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 3f56_1_C DATA FIRST_RESID 49 DATA SEQUENCE SQVEQIELRT YVFLDSLQPQ LAAYXGTVSR GFLPIPGDSC LWXEVSPGXA DATA SEQUENCE VHRVTDIALK ASNVRLGQXI VERAFGSLAL YHKDQSTVLH SGDVVLDAIG DATA SEQUENCE SEVRKRTKPS TSWTEVICAI TPDHAVLINR QNRSGSXIQS GXSXFILETE DATA SEQUENCE PAGYVLKAAN EAEKSANITI IDVKAVGAFG RLTLAGKEGD VEEAAAAAIR DATA SEQUENCE AIDQISNY 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.605 174.600 0.008 0.000 1.055 49 S CA 0.000 58.205 58.200 0.008 0.000 1.107 49 S CB 0.000 63.207 63.200 0.012 0.000 0.593 50 Q N 0.539 120.344 119.800 0.009 0.000 2.312 50 Q HA 0.687 5.028 4.340 0.000 0.000 0.263 50 Q C 1.174 177.179 176.000 0.010 0.000 0.995 50 Q CA -0.458 55.350 55.803 0.008 0.000 0.853 50 Q CB 0.704 29.446 28.738 0.007 0.000 1.300 50 Q HN 1.692 nan 8.270 nan 0.000 0.448 51 V N -1.780 118.139 119.914 0.008 0.000 2.944 51 V HA -0.099 4.021 4.120 0.000 0.000 0.265 51 V C 1.873 177.972 176.094 0.009 0.000 1.125 51 V CA 2.695 65.000 62.300 0.008 0.000 1.145 51 V CB -1.531 30.295 31.823 0.005 0.000 0.725 51 V HN 1.010 nan 8.190 nan 0.000 0.510 52 E N -0.014 120.191 120.200 0.009 0.000 2.274 52 E HA -0.174 4.177 4.350 0.000 0.000 0.194 52 E C 1.984 178.592 176.600 0.013 0.000 0.996 52 E CA 1.185 57.591 56.400 0.010 0.000 0.840 52 E CB -0.654 29.051 29.700 0.008 0.000 0.772 52 E HN 0.837 nan 8.360 nan 0.000 0.491 53 Q N -0.801 119.008 119.800 0.015 0.000 2.378 53 Q HA 0.214 4.554 4.340 0.000 0.000 0.205 53 Q C 0.468 176.482 176.000 0.024 0.000 0.954 53 Q CA 0.034 55.849 55.803 0.020 0.000 0.901 53 Q CB 0.105 28.855 28.738 0.020 0.000 0.981 53 Q HN 0.532 nan 8.270 nan 0.000 0.483 54 I N 1.862 122.444 120.570 0.020 0.000 2.471 54 I HA -0.003 4.167 4.170 0.000 0.000 0.286 54 I C 0.282 176.410 176.117 0.018 0.000 1.079 54 I CA -0.009 61.303 61.300 0.020 0.000 1.398 54 I CB 0.641 38.650 38.000 0.014 0.000 1.403 54 I HN 0.090 nan 8.210 nan 0.000 0.530 55 E N 6.655 126.867 120.200 0.020 0.000 2.174 55 E HA 0.229 4.579 4.350 0.000 0.000 0.282 55 E C -1.006 175.592 176.600 -0.003 0.000 0.992 55 E CA -0.955 55.450 56.400 0.008 0.000 0.803 55 E CB 1.424 31.127 29.700 0.004 0.000 1.090 55 E HN 0.422 nan 8.360 nan 0.000 0.396 56 L N 6.388 127.614 121.223 0.006 0.000 2.375 56 L HA 0.239 4.579 4.340 0.000 0.000 0.276 56 L C 0.915 177.794 176.870 0.015 0.000 1.162 56 L CA 0.293 55.143 54.840 0.017 0.000 0.991 56 L CB -0.069 42.017 42.059 0.044 0.000 1.315 56 L HN 0.644 nan 8.230 nan 0.000 0.431 57 R N 1.112 121.588 120.500 -0.040 0.000 2.062 57 R HA 0.078 4.418 4.340 0.000 0.000 0.229 57 R C 0.008 176.309 176.300 0.001 0.000 1.128 57 R CA 1.171 57.229 56.100 -0.070 0.000 0.960 57 R CB -0.057 30.092 30.300 -0.253 0.000 0.855 57 R HN 0.530 nan 8.270 nan 0.000 0.432 58 T N -0.535 113.978 114.554 -0.069 0.000 2.886 58 T HA 0.351 4.701 4.350 0.000 0.000 0.292 58 T C -1.645 173.048 174.700 -0.012 0.000 1.012 58 T CA -0.532 61.431 62.100 -0.229 0.000 0.982 58 T CB 1.922 70.559 68.868 -0.384 0.000 1.018 58 T HN 0.137 nan 8.240 nan 0.000 0.451 59 Y N 2.674 122.925 120.300 -0.081 0.000 2.322 59 Y HA 0.660 5.210 4.550 0.000 0.000 0.324 59 Y C -1.546 174.390 175.900 0.060 0.000 1.027 59 Y CA -0.802 57.306 58.100 0.013 0.000 1.179 59 Y CB 1.092 39.570 38.460 0.031 0.000 1.136 59 Y HN 0.546 nan 8.280 nan 0.000 0.449 60 V N 8.366 128.278 119.914 -0.002 0.000 2.686 60 V HA 0.515 4.635 4.120 0.000 0.000 0.306 60 V C -1.959 174.179 176.094 0.073 0.000 1.065 60 V CA -0.736 61.644 62.300 0.132 0.000 0.894 60 V CB 1.709 33.569 31.823 0.061 0.000 1.004 60 V HN 0.648 nan 8.190 nan 0.000 0.424 61 F N 7.501 127.483 119.950 0.054 0.000 2.426 61 F HA 0.759 5.286 4.527 0.000 0.000 0.348 61 F C -1.128 174.717 175.800 0.076 0.000 1.124 61 F CA -0.787 57.240 58.000 0.046 0.000 1.008 61 F CB 1.549 40.628 39.000 0.132 0.000 1.139 61 F HN 0.368 nan 8.300 nan 0.000 0.452 62 L N 7.202 128.044 121.223 -0.636 0.000 2.276 62 L HA 0.253 4.593 4.340 0.000 0.000 0.286 62 L C 1.038 177.372 176.870 -0.892 0.000 1.024 62 L CA -0.343 54.188 54.840 -0.516 0.000 0.826 62 L CB 0.922 42.841 42.059 -0.232 0.000 1.211 62 L HN 0.701 nan 8.230 nan 0.000 0.422 63 D N 0.571 120.601 120.400 -0.617 0.000 2.104 63 D HA -0.120 4.520 4.640 0.000 0.000 0.194 63 D C 0.594 176.794 176.300 -0.167 0.000 0.994 63 D CA 0.879 54.685 54.000 -0.322 0.000 0.830 63 D CB 0.259 41.098 40.800 0.064 0.000 0.959 63 D HN 0.323 nan 8.370 nan 0.000 0.452 64 S N -0.603 115.026 115.700 -0.118 0.000 2.776 64 S HA 0.394 4.864 4.470 0.000 0.000 0.284 64 S C -0.724 173.836 174.600 -0.067 0.000 1.160 64 S CA -0.881 57.281 58.200 -0.064 0.000 1.051 64 S CB 0.240 63.428 63.200 -0.020 0.000 1.037 64 S HN 0.210 nan 8.310 nan 0.000 0.485 65 L N 4.993 126.174 121.223 -0.071 0.000 2.477 65 L HA 0.201 4.541 4.340 0.000 0.000 0.272 65 L C 0.776 177.616 176.870 -0.050 0.000 1.157 65 L CA -0.362 54.440 54.840 -0.063 0.000 0.889 65 L CB 0.469 42.478 42.059 -0.083 0.000 1.158 65 L HN 0.639 nan 8.230 nan 0.000 0.473 66 Q N 5.093 124.869 119.800 -0.039 0.000 2.492 66 Q HA 0.074 4.414 4.340 0.000 0.000 0.238 66 Q C -1.489 174.495 176.000 -0.026 0.000 1.045 66 Q CA -1.591 54.195 55.803 -0.029 0.000 0.934 66 Q CB 0.134 28.857 28.738 -0.026 0.000 1.276 66 Q HN 0.345 nan 8.270 nan 0.000 0.521 67 P HA -0.148 nan 4.420 nan 0.000 0.214 67 P C 1.107 178.406 177.300 -0.002 0.000 1.162 67 P CA 1.499 64.591 63.100 -0.015 0.000 0.879 67 P CB 0.260 31.953 31.700 -0.011 0.000 0.786 68 Q N -1.072 118.730 119.800 0.003 0.000 2.050 68 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 68 Q C 2.136 178.163 176.000 0.045 0.000 0.980 68 Q CA 1.122 56.939 55.803 0.022 0.000 0.840 68 Q CB -0.891 27.851 28.738 0.007 0.000 0.898 68 Q HN 0.111 nan 8.270 nan 0.000 0.424 69 L N 0.561 121.793 121.223 0.014 0.000 2.079 69 L HA -0.165 4.175 4.340 0.000 0.000 0.210 69 L C 2.131 179.042 176.870 0.067 0.000 1.081 69 L CA 2.036 56.893 54.840 0.028 0.000 0.752 69 L CB -0.717 41.332 42.059 -0.016 0.000 0.896 69 L HN 0.142 nan 8.230 nan 0.000 0.433 70 A N -0.920 121.907 122.820 0.012 0.000 1.898 70 A HA -0.051 4.269 4.320 0.000 0.000 0.216 70 A C 2.429 180.013 177.584 0.001 0.000 1.181 70 A CA 1.568 53.587 52.037 -0.030 0.000 0.620 70 A CB -1.012 17.943 19.000 -0.074 0.000 0.819 70 A HN 0.516 nan 8.150 nan 0.000 0.442 71 A N -1.452 121.385 122.820 0.029 0.000 1.930 71 A HA 0.086 4.406 4.320 0.000 0.000 0.217 71 A C 1.349 178.972 177.584 0.065 0.000 1.175 71 A CA 0.978 53.035 52.037 0.034 0.000 0.627 71 A CB -0.630 18.392 19.000 0.036 0.000 0.815 71 A HN 0.612 nan 8.150 nan 0.000 0.443 75 T N 1.209 115.710 114.554 -0.088 0.000 2.788 75 T HA -0.013 4.337 4.350 0.000 0.000 0.268 75 T C 2.217 176.821 174.700 -0.159 0.000 1.044 75 T CA 1.799 63.818 62.100 -0.136 0.000 1.139 75 T CB 0.047 68.792 68.868 -0.205 0.000 0.867 75 T HN 0.080 nan 8.240 nan 0.000 0.454 76 V N 0.598 120.388 119.914 -0.207 0.000 2.949 76 V HA 0.139 4.259 4.120 0.000 0.000 0.245 76 V C 1.184 177.251 176.094 -0.044 0.000 1.086 76 V CA 0.442 62.629 62.300 -0.188 0.000 1.097 76 V CB 0.294 31.905 31.823 -0.353 0.000 0.762 76 V HN 0.293 nan 8.190 nan 0.000 0.470 77 S N 0.152 115.862 115.700 0.016 0.000 2.655 77 S HA 0.325 4.796 4.470 0.000 0.000 0.265 77 S C 0.827 175.438 174.600 0.019 0.000 1.240 77 S CA -0.439 57.801 58.200 0.067 0.000 0.986 77 S CB 0.809 64.098 63.200 0.148 0.000 0.985 77 S HN 0.371 nan 8.310 nan 0.000 0.562 78 R N 0.011 120.514 120.500 0.005 0.000 2.397 78 R HA 0.272 4.612 4.340 0.000 0.000 0.241 78 R C 1.052 177.306 176.300 -0.078 0.000 0.914 78 R CA -0.054 56.024 56.100 -0.037 0.000 1.071 78 R CB 0.274 30.553 30.300 -0.036 0.000 1.116 78 R HN 0.611 nan 8.270 nan 0.000 0.524 79 G N 0.243 109.015 108.800 -0.046 0.000 2.940 79 G HA2 0.320 4.280 3.960 0.000 0.000 0.164 79 G HA3 0.320 4.280 3.960 0.000 0.000 0.164 79 G C -0.793 174.037 174.900 -0.117 0.000 1.326 79 G CA -0.723 44.324 45.100 -0.087 0.000 1.020 79 G HN -0.002 nan 8.290 nan 0.000 0.586 80 F N 1.186 121.188 119.950 0.087 0.000 2.445 80 F HA 0.328 4.855 4.527 0.000 0.000 0.359 80 F C 0.869 176.806 175.800 0.227 0.000 1.101 80 F CA -0.663 57.412 58.000 0.125 0.000 1.177 80 F CB 0.869 39.936 39.000 0.112 0.000 1.110 80 F HN 0.287 nan 8.300 nan 0.000 0.522 81 L N 4.554 125.932 121.223 0.259 0.000 2.483 81 L HA 0.430 4.770 4.340 0.000 0.000 0.276 81 L C -2.524 174.367 176.870 0.034 0.000 1.213 81 L CA -1.463 53.470 54.840 0.155 0.000 0.843 81 L CB -0.716 41.377 42.059 0.057 0.000 1.107 81 L HN 0.253 nan 8.230 nan 0.000 0.487 82 P HA 0.434 nan 4.420 nan 0.000 0.283 82 P C -0.916 176.222 177.300 -0.269 0.000 1.271 82 P CA -0.590 62.164 63.100 -0.577 0.000 0.841 82 P CB 1.243 32.180 31.700 -1.272 0.000 1.122 83 I N 1.694 122.136 120.570 -0.213 0.000 2.428 83 I HA 0.291 4.461 4.170 0.000 0.000 0.296 83 I C -2.155 173.886 176.117 -0.126 0.000 0.985 83 I CA -3.091 58.133 61.300 -0.127 0.000 1.260 83 I CB 0.294 38.240 38.000 -0.090 0.000 1.389 83 I HN 0.146 nan 8.210 nan 0.000 0.484 84 P HA 0.130 nan 4.420 nan 0.000 0.264 84 P C 0.835 178.099 177.300 -0.061 0.000 1.183 84 P CA 0.765 63.823 63.100 -0.070 0.000 0.763 84 P CB 0.501 32.174 31.700 -0.045 0.000 0.807 85 G N 1.691 110.457 108.800 -0.056 0.000 2.217 85 G HA2 -0.211 3.750 3.960 0.000 0.000 0.246 85 G HA3 -0.211 3.750 3.960 0.000 0.000 0.246 85 G C 0.111 174.989 174.900 -0.037 0.000 0.990 85 G CA -0.160 44.917 45.100 -0.038 0.000 0.627 85 G HN 0.507 nan 8.290 nan 0.000 0.522 86 D N 1.157 121.520 120.400 -0.063 0.000 2.419 86 D HA 0.465 5.106 4.640 0.000 0.000 0.236 86 D C 0.820 177.112 176.300 -0.014 0.000 1.165 86 D CA 0.653 54.629 54.000 -0.041 0.000 0.882 86 D CB 0.878 41.616 40.800 -0.104 0.000 1.201 86 D HN 0.203 nan 8.370 nan 0.000 0.443 87 S N 0.147 115.877 115.700 0.050 0.000 2.610 87 S HA 0.423 4.893 4.470 0.000 0.000 0.273 87 S C -0.236 174.422 174.600 0.096 0.000 1.274 87 S CA -0.676 57.525 58.200 0.001 0.000 1.023 87 S CB 1.075 64.343 63.200 0.112 0.000 0.962 87 S HN 0.562 nan 8.310 nan 0.000 0.523 88 C N 4.319 123.604 119.300 -0.024 0.000 2.481 88 C HA 0.711 5.171 4.460 0.000 0.000 0.324 88 C C -1.161 173.844 174.990 0.025 0.000 1.170 88 C CA -0.826 58.274 59.018 0.137 0.000 1.361 88 C CB 0.086 27.993 27.740 0.278 0.000 1.977 88 C HN 0.816 nan 8.230 nan 0.000 0.459 89 L N 7.536 128.807 121.223 0.080 0.000 2.287 89 L HA 0.696 5.036 4.340 0.000 0.000 0.287 89 L C -0.492 176.366 176.870 -0.019 0.000 1.022 89 L CA -0.028 54.826 54.840 0.024 0.000 0.814 89 L CB 0.885 42.941 42.059 -0.005 0.000 1.217 89 L HN 0.889 nan 8.230 nan 0.000 0.420 93 V N 0.183 120.058 119.914 -0.065 0.000 3.102 93 V HA 0.929 5.050 4.120 0.000 0.000 0.312 93 V C -0.904 175.223 176.094 0.054 0.000 1.135 93 V CA -0.461 61.822 62.300 -0.028 0.000 1.022 93 V CB 1.842 33.651 31.823 -0.023 0.000 1.056 93 V HN 0.532 nan 8.190 nan 0.000 0.436 94 S N 2.258 118.000 115.700 0.071 0.000 2.526 94 S HA 0.790 5.260 4.470 0.000 0.000 0.293 94 S C -2.874 171.780 174.600 0.091 0.000 1.092 94 S CA -1.477 56.823 58.200 0.166 0.000 0.980 94 S CB 2.187 65.519 63.200 0.220 0.000 1.048 94 S HN 0.955 nan 8.310 nan 0.000 0.483 95 P HA 0.246 nan 4.420 nan 0.000 0.274 95 P C 0.695 178.047 177.300 0.087 0.000 1.246 95 P CA -0.088 63.068 63.100 0.093 0.000 0.795 95 P CB -0.062 31.670 31.700 0.054 0.000 1.006 99 V N 1.036 120.912 119.914 -0.064 0.000 2.720 99 V HA -0.223 3.898 4.120 0.000 0.000 0.256 99 V C 2.187 178.176 176.094 -0.174 0.000 1.082 99 V CA 2.622 64.828 62.300 -0.157 0.000 1.101 99 V CB -0.930 30.748 31.823 -0.240 0.000 0.693 99 V HN 0.674 nan 8.190 nan 0.000 0.479 100 H N -0.274 118.772 119.070 -0.041 0.000 2.389 100 H HA -0.115 4.441 4.556 0.000 0.000 0.299 100 H C 2.457 177.765 175.328 -0.034 0.000 1.081 100 H CA 1.931 57.958 56.048 -0.037 0.000 1.345 100 H CB -0.027 29.720 29.762 -0.026 0.000 1.393 100 H HN 0.400 nan 8.280 nan 0.000 0.520 101 R N 0.910 121.462 120.500 0.086 0.000 2.066 101 R HA -0.085 4.255 4.340 0.000 0.000 0.232 101 R C 2.308 178.609 176.300 0.001 0.000 1.131 101 R CA 1.098 57.221 56.100 0.037 0.000 0.955 101 R CB -0.212 30.104 30.300 0.026 0.000 0.851 101 R HN 0.007 nan 8.270 nan 0.000 0.432 102 V N 0.733 120.634 119.914 -0.022 0.000 2.380 102 V HA -0.289 3.831 4.120 0.000 0.000 0.251 102 V C 2.206 178.264 176.094 -0.060 0.000 1.063 102 V CA 2.381 64.652 62.300 -0.048 0.000 1.055 102 V CB -0.579 31.199 31.823 -0.075 0.000 0.657 102 V HN 0.504 nan 8.190 nan 0.000 0.455 103 T N -0.762 113.754 114.554 -0.062 0.000 2.701 103 T HA -0.196 4.154 4.350 0.000 0.000 0.263 103 T C 1.729 176.412 174.700 -0.029 0.000 1.040 103 T CA 1.767 63.828 62.100 -0.064 0.000 1.147 103 T CB -0.367 68.459 68.868 -0.071 0.000 0.865 103 T HN 0.646 nan 8.240 nan 0.000 0.426 104 D N 0.769 121.168 120.400 -0.002 0.000 2.116 104 D HA -0.095 4.545 4.640 0.000 0.000 0.193 104 D C 1.982 178.276 176.300 -0.010 0.000 0.998 104 D CA 1.112 55.114 54.000 0.004 0.000 0.836 104 D CB -0.313 40.496 40.800 0.017 0.000 0.951 104 D HN 0.374 nan 8.370 nan 0.000 0.449 105 I N 0.384 120.943 120.570 -0.018 0.000 2.142 105 I HA -0.259 3.912 4.170 0.000 0.000 0.240 105 I C 2.545 178.637 176.117 -0.042 0.000 1.078 105 I CA 1.137 62.420 61.300 -0.029 0.000 1.343 105 I CB -0.443 37.538 38.000 -0.031 0.000 1.046 105 I HN 0.084 nan 8.210 nan 0.000 0.405 106 A N 0.809 123.599 122.820 -0.050 0.000 1.908 106 A HA -0.165 4.155 4.320 0.000 0.000 0.218 106 A C 2.279 179.837 177.584 -0.043 0.000 1.181 106 A CA 1.542 53.543 52.037 -0.059 0.000 0.627 106 A CB -0.833 18.125 19.000 -0.070 0.000 0.818 106 A HN 0.419 nan 8.150 nan 0.000 0.445 107 L N -1.533 119.671 121.223 -0.032 0.000 2.240 107 L HA -0.048 4.293 4.340 0.000 0.000 0.211 107 L C 2.244 179.106 176.870 -0.012 0.000 1.106 107 L CA 1.085 55.912 54.840 -0.021 0.000 0.793 107 L CB -0.202 41.848 42.059 -0.015 0.000 0.927 107 L HN 0.308 nan 8.230 nan 0.000 0.446 108 K N -0.205 120.189 120.400 -0.011 0.000 2.400 108 K HA 0.111 4.432 4.320 0.000 0.000 0.194 108 K C 1.860 178.462 176.600 0.003 0.000 1.033 108 K CA 0.604 56.889 56.287 -0.003 0.000 1.021 108 K CB 0.224 32.722 32.500 -0.003 0.000 0.808 108 K HN 0.190 nan 8.250 nan 0.000 0.505 109 A N 0.822 123.638 122.820 -0.008 0.000 2.147 109 A HA 0.072 4.392 4.320 0.000 0.000 0.211 109 A C 0.791 178.424 177.584 0.080 0.000 1.160 109 A CA 0.610 52.649 52.037 0.004 0.000 0.781 109 A CB 0.142 19.078 19.000 -0.106 0.000 0.842 109 A HN 0.256 nan 8.150 nan 0.000 0.475 110 S N -2.135 113.593 115.700 0.046 0.000 2.683 110 S HA 0.270 4.740 4.470 0.000 0.000 0.269 110 S C -0.708 173.896 174.600 0.007 0.000 1.165 110 S CA -0.558 57.671 58.200 0.049 0.000 0.840 110 S CB 0.105 63.349 63.200 0.074 0.000 1.169 110 S HN 0.025 nan 8.310 nan 0.000 0.490 111 N N 1.095 119.784 118.700 -0.018 0.000 2.314 111 N HA 0.163 4.903 4.740 0.000 0.000 0.200 111 N C 0.715 176.291 175.510 0.110 0.000 1.135 111 N CA 0.484 53.550 53.050 0.027 0.000 0.835 111 N CB 0.035 38.559 38.487 0.061 0.000 0.989 111 N HN 0.715 nan 8.380 nan 0.000 0.478 112 V N -0.450 119.505 119.914 0.068 0.000 3.061 112 V HA 0.072 4.192 4.120 0.000 0.000 0.306 112 V C 0.700 176.828 176.094 0.057 0.000 1.118 112 V CA -0.302 62.075 62.300 0.127 0.000 1.231 112 V CB 0.682 32.540 31.823 0.059 0.000 0.956 112 V HN 0.013 nan 8.190 nan 0.000 0.499 113 R N 2.314 122.846 120.500 0.053 0.000 2.598 113 R HA 0.592 4.932 4.340 0.000 0.000 0.279 113 R C -0.654 175.633 176.300 -0.021 0.000 0.984 113 R CA -1.236 54.824 56.100 -0.068 0.000 0.999 113 R CB 1.470 31.697 30.300 -0.122 0.000 1.114 113 R HN 0.783 nan 8.270 nan 0.000 0.493 114 L N 2.002 123.243 121.223 0.031 0.000 2.295 114 L HA 0.296 4.636 4.340 0.000 0.000 0.288 114 L C 1.143 178.076 176.870 0.105 0.000 1.079 114 L CA 0.485 55.350 54.840 0.041 0.000 0.830 114 L CB 0.865 42.976 42.059 0.087 0.000 1.200 114 L HN 0.863 nan 8.230 nan 0.000 0.438 115 G N 3.258 111.932 108.800 -0.211 0.000 2.453 115 G HA2 0.021 3.982 3.960 0.000 0.000 0.215 115 G HA3 0.021 3.982 3.960 0.000 0.000 0.215 115 G C 0.411 175.271 174.900 -0.067 0.000 1.147 115 G CA 0.457 45.428 45.100 -0.215 0.000 0.802 115 G HN 0.539 nan 8.290 nan 0.000 0.535 119 V N 6.818 126.698 119.914 -0.056 0.000 2.357 119 V HA 0.467 4.587 4.120 0.000 0.000 0.284 119 V C 0.222 176.311 176.094 -0.009 0.000 1.018 119 V CA -0.371 61.909 62.300 -0.034 0.000 0.841 119 V CB 1.260 33.067 31.823 -0.026 0.000 0.991 119 V HN 0.682 nan 8.190 nan 0.000 0.437 120 E N 4.149 124.349 120.200 0.000 0.000 2.961 120 E HA 0.315 4.665 4.350 0.000 0.000 0.254 120 E C 1.241 177.805 176.600 -0.060 0.000 1.192 120 E CA -0.716 55.682 56.400 -0.003 0.000 1.069 120 E CB 1.150 30.876 29.700 0.044 0.000 1.338 120 E HN 0.533 nan 8.360 nan 0.000 0.596 121 R N -0.232 120.216 120.500 -0.087 0.000 2.096 121 R HA -0.203 4.137 4.340 0.000 0.000 0.240 121 R C 1.559 177.722 176.300 -0.227 0.000 1.139 121 R CA 2.371 58.393 56.100 -0.130 0.000 0.952 121 R CB -0.235 29.992 30.300 -0.121 0.000 0.854 121 R HN 0.426 nan 8.270 nan 0.000 0.436 122 A N -1.187 121.370 122.820 -0.439 0.000 2.074 122 A HA 0.285 4.605 4.320 0.000 0.000 0.200 122 A C -0.061 177.179 177.584 -0.573 0.000 1.335 122 A CA -0.270 51.347 52.037 -0.701 0.000 0.922 122 A CB 0.540 18.743 19.000 -1.327 0.000 0.972 122 A HN 0.167 nan 8.150 nan 0.000 0.475 123 F N -0.495 119.451 119.950 -0.007 0.000 2.538 123 F HA 0.676 5.203 4.527 0.000 0.000 0.325 123 F C 0.634 176.415 175.800 -0.033 0.000 1.066 123 F CA -1.613 56.378 58.000 -0.015 0.000 0.946 123 F CB 1.378 40.375 39.000 -0.005 0.000 1.199 123 F HN 0.056 nan 8.300 nan 0.000 0.473 124 G N 0.346 109.234 108.800 0.146 0.000 2.470 124 G HA2 0.591 4.552 3.960 0.000 0.000 0.320 124 G HA3 0.591 4.552 3.960 0.000 0.000 0.320 124 G C -1.353 173.494 174.900 -0.088 0.000 1.245 124 G CA -0.566 44.529 45.100 -0.009 0.000 0.935 124 G HN 0.573 nan 8.290 nan 0.000 0.476 125 S N 0.082 115.672 115.700 -0.182 0.000 2.570 125 S HA 0.800 5.270 4.470 0.000 0.000 0.286 125 S C -0.576 173.663 174.600 -0.603 0.000 1.099 125 S CA -0.698 57.249 58.200 -0.422 0.000 0.913 125 S CB 1.764 64.754 63.200 -0.350 0.000 1.085 125 S HN 1.038 nan 8.310 nan 0.000 0.480 126 L N -0.843 119.850 121.223 -0.884 0.000 2.424 126 L HA 1.060 5.400 4.340 0.000 0.000 0.258 126 L C -1.186 175.149 176.870 -0.892 0.000 0.995 126 L CA -1.130 53.271 54.840 -0.732 0.000 0.821 126 L CB 1.731 43.531 42.059 -0.432 0.000 1.383 126 L HN 0.722 nan 8.230 nan 0.000 0.410 127 A N 3.162 125.629 122.820 -0.589 0.000 2.355 127 A HA 0.872 5.193 4.320 0.000 0.000 0.317 127 A C -1.048 176.268 177.584 -0.447 0.000 1.094 127 A CA -0.593 51.202 52.037 -0.405 0.000 0.764 127 A CB 1.457 20.330 19.000 -0.212 0.000 1.230 127 A HN 0.722 nan 8.150 nan 0.000 0.448 128 L N 2.066 123.088 121.223 -0.336 0.000 2.346 128 L HA 0.584 4.924 4.340 0.000 0.000 0.276 128 L C -1.358 175.430 176.870 -0.138 0.000 1.006 128 L CA -0.656 54.042 54.840 -0.237 0.000 0.817 128 L CB 1.490 43.492 42.059 -0.095 0.000 1.272 128 L HN 0.654 nan 8.230 nan 0.000 0.421 129 Y N 1.654 122.003 120.300 0.082 0.000 2.429 129 Y HA 0.654 5.204 4.550 0.000 0.000 0.342 129 Y C -0.093 175.892 175.900 0.141 0.000 1.004 129 Y CA -0.856 57.297 58.100 0.088 0.000 1.075 129 Y CB 1.473 39.972 38.460 0.065 0.000 1.214 129 Y HN 0.456 nan 8.280 nan 0.000 0.455 130 H N 1.448 120.642 119.070 0.206 0.000 3.094 130 H HA 0.201 4.757 4.556 0.000 0.000 0.346 130 H C -0.121 175.265 175.328 0.096 0.000 1.238 130 H CA -0.722 55.401 56.048 0.124 0.000 1.209 130 H CB 2.139 31.963 29.762 0.102 0.000 1.911 130 H HN 0.696 nan 8.280 nan 0.000 0.540 131 K N 1.019 121.356 120.400 -0.105 0.000 2.211 131 K HA 0.011 4.331 4.320 0.000 0.000 0.203 131 K C -0.341 176.376 176.600 0.196 0.000 1.050 131 K CA 0.971 57.275 56.287 0.028 0.000 0.945 131 K CB 0.318 32.779 32.500 -0.065 0.000 0.732 131 K HN 0.169 nan 8.250 nan 0.000 0.451 132 D N 1.906 122.581 120.400 0.458 0.000 2.313 132 D HA 0.011 4.651 4.640 0.000 0.000 0.239 132 D C 0.513 176.960 176.300 0.245 0.000 1.142 132 D CA -0.037 54.140 54.000 0.296 0.000 0.847 132 D CB 1.694 42.628 40.800 0.223 0.000 1.082 132 D HN 0.195 nan 8.370 nan 0.000 0.480 133 Q N 2.040 121.974 119.800 0.224 0.000 2.173 133 Q HA -0.256 4.084 4.340 0.000 0.000 0.208 133 Q C 1.660 177.790 176.000 0.217 0.000 0.989 133 Q CA 2.192 58.177 55.803 0.304 0.000 0.872 133 Q CB 0.209 29.121 28.738 0.290 0.000 0.909 133 Q HN 0.508 nan 8.270 nan 0.000 0.420 134 S N -1.779 113.990 115.700 0.114 0.000 2.414 134 S HA -0.067 4.403 4.470 0.000 0.000 0.227 134 S C 1.918 176.546 174.600 0.046 0.000 1.022 134 S CA 1.072 59.303 58.200 0.051 0.000 0.958 134 S CB -0.465 62.746 63.200 0.019 0.000 0.797 134 S HN 0.366 nan 8.310 nan 0.000 0.493 135 T N 2.650 117.203 114.554 -0.000 0.000 2.720 135 T HA -0.066 4.284 4.350 0.000 0.000 0.268 135 T C 1.867 176.585 174.700 0.029 0.000 1.037 135 T CA 1.641 63.693 62.100 -0.079 0.000 1.144 135 T CB -0.645 67.958 68.868 -0.442 0.000 0.864 135 T HN 0.300 nan 8.240 nan 0.000 0.444 136 V N 1.339 121.319 119.914 0.111 0.000 2.307 136 V HA -0.089 4.031 4.120 0.000 0.000 0.245 136 V C 2.489 178.662 176.094 0.133 0.000 1.045 136 V CA 1.443 63.849 62.300 0.177 0.000 1.024 136 V CB -0.680 31.353 31.823 0.350 0.000 0.651 136 V HN 0.425 nan 8.190 nan 0.000 0.449 137 L N -0.469 120.807 121.223 0.088 0.000 2.131 137 L HA -0.202 4.138 4.340 0.000 0.000 0.210 137 L C 2.588 179.484 176.870 0.044 0.000 1.092 137 L CA 1.804 56.633 54.840 -0.019 0.000 0.759 137 L CB -0.769 41.192 42.059 -0.163 0.000 0.903 137 L HN 0.462 nan 8.230 nan 0.000 0.435 138 H N -0.587 118.472 119.070 -0.018 0.000 2.389 138 H HA -0.115 4.441 4.556 0.000 0.000 0.299 138 H C 2.414 177.740 175.328 -0.005 0.000 1.081 138 H CA 1.707 57.745 56.048 -0.017 0.000 1.345 138 H CB 0.106 29.850 29.762 -0.030 0.000 1.393 138 H HN 0.086 nan 8.280 nan 0.000 0.520 139 S N -0.705 114.929 115.700 -0.110 0.000 2.382 139 S HA -0.103 4.367 4.470 0.000 0.000 0.228 139 S C 2.321 176.856 174.600 -0.108 0.000 1.027 139 S CA 0.915 59.026 58.200 -0.148 0.000 0.991 139 S CB -0.731 62.438 63.200 -0.053 0.000 0.823 139 S HN 0.748 nan 8.310 nan 0.000 0.469 140 G N 1.826 110.609 108.800 -0.028 0.000 2.459 140 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 140 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 140 G C 1.078 176.001 174.900 0.039 0.000 1.183 140 G CA 1.122 46.256 45.100 0.056 0.000 0.776 140 G HN 0.395 nan 8.290 nan 0.000 0.552 141 D N 0.324 120.716 120.400 -0.012 0.000 2.106 141 D HA -0.127 4.513 4.640 0.000 0.000 0.191 141 D C 2.792 179.045 176.300 -0.078 0.000 0.997 141 D CA 1.231 55.211 54.000 -0.034 0.000 0.834 141 D CB -0.666 40.119 40.800 -0.025 0.000 0.956 141 D HN 0.196 nan 8.370 nan 0.000 0.448 142 V N 0.788 120.592 119.914 -0.183 0.000 2.392 142 V HA -0.204 3.917 4.120 0.000 0.000 0.249 142 V C 2.656 178.699 176.094 -0.085 0.000 1.059 142 V CA 0.996 63.196 62.300 -0.166 0.000 1.051 142 V CB -0.461 31.201 31.823 -0.269 0.000 0.658 142 V HN 0.053 nan 8.190 nan 0.000 0.455 143 V N -0.284 119.590 119.914 -0.066 0.000 2.270 143 V HA -0.224 3.896 4.120 0.000 0.000 0.245 143 V C 2.304 178.394 176.094 -0.008 0.000 1.043 143 V CA 1.967 64.248 62.300 -0.030 0.000 1.014 143 V CB -0.452 31.359 31.823 -0.020 0.000 0.645 143 V HN 0.434 nan 8.190 nan 0.000 0.447 144 L N 0.087 121.316 121.223 0.010 0.000 2.042 144 L HA -0.226 4.115 4.340 0.000 0.000 0.210 144 L C 2.404 179.270 176.870 -0.007 0.000 1.076 144 L CA 2.111 56.956 54.840 0.010 0.000 0.749 144 L CB -0.726 41.336 42.059 0.006 0.000 0.893 144 L HN 0.416 nan 8.230 nan 0.000 0.432 145 D N 0.112 120.504 120.400 -0.015 0.000 2.117 145 D HA -0.177 4.463 4.640 0.000 0.000 0.197 145 D C 2.118 178.411 176.300 -0.012 0.000 0.987 145 D CA 1.379 55.370 54.000 -0.014 0.000 0.829 145 D CB 0.140 40.930 40.800 -0.017 0.000 0.961 145 D HN 0.251 nan 8.370 nan 0.000 0.460 146 A N 0.297 123.108 122.820 -0.015 0.000 2.015 146 A HA -0.016 4.304 4.320 0.000 0.000 0.219 146 A C 2.251 179.831 177.584 -0.007 0.000 1.163 146 A CA 1.279 53.309 52.037 -0.012 0.000 0.646 146 A CB -0.795 18.194 19.000 -0.017 0.000 0.806 146 A HN 0.554 nan 8.150 nan 0.000 0.448 147 I N -5.066 115.501 120.570 -0.004 0.000 3.956 147 I HA 0.495 4.665 4.170 0.000 0.000 0.333 147 I C 1.016 177.134 176.117 0.001 0.000 1.302 147 I CA 0.446 61.746 61.300 -0.000 0.000 1.122 147 I CB -0.047 37.955 38.000 0.002 0.000 1.013 147 I HN 0.294 nan 8.210 nan 0.000 0.405 148 G N 1.640 110.439 108.800 -0.002 0.000 2.225 148 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 148 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 148 G C -0.002 174.897 174.900 -0.003 0.000 1.060 148 G CA 0.451 45.550 45.100 -0.002 0.000 0.833 148 G HN 0.644 nan 8.290 nan 0.000 0.498 149 S N -0.730 114.967 115.700 -0.005 0.000 2.806 149 S HA 0.901 5.372 4.470 0.000 0.000 0.306 149 S C -0.506 174.081 174.600 -0.022 0.000 1.167 149 S CA 0.404 58.599 58.200 -0.009 0.000 0.847 149 S CB 1.737 64.937 63.200 -0.000 0.000 1.216 149 S HN 1.247 nan 8.310 nan 0.000 0.532 150 E N -0.489 119.687 120.200 -0.041 0.000 2.416 150 E HA 0.402 4.753 4.350 0.000 0.000 0.280 150 E C 0.058 176.570 176.600 -0.145 0.000 1.055 150 E CA -0.953 55.400 56.400 -0.079 0.000 0.825 150 E CB 0.571 30.242 29.700 -0.048 0.000 1.312 150 E HN 0.200 nan 8.360 nan 0.000 0.452 151 V N 0.407 120.162 119.914 -0.266 0.000 2.278 151 V HA -0.362 3.758 4.120 0.000 0.000 0.251 151 V C 2.913 178.891 176.094 -0.193 0.000 1.062 151 V CA 3.339 65.379 62.300 -0.433 0.000 1.038 151 V CB -1.457 30.051 31.823 -0.525 0.000 0.646 151 V HN 0.839 nan 8.190 nan 0.000 0.447 152 R N -0.131 120.339 120.500 -0.050 0.000 2.235 152 R HA -0.039 4.301 4.340 0.000 0.000 0.213 152 R C 2.026 178.332 176.300 0.010 0.000 1.059 152 R CA 1.343 57.464 56.100 0.035 0.000 0.997 152 R CB -0.897 29.460 30.300 0.096 0.000 0.884 152 R HN 0.608 nan 8.270 nan 0.000 0.462 153 K N 0.935 121.328 120.400 -0.013 0.000 2.525 153 K HA -0.004 4.316 4.320 0.000 0.000 0.192 153 K C 0.460 177.067 176.600 0.012 0.000 1.029 153 K CA -0.034 56.254 56.287 0.000 0.000 1.029 153 K CB 0.057 32.554 32.500 -0.004 0.000 0.814 153 K HN 0.592 nan 8.250 nan 0.000 0.503 154 R N 1.009 121.519 120.500 0.018 0.000 2.543 154 R HA 0.085 4.425 4.340 0.000 0.000 0.277 154 R C -0.663 175.687 176.300 0.083 0.000 1.074 154 R CA -0.164 55.979 56.100 0.072 0.000 1.076 154 R CB 0.100 30.479 30.300 0.132 0.000 0.993 154 R HN -0.257 nan 8.270 nan 0.000 0.459 155 T N 3.827 118.439 114.554 0.096 0.000 2.908 155 T HA 0.025 4.375 4.350 0.000 0.000 0.301 155 T C 0.066 174.812 174.700 0.077 0.000 1.019 155 T CA 0.082 62.225 62.100 0.072 0.000 1.152 155 T CB 0.314 69.214 68.868 0.053 0.000 0.966 155 T HN 0.412 nan 8.240 nan 0.000 0.540 156 K N 4.393 124.785 120.400 -0.013 0.000 2.218 156 K HA 0.290 4.610 4.320 0.000 0.000 0.276 156 K C -2.265 174.232 176.600 -0.171 0.000 1.022 156 K CA -1.783 54.429 56.287 -0.125 0.000 0.946 156 K CB 0.490 32.940 32.500 -0.085 0.000 1.000 156 K HN 0.389 nan 8.250 nan 0.000 0.468 157 P HA 0.013 nan 4.420 nan 0.000 0.280 157 P C -0.758 176.479 177.300 -0.105 0.000 1.244 157 P CA -0.278 62.662 63.100 -0.267 0.000 0.784 157 P CB 1.284 32.671 31.700 -0.523 0.000 0.913 158 S N 1.961 117.654 115.700 -0.012 0.000 2.489 158 S HA 0.387 4.858 4.470 0.000 0.000 0.291 158 S C -0.255 174.387 174.600 0.070 0.000 1.151 158 S CA -0.357 57.860 58.200 0.028 0.000 1.082 158 S CB 0.089 63.321 63.200 0.055 0.000 1.019 158 S HN 0.338 nan 8.310 nan 0.000 0.492 159 T N 3.890 118.482 114.554 0.063 0.000 2.762 159 T HA 0.231 4.581 4.350 0.000 0.000 0.303 159 T C 1.344 176.115 174.700 0.119 0.000 0.977 159 T CA -0.450 61.701 62.100 0.085 0.000 0.961 159 T CB 0.829 69.724 68.868 0.045 0.000 0.944 159 T HN 0.749 nan 8.240 nan 0.000 0.481 160 S N 2.340 118.153 115.700 0.188 0.000 2.470 160 S HA 0.109 4.579 4.470 0.000 0.000 0.225 160 S C 0.325 175.115 174.600 0.316 0.000 1.006 160 S CA -0.438 57.900 58.200 0.229 0.000 0.934 160 S CB 0.362 63.720 63.200 0.263 0.000 0.778 160 S HN 0.777 nan 8.310 nan 0.000 0.517 161 W N 0.300 121.602 121.300 0.002 0.000 3.573 161 W HA 0.491 5.152 4.660 0.000 0.000 0.306 161 W C -1.993 174.505 176.519 -0.035 0.000 1.227 161 W CA -0.413 56.916 57.345 -0.026 0.000 1.212 161 W CB 1.617 31.040 29.460 -0.063 0.000 1.331 161 W HN 0.009 nan 8.180 nan 0.000 0.524 162 T N 3.978 118.190 114.554 -0.569 0.000 3.012 162 T HA 0.434 4.784 4.350 0.000 0.000 0.330 162 T C -1.830 172.630 174.700 -0.400 0.000 1.321 162 T CA -0.125 61.776 62.100 -0.332 0.000 1.067 162 T CB 1.976 70.802 68.868 -0.069 0.000 1.235 162 T HN 0.547 nan 8.240 nan 0.000 0.479 163 E N 2.224 122.332 120.200 -0.153 0.000 2.380 163 E HA 0.556 4.907 4.350 0.000 0.000 0.281 163 E C -1.761 174.926 176.600 0.146 0.000 0.999 163 E CA -0.728 55.638 56.400 -0.057 0.000 0.800 163 E CB 2.132 31.816 29.700 -0.026 0.000 1.228 163 E HN 0.474 nan 8.360 nan 0.000 0.436 164 V N 4.004 124.004 119.914 0.144 0.000 2.513 164 V HA 0.538 4.658 4.120 0.000 0.000 0.299 164 V C -0.210 175.945 176.094 0.102 0.000 1.035 164 V CA -0.514 61.883 62.300 0.162 0.000 0.889 164 V CB 1.473 33.370 31.823 0.123 0.000 0.988 164 V HN 0.498 nan 8.190 nan 0.000 0.440 165 I N 3.502 124.130 120.570 0.096 0.000 2.447 165 I HA 0.416 4.586 4.170 0.000 0.000 0.287 165 I C -0.396 175.756 176.117 0.057 0.000 1.023 165 I CA -0.236 61.114 61.300 0.083 0.000 1.083 165 I CB 1.752 39.818 38.000 0.110 0.000 1.245 165 I HN 0.527 nan 8.210 nan 0.000 0.434 166 C N 4.660 123.990 119.300 0.049 0.000 2.398 166 C HA 0.656 5.116 4.460 0.000 0.000 0.364 166 C C 1.127 176.136 174.990 0.031 0.000 1.219 166 C CA -0.152 58.886 59.018 0.034 0.000 2.312 166 C CB 0.825 28.581 27.740 0.028 0.000 2.428 166 C HN 1.013 nan 8.230 nan 0.000 0.564 167 A N 2.756 125.588 122.820 0.020 0.000 2.667 167 A HA -0.138 4.182 4.320 0.000 0.000 0.298 167 A C 0.134 177.732 177.584 0.024 0.000 1.483 167 A CA -0.016 52.032 52.037 0.019 0.000 0.738 167 A CB -1.838 17.176 19.000 0.022 0.000 1.067 167 A HN 0.695 nan 8.150 nan 0.000 0.451 168 I N 1.783 122.356 120.570 0.004 0.000 2.845 168 I HA 0.036 4.206 4.170 0.000 0.000 0.296 168 I C 1.713 177.846 176.117 0.028 0.000 1.216 168 I CA 1.553 62.849 61.300 -0.007 0.000 1.438 168 I CB -0.248 37.681 38.000 -0.119 0.000 1.342 168 I HN 0.815 nan 8.210 nan 0.000 0.577 169 T N 4.929 119.534 114.554 0.085 0.000 2.868 169 T HA 0.237 4.587 4.350 0.000 0.000 0.292 169 T C -1.698 173.042 174.700 0.066 0.000 1.028 169 T CA -1.376 60.769 62.100 0.076 0.000 1.059 169 T CB 0.926 69.847 68.868 0.089 0.000 0.991 169 T HN 0.355 nan 8.240 nan 0.000 0.531 170 P HA -0.074 nan 4.420 nan 0.000 0.215 170 P C 0.952 178.282 177.300 0.051 0.000 1.157 170 P CA 1.093 64.215 63.100 0.036 0.000 0.874 170 P CB -0.045 31.671 31.700 0.026 0.000 0.790 171 D N -2.283 118.151 120.400 0.058 0.000 2.104 171 D HA -0.194 4.446 4.640 0.000 0.000 0.194 171 D C 1.942 178.305 176.300 0.105 0.000 0.994 171 D CA 1.199 55.234 54.000 0.058 0.000 0.830 171 D CB -0.972 39.849 40.800 0.036 0.000 0.959 171 D HN 0.372 nan 8.370 nan 0.000 0.452 172 H N -0.412 118.658 119.070 0.001 0.000 2.353 172 H HA -0.071 4.485 4.556 0.000 0.000 0.300 172 H C 1.951 177.280 175.328 0.002 0.000 1.090 172 H CA 1.138 57.186 56.048 0.000 0.000 1.327 172 H CB 0.194 29.958 29.762 0.003 0.000 1.383 172 H HN 0.137 nan 8.280 nan 0.000 0.508 173 A N 0.223 123.092 122.820 0.081 0.000 1.898 173 A HA -0.129 4.191 4.320 0.000 0.000 0.216 173 A C 2.538 180.135 177.584 0.023 0.000 1.181 173 A CA 1.425 53.457 52.037 -0.009 0.000 0.620 173 A CB -0.982 18.008 19.000 -0.017 0.000 0.819 173 A HN 0.386 nan 8.150 nan 0.000 0.442 174 V N 0.045 119.982 119.914 0.040 0.000 2.515 174 V HA -0.134 3.986 4.120 0.000 0.000 0.250 174 V C 2.233 178.349 176.094 0.038 0.000 1.058 174 V CA 1.483 63.802 62.300 0.031 0.000 1.064 174 V CB -0.392 31.446 31.823 0.026 0.000 0.675 174 V HN 0.498 nan 8.190 nan 0.000 0.461 175 L N -0.457 120.801 121.223 0.059 0.000 2.046 175 L HA -0.145 4.195 4.340 0.000 0.000 0.208 175 L C 2.406 179.309 176.870 0.055 0.000 1.077 175 L CA 2.256 57.129 54.840 0.056 0.000 0.747 175 L CB -0.858 41.240 42.059 0.066 0.000 0.896 175 L HN 0.336 nan 8.230 nan 0.000 0.432 176 I N 0.113 120.724 120.570 0.068 0.000 2.179 176 I HA -0.323 3.847 4.170 0.000 0.000 0.242 176 I C 2.082 178.214 176.117 0.025 0.000 1.088 176 I CA 1.085 62.409 61.300 0.040 0.000 1.357 176 I CB -0.326 37.674 38.000 0.001 0.000 1.051 176 I HN 0.334 nan 8.210 nan 0.000 0.409 177 N N 0.814 119.526 118.700 0.020 0.000 2.364 177 N HA -0.136 4.604 4.740 0.000 0.000 0.183 177 N C 1.774 177.297 175.510 0.021 0.000 1.022 177 N CA 1.101 54.162 53.050 0.019 0.000 0.883 177 N CB -0.188 38.308 38.487 0.014 0.000 0.965 177 N HN 0.404 nan 8.380 nan 0.000 0.438 178 R N -0.338 120.175 120.500 0.022 0.000 2.237 178 R HA 0.183 4.523 4.340 0.000 0.000 0.195 178 R C 0.012 176.323 176.300 0.018 0.000 0.956 178 R CA 0.169 56.280 56.100 0.019 0.000 1.029 178 R CB 0.419 30.730 30.300 0.017 0.000 0.972 178 R HN 0.072 nan 8.270 nan 0.000 0.493 179 Q N 1.817 121.630 119.800 0.022 0.000 2.571 179 Q HA 0.120 4.460 4.340 0.000 0.000 0.222 179 Q C -0.714 175.301 176.000 0.024 0.000 1.167 179 Q CA -0.105 55.710 55.803 0.020 0.000 0.966 179 Q CB 0.805 29.554 28.738 0.019 0.000 1.274 179 Q HN 0.192 nan 8.270 nan 0.000 0.552 180 N N 1.354 120.067 118.700 0.022 0.000 2.725 180 N HA -0.230 4.510 4.740 0.000 0.000 0.251 180 N C -0.147 175.387 175.510 0.039 0.000 1.031 180 N CA 0.776 53.842 53.050 0.026 0.000 0.720 180 N CB -0.766 37.738 38.487 0.027 0.000 0.930 180 N HN 0.539 nan 8.380 nan 0.000 0.543 181 R N -0.063 120.461 120.500 0.040 0.000 2.308 181 R HA 0.359 4.699 4.340 0.000 0.000 0.305 181 R C 0.498 176.835 176.300 0.061 0.000 1.053 181 R CA -0.131 56.005 56.100 0.061 0.000 0.957 181 R CB 0.624 30.955 30.300 0.052 0.000 1.022 181 R HN -0.019 nan 8.270 nan 0.000 0.461 182 S N 2.095 117.858 115.700 0.103 0.000 2.505 182 S HA 0.171 4.641 4.470 0.000 0.000 0.216 182 S C 0.719 175.382 174.600 0.104 0.000 1.018 182 S CA 0.047 58.265 58.200 0.029 0.000 0.911 182 S CB 0.932 64.048 63.200 -0.140 0.000 0.818 182 S HN 0.834 nan 8.310 nan 0.000 0.497 183 G N 1.267 110.251 108.800 0.307 0.000 2.582 183 G HA2 0.473 4.433 3.960 0.000 0.000 0.232 183 G HA3 0.473 4.433 3.960 0.000 0.000 0.232 183 G C 0.032 175.016 174.900 0.140 0.000 1.458 183 G CA -0.310 44.983 45.100 0.322 0.000 1.062 183 G HN 0.332 nan 8.290 nan 0.000 0.566 187 Q N 3.948 123.739 119.800 -0.016 0.000 2.312 187 Q HA 0.502 4.842 4.340 0.000 0.000 0.263 187 Q C -0.376 175.615 176.000 -0.015 0.000 0.995 187 Q CA -0.834 54.963 55.803 -0.011 0.000 0.853 187 Q CB 2.133 30.868 28.738 -0.005 0.000 1.300 187 Q HN 0.671 nan 8.270 nan 0.000 0.448 188 S N 0.850 116.545 115.700 -0.009 0.000 2.563 188 S HA 0.564 5.034 4.470 0.000 0.000 0.284 188 S C 0.626 175.225 174.600 -0.003 0.000 1.331 188 S CA 0.203 58.400 58.200 -0.005 0.000 1.047 188 S CB 0.535 63.739 63.200 0.007 0.000 0.859 188 S HN 1.039 nan 8.310 nan 0.000 0.514 194 I N 6.299 126.350 120.570 -0.866 0.000 2.498 194 I HA 0.637 4.808 4.170 0.000 0.000 0.290 194 I C -1.601 173.990 176.117 -0.875 0.000 1.032 194 I CA -0.815 60.127 61.300 -0.597 0.000 1.073 194 I CB 1.605 39.528 38.000 -0.128 0.000 1.251 194 I HN 0.651 nan 8.210 nan 0.000 0.426 195 L N 6.565 127.451 121.223 -0.563 0.000 2.470 195 L HA 0.549 4.889 4.340 0.000 0.000 0.268 195 L C -0.978 175.853 176.870 -0.066 0.000 0.964 195 L CA -0.061 54.592 54.840 -0.312 0.000 0.839 195 L CB 1.880 43.776 42.059 -0.272 0.000 1.276 195 L HN 0.692 nan 8.230 nan 0.000 0.403 196 E N 2.705 122.936 120.200 0.052 0.000 2.210 196 E HA 0.752 5.102 4.350 0.000 0.000 0.266 196 E C -1.307 175.398 176.600 0.175 0.000 0.883 196 E CA -0.422 56.052 56.400 0.122 0.000 0.761 196 E CB 1.672 31.454 29.700 0.135 0.000 1.156 196 E HN 0.768 nan 8.360 nan 0.000 0.412 197 T N 0.798 115.480 114.554 0.212 0.000 2.883 197 T HA 0.580 4.930 4.350 0.000 0.000 0.296 197 T C -0.988 173.855 174.700 0.240 0.000 1.117 197 T CA -0.986 61.239 62.100 0.209 0.000 1.006 197 T CB 1.661 70.627 68.868 0.164 0.000 1.191 197 T HN 0.528 nan 8.240 nan 0.000 0.508 198 E N 0.296 120.592 120.200 0.160 0.000 2.308 198 E HA 0.610 4.960 4.350 0.000 0.000 0.275 198 E C -3.223 173.414 176.600 0.062 0.000 0.890 198 E CA -2.399 54.019 56.400 0.030 0.000 0.754 198 E CB 1.946 31.539 29.700 -0.177 0.000 1.207 198 E HN 0.319 nan 8.360 nan 0.000 0.426 199 P HA 0.041 nan 4.420 nan 0.000 0.274 199 P C 0.219 177.559 177.300 0.067 0.000 1.260 199 P CA 0.028 63.118 63.100 -0.017 0.000 0.793 199 P CB 0.625 32.278 31.700 -0.077 0.000 1.048 200 A N 0.862 123.687 122.820 0.008 0.000 1.968 200 A HA 0.008 4.328 4.320 0.000 0.000 0.217 200 A C 2.241 179.816 177.584 -0.015 0.000 1.169 200 A CA 1.799 53.867 52.037 0.051 0.000 0.638 200 A CB -1.779 17.276 19.000 0.092 0.000 0.812 200 A HN 0.630 nan 8.150 nan 0.000 0.446 201 G N -1.396 107.353 108.800 -0.085 0.000 2.462 201 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 201 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 201 G C 1.332 175.992 174.900 -0.400 0.000 1.121 201 G CA 1.108 46.046 45.100 -0.271 0.000 0.758 201 G HN 0.621 nan 8.290 nan 0.000 0.559 202 Y N 0.752 121.010 120.300 -0.070 0.000 2.421 202 Y HA -0.079 4.471 4.550 0.000 0.000 0.292 202 Y C 2.907 178.760 175.900 -0.079 0.000 1.136 202 Y CA 0.776 58.844 58.100 -0.054 0.000 1.255 202 Y CB -0.150 38.306 38.460 -0.006 0.000 0.991 202 Y HN 0.155 nan 8.280 nan 0.000 0.552 203 V N -2.283 117.639 119.914 0.014 0.000 2.720 203 V HA -0.238 3.882 4.120 0.000 0.000 0.256 203 V C 2.028 178.067 176.094 -0.093 0.000 1.082 203 V CA 1.233 63.523 62.300 -0.018 0.000 1.101 203 V CB -0.941 30.859 31.823 -0.038 0.000 0.693 203 V HN 0.343 nan 8.190 nan 0.000 0.479 204 L N 0.499 121.598 121.223 -0.206 0.000 2.017 204 L HA -0.099 4.241 4.340 0.000 0.000 0.208 204 L C 2.632 179.429 176.870 -0.121 0.000 1.073 204 L CA 2.520 57.209 54.840 -0.251 0.000 0.745 204 L CB -0.604 41.172 42.059 -0.471 0.000 0.894 204 L HN 0.397 nan 8.230 nan 0.000 0.432 205 K N -0.231 120.132 120.400 -0.062 0.000 2.057 205 K HA -0.093 4.227 4.320 0.000 0.000 0.207 205 K C 1.960 178.571 176.600 0.017 0.000 1.049 205 K CA 1.630 57.919 56.287 0.005 0.000 0.931 205 K CB -0.545 32.006 32.500 0.085 0.000 0.714 205 K HN 0.345 nan 8.250 nan 0.000 0.440 206 A N 0.512 123.353 122.820 0.035 0.000 1.902 206 A HA -0.054 4.267 4.320 0.000 0.000 0.217 206 A C 2.376 179.980 177.584 0.034 0.000 1.181 206 A CA 2.055 54.123 52.037 0.053 0.000 0.623 206 A CB -1.064 17.992 19.000 0.094 0.000 0.818 206 A HN 0.434 nan 8.150 nan 0.000 0.443 207 A N 0.088 122.906 122.820 -0.003 0.000 1.877 207 A HA -0.211 4.109 4.320 0.000 0.000 0.216 207 A C 2.000 179.563 177.584 -0.034 0.000 1.186 207 A CA 2.116 54.136 52.037 -0.030 0.000 0.620 207 A CB -0.719 18.223 19.000 -0.097 0.000 0.822 207 A HN 0.587 nan 8.150 nan 0.000 0.443 208 N N -0.375 118.302 118.700 -0.038 0.000 2.084 208 N HA -0.142 4.599 4.740 0.000 0.000 0.190 208 N C 1.706 177.202 175.510 -0.023 0.000 1.030 208 N CA 1.610 54.639 53.050 -0.036 0.000 0.849 208 N CB -0.173 38.289 38.487 -0.042 0.000 1.012 208 N HN 0.378 nan 8.380 nan 0.000 0.423 209 E N 0.419 120.611 120.200 -0.012 0.000 2.058 209 E HA -0.144 4.206 4.350 0.000 0.000 0.194 209 E C 1.941 178.528 176.600 -0.022 0.000 0.997 209 E CA 1.175 57.569 56.400 -0.009 0.000 0.801 209 E CB -0.740 28.961 29.700 0.002 0.000 0.746 209 E HN 0.473 nan 8.360 nan 0.000 0.450 210 A N 1.276 124.082 122.820 -0.023 0.000 1.908 210 A HA -0.250 4.070 4.320 0.000 0.000 0.218 210 A C 2.145 179.708 177.584 -0.035 0.000 1.181 210 A CA 1.904 53.916 52.037 -0.041 0.000 0.627 210 A CB -0.523 18.463 19.000 -0.023 0.000 0.818 210 A HN 0.319 nan 8.150 nan 0.000 0.445 211 E N -0.287 119.897 120.200 -0.027 0.000 2.106 211 E HA -0.180 4.170 4.350 0.000 0.000 0.192 211 E C 1.960 178.545 176.600 -0.024 0.000 0.984 211 E CA 1.144 57.528 56.400 -0.026 0.000 0.806 211 E CB -0.088 29.596 29.700 -0.027 0.000 0.750 211 E HN 0.617 nan 8.360 nan 0.000 0.458 212 K N -0.089 120.297 120.400 -0.022 0.000 2.032 212 K HA -0.101 4.219 4.320 0.000 0.000 0.209 212 K C 2.101 178.689 176.600 -0.020 0.000 1.048 212 K CA 1.708 57.984 56.287 -0.018 0.000 0.927 212 K CB -0.006 32.487 32.500 -0.013 0.000 0.712 212 K HN -0.012 nan 8.250 nan 0.000 0.441 213 S N -0.386 115.297 115.700 -0.028 0.000 2.528 213 S HA 0.170 4.640 4.470 0.000 0.000 0.219 213 S C 0.159 174.737 174.600 -0.036 0.000 0.985 213 S CA 0.139 58.320 58.200 -0.033 0.000 0.914 213 S CB 0.629 63.803 63.200 -0.043 0.000 0.776 213 S HN 0.367 nan 8.310 nan 0.000 0.526 214 A N 1.256 124.054 122.820 -0.036 0.000 2.609 214 A HA 0.614 4.934 4.320 0.000 0.000 0.291 214 A C -1.516 176.052 177.584 -0.026 0.000 1.096 214 A CA -0.895 51.122 52.037 -0.035 0.000 0.684 214 A CB 0.784 19.755 19.000 -0.048 0.000 1.282 214 A HN 0.098 nan 8.150 nan 0.000 0.412 215 N N 1.086 119.773 118.700 -0.022 0.000 2.482 215 N HA 0.482 5.223 4.740 0.000 0.000 0.242 215 N C -0.720 174.782 175.510 -0.014 0.000 1.100 215 N CA 0.259 53.299 53.050 -0.016 0.000 0.946 215 N CB 0.265 38.744 38.487 -0.013 0.000 1.227 215 N HN 0.655 nan 8.380 nan 0.000 0.508 216 I N -2.116 118.447 120.570 -0.012 0.000 3.264 216 I HA 0.553 4.723 4.170 0.000 0.000 0.315 216 I C -0.083 176.032 176.117 -0.005 0.000 1.154 216 I CA -0.882 60.414 61.300 -0.007 0.000 0.962 216 I CB 1.439 39.437 38.000 -0.003 0.000 1.265 216 I HN -0.081 nan 8.210 nan 0.000 0.463 217 T N 2.863 117.416 114.554 -0.001 0.000 2.779 217 T HA 0.632 4.982 4.350 0.000 0.000 0.280 217 T C -0.044 174.650 174.700 -0.010 0.000 0.987 217 T CA -0.102 61.996 62.100 -0.002 0.000 0.966 217 T CB 0.666 69.534 68.868 0.001 0.000 0.933 217 T HN 0.437 nan 8.240 nan 0.000 0.442 218 I N 4.112 124.669 120.570 -0.022 0.000 2.396 218 I HA 0.208 4.379 4.170 0.000 0.000 0.289 218 I C 0.878 176.969 176.117 -0.043 0.000 1.056 218 I CA -0.033 61.228 61.300 -0.065 0.000 1.365 218 I CB 0.829 38.755 38.000 -0.123 0.000 1.407 218 I HN 0.706 nan 8.210 nan 0.000 0.509 219 I N 4.133 124.669 120.570 -0.056 0.000 2.729 219 I HA 0.133 4.303 4.170 0.000 0.000 0.256 219 I C 0.244 176.366 176.117 0.007 0.000 1.115 219 I CA 0.789 62.084 61.300 -0.008 0.000 1.446 219 I CB 0.234 38.226 38.000 -0.014 0.000 1.176 219 I HN 0.533 nan 8.210 nan 0.000 0.446 220 D N -0.661 119.677 120.400 -0.103 0.000 2.623 220 D HA 0.397 5.037 4.640 0.000 0.000 0.241 220 D C -1.311 174.791 176.300 -0.329 0.000 1.241 220 D CA -0.096 53.829 54.000 -0.125 0.000 0.788 220 D CB 3.628 44.462 40.800 0.057 0.000 1.413 220 D HN -0.348 nan 8.370 nan 0.000 0.429 221 V N 1.951 121.614 119.914 -0.418 0.000 2.538 221 V HA 0.250 4.370 4.120 0.000 0.000 0.265 221 V C -0.424 175.650 176.094 -0.035 0.000 0.977 221 V CA -0.712 61.417 62.300 -0.285 0.000 0.852 221 V CB 1.222 32.772 31.823 -0.455 0.000 1.058 221 V HN 0.284 nan 8.190 nan 0.000 0.462 222 K N 2.754 123.154 120.400 0.000 0.000 2.266 222 K HA 0.638 4.958 4.320 0.000 0.000 0.274 222 K C 0.756 177.364 176.600 0.015 0.000 1.090 222 K CA -0.077 56.242 56.287 0.054 0.000 0.925 222 K CB 1.656 34.202 32.500 0.076 0.000 1.225 222 K HN 0.701 nan 8.250 nan 0.000 0.458 223 A N 2.860 125.663 122.820 -0.029 0.000 2.430 223 A HA 0.186 4.507 4.320 0.000 0.000 0.243 223 A C 0.104 177.727 177.584 0.064 0.000 1.254 223 A CA -0.073 51.888 52.037 -0.127 0.000 0.914 223 A CB 0.577 19.260 19.000 -0.529 0.000 0.998 223 A HN 0.369 nan 8.150 nan 0.000 0.515 224 V N -0.221 119.784 119.914 0.152 0.000 2.540 224 V HA 0.803 4.923 4.120 0.000 0.000 0.302 224 V C 0.461 176.664 176.094 0.182 0.000 1.035 224 V CA 0.342 62.777 62.300 0.224 0.000 0.873 224 V CB 0.960 32.926 31.823 0.237 0.000 0.992 224 V HN 1.002 nan 8.190 nan 0.000 0.428 225 G N 3.149 112.078 108.800 0.216 0.000 2.346 225 G HA2 0.417 4.378 3.960 0.000 0.000 0.294 225 G HA3 0.417 4.378 3.960 0.000 0.000 0.294 225 G C 0.428 175.475 174.900 0.245 0.000 1.294 225 G CA 0.062 45.284 45.100 0.202 0.000 0.962 225 G HN 1.105 nan 8.290 nan 0.000 0.508 226 A N -0.969 121.961 122.820 0.184 0.000 1.930 226 A HA 0.544 4.864 4.320 0.000 0.000 0.217 226 A C 0.676 178.057 177.584 -0.338 0.000 1.175 226 A CA 1.568 53.615 52.037 0.016 0.000 0.627 226 A CB -0.302 18.685 19.000 -0.022 0.000 0.815 226 A HN 0.969 nan 8.150 nan 0.000 0.443 227 F N -1.685 118.343 119.950 0.130 0.000 2.551 227 F HA 0.583 5.110 4.527 0.000 0.000 0.316 227 F C 0.670 176.516 175.800 0.076 0.000 1.089 227 F CA -0.752 57.305 58.000 0.095 0.000 0.915 227 F CB 1.707 40.749 39.000 0.072 0.000 1.186 227 F HN 0.073 nan 8.300 nan 0.000 0.456 228 G N 1.607 110.541 108.800 0.222 0.000 2.377 228 G HA2 0.673 4.633 3.960 0.000 0.000 0.299 228 G HA3 0.673 4.633 3.960 0.000 0.000 0.299 228 G C -0.880 174.085 174.900 0.108 0.000 1.150 228 G CA -0.767 44.408 45.100 0.125 0.000 0.847 228 G HN 0.620 nan 8.290 nan 0.000 0.501 229 R N 1.404 121.935 120.500 0.051 0.000 2.483 229 R HA 0.291 4.631 4.340 0.000 0.000 0.303 229 R C -1.531 174.745 176.300 -0.039 0.000 0.987 229 R CA -0.882 55.227 56.100 0.014 0.000 0.881 229 R CB 2.089 32.403 30.300 0.023 0.000 1.177 229 R HN 0.385 nan 8.270 nan 0.000 0.451 230 L N 1.940 123.116 121.223 -0.077 0.000 2.307 230 L HA 0.539 4.879 4.340 0.000 0.000 0.284 230 L C -0.854 175.926 176.870 -0.151 0.000 1.023 230 L CA 0.256 55.030 54.840 -0.111 0.000 0.810 230 L CB 2.062 44.073 42.059 -0.080 0.000 1.231 230 L HN 0.534 nan 8.230 nan 0.000 0.423 231 T N 6.704 121.187 114.554 -0.118 0.000 2.881 231 T HA 0.715 5.065 4.350 0.000 0.000 0.291 231 T C -1.013 173.655 174.700 -0.055 0.000 0.990 231 T CA -0.344 61.697 62.100 -0.098 0.000 0.976 231 T CB 1.121 69.948 68.868 -0.068 0.000 0.970 231 T HN 0.606 nan 8.240 nan 0.000 0.438 232 L N 0.779 122.005 121.223 0.004 0.000 2.424 232 L HA 1.108 5.448 4.340 0.000 0.000 0.258 232 L C -0.892 176.011 176.870 0.054 0.000 0.995 232 L CA -1.222 53.640 54.840 0.036 0.000 0.821 232 L CB 1.489 43.591 42.059 0.072 0.000 1.383 232 L HN 0.694 nan 8.230 nan 0.000 0.410 233 A N -0.016 122.820 122.820 0.026 0.000 2.527 233 A HA 1.089 5.409 4.320 0.000 0.000 0.293 233 A C -0.096 177.495 177.584 0.012 0.000 1.117 233 A CA -0.044 52.003 52.037 0.017 0.000 0.723 233 A CB 1.457 20.453 19.000 -0.008 0.000 1.313 233 A HN 1.906 nan 8.150 nan 0.000 0.411 234 G N -0.142 108.662 108.800 0.008 0.000 2.404 234 G HA2 0.377 4.337 3.960 0.000 0.000 0.253 234 G HA3 0.377 4.337 3.960 0.000 0.000 0.253 234 G C -1.366 173.535 174.900 0.001 0.000 1.253 234 G CA -0.835 44.266 45.100 0.002 0.000 0.917 234 G HN 0.730 nan 8.290 nan 0.000 0.480 235 K N 0.656 121.054 120.400 -0.002 0.000 2.326 235 K HA 0.247 4.567 4.320 0.000 0.000 0.275 235 K C 1.230 177.828 176.600 -0.004 0.000 1.018 235 K CA 0.219 56.504 56.287 -0.003 0.000 0.962 235 K CB 1.842 34.339 32.500 -0.006 0.000 0.953 235 K HN 0.676 nan 8.250 nan 0.000 0.475 236 E N 2.198 122.397 120.200 -0.002 0.000 2.114 236 E HA -0.246 4.104 4.350 0.000 0.000 0.199 236 E C 1.747 178.340 176.600 -0.013 0.000 1.008 236 E CA 1.830 58.229 56.400 -0.002 0.000 0.810 236 E CB -0.087 29.613 29.700 0.000 0.000 0.739 236 E HN 0.884 nan 8.360 nan 0.000 0.456 237 G N 0.854 109.645 108.800 -0.015 0.000 2.421 237 G HA2 -0.285 3.676 3.960 0.000 0.000 0.216 237 G HA3 -0.285 3.676 3.960 0.000 0.000 0.216 237 G C 1.261 176.142 174.900 -0.032 0.000 1.171 237 G CA 1.061 46.148 45.100 -0.022 0.000 0.775 237 G HN 0.275 nan 8.290 nan 0.000 0.543 238 D N 0.318 120.702 120.400 -0.027 0.000 2.097 238 D HA -0.098 4.542 4.640 0.000 0.000 0.195 238 D C 2.807 179.079 176.300 -0.047 0.000 0.989 238 D CA 0.988 54.968 54.000 -0.033 0.000 0.827 238 D CB -0.444 40.342 40.800 -0.022 0.000 0.966 238 D HN 0.200 nan 8.370 nan 0.000 0.456 239 V N 1.324 121.218 119.914 -0.033 0.000 2.287 239 V HA -0.243 3.877 4.120 0.000 0.000 0.248 239 V C 2.361 178.396 176.094 -0.097 0.000 1.053 239 V CA 1.724 64.004 62.300 -0.033 0.000 1.027 239 V CB -0.524 31.308 31.823 0.015 0.000 0.646 239 V HN 0.144 nan 8.190 nan 0.000 0.447 240 E N -0.345 119.808 120.200 -0.079 0.000 2.085 240 E HA -0.281 4.069 4.350 0.000 0.000 0.194 240 E C 2.242 178.752 176.600 -0.149 0.000 0.994 240 E CA 1.514 57.849 56.400 -0.108 0.000 0.801 240 E CB -0.117 29.544 29.700 -0.064 0.000 0.743 240 E HN 0.572 nan 8.360 nan 0.000 0.453 241 E N 0.462 120.593 120.200 -0.116 0.000 2.051 241 E HA -0.171 4.179 4.350 0.000 0.000 0.192 241 E C 1.844 178.344 176.600 -0.167 0.000 0.991 241 E CA 1.384 57.714 56.400 -0.116 0.000 0.799 241 E CB -0.253 29.401 29.700 -0.078 0.000 0.748 241 E HN 0.261 nan 8.360 nan 0.000 0.449 242 A N 0.666 123.376 122.820 -0.183 0.000 1.940 242 A HA -0.128 4.192 4.320 0.000 0.000 0.219 242 A C 2.407 179.709 177.584 -0.469 0.000 1.176 242 A CA 2.178 54.078 52.037 -0.229 0.000 0.631 242 A CB -1.008 17.901 19.000 -0.151 0.000 0.814 242 A HN 0.375 nan 8.150 nan 0.000 0.446 243 A N -0.129 122.273 122.820 -0.696 0.000 1.877 243 A HA 0.141 4.461 4.320 0.000 0.000 0.216 243 A C 2.537 179.750 177.584 -0.619 0.000 1.186 243 A CA 2.224 53.517 52.037 -1.241 0.000 0.620 243 A CB -1.095 17.375 19.000 -0.883 0.000 0.822 243 A HN 1.088 nan 8.150 nan 0.000 0.443 244 A N -0.192 122.425 122.820 -0.338 0.000 1.902 244 A HA 0.162 4.482 4.320 0.000 0.000 0.217 244 A C 2.525 180.021 177.584 -0.147 0.000 1.181 244 A CA 2.162 54.086 52.037 -0.188 0.000 0.623 244 A CB -1.085 17.837 19.000 -0.130 0.000 0.818 244 A HN 1.092 nan 8.150 nan 0.000 0.443 245 A N -0.042 122.686 122.820 -0.154 0.000 1.883 245 A HA 0.091 4.411 4.320 0.000 0.000 0.217 245 A C 2.529 180.066 177.584 -0.077 0.000 1.186 245 A CA 2.371 54.350 52.037 -0.097 0.000 0.624 245 A CB -1.099 17.848 19.000 -0.089 0.000 0.822 245 A HN 1.103 nan 8.150 nan 0.000 0.444 246 A N -0.153 122.595 122.820 -0.119 0.000 1.902 246 A HA -0.052 4.268 4.320 0.000 0.000 0.217 246 A C 1.987 179.590 177.584 0.031 0.000 1.181 246 A CA 1.672 53.703 52.037 -0.009 0.000 0.623 246 A CB -0.482 18.572 19.000 0.091 0.000 0.818 246 A HN 0.424 nan 8.150 nan 0.000 0.443 247 I N -0.146 120.419 120.570 -0.008 0.000 2.252 247 I HA -0.179 3.991 4.170 0.000 0.000 0.245 247 I C 2.504 178.622 176.117 0.003 0.000 1.102 247 I CA 1.219 62.531 61.300 0.019 0.000 1.385 247 I CB -1.505 36.493 38.000 -0.003 0.000 1.064 247 I HN 0.351 nan 8.210 nan 0.000 0.414 248 R N 1.026 121.516 120.500 -0.016 0.000 2.094 248 R HA -0.182 4.159 4.340 0.000 0.000 0.239 248 R C 2.384 178.692 176.300 0.013 0.000 1.137 248 R CA 1.826 57.923 56.100 -0.005 0.000 0.943 248 R CB -0.597 29.696 30.300 -0.012 0.000 0.850 248 R HN 0.384 nan 8.270 nan 0.000 0.433 249 A N 1.484 124.315 122.820 0.018 0.000 1.908 249 A HA -0.166 4.154 4.320 0.000 0.000 0.218 249 A C 2.143 179.747 177.584 0.034 0.000 1.181 249 A CA 1.338 53.397 52.037 0.036 0.000 0.627 249 A CB -0.419 18.607 19.000 0.042 0.000 0.818 249 A HN 0.126 nan 8.150 nan 0.000 0.445 250 I N 0.345 120.930 120.570 0.025 0.000 2.252 250 I HA -0.180 3.990 4.170 0.000 0.000 0.245 250 I C 1.750 177.848 176.117 -0.032 0.000 1.102 250 I CA 1.573 62.869 61.300 -0.007 0.000 1.385 250 I CB -1.563 36.443 38.000 0.009 0.000 1.064 250 I HN 0.270 nan 8.210 nan 0.000 0.414 251 D N 0.760 121.155 120.400 -0.008 0.000 2.144 251 D HA -0.173 4.467 4.640 0.000 0.000 0.199 251 D C 2.315 178.620 176.300 0.008 0.000 0.984 251 D CA 0.976 54.972 54.000 -0.007 0.000 0.834 251 D CB -0.193 40.607 40.800 -0.001 0.000 0.955 251 D HN 0.462 nan 8.370 nan 0.000 0.465 252 Q N -0.068 119.749 119.800 0.029 0.000 2.124 252 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 252 Q C 2.430 178.486 176.000 0.092 0.000 0.977 252 Q CA 0.590 56.436 55.803 0.072 0.000 0.850 252 Q CB -0.006 28.786 28.738 0.090 0.000 0.901 252 Q HN 0.354 nan 8.270 nan 0.000 0.429 253 I N 0.932 121.514 120.570 0.020 0.000 2.286 253 I HA -0.271 3.899 4.170 0.000 0.000 0.248 253 I C 2.216 178.310 176.117 -0.038 0.000 1.115 253 I CA 0.959 62.232 61.300 -0.044 0.000 1.392 253 I CB -0.019 37.896 38.000 -0.142 0.000 1.065 253 I HN 0.082 nan 8.210 nan 0.000 0.418 254 S N 0.758 116.433 115.700 -0.042 0.000 2.335 254 S HA -0.063 4.407 4.470 0.000 0.000 0.216 254 S C 0.941 175.565 174.600 0.040 0.000 1.032 254 S CA 0.973 59.157 58.200 -0.027 0.000 1.000 254 S CB -0.418 62.758 63.200 -0.039 0.000 0.928 254 S HN 0.399 nan 8.310 nan 0.000 0.434 255 N N 1.420 120.151 118.700 0.051 0.000 3.103 255 N HA 0.229 4.969 4.740 0.000 0.000 0.305 255 N C -0.736 174.840 175.510 0.111 0.000 1.232 255 N CA 0.152 53.237 53.050 0.058 0.000 1.190 255 N CB -0.353 38.152 38.487 0.031 0.000 1.461 255 N HN 0.475 nan 8.380 nan 0.000 0.538 256 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 256 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 256 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 256 Y CB 0.000 38.460 38.460 -0.001 0.000 1.050 256 Y HN 0.000 nan 8.280 nan 0.000 0.758