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 1vdm_1_E DATA FIRST_RESID 1 DATA SEQUENCE MDKVYLTWWQ VDRAIFALAE KLREYKPDVI IGVARGGLIP AVRLSHILGD DATA SEQUENCE IPLKVIDVKF YKGIXXXXEK PVITIPIHGD LKDKRVVIVD DVSDTGKTLE DATA SEQUENCE VVIEEVKKLG AKEIKIACLA MKPWTSVVPD YYVFRTEKWI VFPWEEFPVI DATA SEQUENCE EKE 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 D N 0.572 120.986 120.400 0.023 0.000 2.319 2 D HA 0.137 4.777 4.640 0.000 0.000 0.230 2 D C -0.232 176.067 176.300 -0.002 0.000 1.094 2 D CA 0.253 54.260 54.000 0.011 0.000 0.856 2 D CB 0.369 41.173 40.800 0.007 0.000 0.915 2 D HN 0.289 nan 8.370 nan 0.000 0.517 3 K N -0.232 120.158 120.400 -0.018 0.000 2.281 3 K HA 0.565 4.885 4.320 0.000 0.000 0.242 3 K C -1.174 175.301 176.600 -0.209 0.000 0.971 3 K CA -1.183 55.011 56.287 -0.156 0.000 0.834 3 K CB 2.947 35.236 32.500 -0.351 0.000 1.181 3 K HN -0.176 nan 8.250 nan 0.000 0.435 4 V N 3.041 122.745 119.914 -0.350 0.000 2.347 4 V HA 0.227 4.347 4.120 0.000 0.000 0.280 4 V C -1.301 174.499 176.094 -0.490 0.000 1.021 4 V CA -0.622 61.488 62.300 -0.317 0.000 0.847 4 V CB 0.258 31.878 31.823 -0.339 0.000 0.990 4 V HN 0.551 nan 8.190 nan 0.000 0.444 5 Y N 5.226 125.367 120.300 -0.264 0.000 2.434 5 Y HA 0.464 5.014 4.550 0.000 0.000 0.341 5 Y C 0.291 176.027 175.900 -0.272 0.000 0.965 5 Y CA -0.609 57.337 58.100 -0.256 0.000 1.205 5 Y CB 0.967 39.326 38.460 -0.170 0.000 1.121 5 Y HN 0.408 nan 8.280 nan 0.000 0.507 6 L N 4.605 125.661 121.223 -0.278 0.000 2.319 6 L HA 0.268 4.608 4.340 0.000 0.000 0.280 6 L C 0.745 177.520 176.870 -0.158 0.000 1.099 6 L CA -0.480 54.187 54.840 -0.289 0.000 0.828 6 L CB 0.918 42.728 42.059 -0.415 0.000 1.150 6 L HN 0.675 nan 8.230 nan 0.000 0.442 7 T N -1.672 112.853 114.554 -0.049 0.000 2.816 7 T HA 0.085 4.435 4.350 0.000 0.000 0.282 7 T C 0.856 175.618 174.700 0.103 0.000 0.993 7 T CA -0.412 61.722 62.100 0.056 0.000 0.994 7 T CB 0.799 69.772 68.868 0.176 0.000 1.025 7 T HN 0.548 nan 8.240 nan 0.000 0.529 8 W N -0.521 120.926 121.300 0.246 0.000 2.402 8 W HA 0.112 4.772 4.660 0.000 0.000 0.286 8 W C 2.213 178.954 176.519 0.370 0.000 1.221 8 W CA -0.258 57.264 57.345 0.294 0.000 1.257 8 W CB -0.086 29.529 29.460 0.257 0.000 1.120 8 W HN 0.809 nan 8.180 nan 0.000 0.551 9 W N 0.783 122.277 121.300 0.324 0.000 2.436 9 W HA -0.190 4.471 4.660 0.000 0.000 0.284 9 W C 1.787 178.435 176.519 0.215 0.000 1.225 9 W CA 1.017 58.499 57.345 0.228 0.000 1.271 9 W CB -0.065 29.488 29.460 0.156 0.000 1.114 9 W HN -0.021 nan 8.180 nan 0.000 0.559 10 Q N -0.129 119.784 119.800 0.187 0.000 2.083 10 Q HA -0.188 4.152 4.340 0.000 0.000 0.198 10 Q C 2.139 178.266 176.000 0.210 0.000 0.969 10 Q CA 1.730 57.593 55.803 0.101 0.000 0.838 10 Q CB -0.401 28.390 28.738 0.088 0.000 0.900 10 Q HN 0.126 nan 8.270 nan 0.000 0.436 11 V N 1.334 121.408 119.914 0.267 0.000 2.343 11 V HA -0.245 3.875 4.120 0.000 0.000 0.247 11 V C 1.624 177.893 176.094 0.292 0.000 1.051 11 V CA 1.836 64.333 62.300 0.327 0.000 1.036 11 V CB -0.406 31.626 31.823 0.347 0.000 0.654 11 V HN 0.325 nan 8.190 nan 0.000 0.451 12 D N -0.084 120.508 120.400 0.321 0.000 2.097 12 D HA -0.124 4.516 4.640 0.000 0.000 0.195 12 D C 2.454 178.803 176.300 0.082 0.000 0.989 12 D CA 1.178 55.347 54.000 0.281 0.000 0.827 12 D CB -0.194 40.883 40.800 0.461 0.000 0.966 12 D HN 0.344 nan 8.370 nan 0.000 0.456 13 R N 0.409 120.779 120.500 -0.216 0.000 2.152 13 R HA -0.019 4.321 4.340 0.000 0.000 0.232 13 R C 2.166 178.423 176.300 -0.072 0.000 1.117 13 R CA 0.984 56.898 56.100 -0.311 0.000 0.981 13 R CB -0.103 29.805 30.300 -0.653 0.000 0.870 13 R HN 0.081 nan 8.270 nan 0.000 0.451 14 A N 1.403 124.209 122.820 -0.023 0.000 1.855 14 A HA -0.112 4.208 4.320 0.000 0.000 0.215 14 A C 2.119 179.708 177.584 0.009 0.000 1.191 14 A CA 1.036 53.040 52.037 -0.056 0.000 0.613 14 A CB -0.435 18.554 19.000 -0.018 0.000 0.829 14 A HN 0.147 nan 8.150 nan 0.000 0.442 15 I N -1.675 118.945 120.570 0.083 0.000 2.264 15 I HA -0.260 3.910 4.170 0.000 0.000 0.248 15 I C 2.357 178.516 176.117 0.071 0.000 1.111 15 I CA 1.652 63.001 61.300 0.082 0.000 1.382 15 I CB -0.323 37.758 38.000 0.135 0.000 1.060 15 I HN 0.452 nan 8.210 nan 0.000 0.418 16 F N 1.532 121.471 119.950 -0.019 0.000 2.186 16 F HA -0.125 4.402 4.527 0.000 0.000 0.299 16 F C 2.419 178.185 175.800 -0.056 0.000 1.090 16 F CA 1.179 59.165 58.000 -0.023 0.000 1.307 16 F CB -0.176 38.816 39.000 -0.013 0.000 1.019 16 F HN -0.020 nan 8.300 nan 0.000 0.489 17 A N 0.707 123.587 122.820 0.100 0.000 1.873 17 A HA -0.106 4.214 4.320 0.000 0.000 0.215 17 A C 2.263 179.773 177.584 -0.124 0.000 1.186 17 A CA 1.667 53.702 52.037 -0.004 0.000 0.616 17 A CB -1.166 17.812 19.000 -0.036 0.000 0.823 17 A HN 0.442 nan 8.150 nan 0.000 0.442 18 L N -0.605 120.543 121.223 -0.125 0.000 2.042 18 L HA -0.252 4.088 4.340 0.000 0.000 0.210 18 L C 3.120 179.836 176.870 -0.255 0.000 1.076 18 L CA 1.185 55.917 54.840 -0.181 0.000 0.749 18 L CB -0.670 41.319 42.059 -0.116 0.000 0.893 18 L HN 0.460 nan 8.230 nan 0.000 0.432 19 A N -0.051 122.628 122.820 -0.234 0.000 1.908 19 A HA -0.276 4.044 4.320 0.000 0.000 0.218 19 A C 2.187 179.596 177.584 -0.293 0.000 1.181 19 A CA 2.040 53.919 52.037 -0.264 0.000 0.627 19 A CB -0.510 18.312 19.000 -0.297 0.000 0.818 19 A HN 0.387 nan 8.150 nan 0.000 0.445 20 E N -0.101 119.898 120.200 -0.335 0.000 2.204 20 E HA -0.135 4.215 4.350 0.000 0.000 0.195 20 E C 1.817 178.303 176.600 -0.191 0.000 0.990 20 E CA 1.222 57.467 56.400 -0.260 0.000 0.821 20 E CB -0.010 29.552 29.700 -0.230 0.000 0.750 20 E HN 0.401 nan 8.360 nan 0.000 0.477 21 K N -0.202 120.055 120.400 -0.239 0.000 2.137 21 K HA 0.065 4.385 4.320 0.000 0.000 0.202 21 K C 2.071 178.478 176.600 -0.322 0.000 1.052 21 K CA 0.546 56.682 56.287 -0.253 0.000 0.961 21 K CB -0.352 31.948 32.500 -0.334 0.000 0.741 21 K HN 0.256 nan 8.250 nan 0.000 0.452 22 L N 0.797 121.779 121.223 -0.402 0.000 2.456 22 L HA -0.060 4.280 4.340 0.000 0.000 0.224 22 L C 2.303 179.135 176.870 -0.064 0.000 1.148 22 L CA 0.671 55.361 54.840 -0.251 0.000 0.825 22 L CB -0.182 41.742 42.059 -0.225 0.000 0.937 22 L HN 0.116 nan 8.230 nan 0.000 0.450 23 R N 0.064 120.506 120.500 -0.097 0.000 2.148 23 R HA -0.109 4.231 4.340 0.000 0.000 0.223 23 R C 1.815 178.104 176.300 -0.019 0.000 1.088 23 R CA 0.940 57.002 56.100 -0.062 0.000 0.985 23 R CB -0.057 30.192 30.300 -0.086 0.000 0.880 23 R HN 0.509 nan 8.270 nan 0.000 0.451 24 E N -0.511 119.691 120.200 0.004 0.000 2.274 24 E HA -0.182 4.168 4.350 0.000 0.000 0.194 24 E C 1.175 177.845 176.600 0.116 0.000 0.996 24 E CA 0.740 57.166 56.400 0.045 0.000 0.840 24 E CB -0.001 29.730 29.700 0.052 0.000 0.772 24 E HN 0.323 nan 8.360 nan 0.000 0.491 25 Y N 1.720 122.007 120.300 -0.021 0.000 2.476 25 Y HA 0.074 4.625 4.550 0.000 0.000 0.283 25 Y C -0.135 175.758 175.900 -0.010 0.000 1.109 25 Y CA 0.402 58.507 58.100 0.008 0.000 1.246 25 Y CB 0.437 38.919 38.460 0.036 0.000 1.068 25 Y HN -0.266 nan 8.280 nan 0.000 0.552 26 K N 1.242 121.592 120.400 -0.082 0.000 3.689 26 K HA -0.160 4.160 4.320 0.000 0.000 0.276 26 K C -2.671 173.733 176.600 -0.326 0.000 0.932 26 K CA 0.426 56.611 56.287 -0.169 0.000 0.758 26 K CB -1.640 30.777 32.500 -0.138 0.000 1.500 26 K HN 0.343 nan 8.250 nan 0.000 0.448 27 P HA 0.019 nan 4.420 nan 0.000 0.271 27 P C -0.083 177.122 177.300 -0.158 0.000 1.218 27 P CA 0.034 62.965 63.100 -0.281 0.000 0.780 27 P CB 0.719 32.424 31.700 0.010 0.000 0.901 28 D N 0.218 120.536 120.400 -0.136 0.000 2.301 28 D HA 0.074 4.714 4.640 0.000 0.000 0.206 28 D C 0.428 176.697 176.300 -0.051 0.000 0.979 28 D CA 0.770 54.718 54.000 -0.087 0.000 0.874 28 D CB 0.485 41.236 40.800 -0.081 0.000 0.968 28 D HN 0.128 nan 8.370 nan 0.000 0.510 29 V N 0.292 120.187 119.914 -0.032 0.000 3.087 29 V HA 0.424 4.544 4.120 0.000 0.000 0.306 29 V C -1.701 174.396 176.094 0.005 0.000 1.187 29 V CA -0.839 61.452 62.300 -0.015 0.000 0.999 29 V CB 2.691 34.508 31.823 -0.010 0.000 1.049 29 V HN -0.165 nan 8.190 nan 0.000 0.431 30 I N 5.460 126.029 120.570 -0.002 0.000 2.433 30 I HA 0.503 4.673 4.170 0.000 0.000 0.292 30 I C -0.854 175.264 176.117 0.003 0.000 1.001 30 I CA -0.731 60.573 61.300 0.006 0.000 1.119 30 I CB 1.940 39.932 38.000 -0.013 0.000 1.289 30 I HN 0.364 nan 8.210 nan 0.000 0.438 31 I N 5.269 125.847 120.570 0.013 0.000 2.330 31 I HA 0.315 4.485 4.170 0.000 0.000 0.286 31 I C 0.628 176.746 176.117 0.001 0.000 1.025 31 I CA -0.194 61.112 61.300 0.009 0.000 1.197 31 I CB 0.922 38.933 38.000 0.018 0.000 1.358 31 I HN 0.582 nan 8.210 nan 0.000 0.467 32 G N 6.020 114.814 108.800 -0.011 0.000 2.325 32 G HA2 0.455 4.415 3.960 0.000 0.000 0.298 32 G HA3 0.455 4.415 3.960 0.000 0.000 0.298 32 G C -0.279 174.610 174.900 -0.018 0.000 1.134 32 G CA -0.284 44.802 45.100 -0.023 0.000 0.876 32 G HN 0.350 nan 8.290 nan 0.000 0.452 33 V N 3.015 122.919 119.914 -0.016 0.000 2.356 33 V HA 0.431 4.551 4.120 0.000 0.000 0.258 33 V C 1.104 177.191 176.094 -0.010 0.000 1.065 33 V CA -0.793 61.505 62.300 -0.003 0.000 0.935 33 V CB 0.077 31.908 31.823 0.012 0.000 1.061 33 V HN 0.975 nan 8.190 nan 0.000 0.484 34 A N 5.452 128.267 122.820 -0.009 0.000 2.520 34 A HA 0.285 4.605 4.320 0.000 0.000 0.235 34 A C 1.238 178.840 177.584 0.029 0.000 1.065 34 A CA 0.292 52.327 52.037 -0.004 0.000 0.764 34 A CB 0.221 19.221 19.000 -0.001 0.000 1.002 34 A HN 0.886 nan 8.150 nan 0.000 0.502 35 R N 1.663 122.193 120.500 0.050 0.000 2.121 35 R HA 0.081 4.421 4.340 0.000 0.000 0.206 35 R C 2.345 178.626 176.300 -0.032 0.000 1.094 35 R CA 0.796 56.910 56.100 0.023 0.000 1.055 35 R CB -0.290 30.053 30.300 0.071 0.000 0.964 35 R HN 0.829 nan 8.270 nan 0.000 0.473 36 G N 0.614 109.456 108.800 0.069 0.000 2.507 36 G HA2 -0.272 3.688 3.960 0.000 0.000 0.221 36 G HA3 -0.272 3.688 3.960 0.000 0.000 0.221 36 G C 1.429 176.186 174.900 -0.239 0.000 1.119 36 G CA 1.082 46.217 45.100 0.059 0.000 0.751 36 G HN 0.452 nan 8.290 nan 0.000 0.574 37 G N 0.770 109.500 108.800 -0.117 0.000 2.462 37 G HA2 -0.142 3.818 3.960 0.000 0.000 0.220 37 G HA3 -0.142 3.818 3.960 0.000 0.000 0.220 37 G C 1.708 176.506 174.900 -0.171 0.000 1.121 37 G CA 0.620 45.646 45.100 -0.123 0.000 0.758 37 G HN 0.462 nan 8.290 nan 0.000 0.559 38 L N -0.330 120.776 121.223 -0.195 0.000 2.265 38 L HA -0.044 4.296 4.340 0.000 0.000 0.215 38 L C 2.622 179.353 176.870 -0.232 0.000 1.117 38 L CA 0.185 54.918 54.840 -0.178 0.000 0.782 38 L CB -0.327 41.644 42.059 -0.146 0.000 0.914 38 L HN 0.153 nan 8.230 nan 0.000 0.441 39 I N 0.144 120.461 120.570 -0.423 0.000 2.133 39 I HA -0.140 4.030 4.170 0.000 0.000 0.238 39 I C -0.336 175.683 176.117 -0.163 0.000 1.074 39 I CA 1.643 62.716 61.300 -0.378 0.000 1.342 39 I CB -1.637 35.889 38.000 -0.790 0.000 1.053 39 I HN 0.126 nan 8.210 nan 0.000 0.404 40 P HA -0.081 nan 4.420 nan 0.000 0.220 40 P C 1.407 178.691 177.300 -0.027 0.000 1.148 40 P CA 1.567 64.648 63.100 -0.031 0.000 0.803 40 P CB -0.071 31.619 31.700 -0.017 0.000 0.782 41 A N -0.348 122.435 122.820 -0.061 0.000 1.855 41 A HA -0.138 4.182 4.320 0.000 0.000 0.215 41 A C 2.345 179.904 177.584 -0.041 0.000 1.191 41 A CA 1.756 53.764 52.037 -0.048 0.000 0.613 41 A CB -1.668 17.297 19.000 -0.059 0.000 0.829 41 A HN 0.021 nan 8.150 nan 0.000 0.442 42 V N 0.259 120.150 119.914 -0.039 0.000 2.295 42 V HA -0.266 3.854 4.120 0.000 0.000 0.246 42 V C 2.725 178.860 176.094 0.069 0.000 1.049 42 V CA 2.191 64.485 62.300 -0.010 0.000 1.024 42 V CB -0.801 31.038 31.823 0.026 0.000 0.648 42 V HN 0.483 nan 8.190 nan 0.000 0.447 43 R N -0.506 120.048 120.500 0.090 0.000 2.073 43 R HA -0.097 4.243 4.340 0.000 0.000 0.234 43 R C 2.285 178.644 176.300 0.098 0.000 1.134 43 R CA 1.424 57.607 56.100 0.137 0.000 0.952 43 R CB -0.554 29.822 30.300 0.126 0.000 0.850 43 R HN 0.430 nan 8.270 nan 0.000 0.433 44 L N 0.198 121.443 121.223 0.037 0.000 2.141 44 L HA -0.160 4.180 4.340 0.000 0.000 0.209 44 L C 2.691 179.549 176.870 -0.019 0.000 1.094 44 L CA 0.936 55.777 54.840 0.001 0.000 0.763 44 L CB -0.404 41.643 42.059 -0.019 0.000 0.908 44 L HN 0.204 nan 8.230 nan 0.000 0.437 45 S N -0.936 114.732 115.700 -0.052 0.000 2.359 45 S HA -0.230 4.240 4.470 0.000 0.000 0.224 45 S C 2.062 176.579 174.600 -0.139 0.000 1.035 45 S CA 1.246 59.369 58.200 -0.127 0.000 1.018 45 S CB -0.244 62.826 63.200 -0.217 0.000 0.876 45 S HN 0.464 nan 8.310 nan 0.000 0.448 46 H N 0.532 119.597 119.070 -0.009 0.000 2.395 46 H HA 0.106 4.662 4.556 0.000 0.000 0.299 46 H C 2.171 177.497 175.328 -0.003 0.000 1.070 46 H CA 1.498 57.544 56.048 -0.003 0.000 1.356 46 H CB -0.291 29.473 29.762 0.004 0.000 1.401 46 H HN 0.453 nan 8.280 nan 0.000 0.524 47 I N 0.740 121.375 120.570 0.109 0.000 2.439 47 I HA -0.148 4.022 4.170 0.000 0.000 0.251 47 I C 1.062 177.175 176.117 -0.005 0.000 1.139 47 I CA 0.721 62.050 61.300 0.047 0.000 1.438 47 I CB 0.044 38.054 38.000 0.016 0.000 1.085 47 I HN 0.031 nan 8.210 nan 0.000 0.427 48 L N 1.547 122.758 121.223 -0.020 0.000 3.035 48 L HA 0.320 4.660 4.340 0.000 0.000 0.232 48 L C 0.873 177.724 176.870 -0.032 0.000 1.341 48 L CA -0.227 54.589 54.840 -0.040 0.000 1.177 48 L CB -0.344 41.685 42.059 -0.051 0.000 1.555 48 L HN 0.386 nan 8.230 nan 0.000 0.473 49 G N 0.040 108.831 108.800 -0.014 0.000 2.272 49 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 49 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 49 G C 0.227 175.116 174.900 -0.019 0.000 1.067 49 G CA 0.107 45.201 45.100 -0.011 0.000 0.902 49 G HN 0.651 nan 8.290 nan 0.000 0.500 50 D N -1.498 118.886 120.400 -0.027 0.000 2.751 50 D HA -0.232 4.408 4.640 0.000 0.000 0.233 50 D C 1.283 177.540 176.300 -0.072 0.000 1.149 50 D CA 1.563 55.523 54.000 -0.067 0.000 0.682 50 D CB -1.654 39.127 40.800 -0.032 0.000 1.068 50 D HN 1.444 nan 8.370 nan 0.000 0.429 51 I N -2.328 118.202 120.570 -0.067 0.000 2.648 51 I HA 0.232 4.402 4.170 0.000 0.000 0.284 51 I C -1.582 174.495 176.117 -0.067 0.000 1.153 51 I CA -1.402 59.863 61.300 -0.058 0.000 1.426 51 I CB 0.134 38.102 38.000 -0.052 0.000 1.381 51 I HN -0.210 nan 8.210 nan 0.000 0.571 52 P HA -0.046 nan 4.420 nan 0.000 0.266 52 P C -0.872 176.399 177.300 -0.047 0.000 1.186 52 P CA -0.043 63.029 63.100 -0.048 0.000 0.767 52 P CB 0.865 32.548 31.700 -0.028 0.000 0.820 53 L N 2.940 124.132 121.223 -0.050 0.000 2.356 53 L HA 0.459 4.799 4.340 0.000 0.000 0.277 53 L C -0.268 176.587 176.870 -0.025 0.000 0.996 53 L CA -0.393 54.420 54.840 -0.045 0.000 0.822 53 L CB 1.402 43.418 42.059 -0.070 0.000 1.256 53 L HN 0.255 nan 8.230 nan 0.000 0.413 54 K N 3.691 124.084 120.400 -0.011 0.000 2.208 54 K HA 0.788 5.108 4.320 0.000 0.000 0.247 54 K C -1.409 175.189 176.600 -0.003 0.000 0.953 54 K CA -0.960 55.330 56.287 0.004 0.000 0.837 54 K CB 2.567 35.079 32.500 0.019 0.000 1.131 54 K HN 0.389 nan 8.250 nan 0.000 0.431 55 V N 3.031 122.945 119.914 0.001 0.000 2.628 55 V HA 0.536 4.656 4.120 0.000 0.000 0.306 55 V C -0.618 175.476 176.094 0.000 0.000 1.045 55 V CA -0.894 61.402 62.300 -0.006 0.000 0.905 55 V CB 1.770 33.585 31.823 -0.013 0.000 0.997 55 V HN 0.693 nan 8.190 nan 0.000 0.436 56 I N 2.671 123.239 120.570 -0.003 0.000 2.619 56 I HA 0.582 4.752 4.170 0.000 0.000 0.292 56 I C -1.872 174.240 176.117 -0.008 0.000 1.100 56 I CA -0.263 61.035 61.300 -0.004 0.000 1.043 56 I CB 2.224 40.223 38.000 -0.001 0.000 1.239 56 I HN 0.648 nan 8.210 nan 0.000 0.420 57 D N 6.464 126.853 120.400 -0.017 0.000 2.549 57 D HA 0.436 5.076 4.640 0.000 0.000 0.251 57 D C -1.409 174.857 176.300 -0.057 0.000 1.153 57 D CA -0.105 53.883 54.000 -0.021 0.000 0.861 57 D CB 2.126 42.917 40.800 -0.015 0.000 1.207 57 D HN 0.168 nan 8.370 nan 0.000 0.543 58 V N 4.387 124.264 119.914 -0.062 0.000 2.384 58 V HA 0.413 4.533 4.120 0.000 0.000 0.287 58 V C 0.245 176.210 176.094 -0.215 0.000 1.020 58 V CA -0.761 61.439 62.300 -0.167 0.000 0.850 58 V CB 1.548 33.293 31.823 -0.131 0.000 0.987 58 V HN 0.367 nan 8.190 nan 0.000 0.436 59 K N 3.422 123.595 120.400 -0.378 0.000 2.203 59 K HA 0.701 5.021 4.320 0.000 0.000 0.251 59 K C -1.418 174.718 176.600 -0.774 0.000 0.944 59 K CA -0.511 55.542 56.287 -0.390 0.000 0.829 59 K CB 1.472 33.771 32.500 -0.336 0.000 1.125 59 K HN 0.439 nan 8.250 nan 0.000 0.430 60 F N 2.234 122.027 119.950 -0.262 0.000 2.458 60 F HA 0.429 4.956 4.527 0.000 0.000 0.330 60 F C -0.344 175.338 175.800 -0.196 0.000 1.082 60 F CA -0.277 57.590 58.000 -0.222 0.000 0.995 60 F CB 1.101 40.073 39.000 -0.047 0.000 1.170 60 F HN 0.420 nan 8.300 nan 0.000 0.478 61 Y N 0.060 120.461 120.300 0.169 0.000 2.562 61 Y HA 0.374 4.924 4.550 0.000 0.000 0.343 61 Y C -0.218 175.755 175.900 0.121 0.000 1.025 61 Y CA -1.719 56.449 58.100 0.114 0.000 1.082 61 Y CB 1.615 40.108 38.460 0.056 0.000 1.264 61 Y HN 0.304 nan 8.280 nan 0.000 0.478 62 K N 1.475 122.034 120.400 0.265 0.000 2.315 62 K HA 0.074 4.394 4.320 0.000 0.000 0.281 62 K C 0.248 176.927 176.600 0.132 0.000 1.086 62 K CA -0.062 56.319 56.287 0.156 0.000 1.042 62 K CB 0.009 32.566 32.500 0.095 0.000 0.949 62 K HN 0.766 nan 8.250 nan 0.000 0.450 63 G N 4.695 113.574 108.800 0.132 0.000 2.272 63 G HA2 0.038 3.998 3.960 0.000 0.000 0.274 63 G HA3 0.038 3.998 3.960 0.000 0.000 0.274 63 G C 0.030 174.973 174.900 0.072 0.000 1.136 63 G CA -0.184 44.982 45.100 0.109 0.000 1.098 63 G HN 0.536 nan 8.290 nan 0.000 0.425 70 K N 3.146 123.702 120.400 0.260 0.000 2.292 70 K HA 0.493 4.814 4.320 0.000 0.000 0.257 70 K C -2.649 173.968 176.600 0.028 0.000 0.940 70 K CA -2.102 54.288 56.287 0.172 0.000 0.811 70 K CB 1.738 34.319 32.500 0.136 0.000 1.120 70 K HN 0.145 nan 8.250 nan 0.000 0.428 71 P HA 0.170 nan 4.420 nan 0.000 0.282 71 P C -1.012 176.040 177.300 -0.412 0.000 1.249 71 P CA -0.517 62.211 63.100 -0.621 0.000 0.806 71 P CB 1.451 32.855 31.700 -0.493 0.000 0.984 72 V N 3.922 123.519 119.914 -0.528 0.000 2.569 72 V HA 0.216 4.336 4.120 0.000 0.000 0.301 72 V C 0.187 176.114 176.094 -0.277 0.000 1.044 72 V CA -0.698 61.408 62.300 -0.323 0.000 0.874 72 V CB 1.908 33.532 31.823 -0.332 0.000 1.002 72 V HN 0.395 nan 8.190 nan 0.000 0.424 73 I N 4.071 124.541 120.570 -0.166 0.000 2.363 73 I HA 0.182 4.352 4.170 0.000 0.000 0.292 73 I C 1.505 177.575 176.117 -0.078 0.000 1.075 73 I CA 0.515 61.745 61.300 -0.118 0.000 1.333 73 I CB 0.695 38.650 38.000 -0.075 0.000 1.415 73 I HN 0.637 nan 8.210 nan 0.000 0.502 74 T N 6.644 121.153 114.554 -0.076 0.000 2.809 74 T HA 0.189 4.539 4.350 0.000 0.000 0.260 74 T C 1.003 175.691 174.700 -0.020 0.000 1.039 74 T CA 1.103 63.180 62.100 -0.039 0.000 1.141 74 T CB 0.126 68.974 68.868 -0.033 0.000 0.869 74 T HN 0.360 nan 8.240 nan 0.000 0.437 75 I N 3.410 123.968 120.570 -0.021 0.000 2.437 75 I HA 0.310 4.480 4.170 0.000 0.000 0.279 75 I C -2.411 173.703 176.117 -0.005 0.000 1.028 75 I CA -2.521 58.774 61.300 -0.008 0.000 1.142 75 I CB 2.267 40.264 38.000 -0.006 0.000 1.266 75 I HN 0.032 nan 8.210 nan 0.000 0.461 76 P HA 0.259 nan 4.420 nan 0.000 0.276 76 P C -0.426 176.891 177.300 0.028 0.000 1.261 76 P CA -0.276 62.830 63.100 0.010 0.000 0.800 76 P CB 1.358 33.067 31.700 0.014 0.000 1.066 77 I N 1.022 121.606 120.570 0.023 0.000 2.352 77 I HA 0.145 4.316 4.170 0.000 0.000 0.290 77 I C 1.111 177.259 176.117 0.053 0.000 1.036 77 I CA -0.429 60.892 61.300 0.035 0.000 1.336 77 I CB -0.087 37.921 38.000 0.013 0.000 1.407 77 I HN 0.450 nan 8.210 nan 0.000 0.497 78 H N 5.520 124.583 119.070 -0.012 0.000 2.582 78 H HA 0.511 5.067 4.556 0.000 0.000 0.345 78 H C 0.515 175.836 175.328 -0.010 0.000 1.104 78 H CA 1.116 57.158 56.048 -0.011 0.000 1.390 78 H CB 0.829 30.584 29.762 -0.012 0.000 1.461 78 H HN 0.824 nan 8.280 nan 0.000 0.551 79 G N 3.759 112.134 108.800 -0.708 0.000 2.796 79 G HA2 -0.185 3.775 3.960 0.000 0.000 0.226 79 G HA3 -0.185 3.775 3.960 0.000 0.000 0.226 79 G C -0.808 173.986 174.900 -0.177 0.000 1.381 79 G CA -0.133 44.729 45.100 -0.397 0.000 0.867 79 G HN 1.025 nan 8.290 nan 0.000 0.552 80 D N -1.272 119.061 120.400 -0.112 0.000 2.442 80 D HA 0.581 5.221 4.640 0.000 0.000 0.254 80 D C 0.847 177.123 176.300 -0.041 0.000 1.069 80 D CA -0.942 53.018 54.000 -0.066 0.000 1.017 80 D CB 1.209 41.975 40.800 -0.056 0.000 1.172 80 D HN 0.588 nan 8.370 nan 0.000 0.561 81 L N -0.615 120.592 121.223 -0.027 0.000 3.202 81 L HA 0.215 4.555 4.340 0.000 0.000 0.278 81 L C 0.361 177.223 176.870 -0.013 0.000 1.268 81 L CA -0.724 54.107 54.840 -0.016 0.000 1.034 81 L CB -0.029 42.026 42.059 -0.006 0.000 1.407 81 L HN 0.168 nan 8.230 nan 0.000 0.581 82 K N 1.315 121.705 120.400 -0.017 0.000 2.484 82 K HA -0.084 4.236 4.320 0.000 0.000 0.280 82 K C 0.694 177.285 176.600 -0.015 0.000 1.013 82 K CA 0.826 57.104 56.287 -0.014 0.000 1.029 82 K CB 0.129 32.619 32.500 -0.016 0.000 0.902 82 K HN 0.260 nan 8.250 nan 0.000 0.481 83 D N 1.721 122.114 120.400 -0.012 0.000 2.983 83 D HA -0.204 4.436 4.640 0.000 0.000 0.225 83 D C -1.183 175.103 176.300 -0.024 0.000 1.174 83 D CA 1.427 55.417 54.000 -0.016 0.000 0.831 83 D CB -0.492 40.298 40.800 -0.017 0.000 1.104 83 D HN 0.629 nan 8.370 nan 0.000 0.421 84 K N 0.353 120.739 120.400 -0.022 0.000 2.270 84 K HA 0.473 4.793 4.320 0.000 0.000 0.255 84 K C -0.173 176.405 176.600 -0.036 0.000 0.936 84 K CA -0.913 55.353 56.287 -0.035 0.000 0.809 84 K CB 1.403 33.886 32.500 -0.028 0.000 1.131 84 K HN 0.028 nan 8.250 nan 0.000 0.427 85 R N 1.746 122.193 120.500 -0.088 0.000 2.316 85 R HA 0.199 4.539 4.340 0.000 0.000 0.314 85 R C -0.377 175.897 176.300 -0.043 0.000 1.069 85 R CA -0.295 55.728 56.100 -0.128 0.000 0.959 85 R CB 0.585 30.633 30.300 -0.421 0.000 0.987 85 R HN 0.248 nan 8.270 nan 0.000 0.446 86 V N 3.952 123.932 119.914 0.110 0.000 2.630 86 V HA 0.413 4.533 4.120 0.000 0.000 0.305 86 V C -0.389 175.870 176.094 0.275 0.000 1.046 86 V CA -0.729 61.658 62.300 0.144 0.000 0.934 86 V CB 2.013 33.892 31.823 0.094 0.000 1.003 86 V HN 0.458 nan 8.190 nan 0.000 0.451 87 V N 6.027 126.059 119.914 0.197 0.000 2.569 87 V HA 0.560 4.680 4.120 0.000 0.000 0.301 87 V C -0.626 175.521 176.094 0.088 0.000 1.044 87 V CA -0.330 62.074 62.300 0.174 0.000 0.874 87 V CB 1.559 33.502 31.823 0.200 0.000 1.002 87 V HN 0.745 nan 8.190 nan 0.000 0.424 88 I N 7.045 127.654 120.570 0.066 0.000 2.342 88 I HA 0.440 4.610 4.170 0.000 0.000 0.291 88 I C -0.391 175.748 176.117 0.037 0.000 1.010 88 I CA -0.498 60.827 61.300 0.042 0.000 1.308 88 I CB 1.693 39.713 38.000 0.034 0.000 1.400 88 I HN 0.328 nan 8.210 nan 0.000 0.488 89 V N 5.671 125.598 119.914 0.021 0.000 2.495 89 V HA 0.498 4.618 4.120 0.000 0.000 0.298 89 V C -0.477 175.616 176.094 -0.002 0.000 1.031 89 V CA -0.397 61.910 62.300 0.012 0.000 0.871 89 V CB 1.915 33.737 31.823 -0.001 0.000 0.988 89 V HN 0.673 nan 8.190 nan 0.000 0.432 90 D N 1.336 121.736 120.400 0.000 0.000 2.596 90 D HA 0.307 4.948 4.640 0.000 0.000 0.262 90 D C 0.116 176.403 176.300 -0.021 0.000 1.210 90 D CA -0.342 53.650 54.000 -0.014 0.000 0.873 90 D CB 2.461 43.264 40.800 0.004 0.000 1.408 90 D HN 0.558 nan 8.370 nan 0.000 0.441 91 D N -0.291 120.073 120.400 -0.061 0.000 2.110 91 D HA 0.035 4.676 4.640 0.000 0.000 0.202 91 D C 0.727 177.052 176.300 0.041 0.000 0.975 91 D CA 0.707 54.630 54.000 -0.128 0.000 0.839 91 D CB 0.196 40.684 40.800 -0.519 0.000 0.996 91 D HN 0.062 nan 8.370 nan 0.000 0.464 92 V N -0.826 119.119 119.914 0.052 0.000 2.932 92 V HA 0.431 4.551 4.120 0.000 0.000 0.307 92 V C -1.537 174.544 176.094 -0.022 0.000 1.147 92 V CA -0.917 61.416 62.300 0.055 0.000 0.951 92 V CB 2.205 34.088 31.823 0.099 0.000 1.031 92 V HN 0.179 nan 8.190 nan 0.000 0.426 93 S N 4.217 119.868 115.700 -0.082 0.000 2.415 93 S HA 0.294 4.764 4.470 0.000 0.000 0.313 93 S C 0.244 174.751 174.600 -0.155 0.000 1.067 93 S CA -0.216 57.922 58.200 -0.103 0.000 1.099 93 S CB 0.633 63.752 63.200 -0.135 0.000 0.991 93 S HN 0.931 nan 8.310 nan 0.000 0.491 94 D N 3.069 123.418 120.400 -0.084 0.000 2.458 94 D HA -0.032 4.609 4.640 0.000 0.000 0.252 94 D C 2.130 178.463 176.300 0.055 0.000 1.221 94 D CA 1.888 55.857 54.000 -0.051 0.000 0.985 94 D CB -0.265 40.573 40.800 0.064 0.000 1.050 94 D HN 0.618 nan 8.370 nan 0.000 0.411 95 T N -3.182 111.453 114.554 0.135 0.000 3.009 95 T HA 0.299 4.649 4.350 0.000 0.000 0.258 95 T C 1.665 176.405 174.700 0.065 0.000 1.063 95 T CA 1.451 63.653 62.100 0.169 0.000 1.139 95 T CB 0.455 69.378 68.868 0.091 0.000 0.890 95 T HN 0.370 nan 8.240 nan 0.000 0.471 96 G N 2.137 110.946 108.800 0.016 0.000 2.213 96 G HA2 -0.332 3.628 3.960 0.000 0.000 0.226 96 G HA3 -0.332 3.628 3.960 0.000 0.000 0.226 96 G C 0.952 175.855 174.900 0.004 0.000 0.992 96 G CA 0.717 45.818 45.100 0.001 0.000 0.632 96 G HN 0.809 nan 8.290 nan 0.000 0.511 97 K N -0.073 120.308 120.400 -0.032 0.000 2.044 97 K HA -0.110 4.210 4.320 0.000 0.000 0.210 97 K C 2.116 178.748 176.600 0.054 0.000 1.049 97 K CA 2.230 58.472 56.287 -0.075 0.000 0.927 97 K CB -0.902 31.405 32.500 -0.322 0.000 0.713 97 K HN 0.275 nan 8.250 nan 0.000 0.443 98 T N 1.954 116.557 114.554 0.082 0.000 2.674 98 T HA -0.042 4.308 4.350 0.000 0.000 0.265 98 T C 1.905 176.696 174.700 0.152 0.000 1.039 98 T CA 1.412 63.662 62.100 0.250 0.000 1.150 98 T CB -0.274 68.723 68.868 0.215 0.000 0.864 98 T HN 0.151 nan 8.240 nan 0.000 0.427 99 L N 0.692 121.965 121.223 0.084 0.000 2.081 99 L HA -0.171 4.169 4.340 0.000 0.000 0.212 99 L C 2.747 179.650 176.870 0.055 0.000 1.080 99 L CA 1.514 56.386 54.840 0.054 0.000 0.754 99 L CB -0.536 41.538 42.059 0.025 0.000 0.893 99 L HN 0.392 nan 8.230 nan 0.000 0.433 100 E N -0.593 119.645 120.200 0.063 0.000 2.077 100 E HA -0.194 4.156 4.350 0.000 0.000 0.193 100 E C 2.213 178.856 176.600 0.071 0.000 0.989 100 E CA 1.336 57.771 56.400 0.058 0.000 0.800 100 E CB 0.013 29.748 29.700 0.057 0.000 0.746 100 E HN 0.295 nan 8.360 nan 0.000 0.452 101 V N 0.662 120.642 119.914 0.110 0.000 2.407 101 V HA -0.211 3.909 4.120 0.000 0.000 0.248 101 V C 2.233 178.355 176.094 0.047 0.000 1.055 101 V CA 1.180 63.533 62.300 0.088 0.000 1.049 101 V CB -0.270 31.620 31.823 0.112 0.000 0.662 101 V HN 0.138 nan 8.190 nan 0.000 0.455 102 V N -0.203 119.741 119.914 0.050 0.000 2.379 102 V HA -0.170 3.950 4.120 0.000 0.000 0.245 102 V C 2.185 178.295 176.094 0.027 0.000 1.044 102 V CA 1.771 64.090 62.300 0.032 0.000 1.036 102 V CB -0.403 31.441 31.823 0.034 0.000 0.664 102 V HN 0.429 nan 8.190 nan 0.000 0.453 103 I N 0.253 120.841 120.570 0.030 0.000 2.264 103 I HA -0.237 3.933 4.170 0.000 0.000 0.248 103 I C 2.683 178.812 176.117 0.021 0.000 1.111 103 I CA 1.781 63.096 61.300 0.024 0.000 1.382 103 I CB -0.386 37.627 38.000 0.021 0.000 1.060 103 I HN 0.421 nan 8.210 nan 0.000 0.418 104 E N 1.306 121.519 120.200 0.023 0.000 2.047 104 E HA -0.222 4.128 4.350 0.000 0.000 0.191 104 E C 1.883 178.490 176.600 0.012 0.000 0.987 104 E CA 1.241 57.651 56.400 0.018 0.000 0.799 104 E CB 0.022 29.735 29.700 0.021 0.000 0.752 104 E HN 0.417 nan 8.360 nan 0.000 0.449 105 E N 0.536 120.742 120.200 0.010 0.000 2.153 105 E HA -0.114 4.236 4.350 0.000 0.000 0.194 105 E C 2.313 178.916 176.600 0.004 0.000 0.988 105 E CA 0.725 57.126 56.400 0.003 0.000 0.811 105 E CB -0.192 29.508 29.700 -0.001 0.000 0.746 105 E HN 0.179 nan 8.360 nan 0.000 0.466 106 V N 1.477 121.398 119.914 0.010 0.000 2.307 106 V HA -0.236 3.884 4.120 0.000 0.000 0.245 106 V C 2.335 178.436 176.094 0.011 0.000 1.045 106 V CA 1.692 63.999 62.300 0.013 0.000 1.024 106 V CB -0.350 31.486 31.823 0.022 0.000 0.651 106 V HN 0.197 nan 8.190 nan 0.000 0.449 107 K N 0.452 120.860 120.400 0.012 0.000 2.063 107 K HA -0.219 4.101 4.320 0.000 0.000 0.208 107 K C 2.079 178.682 176.600 0.005 0.000 1.048 107 K CA 1.666 57.959 56.287 0.011 0.000 0.928 107 K CB -0.223 32.284 32.500 0.011 0.000 0.713 107 K HN 0.442 nan 8.250 nan 0.000 0.442 108 K N 1.340 121.742 120.400 0.002 0.000 2.487 108 K HA -0.041 4.279 4.320 0.000 0.000 0.192 108 K C 0.975 177.570 176.600 -0.008 0.000 1.027 108 K CA 0.610 56.896 56.287 -0.002 0.000 1.054 108 K CB 0.219 32.718 32.500 -0.002 0.000 0.824 108 K HN 0.162 nan 8.250 nan 0.000 0.510 109 L N 0.813 122.031 121.223 -0.008 0.000 2.653 109 L HA 0.221 4.561 4.340 0.000 0.000 0.231 109 L C 0.596 177.459 176.870 -0.012 0.000 1.153 109 L CA 0.239 55.070 54.840 -0.015 0.000 0.933 109 L CB 0.159 42.208 42.059 -0.017 0.000 1.175 109 L HN 0.459 nan 8.230 nan 0.000 0.473 110 G N 1.213 110.010 108.800 -0.005 0.000 2.246 110 G HA2 -0.273 3.687 3.960 0.000 0.000 0.273 110 G HA3 -0.273 3.687 3.960 0.000 0.000 0.273 110 G C 0.419 175.320 174.900 0.001 0.000 1.055 110 G CA 0.156 45.255 45.100 -0.003 0.000 0.851 110 G HN 0.512 nan 8.290 nan 0.000 0.500 111 A N -0.349 122.476 122.820 0.008 0.000 2.520 111 A HA 0.554 4.874 4.320 0.000 0.000 0.245 111 A C 1.438 179.034 177.584 0.020 0.000 1.072 111 A CA 1.346 53.393 52.037 0.016 0.000 0.761 111 A CB 0.360 19.377 19.000 0.028 0.000 1.004 111 A HN 0.739 nan 8.150 nan 0.000 0.499 112 K N 1.745 122.155 120.400 0.017 0.000 1.965 112 K HA -0.130 4.190 4.320 0.000 0.000 0.218 112 K C 0.758 177.382 176.600 0.041 0.000 1.048 112 K CA 1.890 58.188 56.287 0.018 0.000 0.960 112 K CB -0.068 32.434 32.500 0.004 0.000 0.732 112 K HN 0.840 nan 8.250 nan 0.000 0.444 113 E N -0.404 119.836 120.200 0.068 0.000 2.281 113 E HA 0.458 4.808 4.350 0.000 0.000 0.262 113 E C -1.215 175.486 176.600 0.167 0.000 0.933 113 E CA -0.732 55.745 56.400 0.127 0.000 0.809 113 E CB 1.453 31.274 29.700 0.200 0.000 1.242 113 E HN 0.220 nan 8.360 nan 0.000 0.418 114 I N 2.279 122.940 120.570 0.152 0.000 2.569 114 I HA 0.401 4.571 4.170 0.000 0.000 0.290 114 I C -0.816 175.324 176.117 0.039 0.000 1.088 114 I CA -0.872 60.497 61.300 0.116 0.000 1.047 114 I CB 1.998 40.032 38.000 0.057 0.000 1.237 114 I HN 0.273 nan 8.210 nan 0.000 0.421 115 K N 5.504 125.913 120.400 0.016 0.000 2.435 115 K HA 0.734 5.054 4.320 0.000 0.000 0.251 115 K C -1.404 175.190 176.600 -0.010 0.000 0.954 115 K CA -0.441 55.772 56.287 -0.123 0.000 0.820 115 K CB 2.361 34.591 32.500 -0.449 0.000 1.292 115 K HN 0.461 nan 8.250 nan 0.000 0.436 116 I N 1.885 122.450 120.570 -0.008 0.000 2.466 116 I HA 0.589 4.759 4.170 0.000 0.000 0.289 116 I C -0.919 175.266 176.117 0.113 0.000 1.026 116 I CA -1.071 60.251 61.300 0.038 0.000 1.078 116 I CB 2.106 40.108 38.000 0.004 0.000 1.249 116 I HN 0.585 nan 8.210 nan 0.000 0.429 117 A N 5.690 128.585 122.820 0.123 0.000 2.330 117 A HA 0.802 5.122 4.320 0.000 0.000 0.313 117 A C -0.989 176.652 177.584 0.095 0.000 1.124 117 A CA -0.348 51.782 52.037 0.155 0.000 0.774 117 A CB 1.250 20.312 19.000 0.103 0.000 1.198 117 A HN 0.777 nan 8.150 nan 0.000 0.465 118 C N 1.526 120.897 119.300 0.118 0.000 2.889 118 C HA 0.502 4.962 4.460 0.000 0.000 0.307 118 C C 1.752 176.821 174.990 0.131 0.000 1.251 118 C CA -0.524 58.551 59.018 0.095 0.000 1.593 118 C CB 1.434 29.210 27.740 0.060 0.000 2.104 118 C HN 0.968 nan 8.230 nan 0.000 0.476 119 L N 1.296 122.607 121.223 0.146 0.000 2.044 119 L HA 0.181 4.521 4.340 0.000 0.000 0.205 119 L C 1.062 178.096 176.870 0.273 0.000 1.075 119 L CA 1.432 56.402 54.840 0.217 0.000 0.747 119 L CB -0.377 41.890 42.059 0.346 0.000 0.903 119 L HN 0.824 nan 8.230 nan 0.000 0.435 120 A N -0.317 122.657 122.820 0.258 0.000 2.532 120 A HA 0.807 5.127 4.320 0.000 0.000 0.290 120 A C -0.933 176.614 177.584 -0.062 0.000 1.143 120 A CA -0.553 51.597 52.037 0.187 0.000 0.728 120 A CB 1.854 20.989 19.000 0.226 0.000 1.317 120 A HN 0.146 nan 8.150 nan 0.000 0.414 121 M N -0.654 118.792 119.600 -0.258 0.000 2.520 121 M HA 0.687 5.167 4.480 0.000 0.000 0.283 121 M C -1.466 174.556 176.300 -0.462 0.000 1.237 121 M CA -0.437 54.598 55.300 -0.442 0.000 0.885 121 M CB 2.003 34.127 32.600 -0.793 0.000 1.727 121 M HN 0.360 nan 8.290 nan 0.000 0.468 122 K N 1.982 122.047 120.400 -0.558 0.000 2.182 122 K HA 0.462 4.782 4.320 0.000 0.000 0.262 122 K C -2.204 173.864 176.600 -0.888 0.000 0.957 122 K CA -1.821 53.957 56.287 -0.848 0.000 0.842 122 K CB 1.603 33.385 32.500 -1.195 0.000 1.099 122 K HN 0.348 nan 8.250 nan 0.000 0.438 123 P HA -0.214 nan 4.420 nan 0.000 0.219 123 P C 0.210 177.391 177.300 -0.198 0.000 1.153 123 P CA 1.539 64.428 63.100 -0.351 0.000 0.865 123 P CB 0.017 31.618 31.700 -0.165 0.000 0.788 124 W N -2.499 118.773 121.300 -0.046 0.000 3.353 124 W HA 0.383 5.043 4.660 0.000 0.000 0.304 124 W C 0.313 176.804 176.519 -0.045 0.000 1.273 124 W CA -0.335 56.987 57.345 -0.038 0.000 1.773 124 W CB -1.662 27.781 29.460 -0.028 0.000 1.095 124 W HN -0.264 nan 8.180 nan 0.000 0.676 125 T N 1.424 115.886 114.554 -0.154 0.000 2.926 125 T HA 0.104 4.454 4.350 0.000 0.000 0.307 125 T C 1.524 176.221 174.700 -0.005 0.000 1.059 125 T CA 0.915 62.980 62.100 -0.058 0.000 1.122 125 T CB 1.019 69.776 68.868 -0.184 0.000 0.972 125 T HN 0.294 nan 8.240 nan 0.000 0.545 126 S N 2.504 118.216 115.700 0.021 0.000 2.470 126 S HA 0.096 4.566 4.470 0.000 0.000 0.225 126 S C 0.497 175.089 174.600 -0.012 0.000 1.006 126 S CA -0.052 58.156 58.200 0.013 0.000 0.934 126 S CB 0.194 63.408 63.200 0.023 0.000 0.778 126 S HN 0.469 nan 8.310 nan 0.000 0.517 127 V N 2.980 122.876 119.914 -0.031 0.000 2.284 127 V HA 0.403 4.523 4.120 0.000 0.000 0.274 127 V C -0.363 175.685 176.094 -0.076 0.000 1.023 127 V CA -0.790 61.486 62.300 -0.040 0.000 0.808 127 V CB 1.108 32.916 31.823 -0.025 0.000 1.035 127 V HN 0.255 nan 8.190 nan 0.000 0.445 128 V N 7.814 127.681 119.914 -0.077 0.000 2.470 128 V HA 0.217 4.337 4.120 0.000 0.000 0.276 128 V C -1.796 174.256 176.094 -0.070 0.000 1.040 128 V CA -1.288 60.950 62.300 -0.104 0.000 1.008 128 V CB 1.127 32.909 31.823 -0.069 0.000 0.990 128 V HN 0.704 nan 8.190 nan 0.000 0.477 129 P HA 0.144 nan 4.420 nan 0.000 0.269 129 P C 0.096 177.390 177.300 -0.010 0.000 1.209 129 P CA -0.146 62.954 63.100 -0.001 0.000 0.776 129 P CB 0.622 32.360 31.700 0.063 0.000 0.876 130 D N 0.024 120.337 120.400 -0.146 0.000 2.219 130 D HA -0.072 4.568 4.640 0.000 0.000 0.205 130 D C -0.268 175.660 176.300 -0.619 0.000 0.970 130 D CA 1.501 55.232 54.000 -0.448 0.000 0.851 130 D CB -0.217 40.171 40.800 -0.687 0.000 0.943 130 D HN 0.464 nan 8.370 nan 0.000 0.488 131 Y N -0.856 119.450 120.300 0.009 0.000 2.396 131 Y HA 0.424 4.974 4.550 0.000 0.000 0.332 131 Y C -0.732 175.216 175.900 0.079 0.000 1.034 131 Y CA -1.658 56.428 58.100 -0.023 0.000 1.057 131 Y CB 1.063 39.480 38.460 -0.072 0.000 1.220 131 Y HN -0.120 nan 8.280 nan 0.000 0.440 132 Y N -1.376 118.949 120.300 0.043 0.000 2.725 132 Y HA 0.756 5.306 4.550 0.000 0.000 0.333 132 Y C -1.284 174.552 175.900 -0.106 0.000 1.242 132 Y CA -1.220 56.864 58.100 -0.028 0.000 1.059 132 Y CB 0.636 39.075 38.460 -0.035 0.000 1.306 132 Y HN 0.254 nan 8.280 nan 0.000 0.454 133 V N -0.561 119.321 119.914 -0.053 0.000 3.137 133 V HA 0.309 4.429 4.120 0.000 0.000 0.236 133 V C -0.507 175.371 176.094 -0.360 0.000 1.260 133 V CA 0.120 62.176 62.300 -0.406 0.000 1.244 133 V CB 0.336 31.718 31.823 -0.735 0.000 1.016 133 V HN 0.611 nan 8.190 nan 0.000 0.477 134 F N 1.103 121.173 119.950 0.201 0.000 2.469 134 F HA 0.654 5.181 4.527 0.000 0.000 0.332 134 F C 0.302 176.181 175.800 0.131 0.000 1.103 134 F CA -0.597 57.474 58.000 0.119 0.000 0.979 134 F CB 1.366 40.383 39.000 0.027 0.000 1.137 134 F HN -0.143 nan 8.300 nan 0.000 0.463 135 R N 2.031 122.693 120.500 0.270 0.000 2.393 135 R HA 0.646 4.986 4.340 0.000 0.000 0.315 135 R C -1.300 175.000 176.300 0.000 0.000 0.952 135 R CA -0.114 56.038 56.100 0.087 0.000 0.842 135 R CB 1.875 32.258 30.300 0.138 0.000 1.163 135 R HN 0.830 nan 8.270 nan 0.000 0.450 136 T N 1.533 116.020 114.554 -0.111 0.000 2.840 136 T HA 0.215 4.565 4.350 0.000 0.000 0.317 136 T C -0.246 174.341 174.700 -0.188 0.000 1.401 136 T CA -0.509 61.520 62.100 -0.119 0.000 1.028 136 T CB 1.791 70.585 68.868 -0.124 0.000 1.317 136 T HN 0.728 nan 8.240 nan 0.000 0.495 137 E N 0.532 120.684 120.200 -0.080 0.000 2.447 137 E HA 0.196 4.546 4.350 0.000 0.000 0.204 137 E C 0.136 176.831 176.600 0.157 0.000 0.977 137 E CA -0.024 56.398 56.400 0.038 0.000 0.950 137 E CB 0.604 30.428 29.700 0.208 0.000 0.975 137 E HN 0.392 nan 8.360 nan 0.000 0.496 138 K N 0.895 121.322 120.400 0.044 0.000 2.138 138 K HA 0.070 4.390 4.320 0.000 0.000 0.251 138 K C -0.154 176.470 176.600 0.041 0.000 1.015 138 K CA -0.520 55.801 56.287 0.056 0.000 0.917 138 K CB 0.917 33.407 32.500 -0.018 0.000 1.021 138 K HN 0.043 nan 8.250 nan 0.000 0.485 139 W N 3.380 124.618 121.300 -0.104 0.000 2.216 139 W HA 0.172 4.832 4.660 0.000 0.000 0.326 139 W C -0.851 175.491 176.519 -0.294 0.000 1.319 139 W CA -0.308 56.950 57.345 -0.146 0.000 1.213 139 W CB 0.313 29.695 29.460 -0.131 0.000 1.171 139 W HN 0.406 nan 8.180 nan 0.000 0.557 140 I N 6.106 126.078 120.570 -0.997 0.000 2.336 140 I HA 0.132 4.302 4.170 0.000 0.000 0.292 140 I C -0.266 175.209 176.117 -1.069 0.000 0.991 140 I CA -0.890 59.809 61.300 -1.001 0.000 1.227 140 I CB 1.456 38.764 38.000 -1.155 0.000 1.366 140 I HN -0.059 nan 8.210 nan 0.000 0.466 141 V N 7.066 126.453 119.914 -0.878 0.000 2.328 141 V HA 0.332 4.453 4.120 0.000 0.000 0.278 141 V C -0.075 175.585 176.094 -0.724 0.000 1.021 141 V CA -0.446 61.483 62.300 -0.617 0.000 0.838 141 V CB 0.576 32.061 31.823 -0.564 0.000 0.999 141 V HN 0.387 nan 8.190 nan 0.000 0.447 142 F N 5.740 125.304 119.950 -0.644 0.000 2.380 142 F HA 0.334 4.861 4.527 0.000 0.000 0.325 142 F C -0.985 174.295 175.800 -0.867 0.000 1.136 142 F CA -1.786 55.602 58.000 -1.019 0.000 1.171 142 F CB 0.660 38.435 39.000 -2.042 0.000 1.230 142 F HN 0.348 nan 8.300 nan 0.000 0.554 143 P HA -0.192 nan 4.420 nan 0.000 0.218 143 P C 0.625 177.810 177.300 -0.192 0.000 1.146 143 P CA 1.587 64.306 63.100 -0.635 0.000 0.813 143 P CB -0.150 30.527 31.700 -1.706 0.000 0.778 144 W N -1.007 120.236 121.300 -0.095 0.000 3.278 144 W HA 0.368 5.028 4.660 0.000 0.000 0.308 144 W C -0.034 176.570 176.519 0.141 0.000 1.253 144 W CA -0.420 57.033 57.345 0.179 0.000 1.759 144 W CB -0.726 28.878 29.460 0.240 0.000 1.093 144 W HN -0.147 nan 8.180 nan 0.000 0.648 145 E N 1.431 121.565 120.200 -0.110 0.000 2.214 145 E HA 0.240 4.590 4.350 0.000 0.000 0.274 145 E C -0.414 176.189 176.600 0.004 0.000 0.977 145 E CA -0.758 55.642 56.400 0.001 0.000 0.827 145 E CB 1.340 31.009 29.700 -0.053 0.000 1.130 145 E HN -0.081 nan 8.360 nan 0.000 0.394 146 E N 0.818 121.040 120.200 0.037 0.000 2.312 146 E HA 0.341 4.691 4.350 0.000 0.000 0.259 146 E C -0.914 175.773 176.600 0.146 0.000 1.122 146 E CA -0.280 56.073 56.400 -0.077 0.000 0.922 146 E CB 0.463 30.164 29.700 0.001 0.000 1.109 146 E HN 0.187 nan 8.360 nan 0.000 0.442 147 F N 0.311 120.317 119.950 0.094 0.000 2.483 147 F HA 0.522 5.049 4.527 0.000 0.000 0.329 147 F C -1.658 174.181 175.800 0.066 0.000 1.064 147 F CA -2.785 55.272 58.000 0.095 0.000 0.986 147 F CB -0.255 38.811 39.000 0.110 0.000 1.218 147 F HN 0.236 nan 8.300 nan 0.000 0.484 148 P HA 0.593 nan 4.420 nan 0.000 0.282 148 P C -1.325 176.046 177.300 0.119 0.000 1.259 148 P CA -0.563 62.616 63.100 0.132 0.000 0.826 148 P CB 1.386 33.126 31.700 0.066 0.000 1.064 149 V N 2.225 122.187 119.914 0.079 0.000 2.513 149 V HA 0.345 4.465 4.120 0.000 0.000 0.299 149 V C 0.165 176.280 176.094 0.035 0.000 1.035 149 V CA -0.650 61.688 62.300 0.063 0.000 0.889 149 V CB 1.544 33.402 31.823 0.059 0.000 0.988 149 V HN 0.413 nan 8.190 nan 0.000 0.440 150 I N 4.598 125.183 120.570 0.026 0.000 2.291 150 I HA 0.329 4.499 4.170 0.000 0.000 0.292 150 I C 0.531 176.654 176.117 0.011 0.000 1.064 150 I CA 0.027 61.333 61.300 0.011 0.000 1.269 150 I CB 0.420 38.422 38.000 0.003 0.000 1.418 150 I HN 0.692 nan 8.210 nan 0.000 0.485 151 E N 5.770 125.975 120.200 0.008 0.000 2.284 151 E HA 0.466 4.816 4.350 0.000 0.000 0.255 151 E C -0.621 175.981 176.600 0.003 0.000 1.052 151 E CA -1.076 55.329 56.400 0.008 0.000 0.904 151 E CB 1.459 31.165 29.700 0.009 0.000 1.217 151 E HN 0.406 nan 8.360 nan 0.000 0.438 152 K N 1.212 121.613 120.400 0.003 0.000 2.130 152 K HA 0.203 4.524 4.320 0.000 0.000 0.268 152 K C -0.530 176.069 176.600 -0.001 0.000 0.983 152 K CA -0.457 55.830 56.287 0.000 0.000 0.893 152 K CB 1.070 33.571 32.500 0.000 0.000 1.066 152 K HN 0.314 nan 8.250 nan 0.000 0.450 153 E N 0.000 120.198 120.200 -0.003 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 153 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440