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 2gmp_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APXXXXXXXX NQVIAVEFDT FYXXXSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.326 176.300 0.043 0.000 2.045 2 D CA 0.000 54.035 54.000 0.058 0.000 0.868 2 D CB 0.000 40.816 40.800 0.027 0.000 0.688 3 S N 0.396 116.139 115.700 0.071 0.000 2.542 3 S HA 0.824 5.148 4.470 -0.244 0.000 0.293 3 S C -1.055 173.604 174.600 0.099 0.000 1.089 3 S CA -0.745 57.493 58.200 0.063 0.000 0.961 3 S CB 2.860 66.079 63.200 0.032 0.000 1.062 3 S HN 0.149 nan 8.310 nan 0.000 0.483 4 L N 1.544 122.829 121.223 0.104 0.000 2.513 4 L HA 0.830 5.023 4.340 -0.244 0.000 0.261 4 L C -1.118 175.789 176.870 0.061 0.000 0.945 4 L CA 0.258 55.186 54.840 0.146 0.000 0.848 4 L CB 2.086 44.304 42.059 0.265 0.000 1.334 4 L HN 1.216 nan 8.230 nan 0.000 0.407 5 S N 2.557 118.256 115.700 -0.002 0.000 2.550 5 S HA 0.936 5.260 4.470 -0.244 0.000 0.270 5 S C -1.132 173.339 174.600 -0.214 0.000 1.145 5 S CA -0.608 57.451 58.200 -0.235 0.000 0.852 5 S CB 1.661 64.737 63.200 -0.207 0.000 1.119 5 S HN 1.041 nan 8.310 nan 0.000 0.465 6 F N -1.625 118.152 119.950 -0.287 0.000 2.693 6 F HA 0.947 5.325 4.527 -0.247 0.000 0.309 6 F C -0.359 175.157 175.800 -0.474 0.000 1.129 6 F CA -0.643 57.078 58.000 -0.465 0.000 0.948 6 F CB 1.113 39.620 39.000 -0.821 0.000 1.315 6 F HN 0.983 nan 8.300 nan 0.000 0.447 7 G N 0.762 109.385 108.800 -0.295 0.000 2.719 7 G HA2 0.628 4.441 3.960 -0.244 0.000 0.298 7 G HA3 0.628 4.441 3.960 -0.244 0.000 0.298 7 G C -2.410 172.268 174.900 -0.369 0.000 1.433 7 G CA -0.739 44.214 45.100 -0.245 0.000 1.034 7 G HN 0.507 nan 8.290 nan 0.000 0.517 8 F N 2.575 122.451 119.950 -0.124 0.000 2.359 8 F HA 0.367 4.749 4.527 -0.242 0.000 0.370 8 F C -1.747 173.904 175.800 -0.248 0.000 1.077 8 F CA -2.200 55.618 58.000 -0.302 0.000 1.136 8 F CB 2.767 41.296 39.000 -0.785 0.000 1.387 8 F HN 0.281 nan 8.300 nan 0.000 0.468 9 P HA -0.052 nan 4.420 nan 0.000 0.220 9 P C 0.294 177.606 177.300 0.019 0.000 1.148 9 P CA 1.271 64.382 63.100 0.018 0.000 0.803 9 P CB 0.279 31.983 31.700 0.007 0.000 0.782 10 T N -5.359 109.172 114.554 -0.039 0.000 2.754 10 T HA 0.525 4.729 4.350 -0.244 0.000 0.296 10 T C -1.283 173.338 174.700 -0.131 0.000 1.205 10 T CA -0.686 61.418 62.100 0.006 0.000 1.009 10 T CB 0.807 69.725 68.868 0.084 0.000 1.368 10 T HN -0.310 nan 8.240 nan 0.000 0.509 11 F N 1.403 121.466 119.950 0.188 0.000 2.550 11 F HA 0.475 4.855 4.527 -0.244 0.000 0.348 11 F C -2.613 173.283 175.800 0.160 0.000 1.219 11 F CA -2.096 56.019 58.000 0.191 0.000 1.203 11 F CB 1.248 40.319 39.000 0.119 0.000 1.436 11 F HN 0.289 nan 8.300 nan 0.000 0.541 12 P HA 0.016 nan 4.420 nan 0.000 0.270 12 P C 0.853 178.275 177.300 0.204 0.000 1.223 12 P CA 0.213 63.430 63.100 0.194 0.000 0.785 12 P CB 0.808 32.596 31.700 0.147 0.000 0.923 13 S N -0.060 115.722 115.700 0.136 0.000 2.500 13 S HA -0.150 4.174 4.470 -0.244 0.000 0.239 13 S C 0.864 175.527 174.600 0.104 0.000 0.989 13 S CA 0.962 59.223 58.200 0.101 0.000 0.951 13 S CB -0.948 62.280 63.200 0.047 0.000 0.759 13 S HN 0.574 nan 8.310 nan 0.000 0.523 14 D N 1.342 121.814 120.400 0.120 0.000 3.060 14 D HA 0.107 4.600 4.640 -0.244 0.000 0.245 14 D C -0.151 176.245 176.300 0.160 0.000 1.274 14 D CA -0.357 53.710 54.000 0.112 0.000 0.864 14 D CB -0.350 40.500 40.800 0.084 0.000 1.073 14 D HN 0.151 nan 8.370 nan 0.000 0.473 15 Q N 0.709 120.646 119.800 0.229 0.000 2.364 15 Q HA 0.124 4.317 4.340 -0.244 0.000 0.267 15 Q C 0.821 176.954 176.000 0.221 0.000 0.999 15 Q CA 0.127 56.108 55.803 0.297 0.000 0.886 15 Q CB 1.692 30.700 28.738 0.451 0.000 1.243 15 Q HN 0.211 nan 8.270 nan 0.000 0.415 16 K N 1.041 121.542 120.400 0.168 0.000 2.424 16 K HA 0.156 4.330 4.320 -0.244 0.000 0.198 16 K C 0.228 176.831 176.600 0.005 0.000 1.190 16 K CA 0.244 56.580 56.287 0.082 0.000 0.935 16 K CB 0.652 33.182 32.500 0.050 0.000 1.087 16 K HN 0.396 nan 8.250 nan 0.000 0.524 17 N N 1.128 119.818 118.700 -0.016 0.000 2.321 17 N HA 0.179 4.772 4.740 -0.244 0.000 0.242 17 N C -0.459 174.863 175.510 -0.312 0.000 1.141 17 N CA 0.071 52.960 53.050 -0.269 0.000 0.864 17 N CB 0.965 39.145 38.487 -0.512 0.000 1.100 17 N HN 0.058 nan 8.380 nan 0.000 0.510 18 L N 1.156 122.274 121.223 -0.175 0.000 2.333 18 L HA 0.530 4.724 4.340 -0.244 0.000 0.280 18 L C 0.020 176.616 176.870 -0.456 0.000 1.004 18 L CA -0.625 53.995 54.840 -0.366 0.000 0.820 18 L CB 2.131 43.824 42.059 -0.610 0.000 1.247 18 L HN -0.128 nan 8.230 nan 0.000 0.416 19 I N 3.579 123.922 120.570 -0.379 0.000 2.281 19 I HA 0.163 4.187 4.170 -0.244 0.000 0.293 19 I C -0.472 175.472 176.117 -0.288 0.000 1.085 19 I CA -0.190 60.969 61.300 -0.236 0.000 1.257 19 I CB 0.240 38.148 38.000 -0.153 0.000 1.430 19 I HN 0.345 nan 8.210 nan 0.000 0.489 20 F N 5.420 125.348 119.950 -0.037 0.000 2.438 20 F HA 0.299 4.678 4.527 -0.245 0.000 0.356 20 F C 0.686 176.462 175.800 -0.039 0.000 1.099 20 F CA -0.031 57.944 58.000 -0.041 0.000 1.185 20 F CB 0.561 39.537 39.000 -0.041 0.000 1.115 20 F HN 0.409 nan 8.300 nan 0.000 0.526 21 Q N 1.798 121.665 119.800 0.112 0.000 2.394 21 Q HA 0.597 4.790 4.340 -0.244 0.000 0.273 21 Q C 0.534 176.555 176.000 0.034 0.000 1.089 21 Q CA -0.539 55.294 55.803 0.049 0.000 0.812 21 Q CB 2.438 31.181 28.738 0.008 0.000 1.353 21 Q HN 0.880 nan 8.270 nan 0.000 0.438 22 G N 2.262 111.067 108.800 0.008 0.000 2.583 22 G HA2 -0.309 3.505 3.960 -0.244 0.000 0.292 22 G HA3 -0.309 3.505 3.960 -0.244 0.000 0.292 22 G C -0.069 174.829 174.900 -0.003 0.000 1.203 22 G CA 0.368 45.461 45.100 -0.011 0.000 0.987 22 G HN 0.757 nan 8.290 nan 0.000 0.554 23 D N 1.944 122.335 120.400 -0.015 0.000 2.339 23 D HA 0.419 4.913 4.640 -0.244 0.000 0.217 23 D C 1.414 177.711 176.300 -0.006 0.000 1.050 23 D CA 0.814 54.803 54.000 -0.018 0.000 0.856 23 D CB -0.069 40.714 40.800 -0.028 0.000 0.922 23 D HN 0.848 nan 8.370 nan 0.000 0.518 24 A N 1.580 124.422 122.820 0.036 0.000 2.511 24 A HA 0.284 4.457 4.320 -0.244 0.000 0.242 24 A C 0.511 178.145 177.584 0.083 0.000 1.069 24 A CA 0.292 52.385 52.037 0.093 0.000 0.763 24 A CB 0.127 19.225 19.000 0.162 0.000 1.001 24 A HN 0.248 nan 8.150 nan 0.000 0.498 25 Q N 1.403 121.198 119.800 -0.008 0.000 2.702 25 Q HA 0.529 4.722 4.340 -0.244 0.000 0.289 25 Q C -1.493 174.438 176.000 -0.114 0.000 0.923 25 Q CA -1.089 54.560 55.803 -0.257 0.000 0.787 25 Q CB 0.666 29.242 28.738 -0.270 0.000 1.476 25 Q HN 0.412 nan 8.270 nan 0.000 0.402 26 I N 1.447 121.920 120.570 -0.162 0.000 2.441 26 I HA 0.387 4.411 4.170 -0.244 0.000 0.287 26 I C -0.347 175.763 176.117 -0.011 0.000 1.049 26 I CA 0.078 61.369 61.300 -0.014 0.000 1.381 26 I CB 0.438 38.470 38.000 0.053 0.000 1.409 26 I HN 0.623 nan 8.210 nan 0.000 0.523 27 K N 5.392 125.808 120.400 0.027 0.000 2.565 27 K HA 0.282 4.456 4.320 -0.244 0.000 0.251 27 K C -0.546 176.088 176.600 0.055 0.000 0.956 27 K CA -0.729 55.575 56.287 0.028 0.000 0.809 27 K CB 1.626 34.135 32.500 0.014 0.000 1.267 27 K HN 0.492 nan 8.250 nan 0.000 0.438 28 N N 2.372 121.106 118.700 0.057 0.000 2.758 28 N HA -0.195 4.399 4.740 -0.244 0.000 0.248 28 N C -1.028 174.541 175.510 0.099 0.000 1.076 28 N CA 1.065 54.156 53.050 0.068 0.000 0.696 28 N CB -1.124 37.400 38.487 0.061 0.000 0.979 28 N HN 0.956 nan 8.380 nan 0.000 0.550 29 N N -2.443 116.328 118.700 0.119 0.000 2.725 29 N HA -0.212 4.382 4.740 -0.244 0.000 0.249 29 N C -0.255 175.403 175.510 0.247 0.000 1.103 29 N CA 1.403 54.556 53.050 0.172 0.000 0.707 29 N CB -0.840 37.732 38.487 0.141 0.000 1.043 29 N HN 0.785 nan 8.380 nan 0.000 0.553 30 A N -1.252 121.693 122.820 0.208 0.000 2.527 30 A HA 0.780 4.954 4.320 -0.244 0.000 0.293 30 A C -0.481 177.136 177.584 0.055 0.000 1.117 30 A CA -0.590 51.572 52.037 0.208 0.000 0.723 30 A CB 1.563 20.648 19.000 0.143 0.000 1.313 30 A HN 0.053 nan 8.150 nan 0.000 0.411 31 V N 2.434 122.249 119.914 -0.165 0.000 2.385 31 V HA 0.261 4.234 4.120 -0.244 0.000 0.269 31 V C -0.488 175.534 176.094 -0.120 0.000 1.043 31 V CA -0.399 61.751 62.300 -0.251 0.000 0.906 31 V CB 1.014 32.463 31.823 -0.622 0.000 0.995 31 V HN 0.753 nan 8.190 nan 0.000 0.467 32 Q N 4.966 124.744 119.800 -0.038 0.000 2.441 32 Q HA 0.368 4.561 4.340 -0.244 0.000 0.234 32 Q C 0.953 176.952 176.000 -0.003 0.000 1.078 32 Q CA -0.140 55.663 55.803 -0.001 0.000 0.907 32 Q CB 1.368 30.114 28.738 0.013 0.000 1.269 32 Q HN 0.700 nan 8.270 nan 0.000 0.502 33 L N 0.754 121.968 121.223 -0.015 0.000 2.042 33 L HA -0.149 4.045 4.340 -0.244 0.000 0.210 33 L C 1.157 178.011 176.870 -0.027 0.000 1.076 33 L CA 1.353 56.172 54.840 -0.036 0.000 0.749 33 L CB -0.369 41.645 42.059 -0.075 0.000 0.893 33 L HN 0.461 nan 8.230 nan 0.000 0.432 34 T N -2.444 112.121 114.554 0.019 0.000 2.929 34 T HA 0.273 4.477 4.350 -0.244 0.000 0.284 34 T C -0.215 174.509 174.700 0.040 0.000 1.014 34 T CA -0.927 61.188 62.100 0.025 0.000 1.051 34 T CB 2.218 71.149 68.868 0.106 0.000 1.028 34 T HN -0.025 nan 8.240 nan 0.000 0.485 35 K N 1.344 121.753 120.400 0.014 0.000 2.436 35 K HA 0.283 4.457 4.320 -0.244 0.000 0.275 35 K C -0.066 176.541 176.600 0.010 0.000 0.999 35 K CA -0.132 56.154 56.287 -0.001 0.000 0.980 35 K CB 0.107 32.593 32.500 -0.024 0.000 0.919 35 K HN 0.932 nan 8.250 nan 0.000 0.484 36 T N 0.589 115.144 114.554 0.002 0.000 2.900 36 T HA 0.283 4.487 4.350 -0.244 0.000 0.295 36 T C -0.504 174.190 174.700 -0.011 0.000 1.044 36 T CA -1.109 60.995 62.100 0.007 0.000 0.995 36 T CB 1.387 70.269 68.868 0.023 0.000 1.072 36 T HN 0.652 nan 8.240 nan 0.000 0.473 37 D N 1.162 121.553 120.400 -0.014 0.000 2.325 37 D HA 0.190 4.684 4.640 -0.244 0.000 0.262 37 D C 1.608 177.903 176.300 -0.010 0.000 1.263 37 D CA -0.126 53.862 54.000 -0.019 0.000 1.020 37 D CB -0.083 40.703 40.800 -0.023 0.000 1.117 37 D HN 0.563 nan 8.370 nan 0.000 0.545 38 S N -1.677 114.017 115.700 -0.010 0.000 2.595 38 S HA -0.084 4.239 4.470 -0.244 0.000 0.235 38 S C 0.699 175.299 174.600 0.001 0.000 0.974 38 S CA 0.137 58.333 58.200 -0.006 0.000 0.942 38 S CB -0.569 62.627 63.200 -0.007 0.000 0.766 38 S HN 0.441 nan 8.310 nan 0.000 0.536 39 N N 0.777 119.479 118.700 0.005 0.000 2.184 39 N HA 0.218 4.812 4.740 -0.244 0.000 0.206 39 N C 1.082 176.603 175.510 0.018 0.000 1.151 39 N CA 0.653 53.710 53.050 0.011 0.000 0.878 39 N CB 0.833 39.328 38.487 0.013 0.000 1.014 39 N HN 0.606 nan 8.380 nan 0.000 0.512 40 G N 1.314 110.124 108.800 0.017 0.000 2.136 40 G HA2 -0.240 3.573 3.960 -0.244 0.000 0.242 40 G HA3 -0.240 3.573 3.960 -0.244 0.000 0.242 40 G C -0.216 174.706 174.900 0.037 0.000 0.989 40 G CA -0.302 44.813 45.100 0.025 0.000 0.682 40 G HN 0.245 nan 8.290 nan 0.000 0.522 41 N N 1.757 120.479 118.700 0.037 0.000 2.499 41 N HA 0.412 5.005 4.740 -0.244 0.000 0.281 41 N C -2.254 173.297 175.510 0.068 0.000 1.098 41 N CA -1.204 51.883 53.050 0.062 0.000 0.979 41 N CB 1.661 40.185 38.487 0.062 0.000 1.121 41 N HN 0.202 nan 8.380 nan 0.000 0.466 42 P HA 0.014 nan 4.420 nan 0.000 0.269 42 P C -0.246 177.070 177.300 0.027 0.000 1.209 42 P CA -0.189 63.007 63.100 0.160 0.000 0.776 42 P CB 0.877 32.746 31.700 0.281 0.000 0.876 43 V N -0.584 119.256 119.914 -0.122 0.000 3.046 43 V HA 0.875 4.849 4.120 -0.244 0.000 0.316 43 V C 0.034 175.884 176.094 -0.407 0.000 1.104 43 V CA -1.301 60.747 62.300 -0.420 0.000 1.006 43 V CB 1.182 32.870 31.823 -0.225 0.000 1.058 43 V HN 0.708 nan 8.190 nan 0.000 0.440 44 A N 0.935 123.443 122.820 -0.520 0.000 2.280 44 A HA 0.625 4.799 4.320 -0.244 0.000 0.268 44 A C 0.844 178.385 177.584 -0.071 0.000 1.111 44 A CA 0.305 52.230 52.037 -0.188 0.000 0.814 44 A CB -0.275 18.648 19.000 -0.128 0.000 1.093 44 A HN 2.164 nan 8.150 nan 0.000 0.498 45 S N -0.726 114.972 115.700 -0.003 0.000 3.310 45 S HA -0.100 4.223 4.470 -0.244 0.000 0.381 45 S C -0.022 174.566 174.600 -0.020 0.000 0.908 45 S CA 1.116 59.312 58.200 -0.007 0.000 1.333 45 S CB -1.548 61.642 63.200 -0.016 0.000 0.931 45 S HN 1.600 nan 8.310 nan 0.000 0.570 46 T N 0.723 115.268 114.554 -0.014 0.000 2.933 46 T HA 0.664 4.868 4.350 -0.244 0.000 0.305 46 T C -0.754 173.914 174.700 -0.055 0.000 1.092 46 T CA -0.465 61.617 62.100 -0.030 0.000 1.008 46 T CB 1.518 70.374 68.868 -0.020 0.000 1.102 46 T HN 0.292 nan 8.240 nan 0.000 0.469 47 V N 2.317 122.191 119.914 -0.067 0.000 2.925 47 V HA 0.991 4.964 4.120 -0.244 0.000 0.311 47 V C 0.386 176.427 176.094 -0.089 0.000 1.104 47 V CA -0.531 61.709 62.300 -0.100 0.000 0.954 47 V CB 2.081 33.849 31.823 -0.092 0.000 1.022 47 V HN 1.275 nan 8.190 nan 0.000 0.427 48 G N 2.676 111.409 108.800 -0.111 0.000 2.755 48 G HA2 0.744 4.558 3.960 -0.244 0.000 0.297 48 G HA3 0.744 4.558 3.960 -0.244 0.000 0.297 48 G C -1.622 173.230 174.900 -0.080 0.000 1.441 48 G CA -0.809 44.249 45.100 -0.069 0.000 0.964 48 G HN 0.625 nan 8.290 nan 0.000 0.540 49 R N 0.238 120.717 120.500 -0.035 0.000 2.739 49 R HA 0.724 4.917 4.340 -0.244 0.000 0.271 49 R C -0.744 175.548 176.300 -0.013 0.000 1.010 49 R CA -0.988 55.107 56.100 -0.009 0.000 0.897 49 R CB 2.494 32.801 30.300 0.012 0.000 1.236 49 R HN 0.746 nan 8.270 nan 0.000 0.466 50 I N -1.376 119.175 120.570 -0.033 0.000 2.934 50 I HA 0.691 4.714 4.170 -0.244 0.000 0.306 50 I C -1.333 174.709 176.117 -0.126 0.000 1.110 50 I CA -1.285 59.911 61.300 -0.174 0.000 1.019 50 I CB 2.266 40.073 38.000 -0.321 0.000 1.227 50 I HN 0.384 nan 8.210 nan 0.000 0.434 51 L N 3.640 124.771 121.223 -0.154 0.000 2.455 51 L HA 0.461 4.654 4.340 -0.244 0.000 0.264 51 L C -0.965 175.892 176.870 -0.021 0.000 0.968 51 L CA -0.512 54.264 54.840 -0.106 0.000 0.827 51 L CB 2.471 44.441 42.059 -0.149 0.000 1.317 51 L HN 0.549 nan 8.230 nan 0.000 0.407 52 F N 1.323 121.266 119.950 -0.011 0.000 2.484 52 F HA 0.095 4.475 4.527 -0.245 0.000 0.360 52 F C 1.588 177.303 175.800 -0.142 0.000 1.101 52 F CA 0.419 58.345 58.000 -0.123 0.000 1.251 52 F CB 1.479 40.250 39.000 -0.381 0.000 1.132 52 F HN 0.674 nan 8.300 nan 0.000 0.570 53 S N 4.174 119.391 115.700 -0.806 0.000 2.368 53 S HA -0.026 4.298 4.470 -0.244 0.000 0.225 53 S C 1.061 175.468 174.600 -0.320 0.000 1.030 53 S CA 0.420 58.324 58.200 -0.494 0.000 0.999 53 S CB -0.829 62.080 63.200 -0.484 0.000 0.844 53 S HN 0.830 nan 8.310 nan 0.000 0.459 54 A N 2.167 124.774 122.820 -0.354 0.000 2.492 54 A HA 0.358 4.532 4.320 -0.244 0.000 0.254 54 A C 0.272 177.981 177.584 0.209 0.000 1.091 54 A CA -0.438 51.639 52.037 0.065 0.000 0.768 54 A CB -0.021 19.181 19.000 0.338 0.000 1.028 54 A HN 0.608 nan 8.150 nan 0.000 0.498 55 Q N 0.832 120.740 119.800 0.180 0.000 2.340 55 Q HA 0.418 4.612 4.340 -0.244 0.000 0.249 55 Q C -0.620 175.623 176.000 0.405 0.000 0.957 55 Q CA -0.312 55.645 55.803 0.258 0.000 0.882 55 Q CB 1.337 30.220 28.738 0.242 0.000 1.235 55 Q HN 0.540 nan 8.270 nan 0.000 0.439 56 V N 1.513 121.604 119.914 0.295 0.000 2.427 56 V HA 0.094 4.067 4.120 -0.244 0.000 0.286 56 V C -0.310 175.782 176.094 -0.003 0.000 1.034 56 V CA -0.508 61.914 62.300 0.203 0.000 0.893 56 V CB 1.158 33.064 31.823 0.137 0.000 0.982 56 V HN 0.750 nan 8.190 nan 0.000 0.452 57 H N 4.081 122.887 119.070 -0.440 0.000 2.982 57 H HA 0.170 4.579 4.556 -0.245 0.000 0.261 57 H C 0.965 176.038 175.328 -0.425 0.000 1.603 57 H CA -0.688 54.739 56.048 -1.033 0.000 1.398 57 H CB 0.772 29.730 29.762 -1.340 0.000 1.693 57 H HN 0.642 nan 8.280 nan 0.000 0.535 58 L N 6.040 127.204 121.223 -0.097 0.000 2.083 58 L HA -0.067 4.126 4.340 -0.244 0.000 0.209 58 L C 0.099 177.093 176.870 0.206 0.000 1.083 58 L CA 1.163 56.073 54.840 0.117 0.000 0.752 58 L CB -0.081 42.099 42.059 0.203 0.000 0.899 58 L HN 0.629 nan 8.230 nan 0.000 0.433 59 W N -1.677 119.521 121.300 -0.170 0.000 3.059 59 W HA 0.488 5.001 4.660 -0.245 0.000 0.329 59 W C -1.250 175.095 176.519 -0.289 0.000 1.246 59 W CA -0.975 56.250 57.345 -0.201 0.000 1.190 59 W CB 0.577 30.002 29.460 -0.059 0.000 1.423 59 W HN -0.071 nan 8.180 nan 0.000 0.571 60 E N 2.208 122.321 120.200 -0.146 0.000 2.265 60 E HA 0.171 4.374 4.350 -0.244 0.000 0.262 60 E C 0.503 177.136 176.600 0.055 0.000 0.889 60 E CA -0.367 55.886 56.400 -0.245 0.000 0.789 60 E CB 2.798 32.277 29.700 -0.368 0.000 1.221 60 E HN 0.528 nan 8.360 nan 0.000 0.414 61 K N 2.303 122.732 120.400 0.049 0.000 1.985 61 K HA -0.166 4.008 4.320 -0.244 0.000 0.210 61 K C 1.851 178.534 176.600 0.138 0.000 1.047 61 K CA 2.104 58.532 56.287 0.235 0.000 0.932 61 K CB -0.152 32.484 32.500 0.227 0.000 0.716 61 K HN 0.543 nan 8.250 nan 0.000 0.439 62 S N 0.626 116.378 115.700 0.087 0.000 2.390 62 S HA -0.247 4.076 4.470 -0.244 0.000 0.234 62 S C 2.016 176.672 174.600 0.093 0.000 1.063 62 S CA 2.245 60.496 58.200 0.084 0.000 1.108 62 S CB -0.999 62.246 63.200 0.075 0.000 0.975 62 S HN 0.512 nan 8.310 nan 0.000 0.442 63 S N 0.134 115.876 115.700 0.070 0.000 2.593 63 S HA 0.318 4.642 4.470 -0.244 0.000 0.217 63 S C 0.884 175.540 174.600 0.094 0.000 0.966 63 S CA 0.695 58.950 58.200 0.092 0.000 0.914 63 S CB -0.313 62.876 63.200 -0.018 0.000 0.776 63 S HN 1.284 nan 8.310 nan 0.000 0.523 64 S N 0.657 116.415 115.700 0.095 0.000 3.587 64 S HA -0.192 4.131 4.470 -0.244 0.000 0.337 64 S C 0.001 174.633 174.600 0.053 0.000 1.119 64 S CA 0.389 58.656 58.200 0.112 0.000 0.976 64 S CB -1.513 61.766 63.200 0.133 0.000 0.922 64 S HN 0.810 nan 8.310 nan 0.000 0.503 65 R N 0.006 120.485 120.500 -0.035 0.000 2.664 65 R HA 0.762 4.955 4.340 -0.244 0.000 0.286 65 R C -0.536 175.767 176.300 0.004 0.000 0.967 65 R CA -0.735 55.287 56.100 -0.129 0.000 0.933 65 R CB 1.920 31.974 30.300 -0.410 0.000 1.146 65 R HN 0.163 nan 8.270 nan 0.000 0.468 66 V N 1.137 121.068 119.914 0.028 0.000 2.823 66 V HA 0.568 4.542 4.120 -0.244 0.000 0.312 66 V C -0.207 175.959 176.094 0.120 0.000 1.072 66 V CA -1.074 61.316 62.300 0.148 0.000 0.937 66 V CB 1.951 33.884 31.823 0.182 0.000 1.013 66 V HN 0.939 nan 8.190 nan 0.000 0.430 67 A N 2.397 125.348 122.820 0.217 0.000 2.340 67 A HA 0.538 4.712 4.320 -0.244 0.000 0.268 67 A C 0.032 177.796 177.584 0.300 0.000 1.100 67 A CA -0.311 51.858 52.037 0.220 0.000 0.803 67 A CB 0.257 19.417 19.000 0.266 0.000 1.043 67 A HN 0.794 nan 8.150 nan 0.000 0.488 68 N N 1.467 120.250 118.700 0.139 0.000 2.444 68 N HA 0.543 5.137 4.740 -0.244 0.000 0.262 68 N C -1.441 174.113 175.510 0.073 0.000 0.974 68 N CA -0.208 52.847 53.050 0.008 0.000 0.933 68 N CB 0.648 39.088 38.487 -0.078 0.000 1.137 68 N HN 0.493 nan 8.380 nan 0.000 0.498 69 F N 0.883 120.876 119.950 0.071 0.000 2.603 69 F HA 0.604 4.982 4.527 -0.250 0.000 0.317 69 F C -0.960 174.755 175.800 -0.143 0.000 1.066 69 F CA -0.910 57.019 58.000 -0.118 0.000 0.941 69 F CB 1.268 40.239 39.000 -0.050 0.000 1.291 69 F HN 0.235 nan 8.300 nan 0.000 0.472 70 Q N 1.143 120.893 119.800 -0.085 0.000 2.372 70 Q HA 0.565 4.759 4.340 -0.244 0.000 0.273 70 Q C -1.560 174.390 176.000 -0.083 0.000 1.078 70 Q CA -1.172 54.596 55.803 -0.058 0.000 0.806 70 Q CB 2.457 31.118 28.738 -0.129 0.000 1.332 70 Q HN 0.818 nan 8.270 nan 0.000 0.435 71 S N 1.893 117.669 115.700 0.126 0.000 2.779 71 S HA 0.258 4.582 4.470 -0.244 0.000 0.293 71 S C -1.435 173.298 174.600 0.222 0.000 1.150 71 S CA -0.420 57.948 58.200 0.279 0.000 1.057 71 S CB 1.081 64.320 63.200 0.065 0.000 1.021 71 S HN 0.578 nan 8.310 nan 0.000 0.485 72 Q N 4.059 124.045 119.800 0.309 0.000 2.312 72 Q HA 0.776 4.970 4.340 -0.244 0.000 0.263 72 Q C -1.328 174.946 176.000 0.456 0.000 0.995 72 Q CA -0.773 55.122 55.803 0.153 0.000 0.853 72 Q CB 1.009 29.794 28.738 0.078 0.000 1.300 72 Q HN 0.698 nan 8.270 nan 0.000 0.448 73 F N -1.051 119.063 119.950 0.273 0.000 2.719 73 F HA 0.651 5.016 4.527 -0.269 0.000 0.309 73 F C -1.640 174.249 175.800 0.149 0.000 1.138 73 F CA -0.950 57.219 58.000 0.283 0.000 0.943 73 F CB 1.117 40.302 39.000 0.308 0.000 1.304 73 F HN 0.290 nan 8.300 nan 0.000 0.445 74 S N 1.524 117.451 115.700 0.379 0.000 2.526 74 S HA 0.882 5.205 4.470 -0.244 0.000 0.293 74 S C -1.326 173.440 174.600 0.277 0.000 1.092 74 S CA -0.655 57.657 58.200 0.188 0.000 0.980 74 S CB 1.762 65.019 63.200 0.094 0.000 1.048 74 S HN 0.867 nan 8.310 nan 0.000 0.483 75 F N -0.532 119.464 119.950 0.076 0.000 2.685 75 F HA 0.907 5.264 4.527 -0.283 0.000 0.315 75 F C -0.687 175.151 175.800 0.064 0.000 1.126 75 F CA -0.971 57.051 58.000 0.038 0.000 0.950 75 F CB 1.133 40.121 39.000 -0.019 0.000 1.360 75 F HN 0.545 nan 8.300 nan 0.000 0.469 76 S N 1.216 117.062 115.700 0.244 0.000 2.541 76 S HA 0.826 5.149 4.470 -0.244 0.000 0.271 76 S C -1.741 173.005 174.600 0.243 0.000 1.133 76 S CA -0.891 57.400 58.200 0.151 0.000 0.876 76 S CB 1.741 64.993 63.200 0.087 0.000 1.105 76 S HN 0.892 nan 8.310 nan 0.000 0.470 77 L N 1.761 123.100 121.223 0.194 0.000 2.356 77 L HA 0.651 4.845 4.340 -0.244 0.000 0.277 77 L C -0.383 176.506 176.870 0.032 0.000 0.996 77 L CA -0.663 54.230 54.840 0.088 0.000 0.822 77 L CB 1.921 44.048 42.059 0.114 0.000 1.256 77 L HN 0.658 nan 8.230 nan 0.000 0.413 78 K N 1.869 122.270 120.400 0.002 0.000 2.371 78 K HA 0.735 4.909 4.320 -0.244 0.000 0.251 78 K C -1.095 175.503 176.600 -0.003 0.000 0.934 78 K CA -0.592 55.697 56.287 0.004 0.000 0.798 78 K CB 2.651 35.164 32.500 0.022 0.000 1.204 78 K HN 0.517 nan 8.250 nan 0.000 0.427 79 S N 1.416 117.106 115.700 -0.017 0.000 2.535 79 S HA 0.360 4.684 4.470 -0.244 0.000 0.272 79 S C -2.328 172.245 174.600 -0.045 0.000 1.149 79 S CA -1.094 57.085 58.200 -0.036 0.000 0.888 79 S CB 1.360 64.496 63.200 -0.107 0.000 1.110 79 S HN 0.493 nan 8.310 nan 0.000 0.463 80 P HA 0.149 nan 4.420 nan 0.000 0.231 80 P C 0.176 177.434 177.300 -0.070 0.000 1.168 80 P CA 0.283 63.370 63.100 -0.021 0.000 0.779 80 P CB 0.079 31.801 31.700 0.038 0.000 0.844 81 L N 0.421 121.552 121.223 -0.152 0.000 2.421 81 L HA 0.196 4.390 4.340 -0.244 0.000 0.263 81 L C 1.824 178.626 176.870 -0.114 0.000 1.122 81 L CA -0.262 54.480 54.840 -0.165 0.000 0.804 81 L CB 0.672 42.556 42.059 -0.293 0.000 1.150 81 L HN -0.133 nan 8.230 nan 0.000 0.457 82 S N -0.863 114.785 115.700 -0.087 0.000 2.575 82 S HA -0.007 4.317 4.470 -0.244 0.000 0.215 82 S C 0.605 175.164 174.600 -0.068 0.000 0.966 82 S CA -0.062 58.098 58.200 -0.067 0.000 0.911 82 S CB -0.352 62.819 63.200 -0.049 0.000 0.780 82 S HN 0.827 nan 8.310 nan 0.000 0.514 83 N N 1.026 119.675 118.700 -0.083 0.000 2.642 83 N HA 0.229 4.822 4.740 -0.244 0.000 0.308 83 N C 0.206 175.668 175.510 -0.080 0.000 1.914 83 N CA -0.243 52.768 53.050 -0.064 0.000 0.893 83 N CB 0.052 38.515 38.487 -0.041 0.000 1.322 83 N HN 0.223 nan 8.380 nan 0.000 0.490 84 G N -0.007 108.735 108.800 -0.098 0.000 2.484 84 G HA2 0.459 4.273 3.960 -0.244 0.000 0.235 84 G HA3 0.459 4.273 3.960 -0.244 0.000 0.235 84 G C -0.349 174.548 174.900 -0.006 0.000 1.282 84 G CA 0.236 45.280 45.100 -0.094 0.000 0.857 84 G HN 0.651 nan 8.290 nan 0.000 0.571 85 A N 1.076 123.926 122.820 0.051 0.000 2.564 85 A HA 0.726 4.899 4.320 -0.244 0.000 0.288 85 A C 0.299 178.030 177.584 0.245 0.000 1.164 85 A CA -0.537 51.576 52.037 0.125 0.000 0.712 85 A CB 1.350 20.408 19.000 0.098 0.000 1.303 85 A HN 0.511 nan 8.150 nan 0.000 0.418 86 D N -0.643 119.914 120.400 0.262 0.000 2.455 86 D HA 0.389 4.883 4.640 -0.244 0.000 0.228 86 D C 0.701 177.115 176.300 0.189 0.000 1.070 86 D CA 1.485 55.584 54.000 0.165 0.000 0.881 86 D CB 1.339 42.192 40.800 0.089 0.000 1.087 86 D HN 1.078 nan 8.370 nan 0.000 0.498 87 G N 0.894 109.886 108.800 0.319 0.000 2.352 87 G HA2 0.257 4.071 3.960 -0.244 0.000 0.302 87 G HA3 0.257 4.071 3.960 -0.244 0.000 0.302 87 G C -2.044 172.953 174.900 0.161 0.000 1.370 87 G CA -0.803 44.448 45.100 0.253 0.000 0.918 87 G HN 0.078 nan 8.290 nan 0.000 0.610 88 I N -0.062 120.550 120.570 0.071 0.000 2.689 88 I HA 0.848 4.872 4.170 -0.244 0.000 0.299 88 I C -0.264 175.813 176.117 -0.067 0.000 1.059 88 I CA -1.090 60.160 61.300 -0.083 0.000 1.055 88 I CB 1.930 39.751 38.000 -0.299 0.000 1.243 88 I HN 1.379 nan 8.210 nan 0.000 0.425 89 A N 5.931 128.715 122.820 -0.060 0.000 2.449 89 A HA 0.623 4.797 4.320 -0.244 0.000 0.302 89 A C -1.619 175.952 177.584 -0.023 0.000 1.048 89 A CA -0.440 51.596 52.037 -0.001 0.000 0.708 89 A CB 1.230 20.174 19.000 -0.094 0.000 1.274 89 A HN 0.649 nan 8.150 nan 0.000 0.410 90 F N 3.360 123.195 119.950 -0.192 0.000 2.404 90 F HA 0.762 5.134 4.527 -0.258 0.000 0.345 90 F C -0.855 174.832 175.800 -0.188 0.000 1.110 90 F CA -1.398 56.213 58.000 -0.649 0.000 1.130 90 F CB 0.693 39.361 39.000 -0.552 0.000 1.129 90 F HN 0.584 nan 8.300 nan 0.000 0.500 91 F N 5.111 124.207 119.950 -1.424 0.000 2.645 91 F HA 0.784 5.163 4.527 -0.246 0.000 0.310 91 F C -2.039 173.162 175.800 -0.998 0.000 1.102 91 F CA -2.132 55.275 58.000 -0.989 0.000 0.952 91 F CB 0.958 39.617 39.000 -0.569 0.000 1.326 91 F HN 0.297 nan 8.300 nan 0.000 0.456 92 I N 2.284 122.486 120.570 -0.613 0.000 2.466 92 I HA 0.834 4.857 4.170 -0.244 0.000 0.289 92 I C -0.437 175.534 176.117 -0.242 0.000 1.026 92 I CA -0.851 60.138 61.300 -0.518 0.000 1.078 92 I CB 1.558 39.342 38.000 -0.361 0.000 1.249 92 I HN 1.067 nan 8.210 nan 0.000 0.429 93 A N 7.621 130.301 122.820 -0.232 0.000 2.581 93 A HA 0.835 5.009 4.320 -0.244 0.000 0.290 93 A C -2.929 174.623 177.584 -0.054 0.000 1.119 93 A CA -1.372 50.624 52.037 -0.068 0.000 0.670 93 A CB 1.569 20.601 19.000 0.052 0.000 1.280 93 A HN 0.395 nan 8.150 nan 0.000 0.425 94 P HA 0.109 nan 4.420 nan 0.000 0.266 94 P C -2.153 175.139 177.300 -0.014 0.000 1.193 94 P CA -0.424 62.682 63.100 0.010 0.000 0.770 94 P CB 0.127 31.839 31.700 0.020 0.000 0.836 95 P HA -0.197 nan 4.420 nan 0.000 0.216 95 P C 0.882 178.159 177.300 -0.039 0.000 1.150 95 P CA 1.761 64.845 63.100 -0.027 0.000 0.843 95 P CB -0.214 31.476 31.700 -0.016 0.000 0.787 96 D N -2.445 117.937 120.400 -0.030 0.000 2.328 96 D HA -0.026 4.467 4.640 -0.244 0.000 0.226 96 D C 0.394 176.680 176.300 -0.024 0.000 1.066 96 D CA 0.205 54.186 54.000 -0.031 0.000 0.861 96 D CB -1.464 39.319 40.800 -0.029 0.000 0.912 96 D HN 0.001 nan 8.370 nan 0.000 0.521 97 T N 0.584 115.128 114.554 -0.016 0.000 2.923 97 T HA 0.225 4.428 4.350 -0.244 0.000 0.304 97 T C 0.168 174.865 174.700 -0.005 0.000 1.044 97 T CA 0.612 62.711 62.100 -0.002 0.000 1.141 97 T CB 0.169 69.062 68.868 0.042 0.000 1.023 97 T HN 0.449 nan 8.240 nan 0.000 0.533 98 T N 2.494 117.035 114.554 -0.023 0.000 2.883 98 T HA 0.578 4.782 4.350 -0.244 0.000 0.296 98 T C 0.048 174.709 174.700 -0.064 0.000 1.117 98 T CA -1.049 61.031 62.100 -0.032 0.000 1.006 98 T CB 0.759 69.607 68.868 -0.032 0.000 1.191 98 T HN 0.577 nan 8.240 nan 0.000 0.508 99 I N 2.523 123.049 120.570 -0.073 0.000 2.662 99 I HA 0.184 4.207 4.170 -0.244 0.000 0.285 99 I C -2.056 174.006 176.117 -0.091 0.000 1.161 99 I CA -1.494 59.741 61.300 -0.109 0.000 1.415 99 I CB -0.035 37.909 38.000 -0.093 0.000 1.385 99 I HN 0.452 nan 8.210 nan 0.000 0.552 100 P HA 0.001 nan 4.420 nan 0.000 0.269 100 P C -0.246 177.021 177.300 -0.054 0.000 1.209 100 P CA -0.219 62.836 63.100 -0.075 0.000 0.776 100 P CB 0.611 32.261 31.700 -0.084 0.000 0.876 101 S N 2.119 117.798 115.700 -0.036 0.000 2.537 101 S HA 0.324 4.647 4.470 -0.244 0.000 0.286 101 S C 1.276 175.864 174.600 -0.021 0.000 1.299 101 S CA 0.743 58.927 58.200 -0.026 0.000 1.067 101 S CB -1.234 61.955 63.200 -0.018 0.000 0.864 101 S HN 0.900 nan 8.310 nan 0.000 0.494 102 G N 3.324 112.111 108.800 -0.020 0.000 2.221 102 G HA2 -0.267 3.547 3.960 -0.244 0.000 0.265 102 G HA3 -0.267 3.547 3.960 -0.244 0.000 0.265 102 G C 0.529 175.422 174.900 -0.011 0.000 1.041 102 G CA 0.614 45.707 45.100 -0.012 0.000 0.807 102 G HN 1.557 nan 8.290 nan 0.000 0.502 103 S N -0.781 114.903 115.700 -0.028 0.000 2.634 103 S HA 0.526 4.849 4.470 -0.244 0.000 0.221 103 S C 1.495 176.076 174.600 -0.033 0.000 0.952 103 S CA 0.648 58.830 58.200 -0.030 0.000 0.930 103 S CB 0.576 63.729 63.200 -0.077 0.000 0.780 103 S HN 1.471 nan 8.310 nan 0.000 0.498 104 G N 0.694 109.479 108.800 -0.026 0.000 2.631 104 G HA2 0.476 4.289 3.960 -0.244 0.000 0.271 104 G HA3 0.476 4.289 3.960 -0.244 0.000 0.271 104 G C 0.875 175.773 174.900 -0.004 0.000 1.302 104 G CA -0.096 44.989 45.100 -0.025 0.000 1.002 104 G HN 1.202 nan 8.290 nan 0.000 0.519 105 G N -0.664 108.138 108.800 0.004 0.000 2.574 105 G HA2 0.045 3.859 3.960 -0.244 0.000 0.286 105 G HA3 0.045 3.859 3.960 -0.244 0.000 0.286 105 G C 1.454 176.370 174.900 0.027 0.000 1.212 105 G CA 0.890 46.006 45.100 0.027 0.000 0.979 105 G HN 1.844 nan 8.290 nan 0.000 0.557 106 G N -0.282 108.545 108.800 0.044 0.000 2.708 106 G HA2 0.244 4.058 3.960 -0.244 0.000 0.210 106 G HA3 0.244 4.058 3.960 -0.244 0.000 0.210 106 G C 1.561 176.489 174.900 0.046 0.000 1.141 106 G CA 1.050 46.178 45.100 0.047 0.000 0.788 106 G HN 0.677 nan 8.290 nan 0.000 0.531 107 L N -0.140 121.114 121.223 0.053 0.000 2.599 107 L HA 0.269 4.462 4.340 -0.244 0.000 0.230 107 L C 1.334 178.256 176.870 0.087 0.000 1.141 107 L CA -0.140 54.767 54.840 0.111 0.000 0.877 107 L CB -0.146 41.966 42.059 0.088 0.000 1.009 107 L HN 0.151 nan 8.230 nan 0.000 0.447 108 L N 0.163 121.383 121.223 -0.004 0.000 4.605 108 L HA -0.356 3.838 4.340 -0.244 0.000 0.441 108 L C 1.263 178.016 176.870 -0.194 0.000 1.115 108 L CA 0.565 55.344 54.840 -0.100 0.000 0.959 108 L CB -2.410 39.596 42.059 -0.089 0.000 1.867 108 L HN 0.589 nan 8.230 nan 0.000 0.980 109 G N -1.111 107.589 108.800 -0.166 0.000 2.143 109 G HA2 -0.314 3.499 3.960 -0.244 0.000 0.249 109 G HA3 -0.314 3.499 3.960 -0.244 0.000 0.249 109 G C 0.592 175.267 174.900 -0.374 0.000 0.981 109 G CA 0.437 45.402 45.100 -0.225 0.000 0.665 109 G HN 0.393 nan 8.290 nan 0.000 0.528 110 L N -1.956 118.995 121.223 -0.454 0.000 2.500 110 L HA 0.462 4.655 4.340 -0.244 0.000 0.219 110 L C 0.570 176.890 176.870 -0.916 0.000 1.057 110 L CA 0.264 54.587 54.840 -0.863 0.000 0.854 110 L CB 0.213 41.540 42.059 -1.221 0.000 1.078 110 L HN 0.147 nan 8.230 nan 0.000 0.480 111 F N 0.147 120.002 119.950 -0.159 0.000 2.495 111 F HA 0.634 5.007 4.527 -0.257 0.000 0.327 111 F C 0.490 176.246 175.800 -0.074 0.000 1.103 111 F CA -1.099 56.840 58.000 -0.100 0.000 0.949 111 F CB 1.074 40.028 39.000 -0.076 0.000 1.142 111 F HN -0.238 nan 8.300 nan 0.000 0.457 112 A N 3.220 126.103 122.820 0.105 0.000 2.340 112 A HA 0.707 4.881 4.320 -0.244 0.000 0.268 112 A C -2.176 175.450 177.584 0.070 0.000 1.100 112 A CA -1.274 50.795 52.037 0.052 0.000 0.803 112 A CB -0.277 18.738 19.000 0.026 0.000 1.043 112 A HN 0.595 nan 8.150 nan 0.000 0.488 123 Q N 0.136 119.954 119.800 0.030 0.000 2.290 123 Q HA 0.698 4.892 4.340 -0.244 0.000 0.259 123 Q C -1.025 174.990 176.000 0.025 0.000 0.941 123 Q CA -0.765 55.063 55.803 0.041 0.000 0.912 123 Q CB 1.820 30.591 28.738 0.055 0.000 1.244 123 Q HN 0.930 nan 8.270 nan 0.000 0.441 124 V N 3.511 123.446 119.914 0.034 0.000 3.234 124 V HA 0.473 4.447 4.120 -0.244 0.000 0.280 124 V C -2.092 174.024 176.094 0.037 0.000 1.580 124 V CA -0.559 61.752 62.300 0.018 0.000 1.032 124 V CB 2.318 34.119 31.823 -0.036 0.000 1.203 124 V HN 0.743 nan 8.190 nan 0.000 0.459 125 I N 4.107 124.685 120.570 0.013 0.000 2.500 125 I HA 0.805 4.829 4.170 -0.244 0.000 0.286 125 I C -0.160 175.963 176.117 0.010 0.000 1.063 125 I CA -0.410 60.911 61.300 0.035 0.000 1.062 125 I CB 1.744 39.765 38.000 0.035 0.000 1.223 125 I HN 0.894 nan 8.210 nan 0.000 0.435 126 A N 5.915 128.768 122.820 0.055 0.000 2.435 126 A HA 0.871 5.045 4.320 -0.244 0.000 0.304 126 A C -1.198 176.426 177.584 0.067 0.000 1.064 126 A CA -0.535 51.524 52.037 0.037 0.000 0.727 126 A CB 2.065 21.080 19.000 0.026 0.000 1.284 126 A HN 0.359 nan 8.150 nan 0.000 0.415 127 V N 2.841 122.816 119.914 0.101 0.000 2.349 127 V HA 0.352 4.326 4.120 -0.244 0.000 0.284 127 V C -0.316 175.733 176.094 -0.076 0.000 1.014 127 V CA -0.396 61.927 62.300 0.038 0.000 0.826 127 V CB 0.910 32.877 31.823 0.239 0.000 1.009 127 V HN 0.991 nan 8.190 nan 0.000 0.431 128 E N 4.057 124.089 120.200 -0.281 0.000 2.191 128 E HA 0.675 4.879 4.350 -0.244 0.000 0.274 128 E C -1.582 174.619 176.600 -0.665 0.000 0.948 128 E CA -0.776 55.444 56.400 -0.300 0.000 0.802 128 E CB 1.875 31.451 29.700 -0.207 0.000 1.137 128 E HN 0.388 nan 8.360 nan 0.000 0.397 129 F N 2.035 121.774 119.950 -0.351 0.000 2.311 129 F HA 0.272 4.638 4.527 -0.268 0.000 0.371 129 F C -0.359 175.303 175.800 -0.229 0.000 1.083 129 F CA -0.889 56.795 58.000 -0.527 0.000 1.113 129 F CB 0.980 39.535 39.000 -0.742 0.000 1.349 129 F HN 0.301 nan 8.300 nan 0.000 0.470 130 D N 0.984 121.276 120.400 -0.179 0.000 2.177 130 D HA 0.265 4.758 4.640 -0.244 0.000 0.247 130 D C 1.048 177.482 176.300 0.225 0.000 1.063 130 D CA 0.038 53.996 54.000 -0.070 0.000 0.867 130 D CB 2.081 42.618 40.800 -0.438 0.000 1.168 130 D HN 0.546 nan 8.370 nan 0.000 0.445 131 T N -3.084 111.601 114.554 0.219 0.000 3.056 131 T HA 0.159 4.363 4.350 -0.244 0.000 0.243 131 T C 0.954 175.718 174.700 0.106 0.000 0.995 131 T CA -0.198 62.006 62.100 0.172 0.000 1.091 131 T CB -0.275 68.683 68.868 0.150 0.000 0.990 131 T HN 0.307 nan 8.240 nan 0.000 0.464 132 F N 2.042 122.055 119.950 0.105 0.000 2.390 132 F HA 0.702 5.082 4.527 -0.244 0.000 0.361 132 F C 1.159 177.034 175.800 0.126 0.000 1.124 132 F CA -2.402 55.654 58.000 0.095 0.000 1.149 132 F CB -1.493 nan 39.000 nan 0.000 1.160 132 F HN 0.694 nan 8.300 nan 0.000 0.501 138 N N -0.023 118.246 118.700 -0.718 0.000 2.540 138 N HA 0.749 5.343 4.740 -0.244 0.000 0.275 138 N C 0.243 175.385 175.510 -0.613 0.000 1.053 138 N CA -0.118 52.468 53.050 -0.775 0.000 0.876 138 N CB 1.396 nan 38.487 nan 0.000 1.284 138 N HN 0.759 nan 8.380 nan 0.000 0.518 139 T N -1.571 112.541 114.554 -0.737 0.000 3.416 139 T HA 0.443 4.647 4.350 -0.244 0.000 0.298 139 T C -0.051 174.646 174.700 -0.006 0.000 0.874 139 T CA 0.657 62.627 62.100 -0.216 0.000 0.901 139 T CB -0.513 68.365 68.868 0.016 0.000 1.215 139 T HN 1.281 nan 8.240 nan 0.000 0.677 140 W N -0.861 120.335 121.300 -0.172 0.000 2.923 140 W HA 0.586 5.211 4.660 -0.058 0.000 0.373 140 W C -1.062 175.365 176.519 -0.154 0.000 1.205 140 W CA -0.732 56.493 57.345 -0.200 0.000 1.180 140 W CB 0.309 29.467 29.460 -0.503 0.000 1.477 140 W HN 0.061 nan 8.180 nan 0.000 0.581 141 D N 2.093 122.607 120.400 0.190 0.000 2.365 141 D HA 0.320 4.814 4.640 -0.244 0.000 0.237 141 D C -1.218 175.238 176.300 0.260 0.000 1.190 141 D CA -1.438 52.629 54.000 0.112 0.000 0.867 141 D CB 0.697 nan 40.800 nan 0.000 1.050 141 D HN 0.396 nan 8.370 nan 0.000 0.491 142 P HA -0.249 nan 4.420 nan 0.000 0.220 142 P C 1.498 178.911 177.300 0.189 0.000 1.144 142 P CA 1.680 64.904 63.100 0.208 0.000 0.800 142 P CB -0.066 31.648 31.700 0.022 0.000 0.772 143 N N -0.530 118.247 118.700 0.127 0.000 2.106 143 N HA -0.096 4.498 4.740 -0.244 0.000 0.188 143 N C 0.979 176.553 175.510 0.107 0.000 1.029 143 N CA 1.042 54.149 53.050 0.096 0.000 0.848 143 N CB -1.001 nan 38.487 nan 0.000 1.007 143 N HN 0.150 nan 8.380 nan 0.000 0.423 144 Y N -0.081 120.300 120.300 0.135 0.000 2.496 144 Y HA 0.584 4.987 4.550 -0.244 0.000 0.331 144 Y C -2.054 173.949 175.900 0.172 0.000 1.140 144 Y CA -3.015 55.157 58.100 0.119 0.000 1.166 144 Y CB 1.490 40.017 38.460 0.111 0.000 1.249 144 Y HN 0.309 nan 8.280 nan 0.000 0.479 145 P HA 0.155 nan 4.420 nan 0.000 0.272 145 P C -0.854 176.653 177.300 0.345 0.000 1.254 145 P CA 0.384 63.608 63.100 0.207 0.000 0.795 145 P CB 0.660 32.399 31.700 0.065 0.000 1.022 146 H N -2.034 117.120 119.070 0.140 0.000 3.042 146 H HA 0.467 5.066 4.556 0.072 0.000 0.346 146 H C -1.339 173.936 175.328 -0.089 0.000 1.294 146 H CA -1.006 55.080 56.048 0.062 0.000 1.141 146 H CB 0.231 29.909 29.762 -0.139 0.000 1.872 146 H HN 0.198 nan 8.280 nan 0.000 0.541 147 I N 1.512 121.953 120.570 -0.214 0.000 2.331 147 I HA 0.522 4.546 4.170 -0.244 0.000 0.292 147 I C 0.566 176.463 176.117 -0.366 0.000 0.998 147 I CA -0.321 60.630 61.300 -0.582 0.000 1.267 147 I CB 1.656 39.303 38.000 -0.587 0.000 1.386 147 I HN 0.750 nan 8.210 nan 0.000 0.476 148 G N 6.746 115.270 108.800 -0.460 0.000 2.591 148 G HA2 0.716 4.530 3.960 -0.244 0.000 0.306 148 G HA3 0.716 4.530 3.960 -0.244 0.000 0.306 148 G C -0.979 173.803 174.900 -0.198 0.000 1.334 148 G CA -0.527 44.443 45.100 -0.216 0.000 0.981 148 G HN 0.447 nan 8.290 nan 0.000 0.491 149 I N 1.591 122.089 120.570 -0.119 0.000 2.392 149 I HA 0.306 4.330 4.170 -0.244 0.000 0.295 149 I C -0.751 175.322 176.117 -0.075 0.000 0.985 149 I CA -0.669 60.584 61.300 -0.077 0.000 1.221 149 I CB 1.769 39.731 38.000 -0.063 0.000 1.366 149 I HN 0.306 nan 8.210 nan 0.000 0.467 150 D N 6.161 126.561 120.400 0.000 0.000 2.498 150 D HA 0.473 4.967 4.640 -0.244 0.000 0.247 150 D C -0.925 175.421 176.300 0.075 0.000 1.070 150 D CA -0.290 53.733 54.000 0.039 0.000 0.842 150 D CB 3.198 44.104 40.800 0.177 0.000 1.361 150 D HN 0.065 nan 8.370 nan 0.000 0.484 151 V N 2.688 122.640 119.914 0.063 0.000 2.531 151 V HA 0.207 4.181 4.120 -0.244 0.000 0.301 151 V C 0.454 176.608 176.094 0.099 0.000 1.034 151 V CA -0.648 61.704 62.300 0.087 0.000 0.865 151 V CB 1.322 33.206 31.823 0.101 0.000 0.995 151 V HN 0.671 nan 8.190 nan 0.000 0.424 152 N N 2.533 121.298 118.700 0.108 0.000 1.161 152 N HA -0.298 4.295 4.740 -0.244 0.000 0.111 152 N C 1.430 177.041 175.510 0.168 0.000 0.779 152 N CA 1.943 55.060 53.050 0.113 0.000 0.845 152 N CB -0.745 37.790 38.487 0.081 0.000 1.034 152 N HN 0.967 nan 8.380 nan 0.000 0.629 153 S N -0.445 115.328 115.700 0.122 0.000 2.650 153 S HA 0.242 4.565 4.470 -0.244 0.000 0.219 153 S C 0.599 175.208 174.600 0.015 0.000 0.960 153 S CA 0.095 58.361 58.200 0.110 0.000 0.925 153 S CB -0.531 62.715 63.200 0.077 0.000 0.775 153 S HN 0.411 nan 8.310 nan 0.000 0.525 154 I N 2.862 123.441 120.570 0.015 0.000 2.287 154 I HA 0.303 4.327 4.170 -0.244 0.000 0.290 154 I C 0.424 176.492 176.117 -0.081 0.000 1.069 154 I CA -0.507 60.773 61.300 -0.033 0.000 1.237 154 I CB 0.445 38.442 38.000 -0.006 0.000 1.418 154 I HN -0.022 nan 8.210 nan 0.000 0.481 155 R N 3.650 124.047 120.500 -0.172 0.000 2.490 155 R HA 0.295 4.488 4.340 -0.244 0.000 0.278 155 R C 0.583 176.856 176.300 -0.045 0.000 1.069 155 R CA -0.337 55.639 56.100 -0.207 0.000 1.080 155 R CB 0.835 30.900 30.300 -0.392 0.000 1.030 155 R HN 0.640 nan 8.270 nan 0.000 0.491 156 S N 0.246 115.934 115.700 -0.020 0.000 3.628 156 S HA -0.116 4.207 4.470 -0.244 0.000 0.373 156 S C 1.239 175.827 174.600 -0.020 0.000 0.968 156 S CA 0.558 58.794 58.200 0.060 0.000 1.215 156 S CB -1.573 61.834 63.200 0.345 0.000 0.912 156 S HN 0.680 nan 8.310 nan 0.000 0.495 157 V N -3.037 116.780 119.914 -0.163 0.000 2.913 157 V HA 0.256 4.229 4.120 -0.244 0.000 0.260 157 V C 0.647 176.538 176.094 -0.339 0.000 1.098 157 V CA 1.895 64.025 62.300 -0.282 0.000 1.121 157 V CB -0.344 31.163 31.823 -0.527 0.000 0.714 157 V HN 0.519 nan 8.190 nan 0.000 0.487 158 K N 0.434 120.671 120.400 -0.272 0.000 2.557 158 K HA 0.610 4.783 4.320 -0.244 0.000 0.261 158 K C -0.620 175.971 176.600 -0.014 0.000 0.932 158 K CA 0.392 56.603 56.287 -0.127 0.000 0.829 158 K CB 2.065 34.459 32.500 -0.176 0.000 1.358 158 K HN 0.531 nan 8.250 nan 0.000 0.430 159 T N -1.068 113.531 114.554 0.075 0.000 2.754 159 T HA 0.788 4.991 4.350 -0.244 0.000 0.296 159 T C -1.417 173.367 174.700 0.140 0.000 1.205 159 T CA -0.696 61.478 62.100 0.124 0.000 1.009 159 T CB 1.402 70.433 68.868 0.273 0.000 1.368 159 T HN 0.692 nan 8.240 nan 0.000 0.509 160 V N -0.390 119.620 119.914 0.160 0.000 2.891 160 V HA 0.780 4.754 4.120 -0.244 0.000 0.304 160 V C -0.245 176.000 176.094 0.251 0.000 1.171 160 V CA -0.100 62.314 62.300 0.190 0.000 0.943 160 V CB 1.350 33.281 31.823 0.179 0.000 1.037 160 V HN 1.542 nan 8.190 nan 0.000 0.427 161 K N 4.001 124.564 120.400 0.273 0.000 2.485 161 K HA 0.385 4.559 4.320 -0.244 0.000 0.277 161 K C -0.949 175.877 176.600 0.377 0.000 0.990 161 K CA 0.781 57.249 56.287 0.302 0.000 0.994 161 K CB 0.315 32.968 32.500 0.255 0.000 0.906 161 K HN 1.337 nan 8.250 nan 0.000 0.488 162 W N 1.301 122.629 121.300 0.047 0.000 3.031 162 W HA 0.531 4.932 4.660 -0.432 0.000 0.337 162 W C -1.501 174.972 176.519 -0.077 0.000 1.187 162 W CA -1.000 56.199 57.345 -0.244 0.000 1.166 162 W CB 1.792 31.074 29.460 -0.296 0.000 1.437 162 W HN 0.658 nan 8.180 nan 0.000 0.551 163 D N 3.814 123.688 120.400 -0.878 0.000 2.425 163 D HA 0.193 4.687 4.640 -0.244 0.000 0.240 163 D C -0.509 175.173 176.300 -1.030 0.000 1.080 163 D CA -0.672 52.968 54.000 -0.600 0.000 0.836 163 D CB 1.844 42.635 40.800 -0.016 0.000 1.125 163 D HN 0.328 nan 8.370 nan 0.000 0.525 164 R N 2.299 122.227 120.500 -0.953 0.000 2.491 164 R HA 0.250 4.443 4.340 -0.244 0.000 0.283 164 R C -0.343 175.748 176.300 -0.348 0.000 1.072 164 R CA -0.103 55.549 56.100 -0.747 0.000 1.048 164 R CB 0.635 30.650 30.300 -0.475 0.000 0.983 164 R HN 0.327 nan 8.270 nan 0.000 0.450 165 R N 3.478 123.854 120.500 -0.206 0.000 2.487 165 R HA 0.075 4.268 4.340 -0.244 0.000 0.288 165 R C -1.291 174.941 176.300 -0.113 0.000 1.394 165 R CA -0.731 55.223 56.100 -0.244 0.000 1.155 165 R CB 1.090 31.047 30.300 -0.572 0.000 1.156 165 R HN 0.739 nan 8.270 nan 0.000 0.553 166 D N 0.875 121.221 120.400 -0.090 0.000 2.658 166 D HA -0.031 4.463 4.640 -0.244 0.000 0.230 166 D C 1.388 177.669 176.300 -0.031 0.000 1.118 166 D CA 2.504 56.477 54.000 -0.045 0.000 0.848 166 D CB 0.520 41.289 40.800 -0.051 0.000 1.160 166 D HN 0.731 nan 8.370 nan 0.000 0.497 167 G N 2.845 111.647 108.800 0.003 0.000 2.220 167 G HA2 -0.346 3.468 3.960 -0.244 0.000 0.269 167 G HA3 -0.346 3.468 3.960 -0.244 0.000 0.269 167 G C 0.289 175.199 174.900 0.017 0.000 0.977 167 G CA 0.447 45.554 45.100 0.012 0.000 0.634 167 G HN 0.615 nan 8.290 nan 0.000 0.539 168 Q N 0.844 120.650 119.800 0.010 0.000 2.257 168 Q HA 0.556 4.749 4.340 -0.244 0.000 0.255 168 Q C -0.058 176.016 176.000 0.123 0.000 0.920 168 Q CA -0.253 55.570 55.803 0.034 0.000 0.927 168 Q CB 1.327 30.011 28.738 -0.090 0.000 1.229 168 Q HN 0.298 nan 8.270 nan 0.000 0.433 169 S N 1.966 117.725 115.700 0.098 0.000 2.565 169 S HA 0.294 4.617 4.470 -0.244 0.000 0.276 169 S C -0.594 173.999 174.600 -0.012 0.000 1.326 169 S CA -0.520 57.688 58.200 0.013 0.000 1.045 169 S CB 0.485 63.697 63.200 0.019 0.000 0.918 169 S HN 0.386 nan 8.310 nan 0.000 0.505 170 L N 3.795 124.798 121.223 -0.367 0.000 2.343 170 L HA 0.366 4.560 4.340 -0.244 0.000 0.278 170 L C -0.176 176.431 176.870 -0.439 0.000 0.996 170 L CA -0.302 54.204 54.840 -0.557 0.000 0.831 170 L CB 0.985 42.468 42.059 -0.960 0.000 1.232 170 L HN 0.702 nan 8.230 nan 0.000 0.413 171 N N 3.591 122.134 118.700 -0.261 0.000 2.444 171 N HA 0.651 5.244 4.740 -0.244 0.000 0.271 171 N C -0.754 174.590 175.510 -0.277 0.000 1.069 171 N CA -0.658 52.273 53.050 -0.200 0.000 0.965 171 N CB 1.569 39.995 38.487 -0.103 0.000 1.092 171 N HN 0.422 nan 8.380 nan 0.000 0.476 172 V N 1.678 121.327 119.914 -0.442 0.000 2.604 172 V HA 0.572 4.546 4.120 -0.244 0.000 0.305 172 V C -0.545 175.225 176.094 -0.540 0.000 1.043 172 V CA -0.873 61.092 62.300 -0.558 0.000 0.888 172 V CB 1.528 32.779 31.823 -0.953 0.000 0.995 172 V HN 0.797 nan 8.190 nan 0.000 0.429 173 L N 5.836 126.900 121.223 -0.265 0.000 2.342 173 L HA 0.686 4.879 4.340 -0.244 0.000 0.276 173 L C -0.727 176.107 176.870 -0.060 0.000 0.997 173 L CA -0.079 54.669 54.840 -0.152 0.000 0.838 173 L CB 1.702 43.711 42.059 -0.083 0.000 1.224 173 L HN 0.452 nan 8.230 nan 0.000 0.416 174 V N 3.980 123.887 119.914 -0.011 0.000 2.347 174 V HA 0.672 4.646 4.120 -0.244 0.000 0.280 174 V C 0.252 176.417 176.094 0.118 0.000 1.021 174 V CA -0.220 62.149 62.300 0.116 0.000 0.847 174 V CB 1.476 33.434 31.823 0.224 0.000 0.990 174 V HN 0.869 nan 8.190 nan 0.000 0.444 175 T N 1.817 116.404 114.554 0.054 0.000 2.908 175 T HA 0.801 5.005 4.350 -0.244 0.000 0.290 175 T C -1.114 173.502 174.700 -0.140 0.000 1.034 175 T CA -0.667 61.392 62.100 -0.069 0.000 1.010 175 T CB 2.206 71.019 68.868 -0.091 0.000 1.068 175 T HN 0.359 nan 8.240 nan 0.000 0.481 176 F N 2.437 122.022 119.950 -0.609 0.000 2.562 176 F HA 0.562 4.941 4.527 -0.246 0.000 0.319 176 F C -0.996 174.554 175.800 -0.418 0.000 1.154 176 F CA -1.196 56.429 58.000 -0.625 0.000 0.931 176 F CB 1.799 40.055 39.000 -1.240 0.000 1.198 176 F HN 0.716 nan 8.300 nan 0.000 0.444 177 N N 8.169 126.257 118.700 -1.019 0.000 2.469 177 N HA 0.341 4.934 4.740 -0.244 0.000 0.253 177 N C -2.140 172.734 175.510 -1.059 0.000 0.970 177 N CA -2.313 50.282 53.050 -0.760 0.000 0.940 177 N CB 2.309 40.539 38.487 -0.428 0.000 1.128 177 N HN 0.354 nan 8.380 nan 0.000 0.503 178 P HA -0.098 nan 4.420 nan 0.000 0.223 178 P C 0.912 178.057 177.300 -0.259 0.000 1.151 178 P CA 0.900 63.721 63.100 -0.464 0.000 0.787 178 P CB 0.316 31.946 31.700 -0.116 0.000 0.788 179 S N -0.784 114.775 115.700 -0.236 0.000 2.489 179 S HA -0.033 4.290 4.470 -0.244 0.000 0.228 179 S C 1.711 176.222 174.600 -0.148 0.000 0.995 179 S CA 1.403 59.515 58.200 -0.146 0.000 0.934 179 S CB -1.429 61.703 63.200 -0.114 0.000 0.771 179 S HN 0.326 nan 8.310 nan 0.000 0.522 180 T N -2.023 112.405 114.554 -0.210 0.000 2.975 180 T HA 0.366 4.570 4.350 -0.244 0.000 0.261 180 T C 0.561 175.157 174.700 -0.174 0.000 0.984 180 T CA -0.326 61.674 62.100 -0.166 0.000 0.911 180 T CB -0.285 68.490 68.868 -0.155 0.000 1.127 180 T HN 0.345 nan 8.240 nan 0.000 0.514 181 R N 0.588 120.915 120.500 -0.287 0.000 3.641 181 R HA -0.146 4.047 4.340 -0.244 0.000 0.286 181 R C -0.772 175.511 176.300 -0.027 0.000 1.153 181 R CA 0.554 56.557 56.100 -0.162 0.000 0.775 181 R CB -2.491 27.838 30.300 0.048 0.000 1.215 181 R HN 0.464 nan 8.270 nan 0.000 0.474 182 N N 1.006 119.584 118.700 -0.204 0.000 2.420 182 N HA 0.240 4.834 4.740 -0.244 0.000 0.249 182 N C -0.878 174.659 175.510 0.044 0.000 1.033 182 N CA -0.455 52.562 53.050 -0.054 0.000 0.944 182 N CB 0.815 39.245 38.487 -0.095 0.000 1.113 182 N HN 0.172 nan 8.380 nan 0.000 0.502 183 L N 3.970 125.341 121.223 0.246 0.000 2.282 183 L HA 0.407 4.601 4.340 -0.244 0.000 0.287 183 L C -0.771 176.209 176.870 0.183 0.000 1.075 183 L CA -0.134 54.890 54.840 0.308 0.000 0.839 183 L CB 0.021 42.294 42.059 0.358 0.000 1.219 183 L HN 0.502 nan 8.230 nan 0.000 0.434 184 D N 4.027 124.492 120.400 0.110 0.000 2.193 184 D HA 0.463 4.957 4.640 -0.244 0.000 0.249 184 D C -0.836 175.523 176.300 0.098 0.000 1.034 184 D CA -0.160 53.890 54.000 0.083 0.000 0.902 184 D CB 2.558 43.374 40.800 0.027 0.000 1.182 184 D HN 0.250 nan 8.370 nan 0.000 0.436 185 V N 1.846 121.816 119.914 0.093 0.000 2.577 185 V HA 0.317 4.290 4.120 -0.244 0.000 0.303 185 V C -0.300 175.843 176.094 0.081 0.000 1.042 185 V CA -0.750 61.609 62.300 0.099 0.000 0.872 185 V CB 2.204 34.092 31.823 0.108 0.000 0.998 185 V HN 0.280 nan 8.190 nan 0.000 0.423 186 V N 3.783 123.733 119.914 0.059 0.000 2.525 186 V HA 0.870 4.844 4.120 -0.244 0.000 0.299 186 V C 0.059 176.177 176.094 0.040 0.000 1.034 186 V CA -0.420 61.912 62.300 0.053 0.000 0.863 186 V CB 1.787 33.620 31.823 0.017 0.000 0.999 186 V HN 1.007 nan 8.190 nan 0.000 0.423 187 A N 3.615 126.498 122.820 0.105 0.000 2.365 187 A HA 1.010 5.184 4.320 -0.244 0.000 0.318 187 A C -0.081 177.555 177.584 0.086 0.000 1.091 187 A CA -0.338 51.741 52.037 0.069 0.000 0.763 187 A CB 1.864 20.957 19.000 0.155 0.000 1.248 187 A HN 1.003 nan 8.150 nan 0.000 0.442 188 T N -1.103 113.422 114.554 -0.049 0.000 2.883 188 T HA 0.705 4.909 4.350 -0.244 0.000 0.301 188 T C -0.872 173.757 174.700 -0.118 0.000 1.158 188 T CA -0.494 61.583 62.100 -0.039 0.000 1.007 188 T CB 0.834 69.692 68.868 -0.017 0.000 1.186 188 T HN 0.464 nan 8.240 nan 0.000 0.499 189 Y N 0.476 120.836 120.300 0.100 0.000 2.568 189 Y HA 0.421 4.820 4.550 -0.251 0.000 0.327 189 Y C 2.297 178.212 175.900 0.025 0.000 1.163 189 Y CA -0.465 57.677 58.100 0.069 0.000 1.219 189 Y CB 1.885 40.406 38.460 0.102 0.000 1.308 189 Y HN 0.917 nan 8.280 nan 0.000 0.503 190 S N -0.844 114.985 115.700 0.216 0.000 2.440 190 S HA -0.216 4.108 4.470 -0.244 0.000 0.238 190 S C 1.080 175.727 174.600 0.078 0.000 1.010 190 S CA 1.638 59.901 58.200 0.105 0.000 0.972 190 S CB -0.352 62.893 63.200 0.076 0.000 0.774 190 S HN 0.853 nan 8.310 nan 0.000 0.501 191 D N 0.287 120.742 120.400 0.091 0.000 2.340 191 D HA 0.203 4.696 4.640 -0.244 0.000 0.220 191 D C 1.456 177.785 176.300 0.048 0.000 1.039 191 D CA 0.779 54.810 54.000 0.053 0.000 0.866 191 D CB -0.357 40.463 40.800 0.034 0.000 0.913 191 D HN 0.618 nan 8.370 nan 0.000 0.523 192 G N -0.083 108.757 108.800 0.065 0.000 2.232 192 G HA2 -0.252 3.561 3.960 -0.244 0.000 0.226 192 G HA3 -0.252 3.561 3.960 -0.244 0.000 0.226 192 G C 0.475 175.385 174.900 0.018 0.000 0.996 192 G CA 0.106 45.226 45.100 0.033 0.000 0.626 192 G HN 0.406 nan 8.290 nan 0.000 0.509 193 T N 2.072 116.655 114.554 0.049 0.000 2.800 193 T HA 0.327 4.530 4.350 -0.244 0.000 0.283 193 T C 0.509 175.118 174.700 -0.152 0.000 0.999 193 T CA 0.925 63.008 62.100 -0.029 0.000 1.176 193 T CB 0.777 69.710 68.868 0.109 0.000 0.973 193 T HN 0.629 nan 8.240 nan 0.000 0.519 194 R N 2.342 122.658 120.500 -0.306 0.000 2.711 194 R HA 0.537 4.731 4.340 -0.244 0.000 0.284 194 R C -1.588 174.425 176.300 -0.478 0.000 0.968 194 R CA -0.781 55.156 56.100 -0.272 0.000 0.924 194 R CB 1.068 31.305 30.300 -0.105 0.000 1.162 194 R HN 0.628 nan 8.270 nan 0.000 0.465 195 Y N 1.488 121.848 120.300 0.100 0.000 2.421 195 Y HA 0.274 4.724 4.550 -0.166 0.000 0.339 195 Y C -0.662 175.286 175.900 0.080 0.000 0.996 195 Y CA -0.843 57.333 58.100 0.127 0.000 1.046 195 Y CB 2.108 40.689 38.460 0.202 0.000 1.226 195 Y HN 0.581 nan 8.280 nan 0.000 0.445 196 E N 1.511 121.836 120.200 0.208 0.000 2.331 196 E HA 0.789 4.992 4.350 -0.244 0.000 0.275 196 E C -2.058 174.614 176.600 0.119 0.000 0.895 196 E CA -1.212 55.268 56.400 0.134 0.000 0.753 196 E CB 3.053 32.804 29.700 0.086 0.000 1.216 196 E HN 0.408 nan 8.360 nan 0.000 0.434 197 V N 1.480 121.452 119.914 0.096 0.000 2.817 197 V HA 0.615 4.589 4.120 -0.244 0.000 0.303 197 V C -1.549 174.606 176.094 0.101 0.000 1.151 197 V CA 0.036 62.391 62.300 0.092 0.000 0.929 197 V CB 2.070 33.931 31.823 0.064 0.000 1.030 197 V HN 0.976 nan 8.190 nan 0.000 0.427 198 S N 5.640 121.415 115.700 0.125 0.000 2.595 198 S HA 0.913 5.236 4.470 -0.244 0.000 0.281 198 S C -1.259 173.486 174.600 0.242 0.000 1.117 198 S CA -0.715 57.575 58.200 0.150 0.000 0.873 198 S CB 2.159 65.418 63.200 0.098 0.000 1.108 198 S HN 1.501 nan 8.310 nan 0.000 0.477 199 Y N -0.127 120.215 120.300 0.071 0.000 2.565 199 Y HA 0.433 4.843 4.550 -0.233 0.000 0.330 199 Y C -1.071 174.881 175.900 0.086 0.000 1.150 199 Y CA -0.539 57.602 58.100 0.070 0.000 1.055 199 Y CB 1.424 39.927 38.460 0.072 0.000 1.337 199 Y HN 0.965 nan 8.280 nan 0.000 0.457 200 E N 3.836 123.781 120.200 -0.424 0.000 2.316 200 E HA 0.499 4.702 4.350 -0.244 0.000 0.275 200 E C -1.763 174.720 176.600 -0.194 0.000 1.029 200 E CA -0.365 55.880 56.400 -0.258 0.000 0.871 200 E CB 1.325 30.851 29.700 -0.289 0.000 1.022 200 E HN 0.506 nan 8.360 nan 0.000 0.418 201 V N 5.300 125.264 119.914 0.082 0.000 2.653 201 V HA 0.129 4.103 4.120 -0.244 0.000 0.298 201 V C -1.456 174.726 176.094 0.147 0.000 1.097 201 V CA -0.890 61.486 62.300 0.128 0.000 0.908 201 V CB 1.882 33.825 31.823 0.200 0.000 1.024 201 V HN 0.781 nan 8.190 nan 0.000 0.435 202 D N 5.357 125.787 120.400 0.050 0.000 2.402 202 D HA 0.116 4.609 4.640 -0.244 0.000 0.235 202 D C 1.401 177.640 176.300 -0.102 0.000 1.226 202 D CA 0.518 54.519 54.000 0.002 0.000 0.918 202 D CB 1.746 42.510 40.800 -0.060 0.000 1.043 202 D HN 0.724 nan 8.370 nan 0.000 0.506 203 V N 3.237 123.061 119.914 -0.150 0.000 2.546 203 V HA -0.258 3.716 4.120 -0.244 0.000 0.254 203 V C 2.062 177.925 176.094 -0.385 0.000 1.076 203 V CA 1.233 63.389 62.300 -0.239 0.000 1.087 203 V CB -0.656 31.006 31.823 -0.269 0.000 0.674 203 V HN 0.406 nan 8.190 nan 0.000 0.470 204 R N 1.873 121.950 120.500 -0.704 0.000 2.152 204 R HA -0.061 4.132 4.340 -0.244 0.000 0.232 204 R C 2.420 178.357 176.300 -0.605 0.000 1.117 204 R CA 1.588 56.888 56.100 -1.334 0.000 0.981 204 R CB -0.530 28.918 30.300 -1.421 0.000 0.870 204 R HN 0.812 nan 8.270 nan 0.000 0.451 205 S N -0.452 115.061 115.700 -0.312 0.000 2.593 205 S HA 0.029 4.353 4.470 -0.244 0.000 0.217 205 S C 1.532 176.106 174.600 -0.044 0.000 0.966 205 S CA 0.336 58.455 58.200 -0.135 0.000 0.914 205 S CB 0.524 63.668 63.200 -0.092 0.000 0.776 205 S HN 0.232 nan 8.310 nan 0.000 0.523 206 V N -3.148 116.746 119.914 -0.035 0.000 3.380 206 V HA 0.563 4.536 4.120 -0.244 0.000 0.277 206 V C -0.217 175.918 176.094 0.068 0.000 1.590 206 V CA -0.397 61.918 62.300 0.026 0.000 1.019 206 V CB -0.237 31.603 31.823 0.028 0.000 0.828 206 V HN 0.341 nan 8.190 nan 0.000 0.427 207 L N 2.243 123.533 121.223 0.111 0.000 2.409 207 L HA 0.645 4.839 4.340 -0.244 0.000 0.262 207 L C -2.603 174.525 176.870 0.429 0.000 0.992 207 L CA -1.943 53.018 54.840 0.200 0.000 0.817 207 L CB 3.280 45.434 42.059 0.157 0.000 1.350 207 L HN -0.064 nan 8.230 nan 0.000 0.411 208 P HA 0.089 nan 4.420 nan 0.000 0.274 208 P C -0.077 177.312 177.300 0.149 0.000 1.260 208 P CA -0.198 63.074 63.100 0.286 0.000 0.793 208 P CB 0.990 32.774 31.700 0.141 0.000 1.048 209 E N -0.488 119.469 120.200 -0.404 0.000 2.051 209 E HA -0.146 4.057 4.350 -0.244 0.000 0.192 209 E C -0.001 176.353 176.600 -0.409 0.000 0.991 209 E CA 1.464 57.297 56.400 -0.944 0.000 0.799 209 E CB -0.105 29.083 29.700 -0.853 0.000 0.748 209 E HN 0.463 nan 8.360 nan 0.000 0.449 210 W N 0.663 121.865 121.300 -0.163 0.000 2.469 210 W HA 0.352 4.865 4.660 -0.245 0.000 0.320 210 W C -0.109 176.377 176.519 -0.055 0.000 1.086 210 W CA -0.651 56.632 57.345 -0.102 0.000 1.211 210 W CB 1.172 30.527 29.460 -0.175 0.000 1.298 210 W HN -0.204 nan 8.180 nan 0.000 0.525 211 V N 0.324 120.340 119.914 0.170 0.000 3.165 211 V HA 0.703 4.677 4.120 -0.244 0.000 0.309 211 V C -0.872 175.238 176.094 0.027 0.000 1.267 211 V CA -1.838 60.499 62.300 0.062 0.000 1.067 211 V CB 2.248 34.069 31.823 -0.004 0.000 1.082 211 V HN 0.552 nan 8.190 nan 0.000 0.451 212 R N 0.033 120.485 120.500 -0.081 0.000 2.750 212 R HA 0.845 5.039 4.340 -0.244 0.000 0.281 212 R C -1.213 174.895 176.300 -0.319 0.000 0.972 212 R CA -0.544 55.478 56.100 -0.130 0.000 0.912 212 R CB 2.345 32.570 30.300 -0.125 0.000 1.187 212 R HN 1.041 nan 8.270 nan 0.000 0.464 213 V N -1.011 118.724 119.914 -0.298 0.000 2.815 213 V HA 1.037 5.011 4.120 -0.244 0.000 0.314 213 V C 0.055 175.901 176.094 -0.413 0.000 1.064 213 V CA -0.323 61.684 62.300 -0.489 0.000 0.952 213 V CB 1.670 33.303 31.823 -0.317 0.000 1.020 213 V HN 0.950 nan 8.190 nan 0.000 0.439 214 G N 1.421 109.666 108.800 -0.924 0.000 2.348 214 G HA2 0.607 4.421 3.960 -0.244 0.000 0.296 214 G HA3 0.607 4.421 3.960 -0.244 0.000 0.296 214 G C -2.074 172.234 174.900 -0.986 0.000 1.258 214 G CA -0.668 43.978 45.100 -0.757 0.000 0.868 214 G HN 0.730 nan 8.290 nan 0.000 0.488 215 F N -0.120 119.631 119.950 -0.332 0.000 2.593 215 F HA 0.873 5.244 4.527 -0.259 0.000 0.320 215 F C 0.483 176.299 175.800 0.027 0.000 1.060 215 F CA -0.847 57.066 58.000 -0.145 0.000 0.940 215 F CB 2.569 41.319 39.000 -0.417 0.000 1.268 215 F HN 0.546 nan 8.300 nan 0.000 0.475 216 S N 0.690 116.416 115.700 0.044 0.000 2.564 216 S HA 0.950 5.274 4.470 -0.244 0.000 0.274 216 S C -1.468 173.006 174.600 -0.210 0.000 1.124 216 S CA -0.228 57.865 58.200 -0.177 0.000 0.869 216 S CB 1.596 64.472 63.200 -0.540 0.000 1.105 216 S HN 1.163 nan 8.310 nan 0.000 0.472 217 A N 1.386 124.048 122.820 -0.263 0.000 2.608 217 A HA 0.977 5.150 4.320 -0.244 0.000 0.292 217 A C -1.042 176.286 177.584 -0.428 0.000 1.066 217 A CA -0.117 51.676 52.037 -0.406 0.000 0.676 217 A CB 0.934 19.599 19.000 -0.558 0.000 1.277 217 A HN 1.849 nan 8.150 nan 0.000 0.413 218 A N -0.101 122.422 122.820 -0.494 0.000 2.610 218 A HA 0.908 5.082 4.320 -0.244 0.000 0.291 218 A C -0.764 176.736 177.584 -0.139 0.000 1.086 218 A CA -0.133 51.743 52.037 -0.269 0.000 0.677 218 A CB 1.256 20.169 19.000 -0.145 0.000 1.278 218 A HN 1.716 nan 8.150 nan 0.000 0.414 219 S N -0.573 115.123 115.700 -0.007 0.000 2.614 219 S HA 0.648 4.972 4.470 -0.244 0.000 0.275 219 S C 0.489 175.142 174.600 0.090 0.000 1.161 219 S CA -0.048 58.222 58.200 0.117 0.000 0.969 219 S CB 1.665 65.005 63.200 0.234 0.000 1.059 219 S HN 1.499 nan 8.310 nan 0.000 0.482 220 G N 1.404 110.263 108.800 0.098 0.000 3.348 220 G HA2 0.148 3.961 3.960 -0.244 0.000 0.180 220 G HA3 0.148 3.961 3.960 -0.244 0.000 0.180 220 G C 0.838 175.810 174.900 0.119 0.000 1.915 220 G CA -0.100 45.047 45.100 0.079 0.000 0.937 220 G HN 0.541 nan 8.290 nan 0.000 0.564 221 E N 0.235 120.504 120.200 0.114 0.000 2.150 221 E HA 0.046 4.250 4.350 -0.244 0.000 0.193 221 E C 0.933 177.677 176.600 0.241 0.000 0.985 221 E CA 0.842 57.330 56.400 0.147 0.000 0.814 221 E CB -0.125 29.633 29.700 0.098 0.000 0.752 221 E HN 0.430 nan 8.360 nan 0.000 0.466 222 Q N -0.140 119.761 119.800 0.168 0.000 2.235 222 Q HA 0.497 4.691 4.340 -0.244 0.000 0.250 222 Q C -0.641 175.459 176.000 0.166 0.000 0.909 222 Q CA -0.481 55.366 55.803 0.073 0.000 0.910 222 Q CB 0.935 29.677 28.738 0.007 0.000 1.223 222 Q HN 0.485 nan 8.270 nan 0.000 0.432 223 Y N -1.559 118.775 120.300 0.057 0.000 2.669 223 Y HA 0.785 5.189 4.550 -0.243 0.000 0.335 223 Y C -0.822 175.112 175.900 0.057 0.000 1.116 223 Y CA -1.348 56.798 58.100 0.077 0.000 1.081 223 Y CB 1.379 39.878 38.460 0.065 0.000 1.297 223 Y HN 0.608 nan 8.280 nan 0.000 0.484 224 Q N -0.989 118.947 119.800 0.228 0.000 2.791 224 Q HA 0.414 4.607 4.340 -0.244 0.000 0.280 224 Q C -1.635 174.393 176.000 0.047 0.000 0.928 224 Q CA -0.925 54.913 55.803 0.060 0.000 0.819 224 Q CB 1.404 30.090 28.738 -0.087 0.000 1.552 224 Q HN 0.927 nan 8.270 nan 0.000 0.410 225 T N -0.896 113.665 114.554 0.012 0.000 2.913 225 T HA 0.434 4.637 4.350 -0.244 0.000 0.297 225 T C -0.537 174.099 174.700 -0.107 0.000 1.029 225 T CA -0.163 61.968 62.100 0.053 0.000 1.104 225 T CB 0.336 69.240 68.868 0.060 0.000 0.964 225 T HN 0.613 nan 8.240 nan 0.000 0.532 226 H N 0.643 119.746 119.070 0.055 0.000 2.530 226 H HA 0.373 4.772 4.556 -0.262 0.000 0.246 226 H C -0.311 175.020 175.328 0.006 0.000 1.346 226 H CA -0.519 55.547 56.048 0.031 0.000 1.424 226 H CB 0.320 30.062 29.762 -0.033 0.000 1.445 226 H HN 0.660 nan 8.280 nan 0.000 0.511 227 T N 3.299 117.927 114.554 0.122 0.000 2.727 227 T HA 0.126 4.330 4.350 -0.244 0.000 0.298 227 T C 0.156 174.908 174.700 0.087 0.000 0.942 227 T CA -0.607 61.544 62.100 0.084 0.000 0.997 227 T CB 0.419 69.344 68.868 0.095 0.000 0.917 227 T HN 0.210 nan 8.240 nan 0.000 0.487 228 L N 4.463 125.651 121.223 -0.058 0.000 2.295 228 L HA 0.309 4.503 4.340 -0.244 0.000 0.288 228 L C 1.100 178.008 176.870 0.062 0.000 1.079 228 L CA 0.228 54.985 54.840 -0.139 0.000 0.830 228 L CB 0.047 41.770 42.059 -0.560 0.000 1.200 228 L HN 0.602 nan 8.230 nan 0.000 0.438 229 E N 1.690 122.011 120.200 0.202 0.000 2.076 229 E HA 0.023 4.227 4.350 -0.244 0.000 0.190 229 E C 0.144 176.987 176.600 0.406 0.000 0.979 229 E CA 0.982 57.548 56.400 0.277 0.000 0.807 229 E CB 0.146 29.960 29.700 0.190 0.000 0.761 229 E HN 0.746 nan 8.360 nan 0.000 0.454 230 S N -1.225 114.728 115.700 0.422 0.000 2.625 230 S HA 0.557 4.881 4.470 -0.244 0.000 0.271 230 S C -2.008 172.948 174.600 0.594 0.000 1.161 230 S CA -1.074 57.362 58.200 0.394 0.000 0.820 230 S CB 1.925 65.267 63.200 0.238 0.000 1.137 230 S HN 0.251 nan 8.310 nan 0.000 0.470 231 W N 1.554 123.047 121.300 0.323 0.000 3.953 231 W HA 0.611 5.134 4.660 -0.229 0.000 0.286 231 W C -1.730 175.082 176.519 0.487 0.000 1.256 231 W CA -0.163 57.469 57.345 0.477 0.000 1.244 231 W CB 1.107 30.916 29.460 0.582 0.000 1.262 231 W HN 1.293 nan 8.180 nan 0.000 0.522 232 S N 4.641 120.519 115.700 0.296 0.000 2.548 232 S HA 0.891 5.215 4.470 -0.244 0.000 0.286 232 S C -1.587 172.897 174.600 -0.193 0.000 1.098 232 S CA -0.647 57.504 58.200 -0.083 0.000 0.930 232 S CB 2.671 65.859 63.200 -0.021 0.000 1.070 232 S HN 0.728 nan 8.310 nan 0.000 0.480 233 F N 1.341 120.818 119.950 -0.788 0.000 2.601 233 F HA 0.743 5.121 4.527 -0.248 0.000 0.309 233 F C -1.052 174.349 175.800 -0.665 0.000 1.089 233 F CA 0.015 57.581 58.000 -0.723 0.000 0.940 233 F CB 2.248 40.592 39.000 -1.093 0.000 1.273 233 F HN 1.016 nan 8.300 nan 0.000 0.450 234 T N 1.134 115.032 114.554 -1.093 0.000 2.993 234 T HA 0.658 4.862 4.350 -0.244 0.000 0.312 234 T C -1.315 172.990 174.700 -0.658 0.000 1.115 234 T CA -0.774 60.942 62.100 -0.641 0.000 1.027 234 T CB 1.385 70.042 68.868 -0.352 0.000 1.116 234 T HN 0.776 nan 8.240 nan 0.000 0.464 235 S N 1.635 117.186 115.700 -0.248 0.000 2.540 235 S HA 0.862 5.185 4.470 -0.244 0.000 0.275 235 S C -1.071 173.547 174.600 0.030 0.000 1.123 235 S CA -0.363 57.828 58.200 -0.016 0.000 0.907 235 S CB 1.566 64.899 63.200 0.222 0.000 1.081 235 S HN 1.492 nan 8.310 nan 0.000 0.476 236 T N 2.183 116.759 114.554 0.037 0.000 3.071 236 T HA 0.490 4.694 4.350 -0.244 0.000 0.311 236 T C -0.786 173.912 174.700 -0.005 0.000 1.042 236 T CA -0.784 61.321 62.100 0.009 0.000 1.028 236 T CB 0.535 69.396 68.868 -0.012 0.000 1.068 236 T HN 0.549 nan 8.240 nan 0.000 0.451 237 L N 3.413 124.603 121.223 -0.055 0.000 2.410 237 L HA 0.490 4.684 4.340 -0.244 0.000 0.273 237 L C -0.280 176.511 176.870 -0.132 0.000 1.152 237 L CA -0.491 54.275 54.840 -0.123 0.000 0.855 237 L CB 0.449 42.360 42.059 -0.248 0.000 1.129 237 L HN 0.537 nan 8.230 nan 0.000 0.463 238 L N 3.140 124.289 121.223 -0.123 0.000 2.381 238 L HA 0.447 4.641 4.340 -0.244 0.000 0.268 238 L C -0.469 176.324 176.870 -0.129 0.000 0.997 238 L CA -0.851 53.935 54.840 -0.091 0.000 0.818 238 L CB 1.830 43.873 42.059 -0.027 0.000 1.310 238 L HN 0.332 nan 8.230 nan 0.000 0.416 239 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 239 Y HA 0.000 4.404 4.550 -0.243 0.000 0.201 239 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 239 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758