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 1vey_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFDT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 V N 1.579 121.462 119.914 -0.052 0.000 2.617 2 V HA 0.642 4.762 4.120 -0.000 0.000 0.298 2 V C 0.454 176.493 176.094 -0.092 0.000 1.048 2 V CA -0.711 61.533 62.300 -0.094 0.000 0.964 2 V CB 1.455 33.136 31.823 -0.236 0.000 1.004 2 V HN 0.878 nan 8.190 nan 0.000 0.466 3 R N 1.453 121.904 120.500 -0.081 0.000 2.828 3 R HA 0.454 4.794 4.340 -0.000 0.000 0.264 3 R C -0.327 175.931 176.300 -0.069 0.000 1.022 3 R CA -1.036 55.024 56.100 -0.066 0.000 1.021 3 R CB 1.665 31.934 30.300 -0.051 0.000 1.163 3 R HN 0.615 nan 8.270 nan 0.000 0.494 4 K N 2.333 122.702 120.400 -0.051 0.000 2.416 4 K HA 0.100 4.420 4.320 -0.000 0.000 0.283 4 K C -0.526 176.055 176.600 -0.030 0.000 1.037 4 K CA 0.131 56.395 56.287 -0.039 0.000 0.995 4 K CB 0.377 32.862 32.500 -0.025 0.000 0.938 4 K HN 0.443 nan 8.250 nan 0.000 0.475 5 I N 6.495 127.053 120.570 -0.019 0.000 2.325 5 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 5 I C 0.275 176.395 176.117 0.005 0.000 1.019 5 I CA -0.707 60.587 61.300 -0.010 0.000 1.302 5 I CB 0.955 38.959 38.000 0.008 0.000 1.401 5 I HN 0.495 nan 8.210 nan 0.000 0.485 6 L N 7.162 128.385 121.223 -0.000 0.000 2.453 6 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 6 L C 0.665 177.554 176.870 0.031 0.000 1.182 6 L CA -0.033 54.814 54.840 0.012 0.000 0.858 6 L CB 0.034 42.096 42.059 0.005 0.000 1.120 6 L HN 0.559 nan 8.230 nan 0.000 0.474 7 R N 2.961 123.483 120.500 0.036 0.000 2.573 7 R HA 0.378 4.718 4.340 -0.000 0.000 0.272 7 R C -0.111 176.215 176.300 0.043 0.000 1.009 7 R CA -0.989 55.141 56.100 0.051 0.000 1.059 7 R CB 1.381 31.712 30.300 0.052 0.000 1.112 7 R HN 0.590 nan 8.270 nan 0.000 0.517 8 M N 1.061 120.689 119.600 0.046 0.000 2.260 8 M HA 0.026 4.506 4.480 -0.000 0.000 0.348 8 M C 0.624 176.934 176.300 0.017 0.000 1.342 8 M CA 2.096 57.410 55.300 0.024 0.000 1.040 8 M CB 0.283 32.884 32.600 0.002 0.000 1.810 8 M HN 0.947 nan 8.290 nan 0.000 0.453 9 G N 2.903 111.708 108.800 0.008 0.000 2.284 9 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.201 9 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.201 9 G C -0.285 174.620 174.900 0.009 0.000 0.998 9 G CA 0.017 45.122 45.100 0.008 0.000 0.651 9 G HN 0.770 nan 8.290 nan 0.000 0.489 10 D N 2.401 122.808 120.400 0.012 0.000 2.352 10 D HA 0.328 4.968 4.640 -0.000 0.000 0.245 10 D C 0.008 176.312 176.300 0.007 0.000 1.224 10 D CA -1.313 52.693 54.000 0.010 0.000 0.879 10 D CB 1.577 42.385 40.800 0.013 0.000 1.057 10 D HN 0.172 nan 8.370 nan 0.000 0.491 11 P HA -0.240 nan 4.420 nan 0.000 0.221 11 P C 1.742 179.043 177.300 0.002 0.000 1.151 11 P CA 0.714 63.814 63.100 0.001 0.000 0.843 11 P CB 0.415 32.116 31.700 0.001 0.000 0.778 12 I N -0.143 120.429 120.570 0.004 0.000 2.142 12 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 12 I C 2.489 178.612 176.117 0.009 0.000 1.078 12 I CA 1.196 62.499 61.300 0.005 0.000 1.343 12 I CB -1.521 36.481 38.000 0.003 0.000 1.046 12 I HN -0.022 nan 8.210 nan 0.000 0.405 13 L N 0.539 121.772 121.223 0.016 0.000 2.661 13 L HA -0.173 4.167 4.340 -0.000 0.000 0.236 13 L C 1.631 178.513 176.870 0.020 0.000 1.176 13 L CA 0.694 55.555 54.840 0.035 0.000 0.836 13 L CB -0.542 41.547 42.059 0.050 0.000 0.960 13 L HN 0.282 nan 8.230 nan 0.000 0.455 14 R N -0.526 119.976 120.500 0.003 0.000 2.535 14 R HA 0.257 4.597 4.340 -0.000 0.000 0.323 14 R C 0.016 176.311 176.300 -0.009 0.000 0.979 14 R CA 0.008 56.102 56.100 -0.010 0.000 1.120 14 R CB 0.461 30.751 30.300 -0.017 0.000 1.306 14 R HN 0.248 nan 8.270 nan 0.000 0.540 15 K N 0.720 121.119 120.400 -0.001 0.000 2.118 15 K HA 0.480 4.800 4.320 -0.000 0.000 0.254 15 K C 0.196 176.796 176.600 0.001 0.000 0.961 15 K CA -0.595 55.691 56.287 -0.001 0.000 0.876 15 K CB 1.886 34.387 32.500 0.001 0.000 1.077 15 K HN -0.155 nan 8.250 nan 0.000 0.440 16 I N 1.547 122.117 120.570 0.000 0.000 2.634 16 I HA 0.006 4.176 4.170 -0.000 0.000 0.284 16 I C 0.042 176.164 176.117 0.008 0.000 1.124 16 I CA 0.066 61.368 61.300 0.003 0.000 1.417 16 I CB 1.154 39.154 38.000 0.001 0.000 1.396 16 I HN 0.512 nan 8.210 nan 0.000 0.571 17 S N 4.839 120.546 115.700 0.012 0.000 2.480 17 S HA 0.223 4.693 4.470 -0.000 0.000 0.286 17 S C -0.238 174.373 174.600 0.020 0.000 1.180 17 S CA -0.900 57.310 58.200 0.016 0.000 1.075 17 S CB 0.960 64.171 63.200 0.017 0.000 0.996 17 S HN 0.608 nan 8.310 nan 0.000 0.487 18 E N 2.503 122.716 120.200 0.022 0.000 2.349 18 E HA 0.395 4.745 4.350 -0.000 0.000 0.262 18 E C -2.866 173.755 176.600 0.035 0.000 1.088 18 E CA -2.198 54.216 56.400 0.024 0.000 0.899 18 E CB -0.206 29.507 29.700 0.021 0.000 1.044 18 E HN 0.160 nan 8.360 nan 0.000 0.420 19 P HA -0.102 nan 4.420 nan 0.000 0.267 19 P C -0.822 176.507 177.300 0.049 0.000 1.201 19 P CA 0.001 63.125 63.100 0.040 0.000 0.775 19 P CB 0.473 32.190 31.700 0.028 0.000 0.854 20 V N 2.421 122.372 119.914 0.061 0.000 2.539 20 V HA 0.329 4.449 4.120 -0.000 0.000 0.292 20 V C 0.634 176.732 176.094 0.007 0.000 1.045 20 V CA -0.175 62.163 62.300 0.064 0.000 0.945 20 V CB 1.381 33.277 31.823 0.122 0.000 0.993 20 V HN 0.662 nan 8.190 nan 0.000 0.464 21 T N 0.775 115.314 114.554 -0.024 0.000 2.928 21 T HA 0.526 4.876 4.350 -0.000 0.000 0.284 21 T C 1.229 175.869 174.700 -0.099 0.000 1.008 21 T CA 0.115 62.187 62.100 -0.047 0.000 1.057 21 T CB 1.602 70.449 68.868 -0.036 0.000 1.018 21 T HN 0.794 nan 8.240 nan 0.000 0.493 22 E N 1.667 121.816 120.200 -0.085 0.000 2.070 22 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 22 E C 1.431 177.952 176.600 -0.133 0.000 1.004 22 E CA 2.278 58.614 56.400 -0.107 0.000 0.805 22 E CB -1.597 28.059 29.700 -0.074 0.000 0.744 22 E HN 0.960 nan 8.360 nan 0.000 0.451 23 D N -0.001 120.340 120.400 -0.098 0.000 2.116 23 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 23 D C 1.983 178.209 176.300 -0.125 0.000 0.998 23 D CA 1.419 55.366 54.000 -0.088 0.000 0.836 23 D CB -0.318 40.450 40.800 -0.054 0.000 0.951 23 D HN 0.637 nan 8.370 nan 0.000 0.449 24 E N 0.145 120.259 120.200 -0.144 0.000 2.097 24 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 24 E C 2.158 178.501 176.600 -0.428 0.000 1.000 24 E CA 1.100 57.397 56.400 -0.172 0.000 0.804 24 E CB -0.206 29.429 29.700 -0.109 0.000 0.740 24 E HN 0.575 nan 8.360 nan 0.000 0.454 25 I N -1.077 119.062 120.570 -0.718 0.000 2.756 25 I HA -0.199 3.971 4.170 -0.000 0.000 0.262 25 I C 2.141 178.002 176.117 -0.426 0.000 1.225 25 I CA 1.120 61.730 61.300 -1.149 0.000 1.472 25 I CB -0.085 37.443 38.000 -0.787 0.000 1.094 25 I HN 0.063 nan 8.210 nan 0.000 0.454 26 Q N 2.011 121.675 119.800 -0.226 0.000 2.137 26 Q HA 0.105 4.445 4.340 -0.000 0.000 0.198 26 Q C 1.448 177.441 176.000 -0.013 0.000 0.960 26 Q CA 1.509 57.262 55.803 -0.083 0.000 0.847 26 Q CB -0.568 28.130 28.738 -0.067 0.000 0.915 26 Q HN 0.718 nan 8.270 nan 0.000 0.448 27 T N 0.201 114.753 114.554 -0.003 0.000 2.779 27 T HA -0.097 4.253 4.350 -0.000 0.000 0.348 27 T C 0.747 175.511 174.700 0.106 0.000 1.090 27 T CA 0.650 62.785 62.100 0.058 0.000 1.111 27 T CB 0.235 69.152 68.868 0.081 0.000 1.026 27 T HN 0.071 nan 8.240 nan 0.000 0.547 28 K N 1.366 121.818 120.400 0.086 0.000 2.186 28 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 28 K C 2.165 178.824 176.600 0.098 0.000 1.052 28 K CA 1.070 57.407 56.287 0.083 0.000 0.965 28 K CB -0.132 32.400 32.500 0.054 0.000 0.746 28 K HN 0.771 nan 8.250 nan 0.000 0.457 29 E N 1.030 121.292 120.200 0.104 0.000 2.017 29 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 29 E C 1.745 178.418 176.600 0.122 0.000 0.997 29 E CA 0.927 57.384 56.400 0.095 0.000 0.804 29 E CB -0.518 29.237 29.700 0.091 0.000 0.757 29 E HN 0.147 nan 8.360 nan 0.000 0.448 30 F N 1.506 121.471 119.950 0.025 0.000 2.024 30 F HA -0.382 4.145 4.527 -0.000 0.000 0.296 30 F C 2.575 178.402 175.800 0.044 0.000 1.137 30 F CA 3.044 61.063 58.000 0.033 0.000 1.200 30 F CB -0.856 38.164 39.000 0.034 0.000 0.954 30 F HN 0.074 nan 8.300 nan 0.000 0.497 31 K N 0.066 120.614 120.400 0.247 0.000 2.089 31 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 31 K C 2.152 178.779 176.600 0.044 0.000 1.048 31 K CA 2.853 59.225 56.287 0.140 0.000 0.926 31 K CB -1.982 30.606 32.500 0.147 0.000 0.714 31 K HN 0.567 nan 8.250 nan 0.000 0.448 32 K N 0.374 120.798 120.400 0.039 0.000 2.057 32 K HA 0.130 4.450 4.320 -0.000 0.000 0.207 32 K C 2.321 178.911 176.600 -0.018 0.000 1.049 32 K CA 1.606 57.903 56.287 0.017 0.000 0.931 32 K CB -0.894 31.619 32.500 0.022 0.000 0.714 32 K HN 0.396 nan 8.250 nan 0.000 0.440 33 L N 0.741 121.925 121.223 -0.065 0.000 1.994 33 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 33 L C 2.349 179.136 176.870 -0.139 0.000 1.071 33 L CA 1.620 56.388 54.840 -0.121 0.000 0.745 33 L CB -0.334 41.606 42.059 -0.199 0.000 0.892 33 L HN 0.380 nan 8.230 nan 0.000 0.431 34 I N 0.273 120.721 120.570 -0.203 0.000 2.208 34 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 34 I C 3.047 179.231 176.117 0.112 0.000 1.097 34 I CA 1.864 63.109 61.300 -0.092 0.000 1.363 34 I CB -2.005 35.961 38.000 -0.057 0.000 1.051 34 I HN 0.390 nan 8.210 nan 0.000 0.413 35 R N 0.961 121.507 120.500 0.077 0.000 2.080 35 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 35 R C 1.936 178.296 176.300 0.099 0.000 1.137 35 R CA 2.060 58.221 56.100 0.101 0.000 0.943 35 R CB -1.643 28.686 30.300 0.049 0.000 0.846 35 R HN 0.414 nan 8.270 nan 0.000 0.431 36 D N 0.409 120.832 120.400 0.037 0.000 2.092 36 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 36 D C 2.174 178.484 176.300 0.017 0.000 0.994 36 D CA 1.877 55.888 54.000 0.017 0.000 0.828 36 D CB -0.300 40.491 40.800 -0.016 0.000 0.963 36 D HN 0.485 nan 8.370 nan 0.000 0.450 37 M N -0.332 119.255 119.600 -0.022 0.000 2.088 37 M HA -0.231 4.249 4.480 -0.000 0.000 0.256 37 M C 2.339 178.598 176.300 -0.069 0.000 1.071 37 M CA 1.547 56.795 55.300 -0.087 0.000 1.097 37 M CB -0.523 31.971 32.600 -0.178 0.000 1.315 37 M HN -0.016 nan 8.290 nan 0.000 0.406 38 F N 0.516 120.449 119.950 -0.029 0.000 2.126 38 F HA -0.273 4.254 4.527 -0.000 0.000 0.299 38 F C 2.628 178.433 175.800 0.008 0.000 1.096 38 F CA 2.089 60.085 58.000 -0.008 0.000 1.255 38 F CB -0.801 38.196 39.000 -0.004 0.000 0.997 38 F HN 0.244 nan 8.300 nan 0.000 0.479 39 D N -1.194 119.327 120.400 0.200 0.000 2.084 39 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 39 D C 2.268 178.631 176.300 0.105 0.000 0.990 39 D CA 1.903 55.981 54.000 0.130 0.000 0.826 39 D CB -0.671 40.180 40.800 0.084 0.000 0.971 39 D HN 0.298 nan 8.370 nan 0.000 0.453 40 T N -0.020 114.564 114.554 0.050 0.000 2.635 40 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 40 T C 2.023 176.760 174.700 0.061 0.000 1.040 40 T CA 1.820 63.932 62.100 0.019 0.000 1.156 40 T CB -0.564 68.287 68.868 -0.029 0.000 0.863 40 T HN 0.347 nan 8.240 nan 0.000 0.430 41 M N 0.607 120.223 119.600 0.026 0.000 2.159 41 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 41 M C 2.299 178.648 176.300 0.082 0.000 1.063 41 M CA 1.603 56.918 55.300 0.026 0.000 1.110 41 M CB -0.107 32.458 32.600 -0.058 0.000 1.374 41 M HN 0.102 nan 8.290 nan 0.000 0.411 42 R N -1.118 119.453 120.500 0.117 0.000 2.092 42 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 42 R C 2.443 178.810 176.300 0.111 0.000 1.119 42 R CA 1.345 57.515 56.100 0.118 0.000 0.970 42 R CB -0.843 29.535 30.300 0.130 0.000 0.864 42 R HN 0.596 nan 8.270 nan 0.000 0.440 43 H N 1.021 120.115 119.070 0.040 0.000 2.321 43 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 43 H C 1.198 176.543 175.328 0.029 0.000 1.087 43 H CA 1.795 57.861 56.048 0.031 0.000 1.319 43 H CB 0.098 29.875 29.762 0.026 0.000 1.379 43 H HN 0.167 nan 8.280 nan 0.000 0.501 44 A N 0.779 123.746 122.820 0.246 0.000 2.265 44 A HA 0.008 4.328 4.320 -0.000 0.000 0.213 44 A C 0.821 178.451 177.584 0.078 0.000 1.255 44 A CA 0.831 52.969 52.037 0.168 0.000 0.862 44 A CB -0.528 18.573 19.000 0.169 0.000 0.852 44 A HN 0.577 nan 8.150 nan 0.000 0.484 45 E N -1.302 118.925 120.200 0.046 0.000 2.365 45 E HA -0.183 4.167 4.350 -0.000 0.000 0.237 45 E C 0.579 177.236 176.600 0.094 0.000 1.238 45 E CA 0.729 57.155 56.400 0.043 0.000 0.718 45 E CB -1.737 27.964 29.700 0.001 0.000 1.218 45 E HN 0.739 nan 8.360 nan 0.000 0.387 46 G N -1.384 107.477 108.800 0.102 0.000 2.547 46 G HA2 0.404 4.364 3.960 -0.000 0.000 0.291 46 G HA3 0.404 4.364 3.960 -0.000 0.000 0.291 46 G C 0.988 175.935 174.900 0.078 0.000 1.211 46 G CA -0.182 44.990 45.100 0.120 0.000 0.950 46 G HN 0.151 nan 8.290 nan 0.000 0.504 47 V N -0.017 119.909 119.914 0.021 0.000 2.949 47 V HA 0.387 4.507 4.120 -0.000 0.000 0.245 47 V C 1.358 177.399 176.094 -0.088 0.000 1.086 47 V CA 1.405 63.679 62.300 -0.042 0.000 1.097 47 V CB 0.070 31.808 31.823 -0.143 0.000 0.762 47 V HN 0.983 nan 8.190 nan 0.000 0.470 48 G N -0.337 108.400 108.800 -0.105 0.000 2.720 48 G HA2 0.610 4.570 3.960 -0.000 0.000 0.295 48 G HA3 0.610 4.570 3.960 -0.000 0.000 0.295 48 G C -2.346 172.500 174.900 -0.089 0.000 1.437 48 G CA -0.368 44.665 45.100 -0.111 0.000 0.886 48 G HN -0.006 nan 8.290 nan 0.000 0.509 49 L N 0.641 121.784 121.223 -0.134 0.000 2.409 49 L HA 0.918 5.258 4.340 -0.000 0.000 0.262 49 L C -0.229 176.533 176.870 -0.180 0.000 0.992 49 L CA -0.646 54.102 54.840 -0.152 0.000 0.817 49 L CB 2.176 44.139 42.059 -0.159 0.000 1.350 49 L HN 1.075 nan 8.230 nan 0.000 0.411 50 A N 2.890 125.563 122.820 -0.244 0.000 2.342 50 A HA 0.743 5.063 4.320 -0.000 0.000 0.323 50 A C 0.861 178.329 177.584 -0.193 0.000 1.125 50 A CA -0.004 51.906 52.037 -0.213 0.000 0.785 50 A CB 1.337 20.191 19.000 -0.243 0.000 1.221 50 A HN 1.233 nan 8.150 nan 0.000 0.463 51 A N 4.050 126.790 122.820 -0.132 0.000 1.915 51 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 51 A C 0.050 177.580 177.584 -0.090 0.000 1.198 51 A CA 2.360 54.334 52.037 -0.106 0.000 0.647 51 A CB -1.557 17.397 19.000 -0.078 0.000 0.825 51 A HN 0.650 nan 8.150 nan 0.000 0.456 52 P HA -0.197 nan 4.420 nan 0.000 0.220 52 P C 1.025 178.282 177.300 -0.072 0.000 1.144 52 P CA 1.441 64.510 63.100 -0.052 0.000 0.800 52 P CB -0.263 31.425 31.700 -0.020 0.000 0.772 53 Q N -0.164 119.553 119.800 -0.139 0.000 2.364 53 Q HA -0.039 4.301 4.340 -0.000 0.000 0.207 53 Q C 1.772 177.724 176.000 -0.079 0.000 0.970 53 Q CA 0.863 56.584 55.803 -0.137 0.000 0.888 53 Q CB -0.327 28.268 28.738 -0.239 0.000 0.951 53 Q HN 0.472 nan 8.270 nan 0.000 0.469 54 I N -4.773 115.752 120.570 -0.075 0.000 3.762 54 I HA 0.457 4.627 4.170 -0.000 0.000 0.333 54 I C 0.448 176.540 176.117 -0.042 0.000 1.566 54 I CA -0.240 61.027 61.300 -0.055 0.000 1.129 54 I CB 0.285 38.248 38.000 -0.062 0.000 1.218 54 I HN 0.006 nan 8.210 nan 0.000 0.456 55 G N 2.773 111.551 108.800 -0.037 0.000 2.324 55 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.292 55 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.292 55 G C -0.347 174.541 174.900 -0.021 0.000 1.079 55 G CA 0.092 45.178 45.100 -0.023 0.000 1.026 55 G HN 0.565 nan 8.290 nan 0.000 0.506 56 I N 0.187 120.741 120.570 -0.027 0.000 2.503 56 I HA 0.232 4.402 4.170 -0.000 0.000 0.282 56 I C 0.811 176.922 176.117 -0.011 0.000 1.059 56 I CA -0.867 60.421 61.300 -0.019 0.000 1.081 56 I CB 1.505 39.487 38.000 -0.029 0.000 1.210 56 I HN -0.014 nan 8.210 nan 0.000 0.450 57 L N 6.458 127.681 121.223 0.001 0.000 2.697 57 L HA 0.140 4.480 4.340 -0.000 0.000 0.239 57 L C 0.120 177.001 176.870 0.018 0.000 1.430 57 L CA 0.340 55.184 54.840 0.008 0.000 1.193 57 L CB -0.955 41.109 42.059 0.009 0.000 1.516 57 L HN 0.410 nan 8.230 nan 0.000 0.439 58 K N 1.176 121.587 120.400 0.019 0.000 2.345 58 K HA 0.269 4.589 4.320 -0.000 0.000 0.255 58 K C -0.131 176.493 176.600 0.040 0.000 0.934 58 K CA -0.478 55.835 56.287 0.043 0.000 0.801 58 K CB 1.907 34.444 32.500 0.061 0.000 1.137 58 K HN 0.216 nan 8.250 nan 0.000 0.424 59 Q N 2.772 122.604 119.800 0.054 0.000 3.034 59 Q HA 0.131 4.471 4.340 -0.000 0.000 0.249 59 Q C -0.139 175.900 176.000 0.065 0.000 1.282 59 Q CA 0.431 56.264 55.803 0.050 0.000 0.918 59 Q CB -0.635 28.136 28.738 0.054 0.000 1.772 59 Q HN 0.348 nan 8.270 nan 0.000 0.498 60 I N 0.608 121.199 120.570 0.035 0.000 2.433 60 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 60 I C -0.416 175.677 176.117 -0.041 0.000 1.001 60 I CA -1.012 60.299 61.300 0.019 0.000 1.119 60 I CB 1.868 39.850 38.000 -0.030 0.000 1.289 60 I HN -0.042 nan 8.210 nan 0.000 0.438 61 V N 6.538 126.425 119.914 -0.046 0.000 2.789 61 V HA 0.543 4.663 4.120 -0.000 0.000 0.311 61 V C -0.463 175.547 176.094 -0.141 0.000 1.073 61 V CA -0.699 61.546 62.300 -0.091 0.000 0.921 61 V CB 2.716 34.498 31.823 -0.068 0.000 1.009 61 V HN 0.397 nan 8.190 nan 0.000 0.426 62 V N 3.984 123.763 119.914 -0.226 0.000 2.735 62 V HA 0.832 4.952 4.120 -0.000 0.000 0.310 62 V C -0.315 175.614 176.094 -0.276 0.000 1.061 62 V CA -0.317 61.748 62.300 -0.392 0.000 0.913 62 V CB 2.203 33.556 31.823 -0.782 0.000 1.005 62 V HN 0.876 nan 8.190 nan 0.000 0.428 63 V N 0.482 120.280 119.914 -0.192 0.000 3.076 63 V HA 1.145 5.265 4.120 -0.000 0.000 0.311 63 V C -0.133 175.976 176.094 0.025 0.000 1.346 63 V CA -0.365 61.889 62.300 -0.078 0.000 1.056 63 V CB 1.385 33.199 31.823 -0.014 0.000 1.093 63 V HN 2.162 nan 8.190 nan 0.000 0.468 64 G N -1.510 107.311 108.800 0.035 0.000 2.885 64 G HA2 0.545 4.505 3.960 -0.000 0.000 0.685 64 G HA3 0.545 4.505 3.960 -0.000 0.000 0.685 64 G C -0.327 174.620 174.900 0.078 0.000 1.216 64 G CA 0.364 45.521 45.100 0.096 0.000 0.790 64 G HN 2.192 nan 8.290 nan 0.000 0.631 65 S N 0.470 116.211 115.700 0.068 0.000 4.406 65 S HA 0.870 5.340 4.470 -0.000 0.000 0.160 65 S C 0.573 175.206 174.600 0.055 0.000 0.981 65 S CA 1.635 59.875 58.200 0.065 0.000 1.170 65 S CB 0.202 63.441 63.200 0.066 0.000 1.909 65 S HN 2.380 nan 8.310 nan 0.000 0.836 66 E N 1.159 121.385 120.200 0.043 0.000 7.439 66 E HA -0.126 4.224 4.350 -0.000 0.000 0.300 66 E C -1.568 175.047 176.600 0.025 0.000 0.813 66 E CA 0.521 56.938 56.400 0.029 0.000 1.419 66 E CB -1.041 28.676 29.700 0.028 0.000 0.921 66 E HN 0.537 nan 8.360 nan 0.000 0.266 67 D N 1.459 121.868 120.400 0.015 0.000 2.927 67 D HA -0.228 4.412 4.640 -0.000 0.000 0.236 67 D C -0.409 175.902 176.300 0.019 0.000 1.163 67 D CA 1.513 55.520 54.000 0.010 0.000 0.801 67 D CB -1.234 39.569 40.800 0.006 0.000 0.975 67 D HN 0.521 nan 8.370 nan 0.000 0.413 68 N N -0.244 118.476 118.700 0.033 0.000 2.444 68 N HA 0.374 5.114 4.740 -0.000 0.000 0.271 68 N C 1.293 176.816 175.510 0.022 0.000 1.069 68 N CA 0.593 53.675 53.050 0.054 0.000 0.965 68 N CB 0.885 39.448 38.487 0.127 0.000 1.092 68 N HN 0.279 nan 8.380 nan 0.000 0.476 69 E N 3.331 123.526 120.200 -0.008 0.000 2.001 69 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 69 E C 1.585 178.125 176.600 -0.100 0.000 1.002 69 E CA 1.783 58.156 56.400 -0.046 0.000 0.819 69 E CB -0.801 28.868 29.700 -0.052 0.000 0.769 69 E HN 0.797 nan 8.360 nan 0.000 0.454 70 R N -0.884 119.512 120.500 -0.174 0.000 2.179 70 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 70 R C 0.514 176.487 176.300 -0.546 0.000 1.119 70 R CA 1.881 57.717 56.100 -0.439 0.000 0.915 70 R CB -0.735 29.171 30.300 -0.656 0.000 0.870 70 R HN 0.564 nan 8.270 nan 0.000 0.432 71 Y N 0.666 120.967 120.300 0.002 0.000 2.491 71 Y HA 0.229 4.779 4.550 -0.000 0.000 0.334 71 Y C -1.587 174.298 175.900 -0.024 0.000 0.969 71 Y CA -2.642 55.459 58.100 0.002 0.000 1.241 71 Y CB 1.117 39.589 38.460 0.020 0.000 1.105 71 Y HN 0.098 nan 8.280 nan 0.000 0.503 72 P HA 0.020 nan 4.420 nan 0.000 0.228 72 P C 1.361 178.659 177.300 -0.003 0.000 1.166 72 P CA 0.930 64.037 63.100 0.012 0.000 0.812 72 P CB 0.553 32.245 31.700 -0.012 0.000 0.857 73 G N 0.630 109.435 108.800 0.007 0.000 2.534 73 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.217 73 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.217 73 G C 0.797 175.638 174.900 -0.099 0.000 1.128 73 G CA 0.671 45.758 45.100 -0.022 0.000 0.784 73 G HN 0.427 nan 8.290 nan 0.000 0.542 74 T N 0.886 115.342 114.554 -0.164 0.000 2.932 74 T HA 0.425 4.775 4.350 -0.000 0.000 0.312 74 T C -1.749 172.780 174.700 -0.285 0.000 1.071 74 T CA -1.215 60.625 62.100 -0.435 0.000 1.128 74 T CB 1.691 70.264 68.868 -0.491 0.000 0.984 74 T HN 0.056 nan 8.240 nan 0.000 0.549 75 P HA 0.402 nan 4.420 nan 0.000 0.279 75 P C -0.225 177.036 177.300 -0.065 0.000 1.276 75 P CA -0.269 62.750 63.100 -0.134 0.000 0.801 75 P CB 0.196 31.839 31.700 -0.096 0.000 1.127 76 D N -0.542 119.849 120.400 -0.016 0.000 2.382 76 D HA 0.348 4.988 4.640 -0.000 0.000 0.245 76 D C -0.342 175.976 176.300 0.031 0.000 1.120 76 D CA -0.235 53.773 54.000 0.013 0.000 0.890 76 D CB 0.500 41.308 40.800 0.014 0.000 1.201 76 D HN 0.182 nan 8.370 nan 0.000 0.433 77 V N 4.570 124.507 119.914 0.038 0.000 2.349 77 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 77 V C -2.081 174.033 176.094 0.034 0.000 1.014 77 V CA -1.310 61.002 62.300 0.020 0.000 0.826 77 V CB 1.629 33.444 31.823 -0.014 0.000 1.009 77 V HN 0.683 nan 8.190 nan 0.000 0.431 78 P HA 0.030 nan 4.420 nan 0.000 0.264 78 P C -0.173 177.181 177.300 0.090 0.000 1.183 78 P CA 0.048 63.183 63.100 0.059 0.000 0.763 78 P CB 0.655 32.387 31.700 0.055 0.000 0.807 79 E N 3.599 123.870 120.200 0.117 0.000 2.406 79 E HA 0.072 4.422 4.350 -0.000 0.000 0.258 79 E C 0.398 177.127 176.600 0.216 0.000 1.043 79 E CA 0.379 56.908 56.400 0.215 0.000 0.929 79 E CB 0.270 30.080 29.700 0.183 0.000 0.969 79 E HN 0.341 nan 8.360 nan 0.000 0.462 80 R N 2.519 123.175 120.500 0.260 0.000 2.817 80 R HA 0.589 4.929 4.340 -0.000 0.000 0.268 80 R C -0.653 175.791 176.300 0.239 0.000 1.027 80 R CA -0.970 55.259 56.100 0.215 0.000 0.928 80 R CB 1.572 31.942 30.300 0.117 0.000 1.228 80 R HN 0.381 nan 8.270 nan 0.000 0.469 81 I N 2.763 123.461 120.570 0.213 0.000 2.410 81 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 81 I C -0.671 175.552 176.117 0.176 0.000 1.009 81 I CA -0.764 60.645 61.300 0.182 0.000 1.111 81 I CB 1.648 39.805 38.000 0.261 0.000 1.262 81 I HN 0.272 nan 8.210 nan 0.000 0.443 82 I N 7.524 128.126 120.570 0.053 0.000 2.339 82 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 82 I C -0.274 175.922 176.117 0.131 0.000 0.994 82 I CA -0.498 60.824 61.300 0.037 0.000 1.191 82 I CB 0.965 38.775 38.000 -0.316 0.000 1.343 82 I HN 0.400 nan 8.210 nan 0.000 0.458 83 L N 5.444 126.824 121.223 0.262 0.000 2.342 83 L HA 0.459 4.799 4.340 -0.000 0.000 0.271 83 L C 0.551 177.534 176.870 0.188 0.000 1.008 83 L CA -0.797 54.170 54.840 0.211 0.000 0.818 83 L CB 1.320 43.524 42.059 0.242 0.000 1.296 83 L HN 0.607 nan 8.230 nan 0.000 0.427 84 N N 1.254 120.032 118.700 0.130 0.000 2.689 84 N HA -0.157 4.583 4.740 -0.000 0.000 0.263 84 N C -2.443 173.138 175.510 0.118 0.000 0.987 84 N CA -0.385 52.726 53.050 0.101 0.000 0.782 84 N CB -1.041 37.497 38.487 0.085 0.000 0.903 84 N HN 0.390 nan 8.380 nan 0.000 0.547 85 P HA 0.261 nan 4.420 nan 0.000 0.276 85 P C -0.418 176.917 177.300 0.058 0.000 1.244 85 P CA -0.163 62.991 63.100 0.090 0.000 0.801 85 P CB 1.646 33.335 31.700 -0.018 0.000 1.006 86 V N 3.444 123.397 119.914 0.064 0.000 2.610 86 V HA 0.283 4.403 4.120 -0.000 0.000 0.288 86 V C 0.115 176.230 176.094 0.037 0.000 1.055 86 V CA -0.331 61.995 62.300 0.044 0.000 0.902 86 V CB 1.264 33.118 31.823 0.052 0.000 1.030 86 V HN 0.402 nan 8.190 nan 0.000 0.448 87 I N 3.734 124.309 120.570 0.009 0.000 2.498 87 I HA 0.699 4.869 4.170 -0.000 0.000 0.301 87 I C 0.024 176.145 176.117 0.008 0.000 0.984 87 I CA -0.224 61.078 61.300 0.003 0.000 1.204 87 I CB 2.254 40.243 38.000 -0.018 0.000 1.362 87 I HN 0.494 nan 8.210 nan 0.000 0.471 88 T N 4.727 119.289 114.554 0.014 0.000 2.991 88 T HA 0.371 4.721 4.350 -0.000 0.000 0.303 88 T C -2.651 172.056 174.700 0.012 0.000 1.015 88 T CA -1.322 60.786 62.100 0.012 0.000 1.007 88 T CB 1.911 70.791 68.868 0.019 0.000 1.034 88 T HN 0.214 nan 8.240 nan 0.000 0.446 89 P HA 0.378 nan 4.420 nan 0.000 0.272 89 P C 0.081 177.388 177.300 0.011 0.000 1.230 89 P CA -0.442 62.661 63.100 0.005 0.000 0.788 89 P CB 0.760 32.459 31.700 -0.002 0.000 0.949 90 L N -1.019 120.212 121.223 0.014 0.000 2.878 90 L HA 0.281 4.621 4.340 -0.000 0.000 0.253 90 L C 0.907 177.786 176.870 0.015 0.000 1.135 90 L CA 0.368 55.218 54.840 0.017 0.000 0.943 90 L CB 0.585 42.658 42.059 0.024 0.000 1.307 90 L HN 0.396 nan 8.230 nan 0.000 0.545 91 T N -1.705 112.856 114.554 0.012 0.000 2.816 91 T HA 0.314 4.664 4.350 -0.000 0.000 0.299 91 T C -0.046 174.658 174.700 0.007 0.000 1.230 91 T CA -0.486 61.621 62.100 0.011 0.000 1.007 91 T CB 1.774 70.650 68.868 0.015 0.000 1.289 91 T HN -0.230 nan 8.240 nan 0.000 0.508 92 K N 0.867 121.271 120.400 0.007 0.000 2.361 92 K HA 0.210 4.530 4.320 -0.000 0.000 0.194 92 K C -0.298 176.305 176.600 0.005 0.000 1.032 92 K CA 0.135 56.424 56.287 0.004 0.000 1.048 92 K CB -0.072 32.431 32.500 0.003 0.000 0.842 92 K HN 0.556 nan 8.250 nan 0.000 0.526 93 D N 2.149 122.555 120.400 0.010 0.000 2.455 93 D HA 0.007 4.647 4.640 -0.000 0.000 0.241 93 D C 0.283 176.591 176.300 0.013 0.000 1.138 93 D CA 0.770 54.778 54.000 0.013 0.000 0.877 93 D CB 0.760 41.570 40.800 0.017 0.000 1.187 93 D HN 0.120 nan 8.370 nan 0.000 0.451 94 T N -1.435 113.127 114.554 0.013 0.000 2.900 94 T HA 0.694 5.044 4.350 -0.000 0.000 0.295 94 T C -0.235 174.476 174.700 0.020 0.000 1.044 94 T CA -0.958 61.149 62.100 0.012 0.000 0.995 94 T CB 1.488 70.352 68.868 -0.007 0.000 1.072 94 T HN 0.077 nan 8.240 nan 0.000 0.473 95 S N 0.241 115.971 115.700 0.050 0.000 2.638 95 S HA 0.843 5.313 4.470 -0.000 0.000 0.298 95 S C 0.224 174.815 174.600 -0.015 0.000 1.111 95 S CA -0.802 57.432 58.200 0.058 0.000 1.027 95 S CB 1.474 64.830 63.200 0.261 0.000 1.064 95 S HN 1.169 nan 8.310 nan 0.000 0.525 96 G N 0.928 109.579 108.800 -0.248 0.000 2.513 96 G HA2 0.739 4.698 3.960 -0.000 0.000 0.317 96 G HA3 0.739 4.698 3.960 -0.000 0.000 0.317 96 G C -1.504 173.025 174.900 -0.618 0.000 1.277 96 G CA -0.407 44.395 45.100 -0.496 0.000 0.955 96 G HN 0.414 nan 8.290 nan 0.000 0.484 97 F N -0.664 119.018 119.950 -0.447 0.000 2.643 97 F HA 0.522 5.049 4.527 -0.000 0.000 0.314 97 F C -1.079 174.611 175.800 -0.184 0.000 1.096 97 F CA -1.204 56.727 58.000 -0.114 0.000 0.953 97 F CB 1.895 40.879 39.000 -0.027 0.000 1.345 97 F HN 0.449 nan 8.300 nan 0.000 0.468 98 W N 2.103 123.570 121.300 0.277 0.000 1.978 98 W HA 0.416 5.076 4.660 -0.000 0.000 0.373 98 W C -0.073 176.503 176.519 0.096 0.000 0.813 98 W CA -0.382 57.093 57.345 0.216 0.000 1.571 98 W CB -0.048 29.551 29.460 0.231 0.000 1.746 98 W HN 0.309 nan 8.180 nan 0.000 0.302 99 E N 0.890 121.116 120.200 0.044 0.000 2.502 99 E HA 0.213 4.563 4.350 -0.000 0.000 0.261 99 E C 0.835 177.129 176.600 -0.510 0.000 0.974 99 E CA 0.332 56.572 56.400 -0.267 0.000 0.936 99 E CB 0.802 30.288 29.700 -0.356 0.000 0.926 99 E HN 0.468 nan 8.360 nan 0.000 0.459 100 G N 0.868 109.441 108.800 -0.378 0.000 2.735 100 G HA2 0.560 4.520 3.960 -0.000 0.000 0.301 100 G HA3 0.560 4.520 3.960 -0.000 0.000 0.301 100 G C -1.437 173.384 174.900 -0.132 0.000 1.279 100 G CA -0.412 44.607 45.100 -0.134 0.000 1.019 100 G HN 0.662 nan 8.290 nan 0.000 0.497 101 C N 0.424 119.877 119.300 0.254 0.000 3.094 101 C HA 0.366 4.826 4.460 -0.000 0.000 0.414 101 C C 1.360 176.546 174.990 0.325 0.000 0.993 101 C CA -0.671 58.578 59.018 0.385 0.000 1.217 101 C CB -0.075 28.065 27.740 0.668 0.000 1.603 101 C HN 0.752 nan 8.230 nan 0.000 0.564 102 L N 3.294 124.664 121.223 0.245 0.000 2.261 102 L HA -0.056 4.284 4.340 -0.000 0.000 0.216 102 L C 2.203 179.172 176.870 0.165 0.000 1.114 102 L CA 1.637 56.584 54.840 0.178 0.000 0.777 102 L CB -0.151 41.980 42.059 0.121 0.000 0.910 102 L HN 0.827 nan 8.230 nan 0.000 0.440 103 S N -1.329 114.491 115.700 0.200 0.000 2.593 103 S HA 0.107 4.577 4.470 -0.000 0.000 0.217 103 S C 0.610 175.307 174.600 0.161 0.000 0.966 103 S CA 0.094 58.390 58.200 0.160 0.000 0.914 103 S CB 0.405 63.709 63.200 0.174 0.000 0.776 103 S HN 0.103 nan 8.310 nan 0.000 0.523 104 V N 3.862 123.907 119.914 0.217 0.000 2.554 104 V HA 0.243 4.363 4.120 -0.000 0.000 0.258 104 V C -2.570 173.655 176.094 0.219 0.000 0.919 104 V CA -1.874 60.545 62.300 0.198 0.000 0.910 104 V CB 0.897 32.846 31.823 0.211 0.000 1.100 104 V HN 0.142 nan 8.190 nan 0.000 0.491 105 P HA 0.093 nan 4.420 nan 0.000 0.265 105 P C 1.058 178.446 177.300 0.147 0.000 1.187 105 P CA 1.429 64.618 63.100 0.149 0.000 0.766 105 P CB 0.912 32.687 31.700 0.125 0.000 0.820 106 G N 1.747 110.630 108.800 0.139 0.000 2.187 106 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 106 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 106 G C -0.008 174.963 174.900 0.119 0.000 1.000 106 G CA 0.512 45.704 45.100 0.153 0.000 0.718 106 G HN 0.552 nan 8.290 nan 0.000 0.519 107 M N -1.054 118.607 119.600 0.102 0.000 2.446 107 M HA 0.642 5.122 4.480 -0.000 0.000 0.294 107 M C 0.069 176.549 176.300 0.299 0.000 1.158 107 M CA -1.024 54.316 55.300 0.067 0.000 0.899 107 M CB 2.172 34.715 32.600 -0.096 0.000 1.687 107 M HN -0.004 nan 8.290 nan 0.000 0.455 108 R N 0.646 121.346 120.500 0.333 0.000 2.981 108 R HA 0.955 5.295 4.340 -0.000 0.000 0.228 108 R C -0.396 176.368 176.300 0.774 0.000 1.421 108 R CA -1.001 55.390 56.100 0.485 0.000 1.073 108 R CB 1.512 32.075 30.300 0.439 0.000 1.568 108 R HN 0.960 nan 8.270 nan 0.000 0.514 109 G N 0.210 109.502 108.800 0.821 0.000 2.219 109 G HA2 0.118 4.078 3.960 -0.000 0.000 0.304 109 G HA3 0.118 4.078 3.960 -0.000 0.000 0.304 109 G C -1.987 172.957 174.900 0.072 0.000 1.712 109 G CA -0.763 44.715 45.100 0.629 0.000 0.905 109 G HN 0.341 nan 8.290 nan 0.000 0.706 110 Y N 2.352 122.209 120.300 -0.737 0.000 2.544 110 Y HA 0.466 5.016 4.550 -0.000 0.000 0.330 110 Y C 0.048 175.746 175.900 -0.336 0.000 1.136 110 Y CA 0.433 58.011 58.100 -0.870 0.000 1.417 110 Y CB 0.884 38.639 38.460 -1.175 0.000 1.229 110 Y HN 0.405 nan 8.280 nan 0.000 0.532 111 V N 6.648 126.219 119.914 -0.572 0.000 2.623 111 V HA 0.271 4.391 4.120 -0.000 0.000 0.304 111 V C -0.963 174.845 176.094 -0.477 0.000 1.054 111 V CA -1.179 60.900 62.300 -0.368 0.000 0.882 111 V CB 1.963 33.690 31.823 -0.160 0.000 1.002 111 V HN 0.667 nan 8.190 nan 0.000 0.424 112 E N 4.396 124.387 120.200 -0.349 0.000 2.109 112 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 112 E C -0.654 175.875 176.600 -0.119 0.000 0.954 112 E CA -0.570 55.682 56.400 -0.248 0.000 0.779 112 E CB 1.921 31.522 29.700 -0.165 0.000 1.093 112 E HN 0.501 nan 8.360 nan 0.000 0.401 113 R N 3.017 123.474 120.500 -0.072 0.000 2.873 113 R HA 0.447 4.787 4.340 -0.000 0.000 0.264 113 R C -2.544 173.742 176.300 -0.023 0.000 1.026 113 R CA -2.283 53.785 56.100 -0.054 0.000 1.002 113 R CB 1.178 31.435 30.300 -0.072 0.000 1.174 113 R HN 0.282 nan 8.270 nan 0.000 0.488 114 P HA 0.036 nan 4.420 nan 0.000 0.271 114 P C -0.638 176.664 177.300 0.003 0.000 1.218 114 P CA -0.128 62.968 63.100 -0.006 0.000 0.780 114 P CB 0.523 32.218 31.700 -0.009 0.000 0.901 115 N N 0.891 119.604 118.700 0.021 0.000 2.295 115 N HA 0.059 4.799 4.740 -0.000 0.000 0.221 115 N C -0.291 175.234 175.510 0.024 0.000 1.129 115 N CA -0.064 53.006 53.050 0.032 0.000 0.836 115 N CB 0.121 38.647 38.487 0.065 0.000 1.040 115 N HN 0.383 nan 8.380 nan 0.000 0.494 116 Q N 0.730 120.541 119.800 0.017 0.000 2.567 116 Q HA 0.341 4.681 4.340 -0.000 0.000 0.233 116 Q C -1.637 174.377 176.000 0.022 0.000 0.833 116 Q CA -0.553 55.264 55.803 0.023 0.000 0.844 116 Q CB 1.047 29.802 28.738 0.027 0.000 1.423 116 Q HN 0.475 nan 8.270 nan 0.000 0.442 117 I N -0.968 119.618 120.570 0.027 0.000 2.957 117 I HA 0.690 4.860 4.170 -0.000 0.000 0.310 117 I C -0.953 175.190 176.117 0.044 0.000 1.063 117 I CA -1.250 60.067 61.300 0.027 0.000 1.033 117 I CB 2.198 40.209 38.000 0.017 0.000 1.230 117 I HN 0.434 nan 8.210 nan 0.000 0.447 118 R N 4.679 125.205 120.500 0.044 0.000 2.246 118 R HA 0.550 4.890 4.340 -0.000 0.000 0.332 118 R C -1.341 175.002 176.300 0.073 0.000 0.974 118 R CA -0.564 55.575 56.100 0.067 0.000 0.837 118 R CB 1.239 31.574 30.300 0.059 0.000 1.145 118 R HN 0.926 nan 8.270 nan 0.000 0.467 119 M N 3.220 122.882 119.600 0.102 0.000 2.528 119 M HA 0.307 4.787 4.480 -0.000 0.000 0.318 119 M C -1.241 175.259 176.300 0.334 0.000 1.195 119 M CA -0.269 55.095 55.300 0.106 0.000 1.000 119 M CB 1.860 34.376 32.600 -0.139 0.000 1.615 119 M HN 0.560 nan 8.290 nan 0.000 0.469 120 Q N 3.615 123.642 119.800 0.378 0.000 2.309 120 Q HA 0.400 4.740 4.340 -0.000 0.000 0.254 120 Q C -1.917 174.382 176.000 0.499 0.000 0.938 120 Q CA -0.520 55.529 55.803 0.411 0.000 0.789 120 Q CB 1.533 30.377 28.738 0.175 0.000 1.313 120 Q HN 0.837 nan 8.270 nan 0.000 0.438 121 W N 1.780 123.110 121.300 0.050 0.000 3.624 121 W HA 0.832 5.492 4.660 -0.000 0.000 0.359 121 W C -1.403 175.207 176.519 0.152 0.000 1.122 121 W CA -1.160 56.212 57.345 0.046 0.000 1.009 121 W CB 1.364 30.796 29.460 -0.047 0.000 1.586 121 W HN 0.384 nan 8.180 nan 0.000 0.610 122 M N 2.590 122.298 119.600 0.180 0.000 2.433 122 M HA 0.204 4.684 4.480 -0.000 0.000 0.290 122 M C -1.528 174.903 176.300 0.218 0.000 1.173 122 M CA -0.618 54.738 55.300 0.093 0.000 0.905 122 M CB 2.031 34.680 32.600 0.080 0.000 1.692 122 M HN 0.644 nan 8.290 nan 0.000 0.462 123 D N 1.645 122.174 120.400 0.214 0.000 2.494 123 D HA 0.266 4.906 4.640 -0.000 0.000 0.259 123 D C 0.392 176.818 176.300 0.210 0.000 1.109 123 D CA -0.354 53.797 54.000 0.253 0.000 1.040 123 D CB 0.398 41.356 40.800 0.263 0.000 1.175 123 D HN 0.606 nan 8.370 nan 0.000 0.584 124 E N -0.269 120.073 120.200 0.237 0.000 2.301 124 E HA -0.205 4.145 4.350 -0.000 0.000 0.202 124 E C 0.770 177.447 176.600 0.128 0.000 1.017 124 E CA 1.411 57.953 56.400 0.238 0.000 0.831 124 E CB -0.334 29.504 29.700 0.231 0.000 0.742 124 E HN 0.316 nan 8.360 nan 0.000 0.491 125 K N -0.561 119.901 120.400 0.104 0.000 2.440 125 K HA 0.276 4.596 4.320 -0.000 0.000 0.206 125 K C 0.892 177.501 176.600 0.015 0.000 1.025 125 K CA 0.424 56.740 56.287 0.049 0.000 1.135 125 K CB 0.639 33.171 32.500 0.054 0.000 0.856 125 K HN 0.256 nan 8.250 nan 0.000 0.502 126 G N 2.276 111.089 108.800 0.021 0.000 2.203 126 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.263 126 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.263 126 G C -0.164 174.711 174.900 -0.042 0.000 1.012 126 G CA -0.072 45.019 45.100 -0.015 0.000 0.749 126 G HN 0.305 nan 8.290 nan 0.000 0.512 127 N N 0.927 119.612 118.700 -0.025 0.000 2.470 127 N HA 0.212 4.952 4.740 -0.000 0.000 0.268 127 N C 0.269 175.589 175.510 -0.317 0.000 1.136 127 N CA 0.096 53.035 53.050 -0.184 0.000 0.961 127 N CB 0.716 39.078 38.487 -0.209 0.000 1.067 127 N HN 0.248 nan 8.380 nan 0.000 0.468 128 Q N 2.134 121.691 119.800 -0.404 0.000 2.293 128 Q HA 0.267 4.607 4.340 -0.000 0.000 0.263 128 Q C -0.571 175.014 176.000 -0.691 0.000 1.002 128 Q CA 0.246 55.814 55.803 -0.391 0.000 0.910 128 Q CB 0.295 28.881 28.738 -0.252 0.000 1.185 128 Q HN 0.389 nan 8.270 nan 0.000 0.401 129 F N 0.921 120.494 119.950 -0.629 0.000 2.523 129 F HA 0.358 4.885 4.527 -0.000 0.000 0.329 129 F C 0.525 176.033 175.800 -0.487 0.000 1.061 129 F CA -0.756 56.763 58.000 -0.802 0.000 0.967 129 F CB 1.730 39.597 39.000 -1.890 0.000 1.218 129 F HN 0.305 nan 8.300 nan 0.000 0.480 130 D N 1.782 122.154 120.400 -0.047 0.000 2.634 130 D HA 0.129 4.769 4.640 -0.000 0.000 0.236 130 D C -1.185 175.216 176.300 0.168 0.000 1.323 130 D CA -0.135 53.926 54.000 0.102 0.000 0.884 130 D CB 0.508 41.324 40.800 0.028 0.000 1.496 130 D HN 0.423 nan 8.370 nan 0.000 0.525 131 E N 0.249 120.636 120.200 0.311 0.000 2.355 131 E HA 0.494 4.844 4.350 -0.000 0.000 0.261 131 E C -0.110 176.609 176.600 0.199 0.000 0.943 131 E CA -0.682 55.870 56.400 0.254 0.000 0.806 131 E CB 1.289 31.185 29.700 0.327 0.000 1.286 131 E HN 0.315 nan 8.360 nan 0.000 0.424 132 T N -0.916 113.725 114.554 0.145 0.000 2.801 132 T HA 0.557 4.907 4.350 -0.000 0.000 0.306 132 T C 0.338 175.100 174.700 0.102 0.000 1.020 132 T CA -0.866 61.297 62.100 0.106 0.000 0.948 132 T CB -0.180 68.735 68.868 0.079 0.000 0.962 132 T HN 0.227 nan 8.240 nan 0.000 0.465 133 I N 3.099 123.727 120.570 0.097 0.000 2.428 133 I HA 0.609 4.779 4.170 -0.000 0.000 0.296 133 I C -0.214 175.937 176.117 0.057 0.000 0.985 133 I CA -0.932 60.425 61.300 0.094 0.000 1.260 133 I CB 0.868 38.959 38.000 0.151 0.000 1.389 133 I HN 0.769 nan 8.210 nan 0.000 0.484 134 D N 2.667 123.091 120.400 0.039 0.000 2.581 134 D HA 0.681 5.321 4.640 -0.000 0.000 0.232 134 D C 0.117 176.425 176.300 0.014 0.000 1.143 134 D CA -0.176 53.840 54.000 0.026 0.000 0.881 134 D CB 1.982 42.804 40.800 0.038 0.000 1.500 134 D HN 0.917 nan 8.370 nan 0.000 0.458 135 G N -0.061 108.755 108.800 0.026 0.000 2.681 135 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 135 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 135 G C 0.378 175.278 174.900 -0.000 0.000 1.353 135 G CA 0.062 45.197 45.100 0.058 0.000 0.872 135 G HN 0.614 nan 8.290 nan 0.000 0.557 136 Y N 1.229 121.467 120.300 -0.104 0.000 2.132 136 Y HA -0.207 4.343 4.550 -0.000 0.000 0.280 136 Y C 2.983 178.663 175.900 -0.367 0.000 1.193 136 Y CA 3.015 60.952 58.100 -0.273 0.000 1.157 136 Y CB -0.167 38.172 38.460 -0.201 0.000 0.966 136 Y HN 0.566 nan 8.280 nan 0.000 0.511 137 K N -0.306 119.902 120.400 -0.321 0.000 2.044 137 K HA -0.276 4.044 4.320 -0.000 0.000 0.210 137 K C 2.307 178.443 176.600 -0.773 0.000 1.049 137 K CA 1.326 57.244 56.287 -0.615 0.000 0.927 137 K CB -0.608 31.659 32.500 -0.389 0.000 0.713 137 K HN 0.434 nan 8.250 nan 0.000 0.443 138 A N 1.959 124.554 122.820 -0.376 0.000 1.859 138 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 138 A C 2.041 179.450 177.584 -0.291 0.000 1.198 138 A CA 1.770 53.685 52.037 -0.204 0.000 0.629 138 A CB -0.644 18.299 19.000 -0.094 0.000 0.830 138 A HN 0.184 nan 8.150 nan 0.000 0.446 139 I N 0.201 120.529 120.570 -0.403 0.000 2.145 139 I HA -0.233 3.937 4.170 -0.000 0.000 0.244 139 I C 2.519 178.329 176.117 -0.512 0.000 1.075 139 I CA 1.502 62.519 61.300 -0.472 0.000 1.332 139 I CB -1.753 35.798 38.000 -0.749 0.000 1.033 139 I HN 0.170 nan 8.210 nan 0.000 0.410 140 V N 0.024 119.487 119.914 -0.752 0.000 2.343 140 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 140 V C 2.378 178.287 176.094 -0.308 0.000 1.051 140 V CA 1.597 63.505 62.300 -0.654 0.000 1.036 140 V CB -0.976 30.347 31.823 -0.833 0.000 0.654 140 V HN 0.295 nan 8.190 nan 0.000 0.451 141 Y N 0.471 120.596 120.300 -0.292 0.000 2.070 141 Y HA -0.273 4.277 4.550 -0.000 0.000 0.279 141 Y C 2.966 178.769 175.900 -0.161 0.000 1.134 141 Y CA 1.502 59.462 58.100 -0.233 0.000 1.113 141 Y CB -0.366 37.932 38.460 -0.271 0.000 0.981 141 Y HN 0.198 nan 8.280 nan 0.000 0.487 142 Q N -0.559 119.250 119.800 0.015 0.000 2.096 142 Q HA -0.341 3.999 4.340 -0.000 0.000 0.208 142 Q C 1.964 177.940 176.000 -0.041 0.000 0.993 142 Q CA 2.159 57.943 55.803 -0.032 0.000 0.862 142 Q CB -0.545 28.155 28.738 -0.063 0.000 0.915 142 Q HN 0.628 nan 8.270 nan 0.000 0.416 143 H N 0.676 119.654 119.070 -0.155 0.000 2.253 143 H HA -0.158 4.398 4.556 -0.000 0.000 0.296 143 H C 1.845 177.122 175.328 -0.085 0.000 1.074 143 H CA 1.935 57.887 56.048 -0.160 0.000 1.263 143 H CB 0.126 29.757 29.762 -0.219 0.000 1.363 143 H HN 0.080 nan 8.280 nan 0.000 0.489 144 E N -0.637 119.678 120.200 0.191 0.000 2.267 144 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 144 E C 2.118 178.783 176.600 0.109 0.000 0.998 144 E CA 1.012 57.548 56.400 0.225 0.000 0.830 144 E CB -0.273 29.512 29.700 0.142 0.000 0.751 144 E HN 0.513 nan 8.360 nan 0.000 0.491 145 C N 0.324 119.634 119.300 0.016 0.000 2.485 145 C HA 0.023 4.483 4.460 -0.000 0.000 0.277 145 C C 1.856 176.825 174.990 -0.034 0.000 1.376 145 C CA -0.152 58.861 59.018 -0.008 0.000 1.759 145 C CB -0.483 27.239 27.740 -0.030 0.000 1.970 145 C HN 0.390 nan 8.230 nan 0.000 0.509 146 D N 0.566 120.899 120.400 -0.111 0.000 2.149 146 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 146 D C 1.875 178.093 176.300 -0.137 0.000 0.990 146 D CA 1.266 55.168 54.000 -0.164 0.000 0.839 146 D CB -0.544 40.089 40.800 -0.279 0.000 0.948 146 D HN 0.576 nan 8.370 nan 0.000 0.460 147 H N 0.150 119.150 119.070 -0.116 0.000 2.387 147 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 147 H C 1.922 177.216 175.328 -0.058 0.000 1.099 147 H CA 0.672 56.669 56.048 -0.086 0.000 1.315 147 H CB -0.158 29.561 29.762 -0.070 0.000 1.380 147 H HN 0.221 nan 8.280 nan 0.000 0.513 148 L N 0.669 121.939 121.223 0.078 0.000 2.650 148 L HA -0.042 4.298 4.340 -0.000 0.000 0.235 148 L C 1.006 177.883 176.870 0.011 0.000 1.149 148 L CA 0.587 55.449 54.840 0.036 0.000 0.887 148 L CB 0.053 42.127 42.059 0.025 0.000 1.021 148 L HN 0.205 nan 8.230 nan 0.000 0.441 149 Q N -0.468 119.330 119.800 -0.004 0.000 2.064 149 Q HA 0.188 4.528 4.340 -0.000 0.000 0.213 149 Q C 0.845 176.828 176.000 -0.029 0.000 0.779 149 Q CA 0.411 56.202 55.803 -0.020 0.000 1.032 149 Q CB 1.671 30.389 28.738 -0.034 0.000 1.203 149 Q HN 0.413 nan 8.270 nan 0.000 0.457 150 G N 2.144 110.932 108.800 -0.019 0.000 2.225 150 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.264 150 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.264 150 G C -0.038 174.821 174.900 -0.068 0.000 1.060 150 G CA 0.089 45.174 45.100 -0.025 0.000 0.833 150 G HN 0.338 nan 8.290 nan 0.000 0.498 151 I N 0.551 121.051 120.570 -0.117 0.000 2.382 151 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 151 I C 0.557 176.497 176.117 -0.296 0.000 1.002 151 I CA -0.841 60.353 61.300 -0.176 0.000 1.135 151 I CB 1.343 39.245 38.000 -0.164 0.000 1.288 151 I HN -0.060 nan 8.210 nan 0.000 0.448 152 L N 5.531 126.597 121.223 -0.261 0.000 2.343 152 L HA 0.262 4.602 4.340 -0.000 0.000 0.275 152 L C 1.061 177.761 176.870 -0.284 0.000 1.056 152 L CA -0.800 53.852 54.840 -0.314 0.000 0.804 152 L CB 1.135 43.048 42.059 -0.244 0.000 1.203 152 L HN 0.635 nan 8.230 nan 0.000 0.440 153 Y N 1.703 121.819 120.300 -0.307 0.000 2.348 153 Y HA -0.199 4.351 4.550 -0.000 0.000 0.285 153 Y C 1.756 177.530 175.900 -0.211 0.000 1.173 153 Y CA 1.316 59.285 58.100 -0.219 0.000 1.263 153 Y CB -1.131 37.282 38.460 -0.079 0.000 0.974 153 Y HN 0.374 nan 8.280 nan 0.000 0.547 154 V N -1.604 117.915 119.914 -0.658 0.000 2.720 154 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 154 V C 1.662 177.533 176.094 -0.372 0.000 1.082 154 V CA 1.896 63.811 62.300 -0.642 0.000 1.101 154 V CB -0.584 30.831 31.823 -0.680 0.000 0.693 154 V HN 0.348 nan 8.190 nan 0.000 0.479 155 D N 1.031 121.269 120.400 -0.269 0.000 2.183 155 D HA -0.065 4.575 4.640 -0.000 0.000 0.203 155 D C 2.204 178.415 176.300 -0.148 0.000 0.969 155 D CA 1.211 55.099 54.000 -0.187 0.000 0.842 155 D CB -0.180 40.525 40.800 -0.158 0.000 0.957 155 D HN 0.490 nan 8.370 nan 0.000 0.484 156 R N 0.219 120.637 120.500 -0.135 0.000 2.334 156 R HA 0.214 4.554 4.340 -0.000 0.000 0.220 156 R C 0.468 176.710 176.300 -0.096 0.000 0.917 156 R CA -0.257 55.782 56.100 -0.102 0.000 1.073 156 R CB 0.286 30.532 30.300 -0.090 0.000 1.056 156 R HN 0.130 nan 8.270 nan 0.000 0.506 157 L N 2.127 123.274 121.223 -0.127 0.000 2.653 157 L HA -0.155 4.185 4.340 -0.000 0.000 0.288 157 L C 1.896 178.725 176.870 -0.068 0.000 1.243 157 L CA 0.510 55.280 54.840 -0.117 0.000 0.906 157 L CB 0.315 42.245 42.059 -0.215 0.000 1.154 157 L HN 0.157 nan 8.230 nan 0.000 0.498 158 K N 1.985 122.366 120.400 -0.032 0.000 2.026 158 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 158 K C 0.120 176.732 176.600 0.019 0.000 1.048 158 K CA 1.609 57.903 56.287 0.012 0.000 0.929 158 K CB 0.237 32.807 32.500 0.116 0.000 0.713 158 K HN 0.737 nan 8.250 nan 0.000 0.439 159 D N -1.876 118.541 120.400 0.028 0.000 2.871 159 D HA 0.049 4.689 4.640 -0.000 0.000 0.209 159 D C 0.295 176.641 176.300 0.076 0.000 1.292 159 D CA -0.250 53.774 54.000 0.039 0.000 0.869 159 D CB 1.647 42.473 40.800 0.043 0.000 1.663 159 D HN 0.107 nan 8.370 nan 0.000 0.557 160 T N 1.280 115.881 114.554 0.079 0.000 2.760 160 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 160 T C 1.545 176.387 174.700 0.235 0.000 1.047 160 T CA 1.164 63.364 62.100 0.166 0.000 1.139 160 T CB -0.183 68.766 68.868 0.134 0.000 0.855 160 T HN 0.435 nan 8.240 nan 0.000 0.471 161 K N 0.880 121.374 120.400 0.156 0.000 2.063 161 K HA 0.039 4.359 4.320 -0.000 0.000 0.208 161 K C 0.681 177.407 176.600 0.209 0.000 1.048 161 K CA 0.775 57.153 56.287 0.151 0.000 0.928 161 K CB -0.387 32.173 32.500 0.100 0.000 0.713 161 K HN 0.408 nan 8.250 nan 0.000 0.442 162 L N 1.854 123.207 121.223 0.218 0.000 2.328 162 L HA 0.288 4.628 4.340 -0.000 0.000 0.280 162 L C -0.848 176.293 176.870 0.452 0.000 1.111 162 L CA -0.632 54.386 54.840 0.296 0.000 0.909 162 L CB -0.227 41.849 42.059 0.027 0.000 1.277 162 L HN 0.053 nan 8.230 nan 0.000 0.433 163 F N 2.402 122.572 119.950 0.367 0.000 2.602 163 F HA 0.514 5.041 4.527 -0.000 0.000 0.302 163 F C -0.553 175.378 175.800 0.218 0.000 0.967 163 F CA -0.323 57.869 58.000 0.320 0.000 1.016 163 F CB -0.045 39.056 39.000 0.168 0.000 1.291 163 F HN 0.434 nan 8.300 nan 0.000 0.558 164 G N 3.019 111.592 108.800 -0.379 0.000 2.348 164 G HA2 0.456 4.416 3.960 -0.000 0.000 0.296 164 G HA3 0.456 4.416 3.960 -0.000 0.000 0.296 164 G C -1.800 172.868 174.900 -0.386 0.000 1.258 164 G CA -0.706 44.059 45.100 -0.559 0.000 0.868 164 G HN 0.560 nan 8.290 nan 0.000 0.488 165 F N 0.987 120.859 119.950 -0.129 0.000 2.410 165 F HA 0.306 4.833 4.527 -0.000 0.000 0.334 165 F C 1.813 177.594 175.800 -0.033 0.000 1.134 165 F CA 0.039 58.009 58.000 -0.050 0.000 1.227 165 F CB 0.756 39.725 39.000 -0.051 0.000 1.194 165 F HN 0.537 nan 8.300 nan 0.000 0.571 166 N N 0.999 119.790 118.700 0.151 0.000 2.022 166 N HA -0.188 4.552 4.740 -0.000 0.000 0.194 166 N C 2.157 177.686 175.510 0.032 0.000 1.057 166 N CA 1.219 54.301 53.050 0.054 0.000 0.849 166 N CB -0.486 38.023 38.487 0.036 0.000 1.044 166 N HN 0.751 nan 8.380 nan 0.000 0.424 167 E N 0.870 121.100 120.200 0.049 0.000 2.170 167 E HA -0.376 3.974 4.350 -0.000 0.000 0.229 167 E C 1.989 178.587 176.600 -0.004 0.000 1.074 167 E CA 2.521 58.928 56.400 0.012 0.000 0.930 167 E CB -2.043 27.661 29.700 0.008 0.000 0.806 167 E HN 0.527 nan 8.360 nan 0.000 0.478 168 T N -0.266 114.300 114.554 0.021 0.000 2.674 168 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 168 T C 2.215 176.896 174.700 -0.032 0.000 1.039 168 T CA 1.722 63.823 62.100 0.002 0.000 1.150 168 T CB -0.438 68.453 68.868 0.038 0.000 0.864 168 T HN 0.433 nan 8.240 nan 0.000 0.427 169 L N 1.353 122.546 121.223 -0.049 0.000 2.021 169 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 169 L C 3.054 179.821 176.870 -0.171 0.000 1.074 169 L CA 2.217 56.971 54.840 -0.144 0.000 0.760 169 L CB -1.502 40.419 42.059 -0.229 0.000 0.889 169 L HN 0.617 nan 8.230 nan 0.000 0.433 170 D N -1.202 119.117 120.400 -0.135 0.000 2.087 170 D HA 0.133 4.773 4.640 -0.000 0.000 0.218 170 D C 0.941 177.186 176.300 -0.091 0.000 0.982 170 D CA 1.495 55.422 54.000 -0.123 0.000 0.900 170 D CB -0.196 40.548 40.800 -0.094 0.000 1.072 170 D HN 0.371 nan 8.370 nan 0.000 0.459 171 S N 0.000 115.660 115.700 -0.066 0.000 2.498 171 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 171 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 171 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517