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 2zwr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVFPVTLGP LQENAYLVET GEGPVLIDPG DEPEKLLALF QTTGLIPLAI DATA SEQUENCE LLTHAHFDHV GAVAPLVEAL DLPVYLHPLD LPLYEGADLA ARAWGLAIPK DATA SEQUENCE PPLPVRPLEE GMRLFGFQVL HLPGHSPGHV AFYDPEGAQV FSGDLLFRGS DATA SEQUENCE VGRYDLPGAD PKALFASLKR LLSLPPETRV HPGHGPGTTL GLEARTNPFL DATA SEQUENCE TGLEWEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 R N 0.342 120.817 120.500 -0.041 0.000 2.711 2 R HA 0.850 5.190 4.340 -0.000 0.000 0.284 2 R C -1.473 174.721 176.300 -0.177 0.000 0.968 2 R CA -0.918 55.068 56.100 -0.190 0.000 0.924 2 R CB 2.499 32.590 30.300 -0.349 0.000 1.162 2 R HN 0.381 nan 8.270 nan 0.000 0.465 3 V N 3.142 122.899 119.914 -0.262 0.000 2.448 3 V HA 0.425 4.544 4.120 -0.000 0.000 0.295 3 V C -1.058 174.892 176.094 -0.240 0.000 1.025 3 V CA -0.651 61.594 62.300 -0.091 0.000 0.859 3 V CB 1.336 33.173 31.823 0.023 0.000 0.988 3 V HN 0.571 nan 8.190 nan 0.000 0.431 4 F N 5.944 125.982 119.950 0.146 0.000 2.359 4 F HA 0.496 5.022 4.527 -0.000 0.000 0.369 4 F C -2.287 173.570 175.800 0.096 0.000 1.084 4 F CA -2.503 55.562 58.000 0.108 0.000 1.096 4 F CB 1.400 40.443 39.000 0.071 0.000 1.335 4 F HN 0.317 nan 8.300 nan 0.000 0.457 5 P HA 0.242 nan 4.420 nan 0.000 0.275 5 P C -0.876 176.378 177.300 -0.076 0.000 1.228 5 P CA -0.246 62.797 63.100 -0.096 0.000 0.786 5 P CB 1.398 33.067 31.700 -0.052 0.000 0.927 6 V N 2.368 122.167 119.914 -0.192 0.000 2.525 6 V HA 0.296 4.416 4.120 -0.000 0.000 0.299 6 V C -0.012 175.979 176.094 -0.172 0.000 1.034 6 V CA -0.488 61.734 62.300 -0.130 0.000 0.863 6 V CB 1.838 33.592 31.823 -0.115 0.000 0.999 6 V HN 0.422 nan 8.190 nan 0.000 0.423 7 T N 6.863 121.344 114.554 -0.122 0.000 2.780 7 T HA 0.691 5.041 4.350 -0.000 0.000 0.294 7 T C -0.339 174.299 174.700 -0.103 0.000 0.949 7 T CA -0.018 62.012 62.100 -0.116 0.000 1.074 7 T CB 0.296 69.123 68.868 -0.069 0.000 0.910 7 T HN 0.402 nan 8.240 nan 0.000 0.501 8 L N 2.696 123.845 121.223 -0.122 0.000 2.408 8 L HA 0.726 5.065 4.340 -0.000 0.000 0.268 8 L C 0.700 177.517 176.870 -0.088 0.000 0.986 8 L CA -0.800 53.975 54.840 -0.108 0.000 0.820 8 L CB 1.857 43.837 42.059 -0.133 0.000 1.303 8 L HN 0.932 nan 8.230 nan 0.000 0.411 9 G N 2.917 111.684 108.800 -0.054 0.000 2.829 9 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.628 9 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.628 9 G C -2.046 172.853 174.900 -0.001 0.000 1.412 9 G CA -0.379 44.707 45.100 -0.024 0.000 0.864 9 G HN 0.508 nan 8.290 nan 0.000 0.544 10 P HA -0.067 nan 4.420 nan 0.000 0.217 10 P C 1.752 179.083 177.300 0.053 0.000 1.148 10 P CA 1.242 64.376 63.100 0.057 0.000 0.828 10 P CB 0.072 31.835 31.700 0.104 0.000 0.783 11 L N -0.912 120.325 121.223 0.023 0.000 2.591 11 L HA 0.146 4.485 4.340 -0.000 0.000 0.228 11 L C 0.828 177.743 176.870 0.074 0.000 1.133 11 L CA 0.497 55.343 54.840 0.009 0.000 0.880 11 L CB -1.219 40.781 42.059 -0.098 0.000 1.033 11 L HN -0.005 nan 8.230 nan 0.000 0.450 12 Q N 0.753 120.572 119.800 0.032 0.000 2.431 12 Q HA -0.246 4.093 4.340 -0.000 0.000 0.344 12 Q C 0.317 176.334 176.000 0.029 0.000 1.384 12 Q CA 0.551 56.367 55.803 0.021 0.000 0.984 12 Q CB -1.059 27.695 28.738 0.027 0.000 1.204 12 Q HN 0.500 nan 8.270 nan 0.000 0.392 13 E N 1.272 121.391 120.200 -0.136 0.000 2.349 13 E HA 0.131 4.481 4.350 -0.000 0.000 0.265 13 E C -0.370 176.016 176.600 -0.357 0.000 1.064 13 E CA -0.353 55.761 56.400 -0.475 0.000 0.886 13 E CB 0.699 30.026 29.700 -0.622 0.000 1.036 13 E HN 0.211 nan 8.360 nan 0.000 0.413 14 N N 1.863 120.341 118.700 -0.371 0.000 2.485 14 N HA 0.289 5.029 4.740 -0.000 0.000 0.243 14 N C -0.601 174.687 175.510 -0.370 0.000 0.987 14 N CA -0.252 52.589 53.050 -0.349 0.000 0.940 14 N CB 1.501 39.806 38.487 -0.303 0.000 1.122 14 N HN 0.450 nan 8.380 nan 0.000 0.509 15 A N 2.357 124.971 122.820 -0.344 0.000 2.304 15 A HA 0.582 4.901 4.320 -0.000 0.000 0.271 15 A C -1.010 176.341 177.584 -0.389 0.000 1.091 15 A CA -0.089 51.818 52.037 -0.216 0.000 0.812 15 A CB 0.281 19.206 19.000 -0.126 0.000 1.056 15 A HN 0.596 nan 8.150 nan 0.000 0.489 16 Y N 0.016 120.330 120.300 0.024 0.000 2.331 16 Y HA 0.430 4.980 4.550 0.000 0.000 0.326 16 Y C -0.451 175.442 175.900 -0.012 0.000 1.020 16 Y CA -0.577 57.541 58.100 0.030 0.000 1.136 16 Y CB 1.856 40.321 38.460 0.008 0.000 1.157 16 Y HN 0.584 nan 8.280 nan 0.000 0.444 17 L N 5.198 126.552 121.223 0.219 0.000 2.260 17 L HA 0.677 5.017 4.340 -0.000 0.000 0.289 17 L C -1.138 175.876 176.870 0.240 0.000 1.057 17 L CA -0.368 54.589 54.840 0.196 0.000 0.811 17 L CB 0.490 42.688 42.059 0.232 0.000 1.184 17 L HN 0.430 nan 8.230 nan 0.000 0.429 18 V N 5.126 125.079 119.914 0.064 0.000 2.444 18 V HA 0.373 4.493 4.120 -0.000 0.000 0.294 18 V C -0.053 176.051 176.094 0.017 0.000 1.022 18 V CA -0.810 61.501 62.300 0.019 0.000 0.850 18 V CB 1.518 33.236 31.823 -0.175 0.000 0.992 18 V HN 0.684 nan 8.190 nan 0.000 0.426 19 E N 2.977 123.216 120.200 0.065 0.000 2.290 19 E HA 0.418 4.767 4.350 -0.000 0.000 0.277 19 E C 0.170 176.758 176.600 -0.020 0.000 1.035 19 E CA -0.087 56.334 56.400 0.035 0.000 0.873 19 E CB 1.263 31.007 29.700 0.073 0.000 1.029 19 E HN 0.852 nan 8.360 nan 0.000 0.419 20 T N -0.864 113.663 114.554 -0.044 0.000 2.926 20 T HA 0.394 4.744 4.350 -0.000 0.000 0.289 20 T C 1.244 175.916 174.700 -0.047 0.000 1.054 20 T CA -0.421 61.628 62.100 -0.086 0.000 1.015 20 T CB 1.639 70.431 68.868 -0.127 0.000 1.167 20 T HN 0.381 nan 8.240 nan 0.000 0.526 21 G N -0.216 108.542 108.800 -0.070 0.000 2.485 21 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.221 21 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.221 21 G C 1.003 175.886 174.900 -0.028 0.000 1.115 21 G CA 0.543 45.613 45.100 -0.050 0.000 0.751 21 G HN 0.857 nan 8.290 nan 0.000 0.567 22 E N -0.261 119.938 120.200 -0.003 0.000 2.481 22 E HA 0.393 4.743 4.350 -0.000 0.000 0.198 22 E C 1.000 177.670 176.600 0.116 0.000 1.027 22 E CA 0.144 56.563 56.400 0.033 0.000 0.900 22 E CB 0.541 30.232 29.700 -0.016 0.000 0.993 22 E HN 0.421 nan 8.360 nan 0.000 0.482 23 G N 2.469 111.318 108.800 0.082 0.000 2.440 23 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.684 23 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.684 23 G C -3.133 171.764 174.900 -0.004 0.000 1.309 23 G CA -1.216 43.916 45.100 0.054 0.000 0.931 23 G HN -0.159 nan 8.290 nan 0.000 0.612 24 P HA 0.518 nan 4.420 nan 0.000 0.275 24 P C 0.162 177.306 177.300 -0.261 0.000 1.227 24 P CA -0.096 62.931 63.100 -0.120 0.000 0.781 24 P CB 1.478 33.115 31.700 -0.104 0.000 0.906 25 V N 0.599 120.338 119.914 -0.293 0.000 3.001 25 V HA 0.657 4.777 4.120 -0.000 0.000 0.314 25 V C -0.883 175.059 176.094 -0.252 0.000 1.099 25 V CA -1.277 60.773 62.300 -0.416 0.000 0.989 25 V CB 2.019 33.465 31.823 -0.630 0.000 1.040 25 V HN 0.316 nan 8.190 nan 0.000 0.434 26 L N 3.077 124.164 121.223 -0.225 0.000 2.325 26 L HA 0.685 5.025 4.340 -0.000 0.000 0.281 26 L C -0.605 176.188 176.870 -0.130 0.000 1.004 26 L CA -0.288 54.492 54.840 -0.099 0.000 0.823 26 L CB 1.010 43.072 42.059 0.005 0.000 1.236 26 L HN 0.690 nan 8.230 nan 0.000 0.415 27 I N 4.590 125.099 120.570 -0.102 0.000 2.359 27 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 27 I C -0.303 175.852 176.117 0.064 0.000 0.987 27 I CA -0.790 60.462 61.300 -0.079 0.000 1.225 27 I CB 1.167 39.080 38.000 -0.146 0.000 1.366 27 I HN 0.599 nan 8.210 nan 0.000 0.466 28 D N 5.566 126.025 120.400 0.098 0.000 2.802 28 D HA -0.126 4.513 4.640 -0.000 0.000 0.229 28 D C -2.219 174.092 176.300 0.019 0.000 1.203 28 D CA 0.301 54.370 54.000 0.115 0.000 0.712 28 D CB -0.788 40.156 40.800 0.240 0.000 0.973 28 D HN 0.317 nan 8.370 nan 0.000 0.407 29 P HA 0.140 nan 4.420 nan 0.000 0.263 29 P C 1.222 178.501 177.300 -0.036 0.000 1.601 29 P CA -0.000 63.093 63.100 -0.011 0.000 1.161 29 P CB 0.745 32.461 31.700 0.027 0.000 1.730 30 G N 1.766 110.507 108.800 -0.098 0.000 2.494 30 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.216 30 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.216 30 G C 0.238 175.088 174.900 -0.083 0.000 1.140 30 G CA 0.440 45.463 45.100 -0.128 0.000 0.801 30 G HN 0.452 nan 8.290 nan 0.000 0.536 31 D N -2.172 118.182 120.400 -0.077 0.000 2.769 31 D HA 0.125 4.764 4.640 -0.000 0.000 0.309 31 D C -0.923 175.339 176.300 -0.062 0.000 1.315 31 D CA -0.668 53.302 54.000 -0.051 0.000 0.780 31 D CB -0.108 40.668 40.800 -0.041 0.000 1.312 31 D HN 0.057 nan 8.370 nan 0.000 0.437 32 E N -0.336 119.834 120.200 -0.051 0.000 2.222 32 E HA -0.155 4.194 4.350 -0.000 0.000 0.189 32 E C -1.850 174.699 176.600 -0.085 0.000 1.415 32 E CA 0.384 56.746 56.400 -0.062 0.000 0.689 32 E CB -0.581 29.079 29.700 -0.066 0.000 1.107 32 E HN 0.284 nan 8.360 nan 0.000 0.350 33 P HA -0.270 nan 4.420 nan 0.000 0.218 33 P C 1.443 178.664 177.300 -0.131 0.000 1.148 33 P CA 1.620 64.665 63.100 -0.092 0.000 0.822 33 P CB 0.047 31.717 31.700 -0.051 0.000 0.784 34 E N 1.666 121.804 120.200 -0.102 0.000 2.118 34 E HA -0.217 4.132 4.350 -0.000 0.000 0.195 34 E C 1.716 178.228 176.600 -0.148 0.000 0.992 34 E CA 1.366 57.702 56.400 -0.108 0.000 0.804 34 E CB -0.820 28.837 29.700 -0.072 0.000 0.741 34 E HN 0.277 nan 8.360 nan 0.000 0.458 35 K N 0.403 120.713 120.400 -0.149 0.000 2.097 35 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 35 K C 2.498 178.938 176.600 -0.268 0.000 1.050 35 K CA 1.188 57.374 56.287 -0.167 0.000 0.938 35 K CB -0.113 32.309 32.500 -0.131 0.000 0.718 35 K HN 0.162 nan 8.250 nan 0.000 0.442 36 L N 0.814 121.827 121.223 -0.352 0.000 2.072 36 L HA -0.149 4.191 4.340 -0.000 0.000 0.205 36 L C 2.293 178.485 176.870 -1.131 0.000 1.079 36 L CA 0.879 55.334 54.840 -0.642 0.000 0.752 36 L CB -0.408 41.340 42.059 -0.519 0.000 0.906 36 L HN 0.137 nan 8.230 nan 0.000 0.436 37 L N -0.245 120.547 121.223 -0.718 0.000 2.079 37 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 37 L C 2.883 179.568 176.870 -0.310 0.000 1.081 37 L CA 1.210 55.763 54.840 -0.478 0.000 0.752 37 L CB -0.832 41.122 42.059 -0.175 0.000 0.896 37 L HN 0.262 nan 8.230 nan 0.000 0.433 38 A N 0.048 122.712 122.820 -0.260 0.000 1.902 38 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 38 A C 2.231 179.711 177.584 -0.173 0.000 1.181 38 A CA 1.626 53.565 52.037 -0.164 0.000 0.623 38 A CB -0.651 18.271 19.000 -0.129 0.000 0.818 38 A HN 0.331 nan 8.150 nan 0.000 0.443 39 L N -1.183 119.879 121.223 -0.269 0.000 2.083 39 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 39 L C 2.097 178.897 176.870 -0.116 0.000 1.083 39 L CA 1.894 56.593 54.840 -0.235 0.000 0.752 39 L CB -0.667 41.225 42.059 -0.278 0.000 0.899 39 L HN 0.341 nan 8.230 nan 0.000 0.433 40 F N -0.250 119.612 119.950 -0.146 0.000 2.171 40 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 40 F C 2.725 178.455 175.800 -0.117 0.000 1.090 40 F CA 1.367 59.285 58.000 -0.137 0.000 1.293 40 F CB -1.353 37.589 39.000 -0.097 0.000 1.013 40 F HN 0.279 nan 8.300 nan 0.000 0.486 41 Q N -0.210 119.633 119.800 0.073 0.000 2.079 41 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 41 Q C 2.086 178.078 176.000 -0.013 0.000 0.974 41 Q CA 2.061 57.875 55.803 0.020 0.000 0.840 41 Q CB -0.128 28.607 28.738 -0.004 0.000 0.898 41 Q HN 0.330 nan 8.270 nan 0.000 0.430 42 T N -0.062 114.467 114.554 -0.041 0.000 2.746 42 T HA -0.129 4.220 4.350 -0.000 0.000 0.267 42 T C 1.859 176.522 174.700 -0.062 0.000 1.039 42 T CA 1.817 63.887 62.100 -0.050 0.000 1.142 42 T CB -0.359 68.470 68.868 -0.066 0.000 0.866 42 T HN 0.570 nan 8.240 nan 0.000 0.444 43 T N -1.342 113.144 114.554 -0.114 0.000 3.054 43 T HA 0.340 4.690 4.350 -0.000 0.000 0.259 43 T C 1.905 176.566 174.700 -0.066 0.000 1.092 43 T CA 0.875 62.887 62.100 -0.146 0.000 1.121 43 T CB -0.276 68.361 68.868 -0.385 0.000 0.912 43 T HN 0.517 nan 8.240 nan 0.000 0.489 44 G N 1.402 110.178 108.800 -0.039 0.000 2.155 44 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 44 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 44 G C -0.096 174.778 174.900 -0.043 0.000 0.983 44 G CA 0.330 45.416 45.100 -0.024 0.000 0.676 44 G HN 0.647 nan 8.290 nan 0.000 0.528 45 L N 0.893 122.075 121.223 -0.068 0.000 2.309 45 L HA 0.650 4.990 4.340 -0.000 0.000 0.282 45 L C 0.240 176.967 176.870 -0.239 0.000 1.036 45 L CA -1.187 53.583 54.840 -0.117 0.000 0.806 45 L CB 1.399 43.392 42.059 -0.110 0.000 1.220 45 L HN -0.072 nan 8.230 nan 0.000 0.429 46 I N 4.216 124.610 120.570 -0.293 0.000 2.389 46 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 46 I C -2.087 173.769 176.117 -0.436 0.000 0.999 46 I CA -2.259 58.745 61.300 -0.492 0.000 1.129 46 I CB 1.570 39.393 38.000 -0.294 0.000 1.288 46 I HN 0.312 nan 8.210 nan 0.000 0.444 47 P HA 0.186 nan 4.420 nan 0.000 0.269 47 P C 0.637 177.782 177.300 -0.258 0.000 1.209 47 P CA -0.218 62.658 63.100 -0.373 0.000 0.776 47 P CB 1.532 33.014 31.700 -0.364 0.000 0.876 48 L N 0.379 121.473 121.223 -0.215 0.000 2.375 48 L HA 0.236 4.575 4.340 -0.000 0.000 0.215 48 L C 1.191 178.028 176.870 -0.055 0.000 1.108 48 L CA 0.685 55.472 54.840 -0.089 0.000 0.830 48 L CB -0.124 41.965 42.059 0.050 0.000 0.959 48 L HN 0.472 nan 8.230 nan 0.000 0.457 49 A N -0.394 122.304 122.820 -0.203 0.000 2.609 49 A HA 0.667 4.987 4.320 -0.000 0.000 0.291 49 A C -1.273 176.235 177.584 -0.126 0.000 1.096 49 A CA -0.490 51.502 52.037 -0.074 0.000 0.684 49 A CB 1.239 20.262 19.000 0.038 0.000 1.282 49 A HN -0.033 nan 8.150 nan 0.000 0.412 50 I N 1.193 121.768 120.570 0.009 0.000 2.336 50 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 50 I C -0.870 175.274 176.117 0.045 0.000 0.991 50 I CA -0.348 60.953 61.300 0.000 0.000 1.227 50 I CB 1.304 39.335 38.000 0.051 0.000 1.366 50 I HN 0.445 nan 8.210 nan 0.000 0.466 51 L N 7.331 128.494 121.223 -0.100 0.000 2.341 51 L HA 0.568 4.907 4.340 -0.000 0.000 0.278 51 L C -0.796 176.087 176.870 0.021 0.000 1.005 51 L CA -0.672 54.081 54.840 -0.145 0.000 0.818 51 L CB 1.611 43.205 42.059 -0.776 0.000 1.259 51 L HN 0.404 nan 8.230 nan 0.000 0.418 52 L N 2.247 123.622 121.223 0.254 0.000 2.313 52 L HA 0.334 4.674 4.340 -0.000 0.000 0.283 52 L C 1.336 178.424 176.870 0.364 0.000 1.013 52 L CA -0.406 54.594 54.840 0.268 0.000 0.816 52 L CB 1.945 44.112 42.059 0.179 0.000 1.236 52 L HN 0.744 nan 8.230 nan 0.000 0.419 53 T N -2.082 112.643 114.554 0.285 0.000 2.904 53 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 53 T C 0.524 175.090 174.700 -0.224 0.000 1.059 53 T CA 0.962 63.050 62.100 -0.020 0.000 1.137 53 T CB -0.178 68.691 68.868 0.001 0.000 0.879 53 T HN 0.769 nan 8.240 nan 0.000 0.467 54 H N -1.736 117.160 119.070 -0.290 0.000 2.935 54 H HA 0.578 5.133 4.556 -0.001 0.000 0.297 54 H C -0.989 174.284 175.328 -0.093 0.000 1.423 54 H CA -0.525 55.353 56.048 -0.284 0.000 1.161 54 H CB 1.087 30.555 29.762 -0.491 0.000 1.841 54 H HN 0.098 nan 8.280 nan 0.000 0.506 55 A N 0.970 123.734 122.820 -0.093 0.000 2.610 55 A HA 0.183 4.503 4.320 -0.000 0.000 0.286 55 A C -0.085 177.548 177.584 0.082 0.000 1.306 55 A CA -0.423 51.656 52.037 0.070 0.000 0.942 55 A CB -1.019 18.137 19.000 0.259 0.000 1.112 55 A HN 0.655 nan 8.150 nan 0.000 0.527 56 H N -0.812 118.183 119.070 -0.125 0.000 2.815 56 H HA 0.151 4.707 4.556 -0.000 0.000 0.350 56 H C 1.265 176.546 175.328 -0.079 0.000 1.080 56 H CA 0.154 56.174 56.048 -0.047 0.000 1.433 56 H CB 0.501 30.258 29.762 -0.009 0.000 1.432 56 H HN 0.589 nan 8.280 nan 0.000 0.592 57 F N 1.434 121.431 119.950 0.078 0.000 2.202 57 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 57 F C 1.758 177.539 175.800 -0.031 0.000 1.082 57 F CA 1.002 58.989 58.000 -0.022 0.000 1.313 57 F CB -0.171 38.777 39.000 -0.087 0.000 1.024 57 F HN 0.524 nan 8.300 nan 0.000 0.495 58 D N -0.993 118.927 120.400 -0.801 0.000 2.363 58 D HA -0.173 4.467 4.640 -0.000 0.000 0.220 58 D C 1.249 177.334 176.300 -0.359 0.000 0.994 58 D CA 0.978 54.622 54.000 -0.594 0.000 0.890 58 D CB -1.089 39.271 40.800 -0.732 0.000 0.906 58 D HN 0.570 nan 8.370 nan 0.000 0.530 59 H N -0.085 118.845 119.070 -0.233 0.000 2.705 59 H HA 0.164 4.720 4.556 -0.001 0.000 0.269 59 H C 1.460 176.739 175.328 -0.083 0.000 0.998 59 H CA 0.532 56.477 56.048 -0.171 0.000 1.193 59 H CB 1.569 31.155 29.762 -0.293 0.000 1.485 59 H HN 0.165 nan 8.280 nan 0.000 0.521 60 V N -3.728 116.205 119.914 0.033 0.000 3.382 60 V HA 0.405 4.525 4.120 -0.000 0.000 0.296 60 V C 1.956 178.053 176.094 0.006 0.000 1.529 60 V CA 0.573 62.899 62.300 0.043 0.000 1.048 60 V CB 0.305 32.154 31.823 0.044 0.000 0.878 60 V HN 0.184 nan 8.190 nan 0.000 0.442 61 G N 0.978 109.783 108.800 0.009 0.000 2.498 61 G HA2 0.076 4.036 3.960 -0.000 0.000 0.219 61 G HA3 0.076 4.036 3.960 -0.000 0.000 0.219 61 G C 1.161 176.059 174.900 -0.003 0.000 1.119 61 G CA 1.096 46.205 45.100 0.015 0.000 0.766 61 G HN 1.025 nan 8.290 nan 0.000 0.552 62 A N -0.451 122.365 122.820 -0.008 0.000 2.470 62 A HA 0.570 4.889 4.320 -0.000 0.000 0.251 62 A C 2.010 179.603 177.584 0.016 0.000 1.245 62 A CA 0.225 52.258 52.037 -0.007 0.000 0.932 62 A CB 0.352 19.337 19.000 -0.026 0.000 1.037 62 A HN 0.101 nan 8.150 nan 0.000 0.522 63 V N 0.219 120.149 119.914 0.028 0.000 2.295 63 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 63 V C 3.057 179.179 176.094 0.046 0.000 1.049 63 V CA 2.198 64.533 62.300 0.058 0.000 1.024 63 V CB -1.175 30.711 31.823 0.104 0.000 0.648 63 V HN 0.590 nan 8.190 nan 0.000 0.447 64 A N 1.287 124.118 122.820 0.019 0.000 1.859 64 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 64 A C 0.795 178.390 177.584 0.019 0.000 1.198 64 A CA 2.441 54.487 52.037 0.014 0.000 0.629 64 A CB -2.152 16.843 19.000 -0.008 0.000 0.830 64 A HN 0.580 nan 8.150 nan 0.000 0.446 65 P HA -0.099 nan 4.420 nan 0.000 0.220 65 P C 1.248 178.567 177.300 0.031 0.000 1.148 65 P CA 0.818 63.927 63.100 0.015 0.000 0.803 65 P CB -0.086 31.616 31.700 0.003 0.000 0.782 66 L N -0.947 120.304 121.223 0.046 0.000 2.209 66 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 66 L C 2.677 179.584 176.870 0.061 0.000 1.094 66 L CA 1.143 56.029 54.840 0.077 0.000 0.790 66 L CB -1.428 40.697 42.059 0.109 0.000 0.932 66 L HN -0.201 nan 8.230 nan 0.000 0.447 67 V N -0.618 119.325 119.914 0.049 0.000 2.358 67 V HA -0.270 3.849 4.120 -0.000 0.000 0.246 67 V C 2.525 178.637 176.094 0.030 0.000 1.047 67 V CA 1.649 63.973 62.300 0.039 0.000 1.035 67 V CB -0.401 31.449 31.823 0.045 0.000 0.658 67 V HN 0.503 nan 8.190 nan 0.000 0.452 68 E N 0.218 120.435 120.200 0.028 0.000 2.058 68 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 68 E C 2.231 178.844 176.600 0.022 0.000 0.997 68 E CA 1.647 58.060 56.400 0.021 0.000 0.801 68 E CB -0.157 29.553 29.700 0.017 0.000 0.746 68 E HN 0.566 nan 8.360 nan 0.000 0.450 69 A N 0.242 123.080 122.820 0.030 0.000 1.929 69 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 69 A C 1.959 179.560 177.584 0.029 0.000 1.176 69 A CA 0.930 52.987 52.037 0.034 0.000 0.628 69 A CB -0.050 18.981 19.000 0.051 0.000 0.816 69 A HN 0.287 nan 8.150 nan 0.000 0.444 70 L N -1.949 119.290 121.223 0.027 0.000 2.817 70 L HA 0.187 4.527 4.340 -0.000 0.000 0.248 70 L C 0.045 176.915 176.870 -0.001 0.000 1.133 70 L CA 0.164 55.008 54.840 0.007 0.000 0.935 70 L CB 0.253 42.306 42.059 -0.009 0.000 1.266 70 L HN 0.310 nan 8.230 nan 0.000 0.535 71 D N 1.877 122.282 120.400 0.008 0.000 2.735 71 D HA -0.195 4.444 4.640 -0.000 0.000 0.235 71 D C -0.457 175.846 176.300 0.005 0.000 1.175 71 D CA 0.615 54.619 54.000 0.007 0.000 0.683 71 D CB -0.730 40.072 40.800 0.004 0.000 1.008 71 D HN 0.146 nan 8.370 nan 0.000 0.416 72 L N 1.127 122.355 121.223 0.009 0.000 2.292 72 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 72 L C -1.391 175.489 176.870 0.016 0.000 1.065 72 L CA -1.832 53.014 54.840 0.009 0.000 0.806 72 L CB 0.873 42.933 42.059 0.002 0.000 1.175 72 L HN 0.062 nan 8.230 nan 0.000 0.431 73 P HA 0.076 nan 4.420 nan 0.000 0.269 73 P C -0.854 176.438 177.300 -0.014 0.000 1.215 73 P CA -0.176 62.905 63.100 -0.031 0.000 0.780 73 P CB 1.051 32.731 31.700 -0.033 0.000 0.898 74 V N 3.166 123.017 119.914 -0.104 0.000 2.444 74 V HA 0.288 4.408 4.120 -0.000 0.000 0.294 74 V C -0.515 175.493 176.094 -0.143 0.000 1.022 74 V CA -0.542 61.742 62.300 -0.027 0.000 0.850 74 V CB 0.797 32.628 31.823 0.014 0.000 0.992 74 V HN 0.389 nan 8.190 nan 0.000 0.426 75 Y N 5.159 125.464 120.300 0.007 0.000 2.342 75 Y HA 0.782 5.332 4.550 0.000 0.000 0.334 75 Y C -0.153 175.769 175.900 0.036 0.000 1.067 75 Y CA -0.657 57.462 58.100 0.031 0.000 1.128 75 Y CB 1.863 40.382 38.460 0.097 0.000 1.200 75 Y HN 0.558 nan 8.280 nan 0.000 0.464 76 L N 2.892 124.191 121.223 0.127 0.000 2.513 76 L HA 0.342 4.682 4.340 -0.000 0.000 0.261 76 L C -1.177 175.726 176.870 0.054 0.000 0.945 76 L CA -0.599 54.274 54.840 0.056 0.000 0.848 76 L CB 1.570 43.534 42.059 -0.158 0.000 1.334 76 L HN 0.647 nan 8.230 nan 0.000 0.407 77 H N 5.324 124.405 119.070 0.018 0.000 2.886 77 H HA 0.183 4.739 4.556 -0.001 0.000 0.329 77 H C -1.925 173.378 175.328 -0.043 0.000 1.044 77 H CA -0.802 55.235 56.048 -0.019 0.000 1.456 77 H CB 1.652 31.402 29.762 -0.020 0.000 1.464 77 H HN 0.485 nan 8.280 nan 0.000 0.573 78 P HA -0.170 nan 4.420 nan 0.000 0.217 78 P C 1.615 178.938 177.300 0.039 0.000 1.148 78 P CA 1.154 64.173 63.100 -0.135 0.000 0.828 78 P CB 0.173 31.736 31.700 -0.229 0.000 0.783 79 L N -1.349 120.014 121.223 0.234 0.000 2.456 79 L HA -0.095 4.245 4.340 -0.000 0.000 0.224 79 L C 1.192 178.159 176.870 0.162 0.000 1.148 79 L CA 1.075 56.038 54.840 0.204 0.000 0.825 79 L CB -0.643 41.553 42.059 0.228 0.000 0.937 79 L HN -0.080 nan 8.230 nan 0.000 0.450 80 D N -0.740 119.758 120.400 0.163 0.000 2.340 80 D HA 0.010 4.649 4.640 -0.000 0.000 0.217 80 D C 1.765 178.144 176.300 0.132 0.000 1.081 80 D CA 0.057 54.136 54.000 0.131 0.000 0.842 80 D CB 0.511 41.383 40.800 0.120 0.000 0.934 80 D HN 0.050 nan 8.370 nan 0.000 0.511 81 L N 1.261 122.540 121.223 0.094 0.000 2.012 81 L HA -0.041 4.298 4.340 -0.000 0.000 0.210 81 L C -0.954 176.011 176.870 0.158 0.000 1.073 81 L CA 2.076 56.974 54.840 0.097 0.000 0.748 81 L CB -1.118 40.961 42.059 0.033 0.000 0.891 81 L HN -0.024 nan 8.230 nan 0.000 0.431 82 P HA -0.177 nan 4.420 nan 0.000 0.215 82 P C 2.109 179.496 177.300 0.145 0.000 1.153 82 P CA 1.544 64.717 63.100 0.121 0.000 0.853 82 P CB -0.042 31.717 31.700 0.098 0.000 0.788 83 L N -2.688 118.635 121.223 0.166 0.000 2.046 83 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 83 L C 2.580 179.572 176.870 0.204 0.000 1.077 83 L CA 1.525 56.480 54.840 0.191 0.000 0.747 83 L CB -0.998 41.190 42.059 0.214 0.000 0.896 83 L HN -0.042 nan 8.230 nan 0.000 0.432 84 Y N 1.117 121.468 120.300 0.084 0.000 2.128 84 Y HA -0.289 4.261 4.550 -0.000 0.000 0.284 84 Y C 2.493 178.431 175.900 0.064 0.000 1.154 84 Y CA 1.878 60.020 58.100 0.070 0.000 1.149 84 Y CB -0.057 38.436 38.460 0.054 0.000 0.976 84 Y HN 0.187 nan 8.280 nan 0.000 0.505 85 E N -1.206 119.113 120.200 0.199 0.000 2.274 85 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 85 E C 1.715 178.337 176.600 0.037 0.000 0.996 85 E CA 0.753 57.214 56.400 0.101 0.000 0.840 85 E CB -0.212 29.565 29.700 0.129 0.000 0.772 85 E HN 0.543 nan 8.360 nan 0.000 0.491 86 G N 0.038 108.872 108.800 0.057 0.000 3.502 86 G HA2 0.261 4.221 3.960 -0.000 0.000 0.267 86 G HA3 0.261 4.221 3.960 -0.000 0.000 0.267 86 G C 1.213 176.137 174.900 0.040 0.000 1.090 86 G CA 0.356 45.484 45.100 0.046 0.000 0.795 86 G HN 0.212 nan 8.290 nan 0.000 0.535 87 A N 1.943 124.773 122.820 0.017 0.000 1.902 87 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 87 A C 2.184 179.775 177.584 0.012 0.000 1.181 87 A CA 1.993 54.059 52.037 0.047 0.000 0.623 87 A CB -0.274 18.724 19.000 -0.002 0.000 0.818 87 A HN 0.423 nan 8.150 nan 0.000 0.443 88 D N 0.730 121.109 120.400 -0.035 0.000 2.149 88 D HA -0.194 4.446 4.640 -0.000 0.000 0.198 88 D C 1.763 178.022 176.300 -0.069 0.000 0.990 88 D CA 1.532 55.499 54.000 -0.055 0.000 0.839 88 D CB -0.755 40.016 40.800 -0.049 0.000 0.948 88 D HN 0.494 nan 8.370 nan 0.000 0.460 89 L N 0.292 121.492 121.223 -0.038 0.000 2.109 89 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 89 L C 2.913 179.761 176.870 -0.036 0.000 1.086 89 L CA 0.891 55.713 54.840 -0.030 0.000 0.760 89 L CB -0.508 41.551 42.059 -0.000 0.000 0.910 89 L HN 0.047 nan 8.230 nan 0.000 0.437 90 A N 0.517 123.326 122.820 -0.019 0.000 1.902 90 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 90 A C 2.571 179.991 177.584 -0.274 0.000 1.181 90 A CA 1.799 53.836 52.037 -0.001 0.000 0.623 90 A CB -0.709 18.375 19.000 0.140 0.000 0.818 90 A HN 0.375 nan 8.150 nan 0.000 0.443 91 A N -0.633 121.849 122.820 -0.564 0.000 1.902 91 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 91 A C 2.322 179.627 177.584 -0.466 0.000 1.181 91 A CA 1.838 53.231 52.037 -1.073 0.000 0.623 91 A CB -0.556 18.025 19.000 -0.699 0.000 0.818 91 A HN 0.377 nan 8.150 nan 0.000 0.443 92 R N -0.948 119.418 120.500 -0.223 0.000 2.120 92 R HA -0.002 4.338 4.340 -0.000 0.000 0.234 92 R C 2.577 178.850 176.300 -0.044 0.000 1.123 92 R CA 1.252 57.291 56.100 -0.102 0.000 0.975 92 R CB -1.577 28.684 30.300 -0.065 0.000 0.866 92 R HN 0.777 nan 8.270 nan 0.000 0.446 93 A N -1.071 121.742 122.820 -0.012 0.000 2.019 93 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 93 A C 1.636 179.261 177.584 0.067 0.000 1.164 93 A CA 1.261 53.324 52.037 0.043 0.000 0.644 93 A CB -0.559 18.497 19.000 0.094 0.000 0.805 93 A HN 0.666 nan 8.150 nan 0.000 0.449 94 W N -1.107 120.089 121.300 -0.174 0.000 3.290 94 W HA 0.391 5.051 4.660 -0.000 0.000 0.287 94 W C 1.565 178.027 176.519 -0.095 0.000 1.288 94 W CA 0.473 57.752 57.345 -0.110 0.000 1.725 94 W CB -0.197 29.204 29.460 -0.099 0.000 1.103 94 W HN 0.556 nan 8.180 nan 0.000 0.670 95 G N 0.304 109.144 108.800 0.066 0.000 2.136 95 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 95 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 95 G C -0.051 174.858 174.900 0.015 0.000 0.989 95 G CA 0.106 45.221 45.100 0.025 0.000 0.682 95 G HN 0.189 nan 8.290 nan 0.000 0.522 96 L N -0.572 120.635 121.223 -0.026 0.000 2.298 96 L HA 0.934 5.273 4.340 -0.000 0.000 0.268 96 L C 0.465 177.276 176.870 -0.098 0.000 1.010 96 L CA -0.767 54.043 54.840 -0.051 0.000 0.812 96 L CB 2.069 44.098 42.059 -0.050 0.000 1.331 96 L HN 0.416 nan 8.230 nan 0.000 0.450 97 A N 1.570 124.351 122.820 -0.064 0.000 2.408 97 A HA 0.796 5.116 4.320 -0.000 0.000 0.295 97 A C -1.046 176.518 177.584 -0.034 0.000 1.040 97 A CA -0.374 51.628 52.037 -0.059 0.000 0.707 97 A CB 1.276 20.255 19.000 -0.035 0.000 1.235 97 A HN 0.639 nan 8.150 nan 0.000 0.418 98 I N 0.164 120.711 120.570 -0.038 0.000 2.828 98 I HA 0.805 4.975 4.170 -0.000 0.000 0.302 98 I C -2.618 173.484 176.117 -0.024 0.000 1.101 98 I CA -2.597 58.697 61.300 -0.010 0.000 1.031 98 I CB 2.335 40.353 38.000 0.030 0.000 1.231 98 I HN 0.363 nan 8.210 nan 0.000 0.427 99 P HA 0.080 nan 4.420 nan 0.000 0.271 99 P C -0.912 176.360 177.300 -0.047 0.000 1.216 99 P CA -0.246 62.837 63.100 -0.028 0.000 0.771 99 P CB 0.777 32.464 31.700 -0.020 0.000 0.864 100 K N 4.410 124.779 120.400 -0.052 0.000 2.472 100 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 100 K C -2.049 174.481 176.600 -0.116 0.000 1.028 100 K CA -1.159 55.079 56.287 -0.082 0.000 1.045 100 K CB -0.379 32.087 32.500 -0.056 0.000 0.902 100 K HN 0.313 nan 8.250 nan 0.000 0.478 101 P HA 0.079 nan 4.420 nan 0.000 0.268 101 P C -2.512 174.698 177.300 -0.149 0.000 1.205 101 P CA -1.015 61.892 63.100 -0.321 0.000 0.771 101 P CB 0.404 31.534 31.700 -0.952 0.000 0.858 102 P HA 0.322 nan 4.420 nan 0.000 0.282 102 P C -0.883 176.557 177.300 0.234 0.000 1.259 102 P CA -0.254 62.913 63.100 0.112 0.000 0.826 102 P CB 1.121 32.867 31.700 0.076 0.000 1.064 103 L N 1.748 123.061 121.223 0.149 0.000 2.322 103 L HA 0.549 4.889 4.340 -0.000 0.000 0.269 103 L C -1.462 175.435 176.870 0.045 0.000 1.012 103 L CA -1.860 53.045 54.840 0.108 0.000 0.815 103 L CB 1.165 43.279 42.059 0.092 0.000 1.295 103 L HN 0.387 nan 8.230 nan 0.000 0.438 104 P HA 0.398 nan 4.420 nan 0.000 0.278 104 P C -1.194 176.065 177.300 -0.069 0.000 1.266 104 P CA -0.370 62.714 63.100 -0.026 0.000 0.807 104 P CB 1.508 33.181 31.700 -0.044 0.000 1.094 105 V N -1.966 117.867 119.914 -0.134 0.000 2.919 105 V HA 0.647 4.767 4.120 -0.000 0.000 0.316 105 V C -0.003 175.952 176.094 -0.232 0.000 1.077 105 V CA -1.213 60.955 62.300 -0.221 0.000 0.977 105 V CB 1.757 33.365 31.823 -0.359 0.000 1.039 105 V HN 0.431 nan 8.190 nan 0.000 0.441 106 R N 2.439 122.736 120.500 -0.340 0.000 2.428 106 R HA 0.562 4.902 4.340 -0.000 0.000 0.294 106 R C -2.647 173.543 176.300 -0.182 0.000 1.000 106 R CA -1.749 54.138 56.100 -0.356 0.000 0.960 106 R CB 1.675 31.519 30.300 -0.760 0.000 1.076 106 R HN 0.587 nan 8.270 nan 0.000 0.475 107 P HA 0.194 nan 4.420 nan 0.000 0.282 107 P C -0.711 176.643 177.300 0.091 0.000 1.249 107 P CA -0.256 62.821 63.100 -0.039 0.000 0.806 107 P CB 0.931 32.578 31.700 -0.088 0.000 0.984 108 L N 1.428 122.690 121.223 0.065 0.000 2.334 108 L HA 0.627 4.967 4.340 -0.000 0.000 0.270 108 L C 0.646 177.509 176.870 -0.012 0.000 1.018 108 L CA -0.528 54.390 54.840 0.130 0.000 0.811 108 L CB 1.377 43.574 42.059 0.231 0.000 1.271 108 L HN 0.446 nan 8.230 nan 0.000 0.443 109 E N 0.361 120.606 120.200 0.075 0.000 2.390 109 E HA 0.149 4.499 4.350 -0.000 0.000 0.280 109 E C -1.440 175.237 176.600 0.129 0.000 0.992 109 E CA -0.839 55.599 56.400 0.062 0.000 0.790 109 E CB 1.937 31.632 29.700 -0.009 0.000 1.248 109 E HN 0.497 nan 8.360 nan 0.000 0.447 110 E N 1.145 121.436 120.200 0.151 0.000 2.820 110 E HA 0.091 4.441 4.350 -0.000 0.000 0.251 110 E C 0.733 177.390 176.600 0.094 0.000 0.944 110 E CA 2.279 58.756 56.400 0.129 0.000 0.955 110 E CB -0.008 29.770 29.700 0.130 0.000 0.904 110 E HN 0.787 nan 8.360 nan 0.000 0.513 111 G N 3.730 112.587 108.800 0.095 0.000 2.217 111 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.246 111 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.246 111 G C 0.478 175.430 174.900 0.086 0.000 0.990 111 G CA 0.157 45.308 45.100 0.084 0.000 0.627 111 G HN 0.665 nan 8.290 nan 0.000 0.522 112 M N 0.833 120.490 119.600 0.095 0.000 2.251 112 M HA 0.486 4.966 4.480 -0.000 0.000 0.343 112 M C 0.423 176.791 176.300 0.113 0.000 1.245 112 M CA 0.335 55.692 55.300 0.095 0.000 1.061 112 M CB 0.309 32.974 32.600 0.110 0.000 1.723 112 M HN 0.217 nan 8.290 nan 0.000 0.449 113 R N 5.363 125.910 120.500 0.078 0.000 2.387 113 R HA 0.723 5.063 4.340 -0.000 0.000 0.314 113 R C -1.349 174.966 176.300 0.025 0.000 0.958 113 R CA -0.408 55.734 56.100 0.071 0.000 0.846 113 R CB 1.239 31.557 30.300 0.030 0.000 1.147 113 R HN 0.734 nan 8.270 nan 0.000 0.447 114 L N -0.186 121.070 121.223 0.055 0.000 2.513 114 L HA 0.584 4.924 4.340 -0.000 0.000 0.261 114 L C -0.917 175.990 176.870 0.062 0.000 0.945 114 L CA -0.948 53.853 54.840 -0.065 0.000 0.848 114 L CB 1.467 43.464 42.059 -0.103 0.000 1.334 114 L HN 0.677 nan 8.230 nan 0.000 0.407 115 F N 2.683 122.565 119.950 -0.113 0.000 3.079 115 F HA -0.125 4.402 4.527 -0.000 0.000 0.274 115 F C 1.611 177.185 175.800 -0.378 0.000 0.940 115 F CA 1.672 59.560 58.000 -0.188 0.000 0.932 115 F CB -1.629 37.281 39.000 -0.150 0.000 0.891 115 F HN 1.166 nan 8.300 nan 0.000 0.722 116 G N -2.055 106.633 108.800 -0.187 0.000 2.162 116 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 116 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 116 G C 0.079 174.794 174.900 -0.308 0.000 0.976 116 G CA 0.056 44.992 45.100 -0.274 0.000 0.655 116 G HN 0.424 nan 8.290 nan 0.000 0.533 117 F N 0.404 120.396 119.950 0.071 0.000 2.425 117 F HA 0.627 5.154 4.527 0.000 0.000 0.331 117 F C 0.629 176.509 175.800 0.134 0.000 1.085 117 F CA -0.965 57.112 58.000 0.129 0.000 1.028 117 F CB 1.560 40.703 39.000 0.238 0.000 1.177 117 F HN 0.091 nan 8.300 nan 0.000 0.487 118 Q N 1.960 121.983 119.800 0.371 0.000 2.278 118 Q HA 0.493 4.832 4.340 -0.000 0.000 0.257 118 Q C -1.365 174.819 176.000 0.307 0.000 0.928 118 Q CA -0.601 55.377 55.803 0.291 0.000 0.932 118 Q CB 1.404 30.303 28.738 0.269 0.000 1.221 118 Q HN 0.553 nan 8.270 nan 0.000 0.434 119 V N 6.271 126.322 119.914 0.228 0.000 2.432 119 V HA 0.228 4.348 4.120 -0.000 0.000 0.271 119 V C -0.066 176.077 176.094 0.082 0.000 1.046 119 V CA -0.280 62.099 62.300 0.130 0.000 0.945 119 V CB 0.656 32.566 31.823 0.145 0.000 0.992 119 V HN 0.677 nan 8.190 nan 0.000 0.471 120 L N 4.986 126.214 121.223 0.009 0.000 2.305 120 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 120 L C 0.180 177.044 176.870 -0.010 0.000 1.013 120 L CA -0.500 54.342 54.840 0.003 0.000 0.819 120 L CB 1.159 43.196 42.059 -0.037 0.000 1.227 120 L HN 0.647 nan 8.230 nan 0.000 0.417 121 H N 5.672 124.695 119.070 -0.077 0.000 2.723 121 H HA 0.383 4.938 4.556 -0.001 0.000 0.294 121 H C -1.125 174.119 175.328 -0.140 0.000 1.079 121 H CA -0.429 55.531 56.048 -0.146 0.000 1.411 121 H CB 0.899 30.569 29.762 -0.154 0.000 1.439 121 H HN 0.552 nan 8.280 nan 0.000 0.474 122 L N 9.240 130.184 121.223 -0.465 0.000 2.480 122 L HA 0.272 4.612 4.340 -0.000 0.000 0.253 122 L C -2.401 174.215 176.870 -0.424 0.000 1.324 122 L CA -1.726 52.873 54.840 -0.401 0.000 0.916 122 L CB 1.551 43.461 42.059 -0.249 0.000 1.160 122 L HN 0.544 nan 8.230 nan 0.000 0.503 123 P HA 0.373 nan 4.420 nan 0.000 0.275 123 P C 0.606 177.772 177.300 -0.222 0.000 1.266 123 P CA 0.383 63.289 63.100 -0.323 0.000 0.793 123 P CB 1.949 33.472 31.700 -0.296 0.000 1.074 124 G N -0.540 108.184 108.800 -0.125 0.000 3.465 124 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.196 124 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.196 124 G C 1.111 176.012 174.900 0.002 0.000 1.170 124 G CA 0.496 45.550 45.100 -0.077 0.000 0.887 124 G HN 0.650 nan 8.290 nan 0.000 0.444 125 H N 1.588 120.565 119.070 -0.155 0.000 2.431 125 H HA 0.509 5.065 4.556 -0.000 0.000 0.295 125 H C 1.288 176.632 175.328 0.027 0.000 1.038 125 H CA 2.247 58.251 56.048 -0.074 0.000 1.360 125 H CB 0.274 29.879 29.762 -0.261 0.000 1.433 125 H HN 0.783 nan 8.280 nan 0.000 0.536 126 S N -1.650 114.007 115.700 -0.072 0.000 2.579 126 S HA 0.322 4.792 4.470 -0.000 0.000 0.272 126 S C -2.450 172.157 174.600 0.011 0.000 1.141 126 S CA -1.223 56.936 58.200 -0.068 0.000 0.843 126 S CB 2.163 65.235 63.200 -0.212 0.000 1.122 126 S HN -0.063 nan 8.310 nan 0.000 0.468 127 P HA 0.151 nan 4.420 nan 0.000 0.221 127 P C 1.051 178.444 177.300 0.155 0.000 1.150 127 P CA 1.258 64.407 63.100 0.083 0.000 0.800 127 P CB -0.190 31.568 31.700 0.097 0.000 0.787 128 G N -1.642 107.233 108.800 0.126 0.000 3.605 128 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.277 128 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.277 128 G C -0.016 174.917 174.900 0.056 0.000 1.093 128 G CA 0.013 45.169 45.100 0.093 0.000 0.821 128 G HN 0.243 nan 8.290 nan 0.000 0.532 129 H N 1.207 120.241 119.070 -0.060 0.000 2.803 129 H HA 0.325 4.881 4.556 -0.001 0.000 0.330 129 H C -0.065 175.172 175.328 -0.152 0.000 1.057 129 H CA 0.442 56.421 56.048 -0.115 0.000 1.458 129 H CB 1.497 31.131 29.762 -0.214 0.000 1.470 129 H HN 0.142 nan 8.280 nan 0.000 0.560 130 V N 2.127 121.965 119.914 -0.126 0.000 3.046 130 V HA 0.901 5.021 4.120 -0.000 0.000 0.316 130 V C -0.514 175.414 176.094 -0.276 0.000 1.104 130 V CA -0.754 61.430 62.300 -0.193 0.000 1.006 130 V CB 1.550 33.171 31.823 -0.336 0.000 1.058 130 V HN 0.910 nan 8.190 nan 0.000 0.440 131 A N 1.700 124.336 122.820 -0.308 0.000 2.355 131 A HA 0.901 5.221 4.320 -0.000 0.000 0.324 131 A C -1.176 176.167 177.584 -0.403 0.000 1.117 131 A CA -0.506 51.373 52.037 -0.264 0.000 0.785 131 A CB 1.115 20.061 19.000 -0.089 0.000 1.254 131 A HN 0.826 nan 8.150 nan 0.000 0.453 132 F N 1.753 121.714 119.950 0.018 0.000 2.332 132 F HA 0.374 4.901 4.527 -0.001 0.000 0.368 132 F C -0.396 175.506 175.800 0.170 0.000 1.110 132 F CA -0.305 57.645 58.000 -0.083 0.000 1.087 132 F CB 0.919 39.508 39.000 -0.684 0.000 1.235 132 F HN 0.568 nan 8.300 nan 0.000 0.470 133 Y N 3.490 123.980 120.300 0.317 0.000 2.328 133 Y HA 0.383 4.933 4.550 -0.001 0.000 0.337 133 Y C -0.670 175.503 175.900 0.454 0.000 1.008 133 Y CA -1.611 56.675 58.100 0.311 0.000 1.129 133 Y CB 0.928 39.482 38.460 0.156 0.000 1.185 133 Y HN 0.522 nan 8.280 nan 0.000 0.476 134 D N 8.620 129.046 120.400 0.044 0.000 2.472 134 D HA 0.359 4.999 4.640 -0.000 0.000 0.234 134 D C -2.316 173.660 176.300 -0.541 0.000 1.088 134 D CA -2.672 51.251 54.000 -0.128 0.000 0.882 134 D CB 1.820 42.715 40.800 0.160 0.000 1.037 134 D HN 0.304 nan 8.370 nan 0.000 0.520 135 P HA -0.020 nan 4.420 nan 0.000 0.221 135 P C 1.115 178.296 177.300 -0.198 0.000 1.150 135 P CA 1.100 63.865 63.100 -0.558 0.000 0.800 135 P CB 0.325 31.820 31.700 -0.341 0.000 0.787 136 E N 0.235 120.341 120.200 -0.157 0.000 2.046 136 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 136 E C 2.228 178.797 176.600 -0.052 0.000 0.982 136 E CA 1.382 57.732 56.400 -0.083 0.000 0.800 136 E CB -2.003 27.648 29.700 -0.081 0.000 0.756 136 E HN 0.311 nan 8.360 nan 0.000 0.449 137 G N -1.262 107.509 108.800 -0.048 0.000 2.920 137 G HA2 0.365 4.324 3.960 -0.000 0.000 0.208 137 G HA3 0.365 4.324 3.960 -0.000 0.000 0.208 137 G C 1.104 176.017 174.900 0.021 0.000 1.159 137 G CA 0.688 45.788 45.100 0.001 0.000 0.784 137 G HN 1.468 nan 8.290 nan 0.000 0.535 138 A N -0.867 121.953 122.820 -0.000 0.000 2.560 138 A HA -0.173 4.147 4.320 -0.000 0.000 0.299 138 A C 0.269 177.901 177.584 0.080 0.000 1.484 138 A CA 1.266 53.334 52.037 0.051 0.000 0.749 138 A CB -1.877 17.151 19.000 0.046 0.000 1.072 138 A HN 0.517 nan 8.150 nan 0.000 0.426 139 Q N -1.476 118.385 119.800 0.103 0.000 2.359 139 Q HA 0.710 5.050 4.340 -0.000 0.000 0.274 139 Q C -1.089 175.012 176.000 0.167 0.000 1.074 139 Q CA -0.573 55.285 55.803 0.091 0.000 0.810 139 Q CB 2.914 31.741 28.738 0.148 0.000 1.342 139 Q HN 0.840 nan 8.270 nan 0.000 0.427 140 V N 3.127 123.042 119.914 0.002 0.000 2.623 140 V HA 0.506 4.626 4.120 -0.000 0.000 0.304 140 V C -1.811 174.159 176.094 -0.207 0.000 1.054 140 V CA -0.475 61.866 62.300 0.069 0.000 0.882 140 V CB 1.272 33.180 31.823 0.142 0.000 1.002 140 V HN 0.675 nan 8.190 nan 0.000 0.424 141 F N 5.341 125.350 119.950 0.098 0.000 2.334 141 F HA 0.364 4.890 4.527 -0.001 0.000 0.365 141 F C 1.280 177.118 175.800 0.063 0.000 1.124 141 F CA -0.154 57.854 58.000 0.014 0.000 1.166 141 F CB 1.449 40.383 39.000 -0.111 0.000 1.355 141 F HN 0.597 nan 8.300 nan 0.000 0.532 142 S N 0.608 116.391 115.700 0.139 0.000 2.575 142 S HA 0.465 4.935 4.470 -0.000 0.000 0.237 142 S C 1.306 176.005 174.600 0.164 0.000 0.975 142 S CA -0.157 58.092 58.200 0.082 0.000 0.960 142 S CB -0.221 62.960 63.200 -0.033 0.000 0.822 142 S HN 0.950 nan 8.310 nan 0.000 0.472 143 G N 3.060 112.015 108.800 0.258 0.000 2.672 143 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.324 143 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.324 143 G C 0.006 175.047 174.900 0.236 0.000 1.286 143 G CA 0.892 46.194 45.100 0.337 0.000 1.004 143 G HN 0.493 nan 8.290 nan 0.000 0.548 144 D N 0.861 121.356 120.400 0.158 0.000 2.342 144 D HA 0.349 4.988 4.640 -0.000 0.000 0.221 144 D C 2.371 178.151 176.300 -0.866 0.000 1.101 144 D CA -0.022 53.791 54.000 -0.311 0.000 0.837 144 D CB 0.216 40.781 40.800 -0.392 0.000 0.938 144 D HN 0.328 nan 8.370 nan 0.000 0.508 145 L N -0.387 120.403 121.223 -0.721 0.000 1.994 145 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 145 L C 0.637 177.093 176.870 -0.691 0.000 1.071 145 L CA 1.015 55.444 54.840 -0.684 0.000 0.745 145 L CB 0.030 41.790 42.059 -0.497 0.000 0.892 145 L HN 0.081 nan 8.230 nan 0.000 0.431 146 L N -0.859 119.960 121.223 -0.674 0.000 2.439 146 L HA 0.492 4.832 4.340 -0.000 0.000 0.270 146 L C -1.081 175.512 176.870 -0.462 0.000 0.972 146 L CA -0.271 54.261 54.840 -0.514 0.000 0.836 146 L CB 1.441 43.342 42.059 -0.263 0.000 1.255 146 L HN -0.253 nan 8.230 nan 0.000 0.404 147 F N 2.069 122.004 119.950 -0.026 0.000 2.509 147 F HA 0.625 5.152 4.527 -0.000 0.000 0.334 147 F C 0.373 176.189 175.800 0.026 0.000 1.060 147 F CA -1.017 56.995 58.000 0.019 0.000 0.997 147 F CB 0.656 39.673 39.000 0.029 0.000 1.271 147 F HN 0.379 nan 8.300 nan 0.000 0.488 148 R N 0.849 121.504 120.500 0.258 0.000 2.413 148 R HA 0.399 4.739 4.340 -0.000 0.000 0.333 148 R C 0.721 177.118 176.300 0.162 0.000 1.074 148 R CA 0.810 57.003 56.100 0.154 0.000 0.982 148 R CB -0.782 29.587 30.300 0.116 0.000 0.981 148 R HN 0.871 nan 8.270 nan 0.000 0.452 149 G N 1.300 110.192 108.800 0.153 0.000 2.159 149 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.256 149 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.256 149 G C 0.089 175.147 174.900 0.263 0.000 0.977 149 G CA 0.265 45.466 45.100 0.169 0.000 0.652 149 G HN 0.834 nan 8.290 nan 0.000 0.531 150 S N -2.177 113.698 115.700 0.292 0.000 2.727 150 S HA 0.842 5.312 4.470 -0.000 0.000 0.278 150 S C -0.577 174.081 174.600 0.096 0.000 1.186 150 S CA 0.535 58.928 58.200 0.321 0.000 0.836 150 S CB 1.714 65.115 63.200 0.335 0.000 1.186 150 S HN 1.791 nan 8.310 nan 0.000 0.499 151 V N -0.570 119.205 119.914 -0.231 0.000 3.160 151 V HA 0.993 5.113 4.120 -0.000 0.000 0.310 151 V C 0.449 176.374 176.094 -0.282 0.000 1.181 151 V CA -0.356 61.687 62.300 -0.429 0.000 1.047 151 V CB 0.841 32.357 31.823 -0.511 0.000 1.068 151 V HN 1.176 nan 8.190 nan 0.000 0.441 152 G N 1.023 109.552 108.800 -0.451 0.000 2.484 152 G HA2 0.399 4.358 3.960 -0.000 0.000 0.235 152 G HA3 0.399 4.358 3.960 -0.000 0.000 0.235 152 G C 0.193 175.160 174.900 0.113 0.000 1.282 152 G CA -0.305 44.663 45.100 -0.220 0.000 0.857 152 G HN 0.935 nan 8.290 nan 0.000 0.571 153 R N 0.175 120.828 120.500 0.255 0.000 2.585 153 R HA 0.103 4.443 4.340 -0.000 0.000 0.275 153 R C 0.438 176.865 176.300 0.211 0.000 1.018 153 R CA 0.718 56.892 56.100 0.124 0.000 1.072 153 R CB -0.162 30.228 30.300 0.149 0.000 0.953 153 R HN 0.875 nan 8.270 nan 0.000 0.419 154 Y N -1.276 119.090 120.300 0.110 0.000 2.641 154 Y HA 0.370 4.920 4.550 -0.000 0.000 0.248 154 Y C 0.547 176.486 175.900 0.065 0.000 1.170 154 Y CA -0.692 57.451 58.100 0.073 0.000 1.201 154 Y CB 0.334 38.811 38.460 0.029 0.000 1.232 154 Y HN 0.661 nan 8.280 nan 0.000 0.537 155 D N 0.952 121.275 120.400 -0.129 0.000 2.463 155 D HA 0.175 4.815 4.640 -0.000 0.000 0.224 155 D C -0.110 176.194 176.300 0.006 0.000 1.174 155 D CA 0.065 54.032 54.000 -0.056 0.000 0.829 155 D CB -0.179 40.535 40.800 -0.143 0.000 0.993 155 D HN 0.392 nan 8.370 nan 0.000 0.497 156 L N -0.181 121.066 121.223 0.040 0.000 2.334 156 L HA 0.487 4.827 4.340 -0.000 0.000 0.270 156 L C -2.255 174.660 176.870 0.076 0.000 1.018 156 L CA -2.484 52.392 54.840 0.059 0.000 0.811 156 L CB 1.012 43.097 42.059 0.044 0.000 1.271 156 L HN -0.336 nan 8.230 nan 0.000 0.443 157 P HA 0.084 nan 4.420 nan 0.000 0.262 157 P C 0.682 178.053 177.300 0.118 0.000 1.199 157 P CA 0.833 63.990 63.100 0.095 0.000 0.763 157 P CB 0.573 32.334 31.700 0.102 0.000 0.790 158 G N 2.116 110.975 108.800 0.099 0.000 2.213 158 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.236 158 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.236 158 G C 0.415 175.362 174.900 0.078 0.000 0.991 158 G CA -0.039 45.119 45.100 0.097 0.000 0.629 158 G HN 0.851 nan 8.290 nan 0.000 0.517 159 A N -0.122 122.747 122.820 0.080 0.000 2.322 159 A HA 0.637 4.956 4.320 -0.000 0.000 0.269 159 A C -0.153 177.480 177.584 0.082 0.000 1.094 159 A CA 0.641 52.724 52.037 0.077 0.000 0.807 159 A CB 0.917 19.977 19.000 0.100 0.000 1.047 159 A HN 0.638 nan 8.150 nan 0.000 0.487 160 D N 1.080 121.525 120.400 0.075 0.000 2.478 160 D HA 0.324 4.964 4.640 -0.000 0.000 0.240 160 D C -2.095 174.223 176.300 0.030 0.000 1.364 160 D CA -1.371 52.661 54.000 0.053 0.000 0.987 160 D CB 1.658 42.470 40.800 0.021 0.000 1.328 160 D HN 0.111 nan 8.370 nan 0.000 0.584 161 P HA -0.230 nan 4.420 nan 0.000 0.215 161 P C 1.324 178.544 177.300 -0.134 0.000 1.153 161 P CA 1.052 64.091 63.100 -0.100 0.000 0.853 161 P CB 0.313 31.941 31.700 -0.120 0.000 0.788 162 K N 0.296 120.650 120.400 -0.076 0.000 2.032 162 K HA -0.105 4.214 4.320 -0.000 0.000 0.209 162 K C 2.295 178.845 176.600 -0.083 0.000 1.048 162 K CA 1.479 57.722 56.287 -0.074 0.000 0.927 162 K CB -1.540 30.934 32.500 -0.043 0.000 0.712 162 K HN 0.169 nan 8.250 nan 0.000 0.441 163 A N 0.725 123.501 122.820 -0.074 0.000 1.902 163 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 163 A C 2.258 179.763 177.584 -0.131 0.000 1.181 163 A CA 1.793 53.773 52.037 -0.095 0.000 0.623 163 A CB -0.701 18.250 19.000 -0.083 0.000 0.818 163 A HN 0.519 nan 8.150 nan 0.000 0.443 164 L N -1.046 120.099 121.223 -0.129 0.000 2.017 164 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 164 L C 2.463 179.228 176.870 -0.175 0.000 1.073 164 L CA 2.520 57.263 54.840 -0.163 0.000 0.745 164 L CB -0.994 40.982 42.059 -0.138 0.000 0.894 164 L HN 0.402 nan 8.230 nan 0.000 0.432 165 F N -0.306 119.547 119.950 -0.161 0.000 2.134 165 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 165 F C 2.487 178.212 175.800 -0.124 0.000 1.097 165 F CA 0.859 58.777 58.000 -0.138 0.000 1.264 165 F CB -0.859 38.067 39.000 -0.123 0.000 1.001 165 F HN 0.434 nan 8.300 nan 0.000 0.479 166 A N -0.472 122.275 122.820 -0.121 0.000 1.902 166 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 166 A C 2.246 179.750 177.584 -0.135 0.000 1.181 166 A CA 2.021 53.989 52.037 -0.114 0.000 0.623 166 A CB -1.385 17.554 19.000 -0.102 0.000 0.818 166 A HN 0.531 nan 8.150 nan 0.000 0.443 167 S N -0.062 115.539 115.700 -0.164 0.000 2.382 167 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 167 S C 1.803 176.292 174.600 -0.185 0.000 1.027 167 S CA 1.400 59.484 58.200 -0.192 0.000 0.991 167 S CB -0.453 62.600 63.200 -0.244 0.000 0.823 167 S HN 0.500 nan 8.310 nan 0.000 0.469 168 L N 1.269 122.386 121.223 -0.177 0.000 2.046 168 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 168 L C 2.431 179.222 176.870 -0.132 0.000 1.077 168 L CA 1.254 55.998 54.840 -0.160 0.000 0.747 168 L CB -0.480 41.492 42.059 -0.144 0.000 0.896 168 L HN 0.247 nan 8.230 nan 0.000 0.432 169 K N -0.183 120.145 120.400 -0.120 0.000 2.063 169 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 169 K C 2.259 178.790 176.600 -0.115 0.000 1.048 169 K CA 1.341 57.563 56.287 -0.109 0.000 0.928 169 K CB -0.204 32.235 32.500 -0.101 0.000 0.713 169 K HN 0.293 nan 8.250 nan 0.000 0.442 170 R N 0.572 120.997 120.500 -0.124 0.000 2.066 170 R HA -0.105 4.234 4.340 -0.000 0.000 0.232 170 R C 2.424 178.635 176.300 -0.149 0.000 1.131 170 R CA 0.999 57.023 56.100 -0.127 0.000 0.955 170 R CB -0.437 29.787 30.300 -0.127 0.000 0.851 170 R HN 0.102 nan 8.270 nan 0.000 0.432 171 L N 0.920 122.046 121.223 -0.162 0.000 2.017 171 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 171 L C 1.792 178.561 176.870 -0.168 0.000 1.073 171 L CA 1.634 56.366 54.840 -0.181 0.000 0.745 171 L CB -0.281 41.670 42.059 -0.180 0.000 0.894 171 L HN 0.140 nan 8.230 nan 0.000 0.432 172 L N -0.243 120.898 121.223 -0.137 0.000 2.622 172 L HA -0.016 4.323 4.340 -0.000 0.000 0.233 172 L C 2.417 179.223 176.870 -0.106 0.000 1.156 172 L CA 1.453 56.226 54.840 -0.112 0.000 0.866 172 L CB -1.584 40.421 42.059 -0.090 0.000 0.980 172 L HN 0.593 nan 8.230 nan 0.000 0.448 173 S N -1.332 114.297 115.700 -0.119 0.000 2.527 173 S HA 0.050 4.519 4.470 -0.000 0.000 0.222 173 S C 0.973 175.502 174.600 -0.117 0.000 0.985 173 S CA -0.246 57.890 58.200 -0.106 0.000 0.921 173 S CB -0.164 62.975 63.200 -0.101 0.000 0.772 173 S HN 0.261 nan 8.310 nan 0.000 0.529 174 L N 1.586 122.709 121.223 -0.166 0.000 2.472 174 L HA 0.364 4.704 4.340 -0.000 0.000 0.260 174 L C -2.278 174.533 176.870 -0.099 0.000 1.209 174 L CA -2.353 52.368 54.840 -0.199 0.000 0.817 174 L CB -0.358 41.463 42.059 -0.397 0.000 1.106 174 L HN 0.004 nan 8.230 nan 0.000 0.479 175 P HA 0.002 nan 4.420 nan 0.000 0.264 175 P C -1.980 175.314 177.300 -0.010 0.000 1.193 175 P CA -0.908 62.192 63.100 0.000 0.000 0.763 175 P CB 0.060 31.791 31.700 0.052 0.000 0.810 176 P HA -0.206 nan 4.420 nan 0.000 0.219 176 P C 1.072 178.363 177.300 -0.015 0.000 1.146 176 P CA 1.465 64.553 63.100 -0.020 0.000 0.808 176 P CB -0.042 31.649 31.700 -0.015 0.000 0.779 177 E N -0.033 120.166 120.200 -0.002 0.000 2.418 177 E HA -0.047 4.303 4.350 -0.000 0.000 0.197 177 E C -0.011 176.588 176.600 -0.001 0.000 1.026 177 E CA 0.454 56.854 56.400 -0.001 0.000 0.862 177 E CB -1.443 28.262 29.700 0.009 0.000 0.799 177 E HN 0.090 nan 8.360 nan 0.000 0.518 178 T N 2.788 117.348 114.554 0.010 0.000 2.866 178 T HA 0.080 4.430 4.350 -0.000 0.000 0.293 178 T C 0.161 174.831 174.700 -0.051 0.000 1.005 178 T CA 0.058 62.173 62.100 0.024 0.000 1.162 178 T CB 0.298 69.202 68.868 0.060 0.000 0.968 178 T HN 0.034 nan 8.240 nan 0.000 0.530 179 R N 2.352 122.796 120.500 -0.092 0.000 2.389 179 R HA 0.378 4.717 4.340 -0.000 0.000 0.295 179 R C -0.562 175.498 176.300 -0.401 0.000 1.075 179 R CA -0.220 55.730 56.100 -0.250 0.000 1.005 179 R CB 0.533 30.657 30.300 -0.293 0.000 0.987 179 R HN 0.418 nan 8.270 nan 0.000 0.452 180 V N 5.139 124.803 119.914 -0.416 0.000 2.370 180 V HA 0.231 4.350 4.120 -0.000 0.000 0.283 180 V C -0.211 175.589 176.094 -0.490 0.000 1.023 180 V CA -0.647 61.435 62.300 -0.364 0.000 0.857 180 V CB 1.196 32.917 31.823 -0.171 0.000 0.985 180 V HN 0.710 nan 8.190 nan 0.000 0.443 181 H N 6.022 124.911 119.070 -0.302 0.000 2.683 181 H HA 0.344 4.899 4.556 -0.001 0.000 0.270 181 H C -2.497 172.817 175.328 -0.023 0.000 1.201 181 H CA -1.812 54.075 56.048 -0.268 0.000 1.277 181 H CB 1.494 30.728 29.762 -0.879 0.000 1.400 181 H HN 0.459 nan 8.280 nan 0.000 0.504 182 P HA 0.081 nan 4.420 nan 0.000 0.279 182 P C 1.138 178.739 177.300 0.502 0.000 1.276 182 P CA -0.347 62.956 63.100 0.339 0.000 0.801 182 P CB 1.258 33.176 31.700 0.363 0.000 1.127 183 G N -0.963 108.140 108.800 0.507 0.000 2.650 183 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.214 183 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.214 183 G C 0.471 175.359 174.900 -0.021 0.000 1.136 183 G CA 0.532 45.889 45.100 0.429 0.000 0.789 183 G HN 0.585 nan 8.290 nan 0.000 0.536 184 H N -1.483 117.815 119.070 0.380 0.000 3.012 184 H HA 0.469 5.025 4.556 -0.000 0.000 0.367 184 H C 0.621 175.980 175.328 0.053 0.000 1.211 184 H CA -0.258 55.831 56.048 0.068 0.000 1.139 184 H CB 1.542 31.170 29.762 -0.223 0.000 1.838 184 H HN 0.427 nan 8.280 nan 0.000 0.550 185 G N 1.820 110.690 108.800 0.117 0.000 2.796 185 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.226 185 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.226 185 G C -2.693 172.285 174.900 0.131 0.000 1.381 185 G CA -0.686 44.465 45.100 0.085 0.000 0.867 185 G HN 0.511 nan 8.290 nan 0.000 0.552 186 P HA 0.503 nan 4.420 nan 0.000 0.276 186 P C 0.867 178.244 177.300 0.128 0.000 1.261 186 P CA 0.536 63.704 63.100 0.113 0.000 0.800 186 P CB 0.507 32.254 31.700 0.078 0.000 1.066 187 G N -0.691 108.175 108.800 0.110 0.000 2.667 187 G HA2 0.460 4.419 3.960 -0.000 0.000 0.250 187 G HA3 0.460 4.419 3.960 -0.000 0.000 0.250 187 G C -0.330 174.574 174.900 0.006 0.000 1.212 187 G CA 0.164 45.292 45.100 0.046 0.000 0.874 187 G HN 0.696 nan 8.290 nan 0.000 0.561 188 T N -2.336 112.185 114.554 -0.055 0.000 2.637 188 T HA 0.674 5.024 4.350 -0.000 0.000 0.303 188 T C -0.542 174.104 174.700 -0.089 0.000 1.288 188 T CA 0.232 62.306 62.100 -0.042 0.000 1.040 188 T CB 1.090 69.958 68.868 0.001 0.000 1.644 188 T HN 1.183 nan 8.240 nan 0.000 0.480 189 T N 0.079 114.596 114.554 -0.062 0.000 2.906 189 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 189 T C 1.393 176.059 174.700 -0.056 0.000 1.075 189 T CA -0.857 61.200 62.100 -0.070 0.000 1.005 189 T CB 1.123 69.961 68.868 -0.050 0.000 1.136 189 T HN 0.460 nan 8.240 nan 0.000 0.498 190 L N 1.180 122.366 121.223 -0.062 0.000 2.083 190 L HA 0.088 4.428 4.340 -0.000 0.000 0.209 190 L C 2.921 179.767 176.870 -0.040 0.000 1.083 190 L CA 1.821 56.625 54.840 -0.059 0.000 0.752 190 L CB -0.916 41.099 42.059 -0.072 0.000 0.899 190 L HN 0.999 nan 8.230 nan 0.000 0.433 191 G N 0.077 108.859 108.800 -0.031 0.000 2.402 191 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.216 191 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.216 191 G C 1.561 176.454 174.900 -0.011 0.000 1.162 191 G CA 0.653 45.742 45.100 -0.019 0.000 0.777 191 G HN 0.207 nan 8.290 nan 0.000 0.539 192 L N 0.723 121.939 121.223 -0.010 0.000 2.012 192 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 192 L C 2.580 179.453 176.870 0.005 0.000 1.073 192 L CA 2.025 56.864 54.840 -0.001 0.000 0.748 192 L CB -0.525 41.534 42.059 -0.001 0.000 0.891 192 L HN 0.110 nan 8.230 nan 0.000 0.431 193 E N 0.176 120.376 120.200 0.001 0.000 2.077 193 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 193 E C 2.256 178.863 176.600 0.011 0.000 0.989 193 E CA 1.349 57.756 56.400 0.011 0.000 0.800 193 E CB -0.719 28.980 29.700 -0.002 0.000 0.746 193 E HN 0.625 nan 8.360 nan 0.000 0.452 194 A N 1.473 124.291 122.820 -0.004 0.000 1.917 194 A HA -0.232 4.087 4.320 -0.000 0.000 0.219 194 A C 2.236 179.826 177.584 0.010 0.000 1.182 194 A CA 2.155 54.190 52.037 -0.003 0.000 0.633 194 A CB -0.397 18.595 19.000 -0.014 0.000 0.819 194 A HN 0.079 nan 8.150 nan 0.000 0.448 195 R N -0.376 120.130 120.500 0.010 0.000 2.153 195 R HA -0.033 4.307 4.340 -0.000 0.000 0.218 195 R C 1.769 178.079 176.300 0.018 0.000 1.072 195 R CA 2.180 58.288 56.100 0.014 0.000 0.990 195 R CB -0.479 29.828 30.300 0.011 0.000 0.889 195 R HN 0.617 nan 8.270 nan 0.000 0.452 196 T N -4.004 110.564 114.554 0.022 0.000 2.969 196 T HA 0.213 4.563 4.350 -0.000 0.000 0.258 196 T C 0.406 175.129 174.700 0.038 0.000 0.962 196 T CA -0.500 61.616 62.100 0.027 0.000 0.903 196 T CB -0.288 68.596 68.868 0.027 0.000 1.177 196 T HN 0.001 nan 8.240 nan 0.000 0.511 197 N N 3.560 122.292 118.700 0.053 0.000 2.442 197 N HA 0.182 4.922 4.740 -0.000 0.000 0.265 197 N C -1.638 173.917 175.510 0.075 0.000 1.138 197 N CA -1.632 51.474 53.050 0.093 0.000 0.956 197 N CB 1.840 40.395 38.487 0.114 0.000 1.067 197 N HN 0.082 nan 8.380 nan 0.000 0.474 198 P HA -0.075 nan 4.420 nan 0.000 0.225 198 P C 0.681 177.858 177.300 -0.205 0.000 1.148 198 P CA 1.056 64.091 63.100 -0.108 0.000 0.779 198 P CB -0.001 31.578 31.700 -0.202 0.000 0.780 199 F N -0.923 119.039 119.950 0.021 0.000 2.776 199 F HA 0.180 4.707 4.527 -0.001 0.000 0.300 199 F C 2.007 177.793 175.800 -0.023 0.000 1.116 199 F CA 0.523 58.525 58.000 0.003 0.000 1.375 199 F CB -0.239 38.769 39.000 0.013 0.000 1.109 199 F HN -0.229 nan 8.300 nan 0.000 0.585 200 L N -0.276 121.022 121.223 0.125 0.000 2.728 200 L HA 0.100 4.439 4.340 -0.000 0.000 0.238 200 L C 1.952 178.840 176.870 0.030 0.000 1.143 200 L CA 0.287 55.163 54.840 0.059 0.000 0.937 200 L CB -0.534 41.550 42.059 0.041 0.000 1.225 200 L HN 0.122 nan 8.230 nan 0.000 0.507 201 T N -3.717 110.851 114.554 0.024 0.000 3.072 201 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 201 T C 1.431 176.155 174.700 0.040 0.000 1.127 201 T CA 0.994 63.109 62.100 0.025 0.000 1.107 201 T CB -0.018 68.853 68.868 0.006 0.000 0.910 201 T HN 0.341 nan 8.240 nan 0.000 0.513 202 G N 0.237 109.053 108.800 0.027 0.000 3.863 202 G HA2 0.431 4.391 3.960 -0.000 0.000 0.290 202 G HA3 0.431 4.391 3.960 -0.000 0.000 0.290 202 G C 0.984 175.883 174.900 -0.001 0.000 1.018 202 G CA -0.395 44.724 45.100 0.031 0.000 0.824 202 G HN 0.461 nan 8.290 nan 0.000 0.507 203 L N -0.456 120.757 121.223 -0.017 0.000 2.291 203 L HA 0.102 4.442 4.340 -0.000 0.000 0.214 203 L C 2.325 179.136 176.870 -0.098 0.000 1.120 203 L CA 1.458 56.265 54.840 -0.054 0.000 0.799 203 L CB 0.155 42.182 42.059 -0.054 0.000 0.925 203 L HN 0.431 nan 8.230 nan 0.000 0.446 204 E N -1.007 119.129 120.200 -0.106 0.000 2.419 204 E HA -0.006 4.344 4.350 -0.000 0.000 0.197 204 E C -0.150 176.211 176.600 -0.398 0.000 0.920 204 E CA -0.198 56.046 56.400 -0.259 0.000 1.085 204 E CB 0.252 29.818 29.700 -0.224 0.000 1.084 204 E HN 0.185 nan 8.360 nan 0.000 0.490 205 W N 1.746 123.033 121.300 -0.021 0.000 2.529 205 W HA 0.373 5.032 4.660 -0.000 0.000 0.321 205 W C -0.702 175.805 176.519 -0.021 0.000 1.047 205 W CA -0.753 56.580 57.345 -0.019 0.000 1.216 205 W CB 1.555 31.005 29.460 -0.017 0.000 1.357 205 W HN 0.066 nan 8.180 nan 0.000 0.489 206 E N 2.799 123.147 120.200 0.248 0.000 2.028 206 E HA 0.586 4.935 4.350 -0.000 0.000 0.266 206 E C -0.481 176.204 176.600 0.142 0.000 0.962 206 E CA -0.162 56.322 56.400 0.141 0.000 0.784 206 E CB 0.246 29.992 29.700 0.077 0.000 1.114 206 E HN 0.512 nan 8.360 nan 0.000 0.414 207 A N 0.000 122.882 122.820 0.104 0.000 2.254 207 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 207 A CA 0.000 52.065 52.037 0.047 0.000 0.836 207 A CB 0.000 19.002 19.000 0.003 0.000 0.831 207 A HN 0.000 nan 8.150 nan 0.000 0.486