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 1j4g_1_C DATA FIRST_RESID 0 DATA SEQUENCE MDVSFRLSGA TSSSYGVFIS NLRKALPNER KLYDIPLLRS SLPGSQRYAL DATA SEQUENCE IHLTNYADET ISVAIDVTNV YIMGYRAGDT SYFFNEASAT EAAKYVFKDA DATA SEQUENCE MRKVTLPYSG NYERLQTAAG KIRENIPLGL PALDSAITTL FYYNANSAAS DATA SEQUENCE ALMVLIQSTS EAARYKFIEQ QIGKRVDKTF LPSLAIISLE NSWSALSKQI DATA SEQUENCE QIASTNNGQF ESPVVLINAQ NQRVTITNVD AGVVTSNIAL L 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.361 176.300 0.101 0.000 1.140 0 M CA 0.000 55.341 55.300 0.069 0.000 0.988 0 M CB 0.000 32.638 32.600 0.064 0.000 1.302 1 D N 1.627 122.094 120.400 0.112 0.000 2.371 1 D HA 0.456 5.096 4.640 -0.000 0.000 0.256 1 D C -1.058 175.365 176.300 0.204 0.000 1.193 1 D CA 0.163 54.260 54.000 0.163 0.000 0.881 1 D CB 1.082 41.946 40.800 0.107 0.000 1.143 1 D HN 0.492 nan 8.370 nan 0.000 0.473 2 V N 4.475 124.552 119.914 0.271 0.000 2.318 2 V HA 0.424 4.544 4.120 -0.000 0.000 0.271 2 V C 0.130 176.478 176.094 0.423 0.000 1.030 2 V CA -0.354 62.122 62.300 0.293 0.000 0.844 2 V CB 0.462 32.408 31.823 0.205 0.000 1.015 2 V HN 0.701 nan 8.190 nan 0.000 0.460 3 S N 5.186 121.116 115.700 0.384 0.000 2.588 3 S HA 0.830 5.300 4.470 -0.000 0.000 0.275 3 S C -1.287 173.380 174.600 0.110 0.000 1.130 3 S CA -0.677 57.689 58.200 0.277 0.000 0.855 3 S CB 2.461 65.786 63.200 0.209 0.000 1.116 3 S HN 0.452 nan 8.310 nan 0.000 0.472 4 F N 1.509 121.216 119.950 -0.405 0.000 2.529 4 F HA 0.667 5.194 4.527 -0.000 0.000 0.320 4 F C -0.557 175.074 175.800 -0.280 0.000 1.118 4 F CA -0.940 56.716 58.000 -0.573 0.000 0.915 4 F CB 1.885 40.020 39.000 -1.441 0.000 1.161 4 F HN 0.752 nan 8.300 nan 0.000 0.445 5 R N 6.921 126.964 120.500 -0.761 0.000 2.343 5 R HA 0.418 4.757 4.340 -0.000 0.000 0.320 5 R C 0.429 176.193 176.300 -0.895 0.000 0.956 5 R CA -0.633 55.101 56.100 -0.610 0.000 0.836 5 R CB 1.748 31.866 30.300 -0.304 0.000 1.151 5 R HN 0.812 nan 8.270 nan 0.000 0.450 6 L N 0.931 121.737 121.223 -0.695 0.000 2.179 6 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 6 L C 1.098 177.917 176.870 -0.084 0.000 1.096 6 L CA 0.899 55.434 54.840 -0.508 0.000 0.779 6 L CB 0.115 41.844 42.059 -0.551 0.000 0.922 6 L HN 0.520 nan 8.230 nan 0.000 0.443 7 S N 0.260 115.940 115.700 -0.035 0.000 2.457 7 S HA 0.302 4.772 4.470 -0.000 0.000 0.294 7 S C 1.029 175.619 174.600 -0.017 0.000 1.201 7 S CA 0.512 58.755 58.200 0.072 0.000 1.112 7 S CB -0.255 62.953 63.200 0.015 0.000 1.018 7 S HN 0.596 nan 8.310 nan 0.000 0.511 8 G N 3.103 111.908 108.800 0.008 0.000 2.141 8 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.231 8 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.231 8 G C 0.256 175.153 174.900 -0.005 0.000 0.984 8 G CA -0.084 45.009 45.100 -0.013 0.000 0.660 8 G HN 1.377 nan 8.290 nan 0.000 0.525 9 A N 0.202 123.022 122.820 0.002 0.000 2.498 9 A HA 0.705 5.025 4.320 -0.000 0.000 0.239 9 A C 0.929 178.582 177.584 0.115 0.000 1.068 9 A CA 1.543 53.605 52.037 0.042 0.000 0.766 9 A CB 0.291 19.324 19.000 0.055 0.000 1.003 9 A HN 1.950 nan 8.150 nan 0.000 0.497 10 T N -1.390 113.264 114.554 0.167 0.000 2.887 10 T HA 0.500 4.850 4.350 -0.000 0.000 0.292 10 T C 0.980 175.792 174.700 0.187 0.000 1.087 10 T CA 0.056 62.239 62.100 0.137 0.000 1.009 10 T CB 1.234 70.162 68.868 0.101 0.000 1.203 10 T HN 0.391 nan 8.240 nan 0.000 0.518 11 S N 0.670 116.447 115.700 0.128 0.000 2.383 11 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 11 S C 2.204 176.908 174.600 0.173 0.000 1.030 11 S CA 1.640 59.921 58.200 0.135 0.000 1.002 11 S CB -0.649 62.591 63.200 0.068 0.000 0.829 11 S HN 0.732 nan 8.310 nan 0.000 0.467 12 S N 1.446 117.229 115.700 0.137 0.000 2.383 12 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 12 S C 2.324 177.026 174.600 0.170 0.000 1.026 12 S CA 1.195 59.471 58.200 0.127 0.000 0.981 12 S CB -0.319 62.936 63.200 0.091 0.000 0.818 12 S HN 0.773 nan 8.310 nan 0.000 0.472 13 S N 0.551 116.387 115.700 0.227 0.000 2.406 13 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 13 S C 1.766 176.631 174.600 0.442 0.000 1.020 13 S CA 0.720 59.099 58.200 0.298 0.000 0.965 13 S CB -0.721 62.648 63.200 0.282 0.000 0.798 13 S HN 0.575 nan 8.310 nan 0.000 0.488 14 Y N 2.898 123.388 120.300 0.317 0.000 2.200 14 Y HA 0.118 4.668 4.550 -0.000 0.000 0.290 14 Y C 2.475 178.398 175.900 0.038 0.000 1.137 14 Y CA 1.064 59.184 58.100 0.033 0.000 1.163 14 Y CB -1.077 37.347 38.460 -0.060 0.000 0.988 14 Y HN 0.281 nan 8.280 nan 0.000 0.518 15 G N -0.336 108.512 108.800 0.080 0.000 2.440 15 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.218 15 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.218 15 G C 1.740 176.601 174.900 -0.065 0.000 1.154 15 G CA 1.503 46.578 45.100 -0.041 0.000 0.767 15 G HN 0.374 nan 8.290 nan 0.000 0.552 16 V N 0.494 120.432 119.914 0.040 0.000 2.343 16 V HA -0.120 4.000 4.120 -0.000 0.000 0.247 16 V C 2.329 178.453 176.094 0.050 0.000 1.051 16 V CA 1.799 64.131 62.300 0.054 0.000 1.036 16 V CB -0.612 31.278 31.823 0.112 0.000 0.654 16 V HN 0.410 nan 8.190 nan 0.000 0.451 17 F N 0.746 120.647 119.950 -0.081 0.000 2.095 17 F HA -0.199 4.327 4.527 -0.000 0.000 0.298 17 F C 2.145 177.811 175.800 -0.224 0.000 1.104 17 F CA 1.663 59.597 58.000 -0.109 0.000 1.232 17 F CB -0.365 38.543 39.000 -0.152 0.000 0.987 17 F HN 0.046 nan 8.300 nan 0.000 0.475 18 I N -0.083 120.089 120.570 -0.664 0.000 2.315 18 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 18 I C 2.753 178.613 176.117 -0.429 0.000 1.117 18 I CA 1.593 62.443 61.300 -0.751 0.000 1.404 18 I CB -1.779 35.815 38.000 -0.676 0.000 1.071 18 I HN 0.323 nan 8.210 nan 0.000 0.419 19 S N 1.032 116.574 115.700 -0.264 0.000 2.368 19 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 19 S C 1.760 176.279 174.600 -0.137 0.000 1.030 19 S CA 1.768 59.876 58.200 -0.154 0.000 0.999 19 S CB -0.361 62.790 63.200 -0.082 0.000 0.844 19 S HN 0.525 nan 8.310 nan 0.000 0.459 20 N N 0.506 119.130 118.700 -0.127 0.000 2.188 20 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 20 N C 1.681 177.114 175.510 -0.128 0.000 1.018 20 N CA 1.123 54.128 53.050 -0.074 0.000 0.858 20 N CB -0.224 38.271 38.487 0.014 0.000 0.989 20 N HN 0.281 nan 8.380 nan 0.000 0.426 21 L N 1.974 123.030 121.223 -0.277 0.000 2.017 21 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 21 L C 1.929 178.685 176.870 -0.190 0.000 1.073 21 L CA 1.571 56.236 54.840 -0.291 0.000 0.745 21 L CB -0.549 41.186 42.059 -0.540 0.000 0.894 21 L HN 0.009 nan 8.230 nan 0.000 0.432 22 R N -0.270 120.115 120.500 -0.192 0.000 2.105 22 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 22 R C 2.156 178.407 176.300 -0.083 0.000 1.135 22 R CA 1.658 57.681 56.100 -0.129 0.000 0.967 22 R CB -0.300 29.928 30.300 -0.119 0.000 0.861 22 R HN 0.413 nan 8.270 nan 0.000 0.442 23 K N -0.022 120.334 120.400 -0.074 0.000 2.365 23 K HA 0.019 4.338 4.320 -0.000 0.000 0.199 23 K C 1.689 178.269 176.600 -0.034 0.000 1.045 23 K CA 0.867 57.129 56.287 -0.043 0.000 0.962 23 K CB 0.214 32.696 32.500 -0.031 0.000 0.759 23 K HN 0.139 nan 8.250 nan 0.000 0.469 24 A N 0.944 123.739 122.820 -0.042 0.000 2.208 24 A HA 0.098 4.418 4.320 -0.000 0.000 0.209 24 A C 0.686 178.249 177.584 -0.034 0.000 1.161 24 A CA 0.129 52.150 52.037 -0.027 0.000 0.782 24 A CB -0.077 18.912 19.000 -0.018 0.000 0.816 24 A HN 0.098 nan 8.150 nan 0.000 0.477 25 L N 2.365 123.562 121.223 -0.043 0.000 2.260 25 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 25 L C -2.060 174.789 176.870 -0.035 0.000 1.057 25 L CA -2.006 52.809 54.840 -0.041 0.000 0.811 25 L CB 0.845 42.880 42.059 -0.039 0.000 1.184 25 L HN 0.125 nan 8.230 nan 0.000 0.429 26 P HA 0.107 nan 4.420 nan 0.000 0.273 26 P C -1.374 175.909 177.300 -0.029 0.000 1.250 26 P CA -0.381 62.697 63.100 -0.035 0.000 0.793 26 P CB 0.732 32.405 31.700 -0.046 0.000 1.011 27 N N -1.435 117.250 118.700 -0.026 0.000 2.331 27 N HA 0.099 4.839 4.740 -0.000 0.000 0.280 27 N C 0.325 175.820 175.510 -0.025 0.000 1.155 27 N CA -0.688 52.349 53.050 -0.021 0.000 0.822 27 N CB 1.896 40.376 38.487 -0.013 0.000 1.619 27 N HN 0.320 nan 8.380 nan 0.000 0.476 28 E N 0.295 120.479 120.200 -0.026 0.000 2.072 28 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 28 E C 0.162 176.744 176.600 -0.029 0.000 0.985 28 E CA 1.767 58.149 56.400 -0.030 0.000 0.801 28 E CB 0.233 29.913 29.700 -0.033 0.000 0.750 28 E HN 0.794 nan 8.360 nan 0.000 0.452 29 R N -2.102 118.381 120.500 -0.028 0.000 3.197 29 R HA 0.304 4.644 4.340 -0.000 0.000 0.271 29 R C -1.344 174.940 176.300 -0.026 0.000 0.931 29 R CA -0.781 55.301 56.100 -0.030 0.000 0.805 29 R CB 0.569 30.846 30.300 -0.038 0.000 1.572 29 R HN -0.267 nan 8.270 nan 0.000 0.462 30 K N 0.013 120.394 120.400 -0.032 0.000 2.318 30 K HA 0.633 4.953 4.320 -0.000 0.000 0.249 30 K C -1.322 175.245 176.600 -0.055 0.000 0.942 30 K CA -0.971 55.301 56.287 -0.025 0.000 0.808 30 K CB 1.898 34.390 32.500 -0.014 0.000 1.189 30 K HN 0.233 nan 8.250 nan 0.000 0.428 31 L N 2.618 123.816 121.223 -0.041 0.000 2.376 31 L HA 0.319 4.658 4.340 -0.000 0.000 0.275 31 L C -0.900 175.971 176.870 0.001 0.000 0.987 31 L CA -0.346 54.422 54.840 -0.121 0.000 0.828 31 L CB 0.710 42.728 42.059 -0.068 0.000 1.249 31 L HN 0.538 nan 8.230 nan 0.000 0.409 32 Y N 2.689 122.998 120.300 0.016 0.000 3.305 32 Y HA -0.315 4.234 4.550 -0.000 0.000 0.212 32 Y C 0.810 176.725 175.900 0.025 0.000 1.248 32 Y CA 0.886 59.001 58.100 0.025 0.000 1.359 32 Y CB -1.950 36.533 38.460 0.038 0.000 1.407 32 Y HN 0.857 nan 8.280 nan 0.000 0.572 33 D N -2.739 117.725 120.400 0.105 0.000 3.028 33 D HA -0.194 4.446 4.640 -0.000 0.000 0.207 33 D C -0.160 176.183 176.300 0.070 0.000 1.100 33 D CA 1.408 55.453 54.000 0.075 0.000 0.995 33 D CB -0.869 39.981 40.800 0.083 0.000 1.108 33 D HN 0.341 nan 8.370 nan 0.000 0.421 34 I N 0.465 121.086 120.570 0.084 0.000 2.354 34 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 34 I C -2.171 173.973 176.117 0.044 0.000 0.989 34 I CA -2.334 59.008 61.300 0.071 0.000 1.188 34 I CB 0.887 38.945 38.000 0.097 0.000 1.342 34 I HN -0.378 nan 8.210 nan 0.000 0.457 35 P HA 0.095 nan 4.420 nan 0.000 0.267 35 P C -0.449 176.866 177.300 0.025 0.000 1.205 35 P CA -0.230 62.881 63.100 0.018 0.000 0.765 35 P CB 0.550 32.257 31.700 0.012 0.000 0.828 36 L N 5.583 126.811 121.223 0.008 0.000 2.257 36 L HA 0.283 4.623 4.340 -0.000 0.000 0.290 36 L C -0.605 176.265 176.870 0.001 0.000 1.044 36 L CA -0.305 54.535 54.840 0.000 0.000 0.810 36 L CB -0.207 41.839 42.059 -0.021 0.000 1.193 36 L HN 0.206 nan 8.230 nan 0.000 0.425 37 L N 4.743 125.979 121.223 0.021 0.000 2.483 37 L HA 0.204 4.544 4.340 -0.000 0.000 0.275 37 L C 0.800 177.664 176.870 -0.010 0.000 1.220 37 L CA -0.119 54.734 54.840 0.021 0.000 0.833 37 L CB -0.072 42.030 42.059 0.071 0.000 1.102 37 L HN 0.573 nan 8.230 nan 0.000 0.490 38 R N 0.856 121.342 120.500 -0.024 0.000 2.347 38 R HA 0.044 4.384 4.340 -0.000 0.000 0.304 38 R C 1.204 177.477 176.300 -0.044 0.000 1.072 38 R CA 0.112 56.188 56.100 -0.040 0.000 0.980 38 R CB 0.742 31.010 30.300 -0.053 0.000 0.986 38 R HN 0.808 nan 8.270 nan 0.000 0.448 39 S N 0.756 116.429 115.700 -0.045 0.000 2.428 39 S HA -0.081 4.388 4.470 -0.000 0.000 0.230 39 S C 0.698 175.265 174.600 -0.054 0.000 1.014 39 S CA 0.458 58.629 58.200 -0.048 0.000 0.957 39 S CB 0.036 63.207 63.200 -0.047 0.000 0.784 39 S HN 0.655 nan 8.310 nan 0.000 0.499 40 S N 0.762 116.426 115.700 -0.059 0.000 2.547 40 S HA 0.757 5.227 4.470 -0.000 0.000 0.270 40 S C -1.514 173.040 174.600 -0.078 0.000 1.150 40 S CA -1.047 57.113 58.200 -0.068 0.000 0.850 40 S CB 1.853 65.022 63.200 -0.052 0.000 1.118 40 S HN 0.777 nan 8.310 nan 0.000 0.461 41 L N -2.627 118.537 121.223 -0.098 0.000 2.869 41 L HA 0.770 5.110 4.340 -0.000 0.000 0.265 41 L C -3.089 173.706 176.870 -0.124 0.000 1.011 41 L CA -1.848 52.930 54.840 -0.104 0.000 0.913 41 L CB -1.282 40.706 42.059 -0.119 0.000 1.490 41 L HN 0.560 nan 8.230 nan 0.000 0.410 42 P HA 0.136 nan 4.420 nan 0.000 0.264 42 P C 1.028 178.197 177.300 -0.218 0.000 1.183 42 P CA 0.592 63.625 63.100 -0.112 0.000 0.763 42 P CB 0.619 32.276 31.700 -0.072 0.000 0.807 43 G N 2.594 111.238 108.800 -0.260 0.000 2.475 43 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.220 43 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.220 43 G C 1.465 175.765 174.900 -1.000 0.000 1.125 43 G CA 0.966 45.681 45.100 -0.643 0.000 0.755 43 G HN 0.621 nan 8.290 nan 0.000 0.565 44 S N -0.440 114.958 115.700 -0.503 0.000 2.481 44 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 44 S C 1.880 176.393 174.600 -0.146 0.000 0.996 44 S CA 1.078 59.156 58.200 -0.203 0.000 0.942 44 S CB -0.021 63.202 63.200 0.038 0.000 0.768 44 S HN 0.578 nan 8.310 nan 0.000 0.520 45 Q N -0.124 119.556 119.800 -0.201 0.000 2.247 45 Q HA 0.310 4.649 4.340 -0.000 0.000 0.211 45 Q C 1.897 177.755 176.000 -0.238 0.000 0.861 45 Q CA -0.196 55.513 55.803 -0.156 0.000 0.949 45 Q CB 0.212 28.878 28.738 -0.119 0.000 1.115 45 Q HN 0.539 nan 8.270 nan 0.000 0.507 46 R N 0.009 120.258 120.500 -0.418 0.000 2.210 46 R HA 0.018 4.358 4.340 -0.000 0.000 0.203 46 R C -0.378 175.420 176.300 -0.837 0.000 1.010 46 R CA 0.564 56.253 56.100 -0.684 0.000 1.008 46 R CB 0.518 30.233 30.300 -0.976 0.000 0.923 46 R HN 0.053 nan 8.270 nan 0.000 0.469 47 Y N 0.333 120.569 120.300 -0.108 0.000 2.575 47 Y HA 0.486 5.036 4.550 -0.000 0.000 0.326 47 Y C 0.027 175.905 175.900 -0.037 0.000 0.979 47 Y CA -1.040 57.032 58.100 -0.047 0.000 1.286 47 Y CB 1.277 39.723 38.460 -0.025 0.000 1.093 47 Y HN 0.015 nan 8.280 nan 0.000 0.501 48 A N 3.072 125.926 122.820 0.057 0.000 2.304 48 A HA 0.714 5.033 4.320 -0.000 0.000 0.271 48 A C -0.983 176.630 177.584 0.048 0.000 1.091 48 A CA -0.348 51.712 52.037 0.039 0.000 0.812 48 A CB 0.601 19.606 19.000 0.009 0.000 1.056 48 A HN 0.605 nan 8.150 nan 0.000 0.489 49 L N 1.023 122.265 121.223 0.032 0.000 2.362 49 L HA 0.703 5.042 4.340 -0.000 0.000 0.271 49 L C -0.139 176.667 176.870 -0.107 0.000 1.002 49 L CA -0.234 54.593 54.840 -0.021 0.000 0.818 49 L CB 1.649 43.710 42.059 0.005 0.000 1.298 49 L HN 0.712 nan 8.230 nan 0.000 0.420 50 I N -1.348 119.114 120.570 -0.181 0.000 2.934 50 I HA 0.637 4.807 4.170 -0.000 0.000 0.306 50 I C -1.210 174.688 176.117 -0.365 0.000 1.110 50 I CA -0.626 60.611 61.300 -0.106 0.000 1.019 50 I CB 2.535 40.656 38.000 0.202 0.000 1.227 50 I HN 0.452 nan 8.210 nan 0.000 0.434 51 H N 4.241 123.448 119.070 0.228 0.000 2.667 51 H HA 0.639 5.194 4.556 -0.000 0.000 0.353 51 H C -1.514 173.853 175.328 0.065 0.000 1.072 51 H CA -0.667 55.469 56.048 0.147 0.000 1.214 51 H CB 2.392 32.225 29.762 0.119 0.000 1.600 51 H HN 0.375 nan 8.280 nan 0.000 0.527 52 L N 2.229 123.529 121.223 0.129 0.000 2.385 52 L HA 0.397 4.736 4.340 -0.000 0.000 0.273 52 L C 0.255 177.108 176.870 -0.029 0.000 0.990 52 L CA -0.361 54.488 54.840 0.016 0.000 0.821 52 L CB 2.130 44.210 42.059 0.036 0.000 1.279 52 L HN 0.546 nan 8.230 nan 0.000 0.412 53 T N 1.412 115.896 114.554 -0.118 0.000 2.792 53 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 53 T C -0.084 174.482 174.700 -0.224 0.000 0.990 53 T CA -0.839 61.169 62.100 -0.155 0.000 0.960 53 T CB 1.260 70.042 68.868 -0.143 0.000 0.939 53 T HN 0.669 nan 8.240 nan 0.000 0.439 54 N N 1.354 119.918 118.700 -0.225 0.000 2.366 54 N HA 0.133 4.873 4.740 -0.000 0.000 0.277 54 N C 0.647 176.038 175.510 -0.199 0.000 1.275 54 N CA -0.588 52.290 53.050 -0.287 0.000 0.964 54 N CB 0.044 38.384 38.487 -0.245 0.000 1.167 54 N HN 0.371 nan 8.380 nan 0.000 0.568 55 Y N -1.303 118.937 120.300 -0.100 0.000 2.256 55 Y HA 0.043 4.593 4.550 -0.000 0.000 0.288 55 Y C 2.117 177.965 175.900 -0.086 0.000 1.155 55 Y CA 1.334 59.380 58.100 -0.090 0.000 1.203 55 Y CB -1.031 37.391 38.460 -0.064 0.000 0.980 55 Y HN 0.703 nan 8.280 nan 0.000 0.530 56 A N -0.513 122.340 122.820 0.055 0.000 2.327 56 A HA 0.151 4.471 4.320 -0.000 0.000 0.228 56 A C 0.407 177.953 177.584 -0.063 0.000 1.275 56 A CA 0.700 52.737 52.037 0.001 0.000 0.875 56 A CB -0.748 18.255 19.000 0.004 0.000 0.925 56 A HN 0.386 nan 8.150 nan 0.000 0.493 57 D N -0.535 119.815 120.400 -0.083 0.000 2.800 57 D HA -0.141 4.499 4.640 -0.000 0.000 0.232 57 D C -0.293 175.895 176.300 -0.187 0.000 1.137 57 D CA 1.283 55.216 54.000 -0.112 0.000 0.718 57 D CB -1.369 39.389 40.800 -0.070 0.000 1.084 57 D HN 0.715 nan 8.370 nan 0.000 0.432 58 E N -0.176 119.841 120.200 -0.305 0.000 2.166 58 E HA 0.566 4.915 4.350 -0.000 0.000 0.275 58 E C -0.374 175.979 176.600 -0.412 0.000 0.941 58 E CA -0.564 55.476 56.400 -0.600 0.000 0.784 58 E CB 1.481 30.517 29.700 -1.107 0.000 1.115 58 E HN 0.052 nan 8.360 nan 0.000 0.399 59 T N 3.583 117.988 114.554 -0.249 0.000 2.856 59 T HA 0.504 4.853 4.350 -0.000 0.000 0.283 59 T C -0.308 174.495 174.700 0.171 0.000 1.008 59 T CA -0.787 61.303 62.100 -0.016 0.000 0.997 59 T CB 0.661 69.548 68.868 0.031 0.000 0.992 59 T HN 0.349 nan 8.240 nan 0.000 0.454 60 I N -0.603 120.058 120.570 0.152 0.000 2.689 60 I HA 0.770 4.940 4.170 -0.000 0.000 0.299 60 I C -0.608 175.624 176.117 0.191 0.000 1.059 60 I CA -0.957 60.463 61.300 0.200 0.000 1.055 60 I CB 1.656 39.754 38.000 0.163 0.000 1.243 60 I HN 0.423 nan 8.210 nan 0.000 0.425 61 S N 3.414 119.225 115.700 0.185 0.000 2.537 61 S HA 0.829 5.299 4.470 -0.000 0.000 0.301 61 S C -0.360 174.399 174.600 0.264 0.000 1.092 61 S CA -0.566 57.770 58.200 0.227 0.000 1.048 61 S CB 2.213 65.631 63.200 0.362 0.000 1.053 61 S HN 0.520 nan 8.310 nan 0.000 0.501 62 V N 1.597 121.671 119.914 0.267 0.000 2.588 62 V HA 0.748 4.868 4.120 -0.000 0.000 0.304 62 V C -0.154 176.113 176.094 0.287 0.000 1.042 62 V CA -0.938 61.553 62.300 0.317 0.000 0.877 62 V CB 1.538 33.483 31.823 0.203 0.000 0.996 62 V HN 0.985 nan 8.190 nan 0.000 0.425 63 A N 5.461 128.469 122.820 0.315 0.000 2.274 63 A HA 0.895 5.215 4.320 -0.000 0.000 0.309 63 A C -0.830 176.891 177.584 0.230 0.000 1.226 63 A CA -0.242 51.898 52.037 0.171 0.000 0.853 63 A CB 0.234 19.271 19.000 0.062 0.000 1.146 63 A HN 0.691 nan 8.150 nan 0.000 0.518 64 I N 1.850 122.540 120.570 0.200 0.000 2.465 64 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 64 I C -0.330 175.911 176.117 0.207 0.000 1.014 64 I CA -0.390 61.026 61.300 0.193 0.000 1.093 64 I CB 2.026 40.085 38.000 0.099 0.000 1.267 64 I HN 0.579 nan 8.210 nan 0.000 0.431 65 D N 4.933 125.475 120.400 0.236 0.000 2.325 65 D HA 0.090 4.729 4.640 -0.000 0.000 0.251 65 D C 1.109 177.418 176.300 0.016 0.000 1.196 65 D CA -0.092 53.977 54.000 0.115 0.000 0.866 65 D CB 1.575 42.502 40.800 0.212 0.000 1.101 65 D HN 0.421 nan 8.370 nan 0.000 0.476 66 V N 2.094 121.944 119.914 -0.107 0.000 3.305 66 V HA -0.091 4.029 4.120 -0.000 0.000 0.269 66 V C 1.829 177.901 176.094 -0.038 0.000 1.157 66 V CA 1.676 63.935 62.300 -0.068 0.000 1.157 66 V CB -1.161 30.599 31.823 -0.105 0.000 0.772 66 V HN 0.648 nan 8.190 nan 0.000 0.498 67 T N -0.841 113.682 114.554 -0.052 0.000 3.055 67 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 67 T C 1.156 175.905 174.700 0.081 0.000 1.111 67 T CA 1.223 63.314 62.100 -0.015 0.000 1.118 67 T CB -0.460 68.376 68.868 -0.053 0.000 0.909 67 T HN 0.731 nan 8.240 nan 0.000 0.501 68 N N -0.607 118.181 118.700 0.148 0.000 2.110 68 N HA 0.129 4.868 4.740 -0.000 0.000 0.230 68 N C 0.414 176.142 175.510 0.364 0.000 1.353 68 N CA 0.248 53.501 53.050 0.338 0.000 0.807 68 N CB 0.039 38.704 38.487 0.298 0.000 1.244 68 N HN 0.271 nan 8.380 nan 0.000 0.504 69 V N -1.151 118.868 119.914 0.175 0.000 3.191 69 V HA -0.309 3.810 4.120 -0.000 0.000 0.181 69 V C -0.392 175.745 176.094 0.072 0.000 0.444 69 V CA 1.229 63.553 62.300 0.041 0.000 1.114 69 V CB -3.057 28.667 31.823 -0.165 0.000 1.275 69 V HN 0.384 nan 8.190 nan 0.000 1.153 70 Y N 0.156 120.468 120.300 0.020 0.000 2.377 70 Y HA 0.495 5.045 4.550 -0.000 0.000 0.330 70 Y C 1.036 177.000 175.900 0.107 0.000 1.108 70 Y CA -0.666 57.455 58.100 0.035 0.000 1.308 70 Y CB 0.538 39.028 38.460 0.049 0.000 1.216 70 Y HN 0.247 nan 8.280 nan 0.000 0.518 71 I N 5.246 125.940 120.570 0.206 0.000 2.533 71 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 71 I C 0.819 177.241 176.117 0.507 0.000 1.109 71 I CA 0.134 61.620 61.300 0.311 0.000 1.412 71 I CB 0.783 38.965 38.000 0.303 0.000 1.396 71 I HN 0.702 nan 8.210 nan 0.000 0.543 72 M N 4.409 124.305 119.600 0.494 0.000 2.514 72 M HA 0.298 4.778 4.480 -0.000 0.000 0.258 72 M C 0.794 177.402 176.300 0.514 0.000 1.159 72 M CA 0.278 55.928 55.300 0.583 0.000 1.116 72 M CB 0.147 33.021 32.600 0.456 0.000 1.333 72 M HN 0.807 nan 8.290 nan 0.000 0.487 73 G N 0.029 108.980 108.800 0.252 0.000 2.315 73 G HA2 0.395 4.355 3.960 -0.000 0.000 0.294 73 G HA3 0.395 4.355 3.960 -0.000 0.000 0.294 73 G C -2.235 172.699 174.900 0.057 0.000 1.300 73 G CA -0.670 44.337 45.100 -0.156 0.000 0.843 73 G HN 0.273 nan 8.290 nan 0.000 0.527 74 Y N -1.258 118.892 120.300 -0.249 0.000 2.689 74 Y HA 0.904 5.453 4.550 -0.000 0.000 0.333 74 Y C -0.740 174.848 175.900 -0.521 0.000 1.190 74 Y CA -1.529 56.466 58.100 -0.176 0.000 1.063 74 Y CB 1.657 40.044 38.460 -0.121 0.000 1.294 74 Y HN 0.741 nan 8.280 nan 0.000 0.466 75 R N 2.095 122.199 120.500 -0.660 0.000 2.628 75 R HA 0.871 5.211 4.340 -0.000 0.000 0.288 75 R C -2.043 174.141 176.300 -0.194 0.000 0.980 75 R CA -0.740 54.903 56.100 -0.761 0.000 0.891 75 R CB 1.936 31.446 30.300 -1.318 0.000 1.188 75 R HN 1.200 nan 8.270 nan 0.000 0.450 76 A N 2.783 125.514 122.820 -0.148 0.000 2.332 76 A HA 0.627 4.947 4.320 -0.000 0.000 0.300 76 A C 0.505 177.962 177.584 -0.213 0.000 1.153 76 A CA 0.101 52.089 52.037 -0.082 0.000 0.764 76 A CB 1.119 20.054 19.000 -0.109 0.000 1.174 76 A HN 1.177 nan 8.150 nan 0.000 0.467 77 G N 3.010 111.732 108.800 -0.130 0.000 2.596 77 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.304 77 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.304 77 G C 0.382 175.206 174.900 -0.127 0.000 1.189 77 G CA 1.251 46.276 45.100 -0.124 0.000 0.986 77 G HN 1.559 nan 8.290 nan 0.000 0.548 78 D N 0.230 120.545 120.400 -0.141 0.000 2.342 78 D HA 0.369 5.009 4.640 -0.000 0.000 0.221 78 D C 0.738 176.922 176.300 -0.193 0.000 1.101 78 D CA 0.864 54.786 54.000 -0.131 0.000 0.837 78 D CB 0.159 40.902 40.800 -0.095 0.000 0.938 78 D HN 0.472 nan 8.370 nan 0.000 0.508 79 T N 0.348 114.739 114.554 -0.270 0.000 2.792 79 T HA 0.530 4.880 4.350 -0.000 0.000 0.280 79 T C -0.280 174.056 174.700 -0.607 0.000 0.990 79 T CA -0.782 61.061 62.100 -0.428 0.000 0.960 79 T CB 1.582 70.173 68.868 -0.462 0.000 0.939 79 T HN 0.203 nan 8.240 nan 0.000 0.439 80 S N 2.492 117.793 115.700 -0.664 0.000 2.608 80 S HA 0.757 5.227 4.470 -0.000 0.000 0.291 80 S C -1.405 172.576 174.600 -1.032 0.000 1.146 80 S CA -0.765 56.998 58.200 -0.728 0.000 1.043 80 S CB 0.774 63.803 63.200 -0.286 0.000 1.037 80 S HN 0.588 nan 8.310 nan 0.000 0.520 81 Y N 0.377 120.116 120.300 -0.936 0.000 2.329 81 Y HA 0.600 5.150 4.550 -0.000 0.000 0.328 81 Y C -0.948 174.440 175.900 -0.852 0.000 0.992 81 Y CA -0.945 56.653 58.100 -0.837 0.000 1.151 81 Y CB 1.233 39.033 38.460 -1.101 0.000 1.150 81 Y HN 0.675 nan 8.280 nan 0.000 0.450 82 F N 2.261 122.091 119.950 -0.200 0.000 2.522 82 F HA 0.564 5.091 4.527 -0.000 0.000 0.324 82 F C -0.237 175.465 175.800 -0.163 0.000 1.077 82 F CA -1.136 56.776 58.000 -0.146 0.000 0.944 82 F CB 1.096 40.062 39.000 -0.057 0.000 1.175 82 F HN 0.255 nan 8.300 nan 0.000 0.468 83 F N 0.951 121.052 119.950 0.252 0.000 2.539 83 F HA 0.002 4.529 4.527 -0.000 0.000 0.340 83 F C 1.147 177.015 175.800 0.114 0.000 1.185 83 F CA -0.069 58.028 58.000 0.162 0.000 1.333 83 F CB 0.259 39.384 39.000 0.209 0.000 1.152 83 F HN 0.422 nan 8.300 nan 0.000 0.602 84 N N 2.229 121.100 118.700 0.285 0.000 3.188 84 N HA 0.117 4.857 4.740 -0.000 0.000 0.279 84 N C -1.285 174.317 175.510 0.153 0.000 1.213 84 N CA -0.072 53.071 53.050 0.155 0.000 1.138 84 N CB -0.325 38.217 38.487 0.092 0.000 1.417 84 N HN 0.733 nan 8.380 nan 0.000 0.526 85 E N -0.180 120.111 120.200 0.151 0.000 2.380 85 E HA 0.289 4.639 4.350 -0.000 0.000 0.281 85 E C -0.208 176.440 176.600 0.079 0.000 0.999 85 E CA -0.967 55.498 56.400 0.108 0.000 0.800 85 E CB 0.671 30.442 29.700 0.118 0.000 1.228 85 E HN 0.058 nan 8.360 nan 0.000 0.436 86 A N 2.160 125.007 122.820 0.046 0.000 1.948 86 A HA -0.270 4.049 4.320 -0.000 0.000 0.220 86 A C 2.178 179.779 177.584 0.027 0.000 1.177 86 A CA 2.719 54.769 52.037 0.023 0.000 0.636 86 A CB -1.097 17.912 19.000 0.016 0.000 0.815 86 A HN 0.798 nan 8.150 nan 0.000 0.449 87 S N -0.031 115.701 115.700 0.053 0.000 2.382 87 S HA 0.042 4.512 4.470 -0.000 0.000 0.228 87 S C 2.023 176.672 174.600 0.081 0.000 1.027 87 S CA 1.350 59.597 58.200 0.077 0.000 0.991 87 S CB -0.620 62.627 63.200 0.079 0.000 0.823 87 S HN 0.939 nan 8.310 nan 0.000 0.469 88 A N 1.563 124.455 122.820 0.120 0.000 1.930 88 A HA 0.076 4.396 4.320 -0.000 0.000 0.215 88 A C 2.372 179.885 177.584 -0.118 0.000 1.176 88 A CA 1.626 53.754 52.037 0.152 0.000 0.632 88 A CB -1.435 17.789 19.000 0.373 0.000 0.819 88 A HN 0.531 nan 8.150 nan 0.000 0.445 89 T N -0.157 114.334 114.554 -0.105 0.000 2.788 89 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 89 T C 1.880 176.414 174.700 -0.276 0.000 1.044 89 T CA 1.775 63.741 62.100 -0.223 0.000 1.139 89 T CB -0.163 68.635 68.868 -0.116 0.000 0.867 89 T HN 0.637 nan 8.240 nan 0.000 0.454 90 E N 1.604 121.702 120.200 -0.170 0.000 2.047 90 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 90 E C 2.269 178.681 176.600 -0.313 0.000 0.987 90 E CA 1.336 57.663 56.400 -0.121 0.000 0.799 90 E CB -0.620 29.107 29.700 0.046 0.000 0.752 90 E HN 0.400 nan 8.360 nan 0.000 0.449 91 A N 0.833 123.294 122.820 -0.598 0.000 1.940 91 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 91 A C 2.378 179.567 177.584 -0.658 0.000 1.176 91 A CA 2.055 53.441 52.037 -1.085 0.000 0.631 91 A CB -1.012 17.589 19.000 -0.666 0.000 0.814 91 A HN 0.389 nan 8.150 nan 0.000 0.446 92 A N -1.163 121.141 122.820 -0.860 0.000 2.216 92 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 92 A C 1.823 179.088 177.584 -0.531 0.000 1.160 92 A CA 1.703 53.134 52.037 -1.010 0.000 0.725 92 A CB -0.252 17.844 19.000 -1.507 0.000 0.784 92 A HN 0.362 nan 8.150 nan 0.000 0.472 93 K N -1.395 118.703 120.400 -0.505 0.000 2.366 93 K HA 0.059 4.379 4.320 -0.000 0.000 0.198 93 K C 0.621 176.785 176.600 -0.727 0.000 1.044 93 K CA 1.095 57.019 56.287 -0.605 0.000 0.973 93 K CB -0.259 31.800 32.500 -0.735 0.000 0.767 93 K HN 0.712 nan 8.250 nan 0.000 0.475 94 Y N -1.360 118.824 120.300 -0.192 0.000 2.444 94 Y HA 0.197 4.747 4.550 -0.000 0.000 0.252 94 Y C 0.640 176.483 175.900 -0.095 0.000 1.091 94 Y CA -0.744 57.300 58.100 -0.092 0.000 1.276 94 Y CB 0.705 39.176 38.460 0.017 0.000 1.170 94 Y HN -0.208 nan 8.280 nan 0.000 0.517 95 V N -5.374 114.505 119.914 -0.058 0.000 3.074 95 V HA 0.480 4.600 4.120 -0.000 0.000 0.314 95 V C -0.101 175.955 176.094 -0.064 0.000 1.117 95 V CA -1.656 60.539 62.300 -0.175 0.000 1.014 95 V CB 1.554 33.076 31.823 -0.502 0.000 1.057 95 V HN 0.174 nan 8.190 nan 0.000 0.438 96 F N -0.748 119.294 119.950 0.153 0.000 3.100 96 F HA -0.221 4.306 4.527 -0.000 0.000 0.284 96 F C 1.437 177.281 175.800 0.073 0.000 0.875 96 F CA 1.042 59.112 58.000 0.117 0.000 1.039 96 F CB -2.496 36.588 39.000 0.140 0.000 1.111 96 F HN 0.809 nan 8.300 nan 0.000 0.575 97 K N 0.601 121.100 120.400 0.165 0.000 2.152 97 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 97 K C 1.575 178.209 176.600 0.057 0.000 1.048 97 K CA 1.706 58.033 56.287 0.067 0.000 0.933 97 K CB -0.267 32.241 32.500 0.014 0.000 0.721 97 K HN 0.591 nan 8.250 nan 0.000 0.447 98 D N 0.208 120.653 120.400 0.077 0.000 2.339 98 D HA 0.019 4.658 4.640 -0.000 0.000 0.217 98 D C 0.194 176.509 176.300 0.025 0.000 1.050 98 D CA -0.089 53.937 54.000 0.042 0.000 0.856 98 D CB -0.069 40.759 40.800 0.046 0.000 0.922 98 D HN -0.012 nan 8.370 nan 0.000 0.518 99 A N 0.952 123.794 122.820 0.036 0.000 2.540 99 A HA 0.129 4.449 4.320 -0.000 0.000 0.239 99 A C 1.464 179.016 177.584 -0.053 0.000 1.061 99 A CA -0.156 51.864 52.037 -0.028 0.000 0.758 99 A CB 0.365 19.334 19.000 -0.052 0.000 0.991 99 A HN 0.043 nan 8.150 nan 0.000 0.502 100 M N 1.090 120.644 119.600 -0.077 0.000 2.288 100 M HA 0.054 4.533 4.480 -0.000 0.000 0.266 100 M C 0.910 177.150 176.300 -0.100 0.000 1.072 100 M CA 1.348 56.602 55.300 -0.075 0.000 1.132 100 M CB -0.604 31.955 32.600 -0.069 0.000 1.386 100 M HN 0.581 nan 8.290 nan 0.000 0.432 101 R N 0.992 121.402 120.500 -0.149 0.000 2.599 101 R HA 0.439 4.779 4.340 -0.000 0.000 0.295 101 R C -0.910 175.238 176.300 -0.253 0.000 0.963 101 R CA -0.260 55.727 56.100 -0.188 0.000 0.883 101 R CB 1.674 31.841 30.300 -0.221 0.000 1.171 101 R HN 0.101 nan 8.270 nan 0.000 0.450 102 K N 1.966 122.234 120.400 -0.219 0.000 2.483 102 K HA 0.325 4.645 4.320 -0.000 0.000 0.256 102 K C -0.614 175.833 176.600 -0.255 0.000 0.961 102 K CA -0.583 55.575 56.287 -0.216 0.000 0.873 102 K CB 2.440 34.884 32.500 -0.093 0.000 1.107 102 K HN 0.268 nan 8.250 nan 0.000 0.432 103 V N 1.654 121.317 119.914 -0.418 0.000 2.667 103 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 103 V C -0.757 175.201 176.094 -0.227 0.000 1.048 103 V CA -0.110 61.979 62.300 -0.352 0.000 0.928 103 V CB 1.986 33.511 31.823 -0.497 0.000 1.004 103 V HN 0.704 nan 8.190 nan 0.000 0.444 104 T N 7.809 122.288 114.554 -0.125 0.000 2.749 104 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 104 T C -0.099 174.539 174.700 -0.103 0.000 0.970 104 T CA -0.199 61.863 62.100 -0.064 0.000 0.980 104 T CB 0.682 69.534 68.868 -0.027 0.000 0.924 104 T HN 0.646 nan 8.240 nan 0.000 0.456 105 L N 6.256 127.386 121.223 -0.155 0.000 2.455 105 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 105 L C -1.018 175.624 176.870 -0.380 0.000 1.174 105 L CA -1.650 53.001 54.840 -0.316 0.000 0.869 105 L CB 0.509 42.300 42.059 -0.447 0.000 1.130 105 L HN 0.428 nan 8.230 nan 0.000 0.474 106 P HA -0.056 nan 4.420 nan 0.000 0.279 106 P C -1.264 175.971 177.300 -0.109 0.000 1.451 106 P CA 0.619 63.605 63.100 -0.190 0.000 0.783 106 P CB -0.429 31.258 31.700 -0.022 0.000 1.490 107 Y N -4.751 115.686 120.300 0.229 0.000 2.624 107 Y HA 0.559 5.109 4.550 -0.000 0.000 0.334 107 Y C -0.002 176.065 175.900 0.278 0.000 1.155 107 Y CA -1.769 56.462 58.100 0.217 0.000 1.046 107 Y CB -0.063 38.518 38.460 0.203 0.000 1.316 107 Y HN -0.360 nan 8.280 nan 0.000 0.457 108 S N -0.154 115.758 115.700 0.353 0.000 2.624 108 S HA 0.455 4.925 4.470 -0.000 0.000 0.263 108 S C 0.829 175.418 174.600 -0.018 0.000 1.287 108 S CA -0.110 58.206 58.200 0.194 0.000 0.990 108 S CB 0.681 63.938 63.200 0.094 0.000 0.950 108 S HN 1.113 nan 8.310 nan 0.000 0.561 109 G N 1.534 109.993 108.800 -0.568 0.000 3.678 109 G HA2 0.164 4.124 3.960 -0.000 0.000 0.287 109 G HA3 0.164 4.124 3.960 -0.000 0.000 0.287 109 G C 0.159 174.716 174.900 -0.571 0.000 1.280 109 G CA -0.648 43.630 45.100 -1.370 0.000 1.118 109 G HN 0.709 nan 8.290 nan 0.000 0.563 110 N N -1.142 117.403 118.700 -0.258 0.000 2.459 110 N HA 0.191 4.931 4.740 -0.000 0.000 0.288 110 N C 0.122 175.553 175.510 -0.131 0.000 1.186 110 N CA -0.812 52.130 53.050 -0.180 0.000 0.917 110 N CB 1.260 39.739 38.487 -0.014 0.000 1.219 110 N HN -0.073 nan 8.380 nan 0.000 0.525 111 Y N 0.309 120.590 120.300 -0.031 0.000 2.352 111 Y HA -0.078 4.472 4.550 -0.000 0.000 0.292 111 Y C 1.950 177.835 175.900 -0.025 0.000 1.136 111 Y CA 1.011 59.088 58.100 -0.038 0.000 1.227 111 Y CB -0.336 38.107 38.460 -0.028 0.000 0.991 111 Y HN 0.605 nan 8.280 nan 0.000 0.545 112 E N -0.264 120.022 120.200 0.144 0.000 2.047 112 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 112 E C 2.248 178.883 176.600 0.059 0.000 0.987 112 E CA 0.964 57.418 56.400 0.090 0.000 0.799 112 E CB -0.101 29.646 29.700 0.078 0.000 0.752 112 E HN 0.171 nan 8.360 nan 0.000 0.449 113 R N 0.096 120.627 120.500 0.052 0.000 2.090 113 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 113 R C 2.480 178.767 176.300 -0.022 0.000 1.110 113 R CA 0.710 56.840 56.100 0.049 0.000 0.973 113 R CB -0.773 29.583 30.300 0.094 0.000 0.869 113 R HN 0.264 nan 8.270 nan 0.000 0.440 114 L N 0.898 122.086 121.223 -0.057 0.000 2.056 114 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 114 L C 2.613 179.423 176.870 -0.099 0.000 1.078 114 L CA 1.345 56.086 54.840 -0.166 0.000 0.749 114 L CB -0.402 41.622 42.059 -0.058 0.000 0.901 114 L HN 0.201 nan 8.230 nan 0.000 0.433 115 Q N -0.769 119.023 119.800 -0.013 0.000 2.084 115 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 115 Q C 2.195 178.182 176.000 -0.022 0.000 0.978 115 Q CA 2.011 57.805 55.803 -0.015 0.000 0.844 115 Q CB -0.217 28.522 28.738 0.003 0.000 0.898 115 Q HN 0.463 nan 8.270 nan 0.000 0.426 116 T N 0.858 115.406 114.554 -0.009 0.000 2.746 116 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 116 T C 1.888 176.584 174.700 -0.006 0.000 1.039 116 T CA 1.257 63.358 62.100 0.003 0.000 1.142 116 T CB -0.268 68.615 68.868 0.025 0.000 0.866 116 T HN 0.393 nan 8.240 nan 0.000 0.444 117 A N 1.105 123.901 122.820 -0.040 0.000 1.972 117 A HA 0.225 4.545 4.320 -0.000 0.000 0.219 117 A C 2.477 180.035 177.584 -0.043 0.000 1.169 117 A CA 1.680 53.692 52.037 -0.042 0.000 0.635 117 A CB -0.750 18.144 19.000 -0.177 0.000 0.810 117 A HN 0.507 nan 8.150 nan 0.000 0.446 118 A N -1.906 120.874 122.820 -0.068 0.000 2.081 118 A HA 0.407 4.727 4.320 -0.000 0.000 0.214 118 A C 1.868 179.436 177.584 -0.027 0.000 1.158 118 A CA 1.235 53.244 52.037 -0.047 0.000 0.724 118 A CB -0.818 18.148 19.000 -0.056 0.000 0.826 118 A HN 1.872 nan 8.150 nan 0.000 0.463 119 G N -0.678 108.109 108.800 -0.021 0.000 2.198 119 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 119 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 119 G C -0.025 174.863 174.900 -0.020 0.000 1.025 119 G CA 0.806 45.898 45.100 -0.013 0.000 0.769 119 G HN 0.640 nan 8.290 nan 0.000 0.507 120 K N -0.241 120.142 120.400 -0.028 0.000 2.546 120 K HA 0.573 4.893 4.320 -0.000 0.000 0.264 120 K C 0.161 176.734 176.600 -0.046 0.000 0.937 120 K CA -1.121 55.145 56.287 -0.036 0.000 0.833 120 K CB 2.003 34.478 32.500 -0.041 0.000 1.378 120 K HN 0.235 nan 8.250 nan 0.000 0.432 121 I N -0.742 119.795 120.570 -0.054 0.000 2.566 121 I HA 0.360 4.530 4.170 -0.000 0.000 0.303 121 I C 1.054 177.107 176.117 -0.107 0.000 0.983 121 I CA -0.637 60.619 61.300 -0.073 0.000 1.235 121 I CB 1.065 39.027 38.000 -0.063 0.000 1.386 121 I HN 0.649 nan 8.210 nan 0.000 0.494 122 R N 1.671 122.075 120.500 -0.160 0.000 2.133 122 R HA -0.215 4.125 4.340 -0.000 0.000 0.247 122 R C 1.579 177.778 176.300 -0.169 0.000 1.151 122 R CA 2.333 58.309 56.100 -0.206 0.000 0.971 122 R CB -0.196 29.903 30.300 -0.335 0.000 0.866 122 R HN 0.717 nan 8.270 nan 0.000 0.447 123 E N 0.063 120.180 120.200 -0.137 0.000 2.219 123 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 123 E C 0.819 177.355 176.600 -0.106 0.000 0.998 123 E CA 1.043 57.376 56.400 -0.112 0.000 0.818 123 E CB -0.027 29.626 29.700 -0.079 0.000 0.741 123 E HN 0.326 nan 8.360 nan 0.000 0.477 124 N N -0.027 118.614 118.700 -0.098 0.000 2.214 124 N HA 0.064 4.804 4.740 -0.000 0.000 0.214 124 N C -0.611 174.843 175.510 -0.093 0.000 1.132 124 N CA 0.093 53.092 53.050 -0.084 0.000 0.856 124 N CB 0.951 39.402 38.487 -0.060 0.000 1.020 124 N HN 0.060 nan 8.380 nan 0.000 0.509 125 I N 2.238 122.736 120.570 -0.121 0.000 2.328 125 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 125 I C -2.288 173.728 176.117 -0.169 0.000 1.012 125 I CA -3.073 58.155 61.300 -0.120 0.000 1.195 125 I CB 0.927 38.862 38.000 -0.109 0.000 1.350 125 I HN -0.355 nan 8.210 nan 0.000 0.464 126 P HA 0.229 nan 4.420 nan 0.000 0.266 126 P C -0.277 176.889 177.300 -0.225 0.000 1.195 126 P CA 0.237 63.220 63.100 -0.195 0.000 0.768 126 P CB 0.807 32.450 31.700 -0.095 0.000 0.838 127 L N 1.260 122.258 121.223 -0.375 0.000 2.216 127 L HA 0.890 5.230 4.340 -0.000 0.000 0.260 127 L C 0.697 177.580 176.870 0.022 0.000 1.036 127 L CA -0.770 53.915 54.840 -0.258 0.000 0.914 127 L CB 1.380 43.178 42.059 -0.435 0.000 1.501 127 L HN 0.641 nan 8.230 nan 0.000 0.485 128 G N -0.818 108.094 108.800 0.186 0.000 2.497 128 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.686 128 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.686 128 G C -0.085 174.832 174.900 0.029 0.000 1.288 128 G CA -0.484 44.739 45.100 0.204 0.000 0.899 128 G HN 0.499 nan 8.290 nan 0.000 0.608 129 L N 0.273 121.487 121.223 -0.016 0.000 2.083 129 L HA -0.043 4.297 4.340 -0.000 0.000 0.209 129 L C -0.016 176.868 176.870 0.023 0.000 1.083 129 L CA 2.126 56.965 54.840 -0.002 0.000 0.752 129 L CB -1.210 40.882 42.059 0.055 0.000 0.899 129 L HN 0.423 nan 8.230 nan 0.000 0.433 130 P HA -0.118 nan 4.420 nan 0.000 0.218 130 P C 1.456 178.779 177.300 0.038 0.000 1.149 130 P CA 1.533 64.709 63.100 0.126 0.000 0.817 130 P CB 0.048 31.837 31.700 0.149 0.000 0.785 131 A N -0.692 122.141 122.820 0.022 0.000 1.929 131 A HA -0.132 4.187 4.320 -0.000 0.000 0.216 131 A C 2.076 179.643 177.584 -0.028 0.000 1.176 131 A CA 1.163 53.196 52.037 -0.006 0.000 0.628 131 A CB -1.559 17.429 19.000 -0.020 0.000 0.816 131 A HN 0.143 nan 8.150 nan 0.000 0.444 132 L N 0.498 121.702 121.223 -0.033 0.000 2.056 132 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 132 L C 1.958 178.773 176.870 -0.091 0.000 1.078 132 L CA 2.721 57.541 54.840 -0.034 0.000 0.749 132 L CB -0.695 41.370 42.059 0.010 0.000 0.901 132 L HN 0.526 nan 8.230 nan 0.000 0.433 133 D N -1.333 118.956 120.400 -0.185 0.000 2.116 133 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 133 D C 2.074 178.292 176.300 -0.138 0.000 0.998 133 D CA 1.779 55.593 54.000 -0.311 0.000 0.836 133 D CB -0.055 40.384 40.800 -0.602 0.000 0.951 133 D HN 0.362 nan 8.370 nan 0.000 0.449 134 S N -0.707 114.954 115.700 -0.066 0.000 2.368 134 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 134 S C 2.070 176.657 174.600 -0.021 0.000 1.030 134 S CA 1.089 59.277 58.200 -0.020 0.000 0.999 134 S CB -0.534 62.663 63.200 -0.004 0.000 0.844 134 S HN 0.501 nan 8.310 nan 0.000 0.459 135 A N 1.194 123.992 122.820 -0.038 0.000 1.933 135 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 135 A C 2.043 179.589 177.584 -0.063 0.000 1.175 135 A CA 1.207 53.216 52.037 -0.045 0.000 0.628 135 A CB -0.671 18.302 19.000 -0.046 0.000 0.814 135 A HN 0.503 nan 8.150 nan 0.000 0.444 136 I N -0.597 119.933 120.570 -0.067 0.000 2.226 136 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 136 I C 2.573 178.692 176.117 0.002 0.000 1.100 136 I CA 1.684 62.943 61.300 -0.068 0.000 1.374 136 I CB -0.515 37.432 38.000 -0.088 0.000 1.057 136 I HN 0.246 nan 8.210 nan 0.000 0.413 137 T N -0.157 114.414 114.554 0.028 0.000 2.708 137 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 137 T C 1.893 176.743 174.700 0.249 0.000 1.037 137 T CA 2.045 64.239 62.100 0.156 0.000 1.146 137 T CB -0.340 68.605 68.868 0.129 0.000 0.865 137 T HN 0.346 nan 8.240 nan 0.000 0.435 138 T N 2.063 116.690 114.554 0.121 0.000 2.867 138 T HA 0.092 4.442 4.350 -0.000 0.000 0.268 138 T C 1.874 176.622 174.700 0.081 0.000 1.057 138 T CA 0.773 62.931 62.100 0.097 0.000 1.136 138 T CB -0.268 68.614 68.868 0.022 0.000 0.874 138 T HN 0.269 nan 8.240 nan 0.000 0.466 139 L N -0.641 120.587 121.223 0.008 0.000 2.209 139 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 139 L C 2.116 179.038 176.870 0.087 0.000 1.094 139 L CA 0.651 55.440 54.840 -0.085 0.000 0.790 139 L CB -0.413 41.292 42.059 -0.589 0.000 0.932 139 L HN 0.181 nan 8.230 nan 0.000 0.447 140 F N 0.083 119.995 119.950 -0.064 0.000 2.186 140 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 140 F C 0.916 176.573 175.800 -0.239 0.000 1.090 140 F CA 1.125 59.038 58.000 -0.145 0.000 1.307 140 F CB 0.080 38.917 39.000 -0.272 0.000 1.019 140 F HN -0.049 nan 8.300 nan 0.000 0.489 141 Y N 0.079 120.506 120.300 0.213 0.000 2.783 141 Y HA 0.151 4.701 4.550 -0.000 0.000 0.382 141 Y C -0.554 175.405 175.900 0.099 0.000 1.076 141 Y CA -1.385 56.788 58.100 0.122 0.000 1.530 141 Y CB -1.300 37.250 38.460 0.150 0.000 1.546 141 Y HN -0.030 nan 8.280 nan 0.000 0.537 142 Y N 2.460 122.782 120.300 0.037 0.000 2.910 142 Y HA -0.211 4.339 4.550 -0.000 0.000 0.358 142 Y C 0.018 175.958 175.900 0.066 0.000 1.293 142 Y CA 0.335 58.434 58.100 -0.001 0.000 1.630 142 Y CB -0.027 38.387 38.460 -0.077 0.000 1.178 142 Y HN 0.514 nan 8.280 nan 0.000 0.550 143 N N 4.737 123.139 118.700 -0.497 0.000 2.483 143 N HA 0.481 5.221 4.740 -0.000 0.000 0.267 143 N C 0.374 175.475 175.510 -0.682 0.000 0.998 143 N CA 0.191 52.989 53.050 -0.421 0.000 0.918 143 N CB 1.295 39.686 38.487 -0.159 0.000 1.215 143 N HN 0.685 nan 8.380 nan 0.000 0.500 144 A N 3.450 125.840 122.820 -0.717 0.000 1.948 144 A HA -0.204 4.115 4.320 -0.000 0.000 0.220 144 A C 1.531 179.044 177.584 -0.119 0.000 1.177 144 A CA 1.489 53.266 52.037 -0.433 0.000 0.636 144 A CB -0.353 18.593 19.000 -0.090 0.000 0.815 144 A HN 0.762 nan 8.150 nan 0.000 0.449 145 N N -0.369 118.273 118.700 -0.096 0.000 2.467 145 N HA -0.025 4.714 4.740 -0.000 0.000 0.184 145 N C 1.236 176.729 175.510 -0.028 0.000 1.106 145 N CA 1.197 54.232 53.050 -0.025 0.000 0.892 145 N CB 0.109 38.586 38.487 -0.017 0.000 0.969 145 N HN 0.643 nan 8.380 nan 0.000 0.454 146 S N -1.933 113.729 115.700 -0.063 0.000 2.666 146 S HA 0.414 4.884 4.470 -0.000 0.000 0.239 146 S C 1.663 176.248 174.600 -0.025 0.000 1.031 146 S CA -0.015 58.160 58.200 -0.041 0.000 1.015 146 S CB 0.470 63.643 63.200 -0.046 0.000 0.981 146 S HN 0.167 nan 8.310 nan 0.000 0.547 147 A N 2.373 125.185 122.820 -0.012 0.000 1.873 147 A HA 0.348 4.668 4.320 -0.000 0.000 0.215 147 A C 2.466 180.128 177.584 0.130 0.000 1.186 147 A CA 1.580 53.671 52.037 0.091 0.000 0.616 147 A CB -1.454 17.700 19.000 0.257 0.000 0.823 147 A HN 0.843 nan 8.150 nan 0.000 0.442 148 A N -0.650 122.224 122.820 0.090 0.000 1.873 148 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 148 A C 2.522 180.089 177.584 -0.029 0.000 1.193 148 A CA 2.468 54.452 52.037 -0.088 0.000 0.629 148 A CB -1.177 17.641 19.000 -0.305 0.000 0.826 148 A HN 0.584 nan 8.150 nan 0.000 0.447 149 S N -0.718 114.968 115.700 -0.025 0.000 2.368 149 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 149 S C 2.145 176.742 174.600 -0.004 0.000 1.030 149 S CA 1.596 59.784 58.200 -0.019 0.000 0.999 149 S CB -0.485 62.698 63.200 -0.027 0.000 0.844 149 S HN 0.850 nan 8.310 nan 0.000 0.459 150 A N 1.119 123.938 122.820 -0.002 0.000 1.930 150 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 150 A C 2.152 179.733 177.584 -0.004 0.000 1.175 150 A CA 1.205 53.233 52.037 -0.016 0.000 0.627 150 A CB -0.682 18.296 19.000 -0.036 0.000 0.815 150 A HN 0.570 nan 8.150 nan 0.000 0.443 151 L N -1.200 120.047 121.223 0.040 0.000 2.131 151 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 151 L C 2.793 179.736 176.870 0.122 0.000 1.092 151 L CA 1.243 56.143 54.840 0.099 0.000 0.759 151 L CB -0.407 41.801 42.059 0.248 0.000 0.903 151 L HN 0.418 nan 8.230 nan 0.000 0.435 152 M N -1.210 118.455 119.600 0.109 0.000 2.175 152 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 152 M C 2.253 178.606 176.300 0.087 0.000 1.063 152 M CA 1.223 56.612 55.300 0.149 0.000 1.119 152 M CB -0.187 32.477 32.600 0.106 0.000 1.377 152 M HN 0.089 nan 8.290 nan 0.000 0.415 153 V N 0.461 120.393 119.914 0.030 0.000 2.358 153 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 153 V C 2.286 178.400 176.094 0.033 0.000 1.047 153 V CA 1.425 63.727 62.300 0.003 0.000 1.035 153 V CB -0.682 31.129 31.823 -0.020 0.000 0.658 153 V HN 0.394 nan 8.190 nan 0.000 0.452 154 L N 0.163 121.408 121.223 0.037 0.000 1.989 154 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 154 L C 2.210 179.129 176.870 0.081 0.000 1.071 154 L CA 2.004 56.874 54.840 0.049 0.000 0.749 154 L CB -0.549 41.519 42.059 0.015 0.000 0.890 154 L HN 0.216 nan 8.230 nan 0.000 0.431 155 I N -0.726 119.900 120.570 0.094 0.000 2.163 155 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 155 I C 2.517 178.680 176.117 0.076 0.000 1.085 155 I CA 1.642 62.988 61.300 0.078 0.000 1.347 155 I CB -0.405 37.634 38.000 0.065 0.000 1.044 155 I HN 0.438 nan 8.210 nan 0.000 0.408 156 Q N -0.097 119.766 119.800 0.105 0.000 2.224 156 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 156 Q C 2.131 178.183 176.000 0.086 0.000 0.970 156 Q CA 1.346 57.200 55.803 0.085 0.000 0.865 156 Q CB -0.028 28.735 28.738 0.042 0.000 0.922 156 Q HN 0.417 nan 8.270 nan 0.000 0.445 157 S N -0.218 115.544 115.700 0.103 0.000 2.562 157 S HA -0.032 4.438 4.470 -0.000 0.000 0.221 157 S C 1.534 176.258 174.600 0.208 0.000 0.975 157 S CA 1.118 59.425 58.200 0.178 0.000 0.918 157 S CB 0.107 63.402 63.200 0.157 0.000 0.772 157 S HN 0.568 nan 8.310 nan 0.000 0.531 158 T N -1.954 112.658 114.554 0.096 0.000 3.400 158 T HA 0.176 4.526 4.350 -0.000 0.000 0.228 158 T C 1.829 176.474 174.700 -0.091 0.000 0.992 158 T CA 0.443 62.548 62.100 0.007 0.000 1.222 158 T CB -0.594 68.321 68.868 0.079 0.000 1.236 158 T HN 0.093 nan 8.240 nan 0.000 0.357 159 S N 2.008 117.660 115.700 -0.081 0.000 2.353 159 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 159 S C 2.076 176.550 174.600 -0.209 0.000 1.035 159 S CA 1.474 59.573 58.200 -0.168 0.000 1.025 159 S CB -0.499 62.584 63.200 -0.196 0.000 0.902 159 S HN 0.496 nan 8.310 nan 0.000 0.440 160 E N 1.659 121.794 120.200 -0.109 0.000 2.072 160 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 160 E C 2.398 178.995 176.600 -0.005 0.000 0.985 160 E CA 1.068 57.437 56.400 -0.052 0.000 0.801 160 E CB -0.583 29.152 29.700 0.059 0.000 0.750 160 E HN 0.506 nan 8.360 nan 0.000 0.452 161 A N 1.585 124.408 122.820 0.005 0.000 1.972 161 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 161 A C 2.402 179.932 177.584 -0.090 0.000 1.169 161 A CA 1.922 53.968 52.037 0.015 0.000 0.635 161 A CB -0.460 18.571 19.000 0.051 0.000 0.810 161 A HN 0.262 nan 8.150 nan 0.000 0.446 162 A N -0.249 122.464 122.820 -0.178 0.000 1.929 162 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 162 A C 2.204 179.652 177.584 -0.227 0.000 1.176 162 A CA 1.358 53.261 52.037 -0.223 0.000 0.628 162 A CB -0.351 18.499 19.000 -0.250 0.000 0.816 162 A HN 0.540 nan 8.150 nan 0.000 0.444 163 R N -2.425 117.876 120.500 -0.332 0.000 2.148 163 R HA 0.037 4.377 4.340 -0.000 0.000 0.223 163 R C -0.632 175.357 176.300 -0.518 0.000 1.088 163 R CA 0.685 56.448 56.100 -0.562 0.000 0.985 163 R CB -0.040 29.583 30.300 -1.128 0.000 0.880 163 R HN 0.546 nan 8.270 nan 0.000 0.451 164 Y N -0.400 119.866 120.300 -0.056 0.000 2.346 164 Y HA 0.248 4.798 4.550 -0.000 0.000 0.332 164 Y C 0.519 176.460 175.900 0.068 0.000 0.985 164 Y CA -1.059 57.071 58.100 0.051 0.000 1.112 164 Y CB 1.765 40.288 38.460 0.105 0.000 1.170 164 Y HN -0.312 nan 8.280 nan 0.000 0.447 165 K N 1.776 122.327 120.400 0.250 0.000 2.103 165 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 165 K C 1.610 178.334 176.600 0.207 0.000 1.048 165 K CA 1.665 58.056 56.287 0.173 0.000 0.930 165 K CB -0.076 32.511 32.500 0.147 0.000 0.716 165 K HN 0.647 nan 8.250 nan 0.000 0.444 166 F N 1.553 121.578 119.950 0.125 0.000 2.146 166 F HA -0.188 4.338 4.527 -0.000 0.000 0.298 166 F C 1.753 177.603 175.800 0.084 0.000 1.096 166 F CA 1.108 59.153 58.000 0.076 0.000 1.275 166 F CB 0.040 39.062 39.000 0.037 0.000 1.008 166 F HN -0.114 nan 8.300 nan 0.000 0.480 167 I N 0.649 121.320 120.570 0.168 0.000 2.252 167 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 167 I C 2.447 178.606 176.117 0.069 0.000 1.102 167 I CA 1.514 62.864 61.300 0.084 0.000 1.385 167 I CB -1.565 36.544 38.000 0.181 0.000 1.064 167 I HN 0.328 nan 8.210 nan 0.000 0.414 168 E N 0.938 121.204 120.200 0.110 0.000 2.038 168 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 168 E C 2.179 178.876 176.600 0.162 0.000 1.000 168 E CA 1.656 58.160 56.400 0.172 0.000 0.803 168 E CB -0.161 29.564 29.700 0.041 0.000 0.750 168 E HN 0.490 nan 8.360 nan 0.000 0.448 169 Q N -0.195 119.610 119.800 0.009 0.000 2.084 169 Q HA -0.206 4.133 4.340 -0.000 0.000 0.202 169 Q C 2.160 178.046 176.000 -0.191 0.000 0.978 169 Q CA 1.346 57.110 55.803 -0.064 0.000 0.844 169 Q CB -0.005 28.679 28.738 -0.090 0.000 0.898 169 Q HN 0.340 nan 8.270 nan 0.000 0.426 170 Q N 0.187 119.781 119.800 -0.343 0.000 2.079 170 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 170 Q C 2.226 177.995 176.000 -0.386 0.000 0.974 170 Q CA 1.076 56.600 55.803 -0.466 0.000 0.840 170 Q CB -0.144 28.281 28.738 -0.520 0.000 0.898 170 Q HN 0.492 nan 8.270 nan 0.000 0.430 171 I N -0.237 120.272 120.570 -0.101 0.000 2.286 171 I HA -0.126 4.043 4.170 -0.000 0.000 0.245 171 I C 2.191 178.126 176.117 -0.304 0.000 1.104 171 I CA 1.070 62.334 61.300 -0.060 0.000 1.397 171 I CB -0.412 37.580 38.000 -0.014 0.000 1.072 171 I HN 0.174 nan 8.210 nan 0.000 0.417 172 G N 0.483 109.123 108.800 -0.267 0.000 2.534 172 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 172 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 172 G C 1.654 176.478 174.900 -0.126 0.000 1.128 172 G CA 0.362 45.327 45.100 -0.226 0.000 0.784 172 G HN 0.285 nan 8.290 nan 0.000 0.542 173 K N -0.043 120.253 120.400 -0.174 0.000 2.217 173 K HA 0.053 4.372 4.320 -0.000 0.000 0.202 173 K C 0.777 177.272 176.600 -0.174 0.000 1.051 173 K CA 0.122 56.309 56.287 -0.167 0.000 0.952 173 K CB 0.074 32.437 32.500 -0.228 0.000 0.736 173 K HN -0.004 nan 8.250 nan 0.000 0.453 174 R N 0.857 121.221 120.500 -0.226 0.000 2.891 174 R HA 0.097 4.437 4.340 -0.000 0.000 0.248 174 R C 0.540 176.809 176.300 -0.053 0.000 1.439 174 R CA -0.122 55.893 56.100 -0.143 0.000 1.288 174 R CB 0.634 30.858 30.300 -0.127 0.000 1.212 174 R HN -0.002 nan 8.270 nan 0.000 0.605 175 V N 0.513 120.411 119.914 -0.026 0.000 2.446 175 V HA -0.082 4.037 4.120 -0.000 0.000 0.244 175 V C 0.714 176.841 176.094 0.055 0.000 1.039 175 V CA 1.485 63.801 62.300 0.027 0.000 1.045 175 V CB 0.033 31.873 31.823 0.029 0.000 0.681 175 V HN 0.543 nan 8.190 nan 0.000 0.459 176 D N -0.894 119.521 120.400 0.025 0.000 2.431 176 D HA 0.207 4.847 4.640 -0.000 0.000 0.213 176 D C 0.405 176.722 176.300 0.029 0.000 1.130 176 D CA 0.202 54.216 54.000 0.023 0.000 0.834 176 D CB 0.630 41.424 40.800 -0.009 0.000 0.985 176 D HN 0.284 nan 8.370 nan 0.000 0.504 177 K N -0.058 120.363 120.400 0.035 0.000 2.466 177 K HA 0.471 4.791 4.320 -0.000 0.000 0.260 177 K C 0.283 176.936 176.600 0.088 0.000 1.011 177 K CA -0.511 55.804 56.287 0.047 0.000 0.871 177 K CB 1.538 34.055 32.500 0.029 0.000 1.404 177 K HN -0.013 nan 8.250 nan 0.000 0.450 178 T N -2.125 112.496 114.554 0.112 0.000 2.893 178 T HA 0.852 5.202 4.350 -0.000 0.000 0.279 178 T C -0.245 174.631 174.700 0.294 0.000 0.991 178 T CA -0.589 61.616 62.100 0.175 0.000 0.950 178 T CB 0.565 69.477 68.868 0.074 0.000 1.223 178 T HN 0.483 nan 8.240 nan 0.000 0.585 179 F N -1.726 118.203 119.950 -0.035 0.000 2.688 179 F HA 0.616 5.143 4.527 -0.000 0.000 0.308 179 F C -2.120 173.660 175.800 -0.034 0.000 1.117 179 F CA -1.841 56.139 58.000 -0.033 0.000 0.976 179 F CB 0.588 39.563 39.000 -0.041 0.000 1.291 179 F HN 0.617 nan 8.300 nan 0.000 0.439 180 L N 4.680 125.832 121.223 -0.119 0.000 2.331 180 L HA 0.436 4.776 4.340 -0.000 0.000 0.278 180 L C -1.952 174.738 176.870 -0.301 0.000 1.106 180 L CA -1.779 52.914 54.840 -0.245 0.000 0.824 180 L CB 1.240 43.243 42.059 -0.094 0.000 1.142 180 L HN 0.480 nan 8.230 nan 0.000 0.443 181 P HA 0.039 nan 4.420 nan 0.000 0.269 181 P C -0.461 176.824 177.300 -0.025 0.000 1.209 181 P CA -0.364 62.579 63.100 -0.261 0.000 0.776 181 P CB 0.887 32.421 31.700 -0.276 0.000 0.876 182 S N 2.264 118.032 115.700 0.113 0.000 2.600 182 S HA 0.148 4.618 4.470 -0.000 0.000 0.265 182 S C 1.631 176.262 174.600 0.052 0.000 1.325 182 S CA -0.729 57.533 58.200 0.103 0.000 1.002 182 S CB 0.116 63.420 63.200 0.174 0.000 0.921 182 S HN 0.381 nan 8.310 nan 0.000 0.554 183 L N 0.894 122.134 121.223 0.027 0.000 2.187 183 L HA -0.134 4.205 4.340 -0.000 0.000 0.213 183 L C 2.980 179.849 176.870 -0.002 0.000 1.100 183 L CA 1.452 56.292 54.840 -0.001 0.000 0.765 183 L CB -1.175 40.880 42.059 -0.006 0.000 0.904 183 L HN 0.953 nan 8.230 nan 0.000 0.437 184 A N 0.500 123.330 122.820 0.015 0.000 1.883 184 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 184 A C 2.103 179.685 177.584 -0.002 0.000 1.186 184 A CA 1.727 53.747 52.037 -0.028 0.000 0.624 184 A CB -0.535 18.423 19.000 -0.071 0.000 0.822 184 A HN 0.262 nan 8.150 nan 0.000 0.444 185 I N -0.198 120.435 120.570 0.106 0.000 2.163 185 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 185 I C 2.207 178.316 176.117 -0.014 0.000 1.085 185 I CA 1.360 62.715 61.300 0.091 0.000 1.347 185 I CB -0.431 37.639 38.000 0.118 0.000 1.044 185 I HN 0.296 nan 8.210 nan 0.000 0.408 186 I N -0.640 119.911 120.570 -0.032 0.000 2.286 186 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 186 I C 2.672 178.767 176.117 -0.036 0.000 1.115 186 I CA 1.491 62.754 61.300 -0.063 0.000 1.392 186 I CB -0.585 37.367 38.000 -0.079 0.000 1.065 186 I HN 0.203 nan 8.210 nan 0.000 0.418 187 S N 0.778 116.458 115.700 -0.035 0.000 2.356 187 S HA -0.126 4.344 4.470 -0.000 0.000 0.223 187 S C 2.110 176.696 174.600 -0.023 0.000 1.032 187 S CA 1.274 59.460 58.200 -0.022 0.000 1.005 187 S CB -0.374 62.803 63.200 -0.038 0.000 0.867 187 S HN 0.363 nan 8.310 nan 0.000 0.449 188 L N 1.052 122.202 121.223 -0.122 0.000 2.012 188 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 188 L C 2.770 179.640 176.870 -0.001 0.000 1.073 188 L CA 1.808 56.464 54.840 -0.306 0.000 0.748 188 L CB -0.660 40.920 42.059 -0.798 0.000 0.891 188 L HN 0.421 nan 8.230 nan 0.000 0.431 189 E N 0.040 120.273 120.200 0.054 0.000 2.038 189 E HA -0.215 4.134 4.350 -0.000 0.000 0.195 189 E C 1.945 178.715 176.600 0.284 0.000 1.000 189 E CA 1.393 57.925 56.400 0.220 0.000 0.803 189 E CB -0.196 29.577 29.700 0.122 0.000 0.750 189 E HN 0.479 nan 8.360 nan 0.000 0.448 190 N N 0.390 119.200 118.700 0.184 0.000 2.244 190 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 190 N C 1.542 177.178 175.510 0.211 0.000 1.016 190 N CA 0.914 54.077 53.050 0.187 0.000 0.866 190 N CB -0.057 38.495 38.487 0.109 0.000 0.980 190 N HN -0.021 nan 8.380 nan 0.000 0.430 191 S N -0.379 115.451 115.700 0.215 0.000 2.575 191 S HA 0.009 4.478 4.470 -0.000 0.000 0.215 191 S C 1.247 176.022 174.600 0.292 0.000 0.966 191 S CA -0.524 57.799 58.200 0.204 0.000 0.911 191 S CB 0.006 63.298 63.200 0.154 0.000 0.780 191 S HN 0.466 nan 8.310 nan 0.000 0.514 192 W N 2.801 124.240 121.300 0.232 0.000 2.317 192 W HA -0.219 4.441 4.660 -0.000 0.000 0.318 192 W C 2.556 179.140 176.519 0.108 0.000 1.227 192 W CA 1.608 59.089 57.345 0.227 0.000 1.269 192 W CB -0.856 28.732 29.460 0.213 0.000 1.155 192 W HN 0.274 nan 8.180 nan 0.000 0.484 193 S N 0.040 115.756 115.700 0.026 0.000 2.353 193 S HA -0.247 4.222 4.470 -0.000 0.000 0.222 193 S C 2.050 176.514 174.600 -0.228 0.000 1.035 193 S CA 2.456 60.509 58.200 -0.244 0.000 1.025 193 S CB -1.022 62.170 63.200 -0.013 0.000 0.902 193 S HN 0.365 nan 8.310 nan 0.000 0.440 194 A N 1.016 123.785 122.820 -0.084 0.000 1.933 194 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 194 A C 2.164 179.666 177.584 -0.136 0.000 1.175 194 A CA 1.625 53.609 52.037 -0.087 0.000 0.628 194 A CB -0.834 18.157 19.000 -0.015 0.000 0.814 194 A HN 0.562 nan 8.150 nan 0.000 0.444 195 L N -0.153 121.019 121.223 -0.085 0.000 2.027 195 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 195 L C 2.642 179.389 176.870 -0.205 0.000 1.074 195 L CA 2.569 57.366 54.840 -0.071 0.000 0.745 195 L CB -0.888 41.240 42.059 0.115 0.000 0.898 195 L HN 0.374 nan 8.230 nan 0.000 0.433 196 S N -0.589 114.927 115.700 -0.306 0.000 2.359 196 S HA -0.283 4.187 4.470 -0.000 0.000 0.223 196 S C 2.104 176.527 174.600 -0.295 0.000 1.039 196 S CA 1.860 59.847 58.200 -0.355 0.000 1.042 196 S CB -0.310 62.492 63.200 -0.665 0.000 0.915 196 S HN 0.543 nan 8.310 nan 0.000 0.439 197 K N 0.048 120.265 120.400 -0.305 0.000 2.103 197 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 197 K C 2.495 178.926 176.600 -0.283 0.000 1.048 197 K CA 1.359 57.498 56.287 -0.247 0.000 0.930 197 K CB -0.212 32.164 32.500 -0.207 0.000 0.716 197 K HN 0.384 nan 8.250 nan 0.000 0.444 198 Q N 0.538 120.088 119.800 -0.417 0.000 2.172 198 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 198 Q C 2.084 177.638 176.000 -0.742 0.000 0.964 198 Q CA 1.027 56.401 55.803 -0.715 0.000 0.855 198 Q CB -0.055 27.933 28.738 -1.251 0.000 0.918 198 Q HN 0.412 nan 8.270 nan 0.000 0.444 199 I N 0.472 120.754 120.570 -0.480 0.000 2.353 199 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 199 I C 2.294 178.404 176.117 -0.010 0.000 1.119 199 I CA 0.935 62.140 61.300 -0.159 0.000 1.417 199 I CB -0.104 37.888 38.000 -0.014 0.000 1.078 199 I HN 0.224 nan 8.210 nan 0.000 0.421 200 Q N 0.590 120.343 119.800 -0.078 0.000 2.050 200 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 200 Q C 2.356 178.336 176.000 -0.034 0.000 0.980 200 Q CA 1.538 57.316 55.803 -0.042 0.000 0.840 200 Q CB -0.111 28.575 28.738 -0.086 0.000 0.898 200 Q HN 0.511 nan 8.270 nan 0.000 0.424 201 I N 0.730 121.247 120.570 -0.088 0.000 2.315 201 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 201 I C 2.368 178.484 176.117 -0.001 0.000 1.117 201 I CA 0.787 62.050 61.300 -0.062 0.000 1.404 201 I CB -0.335 37.604 38.000 -0.102 0.000 1.071 201 I HN 0.161 nan 8.210 nan 0.000 0.419 202 A N 0.686 123.514 122.820 0.013 0.000 1.978 202 A HA -0.239 4.080 4.320 -0.000 0.000 0.220 202 A C 2.478 180.186 177.584 0.207 0.000 1.170 202 A CA 2.099 54.222 52.037 0.144 0.000 0.636 202 A CB -0.805 18.336 19.000 0.235 0.000 0.810 202 A HN 0.542 nan 8.150 nan 0.000 0.448 203 S N -0.332 115.503 115.700 0.225 0.000 2.447 203 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 203 S C 1.680 176.323 174.600 0.072 0.000 1.006 203 S CA 1.818 60.118 58.200 0.167 0.000 0.957 203 S CB -1.087 62.122 63.200 0.015 0.000 0.773 203 S HN 0.839 nan 8.310 nan 0.000 0.507 204 T N -1.854 112.731 114.554 0.051 0.000 3.086 204 T HA 0.258 4.607 4.350 -0.000 0.000 0.250 204 T C 0.668 175.391 174.700 0.038 0.000 1.074 204 T CA -0.061 62.055 62.100 0.026 0.000 0.988 204 T CB -0.645 68.226 68.868 0.005 0.000 0.988 204 T HN 0.543 nan 8.240 nan 0.000 0.530 205 N N 1.232 119.970 118.700 0.064 0.000 2.497 205 N HA 0.166 4.906 4.740 -0.000 0.000 0.284 205 N C -0.245 175.313 175.510 0.079 0.000 1.459 205 N CA -0.204 52.884 53.050 0.063 0.000 0.899 205 N CB -0.117 38.410 38.487 0.066 0.000 1.316 205 N HN 0.399 nan 8.380 nan 0.000 0.500 206 N N 0.325 119.076 118.700 0.085 0.000 2.727 206 N HA -0.221 4.518 4.740 -0.000 0.000 0.249 206 N C 0.596 176.172 175.510 0.110 0.000 1.048 206 N CA 0.623 53.726 53.050 0.090 0.000 0.714 206 N CB -0.885 37.637 38.487 0.057 0.000 0.959 206 N HN 0.698 nan 8.380 nan 0.000 0.544 207 G N -1.294 107.605 108.800 0.164 0.000 2.176 207 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.253 207 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.253 207 G C -0.296 174.663 174.900 0.098 0.000 0.979 207 G CA 0.586 45.762 45.100 0.126 0.000 0.641 207 G HN 0.471 nan 8.290 nan 0.000 0.530 208 Q N 0.145 120.020 119.800 0.125 0.000 2.256 208 Q HA 0.645 4.985 4.340 -0.000 0.000 0.257 208 Q C 0.024 176.196 176.000 0.287 0.000 0.936 208 Q CA -0.898 54.985 55.803 0.132 0.000 0.903 208 Q CB 1.170 29.948 28.738 0.067 0.000 1.263 208 Q HN 0.131 nan 8.270 nan 0.000 0.440 209 F N 1.264 121.203 119.950 -0.018 0.000 2.496 209 F HA 0.043 4.570 4.527 -0.000 0.000 0.344 209 F C 1.685 177.481 175.800 -0.008 0.000 1.155 209 F CA -0.268 57.724 58.000 -0.013 0.000 1.302 209 F CB 0.362 39.352 39.000 -0.018 0.000 1.159 209 F HN 0.601 nan 8.300 nan 0.000 0.595 210 E N -0.018 120.265 120.200 0.137 0.000 2.250 210 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 210 E C 0.148 176.796 176.600 0.080 0.000 0.986 210 E CA 0.441 56.886 56.400 0.076 0.000 0.849 210 E CB 0.396 30.111 29.700 0.024 0.000 0.797 210 E HN 0.299 nan 8.360 nan 0.000 0.482 211 S N 1.135 116.894 115.700 0.099 0.000 2.647 211 S HA 0.350 4.820 4.470 -0.000 0.000 0.300 211 S C -2.743 171.965 174.600 0.180 0.000 1.129 211 S CA -2.005 56.250 58.200 0.092 0.000 1.029 211 S CB 1.061 64.281 63.200 0.033 0.000 1.007 211 S HN -0.217 nan 8.310 nan 0.000 0.484 212 P HA 0.206 nan 4.420 nan 0.000 0.269 212 P C -1.252 176.144 177.300 0.162 0.000 1.209 212 P CA -0.386 62.810 63.100 0.160 0.000 0.776 212 P CB 0.546 32.285 31.700 0.067 0.000 0.876 213 V N 3.860 123.892 119.914 0.197 0.000 2.409 213 V HA 0.191 4.311 4.120 -0.000 0.000 0.291 213 V C 0.082 176.231 176.094 0.091 0.000 1.020 213 V CA -0.735 61.655 62.300 0.151 0.000 0.848 213 V CB 1.938 33.890 31.823 0.216 0.000 0.990 213 V HN 0.229 nan 8.190 nan 0.000 0.430 214 V N 7.059 127.008 119.914 0.059 0.000 2.461 214 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 214 V C 0.051 176.161 176.094 0.026 0.000 1.047 214 V CA -0.062 62.257 62.300 0.031 0.000 0.955 214 V CB 1.036 32.872 31.823 0.021 0.000 0.988 214 V HN 0.622 nan 8.190 nan 0.000 0.471 215 L N 5.149 126.375 121.223 0.006 0.000 2.327 215 L HA 0.663 5.003 4.340 -0.000 0.000 0.258 215 L C -0.738 176.112 176.870 -0.033 0.000 1.024 215 L CA -0.809 54.024 54.840 -0.011 0.000 0.825 215 L CB 2.525 44.571 42.059 -0.021 0.000 1.386 215 L HN 0.406 nan 8.230 nan 0.000 0.417 216 I N 1.631 122.171 120.570 -0.049 0.000 2.354 216 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 216 I C -0.367 175.692 176.117 -0.097 0.000 0.989 216 I CA -0.553 60.714 61.300 -0.055 0.000 1.188 216 I CB 1.570 39.545 38.000 -0.041 0.000 1.342 216 I HN 0.665 nan 8.210 nan 0.000 0.457 217 N N 5.220 123.858 118.700 -0.104 0.000 2.476 217 N HA 0.340 5.079 4.740 -0.000 0.000 0.287 217 N C 0.868 176.279 175.510 -0.165 0.000 1.262 217 N CA -0.435 52.516 53.050 -0.165 0.000 0.980 217 N CB 0.535 38.941 38.487 -0.136 0.000 1.163 217 N HN 0.566 nan 8.380 nan 0.000 0.592 218 A N -1.120 121.559 122.820 -0.235 0.000 2.076 218 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 218 A C 1.376 178.950 177.584 -0.018 0.000 1.160 218 A CA 1.358 53.316 52.037 -0.131 0.000 0.653 218 A CB -0.697 18.222 19.000 -0.135 0.000 0.801 218 A HN 0.671 nan 8.150 nan 0.000 0.455 219 Q N -0.413 119.365 119.800 -0.035 0.000 2.280 219 Q HA 0.173 4.513 4.340 -0.000 0.000 0.202 219 Q C 0.184 176.177 176.000 -0.011 0.000 0.903 219 Q CA 0.101 55.897 55.803 -0.011 0.000 0.948 219 Q CB 0.006 28.734 28.738 -0.017 0.000 1.058 219 Q HN 0.590 nan 8.270 nan 0.000 0.493 220 N N 0.461 119.150 118.700 -0.018 0.000 2.776 220 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 220 N C -1.042 174.455 175.510 -0.021 0.000 1.112 220 N CA 0.668 53.710 53.050 -0.014 0.000 0.733 220 N CB -0.631 37.856 38.487 -0.000 0.000 1.097 220 N HN 0.473 nan 8.380 nan 0.000 0.558 221 Q N 0.310 120.091 119.800 -0.031 0.000 2.241 221 Q HA 0.306 4.646 4.340 -0.000 0.000 0.254 221 Q C 0.439 176.419 176.000 -0.033 0.000 0.917 221 Q CA -0.437 55.349 55.803 -0.029 0.000 0.919 221 Q CB 1.777 30.497 28.738 -0.031 0.000 1.237 221 Q HN 0.114 nan 8.270 nan 0.000 0.434 222 R N 2.421 122.906 120.500 -0.025 0.000 2.248 222 R HA 0.290 4.630 4.340 -0.000 0.000 0.337 222 R C -1.181 175.104 176.300 -0.025 0.000 1.085 222 R CA -0.050 56.037 56.100 -0.022 0.000 0.934 222 R CB 0.122 30.413 30.300 -0.015 0.000 1.034 222 R HN 0.391 nan 8.270 nan 0.000 0.465 223 V N 2.801 122.697 119.914 -0.030 0.000 3.019 223 V HA 0.454 4.574 4.120 -0.000 0.000 0.317 223 V C -0.122 175.955 176.094 -0.028 0.000 1.094 223 V CA -0.719 61.560 62.300 -0.034 0.000 1.000 223 V CB 2.537 34.331 31.823 -0.047 0.000 1.060 223 V HN 0.711 nan 8.190 nan 0.000 0.443 224 T N 3.271 117.804 114.554 -0.035 0.000 2.824 224 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 224 T C -0.735 173.925 174.700 -0.067 0.000 0.993 224 T CA -0.195 61.887 62.100 -0.030 0.000 0.967 224 T CB 1.129 69.983 68.868 -0.023 0.000 0.960 224 T HN 0.283 nan 8.240 nan 0.000 0.441 225 I N 3.291 123.823 120.570 -0.063 0.000 2.331 225 I HA 0.366 4.535 4.170 -0.000 0.000 0.292 225 I C 1.443 177.329 176.117 -0.385 0.000 0.998 225 I CA -0.289 60.895 61.300 -0.194 0.000 1.267 225 I CB 1.348 39.300 38.000 -0.079 0.000 1.386 225 I HN 0.840 nan 8.210 nan 0.000 0.476 226 T N 0.415 114.590 114.554 -0.631 0.000 3.087 226 T HA 0.348 4.698 4.350 -0.000 0.000 0.283 226 T C 0.100 174.287 174.700 -0.854 0.000 0.956 226 T CA -0.274 61.447 62.100 -0.632 0.000 0.894 226 T CB -0.486 68.240 68.868 -0.235 0.000 1.160 226 T HN 0.619 nan 8.240 nan 0.000 0.532 227 N N -0.165 117.928 118.700 -1.011 0.000 2.708 227 N HA 0.364 5.103 4.740 -0.000 0.000 0.257 227 N C 0.443 175.674 175.510 -0.465 0.000 1.373 227 N CA -0.465 52.241 53.050 -0.573 0.000 0.843 227 N CB 1.326 39.653 38.487 -0.266 0.000 1.503 227 N HN 0.088 nan 8.380 nan 0.000 0.504 228 V N -3.337 116.443 119.914 -0.224 0.000 3.444 228 V HA 0.152 4.271 4.120 -0.000 0.000 0.271 228 V C -0.032 175.928 176.094 -0.223 0.000 1.188 228 V CA 1.053 63.204 62.300 -0.250 0.000 1.168 228 V CB -0.779 30.657 31.823 -0.645 0.000 0.810 228 V HN 0.616 nan 8.190 nan 0.000 0.500 229 D N 1.375 121.667 120.400 -0.180 0.000 2.339 229 D HA 0.323 4.963 4.640 -0.000 0.000 0.217 229 D C 1.224 177.461 176.300 -0.105 0.000 1.050 229 D CA 0.814 54.742 54.000 -0.120 0.000 0.856 229 D CB 0.558 41.301 40.800 -0.095 0.000 0.922 229 D HN 0.653 nan 8.370 nan 0.000 0.518 230 A N 0.417 123.157 122.820 -0.134 0.000 2.483 230 A HA 0.397 4.717 4.320 -0.000 0.000 0.238 230 A C 1.774 179.327 177.584 -0.052 0.000 1.070 230 A CA 0.380 52.354 52.037 -0.105 0.000 0.770 230 A CB 0.410 19.328 19.000 -0.137 0.000 1.008 230 A HN 0.187 nan 8.150 nan 0.000 0.497 231 G N 0.457 109.233 108.800 -0.041 0.000 2.442 231 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 231 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 231 G C 1.343 176.250 174.900 0.012 0.000 1.141 231 G CA 1.185 46.275 45.100 -0.016 0.000 0.763 231 G HN 0.998 nan 8.290 nan 0.000 0.554 232 V N 0.346 120.268 119.914 0.013 0.000 2.594 232 V HA -0.124 3.996 4.120 -0.000 0.000 0.253 232 V C 2.809 178.977 176.094 0.124 0.000 1.069 232 V CA 1.870 64.213 62.300 0.072 0.000 1.082 232 V CB -0.046 31.822 31.823 0.075 0.000 0.680 232 V HN 0.211 nan 8.190 nan 0.000 0.469 233 V N 0.465 120.428 119.914 0.082 0.000 2.446 233 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 233 V C 2.669 178.802 176.094 0.065 0.000 1.039 233 V CA 2.141 64.492 62.300 0.086 0.000 1.045 233 V CB -0.568 31.278 31.823 0.038 0.000 0.681 233 V HN 0.790 nan 8.190 nan 0.000 0.459 234 T N -2.859 111.717 114.554 0.038 0.000 3.035 234 T HA 0.010 4.360 4.350 -0.000 0.000 0.259 234 T C 1.171 175.906 174.700 0.058 0.000 1.078 234 T CA 1.097 63.221 62.100 0.040 0.000 1.132 234 T CB 0.054 68.932 68.868 0.017 0.000 0.900 234 T HN 0.383 nan 8.240 nan 0.000 0.480 235 S N 0.563 116.303 115.700 0.066 0.000 2.977 235 S HA 0.413 4.883 4.470 -0.000 0.000 0.250 235 S C 0.309 174.977 174.600 0.113 0.000 1.005 235 S CA -0.779 57.467 58.200 0.078 0.000 1.081 235 S CB -0.131 63.105 63.200 0.060 0.000 1.018 235 S HN 0.685 nan 8.310 nan 0.000 0.539 236 N N 0.313 119.099 118.700 0.144 0.000 2.951 236 N HA 0.217 4.957 4.740 -0.000 0.000 0.319 236 N C -0.524 175.148 175.510 0.270 0.000 0.803 236 N CA -0.373 52.810 53.050 0.222 0.000 1.448 236 N CB 0.036 38.654 38.487 0.218 0.000 1.136 236 N HN 0.176 nan 8.380 nan 0.000 1.433 237 I N 1.872 122.621 120.570 0.297 0.000 2.845 237 I HA 0.039 4.209 4.170 -0.000 0.000 0.296 237 I C 0.581 176.742 176.117 0.074 0.000 1.216 237 I CA 0.566 61.961 61.300 0.157 0.000 1.438 237 I CB 1.230 39.334 38.000 0.173 0.000 1.342 237 I HN 0.441 nan 8.210 nan 0.000 0.577 238 A N 7.651 130.467 122.820 -0.008 0.000 2.508 238 A HA 0.521 4.840 4.320 -0.000 0.000 0.250 238 A C -0.018 177.576 177.584 0.016 0.000 1.208 238 A CA -0.086 51.956 52.037 0.008 0.000 0.960 238 A CB -0.016 18.973 19.000 -0.018 0.000 1.099 238 A HN 0.539 nan 8.150 nan 0.000 0.542 239 L N 0.262 121.521 121.223 0.060 0.000 2.482 239 L HA 0.544 4.883 4.340 -0.000 0.000 0.263 239 L C -0.919 176.120 176.870 0.283 0.000 0.957 239 L CA -0.466 54.460 54.840 0.143 0.000 0.836 239 L CB 2.136 44.265 42.059 0.117 0.000 1.324 239 L HN 0.103 nan 8.230 nan 0.000 0.406 240 L N 0.000 121.316 121.223 0.156 0.000 2.949 240 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 240 L CA 0.000 54.848 54.840 0.014 0.000 0.813 240 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502