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 3bom_1_D DATA FIRST_RESID 1 DATA SEQUENCE VDWTDAERSA IVGLWGKISV DEIGPQALAR LLIVSPWTQR HFSTFGNLST DATA SEQUENCE PAAIMGNPAV AKHGKTVMHG LDRAVQNLDD IKNTYVTLSV MHSEKLFVDP DATA SEQUENCE DNFRLLADCI TVCVAAKLGP AVFSADTQEA FQKFLAVVVS ALGRQYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.831 176.094 -0.438 0.000 1.182 1 V CA 0.000 62.068 62.300 -0.387 0.000 1.235 1 V CB 0.000 31.472 31.823 -0.585 0.000 1.184 2 D N 6.027 126.182 120.400 -0.409 0.000 2.392 2 D HA 0.351 4.985 4.640 -0.009 0.000 0.228 2 D C -0.846 175.285 176.300 -0.283 0.000 1.074 2 D CA 0.168 54.011 54.000 -0.262 0.000 0.838 2 D CB 1.297 42.027 40.800 -0.118 0.000 1.067 2 D HN 0.557 nan 8.370 nan 0.000 0.511 3 W N 1.845 123.159 121.300 0.022 0.000 2.316 3 W HA 0.186 4.847 4.660 0.002 0.000 0.311 3 W C 1.381 177.912 176.519 0.020 0.000 1.217 3 W CA -0.705 56.656 57.345 0.027 0.000 1.199 3 W CB 0.802 30.282 29.460 0.033 0.000 1.202 3 W HN 0.165 nan 8.180 nan 0.000 0.528 4 T N -1.270 113.442 114.554 0.263 0.000 2.868 4 T HA 0.073 4.418 4.350 -0.009 0.000 0.292 4 T C 0.662 175.456 174.700 0.157 0.000 1.028 4 T CA -0.420 61.775 62.100 0.160 0.000 1.059 4 T CB 1.175 70.110 68.868 0.111 0.000 0.991 4 T HN 0.392 nan 8.240 nan 0.000 0.531 5 D N 1.196 121.655 120.400 0.098 0.000 2.149 5 D HA -0.040 4.594 4.640 -0.009 0.000 0.198 5 D C 2.286 178.616 176.300 0.050 0.000 0.990 5 D CA 1.745 55.784 54.000 0.065 0.000 0.839 5 D CB -0.565 40.260 40.800 0.043 0.000 0.948 5 D HN 0.756 nan 8.370 nan 0.000 0.460 6 A N 0.591 123.444 122.820 0.056 0.000 1.877 6 A HA -0.232 4.083 4.320 -0.009 0.000 0.216 6 A C 2.061 179.677 177.584 0.052 0.000 1.186 6 A CA 1.672 53.735 52.037 0.043 0.000 0.620 6 A CB -0.580 18.446 19.000 0.042 0.000 0.822 6 A HN 0.216 nan 8.150 nan 0.000 0.443 7 E N -0.911 119.351 120.200 0.104 0.000 2.051 7 E HA -0.199 4.146 4.350 -0.009 0.000 0.192 7 E C 2.343 178.956 176.600 0.022 0.000 0.991 7 E CA 1.178 57.663 56.400 0.141 0.000 0.799 7 E CB -0.170 29.732 29.700 0.337 0.000 0.748 7 E HN 0.568 nan 8.360 nan 0.000 0.449 8 R N 0.485 120.978 120.500 -0.012 0.000 2.080 8 R HA -0.172 4.163 4.340 -0.009 0.000 0.236 8 R C 2.570 178.791 176.300 -0.131 0.000 1.137 8 R CA 1.710 57.709 56.100 -0.168 0.000 0.943 8 R CB -0.378 29.860 30.300 -0.103 0.000 0.846 8 R HN 0.051 nan 8.270 nan 0.000 0.431 9 S N -0.401 115.264 115.700 -0.058 0.000 2.370 9 S HA -0.167 4.297 4.470 -0.009 0.000 0.226 9 S C 1.930 176.502 174.600 -0.046 0.000 1.033 9 S CA 1.429 59.602 58.200 -0.045 0.000 1.011 9 S CB -0.231 62.958 63.200 -0.018 0.000 0.852 9 S HN 0.536 nan 8.310 nan 0.000 0.457 10 A N 0.848 123.649 122.820 -0.033 0.000 1.930 10 A HA 0.092 4.407 4.320 -0.009 0.000 0.217 10 A C 2.105 179.666 177.584 -0.038 0.000 1.175 10 A CA 1.261 53.284 52.037 -0.022 0.000 0.627 10 A CB -0.631 18.371 19.000 0.003 0.000 0.815 10 A HN 0.618 nan 8.150 nan 0.000 0.443 11 I N -0.678 119.840 120.570 -0.087 0.000 2.202 11 I HA -0.191 3.973 4.170 -0.009 0.000 0.242 11 I C 2.358 178.382 176.117 -0.156 0.000 1.091 11 I CA 1.047 62.250 61.300 -0.163 0.000 1.368 11 I CB -0.291 37.488 38.000 -0.368 0.000 1.058 11 I HN 0.140 nan 8.210 nan 0.000 0.410 12 V N 0.963 120.786 119.914 -0.151 0.000 2.295 12 V HA -0.226 3.889 4.120 -0.009 0.000 0.246 12 V C 2.558 178.648 176.094 -0.006 0.000 1.049 12 V CA 2.246 64.498 62.300 -0.081 0.000 1.024 12 V CB -1.413 30.356 31.823 -0.089 0.000 0.648 12 V HN 0.587 nan 8.190 nan 0.000 0.447 13 G N -0.292 108.493 108.800 -0.025 0.000 2.418 13 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.217 13 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.217 13 G C 1.582 176.474 174.900 -0.014 0.000 1.158 13 G CA 1.143 46.234 45.100 -0.015 0.000 0.771 13 G HN 0.437 nan 8.290 nan 0.000 0.545 14 L N -0.392 120.820 121.223 -0.018 0.000 2.017 14 L HA 0.060 4.394 4.340 -0.009 0.000 0.208 14 L C 2.404 179.252 176.870 -0.037 0.000 1.073 14 L CA 1.655 56.467 54.840 -0.047 0.000 0.745 14 L CB -0.634 41.371 42.059 -0.090 0.000 0.894 14 L HN 0.463 nan 8.230 nan 0.000 0.432 15 W N 0.313 121.491 121.300 -0.204 0.000 2.342 15 W HA -0.166 4.491 4.660 -0.006 0.000 0.297 15 W C 1.933 178.383 176.519 -0.115 0.000 1.213 15 W CA 1.327 58.570 57.345 -0.170 0.000 1.251 15 W CB -0.304 29.052 29.460 -0.173 0.000 1.136 15 W HN 0.411 nan 8.180 nan 0.000 0.526 16 G N 0.245 109.055 108.800 0.018 0.000 2.509 16 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.218 16 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.218 16 G C 1.481 176.317 174.900 -0.106 0.000 1.124 16 G CA 0.471 45.544 45.100 -0.046 0.000 0.776 16 G HN 0.222 nan 8.290 nan 0.000 0.547 17 K N -0.247 120.078 120.400 -0.125 0.000 2.379 17 K HA 0.240 4.555 4.320 -0.009 0.000 0.194 17 K C 0.761 177.255 176.600 -0.177 0.000 1.031 17 K CA -0.053 56.159 56.287 -0.125 0.000 1.037 17 K CB 0.248 32.691 32.500 -0.095 0.000 0.824 17 K HN 0.543 nan 8.250 nan 0.000 0.516 18 I N -2.681 117.726 120.570 -0.272 0.000 2.648 18 I HA 0.323 4.488 4.170 -0.009 0.000 0.304 18 I C -0.280 175.630 176.117 -0.344 0.000 1.009 18 I CA -0.916 60.193 61.300 -0.317 0.000 1.114 18 I CB 2.030 39.789 38.000 -0.402 0.000 1.293 18 I HN -0.305 nan 8.210 nan 0.000 0.449 19 S N 3.498 119.036 115.700 -0.269 0.000 2.404 19 S HA 0.297 4.762 4.470 -0.009 0.000 0.309 19 S C 0.847 175.279 174.600 -0.280 0.000 1.076 19 S CA -0.690 57.371 58.200 -0.231 0.000 1.095 19 S CB 1.035 64.151 63.200 -0.139 0.000 0.972 19 S HN 0.570 nan 8.310 nan 0.000 0.484 20 V N 4.597 124.286 119.914 -0.375 0.000 2.469 20 V HA -0.123 3.992 4.120 -0.009 0.000 0.251 20 V C 1.887 177.809 176.094 -0.287 0.000 1.064 20 V CA 2.000 64.029 62.300 -0.451 0.000 1.066 20 V CB -0.473 30.933 31.823 -0.695 0.000 0.667 20 V HN 0.773 nan 8.190 nan 0.000 0.461 21 D N -0.664 119.647 120.400 -0.147 0.000 2.264 21 D HA -0.159 4.476 4.640 -0.009 0.000 0.208 21 D C 2.096 178.364 176.300 -0.054 0.000 0.966 21 D CA 1.134 55.113 54.000 -0.035 0.000 0.864 21 D CB 0.105 40.932 40.800 0.045 0.000 0.933 21 D HN 0.619 nan 8.370 nan 0.000 0.499 22 E N 0.049 120.195 120.200 -0.089 0.000 2.099 22 E HA -0.062 4.283 4.350 -0.009 0.000 0.191 22 E C 2.053 178.600 176.600 -0.089 0.000 0.962 22 E CA 0.051 56.403 56.400 -0.079 0.000 0.826 22 E CB 0.320 29.968 29.700 -0.086 0.000 0.788 22 E HN -0.006 nan 8.360 nan 0.000 0.461 23 I N 1.363 121.858 120.570 -0.125 0.000 2.315 23 I HA -0.104 4.061 4.170 -0.009 0.000 0.248 23 I C 2.529 178.601 176.117 -0.076 0.000 1.117 23 I CA 1.332 62.565 61.300 -0.112 0.000 1.404 23 I CB -1.629 36.279 38.000 -0.152 0.000 1.071 23 I HN 0.211 nan 8.210 nan 0.000 0.419 24 G N 2.401 111.151 108.800 -0.084 0.000 2.480 24 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.216 24 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.216 24 G C -0.449 174.431 174.900 -0.034 0.000 1.200 24 G CA 0.730 45.800 45.100 -0.049 0.000 0.782 24 G HN 0.298 nan 8.290 nan 0.000 0.554 25 P HA -0.081 nan 4.420 nan 0.000 0.216 25 P C 1.906 179.183 177.300 -0.038 0.000 1.150 25 P CA 1.315 64.401 63.100 -0.024 0.000 0.837 25 P CB -0.054 31.639 31.700 -0.012 0.000 0.786 26 Q N -0.789 118.985 119.800 -0.043 0.000 2.084 26 Q HA -0.116 4.218 4.340 -0.009 0.000 0.202 26 Q C 2.253 178.226 176.000 -0.046 0.000 0.978 26 Q CA 1.661 57.437 55.803 -0.046 0.000 0.844 26 Q CB -0.706 28.002 28.738 -0.051 0.000 0.898 26 Q HN 0.176 nan 8.270 nan 0.000 0.426 27 A N 0.653 123.451 122.820 -0.037 0.000 1.898 27 A HA -0.164 4.151 4.320 -0.009 0.000 0.216 27 A C 2.010 179.568 177.584 -0.043 0.000 1.181 27 A CA 1.097 53.119 52.037 -0.026 0.000 0.620 27 A CB -0.545 18.458 19.000 0.004 0.000 0.819 27 A HN 0.330 nan 8.150 nan 0.000 0.442 28 L N -0.333 120.857 121.223 -0.056 0.000 2.072 28 L HA 0.037 4.372 4.340 -0.009 0.000 0.205 28 L C 2.695 179.478 176.870 -0.145 0.000 1.079 28 L CA 2.028 56.807 54.840 -0.102 0.000 0.752 28 L CB -0.827 41.162 42.059 -0.116 0.000 0.906 28 L HN 0.335 nan 8.230 nan 0.000 0.436 29 A N -0.438 122.312 122.820 -0.116 0.000 1.908 29 A HA -0.275 4.040 4.320 -0.009 0.000 0.218 29 A C 2.535 180.058 177.584 -0.101 0.000 1.181 29 A CA 1.944 53.914 52.037 -0.111 0.000 0.627 29 A CB -0.658 18.297 19.000 -0.075 0.000 0.818 29 A HN 0.492 nan 8.150 nan 0.000 0.445 30 R N -0.924 119.527 120.500 -0.082 0.000 2.081 30 R HA -0.129 4.206 4.340 -0.009 0.000 0.235 30 R C 2.090 178.331 176.300 -0.099 0.000 1.131 30 R CA 1.620 57.674 56.100 -0.076 0.000 0.960 30 R CB -0.437 29.830 30.300 -0.055 0.000 0.856 30 R HN 0.458 nan 8.270 nan 0.000 0.436 31 L N 0.893 122.054 121.223 -0.103 0.000 2.012 31 L HA -0.192 4.143 4.340 -0.009 0.000 0.210 31 L C 1.966 178.722 176.870 -0.190 0.000 1.073 31 L CA 1.732 56.494 54.840 -0.129 0.000 0.748 31 L CB -0.419 41.586 42.059 -0.091 0.000 0.891 31 L HN 0.250 nan 8.230 nan 0.000 0.431 32 L N -0.960 120.157 121.223 -0.176 0.000 2.131 32 L HA -0.209 4.126 4.340 -0.009 0.000 0.210 32 L C 2.479 179.244 176.870 -0.174 0.000 1.092 32 L CA 1.632 56.365 54.840 -0.178 0.000 0.759 32 L CB -0.584 41.369 42.059 -0.176 0.000 0.903 32 L HN 0.399 nan 8.230 nan 0.000 0.435 33 I N -1.405 119.075 120.570 -0.150 0.000 2.494 33 I HA -0.152 4.013 4.170 -0.009 0.000 0.250 33 I C 2.290 178.314 176.117 -0.155 0.000 1.112 33 I CA 0.461 61.685 61.300 -0.126 0.000 1.438 33 I CB 0.026 37.974 38.000 -0.086 0.000 1.111 33 I HN -0.078 nan 8.210 nan 0.000 0.431 34 V N -0.773 119.039 119.914 -0.170 0.000 2.649 34 V HA -0.031 4.084 4.120 -0.009 0.000 0.248 34 V C 0.773 176.678 176.094 -0.315 0.000 1.054 34 V CA 1.068 63.267 62.300 -0.169 0.000 1.073 34 V CB -0.117 31.641 31.823 -0.107 0.000 0.699 34 V HN 0.242 nan 8.190 nan 0.000 0.463 35 S N 0.875 116.265 115.700 -0.517 0.000 2.060 35 S HA 0.289 4.754 4.470 -0.009 0.000 0.156 35 S C -1.748 172.095 174.600 -1.261 0.000 1.690 35 S CA -0.697 56.785 58.200 -1.197 0.000 1.238 35 S CB 1.146 63.800 63.200 -0.909 0.000 1.150 35 S HN 0.375 nan 8.310 nan 0.000 0.437 36 P HA -0.060 nan 4.420 nan 0.000 0.226 36 P C 1.214 178.390 177.300 -0.207 0.000 1.153 36 P CA 0.545 63.430 63.100 -0.359 0.000 0.777 36 P CB -0.266 31.343 31.700 -0.152 0.000 0.794 37 W N 1.294 122.607 121.300 0.023 0.000 2.387 37 W HA -0.148 4.507 4.660 -0.009 0.000 0.272 37 W C 1.639 178.182 176.519 0.040 0.000 1.224 37 W CA 1.663 59.018 57.345 0.017 0.000 1.210 37 W CB -2.660 26.806 29.460 0.009 0.000 1.125 37 W HN -0.037 nan 8.180 nan 0.000 0.572 38 T N -1.600 112.890 114.554 -0.108 0.000 3.007 38 T HA -0.201 4.143 4.350 -0.009 0.000 0.270 38 T C 1.534 176.359 174.700 0.209 0.000 1.107 38 T CA 1.536 63.709 62.100 0.122 0.000 1.118 38 T CB -0.609 68.271 68.868 0.021 0.000 0.889 38 T HN 0.469 nan 8.240 nan 0.000 0.506 39 Q N 1.175 121.032 119.800 0.093 0.000 2.291 39 Q HA -0.119 4.216 4.340 -0.009 0.000 0.206 39 Q C 2.392 178.433 176.000 0.069 0.000 0.976 39 Q CA 1.321 57.198 55.803 0.123 0.000 0.875 39 Q CB -0.365 28.402 28.738 0.048 0.000 0.927 39 Q HN 0.797 nan 8.270 nan 0.000 0.450 40 R N -0.193 120.287 120.500 -0.034 0.000 2.303 40 R HA -0.140 4.195 4.340 -0.009 0.000 0.225 40 R C 0.984 177.063 176.300 -0.369 0.000 1.114 40 R CA 1.391 57.377 56.100 -0.189 0.000 1.007 40 R CB -0.148 30.016 30.300 -0.226 0.000 0.861 40 R HN 0.345 nan 8.270 nan 0.000 0.471 41 H N -1.198 117.800 119.070 -0.121 0.000 2.575 41 H HA 0.134 4.685 4.556 -0.008 0.000 0.267 41 H C 0.001 174.851 175.328 -0.796 0.000 0.966 41 H CA 0.362 56.135 56.048 -0.459 0.000 1.165 41 H CB 0.442 29.817 29.762 -0.644 0.000 1.433 41 H HN 0.266 nan 8.280 nan 0.000 0.544 42 F N 0.258 120.159 119.950 -0.081 0.000 2.775 42 F HA 0.090 4.611 4.527 -0.009 0.000 0.313 42 F C 1.911 177.739 175.800 0.046 0.000 1.121 42 F CA -0.131 57.727 58.000 -0.237 0.000 1.206 42 F CB 0.469 39.178 39.000 -0.485 0.000 1.052 42 F HN -0.035 nan 8.300 nan 0.000 0.524 43 S N -1.291 114.509 115.700 0.167 0.000 2.474 43 S HA -0.149 4.315 4.470 -0.009 0.000 0.235 43 S C 1.751 176.463 174.600 0.187 0.000 0.997 43 S CA 1.443 59.732 58.200 0.149 0.000 0.949 43 S CB -1.012 62.234 63.200 0.076 0.000 0.766 43 S HN 0.404 nan 8.310 nan 0.000 0.517 44 T N -1.983 112.728 114.554 0.263 0.000 3.129 44 T HA 0.281 4.626 4.350 -0.009 0.000 0.251 44 T C 0.600 175.435 174.700 0.224 0.000 1.117 44 T CA -0.143 62.081 62.100 0.208 0.000 1.034 44 T CB -0.610 68.348 68.868 0.150 0.000 0.968 44 T HN 0.311 nan 8.240 nan 0.000 0.526 45 F N 2.450 122.453 119.950 0.089 0.000 2.731 45 F HA 0.482 5.004 4.527 -0.008 0.000 0.304 45 F C 1.860 177.696 175.800 0.061 0.000 1.133 45 F CA -0.330 57.726 58.000 0.094 0.000 1.380 45 F CB -0.526 38.569 39.000 0.157 0.000 1.079 45 F HN 0.507 nan 8.300 nan 0.000 0.550 46 G N 0.453 109.356 108.800 0.171 0.000 2.545 46 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.240 46 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.240 46 G C -0.275 174.683 174.900 0.097 0.000 1.172 46 G CA -0.481 44.679 45.100 0.101 0.000 0.949 46 G HN 0.219 nan 8.290 nan 0.000 0.574 47 N N 1.711 120.455 118.700 0.073 0.000 2.399 47 N HA 0.465 5.200 4.740 -0.009 0.000 0.259 47 N C 0.773 176.314 175.510 0.052 0.000 1.160 47 N CA 0.070 53.152 53.050 0.054 0.000 0.946 47 N CB 0.019 38.528 38.487 0.037 0.000 1.156 47 N HN 0.532 nan 8.380 nan 0.000 0.489 48 L N 2.060 123.313 121.223 0.049 0.000 3.267 48 L HA 0.124 4.459 4.340 -0.009 0.000 0.289 48 L C 1.660 178.542 176.870 0.020 0.000 1.260 48 L CA -0.111 54.748 54.840 0.032 0.000 1.034 48 L CB 0.093 42.178 42.059 0.044 0.000 1.413 48 L HN 0.422 nan 8.230 nan 0.000 0.594 49 S N -0.939 114.773 115.700 0.020 0.000 2.399 49 S HA -0.060 4.405 4.470 -0.009 0.000 0.231 49 S C 1.084 175.688 174.600 0.007 0.000 1.022 49 S CA 1.059 59.268 58.200 0.015 0.000 0.983 49 S CB -0.529 62.680 63.200 0.016 0.000 0.803 49 S HN 0.511 nan 8.310 nan 0.000 0.480 50 T N -2.868 111.688 114.554 0.003 0.000 2.906 50 T HA 0.582 4.927 4.350 -0.009 0.000 0.295 50 T C -2.734 171.960 174.700 -0.010 0.000 1.075 50 T CA -2.008 60.090 62.100 -0.003 0.000 1.005 50 T CB 1.669 70.536 68.868 -0.001 0.000 1.136 50 T HN -0.225 nan 8.240 nan 0.000 0.498 51 P HA -0.101 nan 4.420 nan 0.000 0.216 51 P C 1.694 178.982 177.300 -0.020 0.000 1.153 51 P CA 1.819 64.905 63.100 -0.024 0.000 0.858 51 P CB -0.277 31.409 31.700 -0.024 0.000 0.789 52 A N -0.135 122.677 122.820 -0.013 0.000 1.902 52 A HA -0.144 4.171 4.320 -0.009 0.000 0.217 52 A C 2.341 179.921 177.584 -0.007 0.000 1.181 52 A CA 2.235 54.266 52.037 -0.010 0.000 0.623 52 A CB -1.605 17.392 19.000 -0.006 0.000 0.818 52 A HN 0.207 nan 8.150 nan 0.000 0.443 53 A N -0.083 122.735 122.820 -0.003 0.000 1.902 53 A HA -0.084 4.231 4.320 -0.009 0.000 0.217 53 A C 2.122 179.707 177.584 0.002 0.000 1.181 53 A CA 1.538 53.577 52.037 0.004 0.000 0.623 53 A CB -0.619 18.387 19.000 0.009 0.000 0.818 53 A HN 0.503 nan 8.150 nan 0.000 0.443 54 I N -0.928 119.637 120.570 -0.009 0.000 2.179 54 I HA -0.308 3.857 4.170 -0.009 0.000 0.242 54 I C 2.718 178.819 176.117 -0.027 0.000 1.088 54 I CA 1.662 62.948 61.300 -0.024 0.000 1.357 54 I CB -0.303 37.670 38.000 -0.046 0.000 1.051 54 I HN 0.327 nan 8.210 nan 0.000 0.409 55 M N 0.024 119.609 119.600 -0.025 0.000 2.213 55 M HA -0.104 4.371 4.480 -0.009 0.000 0.263 55 M C 1.970 178.262 176.300 -0.013 0.000 1.062 55 M CA 1.773 57.059 55.300 -0.024 0.000 1.105 55 M CB -0.468 32.117 32.600 -0.024 0.000 1.385 55 M HN 0.347 nan 8.290 nan 0.000 0.417 56 G N -0.571 108.226 108.800 -0.005 0.000 3.042 56 G HA2 -0.045 3.910 3.960 -0.009 0.000 0.212 56 G HA3 -0.045 3.910 3.960 -0.009 0.000 0.212 56 G C 0.309 175.217 174.900 0.014 0.000 1.166 56 G CA -0.298 44.804 45.100 0.003 0.000 0.767 56 G HN 0.293 nan 8.290 nan 0.000 0.546 57 N N 1.567 120.278 118.700 0.018 0.000 2.416 57 N HA 0.104 4.839 4.740 -0.009 0.000 0.265 57 N C -1.252 174.291 175.510 0.054 0.000 1.195 57 N CA -1.397 51.678 53.050 0.040 0.000 0.943 57 N CB 2.116 40.633 38.487 0.049 0.000 1.115 57 N HN 0.005 nan 8.380 nan 0.000 0.481 58 P HA -0.019 nan 4.420 nan 0.000 0.225 58 P C 0.768 178.124 177.300 0.093 0.000 1.156 58 P CA 0.586 63.721 63.100 0.058 0.000 0.787 58 P CB 0.306 32.030 31.700 0.039 0.000 0.802 59 A N 0.217 123.111 122.820 0.124 0.000 1.897 59 A HA -0.051 4.264 4.320 -0.009 0.000 0.215 59 A C 2.412 180.227 177.584 0.384 0.000 1.181 59 A CA 1.307 53.462 52.037 0.196 0.000 0.620 59 A CB -1.524 17.547 19.000 0.118 0.000 0.821 59 A HN 0.015 nan 8.150 nan 0.000 0.443 60 V N 0.155 120.245 119.914 0.294 0.000 2.287 60 V HA -0.298 3.817 4.120 -0.009 0.000 0.248 60 V C 3.068 179.226 176.094 0.105 0.000 1.053 60 V CA 2.073 64.442 62.300 0.115 0.000 1.027 60 V CB -1.285 30.512 31.823 -0.045 0.000 0.646 60 V HN 0.614 nan 8.190 nan 0.000 0.447 61 A N -0.233 122.641 122.820 0.090 0.000 1.858 61 A HA -0.295 4.019 4.320 -0.009 0.000 0.216 61 A C 2.348 179.993 177.584 0.102 0.000 1.190 61 A CA 2.317 54.394 52.037 0.066 0.000 0.617 61 A CB -0.569 18.459 19.000 0.046 0.000 0.827 61 A HN 0.534 nan 8.150 nan 0.000 0.443 62 K N -1.462 119.022 120.400 0.141 0.000 2.063 62 K HA -0.285 4.029 4.320 -0.009 0.000 0.208 62 K C 2.021 178.748 176.600 0.211 0.000 1.048 62 K CA 2.026 58.408 56.287 0.157 0.000 0.928 62 K CB -0.314 32.278 32.500 0.154 0.000 0.713 62 K HN 0.654 nan 8.250 nan 0.000 0.442 63 H N -0.650 118.535 119.070 0.193 0.000 2.428 63 H HA 0.039 4.589 4.556 -0.009 0.000 0.296 63 H C 1.802 177.213 175.328 0.138 0.000 1.062 63 H CA 1.804 57.987 56.048 0.225 0.000 1.350 63 H CB -0.330 29.639 29.762 0.346 0.000 1.403 63 H HN 0.373 nan 8.280 nan 0.000 0.533 64 G N 0.414 109.256 108.800 0.070 0.000 2.422 64 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.218 64 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.218 64 G C 1.576 176.468 174.900 -0.014 0.000 1.146 64 G CA 0.753 45.849 45.100 -0.006 0.000 0.769 64 G HN 0.379 nan 8.290 nan 0.000 0.547 65 K N -0.140 120.277 120.400 0.027 0.000 2.026 65 K HA -0.070 4.245 4.320 -0.009 0.000 0.208 65 K C 2.762 179.429 176.600 0.112 0.000 1.048 65 K CA 1.605 57.927 56.287 0.060 0.000 0.929 65 K CB -0.433 32.146 32.500 0.131 0.000 0.713 65 K HN 0.195 nan 8.250 nan 0.000 0.439 66 T N 1.318 115.917 114.554 0.075 0.000 2.684 66 T HA -0.130 4.215 4.350 -0.009 0.000 0.267 66 T C 2.057 176.777 174.700 0.035 0.000 1.036 66 T CA 1.304 63.444 62.100 0.067 0.000 1.148 66 T CB -0.276 68.592 68.868 0.000 0.000 0.863 66 T HN -0.051 nan 8.240 nan 0.000 0.436 67 V N 1.764 121.631 119.914 -0.078 0.000 2.252 67 V HA -0.229 3.886 4.120 -0.009 0.000 0.249 67 V C 2.637 178.780 176.094 0.081 0.000 1.056 67 V CA 1.637 63.931 62.300 -0.011 0.000 1.022 67 V CB -0.541 31.268 31.823 -0.025 0.000 0.641 67 V HN 0.444 nan 8.190 nan 0.000 0.445 68 M N -0.984 118.654 119.600 0.063 0.000 2.117 68 M HA -0.136 4.339 4.480 -0.009 0.000 0.262 68 M C 2.196 178.606 176.300 0.183 0.000 1.065 68 M CA 1.746 57.115 55.300 0.116 0.000 1.114 68 M CB -1.440 31.121 32.600 -0.065 0.000 1.361 68 M HN 0.460 nan 8.290 nan 0.000 0.408 69 H N -0.704 118.490 119.070 0.208 0.000 2.491 69 H HA 0.041 4.591 4.556 -0.009 0.000 0.290 69 H C 2.087 177.539 175.328 0.206 0.000 1.050 69 H CA 1.308 57.485 56.048 0.216 0.000 1.309 69 H CB -0.548 29.293 29.762 0.131 0.000 1.392 69 H HN 0.424 nan 8.280 nan 0.000 0.554 70 G N 0.712 109.677 108.800 0.274 0.000 2.470 70 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.220 70 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.220 70 G C 1.696 176.774 174.900 0.297 0.000 1.121 70 G CA 0.224 45.474 45.100 0.251 0.000 0.766 70 G HN 0.316 nan 8.290 nan 0.000 0.553 71 L N 0.154 121.549 121.223 0.286 0.000 2.492 71 L HA 0.092 4.427 4.340 -0.009 0.000 0.223 71 L C 1.982 178.901 176.870 0.082 0.000 1.132 71 L CA 0.106 55.075 54.840 0.215 0.000 0.850 71 L CB -0.183 41.984 42.059 0.180 0.000 0.966 71 L HN 0.006 nan 8.230 nan 0.000 0.454 72 D N 1.352 121.891 120.400 0.232 0.000 2.104 72 D HA -0.186 4.449 4.640 -0.009 0.000 0.194 72 D C 2.213 178.542 176.300 0.048 0.000 0.994 72 D CA 1.345 55.471 54.000 0.210 0.000 0.830 72 D CB -0.049 40.964 40.800 0.354 0.000 0.959 72 D HN 0.409 nan 8.370 nan 0.000 0.452 73 R N 0.782 121.307 120.500 0.043 0.000 2.189 73 R HA 0.176 4.511 4.340 -0.009 0.000 0.218 73 R C 2.148 178.419 176.300 -0.047 0.000 1.074 73 R CA 1.027 57.109 56.100 -0.030 0.000 0.991 73 R CB -0.296 29.952 30.300 -0.087 0.000 0.883 73 R HN 0.060 nan 8.270 nan 0.000 0.457 74 A N 1.768 124.598 122.820 0.016 0.000 1.855 74 A HA -0.062 4.253 4.320 -0.009 0.000 0.215 74 A C 2.423 180.074 177.584 0.111 0.000 1.191 74 A CA 1.355 53.468 52.037 0.125 0.000 0.613 74 A CB -0.580 18.578 19.000 0.265 0.000 0.829 74 A HN 0.118 nan 8.150 nan 0.000 0.442 75 V N 0.147 120.023 119.914 -0.064 0.000 2.392 75 V HA -0.346 3.769 4.120 -0.009 0.000 0.249 75 V C 2.616 178.600 176.094 -0.184 0.000 1.059 75 V CA 2.317 64.416 62.300 -0.335 0.000 1.051 75 V CB -1.030 30.329 31.823 -0.774 0.000 0.658 75 V HN 0.639 nan 8.190 nan 0.000 0.455 76 Q N -0.234 119.505 119.800 -0.100 0.000 2.124 76 Q HA -0.105 4.229 4.340 -0.009 0.000 0.202 76 Q C 1.012 176.982 176.000 -0.050 0.000 0.977 76 Q CA 1.178 56.948 55.803 -0.055 0.000 0.850 76 Q CB 0.016 28.741 28.738 -0.022 0.000 0.901 76 Q HN 0.530 nan 8.270 nan 0.000 0.429 77 N N -0.298 118.379 118.700 -0.039 0.000 2.690 77 N HA 0.140 4.875 4.740 -0.009 0.000 0.255 77 N C -0.246 175.274 175.510 0.015 0.000 1.195 77 N CA -0.040 52.999 53.050 -0.018 0.000 0.790 77 N CB 0.766 39.248 38.487 -0.008 0.000 1.216 77 N HN 0.065 nan 8.380 nan 0.000 0.528 78 L N 0.371 121.580 121.223 -0.023 0.000 2.456 78 L HA 0.008 4.342 4.340 -0.009 0.000 0.224 78 L C 0.598 177.646 176.870 0.297 0.000 1.148 78 L CA 0.837 55.688 54.840 0.019 0.000 0.825 78 L CB 0.141 41.919 42.059 -0.469 0.000 0.937 78 L HN 0.348 nan 8.230 nan 0.000 0.450 79 D N -1.019 119.497 120.400 0.193 0.000 2.349 79 D HA -0.026 4.609 4.640 -0.009 0.000 0.214 79 D C 0.315 176.697 176.300 0.137 0.000 1.063 79 D CA 0.538 54.667 54.000 0.216 0.000 0.847 79 D CB 0.579 41.470 40.800 0.152 0.000 0.933 79 D HN 0.182 nan 8.370 nan 0.000 0.513 80 D N -0.087 120.377 120.400 0.108 0.000 2.760 80 D HA 0.187 4.822 4.640 -0.009 0.000 0.314 80 D C 1.490 177.820 176.300 0.051 0.000 1.464 80 D CA -0.160 53.877 54.000 0.061 0.000 0.797 80 D CB 0.124 40.940 40.800 0.027 0.000 1.149 80 D HN -0.054 nan 8.370 nan 0.000 0.455 81 I N 0.241 120.871 120.570 0.101 0.000 2.286 81 I HA -0.224 3.940 4.170 -0.009 0.000 0.248 81 I C 2.196 178.389 176.117 0.126 0.000 1.115 81 I CA 0.903 62.274 61.300 0.118 0.000 1.392 81 I CB 0.054 38.157 38.000 0.171 0.000 1.065 81 I HN 0.019 nan 8.210 nan 0.000 0.418 82 K N 0.829 121.283 120.400 0.090 0.000 2.044 82 K HA -0.229 4.085 4.320 -0.009 0.000 0.210 82 K C 1.689 178.328 176.600 0.064 0.000 1.049 82 K CA 2.191 58.523 56.287 0.075 0.000 0.927 82 K CB -0.344 32.184 32.500 0.046 0.000 0.713 82 K HN 0.421 nan 8.250 nan 0.000 0.443 83 N N -0.694 118.023 118.700 0.029 0.000 2.416 83 N HA -0.051 4.684 4.740 -0.009 0.000 0.177 83 N C 1.267 176.748 175.510 -0.049 0.000 1.036 83 N CA 0.783 53.835 53.050 0.003 0.000 0.901 83 N CB 0.240 38.727 38.487 0.001 0.000 0.976 83 N HN 0.068 nan 8.380 nan 0.000 0.444 84 T N -0.432 114.052 114.554 -0.118 0.000 2.881 84 T HA -0.103 4.241 4.350 -0.009 0.000 0.270 84 T C 0.675 175.096 174.700 -0.464 0.000 1.068 84 T CA 1.161 63.066 62.100 -0.324 0.000 1.131 84 T CB -0.173 68.417 68.868 -0.463 0.000 0.871 84 T HN 0.369 nan 8.240 nan 0.000 0.479 85 Y N -0.013 120.265 120.300 -0.037 0.000 2.555 85 Y HA 0.298 4.842 4.550 -0.010 0.000 0.259 85 Y C 1.894 177.777 175.900 -0.028 0.000 1.179 85 Y CA -0.575 57.493 58.100 -0.053 0.000 1.230 85 Y CB 0.076 38.467 38.460 -0.114 0.000 1.146 85 Y HN -0.043 nan 8.280 nan 0.000 0.526 86 V N -0.318 119.645 119.914 0.081 0.000 2.255 86 V HA -0.335 3.780 4.120 -0.009 0.000 0.247 86 V C 2.087 178.221 176.094 0.066 0.000 1.051 86 V CA 2.734 65.076 62.300 0.070 0.000 1.018 86 V CB -0.926 30.924 31.823 0.045 0.000 0.641 86 V HN 0.434 nan 8.190 nan 0.000 0.445 87 T N 0.247 114.832 114.554 0.051 0.000 2.746 87 T HA -0.140 4.205 4.350 -0.009 0.000 0.267 87 T C 1.922 176.673 174.700 0.084 0.000 1.039 87 T CA 1.512 63.641 62.100 0.050 0.000 1.142 87 T CB -0.329 68.558 68.868 0.032 0.000 0.866 87 T HN 0.273 nan 8.240 nan 0.000 0.444 88 L N 0.767 122.070 121.223 0.133 0.000 2.093 88 L HA -0.100 4.235 4.340 -0.009 0.000 0.208 88 L C 2.926 179.957 176.870 0.268 0.000 1.085 88 L CA 1.000 55.976 54.840 0.226 0.000 0.755 88 L CB -0.517 41.703 42.059 0.269 0.000 0.904 88 L HN 0.299 nan 8.230 nan 0.000 0.435 89 S N -0.373 115.420 115.700 0.156 0.000 2.348 89 S HA -0.196 4.269 4.470 -0.009 0.000 0.221 89 S C 2.026 176.659 174.600 0.054 0.000 1.033 89 S CA 1.665 59.951 58.200 0.144 0.000 1.010 89 S CB -0.312 62.959 63.200 0.117 0.000 0.891 89 S HN 0.355 nan 8.310 nan 0.000 0.442 90 V N 1.332 121.246 119.914 0.000 0.000 2.515 90 V HA -0.076 4.039 4.120 -0.009 0.000 0.250 90 V C 2.127 178.158 176.094 -0.104 0.000 1.058 90 V CA 2.318 64.564 62.300 -0.090 0.000 1.064 90 V CB -0.702 31.097 31.823 -0.041 0.000 0.675 90 V HN 0.706 nan 8.190 nan 0.000 0.461 91 M N -0.055 119.528 119.600 -0.029 0.000 2.086 91 M HA -0.219 4.256 4.480 -0.009 0.000 0.261 91 M C 2.146 178.347 176.300 -0.164 0.000 1.067 91 M CA 2.599 57.843 55.300 -0.093 0.000 1.116 91 M CB -0.478 32.086 32.600 -0.061 0.000 1.348 91 M HN 0.545 nan 8.290 nan 0.000 0.407 92 H N -0.913 118.130 119.070 -0.046 0.000 2.423 92 H HA -0.074 4.477 4.556 -0.008 0.000 0.297 92 H C 2.431 177.690 175.328 -0.115 0.000 1.075 92 H CA 1.843 57.907 56.048 0.027 0.000 1.342 92 H CB -0.068 29.909 29.762 0.360 0.000 1.395 92 H HN 0.414 nan 8.280 nan 0.000 0.530 93 S N 0.085 115.598 115.700 -0.312 0.000 2.325 93 S HA -0.108 4.357 4.470 -0.009 0.000 0.214 93 S C 1.855 176.252 174.600 -0.338 0.000 1.031 93 S CA 1.212 59.014 58.200 -0.663 0.000 0.972 93 S CB 0.049 62.480 63.200 -1.281 0.000 0.908 93 S HN 0.480 nan 8.310 nan 0.000 0.453 94 E N 0.046 120.049 120.200 -0.329 0.000 2.340 94 E HA 0.075 4.420 4.350 -0.009 0.000 0.194 94 E C 2.012 178.281 176.600 -0.552 0.000 0.996 94 E CA 0.332 56.586 56.400 -0.245 0.000 0.869 94 E CB 0.120 29.761 29.700 -0.099 0.000 0.835 94 E HN 0.434 nan 8.360 nan 0.000 0.493 95 K N 0.623 120.674 120.400 -0.581 0.000 2.190 95 K HA 0.065 4.379 4.320 -0.009 0.000 0.202 95 K C 1.713 177.793 176.600 -0.866 0.000 1.045 95 K CA 0.381 56.313 56.287 -0.592 0.000 0.976 95 K CB 0.351 32.670 32.500 -0.302 0.000 0.849 95 K HN 0.040 nan 8.250 nan 0.000 0.468 96 L N -0.000 120.808 121.223 -0.691 0.000 2.513 96 L HA 0.244 4.578 4.340 -0.009 0.000 0.222 96 L C -0.143 176.588 176.870 -0.231 0.000 1.096 96 L CA -0.140 54.449 54.840 -0.418 0.000 0.857 96 L CB 0.065 41.932 42.059 -0.320 0.000 1.026 96 L HN 0.116 nan 8.230 nan 0.000 0.469 97 F N -0.657 119.319 119.950 0.043 0.000 3.027 97 F HA -0.203 4.318 4.527 -0.009 0.000 0.276 97 F C 0.111 176.020 175.800 0.181 0.000 0.967 97 F CA -0.440 57.624 58.000 0.108 0.000 0.929 97 F CB -2.094 36.968 39.000 0.103 0.000 0.873 97 F HN -0.191 nan 8.300 nan 0.000 0.787 98 V N 0.687 120.692 119.914 0.153 0.000 2.432 98 V HA 0.092 4.206 4.120 -0.009 0.000 0.271 98 V C 0.638 176.763 176.094 0.052 0.000 1.046 98 V CA -0.492 61.777 62.300 -0.051 0.000 0.945 98 V CB 1.280 32.964 31.823 -0.232 0.000 0.992 98 V HN 0.231 nan 8.190 nan 0.000 0.471 99 D N 8.619 129.040 120.400 0.035 0.000 2.434 99 D HA 0.051 4.686 4.640 -0.009 0.000 0.252 99 D C -1.168 174.893 176.300 -0.399 0.000 1.185 99 D CA -1.672 52.280 54.000 -0.081 0.000 0.886 99 D CB 1.646 42.443 40.800 -0.006 0.000 1.148 99 D HN 0.276 nan 8.370 nan 0.000 0.483 100 P HA -0.102 nan 4.420 nan 0.000 0.230 100 P C 0.828 177.840 177.300 -0.480 0.000 1.158 100 P CA 0.498 63.078 63.100 -0.865 0.000 0.769 100 P CB 0.346 31.576 31.700 -0.783 0.000 0.807 101 D N 0.162 120.394 120.400 -0.279 0.000 2.221 101 D HA -0.158 4.477 4.640 -0.009 0.000 0.204 101 D C 1.641 177.893 176.300 -0.079 0.000 0.982 101 D CA 0.954 54.877 54.000 -0.127 0.000 0.857 101 D CB -0.411 40.344 40.800 -0.074 0.000 0.934 101 D HN -0.056 nan 8.370 nan 0.000 0.475 102 N N -0.523 118.082 118.700 -0.159 0.000 2.381 102 N HA -0.114 4.621 4.740 -0.009 0.000 0.182 102 N C 1.261 176.738 175.510 -0.056 0.000 1.025 102 N CA 0.438 53.452 53.050 -0.060 0.000 0.888 102 N CB -0.237 38.226 38.487 -0.040 0.000 0.965 102 N HN 0.292 nan 8.380 nan 0.000 0.438 103 F N 1.528 121.451 119.950 -0.045 0.000 2.134 103 F HA -0.018 4.503 4.527 -0.009 0.000 0.299 103 F C 2.504 178.252 175.800 -0.086 0.000 1.097 103 F CA 0.583 58.524 58.000 -0.098 0.000 1.264 103 F CB -0.741 38.154 39.000 -0.176 0.000 1.001 103 F HN 0.034 nan 8.300 nan 0.000 0.479 104 R N 0.888 121.449 120.500 0.102 0.000 2.073 104 R HA -0.157 4.177 4.340 -0.009 0.000 0.234 104 R C 2.147 178.474 176.300 0.045 0.000 1.134 104 R CA 1.529 57.654 56.100 0.042 0.000 0.952 104 R CB -0.590 29.723 30.300 0.022 0.000 0.850 104 R HN 0.304 nan 8.270 nan 0.000 0.433 105 L N 0.797 122.058 121.223 0.063 0.000 2.083 105 L HA -0.194 4.140 4.340 -0.009 0.000 0.209 105 L C 2.535 179.428 176.870 0.038 0.000 1.083 105 L CA 0.632 55.509 54.840 0.062 0.000 0.752 105 L CB -0.489 41.627 42.059 0.095 0.000 0.899 105 L HN 0.273 nan 8.230 nan 0.000 0.433 106 L N 0.249 121.503 121.223 0.052 0.000 2.056 106 L HA -0.116 4.218 4.340 -0.009 0.000 0.207 106 L C 2.654 179.545 176.870 0.036 0.000 1.078 106 L CA 1.978 56.846 54.840 0.047 0.000 0.749 106 L CB -0.767 41.344 42.059 0.087 0.000 0.901 106 L HN 0.136 nan 8.230 nan 0.000 0.433 107 A N -0.705 122.129 122.820 0.022 0.000 1.908 107 A HA -0.241 4.074 4.320 -0.009 0.000 0.218 107 A C 1.990 179.581 177.584 0.012 0.000 1.181 107 A CA 1.985 54.013 52.037 -0.014 0.000 0.627 107 A CB -0.880 18.078 19.000 -0.071 0.000 0.818 107 A HN 0.557 nan 8.150 nan 0.000 0.445 108 D N -0.556 119.859 120.400 0.025 0.000 2.144 108 D HA -0.111 4.524 4.640 -0.009 0.000 0.199 108 D C 1.984 178.313 176.300 0.048 0.000 0.984 108 D CA 1.307 55.334 54.000 0.045 0.000 0.834 108 D CB -0.578 40.248 40.800 0.044 0.000 0.955 108 D HN 0.467 nan 8.370 nan 0.000 0.465 109 C N 0.423 119.741 119.300 0.031 0.000 2.440 109 C HA -0.006 4.449 4.460 -0.009 0.000 0.278 109 C C 2.844 177.854 174.990 0.034 0.000 1.295 109 C CA -0.150 58.879 59.018 0.018 0.000 1.738 109 C CB -0.877 26.860 27.740 -0.005 0.000 1.987 109 C HN 0.329 nan 8.230 nan 0.000 0.492 110 I N 0.798 121.408 120.570 0.066 0.000 2.226 110 I HA -0.219 3.946 4.170 -0.009 0.000 0.245 110 I C 2.562 178.782 176.117 0.172 0.000 1.100 110 I CA 1.704 63.079 61.300 0.125 0.000 1.374 110 I CB -0.759 37.353 38.000 0.187 0.000 1.057 110 I HN 0.325 nan 8.210 nan 0.000 0.413 111 T N 0.466 115.136 114.554 0.193 0.000 2.684 111 T HA -0.160 4.185 4.350 -0.009 0.000 0.267 111 T C 2.014 176.720 174.700 0.009 0.000 1.036 111 T CA 1.479 63.708 62.100 0.214 0.000 1.148 111 T CB -0.350 68.669 68.868 0.252 0.000 0.863 111 T HN 0.105 nan 8.240 nan 0.000 0.436 112 V N 0.835 120.763 119.914 0.024 0.000 2.287 112 V HA -0.219 3.896 4.120 -0.009 0.000 0.248 112 V C 2.820 178.869 176.094 -0.074 0.000 1.053 112 V CA 1.523 63.814 62.300 -0.015 0.000 1.027 112 V CB -0.740 31.086 31.823 0.005 0.000 0.646 112 V HN 0.617 nan 8.190 nan 0.000 0.447 113 C N -0.908 118.354 119.300 -0.064 0.000 2.440 113 C HA -0.061 4.393 4.460 -0.009 0.000 0.278 113 C C 2.735 177.628 174.990 -0.161 0.000 1.295 113 C CA 0.584 59.548 59.018 -0.089 0.000 1.738 113 C CB -0.734 26.970 27.740 -0.059 0.000 1.987 113 C HN 0.442 nan 8.230 nan 0.000 0.492 114 V N 1.415 121.191 119.914 -0.230 0.000 2.358 114 V HA -0.186 3.928 4.120 -0.009 0.000 0.246 114 V C 2.731 178.489 176.094 -0.560 0.000 1.047 114 V CA 2.180 64.237 62.300 -0.406 0.000 1.035 114 V CB -1.229 30.283 31.823 -0.519 0.000 0.658 114 V HN 0.578 nan 8.190 nan 0.000 0.452 115 A N 0.095 122.509 122.820 -0.677 0.000 1.908 115 A HA -0.160 4.154 4.320 -0.009 0.000 0.218 115 A C 2.432 179.915 177.584 -0.167 0.000 1.181 115 A CA 2.219 53.985 52.037 -0.451 0.000 0.627 115 A CB -0.830 18.058 19.000 -0.187 0.000 0.818 115 A HN 0.575 nan 8.150 nan 0.000 0.445 116 A N -0.312 122.425 122.820 -0.137 0.000 1.902 116 A HA -0.163 4.152 4.320 -0.009 0.000 0.217 116 A C 2.085 179.618 177.584 -0.086 0.000 1.181 116 A CA 2.411 54.399 52.037 -0.080 0.000 0.623 116 A CB -0.392 18.568 19.000 -0.067 0.000 0.818 116 A HN 0.435 nan 8.150 nan 0.000 0.443 117 K N -0.005 120.321 120.400 -0.123 0.000 2.057 117 K HA 0.044 4.359 4.320 -0.009 0.000 0.206 117 K C 1.573 178.117 176.600 -0.094 0.000 1.050 117 K CA 1.593 57.813 56.287 -0.112 0.000 0.935 117 K CB -0.459 31.955 32.500 -0.142 0.000 0.715 117 K HN 0.463 nan 8.250 nan 0.000 0.439 118 L N -1.063 120.097 121.223 -0.105 0.000 2.463 118 L HA 0.276 4.611 4.340 -0.009 0.000 0.219 118 L C 0.881 177.752 176.870 0.001 0.000 1.088 118 L CA 0.053 54.862 54.840 -0.053 0.000 0.849 118 L CB -0.236 41.796 42.059 -0.046 0.000 1.012 118 L HN 0.447 nan 8.230 nan 0.000 0.468 119 G N 0.790 109.596 108.800 0.011 0.000 2.795 119 G HA2 -0.187 3.768 3.960 -0.009 0.000 0.664 119 G HA3 -0.187 3.768 3.960 -0.009 0.000 0.664 119 G C -2.236 172.727 174.900 0.105 0.000 1.381 119 G CA -0.261 44.865 45.100 0.043 0.000 0.853 119 G HN 0.036 nan 8.290 nan 0.000 0.545 120 P HA 0.125 nan 4.420 nan 0.000 0.231 120 P C 1.629 178.970 177.300 0.067 0.000 1.168 120 P CA 1.879 65.040 63.100 0.102 0.000 0.779 120 P CB 0.179 31.920 31.700 0.069 0.000 0.844 121 A N 0.158 123.008 122.820 0.050 0.000 1.878 121 A HA 0.005 4.320 4.320 -0.009 0.000 0.213 121 A C 2.346 179.947 177.584 0.029 0.000 1.192 121 A CA 1.191 53.245 52.037 0.028 0.000 0.619 121 A CB -1.300 17.711 19.000 0.018 0.000 0.837 121 A HN 0.016 nan 8.150 nan 0.000 0.446 122 V N -1.621 118.322 119.914 0.048 0.000 2.379 122 V HA -0.060 4.055 4.120 -0.009 0.000 0.245 122 V C 1.311 177.464 176.094 0.099 0.000 1.044 122 V CA 1.136 63.467 62.300 0.051 0.000 1.036 122 V CB -0.644 31.202 31.823 0.039 0.000 0.664 122 V HN 0.522 nan 8.190 nan 0.000 0.453 123 F N 2.683 122.613 119.950 -0.034 0.000 2.573 123 F HA 0.350 4.872 4.527 -0.008 0.000 0.349 123 F C 1.116 176.916 175.800 -0.000 0.000 1.213 123 F CA -1.070 56.913 58.000 -0.028 0.000 1.300 123 F CB -0.478 38.502 39.000 -0.033 0.000 1.661 123 F HN 0.144 nan 8.300 nan 0.000 0.616 124 S N 1.785 117.390 115.700 -0.158 0.000 2.617 124 S HA 0.467 4.932 4.470 -0.009 0.000 0.259 124 S C 1.571 176.014 174.600 -0.263 0.000 1.301 124 S CA -0.309 57.802 58.200 -0.148 0.000 0.984 124 S CB 1.199 64.346 63.200 -0.088 0.000 0.954 124 S HN 0.587 nan 8.310 nan 0.000 0.572 125 A N 0.765 123.494 122.820 -0.152 0.000 1.908 125 A HA -0.131 4.184 4.320 -0.009 0.000 0.218 125 A C 1.811 179.313 177.584 -0.137 0.000 1.181 125 A CA 1.859 53.815 52.037 -0.136 0.000 0.627 125 A CB -1.140 17.823 19.000 -0.063 0.000 0.818 125 A HN 0.880 nan 8.150 nan 0.000 0.445 126 D N -0.904 119.434 120.400 -0.104 0.000 2.178 126 D HA -0.067 4.568 4.640 -0.009 0.000 0.202 126 D C 1.956 178.205 176.300 -0.086 0.000 0.974 126 D CA 1.688 55.648 54.000 -0.067 0.000 0.841 126 D CB -0.501 40.277 40.800 -0.037 0.000 0.953 126 D HN 0.401 nan 8.370 nan 0.000 0.478 127 T N 0.681 115.137 114.554 -0.164 0.000 2.777 127 T HA -0.160 4.185 4.350 -0.009 0.000 0.266 127 T C 1.875 176.424 174.700 -0.253 0.000 1.040 127 T CA 0.966 62.958 62.100 -0.179 0.000 1.141 127 T CB -0.082 68.668 68.868 -0.197 0.000 0.868 127 T HN 0.201 nan 8.240 nan 0.000 0.444 128 Q N 0.557 120.014 119.800 -0.572 0.000 2.124 128 Q HA -0.170 4.165 4.340 -0.009 0.000 0.202 128 Q C 2.405 178.402 176.000 -0.006 0.000 0.977 128 Q CA 1.235 56.769 55.803 -0.448 0.000 0.850 128 Q CB -0.053 28.345 28.738 -0.566 0.000 0.901 128 Q HN 0.429 nan 8.270 nan 0.000 0.429 129 E N 0.252 120.439 120.200 -0.022 0.000 2.058 129 E HA -0.206 4.139 4.350 -0.009 0.000 0.194 129 E C 1.712 178.394 176.600 0.138 0.000 0.997 129 E CA 1.410 57.843 56.400 0.055 0.000 0.801 129 E CB -0.153 29.565 29.700 0.030 0.000 0.746 129 E HN 0.438 nan 8.360 nan 0.000 0.450 130 A N 0.448 123.359 122.820 0.152 0.000 1.898 130 A HA -0.142 4.173 4.320 -0.009 0.000 0.216 130 A C 2.086 179.887 177.584 0.361 0.000 1.181 130 A CA 1.213 53.393 52.037 0.239 0.000 0.620 130 A CB -0.870 18.226 19.000 0.161 0.000 0.819 130 A HN 0.385 nan 8.150 nan 0.000 0.442 131 F N 0.635 120.691 119.950 0.176 0.000 2.146 131 F HA -0.134 4.388 4.527 -0.008 0.000 0.298 131 F C 2.403 178.399 175.800 0.326 0.000 1.096 131 F CA 1.940 60.108 58.000 0.280 0.000 1.275 131 F CB -0.558 38.658 39.000 0.360 0.000 1.008 131 F HN 0.345 nan 8.300 nan 0.000 0.480 132 Q N 0.974 120.929 119.800 0.258 0.000 2.084 132 Q HA -0.234 4.101 4.340 -0.009 0.000 0.202 132 Q C 2.278 178.334 176.000 0.093 0.000 0.978 132 Q CA 2.206 58.073 55.803 0.106 0.000 0.844 132 Q CB -0.448 28.361 28.738 0.119 0.000 0.898 132 Q HN 0.455 nan 8.270 nan 0.000 0.426 133 K N -1.022 119.491 120.400 0.188 0.000 2.026 133 K HA -0.163 4.152 4.320 -0.009 0.000 0.208 133 K C 1.944 178.720 176.600 0.294 0.000 1.048 133 K CA 1.312 57.717 56.287 0.197 0.000 0.929 133 K CB -0.454 32.204 32.500 0.263 0.000 0.713 133 K HN 0.302 nan 8.250 nan 0.000 0.439 134 F N 1.765 121.888 119.950 0.288 0.000 2.065 134 F HA -0.225 4.296 4.527 -0.010 0.000 0.298 134 F C 1.643 177.437 175.800 -0.009 0.000 1.112 134 F CA 1.605 59.739 58.000 0.223 0.000 1.212 134 F CB -0.323 38.713 39.000 0.061 0.000 0.975 134 F HN -0.018 nan 8.300 nan 0.000 0.476 135 L N -0.007 121.072 121.223 -0.241 0.000 2.083 135 L HA -0.190 4.145 4.340 -0.009 0.000 0.209 135 L C 2.824 179.517 176.870 -0.294 0.000 1.083 135 L CA 1.136 55.730 54.840 -0.411 0.000 0.752 135 L CB -1.235 40.611 42.059 -0.355 0.000 0.899 135 L HN 0.292 nan 8.230 nan 0.000 0.433 136 A N -0.346 122.378 122.820 -0.161 0.000 1.933 136 A HA -0.144 4.170 4.320 -0.009 0.000 0.218 136 A C 2.337 179.830 177.584 -0.152 0.000 1.175 136 A CA 1.768 53.729 52.037 -0.126 0.000 0.628 136 A CB -0.768 18.190 19.000 -0.071 0.000 0.814 136 A HN 0.199 nan 8.150 nan 0.000 0.444 137 V N -0.448 119.379 119.914 -0.146 0.000 2.358 137 V HA -0.214 3.901 4.120 -0.009 0.000 0.246 137 V C 2.572 178.537 176.094 -0.215 0.000 1.047 137 V CA 1.881 64.103 62.300 -0.130 0.000 1.035 137 V CB -0.734 31.085 31.823 -0.006 0.000 0.658 137 V HN 0.374 nan 8.190 nan 0.000 0.452 138 V N -0.237 119.440 119.914 -0.394 0.000 2.287 138 V HA -0.238 3.877 4.120 -0.009 0.000 0.248 138 V C 2.443 178.230 176.094 -0.512 0.000 1.053 138 V CA 2.033 64.009 62.300 -0.541 0.000 1.027 138 V CB -0.502 30.860 31.823 -0.768 0.000 0.646 138 V HN 0.404 nan 8.190 nan 0.000 0.447 139 V N -0.305 119.380 119.914 -0.382 0.000 2.332 139 V HA -0.269 3.845 4.120 -0.009 0.000 0.248 139 V C 2.690 178.660 176.094 -0.206 0.000 1.055 139 V CA 2.371 64.503 62.300 -0.280 0.000 1.038 139 V CB -0.691 31.046 31.823 -0.143 0.000 0.651 139 V HN 0.634 nan 8.190 nan 0.000 0.450 140 S N -0.128 115.471 115.700 -0.167 0.000 2.368 140 S HA -0.200 4.264 4.470 -0.009 0.000 0.225 140 S C 2.138 176.674 174.600 -0.107 0.000 1.030 140 S CA 1.702 59.837 58.200 -0.109 0.000 0.999 140 S CB -0.333 62.815 63.200 -0.087 0.000 0.844 140 S HN 0.620 nan 8.310 nan 0.000 0.459 141 A N 1.242 123.976 122.820 -0.143 0.000 1.902 141 A HA 0.069 4.384 4.320 -0.009 0.000 0.217 141 A C 2.198 179.702 177.584 -0.133 0.000 1.181 141 A CA 1.409 53.397 52.037 -0.082 0.000 0.623 141 A CB -0.788 18.216 19.000 0.006 0.000 0.818 141 A HN 0.582 nan 8.150 nan 0.000 0.443 142 L N -0.866 120.132 121.223 -0.375 0.000 2.201 142 L HA -0.086 4.249 4.340 -0.009 0.000 0.212 142 L C 2.456 179.263 176.870 -0.104 0.000 1.105 142 L CA 0.928 55.459 54.840 -0.514 0.000 0.775 142 L CB -0.319 40.954 42.059 -1.310 0.000 0.913 142 L HN 0.496 nan 8.230 nan 0.000 0.440 143 G N -1.241 107.550 108.800 -0.016 0.000 3.042 143 G HA2 -0.079 3.876 3.960 -0.009 0.000 0.212 143 G HA3 -0.079 3.876 3.960 -0.009 0.000 0.212 143 G C 1.582 176.569 174.900 0.146 0.000 1.166 143 G CA -0.271 44.863 45.100 0.057 0.000 0.767 143 G HN 0.176 nan 8.290 nan 0.000 0.546 144 R N -0.086 120.473 120.500 0.098 0.000 2.096 144 R HA -0.040 4.295 4.340 -0.009 0.000 0.235 144 R C 1.681 178.007 176.300 0.043 0.000 1.127 144 R CA 1.130 57.272 56.100 0.070 0.000 0.968 144 R CB 0.093 30.428 30.300 0.058 0.000 0.861 144 R HN 0.171 nan 8.270 nan 0.000 0.440 145 Q N -0.383 119.439 119.800 0.037 0.000 2.280 145 Q HA 0.027 4.361 4.340 -0.009 0.000 0.202 145 Q C -0.829 174.864 176.000 -0.512 0.000 0.903 145 Q CA 0.186 55.880 55.803 -0.182 0.000 0.948 145 Q CB 0.465 29.185 28.738 -0.031 0.000 1.058 145 Q HN 0.383 nan 8.270 nan 0.000 0.493 146 Y N 1.366 121.413 120.300 -0.421 0.000 2.436 146 Y HA 0.074 4.619 4.550 -0.009 0.000 0.343 146 Y C 0.818 176.462 175.900 -0.427 0.000 1.008 146 Y CA 0.105 58.028 58.100 -0.295 0.000 1.241 146 Y CB 0.428 38.838 38.460 -0.084 0.000 1.153 146 Y HN 0.087 nan 8.280 nan 0.000 0.521 147 H N 0.000 119.150 119.070 0.134 0.000 2.539 147 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 147 H CA 0.000 56.105 56.048 0.095 0.000 1.023 147 H CB 0.000 29.797 29.762 0.058 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496