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 3kvz_1_H DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.066 176.300 -0.390 0.000 1.140 5 M CA 0.000 54.792 55.300 -0.847 0.000 0.988 5 M CB 0.000 31.841 32.600 -1.264 0.000 1.302 6 R N 1.216 121.558 120.500 -0.262 0.000 2.234 6 R HA 0.558 4.898 4.340 -0.001 0.000 0.324 6 R C -0.514 175.697 176.300 -0.149 0.000 1.054 6 R CA -0.687 55.323 56.100 -0.149 0.000 0.912 6 R CB 1.408 31.666 30.300 -0.069 0.000 1.030 6 R HN 0.516 nan 8.270 nan 0.000 0.455 7 V N 3.338 123.161 119.914 -0.152 0.000 2.625 7 V HA -0.063 4.056 4.120 -0.001 0.000 0.305 7 V C 1.495 177.536 176.094 -0.088 0.000 1.055 7 V CA 2.064 64.278 62.300 -0.145 0.000 1.209 7 V CB 0.550 32.298 31.823 -0.126 0.000 0.877 7 V HN 1.191 nan 8.190 nan 0.000 0.489 8 G N 2.225 110.981 108.800 -0.073 0.000 2.176 8 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.232 8 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.232 8 G C 0.161 175.071 174.900 0.018 0.000 0.986 8 G CA 0.420 45.508 45.100 -0.020 0.000 0.643 8 G HN 1.312 nan 8.290 nan 0.000 0.522 9 E N 0.942 121.152 120.200 0.017 0.000 2.384 9 E HA 0.646 4.995 4.350 -0.001 0.000 0.266 9 E C 0.396 177.090 176.600 0.157 0.000 1.012 9 E CA 0.249 56.699 56.400 0.083 0.000 0.901 9 E CB 0.345 30.095 29.700 0.083 0.000 0.967 9 E HN 0.676 nan 8.360 nan 0.000 0.435 10 R N 0.510 121.112 120.500 0.170 0.000 2.637 10 R HA 0.696 5.035 4.340 -0.001 0.000 0.291 10 R C -1.192 175.265 176.300 0.261 0.000 0.963 10 R CA -0.701 55.514 56.100 0.192 0.000 0.901 10 R CB 1.518 31.887 30.300 0.116 0.000 1.160 10 R HN 0.644 nan 8.270 nan 0.000 0.457 11 F N 1.226 121.228 119.950 0.086 0.000 2.569 11 F HA 0.451 4.977 4.527 -0.001 0.000 0.312 11 F C -0.767 175.039 175.800 0.010 0.000 1.109 11 F CA -0.384 57.639 58.000 0.038 0.000 0.919 11 F CB 2.114 41.123 39.000 0.015 0.000 1.211 11 F HN 0.520 nan 8.300 nan 0.000 0.446 12 T N 2.724 116.782 114.554 -0.827 0.000 2.916 12 T HA 0.481 4.830 4.350 -0.001 0.000 0.292 12 T C -1.932 172.256 174.700 -0.852 0.000 1.055 12 T CA -0.495 61.207 62.100 -0.663 0.000 1.009 12 T CB 1.606 70.307 68.868 -0.277 0.000 1.118 12 T HN 0.920 nan 8.240 nan 0.000 0.497 13 H N 1.550 120.239 119.070 -0.636 0.000 3.149 13 H HA 0.300 4.856 4.556 -0.001 0.000 0.334 13 H C -1.596 173.536 175.328 -0.328 0.000 1.000 13 H CA -0.694 55.031 56.048 -0.539 0.000 1.415 13 H CB 1.380 30.851 29.762 -0.485 0.000 1.819 13 H HN 0.730 nan 8.280 nan 0.000 0.486 14 D N 4.368 124.537 120.400 -0.385 0.000 2.185 14 D HA 0.203 4.842 4.640 -0.001 0.000 0.247 14 D C -0.891 175.252 176.300 -0.263 0.000 1.027 14 D CA -0.318 53.506 54.000 -0.293 0.000 0.861 14 D CB 2.390 43.062 40.800 -0.213 0.000 1.202 14 D HN 0.267 nan 8.370 nan 0.000 0.453 15 F N 1.694 121.415 119.950 -0.380 0.000 2.730 15 F HA 0.195 4.721 4.527 -0.001 0.000 0.335 15 F C -1.133 174.486 175.800 -0.301 0.000 1.212 15 F CA -0.839 56.957 58.000 -0.341 0.000 1.016 15 F CB 1.152 39.954 39.000 -0.331 0.000 1.290 15 F HN 0.017 nan 8.300 nan 0.000 0.495 16 V N 6.640 126.171 119.914 -0.638 0.000 2.479 16 V HA 0.110 4.229 4.120 -0.001 0.000 0.281 16 V C 0.099 175.649 176.094 -0.907 0.000 1.031 16 V CA -0.341 61.605 62.300 -0.589 0.000 1.038 16 V CB 0.923 32.513 31.823 -0.387 0.000 0.981 16 V HN 0.491 nan 8.190 nan 0.000 0.478 17 V N 10.078 129.562 119.914 -0.716 0.000 2.450 17 V HA 0.133 4.252 4.120 -0.001 0.000 0.281 17 V C -1.532 174.252 176.094 -0.517 0.000 1.019 17 V CA -0.909 60.969 62.300 -0.704 0.000 1.062 17 V CB 0.600 32.091 31.823 -0.553 0.000 0.979 17 V HN 0.775 nan 8.190 nan 0.000 0.477 18 P HA 0.322 nan 4.420 nan 0.000 0.278 18 P C -2.400 174.702 177.300 -0.330 0.000 1.258 18 P CA -2.166 60.693 63.100 -0.401 0.000 0.811 18 P CB 0.779 32.184 31.700 -0.492 0.000 1.063 19 P HA -0.141 nan 4.420 nan 0.000 0.221 19 P C 1.085 178.192 177.300 -0.322 0.000 1.145 19 P CA 1.476 64.497 63.100 -0.131 0.000 0.795 19 P CB -0.504 31.180 31.700 -0.027 0.000 0.775 20 H N -2.198 116.583 119.070 -0.483 0.000 2.536 20 H HA 0.254 4.809 4.556 -0.001 0.000 0.276 20 H C 0.389 175.393 175.328 -0.540 0.000 1.019 20 H CA 0.248 55.746 56.048 -0.917 0.000 1.159 20 H CB -0.043 29.418 29.762 -0.503 0.000 1.373 20 H HN -0.005 nan 8.280 nan 0.000 0.584 21 K N 1.879 121.955 120.400 -0.541 0.000 2.514 21 K HA 0.112 4.431 4.320 -0.001 0.000 0.207 21 K C 0.605 177.337 176.600 0.221 0.000 1.035 21 K CA 0.073 56.068 56.287 -0.488 0.000 1.113 21 K CB 0.950 33.210 32.500 -0.399 0.000 0.846 21 K HN 0.477 nan 8.250 nan 0.000 0.491 22 T N -3.018 111.691 114.554 0.259 0.000 2.824 22 T HA 0.124 4.473 4.350 -0.001 0.000 0.277 22 T C 1.551 176.463 174.700 0.354 0.000 0.975 22 T CA -0.385 61.916 62.100 0.335 0.000 0.966 22 T CB 1.459 70.494 68.868 0.279 0.000 1.054 22 T HN -0.125 nan 8.240 nan 0.000 0.533 23 V N 1.385 121.402 119.914 0.172 0.000 2.343 23 V HA -0.163 3.956 4.120 -0.001 0.000 0.247 23 V C 2.732 178.743 176.094 -0.138 0.000 1.051 23 V CA 2.200 64.439 62.300 -0.101 0.000 1.036 23 V CB -1.116 30.529 31.823 -0.298 0.000 0.654 23 V HN 0.951 nan 8.190 nan 0.000 0.451 24 R N -1.137 119.388 120.500 0.042 0.000 2.193 24 R HA -0.172 4.168 4.340 -0.001 0.000 0.229 24 R C 1.927 178.239 176.300 0.019 0.000 1.110 24 R CA 1.944 58.074 56.100 0.051 0.000 0.988 24 R CB -1.008 29.332 30.300 0.066 0.000 0.871 24 R HN 0.707 nan 8.270 nan 0.000 0.458 25 H N 0.112 119.280 119.070 0.164 0.000 2.548 25 H HA 0.027 4.582 4.556 -0.001 0.000 0.268 25 H C 1.816 177.282 175.328 0.231 0.000 0.975 25 H CA 0.705 56.890 56.048 0.229 0.000 1.195 25 H CB 0.439 30.381 29.762 0.300 0.000 1.397 25 H HN 0.185 nan 8.280 nan 0.000 0.572 26 L N -0.086 121.227 121.223 0.150 0.000 2.095 26 L HA -0.058 4.281 4.340 -0.001 0.000 0.204 26 L C 0.027 176.728 176.870 -0.282 0.000 1.080 26 L CA 1.467 56.153 54.840 -0.257 0.000 0.759 26 L CB 0.019 41.709 42.059 -0.614 0.000 0.914 26 L HN -0.015 nan 8.230 nan 0.000 0.439 27 Y N -0.392 119.892 120.300 -0.026 0.000 2.805 27 Y HA 0.342 4.891 4.550 -0.001 0.000 0.339 27 Y C -1.765 174.187 175.900 0.087 0.000 1.012 27 Y CA -2.033 56.109 58.100 0.069 0.000 1.262 27 Y CB 0.601 39.158 38.460 0.162 0.000 1.100 27 Y HN 0.082 nan 8.280 nan 0.000 0.559 28 P HA -0.199 nan 4.420 nan 0.000 0.221 28 P C 1.026 178.377 177.300 0.085 0.000 1.145 28 P CA 1.325 64.464 63.100 0.065 0.000 0.795 28 P CB 0.335 32.056 31.700 0.034 0.000 0.775 29 E N -0.731 119.541 120.200 0.119 0.000 2.416 29 E HA 0.022 4.372 4.350 -0.001 0.000 0.189 29 E C -0.056 176.607 176.600 0.105 0.000 1.091 29 E CA 0.106 56.568 56.400 0.103 0.000 0.889 29 E CB -0.310 29.453 29.700 0.106 0.000 1.015 29 E HN -0.019 nan 8.360 nan 0.000 0.479 30 S N 1.885 117.669 115.700 0.139 0.000 2.404 30 S HA 0.282 4.751 4.470 -0.001 0.000 0.309 30 S C -1.852 172.765 174.600 0.029 0.000 1.076 30 S CA -1.689 56.545 58.200 0.058 0.000 1.095 30 S CB 1.376 64.638 63.200 0.103 0.000 0.972 30 S HN -0.096 nan 8.310 nan 0.000 0.484 31 P HA -0.022 nan 4.420 nan 0.000 0.218 31 P C 0.709 178.005 177.300 -0.006 0.000 1.149 31 P CA 0.880 63.981 63.100 0.001 0.000 0.817 31 P CB 0.197 31.888 31.700 -0.015 0.000 0.785 32 E N -1.612 118.523 120.200 -0.109 0.000 2.274 32 E HA -0.050 4.299 4.350 -0.001 0.000 0.194 32 E C 1.360 177.924 176.600 -0.060 0.000 0.996 32 E CA 0.878 57.194 56.400 -0.140 0.000 0.840 32 E CB -0.758 28.773 29.700 -0.281 0.000 0.772 32 E HN 0.377 nan 8.360 nan 0.000 0.491 33 F N -0.433 119.517 119.950 0.000 0.000 2.746 33 F HA 0.241 4.767 4.527 -0.001 0.000 0.297 33 F C 2.125 177.997 175.800 0.120 0.000 1.113 33 F CA -0.137 57.827 58.000 -0.061 0.000 1.367 33 F CB 0.215 39.089 39.000 -0.210 0.000 1.111 33 F HN 0.029 nan 8.300 nan 0.000 0.590 34 A N 1.064 124.039 122.820 0.258 0.000 1.997 34 A HA -0.251 4.069 4.320 -0.001 0.000 0.221 34 A C 1.558 179.260 177.584 0.195 0.000 1.172 34 A CA 2.205 54.349 52.037 0.179 0.000 0.645 34 A CB -0.599 18.466 19.000 0.109 0.000 0.813 34 A HN 0.563 nan 8.150 nan 0.000 0.454 35 E N -2.195 118.156 120.200 0.252 0.000 2.603 35 E HA 0.362 4.711 4.350 -0.001 0.000 0.211 35 E C -0.188 176.553 176.600 0.235 0.000 0.995 35 E CA -0.674 55.844 56.400 0.197 0.000 0.990 35 E CB -0.039 29.734 29.700 0.121 0.000 1.036 35 E HN 0.498 nan 8.360 nan 0.000 0.475 36 F N 2.727 122.751 119.950 0.123 0.000 2.633 36 F HA 0.068 4.594 4.527 -0.001 0.000 0.338 36 F C -1.411 174.439 175.800 0.083 0.000 1.206 36 F CA -1.617 56.451 58.000 0.114 0.000 1.378 36 F CB 0.233 39.319 39.000 0.143 0.000 1.116 36 F HN -0.066 nan 8.300 nan 0.000 0.615 37 P HA -0.010 nan 4.420 nan 0.000 0.269 37 P C -1.032 176.372 177.300 0.174 0.000 1.215 37 P CA -0.053 63.118 63.100 0.119 0.000 0.780 37 P CB 0.434 32.171 31.700 0.062 0.000 0.898 38 E N 1.428 121.709 120.200 0.136 0.000 1.892 38 E HA 0.198 4.547 4.350 -0.001 0.000 0.271 38 E C -0.199 176.485 176.600 0.140 0.000 1.146 38 E CA -0.026 56.463 56.400 0.148 0.000 1.096 38 E CB -0.158 29.615 29.700 0.121 0.000 1.155 38 E HN 0.232 nan 8.360 nan 0.000 0.458 39 V N -1.324 118.695 119.914 0.174 0.000 3.078 39 V HA 0.467 4.586 4.120 -0.001 0.000 0.311 39 V C -0.056 176.206 176.094 0.281 0.000 1.138 39 V CA -1.374 61.038 62.300 0.187 0.000 1.007 39 V CB 1.749 33.659 31.823 0.145 0.000 1.045 39 V HN 0.348 nan 8.190 nan 0.000 0.432 40 F N 2.810 122.838 119.950 0.130 0.000 2.569 40 F HA 0.452 4.979 4.527 -0.001 0.000 0.395 40 F C 1.184 177.141 175.800 0.261 0.000 1.028 40 F CA 0.157 58.272 58.000 0.191 0.000 1.158 40 F CB 0.230 39.342 39.000 0.188 0.000 1.023 40 F HN 1.030 nan 8.300 nan 0.000 0.547 41 A N 5.150 128.050 122.820 0.133 0.000 2.483 41 A HA 0.102 4.421 4.320 -0.001 0.000 0.238 41 A C 1.238 178.708 177.584 -0.190 0.000 1.070 41 A CA 0.117 52.123 52.037 -0.051 0.000 0.770 41 A CB 0.345 19.249 19.000 -0.161 0.000 1.008 41 A HN 0.913 nan 8.150 nan 0.000 0.497 42 T N 2.275 116.798 114.554 -0.052 0.000 2.833 42 T HA -0.083 4.266 4.350 -0.001 0.000 0.269 42 T C 2.017 176.585 174.700 -0.220 0.000 1.054 42 T CA 1.857 63.932 62.100 -0.041 0.000 1.135 42 T CB -0.297 68.644 68.868 0.123 0.000 0.869 42 T HN 0.903 nan 8.240 nan 0.000 0.466 43 G N 0.580 109.215 108.800 -0.275 0.000 2.402 43 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.216 43 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.216 43 G C 1.180 175.869 174.900 -0.351 0.000 1.162 43 G CA 0.270 45.179 45.100 -0.318 0.000 0.777 43 G HN 0.411 nan 8.290 nan 0.000 0.539 44 F N 0.256 119.998 119.950 -0.347 0.000 2.186 44 F HA 0.135 4.661 4.527 -0.001 0.000 0.299 44 F C 2.697 178.175 175.800 -0.537 0.000 1.090 44 F CA 0.950 58.703 58.000 -0.412 0.000 1.307 44 F CB -0.486 38.251 39.000 -0.438 0.000 1.019 44 F HN 0.079 nan 8.300 nan 0.000 0.489 45 M N -0.427 118.786 119.600 -0.645 0.000 2.108 45 M HA -0.201 4.278 4.480 -0.001 0.000 0.261 45 M C 2.067 178.268 176.300 -0.165 0.000 1.066 45 M CA 1.549 56.624 55.300 -0.375 0.000 1.107 45 M CB -0.254 32.061 32.600 -0.476 0.000 1.356 45 M HN -0.003 nan 8.290 nan 0.000 0.406 46 V N 0.249 120.046 119.914 -0.195 0.000 2.343 46 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 46 V C 2.563 178.574 176.094 -0.138 0.000 1.051 46 V CA 2.108 64.308 62.300 -0.165 0.000 1.036 46 V CB -1.610 30.120 31.823 -0.155 0.000 0.654 46 V HN 0.733 nan 8.190 nan 0.000 0.451 47 G N -0.416 108.333 108.800 -0.084 0.000 2.418 47 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 47 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 47 G C 1.588 176.531 174.900 0.072 0.000 1.158 47 G CA 1.128 46.215 45.100 -0.022 0.000 0.771 47 G HN 0.444 nan 8.290 nan 0.000 0.545 48 L N 0.185 121.484 121.223 0.126 0.000 2.093 48 L HA 0.129 4.469 4.340 -0.001 0.000 0.208 48 L C 2.879 179.855 176.870 0.176 0.000 1.085 48 L CA 1.524 56.511 54.840 0.245 0.000 0.755 48 L CB -0.250 41.955 42.059 0.244 0.000 0.904 48 L HN 0.239 nan 8.230 nan 0.000 0.435 49 M N -1.182 118.437 119.600 0.032 0.000 2.132 49 M HA -0.188 4.291 4.480 -0.001 0.000 0.263 49 M C 2.099 178.300 176.300 -0.165 0.000 1.065 49 M CA 1.625 56.886 55.300 -0.065 0.000 1.122 49 M CB -0.424 32.112 32.600 -0.107 0.000 1.365 49 M HN 0.223 nan 8.290 nan 0.000 0.411 50 E N -0.513 119.559 120.200 -0.215 0.000 2.085 50 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 50 E C 1.772 178.343 176.600 -0.049 0.000 0.994 50 E CA 1.209 57.476 56.400 -0.221 0.000 0.801 50 E CB -0.256 29.343 29.700 -0.168 0.000 0.743 50 E HN 0.587 nan 8.360 nan 0.000 0.453 51 W N 1.609 122.792 121.300 -0.195 0.000 2.338 51 W HA -0.149 4.510 4.660 -0.001 0.000 0.304 51 W C 2.265 178.559 176.519 -0.375 0.000 1.212 51 W CA 1.692 58.924 57.345 -0.188 0.000 1.264 51 W CB -0.713 28.724 29.460 -0.038 0.000 1.142 51 W HN 0.018 nan 8.180 nan 0.000 0.512 52 A N -0.405 122.159 122.820 -0.426 0.000 1.902 52 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 52 A C 2.189 179.597 177.584 -0.294 0.000 1.181 52 A CA 2.085 53.833 52.037 -0.482 0.000 0.623 52 A CB -1.411 17.377 19.000 -0.353 0.000 0.818 52 A HN 0.316 nan 8.150 nan 0.000 0.443 53 C N -1.245 117.791 119.300 -0.439 0.000 2.432 53 C HA -0.059 4.400 4.460 -0.001 0.000 0.277 53 C C 2.702 177.388 174.990 -0.508 0.000 1.249 53 C CA 0.913 59.425 59.018 -0.843 0.000 1.725 53 C CB -1.367 25.745 27.740 -1.047 0.000 2.028 53 C HN 0.454 nan 8.230 nan 0.000 0.477 54 V N 1.333 121.107 119.914 -0.233 0.000 2.282 54 V HA -0.286 3.833 4.120 -0.001 0.000 0.249 54 V C 2.585 178.607 176.094 -0.121 0.000 1.057 54 V CA 2.196 64.436 62.300 -0.100 0.000 1.032 54 V CB -0.717 31.106 31.823 0.001 0.000 0.645 54 V HN 0.528 nan 8.190 nan 0.000 0.447 55 R N 0.301 120.697 120.500 -0.174 0.000 2.081 55 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 55 R C 2.430 178.434 176.300 -0.493 0.000 1.131 55 R CA 1.477 57.384 56.100 -0.321 0.000 0.960 55 R CB -0.682 29.363 30.300 -0.426 0.000 0.856 55 R HN 0.539 nan 8.270 nan 0.000 0.436 56 A N 0.977 123.450 122.820 -0.579 0.000 1.933 56 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 56 A C 2.140 179.746 177.584 0.036 0.000 1.175 56 A CA 1.342 53.163 52.037 -0.360 0.000 0.628 56 A CB -0.375 18.543 19.000 -0.135 0.000 0.814 56 A HN 0.202 nan 8.150 nan 0.000 0.444 57 M N -0.841 118.800 119.600 0.068 0.000 2.254 57 M HA -0.041 4.439 4.480 -0.001 0.000 0.265 57 M C 2.489 178.899 176.300 0.183 0.000 1.066 57 M CA 0.943 56.383 55.300 0.233 0.000 1.123 57 M CB -0.334 32.372 32.600 0.176 0.000 1.388 57 M HN 0.480 nan 8.290 nan 0.000 0.425 58 A N 1.335 124.176 122.820 0.035 0.000 1.917 58 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 58 A C -0.495 177.068 177.584 -0.035 0.000 1.182 58 A CA 1.584 53.618 52.037 -0.005 0.000 0.633 58 A CB -2.041 16.930 19.000 -0.047 0.000 0.819 58 A HN 0.338 nan 8.150 nan 0.000 0.448 59 P HA -0.044 nan 4.420 nan 0.000 0.239 59 P C -0.048 176.999 177.300 -0.422 0.000 1.184 59 P CA 0.905 63.821 63.100 -0.307 0.000 0.760 59 P CB -0.192 31.231 31.700 -0.461 0.000 0.884 60 Y N -1.330 118.968 120.300 -0.003 0.000 2.481 60 Y HA 0.275 4.824 4.550 -0.001 0.000 0.247 60 Y C 1.163 177.066 175.900 0.006 0.000 1.151 60 Y CA -0.348 57.755 58.100 0.005 0.000 1.238 60 Y CB 0.147 38.617 38.460 0.016 0.000 1.179 60 Y HN -0.189 nan 8.280 nan 0.000 0.524 61 L N 0.747 122.033 121.223 0.104 0.000 2.343 61 L HA 0.325 4.664 4.340 -0.001 0.000 0.275 61 L C 0.262 177.151 176.870 0.031 0.000 1.056 61 L CA -0.861 54.018 54.840 0.064 0.000 0.804 61 L CB 0.993 43.078 42.059 0.044 0.000 1.203 61 L HN -0.009 nan 8.230 nan 0.000 0.440 62 E N 2.116 122.335 120.200 0.031 0.000 2.349 62 E HA 0.242 4.591 4.350 -0.001 0.000 0.265 62 E C -2.230 174.379 176.600 0.015 0.000 1.064 62 E CA -1.823 54.589 56.400 0.021 0.000 0.886 62 E CB 0.435 30.151 29.700 0.026 0.000 1.036 62 E HN 0.259 nan 8.360 nan 0.000 0.413 63 P HA -0.028 nan 4.420 nan 0.000 0.258 63 P C 0.610 177.920 177.300 0.017 0.000 1.172 63 P CA 1.247 64.353 63.100 0.010 0.000 0.762 63 P CB 0.194 31.899 31.700 0.008 0.000 0.764 64 G N 2.203 111.014 108.800 0.017 0.000 2.195 64 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.246 64 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.246 64 G C 0.001 174.917 174.900 0.027 0.000 0.984 64 G CA -0.357 44.758 45.100 0.026 0.000 0.633 64 G HN 0.548 nan 8.290 nan 0.000 0.525 65 E N 0.409 120.620 120.200 0.018 0.000 2.301 65 E HA 0.549 4.899 4.350 -0.001 0.000 0.275 65 E C 0.821 177.409 176.600 -0.020 0.000 1.030 65 E CA 0.083 56.486 56.400 0.005 0.000 0.852 65 E CB 1.428 31.137 29.700 0.015 0.000 1.060 65 E HN 0.412 nan 8.360 nan 0.000 0.401 66 G N 0.766 109.529 108.800 -0.062 0.000 3.262 66 G HA2 0.618 4.578 3.960 -0.001 0.000 0.229 66 G HA3 0.618 4.578 3.960 -0.001 0.000 0.229 66 G C -0.935 173.896 174.900 -0.116 0.000 1.280 66 G CA -0.454 44.597 45.100 -0.081 0.000 0.951 66 G HN 0.525 nan 8.290 nan 0.000 0.589 67 S N -1.585 114.032 115.700 -0.138 0.000 2.570 67 S HA 0.759 5.229 4.470 -0.001 0.000 0.270 67 S C -1.402 173.086 174.600 -0.187 0.000 1.149 67 S CA -0.734 57.376 58.200 -0.150 0.000 0.837 67 S CB 1.607 64.771 63.200 -0.059 0.000 1.124 67 S HN 0.608 nan 8.310 nan 0.000 0.465 68 L N 1.037 122.140 121.223 -0.201 0.000 2.354 68 L HA 0.786 5.125 4.340 -0.001 0.000 0.264 68 L C 0.663 177.486 176.870 -0.077 0.000 1.008 68 L CA -0.930 53.811 54.840 -0.165 0.000 0.819 68 L CB 2.106 44.004 42.059 -0.269 0.000 1.339 68 L HN 1.014 nan 8.230 nan 0.000 0.420 69 G N -0.738 108.067 108.800 0.007 0.000 2.370 69 G HA2 0.412 4.372 3.960 -0.001 0.000 0.272 69 G HA3 0.412 4.372 3.960 -0.001 0.000 0.272 69 G C 0.600 175.525 174.900 0.041 0.000 1.208 69 G CA 0.164 45.319 45.100 0.091 0.000 0.856 69 G HN 0.745 nan 8.290 nan 0.000 0.500 70 T N -1.425 113.125 114.554 -0.007 0.000 2.985 70 T HA 0.590 4.939 4.350 -0.001 0.000 0.254 70 T C 0.658 175.382 174.700 0.041 0.000 1.021 70 T CA 0.593 62.700 62.100 0.012 0.000 0.957 70 T CB 0.520 69.382 68.868 -0.010 0.000 1.047 70 T HN 1.294 nan 8.240 nan 0.000 0.511 71 A N 0.511 123.375 122.820 0.073 0.000 2.566 71 A HA 0.761 5.080 4.320 -0.001 0.000 0.297 71 A C -2.038 175.672 177.584 0.211 0.000 1.059 71 A CA -0.820 51.278 52.037 0.102 0.000 0.691 71 A CB 1.457 20.495 19.000 0.063 0.000 1.282 71 A HN 0.360 nan 8.150 nan 0.000 0.401 72 I N 0.914 121.577 120.570 0.155 0.000 2.534 72 I HA 0.668 4.837 4.170 -0.001 0.000 0.288 72 I C -1.251 174.916 176.117 0.083 0.000 1.077 72 I CA -0.251 61.136 61.300 0.144 0.000 1.051 72 I CB 1.744 39.781 38.000 0.061 0.000 1.234 72 I HN 0.832 nan 8.210 nan 0.000 0.425 73 C N 8.638 127.988 119.300 0.083 0.000 2.407 73 C HA 0.881 5.341 4.460 -0.001 0.000 0.328 73 C C -1.015 174.007 174.990 0.054 0.000 1.137 73 C CA -0.192 58.862 59.018 0.060 0.000 1.390 73 C CB -0.266 27.510 27.740 0.060 0.000 1.989 73 C HN 0.698 nan 8.230 nan 0.000 0.432 74 V N 3.311 123.250 119.914 0.041 0.000 3.087 74 V HA 0.836 4.955 4.120 -0.001 0.000 0.306 74 V C -0.022 176.101 176.094 0.049 0.000 1.187 74 V CA -0.429 61.893 62.300 0.037 0.000 0.999 74 V CB 1.427 33.253 31.823 0.005 0.000 1.049 74 V HN 0.765 nan 8.190 nan 0.000 0.431 75 T N -0.804 113.787 114.554 0.063 0.000 2.899 75 T HA 0.582 4.931 4.350 -0.001 0.000 0.284 75 T C -0.389 174.400 174.700 0.150 0.000 1.004 75 T CA -0.236 61.921 62.100 0.094 0.000 1.043 75 T CB 1.022 69.942 68.868 0.088 0.000 1.013 75 T HN 1.120 nan 8.240 nan 0.000 0.518 76 H N 0.620 119.715 119.070 0.043 0.000 3.092 76 H HA 0.361 4.916 4.556 -0.001 0.000 0.308 76 H C 0.295 175.657 175.328 0.057 0.000 1.047 76 H CA -0.702 55.376 56.048 0.051 0.000 1.466 76 H CB 0.873 30.657 29.762 0.038 0.000 1.597 76 H HN 0.913 nan 8.280 nan 0.000 0.512 77 T N 1.087 115.774 114.554 0.221 0.000 3.044 77 T HA 0.535 4.884 4.350 -0.001 0.000 0.260 77 T C 0.342 175.084 174.700 0.071 0.000 1.019 77 T CA 0.048 62.211 62.100 0.105 0.000 0.921 77 T CB 0.688 69.617 68.868 0.102 0.000 1.053 77 T HN 0.436 nan 8.240 nan 0.000 0.533 78 A N 0.600 123.467 122.820 0.079 0.000 2.566 78 A HA 0.850 5.169 4.320 -0.001 0.000 0.297 78 A C -0.754 176.856 177.584 0.043 0.000 1.059 78 A CA -0.707 51.366 52.037 0.061 0.000 0.691 78 A CB 1.012 20.069 19.000 0.095 0.000 1.282 78 A HN 0.653 nan 8.150 nan 0.000 0.401 79 A N 0.939 123.773 122.820 0.023 0.000 2.310 79 A HA 0.783 5.102 4.320 -0.001 0.000 0.299 79 A C 0.051 177.689 177.584 0.091 0.000 1.147 79 A CA -0.254 51.806 52.037 0.038 0.000 0.818 79 A CB 0.428 19.438 19.000 0.015 0.000 1.096 79 A HN 0.908 nan 8.150 nan 0.000 0.495 80 T N 5.042 119.683 114.554 0.144 0.000 2.815 80 T HA 0.571 4.920 4.350 -0.001 0.000 0.289 80 T C -2.769 171.982 174.700 0.084 0.000 1.000 80 T CA -0.880 61.286 62.100 0.110 0.000 0.958 80 T CB 1.383 70.328 68.868 0.129 0.000 0.944 80 T HN 0.545 nan 8.240 nan 0.000 0.442 81 P HA 0.389 nan 4.420 nan 0.000 0.281 81 P C -2.810 174.469 177.300 -0.035 0.000 1.249 81 P CA -2.211 60.901 63.100 0.020 0.000 0.810 81 P CB -0.261 31.447 31.700 0.013 0.000 1.008 82 P HA 0.005 nan 4.420 nan 0.000 0.263 82 P C 1.090 178.320 177.300 -0.117 0.000 1.168 82 P CA 1.647 64.683 63.100 -0.106 0.000 0.759 82 P CB -0.234 31.422 31.700 -0.073 0.000 0.782 83 G N 1.452 110.148 108.800 -0.174 0.000 2.259 83 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 83 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 83 G C -0.026 174.779 174.900 -0.159 0.000 1.001 83 G CA -0.461 44.547 45.100 -0.153 0.000 0.627 83 G HN 0.467 nan 8.290 nan 0.000 0.501 84 L N 1.716 122.842 121.223 -0.161 0.000 2.439 84 L HA 0.512 4.851 4.340 -0.001 0.000 0.261 84 L C 0.461 177.205 176.870 -0.210 0.000 1.153 84 L CA -0.195 54.559 54.840 -0.144 0.000 0.808 84 L CB 1.201 43.198 42.059 -0.103 0.000 1.126 84 L HN 0.118 nan 8.230 nan 0.000 0.460 85 T N 1.811 116.259 114.554 -0.177 0.000 2.738 85 T HA 0.278 4.627 4.350 -0.001 0.000 0.298 85 T C -0.034 174.538 174.700 -0.213 0.000 0.962 85 T CA -0.405 61.567 62.100 -0.212 0.000 0.972 85 T CB 1.037 69.805 68.868 -0.166 0.000 0.928 85 T HN 0.162 nan 8.240 nan 0.000 0.474 86 V N 4.615 124.380 119.914 -0.250 0.000 2.530 86 V HA 0.266 4.385 4.120 -0.001 0.000 0.282 86 V C 0.681 176.626 176.094 -0.248 0.000 1.048 86 V CA -0.238 61.926 62.300 -0.227 0.000 0.997 86 V CB 1.235 32.942 31.823 -0.194 0.000 0.987 86 V HN 0.910 nan 8.190 nan 0.000 0.477 87 T N 5.037 119.359 114.554 -0.387 0.000 2.758 87 T HA 0.489 4.838 4.350 -0.001 0.000 0.285 87 T C -0.364 174.182 174.700 -0.257 0.000 0.981 87 T CA -0.299 61.578 62.100 -0.373 0.000 0.965 87 T CB 1.376 69.929 68.868 -0.525 0.000 0.927 87 T HN 0.331 nan 8.240 nan 0.000 0.448 88 V N 4.380 124.214 119.914 -0.133 0.000 2.384 88 V HA 0.424 4.543 4.120 -0.001 0.000 0.287 88 V C 0.260 176.315 176.094 -0.066 0.000 1.020 88 V CA -0.606 61.666 62.300 -0.046 0.000 0.850 88 V CB 1.756 33.609 31.823 0.049 0.000 0.987 88 V HN 0.963 nan 8.190 nan 0.000 0.436 89 T N 4.534 119.071 114.554 -0.029 0.000 2.795 89 T HA 0.732 5.082 4.350 -0.001 0.000 0.282 89 T C -0.056 174.669 174.700 0.041 0.000 0.980 89 T CA -0.341 61.750 62.100 -0.014 0.000 1.012 89 T CB 1.591 70.474 68.868 0.024 0.000 0.936 89 T HN 0.853 nan 8.240 nan 0.000 0.457 90 A N 2.863 125.729 122.820 0.076 0.000 2.330 90 A HA 0.693 5.012 4.320 -0.001 0.000 0.313 90 A C -0.401 177.382 177.584 0.332 0.000 1.124 90 A CA -0.687 51.453 52.037 0.171 0.000 0.774 90 A CB 1.048 20.064 19.000 0.028 0.000 1.198 90 A HN 0.748 nan 8.150 nan 0.000 0.465 91 E N 2.282 122.725 120.200 0.404 0.000 2.224 91 E HA 0.337 4.686 4.350 -0.001 0.000 0.265 91 E C -1.580 175.184 176.600 0.273 0.000 0.878 91 E CA -0.829 55.755 56.400 0.307 0.000 0.759 91 E CB 1.712 31.511 29.700 0.164 0.000 1.164 91 E HN 0.636 nan 8.360 nan 0.000 0.414 92 L N 4.924 126.168 121.223 0.035 0.000 2.418 92 L HA 0.140 4.480 4.340 -0.001 0.000 0.274 92 L C 1.078 177.779 176.870 -0.282 0.000 1.135 92 L CA 0.774 55.327 54.840 -0.478 0.000 0.870 92 L CB 0.294 41.981 42.059 -0.620 0.000 1.154 92 L HN 0.572 nan 8.230 nan 0.000 0.462 93 R N 2.103 122.423 120.500 -0.301 0.000 2.156 93 R HA 0.224 4.563 4.340 -0.001 0.000 0.207 93 R C -0.033 176.148 176.300 -0.198 0.000 1.040 93 R CA 0.813 56.805 56.100 -0.179 0.000 1.013 93 R CB 0.127 30.359 30.300 -0.112 0.000 0.931 93 R HN 0.807 nan 8.270 nan 0.000 0.465 94 S N -1.307 114.226 115.700 -0.279 0.000 2.597 94 S HA 0.392 4.861 4.470 -0.001 0.000 0.274 94 S C -1.235 173.209 174.600 -0.259 0.000 1.132 94 S CA -1.095 56.972 58.200 -0.222 0.000 0.835 94 S CB 1.911 65.022 63.200 -0.149 0.000 1.092 94 S HN -0.149 nan 8.310 nan 0.000 0.457 95 V N 1.227 121.025 119.914 -0.193 0.000 2.524 95 V HA 0.644 4.763 4.120 -0.001 0.000 0.297 95 V C -1.122 174.907 176.094 -0.110 0.000 1.035 95 V CA -0.428 61.771 62.300 -0.168 0.000 0.867 95 V CB 1.417 33.135 31.823 -0.175 0.000 1.004 95 V HN 0.936 nan 8.190 nan 0.000 0.426 96 E N 3.202 123.348 120.200 -0.089 0.000 2.207 96 E HA 0.625 4.974 4.350 -0.001 0.000 0.250 96 E C 0.773 177.346 176.600 -0.044 0.000 0.890 96 E CA 0.670 57.034 56.400 -0.059 0.000 0.749 96 E CB 1.498 31.167 29.700 -0.051 0.000 1.193 96 E HN 0.956 nan 8.360 nan 0.000 0.423 97 G N 3.160 111.938 108.800 -0.036 0.000 2.665 97 G HA2 -0.453 3.506 3.960 -0.001 0.000 0.326 97 G HA3 -0.453 3.506 3.960 -0.001 0.000 0.326 97 G C 0.958 175.846 174.900 -0.021 0.000 1.231 97 G CA 0.675 45.763 45.100 -0.021 0.000 0.992 97 G HN 0.569 nan 8.290 nan 0.000 0.549 98 R N 0.725 121.220 120.500 -0.008 0.000 2.310 98 R HA 0.196 4.535 4.340 -0.001 0.000 0.202 98 R C 0.784 177.075 176.300 -0.016 0.000 0.933 98 R CA 0.007 56.106 56.100 -0.001 0.000 1.054 98 R CB 0.107 30.422 30.300 0.025 0.000 0.985 98 R HN 0.192 nan 8.270 nan 0.000 0.489 99 R N 0.833 121.314 120.500 -0.032 0.000 2.393 99 R HA 0.332 4.671 4.340 -0.001 0.000 0.310 99 R C -1.125 175.124 176.300 -0.084 0.000 0.968 99 R CA -0.841 55.232 56.100 -0.045 0.000 0.867 99 R CB 1.634 31.911 30.300 -0.039 0.000 1.124 99 R HN -0.094 nan 8.270 nan 0.000 0.450 100 L N 1.260 122.429 121.223 -0.089 0.000 2.365 100 L HA 0.414 4.754 4.340 -0.001 0.000 0.273 100 L C -0.133 176.586 176.870 -0.251 0.000 1.000 100 L CA -0.164 54.547 54.840 -0.214 0.000 0.819 100 L CB 2.133 44.098 42.059 -0.157 0.000 1.284 100 L HN 0.516 nan 8.230 nan 0.000 0.418 101 S N 0.993 116.451 115.700 -0.404 0.000 2.532 101 S HA 0.750 5.219 4.470 -0.001 0.000 0.301 101 S C -1.511 172.796 174.600 -0.488 0.000 1.083 101 S CA -0.618 57.426 58.200 -0.260 0.000 1.025 101 S CB 1.152 64.269 63.200 -0.139 0.000 1.056 101 S HN 0.413 nan 8.310 nan 0.000 0.494 102 W N 0.950 122.248 121.300 -0.004 0.000 3.032 102 W HA 0.562 5.221 4.660 -0.001 0.000 0.335 102 W C -0.019 176.530 176.519 0.050 0.000 1.154 102 W CA -0.863 56.502 57.345 0.033 0.000 1.204 102 W CB 1.128 30.634 29.460 0.078 0.000 1.416 102 W HN 0.428 nan 8.180 nan 0.000 0.521 103 R N 2.156 122.818 120.500 0.270 0.000 2.349 103 R HA 0.648 4.987 4.340 -0.001 0.000 0.299 103 R C -0.864 175.569 176.300 0.221 0.000 1.027 103 R CA -0.449 55.769 56.100 0.198 0.000 0.958 103 R CB 0.959 31.334 30.300 0.126 0.000 1.047 103 R HN 0.496 nan 8.270 nan 0.000 0.468 104 V N -0.127 119.883 119.914 0.161 0.000 2.735 104 V HA 0.720 4.840 4.120 -0.001 0.000 0.310 104 V C -0.605 175.535 176.094 0.077 0.000 1.061 104 V CA -0.670 61.697 62.300 0.111 0.000 0.913 104 V CB 1.973 33.841 31.823 0.076 0.000 1.005 104 V HN 0.697 nan 8.190 nan 0.000 0.428 105 S N 1.650 117.387 115.700 0.063 0.000 2.564 105 S HA 0.957 5.426 4.470 -0.001 0.000 0.274 105 S C -0.559 174.071 174.600 0.050 0.000 1.124 105 S CA -0.001 58.237 58.200 0.063 0.000 0.869 105 S CB 1.867 65.115 63.200 0.079 0.000 1.105 105 S HN 1.790 nan 8.310 nan 0.000 0.472 106 A N 2.757 125.615 122.820 0.063 0.000 2.486 106 A HA 0.833 5.153 4.320 -0.001 0.000 0.300 106 A C -1.143 176.500 177.584 0.099 0.000 1.048 106 A CA -0.677 51.383 52.037 0.038 0.000 0.696 106 A CB 1.177 20.205 19.000 0.047 0.000 1.278 106 A HN 0.966 nan 8.150 nan 0.000 0.405 107 H N 0.325 119.415 119.070 0.035 0.000 2.980 107 H HA 0.553 5.108 4.556 -0.001 0.000 0.367 107 H C -1.567 173.770 175.328 0.015 0.000 1.206 107 H CA -0.315 55.752 56.048 0.032 0.000 1.126 107 H CB 2.113 31.886 29.762 0.018 0.000 1.838 107 H HN 0.533 nan 8.280 nan 0.000 0.552 108 D N 0.420 120.909 120.400 0.148 0.000 2.427 108 D HA 0.191 4.830 4.640 -0.001 0.000 0.224 108 D C 1.472 177.832 176.300 0.099 0.000 1.157 108 D CA 0.185 54.208 54.000 0.039 0.000 0.828 108 D CB 0.044 40.860 40.800 0.028 0.000 0.974 108 D HN 1.026 nan 8.370 nan 0.000 0.498 109 G N -0.618 108.393 108.800 0.351 0.000 2.347 109 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.247 109 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.247 109 G C 0.955 175.914 174.900 0.098 0.000 1.037 109 G CA 0.486 45.715 45.100 0.215 0.000 0.622 109 G HN 0.386 nan 8.290 nan 0.000 0.521 110 V N 0.002 119.967 119.914 0.085 0.000 3.013 110 V HA 0.313 4.432 4.120 -0.001 0.000 0.238 110 V C 0.531 176.648 176.094 0.038 0.000 1.161 110 V CA 1.401 63.724 62.300 0.039 0.000 1.170 110 V CB 0.475 32.315 31.823 0.028 0.000 0.917 110 V HN 0.370 nan 8.190 nan 0.000 0.478 111 D N 0.149 120.592 120.400 0.073 0.000 2.527 111 D HA 0.380 5.020 4.640 -0.001 0.000 0.233 111 D C -0.658 175.715 176.300 0.122 0.000 1.063 111 D CA -0.443 53.601 54.000 0.072 0.000 0.880 111 D CB 2.404 43.248 40.800 0.073 0.000 1.457 111 D HN 0.235 nan 8.370 nan 0.000 0.475 112 E N 0.889 121.148 120.200 0.098 0.000 2.366 112 E HA 0.103 4.452 4.350 -0.001 0.000 0.266 112 E C 0.748 177.435 176.600 0.145 0.000 1.015 112 E CA 0.054 56.535 56.400 0.135 0.000 0.906 112 E CB 0.359 30.110 29.700 0.084 0.000 0.979 112 E HN 0.546 nan 8.360 nan 0.000 0.443 113 I N 1.455 122.128 120.570 0.172 0.000 4.070 113 I HA 0.544 4.713 4.170 -0.001 0.000 0.328 113 I C 0.704 176.961 176.117 0.232 0.000 1.298 113 I CA -0.017 61.414 61.300 0.219 0.000 1.173 113 I CB 0.598 38.758 38.000 0.266 0.000 1.051 113 I HN 0.477 nan 8.210 nan 0.000 0.409 114 G N 0.764 109.649 108.800 0.141 0.000 2.404 114 G HA2 0.467 4.427 3.960 -0.001 0.000 0.298 114 G HA3 0.467 4.427 3.960 -0.001 0.000 0.298 114 G C -1.235 173.704 174.900 0.066 0.000 1.577 114 G CA 0.092 45.249 45.100 0.095 0.000 0.847 114 G HN 0.511 nan 8.290 nan 0.000 0.598 115 S N -0.749 114.987 115.700 0.059 0.000 2.615 115 S HA 1.034 5.503 4.470 -0.001 0.000 0.268 115 S C 0.131 174.765 174.600 0.056 0.000 1.146 115 S CA 0.428 58.662 58.200 0.057 0.000 0.818 115 S CB 1.535 64.775 63.200 0.065 0.000 1.111 115 S HN 2.831 nan 8.310 nan 0.000 0.465 116 G N 0.379 109.217 108.800 0.065 0.000 2.439 116 G HA2 0.493 4.452 3.960 -0.001 0.000 0.186 116 G HA3 0.493 4.452 3.960 -0.001 0.000 0.186 116 G C -0.587 174.370 174.900 0.095 0.000 1.260 116 G CA 0.459 45.600 45.100 0.070 0.000 1.020 116 G HN 2.102 nan 8.290 nan 0.000 0.470 117 T N -2.690 111.930 114.554 0.110 0.000 2.896 117 T HA 0.774 5.123 4.350 -0.001 0.000 0.297 117 T C -1.082 173.753 174.700 0.225 0.000 1.108 117 T CA -0.326 61.868 62.100 0.157 0.000 1.004 117 T CB 2.304 71.241 68.868 0.114 0.000 1.159 117 T HN 1.242 nan 8.240 nan 0.000 0.499 118 H N 0.326 119.484 119.070 0.147 0.000 2.954 118 H HA 0.495 5.050 4.556 -0.001 0.000 0.361 118 H C -1.596 173.867 175.328 0.225 0.000 1.122 118 H CA -0.602 55.532 56.048 0.143 0.000 1.217 118 H CB 2.038 31.864 29.762 0.107 0.000 1.776 118 H HN 0.714 nan 8.280 nan 0.000 0.533 119 E N 3.423 123.540 120.200 -0.139 0.000 2.199 119 E HA 0.409 4.758 4.350 -0.001 0.000 0.269 119 E C -0.685 175.718 176.600 -0.328 0.000 0.899 119 E CA -0.716 55.600 56.400 -0.140 0.000 0.772 119 E CB 2.205 31.883 29.700 -0.038 0.000 1.155 119 E HN 0.428 nan 8.360 nan 0.000 0.408 120 R N 1.130 121.532 120.500 -0.163 0.000 2.854 120 R HA 0.848 5.188 4.340 -0.001 0.000 0.271 120 R C -1.101 175.170 176.300 -0.049 0.000 0.996 120 R CA -1.286 54.741 56.100 -0.121 0.000 0.961 120 R CB 2.021 32.300 30.300 -0.034 0.000 1.182 120 R HN 0.481 nan 8.270 nan 0.000 0.479 121 A N 1.747 124.530 122.820 -0.063 0.000 2.319 121 A HA 0.403 4.722 4.320 -0.001 0.000 0.310 121 A C -0.311 177.225 177.584 -0.080 0.000 1.152 121 A CA -0.660 51.342 52.037 -0.057 0.000 0.783 121 A CB 1.246 20.212 19.000 -0.057 0.000 1.184 121 A HN 0.424 nan 8.150 nan 0.000 0.474 122 V N 3.907 123.795 119.914 -0.044 0.000 2.585 122 V HA 0.209 4.328 4.120 -0.001 0.000 0.296 122 V C 0.250 176.288 176.094 -0.093 0.000 1.035 122 V CA 0.733 63.004 62.300 -0.049 0.000 1.084 122 V CB 0.209 32.031 31.823 -0.003 0.000 0.953 122 V HN 0.709 nan 8.190 nan 0.000 0.483 123 I N 2.822 123.279 120.570 -0.187 0.000 2.545 123 I HA 0.507 4.676 4.170 -0.001 0.000 0.292 123 I C 0.550 176.541 176.117 -0.209 0.000 1.040 123 I CA -0.947 60.116 61.300 -0.396 0.000 1.068 123 I CB 1.796 39.337 38.000 -0.765 0.000 1.251 123 I HN 0.799 nan 8.210 nan 0.000 0.424 124 H N 5.712 124.798 119.070 0.027 0.000 4.854 124 H HA -0.046 4.509 4.556 -0.001 0.000 0.158 124 H C 0.539 175.929 175.328 0.103 0.000 0.697 124 H CA 0.154 56.240 56.048 0.063 0.000 1.332 124 H CB -0.375 29.436 29.762 0.083 0.000 1.529 124 H HN 0.765 nan 8.280 nan 0.000 0.903 125 L N 1.007 122.281 121.223 0.086 0.000 1.990 125 L HA -0.239 4.100 4.340 -0.001 0.000 0.213 125 L C 2.598 179.571 176.870 0.171 0.000 1.072 125 L CA 1.917 56.815 54.840 0.096 0.000 0.755 125 L CB -0.255 41.835 42.059 0.052 0.000 0.889 125 L HN 0.537 nan 8.230 nan 0.000 0.432 126 E N -0.442 119.841 120.200 0.138 0.000 2.072 126 E HA -0.239 4.110 4.350 -0.001 0.000 0.190 126 E C 2.151 178.830 176.600 0.131 0.000 0.982 126 E CA 0.829 57.296 56.400 0.112 0.000 0.803 126 E CB 0.086 29.830 29.700 0.075 0.000 0.755 126 E HN 0.290 nan 8.360 nan 0.000 0.453 127 K N 0.479 120.988 120.400 0.181 0.000 2.020 127 K HA -0.231 4.089 4.320 -0.001 0.000 0.212 127 K C 2.012 178.780 176.600 0.279 0.000 1.050 127 K CA 1.567 57.971 56.287 0.196 0.000 0.929 127 K CB -0.296 32.316 32.500 0.188 0.000 0.714 127 K HN 0.030 nan 8.250 nan 0.000 0.443 128 F N 2.385 122.520 119.950 0.308 0.000 2.069 128 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 128 F C 1.869 177.713 175.800 0.073 0.000 1.113 128 F CA 1.887 59.990 58.000 0.171 0.000 1.214 128 F CB -0.466 38.506 39.000 -0.046 0.000 0.978 128 F HN 0.178 nan 8.300 nan 0.000 0.474 129 N N 0.786 119.495 118.700 0.015 0.000 2.149 129 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 129 N C 1.989 177.422 175.510 -0.128 0.000 1.019 129 N CA 1.489 54.485 53.050 -0.090 0.000 0.857 129 N CB -0.896 37.610 38.487 0.032 0.000 0.997 129 N HN 0.446 nan 8.380 nan 0.000 0.426 130 A N 1.510 124.292 122.820 -0.063 0.000 1.972 130 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 130 A C 2.084 179.605 177.584 -0.104 0.000 1.169 130 A CA 1.275 53.276 52.037 -0.060 0.000 0.635 130 A CB -0.125 18.864 19.000 -0.018 0.000 0.810 130 A HN 0.088 nan 8.150 nan 0.000 0.446 131 K N -0.256 120.048 120.400 -0.160 0.000 2.103 131 K HA 0.023 4.342 4.320 -0.001 0.000 0.204 131 K C 1.880 178.335 176.600 -0.242 0.000 1.052 131 K CA 1.145 57.325 56.287 -0.177 0.000 0.945 131 K CB -1.125 31.285 32.500 -0.150 0.000 0.722 131 K HN 0.341 nan 8.250 nan 0.000 0.443 132 V N 1.690 121.369 119.914 -0.392 0.000 2.427 132 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 132 V C 2.854 178.851 176.094 -0.163 0.000 1.051 132 V CA 2.322 64.431 62.300 -0.318 0.000 1.048 132 V CB -0.891 30.697 31.823 -0.391 0.000 0.666 132 V HN 0.391 nan 8.190 nan 0.000 0.456 133 R N -0.361 120.058 120.500 -0.134 0.000 2.189 133 R HA -0.138 4.201 4.340 -0.001 0.000 0.223 133 R C 1.922 178.184 176.300 -0.063 0.000 1.092 133 R CA 1.544 57.597 56.100 -0.078 0.000 0.989 133 R CB -1.020 29.244 30.300 -0.060 0.000 0.876 133 R HN 0.704 nan 8.270 nan 0.000 0.457 134 Q N 0.270 120.027 119.800 -0.072 0.000 2.291 134 Q HA -0.114 4.225 4.340 -0.001 0.000 0.205 134 Q C 1.075 177.048 176.000 -0.043 0.000 0.970 134 Q CA 1.676 57.448 55.803 -0.052 0.000 0.876 134 Q CB 0.171 28.878 28.738 -0.051 0.000 0.935 134 Q HN 0.804 nan 8.270 nan 0.000 0.455 135 K N -0.935 119.435 120.400 -0.051 0.000 2.438 135 K HA 0.223 4.542 4.320 -0.001 0.000 0.205 135 K C -0.240 176.342 176.600 -0.030 0.000 1.033 135 K CA -0.138 56.128 56.287 -0.036 0.000 1.089 135 K CB 0.855 33.336 32.500 -0.032 0.000 0.857 135 K HN -0.213 nan 8.250 nan 0.000 0.522 136 T N 3.236 117.770 114.554 -0.033 0.000 2.832 136 T HA 0.261 4.611 4.350 -0.001 0.000 0.296 136 T C -1.784 172.906 174.700 -0.017 0.000 0.968 136 T CA -1.061 61.025 62.100 -0.024 0.000 1.107 136 T CB 0.750 69.602 68.868 -0.027 0.000 0.916 136 T HN 0.096 nan 8.240 nan 0.000 0.517 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 137 P CB 0.000 31.697 31.700 -0.005 0.000 0.726