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 2xuy_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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 L N 2.277 123.504 121.223 0.006 0.000 3.543 2 L HA -0.245 4.095 4.340 0.000 0.000 0.591 2 L C 1.503 178.375 176.870 0.004 0.000 1.028 2 L CA 0.875 55.719 54.840 0.006 0.000 1.086 2 L CB -1.295 40.772 42.059 0.013 0.000 1.124 2 L HN 0.766 nan 8.230 nan 0.000 0.705 3 T N -2.355 112.199 114.554 0.001 0.000 2.849 3 T HA -0.168 4.182 4.350 0.000 0.000 0.270 3 T C 0.602 175.303 174.700 0.001 0.000 1.066 3 T CA 1.510 63.609 62.100 -0.000 0.000 1.130 3 T CB 0.020 68.886 68.868 -0.003 0.000 0.864 3 T HN 0.688 nan 8.240 nan 0.000 0.481 4 D N 0.672 121.075 120.400 0.004 0.000 2.323 4 D HA 0.377 5.017 4.640 0.000 0.000 0.242 4 D C -2.269 174.043 176.300 0.019 0.000 1.347 4 D CA -1.940 52.067 54.000 0.012 0.000 0.988 4 D CB 1.614 42.418 40.800 0.007 0.000 1.314 4 D HN -0.178 nan 8.370 nan 0.000 0.564 5 P HA -0.210 nan 4.420 nan 0.000 0.217 5 P C 1.330 178.649 177.300 0.031 0.000 1.162 5 P CA 0.891 64.013 63.100 0.038 0.000 0.901 5 P CB 0.244 31.978 31.700 0.058 0.000 0.793 6 I N -0.098 120.503 120.570 0.052 0.000 2.069 6 I HA -0.285 3.885 4.170 0.000 0.000 0.237 6 I C 2.428 178.533 176.117 -0.020 0.000 1.053 6 I CA 2.065 63.378 61.300 0.022 0.000 1.311 6 I CB -1.592 36.449 38.000 0.068 0.000 1.030 6 I HN -0.125 nan 8.210 nan 0.000 0.398 7 A N -0.387 122.423 122.820 -0.016 0.000 2.054 7 A HA -0.370 3.950 4.320 0.000 0.000 0.223 7 A C 2.032 179.590 177.584 -0.044 0.000 1.169 7 A CA 2.626 54.640 52.037 -0.039 0.000 0.655 7 A CB -1.131 17.851 19.000 -0.030 0.000 0.812 7 A HN 0.604 nan 8.150 nan 0.000 0.462 8 D N -1.569 118.814 120.400 -0.028 0.000 2.137 8 D HA -0.101 4.539 4.640 0.000 0.000 0.202 8 D C 1.943 178.220 176.300 -0.039 0.000 0.970 8 D CA 1.274 55.257 54.000 -0.028 0.000 0.837 8 D CB -0.220 40.575 40.800 -0.008 0.000 0.981 8 D HN 0.433 nan 8.370 nan 0.000 0.475 9 M N -0.140 119.437 119.600 -0.038 0.000 2.117 9 M HA -0.139 4.341 4.480 0.000 0.000 0.262 9 M C 1.766 178.017 176.300 -0.082 0.000 1.065 9 M CA 1.345 56.612 55.300 -0.056 0.000 1.114 9 M CB -0.072 32.489 32.600 -0.065 0.000 1.361 9 M HN 0.138 nan 8.290 nan 0.000 0.408 10 L N -0.687 120.480 121.223 -0.093 0.000 2.046 10 L HA -0.198 4.142 4.340 0.000 0.000 0.208 10 L C 2.377 179.176 176.870 -0.119 0.000 1.077 10 L CA 1.601 56.368 54.840 -0.122 0.000 0.747 10 L CB -0.964 41.017 42.059 -0.130 0.000 0.896 10 L HN 0.332 nan 8.230 nan 0.000 0.432 11 T N -0.626 113.870 114.554 -0.098 0.000 2.737 11 T HA -0.147 4.203 4.350 0.000 0.000 0.265 11 T C 1.903 176.551 174.700 -0.087 0.000 1.038 11 T CA 1.113 63.157 62.100 -0.093 0.000 1.144 11 T CB -0.145 68.679 68.868 -0.073 0.000 0.866 11 T HN 0.278 nan 8.240 nan 0.000 0.434 12 R N 0.535 120.989 120.500 -0.077 0.000 2.293 12 R HA 0.043 4.383 4.340 0.000 0.000 0.219 12 R C 1.924 178.172 176.300 -0.086 0.000 1.091 12 R CA 0.582 56.636 56.100 -0.076 0.000 1.004 12 R CB -0.239 30.020 30.300 -0.069 0.000 0.865 12 R HN 0.366 nan 8.270 nan 0.000 0.469 13 I N 0.186 120.699 120.570 -0.095 0.000 2.339 13 I HA -0.137 4.033 4.170 0.000 0.000 0.245 13 I C 2.495 178.549 176.117 -0.106 0.000 1.096 13 I CA 0.934 62.172 61.300 -0.102 0.000 1.408 13 I CB -0.774 37.156 38.000 -0.117 0.000 1.092 13 I HN 0.150 nan 8.210 nan 0.000 0.423 14 R N 1.367 121.794 120.500 -0.121 0.000 2.088 14 R HA -0.184 4.156 4.340 0.000 0.000 0.232 14 R C 2.009 178.244 176.300 -0.110 0.000 1.136 14 R CA 1.918 57.942 56.100 -0.127 0.000 0.926 14 R CB -0.125 30.093 30.300 -0.136 0.000 0.837 14 R HN 0.318 nan 8.270 nan 0.000 0.429 15 N N 0.227 118.869 118.700 -0.097 0.000 2.272 15 N HA -0.148 4.592 4.740 0.000 0.000 0.185 15 N C 1.352 176.808 175.510 -0.089 0.000 1.014 15 N CA 1.355 54.351 53.050 -0.089 0.000 0.870 15 N CB -0.181 38.261 38.487 -0.075 0.000 0.975 15 N HN 0.350 nan 8.380 nan 0.000 0.433 16 A N 0.322 123.093 122.820 -0.081 0.000 1.903 16 A HA -0.056 4.264 4.320 0.000 0.000 0.213 16 A C 2.339 179.891 177.584 -0.052 0.000 1.185 16 A CA 1.722 53.722 52.037 -0.063 0.000 0.628 16 A CB -0.918 18.051 19.000 -0.052 0.000 0.830 16 A HN 0.445 nan 8.150 nan 0.000 0.446 17 T N -2.522 112.010 114.554 -0.038 0.000 2.821 17 T HA -0.113 4.237 4.350 0.000 0.000 0.267 17 T C 1.798 176.332 174.700 -0.277 0.000 1.046 17 T CA 1.271 63.403 62.100 0.053 0.000 1.139 17 T CB -0.309 68.596 68.868 0.062 0.000 0.871 17 T HN 0.190 nan 8.240 nan 0.000 0.454 18 R N 1.538 121.868 120.500 -0.283 0.000 2.341 18 R HA 0.095 4.435 4.340 0.000 0.000 0.213 18 R C 1.780 177.820 176.300 -0.434 0.000 1.082 18 R CA 0.595 56.481 56.100 -0.357 0.000 1.017 18 R CB -0.853 29.335 30.300 -0.188 0.000 0.860 18 R HN 0.671 nan 8.270 nan 0.000 0.473 19 V N -5.358 114.312 119.914 -0.407 0.000 3.199 19 V HA 0.234 4.354 4.120 0.000 0.000 0.331 19 V C -0.381 175.607 176.094 -0.176 0.000 1.446 19 V CA -0.785 61.378 62.300 -0.228 0.000 1.120 19 V CB -0.689 31.073 31.823 -0.101 0.000 1.051 19 V HN 0.257 nan 8.190 nan 0.000 0.495 20 Y N -0.486 119.690 120.300 -0.207 0.000 4.144 20 Y HA -0.282 4.268 4.550 0.000 0.000 0.216 20 Y C 1.220 177.011 175.900 -0.182 0.000 1.115 20 Y CA 1.342 59.149 58.100 -0.488 0.000 1.729 20 Y CB -2.077 36.072 38.460 -0.518 0.000 1.553 20 Y HN 0.606 nan 8.280 nan 0.000 0.633 21 K N 1.045 121.462 120.400 0.027 0.000 2.440 21 K HA -0.016 4.304 4.320 0.000 0.000 0.270 21 K C 1.407 178.104 176.600 0.161 0.000 0.980 21 K CA 0.709 57.033 56.287 0.062 0.000 0.953 21 K CB 0.513 33.022 32.500 0.014 0.000 0.925 21 K HN 0.396 nan 8.250 nan 0.000 0.497 22 E N 0.834 121.103 120.200 0.115 0.000 2.051 22 E HA -0.077 4.273 4.350 0.000 0.000 0.189 22 E C -0.372 176.250 176.600 0.035 0.000 0.979 22 E CA 0.981 57.465 56.400 0.139 0.000 0.803 22 E CB 0.234 29.993 29.700 0.099 0.000 0.761 22 E HN 0.596 nan 8.360 nan 0.000 0.451 23 S N -1.782 113.868 115.700 -0.085 0.000 2.661 23 S HA 0.628 5.098 4.470 0.000 0.000 0.285 23 S C -0.595 173.872 174.600 -0.222 0.000 1.138 23 S CA -0.589 57.427 58.200 -0.307 0.000 0.855 23 S CB 2.048 64.871 63.200 -0.629 0.000 1.136 23 S HN 0.028 nan 8.310 nan 0.000 0.484 24 T N 0.481 114.876 114.554 -0.266 0.000 3.159 24 T HA 0.488 4.838 4.350 0.000 0.000 0.343 24 T C -2.198 172.397 174.700 -0.174 0.000 1.364 24 T CA -0.454 61.539 62.100 -0.179 0.000 1.102 24 T CB 1.376 70.168 68.868 -0.128 0.000 1.263 24 T HN 0.684 nan 8.240 nan 0.000 0.477 25 D N 1.104 121.397 120.400 -0.178 0.000 2.332 25 D HA 0.728 5.368 4.640 0.000 0.000 0.252 25 D C -0.733 175.466 176.300 -0.169 0.000 1.050 25 D CA -0.030 53.848 54.000 -0.203 0.000 0.970 25 D CB 1.874 42.465 40.800 -0.348 0.000 1.141 25 D HN 0.427 nan 8.370 nan 0.000 0.485 26 V N 0.927 120.793 119.914 -0.079 0.000 2.915 26 V HA 0.321 4.441 4.120 0.000 0.000 0.282 26 V C -2.860 173.476 176.094 0.403 0.000 1.445 26 V CA -1.797 60.550 62.300 0.078 0.000 0.953 26 V CB 2.183 34.019 31.823 0.022 0.000 1.140 26 V HN 0.343 nan 8.190 nan 0.000 0.440 27 P HA 0.198 nan 4.420 nan 0.000 0.266 27 P C -0.604 176.752 177.300 0.093 0.000 1.180 27 P CA 0.792 64.054 63.100 0.270 0.000 0.765 27 P CB 0.404 32.190 31.700 0.143 0.000 0.806 28 A N 2.414 125.207 122.820 -0.044 0.000 2.303 28 A HA 0.675 4.995 4.320 0.000 0.000 0.317 28 A C -0.061 177.513 177.584 -0.018 0.000 1.149 28 A CA -0.007 52.021 52.037 -0.015 0.000 0.822 28 A CB 0.491 19.475 19.000 -0.027 0.000 1.131 28 A HN 0.555 nan 8.150 nan 0.000 0.493 29 S N 1.035 116.739 115.700 0.006 0.000 2.550 29 S HA 0.488 4.958 4.470 0.000 0.000 0.270 29 S C 0.381 175.010 174.600 0.049 0.000 1.145 29 S CA -0.670 57.550 58.200 0.034 0.000 0.852 29 S CB 1.469 64.714 63.200 0.075 0.000 1.119 29 S HN 0.754 nan 8.310 nan 0.000 0.465 30 R N -0.190 120.351 120.500 0.069 0.000 2.096 30 R HA -0.008 4.332 4.340 0.000 0.000 0.235 30 R C 1.843 178.214 176.300 0.118 0.000 1.127 30 R CA 1.786 57.931 56.100 0.075 0.000 0.968 30 R CB -0.450 29.894 30.300 0.074 0.000 0.861 30 R HN 0.685 nan 8.270 nan 0.000 0.440 31 F N 1.646 121.580 119.950 -0.027 0.000 2.046 31 F HA -0.201 4.326 4.527 0.000 0.000 0.297 31 F C 1.767 177.538 175.800 -0.047 0.000 1.123 31 F CA 1.734 59.717 58.000 -0.028 0.000 1.199 31 F CB -0.261 38.726 39.000 -0.022 0.000 0.972 31 F HN -0.129 nan 8.300 nan 0.000 0.474 32 K N 0.043 120.392 120.400 -0.086 0.000 2.032 32 K HA -0.256 4.064 4.320 0.000 0.000 0.209 32 K C 2.069 178.501 176.600 -0.279 0.000 1.048 32 K CA 1.759 57.893 56.287 -0.256 0.000 0.927 32 K CB -0.551 31.874 32.500 -0.125 0.000 0.712 32 K HN 0.377 nan 8.250 nan 0.000 0.441 33 E N 0.658 120.732 120.200 -0.210 0.000 2.301 33 E HA -0.239 4.111 4.350 0.000 0.000 0.202 33 E C 1.702 178.141 176.600 -0.269 0.000 1.017 33 E CA 1.115 57.331 56.400 -0.307 0.000 0.831 33 E CB 0.220 29.840 29.700 -0.133 0.000 0.742 33 E HN 0.226 nan 8.360 nan 0.000 0.491 34 E N -0.140 119.945 120.200 -0.191 0.000 2.122 34 E HA -0.108 4.242 4.350 0.000 0.000 0.190 34 E C 2.095 178.594 176.600 -0.168 0.000 0.977 34 E CA 0.300 56.620 56.400 -0.133 0.000 0.820 34 E CB 0.057 29.704 29.700 -0.088 0.000 0.770 34 E HN 0.314 nan 8.360 nan 0.000 0.462 35 I N 1.450 121.858 120.570 -0.269 0.000 2.142 35 I HA -0.247 3.923 4.170 0.000 0.000 0.240 35 I C 2.598 178.629 176.117 -0.143 0.000 1.078 35 I CA 0.999 62.166 61.300 -0.221 0.000 1.343 35 I CB -1.506 36.320 38.000 -0.289 0.000 1.046 35 I HN 0.091 nan 8.210 nan 0.000 0.405 36 L N 0.152 121.248 121.223 -0.213 0.000 2.043 36 L HA -0.256 4.084 4.340 0.000 0.000 0.212 36 L C 2.786 179.649 176.870 -0.013 0.000 1.075 36 L CA 1.443 56.173 54.840 -0.184 0.000 0.752 36 L CB -0.760 41.002 42.059 -0.496 0.000 0.891 36 L HN 0.286 nan 8.230 nan 0.000 0.432 37 R N 0.431 120.927 120.500 -0.007 0.000 2.174 37 R HA -0.232 4.108 4.340 0.000 0.000 0.253 37 R C 2.094 178.467 176.300 0.121 0.000 1.165 37 R CA 1.790 57.997 56.100 0.178 0.000 0.984 37 R CB -0.237 30.132 30.300 0.116 0.000 0.873 37 R HN 0.412 nan 8.270 nan 0.000 0.456 38 I N -0.175 120.432 120.570 0.063 0.000 2.429 38 I HA -0.206 3.964 4.170 0.000 0.000 0.247 38 I C 1.837 178.022 176.117 0.113 0.000 1.099 38 I CA 0.165 61.508 61.300 0.071 0.000 1.422 38 I CB -0.168 37.860 38.000 0.048 0.000 1.112 38 I HN 0.097 nan 8.210 nan 0.000 0.430 39 L N 1.088 122.388 121.223 0.128 0.000 2.081 39 L HA -0.224 4.116 4.340 0.000 0.000 0.212 39 L C 2.780 179.764 176.870 0.191 0.000 1.080 39 L CA 2.164 57.142 54.840 0.230 0.000 0.754 39 L CB -1.994 40.163 42.059 0.163 0.000 0.893 39 L HN 0.247 nan 8.230 nan 0.000 0.433 40 A N 0.106 123.016 122.820 0.151 0.000 1.835 40 A HA -0.236 4.084 4.320 0.000 0.000 0.215 40 A C 2.491 180.114 177.584 0.064 0.000 1.199 40 A CA 1.681 53.791 52.037 0.121 0.000 0.615 40 A CB -0.672 18.428 19.000 0.166 0.000 0.838 40 A HN 0.391 nan 8.150 nan 0.000 0.444 41 R N -0.596 119.942 120.500 0.064 0.000 2.200 41 R HA -0.139 4.201 4.340 0.000 0.000 0.234 41 R C 0.767 177.067 176.300 0.000 0.000 1.127 41 R CA 1.636 57.754 56.100 0.030 0.000 0.989 41 R CB -0.148 30.176 30.300 0.041 0.000 0.869 41 R HN 0.409 nan 8.270 nan 0.000 0.459 42 E N -0.714 119.486 120.200 0.000 0.000 2.474 42 E HA 0.074 4.424 4.350 0.000 0.000 0.195 42 E C 0.921 177.371 176.600 -0.250 0.000 1.039 42 E CA 0.650 56.998 56.400 -0.087 0.000 0.881 42 E CB 0.860 30.552 29.700 -0.013 0.000 0.970 42 E HN 0.626 nan 8.360 nan 0.000 0.486 43 G N 0.767 109.474 108.800 -0.154 0.000 2.195 43 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 43 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 43 G C 0.831 175.644 174.900 -0.145 0.000 0.984 43 G CA 0.247 45.246 45.100 -0.169 0.000 0.633 43 G HN 0.280 nan 8.290 nan 0.000 0.525 44 F N 1.280 121.241 119.950 0.019 0.000 2.333 44 F HA 0.289 4.816 4.527 0.000 0.000 0.300 44 F C 1.757 177.537 175.800 -0.033 0.000 1.083 44 F CA 1.264 59.265 58.000 0.000 0.000 1.395 44 F CB -0.096 38.907 39.000 0.005 0.000 1.056 44 F HN 0.581 nan 8.300 nan 0.000 0.529 45 I N -4.914 115.744 120.570 0.146 0.000 3.195 45 I HA 0.327 4.497 4.170 0.000 0.000 0.313 45 I C 0.431 176.586 176.117 0.064 0.000 1.237 45 I CA -1.006 60.340 61.300 0.077 0.000 0.963 45 I CB 1.940 39.997 38.000 0.095 0.000 1.278 45 I HN -0.386 nan 8.210 nan 0.000 0.460 46 K N 1.771 122.210 120.400 0.065 0.000 2.432 46 K HA 0.423 4.743 4.320 0.000 0.000 0.196 46 K C 0.559 177.193 176.600 0.056 0.000 1.038 46 K CA 0.632 56.949 56.287 0.050 0.000 0.986 46 K CB 0.032 32.566 32.500 0.056 0.000 0.782 46 K HN 0.982 nan 8.250 nan 0.000 0.485 47 G N 0.656 109.531 108.800 0.126 0.000 2.362 47 G HA2 -0.051 3.909 3.960 0.000 0.000 0.656 47 G HA3 -0.051 3.909 3.960 0.000 0.000 0.656 47 G C -1.412 173.661 174.900 0.289 0.000 1.376 47 G CA -0.852 44.330 45.100 0.137 0.000 0.971 47 G HN 0.156 nan 8.290 nan 0.000 0.636 48 Y N -1.039 119.346 120.300 0.141 0.000 2.753 48 Y HA 0.934 5.484 4.550 0.000 0.000 0.324 48 Y C -0.074 175.910 175.900 0.140 0.000 1.147 48 Y CA -0.545 57.670 58.100 0.192 0.000 1.173 48 Y CB 1.591 40.114 38.460 0.106 0.000 1.361 48 Y HN 1.175 nan 8.280 nan 0.000 0.545 49 E N -0.564 119.787 120.200 0.252 0.000 2.389 49 E HA 0.362 4.712 4.350 0.000 0.000 0.281 49 E C -1.880 174.875 176.600 0.259 0.000 1.072 49 E CA -1.204 55.251 56.400 0.091 0.000 0.845 49 E CB 1.083 30.796 29.700 0.022 0.000 1.239 49 E HN 0.703 nan 8.360 nan 0.000 0.434 50 R N 1.306 121.917 120.500 0.185 0.000 2.351 50 R HA 0.330 4.670 4.340 0.000 0.000 0.318 50 R C 0.424 176.811 176.300 0.144 0.000 1.055 50 R CA 0.028 56.232 56.100 0.174 0.000 0.968 50 R CB 0.603 30.980 30.300 0.128 0.000 0.974 50 R HN 0.476 nan 8.270 nan 0.000 0.439 51 V N -1.032 118.982 119.914 0.166 0.000 3.221 51 V HA 0.662 4.782 4.120 0.000 0.000 0.305 51 V C -0.747 175.444 176.094 0.161 0.000 1.263 51 V CA -0.815 61.575 62.300 0.150 0.000 1.048 51 V CB 2.312 34.229 31.823 0.156 0.000 1.203 51 V HN 0.638 nan 8.190 nan 0.000 0.476 52 D N -1.517 118.979 120.400 0.159 0.000 2.927 52 D HA 0.693 5.333 4.640 0.000 0.000 0.219 52 D C -1.774 174.641 176.300 0.192 0.000 1.248 52 D CA -0.181 53.922 54.000 0.171 0.000 0.861 52 D CB 2.334 43.193 40.800 0.099 0.000 1.677 52 D HN 0.657 nan 8.370 nan 0.000 0.511 53 V N 3.271 123.351 119.914 0.278 0.000 2.567 53 V HA 0.298 4.418 4.120 0.000 0.000 0.298 53 V C -0.652 175.554 176.094 0.187 0.000 1.047 53 V CA -0.800 61.632 62.300 0.219 0.000 0.880 53 V CB 1.704 33.669 31.823 0.237 0.000 1.009 53 V HN 0.824 nan 8.190 nan 0.000 0.429 54 D N 4.016 124.478 120.400 0.104 0.000 2.772 54 D HA -0.156 4.484 4.640 0.000 0.000 0.233 54 D C 1.356 177.689 176.300 0.054 0.000 1.143 54 D CA 2.270 56.313 54.000 0.072 0.000 0.700 54 D CB -1.070 39.777 40.800 0.078 0.000 1.076 54 D HN 1.473 nan 8.370 nan 0.000 0.430 55 G N -1.014 107.818 108.800 0.052 0.000 2.304 55 G HA2 -0.401 3.559 3.960 0.000 0.000 0.252 55 G HA3 -0.401 3.559 3.960 0.000 0.000 0.252 55 G C 0.293 175.197 174.900 0.005 0.000 1.014 55 G CA 0.521 45.638 45.100 0.028 0.000 0.619 55 G HN 0.488 nan 8.290 nan 0.000 0.525 56 K N 2.734 123.129 120.400 -0.009 0.000 2.262 56 K HA 0.413 4.733 4.320 0.000 0.000 0.282 56 K C -2.256 174.225 176.600 -0.198 0.000 1.066 56 K CA -1.652 54.567 56.287 -0.114 0.000 0.901 56 K CB 1.642 34.059 32.500 -0.138 0.000 1.089 56 K HN 0.194 nan 8.250 nan 0.000 0.476 57 P HA -0.114 nan 4.420 nan 0.000 0.263 57 P C -1.163 175.946 177.300 -0.320 0.000 1.175 57 P CA 0.684 63.693 63.100 -0.151 0.000 0.761 57 P CB 0.334 31.973 31.700 -0.102 0.000 0.794 58 Y N 0.408 120.728 120.300 0.033 0.000 2.689 58 Y HA 0.445 4.995 4.550 0.000 0.000 0.333 58 Y C -0.042 175.888 175.900 0.049 0.000 1.208 58 Y CA -0.911 57.206 58.100 0.028 0.000 1.055 58 Y CB 1.460 39.932 38.460 0.020 0.000 1.304 58 Y HN 0.125 nan 8.280 nan 0.000 0.455 59 L N 1.993 123.373 121.223 0.262 0.000 2.346 59 L HA 0.650 4.990 4.340 0.000 0.000 0.276 59 L C -0.562 176.398 176.870 0.149 0.000 1.006 59 L CA -0.936 54.021 54.840 0.196 0.000 0.817 59 L CB 2.206 44.324 42.059 0.100 0.000 1.272 59 L HN 0.504 nan 8.230 nan 0.000 0.421 60 R N 2.296 122.904 120.500 0.180 0.000 2.246 60 R HA 0.535 4.875 4.340 0.000 0.000 0.332 60 R C -1.266 175.058 176.300 0.039 0.000 0.974 60 R CA -0.472 55.656 56.100 0.048 0.000 0.837 60 R CB 1.364 31.698 30.300 0.056 0.000 1.145 60 R HN 0.453 nan 8.270 nan 0.000 0.467 61 V N 5.657 125.523 119.914 -0.081 0.000 2.498 61 V HA 0.213 4.333 4.120 0.000 0.000 0.279 61 V C -0.616 175.328 176.094 -0.250 0.000 1.048 61 V CA -0.307 61.983 62.300 -0.016 0.000 0.967 61 V CB 0.903 32.709 31.823 -0.028 0.000 0.988 61 V HN 0.618 nan 8.190 nan 0.000 0.473 62 Y N 4.587 124.908 120.300 0.034 0.000 2.335 62 Y HA 0.474 5.024 4.550 0.000 0.000 0.339 62 Y C 0.206 176.086 175.900 -0.034 0.000 0.987 62 Y CA -0.812 57.293 58.100 0.008 0.000 1.140 62 Y CB 1.070 39.537 38.460 0.011 0.000 1.173 62 Y HN 0.343 nan 8.280 nan 0.000 0.486 63 L N 3.167 124.378 121.223 -0.020 0.000 2.469 63 L HA 0.464 4.804 4.340 0.000 0.000 0.253 63 L C -0.021 176.676 176.870 -0.288 0.000 1.143 63 L CA -0.665 54.061 54.840 -0.190 0.000 0.804 63 L CB 1.035 42.928 42.059 -0.276 0.000 1.214 63 L HN 0.573 nan 8.230 nan 0.000 0.476 64 K N 0.039 120.122 120.400 -0.529 0.000 2.464 64 K HA 0.562 4.882 4.320 0.000 0.000 0.253 64 K C -1.838 174.367 176.600 -0.658 0.000 0.933 64 K CA -0.473 55.561 56.287 -0.423 0.000 0.801 64 K CB 2.054 34.471 32.500 -0.138 0.000 1.271 64 K HN 0.373 nan 8.250 nan 0.000 0.430 65 Y N -0.576 119.775 120.300 0.085 0.000 2.677 65 Y HA 0.516 5.066 4.550 0.000 0.000 0.334 65 Y C 0.592 176.529 175.900 0.061 0.000 1.154 65 Y CA -1.124 57.030 58.100 0.091 0.000 1.070 65 Y CB 1.415 39.970 38.460 0.158 0.000 1.294 65 Y HN 0.659 nan 8.280 nan 0.000 0.475 66 G N 0.384 109.321 108.800 0.228 0.000 2.535 66 G HA2 0.563 4.523 3.960 0.000 0.000 0.303 66 G HA3 0.563 4.523 3.960 0.000 0.000 0.303 66 G C -2.660 172.290 174.900 0.083 0.000 1.237 66 G CA -1.730 43.444 45.100 0.125 0.000 0.986 66 G HN 0.406 nan 8.290 nan 0.000 0.494 67 P HA 0.099 nan 4.420 nan 0.000 0.269 67 P C 0.102 177.396 177.300 -0.010 0.000 1.209 67 P CA -0.303 62.809 63.100 0.019 0.000 0.776 67 P CB 1.056 32.767 31.700 0.020 0.000 0.876 68 R N 1.703 122.182 120.500 -0.035 0.000 2.861 68 R HA 0.068 4.408 4.340 0.000 0.000 0.268 68 R C 0.545 176.822 176.300 -0.038 0.000 1.027 68 R CA 0.386 56.449 56.100 -0.062 0.000 1.163 68 R CB 0.354 30.616 30.300 -0.063 0.000 1.060 68 R HN 0.522 nan 8.270 nan 0.000 0.483 69 R N 1.241 121.714 120.500 -0.046 0.000 2.803 69 R HA 0.256 4.596 4.340 0.000 0.000 0.276 69 R C -0.775 175.511 176.300 -0.024 0.000 0.978 69 R CA -1.093 54.992 56.100 -0.025 0.000 0.939 69 R CB 1.615 31.905 30.300 -0.017 0.000 1.179 69 R HN 0.507 nan 8.270 nan 0.000 0.472 70 Q N 0.655 120.447 119.800 -0.013 0.000 2.260 70 Q HA 0.505 4.845 4.340 0.000 0.000 0.242 70 Q C 0.657 176.651 176.000 -0.010 0.000 0.932 70 Q CA -0.084 55.712 55.803 -0.012 0.000 0.891 70 Q CB 1.579 30.314 28.738 -0.006 0.000 1.222 70 Q HN 0.885 nan 8.270 nan 0.000 0.453 71 G N 1.415 110.209 108.800 -0.010 0.000 2.566 71 G HA2 -0.115 3.845 3.960 0.000 0.000 0.599 71 G HA3 -0.115 3.845 3.960 0.000 0.000 0.599 71 G C -2.756 172.137 174.900 -0.011 0.000 1.292 71 G CA -1.114 43.982 45.100 -0.007 0.000 0.922 71 G HN 0.480 nan 8.290 nan 0.000 0.514 72 P HA 0.439 nan 4.420 nan 0.000 0.273 72 P C -0.122 177.170 177.300 -0.012 0.000 1.250 72 P CA 0.779 63.873 63.100 -0.009 0.000 0.793 72 P CB 0.319 32.017 31.700 -0.004 0.000 1.011 73 D N 0.227 120.618 120.400 -0.016 0.000 3.205 73 D HA -0.117 4.523 4.640 0.000 0.000 0.227 73 D C -1.391 174.887 176.300 -0.037 0.000 1.171 73 D CA 0.219 54.207 54.000 -0.020 0.000 0.929 73 D CB -0.242 40.557 40.800 -0.003 0.000 0.900 73 D HN 0.252 nan 8.370 nan 0.000 0.404 74 P HA -0.113 nan 4.420 nan 0.000 0.227 74 P C 0.082 177.305 177.300 -0.129 0.000 1.161 74 P CA 0.178 63.231 63.100 -0.078 0.000 0.788 74 P CB 0.182 31.834 31.700 -0.080 0.000 0.822 75 R N 2.427 122.814 120.500 -0.188 0.000 2.474 75 R HA -0.020 4.320 4.340 0.000 0.000 0.290 75 R C -1.664 174.449 176.300 -0.313 0.000 0.918 75 R CA -0.674 55.188 56.100 -0.397 0.000 1.130 75 R CB -1.142 28.966 30.300 -0.321 0.000 0.881 75 R HN 0.325 nan 8.270 nan 0.000 0.416 76 P HA -0.117 nan 4.420 nan 0.000 0.272 76 P C -0.493 176.832 177.300 0.042 0.000 1.248 76 P CA 0.044 63.059 63.100 -0.142 0.000 0.799 76 P CB 0.592 32.217 31.700 -0.125 0.000 0.997 77 E N 0.010 120.269 120.200 0.100 0.000 2.283 77 E HA 0.095 4.445 4.350 0.000 0.000 0.267 77 E C -0.177 176.519 176.600 0.161 0.000 1.045 77 E CA -0.577 55.896 56.400 0.123 0.000 0.884 77 E CB 0.688 30.448 29.700 0.101 0.000 1.106 77 E HN 0.303 nan 8.360 nan 0.000 0.408 78 Q N 1.409 121.240 119.800 0.052 0.000 2.256 78 Q HA 0.149 4.489 4.340 0.000 0.000 0.232 78 Q C 0.625 176.517 176.000 -0.180 0.000 0.965 78 Q CA -0.215 55.605 55.803 0.028 0.000 0.908 78 Q CB 1.970 30.659 28.738 -0.082 0.000 1.209 78 Q HN 0.477 nan 8.270 nan 0.000 0.489 79 V N 0.885 120.766 119.914 -0.055 0.000 2.685 79 V HA 0.033 4.153 4.120 0.000 0.000 0.244 79 V C 0.778 176.941 176.094 0.115 0.000 1.054 79 V CA 0.835 63.152 62.300 0.029 0.000 1.076 79 V CB 0.341 32.203 31.823 0.064 0.000 0.725 79 V HN 0.546 nan 8.190 nan 0.000 0.467 80 I N 0.309 120.885 120.570 0.011 0.000 2.313 80 I HA 0.239 4.409 4.170 0.000 0.000 0.286 80 I C 1.095 177.150 176.117 -0.104 0.000 1.091 80 I CA -0.180 61.104 61.300 -0.028 0.000 1.216 80 I CB 0.845 38.763 38.000 -0.137 0.000 1.434 80 I HN 0.255 nan 8.210 nan 0.000 0.487 81 H N 2.400 121.451 119.070 -0.031 0.000 2.357 81 H HA -0.020 4.536 4.556 0.000 0.000 0.301 81 H C 0.302 175.474 175.328 -0.261 0.000 1.082 81 H CA 1.185 57.181 56.048 -0.085 0.000 1.342 81 H CB -0.087 29.682 29.762 0.012 0.000 1.389 81 H HN 0.595 nan 8.280 nan 0.000 0.511 82 H N -1.284 117.499 119.070 -0.479 0.000 3.029 82 H HA 0.437 4.993 4.556 0.000 0.000 0.358 82 H C -1.913 173.059 175.328 -0.595 0.000 1.129 82 H CA -1.269 54.350 56.048 -0.714 0.000 1.230 82 H CB 1.331 30.140 29.762 -1.588 0.000 1.827 82 H HN 0.100 nan 8.280 nan 0.000 0.530 83 I N 4.331 124.423 120.570 -0.797 0.000 2.571 83 I HA 0.478 4.648 4.170 0.000 0.000 0.286 83 I C -1.805 173.955 176.117 -0.594 0.000 1.134 83 I CA -0.198 60.736 61.300 -0.610 0.000 1.052 83 I CB 1.104 38.862 38.000 -0.403 0.000 1.237 83 I HN 0.711 nan 8.210 nan 0.000 0.435 84 R N 5.940 126.139 120.500 -0.502 0.000 2.574 84 R HA 0.566 4.906 4.340 0.000 0.000 0.288 84 R C -1.023 175.179 176.300 -0.162 0.000 1.004 84 R CA -0.914 54.999 56.100 -0.312 0.000 0.895 84 R CB 1.533 31.657 30.300 -0.293 0.000 1.191 84 R HN 0.752 nan 8.270 nan 0.000 0.444 85 R N 4.872 125.300 120.500 -0.119 0.000 2.449 85 R HA 0.106 4.446 4.340 0.000 0.000 0.296 85 R C 0.732 177.002 176.300 -0.050 0.000 1.047 85 R CA -0.077 55.978 56.100 -0.075 0.000 1.018 85 R CB 0.485 30.749 30.300 -0.060 0.000 0.962 85 R HN 0.622 nan 8.270 nan 0.000 0.428 86 I N 1.360 121.908 120.570 -0.037 0.000 2.731 86 I HA -0.029 4.141 4.170 0.000 0.000 0.235 86 I C 0.877 176.971 176.117 -0.040 0.000 1.064 86 I CA 0.628 61.913 61.300 -0.026 0.000 1.439 86 I CB -0.849 37.140 38.000 -0.019 0.000 1.255 86 I HN 0.496 nan 8.210 nan 0.000 0.446 87 S N 1.898 117.566 115.700 -0.054 0.000 2.465 87 S HA 0.306 4.776 4.470 0.000 0.000 0.279 87 S C -0.309 174.258 174.600 -0.055 0.000 1.201 87 S CA -0.410 57.740 58.200 -0.083 0.000 1.053 87 S CB 0.178 63.294 63.200 -0.141 0.000 0.953 87 S HN 0.162 nan 8.310 nan 0.000 0.488 88 K N 4.724 125.095 120.400 -0.048 0.000 2.352 88 K HA 0.481 4.801 4.320 0.000 0.000 0.240 88 K C -1.943 174.641 176.600 -0.026 0.000 1.017 88 K CA -2.329 53.942 56.287 -0.028 0.000 0.851 88 K CB 0.969 33.454 32.500 -0.024 0.000 1.261 88 K HN 0.228 nan 8.250 nan 0.000 0.451 89 P HA -0.185 nan 4.420 nan 0.000 0.223 89 P C 0.972 178.267 177.300 -0.009 0.000 1.144 89 P CA 1.284 64.378 63.100 -0.010 0.000 0.783 89 P CB 0.070 31.767 31.700 -0.006 0.000 0.771 90 G N 0.214 109.007 108.800 -0.012 0.000 2.404 90 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 90 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 90 G C 0.952 175.847 174.900 -0.008 0.000 1.174 90 G CA 0.141 45.235 45.100 -0.009 0.000 0.780 90 G HN 0.327 nan 8.290 nan 0.000 0.537 91 R N 0.077 120.568 120.500 -0.016 0.000 2.518 91 R HA 0.210 4.550 4.340 0.000 0.000 0.287 91 R C -0.716 175.555 176.300 -0.049 0.000 1.135 91 R CA -0.733 55.356 56.100 -0.018 0.000 0.967 91 R CB 1.210 31.502 30.300 -0.014 0.000 1.212 91 R HN 0.133 nan 8.270 nan 0.000 0.422 92 R N 2.087 122.549 120.500 -0.063 0.000 2.577 92 R HA 0.543 4.883 4.340 0.000 0.000 0.269 92 R C -0.306 175.825 176.300 -0.282 0.000 1.084 92 R CA -0.747 55.245 56.100 -0.180 0.000 1.163 92 R CB 0.717 30.927 30.300 -0.149 0.000 1.100 92 R HN 0.287 nan 8.270 nan 0.000 0.547 93 V N 1.266 120.852 119.914 -0.546 0.000 2.888 93 V HA 0.410 4.530 4.120 0.000 0.000 0.309 93 V C -1.505 174.068 176.094 -0.867 0.000 1.114 93 V CA -0.804 61.199 62.300 -0.496 0.000 0.940 93 V CB 1.889 33.574 31.823 -0.230 0.000 1.021 93 V HN 0.608 nan 8.190 nan 0.000 0.426 94 Y N 2.557 122.869 120.300 0.019 0.000 2.477 94 Y HA 0.748 5.298 4.550 0.000 0.000 0.347 94 Y C -0.181 175.731 175.900 0.020 0.000 0.981 94 Y CA -1.150 56.962 58.100 0.019 0.000 1.033 94 Y CB 2.367 40.836 38.460 0.014 0.000 1.245 94 Y HN 0.484 nan 8.280 nan 0.000 0.455 95 V N -0.087 119.916 119.914 0.149 0.000 2.577 95 V HA 0.966 5.086 4.120 0.000 0.000 0.303 95 V C 0.141 176.288 176.094 0.088 0.000 1.042 95 V CA -0.863 61.493 62.300 0.093 0.000 0.872 95 V CB 1.217 33.073 31.823 0.056 0.000 0.998 95 V HN 0.943 nan 8.190 nan 0.000 0.423 96 G N 1.794 110.636 108.800 0.070 0.000 2.527 96 G HA2 0.370 4.330 3.960 0.000 0.000 0.248 96 G HA3 0.370 4.330 3.960 0.000 0.000 0.248 96 G C 0.896 175.823 174.900 0.044 0.000 1.231 96 G CA 0.141 45.273 45.100 0.054 0.000 0.838 96 G HN 1.403 nan 8.290 nan 0.000 0.570 97 V N 1.252 121.189 119.914 0.038 0.000 2.357 97 V HA -0.290 3.830 4.120 0.000 0.000 0.257 97 V C 2.694 178.804 176.094 0.027 0.000 1.082 97 V CA 3.054 65.373 62.300 0.032 0.000 1.078 97 V CB -0.446 31.393 31.823 0.027 0.000 0.663 97 V HN 0.898 nan 8.190 nan 0.000 0.455 98 K N -0.669 119.746 120.400 0.025 0.000 2.155 98 K HA -0.122 4.198 4.320 0.000 0.000 0.203 98 K C 1.967 178.580 176.600 0.022 0.000 1.052 98 K CA 1.693 57.992 56.287 0.021 0.000 0.948 98 K CB -0.281 32.230 32.500 0.018 0.000 0.728 98 K HN 0.539 nan 8.250 nan 0.000 0.448 99 E N 1.316 121.533 120.200 0.028 0.000 2.216 99 E HA 0.042 4.392 4.350 0.000 0.000 0.192 99 E C 0.280 176.897 176.600 0.028 0.000 0.988 99 E CA -0.144 56.273 56.400 0.028 0.000 0.834 99 E CB -0.043 29.678 29.700 0.035 0.000 0.772 99 E HN 0.211 nan 8.360 nan 0.000 0.479 100 I N 3.404 123.993 120.570 0.032 0.000 3.248 100 I HA -0.172 3.998 4.170 0.000 0.000 0.344 100 I C -1.980 174.153 176.117 0.026 0.000 1.190 100 I CA -0.521 60.798 61.300 0.031 0.000 1.489 100 I CB -0.406 37.614 38.000 0.033 0.000 1.285 100 I HN -0.104 nan 8.210 nan 0.000 0.516 101 P HA 0.249 nan 4.420 nan 0.000 0.274 101 P C -0.880 176.434 177.300 0.022 0.000 1.246 101 P CA -0.391 62.724 63.100 0.025 0.000 0.795 101 P CB 0.569 32.290 31.700 0.035 0.000 1.006 102 R N 0.640 121.146 120.500 0.010 0.000 2.477 102 R HA 0.316 4.656 4.340 0.000 0.000 0.285 102 R C -1.045 175.245 176.300 -0.016 0.000 1.415 102 R CA -0.502 55.599 56.100 0.001 0.000 1.446 102 R CB 0.112 30.405 30.300 -0.012 0.000 1.110 102 R HN 0.158 nan 8.270 nan 0.000 0.590 103 V N 3.263 123.182 119.914 0.008 0.000 2.625 103 V HA -0.103 4.017 4.120 0.000 0.000 0.305 103 V C 0.840 176.868 176.094 -0.110 0.000 1.055 103 V CA 0.334 62.630 62.300 -0.007 0.000 1.209 103 V CB -0.085 31.802 31.823 0.107 0.000 0.877 103 V HN 0.692 nan 8.190 nan 0.000 0.489 104 R N 4.091 124.424 120.500 -0.278 0.000 2.709 104 R HA -0.214 4.126 4.340 0.000 0.000 0.275 104 R C 0.738 176.907 176.300 -0.218 0.000 0.947 104 R CA 0.769 56.631 56.100 -0.397 0.000 0.784 104 R CB -1.375 28.587 30.300 -0.564 0.000 2.000 104 R HN 0.845 nan 8.270 nan 0.000 0.517 105 R N 1.058 121.459 120.500 -0.165 0.000 2.968 105 R HA -0.278 4.062 4.340 0.000 0.000 0.225 105 R C 1.316 177.567 176.300 -0.081 0.000 0.838 105 R CA 2.496 58.530 56.100 -0.110 0.000 0.569 105 R CB -1.562 28.671 30.300 -0.112 0.000 1.082 105 R HN 1.305 nan 8.270 nan 0.000 0.496 106 G N -1.412 107.350 108.800 -0.062 0.000 2.399 106 G HA2 -0.373 3.587 3.960 0.000 0.000 0.216 106 G HA3 -0.373 3.587 3.960 0.000 0.000 0.216 106 G C 0.957 175.848 174.900 -0.015 0.000 1.096 106 G CA 0.115 45.197 45.100 -0.031 0.000 0.650 106 G HN 0.326 nan 8.290 nan 0.000 0.512 107 L N 1.566 122.770 121.223 -0.030 0.000 2.012 107 L HA 0.231 4.571 4.340 0.000 0.000 0.210 107 L C 2.083 179.000 176.870 0.078 0.000 1.073 107 L CA 1.370 56.213 54.840 0.004 0.000 0.748 107 L CB -0.793 41.254 42.059 -0.020 0.000 0.891 107 L HN 0.508 nan 8.230 nan 0.000 0.431 108 G N -0.579 108.265 108.800 0.073 0.000 2.425 108 G HA2 0.470 4.430 3.960 0.000 0.000 0.302 108 G HA3 0.470 4.430 3.960 0.000 0.000 0.302 108 G C -0.778 174.242 174.900 0.200 0.000 1.159 108 G CA -0.503 44.729 45.100 0.220 0.000 0.865 108 G HN 0.031 nan 8.290 nan 0.000 0.515 109 I N 0.280 121.020 120.570 0.284 0.000 2.797 109 I HA 0.668 4.838 4.170 0.000 0.000 0.310 109 I C -0.020 176.211 176.117 0.189 0.000 0.990 109 I CA -0.982 60.451 61.300 0.221 0.000 1.228 109 I CB 1.874 40.046 38.000 0.287 0.000 1.406 109 I HN 0.535 nan 8.210 nan 0.000 0.534 110 A N 7.878 130.776 122.820 0.130 0.000 2.768 110 A HA 0.460 4.780 4.320 0.000 0.000 0.298 110 A C -0.671 176.953 177.584 0.067 0.000 1.159 110 A CA -0.481 51.614 52.037 0.096 0.000 0.783 110 A CB 0.077 19.132 19.000 0.092 0.000 1.333 110 A HN 0.617 nan 8.150 nan 0.000 0.412 111 I N 2.898 123.498 120.570 0.049 0.000 2.754 111 I HA 0.402 4.572 4.170 0.000 0.000 0.285 111 I C 0.106 176.239 176.117 0.026 0.000 1.166 111 I CA 0.315 61.632 61.300 0.030 0.000 1.417 111 I CB 0.794 38.791 38.000 -0.006 0.000 1.382 111 I HN 0.683 nan 8.210 nan 0.000 0.588 112 L N 2.414 123.659 121.223 0.037 0.000 2.643 112 L HA 0.465 4.805 4.340 0.000 0.000 0.257 112 L C -1.021 175.894 176.870 0.076 0.000 0.922 112 L CA -0.677 54.196 54.840 0.055 0.000 0.909 112 L CB 1.750 43.840 42.059 0.053 0.000 1.424 112 L HN 0.467 nan 8.230 nan 0.000 0.422 113 S N 1.638 117.405 115.700 0.112 0.000 2.499 113 S HA 0.850 5.320 4.470 0.000 0.000 0.279 113 S C -0.049 174.626 174.600 0.126 0.000 1.219 113 S CA 0.502 58.790 58.200 0.146 0.000 1.062 113 S CB 0.876 64.213 63.200 0.228 0.000 0.978 113 S HN 0.955 nan 8.310 nan 0.000 0.489 114 T N 0.670 115.286 114.554 0.104 0.000 2.864 114 T HA 0.426 4.776 4.350 0.000 0.000 0.289 114 T C 1.108 175.848 174.700 0.068 0.000 1.082 114 T CA -0.200 61.950 62.100 0.083 0.000 1.009 114 T CB 0.882 69.790 68.868 0.066 0.000 1.234 114 T HN 0.602 nan 8.240 nan 0.000 0.526 115 S N -0.748 114.982 115.700 0.050 0.000 2.584 115 S HA 0.014 4.484 4.470 0.000 0.000 0.240 115 S C 0.700 175.320 174.600 0.035 0.000 0.975 115 S CA 0.336 58.557 58.200 0.035 0.000 0.949 115 S CB -0.655 62.558 63.200 0.021 0.000 0.761 115 S HN 0.679 nan 8.310 nan 0.000 0.536 116 K N 1.905 122.330 120.400 0.042 0.000 3.082 116 K HA 0.455 4.775 4.320 0.000 0.000 0.203 116 K C 0.812 177.442 176.600 0.049 0.000 1.177 116 K CA 0.042 56.353 56.287 0.040 0.000 1.041 116 K CB 0.368 32.889 32.500 0.035 0.000 1.312 116 K HN 0.428 nan 8.250 nan 0.000 0.526 117 G N 0.189 109.024 108.800 0.059 0.000 2.692 117 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 117 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 117 G C -0.260 174.687 174.900 0.079 0.000 1.340 117 G CA -0.510 44.633 45.100 0.070 0.000 0.896 117 G HN 0.190 nan 8.290 nan 0.000 0.570 118 V N 0.126 120.084 119.914 0.073 0.000 2.406 118 V HA 0.701 4.821 4.120 0.000 0.000 0.272 118 V C 0.879 176.998 176.094 0.042 0.000 1.043 118 V CA -0.356 61.979 62.300 0.059 0.000 0.915 118 V CB 0.534 32.371 31.823 0.024 0.000 0.988 118 V HN 0.745 nan 8.190 nan 0.000 0.466 119 L N 3.515 124.764 121.223 0.044 0.000 2.230 119 L HA 0.841 5.181 4.340 0.000 0.000 0.255 119 L C 0.433 177.329 176.870 0.043 0.000 1.039 119 L CA -0.698 54.167 54.840 0.041 0.000 0.846 119 L CB 2.476 44.560 42.059 0.042 0.000 1.419 119 L HN 0.735 nan 8.230 nan 0.000 0.435 120 T N -4.399 110.183 114.554 0.046 0.000 2.938 120 T HA 0.215 4.565 4.350 0.000 0.000 0.285 120 T C 0.580 175.311 174.700 0.051 0.000 1.028 120 T CA -0.369 61.764 62.100 0.055 0.000 1.005 120 T CB 1.514 70.422 68.868 0.066 0.000 1.157 120 T HN 0.758 nan 8.240 nan 0.000 0.550 121 D N 1.201 121.634 120.400 0.056 0.000 2.182 121 D HA -0.270 4.370 4.640 0.000 0.000 0.193 121 D C 1.860 178.184 176.300 0.040 0.000 0.999 121 D CA 1.170 55.199 54.000 0.047 0.000 0.850 121 D CB -0.563 40.266 40.800 0.048 0.000 0.994 121 D HN 0.587 nan 8.370 nan 0.000 0.450 122 R N 0.939 121.462 120.500 0.038 0.000 2.191 122 R HA -0.257 4.083 4.340 0.000 0.000 0.248 122 R C 2.558 178.875 176.300 0.029 0.000 1.127 122 R CA 2.366 58.484 56.100 0.030 0.000 0.943 122 R CB -0.456 29.862 30.300 0.029 0.000 0.891 122 R HN 0.492 nan 8.270 nan 0.000 0.439 123 E N -0.737 119.482 120.200 0.032 0.000 2.033 123 E HA -0.208 4.143 4.350 0.000 0.000 0.199 123 E C 1.837 178.454 176.600 0.030 0.000 1.011 123 E CA 1.508 57.926 56.400 0.030 0.000 0.815 123 E CB -0.164 29.555 29.700 0.033 0.000 0.755 123 E HN 0.454 nan 8.360 nan 0.000 0.451 124 A N 0.682 123.523 122.820 0.034 0.000 2.168 124 A HA -0.108 4.212 4.320 0.000 0.000 0.215 124 A C 1.945 179.548 177.584 0.031 0.000 1.152 124 A CA 0.789 52.846 52.037 0.035 0.000 0.716 124 A CB -0.254 18.771 19.000 0.041 0.000 0.794 124 A HN 0.057 nan 8.150 nan 0.000 0.465 125 R N -0.005 120.512 120.500 0.028 0.000 2.161 125 R HA -0.011 4.329 4.340 0.000 0.000 0.213 125 R C 2.072 178.385 176.300 0.021 0.000 1.055 125 R CA 1.284 57.399 56.100 0.025 0.000 0.996 125 R CB -0.129 30.185 30.300 0.023 0.000 0.901 125 R HN 0.534 nan 8.270 nan 0.000 0.456 126 K N 0.051 120.463 120.400 0.021 0.000 2.296 126 K HA -0.015 4.305 4.320 0.000 0.000 0.200 126 K C 1.313 177.924 176.600 0.018 0.000 1.048 126 K CA 0.675 56.973 56.287 0.018 0.000 0.966 126 K CB 0.271 32.781 32.500 0.017 0.000 0.754 126 K HN 0.150 nan 8.250 nan 0.000 0.466 127 L N 0.741 121.976 121.223 0.021 0.000 2.567 127 L HA 0.158 4.498 4.340 0.000 0.000 0.225 127 L C 0.823 177.705 176.870 0.020 0.000 1.119 127 L CA 1.292 56.144 54.840 0.021 0.000 0.871 127 L CB -0.581 41.493 42.059 0.024 0.000 1.036 127 L HN 0.596 nan 8.230 nan 0.000 0.459 128 G N 1.532 110.344 108.800 0.020 0.000 2.272 128 G HA2 -0.206 3.754 3.960 0.000 0.000 0.280 128 G HA3 -0.206 3.754 3.960 0.000 0.000 0.280 128 G C 0.092 175.005 174.900 0.022 0.000 1.067 128 G CA 0.556 45.667 45.100 0.020 0.000 0.902 128 G HN 0.378 nan 8.290 nan 0.000 0.500 129 V N -2.309 117.622 119.914 0.028 0.000 3.007 129 V HA 1.070 5.190 4.120 0.000 0.000 0.311 129 V C 0.343 176.461 176.094 0.040 0.000 1.120 129 V CA 0.136 62.455 62.300 0.032 0.000 0.980 129 V CB 2.284 34.127 31.823 0.034 0.000 1.033 129 V HN 1.547 nan 8.190 nan 0.000 0.429 130 G N 0.309 109.136 108.800 0.046 0.000 2.658 130 G HA2 0.968 4.928 3.960 0.000 0.000 0.292 130 G HA3 0.968 4.928 3.960 0.000 0.000 0.292 130 G C -0.344 174.607 174.900 0.084 0.000 1.320 130 G CA -0.330 44.807 45.100 0.062 0.000 0.933 130 G HN 1.780 nan 8.290 nan 0.000 0.476 131 G N -1.315 107.556 108.800 0.119 0.000 2.494 131 G HA2 0.467 4.427 3.960 0.000 0.000 0.308 131 G HA3 0.467 4.427 3.960 0.000 0.000 0.308 131 G C -1.415 173.624 174.900 0.231 0.000 1.263 131 G CA -0.626 44.575 45.100 0.170 0.000 0.840 131 G HN 0.666 nan 8.290 nan 0.000 0.479 132 E N -0.097 120.241 120.200 0.230 0.000 2.289 132 E HA 0.381 4.731 4.350 0.000 0.000 0.278 132 E C -0.515 176.097 176.600 0.020 0.000 1.032 132 E CA -0.431 56.002 56.400 0.055 0.000 0.854 132 E CB 1.062 30.808 29.700 0.077 0.000 1.046 132 E HN 0.361 nan 8.360 nan 0.000 0.409 133 L N 6.316 127.507 121.223 -0.052 0.000 2.313 133 L HA 0.090 4.430 4.340 0.000 0.000 0.282 133 L C 0.827 177.687 176.870 -0.015 0.000 1.092 133 L CA -0.521 54.309 54.840 -0.017 0.000 0.831 133 L CB 0.583 42.625 42.059 -0.028 0.000 1.159 133 L HN 0.751 nan 8.230 nan 0.000 0.442 134 I N 3.269 123.846 120.570 0.011 0.000 2.628 134 I HA 0.039 4.209 4.170 0.000 0.000 0.255 134 I C 0.809 176.915 176.117 -0.018 0.000 1.119 134 I CA 0.720 62.028 61.300 0.013 0.000 1.448 134 I CB -0.591 37.416 38.000 0.011 0.000 1.133 134 I HN 0.758 nan 8.210 nan 0.000 0.438 135 C N -0.087 119.199 119.300 -0.024 0.000 3.180 135 C HA 0.579 5.039 4.460 0.000 0.000 0.334 135 C C -1.276 173.702 174.990 -0.021 0.000 1.399 135 C CA -1.064 57.928 59.018 -0.043 0.000 1.185 135 C CB 1.367 29.055 27.740 -0.086 0.000 1.498 135 C HN 0.531 nan 8.230 nan 0.000 0.426 136 E N 0.232 120.412 120.200 -0.034 0.000 2.366 136 E HA 0.785 5.135 4.350 0.000 0.000 0.278 136 E C -1.756 174.835 176.600 -0.015 0.000 0.923 136 E CA -0.821 55.606 56.400 0.044 0.000 0.761 136 E CB 2.253 32.041 29.700 0.147 0.000 1.231 136 E HN 0.947 nan 8.360 nan 0.000 0.443 137 V N 2.579 122.528 119.914 0.059 0.000 2.668 137 V HA 0.614 4.734 4.120 0.000 0.000 0.304 137 V C -0.732 175.453 176.094 0.152 0.000 1.071 137 V CA -0.596 61.621 62.300 -0.139 0.000 0.894 137 V CB 0.995 32.554 31.823 -0.439 0.000 1.008 137 V HN 0.822 nan 8.190 nan 0.000 0.425 138 W N 0.000 121.298 121.300 -0.003 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.459 57.345 0.190 0.000 1.226 138 W CB 0.000 29.530 29.460 0.116 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535