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 1ibm_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 3.056 124.276 121.223 -0.004 0.000 2.407 2 L HA 0.223 4.563 4.340 -0.000 0.000 0.282 2 L C 1.700 178.567 176.870 -0.005 0.000 1.110 2 L CA 0.428 55.264 54.840 -0.006 0.000 0.863 2 L CB 0.856 42.909 42.059 -0.010 0.000 1.207 2 L HN 1.010 nan 8.230 nan 0.000 0.454 3 T N -0.539 114.012 114.554 -0.005 0.000 2.622 3 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 3 T C 0.635 175.336 174.700 0.001 0.000 1.047 3 T CA 1.082 63.181 62.100 -0.002 0.000 1.159 3 T CB -0.056 68.810 68.868 -0.004 0.000 0.863 3 T HN 0.515 nan 8.240 nan 0.000 0.422 4 D N 1.881 122.279 120.400 -0.003 0.000 2.408 4 D HA 0.429 5.069 4.640 -0.000 0.000 0.261 4 D C -2.109 174.188 176.300 -0.005 0.000 1.190 4 D CA -2.537 51.465 54.000 0.003 0.000 0.910 4 D CB 1.682 42.482 40.800 -0.000 0.000 1.097 4 D HN -0.032 nan 8.370 nan 0.000 0.522 5 P HA -0.201 nan 4.420 nan 0.000 0.215 5 P C 1.655 178.932 177.300 -0.039 0.000 1.163 5 P CA 0.615 63.707 63.100 -0.014 0.000 0.894 5 P CB 0.213 31.916 31.700 0.004 0.000 0.791 6 I N -0.722 119.831 120.570 -0.028 0.000 2.185 6 I HA -0.280 3.890 4.170 -0.000 0.000 0.246 6 I C 2.150 178.207 176.117 -0.099 0.000 1.088 6 I CA 2.040 63.281 61.300 -0.098 0.000 1.347 6 I CB -1.718 36.233 38.000 -0.081 0.000 1.041 6 I HN -0.073 nan 8.210 nan 0.000 0.415 7 A N 0.264 123.045 122.820 -0.065 0.000 1.855 7 A HA -0.263 4.057 4.320 -0.000 0.000 0.215 7 A C 2.127 179.666 177.584 -0.075 0.000 1.191 7 A CA 1.919 53.913 52.037 -0.072 0.000 0.613 7 A CB -0.902 18.067 19.000 -0.052 0.000 0.829 7 A HN 0.428 nan 8.150 nan 0.000 0.442 8 D N -0.575 119.790 120.400 -0.058 0.000 2.172 8 D HA -0.254 4.386 4.640 -0.000 0.000 0.196 8 D C 1.852 178.113 176.300 -0.065 0.000 0.999 8 D CA 2.074 56.042 54.000 -0.053 0.000 0.856 8 D CB -0.220 40.557 40.800 -0.039 0.000 0.934 8 D HN 0.513 nan 8.370 nan 0.000 0.453 9 M N -0.598 118.952 119.600 -0.083 0.000 2.073 9 M HA -0.073 4.407 4.480 -0.000 0.000 0.259 9 M C 2.154 178.387 176.300 -0.111 0.000 1.079 9 M CA 1.181 56.423 55.300 -0.098 0.000 1.131 9 M CB -0.251 32.272 32.600 -0.128 0.000 1.316 9 M HN 0.070 nan 8.290 nan 0.000 0.415 10 L N 0.111 121.256 121.223 -0.130 0.000 2.064 10 L HA -0.302 4.038 4.340 -0.000 0.000 0.216 10 L C 2.368 179.155 176.870 -0.139 0.000 1.077 10 L CA 2.072 56.824 54.840 -0.146 0.000 0.766 10 L CB -1.383 40.585 42.059 -0.152 0.000 0.890 10 L HN 0.489 nan 8.230 nan 0.000 0.435 11 T N -1.181 113.304 114.554 -0.116 0.000 2.701 11 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 11 T C 1.946 176.591 174.700 -0.092 0.000 1.040 11 T CA 1.094 63.130 62.100 -0.105 0.000 1.147 11 T CB -0.196 68.621 68.868 -0.084 0.000 0.865 11 T HN 0.246 nan 8.240 nan 0.000 0.426 12 R N 0.327 120.782 120.500 -0.076 0.000 2.226 12 R HA -0.030 4.310 4.340 -0.000 0.000 0.246 12 R C 2.114 178.370 176.300 -0.073 0.000 1.161 12 R CA 1.072 57.135 56.100 -0.061 0.000 0.997 12 R CB -0.473 29.801 30.300 -0.044 0.000 0.870 12 R HN 0.464 nan 8.270 nan 0.000 0.465 13 I N -0.854 119.659 120.570 -0.095 0.000 2.385 13 I HA -0.137 4.033 4.170 -0.000 0.000 0.244 13 I C 2.519 178.559 176.117 -0.127 0.000 1.089 13 I CA 0.467 61.702 61.300 -0.109 0.000 1.410 13 I CB -0.232 37.691 38.000 -0.128 0.000 1.117 13 I HN 0.049 nan 8.210 nan 0.000 0.429 14 R N 1.138 121.550 120.500 -0.148 0.000 2.170 14 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 14 R C 1.896 178.116 176.300 -0.135 0.000 1.145 14 R CA 1.521 57.521 56.100 -0.167 0.000 0.984 14 R CB -0.098 30.093 30.300 -0.181 0.000 0.869 14 R HN 0.408 nan 8.270 nan 0.000 0.455 15 N N 0.202 118.838 118.700 -0.105 0.000 2.182 15 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 15 N C 1.644 177.109 175.510 -0.075 0.000 1.036 15 N CA 1.416 54.416 53.050 -0.083 0.000 0.850 15 N CB -0.624 37.825 38.487 -0.064 0.000 1.010 15 N HN 0.195 nan 8.380 nan 0.000 0.432 16 A N 0.948 123.732 122.820 -0.060 0.000 1.917 16 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 16 A C 2.344 179.913 177.584 -0.025 0.000 1.182 16 A CA 2.817 54.834 52.037 -0.033 0.000 0.633 16 A CB -1.474 17.513 19.000 -0.023 0.000 0.819 16 A HN 0.564 nan 8.150 nan 0.000 0.448 17 T N -2.323 112.197 114.554 -0.056 0.000 2.759 17 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 17 T C 1.901 176.471 174.700 -0.217 0.000 1.042 17 T CA 1.623 63.691 62.100 -0.053 0.000 1.140 17 T CB -0.318 68.456 68.868 -0.156 0.000 0.864 17 T HN 0.345 nan 8.240 nan 0.000 0.455 18 R N 1.337 121.705 120.500 -0.220 0.000 2.115 18 R HA 0.093 4.433 4.340 -0.000 0.000 0.230 18 R C 2.355 178.522 176.300 -0.222 0.000 1.111 18 R CA 1.037 56.978 56.100 -0.266 0.000 0.976 18 R CB -0.929 29.287 30.300 -0.140 0.000 0.870 18 R HN 0.630 nan 8.270 nan 0.000 0.445 19 V N -3.420 116.430 119.914 -0.105 0.000 3.421 19 V HA 0.163 4.283 4.120 -0.000 0.000 0.316 19 V C -0.288 175.858 176.094 0.087 0.000 1.347 19 V CA -0.485 61.829 62.300 0.023 0.000 1.183 19 V CB -1.276 30.554 31.823 0.013 0.000 1.092 19 V HN 0.400 nan 8.190 nan 0.000 0.433 20 Y N -0.780 119.493 120.300 -0.046 0.000 3.978 20 Y HA -0.240 4.310 4.550 -0.000 0.000 0.219 20 Y C 1.329 177.131 175.900 -0.164 0.000 1.153 20 Y CA 0.760 58.714 58.100 -0.244 0.000 1.718 20 Y CB -1.763 36.442 38.460 -0.425 0.000 1.541 20 Y HN 0.382 nan 8.280 nan 0.000 0.640 21 K N 0.904 121.360 120.400 0.093 0.000 2.457 21 K HA -0.124 4.196 4.320 -0.000 0.000 0.269 21 K C 1.498 178.200 176.600 0.170 0.000 0.969 21 K CA 0.679 57.022 56.287 0.093 0.000 0.921 21 K CB 0.396 32.932 32.500 0.060 0.000 0.940 21 K HN 0.636 nan 8.250 nan 0.000 0.517 22 E N 0.372 120.645 120.200 0.122 0.000 2.075 22 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 22 E C 0.517 177.197 176.600 0.133 0.000 0.969 22 E CA 0.483 56.991 56.400 0.180 0.000 0.815 22 E CB 0.355 30.143 29.700 0.147 0.000 0.776 22 E HN 0.630 nan 8.360 nan 0.000 0.457 23 S N -1.354 114.344 115.700 -0.004 0.000 2.855 23 S HA 0.582 5.052 4.470 -0.000 0.000 0.308 23 S C -0.307 174.211 174.600 -0.137 0.000 1.077 23 S CA 0.025 58.090 58.200 -0.225 0.000 0.896 23 S CB 1.838 64.774 63.200 -0.440 0.000 1.339 23 S HN 0.111 nan 8.310 nan 0.000 0.602 24 T N 0.285 114.733 114.554 -0.178 0.000 3.841 24 T HA 0.338 4.688 4.350 -0.000 0.000 0.428 24 T C -2.668 171.986 174.700 -0.076 0.000 1.447 24 T CA -0.578 61.465 62.100 -0.095 0.000 1.135 24 T CB 0.650 69.479 68.868 -0.066 0.000 1.389 24 T HN 0.589 nan 8.240 nan 0.000 0.461 25 D N 2.153 122.530 120.400 -0.038 0.000 2.175 25 D HA 0.620 5.260 4.640 -0.000 0.000 0.248 25 D C 0.114 176.498 176.300 0.141 0.000 1.047 25 D CA -0.021 54.004 54.000 0.042 0.000 0.883 25 D CB 1.846 42.626 40.800 -0.034 0.000 1.180 25 D HN 0.796 nan 8.370 nan 0.000 0.438 26 V N -0.522 119.520 119.914 0.212 0.000 2.808 26 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 26 V C -2.999 173.108 176.094 0.021 0.000 1.099 26 V CA -2.654 59.724 62.300 0.130 0.000 0.920 26 V CB 2.404 34.224 31.823 -0.006 0.000 1.014 26 V HN 0.257 nan 8.190 nan 0.000 0.425 27 P HA 0.267 nan 4.420 nan 0.000 0.261 27 P C 0.031 177.150 177.300 -0.302 0.000 1.183 27 P CA 0.728 63.472 63.100 -0.594 0.000 0.761 27 P CB 0.462 31.918 31.700 -0.407 0.000 0.785 28 A N 3.661 126.312 122.820 -0.282 0.000 2.425 28 A HA 0.519 4.839 4.320 -0.000 0.000 0.249 28 A C 0.354 177.882 177.584 -0.093 0.000 1.084 28 A CA 0.374 52.334 52.037 -0.129 0.000 0.781 28 A CB -0.134 18.827 19.000 -0.064 0.000 1.019 28 A HN 0.578 nan 8.150 nan 0.000 0.490 29 S N 1.768 117.439 115.700 -0.049 0.000 2.548 29 S HA 0.442 4.912 4.470 -0.000 0.000 0.278 29 S C 0.625 175.242 174.600 0.028 0.000 1.150 29 S CA -0.879 57.319 58.200 -0.004 0.000 0.907 29 S CB 1.216 64.426 63.200 0.015 0.000 1.108 29 S HN 0.646 nan 8.310 nan 0.000 0.459 30 R N 1.039 121.571 120.500 0.054 0.000 2.136 30 R HA -0.118 4.222 4.340 -0.000 0.000 0.242 30 R C 1.717 178.095 176.300 0.129 0.000 1.131 30 R CA 2.124 58.270 56.100 0.076 0.000 0.937 30 R CB -1.401 28.944 30.300 0.073 0.000 0.863 30 R HN 0.743 nan 8.270 nan 0.000 0.435 31 F N 2.031 121.963 119.950 -0.029 0.000 2.087 31 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 31 F C 2.136 177.905 175.800 -0.052 0.000 1.100 31 F CA 1.689 59.670 58.000 -0.031 0.000 1.226 31 F CB -0.434 38.550 39.000 -0.027 0.000 0.983 31 F HN -0.009 nan 8.300 nan 0.000 0.479 32 K N 0.040 120.391 120.400 -0.083 0.000 1.991 32 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 32 K C 2.050 178.504 176.600 -0.244 0.000 1.049 32 K CA 2.013 58.159 56.287 -0.236 0.000 0.932 32 K CB -0.432 31.967 32.500 -0.169 0.000 0.717 32 K HN 0.337 nan 8.250 nan 0.000 0.441 33 E N 0.569 120.664 120.200 -0.175 0.000 2.086 33 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 33 E C 2.051 178.571 176.600 -0.132 0.000 1.012 33 E CA 1.186 57.461 56.400 -0.209 0.000 0.812 33 E CB -0.011 29.669 29.700 -0.033 0.000 0.743 33 E HN 0.256 nan 8.360 nan 0.000 0.453 34 E N 0.411 120.588 120.200 -0.039 0.000 2.048 34 E HA -0.234 4.116 4.350 -0.000 0.000 0.202 34 E C 2.185 178.754 176.600 -0.052 0.000 1.021 34 E CA 1.219 57.629 56.400 0.017 0.000 0.825 34 E CB -0.360 29.430 29.700 0.150 0.000 0.756 34 E HN 0.250 nan 8.360 nan 0.000 0.454 35 I N 0.982 121.444 120.570 -0.179 0.000 2.142 35 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 35 I C 2.595 178.632 176.117 -0.134 0.000 1.078 35 I CA 0.836 62.021 61.300 -0.191 0.000 1.343 35 I CB -0.527 37.273 38.000 -0.335 0.000 1.046 35 I HN 0.031 nan 8.210 nan 0.000 0.405 36 L N -0.229 120.867 121.223 -0.212 0.000 1.997 36 L HA -0.331 4.009 4.340 -0.000 0.000 0.216 36 L C 2.748 179.589 176.870 -0.049 0.000 1.074 36 L CA 1.649 56.351 54.840 -0.231 0.000 0.763 36 L CB -0.658 41.017 42.059 -0.640 0.000 0.890 36 L HN 0.194 nan 8.230 nan 0.000 0.434 37 R N -0.311 120.188 120.500 -0.000 0.000 2.140 37 R HA -0.248 4.092 4.340 -0.000 0.000 0.250 37 R C 2.141 178.495 176.300 0.089 0.000 1.150 37 R CA 1.937 58.109 56.100 0.120 0.000 0.966 37 R CB -0.320 30.042 30.300 0.103 0.000 0.869 37 R HN 0.249 nan 8.270 nan 0.000 0.445 38 I N 0.130 120.734 120.570 0.056 0.000 2.233 38 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 38 I C 2.039 178.215 176.117 0.099 0.000 1.093 38 I CA 0.907 62.247 61.300 0.068 0.000 1.380 38 I CB -0.401 37.638 38.000 0.064 0.000 1.067 38 I HN 0.133 nan 8.210 nan 0.000 0.413 39 L N 0.455 121.745 121.223 0.112 0.000 2.021 39 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 39 L C 2.675 179.638 176.870 0.155 0.000 1.074 39 L CA 2.436 57.391 54.840 0.192 0.000 0.760 39 L CB -1.948 40.181 42.059 0.117 0.000 0.889 39 L HN 0.319 nan 8.230 nan 0.000 0.433 40 A N -0.393 122.506 122.820 0.133 0.000 1.835 40 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 40 A C 2.506 180.116 177.584 0.043 0.000 1.199 40 A CA 1.797 53.903 52.037 0.115 0.000 0.615 40 A CB -0.736 18.365 19.000 0.167 0.000 0.838 40 A HN 0.334 nan 8.150 nan 0.000 0.444 41 R N -0.560 119.965 120.500 0.043 0.000 2.134 41 R HA -0.201 4.139 4.340 -0.000 0.000 0.248 41 R C 1.407 177.676 176.300 -0.052 0.000 1.143 41 R CA 1.920 58.024 56.100 0.006 0.000 0.957 41 R CB -0.262 30.052 30.300 0.023 0.000 0.867 41 R HN 0.450 nan 8.270 nan 0.000 0.441 42 E N -0.613 119.536 120.200 -0.085 0.000 2.511 42 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 42 E C 0.637 176.975 176.600 -0.438 0.000 1.066 42 E CA 0.800 57.053 56.400 -0.244 0.000 0.871 42 E CB 0.130 29.682 29.700 -0.246 0.000 0.863 42 E HN 0.635 nan 8.360 nan 0.000 0.520 43 G N 1.172 109.828 108.800 -0.241 0.000 2.295 43 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.287 43 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.287 43 G C 0.385 175.151 174.900 -0.223 0.000 1.055 43 G CA 0.307 45.289 45.100 -0.196 0.000 0.922 43 G HN 0.253 nan 8.290 nan 0.000 0.503 44 F N -0.203 119.754 119.950 0.013 0.000 2.619 44 F HA 0.369 4.896 4.527 -0.000 0.000 0.293 44 F C 1.743 177.522 175.800 -0.034 0.000 1.119 44 F CA 0.359 58.354 58.000 -0.009 0.000 1.445 44 F CB 0.265 39.257 39.000 -0.013 0.000 1.119 44 F HN 0.493 nan 8.300 nan 0.000 0.573 45 I N -3.687 116.977 120.570 0.156 0.000 2.730 45 I HA 0.378 4.548 4.170 -0.000 0.000 0.298 45 I C 0.850 177.027 176.117 0.100 0.000 1.089 45 I CA -0.939 60.422 61.300 0.103 0.000 1.041 45 I CB 2.215 40.287 38.000 0.119 0.000 1.235 45 I HN -0.259 nan 8.210 nan 0.000 0.423 46 K N 2.657 123.120 120.400 0.105 0.000 2.160 46 K HA 0.097 4.417 4.320 -0.000 0.000 0.206 46 K C 0.813 177.477 176.600 0.107 0.000 1.047 46 K CA 1.595 57.943 56.287 0.102 0.000 0.930 46 K CB -0.152 32.431 32.500 0.138 0.000 0.720 46 K HN 1.025 nan 8.250 nan 0.000 0.450 47 G N -1.123 107.788 108.800 0.185 0.000 2.339 47 G HA2 0.185 4.145 3.960 -0.000 0.000 0.275 47 G HA3 0.185 4.145 3.960 -0.000 0.000 0.275 47 G C -2.052 173.066 174.900 0.363 0.000 1.323 47 G CA -0.475 44.740 45.100 0.192 0.000 0.927 47 G HN 0.189 nan 8.290 nan 0.000 0.486 48 Y N -0.899 119.537 120.300 0.226 0.000 2.620 48 Y HA 0.732 5.282 4.550 -0.000 0.000 0.331 48 Y C -1.102 174.925 175.900 0.212 0.000 1.173 48 Y CA -0.472 57.783 58.100 0.260 0.000 1.076 48 Y CB 0.853 39.379 38.460 0.110 0.000 1.336 48 Y HN 1.143 nan 8.280 nan 0.000 0.459 49 E N 2.257 122.492 120.200 0.059 0.000 2.393 49 E HA 0.637 4.987 4.350 -0.000 0.000 0.273 49 E C -1.518 175.198 176.600 0.194 0.000 0.918 49 E CA -1.526 54.836 56.400 -0.064 0.000 0.773 49 E CB 2.293 32.016 29.700 0.039 0.000 1.275 49 E HN 0.736 nan 8.360 nan 0.000 0.451 50 R N 1.027 121.616 120.500 0.150 0.000 2.389 50 R HA 0.501 4.841 4.340 -0.000 0.000 0.295 50 R C -0.699 175.683 176.300 0.137 0.000 1.075 50 R CA -0.563 55.645 56.100 0.180 0.000 1.005 50 R CB 1.126 31.512 30.300 0.143 0.000 0.987 50 R HN 0.298 nan 8.270 nan 0.000 0.452 51 V N 2.223 122.227 119.914 0.152 0.000 2.971 51 V HA 0.124 4.244 4.120 -0.000 0.000 0.309 51 V C -1.131 175.052 176.094 0.147 0.000 1.130 51 V CA -0.889 61.488 62.300 0.127 0.000 0.964 51 V CB 2.725 34.616 31.823 0.113 0.000 1.029 51 V HN 0.690 nan 8.190 nan 0.000 0.427 52 D N 2.105 122.571 120.400 0.110 0.000 2.467 52 D HA 0.427 5.067 4.640 -0.000 0.000 0.220 52 D C -0.543 175.804 176.300 0.079 0.000 1.103 52 D CA 0.127 54.199 54.000 0.120 0.000 0.886 52 D CB 1.515 42.366 40.800 0.085 0.000 1.025 52 D HN 0.198 nan 8.370 nan 0.000 0.514 53 V N 3.255 123.217 119.914 0.079 0.000 2.348 53 V HA 0.129 4.249 4.120 -0.000 0.000 0.270 53 V C 0.510 176.585 176.094 -0.030 0.000 1.037 53 V CA -0.259 61.988 62.300 -0.088 0.000 0.872 53 V CB 1.144 32.701 31.823 -0.444 0.000 1.002 53 V HN 0.732 nan 8.190 nan 0.000 0.464 54 D N 4.612 125.002 120.400 -0.018 0.000 3.041 54 D HA -0.189 4.451 4.640 -0.000 0.000 0.220 54 D C 1.157 177.486 176.300 0.048 0.000 1.157 54 D CA 1.961 55.966 54.000 0.008 0.000 0.876 54 D CB -1.124 39.673 40.800 -0.004 0.000 1.107 54 D HN 1.276 nan 8.370 nan 0.000 0.422 55 G N -1.315 107.521 108.800 0.060 0.000 2.241 55 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.244 55 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.244 55 G C 0.258 175.214 174.900 0.094 0.000 0.998 55 G CA 0.569 45.709 45.100 0.065 0.000 0.621 55 G HN 0.538 nan 8.290 nan 0.000 0.519 56 K N 1.853 122.346 120.400 0.156 0.000 2.138 56 K HA 0.587 4.907 4.320 -0.000 0.000 0.263 56 K C -2.336 174.429 176.600 0.274 0.000 0.965 56 K CA -2.296 54.101 56.287 0.182 0.000 0.868 56 K CB 1.939 34.570 32.500 0.219 0.000 1.083 56 K HN 0.094 nan 8.250 nan 0.000 0.443 57 P HA 0.054 nan 4.420 nan 0.000 0.271 57 P C -1.103 176.154 177.300 -0.073 0.000 1.233 57 P CA 0.164 63.314 63.100 0.083 0.000 0.764 57 P CB 0.418 32.125 31.700 0.010 0.000 0.825 58 Y N 2.271 122.587 120.300 0.027 0.000 2.914 58 Y HA 0.598 5.148 4.550 -0.000 0.000 0.315 58 Y C 0.309 176.234 175.900 0.042 0.000 1.345 58 Y CA -0.970 57.142 58.100 0.020 0.000 1.121 58 Y CB 1.160 39.625 38.460 0.009 0.000 1.363 58 Y HN 0.082 nan 8.280 nan 0.000 0.566 59 L N 2.135 123.494 121.223 0.227 0.000 2.573 59 L HA 0.392 4.732 4.340 -0.000 0.000 0.260 59 L C -0.816 176.142 176.870 0.147 0.000 0.997 59 L CA -0.710 54.242 54.840 0.188 0.000 0.890 59 L CB 1.051 43.160 42.059 0.084 0.000 1.179 59 L HN 0.401 nan 8.230 nan 0.000 0.439 60 R N 1.519 122.092 120.500 0.122 0.000 2.640 60 R HA 0.305 4.645 4.340 -0.000 0.000 0.270 60 R C -0.564 175.686 176.300 -0.084 0.000 1.024 60 R CA -0.080 55.976 56.100 -0.074 0.000 1.085 60 R CB 1.145 31.362 30.300 -0.139 0.000 0.963 60 R HN 0.246 nan 8.270 nan 0.000 0.426 61 V N 5.044 124.795 119.914 -0.271 0.000 2.447 61 V HA 0.192 4.312 4.120 -0.000 0.000 0.292 61 V C -1.018 174.912 176.094 -0.274 0.000 1.021 61 V CA -0.792 61.443 62.300 -0.109 0.000 0.850 61 V CB 1.207 33.007 31.823 -0.039 0.000 1.005 61 V HN 0.554 nan 8.190 nan 0.000 0.426 62 Y N 5.128 125.488 120.300 0.100 0.000 2.486 62 Y HA 0.403 4.953 4.550 -0.000 0.000 0.348 62 Y C 0.393 176.323 175.900 0.049 0.000 1.000 62 Y CA -0.732 57.413 58.100 0.076 0.000 1.253 62 Y CB 0.495 38.993 38.460 0.064 0.000 1.140 62 Y HN 0.343 nan 8.280 nan 0.000 0.526 63 L N 3.573 124.859 121.223 0.105 0.000 2.453 63 L HA 0.364 4.704 4.340 -0.000 0.000 0.261 63 L C 0.086 176.889 176.870 -0.112 0.000 1.179 63 L CA -0.665 54.141 54.840 -0.056 0.000 0.813 63 L CB 0.774 42.762 42.059 -0.118 0.000 1.110 63 L HN 0.587 nan 8.230 nan 0.000 0.466 64 K N 0.815 120.993 120.400 -0.370 0.000 2.316 64 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 64 K C -1.632 174.614 176.600 -0.590 0.000 0.934 64 K CA -0.469 55.668 56.287 -0.251 0.000 0.802 64 K CB 1.642 34.108 32.500 -0.056 0.000 1.171 64 K HN 0.347 nan 8.250 nan 0.000 0.426 65 Y N -0.058 120.306 120.300 0.106 0.000 2.669 65 Y HA 0.475 5.025 4.550 -0.000 0.000 0.335 65 Y C 0.871 176.834 175.900 0.104 0.000 1.116 65 Y CA -0.782 57.390 58.100 0.120 0.000 1.081 65 Y CB 1.412 39.990 38.460 0.197 0.000 1.297 65 Y HN 0.752 nan 8.280 nan 0.000 0.484 66 G N 0.553 109.519 108.800 0.276 0.000 2.489 66 G HA2 0.458 4.418 3.960 -0.000 0.000 0.271 66 G HA3 0.458 4.418 3.960 -0.000 0.000 0.271 66 G C -2.520 172.469 174.900 0.149 0.000 1.427 66 G CA -1.022 44.182 45.100 0.172 0.000 1.057 66 G HN 0.410 nan 8.290 nan 0.000 0.532 67 P HA 0.305 nan 4.420 nan 0.000 0.283 67 P C -0.706 176.614 177.300 0.033 0.000 1.278 67 P CA -0.855 62.281 63.100 0.061 0.000 0.834 67 P CB 1.440 33.169 31.700 0.049 0.000 1.150 68 R N 1.375 121.877 120.500 0.002 0.000 2.522 68 R HA 0.110 4.450 4.340 -0.000 0.000 0.284 68 R C 0.356 176.647 176.300 -0.014 0.000 1.032 68 R CA 0.091 56.173 56.100 -0.030 0.000 1.049 68 R CB 0.294 30.569 30.300 -0.042 0.000 0.956 68 R HN 0.434 nan 8.270 nan 0.000 0.422 69 R N 2.402 122.890 120.500 -0.020 0.000 2.541 69 R HA 0.238 4.578 4.340 -0.000 0.000 0.254 69 R C -0.182 176.112 176.300 -0.011 0.000 1.130 69 R CA -0.630 55.468 56.100 -0.004 0.000 1.152 69 R CB 0.996 31.299 30.300 0.005 0.000 1.222 69 R HN 0.630 nan 8.270 nan 0.000 0.579 70 Q N -0.699 119.100 119.800 -0.002 0.000 2.359 70 Q HA 0.474 4.814 4.340 -0.000 0.000 0.275 70 Q C -0.064 175.934 176.000 -0.003 0.000 1.082 70 Q CA -0.422 55.378 55.803 -0.005 0.000 0.849 70 Q CB 2.252 30.990 28.738 -0.000 0.000 1.377 70 Q HN 0.833 nan 8.270 nan 0.000 0.452 71 G N 1.457 110.254 108.800 -0.005 0.000 2.568 71 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.222 71 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.222 71 G C -2.507 172.389 174.900 -0.007 0.000 1.321 71 G CA -0.813 44.285 45.100 -0.003 0.000 0.893 71 G HN 0.549 nan 8.290 nan 0.000 0.569 72 P HA 0.441 nan 4.420 nan 0.000 0.276 72 P C -0.379 176.916 177.300 -0.009 0.000 1.235 72 P CA 1.160 64.255 63.100 -0.007 0.000 0.772 72 P CB 1.215 32.913 31.700 -0.002 0.000 0.871 73 D N 3.909 124.298 120.400 -0.017 0.000 4.248 73 D HA -0.088 4.552 4.640 -0.000 0.000 0.248 73 D C -1.573 174.707 176.300 -0.033 0.000 1.056 73 D CA -0.025 53.961 54.000 -0.023 0.000 1.191 73 D CB -0.615 40.181 40.800 -0.007 0.000 0.870 73 D HN 0.297 nan 8.370 nan 0.000 0.410 74 P HA -0.038 nan 4.420 nan 0.000 0.241 74 P C 0.468 177.702 177.300 -0.109 0.000 1.191 74 P CA -0.018 63.042 63.100 -0.067 0.000 0.771 74 P CB 0.206 31.862 31.700 -0.072 0.000 0.929 75 R N 1.438 121.849 120.500 -0.148 0.000 2.481 75 R HA 0.018 4.358 4.340 -0.000 0.000 0.291 75 R C -1.904 174.314 176.300 -0.136 0.000 0.934 75 R CA -0.859 55.075 56.100 -0.277 0.000 1.116 75 R CB -0.629 29.544 30.300 -0.210 0.000 0.895 75 R HN 0.210 nan 8.270 nan 0.000 0.410 76 P HA -0.112 nan 4.420 nan 0.000 0.271 76 P C -0.586 176.844 177.300 0.218 0.000 1.233 76 P CA -0.004 63.133 63.100 0.061 0.000 0.795 76 P CB 0.504 32.268 31.700 0.107 0.000 0.936 77 E N 0.489 120.795 120.200 0.177 0.000 2.248 77 E HA 0.097 4.447 4.350 -0.000 0.000 0.272 77 E C -0.488 176.172 176.600 0.099 0.000 1.008 77 E CA -0.671 55.787 56.400 0.096 0.000 0.856 77 E CB 0.527 30.255 29.700 0.046 0.000 1.120 77 E HN 0.272 nan 8.360 nan 0.000 0.397 78 Q N 2.232 121.972 119.800 -0.099 0.000 2.286 78 Q HA 0.103 4.443 4.340 -0.000 0.000 0.257 78 Q C 0.849 176.767 176.000 -0.137 0.000 0.941 78 Q CA -0.091 55.633 55.803 -0.130 0.000 0.912 78 Q CB 1.795 30.393 28.738 -0.234 0.000 1.192 78 Q HN 0.490 nan 8.270 nan 0.000 0.410 79 V N 2.231 122.134 119.914 -0.018 0.000 2.548 79 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 79 V C 1.274 177.530 176.094 0.269 0.000 1.055 79 V CA 1.156 63.552 62.300 0.160 0.000 1.065 79 V CB -0.034 31.857 31.823 0.114 0.000 0.681 79 V HN 0.630 nan 8.190 nan 0.000 0.462 80 I N 0.452 121.042 120.570 0.034 0.000 2.261 80 I HA 0.166 4.336 4.170 -0.000 0.000 0.285 80 I C 1.409 177.448 176.117 -0.130 0.000 1.113 80 I CA -0.190 61.038 61.300 -0.120 0.000 1.377 80 I CB 0.049 37.911 38.000 -0.231 0.000 1.530 80 I HN 0.305 nan 8.210 nan 0.000 0.607 81 H N 1.061 120.003 119.070 -0.212 0.000 2.289 81 H HA -0.157 4.399 4.556 -0.000 0.000 0.296 81 H C 0.975 176.034 175.328 -0.449 0.000 1.091 81 H CA 1.664 57.547 56.048 -0.274 0.000 1.274 81 H CB -0.209 29.391 29.762 -0.270 0.000 1.364 81 H HN 0.527 nan 8.280 nan 0.000 0.490 82 H N -1.481 117.184 119.070 -0.675 0.000 2.858 82 H HA 0.548 5.104 4.556 -0.000 0.000 0.318 82 H C -0.900 174.088 175.328 -0.567 0.000 1.419 82 H CA -0.737 54.802 56.048 -0.849 0.000 1.373 82 H CB 1.460 30.128 29.762 -1.823 0.000 1.915 82 H HN 0.137 nan 8.280 nan 0.000 0.704 83 I N 1.349 121.375 120.570 -0.906 0.000 2.777 83 I HA 0.054 4.224 4.170 -0.000 0.000 0.277 83 I C -2.026 173.755 176.117 -0.560 0.000 1.500 83 I CA -0.121 60.853 61.300 -0.543 0.000 1.355 83 I CB -0.210 37.545 38.000 -0.408 0.000 1.673 83 I HN 0.681 nan 8.210 nan 0.000 0.397 84 R N 6.773 127.046 120.500 -0.378 0.000 2.599 84 R HA 0.589 4.929 4.340 -0.000 0.000 0.295 84 R C -1.060 175.180 176.300 -0.099 0.000 0.963 84 R CA -0.842 55.125 56.100 -0.223 0.000 0.883 84 R CB 1.868 32.123 30.300 -0.074 0.000 1.171 84 R HN 0.606 nan 8.270 nan 0.000 0.450 85 R N 4.552 124.998 120.500 -0.090 0.000 2.390 85 R HA 0.247 4.587 4.340 -0.000 0.000 0.291 85 R C 0.411 176.692 176.300 -0.032 0.000 1.070 85 R CA 0.053 56.116 56.100 -0.061 0.000 1.014 85 R CB 0.593 30.855 30.300 -0.064 0.000 1.007 85 R HN 0.810 nan 8.270 nan 0.000 0.466 86 I N 0.351 120.909 120.570 -0.021 0.000 3.904 86 I HA 0.031 4.201 4.170 -0.000 0.000 0.235 86 I C 0.682 176.777 176.117 -0.036 0.000 1.062 86 I CA -0.045 61.245 61.300 -0.017 0.000 1.574 86 I CB -0.504 37.493 38.000 -0.005 0.000 1.503 86 I HN 0.453 nan 8.210 nan 0.000 0.463 87 S N 3.477 119.147 115.700 -0.052 0.000 2.506 87 S HA 0.088 4.558 4.470 -0.000 0.000 0.291 87 S C -0.309 174.261 174.600 -0.050 0.000 1.230 87 S CA -0.177 57.970 58.200 -0.087 0.000 1.107 87 S CB -0.576 62.544 63.200 -0.133 0.000 0.942 87 S HN 0.158 nan 8.310 nan 0.000 0.502 88 K N 5.538 125.910 120.400 -0.047 0.000 2.281 88 K HA 0.586 4.906 4.320 -0.000 0.000 0.242 88 K C -2.842 173.745 176.600 -0.022 0.000 0.971 88 K CA -2.620 53.652 56.287 -0.025 0.000 0.834 88 K CB 0.726 33.213 32.500 -0.022 0.000 1.181 88 K HN 0.317 nan 8.250 nan 0.000 0.435 89 P HA -0.119 nan 4.420 nan 0.000 0.267 89 P C 0.375 177.673 177.300 -0.003 0.000 1.201 89 P CA 0.670 63.770 63.100 0.000 0.000 0.775 89 P CB 0.077 31.780 31.700 0.005 0.000 0.854 90 G N 1.707 110.509 108.800 0.003 0.000 2.371 90 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.299 90 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.299 90 G C 0.290 175.187 174.900 -0.005 0.000 1.014 90 G CA 0.219 45.321 45.100 0.003 0.000 1.097 90 G HN 0.744 nan 8.290 nan 0.000 0.512 91 R N -1.426 119.067 120.500 -0.012 0.000 2.041 91 R HA -0.055 4.285 4.340 -0.000 0.000 0.181 91 R C 0.466 176.722 176.300 -0.073 0.000 0.874 91 R CA -0.357 55.725 56.100 -0.030 0.000 0.730 91 R CB -0.834 29.450 30.300 -0.026 0.000 1.487 91 R HN 0.553 nan 8.270 nan 0.000 0.287 92 R N -0.165 120.273 120.500 -0.103 0.000 2.649 92 R HA 0.560 4.900 4.340 -0.000 0.000 0.270 92 R C 0.258 176.310 176.300 -0.413 0.000 1.105 92 R CA -0.541 55.395 56.100 -0.273 0.000 1.193 92 R CB 0.751 30.862 30.300 -0.315 0.000 1.120 92 R HN 0.024 nan 8.270 nan 0.000 0.561 93 V N 2.196 121.724 119.914 -0.643 0.000 2.532 93 V HA 0.294 4.414 4.120 -0.000 0.000 0.294 93 V C -1.313 174.441 176.094 -0.567 0.000 1.036 93 V CA -0.760 61.259 62.300 -0.468 0.000 0.876 93 V CB 0.958 32.657 31.823 -0.207 0.000 1.012 93 V HN 0.570 nan 8.190 nan 0.000 0.432 94 Y N 3.726 124.036 120.300 0.016 0.000 2.409 94 Y HA 0.799 5.349 4.550 -0.000 0.000 0.339 94 Y C 0.220 176.129 175.900 0.015 0.000 1.033 94 Y CA -1.206 56.903 58.100 0.015 0.000 1.094 94 Y CB 2.177 40.642 38.460 0.009 0.000 1.210 94 Y HN 0.511 nan 8.280 nan 0.000 0.456 95 V N -0.638 119.374 119.914 0.163 0.000 2.876 95 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 95 V C -0.023 176.120 176.094 0.082 0.000 1.085 95 V CA -0.950 61.408 62.300 0.096 0.000 0.945 95 V CB 1.462 33.321 31.823 0.060 0.000 1.017 95 V HN 0.911 nan 8.190 nan 0.000 0.428 96 G N 0.449 109.283 108.800 0.057 0.000 2.448 96 G HA2 0.448 4.408 3.960 -0.000 0.000 0.285 96 G HA3 0.448 4.408 3.960 -0.000 0.000 0.285 96 G C 0.681 175.602 174.900 0.035 0.000 1.176 96 G CA 0.032 45.157 45.100 0.041 0.000 0.852 96 G HN 1.377 nan 8.290 nan 0.000 0.530 97 V N 1.144 121.076 119.914 0.029 0.000 2.469 97 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 97 V C 2.630 178.737 176.094 0.021 0.000 1.064 97 V CA 2.472 64.787 62.300 0.026 0.000 1.066 97 V CB -0.511 31.325 31.823 0.022 0.000 0.667 97 V HN 0.810 nan 8.190 nan 0.000 0.461 98 K N -0.226 120.185 120.400 0.019 0.000 2.209 98 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 98 K C 1.582 178.191 176.600 0.015 0.000 1.048 98 K CA 1.774 58.069 56.287 0.014 0.000 0.940 98 K CB -0.122 32.386 32.500 0.013 0.000 0.729 98 K HN 0.610 nan 8.250 nan 0.000 0.451 99 E N 0.592 120.804 120.200 0.020 0.000 2.451 99 E HA 0.129 4.479 4.350 -0.000 0.000 0.194 99 E C -0.401 176.213 176.600 0.023 0.000 1.027 99 E CA -0.203 56.210 56.400 0.021 0.000 0.914 99 E CB 0.361 30.077 29.700 0.026 0.000 1.054 99 E HN 0.229 nan 8.360 nan 0.000 0.461 100 I N 4.415 124.999 120.570 0.024 0.000 2.379 100 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 100 I C -1.793 174.335 176.117 0.019 0.000 1.063 100 I CA -1.917 59.399 61.300 0.027 0.000 1.351 100 I CB 0.074 38.093 38.000 0.031 0.000 1.410 100 I HN -0.159 nan 8.210 nan 0.000 0.505 101 P HA -0.036 nan 4.420 nan 0.000 0.262 101 P C -0.445 176.858 177.300 0.006 0.000 1.182 101 P CA -0.188 62.918 63.100 0.009 0.000 0.761 101 P CB 0.608 32.316 31.700 0.013 0.000 0.795 102 R N 3.283 123.777 120.500 -0.010 0.000 2.593 102 R HA 0.259 4.599 4.340 -0.000 0.000 0.282 102 R C -0.451 175.824 176.300 -0.042 0.000 1.300 102 R CA -0.527 55.562 56.100 -0.018 0.000 1.221 102 R CB -0.373 29.911 30.300 -0.026 0.000 1.157 102 R HN 0.247 nan 8.270 nan 0.000 0.555 103 V N 5.680 125.580 119.914 -0.023 0.000 2.475 103 V HA -0.026 4.094 4.120 -0.000 0.000 0.292 103 V C 0.974 176.992 176.094 -0.128 0.000 1.003 103 V CA 0.037 62.307 62.300 -0.051 0.000 1.120 103 V CB 0.242 32.093 31.823 0.046 0.000 0.937 103 V HN 0.868 nan 8.190 nan 0.000 0.476 104 R N 3.664 123.989 120.500 -0.293 0.000 3.188 104 R HA -0.192 4.148 4.340 -0.000 0.000 0.247 104 R C 0.937 177.107 176.300 -0.218 0.000 0.918 104 R CA 0.516 56.374 56.100 -0.403 0.000 0.629 104 R CB -1.145 28.833 30.300 -0.537 0.000 1.087 104 R HN 0.825 nan 8.270 nan 0.000 0.462 105 R N -0.933 119.468 120.500 -0.164 0.000 3.569 105 R HA -0.299 4.041 4.340 -0.000 0.000 0.260 105 R C 1.271 177.528 176.300 -0.071 0.000 1.078 105 R CA 2.305 58.342 56.100 -0.104 0.000 0.716 105 R CB -1.709 28.528 30.300 -0.105 0.000 1.088 105 R HN 1.020 nan 8.270 nan 0.000 0.473 106 G N -3.064 105.702 108.800 -0.056 0.000 2.238 106 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 106 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 106 G C 0.464 175.363 174.900 -0.001 0.000 0.996 106 G CA 0.036 45.123 45.100 -0.021 0.000 0.632 106 G HN 0.180 nan 8.290 nan 0.000 0.503 107 L N 1.651 122.865 121.223 -0.015 0.000 2.341 107 L HA 0.451 4.791 4.340 -0.000 0.000 0.214 107 L C 2.072 179.016 176.870 0.123 0.000 1.115 107 L CA 1.697 56.554 54.840 0.027 0.000 0.820 107 L CB -0.812 41.242 42.059 -0.009 0.000 0.944 107 L HN 0.495 nan 8.230 nan 0.000 0.452 108 G N -0.912 107.963 108.800 0.124 0.000 2.671 108 G HA2 0.679 4.639 3.960 -0.000 0.000 0.275 108 G HA3 0.679 4.639 3.960 -0.000 0.000 0.275 108 G C -0.589 174.451 174.900 0.233 0.000 1.368 108 G CA -0.072 45.195 45.100 0.279 0.000 1.044 108 G HN 0.113 nan 8.290 nan 0.000 0.543 109 I N -4.230 116.500 120.570 0.265 0.000 3.458 109 I HA 0.882 5.052 4.170 -0.000 0.000 0.316 109 I C -1.129 175.083 176.117 0.159 0.000 1.202 109 I CA -1.578 59.843 61.300 0.202 0.000 0.929 109 I CB 2.057 40.216 38.000 0.266 0.000 1.340 109 I HN 0.915 nan 8.210 nan 0.000 0.481 110 A N 2.375 125.267 122.820 0.121 0.000 2.488 110 A HA 0.750 5.070 4.320 -0.000 0.000 0.295 110 A C -1.269 176.363 177.584 0.080 0.000 1.045 110 A CA -0.459 51.633 52.037 0.093 0.000 0.703 110 A CB 1.271 20.316 19.000 0.075 0.000 1.271 110 A HN 0.633 nan 8.150 nan 0.000 0.400 111 I N 3.792 124.400 120.570 0.064 0.000 2.321 111 I HA 0.335 4.504 4.170 -0.000 0.000 0.291 111 I C -0.599 175.558 176.117 0.067 0.000 0.998 111 I CA -0.571 60.764 61.300 0.059 0.000 1.227 111 I CB 1.117 39.136 38.000 0.031 0.000 1.368 111 I HN 0.430 nan 8.210 nan 0.000 0.466 112 L N 4.251 125.522 121.223 0.080 0.000 2.331 112 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 112 L C 0.103 177.048 176.870 0.126 0.000 1.015 112 L CA -0.541 54.355 54.840 0.095 0.000 0.807 112 L CB 1.645 43.752 42.059 0.081 0.000 1.293 112 L HN 0.480 nan 8.230 nan 0.000 0.451 113 S N 0.191 115.976 115.700 0.141 0.000 2.605 113 S HA 0.710 5.180 4.470 -0.000 0.000 0.308 113 S C -0.389 174.271 174.600 0.099 0.000 1.113 113 S CA -0.345 57.944 58.200 0.149 0.000 1.049 113 S CB 0.916 64.219 63.200 0.173 0.000 1.001 113 S HN 0.821 nan 8.310 nan 0.000 0.480 114 T N 0.770 115.368 114.554 0.073 0.000 2.907 114 T HA 0.463 4.812 4.350 -0.000 0.000 0.290 114 T C 1.317 176.034 174.700 0.028 0.000 1.066 114 T CA -0.102 62.028 62.100 0.051 0.000 1.012 114 T CB 1.013 69.911 68.868 0.049 0.000 1.184 114 T HN 0.593 nan 8.240 nan 0.000 0.522 115 S N -0.157 115.552 115.700 0.014 0.000 2.469 115 S HA -0.036 4.434 4.470 -0.000 0.000 0.238 115 S C 1.088 175.693 174.600 0.008 0.000 0.998 115 S CA 0.513 58.714 58.200 0.001 0.000 0.957 115 S CB -0.595 62.601 63.200 -0.006 0.000 0.764 115 S HN 0.734 nan 8.310 nan 0.000 0.514 116 K N 1.728 122.138 120.400 0.018 0.000 2.681 116 K HA 0.420 4.740 4.320 -0.000 0.000 0.211 116 K C 0.723 177.342 176.600 0.031 0.000 1.075 116 K CA 0.174 56.474 56.287 0.021 0.000 1.141 116 K CB 0.177 32.690 32.500 0.021 0.000 0.896 116 K HN 0.499 nan 8.250 nan 0.000 0.470 117 G N 0.227 109.048 108.800 0.035 0.000 2.685 117 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.387 117 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.387 117 G C -0.675 174.271 174.900 0.075 0.000 1.324 117 G CA -1.016 44.115 45.100 0.051 0.000 0.878 117 G HN -0.001 nan 8.290 nan 0.000 0.527 118 V N 1.369 121.342 119.914 0.099 0.000 2.432 118 V HA 0.634 4.754 4.120 -0.000 0.000 0.271 118 V C 0.886 177.032 176.094 0.087 0.000 1.046 118 V CA 0.532 62.906 62.300 0.124 0.000 0.945 118 V CB 0.105 32.028 31.823 0.166 0.000 0.992 118 V HN 0.955 nan 8.190 nan 0.000 0.471 119 L N 2.634 123.905 121.223 0.080 0.000 2.491 119 L HA 0.817 5.157 4.340 -0.000 0.000 0.254 119 L C 0.128 177.037 176.870 0.065 0.000 1.048 119 L CA -0.956 53.923 54.840 0.065 0.000 0.855 119 L CB 2.046 44.138 42.059 0.054 0.000 1.466 119 L HN 0.542 nan 8.230 nan 0.000 0.409 120 T N -3.376 111.214 114.554 0.060 0.000 2.788 120 T HA 0.152 4.502 4.350 -0.000 0.000 0.280 120 T C 0.794 175.529 174.700 0.058 0.000 0.984 120 T CA 0.167 62.307 62.100 0.066 0.000 0.972 120 T CB 0.891 69.800 68.868 0.068 0.000 1.039 120 T HN 0.835 nan 8.240 nan 0.000 0.530 121 D N 1.397 121.833 120.400 0.060 0.000 2.120 121 D HA -0.235 4.405 4.640 -0.000 0.000 0.191 121 D C 1.969 178.292 176.300 0.039 0.000 0.994 121 D CA 1.237 55.266 54.000 0.048 0.000 0.838 121 D CB -0.518 40.309 40.800 0.046 0.000 0.976 121 D HN 0.637 nan 8.370 nan 0.000 0.447 122 R N 0.955 121.476 120.500 0.036 0.000 2.133 122 R HA -0.193 4.147 4.340 -0.000 0.000 0.245 122 R C 2.595 178.911 176.300 0.027 0.000 1.137 122 R CA 1.916 58.032 56.100 0.027 0.000 0.947 122 R CB -0.433 29.881 30.300 0.023 0.000 0.865 122 R HN 0.480 nan 8.270 nan 0.000 0.437 123 E N 0.162 120.381 120.200 0.031 0.000 2.033 123 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 123 E C 2.117 178.735 176.600 0.031 0.000 1.011 123 E CA 1.469 57.888 56.400 0.030 0.000 0.815 123 E CB -0.216 29.505 29.700 0.036 0.000 0.755 123 E HN 0.411 nan 8.360 nan 0.000 0.451 124 A N 1.334 124.176 122.820 0.036 0.000 1.908 124 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 124 A C 2.089 179.691 177.584 0.029 0.000 1.181 124 A CA 1.824 53.882 52.037 0.036 0.000 0.627 124 A CB -0.563 18.463 19.000 0.044 0.000 0.818 124 A HN 0.123 nan 8.150 nan 0.000 0.445 125 R N -0.053 120.464 120.500 0.028 0.000 2.096 125 R HA -0.209 4.131 4.340 -0.000 0.000 0.229 125 R C 2.381 178.692 176.300 0.018 0.000 1.134 125 R CA 2.140 58.253 56.100 0.022 0.000 0.917 125 R CB -0.392 29.920 30.300 0.020 0.000 0.832 125 R HN 0.536 nan 8.270 nan 0.000 0.430 126 K N 0.119 120.530 120.400 0.017 0.000 2.144 126 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 126 K C 1.744 178.353 176.600 0.015 0.000 1.047 126 K CA 1.464 57.760 56.287 0.014 0.000 0.927 126 K CB -0.129 32.379 32.500 0.014 0.000 0.716 126 K HN 0.259 nan 8.250 nan 0.000 0.454 127 L N 0.670 121.904 121.223 0.018 0.000 2.554 127 L HA 0.046 4.386 4.340 -0.000 0.000 0.226 127 L C 0.996 177.876 176.870 0.016 0.000 1.137 127 L CA 1.719 56.569 54.840 0.018 0.000 0.863 127 L CB -0.955 41.117 42.059 0.022 0.000 0.985 127 L HN 0.668 nan 8.230 nan 0.000 0.451 128 G N 0.512 109.322 108.800 0.016 0.000 2.198 128 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 128 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 128 G C 0.227 175.137 174.900 0.017 0.000 1.025 128 G CA 0.604 45.712 45.100 0.015 0.000 0.769 128 G HN 0.479 nan 8.290 nan 0.000 0.507 129 V N -3.372 116.555 119.914 0.022 0.000 3.160 129 V HA 1.081 5.201 4.120 -0.000 0.000 0.310 129 V C 0.474 176.588 176.094 0.033 0.000 1.181 129 V CA 0.049 62.364 62.300 0.024 0.000 1.047 129 V CB 1.962 33.800 31.823 0.025 0.000 1.068 129 V HN 1.428 nan 8.190 nan 0.000 0.441 130 G N -1.065 107.757 108.800 0.037 0.000 3.042 130 G HA2 0.991 4.951 3.960 -0.000 0.000 0.278 130 G HA3 0.991 4.951 3.960 -0.000 0.000 0.278 130 G C -0.217 174.723 174.900 0.068 0.000 1.371 130 G CA -0.390 44.741 45.100 0.052 0.000 1.009 130 G HN 1.961 nan 8.290 nan 0.000 0.523 131 G N -1.487 107.374 108.800 0.102 0.000 2.336 131 G HA2 0.382 4.342 3.960 -0.000 0.000 0.286 131 G HA3 0.382 4.342 3.960 -0.000 0.000 0.286 131 G C -1.291 173.741 174.900 0.220 0.000 1.269 131 G CA -0.600 44.590 45.100 0.149 0.000 0.873 131 G HN 0.688 nan 8.290 nan 0.000 0.494 132 E N -0.140 120.223 120.200 0.272 0.000 2.417 132 E HA 0.174 4.524 4.350 -0.000 0.000 0.261 132 E C 0.608 177.250 176.600 0.069 0.000 1.000 132 E CA -0.286 56.213 56.400 0.165 0.000 0.919 132 E CB 0.553 30.361 29.700 0.181 0.000 0.955 132 E HN 0.357 nan 8.360 nan 0.000 0.455 133 L N 7.283 128.500 121.223 -0.010 0.000 2.930 133 L HA 0.040 4.380 4.340 -0.000 0.000 0.250 133 L C 0.982 177.861 176.870 0.016 0.000 1.320 133 L CA -0.126 54.720 54.840 0.010 0.000 1.163 133 L CB -0.539 41.513 42.059 -0.011 0.000 1.542 133 L HN 0.853 nan 8.230 nan 0.000 0.428 134 I N -0.561 120.039 120.570 0.051 0.000 4.726 134 I HA -0.523 3.647 4.170 -0.000 0.000 0.070 134 I C 1.507 177.629 176.117 0.008 0.000 0.650 134 I CA 1.948 63.283 61.300 0.059 0.000 0.525 134 I CB -0.955 37.098 38.000 0.088 0.000 0.478 134 I HN 0.580 nan 8.210 nan 0.000 0.194 135 C N -0.492 118.804 119.300 -0.006 0.000 2.824 135 C HA 0.701 5.161 4.460 -0.000 0.000 0.405 135 C C 0.118 175.115 174.990 0.013 0.000 2.178 135 C CA -0.488 58.516 59.018 -0.023 0.000 1.755 135 C CB 1.536 29.235 27.740 -0.069 0.000 2.291 135 C HN 0.733 nan 8.230 nan 0.000 0.462 136 E N 0.585 120.797 120.200 0.021 0.000 2.777 136 E HA 0.325 4.675 4.350 -0.000 0.000 0.375 136 E C -1.899 174.778 176.600 0.128 0.000 1.093 136 E CA -0.121 56.334 56.400 0.093 0.000 0.755 136 E CB 1.249 31.030 29.700 0.135 0.000 1.595 136 E HN 0.650 nan 8.360 nan 0.000 0.380 137 V N 5.279 125.213 119.914 0.033 0.000 2.465 137 V HA 0.507 4.627 4.120 -0.000 0.000 0.279 137 V C 0.289 176.390 176.094 0.012 0.000 1.045 137 V CA -0.161 62.076 62.300 -0.105 0.000 0.938 137 V CB 0.518 32.093 31.823 -0.413 0.000 0.986 137 V HN 0.509 nan 8.190 nan 0.000 0.467 138 W N 0.000 121.250 121.300 -0.083 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.319 57.345 -0.043 0.000 1.226 138 W CB 0.000 29.434 29.460 -0.043 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535