0.000 0.810 176 A HN 0.697 nan 8.150 nan 0.000 0.448 177 S N -1.333 114.305 115.700 -0.103 0.000 2.515 177 S HA 0.180 4.650 4.470 0.000 0.000 0.231 177 S C 1.354 175.972 174.600 0.030 0.000 0.987 177 S CA 0.954 59.148 58.200 -0.010 0.000 0.936 177 S CB -0.250 62.976 63.200 0.043 0.000 0.766 177 S HN 0.747 nan 8.310 nan 0.000 0.528 178 G N 0.481 109.293 108.800 0.019 0.000 3.735 178 G HA2 0.465 4.425 3.960 0.000 0.000 0.283 178 G HA3 0.465 4.425 3.960 0.000 0.000 0.283 178 G C -0.026 174.849 174.900 -0.043 0.000 1.007 178 G CA -0.510 44.611 45.100 0.034 0.000 0.821 178 G HN 0.394 nan 8.290 nan 0.000 0.505 179 L N 0.951 122.095 121.223 -0.131 0.000 2.395 179 L HA 0.215 4.555 4.340 0.000 0.000 0.269 179 L C 1.402 178.203 176.870 -0.114 0.000 1.133 179 L CA -0.450 54.268 54.840 -0.203 0.000 0.812 179 L CB 1.682 43.484 42.059 -0.427 0.000 1.125 179 L HN 0.031 nan 8.230 nan 0.000 0.452 180 S N 0.071 115.732 115.700 -0.066 0.000 2.561 180 S HA -0.012 4.458 4.470 0.000 0.000 0.225 180 S C 0.376 174.980 174.600 0.006 0.000 0.977 180 S CA -0.240 57.953 58.200 -0.010 0.000 0.926 180 S CB -0.365 62.847 63.200 0.020 0.000 0.769 180 S HN 0.775 nan 8.310 nan 0.000 0.533 181 C N 0.523 119.809 119.300 -0.024 0.000 2.401 181 C HA 0.744 5.204 4.460 0.000 0.000 0.356 181 C C -2.979 171.991 174.990 -0.034 0.000 1.192 181 C CA -3.121 55.911 59.018 0.025 0.000 2.028 181 C CB 0.497 28.284 27.740 0.079 0.000 2.344 181 C HN 0.054 nan 8.230 nan 0.000 0.525 182 P HA 0.331 nan 4.420 nan 0.000 0.268 182 P C -0.737 176.380 177.300 -0.306 0.000 1.208 182 P CA 0.140 63.236 63.100 -0.007 0.000 0.777 182 P CB 0.431 32.266 31.700 0.224 0.000 0.875 183 V N 1.890 121.556 119.914 -0.414 0.000 2.876 183 V HA 0.752 4.872 4.120 0.000 0.000 0.312 183 V C 0.409 175.988 176.094 -0.858 0.000 1.085 183 V CA -0.477 61.348 62.300 -0.792 0.000 0.945 183 V CB 2.312 33.714 31.823 -0.702 0.000 1.017 183 V HN 0.712 nan 8.190 nan 0.000 0.428 184 G N 1.860 110.004 108.800 -1.095 0.000 2.495 184 G HA2 0.713 4.673 3.960 0.000 0.000 0.318 184 G HA3 0.713 4.673 3.960 0.000 0.000 0.318 184 G C -1.558 172.939 174.900 -0.670 0.000 1.257 184 G CA -0.399 44.166 45.100 -0.891 0.000 0.962 184 G HN 0.393 nan 8.290 nan 0.000 0.483 185 F N 2.198 121.995 119.950 -0.256 0.000 2.402 185 F HA 0.378 4.905 4.527 0.000 0.000 0.355 185 F C 0.774 176.539 175.800 -0.059 0.000 1.123 185 F CA -1.007 56.907 58.000 -0.144 0.000 1.021 185 F CB 1.951 40.876 39.000 -0.124 0.000 1.160 185 F HN -0.018 nan 8.300 nan 0.000 0.451 186 K N 2.632 123.097 120.400 0.108 0.000 2.382 186 K HA 0.067 4.387 4.320 0.000 0.000 0.275 186 K C -0.050 176.605 176.600 0.092 0.000 1.009 186 K CA -0.207 56.135 56.287 0.091 0.000 0.970 186 K CB 0.414 32.934 32.500 0.033 0.000 0.934 186 K HN 0.727 nan 8.250 nan 0.000 0.479 187 N N -0.614 118.132 118.700 0.077 0.000 2.326 187 N HA 0.114 4.854 4.740 0.000 0.000 0.239 187 N C 0.476 176.003 175.510 0.028 0.000 1.301 187 N CA -0.396 52.684 53.050 0.050 0.000 0.909 187 N CB 0.208 38.722 38.487 0.043 0.000 1.156 187 N HN 0.469 nan 8.380 nan 0.000 0.462 188 G N -1.642 107.166 108.800 0.014 0.000 2.572 188 G HA2 0.167 4.127 3.960 0.000 0.000 0.261 188 G HA3 0.167 4.127 3.960 0.000 0.000 0.261 188 G C 0.680 175.582 174.900 0.004 0.000 1.197 188 G CA -0.543 44.559 45.100 0.004 0.000 0.870 188 G HN 0.626 nan 8.290 nan 0.000 0.548 189 T N 0.365 114.919 114.554 -0.001 0.000 2.760 189 T HA -0.206 4.144 4.350 0.000 0.000 0.269 189 T C 1.888 176.594 174.700 0.011 0.000 1.047 189 T CA 1.973 64.076 62.100 0.004 0.000 1.139 189 T CB -0.143 68.725 68.868 0.001 0.000 0.855 189 T HN 0.796 nan 8.240 nan 0.000 0.471 190 D N -0.189 120.216 120.400 0.009 0.000 2.349 190 D HA 0.167 4.807 4.640 0.000 0.000 0.215 190 D C 1.618 177.924 176.300 0.009 0.000 1.016 190 D CA 0.946 54.952 54.000 0.010 0.000 0.870 190 D CB 0.023 40.828 40.800 0.008 0.000 0.917 190 D HN 0.533 nan 8.370 nan 0.000 0.524 191 G N 0.297 109.101 108.800 0.008 0.000 2.253 191 G HA2 -0.232 3.728 3.960 0.000 0.000 0.209 191 G HA3 -0.232 3.728 3.960 0.000 0.000 0.209 191 G C 0.435 175.340 174.900 0.008 0.000 0.997 191 G CA 0.054 45.156 45.100 0.004 0.000 0.640 191 G HN 0.343 nan 8.290 nan 0.000 0.496 192 T N 3.007 117.566 114.554 0.009 0.000 2.778 192 T HA 0.229 4.580 4.350 0.000 0.000 0.282 192 T C 1.843 176.549 174.700 0.010 0.000 0.983 192 T CA 0.317 62.422 62.100 0.008 0.000 1.193 192 T CB 0.644 69.514 68.868 0.002 0.000 0.938 192 T HN 0.191 nan 8.240 nan 0.000 0.523 193 I N 3.029 123.608 120.570 0.015 0.000 2.500 193 I HA -0.011 4.159 4.170 0.000 0.000 0.252 193 I C 2.026 178.146 176.117 0.005 0.000 1.142 193 I CA 1.109 62.421 61.300 0.020 0.000 1.451 193 I CB -0.729 37.290 38.000 0.031 0.000 1.093 193 I HN 0.519 nan 8.210 nan 0.000 0.430 194 K N 1.189 121.588 120.400 -0.003 0.000 2.097 194 K HA -0.106 4.214 4.320 0.000 0.000 0.206 194 K C 2.059 178.636 176.600 -0.039 0.000 1.049 194 K CA 1.279 57.556 56.287 -0.016 0.000 0.933 194 K CB -0.904 31.589 32.500 -0.011 0.000 0.717 194 K HN 0.366 nan 8.250 nan 0.000 0.442 195 V N -1.420 118.471 119.914 -0.039 0.000 2.427 195 V HA -0.110 4.010 4.120 0.000 0.000 0.248 195 V C 2.164 178.190 176.094 -0.115 0.000 1.051 195 V CA 1.701 63.962 62.300 -0.066 0.000 1.048 195 V CB -1.017 30.779 31.823 -0.045 0.000 0.666 195 V HN 0.206 nan 8.190 nan 0.000 0.456 196 A N 0.773 123.546 122.820 -0.079 0.000 1.897 196 A HA 0.056 4.376 4.320 0.000 0.000 0.215 196 A C 2.208 179.701 177.584 -0.152 0.000 1.181 196 A CA 1.759 53.737 52.037 -0.098 0.000 0.620 196 A CB -0.599 18.416 19.000 0.025 0.000 0.821 196 A HN 0.537 nan 8.150 nan 0.000 0.443 197 I N 0.158 120.681 120.570 -0.079 0.000 2.163 197 I HA -0.282 3.888 4.170 0.000 0.000 0.243 197 I C 1.908 177.952 176.117 -0.121 0.000 1.085 197 I CA 1.662 62.921 61.300 -0.067 0.000 1.347 197 I CB -0.564 37.418 38.000 -0.029 0.000 1.044 197 I HN 0.280 nan 8.210 nan 0.000 0.408 198 D N 1.123 121.443 120.400 -0.132 0.000 2.123 198 D HA -0.164 4.476 4.640 0.000 0.000 0.196 198 D C 2.258 178.415 176.300 -0.238 0.000 0.992 198 D CA 1.655 55.570 54.000 -0.143 0.000 0.833 198 D CB -0.210 40.522 40.800 -0.114 0.000 0.954 198 D HN 0.365 nan 8.370 nan 0.000 0.455 199 A N 0.684 123.265 122.820 -0.399 0.000 1.940 199 A HA -0.165 4.155 4.320 0.000 0.000 0.219 199 A C 2.385 179.450 177.584 -0.864 0.000 1.176 199 A CA 1.000 52.572 52.037 -0.775 0.000 0.631 199 A CB -0.692 17.523 19.000 -1.308 0.000 0.814 199 A HN 0.209 nan 8.150 nan 0.000 0.446 200 I N -0.245 119.989 120.570 -0.560 0.000 2.202 200 I HA -0.231 3.939 4.170 0.000 0.000 0.242 200 I C 2.223 178.274 176.117 -0.110 0.000 1.091 200 I CA 1.112 62.285 61.300 -0.211 0.000 1.368 200 I CB -0.424 37.550 38.000 -0.043 0.000 1.058 200 I HN 0.280 nan 8.210 nan 0.000 0.410 201 N N 1.057 119.692 118.700 -0.108 0.000 2.166 201 N HA -0.145 4.595 4.740 0.000 0.000 0.186 201 N C 1.874 177.364 175.510 -0.034 0.000 1.019 201 N CA 1.666 54.685 53.050 -0.052 0.000 0.856 201 N CB -0.288 38.169 38.487 -0.050 0.000 0.993 201 N HN 0.370 nan 8.380 nan 0.000 0.426 202 A N 0.908 123.685 122.820 -0.070 0.000 1.873 202 A HA 0.060 4.380 4.320 0.000 0.000 0.215 202 A C 2.322 179.974 177.584 0.115 0.000 1.186 202 A CA 1.843 53.888 52.037 0.013 0.000 0.616 202 A CB -0.812 18.157 19.000 -0.053 0.000 0.823 202 A HN 0.305 nan 8.150 nan 0.000 0.442 203 A N -0.545 122.274 122.820 -0.003 0.000 2.015 203 A HA 0.174 4.494 4.320 0.000 0.000 0.219 203 A C 2.252 179.893 177.584 0.095 0.000 1.163 203 A CA 1.619 53.687 52.037 0.052 0.000 0.646 203 A CB -1.166 17.928 19.000 0.156 0.000 0.806 203 A HN 0.748 nan 8.150 nan 0.000 0.448 204 G N -0.610 108.233 108.800 0.073 0.000 2.509 204 G HA2 0.266 4.226 3.960 0.000 0.000 0.218 204 G HA3 0.266 4.226 3.960 0.000 0.000 0.218 204 G C 0.709 175.653 174.900 0.073 0.000 1.124 204 G CA 0.829 45.966 45.100 0.062 0.000 0.776 204 G HN 0.830 nan 8.290 nan 0.000 0.547 205 A N 0.277 123.161 122.820 0.108 0.000 2.279 205 A HA 0.718 5.038 4.320 0.000 0.000 0.303 205 A C -2.457 175.187 177.584 0.100 0.000 1.108 205 A CA -1.504 50.563 52.037 0.050 0.000 0.830 205 A CB 0.965 19.929 19.000 -0.060 0.000 1.106 205 A HN 0.087 nan 8.150 nan 0.000 0.493 206 P HA 0.247 nan 4.420 nan 0.000 0.268 206 P C -0.665 176.636 177.300 0.002 0.000 1.205 206 P CA 0.471 63.614 63.100 0.072 0.000 0.771 206 P CB 0.373 32.088 31.700 0.025 0.000 0.858 207 H N -0.190 118.953 119.070 0.123 0.000 2.865 207 H HA 0.446 5.002 4.556 -0.000 0.000 0.372 207 H C -0.867 174.595 175.328 0.223 0.000 1.173 207 H CA -0.618 55.543 56.048 0.188 0.000 1.147 207 H CB 2.203 32.116 29.762 0.251 0.000 1.805 207 H HN 0.428 nan 8.280 nan 0.000 0.553 208 C N 4.264 123.764 119.300 0.333 0.000 2.441 208 C HA 0.743 5.203 4.460 0.000 0.000 0.318 208 C C -1.146 174.004 174.990 0.268 0.000 1.222 208 C CA -0.400 58.706 59.018 0.147 0.000 1.474 208 C CB -1.375 26.400 27.740 0.058 0.000 2.125 208 C HN 0.730 nan 8.230 nan 0.000 0.479 209 F N 3.330 123.299 119.950 0.033 0.000 2.877 209 F HA 0.705 5.232 4.527 0.000 0.000 0.319 209 F C -1.939 173.865 175.800 0.006 0.000 1.174 209 F CA -1.435 56.576 58.000 0.018 0.000 0.903 209 F CB 0.661 39.666 39.000 0.009 0.000 1.357 209 F HN 0.360 nan 8.300 nan 0.000 0.472 210 L N 1.759 123.099 121.223 0.195 0.000 2.309 210 L HA 0.756 5.096 4.340 0.000 0.000 0.282 210 L C -0.094 176.860 176.870 0.141 0.000 1.036 210 L CA -0.573 54.308 54.840 0.068 0.000 0.806 210 L CB 1.446 43.550 42.059 0.075 0.000 1.220 210 L HN 0.815 nan 8.230 nan 0.000 0.429 211 S N 1.252 116.970 115.700 0.031 0.000 2.705 211 S HA 0.690 5.160 4.470 0.000 0.000 0.280 211 S C -1.190 173.433 174.600 0.038 0.000 1.174 211 S CA -0.453 57.791 58.200 0.074 0.000 0.823 211 S CB 2.182 65.424 63.200 0.071 0.000 1.162 211 S HN 0.211 nan 8.310 nan 0.000 0.487 212 V N 2.759 122.699 119.914 0.044 0.000 2.435 212 V HA 0.500 4.620 4.120 0.000 0.000 0.290 212 V C 0.728 176.823 176.094 0.002 0.000 1.030 212 V CA -0.551 61.770 62.300 0.034 0.000 0.881 212 V CB 1.146 32.993 31.823 0.039 0.000 0.983 212 V HN 1.047 nan 8.190 nan 0.000 0.445 213 T N 1.560 116.124 114.554 0.016 0.000 2.788 213 T HA 0.256 4.606 4.350 0.000 0.000 0.280 213 T C 1.029 175.657 174.700 -0.121 0.000 0.984 213 T CA -0.505 61.603 62.100 0.014 0.000 0.972 213 T CB 0.696 69.667 68.868 0.171 0.000 1.039 213 T HN 0.538 nan 8.240 nan 0.000 0.530 214 K N -0.201 120.072 120.400 -0.211 0.000 2.286 214 K HA -0.075 4.245 4.320 0.000 0.000 0.203 214 K C 1.061 177.187 176.600 -0.790 0.000 1.045 214 K CA 1.583 57.550 56.287 -0.534 0.000 0.935 214 K CB -0.183 31.963 32.500 -0.589 0.000 0.737 214 K HN 0.698 nan 8.250 nan 0.000 0.460 215 W N -0.018 121.111 121.300 -0.285 0.000 3.353 215 W HA 0.214 4.874 4.660 -0.000 0.000 0.304 215 W C 0.968 177.093 176.519 -0.657 0.000 1.273 215 W CA 0.290 57.373 57.345 -0.436 0.000 1.773 215 W CB 0.180 29.368 29.460 -0.453 0.000 1.095 215 W HN 0.123 nan 8.180 nan 0.000 0.676 216 G N 0.795 109.402 108.800 -0.322 0.000 2.160 216 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 216 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 216 G C -0.323 174.530 174.900 -0.079 0.000 1.022 216 G CA -0.021 44.969 45.100 -0.184 0.000 0.741 216 G HN 0.537 nan 8.290 nan 0.000 0.508 217 H N -0.148 118.977 119.070 0.092 0.000 2.538 217 H HA 0.613 5.169 4.556 -0.000 0.000 0.353 217 H C 0.537 175.895 175.328 0.050 0.000 1.109 217 H CA -0.471 55.619 56.048 0.071 0.000 1.192 217 H CB 1.613 31.420 29.762 0.075 0.000 1.555 217 H HN 0.345 nan 8.280 nan 0.000 0.518 218 S N 1.755 117.549 115.700 0.156 0.000 2.579 218 S HA 0.660 5.130 4.470 0.000 0.000 0.275 218 S C 0.200 174.842 174.600 0.069 0.000 1.345 218 S CA -0.306 57.946 58.200 0.087 0.000 1.031 218 S CB 1.289 64.526 63.200 0.061 0.000 0.892 218 S HN 0.827 nan 8.310 nan 0.000 0.529 219 A N 1.420 124.258 122.820 0.030 0.000 2.557 219 A HA 0.702 5.022 4.320 0.000 0.000 0.292 219 A C -1.165 176.392 177.584 -0.045 0.000 1.139 219 A CA -1.035 51.002 52.037 0.001 0.000 0.665 219 A CB 0.595 19.601 19.000 0.010 0.000 1.285 219 A HN 0.791 nan 8.150 nan 0.000 0.433 220 I N 0.592 121.122 120.570 -0.067 0.000 2.385 220 I HA 0.513 4.683 4.170 0.000 0.000 0.294 220 I C -0.768 175.242 176.117 -0.179 0.000 0.988 220 I CA -0.717 60.517 61.300 -0.110 0.000 1.265 220 I CB 1.656 39.615 38.000 -0.068 0.000 1.388 220 I HN 0.280 nan 8.210 nan 0.000 0.480 221 V N 5.719 125.429 119.914 -0.340 0.000 2.588 221 V HA 0.353 4.473 4.120 0.000 0.000 0.304 221 V C -0.679 175.171 176.094 -0.407 0.000 1.042 221 V CA -0.741 61.306 62.300 -0.422 0.000 0.877 221 V CB 2.003 33.421 31.823 -0.675 0.000 0.996 221 V HN 0.719 nan 8.190 nan 0.000 0.425 222 N N 2.069 120.645 118.700 -0.206 0.000 2.392 222 N HA 0.642 5.382 4.740 0.000 0.000 0.283 222 N C -0.213 175.270 175.510 -0.044 0.000 1.003 222 N CA -0.579 52.414 53.050 -0.095 0.000 0.892 222 N CB 1.937 40.399 38.487 -0.042 0.000 1.193 222 N HN 0.803 nan 8.380 nan 0.000 0.487 223 T N -2.100 112.485 114.554 0.051 0.000 2.936 223 T HA 0.378 4.728 4.350 0.000 0.000 0.282 223 T C 1.004 175.758 174.700 0.090 0.000 1.003 223 T CA -0.684 61.472 62.100 0.094 0.000 1.005 223 T CB 1.310 70.306 68.868 0.213 0.000 1.097 223 T HN 0.394 nan 8.240 nan 0.000 0.532 224 S N -0.799 114.945 115.700 0.073 0.000 2.503 224 S HA 0.533 5.003 4.470 0.000 0.000 0.215 224 S C 1.233 175.877 174.600 0.072 0.000 1.003 224 S CA -0.041 58.194 58.200 0.059 0.000 0.910 224 S CB -0.748 62.477 63.200 0.041 0.000 0.790 224 S HN 2.013 nan 8.310 nan 0.000 0.514 225 G N 1.311 110.169 108.800 0.097 0.000 2.712 225 G HA2 -0.019 3.941 3.960 0.000 0.000 0.686 225 G HA3 -0.019 3.941 3.960 0.000 0.000 0.686 225 G C -1.245 173.687 174.900 0.055 0.000 1.181 225 G CA -0.645 44.511 45.100 0.095 0.000 0.762 225 G HN 0.417 nan 8.290 nan 0.000 0.641 226 N N 0.659 119.386 118.700 0.045 0.000 2.524 226 N HA 0.538 5.278 4.740 0.000 0.000 0.261 226 N C 1.333 176.854 175.510 0.018 0.000 0.998 226 N CA 0.434 53.494 53.050 0.016 0.000 0.915 226 N CB 1.257 39.737 38.487 -0.011 0.000 1.187 226 N HN 1.043 nan 8.380 nan 0.000 0.507 227 G N 1.408 110.210 108.800 0.003 0.000 2.534 227 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 227 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 227 G C 0.155 175.042 174.900 -0.021 0.000 1.128 227 G CA 0.285 45.383 45.100 -0.005 0.000 0.784 227 G HN 0.561 nan 8.290 nan 0.000 0.542 228 D N 0.641 121.016 120.400 -0.041 0.000 2.896 228 D HA 0.305 4.945 4.640 0.000 0.000 0.240 228 D C -0.247 176.077 176.300 0.041 0.000 1.193 228 D CA -0.025 53.960 54.000 -0.024 0.000 0.983 228 D CB 0.194 40.953 40.800 -0.069 0.000 1.074 228 D HN 0.006 nan 8.370 nan 0.000 0.496 229 C N 0.627 119.971 119.300 0.074 0.000 2.561 229 C HA 0.720 5.180 4.460 0.000 0.000 0.319 229 C C -0.044 175.036 174.990 0.150 0.000 1.198 229 C CA -0.755 58.302 59.018 0.066 0.000 1.665 229 C CB 1.138 28.972 27.740 0.157 0.000 2.258 229 C HN 0.682 nan 8.230 nan 0.000 0.493 230 H N -0.605 118.564 119.070 0.165 0.000 2.990 230 H HA 0.720 5.276 4.556 0.000 0.000 0.336 230 H C -1.068 174.388 175.328 0.214 0.000 1.306 230 H CA -0.893 55.257 56.048 0.171 0.000 1.118 230 H CB 0.648 30.507 29.762 0.162 0.000 1.856 230 H HN 0.685 nan 8.280 nan 0.000 0.538 231 I N 1.023 121.745 120.570 0.254 0.000 2.886 231 I HA 0.407 4.577 4.170 0.000 0.000 0.299 231 I C -0.775 175.528 176.117 0.309 0.000 1.044 231 I CA -0.973 60.455 61.300 0.214 0.000 1.310 231 I CB 0.491 38.592 38.000 0.169 0.000 1.441 231 I HN 0.594 nan 8.210 nan 0.000 0.578 232 I N 6.957 127.668 120.570 0.235 0.000 2.468 232 I HA 0.188 4.358 4.170 0.000 0.000 0.284 232 I C -1.176 175.052 176.117 0.185 0.000 1.038 232 I CA -0.743 60.711 61.300 0.257 0.000 1.083 232 I CB 1.540 39.696 38.000 0.259 0.000 1.223 232 I HN 0.325 nan 8.210 nan 0.000 0.443 233 L N 7.244 128.572 121.223 0.176 0.000 2.385 233 L HA 0.246 4.586 4.340 0.000 0.000 0.281 233 L C 1.203 178.168 176.870 0.158 0.000 1.106 233 L CA 0.506 55.429 54.840 0.140 0.000 0.856 233 L CB 0.064 42.204 42.059 0.135 0.000 1.186 233 L HN 0.577 nan 8.230 nan 0.000 0.453 234 R N 3.042 123.620 120.500 0.130 0.000 2.565 234 R HA 0.345 4.685 4.340 0.000 0.000 0.347 234 R C 0.175 176.558 176.300 0.138 0.000 1.010 234 R CA 0.524 56.719 56.100 0.159 0.000 1.126 234 R CB 0.153 30.530 30.300 0.128 0.000 1.331 234 R HN 0.713 nan 8.270 nan 0.000 0.552 235 G N -0.414 108.435 108.800 0.082 0.000 2.781 235 G HA2 -0.043 3.917 3.960 0.000 0.000 0.683 235 G HA3 -0.043 3.917 3.960 0.000 0.000 0.683 235 G C -0.172 174.740 174.900 0.020 0.000 1.390 235 G CA -0.404 44.718 45.100 0.038 0.000 0.850 235 G HN 0.584 nan 8.290 nan 0.000 0.557 236 G N -1.009 107.792 108.800 0.001 0.000 3.433 236 G HA2 0.558 4.518 3.960 0.000 0.000 0.173 236 G HA3 0.558 4.518 3.960 0.000 0.000 0.173 236 G C 0.869 175.778 174.900 0.015 0.000 1.196 236 G CA 0.641 45.746 45.100 0.009 0.000 1.062 236 G HN 0.784 nan 8.290 nan 0.000 0.699 237 K N 0.697 121.104 120.400 0.012 0.000 2.288 237 K HA 0.101 4.421 4.320 0.000 0.000 0.201 237 K C 0.501 177.110 176.600 0.015 0.000 1.048 237 K CA 1.167 57.464 56.287 0.016 0.000 0.956 237 K CB 0.054 32.563 32.500 0.016 0.000 0.746 237 K HN 0.613 nan 8.250 nan 0.000 0.461 238 E N -0.230 119.972 120.200 0.004 0.000 2.429 238 E HA 0.341 4.691 4.350 0.000 0.000 0.276 238 E C -2.983 173.586 176.600 -0.051 0.000 0.953 238 E CA -2.717 53.681 56.400 -0.004 0.000 0.787 238 E CB 1.528 31.236 29.700 0.014 0.000 1.307 238 E HN -0.317 nan 8.360 nan 0.000 0.458 239 P HA -0.013 nan 4.420 nan 0.000 0.264 239 P C -0.674 176.341 177.300 -0.475 0.000 1.179 239 P CA 0.197 63.183 63.100 -0.190 0.000 0.763 239 P CB 0.241 31.796 31.700 -0.240 0.000 0.806 240 N N 0.922 119.332 118.700 -0.484 0.000 2.433 240 N HA 0.019 4.759 4.740 0.000 0.000 0.270 240 N C 0.185 175.481 175.510 -0.356 0.000 1.354 240 N CA -0.439 52.106 53.050 -0.842 0.000 0.889 240 N CB -0.760 37.428 38.487 -0.498 0.000 1.285 240 N HN 0.382 nan 8.380 nan 0.000 0.503 241 Y N -1.637 118.601 120.300 -0.104 0.000 2.523 241 Y HA 0.474 5.024 4.550 0.000 0.000 0.279 241 Y C 0.152 176.099 175.900 0.078 0.000 1.139 241 Y CA -0.959 57.152 58.100 0.017 0.000 1.296 241 Y CB -0.491 37.975 38.460 0.011 0.000 1.045 241 Y HN -0.096 nan 8.280 nan 0.000 0.538 242 S N 0.906 116.650 115.700 0.073 0.000 2.600 242 S HA 0.425 4.895 4.470 0.000 0.000 0.265 242 S C 1.629 176.318 174.600 0.149 0.000 1.325 242 S CA -0.208 58.086 58.200 0.156 0.000 1.002 242 S CB 1.267 64.498 63.200 0.051 0.000 0.921 242 S HN 0.561 nan 8.310 nan 0.000 0.554 243 A N 2.382 125.260 122.820 0.097 0.000 1.884 243 A HA -0.240 4.080 4.320 0.000 0.000 0.219 243 A C 2.212 179.821 177.584 0.043 0.000 1.197 243 A CA 1.986 54.063 52.037 0.067 0.000 0.637 243 A CB -0.774 18.250 19.000 0.040 0.000 0.827 243 A HN 0.824 nan 8.150 nan 0.000 0.450 244 K N -0.430 119.963 120.400 -0.011 0.000 2.057 244 K HA -0.212 4.108 4.320 0.000 0.000 0.207 244 K C 1.742 178.329 176.600 -0.021 0.000 1.049 244 K CA 1.965 58.220 56.287 -0.054 0.000 0.931 244 K CB -1.181 31.234 32.500 -0.142 0.000 0.714 244 K HN 0.633 nan 8.250 nan 0.000 0.440 245 H N 1.152 120.213 119.070 -0.014 0.000 2.290 245 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 245 H C 2.435 177.775 175.328 0.020 0.000 1.087 245 H CA 1.835 57.878 56.048 -0.009 0.000 1.291 245 H CB -0.331 29.411 29.762 -0.033 0.000 1.369 245 H HN 0.023 nan 8.280 nan 0.000 0.492 246 V N 1.270 121.290 119.914 0.177 0.000 2.324 246 V HA -0.298 3.822 4.120 0.000 0.000 0.250 246 V C 2.843 178.991 176.094 0.090 0.000 1.060 246 V CA 1.685 64.059 62.300 0.123 0.000 1.042 246 V CB -1.111 30.782 31.823 0.116 0.000 0.650 246 V HN 0.489 nan 8.190 nan 0.000 0.450 247 A N -0.559 122.304 122.820 0.071 0.000 1.877 247 A HA -0.266 4.054 4.320 0.000 0.000 0.216 247 A C 2.192 179.803 177.584 0.045 0.000 1.186 247 A CA 2.022 54.087 52.037 0.047 0.000 0.620 247 A CB -0.497 18.519 19.000 0.027 0.000 0.822 247 A HN 0.625 nan 8.150 nan 0.000 0.443 248 E N -0.440 119.790 120.200 0.050 0.000 2.051 248 E HA -0.129 4.221 4.350 0.000 0.000 0.192 248 E C 2.011 178.643 176.600 0.053 0.000 0.991 248 E CA 1.396 57.824 56.400 0.047 0.000 0.799 248 E CB -0.266 29.466 29.700 0.055 0.000 0.748 248 E HN 0.403 nan 8.360 nan 0.000 0.449 249 V N 1.524 121.480 119.914 0.070 0.000 2.343 249 V HA -0.279 3.841 4.120 0.000 0.000 0.247 249 V C 2.145 178.276 176.094 0.061 0.000 1.051 249 V CA 1.716 64.056 62.300 0.068 0.000 1.036 249 V CB -0.437 31.436 31.823 0.084 0.000 0.654 249 V HN 0.189 nan 8.190 nan 0.000 0.451 250 K N 0.465 120.901 120.400 0.060 0.000 1.985 250 K HA -0.217 4.103 4.320 0.000 0.000 0.210 250 K C 2.252 178.877 176.600 0.042 0.000 1.047 250 K CA 1.928 58.247 56.287 0.053 0.000 0.932 250 K CB -0.298 32.232 32.500 0.050 0.000 0.716 250 K HN 0.774 nan 8.250 nan 0.000 0.439 251 E N 0.060 120.281 120.200 0.035 0.000 2.204 251 E HA -0.143 4.207 4.350 0.000 0.000 0.195 251 E C 1.981 178.596 176.600 0.026 0.000 0.990 251 E CA 1.240 57.656 56.400 0.027 0.000 0.821 251 E CB -0.331 29.382 29.700 0.022 0.000 0.750 251 E HN 0.331 nan 8.360 nan 0.000 0.477 252 G N 1.918 110.736 108.800 0.030 0.000 2.404 252 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 252 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 252 G C 1.627 176.542 174.900 0.025 0.000 1.174 252 G CA 0.669 45.785 45.100 0.026 0.000 0.780 252 G HN 0.162 nan 8.290 nan 0.000 0.537 253 L N 0.483 121.727 121.223 0.034 0.000 2.046 253 L HA -0.064 4.276 4.340 0.000 0.000 0.208 253 L C 2.707 179.595 176.870 0.030 0.000 1.077 253 L CA 0.767 55.629 54.840 0.036 0.000 0.747 253 L CB -0.315 41.775 42.059 0.052 0.000 0.896 253 L HN 0.137 nan 8.230 nan 0.000 0.432 254 N N -0.070 118.647 118.700 0.030 0.000 2.188 254 N HA -0.181 4.559 4.740 0.000 0.000 0.184 254 N C 1.809 177.330 175.510 0.018 0.000 1.018 254 N CA 1.008 54.073 53.050 0.025 0.000 0.858 254 N CB -0.085 38.416 38.487 0.024 0.000 0.989 254 N HN 0.102 nan 8.380 nan 0.000 0.426 255 K N 1.091 121.501 120.400 0.016 0.000 2.148 255 K HA 0.121 4.441 4.320 0.000 0.000 0.204 255 K C 1.437 178.042 176.600 0.008 0.000 1.050 255 K CA 0.747 57.041 56.287 0.011 0.000 0.942 255 K CB -0.337 32.169 32.500 0.010 0.000 0.724 255 K HN 0.131 nan 8.250 nan 0.000 0.446 256 A N -0.839 121.986 122.820 0.008 0.000 2.238 256 A HA 0.281 4.601 4.320 0.000 0.000 0.208 256 A C 1.248 178.835 177.584 0.005 0.000 1.177 256 A CA 0.813 52.852 52.037 0.003 0.000 0.804 256 A CB -0.543 18.456 19.000 -0.001 0.000 0.823 256 A HN 0.397 nan 8.150 nan 0.000 0.482 257 G N -1.622 107.185 108.800 0.011 0.000 2.141 257 G HA2 -0.196 3.764 3.960 0.000 0.000 0.242 257 G HA3 -0.196 3.764 3.960 0.000 0.000 0.242 257 G C -0.049 174.863 174.900 0.019 0.000 0.982 257 G CA 0.362 45.469 45.100 0.013 0.000 0.662 257 G HN 0.468 nan 8.290 nan 0.000 0.527 258 L N 0.056 121.293 121.223 0.024 0.000 2.334 258 L HA 0.532 4.872 4.340 0.000 0.000 0.273 258 L C -2.101 174.795 176.870 0.043 0.000 1.013 258 L CA -2.629 52.231 54.840 0.034 0.000 0.816 258 L CB 1.774 43.855 42.059 0.036 0.000 1.278 258 L HN -0.211 nan 8.230 nan 0.000 0.431 259 P HA -0.077 nan 4.420 nan 0.000 0.258 259 P C -0.637 176.701 177.300 0.064 0.000 1.172 259 P CA 0.110 63.244 63.100 0.056 0.000 0.762 259 P CB 0.446 32.183 31.700 0.062 0.000 0.764 260 A N 4.922 127.775 122.820 0.055 0.000 2.906 260 A HA 0.235 4.555 4.320 0.000 0.000 0.289 260 A C 0.346 177.969 177.584 0.064 0.000 1.675 260 A CA 0.124 52.196 52.037 0.058 0.000 1.372 260 A CB -0.800 18.228 19.000 0.047 0.000 1.091 260 A HN 0.567 nan 8.150 nan 0.000 0.579 261 Q N 0.611 120.459 119.800 0.080 0.000 2.320 261 Q HA 0.628 4.968 4.340 0.000 0.000 0.272 261 Q C -1.329 174.736 176.000 0.109 0.000 1.023 261 Q CA -0.836 55.013 55.803 0.078 0.000 0.855 261 Q CB 1.667 30.442 28.738 0.062 0.000 1.367 261 Q HN 0.702 nan 8.270 nan 0.000 0.406 262 V N -0.118 119.855 119.914 0.098 0.000 3.001 262 V HA 0.786 4.906 4.120 0.000 0.000 0.314 262 V C -0.584 175.576 176.094 0.109 0.000 1.099 262 V CA -1.087 61.298 62.300 0.142 0.000 0.989 262 V CB 2.059 33.964 31.823 0.137 0.000 1.040 262 V HN 1.032 nan 8.190 nan 0.000 0.434 263 M N 3.439 123.149 119.600 0.183 0.000 2.364 263 M HA 0.683 5.163 4.480 0.000 0.000 0.334 263 M C -1.610 174.786 176.300 0.161 0.000 1.107 263 M CA -0.571 54.801 55.300 0.121 0.000 0.988 263 M CB 1.559 34.282 32.600 0.205 0.000 1.673 263 M HN 0.747 nan 8.290 nan 0.000 0.441 264 I N 3.273 123.927 120.570 0.140 0.000 2.404 264 I HA 0.297 4.467 4.170 0.000 0.000 0.293 264 I C -0.807 175.414 176.117 0.173 0.000 0.992 264 I CA -0.755 60.675 61.300 0.216 0.000 1.149 264 I CB 1.720 39.907 38.000 0.313 0.000 1.315 264 I HN 0.644 nan 8.210 nan 0.000 0.446 265 D N 5.428 125.956 120.400 0.213 0.000 2.232 265 D HA 0.219 4.859 4.640 0.000 0.000 0.242 265 D C 0.364 176.864 176.300 0.332 0.000 1.093 265 D CA -0.283 53.815 54.000 0.163 0.000 0.845 265 D CB 0.978 41.908 40.800 0.217 0.000 1.124 265 D HN 0.206 nan 8.370 nan 0.000 0.467 266 F N 1.387 121.336 119.950 -0.001 0.000 2.710 266 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 266 F C 1.676 177.450 175.800 -0.044 0.000 1.137 266 F CA -0.183 57.785 58.000 -0.053 0.000 1.444 266 F CB -0.832 38.109 39.000 -0.097 0.000 1.111 266 F HN 0.213 nan 8.300 nan 0.000 0.580 267 S N -1.982 113.785 115.700 0.112 0.000 2.590 267 S HA 0.440 4.910 4.470 0.000 0.000 0.282 267 S C 0.272 174.864 174.600 -0.014 0.000 1.136 267 S CA 0.173 58.322 58.200 -0.085 0.000 1.030 267 S CB 0.288 63.253 63.200 -0.393 0.000 1.195 267 S HN 0.460 nan 8.310 nan 0.000 0.506 268 H N -0.201 118.921 119.070 0.087 0.000 1.452 268 H HA -0.300 4.256 4.556 0.000 0.000 0.090 268 H C 1.367 176.745 175.328 0.082 0.000 0.942 268 H CA 1.661 57.755 56.048 0.077 0.000 1.901 268 H CB -1.583 28.221 29.762 0.069 0.000 2.257 268 H HN 0.654 nan 8.280 nan 0.000 0.961 269 A N 0.207 123.167 122.820 0.232 0.000 2.169 269 A HA 0.015 4.335 4.320 0.000 0.000 0.212 269 A C 1.919 179.586 177.584 0.139 0.000 1.153 269 A CA 1.053 53.175 52.037 0.143 0.000 0.756 269 A CB -0.076 18.985 19.000 0.102 0.000 0.813 269 A HN 0.514 nan 8.150 nan 0.000 0.471 270 N N 0.509 119.319 118.700 0.185 0.000 2.354 270 N HA -0.077 4.663 4.740 0.000 0.000 0.179 270 N C 1.470 177.115 175.510 0.226 0.000 1.021 270 N CA 1.485 54.685 53.050 0.250 0.000 0.887 270 N CB -0.037 38.634 38.487 0.307 0.000 0.974 270 N HN 0.527 nan 8.380 nan 0.000 0.437 271 S N -0.773 115.010 115.700 0.139 0.000 2.614 271 S HA 0.157 4.627 4.470 0.000 0.000 0.230 271 S C 0.384 175.030 174.600 0.077 0.000 0.952 271 S CA -0.374 57.877 58.200 0.084 0.000 0.949 271 S CB -0.075 63.159 63.200 0.056 0.000 0.786 271 S HN 0.058 nan 8.310 nan 0.000 0.478 272 S N 1.640 117.398 115.700 0.097 0.000 3.486 272 S HA -0.225 4.245 4.470 0.000 0.000 0.371 272 S C 0.686 175.327 174.600 0.068 0.000 1.001 272 S CA 0.995 59.241 58.200 0.077 0.000 1.164 272 S CB -1.634 61.604 63.200 0.063 0.000 0.911 272 S HN 0.726 nan 8.310 nan 0.000 0.472 273 K N -1.659 118.789 120.400 0.081 0.000 3.572 273 K HA -0.242 4.078 4.320 0.000 0.000 0.306 273 K C 0.067 176.724 176.600 0.096 0.000 1.286 273 K CA 2.074 58.413 56.287 0.087 0.000 1.010 273 K CB -1.190 31.358 32.500 0.080 0.000 1.268 273 K HN 0.823 nan 8.250 nan 0.000 0.438 274 Q N 0.677 120.510 119.800 0.056 0.000 2.452 274 Q HA 0.175 4.515 4.340 0.000 0.000 0.230 274 Q C 1.071 177.062 176.000 -0.015 0.000 1.180 274 Q CA 0.045 55.845 55.803 -0.005 0.000 0.914 274 Q CB -0.077 28.632 28.738 -0.049 0.000 1.408 274 Q HN 0.411 nan 8.270 nan 0.000 0.520 275 F N 1.871 121.813 119.950 -0.014 0.000 2.069 275 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 275 F C 1.410 177.196 175.800 -0.023 0.000 1.113 275 F CA 1.030 59.015 58.000 -0.025 0.000 1.214 275 F CB -0.289 38.696 39.000 -0.026 0.000 0.978 275 F HN 0.186 nan 8.300 nan 0.000 0.474 276 K N 0.571 120.580 120.400 -0.651 0.000 2.286 276 K HA -0.159 4.161 4.320 0.000 0.000 0.203 276 K C 1.793 178.286 176.600 -0.178 0.000 1.045 276 K CA 1.328 57.404 56.287 -0.351 0.000 0.935 276 K CB -0.391 31.812 32.500 -0.496 0.000 0.737 276 K HN 0.296 nan 8.250 nan 0.000 0.460 277 K N 1.338 121.640 120.400 -0.163 0.000 2.360 277 K HA -0.136 4.184 4.320 0.000 0.000 0.201 277 K C 1.843 178.371 176.600 -0.120 0.000 1.046 277 K CA 0.967 57.184 56.287 -0.117 0.000 0.945 277 K CB -0.035 32.421 32.500 -0.073 0.000 0.750 277 K HN 0.370 nan 8.250 nan 0.000 0.464 278 Q N -0.207 119.560 119.800 -0.056 0.000 2.197 278 Q HA -0.144 4.196 4.340 0.000 0.000 0.207 278 Q C 1.910 177.857 176.000 -0.088 0.000 0.984 278 Q CA 1.450 57.250 55.803 -0.006 0.000 0.869 278 Q CB -0.109 28.700 28.738 0.118 0.000 0.906 278 Q HN 0.171 nan 8.270 nan 0.000 0.426 279 M N 0.135 119.679 119.600 -0.093 0.000 2.288 279 M HA -0.112 4.368 4.480 0.000 0.000 0.266 279 M C 1.121 177.291 176.300 -0.217 0.000 1.072 279 M CA 1.233 56.459 55.300 -0.123 0.000 1.132 279 M CB 0.236 32.787 32.600 -0.081 0.000 1.386 279 M HN 0.057 nan 8.290 nan 0.000 0.432 280 D N -0.773 119.493 120.400 -0.223 0.000 2.149 280 D HA -0.099 4.541 4.640 0.000 0.000 0.201 280 D C 2.042 178.097 176.300 -0.408 0.000 0.972 280 D CA 1.228 55.086 54.000 -0.237 0.000 0.835 280 D CB -0.090 40.614 40.800 -0.160 0.000 0.966 280 D HN 0.198 nan 8.370 nan 0.000 0.476 281 V N 1.077 120.630 119.914 -0.602 0.000 2.295 281 V HA -0.256 3.864 4.120 0.000 0.000 0.246 281 V C 2.793 178.226 176.094 -1.102 0.000 1.049 281 V CA 1.238 62.902 62.300 -1.061 0.000 1.024 281 V CB -0.679 30.511 31.823 -1.055 0.000 0.648 281 V HN 0.329 nan 8.190 nan 0.000 0.447 282 C N 0.508 119.168 119.300 -1.068 0.000 2.398 282 C HA -0.218 4.242 4.460 0.000 0.000 0.276 282 C C 3.134 177.884 174.990 -0.399 0.000 1.222 282 C CA 1.151 59.689 59.018 -0.800 0.000 1.746 282 C CB -1.279 26.299 27.740 -0.269 0.000 2.039 282 C HN 0.605 nan 8.230 nan 0.000 0.470 283 A N -0.402 122.240 122.820 -0.296 0.000 1.883 283 A HA -0.266 4.054 4.320 0.000 0.000 0.217 283 A C 2.144 179.626 177.584 -0.169 0.000 1.186 283 A CA 2.288 54.216 52.037 -0.181 0.000 0.624 283 A CB -1.030 17.883 19.000 -0.146 0.000 0.822 283 A HN 0.795 nan 8.150 nan 0.000 0.444 284 D N -0.353 119.912 120.400 -0.225 0.000 2.097 284 D HA -0.117 4.523 4.640 0.000 0.000 0.195 284 D C 2.001 178.241 176.300 -0.099 0.000 0.989 284 D CA 1.827 55.750 54.000 -0.127 0.000 0.827 284 D CB 0.055 40.804 40.800 -0.085 0.000 0.966 284 D HN 0.223 nan 8.370 nan 0.000 0.456 285 V N 0.915 120.716 119.914 -0.187 0.000 2.358 285 V HA -0.265 3.855 4.120 0.000 0.000 0.246 285 V C 2.927 179.007 176.094 -0.023 0.000 1.047 285 V CA 1.387 63.642 62.300 -0.074 0.000 1.035 285 V CB -0.689 31.090 31.823 -0.073 0.000 0.658 285 V HN 0.399 nan 8.190 nan 0.000 0.452 286 C N -0.694 118.577 119.300 -0.049 0.000 2.429 286 C HA -0.202 4.258 4.460 0.000 0.000 0.277 286 C C 2.822 177.802 174.990 -0.015 0.000 1.262 286 C CA 1.209 60.217 59.018 -0.015 0.000 1.733 286 C CB -1.036 26.688 27.740 -0.027 0.000 2.010 286 C HN 0.602 nan 8.230 nan 0.000 0.483 287 Q N 0.195 119.978 119.800 -0.029 0.000 2.170 287 Q HA -0.205 4.135 4.340 0.000 0.000 0.203 287 Q C 2.284 178.284 176.000 0.001 0.000 0.976 287 Q CA 1.419 57.213 55.803 -0.015 0.000 0.858 287 Q CB -0.030 28.695 28.738 -0.020 0.000 0.907 287 Q HN 0.722 nan 8.270 nan 0.000 0.433 288 Q N -0.591 119.214 119.800 0.008 0.000 2.212 288 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 288 Q C 1.935 177.949 176.000 0.024 0.000 0.950 288 Q CA 0.494 56.311 55.803 0.023 0.000 0.863 288 Q CB 0.273 29.035 28.738 0.040 0.000 0.944 288 Q HN 0.389 nan 8.270 nan 0.000 0.465 289 I N 1.062 121.646 120.570 0.024 0.000 2.163 289 I HA -0.185 3.985 4.170 0.000 0.000 0.240 289 I C 2.418 178.545 176.117 0.016 0.000 1.081 289 I CA 1.277 62.592 61.300 0.024 0.000 1.353 289 I CB -1.380 36.636 38.000 0.027 0.000 1.054 289 I HN 0.100 nan 8.210 nan 0.000 0.407 290 A N 1.126 123.952 122.820 0.010 0.000 1.978 290 A HA -0.125 4.195 4.320 0.000 0.000 0.220 290 A C 2.421 180.009 177.584 0.007 0.000 1.170 290 A CA 1.832 53.872 52.037 0.006 0.000 0.636 290 A CB -1.352 17.649 19.000 0.001 0.000 0.810 290 A HN 0.474 nan 8.150 nan 0.000 0.448 291 G N -1.681 107.125 108.800 0.009 0.000 2.498 291 G HA2 0.261 4.221 3.960 0.000 0.000 0.219 291 G HA3 0.261 4.221 3.960 0.000 0.000 0.219 291 G C 1.194 176.102 174.900 0.013 0.000 1.119 291 G CA 0.835 45.941 45.100 0.011 0.000 0.766 291 G HN 1.752 nan 8.290 nan 0.000 0.552 292 G N -0.515 108.294 108.800 0.015 0.000 2.138 292 G HA2 -0.189 3.771 3.960 0.000 0.000 0.193 292 G HA3 -0.189 3.771 3.960 0.000 0.000 0.193 292 G C 0.034 174.946 174.900 0.020 0.000 0.998 292 G CA 0.251 45.360 45.100 0.015 0.000 0.668 292 G HN 0.562 nan 8.290 nan 0.000 0.516 293 E N 1.403 121.617 120.200 0.024 0.000 1.881 293 E HA 0.428 4.778 4.350 0.000 0.000 0.264 293 E C 1.647 178.266 176.600 0.031 0.000 1.243 293 E CA -0.016 56.403 56.400 0.030 0.000 0.965 293 E CB 0.023 29.746 29.700 0.039 0.000 1.055 293 E HN 0.462 nan 8.360 nan 0.000 0.412 294 K N 2.805 123.222 120.400 0.028 0.000 2.015 294 K HA -0.268 4.052 4.320 0.000 0.000 0.216 294 K C 1.761 178.379 176.600 0.030 0.000 1.052 294 K CA 1.763 58.066 56.287 0.026 0.000 0.937 294 K CB -0.262 32.253 32.500 0.025 0.000 0.719 294 K HN 0.555 nan 8.250 nan 0.000 0.446 295 A N 1.379 124.221 122.820 0.037 0.000 2.084 295 A HA -0.129 4.191 4.320 0.000 0.000 0.221 295 A C 1.171 178.782 177.584 0.044 0.000 1.161 295 A CA 0.964 53.026 52.037 0.043 0.000 0.653 295 A CB -0.702 18.328 19.000 0.052 0.000 0.802 295 A HN 0.257 nan 8.150 nan 0.000 0.457 296 I N 0.408 121.006 120.570 0.047 0.000 2.471 296 I HA 0.011 4.181 4.170 0.000 0.000 0.294 296 I C 0.971 177.100 176.117 0.020 0.000 1.123 296 I CA -0.071 61.259 61.300 0.050 0.000 1.336 296 I CB 0.588 38.630 38.000 0.070 0.000 1.430 296 I HN 0.165 nan 8.210 nan 0.000 0.533 297 I N 4.737 125.303 120.570 -0.006 0.000 3.226 297 I HA 0.197 4.367 4.170 0.000 0.000 0.277 297 I C 1.077 177.139 176.117 -0.091 0.000 1.243 297 I CA 0.561 61.833 61.300 -0.047 0.000 1.459 297 I CB 0.168 38.128 38.000 -0.068 0.000 1.093 297 I HN 0.655 nan 8.210 nan 0.000 0.453 298 G N -0.952 107.794 108.800 -0.090 0.000 2.506 298 G HA2 0.554 4.514 3.960 0.000 0.000 0.292 298 G HA3 0.554 4.514 3.960 0.000 0.000 0.292 298 G C -1.659 173.173 174.900 -0.114 0.000 1.425 298 G CA 0.085 45.100 45.100 -0.141 0.000 0.788 298 G HN 0.199 nan 8.290 nan 0.000 0.490 299 V N -2.733 117.060 119.914 -0.202 0.000 3.206 299 V HA 0.940 5.060 4.120 0.000 0.000 0.305 299 V C -0.637 175.223 176.094 -0.391 0.000 1.257 299 V CA -1.077 61.047 62.300 -0.294 0.000 1.057 299 V CB 1.928 33.444 31.823 -0.512 0.000 1.075 299 V HN 1.300 nan 8.190 nan 0.000 0.443 300 M N 1.976 121.293 119.600 -0.472 0.000 2.446 300 M HA 0.882 5.362 4.480 0.000 0.000 0.294 300 M C -2.215 173.812 176.300 -0.455 0.000 1.158 300 M CA -0.419 54.669 55.300 -0.353 0.000 0.899 300 M CB 2.209 34.733 32.600 -0.127 0.000 1.687 300 M HN 0.749 nan 8.290 nan 0.000 0.455 301 V N 2.657 122.360 119.914 -0.351 0.000 3.087 301 V HA 0.477 4.597 4.120 0.000 0.000 0.306 301 V C -1.312 174.656 176.094 -0.210 0.000 1.187 301 V CA -0.827 61.303 62.300 -0.282 0.000 0.999 301 V CB 2.504 34.158 31.823 -0.282 0.000 1.049 301 V HN 0.856 nan 8.190 nan 0.000 0.431 302 E N 2.230 122.328 120.200 -0.170 0.000 2.141 302 E HA 0.596 4.946 4.350 0.000 0.000 0.259 302 E C -0.890 175.629 176.600 -0.135 0.000 0.883 302 E CA -0.307 55.974 56.400 -0.197 0.000 0.744 302 E CB 1.846 31.416 29.700 -0.216 0.000 1.150 302 E HN 0.765 nan 8.360 nan 0.000 0.420 303 S N 2.347 117.962 115.700 -0.142 0.000 2.599 303 S HA 0.621 5.091 4.470 0.000 0.000 0.287 303 S C -0.693 173.875 174.600 -0.053 0.000 1.105 303 S CA -0.879 57.305 58.200 -0.027 0.000 0.899 303 S CB 2.442 65.687 63.200 0.076 0.000 1.100 303 S HN 0.512 nan 8.310 nan 0.000 0.482 304 H N -0.101 118.997 119.070 0.047 0.000 3.199 304 H HA 0.564 5.120 4.556 0.000 0.000 0.292 304 H C 0.653 176.194 175.328 0.355 0.000 1.600 304 H CA -1.020 55.063 56.048 0.058 0.000 1.235 304 H CB 0.735 30.450 29.762 -0.079 0.000 1.839 304 H HN 0.582 nan 8.280 nan 0.000 0.623 305 L N -0.027 121.510 121.223 0.523 0.000 2.023 305 L HA 0.057 4.397 4.340 0.000 0.000 0.205 305 L C 0.374 177.382 176.870 0.230 0.000 1.073 305 L CA 0.942 56.013 54.840 0.386 0.000 0.745 305 L CB -0.041 42.146 42.059 0.214 0.000 0.900 305 L HN 0.064 nan 8.230 nan 0.000 0.435 306 V N 0.207 120.163 119.914 0.069 0.000 2.547 306 V HA 0.145 4.265 4.120 0.000 0.000 0.299 306 V C -0.010 176.078 176.094 -0.010 0.000 1.040 306 V CA -1.005 61.321 62.300 0.043 0.000 0.913 306 V CB 1.546 33.373 31.823 0.005 0.000 0.992 306 V HN 0.316 nan 8.190 nan 0.000 0.449 307 E N 3.214 123.409 120.200 -0.008 0.000 2.392 307 E HA 0.578 4.928 4.350 0.000 0.000 0.259 307 E C 0.519 176.965 176.600 -0.257 0.000 1.108 307 E CA 0.318 56.636 56.400 -0.136 0.000 0.916 307 E CB 0.910 30.663 29.700 0.089 0.000 0.989 307 E HN 1.230 nan 8.360 nan 0.000 0.432 308 G N 1.418 109.802 108.800 -0.694 0.000 2.482 308 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 308 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 308 G C -0.943 173.748 174.900 -0.349 0.000 1.271 308 G CA -0.206 44.576 45.100 -0.530 0.000 0.944 308 G HN 1.300 nan 8.290 nan 0.000 0.568 309 N N -1.164 117.429 118.700 -0.178 0.000 3.185 309 N HA 0.511 5.251 4.740 0.000 0.000 0.238 309 N C -0.706 174.749 175.510 -0.091 0.000 1.451 309 N CA -0.644 52.329 53.050 -0.128 0.000 0.888 309 N CB 1.404 39.826 38.487 -0.108 0.000 1.413 309 N HN 0.832 nan 8.380 nan 0.000 0.511 310 Q N -0.067 119.669 119.800 -0.105 0.000 3.156 310 Q HA 0.731 5.071 4.340 0.000 0.000 0.301 310 Q C -1.190 174.744 176.000 -0.109 0.000 1.026 310 Q CA -0.933 54.808 55.803 -0.103 0.000 0.827 310 Q CB 1.901 30.561 28.738 -0.130 0.000 1.490 310 Q HN 0.657 nan 8.270 nan 0.000 0.492 311 S N -0.047 115.584 115.700 -0.115 0.000 2.543 311 S HA 0.437 4.907 4.470 0.000 0.000 0.273 311 S C -1.194 173.332 174.600 -0.124 0.000 1.152 311 S CA -0.696 57.443 58.200 -0.102 0.000 0.910 311 S CB 0.985 64.153 63.200 -0.052 0.000 1.105 311 S HN 0.358 nan 8.310 nan 0.000 0.465 319 A N 2.997 125.815 122.820 -0.003 0.000 2.455 319 A HA 0.225 4.545 4.320 0.000 0.000 0.244 319 A C 0.321 177.948 177.584 0.072 0.000 1.099 319 A CA 0.966 53.022 52.037 0.031 0.000 0.786 319 A CB 0.006 19.006 19.000 -0.000 0.000 1.051 319 A HN 0.908 nan 8.150 nan 0.000 0.508 320 Y N 0.414 120.693 120.300 -0.036 0.000 2.205 320 Y HA 0.275 4.825 4.550 0.000 0.000 0.292 320 Y C 2.040 177.878 175.900 -0.104 0.000 1.119 320 Y CA 1.956 60.028 58.100 -0.046 0.000 1.117 320 Y CB -0.314 38.118 38.460 -0.046 0.000 1.037 320 Y HN 0.536 nan 8.280 nan 0.000 0.510 321 G N 0.596 109.251 108.800 -0.241 0.000 3.434 321 G HA2 0.107 4.067 3.960 0.000 0.000 0.258 321 G HA3 0.107 4.067 3.960 0.000 0.000 0.258 321 G C -0.152 174.343 174.900 -0.675 0.000 1.128 321 G CA -0.365 44.417 45.100 -0.530 0.000 0.792 321 G HN 0.122 nan 8.290 nan 0.000 0.539 322 K N 0.814 120.986 120.400 -0.380 0.000 2.159 322 K HA 0.459 4.779 4.320 0.000 0.000 0.266 322 K C -0.011 176.523 176.600 -0.110 0.000 0.975 322 K CA -0.447 55.703 56.287 -0.229 0.000 0.865 322 K CB 1.285 33.712 32.500 -0.122 0.000 1.087 322 K HN 0.039 nan 8.250 nan 0.000 0.446 323 S N 2.530 118.231 115.700 0.001 0.000 2.560 323 S HA 0.049 4.519 4.470 0.000 0.000 0.284 323 S C 1.125 175.662 174.600 -0.105 0.000 1.327 323 S CA -0.381 57.862 58.200 0.071 0.000 1.055 323 S CB 0.110 63.333 63.200 0.039 0.000 0.868 323 S HN 0.582 nan 8.310 nan 0.000 0.506 324 I N 1.915 122.355 120.570 -0.216 0.000 3.956 324 I HA 0.240 4.410 4.170 0.000 0.000 0.333 324 I C 0.948 176.991 176.117 -0.123 0.000 1.302 324 I CA -0.202 60.917 61.300 -0.303 0.000 1.122 324 I CB -0.261 37.359 38.000 -0.634 0.000 1.013 324 I HN 0.621 nan 8.210 nan 0.000 0.405 325 T N -2.557 111.990 114.554 -0.011 0.000 1.850 325 T HA 0.318 4.668 4.350 0.000 0.000 0.176 325 T C -0.015 174.701 174.700 0.025 0.000 0.702 325 T CA -0.222 61.915 62.100 0.062 0.000 1.184 325 T CB -0.333 68.632 68.868 0.160 0.000 3.221 325 T HN -0.007 nan 8.240 nan 0.000 0.405 326 D N 2.002 122.422 120.400 0.033 0.000 2.372 326 D HA 0.579 5.220 4.640 0.000 0.000 0.243 326 D C -0.005 176.257 176.300 -0.064 0.000 1.121 326 D CA 0.102 54.105 54.000 0.005 0.000 0.898 326 D CB 0.898 41.710 40.800 0.021 0.000 1.202 326 D HN 0.808 nan 8.370 nan 0.000 0.428 327 A N 1.632 124.401 122.820 -0.086 0.000 2.488 327 A HA 0.338 4.658 4.320 0.000 0.000 0.249 327 A C -0.085 177.318 177.584 -0.301 0.000 1.083 327 A CA -0.237 51.653 52.037 -0.246 0.000 0.768 327 A CB -0.026 18.858 19.000 -0.193 0.000 1.017 327 A HN 0.639 nan 8.150 nan 0.000 0.496 328 C N 2.061 121.091 119.300 -0.451 0.000 2.595 328 C HA 0.663 5.123 4.460 0.000 0.000 0.338 328 C C 0.590 175.373 174.990 -0.345 0.000 1.219 328 C CA -0.719 58.127 59.018 -0.287 0.000 1.811 328 C CB 0.925 28.576 27.740 -0.148 0.000 2.313 328 C HN 0.852 nan 8.230 nan 0.000 0.499 329 I N 1.108 121.677 120.570 -0.002 0.000 2.720 329 I HA 0.615 4.785 4.170 0.000 0.000 0.287 329 I C 0.589 176.742 176.117 0.061 0.000 1.090 329 I CA 0.251 61.633 61.300 0.138 0.000 1.384 329 I CB 0.116 38.203 38.000 0.144 0.000 1.420 329 I HN 0.715 nan 8.210 nan 0.000 0.575 330 G N 3.220 112.075 108.800 0.092 0.000 2.547 330 G HA2 0.078 4.038 3.960 0.000 0.000 0.291 330 G HA3 0.078 4.038 3.960 0.000 0.000 0.291 330 G C 0.201 175.158 174.900 0.095 0.000 1.211 330 G CA -0.710 44.464 45.100 0.124 0.000 0.950 330 G HN 1.033 nan 8.290 nan 0.000 0.504 331 W N 0.439 121.798 121.300 0.100 0.000 2.321 331 W HA -0.159 4.501 4.660 0.000 0.000 0.306 331 W C 2.118 178.659 176.519 0.037 0.000 1.217 331 W CA 2.004 59.388 57.345 0.065 0.000 1.257 331 W CB 0.250 29.733 29.460 0.038 0.000 1.145 331 W HN 0.756 nan 8.180 nan 0.000 0.509 332 E N -0.260 119.883 120.200 -0.094 0.000 2.150 332 E HA -0.186 4.164 4.350 0.000 0.000 0.193 332 E C 1.428 177.924 176.600 -0.174 0.000 0.985 332 E CA 1.249 57.582 56.400 -0.111 0.000 0.814 332 E CB -0.998 28.710 29.700 0.014 0.000 0.752 332 E HN 0.343 nan 8.360 nan 0.000 0.466 333 D N 1.165 121.484 120.400 -0.136 0.000 2.149 333 D HA -0.059 4.581 4.640 0.000 0.000 0.201 333 D C 1.825 178.010 176.300 -0.192 0.000 0.972 333 D CA 1.484 55.421 54.000 -0.106 0.000 0.835 333 D CB -0.238 40.547 40.800 -0.024 0.000 0.966 333 D HN 0.170 nan 8.370 nan 0.000 0.476 334 T N 1.104 115.458 114.554 -0.332 0.000 2.652 334 T HA -0.215 4.135 4.350 0.000 0.000 0.267 334 T C 1.625 176.017 174.700 -0.514 0.000 1.039 334 T CA 1.814 63.632 62.100 -0.469 0.000 1.153 334 T CB -0.500 67.901 68.868 -0.779 0.000 0.863 334 T HN 0.196 nan 8.240 nan 0.000 0.428 335 D N 1.052 121.050 120.400 -0.669 0.000 2.104 335 D HA -0.089 4.551 4.640 0.000 0.000 0.194 335 D C 2.248 178.433 176.300 -0.192 0.000 0.994 335 D CA 1.243 55.010 54.000 -0.389 0.000 0.830 335 D CB -0.295 40.333 40.800 -0.287 0.000 0.959 335 D HN 0.355 nan 8.370 nan 0.000 0.452 336 A N 0.250 122.971 122.820 -0.166 0.000 1.883 336 A HA -0.143 4.177 4.320 0.000 0.000 0.217 336 A C 2.310 179.849 177.584 -0.076 0.000 1.186 336 A CA 1.531 53.512 52.037 -0.095 0.000 0.624 336 A CB -1.076 17.877 19.000 -0.078 0.000 0.822 336 A HN 0.460 nan 8.150 nan 0.000 0.444 337 L N -0.561 120.609 121.223 -0.088 0.000 2.017 337 L HA -0.131 4.209 4.340 0.000 0.000 0.208 337 L C 2.393 179.241 176.870 -0.037 0.000 1.073 337 L CA 1.615 56.430 54.840 -0.041 0.000 0.745 337 L CB -0.264 41.779 42.059 -0.027 0.000 0.894 337 L HN 0.409 nan 8.230 nan 0.000 0.432 338 L N -0.499 120.673 121.223 -0.084 0.000 2.079 338 L HA -0.214 4.126 4.340 0.000 0.000 0.210 338 L C 2.850 179.695 176.870 -0.042 0.000 1.081 338 L CA 1.341 56.139 54.840 -0.070 0.000 0.752 338 L CB -0.474 41.524 42.059 -0.102 0.000 0.896 338 L HN 0.267 nan 8.230 nan 0.000 0.433 339 R N -0.590 119.884 120.500 -0.044 0.000 2.066 339 R HA -0.158 4.182 4.340 0.000 0.000 0.232 339 R C 2.329 178.618 176.300 -0.019 0.000 1.131 339 R CA 1.284 57.368 56.100 -0.027 0.000 0.955 339 R CB -0.362 29.921 30.300 -0.028 0.000 0.851 339 R HN 0.458 nan 8.270 nan 0.000 0.432 340 Q N 0.708 120.496 119.800 -0.020 0.000 2.029 340 Q HA -0.222 4.118 4.340 0.000 0.000 0.209 340 Q C 2.332 178.331 176.000 -0.001 0.000 0.999 340 Q CA 1.693 57.489 55.803 -0.012 0.000 0.857 340 Q CB -0.357 28.372 28.738 -0.014 0.000 0.926 340 Q HN 0.359 nan 8.270 nan 0.000 0.415 341 L N 0.148 121.378 121.223 0.011 0.000 2.042 341 L HA -0.246 4.094 4.340 0.000 0.000 0.210 341 L C 2.586 179.459 176.870 0.006 0.000 1.076 341 L CA 1.134 55.987 54.840 0.022 0.000 0.749 341 L CB -0.696 41.379 42.059 0.027 0.000 0.893 341 L HN 0.252 nan 8.230 nan 0.000 0.432 342 A N 0.249 123.067 122.820 -0.004 0.000 1.877 342 A HA -0.227 4.093 4.320 0.000 0.000 0.216 342 A C 2.053 179.636 177.584 -0.002 0.000 1.186 342 A CA 2.026 54.060 52.037 -0.005 0.000 0.620 342 A CB -0.623 18.373 19.000 -0.007 0.000 0.822 342 A HN 0.452 nan 8.150 nan 0.000 0.443 343 N N 0.593 119.291 118.700 -0.003 0.000 2.104 343 N HA -0.135 4.605 4.740 0.000 0.000 0.190 343 N C 1.858 177.368 175.510 -0.001 0.000 1.024 343 N CA 1.669 54.718 53.050 -0.003 0.000 0.853 343 N CB -0.675 37.809 38.487 -0.005 0.000 1.008 343 N HN 0.488 nan 8.380 nan 0.000 0.424 344 A N 0.775 123.596 122.820 0.001 0.000 1.902 344 A HA -0.086 4.234 4.320 0.000 0.000 0.217 344 A C 2.523 180.111 177.584 0.007 0.000 1.181 344 A CA 1.387 53.427 52.037 0.004 0.000 0.623 344 A CB -0.791 18.214 19.000 0.009 0.000 0.818 344 A HN 0.111 nan 8.150 nan 0.000 0.443 345 V N 0.000 119.918 119.914 0.006 0.000 2.295 345 V HA -0.292 3.828 4.120 0.000 0.000 0.246 345 V C 2.444 178.540 176.094 0.004 0.000 1.049 345 V CA 2.391 64.694 62.300 0.005 0.000 1.024 345 V CB -0.745 31.079 31.823 0.002 0.000 0.648 345 V HN 0.545 nan 8.190 nan 0.000 0.447 346 K N 0.134 120.535 120.400 0.002 0.000 1.987 346 K HA -0.251 4.069 4.320 0.000 0.000 0.216 346 K C 2.353 178.955 176.600 0.003 0.000 1.051 346 K CA 1.845 58.133 56.287 0.002 0.000 0.942 346 K CB -0.653 31.847 32.500 0.001 0.000 0.722 346 K HN 0.451 nan 8.250 nan 0.000 0.444 347 A N 1.509 124.331 122.820 0.003 0.000 1.881 347 A HA -0.308 4.012 4.320 0.000 0.000 0.219 347 A C 2.127 179.714 177.584 0.005 0.000 1.215 347 A CA 2.245 54.284 52.037 0.003 0.000 0.648 347 A CB -0.824 18.177 19.000 0.002 0.000 0.832 347 A HN 0.360 nan 8.150 nan 0.000 0.455 348 R N 0.092 120.596 120.500 0.007 0.000 2.103 348 R HA -0.250 4.091 4.340 0.000 0.000 0.242 348 R C 2.496 178.801 176.300 0.008 0.000 1.142 348 R CA 2.143 58.248 56.100 0.009 0.000 0.960 348 R CB -0.300 30.006 30.300 0.011 0.000 0.858 348 R HN 0.764 nan 8.270 nan 0.000 0.439 349 R N -0.912 119.592 120.500 0.007 0.000 2.115 349 R HA 0.099 4.439 4.340 0.000 0.000 0.226 349 R C 0.676 176.979 176.300 0.006 0.000 1.100 349 R CA 1.234 57.338 56.100 0.006 0.000 0.980 349 R CB 0.092 30.395 30.300 0.005 0.000 0.875 349 R HN 0.252 nan 8.270 nan 0.000 0.445 350 G N 0.000 108.803 108.800 0.005 0.000 5.446 350 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 350 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 350 G CA 0.000 45.103 45.100 0.004 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925