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 1s5x_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.019 0.000 1.055 1 S CA 0.000 58.206 58.200 0.009 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 L N 3.426 124.668 121.223 0.031 0.000 2.367 2 L HA 0.523 4.853 4.340 -0.017 0.000 0.275 2 L C 1.085 177.970 176.870 0.026 0.000 1.129 2 L CA -0.337 54.528 54.840 0.042 0.000 0.839 2 L CB 1.086 43.188 42.059 0.071 0.000 1.133 2 L HN 0.954 nan 8.230 nan 0.000 0.453 3 S N 0.359 116.071 115.700 0.020 0.000 2.730 3 S HA 0.246 4.706 4.470 -0.017 0.000 0.284 3 S C 0.516 175.120 174.600 0.007 0.000 1.153 3 S CA -0.868 57.339 58.200 0.011 0.000 0.995 3 S CB 1.507 64.712 63.200 0.007 0.000 1.058 3 S HN 0.570 nan 8.310 nan 0.000 0.552 4 D N 0.551 120.952 120.400 0.003 0.000 2.149 4 D HA -0.105 4.525 4.640 -0.017 0.000 0.198 4 D C 1.667 177.965 176.300 -0.004 0.000 0.990 4 D CA 1.268 55.267 54.000 -0.001 0.000 0.839 4 D CB -0.217 40.582 40.800 -0.002 0.000 0.948 4 D HN 0.662 nan 8.370 nan 0.000 0.460 5 K N 0.515 120.913 120.400 -0.002 0.000 2.057 5 K HA -0.149 4.161 4.320 -0.017 0.000 0.207 5 K C 1.343 177.940 176.600 -0.004 0.000 1.049 5 K CA 1.266 57.550 56.287 -0.004 0.000 0.931 5 K CB 0.174 32.672 32.500 -0.003 0.000 0.714 5 K HN -0.035 nan 8.250 nan 0.000 0.440 6 D N 0.693 121.094 120.400 0.002 0.000 2.117 6 D HA -0.121 4.509 4.640 -0.017 0.000 0.198 6 D C 1.764 178.055 176.300 -0.015 0.000 0.982 6 D CA 1.158 55.162 54.000 0.007 0.000 0.828 6 D CB 0.048 40.865 40.800 0.029 0.000 0.967 6 D HN 0.244 nan 8.370 nan 0.000 0.464 7 K N 0.663 121.053 120.400 -0.016 0.000 2.057 7 K HA -0.048 4.262 4.320 -0.017 0.000 0.207 7 K C 2.092 178.659 176.600 -0.055 0.000 1.049 7 K CA 1.168 57.430 56.287 -0.042 0.000 0.931 7 K CB -0.028 32.459 32.500 -0.023 0.000 0.714 7 K HN 0.011 nan 8.250 nan 0.000 0.440 8 A N 1.191 123.992 122.820 -0.032 0.000 1.968 8 A HA 0.008 4.318 4.320 -0.017 0.000 0.217 8 A C 2.293 179.860 177.584 -0.027 0.000 1.169 8 A CA 1.454 53.475 52.037 -0.026 0.000 0.638 8 A CB -0.448 18.543 19.000 -0.016 0.000 0.812 8 A HN 0.309 nan 8.150 nan 0.000 0.446 9 A N -0.483 122.320 122.820 -0.027 0.000 1.898 9 A HA 0.042 4.352 4.320 -0.017 0.000 0.216 9 A C 2.184 179.750 177.584 -0.029 0.000 1.181 9 A CA 1.706 53.731 52.037 -0.019 0.000 0.620 9 A CB -0.754 18.240 19.000 -0.010 0.000 0.819 9 A HN 0.336 nan 8.150 nan 0.000 0.442 10 V N -0.058 119.809 119.914 -0.078 0.000 2.379 10 V HA -0.217 3.893 4.120 -0.017 0.000 0.245 10 V C 2.611 178.647 176.094 -0.096 0.000 1.044 10 V CA 2.045 64.251 62.300 -0.158 0.000 1.036 10 V CB -0.793 30.785 31.823 -0.408 0.000 0.664 10 V HN 0.504 nan 8.190 nan 0.000 0.453 11 R N 0.187 120.638 120.500 -0.082 0.000 2.081 11 R HA -0.133 4.197 4.340 -0.017 0.000 0.235 11 R C 2.457 178.781 176.300 0.040 0.000 1.131 11 R CA 1.509 57.605 56.100 -0.008 0.000 0.960 11 R CB -0.621 29.666 30.300 -0.021 0.000 0.856 11 R HN 0.534 nan 8.270 nan 0.000 0.436 12 A N 1.325 124.148 122.820 0.006 0.000 1.877 12 A HA -0.179 4.131 4.320 -0.017 0.000 0.216 12 A C 2.097 179.677 177.584 -0.008 0.000 1.186 12 A CA 1.200 53.237 52.037 -0.001 0.000 0.620 12 A CB -0.548 18.447 19.000 -0.008 0.000 0.822 12 A HN 0.241 nan 8.150 nan 0.000 0.443 13 L N -1.062 120.165 121.223 0.006 0.000 2.017 13 L HA -0.132 4.198 4.340 -0.017 0.000 0.208 13 L C 2.298 179.146 176.870 -0.037 0.000 1.073 13 L CA 2.048 56.882 54.840 -0.011 0.000 0.745 13 L CB -0.760 41.329 42.059 0.049 0.000 0.894 13 L HN 0.680 nan 8.230 nan 0.000 0.432 14 W N 0.180 121.388 121.300 -0.153 0.000 2.350 14 W HA -0.247 4.403 4.660 -0.017 0.000 0.289 14 W C 2.441 178.883 176.519 -0.128 0.000 1.215 14 W CA 1.738 58.992 57.345 -0.151 0.000 1.236 14 W CB -0.201 29.168 29.460 -0.152 0.000 1.130 14 W HN 0.567 nan 8.180 nan 0.000 0.541 15 S N -0.305 115.338 115.700 -0.096 0.000 2.515 15 S HA -0.113 4.347 4.470 -0.017 0.000 0.231 15 S C 1.552 176.018 174.600 -0.223 0.000 0.987 15 S CA 1.026 59.137 58.200 -0.149 0.000 0.936 15 S CB -0.139 63.032 63.200 -0.049 0.000 0.766 15 S HN 0.254 nan 8.310 nan 0.000 0.528 16 K N 0.787 121.023 120.400 -0.275 0.000 2.244 16 K HA 0.382 4.692 4.320 -0.017 0.000 0.200 16 K C 1.874 178.192 176.600 -0.470 0.000 1.052 16 K CA 0.892 57.005 56.287 -0.290 0.000 0.980 16 K CB 0.014 32.368 32.500 -0.243 0.000 0.838 16 K HN 0.639 nan 8.250 nan 0.000 0.481 17 I N -3.686 116.465 120.570 -0.698 0.000 3.941 17 I HA 0.261 4.421 4.170 -0.017 0.000 0.321 17 I C 1.752 177.402 176.117 -0.778 0.000 1.284 17 I CA 0.309 61.091 61.300 -0.864 0.000 1.226 17 I CB 0.022 37.416 38.000 -1.011 0.000 1.045 17 I HN -0.025 nan 8.210 nan 0.000 0.420 18 G N 3.450 111.568 108.800 -1.138 0.000 2.503 18 G HA2 -0.338 3.612 3.960 -0.017 0.000 0.221 18 G HA3 -0.338 3.612 3.960 -0.017 0.000 0.221 18 G C 1.690 176.261 174.900 -0.549 0.000 1.131 18 G CA 1.426 45.722 45.100 -1.339 0.000 0.756 18 G HN 0.697 nan 8.290 nan 0.000 0.572 19 K N -0.034 120.158 120.400 -0.346 0.000 2.209 19 K HA 0.040 4.350 4.320 -0.017 0.000 0.204 19 K C 1.671 178.215 176.600 -0.093 0.000 1.048 19 K CA 1.611 57.803 56.287 -0.159 0.000 0.940 19 K CB -0.170 32.270 32.500 -0.100 0.000 0.729 19 K HN 0.177 nan 8.250 nan 0.000 0.451 20 S N 0.561 116.216 115.700 -0.075 0.000 2.614 20 S HA 0.295 4.755 4.470 -0.017 0.000 0.230 20 S C 1.515 176.112 174.600 -0.006 0.000 0.952 20 S CA 0.043 58.251 58.200 0.013 0.000 0.949 20 S CB 0.643 63.944 63.200 0.169 0.000 0.786 20 S HN 0.463 nan 8.310 nan 0.000 0.478 21 A N 2.629 125.409 122.820 -0.066 0.000 1.903 21 A HA -0.237 4.073 4.320 -0.017 0.000 0.219 21 A C 1.835 179.451 177.584 0.053 0.000 1.191 21 A CA 2.010 54.056 52.037 0.015 0.000 0.638 21 A CB -0.589 18.461 19.000 0.082 0.000 0.823 21 A HN 0.370 nan 8.150 nan 0.000 0.451 22 D N -0.116 120.302 120.400 0.029 0.000 2.104 22 D HA -0.068 4.562 4.640 -0.017 0.000 0.194 22 D C 2.260 178.569 176.300 0.015 0.000 0.994 22 D CA 1.683 55.696 54.000 0.022 0.000 0.830 22 D CB -0.581 40.223 40.800 0.007 0.000 0.959 22 D HN 0.451 nan 8.370 nan 0.000 0.452 23 A N 0.546 123.372 122.820 0.009 0.000 1.933 23 A HA -0.141 4.169 4.320 -0.017 0.000 0.218 23 A C 2.385 179.977 177.584 0.013 0.000 1.175 23 A CA 0.960 52.997 52.037 0.001 0.000 0.628 23 A CB -0.714 18.279 19.000 -0.013 0.000 0.814 23 A HN 0.210 nan 8.150 nan 0.000 0.444 24 I N -0.446 120.146 120.570 0.037 0.000 2.252 24 I HA -0.175 3.985 4.170 -0.017 0.000 0.245 24 I C 2.711 178.855 176.117 0.045 0.000 1.102 24 I CA 1.076 62.406 61.300 0.050 0.000 1.385 24 I CB -0.607 37.445 38.000 0.087 0.000 1.064 24 I HN 0.390 nan 8.210 nan 0.000 0.414 25 G N 0.762 109.593 108.800 0.051 0.000 2.421 25 G HA2 -0.346 3.604 3.960 -0.017 0.000 0.216 25 G HA3 -0.346 3.604 3.960 -0.017 0.000 0.216 25 G C 1.381 176.299 174.900 0.030 0.000 1.171 25 G CA 1.305 46.431 45.100 0.044 0.000 0.775 25 G HN 0.369 nan 8.290 nan 0.000 0.543 26 N N 0.832 119.543 118.700 0.018 0.000 2.043 26 N HA -0.154 4.576 4.740 -0.017 0.000 0.193 26 N C 1.871 177.388 175.510 0.012 0.000 1.037 26 N CA 1.898 54.954 53.050 0.010 0.000 0.851 26 N CB -0.411 38.073 38.487 -0.005 0.000 1.027 26 N HN 0.181 nan 8.380 nan 0.000 0.422 27 D N -0.447 119.957 120.400 0.007 0.000 2.144 27 D HA -0.056 4.574 4.640 -0.017 0.000 0.199 27 D C 1.751 178.061 176.300 0.016 0.000 0.984 27 D CA 1.302 55.304 54.000 0.004 0.000 0.834 27 D CB -0.488 40.307 40.800 -0.009 0.000 0.955 27 D HN 0.411 nan 8.370 nan 0.000 0.465 28 A N 0.544 123.378 122.820 0.023 0.000 1.877 28 A HA -0.106 4.204 4.320 -0.017 0.000 0.216 28 A C 2.605 180.223 177.584 0.056 0.000 1.186 28 A CA 1.149 53.207 52.037 0.036 0.000 0.620 28 A CB -0.915 18.108 19.000 0.040 0.000 0.822 28 A HN 0.359 nan 8.150 nan 0.000 0.443 29 L N -0.248 121.006 121.223 0.052 0.000 2.083 29 L HA -0.177 4.153 4.340 -0.017 0.000 0.209 29 L C 2.853 179.742 176.870 0.031 0.000 1.083 29 L CA 1.447 56.312 54.840 0.041 0.000 0.752 29 L CB -0.394 41.679 42.059 0.024 0.000 0.899 29 L HN 0.365 nan 8.230 nan 0.000 0.433 30 S N -0.437 115.282 115.700 0.032 0.000 2.355 30 S HA -0.152 4.308 4.470 -0.017 0.000 0.222 30 S C 2.006 176.638 174.600 0.053 0.000 1.031 30 S CA 1.088 59.308 58.200 0.035 0.000 0.993 30 S CB -0.184 63.030 63.200 0.023 0.000 0.859 30 S HN 0.372 nan 8.310 nan 0.000 0.453 31 R N 0.791 121.325 120.500 0.058 0.000 2.070 31 R HA -0.030 4.300 4.340 -0.017 0.000 0.233 31 R C 2.550 178.936 176.300 0.144 0.000 1.137 31 R CA 1.573 57.718 56.100 0.075 0.000 0.945 31 R CB -0.452 29.887 30.300 0.066 0.000 0.845 31 R HN 0.386 nan 8.270 nan 0.000 0.430 32 M N 0.686 120.401 119.600 0.190 0.000 2.082 32 M HA -0.233 4.237 4.480 -0.017 0.000 0.258 32 M C 2.094 178.571 176.300 0.295 0.000 1.069 32 M CA 1.839 57.327 55.300 0.314 0.000 1.102 32 M CB -0.116 32.611 32.600 0.212 0.000 1.336 32 M HN 0.160 nan 8.290 nan 0.000 0.404 33 I N -0.589 120.090 120.570 0.183 0.000 2.315 33 I HA -0.257 3.903 4.170 -0.017 0.000 0.248 33 I C 2.076 178.267 176.117 0.122 0.000 1.117 33 I CA 0.808 62.207 61.300 0.164 0.000 1.404 33 I CB -0.098 37.968 38.000 0.110 0.000 1.071 33 I HN 0.172 nan 8.210 nan 0.000 0.419 34 V N -0.203 119.762 119.914 0.085 0.000 2.346 34 V HA -0.165 3.945 4.120 -0.017 0.000 0.244 34 V C 2.214 178.304 176.094 -0.008 0.000 1.037 34 V CA 1.268 63.591 62.300 0.038 0.000 1.029 34 V CB -0.055 31.780 31.823 0.020 0.000 0.663 34 V HN 0.189 nan 8.190 nan 0.000 0.454 35 V N -1.512 118.373 119.914 -0.049 0.000 2.719 35 V HA -0.076 4.034 4.120 -0.017 0.000 0.252 35 V C 0.645 176.468 176.094 -0.451 0.000 1.065 35 V CA 1.149 63.283 62.300 -0.277 0.000 1.086 35 V CB -0.589 30.983 31.823 -0.418 0.000 0.700 35 V HN 0.613 nan 8.190 nan 0.000 0.467 36 Y N -0.963 119.376 120.300 0.065 0.000 2.748 36 Y HA 0.380 4.921 4.550 -0.015 0.000 0.359 36 Y C -1.774 174.167 175.900 0.069 0.000 1.030 36 Y CA -2.379 55.760 58.100 0.065 0.000 1.169 36 Y CB 0.655 39.161 38.460 0.076 0.000 1.127 36 Y HN 0.131 nan 8.280 nan 0.000 0.644 37 P HA -0.314 nan 4.420 nan 0.000 0.218 37 P C 1.613 178.973 177.300 0.099 0.000 1.150 37 P CA 1.768 64.927 63.100 0.097 0.000 0.841 37 P CB 0.279 32.009 31.700 0.050 0.000 0.784 38 Q N -0.345 119.523 119.800 0.113 0.000 2.508 38 Q HA -0.123 4.207 4.340 -0.017 0.000 0.214 38 Q C 1.187 177.249 176.000 0.103 0.000 0.979 38 Q CA 2.080 57.928 55.803 0.076 0.000 0.911 38 Q CB -1.424 27.362 28.738 0.080 0.000 0.969 38 Q HN 0.329 nan 8.270 nan 0.000 0.504 39 T N -2.455 112.214 114.554 0.191 0.000 3.067 39 T HA 0.136 4.476 4.350 -0.017 0.000 0.257 39 T C 1.563 176.441 174.700 0.297 0.000 1.105 39 T CA 0.250 62.535 62.100 0.309 0.000 1.104 39 T CB 0.132 69.205 68.868 0.341 0.000 0.925 39 T HN 0.248 nan 8.240 nan 0.000 0.498 40 K N 0.978 121.488 120.400 0.184 0.000 2.063 40 K HA -0.119 4.191 4.320 -0.017 0.000 0.208 40 K C 2.552 179.159 176.600 0.012 0.000 1.048 40 K CA 1.655 58.039 56.287 0.161 0.000 0.928 40 K CB -0.657 31.894 32.500 0.085 0.000 0.713 40 K HN 0.333 nan 8.250 nan 0.000 0.442 41 T N 0.097 114.553 114.554 -0.163 0.000 2.760 41 T HA -0.191 4.149 4.350 -0.017 0.000 0.269 41 T C 1.403 175.826 174.700 -0.462 0.000 1.047 41 T CA 1.393 63.293 62.100 -0.333 0.000 1.139 41 T CB -0.220 68.378 68.868 -0.451 0.000 0.855 41 T HN 0.239 nan 8.240 nan 0.000 0.471 42 Y N -0.664 119.440 120.300 -0.327 0.000 2.516 42 Y HA 0.235 4.773 4.550 -0.019 0.000 0.291 42 Y C 1.270 176.664 175.900 -0.844 0.000 1.131 42 Y CA 0.240 57.969 58.100 -0.617 0.000 1.281 42 Y CB -0.133 37.810 38.460 -0.861 0.000 1.013 42 Y HN 0.321 nan 8.280 nan 0.000 0.554 43 F N -1.712 118.098 119.950 -0.234 0.000 2.698 43 F HA 0.176 4.691 4.527 -0.020 0.000 0.304 43 F C 1.878 177.294 175.800 -0.640 0.000 1.108 43 F CA -0.039 57.501 58.000 -0.767 0.000 1.263 43 F CB -0.189 38.262 39.000 -0.915 0.000 1.013 43 F HN -0.080 nan 8.300 nan 0.000 0.532 44 S N -0.417 115.185 115.700 -0.162 0.000 2.507 44 S HA -0.207 4.253 4.470 -0.017 0.000 0.235 44 S C 1.831 176.389 174.600 -0.070 0.000 0.988 44 S CA 1.174 59.322 58.200 -0.087 0.000 0.944 44 S CB -0.908 62.257 63.200 -0.058 0.000 0.762 44 S HN 0.601 nan 8.310 nan 0.000 0.526 45 H N -1.351 117.606 119.070 -0.189 0.000 2.529 45 H HA 0.105 4.650 4.556 -0.018 0.000 0.277 45 H C -0.106 175.240 175.328 0.030 0.000 0.999 45 H CA -0.167 55.825 56.048 -0.093 0.000 1.256 45 H CB -0.749 28.949 29.762 -0.106 0.000 1.402 45 H HN 0.446 nan 8.280 nan 0.000 0.566 46 W N 3.133 124.149 121.300 -0.474 0.000 2.261 46 W HA 0.225 4.876 4.660 -0.015 0.000 0.323 46 W C -1.366 174.967 176.519 -0.309 0.000 1.243 46 W CA -2.708 54.329 57.345 -0.513 0.000 1.210 46 W CB 0.483 29.609 29.460 -0.557 0.000 1.149 46 W HN 0.100 nan 8.180 nan 0.000 0.562 47 P HA -0.126 nan 4.420 nan 0.000 0.219 47 P C -0.020 177.312 177.300 0.055 0.000 1.150 47 P CA 1.407 64.512 63.100 0.008 0.000 0.814 47 P CB 0.626 32.343 31.700 0.029 0.000 0.787 48 D N -0.295 120.158 120.400 0.088 0.000 2.549 48 D HA 0.277 4.907 4.640 -0.017 0.000 0.251 48 D C -0.885 175.523 176.300 0.179 0.000 1.153 48 D CA -0.786 53.294 54.000 0.133 0.000 0.861 48 D CB 1.273 42.160 40.800 0.146 0.000 1.207 48 D HN -0.304 nan 8.370 nan 0.000 0.543 49 V N 4.052 124.059 119.914 0.155 0.000 2.361 49 V HA 0.359 4.469 4.120 -0.017 0.000 0.252 49 V C 0.105 176.266 176.094 0.112 0.000 0.986 49 V CA -0.450 61.960 62.300 0.183 0.000 1.033 49 V CB 0.290 32.224 31.823 0.185 0.000 1.282 49 V HN 0.718 nan 8.190 nan 0.000 0.514 50 T N -1.148 113.459 114.554 0.088 0.000 2.916 50 T HA 0.550 4.890 4.350 -0.017 0.000 0.292 50 T C -2.067 172.658 174.700 0.041 0.000 1.055 50 T CA -2.056 60.078 62.100 0.056 0.000 1.009 50 T CB 2.498 71.392 68.868 0.043 0.000 1.118 50 T HN 0.043 nan 8.240 nan 0.000 0.497 51 P HA -0.190 nan 4.420 nan 0.000 0.222 51 P C 1.716 179.020 177.300 0.005 0.000 1.155 51 P CA 2.022 65.131 63.100 0.016 0.000 0.890 51 P CB -0.317 31.388 31.700 0.010 0.000 0.790 52 G N -1.306 107.496 108.800 0.003 0.000 2.403 52 G HA2 -0.143 3.807 3.960 -0.017 0.000 0.216 52 G HA3 -0.143 3.807 3.960 -0.017 0.000 0.216 52 G C 0.503 175.392 174.900 -0.019 0.000 1.154 52 G CA 0.386 45.480 45.100 -0.009 0.000 0.784 52 G HN 0.432 nan 8.290 nan 0.000 0.538 53 S N 1.706 117.405 115.700 -0.002 0.000 3.116 53 S HA -0.049 4.411 4.470 -0.017 0.000 0.373 53 S C -0.342 174.207 174.600 -0.086 0.000 1.193 53 S CA 0.200 58.394 58.200 -0.009 0.000 0.972 53 S CB 0.948 64.181 63.200 0.055 0.000 0.671 53 S HN 0.213 nan 8.310 nan 0.000 0.488 54 P HA -0.086 nan 4.420 nan 0.000 0.225 54 P C 0.956 178.016 177.300 -0.401 0.000 1.156 54 P CA 1.067 64.006 63.100 -0.268 0.000 0.787 54 P CB -0.063 31.452 31.700 -0.309 0.000 0.802 55 H N -0.153 118.701 119.070 -0.359 0.000 2.363 55 H HA 0.064 4.610 4.556 -0.017 0.000 0.301 55 H C 2.275 177.139 175.328 -0.774 0.000 1.074 55 H CA 0.974 56.568 56.048 -0.757 0.000 1.354 55 H CB -0.409 28.701 29.762 -1.087 0.000 1.397 55 H HN 0.170 nan 8.280 nan 0.000 0.516 56 I N 0.771 121.166 120.570 -0.291 0.000 2.202 56 I HA -0.215 3.945 4.170 -0.017 0.000 0.242 56 I C 2.606 178.684 176.117 -0.065 0.000 1.091 56 I CA 0.978 62.221 61.300 -0.096 0.000 1.368 56 I CB -0.117 37.892 38.000 0.014 0.000 1.058 56 I HN 0.081 nan 8.210 nan 0.000 0.410 57 K N 0.838 121.183 120.400 -0.092 0.000 2.032 57 K HA -0.220 4.090 4.320 -0.017 0.000 0.209 57 K C 2.217 178.777 176.600 -0.067 0.000 1.048 57 K CA 1.742 57.987 56.287 -0.069 0.000 0.927 57 K CB -0.211 32.238 32.500 -0.085 0.000 0.712 57 K HN 0.326 nan 8.250 nan 0.000 0.441 58 A N 0.262 123.013 122.820 -0.116 0.000 1.877 58 A HA -0.228 4.082 4.320 -0.017 0.000 0.216 58 A C 1.934 179.524 177.584 0.011 0.000 1.186 58 A CA 1.958 53.946 52.037 -0.080 0.000 0.620 58 A CB -0.835 18.077 19.000 -0.146 0.000 0.822 58 A HN 0.437 nan 8.150 nan 0.000 0.443 59 H N -0.332 118.696 119.070 -0.070 0.000 2.457 59 H HA 0.039 4.584 4.556 -0.018 0.000 0.294 59 H C 2.103 177.493 175.328 0.104 0.000 1.064 59 H CA 1.297 57.404 56.048 0.098 0.000 1.330 59 H CB -0.501 29.440 29.762 0.299 0.000 1.395 59 H HN 0.361 nan 8.280 nan 0.000 0.541 60 G N 0.452 109.267 108.800 0.025 0.000 2.442 60 G HA2 -0.284 3.666 3.960 -0.017 0.000 0.219 60 G HA3 -0.284 3.666 3.960 -0.017 0.000 0.219 60 G C 1.580 176.462 174.900 -0.030 0.000 1.141 60 G CA 0.882 45.975 45.100 -0.011 0.000 0.763 60 G HN 0.409 nan 8.290 nan 0.000 0.554 61 K N 0.398 120.786 120.400 -0.020 0.000 2.057 61 K HA -0.002 4.308 4.320 -0.017 0.000 0.206 61 K C 2.531 179.125 176.600 -0.009 0.000 1.050 61 K CA 1.065 57.353 56.287 0.001 0.000 0.935 61 K CB -0.135 32.370 32.500 0.008 0.000 0.715 61 K HN 0.195 nan 8.250 nan 0.000 0.439 62 K N 0.739 121.108 120.400 -0.052 0.000 2.057 62 K HA -0.107 4.203 4.320 -0.017 0.000 0.207 62 K C 2.147 178.704 176.600 -0.071 0.000 1.049 62 K CA 1.225 57.483 56.287 -0.048 0.000 0.931 62 K CB -0.174 32.310 32.500 -0.026 0.000 0.714 62 K HN -0.057 nan 8.250 nan 0.000 0.440 63 V N 1.467 121.278 119.914 -0.172 0.000 2.295 63 V HA -0.243 3.867 4.120 -0.017 0.000 0.246 63 V C 2.240 178.340 176.094 0.010 0.000 1.049 63 V CA 1.490 63.747 62.300 -0.072 0.000 1.024 63 V CB -0.317 31.464 31.823 -0.069 0.000 0.648 63 V HN 0.350 nan 8.190 nan 0.000 0.447 64 M N 0.462 120.087 119.600 0.041 0.000 2.460 64 M HA -0.004 4.466 4.480 -0.017 0.000 0.263 64 M C 2.118 178.491 176.300 0.122 0.000 1.071 64 M CA 1.445 56.818 55.300 0.122 0.000 1.096 64 M CB -1.716 30.992 32.600 0.180 0.000 1.408 64 M HN 0.431 nan 8.290 nan 0.000 0.463 65 G N -0.485 108.359 108.800 0.074 0.000 2.464 65 G HA2 0.019 3.969 3.960 -0.017 0.000 0.217 65 G HA3 0.019 3.969 3.960 -0.017 0.000 0.217 65 G C 1.568 176.486 174.900 0.029 0.000 1.138 65 G CA 0.718 45.859 45.100 0.069 0.000 0.793 65 G HN 0.530 nan 8.290 nan 0.000 0.539 66 G N 1.272 110.083 108.800 0.017 0.000 2.402 66 G HA2 -0.111 3.839 3.960 -0.017 0.000 0.216 66 G HA3 -0.111 3.839 3.960 -0.017 0.000 0.216 66 G C 1.630 176.501 174.900 -0.049 0.000 1.162 66 G CA 0.749 45.846 45.100 -0.005 0.000 0.777 66 G HN 0.277 nan 8.290 nan 0.000 0.539 67 I N 2.046 122.583 120.570 -0.055 0.000 2.179 67 I HA -0.114 4.046 4.170 -0.017 0.000 0.242 67 I C 3.265 179.213 176.117 -0.282 0.000 1.088 67 I CA 1.141 62.368 61.300 -0.122 0.000 1.357 67 I CB -1.441 36.501 38.000 -0.096 0.000 1.051 67 I HN 0.252 nan 8.210 nan 0.000 0.409 68 A N 0.824 123.470 122.820 -0.290 0.000 1.940 68 A HA -0.226 4.084 4.320 -0.017 0.000 0.219 68 A C 2.354 179.827 177.584 -0.186 0.000 1.176 68 A CA 1.719 53.562 52.037 -0.323 0.000 0.631 68 A CB -0.950 18.089 19.000 0.064 0.000 0.814 68 A HN 0.404 nan 8.150 nan 0.000 0.446 69 L N -0.224 120.946 121.223 -0.089 0.000 1.994 69 L HA -0.065 4.265 4.340 -0.017 0.000 0.208 69 L C 2.683 179.518 176.870 -0.059 0.000 1.071 69 L CA 2.377 57.186 54.840 -0.052 0.000 0.745 69 L CB -0.863 41.180 42.059 -0.026 0.000 0.892 69 L HN 0.331 nan 8.230 nan 0.000 0.431 70 A N -0.986 121.801 122.820 -0.055 0.000 1.908 70 A HA -0.184 4.126 4.320 -0.017 0.000 0.218 70 A C 2.281 179.924 177.584 0.098 0.000 1.181 70 A CA 2.145 54.187 52.037 0.008 0.000 0.627 70 A CB -1.250 17.726 19.000 -0.040 0.000 0.818 70 A HN 0.352 nan 8.150 nan 0.000 0.445 71 V N 0.886 120.775 119.914 -0.041 0.000 2.407 71 V HA -0.246 3.864 4.120 -0.017 0.000 0.248 71 V C 2.946 178.954 176.094 -0.145 0.000 1.055 71 V CA 2.401 64.557 62.300 -0.241 0.000 1.049 71 V CB -0.820 30.598 31.823 -0.674 0.000 0.662 71 V HN 0.839 nan 8.190 nan 0.000 0.455 72 S N -0.824 114.811 115.700 -0.108 0.000 2.461 72 S HA -0.042 4.418 4.470 -0.017 0.000 0.228 72 S C 1.404 175.989 174.600 -0.026 0.000 1.005 72 S CA 0.541 58.708 58.200 -0.055 0.000 0.942 72 S CB -0.110 63.069 63.200 -0.035 0.000 0.776 72 S HN 0.502 nan 8.310 nan 0.000 0.514 73 K N 0.936 121.328 120.400 -0.014 0.000 2.593 73 K HA 0.402 4.712 4.320 -0.017 0.000 0.208 73 K C 0.913 177.525 176.600 0.019 0.000 1.051 73 K CA -0.206 56.080 56.287 -0.002 0.000 1.111 73 K CB -0.185 32.310 32.500 -0.010 0.000 0.849 73 K HN 0.423 nan 8.250 nan 0.000 0.479 74 I N 1.154 121.746 120.570 0.037 0.000 2.657 74 I HA -0.251 3.909 4.170 -0.017 0.000 0.261 74 I C 0.699 176.844 176.117 0.048 0.000 1.212 74 I CA 1.331 62.682 61.300 0.084 0.000 1.453 74 I CB 0.321 38.353 38.000 0.053 0.000 1.092 74 I HN 0.111 nan 8.210 nan 0.000 0.452 75 D N 0.351 120.763 120.400 0.020 0.000 2.317 75 D HA -0.055 4.575 4.640 -0.017 0.000 0.211 75 D C 0.360 176.665 176.300 0.007 0.000 0.966 75 D CA 0.932 54.940 54.000 0.012 0.000 0.876 75 D CB 0.133 40.936 40.800 0.004 0.000 0.927 75 D HN 0.331 nan 8.370 nan 0.000 0.519 76 D N 0.119 120.521 120.400 0.004 0.000 2.584 76 D HA 0.074 4.704 4.640 -0.017 0.000 0.238 76 D C 1.115 177.404 176.300 -0.017 0.000 1.302 76 D CA -0.176 53.820 54.000 -0.007 0.000 0.884 76 D CB 0.305 41.100 40.800 -0.007 0.000 1.456 76 D HN -0.074 nan 8.370 nan 0.000 0.528 77 L N 1.817 123.024 121.223 -0.027 0.000 2.056 77 L HA -0.075 4.255 4.340 -0.017 0.000 0.207 77 L C 2.582 179.412 176.870 -0.066 0.000 1.078 77 L CA 0.856 55.661 54.840 -0.058 0.000 0.749 77 L CB -0.170 41.831 42.059 -0.098 0.000 0.901 77 L HN 0.263 nan 8.230 nan 0.000 0.433 78 K N 0.051 120.417 120.400 -0.056 0.000 2.034 78 K HA -0.231 4.079 4.320 -0.017 0.000 0.214 78 K C 1.983 178.559 176.600 -0.040 0.000 1.051 78 K CA 2.358 58.615 56.287 -0.051 0.000 0.931 78 K CB -0.157 32.321 32.500 -0.036 0.000 0.715 78 K HN 0.203 nan 8.250 nan 0.000 0.446 79 T N -0.375 114.162 114.554 -0.028 0.000 2.777 79 T HA -0.057 4.283 4.350 -0.017 0.000 0.266 79 T C 1.782 176.469 174.700 -0.022 0.000 1.040 79 T CA 1.249 63.337 62.100 -0.020 0.000 1.141 79 T CB -0.466 68.394 68.868 -0.013 0.000 0.868 79 T HN 0.549 nan 8.240 nan 0.000 0.444 80 G N 1.010 109.794 108.800 -0.027 0.000 2.448 80 G HA2 -0.051 3.899 3.960 -0.017 0.000 0.219 80 G HA3 -0.051 3.899 3.960 -0.017 0.000 0.219 80 G C 1.147 176.026 174.900 -0.035 0.000 1.127 80 G CA 0.410 45.494 45.100 -0.027 0.000 0.766 80 G HN 0.483 nan 8.290 nan 0.000 0.552 81 L N -0.371 120.820 121.223 -0.052 0.000 2.857 81 L HA 0.337 4.667 4.340 -0.017 0.000 0.249 81 L C 2.134 178.974 176.870 -0.049 0.000 1.172 81 L CA -0.375 54.427 54.840 -0.063 0.000 0.980 81 L CB 0.212 42.202 42.059 -0.115 0.000 1.299 81 L HN 0.102 nan 8.230 nan 0.000 0.535 82 M N 0.872 120.452 119.600 -0.034 0.000 2.088 82 M HA -0.259 4.211 4.480 -0.017 0.000 0.256 82 M C 2.025 178.318 176.300 -0.011 0.000 1.071 82 M CA 2.117 57.403 55.300 -0.023 0.000 1.097 82 M CB -0.202 32.392 32.600 -0.011 0.000 1.315 82 M HN 0.195 nan 8.290 nan 0.000 0.406 83 E N -0.648 119.552 120.200 0.001 0.000 2.110 83 E HA -0.185 4.155 4.350 -0.017 0.000 0.193 83 E C 2.106 178.723 176.600 0.028 0.000 0.988 83 E CA 1.405 57.813 56.400 0.014 0.000 0.804 83 E CB -0.334 29.377 29.700 0.018 0.000 0.745 83 E HN 0.519 nan 8.360 nan 0.000 0.458 84 L N 0.599 121.847 121.223 0.041 0.000 2.131 84 L HA -0.177 4.153 4.340 -0.017 0.000 0.210 84 L C 2.651 179.625 176.870 0.173 0.000 1.092 84 L CA 0.659 55.572 54.840 0.121 0.000 0.759 84 L CB -0.245 41.868 42.059 0.091 0.000 0.903 84 L HN 0.121 nan 8.230 nan 0.000 0.435 85 S N -0.158 115.564 115.700 0.036 0.000 2.345 85 S HA -0.236 4.224 4.470 -0.017 0.000 0.220 85 S C 1.900 176.444 174.600 -0.094 0.000 1.031 85 S CA 1.610 59.807 58.200 -0.005 0.000 0.996 85 S CB -0.038 63.131 63.200 -0.052 0.000 0.882 85 S HN 0.418 nan 8.310 nan 0.000 0.445 86 E N 1.160 121.301 120.200 -0.099 0.000 2.097 86 E HA -0.235 4.105 4.350 -0.017 0.000 0.196 86 E C 2.156 178.675 176.600 -0.136 0.000 1.000 86 E CA 1.978 58.292 56.400 -0.144 0.000 0.804 86 E CB -0.483 29.223 29.700 0.010 0.000 0.740 86 E HN 0.709 nan 8.360 nan 0.000 0.454 87 Q N -1.067 118.704 119.800 -0.049 0.000 2.050 87 Q HA -0.233 4.097 4.340 -0.017 0.000 0.202 87 Q C 1.865 177.777 176.000 -0.147 0.000 0.980 87 Q CA 2.020 57.777 55.803 -0.077 0.000 0.840 87 Q CB -0.219 28.475 28.738 -0.073 0.000 0.898 87 Q HN 0.511 nan 8.270 nan 0.000 0.424 88 H N -0.616 118.428 119.070 -0.044 0.000 2.423 88 H HA 0.037 4.585 4.556 -0.014 0.000 0.297 88 H C 1.780 177.026 175.328 -0.136 0.000 1.075 88 H CA 1.369 57.425 56.048 0.014 0.000 1.342 88 H CB -0.026 29.884 29.762 0.246 0.000 1.395 88 H HN 0.449 nan 8.280 nan 0.000 0.530 89 A N 0.061 122.628 122.820 -0.422 0.000 1.854 89 A HA -0.120 4.190 4.320 -0.017 0.000 0.214 89 A C 1.413 178.651 177.584 -0.577 0.000 1.192 89 A CA 1.332 52.747 52.037 -1.037 0.000 0.611 89 A CB -0.436 17.456 19.000 -1.847 0.000 0.832 89 A HN 0.371 nan 8.150 nan 0.000 0.442 90 Y N -0.868 119.315 120.300 -0.195 0.000 2.479 90 Y HA 0.208 4.750 4.550 -0.014 0.000 0.283 90 Y C 2.192 178.039 175.900 -0.087 0.000 1.109 90 Y CA 0.729 58.755 58.100 -0.123 0.000 1.239 90 Y CB -0.112 38.285 38.460 -0.106 0.000 1.108 90 Y HN 0.264 nan 8.280 nan 0.000 0.548 91 K N 0.468 120.892 120.400 0.040 0.000 2.141 91 K HA 0.076 4.386 4.320 -0.017 0.000 0.202 91 K C 1.429 178.000 176.600 -0.047 0.000 1.045 91 K CA 0.815 57.099 56.287 -0.006 0.000 0.971 91 K CB -0.104 32.380 32.500 -0.026 0.000 0.795 91 K HN 0.268 nan 8.250 nan 0.000 0.459 92 L N 0.469 121.642 121.223 -0.084 0.000 2.477 92 L HA 0.201 4.531 4.340 -0.017 0.000 0.220 92 L C 0.233 177.086 176.870 -0.029 0.000 1.106 92 L CA -0.072 54.710 54.840 -0.097 0.000 0.851 92 L CB -0.038 41.915 42.059 -0.177 0.000 0.994 92 L HN 0.120 nan 8.230 nan 0.000 0.462 93 R N 0.529 121.024 120.500 -0.009 0.000 3.251 93 R HA -0.135 4.195 4.340 -0.017 0.000 0.249 93 R C -0.589 175.770 176.300 0.098 0.000 0.949 93 R CA -0.053 56.077 56.100 0.051 0.000 0.645 93 R CB -2.184 28.156 30.300 0.067 0.000 1.065 93 R HN 0.097 nan 8.270 nan 0.000 0.452 94 V N 1.449 121.374 119.914 0.018 0.000 2.488 94 V HA 0.022 4.132 4.120 -0.017 0.000 0.277 94 V C 1.126 177.137 176.094 -0.139 0.000 1.046 94 V CA -0.259 61.863 62.300 -0.296 0.000 0.986 94 V CB 1.394 32.998 31.823 -0.365 0.000 0.989 94 V HN 0.227 nan 8.190 nan 0.000 0.475 95 D N 8.136 128.439 120.400 -0.161 0.000 2.458 95 D HA 0.033 4.663 4.640 -0.017 0.000 0.243 95 D C -1.251 174.786 176.300 -0.438 0.000 1.146 95 D CA -1.133 52.791 54.000 -0.127 0.000 0.877 95 D CB 1.881 42.672 40.800 -0.015 0.000 1.176 95 D HN 0.312 nan 8.370 nan 0.000 0.461 96 P HA -0.112 nan 4.420 nan 0.000 0.222 96 P C 0.959 177.961 177.300 -0.495 0.000 1.147 96 P CA 0.612 63.271 63.100 -0.734 0.000 0.790 96 P CB 0.133 31.338 31.700 -0.826 0.000 0.780 97 A N 0.547 123.165 122.820 -0.338 0.000 2.070 97 A HA -0.174 4.136 4.320 -0.017 0.000 0.220 97 A C 1.897 179.324 177.584 -0.262 0.000 1.159 97 A CA 1.574 53.478 52.037 -0.222 0.000 0.656 97 A CB -1.556 17.359 19.000 -0.141 0.000 0.800 97 A HN 0.282 nan 8.150 nan 0.000 0.453 98 N N -1.264 117.188 118.700 -0.413 0.000 2.463 98 N HA 0.043 4.773 4.740 -0.017 0.000 0.181 98 N C 0.897 176.195 175.510 -0.353 0.000 1.078 98 N CA 0.599 53.421 53.050 -0.379 0.000 0.902 98 N CB -0.193 38.069 38.487 -0.374 0.000 0.970 98 N HN 0.418 nan 8.380 nan 0.000 0.451 99 F N 2.093 121.939 119.950 -0.174 0.000 2.126 99 F HA -0.176 4.336 4.527 -0.026 0.000 0.299 99 F C 2.266 177.990 175.800 -0.127 0.000 1.096 99 F CA 0.987 58.890 58.000 -0.162 0.000 1.255 99 F CB -0.529 38.356 39.000 -0.192 0.000 0.997 99 F HN 0.120 nan 8.300 nan 0.000 0.479 100 K N 0.486 120.907 120.400 0.036 0.000 2.148 100 K HA -0.119 4.191 4.320 -0.017 0.000 0.204 100 K C 1.993 178.573 176.600 -0.033 0.000 1.050 100 K CA 1.749 58.038 56.287 0.004 0.000 0.942 100 K CB -0.740 31.749 32.500 -0.019 0.000 0.724 100 K HN 0.263 nan 8.250 nan 0.000 0.446 101 I N 1.212 121.695 120.570 -0.143 0.000 2.142 101 I HA -0.257 3.903 4.170 -0.017 0.000 0.240 101 I C 2.462 178.496 176.117 -0.138 0.000 1.078 101 I CA 0.796 61.913 61.300 -0.304 0.000 1.343 101 I CB -0.298 37.346 38.000 -0.593 0.000 1.046 101 I HN 0.144 nan 8.210 nan 0.000 0.405 102 L N 1.120 122.302 121.223 -0.067 0.000 2.083 102 L HA -0.220 4.110 4.340 -0.017 0.000 0.209 102 L C 1.932 178.831 176.870 0.048 0.000 1.083 102 L CA 1.969 56.823 54.840 0.023 0.000 0.752 102 L CB -1.038 41.061 42.059 0.067 0.000 0.899 102 L HN 0.230 nan 8.230 nan 0.000 0.433 103 N N -1.798 116.936 118.700 0.056 0.000 2.120 103 N HA -0.278 4.452 4.740 -0.017 0.000 0.188 103 N C 1.854 177.421 175.510 0.096 0.000 1.024 103 N CA 1.160 54.250 53.050 0.068 0.000 0.852 103 N CB -0.233 38.292 38.487 0.064 0.000 1.003 103 N HN 0.516 nan 8.380 nan 0.000 0.424 104 H N 0.480 119.566 119.070 0.027 0.000 2.387 104 H HA 0.008 4.563 4.556 -0.002 0.000 0.299 104 H C 1.887 177.253 175.328 0.065 0.000 1.090 104 H CA 1.398 57.481 56.048 0.057 0.000 1.332 104 H CB -0.389 29.411 29.762 0.063 0.000 1.386 104 H HN 0.217 nan 8.280 nan 0.000 0.516 105 C N -0.071 119.202 119.300 -0.045 0.000 2.440 105 C HA -0.030 4.420 4.460 -0.017 0.000 0.278 105 C C 2.904 177.845 174.990 -0.081 0.000 1.295 105 C CA 0.827 59.804 59.018 -0.068 0.000 1.738 105 C CB -0.991 26.786 27.740 0.063 0.000 1.987 105 C HN 0.602 nan 8.230 nan 0.000 0.492 106 I N 0.587 121.134 120.570 -0.038 0.000 2.226 106 I HA -0.206 3.954 4.170 -0.017 0.000 0.245 106 I C 2.387 178.433 176.117 -0.118 0.000 1.100 106 I CA 1.492 62.771 61.300 -0.034 0.000 1.374 106 I CB -0.364 37.648 38.000 0.021 0.000 1.057 106 I HN 0.333 nan 8.210 nan 0.000 0.413 107 L N -0.247 120.891 121.223 -0.141 0.000 2.046 107 L HA -0.195 4.135 4.340 -0.017 0.000 0.208 107 L C 2.582 179.250 176.870 -0.337 0.000 1.077 107 L CA 0.986 55.670 54.840 -0.261 0.000 0.747 107 L CB -0.565 41.438 42.059 -0.094 0.000 0.896 107 L HN 0.087 nan 8.230 nan 0.000 0.432 108 V N -0.651 119.101 119.914 -0.271 0.000 2.295 108 V HA -0.247 3.863 4.120 -0.017 0.000 0.246 108 V C 2.441 178.436 176.094 -0.165 0.000 1.049 108 V CA 1.513 63.686 62.300 -0.213 0.000 1.024 108 V CB -0.145 31.545 31.823 -0.223 0.000 0.648 108 V HN 0.173 nan 8.190 nan 0.000 0.447 109 V N 0.011 119.842 119.914 -0.139 0.000 2.255 109 V HA -0.305 3.805 4.120 -0.017 0.000 0.247 109 V C 2.204 178.237 176.094 -0.101 0.000 1.051 109 V CA 2.466 64.711 62.300 -0.092 0.000 1.018 109 V CB -0.566 31.228 31.823 -0.048 0.000 0.641 109 V HN 0.448 nan 8.190 nan 0.000 0.445 110 I N 0.072 120.544 120.570 -0.163 0.000 2.335 110 I HA -0.270 3.890 4.170 -0.017 0.000 0.251 110 I C 2.660 178.664 176.117 -0.189 0.000 1.129 110 I CA 1.882 63.090 61.300 -0.154 0.000 1.402 110 I CB -0.410 37.337 38.000 -0.421 0.000 1.069 110 I HN 0.347 nan 8.210 nan 0.000 0.424 111 S N 0.119 115.625 115.700 -0.322 0.000 2.406 111 S HA -0.157 4.303 4.470 -0.017 0.000 0.228 111 S C 2.166 176.751 174.600 -0.025 0.000 1.020 111 S CA 1.887 60.012 58.200 -0.125 0.000 0.965 111 S CB -0.368 62.798 63.200 -0.056 0.000 0.798 111 S HN 0.639 nan 8.310 nan 0.000 0.488 112 T N -0.467 114.050 114.554 -0.062 0.000 2.904 112 T HA 0.074 4.414 4.350 -0.017 0.000 0.267 112 T C 1.824 176.458 174.700 -0.110 0.000 1.059 112 T CA 0.998 63.061 62.100 -0.061 0.000 1.137 112 T CB -0.332 68.496 68.868 -0.066 0.000 0.879 112 T HN 0.383 nan 8.240 nan 0.000 0.467 113 M N -0.188 119.315 119.600 -0.162 0.000 2.334 113 M HA 0.294 4.764 4.480 -0.017 0.000 0.266 113 M C -0.036 175.870 176.300 -0.657 0.000 1.082 113 M CA 0.966 56.010 55.300 -0.428 0.000 1.141 113 M CB 0.258 32.536 32.600 -0.536 0.000 1.380 113 M HN 0.192 nan 8.290 nan 0.000 0.440 114 F N -0.057 119.866 119.950 -0.046 0.000 2.542 114 F HA 0.310 4.826 4.527 -0.018 0.000 0.323 114 F C -1.742 174.086 175.800 0.047 0.000 1.411 114 F CA -2.046 55.951 58.000 -0.007 0.000 1.124 114 F CB -0.076 38.918 39.000 -0.009 0.000 1.331 114 F HN -0.091 nan 8.300 nan 0.000 0.560 115 P HA -0.241 nan 4.420 nan 0.000 0.218 115 P C 1.747 179.143 177.300 0.161 0.000 1.148 115 P CA 1.364 64.552 63.100 0.147 0.000 0.822 115 P CB 0.521 32.266 31.700 0.074 0.000 0.784 116 K N 0.618 121.103 120.400 0.143 0.000 2.062 116 K HA -0.129 4.181 4.320 -0.017 0.000 0.205 116 K C 1.745 178.426 176.600 0.134 0.000 1.051 116 K CA 1.440 57.797 56.287 0.117 0.000 0.941 116 K CB -0.104 32.451 32.500 0.092 0.000 0.719 116 K HN -0.038 nan 8.250 nan 0.000 0.440 117 E N -0.129 120.182 120.200 0.186 0.000 2.112 117 E HA -0.054 4.286 4.350 -0.017 0.000 0.190 117 E C 0.452 177.168 176.600 0.194 0.000 0.979 117 E CA 0.369 56.861 56.400 0.154 0.000 0.814 117 E CB -0.245 29.524 29.700 0.115 0.000 0.762 117 E HN 0.126 nan 8.360 nan 0.000 0.460 118 F N 3.001 122.993 119.950 0.070 0.000 2.662 118 F HA 0.070 4.585 4.527 -0.021 0.000 0.365 118 F C 0.376 176.222 175.800 0.076 0.000 1.222 118 F CA -0.460 57.575 58.000 0.058 0.000 1.315 118 F CB -0.968 38.063 39.000 0.052 0.000 1.711 118 F HN -0.178 nan 8.300 nan 0.000 0.651 119 T N 1.120 115.625 114.554 -0.083 0.000 2.788 119 T HA 0.212 4.552 4.350 -0.017 0.000 0.287 119 T C -1.482 173.097 174.700 -0.201 0.000 1.007 119 T CA -1.398 60.646 62.100 -0.094 0.000 1.005 119 T CB 1.001 69.842 68.868 -0.045 0.000 1.012 119 T HN 0.164 nan 8.240 nan 0.000 0.530 120 P HA -0.039 nan 4.420 nan 0.000 0.218 120 P C 1.033 178.253 177.300 -0.133 0.000 1.149 120 P CA 1.051 64.074 63.100 -0.128 0.000 0.817 120 P CB 0.048 31.698 31.700 -0.083 0.000 0.785 121 E N 0.410 120.553 120.200 -0.094 0.000 2.153 121 E HA -0.091 4.249 4.350 -0.017 0.000 0.194 121 E C 2.191 178.750 176.600 -0.068 0.000 0.988 121 E CA 1.501 57.859 56.400 -0.069 0.000 0.811 121 E CB -1.129 28.544 29.700 -0.044 0.000 0.746 121 E HN 0.235 nan 8.360 nan 0.000 0.466 122 A N -0.020 122.739 122.820 -0.102 0.000 1.930 122 A HA -0.145 4.165 4.320 -0.017 0.000 0.215 122 A C 2.021 179.555 177.584 -0.085 0.000 1.176 122 A CA 1.496 53.489 52.037 -0.073 0.000 0.632 122 A CB -0.707 18.260 19.000 -0.056 0.000 0.819 122 A HN 0.445 nan 8.150 nan 0.000 0.445 123 H N -0.963 117.812 119.070 -0.490 0.000 2.290 123 H HA -0.126 4.418 4.556 -0.021 0.000 0.298 123 H C 2.105 177.375 175.328 -0.097 0.000 1.087 123 H CA 1.658 57.394 56.048 -0.520 0.000 1.291 123 H CB 0.050 29.373 29.762 -0.731 0.000 1.369 123 H HN 0.221 nan 8.280 nan 0.000 0.492 124 V N 0.006 119.912 119.914 -0.015 0.000 2.343 124 V HA -0.231 3.879 4.120 -0.017 0.000 0.247 124 V C 2.181 178.315 176.094 0.067 0.000 1.051 124 V CA 2.342 64.634 62.300 -0.013 0.000 1.036 124 V CB -0.394 31.387 31.823 -0.070 0.000 0.654 124 V HN 0.484 nan 8.190 nan 0.000 0.451 125 S N -0.020 115.719 115.700 0.064 0.000 2.368 125 S HA -0.118 4.342 4.470 -0.017 0.000 0.224 125 S C 1.719 176.415 174.600 0.159 0.000 1.029 125 S CA 1.645 59.895 58.200 0.084 0.000 0.988 125 S CB -0.398 62.828 63.200 0.043 0.000 0.838 125 S HN 0.535 nan 8.310 nan 0.000 0.462 126 L N 2.348 123.692 121.223 0.201 0.000 2.046 126 L HA -0.093 4.237 4.340 -0.017 0.000 0.208 126 L C 1.869 178.943 176.870 0.340 0.000 1.077 126 L CA 1.910 56.931 54.840 0.302 0.000 0.747 126 L CB -0.789 41.494 42.059 0.372 0.000 0.896 126 L HN 0.165 nan 8.230 nan 0.000 0.432 127 D N -0.685 119.901 120.400 0.310 0.000 2.117 127 D HA -0.217 4.413 4.640 -0.017 0.000 0.197 127 D C 2.113 178.514 176.300 0.168 0.000 0.987 127 D CA 1.484 55.639 54.000 0.259 0.000 0.829 127 D CB 0.051 41.019 40.800 0.279 0.000 0.961 127 D HN 0.325 nan 8.370 nan 0.000 0.460 128 K N -0.953 119.539 120.400 0.152 0.000 2.097 128 K HA -0.106 4.204 4.320 -0.017 0.000 0.205 128 K C 2.022 178.694 176.600 0.121 0.000 1.050 128 K CA 0.825 57.176 56.287 0.106 0.000 0.938 128 K CB -0.293 32.261 32.500 0.090 0.000 0.718 128 K HN 0.199 nan 8.250 nan 0.000 0.442 129 F N 1.894 121.858 119.950 0.023 0.000 2.075 129 F HA -0.139 4.381 4.527 -0.013 0.000 0.297 129 F C 1.696 177.488 175.800 -0.014 0.000 1.113 129 F CA 1.328 59.326 58.000 -0.004 0.000 1.218 129 F CB -0.330 38.669 39.000 -0.002 0.000 0.984 129 F HN -0.137 nan 8.300 nan 0.000 0.472 130 L N -0.404 120.765 121.223 -0.091 0.000 2.131 130 L HA -0.214 4.116 4.340 -0.017 0.000 0.210 130 L C 2.445 179.207 176.870 -0.179 0.000 1.092 130 L CA 1.300 56.012 54.840 -0.213 0.000 0.759 130 L CB -0.933 41.128 42.059 0.004 0.000 0.903 130 L HN 0.145 nan 8.230 nan 0.000 0.435 131 S N 0.060 115.708 115.700 -0.086 0.000 2.383 131 S HA -0.084 4.376 4.470 -0.017 0.000 0.227 131 S C 2.073 176.593 174.600 -0.133 0.000 1.026 131 S CA 1.079 59.234 58.200 -0.075 0.000 0.981 131 S CB -0.411 62.775 63.200 -0.024 0.000 0.818 131 S HN 0.603 nan 8.310 nan 0.000 0.472 132 G N 1.392 110.094 108.800 -0.164 0.000 2.418 132 G HA2 -0.158 3.792 3.960 -0.017 0.000 0.217 132 G HA3 -0.158 3.792 3.960 -0.017 0.000 0.217 132 G C 1.444 176.181 174.900 -0.272 0.000 1.158 132 G CA 0.942 45.932 45.100 -0.184 0.000 0.771 132 G HN 0.414 nan 8.290 nan 0.000 0.545 133 V N 1.486 121.152 119.914 -0.413 0.000 2.343 133 V HA -0.127 3.983 4.120 -0.017 0.000 0.247 133 V C 3.327 179.194 176.094 -0.378 0.000 1.051 133 V CA 2.036 64.078 62.300 -0.431 0.000 1.036 133 V CB -0.810 30.691 31.823 -0.536 0.000 0.654 133 V HN 0.482 nan 8.190 nan 0.000 0.451 134 A N -0.304 122.329 122.820 -0.311 0.000 1.877 134 A HA -0.176 4.134 4.320 -0.017 0.000 0.216 134 A C 2.156 179.571 177.584 -0.282 0.000 1.186 134 A CA 1.713 53.569 52.037 -0.302 0.000 0.620 134 A CB -0.611 18.325 19.000 -0.106 0.000 0.822 134 A HN 0.380 nan 8.150 nan 0.000 0.443 135 L N -0.415 120.695 121.223 -0.189 0.000 2.012 135 L HA -0.166 4.164 4.340 -0.017 0.000 0.210 135 L C 2.990 179.764 176.870 -0.160 0.000 1.073 135 L CA 2.091 56.847 54.840 -0.140 0.000 0.748 135 L CB -1.556 40.443 42.059 -0.099 0.000 0.891 135 L HN 0.446 nan 8.230 nan 0.000 0.431 136 A N -0.846 121.858 122.820 -0.195 0.000 1.902 136 A HA -0.183 4.127 4.320 -0.017 0.000 0.217 136 A C 2.330 179.788 177.584 -0.209 0.000 1.181 136 A CA 1.529 53.461 52.037 -0.175 0.000 0.623 136 A CB -0.680 18.211 19.000 -0.181 0.000 0.818 136 A HN 0.421 nan 8.150 nan 0.000 0.443 137 L N -0.960 120.041 121.223 -0.369 0.000 2.141 137 L HA -0.155 4.175 4.340 -0.017 0.000 0.209 137 L C 2.861 179.588 176.870 -0.238 0.000 1.094 137 L CA 0.893 55.444 54.840 -0.483 0.000 0.763 137 L CB -0.396 40.981 42.059 -1.137 0.000 0.908 137 L HN 0.450 nan 8.230 nan 0.000 0.437 138 A N -0.581 122.122 122.820 -0.194 0.000 2.167 138 A HA -0.152 4.158 4.320 -0.017 0.000 0.214 138 A C 2.030 179.723 177.584 0.182 0.000 1.151 138 A CA 0.924 52.981 52.037 0.034 0.000 0.735 138 A CB -0.230 18.724 19.000 -0.075 0.000 0.802 138 A HN 0.342 nan 8.150 nan 0.000 0.467 139 E N 0.934 121.168 120.200 0.056 0.000 2.108 139 E HA -0.222 4.118 4.350 -0.017 0.000 0.203 139 E C 1.637 178.277 176.600 0.066 0.000 1.022 139 E CA 1.628 58.053 56.400 0.041 0.000 0.823 139 E CB -0.104 29.590 29.700 -0.011 0.000 0.744 139 E HN 0.414 nan 8.360 nan 0.000 0.456 140 R N -0.468 120.050 120.500 0.031 0.000 2.320 140 R HA 0.033 4.363 4.340 -0.017 0.000 0.211 140 R C 1.467 177.676 176.300 -0.153 0.000 0.931 140 R CA 0.178 56.241 56.100 -0.062 0.000 1.071 140 R CB -0.374 29.825 30.300 -0.169 0.000 1.025 140 R HN 0.403 nan 8.270 nan 0.000 0.495 141 Y N 1.318 121.568 120.300 -0.084 0.000 2.293 141 Y HA -0.168 4.381 4.550 -0.001 0.000 0.291 141 Y C 1.322 177.247 175.900 0.042 0.000 1.137 141 Y CA 1.041 59.109 58.100 -0.053 0.000 1.202 141 Y CB 0.260 38.711 38.460 -0.016 0.000 0.990 141 Y HN 0.089 nan 8.280 nan 0.000 0.537 142 R N 0.000 120.607 120.500 0.178 0.000 2.786 142 R HA 0.000 4.330 4.340 -0.017 0.000 0.208 142 R CA 0.000 56.181 56.100 0.136 0.000 0.921 142 R CB 0.000 30.372 30.300 0.120 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535