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 1iru_1_1 DATA FIRST_RESID 1 DATA SEQUENCE RFSPYVFNGG TILAIAGEDF AIVASDTRLS EGFSIHTRDS PKCYKLTDKT DATA SEQUENCE VIGcSGFHGD cLTLTKIIEA RLKMYKHSNN KAMTTGAIAA MLSTILYSRR DATA SEQUENCE FFPYYVYNII GGLDEEGKGA VYSFDPVGSY QRDSFKAGGS ASAMLQPLLD DATA SEQUENCE NQVGFKNMQN VEHVPLSLDR AMRLVKDVFI SAAERDVYTG DALRICIVTK DATA SEQUENCE EGIREETVSL RKD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.424 176.300 0.207 0.000 0.893 1 R CA 0.000 56.161 56.100 0.101 0.000 0.921 1 R CB 0.000 30.344 30.300 0.073 0.000 0.687 2 F N 2.054 122.001 119.950 -0.005 0.000 2.871 2 F HA 0.499 5.026 4.527 -0.000 0.000 0.322 2 F C -1.858 173.932 175.800 -0.016 0.000 1.029 2 F CA -0.547 57.450 58.000 -0.006 0.000 1.197 2 F CB 1.766 40.759 39.000 -0.012 0.000 1.478 2 F HN 0.381 nan 8.300 nan 0.000 0.709 3 S N 6.489 121.783 115.700 -0.677 0.000 2.525 3 S HA 0.681 5.151 4.470 0.000 0.000 0.290 3 S C -1.992 171.953 174.600 -1.092 0.000 1.152 3 S CA -1.332 56.475 58.200 -0.655 0.000 1.072 3 S CB 1.416 64.458 63.200 -0.264 0.000 1.027 3 S HN 0.560 nan 8.310 nan 0.000 0.500 4 P HA 0.219 nan 4.420 nan 0.000 0.261 4 P C -0.986 175.828 177.300 -0.810 0.000 1.352 4 P CA 0.033 62.672 63.100 -0.768 0.000 0.891 4 P CB -0.135 31.294 31.700 -0.452 0.000 1.383 5 Y N -0.304 119.677 120.300 -0.532 0.000 2.562 5 Y HA 0.674 5.224 4.550 -0.000 0.000 0.343 5 Y C 0.607 176.229 175.900 -0.463 0.000 1.025 5 Y CA -1.201 56.456 58.100 -0.737 0.000 1.082 5 Y CB 1.970 40.208 38.460 -0.370 0.000 1.264 5 Y HN -0.263 nan 8.280 nan 0.000 0.478 6 V N 1.049 120.863 119.914 -0.166 0.000 3.120 6 V HA 0.590 4.710 4.120 0.000 0.000 0.303 6 V C -2.280 174.086 176.094 0.452 0.000 1.238 6 V CA -1.167 61.257 62.300 0.206 0.000 1.008 6 V CB 2.148 34.141 31.823 0.283 0.000 1.064 6 V HN 0.566 nan 8.190 nan 0.000 0.434 7 F N 4.203 124.296 119.950 0.239 0.000 2.361 7 F HA 0.559 5.086 4.527 -0.000 0.000 0.364 7 F C 0.818 176.654 175.800 0.059 0.000 1.117 7 F CA -1.087 57.009 58.000 0.160 0.000 1.071 7 F CB 1.570 40.631 39.000 0.100 0.000 1.188 7 F HN 0.525 nan 8.300 nan 0.000 0.464 8 N N 4.094 122.462 118.700 -0.553 0.000 2.236 8 N HA 0.210 4.950 4.740 0.000 0.000 0.196 8 N C 1.003 176.038 175.510 -0.792 0.000 1.114 8 N CA 0.720 53.495 53.050 -0.459 0.000 0.859 8 N CB 0.478 38.864 38.487 -0.168 0.000 0.982 8 N HN 0.920 nan 8.380 nan 0.000 0.493 9 G N 0.785 108.537 108.800 -1.747 0.000 2.598 9 G HA2 0.070 4.030 3.960 0.000 0.000 0.244 9 G HA3 0.070 4.030 3.960 0.000 0.000 0.244 9 G C 0.070 174.676 174.900 -0.491 0.000 1.302 9 G CA 0.022 44.329 45.100 -1.322 0.000 0.903 9 G HN 0.852 nan 8.290 nan 0.000 0.575 10 G N -2.800 105.883 108.800 -0.194 0.000 2.862 10 G HA2 0.485 4.445 3.960 0.000 0.000 0.686 10 G HA3 0.485 4.445 3.960 0.000 0.000 0.686 10 G C -0.230 174.661 174.900 -0.015 0.000 1.134 10 G CA 0.527 45.598 45.100 -0.049 0.000 0.791 10 G HN 2.116 nan 8.290 nan 0.000 0.592 11 T N 1.615 116.196 114.554 0.045 0.000 2.942 11 T HA 0.816 5.166 4.350 0.000 0.000 0.289 11 T C 0.353 175.161 174.700 0.180 0.000 1.044 11 T CA -0.534 61.590 62.100 0.040 0.000 1.023 11 T CB 1.875 70.677 68.868 -0.111 0.000 1.123 11 T HN 0.725 nan 8.240 nan 0.000 0.512 12 I N 1.751 122.429 120.570 0.180 0.000 2.607 12 I HA 0.515 4.685 4.170 0.000 0.000 0.290 12 I C -1.572 174.697 176.117 0.252 0.000 1.129 12 I CA -0.945 60.502 61.300 0.245 0.000 1.042 12 I CB 2.183 40.281 38.000 0.164 0.000 1.242 12 I HN 0.343 nan 8.210 nan 0.000 0.421 13 L N 6.349 127.757 121.223 0.308 0.000 2.371 13 L HA 1.001 5.341 4.340 0.000 0.000 0.262 13 L C -1.272 175.705 176.870 0.178 0.000 1.006 13 L CA -0.233 54.769 54.840 0.270 0.000 0.818 13 L CB 2.037 44.362 42.059 0.443 0.000 1.354 13 L HN 0.696 nan 8.230 nan 0.000 0.415 14 A N 3.983 126.900 122.820 0.162 0.000 2.566 14 A HA 0.835 5.155 4.320 0.000 0.000 0.297 14 A C -1.812 175.851 177.584 0.131 0.000 1.059 14 A CA -0.312 51.799 52.037 0.123 0.000 0.691 14 A CB 1.125 20.188 19.000 0.104 0.000 1.282 14 A HN 0.529 nan 8.150 nan 0.000 0.401 15 I N 0.675 121.304 120.570 0.099 0.000 2.730 15 I HA 0.738 4.908 4.170 0.000 0.000 0.298 15 I C 0.281 176.358 176.117 -0.066 0.000 1.089 15 I CA -0.409 60.942 61.300 0.085 0.000 1.041 15 I CB 2.300 40.367 38.000 0.112 0.000 1.235 15 I HN 0.885 nan 8.210 nan 0.000 0.423 16 A N 3.009 125.743 122.820 -0.143 0.000 2.330 16 A HA 0.903 5.223 4.320 0.000 0.000 0.313 16 A C -0.120 177.183 177.584 -0.468 0.000 1.124 16 A CA -0.354 51.487 52.037 -0.328 0.000 0.774 16 A CB 0.892 19.763 19.000 -0.215 0.000 1.198 16 A HN 0.855 nan 8.150 nan 0.000 0.465 17 G N -0.006 108.195 108.800 -0.998 0.000 2.667 17 G HA2 0.499 4.459 3.960 0.000 0.000 0.310 17 G HA3 0.499 4.459 3.960 0.000 0.000 0.310 17 G C 0.321 175.002 174.900 -0.365 0.000 1.259 17 G CA -0.377 44.254 45.100 -0.782 0.000 1.019 17 G HN 0.573 nan 8.290 nan 0.000 0.496 18 E N 0.493 120.660 120.200 -0.055 0.000 2.086 18 E HA -0.192 4.158 4.350 0.000 0.000 0.205 18 E C 1.091 177.700 176.600 0.015 0.000 1.027 18 E CA 1.961 58.369 56.400 0.013 0.000 0.830 18 E CB 0.016 29.768 29.700 0.086 0.000 0.751 18 E HN 0.674 nan 8.360 nan 0.000 0.456 19 D N -1.262 119.210 120.400 0.120 0.000 2.623 19 D HA 0.147 4.787 4.640 0.000 0.000 0.252 19 D C -0.044 176.395 176.300 0.231 0.000 1.294 19 D CA -0.526 53.557 54.000 0.138 0.000 0.824 19 D CB -0.806 40.081 40.800 0.145 0.000 1.070 19 D HN 0.129 nan 8.370 nan 0.000 0.487 20 F N -1.604 118.355 119.950 0.015 0.000 2.719 20 F HA 0.804 5.331 4.527 -0.000 0.000 0.309 20 F C -2.171 173.639 175.800 0.017 0.000 1.138 20 F CA -1.500 56.508 58.000 0.013 0.000 0.943 20 F CB 1.096 40.101 39.000 0.009 0.000 1.304 20 F HN 0.006 nan 8.300 nan 0.000 0.445 21 A N 2.842 125.666 122.820 0.006 0.000 2.393 21 A HA 0.860 5.180 4.320 0.000 0.000 0.306 21 A C -1.531 176.127 177.584 0.124 0.000 1.050 21 A CA -0.783 51.221 52.037 -0.054 0.000 0.724 21 A CB 1.297 20.278 19.000 -0.031 0.000 1.248 21 A HN 0.815 nan 8.150 nan 0.000 0.424 22 I N 1.816 122.457 120.570 0.119 0.000 2.474 22 I HA 0.529 4.699 4.170 0.000 0.000 0.294 22 I C -0.997 175.167 176.117 0.078 0.000 1.005 22 I CA -0.995 60.383 61.300 0.129 0.000 1.113 22 I CB 2.221 40.323 38.000 0.169 0.000 1.289 22 I HN 0.315 nan 8.210 nan 0.000 0.436 23 V N 5.141 125.086 119.914 0.051 0.000 2.482 23 V HA 0.718 4.838 4.120 0.000 0.000 0.295 23 V C -0.187 175.906 176.094 -0.002 0.000 1.026 23 V CA -0.390 61.938 62.300 0.046 0.000 0.856 23 V CB 1.502 33.358 31.823 0.055 0.000 1.001 23 V HN 0.844 nan 8.190 nan 0.000 0.424 24 A N 3.958 126.763 122.820 -0.026 0.000 2.413 24 A HA 1.054 5.374 4.320 0.000 0.000 0.307 24 A C -0.265 177.267 177.584 -0.087 0.000 1.087 24 A CA -0.309 51.621 52.037 -0.180 0.000 0.750 24 A CB 2.146 20.877 19.000 -0.448 0.000 1.296 24 A HN 1.306 nan 8.150 nan 0.000 0.423 25 S N 0.348 115.964 115.700 -0.140 0.000 2.537 25 S HA 0.579 5.049 4.470 0.000 0.000 0.271 25 S C -0.835 173.862 174.600 0.161 0.000 1.148 25 S CA -0.364 57.937 58.200 0.168 0.000 0.868 25 S CB 0.861 64.140 63.200 0.131 0.000 1.115 25 S HN 1.021 nan 8.310 nan 0.000 0.461 26 D N 0.623 121.276 120.400 0.422 0.000 2.356 26 D HA 0.401 5.041 4.640 0.000 0.000 0.258 26 D C 1.104 177.480 176.300 0.127 0.000 1.279 26 D CA 0.224 54.390 54.000 0.277 0.000 1.016 26 D CB 0.024 40.986 40.800 0.269 0.000 1.107 26 D HN 0.762 nan 8.370 nan 0.000 0.544 27 T N -4.899 109.707 114.554 0.086 0.000 3.170 27 T HA 0.149 4.499 4.350 0.000 0.000 0.288 27 T C 0.401 175.119 174.700 0.029 0.000 0.992 27 T CA -0.704 61.423 62.100 0.046 0.000 0.909 27 T CB -0.247 68.640 68.868 0.031 0.000 1.133 27 T HN 0.456 nan 8.240 nan 0.000 0.530 28 R N 1.147 121.671 120.500 0.040 0.000 2.308 28 R HA 0.603 4.943 4.340 0.000 0.000 0.305 28 R C -1.300 174.997 176.300 -0.004 0.000 1.053 28 R CA -0.795 55.322 56.100 0.028 0.000 0.957 28 R CB 0.570 30.902 30.300 0.054 0.000 1.022 28 R HN 0.277 nan 8.270 nan 0.000 0.461 29 L N 4.290 125.501 121.223 -0.019 0.000 2.316 29 L HA 0.410 4.750 4.340 0.000 0.000 0.280 29 L C -1.137 175.760 176.870 0.044 0.000 1.006 29 L CA 0.104 54.909 54.840 -0.058 0.000 0.836 29 L CB 1.660 43.624 42.059 -0.158 0.000 1.221 29 L HN 0.844 nan 8.230 nan 0.000 0.418 30 S N 2.920 118.651 115.700 0.052 0.000 2.745 30 S HA 0.846 5.316 4.470 0.000 0.000 0.306 30 S C -0.878 173.809 174.600 0.144 0.000 1.137 30 S CA -0.847 57.412 58.200 0.098 0.000 0.900 30 S CB 2.120 65.403 63.200 0.139 0.000 1.176 30 S HN 0.627 nan 8.310 nan 0.000 0.520 31 E N -0.800 119.462 120.200 0.103 0.000 2.506 31 E HA 0.460 4.810 4.350 0.000 0.000 0.308 31 E C 0.216 176.878 176.600 0.103 0.000 0.931 31 E CA 0.132 56.621 56.400 0.149 0.000 0.800 31 E CB 0.744 30.593 29.700 0.248 0.000 1.292 31 E HN 1.295 nan 8.360 nan 0.000 0.401 32 G N 3.546 112.416 108.800 0.117 0.000 2.536 32 G HA2 -0.339 3.621 3.960 0.000 0.000 0.277 32 G HA3 -0.339 3.621 3.960 0.000 0.000 0.277 32 G C 0.008 174.830 174.900 -0.130 0.000 1.155 32 G CA 0.425 45.564 45.100 0.065 0.000 0.960 32 G HN 0.495 nan 8.290 nan 0.000 0.544 33 F N 2.808 122.795 119.950 0.062 0.000 2.735 33 F HA 0.582 5.109 4.527 0.000 0.000 0.304 33 F C 1.054 176.850 175.800 -0.008 0.000 1.119 33 F CA 0.392 58.404 58.000 0.019 0.000 1.280 33 F CB 1.089 40.092 39.000 0.004 0.000 0.994 33 F HN 0.374 nan 8.300 nan 0.000 0.520 34 S N 0.186 115.947 115.700 0.101 0.000 2.726 34 S HA 0.695 5.165 4.470 0.000 0.000 0.308 34 S C -0.472 174.104 174.600 -0.041 0.000 1.115 34 S CA -0.610 57.597 58.200 0.012 0.000 0.965 34 S CB 2.136 65.308 63.200 -0.047 0.000 1.145 34 S HN -0.032 nan 8.310 nan 0.000 0.532 35 I N 1.599 122.129 120.570 -0.068 0.000 2.418 35 I HA 0.310 4.480 4.170 0.000 0.000 0.287 35 I C 0.713 176.776 176.117 -0.090 0.000 1.008 35 I CA -0.593 60.679 61.300 -0.047 0.000 1.104 35 I CB 1.395 39.394 38.000 -0.002 0.000 1.264 35 I HN 0.719 nan 8.210 nan 0.000 0.438 36 H N 3.092 122.164 119.070 0.004 0.000 2.343 36 H HA 0.050 4.606 4.556 -0.000 0.000 0.303 36 H C 0.761 176.079 175.328 -0.018 0.000 1.068 36 H CA 1.144 57.186 56.048 -0.009 0.000 1.359 36 H CB 0.730 30.468 29.762 -0.038 0.000 1.402 36 H HN 0.568 nan 8.280 nan 0.000 0.515 37 T N -1.118 113.493 114.554 0.095 0.000 2.885 37 T HA 0.313 4.663 4.350 0.000 0.000 0.322 37 T C 0.367 175.080 174.700 0.022 0.000 1.387 37 T CA -0.706 61.419 62.100 0.042 0.000 1.041 37 T CB 1.662 70.542 68.868 0.019 0.000 1.287 37 T HN 0.122 nan 8.240 nan 0.000 0.491 38 R N 0.950 121.461 120.500 0.019 0.000 2.280 38 R HA 0.160 4.500 4.340 0.000 0.000 0.195 38 R C -0.283 176.026 176.300 0.015 0.000 0.935 38 R CA 0.232 56.343 56.100 0.019 0.000 1.033 38 R CB 0.198 30.510 30.300 0.019 0.000 0.964 38 R HN 0.527 nan 8.270 nan 0.000 0.489 39 D N 0.676 121.082 120.400 0.010 0.000 2.514 39 D HA 0.069 4.709 4.640 0.000 0.000 0.267 39 D C -1.166 175.135 176.300 0.002 0.000 1.165 39 D CA -0.088 53.917 54.000 0.009 0.000 0.958 39 D CB 0.638 41.444 40.800 0.010 0.000 0.992 39 D HN -0.155 nan 8.370 nan 0.000 0.506 40 S N 3.550 119.248 115.700 -0.003 0.000 2.293 40 S HA 0.352 4.822 4.470 0.000 0.000 0.154 40 S C -2.818 171.788 174.600 0.010 0.000 1.602 40 S CA -1.140 57.051 58.200 -0.014 0.000 1.260 40 S CB 0.590 63.737 63.200 -0.088 0.000 1.270 40 S HN 0.208 nan 8.310 nan 0.000 0.416 41 P HA 0.266 nan 4.420 nan 0.000 0.271 41 P C -0.179 177.159 177.300 0.063 0.000 1.218 41 P CA -0.356 62.770 63.100 0.043 0.000 0.780 41 P CB 0.707 32.428 31.700 0.036 0.000 0.901 42 K N 0.471 120.910 120.400 0.064 0.000 2.410 42 K HA 0.170 4.490 4.320 0.000 0.000 0.200 42 K C 0.106 176.751 176.600 0.076 0.000 1.023 42 K CA 0.027 56.354 56.287 0.067 0.000 1.149 42 K CB -0.667 31.870 32.500 0.063 0.000 0.859 42 K HN 0.415 nan 8.250 nan 0.000 0.514 43 C N 1.170 120.520 119.300 0.084 0.000 2.330 43 C HA 0.502 4.962 4.460 0.000 0.000 0.344 43 C C -0.236 174.848 174.990 0.156 0.000 1.273 43 C CA -0.854 58.219 59.018 0.090 0.000 1.879 43 C CB -0.723 27.044 27.740 0.045 0.000 2.376 43 C HN 0.408 nan 8.230 nan 0.000 0.534 44 Y N 0.671 120.957 120.300 -0.023 0.000 2.470 44 Y HA 0.539 5.089 4.550 0.000 0.000 0.341 44 Y C 0.078 175.958 175.900 -0.034 0.000 1.021 44 Y CA -0.432 57.648 58.100 -0.034 0.000 1.025 44 Y CB 0.971 39.400 38.460 -0.053 0.000 1.266 44 Y HN 0.675 nan 8.280 nan 0.000 0.448 45 K N 5.255 125.423 120.400 -0.386 0.000 2.312 45 K HA 0.465 4.785 4.320 0.000 0.000 0.287 45 K C -0.320 176.180 176.600 -0.168 0.000 1.062 45 K CA -0.137 56.004 56.287 -0.243 0.000 0.934 45 K CB 0.088 32.424 32.500 -0.273 0.000 1.027 45 K HN 0.893 nan 8.250 nan 0.000 0.478 46 L N 1.040 122.235 121.223 -0.047 0.000 2.269 46 L HA 0.117 4.457 4.340 0.000 0.000 0.200 46 L C 1.560 178.401 176.870 -0.047 0.000 1.069 46 L CA 1.145 55.976 54.840 -0.015 0.000 0.804 46 L CB 0.314 42.365 42.059 -0.014 0.000 0.987 46 L HN 0.939 nan 8.230 nan 0.000 0.468 47 T N -5.934 108.589 114.554 -0.052 0.000 2.626 47 T HA 0.221 4.571 4.350 0.000 0.000 0.279 47 T C 0.144 174.817 174.700 -0.044 0.000 0.983 47 T CA -0.628 61.442 62.100 -0.050 0.000 1.059 47 T CB 1.231 70.069 68.868 -0.050 0.000 1.396 47 T HN -0.149 nan 8.240 nan 0.000 0.519 48 D N 0.592 120.972 120.400 -0.033 0.000 2.363 48 D HA 0.073 4.713 4.640 0.000 0.000 0.220 48 D C 0.965 177.256 176.300 -0.014 0.000 0.994 48 D CA 0.748 54.733 54.000 -0.025 0.000 0.890 48 D CB 0.142 40.931 40.800 -0.018 0.000 0.906 48 D HN 0.735 nan 8.370 nan 0.000 0.530 49 K N -0.959 119.434 120.400 -0.011 0.000 2.788 49 K HA 0.218 4.538 4.320 0.000 0.000 0.190 49 K C -0.542 176.063 176.600 0.008 0.000 1.143 49 K CA -0.422 55.867 56.287 0.003 0.000 1.099 49 K CB 0.545 33.050 32.500 0.009 0.000 0.767 49 K HN -0.279 nan 8.250 nan 0.000 0.466 50 T N 0.876 115.428 114.554 -0.003 0.000 3.143 50 T HA 0.319 4.669 4.350 0.000 0.000 0.312 50 T C -1.109 173.592 174.700 0.002 0.000 0.986 50 T CA -0.573 61.530 62.100 0.006 0.000 1.024 50 T CB 2.021 70.880 68.868 -0.015 0.000 1.030 50 T HN 0.003 nan 8.240 nan 0.000 0.448 51 V N 4.145 124.074 119.914 0.025 0.000 2.680 51 V HA 0.667 4.787 4.120 0.000 0.000 0.309 51 V C -0.425 175.702 176.094 0.054 0.000 1.052 51 V CA -0.912 61.405 62.300 0.028 0.000 0.908 51 V CB 2.218 34.056 31.823 0.024 0.000 1.001 51 V HN 0.866 nan 8.190 nan 0.000 0.431 52 I N 2.005 122.611 120.570 0.061 0.000 2.608 52 I HA 0.849 5.019 4.170 0.000 0.000 0.295 52 I C 0.095 176.252 176.117 0.066 0.000 1.049 52 I CA -0.338 60.996 61.300 0.057 0.000 1.063 52 I CB 2.111 40.113 38.000 0.003 0.000 1.248 52 I HN 0.764 nan 8.210 nan 0.000 0.424 53 G N 5.299 114.139 108.800 0.067 0.000 2.530 53 G HA2 0.562 4.522 3.960 0.000 0.000 0.316 53 G HA3 0.562 4.522 3.960 0.000 0.000 0.316 53 G C -1.881 173.046 174.900 0.046 0.000 1.298 53 G CA -0.371 44.769 45.100 0.067 0.000 0.948 53 G HN 0.674 nan 8.290 nan 0.000 0.486 54 c N 2.554 121.162 118.600 0.014 0.000 2.441 54 c HA 0.905 5.475 4.570 0.000 0.000 0.318 54 c C 0.252 174.344 174.090 0.003 0.000 1.222 54 c CA -0.351 55.968 56.329 -0.017 0.000 1.474 54 c CB 0.423 42.867 42.510 -0.111 0.000 2.125 54 c HN 1.040 nan 8.230 nan 0.000 0.479 55 S N 4.303 120.024 115.700 0.034 0.000 2.599 55 S HA 0.993 5.463 4.470 0.000 0.000 0.287 55 S C 0.061 174.667 174.600 0.009 0.000 1.105 55 S CA 0.334 58.547 58.200 0.022 0.000 0.899 55 S CB 1.659 64.894 63.200 0.058 0.000 1.100 55 S HN 2.432 nan 8.310 nan 0.000 0.482 56 G N 1.235 109.965 108.800 -0.117 0.000 2.145 56 G HA2 0.020 3.980 3.960 0.000 0.000 0.203 56 G HA3 0.020 3.980 3.960 0.000 0.000 0.203 56 G C -1.014 173.720 174.900 -0.277 0.000 1.096 56 G CA -0.236 44.687 45.100 -0.295 0.000 1.282 56 G HN 1.405 nan 8.290 nan 0.000 0.474 57 F N 2.893 122.621 119.950 -0.371 0.000 2.371 57 F HA 0.657 5.184 4.527 0.000 0.000 0.363 57 F C 1.298 177.083 175.800 -0.024 0.000 1.122 57 F CA -0.466 57.490 58.000 -0.073 0.000 1.129 57 F CB 0.543 39.652 39.000 0.182 0.000 1.173 57 F HN 0.623 nan 8.300 nan 0.000 0.489 58 H N 4.067 122.905 119.070 -0.387 0.000 2.456 58 H HA -0.096 4.460 4.556 -0.000 0.000 0.296 58 H C 1.878 176.782 175.328 -0.706 0.000 1.079 58 H CA 1.524 57.301 56.048 -0.450 0.000 1.322 58 H CB 0.168 29.761 29.762 -0.282 0.000 1.388 58 H HN 0.862 nan 8.280 nan 0.000 0.538 59 G N 0.376 108.329 108.800 -1.411 0.000 2.418 59 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 59 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 59 G C 1.360 175.757 174.900 -0.839 0.000 1.158 59 G CA 0.899 45.274 45.100 -1.209 0.000 0.771 59 G HN 0.395 nan 8.290 nan 0.000 0.545 60 D N -0.214 119.659 120.400 -0.878 0.000 2.123 60 D HA -0.041 4.599 4.640 0.000 0.000 0.200 60 D C 2.569 178.667 176.300 -0.338 0.000 0.976 60 D CA 0.495 54.355 54.000 -0.235 0.000 0.831 60 D CB -0.444 40.473 40.800 0.195 0.000 0.974 60 D HN 0.248 nan 8.370 nan 0.000 0.469 61 c N 0.648 118.994 118.600 -0.422 0.000 2.413 61 c HA -0.093 4.477 4.570 0.000 0.000 0.276 61 c C 2.899 176.706 174.090 -0.470 0.000 1.248 61 c CA 0.311 56.393 56.329 -0.413 0.000 1.742 61 c CB -1.053 41.229 42.510 -0.381 0.000 2.017 61 c HN 0.355 nan 8.230 nan 0.000 0.481 62 L N 0.185 121.064 121.223 -0.575 0.000 1.994 62 L HA -0.172 4.168 4.340 0.000 0.000 0.208 62 L C 2.708 179.365 176.870 -0.355 0.000 1.071 62 L CA 2.023 56.571 54.840 -0.486 0.000 0.745 62 L CB -1.268 40.502 42.059 -0.481 0.000 0.892 62 L HN 0.372 nan 8.230 nan 0.000 0.431 63 T N 0.177 114.549 114.554 -0.304 0.000 2.708 63 T HA -0.196 4.154 4.350 0.000 0.000 0.266 63 T C 1.826 176.368 174.700 -0.264 0.000 1.037 63 T CA 1.240 63.213 62.100 -0.211 0.000 1.146 63 T CB -0.326 68.482 68.868 -0.099 0.000 0.865 63 T HN 0.084 nan 8.240 nan 0.000 0.435 64 L N 1.337 122.328 121.223 -0.387 0.000 2.012 64 L HA -0.101 4.239 4.340 0.000 0.000 0.210 64 L C 2.533 179.183 176.870 -0.367 0.000 1.073 64 L CA 1.916 56.457 54.840 -0.498 0.000 0.748 64 L CB -1.456 40.217 42.059 -0.642 0.000 0.891 64 L HN 0.204 nan 8.230 nan 0.000 0.431 65 T N -0.075 114.262 114.554 -0.361 0.000 2.635 65 T HA -0.244 4.106 4.350 0.000 0.000 0.267 65 T C 1.824 176.353 174.700 -0.285 0.000 1.040 65 T CA 1.984 63.873 62.100 -0.352 0.000 1.156 65 T CB -0.220 68.356 68.868 -0.486 0.000 0.863 65 T HN 0.390 nan 8.240 nan 0.000 0.430 66 K N 0.426 120.671 120.400 -0.259 0.000 2.209 66 K HA 0.051 4.371 4.320 0.000 0.000 0.204 66 K C 2.215 178.735 176.600 -0.132 0.000 1.048 66 K CA 0.939 57.120 56.287 -0.176 0.000 0.940 66 K CB -0.292 32.117 32.500 -0.150 0.000 0.729 66 K HN 0.379 nan 8.250 nan 0.000 0.451 67 I N 1.048 121.526 120.570 -0.153 0.000 2.233 67 I HA -0.245 3.925 4.170 0.000 0.000 0.243 67 I C 2.249 178.296 176.117 -0.118 0.000 1.093 67 I CA 1.095 62.324 61.300 -0.119 0.000 1.380 67 I CB -0.242 37.680 38.000 -0.130 0.000 1.067 67 I HN 0.060 nan 8.210 nan 0.000 0.413 68 I N 0.716 121.191 120.570 -0.159 0.000 2.163 68 I HA -0.307 3.864 4.170 0.000 0.000 0.243 68 I C 2.494 178.556 176.117 -0.093 0.000 1.085 68 I CA 1.588 62.803 61.300 -0.142 0.000 1.347 68 I CB -0.586 37.311 38.000 -0.172 0.000 1.044 68 I HN 0.263 nan 8.210 nan 0.000 0.408 69 E N 1.118 121.273 120.200 -0.076 0.000 2.049 69 E HA -0.290 4.060 4.350 0.000 0.000 0.198 69 E C 2.367 178.948 176.600 -0.030 0.000 1.007 69 E CA 1.611 57.992 56.400 -0.031 0.000 0.809 69 E CB -0.309 29.387 29.700 -0.007 0.000 0.749 69 E HN 0.564 nan 8.360 nan 0.000 0.450 70 A N 1.588 124.388 122.820 -0.033 0.000 1.883 70 A HA -0.210 4.110 4.320 0.000 0.000 0.217 70 A C 2.102 179.681 177.584 -0.008 0.000 1.186 70 A CA 1.425 53.454 52.037 -0.013 0.000 0.624 70 A CB -0.493 18.500 19.000 -0.012 0.000 0.822 70 A HN 0.094 nan 8.150 nan 0.000 0.444 71 R N -0.624 119.863 120.500 -0.022 0.000 2.152 71 R HA -0.023 4.317 4.340 0.000 0.000 0.232 71 R C 1.957 178.261 176.300 0.007 0.000 1.117 71 R CA 1.094 57.191 56.100 -0.005 0.000 0.981 71 R CB -0.436 29.849 30.300 -0.024 0.000 0.870 71 R HN 0.542 nan 8.270 nan 0.000 0.451 72 L N 0.542 121.746 121.223 -0.031 0.000 2.072 72 L HA -0.161 4.179 4.340 0.000 0.000 0.205 72 L C 2.359 179.218 176.870 -0.019 0.000 1.079 72 L CA 1.322 56.137 54.840 -0.041 0.000 0.752 72 L CB -0.438 41.576 42.059 -0.074 0.000 0.906 72 L HN 0.129 nan 8.230 nan 0.000 0.436 73 K N 0.002 120.368 120.400 -0.056 0.000 2.063 73 K HA -0.186 4.135 4.320 0.000 0.000 0.208 73 K C 2.110 178.593 176.600 -0.195 0.000 1.048 73 K CA 1.532 57.723 56.287 -0.161 0.000 0.928 73 K CB -0.211 32.234 32.500 -0.090 0.000 0.713 73 K HN 0.308 nan 8.250 nan 0.000 0.442 74 M N -0.540 119.061 119.600 0.002 0.000 2.086 74 M HA -0.218 4.262 4.480 0.000 0.000 0.261 74 M C 2.239 178.587 176.300 0.081 0.000 1.067 74 M CA 1.681 57.035 55.300 0.089 0.000 1.116 74 M CB -0.590 32.063 32.600 0.089 0.000 1.348 74 M HN 0.131 nan 8.290 nan 0.000 0.407 75 Y N 1.087 121.361 120.300 -0.044 0.000 2.165 75 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 75 Y C 2.484 178.354 175.900 -0.050 0.000 1.155 75 Y CA 1.913 59.990 58.100 -0.037 0.000 1.164 75 Y CB -0.092 38.341 38.460 -0.046 0.000 0.978 75 Y HN 0.075 nan 8.280 nan 0.000 0.513 76 K N -0.980 119.490 120.400 0.118 0.000 2.002 76 K HA -0.228 4.092 4.320 0.000 0.000 0.209 76 K C 1.991 178.559 176.600 -0.054 0.000 1.048 76 K CA 1.744 58.032 56.287 0.003 0.000 0.930 76 K CB -0.299 32.136 32.500 -0.107 0.000 0.714 76 K HN 0.432 nan 8.250 nan 0.000 0.438 77 H N -0.570 118.507 119.070 0.011 0.000 2.387 77 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 77 H C 2.329 177.629 175.328 -0.047 0.000 1.099 77 H CA 1.367 57.407 56.048 -0.013 0.000 1.315 77 H CB -0.287 29.471 29.762 -0.005 0.000 1.380 77 H HN 0.176 nan 8.280 nan 0.000 0.513 78 S N 0.150 115.872 115.700 0.036 0.000 2.377 78 S HA -0.073 4.397 4.470 0.000 0.000 0.223 78 S C 1.429 175.942 174.600 -0.145 0.000 1.030 78 S CA 1.121 59.285 58.200 -0.061 0.000 0.970 78 S CB 0.084 63.226 63.200 -0.096 0.000 0.830 78 S HN 0.492 nan 8.310 nan 0.000 0.473 79 N N 1.052 119.599 118.700 -0.255 0.000 2.184 79 N HA 0.298 5.038 4.740 0.000 0.000 0.206 79 N C -0.256 175.180 175.510 -0.123 0.000 1.151 79 N CA -0.018 52.877 53.050 -0.258 0.000 0.878 79 N CB 0.433 38.609 38.487 -0.519 0.000 1.014 79 N HN 0.213 nan 8.380 nan 0.000 0.512 80 N N 0.248 118.908 118.700 -0.065 0.000 2.828 80 N HA -0.185 4.555 4.740 0.000 0.000 0.248 80 N C -0.711 174.809 175.510 0.015 0.000 1.044 80 N CA 1.261 54.305 53.050 -0.010 0.000 0.851 80 N CB -1.125 37.358 38.487 -0.007 0.000 1.136 80 N HN 0.574 nan 8.380 nan 0.000 0.572 81 K N -1.424 119.002 120.400 0.043 0.000 2.495 81 K HA 0.822 5.142 4.320 0.000 0.000 0.268 81 K C -0.722 175.995 176.600 0.195 0.000 1.008 81 K CA -0.545 55.803 56.287 0.102 0.000 0.882 81 K CB 1.845 34.410 32.500 0.109 0.000 1.443 81 K HN -0.051 nan 8.250 nan 0.000 0.447 82 A N 1.543 124.438 122.820 0.125 0.000 2.287 82 A HA 0.468 4.788 4.320 0.000 0.000 0.273 82 A C -0.092 177.495 177.584 0.004 0.000 1.091 82 A CA -0.787 51.291 52.037 0.069 0.000 0.817 82 A CB 0.259 19.262 19.000 0.004 0.000 1.069 82 A HN 0.735 nan 8.150 nan 0.000 0.492 83 M N 1.858 121.313 119.600 -0.241 0.000 2.185 83 M HA 0.194 4.674 4.480 0.000 0.000 0.357 83 M C 0.781 176.938 176.300 -0.237 0.000 1.260 83 M CA -0.069 54.928 55.300 -0.505 0.000 1.124 83 M CB 0.934 33.118 32.600 -0.694 0.000 1.600 83 M HN 0.884 nan 8.290 nan 0.000 0.467 84 T N -0.042 114.406 114.554 -0.177 0.000 2.919 84 T HA 0.107 4.457 4.350 0.000 0.000 0.302 84 T C 1.127 175.767 174.700 -0.101 0.000 1.031 84 T CA -0.614 61.436 62.100 -0.084 0.000 1.127 84 T CB 0.834 69.684 68.868 -0.030 0.000 0.952 84 T HN 0.751 nan 8.240 nan 0.000 0.540 85 T N 3.254 117.780 114.554 -0.047 0.000 2.680 85 T HA -0.143 4.207 4.350 0.000 0.000 0.268 85 T C 2.220 176.845 174.700 -0.124 0.000 1.033 85 T CA 2.067 64.146 62.100 -0.036 0.000 1.152 85 T CB -0.998 67.915 68.868 0.075 0.000 0.859 85 T HN 0.906 nan 8.240 nan 0.000 0.452 86 G N 0.589 109.346 108.800 -0.072 0.000 2.408 86 G HA2 0.029 3.989 3.960 0.000 0.000 0.217 86 G HA3 0.029 3.989 3.960 0.000 0.000 0.217 86 G C 1.790 176.582 174.900 -0.180 0.000 1.150 86 G CA 0.844 45.860 45.100 -0.141 0.000 0.776 86 G HN 0.611 nan 8.290 nan 0.000 0.542 87 A N 0.676 123.411 122.820 -0.140 0.000 1.929 87 A HA 0.151 4.471 4.320 0.000 0.000 0.216 87 A C 2.363 179.820 177.584 -0.212 0.000 1.176 87 A CA 0.942 52.890 52.037 -0.149 0.000 0.628 87 A CB -0.288 18.612 19.000 -0.166 0.000 0.816 87 A HN 0.356 nan 8.150 nan 0.000 0.444 88 I N -0.128 120.295 120.570 -0.245 0.000 2.208 88 I HA -0.311 3.859 4.170 0.000 0.000 0.245 88 I C 2.968 178.929 176.117 -0.260 0.000 1.097 88 I CA 1.133 62.287 61.300 -0.244 0.000 1.363 88 I CB -0.352 37.524 38.000 -0.207 0.000 1.051 88 I HN 0.373 nan 8.210 nan 0.000 0.413 89 A N 0.710 123.343 122.820 -0.311 0.000 1.902 89 A HA -0.152 4.168 4.320 0.000 0.000 0.217 89 A C 2.543 179.865 177.584 -0.438 0.000 1.181 89 A CA 1.831 53.670 52.037 -0.330 0.000 0.623 89 A CB -0.770 17.772 19.000 -0.764 0.000 0.818 89 A HN 0.439 nan 8.150 nan 0.000 0.443 90 A N -0.699 121.930 122.820 -0.318 0.000 1.902 90 A HA -0.105 4.215 4.320 0.000 0.000 0.217 90 A C 2.278 179.759 177.584 -0.172 0.000 1.181 90 A CA 1.833 53.754 52.037 -0.194 0.000 0.623 90 A CB -0.518 18.463 19.000 -0.031 0.000 0.818 90 A HN 0.615 nan 8.150 nan 0.000 0.443 91 M N -0.885 118.615 119.600 -0.167 0.000 2.067 91 M HA -0.122 4.358 4.480 0.000 0.000 0.260 91 M C 2.075 178.271 176.300 -0.173 0.000 1.069 91 M CA 2.040 57.261 55.300 -0.132 0.000 1.117 91 M CB -0.251 32.269 32.600 -0.133 0.000 1.334 91 M HN 0.369 nan 8.290 nan 0.000 0.407 92 L N 0.200 121.259 121.223 -0.274 0.000 2.197 92 L HA -0.203 4.137 4.340 0.000 0.000 0.215 92 L C 2.401 179.090 176.870 -0.302 0.000 1.095 92 L CA 2.201 56.812 54.840 -0.380 0.000 0.764 92 L CB -0.988 40.660 42.059 -0.685 0.000 0.897 92 L HN 0.428 nan 8.230 nan 0.000 0.436 93 S N -1.511 114.060 115.700 -0.216 0.000 2.355 93 S HA -0.189 4.281 4.470 0.000 0.000 0.222 93 S C 2.049 176.678 174.600 0.048 0.000 1.031 93 S CA 1.793 59.968 58.200 -0.042 0.000 0.993 93 S CB -0.511 62.642 63.200 -0.077 0.000 0.859 93 S HN 0.802 nan 8.310 nan 0.000 0.453 94 T N 0.094 114.659 114.554 0.019 0.000 2.857 94 T HA 0.084 4.434 4.350 0.000 0.000 0.266 94 T C 1.828 176.582 174.700 0.091 0.000 1.048 94 T CA 1.124 63.271 62.100 0.078 0.000 1.139 94 T CB -0.626 68.269 68.868 0.046 0.000 0.874 94 T HN 0.436 nan 8.240 nan 0.000 0.455 95 I N 0.917 121.498 120.570 0.018 0.000 2.226 95 I HA -0.072 4.098 4.170 0.000 0.000 0.245 95 I C 2.511 178.695 176.117 0.111 0.000 1.100 95 I CA 1.205 62.522 61.300 0.028 0.000 1.374 95 I CB -0.378 37.576 38.000 -0.077 0.000 1.057 95 I HN 0.224 nan 8.210 nan 0.000 0.413 96 L N -0.859 120.406 121.223 0.071 0.000 2.093 96 L HA -0.228 4.112 4.340 0.000 0.000 0.208 96 L C 2.534 179.495 176.870 0.153 0.000 1.085 96 L CA 1.243 56.173 54.840 0.150 0.000 0.755 96 L CB -0.619 41.489 42.059 0.080 0.000 0.904 96 L HN 0.213 nan 8.230 nan 0.000 0.435 97 Y N 0.691 121.011 120.300 0.032 0.000 2.509 97 Y HA -0.191 4.359 4.550 0.000 0.000 0.293 97 Y C 2.843 178.733 175.900 -0.017 0.000 1.133 97 Y CA 0.969 59.067 58.100 -0.003 0.000 1.283 97 Y CB -0.120 38.344 38.460 0.007 0.000 1.001 97 Y HN 0.248 nan 8.280 nan 0.000 0.555 98 S N -0.823 114.910 115.700 0.055 0.000 2.447 98 S HA -0.074 4.396 4.470 0.000 0.000 0.233 98 S C 1.533 176.075 174.600 -0.098 0.000 1.006 98 S CA 0.597 58.801 58.200 0.008 0.000 0.957 98 S CB -0.132 63.105 63.200 0.062 0.000 0.773 98 S HN 0.230 nan 8.310 nan 0.000 0.507 99 R N 0.778 121.178 120.500 -0.167 0.000 2.586 99 R HA 0.345 4.685 4.340 0.000 0.000 0.306 99 R C 1.508 177.636 176.300 -0.288 0.000 1.079 99 R CA -0.156 55.793 56.100 -0.252 0.000 1.083 99 R CB -0.263 29.727 30.300 -0.516 0.000 1.306 99 R HN 0.351 nan 8.270 nan 0.000 0.567 100 R N 0.352 120.543 120.500 -0.516 0.000 2.133 100 R HA -0.120 4.220 4.340 0.000 0.000 0.247 100 R C 0.704 176.544 176.300 -0.766 0.000 1.151 100 R CA 1.813 57.399 56.100 -0.856 0.000 0.971 100 R CB -0.387 28.972 30.300 -1.568 0.000 0.866 100 R HN 0.167 nan 8.270 nan 0.000 0.447 101 F N -1.831 118.061 119.950 -0.096 0.000 2.664 101 F HA 0.297 4.824 4.527 0.000 0.000 0.303 101 F C 0.159 176.016 175.800 0.094 0.000 1.092 101 F CA -0.343 57.647 58.000 -0.017 0.000 1.305 101 F CB 0.592 39.573 39.000 -0.031 0.000 1.054 101 F HN -0.095 nan 8.300 nan 0.000 0.565 102 F N 1.640 121.577 119.950 -0.023 0.000 2.806 102 F HA 0.403 4.930 4.527 0.000 0.000 0.394 102 F C -3.005 172.748 175.800 -0.079 0.000 1.352 102 F CA -3.437 54.551 58.000 -0.019 0.000 1.122 102 F CB -0.194 38.778 39.000 -0.048 0.000 2.253 102 F HN -0.208 nan 8.300 nan 0.000 0.553 103 P HA -0.066 nan 4.420 nan 0.000 0.267 103 P C -0.978 176.336 177.300 0.023 0.000 1.195 103 P CA 0.789 63.890 63.100 0.002 0.000 0.773 103 P CB 0.306 32.026 31.700 0.034 0.000 0.837 104 Y N 1.038 121.355 120.300 0.029 0.000 2.404 104 Y HA 0.127 4.677 4.550 0.000 0.000 0.344 104 Y C 0.730 176.713 175.900 0.138 0.000 0.995 104 Y CA -0.370 57.773 58.100 0.071 0.000 1.201 104 Y CB 0.181 38.617 38.460 -0.040 0.000 1.151 104 Y HN 0.349 nan 8.280 nan 0.000 0.517 105 Y N 5.020 125.477 120.300 0.263 0.000 2.576 105 Y HA 0.412 4.962 4.550 0.000 0.000 0.348 105 Y C -1.039 174.877 175.900 0.026 0.000 1.212 105 Y CA -0.792 57.315 58.100 0.011 0.000 1.683 105 Y CB -0.682 37.728 38.460 -0.082 0.000 1.484 105 Y HN 0.325 nan 8.280 nan 0.000 0.477 106 V N 6.883 126.725 119.914 -0.120 0.000 2.851 106 V HA 0.278 4.398 4.120 0.000 0.000 0.307 106 V C -1.598 174.271 176.094 -0.375 0.000 1.129 106 V CA -1.094 61.069 62.300 -0.228 0.000 0.932 106 V CB 2.117 33.868 31.823 -0.120 0.000 1.024 106 V HN 0.383 nan 8.190 nan 0.000 0.426 107 Y N 3.468 123.777 120.300 0.015 0.000 2.388 107 Y HA 0.514 5.064 4.550 -0.000 0.000 0.328 107 Y C 0.521 176.458 175.900 0.061 0.000 0.963 107 Y CA -0.691 57.453 58.100 0.073 0.000 1.240 107 Y CB 1.223 39.730 38.460 0.078 0.000 1.118 107 Y HN 0.528 nan 8.280 nan 0.000 0.484 108 N N 4.294 123.107 118.700 0.189 0.000 2.456 108 N HA 0.589 5.329 4.740 0.000 0.000 0.296 108 N C -0.996 174.714 175.510 0.333 0.000 1.102 108 N CA -0.477 52.656 53.050 0.139 0.000 0.924 108 N CB 2.413 40.833 38.487 -0.112 0.000 1.186 108 N HN 0.539 nan 8.380 nan 0.000 0.492 109 I N 2.211 122.934 120.570 0.254 0.000 2.512 109 I HA 0.378 4.548 4.170 0.000 0.000 0.287 109 I C -0.448 175.819 176.117 0.250 0.000 1.069 109 I CA -0.519 60.955 61.300 0.289 0.000 1.056 109 I CB 1.972 40.093 38.000 0.202 0.000 1.229 109 I HN 0.262 nan 8.210 nan 0.000 0.429 110 I N 4.966 125.742 120.570 0.343 0.000 2.336 110 I HA 0.499 4.669 4.170 0.000 0.000 0.292 110 I C 0.463 176.718 176.117 0.230 0.000 0.991 110 I CA -0.272 61.190 61.300 0.270 0.000 1.227 110 I CB 1.777 39.978 38.000 0.335 0.000 1.366 110 I HN 0.635 nan 8.210 nan 0.000 0.466 111 G N 3.682 112.572 108.800 0.149 0.000 2.609 111 G HA2 0.730 4.690 3.960 0.000 0.000 0.308 111 G HA3 0.730 4.690 3.960 0.000 0.000 0.308 111 G C -0.506 174.446 174.900 0.086 0.000 1.369 111 G CA -0.451 44.713 45.100 0.108 0.000 0.958 111 G HN 0.883 nan 8.290 nan 0.000 0.499 112 G N 0.210 109.056 108.800 0.077 0.000 2.500 112 G HA2 0.520 4.480 3.960 0.000 0.000 0.299 112 G HA3 0.520 4.480 3.960 0.000 0.000 0.299 112 G C -1.638 173.287 174.900 0.042 0.000 1.242 112 G CA -0.835 44.300 45.100 0.059 0.000 0.859 112 G HN 0.730 nan 8.290 nan 0.000 0.481 113 L N 1.532 122.780 121.223 0.042 0.000 2.346 113 L HA 0.447 4.787 4.340 0.000 0.000 0.276 113 L C -0.475 176.422 176.870 0.046 0.000 1.006 113 L CA -1.077 53.781 54.840 0.031 0.000 0.817 113 L CB 1.977 44.052 42.059 0.027 0.000 1.272 113 L HN 0.788 nan 8.230 nan 0.000 0.421 114 D N 0.693 121.119 120.400 0.044 0.000 2.411 114 D HA 0.042 4.682 4.640 0.000 0.000 0.251 114 D C 0.685 177.008 176.300 0.038 0.000 1.201 114 D CA -0.491 53.544 54.000 0.057 0.000 0.996 114 D CB 0.761 41.596 40.800 0.057 0.000 1.101 114 D HN 0.329 nan 8.370 nan 0.000 0.504 115 E N -0.353 119.870 120.200 0.038 0.000 2.209 115 E HA -0.223 4.127 4.350 0.000 0.000 0.196 115 E C 1.331 177.947 176.600 0.026 0.000 0.993 115 E CA 0.860 57.278 56.400 0.030 0.000 0.819 115 E CB -0.143 29.576 29.700 0.031 0.000 0.745 115 E HN 0.778 nan 8.360 nan 0.000 0.477 116 E N -0.405 119.810 120.200 0.025 0.000 2.511 116 E HA -0.042 4.308 4.350 0.000 0.000 0.196 116 E C 0.926 177.537 176.600 0.019 0.000 1.066 116 E CA 0.562 56.974 56.400 0.020 0.000 0.871 116 E CB -0.079 29.631 29.700 0.017 0.000 0.863 116 E HN 0.304 nan 8.360 nan 0.000 0.520 117 G N 1.139 109.951 108.800 0.021 0.000 2.253 117 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 117 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 117 G C 0.304 175.215 174.900 0.018 0.000 0.998 117 G CA 0.460 45.573 45.100 0.022 0.000 0.621 117 G HN 0.274 nan 8.290 nan 0.000 0.524 118 K N 0.748 121.153 120.400 0.007 0.000 2.120 118 K HA 0.488 4.808 4.320 0.000 0.000 0.245 118 K C 1.102 177.680 176.600 -0.036 0.000 1.024 118 K CA 0.008 56.287 56.287 -0.013 0.000 0.906 118 K CB 0.423 32.910 32.500 -0.022 0.000 1.051 118 K HN 0.282 nan 8.250 nan 0.000 0.491 119 G N -0.327 108.416 108.800 -0.094 0.000 2.467 119 G HA2 0.478 4.438 3.960 0.000 0.000 0.257 119 G HA3 0.478 4.438 3.960 0.000 0.000 0.257 119 G C -1.081 173.746 174.900 -0.122 0.000 1.227 119 G CA -0.399 44.617 45.100 -0.140 0.000 0.835 119 G HN 0.556 nan 8.290 nan 0.000 0.556 120 A N 0.741 123.509 122.820 -0.087 0.000 2.486 120 A HA 0.748 5.068 4.320 0.000 0.000 0.300 120 A C -1.238 176.293 177.584 -0.089 0.000 1.048 120 A CA -0.512 51.459 52.037 -0.110 0.000 0.696 120 A CB 2.238 21.231 19.000 -0.012 0.000 1.278 120 A HN 1.146 nan 8.150 nan 0.000 0.405 121 V N 2.071 121.847 119.914 -0.230 0.000 2.623 121 V HA 0.529 4.649 4.120 0.000 0.000 0.304 121 V C -1.752 174.161 176.094 -0.301 0.000 1.054 121 V CA -0.332 61.889 62.300 -0.131 0.000 0.882 121 V CB 1.702 33.466 31.823 -0.098 0.000 1.002 121 V HN 0.809 nan 8.190 nan 0.000 0.424 122 Y N 2.352 122.655 120.300 0.005 0.000 2.376 122 Y HA 0.646 5.196 4.550 -0.000 0.000 0.340 122 Y C 0.466 176.296 175.900 -0.116 0.000 0.965 122 Y CA -0.627 57.426 58.100 -0.078 0.000 1.078 122 Y CB 2.414 40.848 38.460 -0.044 0.000 1.193 122 Y HN 0.639 nan 8.280 nan 0.000 0.452 123 S N 2.426 118.060 115.700 -0.111 0.000 2.501 123 S HA 0.866 5.336 4.470 0.000 0.000 0.301 123 S C -1.231 173.233 174.600 -0.228 0.000 1.096 123 S CA -0.637 57.545 58.200 -0.030 0.000 1.063 123 S CB 1.144 64.350 63.200 0.009 0.000 1.042 123 S HN 0.355 nan 8.310 nan 0.000 0.494 124 F N 0.784 120.841 119.950 0.178 0.000 2.603 124 F HA 0.552 5.079 4.527 0.000 0.000 0.317 124 F C -0.054 175.843 175.800 0.162 0.000 1.066 124 F CA -0.932 57.170 58.000 0.171 0.000 0.941 124 F CB 1.503 40.559 39.000 0.094 0.000 1.291 124 F HN 0.723 nan 8.300 nan 0.000 0.472 125 D N 0.726 121.328 120.400 0.335 0.000 2.385 125 D HA 0.337 4.977 4.640 0.000 0.000 0.254 125 D C -2.102 174.268 176.300 0.117 0.000 1.053 125 D CA -2.354 51.783 54.000 0.228 0.000 0.992 125 D CB 0.786 41.702 40.800 0.193 0.000 1.145 125 D HN 0.187 nan 8.370 nan 0.000 0.523 126 P HA -0.181 nan 4.420 nan 0.000 0.218 126 P C 1.142 178.468 177.300 0.044 0.000 1.146 126 P CA 1.330 64.387 63.100 -0.072 0.000 0.820 126 P CB 0.015 31.625 31.700 -0.151 0.000 0.778 127 V N -5.357 114.605 119.914 0.081 0.000 3.177 127 V HA 0.679 4.799 4.120 0.000 0.000 0.342 127 V C 1.267 177.507 176.094 0.243 0.000 1.379 127 V CA 0.189 62.558 62.300 0.114 0.000 1.191 127 V CB -0.496 31.356 31.823 0.049 0.000 1.167 127 V HN 0.292 nan 8.190 nan 0.000 0.471 128 G N 0.025 108.971 108.800 0.244 0.000 2.176 128 G HA2 -0.270 3.690 3.960 0.000 0.000 0.232 128 G HA3 -0.270 3.690 3.960 0.000 0.000 0.232 128 G C 0.387 175.522 174.900 0.391 0.000 0.986 128 G CA 0.265 45.555 45.100 0.316 0.000 0.643 128 G HN 1.078 nan 8.290 nan 0.000 0.522 129 S N 0.564 116.446 115.700 0.304 0.000 2.531 129 S HA 0.638 5.108 4.470 0.000 0.000 0.279 129 S C -0.054 174.711 174.600 0.276 0.000 1.305 129 S CA 0.476 58.821 58.200 0.241 0.000 1.058 129 S CB 0.112 63.395 63.200 0.139 0.000 0.899 129 S HN 1.506 nan 8.310 nan 0.000 0.493 130 Y N 1.886 122.156 120.300 -0.050 0.000 2.705 130 Y HA 0.718 5.268 4.550 -0.000 0.000 0.332 130 Y C -0.935 174.856 175.900 -0.181 0.000 1.221 130 Y CA -1.199 56.747 58.100 -0.257 0.000 1.059 130 Y CB 0.802 38.833 38.460 -0.715 0.000 1.298 130 Y HN 0.696 nan 8.280 nan 0.000 0.459 131 Q N 0.992 120.603 119.800 -0.314 0.000 2.782 131 Q HA 0.454 4.794 4.340 0.000 0.000 0.308 131 Q C -1.973 173.919 176.000 -0.181 0.000 0.883 131 Q CA -1.331 54.283 55.803 -0.315 0.000 0.755 131 Q CB 2.222 30.805 28.738 -0.259 0.000 1.454 131 Q HN 0.909 nan 8.270 nan 0.000 0.452 132 R N 0.396 120.722 120.500 -0.290 0.000 2.540 132 R HA 0.482 4.822 4.340 0.000 0.000 0.287 132 R C -1.207 174.874 176.300 -0.364 0.000 0.980 132 R CA -0.115 55.666 56.100 -0.533 0.000 0.966 132 R CB 1.104 31.000 30.300 -0.673 0.000 1.106 132 R HN 0.719 nan 8.270 nan 0.000 0.480 133 D N 0.546 120.728 120.400 -0.362 0.000 2.610 133 D HA 0.167 4.807 4.640 0.000 0.000 0.271 133 D C 0.061 176.183 176.300 -0.296 0.000 1.174 133 D CA -0.600 53.205 54.000 -0.324 0.000 0.949 133 D CB 2.200 42.800 40.800 -0.334 0.000 1.430 133 D HN 0.428 nan 8.370 nan 0.000 0.467 134 S N -0.505 114.995 115.700 -0.334 0.000 2.406 134 S HA 0.117 4.587 4.470 0.000 0.000 0.224 134 S C 0.307 174.881 174.600 -0.042 0.000 1.030 134 S CA 0.739 58.837 58.200 -0.171 0.000 0.958 134 S CB -0.010 63.148 63.200 -0.070 0.000 0.811 134 S HN 0.478 nan 8.310 nan 0.000 0.489 135 F N -0.155 119.741 119.950 -0.089 0.000 2.665 135 F HA 0.846 5.373 4.527 -0.000 0.000 0.308 135 F C -1.134 174.642 175.800 -0.039 0.000 1.112 135 F CA -1.400 56.565 58.000 -0.058 0.000 0.972 135 F CB 1.303 40.272 39.000 -0.052 0.000 1.295 135 F HN -0.215 nan 8.300 nan 0.000 0.440 136 K N 1.636 122.128 120.400 0.153 0.000 2.610 136 K HA 0.852 5.172 4.320 0.000 0.000 0.278 136 K C -2.129 174.558 176.600 0.145 0.000 0.964 136 K CA -0.500 55.845 56.287 0.097 0.000 0.859 136 K CB 2.356 34.845 32.500 -0.017 0.000 1.434 136 K HN 1.380 nan 8.250 nan 0.000 0.410 137 A N 1.347 124.240 122.820 0.122 0.000 2.414 137 A HA 0.891 5.211 4.320 0.000 0.000 0.306 137 A C -0.787 176.833 177.584 0.059 0.000 1.054 137 A CA -0.269 51.832 52.037 0.107 0.000 0.724 137 A CB 1.820 20.874 19.000 0.089 0.000 1.267 137 A HN 0.757 nan 8.150 nan 0.000 0.418 138 G N -0.714 108.119 108.800 0.056 0.000 2.642 138 G HA2 0.907 4.867 3.960 0.000 0.000 0.293 138 G HA3 0.907 4.867 3.960 0.000 0.000 0.293 138 G C 0.006 174.882 174.900 -0.041 0.000 1.341 138 G CA -0.088 45.011 45.100 -0.001 0.000 0.916 138 G HN 2.369 nan 8.290 nan 0.000 0.474 139 G N -0.603 108.095 108.800 -0.171 0.000 2.422 139 G HA2 0.269 4.229 3.960 0.000 0.000 0.607 139 G HA3 0.269 4.229 3.960 0.000 0.000 0.607 139 G C 1.215 176.066 174.900 -0.082 0.000 1.270 139 G CA 0.605 45.644 45.100 -0.103 0.000 0.992 139 G HN 1.790 nan 8.290 nan 0.000 0.499 140 S N -0.226 115.486 115.700 0.021 0.000 2.348 140 S HA 0.088 4.558 4.470 0.000 0.000 0.221 140 S C 2.644 177.249 174.600 0.009 0.000 1.033 140 S CA 2.373 60.615 58.200 0.070 0.000 1.010 140 S CB -0.666 62.664 63.200 0.216 0.000 0.891 140 S HN 2.183 nan 8.310 nan 0.000 0.442 141 A N 1.361 124.160 122.820 -0.036 0.000 2.216 141 A HA 0.123 4.443 4.320 0.000 0.000 0.214 141 A C 2.145 179.669 177.584 -0.101 0.000 1.160 141 A CA 1.164 53.144 52.037 -0.095 0.000 0.725 141 A CB -1.091 17.781 19.000 -0.214 0.000 0.784 141 A HN 0.495 nan 8.150 nan 0.000 0.472 142 S N 0.390 116.040 115.700 -0.084 0.000 2.407 142 S HA -0.314 4.156 4.470 0.000 0.000 0.244 142 S C 2.029 176.601 174.600 -0.048 0.000 1.077 142 S CA 2.252 60.411 58.200 -0.068 0.000 1.159 142 S CB -0.469 62.675 63.200 -0.092 0.000 1.045 142 S HN 1.048 nan 8.310 nan 0.000 0.438 143 A N -0.128 122.664 122.820 -0.046 0.000 2.209 143 A HA 0.240 4.560 4.320 0.000 0.000 0.212 143 A C 2.065 179.631 177.584 -0.030 0.000 1.158 143 A CA 0.930 52.949 52.037 -0.030 0.000 0.742 143 A CB -0.393 18.590 19.000 -0.028 0.000 0.790 143 A HN 0.657 nan 8.150 nan 0.000 0.472 144 M N -0.949 118.623 119.600 -0.046 0.000 2.299 144 M HA 0.088 4.568 4.480 0.000 0.000 0.264 144 M C 1.864 178.130 176.300 -0.056 0.000 1.095 144 M CA 0.961 56.231 55.300 -0.050 0.000 1.165 144 M CB -0.211 32.350 32.600 -0.065 0.000 1.349 144 M HN 0.398 nan 8.290 nan 0.000 0.446 145 L N -0.633 120.545 121.223 -0.075 0.000 2.023 145 L HA -0.182 4.158 4.340 0.000 0.000 0.205 145 L C 2.591 179.450 176.870 -0.019 0.000 1.073 145 L CA 0.873 55.677 54.840 -0.060 0.000 0.745 145 L CB -1.235 40.778 42.059 -0.077 0.000 0.900 145 L HN 0.294 nan 8.230 nan 0.000 0.435 146 Q N 0.337 120.145 119.800 0.013 0.000 1.991 146 Q HA -0.231 4.109 4.340 0.000 0.000 0.213 146 Q C 0.231 176.249 176.000 0.031 0.000 1.022 146 Q CA 2.365 58.205 55.803 0.061 0.000 0.877 146 Q CB -2.034 26.747 28.738 0.070 0.000 0.970 146 Q HN 0.371 nan 8.270 nan 0.000 0.414 147 P HA -0.191 nan 4.420 nan 0.000 0.217 147 P C 1.618 178.896 177.300 -0.037 0.000 1.158 147 P CA 1.129 64.227 63.100 -0.004 0.000 0.887 147 P CB -0.219 31.477 31.700 -0.007 0.000 0.792 148 L N -1.410 119.781 121.223 -0.054 0.000 2.131 148 L HA -0.119 4.221 4.340 0.000 0.000 0.210 148 L C 2.097 178.872 176.870 -0.160 0.000 1.092 148 L CA 1.692 56.483 54.840 -0.082 0.000 0.759 148 L CB -1.070 40.950 42.059 -0.065 0.000 0.903 148 L HN -0.086 nan 8.230 nan 0.000 0.435 149 L N -1.199 119.892 121.223 -0.220 0.000 2.131 149 L HA -0.117 4.223 4.340 0.000 0.000 0.206 149 L C 2.123 178.657 176.870 -0.560 0.000 1.087 149 L CA 0.799 55.335 54.840 -0.505 0.000 0.767 149 L CB -0.825 40.817 42.059 -0.695 0.000 0.917 149 L HN 0.242 nan 8.230 nan 0.000 0.441 150 D N 0.194 120.477 120.400 -0.194 0.000 2.149 150 D HA -0.201 4.439 4.640 0.000 0.000 0.198 150 D C 1.780 178.013 176.300 -0.111 0.000 0.990 150 D CA 1.391 55.388 54.000 -0.006 0.000 0.839 150 D CB -0.131 40.712 40.800 0.072 0.000 0.948 150 D HN 0.308 nan 8.370 nan 0.000 0.460 151 N N 0.111 118.730 118.700 -0.134 0.000 2.124 151 N HA -0.126 4.614 4.740 0.000 0.000 0.188 151 N C 1.702 177.093 175.510 -0.198 0.000 1.045 151 N CA 1.112 54.095 53.050 -0.112 0.000 0.846 151 N CB 0.042 38.489 38.487 -0.065 0.000 1.020 151 N HN -0.102 nan 8.380 nan 0.000 0.432 152 Q N -0.112 119.542 119.800 -0.242 0.000 2.046 152 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 152 Q C 2.057 177.717 176.000 -0.566 0.000 0.975 152 Q CA 1.060 56.694 55.803 -0.282 0.000 0.836 152 Q CB -0.495 28.125 28.738 -0.197 0.000 0.896 152 Q HN 0.307 nan 8.270 nan 0.000 0.428 153 V N -0.754 118.774 119.914 -0.642 0.000 3.174 153 V HA 0.081 4.201 4.120 0.000 0.000 0.254 153 V C 1.758 177.377 176.094 -0.792 0.000 1.120 153 V CA 1.427 63.287 62.300 -0.733 0.000 1.114 153 V CB 0.097 31.491 31.823 -0.716 0.000 0.756 153 V HN 0.363 nan 8.190 nan 0.000 0.467 154 G N -1.617 106.811 108.800 -0.620 0.000 3.159 154 G HA2 0.149 4.109 3.960 0.000 0.000 0.232 154 G HA3 0.149 4.109 3.960 0.000 0.000 0.232 154 G C 0.476 175.183 174.900 -0.322 0.000 1.116 154 G CA -0.423 44.486 45.100 -0.318 0.000 0.767 154 G HN 0.392 nan 8.290 nan 0.000 0.547 155 F N 0.277 120.137 119.950 -0.150 0.000 3.004 155 F HA -0.214 4.313 4.527 0.000 0.000 0.264 155 F C 0.830 176.579 175.800 -0.085 0.000 0.979 155 F CA 0.447 58.335 58.000 -0.186 0.000 0.896 155 F CB -1.538 37.167 39.000 -0.491 0.000 0.813 155 F HN 0.078 nan 8.300 nan 0.000 0.804 156 K N 0.690 121.113 120.400 0.038 0.000 2.143 156 K HA 0.320 4.640 4.320 0.000 0.000 0.272 156 K C 0.958 177.591 176.600 0.055 0.000 1.001 156 K CA -0.672 55.649 56.287 0.056 0.000 0.915 156 K CB 0.715 33.237 32.500 0.036 0.000 1.047 156 K HN 0.225 nan 8.250 nan 0.000 0.458 157 N N 0.677 119.413 118.700 0.060 0.000 2.863 157 N HA -0.189 4.551 4.740 0.000 0.000 0.245 157 N C -0.951 174.594 175.510 0.058 0.000 1.001 157 N CA 1.316 54.395 53.050 0.050 0.000 0.901 157 N CB -0.721 37.785 38.487 0.033 0.000 1.124 157 N HN 0.591 nan 8.380 nan 0.000 0.582 158 M N 0.684 120.333 119.600 0.083 0.000 2.167 158 M HA 0.230 4.710 4.480 0.000 0.000 0.333 158 M C 0.286 176.641 176.300 0.093 0.000 1.030 158 M CA -0.393 54.959 55.300 0.087 0.000 0.963 158 M CB 2.197 34.866 32.600 0.115 0.000 1.589 158 M HN -0.130 nan 8.290 nan 0.000 0.431 159 Q N 4.126 123.965 119.800 0.064 0.000 2.230 159 Q HA 0.179 4.519 4.340 0.000 0.000 0.248 159 Q C -0.231 175.795 176.000 0.043 0.000 0.915 159 Q CA 0.361 56.196 55.803 0.053 0.000 0.900 159 Q CB 0.981 29.740 28.738 0.035 0.000 1.229 159 Q HN 0.845 nan 8.270 nan 0.000 0.439 160 N N -0.061 118.658 118.700 0.032 0.000 2.629 160 N HA -0.232 4.508 4.740 0.000 0.000 0.278 160 N C -1.081 174.434 175.510 0.008 0.000 1.102 160 N CA 0.900 53.955 53.050 0.007 0.000 0.759 160 N CB -2.427 36.059 38.487 -0.002 0.000 0.911 160 N HN 0.372 nan 8.380 nan 0.000 0.553 161 V N -0.212 119.715 119.914 0.021 0.000 3.046 161 V HA 0.661 4.781 4.120 0.000 0.000 0.316 161 V C 0.384 176.437 176.094 -0.068 0.000 1.104 161 V CA -0.816 61.472 62.300 -0.020 0.000 1.006 161 V CB 1.738 33.555 31.823 -0.011 0.000 1.058 161 V HN 0.459 nan 8.190 nan 0.000 0.440 162 E N 2.116 122.214 120.200 -0.170 0.000 2.044 162 E HA 0.212 4.562 4.350 0.000 0.000 0.282 162 E C -0.829 175.509 176.600 -0.435 0.000 1.031 162 E CA -0.654 55.632 56.400 -0.190 0.000 0.824 162 E CB 0.437 30.064 29.700 -0.121 0.000 1.076 162 E HN 0.679 nan 8.360 nan 0.000 0.395 163 H N 2.155 120.859 119.070 -0.610 0.000 3.775 163 H HA 0.091 4.647 4.556 0.000 0.000 0.200 163 H C 0.093 175.307 175.328 -0.191 0.000 1.655 163 H CA -0.364 55.286 56.048 -0.664 0.000 1.359 163 H CB -0.900 28.726 29.762 -0.227 0.000 1.643 163 H HN 0.333 nan 8.280 nan 0.000 0.706 164 V N 2.618 122.489 119.914 -0.072 0.000 2.715 164 V HA 0.190 4.310 4.120 0.000 0.000 0.299 164 V C -1.727 174.498 176.094 0.218 0.000 1.054 164 V CA -1.638 60.714 62.300 0.086 0.000 1.077 164 V CB 0.911 32.772 31.823 0.064 0.000 0.972 164 V HN 0.391 nan 8.190 nan 0.000 0.484 165 P HA 0.125 nan 4.420 nan 0.000 0.269 165 P C -0.218 177.192 177.300 0.182 0.000 1.209 165 P CA -0.055 63.151 63.100 0.178 0.000 0.776 165 P CB 0.683 32.465 31.700 0.137 0.000 0.876 166 L N 2.880 124.216 121.223 0.188 0.000 2.623 166 L HA 0.159 4.499 4.340 0.000 0.000 0.281 166 L C 1.112 178.125 176.870 0.239 0.000 1.150 166 L CA -0.384 54.573 54.840 0.195 0.000 0.965 166 L CB -2.088 40.088 42.059 0.194 0.000 1.303 166 L HN 0.533 nan 8.230 nan 0.000 0.467 167 S N 2.621 118.395 115.700 0.124 0.000 2.537 167 S HA 0.234 4.704 4.470 0.000 0.000 0.286 167 S C 1.347 175.886 174.600 -0.102 0.000 1.299 167 S CA 0.137 58.356 58.200 0.032 0.000 1.067 167 S CB 0.865 64.070 63.200 0.007 0.000 0.864 167 S HN 1.227 nan 8.310 nan 0.000 0.494 168 L N 1.666 122.646 121.223 -0.404 0.000 2.197 168 L HA -0.201 4.139 4.340 0.000 0.000 0.215 168 L C 1.868 178.523 176.870 -0.359 0.000 1.095 168 L CA 1.993 56.335 54.840 -0.831 0.000 0.764 168 L CB -0.750 40.711 42.059 -0.996 0.000 0.897 168 L HN 0.910 nan 8.230 nan 0.000 0.436 169 D N -0.604 119.672 120.400 -0.206 0.000 2.097 169 D HA -0.253 4.387 4.640 0.000 0.000 0.197 169 D C 2.272 178.528 176.300 -0.072 0.000 0.984 169 D CA 1.290 55.218 54.000 -0.120 0.000 0.826 169 D CB 0.125 40.876 40.800 -0.081 0.000 0.973 169 D HN 0.438 nan 8.370 nan 0.000 0.460 170 R N 0.635 121.108 120.500 -0.044 0.000 2.096 170 R HA -0.096 4.244 4.340 0.000 0.000 0.235 170 R C 2.196 178.492 176.300 -0.007 0.000 1.127 170 R CA 1.573 57.666 56.100 -0.012 0.000 0.968 170 R CB -0.252 30.058 30.300 0.017 0.000 0.861 170 R HN 0.083 nan 8.270 nan 0.000 0.440 171 A N 1.215 124.039 122.820 0.006 0.000 1.841 171 A HA -0.186 4.134 4.320 0.000 0.000 0.216 171 A C 2.151 179.743 177.584 0.014 0.000 1.199 171 A CA 1.678 53.745 52.037 0.050 0.000 0.621 171 A CB -0.587 18.522 19.000 0.181 0.000 0.835 171 A HN 0.348 nan 8.150 nan 0.000 0.445 172 M N 0.187 119.772 119.600 -0.024 0.000 2.252 172 M HA -0.230 4.250 4.480 0.000 0.000 0.257 172 M C 2.112 178.396 176.300 -0.026 0.000 1.077 172 M CA 2.246 57.526 55.300 -0.035 0.000 1.066 172 M CB -1.106 31.454 32.600 -0.067 0.000 1.380 172 M HN 0.745 nan 8.290 nan 0.000 0.412 173 R N -0.908 119.580 120.500 -0.021 0.000 2.189 173 R HA 0.078 4.418 4.340 0.000 0.000 0.203 173 R C 2.085 178.385 176.300 -0.001 0.000 1.012 173 R CA 0.424 56.517 56.100 -0.012 0.000 1.015 173 R CB -0.570 29.722 30.300 -0.012 0.000 0.938 173 R HN 0.270 nan 8.270 nan 0.000 0.472 174 L N 1.154 122.375 121.223 -0.004 0.000 2.027 174 L HA -0.122 4.218 4.340 0.000 0.000 0.206 174 L C 2.381 179.268 176.870 0.029 0.000 1.074 174 L CA 0.984 55.820 54.840 -0.006 0.000 0.745 174 L CB -0.234 41.803 42.059 -0.037 0.000 0.898 174 L HN 0.044 nan 8.230 nan 0.000 0.433 175 V N 0.131 120.064 119.914 0.033 0.000 2.255 175 V HA -0.356 3.764 4.120 0.000 0.000 0.247 175 V C 2.421 178.563 176.094 0.080 0.000 1.051 175 V CA 1.988 64.323 62.300 0.059 0.000 1.018 175 V CB -0.550 31.261 31.823 -0.020 0.000 0.641 175 V HN 0.452 nan 8.190 nan 0.000 0.445 176 K N -0.482 119.932 120.400 0.023 0.000 2.147 176 K HA -0.179 4.141 4.320 0.000 0.000 0.205 176 K C 1.823 178.477 176.600 0.090 0.000 1.049 176 K CA 1.552 57.861 56.287 0.037 0.000 0.936 176 K CB -0.274 32.228 32.500 0.004 0.000 0.722 176 K HN 0.483 nan 8.250 nan 0.000 0.446 177 D N 0.378 120.821 120.400 0.072 0.000 2.085 177 D HA -0.128 4.512 4.640 0.000 0.000 0.199 177 D C 2.073 178.423 176.300 0.082 0.000 0.981 177 D CA 1.481 55.517 54.000 0.061 0.000 0.834 177 D CB -0.423 40.394 40.800 0.028 0.000 0.992 177 D HN 0.064 nan 8.370 nan 0.000 0.457 178 V N -0.757 119.214 119.914 0.094 0.000 2.380 178 V HA -0.246 3.874 4.120 0.000 0.000 0.251 178 V C 2.200 178.330 176.094 0.060 0.000 1.063 178 V CA 1.457 63.796 62.300 0.065 0.000 1.055 178 V CB -1.158 30.700 31.823 0.059 0.000 0.657 178 V HN -0.033 nan 8.190 nan 0.000 0.455 179 F N -0.061 119.891 119.950 0.003 0.000 2.325 179 F HA 0.213 4.740 4.527 0.000 0.000 0.299 179 F C 2.166 177.973 175.800 0.011 0.000 1.090 179 F CA 1.293 59.300 58.000 0.011 0.000 1.392 179 F CB -0.189 38.819 39.000 0.013 0.000 1.053 179 F HN 0.076 nan 8.300 nan 0.000 0.521 180 I N -1.604 119.068 120.570 0.170 0.000 2.584 180 I HA -0.206 3.964 4.170 0.000 0.000 0.255 180 I C 2.199 178.345 176.117 0.048 0.000 1.145 180 I CA 0.746 62.103 61.300 0.096 0.000 1.462 180 I CB -0.254 37.791 38.000 0.074 0.000 1.102 180 I HN -0.039 nan 8.210 nan 0.000 0.433 181 S N 0.805 116.523 115.700 0.031 0.000 2.371 181 S HA -0.060 4.410 4.470 0.000 0.000 0.224 181 S C 2.255 176.846 174.600 -0.015 0.000 1.029 181 S CA 1.145 59.348 58.200 0.005 0.000 0.978 181 S CB -0.215 62.984 63.200 -0.002 0.000 0.833 181 S HN 0.497 nan 8.310 nan 0.000 0.466 182 A N 1.880 124.673 122.820 -0.045 0.000 1.877 182 A HA 0.066 4.386 4.320 0.000 0.000 0.216 182 A C 2.332 179.890 177.584 -0.044 0.000 1.186 182 A CA 1.709 53.698 52.037 -0.081 0.000 0.620 182 A CB -1.175 17.703 19.000 -0.203 0.000 0.822 182 A HN 0.523 nan 8.150 nan 0.000 0.443 183 A N -0.683 122.127 122.820 -0.015 0.000 2.139 183 A HA -0.160 4.160 4.320 0.000 0.000 0.221 183 A C 1.844 179.433 177.584 0.008 0.000 1.159 183 A CA 1.704 53.749 52.037 0.014 0.000 0.662 183 A CB -0.348 18.681 19.000 0.049 0.000 0.796 183 A HN 0.527 nan 8.150 nan 0.000 0.463 184 E N -0.749 119.452 120.200 0.002 0.000 2.170 184 E HA -0.026 4.324 4.350 0.000 0.000 0.191 184 E C 1.774 178.371 176.600 -0.005 0.000 0.981 184 E CA 0.516 56.916 56.400 0.000 0.000 0.830 184 E CB -0.026 29.675 29.700 0.001 0.000 0.775 184 E HN 0.486 nan 8.360 nan 0.000 0.470 185 R N 0.363 120.857 120.500 -0.010 0.000 2.316 185 R HA 0.101 4.441 4.340 0.000 0.000 0.201 185 R C 0.132 176.426 176.300 -0.010 0.000 0.888 185 R CA 0.084 56.177 56.100 -0.010 0.000 1.041 185 R CB 0.108 30.402 30.300 -0.011 0.000 1.115 185 R HN 0.005 nan 8.270 nan 0.000 0.559 186 D N 1.380 121.776 120.400 -0.007 0.000 2.412 186 D HA 0.045 4.685 4.640 0.000 0.000 0.224 186 D C 1.503 177.793 176.300 -0.017 0.000 1.093 186 D CA -0.260 53.748 54.000 0.014 0.000 0.850 186 D CB 1.666 42.495 40.800 0.048 0.000 1.046 186 D HN -0.108 nan 8.370 nan 0.000 0.507 187 V N 2.698 122.544 119.914 -0.112 0.000 2.794 187 V HA -0.239 3.881 4.120 0.000 0.000 0.260 187 V C 1.289 177.249 176.094 -0.223 0.000 1.103 187 V CA 1.286 63.466 62.300 -0.200 0.000 1.125 187 V CB -1.539 30.095 31.823 -0.316 0.000 0.702 187 V HN 0.589 nan 8.190 nan 0.000 0.494 188 Y N 0.892 121.207 120.300 0.025 0.000 2.420 188 Y HA 0.137 4.687 4.550 -0.000 0.000 0.292 188 Y C 1.705 177.606 175.900 0.001 0.000 1.119 188 Y CA 0.818 58.927 58.100 0.015 0.000 1.229 188 Y CB -0.132 38.354 38.460 0.044 0.000 1.026 188 Y HN 0.213 nan 8.280 nan 0.000 0.554 189 T N 0.890 115.523 114.554 0.132 0.000 2.817 189 T HA 0.574 4.924 4.350 0.000 0.000 0.293 189 T C 0.368 175.108 174.700 0.066 0.000 0.964 189 T CA 0.218 62.367 62.100 0.081 0.000 1.085 189 T CB 1.029 69.906 68.868 0.015 0.000 0.921 189 T HN 0.511 nan 8.240 nan 0.000 0.502 190 G N 1.621 110.471 108.800 0.083 0.000 2.327 190 G HA2 0.422 4.382 3.960 0.000 0.000 0.291 190 G HA3 0.422 4.382 3.960 0.000 0.000 0.291 190 G C -1.012 173.929 174.900 0.067 0.000 1.290 190 G CA 0.030 45.170 45.100 0.067 0.000 0.857 190 G HN 0.517 nan 8.290 nan 0.000 0.520 191 D N -1.444 118.986 120.400 0.049 0.000 3.884 191 D HA -0.076 4.564 4.640 0.000 0.000 0.205 191 D C 0.782 177.106 176.300 0.040 0.000 1.191 191 D CA 3.558 57.582 54.000 0.040 0.000 2.350 191 D CB -1.386 39.437 40.800 0.038 0.000 1.204 191 D HN 1.981 nan 8.370 nan 0.000 0.432 192 A N -0.995 121.856 122.820 0.051 0.000 2.564 192 A HA 0.691 5.011 4.320 0.000 0.000 0.291 192 A C -2.072 175.543 177.584 0.052 0.000 1.102 192 A CA -0.199 51.862 52.037 0.040 0.000 0.660 192 A CB 1.515 20.528 19.000 0.022 0.000 1.283 192 A HN 0.629 nan 8.150 nan 0.000 0.430 193 L N 0.446 121.675 121.223 0.010 0.000 2.491 193 L HA 0.702 5.042 4.340 0.000 0.000 0.267 193 L C -0.375 176.433 176.870 -0.103 0.000 0.971 193 L CA -0.144 54.664 54.840 -0.055 0.000 0.857 193 L CB 1.483 43.486 42.059 -0.093 0.000 1.226 193 L HN 0.828 nan 8.230 nan 0.000 0.408 194 R N 4.418 124.859 120.500 -0.099 0.000 2.368 194 R HA 0.787 5.127 4.340 0.000 0.000 0.302 194 R C -1.335 174.889 176.300 -0.127 0.000 1.002 194 R CA -0.504 55.545 56.100 -0.085 0.000 0.929 194 R CB 0.991 31.266 30.300 -0.041 0.000 1.073 194 R HN 0.689 nan 8.270 nan 0.000 0.464 195 I N 3.236 123.743 120.570 -0.105 0.000 2.603 195 I HA 0.345 4.515 4.170 0.000 0.000 0.300 195 I C -0.764 175.322 176.117 -0.052 0.000 1.017 195 I CA -0.489 60.751 61.300 -0.099 0.000 1.098 195 I CB 2.162 40.102 38.000 -0.099 0.000 1.279 195 I HN 0.604 nan 8.210 nan 0.000 0.437 196 C N 6.092 125.374 119.300 -0.030 0.000 2.364 196 C HA 0.629 5.089 4.460 0.000 0.000 0.324 196 C C -0.090 174.908 174.990 0.014 0.000 1.234 196 C CA -0.786 58.225 59.018 -0.012 0.000 1.417 196 C CB 0.137 27.872 27.740 -0.008 0.000 2.101 196 C HN 0.500 nan 8.230 nan 0.000 0.466 197 I N 3.566 124.147 120.570 0.018 0.000 2.339 197 I HA 0.454 4.624 4.170 0.000 0.000 0.290 197 I C -0.479 175.672 176.117 0.058 0.000 0.994 197 I CA -0.405 60.928 61.300 0.054 0.000 1.191 197 I CB 1.290 39.308 38.000 0.031 0.000 1.343 197 I HN 0.244 nan 8.210 nan 0.000 0.458 198 V N 5.567 125.536 119.914 0.091 0.000 2.384 198 V HA 0.546 4.666 4.120 0.000 0.000 0.287 198 V C 0.269 176.425 176.094 0.103 0.000 1.020 198 V CA -0.218 62.125 62.300 0.072 0.000 0.850 198 V CB 1.514 33.369 31.823 0.053 0.000 0.987 198 V HN 0.962 nan 8.190 nan 0.000 0.436 199 T N 1.105 115.705 114.554 0.077 0.000 2.716 199 T HA 0.613 4.963 4.350 0.000 0.000 0.286 199 T C 1.100 175.831 174.700 0.051 0.000 1.052 199 T CA -0.031 62.119 62.100 0.085 0.000 1.024 199 T CB 1.748 70.665 68.868 0.081 0.000 1.349 199 T HN 0.493 nan 8.240 nan 0.000 0.525 200 K N 0.001 120.430 120.400 0.049 0.000 2.211 200 K HA -0.067 4.253 4.320 0.000 0.000 0.204 200 K C 1.780 178.393 176.600 0.022 0.000 1.047 200 K CA 2.230 58.536 56.287 0.033 0.000 0.935 200 K CB -1.280 31.240 32.500 0.033 0.000 0.728 200 K HN 0.802 nan 8.250 nan 0.000 0.452 201 E N -1.364 118.849 120.200 0.021 0.000 2.358 201 E HA 0.307 4.657 4.350 0.000 0.000 0.195 201 E C 1.137 177.740 176.600 0.006 0.000 1.010 201 E CA 0.731 57.137 56.400 0.011 0.000 0.856 201 E CB 0.455 30.159 29.700 0.007 0.000 0.795 201 E HN 0.753 nan 8.360 nan 0.000 0.504 202 G N -0.320 108.486 108.800 0.010 0.000 2.260 202 G HA2 -0.024 3.936 3.960 0.000 0.000 0.250 202 G HA3 -0.024 3.936 3.960 0.000 0.000 0.250 202 G C -1.373 173.529 174.900 0.003 0.000 1.340 202 G CA -0.775 44.326 45.100 0.002 0.000 1.056 202 G HN 0.014 nan 8.290 nan 0.000 0.471 203 I N 1.403 121.968 120.570 -0.009 0.000 2.410 203 I HA 0.536 4.706 4.170 0.000 0.000 0.286 203 I C 0.306 176.412 176.117 -0.019 0.000 1.009 203 I CA -0.643 60.650 61.300 -0.012 0.000 1.111 203 I CB 1.838 39.822 38.000 -0.027 0.000 1.262 203 I HN 0.554 nan 8.210 nan 0.000 0.443 204 R N 6.051 126.544 120.500 -0.013 0.000 2.562 204 R HA 0.543 4.883 4.340 0.000 0.000 0.298 204 R C -1.031 175.255 176.300 -0.023 0.000 0.961 204 R CA -0.503 55.585 56.100 -0.020 0.000 0.881 204 R CB 1.737 32.027 30.300 -0.018 0.000 1.159 204 R HN 0.604 nan 8.270 nan 0.000 0.450 205 E N 1.943 122.126 120.200 -0.029 0.000 2.202 205 E HA 0.258 4.608 4.350 0.000 0.000 0.272 205 E C -1.182 175.398 176.600 -0.033 0.000 0.951 205 E CA -0.664 55.717 56.400 -0.032 0.000 0.813 205 E CB 2.241 31.921 29.700 -0.034 0.000 1.151 205 E HN 0.465 nan 8.360 nan 0.000 0.398 206 E N 1.144 121.321 120.200 -0.039 0.000 2.290 206 E HA 0.272 4.622 4.350 0.000 0.000 0.274 206 E C -1.523 175.049 176.600 -0.046 0.000 0.889 206 E CA -0.590 55.786 56.400 -0.040 0.000 0.760 206 E CB 1.649 31.322 29.700 -0.044 0.000 1.206 206 E HN 0.369 nan 8.360 nan 0.000 0.419 207 T N 3.134 117.666 114.554 -0.036 0.000 2.893 207 T HA 0.313 4.663 4.350 0.000 0.000 0.324 207 T C -0.308 174.375 174.700 -0.028 0.000 1.082 207 T CA -0.436 61.643 62.100 -0.034 0.000 0.983 207 T CB 0.804 69.659 68.868 -0.022 0.000 1.005 207 T HN 0.174 nan 8.240 nan 0.000 0.475 208 V N 2.851 122.744 119.914 -0.035 0.000 2.904 208 V HA 0.434 4.554 4.120 0.000 0.000 0.305 208 V C 0.610 176.701 176.094 -0.005 0.000 1.067 208 V CA -0.590 61.698 62.300 -0.021 0.000 1.044 208 V CB 1.830 33.637 31.823 -0.026 0.000 1.050 208 V HN 0.858 nan 8.190 nan 0.000 0.475 209 S N 3.344 119.048 115.700 0.005 0.000 2.578 209 S HA 0.770 5.240 4.470 0.000 0.000 0.283 209 S C -0.495 174.123 174.600 0.029 0.000 1.195 209 S CA -0.464 57.746 58.200 0.016 0.000 1.050 209 S CB 0.996 64.203 63.200 0.012 0.000 1.012 209 S HN 0.457 nan 8.310 nan 0.000 0.511 210 L N 1.207 122.452 121.223 0.037 0.000 2.303 210 L HA 0.559 4.899 4.340 0.000 0.000 0.256 210 L C -0.002 176.890 176.870 0.037 0.000 1.034 210 L CA -1.226 53.643 54.840 0.048 0.000 0.832 210 L CB 1.268 43.373 42.059 0.076 0.000 1.403 210 L HN 0.483 nan 8.230 nan 0.000 0.419 211 R N 0.742 121.263 120.500 0.035 0.000 2.538 211 R HA 0.001 4.341 4.340 0.000 0.000 0.282 211 R C 0.187 176.502 176.300 0.025 0.000 1.009 211 R CA 0.128 56.243 56.100 0.025 0.000 1.063 211 R CB 0.279 30.592 30.300 0.021 0.000 0.945 211 R HN 0.438 nan 8.270 nan 0.000 0.414 212 K N 1.738 122.150 120.400 0.019 0.000 2.505 212 K HA -0.046 4.274 4.320 0.000 0.000 0.192 212 K C 0.264 176.873 176.600 0.015 0.000 1.025 212 K CA 0.275 56.573 56.287 0.018 0.000 1.086 212 K CB 0.003 32.513 32.500 0.016 0.000 0.840 212 K HN 0.604 nan 8.250 nan 0.000 0.514 213 D N 0.000 120.407 120.400 0.012 0.000 6.856 213 D HA 0.000 4.640 4.640 0.000 0.000 0.175 213 D CA 0.000 54.004 54.000 0.007 0.000 0.868 213 D CB 0.000 40.803 40.800 0.006 0.000 0.688 213 D HN 0.000 nan 8.370 nan 0.000 0.683