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 3ggc_1_B DATA FIRST_RESID 3 DATA SEQUENCE RSPGVVISDD EPGYDLDLFC IPNHYAEDLE RVFIPHGLIM DRTERLARDV DATA SEQUENCE MKEMGGXHIV ALCVLKGGYK FFADLLDYIK ALNRNSDRSI PMTVDFIRLK DATA SEQUENCE SYCNDQSTGD IKVIXGDDLS TLTGKNVLIV EDIIDTGKTM QTLLSLVRQY DATA SEQUENCE NPKMVKVASL LVKRTPRSVG YKPDFVGFEI PDKFVVGYAL DYNEYFRDLN DATA SEQUENCE HVCVISETGK AKYKA 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.278 176.300 -0.037 0.000 0.893 3 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 3 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 4 S N 0.462 116.142 115.700 -0.034 0.000 3.586 4 S HA 0.242 5.193 4.470 0.801 0.000 0.677 4 S C -1.356 173.222 174.600 -0.037 0.000 0.442 4 S CA 0.082 58.265 58.200 -0.030 0.000 1.246 4 S CB -1.239 61.953 63.200 -0.012 0.000 0.664 4 S HN 0.274 nan 8.310 nan 0.000 0.996 5 P HA 0.377 nan 4.420 nan 0.000 0.242 5 P C 1.186 178.451 177.300 -0.058 0.000 1.197 5 P CA 1.619 64.693 63.100 -0.043 0.000 0.765 5 P CB -0.238 31.438 31.700 -0.039 0.000 0.936 6 G N -0.501 108.251 108.800 -0.080 0.000 2.760 6 G HA2 -0.202 4.238 3.960 0.801 0.000 0.246 6 G HA3 -0.202 4.238 3.960 0.801 0.000 0.246 6 G C -0.695 174.099 174.900 -0.177 0.000 1.359 6 G CA -0.527 44.485 45.100 -0.147 0.000 0.861 6 G HN 0.073 nan 8.290 nan 0.000 0.541 7 V N 0.326 120.048 119.914 -0.319 0.000 2.450 7 V HA 0.290 4.891 4.120 0.801 0.000 0.281 7 V C 1.084 177.131 176.094 -0.078 0.000 1.019 7 V CA 0.063 62.217 62.300 -0.243 0.000 1.062 7 V CB 0.959 32.525 31.823 -0.430 0.000 0.979 7 V HN 0.840 nan 8.190 nan 0.000 0.477 8 V N 7.804 127.689 119.914 -0.049 0.000 2.368 8 V HA 0.323 4.923 4.120 0.801 0.000 0.266 8 V C 0.241 176.308 176.094 -0.044 0.000 1.045 8 V CA -0.183 62.095 62.300 -0.037 0.000 0.899 8 V CB 0.917 32.712 31.823 -0.047 0.000 1.006 8 V HN 0.623 nan 8.190 nan 0.000 0.470 9 I N 5.429 125.961 120.570 -0.063 0.000 2.291 9 I HA 0.245 4.896 4.170 0.801 0.000 0.290 9 I C 0.840 176.837 176.117 -0.200 0.000 1.050 9 I CA 0.085 61.281 61.300 -0.172 0.000 1.245 9 I CB 1.237 39.059 38.000 -0.296 0.000 1.405 9 I HN 0.713 nan 8.210 nan 0.000 0.478 10 S N 3.324 118.923 115.700 -0.169 0.000 2.601 10 S HA 0.172 5.123 4.470 0.801 0.000 0.271 10 S C 0.814 175.331 174.600 -0.139 0.000 1.305 10 S CA -0.797 57.327 58.200 -0.126 0.000 1.022 10 S CB 1.487 64.633 63.200 -0.090 0.000 0.940 10 S HN 0.525 nan 8.310 nan 0.000 0.525 11 D N 0.752 121.100 120.400 -0.087 0.000 2.149 11 D HA -0.138 4.982 4.640 0.801 0.000 0.194 11 D C 0.390 176.658 176.300 -0.054 0.000 1.001 11 D CA 1.501 55.467 54.000 -0.057 0.000 0.849 11 D CB -0.688 40.096 40.800 -0.026 0.000 0.939 11 D HN 0.795 nan 8.370 nan 0.000 0.449 12 D N 0.908 121.275 120.400 -0.056 0.000 2.451 12 D HA 0.218 5.338 4.640 0.801 0.000 0.254 12 D C -0.207 176.054 176.300 -0.064 0.000 1.204 12 D CA 0.978 54.950 54.000 -0.048 0.000 0.896 12 D CB -0.084 40.690 40.800 -0.044 0.000 1.136 12 D HN 0.276 nan 8.370 nan 0.000 0.499 13 E N 2.385 122.560 120.200 -0.042 0.000 2.359 13 E HA -0.153 4.678 4.350 0.801 0.000 0.157 13 E C -2.388 174.158 176.600 -0.091 0.000 1.718 13 E CA 0.564 56.937 56.400 -0.044 0.000 0.620 13 E CB -2.057 27.619 29.700 -0.040 0.000 1.057 13 E HN 0.481 nan 8.360 nan 0.000 0.322 14 P HA 0.689 nan 4.420 nan 0.000 0.296 14 P C 1.047 178.252 177.300 -0.158 0.000 1.306 14 P CA 0.995 63.957 63.100 -0.230 0.000 0.818 14 P CB 1.494 33.024 31.700 -0.283 0.000 0.969 15 G N 2.317 110.880 108.800 -0.395 0.000 2.553 15 G HA2 -0.173 4.267 3.960 0.801 0.000 0.242 15 G HA3 -0.173 4.267 3.960 0.801 0.000 0.242 15 G C -1.420 173.163 174.900 -0.529 0.000 1.277 15 G CA -0.436 44.442 45.100 -0.369 0.000 0.910 15 G HN 0.485 nan 8.290 nan 0.000 0.576 16 Y N 0.025 120.416 120.300 0.152 0.000 2.545 16 Y HA 0.577 5.607 4.550 0.801 0.000 0.348 16 Y C 0.305 176.292 175.900 0.146 0.000 1.002 16 Y CA -0.735 57.462 58.100 0.161 0.000 1.039 16 Y CB 1.525 40.153 38.460 0.281 0.000 1.271 16 Y HN 0.618 nan 8.280 nan 0.000 0.467 17 D N 1.360 121.926 120.400 0.277 0.000 2.414 17 D HA 0.054 5.174 4.640 0.801 0.000 0.242 17 D C 0.994 177.406 176.300 0.187 0.000 1.129 17 D CA 0.440 54.544 54.000 0.174 0.000 0.885 17 D CB 1.196 42.065 40.800 0.115 0.000 1.198 17 D HN 0.675 nan 8.370 nan 0.000 0.437 18 L N 2.354 123.658 121.223 0.135 0.000 2.079 18 L HA -0.242 4.578 4.340 0.801 0.000 0.210 18 L C 1.644 178.584 176.870 0.118 0.000 1.081 18 L CA 1.513 56.432 54.840 0.132 0.000 0.752 18 L CB -0.405 41.712 42.059 0.097 0.000 0.896 18 L HN 0.513 nan 8.230 nan 0.000 0.433 19 D N -0.732 119.713 120.400 0.075 0.000 2.363 19 D HA -0.113 5.007 4.640 0.801 0.000 0.226 19 D C 1.821 178.111 176.300 -0.016 0.000 1.020 19 D CA 0.567 54.589 54.000 0.036 0.000 0.892 19 D CB -0.250 40.563 40.800 0.022 0.000 0.900 19 D HN 0.313 nan 8.370 nan 0.000 0.531 20 L N -1.481 119.724 121.223 -0.029 0.000 2.416 20 L HA 0.220 5.041 4.340 0.801 0.000 0.216 20 L C 0.146 176.677 176.870 -0.566 0.000 1.098 20 L CA 0.274 54.957 54.840 -0.262 0.000 0.840 20 L CB -0.014 41.891 42.059 -0.256 0.000 0.981 20 L HN -0.044 nan 8.230 nan 0.000 0.462 21 F N -1.371 118.535 119.950 -0.075 0.000 2.618 21 F HA 0.518 5.526 4.527 0.802 0.000 0.332 21 F C 0.650 176.441 175.800 -0.016 0.000 1.061 21 F CA -1.275 56.659 58.000 -0.111 0.000 0.974 21 F CB 0.497 39.312 39.000 -0.307 0.000 1.310 21 F HN -0.284 nan 8.300 nan 0.000 0.491 22 C N 2.917 122.372 119.300 0.259 0.000 2.442 22 C HA 0.758 5.699 4.460 0.801 0.000 0.362 22 C C 0.032 175.206 174.990 0.308 0.000 1.242 22 C CA -0.241 58.912 59.018 0.225 0.000 1.741 22 C CB -1.480 26.376 27.740 0.194 0.000 2.378 22 C HN 0.560 nan 8.230 nan 0.000 0.549 23 I N 5.055 125.750 120.570 0.207 0.000 2.545 23 I HA 0.375 5.025 4.170 0.801 0.000 0.292 23 I C -2.084 174.089 176.117 0.094 0.000 1.040 23 I CA -1.649 59.780 61.300 0.215 0.000 1.068 23 I CB 2.165 40.305 38.000 0.233 0.000 1.251 23 I HN 0.496 nan 8.210 nan 0.000 0.424 24 P HA 0.070 nan 4.420 nan 0.000 0.262 24 P C 0.180 177.318 177.300 -0.270 0.000 1.182 24 P CA 0.012 62.958 63.100 -0.257 0.000 0.761 24 P CB 0.420 31.789 31.700 -0.551 0.000 0.795 25 N N 1.852 120.389 118.700 -0.270 0.000 2.149 25 N HA -0.194 5.026 4.740 0.801 0.000 0.188 25 N C 1.335 176.781 175.510 -0.108 0.000 1.019 25 N CA 1.478 54.449 53.050 -0.133 0.000 0.857 25 N CB -0.832 37.604 38.487 -0.084 0.000 0.997 25 N HN 0.666 nan 8.380 nan 0.000 0.426 26 H N -1.963 117.039 119.070 -0.114 0.000 2.567 26 H HA 0.015 5.052 4.556 0.801 0.000 0.276 26 H C 0.087 175.392 175.328 -0.038 0.000 1.016 26 H CA 0.616 56.587 56.048 -0.130 0.000 1.186 26 H CB -0.608 29.028 29.762 -0.210 0.000 1.351 26 H HN 0.235 nan 8.280 nan 0.000 0.605 27 Y N -0.419 120.017 120.300 0.226 0.000 2.660 27 Y HA 0.576 5.607 4.550 0.801 0.000 0.254 27 Y C 2.005 178.019 175.900 0.189 0.000 1.176 27 Y CA -0.687 57.591 58.100 0.297 0.000 1.195 27 Y CB -0.083 38.598 38.460 0.369 0.000 1.190 27 Y HN 0.412 nan 8.280 nan 0.000 0.535 28 A N 0.215 123.179 122.820 0.239 0.000 1.986 28 A HA -0.199 4.601 4.320 0.801 0.000 0.220 28 A C 1.830 179.495 177.584 0.135 0.000 1.171 28 A CA 2.112 54.240 52.037 0.152 0.000 0.640 28 A CB -0.195 18.861 19.000 0.092 0.000 0.811 28 A HN 0.492 nan 8.150 nan 0.000 0.451 29 E N -1.015 119.270 120.200 0.142 0.000 2.526 29 E HA 0.021 4.851 4.350 0.801 0.000 0.208 29 E C -0.103 176.552 176.600 0.093 0.000 0.997 29 E CA 0.064 56.517 56.400 0.088 0.000 0.961 29 E CB 0.347 30.075 29.700 0.046 0.000 1.030 29 E HN 0.477 nan 8.360 nan 0.000 0.483 30 D N 0.683 121.195 120.400 0.187 0.000 2.358 30 D HA 0.139 5.260 4.640 0.801 0.000 0.224 30 D C 0.110 176.488 176.300 0.129 0.000 1.123 30 D CA 0.424 54.552 54.000 0.214 0.000 0.833 30 D CB 0.640 41.740 40.800 0.500 0.000 0.946 30 D HN 0.122 nan 8.370 nan 0.000 0.505 31 L N -0.508 120.754 121.223 0.065 0.000 2.415 31 L HA 0.342 5.162 4.340 0.801 0.000 0.256 31 L C 0.909 177.761 176.870 -0.030 0.000 1.010 31 L CA -0.746 54.078 54.840 -0.027 0.000 0.826 31 L CB 2.691 44.743 42.059 -0.011 0.000 1.405 31 L HN -0.329 nan 8.230 nan 0.000 0.410 32 E N 0.333 120.485 120.200 -0.080 0.000 2.110 32 E HA 0.255 5.085 4.350 0.801 0.000 0.194 32 E C -0.109 176.467 176.600 -0.041 0.000 0.944 32 E CA 0.037 56.401 56.400 -0.060 0.000 0.899 32 E CB 0.655 30.304 29.700 -0.085 0.000 0.907 32 E HN 0.353 nan 8.360 nan 0.000 0.473 33 R N 0.417 120.860 120.500 -0.095 0.000 2.912 33 R HA 0.526 5.347 4.340 0.801 0.000 0.262 33 R C -0.825 175.439 176.300 -0.060 0.000 1.057 33 R CA -0.848 55.239 56.100 -0.021 0.000 0.981 33 R CB 1.477 31.809 30.300 0.054 0.000 1.201 33 R HN -0.041 nan 8.270 nan 0.000 0.484 34 V N 2.038 122.001 119.914 0.083 0.000 2.427 34 V HA 0.244 4.844 4.120 0.801 0.000 0.286 34 V C 0.288 176.557 176.094 0.291 0.000 1.034 34 V CA -0.081 62.268 62.300 0.082 0.000 0.893 34 V CB 1.184 33.034 31.823 0.045 0.000 0.982 34 V HN 0.565 nan 8.190 nan 0.000 0.452 35 F N 3.766 123.692 119.950 -0.039 0.000 2.399 35 F HA 0.451 5.459 4.527 0.800 0.000 0.282 35 F C 0.839 176.589 175.800 -0.082 0.000 1.027 35 F CA 0.370 58.324 58.000 -0.077 0.000 1.333 35 F CB 0.327 39.251 39.000 -0.127 0.000 1.132 35 F HN 0.233 nan 8.300 nan 0.000 0.590 36 I N 0.898 121.470 120.570 0.003 0.000 2.517 36 I HA 0.269 4.919 4.170 0.801 0.000 0.280 36 I C -2.633 173.332 176.117 -0.252 0.000 1.061 36 I CA -2.029 59.127 61.300 -0.240 0.000 1.091 36 I CB 1.685 39.314 38.000 -0.619 0.000 1.205 36 I HN -0.238 nan 8.210 nan 0.000 0.459 37 P HA -0.078 nan 4.420 nan 0.000 0.266 37 P C 0.877 178.156 177.300 -0.036 0.000 1.193 37 P CA 0.257 63.111 63.100 -0.411 0.000 0.770 37 P CB 0.524 31.705 31.700 -0.865 0.000 0.836 38 H N 2.662 121.879 119.070 0.244 0.000 2.265 38 H HA -0.194 4.842 4.556 0.800 0.000 0.293 38 H C 1.935 177.263 175.328 -0.000 0.000 1.089 38 H CA 2.460 58.541 56.048 0.056 0.000 1.244 38 H CB -0.674 29.136 29.762 0.081 0.000 1.355 38 H HN 0.579 nan 8.280 nan 0.000 0.485 39 G N 1.100 109.892 108.800 -0.012 0.000 2.479 39 G HA2 -0.203 4.238 3.960 0.801 0.000 0.220 39 G HA3 -0.203 4.238 3.960 0.801 0.000 0.220 39 G C 1.939 176.796 174.900 -0.073 0.000 1.115 39 G CA 0.520 45.584 45.100 -0.061 0.000 0.757 39 G HN 0.427 nan 8.290 nan 0.000 0.560 40 L N -0.110 121.064 121.223 -0.081 0.000 2.131 40 L HA 0.143 4.964 4.340 0.801 0.000 0.206 40 L C 2.749 179.642 176.870 0.039 0.000 1.087 40 L CA 0.684 55.513 54.840 -0.018 0.000 0.767 40 L CB -0.151 41.878 42.059 -0.050 0.000 0.917 40 L HN 0.211 nan 8.230 nan 0.000 0.441 41 I N -0.561 119.928 120.570 -0.135 0.000 2.226 41 I HA -0.350 4.300 4.170 0.801 0.000 0.245 41 I C 2.603 178.677 176.117 -0.072 0.000 1.100 41 I CA 1.057 62.269 61.300 -0.147 0.000 1.374 41 I CB -0.192 37.484 38.000 -0.540 0.000 1.057 41 I HN 0.291 nan 8.210 nan 0.000 0.413 42 M N -0.030 119.475 119.600 -0.158 0.000 2.065 42 M HA -0.229 4.732 4.480 0.801 0.000 0.259 42 M C 1.977 178.223 176.300 -0.089 0.000 1.069 42 M CA 1.848 57.134 55.300 -0.023 0.000 1.110 42 M CB -1.336 31.255 32.600 -0.014 0.000 1.328 42 M HN 0.213 nan 8.290 nan 0.000 0.405 43 D N -0.414 119.943 120.400 -0.070 0.000 2.097 43 D HA -0.169 4.952 4.640 0.801 0.000 0.195 43 D C 2.118 178.322 176.300 -0.159 0.000 0.989 43 D CA 1.263 55.197 54.000 -0.109 0.000 0.827 43 D CB -0.290 40.487 40.800 -0.038 0.000 0.966 43 D HN 0.185 nan 8.370 nan 0.000 0.456 44 R N 0.718 121.172 120.500 -0.076 0.000 2.073 44 R HA -0.077 4.743 4.340 0.801 0.000 0.234 44 R C 2.146 178.360 176.300 -0.144 0.000 1.134 44 R CA 1.828 57.852 56.100 -0.126 0.000 0.952 44 R CB -1.002 29.206 30.300 -0.154 0.000 0.850 44 R HN 0.010 nan 8.270 nan 0.000 0.433 45 T N 0.759 115.266 114.554 -0.078 0.000 2.778 45 T HA -0.187 4.644 4.350 0.801 0.000 0.269 45 T C 1.500 175.974 174.700 -0.376 0.000 1.050 45 T CA 1.674 63.738 62.100 -0.061 0.000 1.137 45 T CB -0.243 68.706 68.868 0.136 0.000 0.860 45 T HN 0.456 nan 8.240 nan 0.000 0.468 46 E N 0.546 120.314 120.200 -0.719 0.000 2.028 46 E HA -0.192 4.639 4.350 0.801 0.000 0.191 46 E C 2.469 178.829 176.600 -0.400 0.000 0.988 46 E CA 0.911 56.764 56.400 -0.912 0.000 0.799 46 E CB -0.017 29.147 29.700 -0.892 0.000 0.755 46 E HN 0.081 nan 8.360 nan 0.000 0.447 47 R N 1.016 121.348 120.500 -0.279 0.000 2.105 47 R HA -0.096 4.725 4.340 0.801 0.000 0.239 47 R C 2.261 178.455 176.300 -0.177 0.000 1.135 47 R CA 1.217 57.206 56.100 -0.185 0.000 0.967 47 R CB -0.840 29.371 30.300 -0.148 0.000 0.861 47 R HN 0.284 nan 8.270 nan 0.000 0.442 48 L N -0.362 120.751 121.223 -0.183 0.000 2.083 48 L HA -0.121 4.699 4.340 0.801 0.000 0.209 48 L C 2.318 179.038 176.870 -0.250 0.000 1.083 48 L CA 1.472 56.209 54.840 -0.173 0.000 0.752 48 L CB -0.645 41.367 42.059 -0.078 0.000 0.899 48 L HN 0.354 nan 8.230 nan 0.000 0.433 49 A N -0.050 122.638 122.820 -0.220 0.000 1.968 49 A HA -0.211 4.590 4.320 0.801 0.000 0.217 49 A C 2.406 179.877 177.584 -0.189 0.000 1.169 49 A CA 1.356 53.272 52.037 -0.201 0.000 0.638 49 A CB -0.477 18.456 19.000 -0.111 0.000 0.812 49 A HN 0.367 nan 8.150 nan 0.000 0.446 50 R N -0.041 120.361 120.500 -0.164 0.000 2.073 50 R HA -0.183 4.638 4.340 0.801 0.000 0.234 50 R C 1.360 177.572 176.300 -0.146 0.000 1.134 50 R CA 2.013 58.036 56.100 -0.128 0.000 0.952 50 R CB -0.441 29.796 30.300 -0.105 0.000 0.850 50 R HN 0.392 nan 8.270 nan 0.000 0.433 51 D N 0.220 120.510 120.400 -0.184 0.000 2.104 51 D HA -0.150 4.970 4.640 0.801 0.000 0.194 51 D C 2.034 178.144 176.300 -0.317 0.000 0.994 51 D CA 1.442 55.328 54.000 -0.190 0.000 0.830 51 D CB -0.410 40.289 40.800 -0.168 0.000 0.959 51 D HN 0.102 nan 8.370 nan 0.000 0.452 52 V N 1.320 120.897 119.914 -0.562 0.000 2.282 52 V HA -0.294 4.306 4.120 0.801 0.000 0.249 52 V C 2.491 178.446 176.094 -0.232 0.000 1.057 52 V CA 1.489 63.437 62.300 -0.586 0.000 1.032 52 V CB -0.383 31.133 31.823 -0.513 0.000 0.645 52 V HN 0.245 nan 8.190 nan 0.000 0.447 53 M N -0.902 118.595 119.600 -0.171 0.000 2.159 53 M HA -0.157 4.804 4.480 0.801 0.000 0.263 53 M C 2.116 178.384 176.300 -0.054 0.000 1.063 53 M CA 1.535 56.780 55.300 -0.093 0.000 1.110 53 M CB -1.166 31.385 32.600 -0.081 0.000 1.374 53 M HN 0.343 nan 8.290 nan 0.000 0.411 54 K N 0.328 120.696 120.400 -0.053 0.000 2.000 54 K HA -0.214 4.587 4.320 0.801 0.000 0.218 54 K C 1.914 178.523 176.600 0.016 0.000 1.053 54 K CA 1.739 58.018 56.287 -0.013 0.000 0.946 54 K CB -0.048 32.452 32.500 0.001 0.000 0.723 54 K HN 0.338 nan 8.250 nan 0.000 0.446 55 E N 0.640 120.870 120.200 0.049 0.000 2.004 55 E HA -0.113 4.718 4.350 0.801 0.000 0.192 55 E C 1.461 178.095 176.600 0.056 0.000 0.987 55 E CA 0.862 57.315 56.400 0.089 0.000 0.822 55 E CB -0.509 29.316 29.700 0.208 0.000 0.779 55 E HN 0.153 nan 8.360 nan 0.000 0.458 56 M N -0.568 119.064 119.600 0.052 0.000 2.081 56 M HA 0.240 5.200 4.480 0.801 0.000 0.259 56 M C 0.653 176.955 176.300 0.005 0.000 1.274 56 M CA 1.501 56.819 55.300 0.030 0.000 1.103 56 M CB 0.220 32.831 32.600 0.018 0.000 1.349 56 M HN 0.446 nan 8.290 nan 0.000 0.435 57 G N 0.535 109.335 108.800 0.001 0.000 2.980 57 G HA2 0.141 4.582 3.960 0.801 0.000 0.255 57 G HA3 0.141 4.582 3.960 0.801 0.000 0.255 57 G C -0.187 174.714 174.900 0.000 0.000 1.020 57 G CA -0.426 44.670 45.100 -0.006 0.000 1.230 57 G HN 1.081 nan 8.290 nan 0.000 0.580 61 I N 2.315 122.883 120.570 -0.003 0.000 2.517 61 I HA 0.583 5.234 4.170 0.801 0.000 0.285 61 I C -0.182 175.932 176.117 -0.005 0.000 1.106 61 I CA -0.694 60.603 61.300 -0.004 0.000 1.402 61 I CB -0.042 37.947 38.000 -0.018 0.000 1.399 61 I HN 0.286 nan 8.210 nan 0.000 0.535 62 V N 6.819 126.735 119.914 0.002 0.000 2.313 62 V HA 0.558 5.158 4.120 0.801 0.000 0.278 62 V C 0.752 176.857 176.094 0.018 0.000 1.017 62 V CA -0.681 61.618 62.300 -0.002 0.000 0.823 62 V CB 1.062 32.877 31.823 -0.013 0.000 1.010 62 V HN 0.969 nan 8.190 nan 0.000 0.443 63 A N 6.071 128.915 122.820 0.039 0.000 2.354 63 A HA 0.658 5.459 4.320 0.801 0.000 0.281 63 A C -0.516 177.191 177.584 0.204 0.000 1.174 63 A CA -0.166 51.952 52.037 0.134 0.000 0.828 63 A CB 0.243 19.283 19.000 0.067 0.000 1.099 63 A HN 0.891 nan 8.150 nan 0.000 0.516 64 L N 4.407 125.726 121.223 0.161 0.000 2.280 64 L HA 0.501 5.322 4.340 0.801 0.000 0.287 64 L C -0.342 176.440 176.870 -0.146 0.000 1.023 64 L CA -0.516 54.292 54.840 -0.052 0.000 0.819 64 L CB 0.750 42.794 42.059 -0.026 0.000 1.212 64 L HN 0.780 nan 8.230 nan 0.000 0.420 65 C N 5.404 124.301 119.300 -0.673 0.000 2.350 65 C HA 0.614 5.555 4.460 0.801 0.000 0.348 65 C C 0.134 174.983 174.990 -0.235 0.000 1.260 65 C CA -0.528 57.976 59.018 -0.857 0.000 1.966 65 C CB 0.923 27.682 27.740 -1.635 0.000 2.380 65 C HN 0.622 nan 8.230 nan 0.000 0.535 66 V N 8.334 128.209 119.914 -0.065 0.000 2.348 66 V HA 0.276 4.876 4.120 0.801 0.000 0.270 66 V C 0.482 176.614 176.094 0.064 0.000 1.037 66 V CA -0.126 62.192 62.300 0.030 0.000 0.872 66 V CB 0.668 32.529 31.823 0.064 0.000 1.002 66 V HN 0.800 nan 8.190 nan 0.000 0.464 67 L N 4.613 125.876 121.223 0.065 0.000 2.475 67 L HA 0.332 5.152 4.340 0.801 0.000 0.253 67 L C 1.543 178.434 176.870 0.035 0.000 1.198 67 L CA 0.064 54.935 54.840 0.052 0.000 0.814 67 L CB 0.457 42.523 42.059 0.011 0.000 1.134 67 L HN 0.721 nan 8.230 nan 0.000 0.478 68 K N 0.473 120.875 120.400 0.003 0.000 11.208 68 K HA -0.305 4.495 4.320 0.801 0.000 0.528 68 K C 1.231 177.905 176.600 0.122 0.000 0.393 68 K CA 1.630 57.918 56.287 0.002 0.000 1.921 68 K CB -1.709 30.783 32.500 -0.014 0.000 0.787 68 K HN 0.976 nan 8.250 nan 0.000 1.252 69 G N -0.149 108.728 108.800 0.127 0.000 2.414 69 G HA2 -0.083 4.357 3.960 0.801 0.000 0.215 69 G HA3 -0.083 4.357 3.960 0.801 0.000 0.215 69 G C 1.301 176.331 174.900 0.218 0.000 1.188 69 G CA 1.415 46.614 45.100 0.166 0.000 0.783 69 G HN 0.528 nan 8.290 nan 0.000 0.537 70 G N 0.056 108.969 108.800 0.189 0.000 2.956 70 G HA2 0.104 4.544 3.960 0.801 0.000 0.207 70 G HA3 0.104 4.544 3.960 0.801 0.000 0.207 70 G C 1.344 176.367 174.900 0.205 0.000 1.162 70 G CA 0.729 45.938 45.100 0.182 0.000 0.796 70 G HN 0.618 nan 8.290 nan 0.000 0.527 71 Y N 0.190 120.553 120.300 0.105 0.000 2.224 71 Y HA 0.034 5.064 4.550 0.799 0.000 0.289 71 Y C 2.341 178.339 175.900 0.163 0.000 1.146 71 Y CA 1.116 59.295 58.100 0.132 0.000 1.182 71 Y CB -0.299 38.202 38.460 0.068 0.000 0.983 71 Y HN 0.009 nan 8.280 nan 0.000 0.524 72 K N 0.580 120.495 120.400 -0.809 0.000 1.985 72 K HA -0.185 4.616 4.320 0.801 0.000 0.210 72 K C 2.105 178.630 176.600 -0.125 0.000 1.047 72 K CA 1.810 57.707 56.287 -0.649 0.000 0.932 72 K CB -1.010 30.968 32.500 -0.871 0.000 0.716 72 K HN 0.452 nan 8.250 nan 0.000 0.439 73 F N 0.921 120.798 119.950 -0.122 0.000 2.171 73 F HA -0.179 4.829 4.527 0.800 0.000 0.300 73 F C 2.149 178.053 175.800 0.173 0.000 1.090 73 F CA 0.963 59.049 58.000 0.143 0.000 1.293 73 F CB -0.666 38.470 39.000 0.227 0.000 1.013 73 F HN 0.034 nan 8.300 nan 0.000 0.486 74 F N 0.818 120.724 119.950 -0.073 0.000 2.095 74 F HA -0.175 4.833 4.527 0.802 0.000 0.298 74 F C 2.450 178.186 175.800 -0.107 0.000 1.104 74 F CA 1.916 59.834 58.000 -0.137 0.000 1.232 74 F CB -1.027 37.981 39.000 0.013 0.000 0.987 74 F HN 0.027 nan 8.300 nan 0.000 0.475 75 A N -0.030 122.877 122.820 0.145 0.000 1.873 75 A HA -0.249 4.552 4.320 0.801 0.000 0.218 75 A C 2.062 179.618 177.584 -0.045 0.000 1.193 75 A CA 2.236 54.317 52.037 0.074 0.000 0.629 75 A CB -1.110 17.960 19.000 0.117 0.000 0.826 75 A HN 0.460 nan 8.150 nan 0.000 0.447 76 D N -0.615 119.779 120.400 -0.011 0.000 2.097 76 D HA -0.105 5.016 4.640 0.801 0.000 0.197 76 D C 1.910 178.192 176.300 -0.030 0.000 0.984 76 D CA 1.320 55.332 54.000 0.020 0.000 0.826 76 D CB -0.557 40.386 40.800 0.238 0.000 0.973 76 D HN 0.307 nan 8.370 nan 0.000 0.460 77 L N 0.917 122.017 121.223 -0.205 0.000 2.043 77 L HA -0.159 4.661 4.340 0.801 0.000 0.212 77 L C 2.084 178.804 176.870 -0.250 0.000 1.075 77 L CA 1.402 56.068 54.840 -0.289 0.000 0.752 77 L CB -0.458 41.180 42.059 -0.701 0.000 0.891 77 L HN 0.038 nan 8.230 nan 0.000 0.432 78 L N -0.959 120.041 121.223 -0.372 0.000 2.156 78 L HA -0.158 4.663 4.340 0.801 0.000 0.208 78 L C 2.140 178.899 176.870 -0.185 0.000 1.095 78 L CA 1.441 56.081 54.840 -0.334 0.000 0.770 78 L CB -1.242 40.547 42.059 -0.450 0.000 0.914 78 L HN 0.322 nan 8.230 nan 0.000 0.439 79 D N -0.837 119.459 120.400 -0.172 0.000 2.117 79 D HA -0.219 4.901 4.640 0.801 0.000 0.197 79 D C 2.066 178.247 176.300 -0.199 0.000 0.987 79 D CA 1.297 55.183 54.000 -0.190 0.000 0.829 79 D CB -0.112 40.538 40.800 -0.250 0.000 0.961 79 D HN 0.230 nan 8.370 nan 0.000 0.460 80 Y N 0.472 120.712 120.300 -0.099 0.000 2.242 80 Y HA -0.033 4.997 4.550 0.800 0.000 0.291 80 Y C 2.308 178.146 175.900 -0.103 0.000 1.137 80 Y CA 0.534 58.580 58.100 -0.090 0.000 1.181 80 Y CB -0.343 38.061 38.460 -0.093 0.000 0.989 80 Y HN 0.009 nan 8.280 nan 0.000 0.527 81 I N -0.188 120.386 120.570 0.008 0.000 2.163 81 I HA -0.312 4.339 4.170 0.801 0.000 0.240 81 I C 2.230 178.317 176.117 -0.050 0.000 1.081 81 I CA 1.361 62.630 61.300 -0.052 0.000 1.353 81 I CB -0.408 37.521 38.000 -0.118 0.000 1.054 81 I HN 0.087 nan 8.210 nan 0.000 0.407 82 K N 0.938 121.298 120.400 -0.066 0.000 2.127 82 K HA -0.259 4.542 4.320 0.801 0.000 0.208 82 K C 2.193 178.771 176.600 -0.037 0.000 1.047 82 K CA 1.787 58.042 56.287 -0.054 0.000 0.927 82 K CB -0.362 32.101 32.500 -0.061 0.000 0.716 82 K HN 0.378 nan 8.250 nan 0.000 0.450 83 A N 1.117 123.920 122.820 -0.030 0.000 1.933 83 A HA -0.131 4.669 4.320 0.801 0.000 0.218 83 A C 2.103 179.687 177.584 0.001 0.000 1.175 83 A CA 1.241 53.272 52.037 -0.010 0.000 0.628 83 A CB -0.508 18.500 19.000 0.012 0.000 0.814 83 A HN 0.170 nan 8.150 nan 0.000 0.444 84 L N -0.403 120.820 121.223 0.000 0.000 2.056 84 L HA -0.171 4.649 4.340 0.801 0.000 0.207 84 L C 2.065 178.925 176.870 -0.017 0.000 1.078 84 L CA 1.162 55.996 54.840 -0.009 0.000 0.749 84 L CB -0.593 41.453 42.059 -0.022 0.000 0.901 84 L HN 0.316 nan 8.230 nan 0.000 0.433 85 N N 0.238 118.924 118.700 -0.023 0.000 2.364 85 N HA -0.132 5.089 4.740 0.801 0.000 0.183 85 N C 1.713 177.213 175.510 -0.017 0.000 1.022 85 N CA 0.809 53.845 53.050 -0.023 0.000 0.883 85 N CB -0.236 38.234 38.487 -0.029 0.000 0.965 85 N HN 0.267 nan 8.380 nan 0.000 0.438 86 R N 0.191 120.682 120.500 -0.015 0.000 2.200 86 R HA -0.021 4.800 4.340 0.801 0.000 0.234 86 R C 0.612 176.907 176.300 -0.009 0.000 1.127 86 R CA 1.059 57.151 56.100 -0.012 0.000 0.989 86 R CB -0.293 30.001 30.300 -0.011 0.000 0.869 86 R HN 0.427 nan 8.270 nan 0.000 0.459 87 N N 0.061 118.756 118.700 -0.009 0.000 2.299 87 N HA -0.043 5.177 4.740 0.801 0.000 0.187 87 N C -0.047 175.458 175.510 -0.008 0.000 1.099 87 N CA 0.097 53.143 53.050 -0.008 0.000 0.867 87 N CB 0.453 38.936 38.487 -0.007 0.000 0.974 87 N HN 0.089 nan 8.380 nan 0.000 0.477 88 S N 0.324 116.018 115.700 -0.010 0.000 2.558 88 S HA 0.000 4.951 4.470 0.801 0.000 0.288 88 S C 0.324 174.920 174.600 -0.008 0.000 1.318 88 S CA -0.288 57.906 58.200 -0.010 0.000 1.056 88 S CB 0.804 63.998 63.200 -0.012 0.000 0.853 88 S HN 0.093 nan 8.310 nan 0.000 0.505 89 D N 1.191 121.588 120.400 -0.007 0.000 2.224 89 D HA 0.047 5.167 4.640 0.801 0.000 0.205 89 D C 0.647 176.944 176.300 -0.005 0.000 0.965 89 D CA 1.028 55.025 54.000 -0.005 0.000 0.852 89 D CB 0.059 40.856 40.800 -0.004 0.000 0.947 89 D HN 0.492 nan 8.370 nan 0.000 0.494 90 R N 0.552 121.049 120.500 -0.005 0.000 2.514 90 R HA 0.454 5.274 4.340 0.801 0.000 0.301 90 R C -0.509 175.787 176.300 -0.006 0.000 0.962 90 R CA -0.575 55.522 56.100 -0.005 0.000 0.882 90 R CB 1.905 32.203 30.300 -0.004 0.000 1.143 90 R HN 0.017 nan 8.270 nan 0.000 0.452 91 S N 3.404 119.101 115.700 -0.005 0.000 2.525 91 S HA 0.191 5.142 4.470 0.801 0.000 0.285 91 S C 0.728 175.324 174.600 -0.007 0.000 1.283 91 S CA -0.588 57.608 58.200 -0.007 0.000 1.072 91 S CB -0.002 63.195 63.200 -0.005 0.000 0.867 91 S HN 0.505 nan 8.310 nan 0.000 0.492 92 I N 0.396 120.961 120.570 -0.010 0.000 2.330 92 I HA 0.440 5.090 4.170 0.801 0.000 0.289 92 I C -2.701 173.409 176.117 -0.011 0.000 1.001 92 I CA -2.604 58.689 61.300 -0.011 0.000 1.193 92 I CB 0.373 38.364 38.000 -0.015 0.000 1.345 92 I HN 0.299 nan 8.210 nan 0.000 0.461 93 P HA 0.387 nan 4.420 nan 0.000 0.276 93 P C -0.182 177.112 177.300 -0.011 0.000 1.243 93 P CA -0.004 63.092 63.100 -0.007 0.000 0.768 93 P CB 1.046 32.744 31.700 -0.003 0.000 0.856 94 M N 1.429 121.021 119.600 -0.013 0.000 2.383 94 M HA 0.576 5.537 4.480 0.801 0.000 0.325 94 M C -0.005 176.290 176.300 -0.010 0.000 1.092 94 M CA -0.342 54.948 55.300 -0.017 0.000 0.961 94 M CB 1.203 33.784 32.600 -0.031 0.000 1.672 94 M HN 0.261 nan 8.290 nan 0.000 0.438 95 T N 2.667 117.214 114.554 -0.011 0.000 2.770 95 T HA 0.643 5.473 4.350 0.801 0.000 0.283 95 T C -0.296 174.390 174.700 -0.024 0.000 0.988 95 T CA -0.438 61.655 62.100 -0.012 0.000 0.957 95 T CB 0.856 69.715 68.868 -0.015 0.000 0.930 95 T HN 0.740 nan 8.240 nan 0.000 0.443 96 V N 4.451 124.348 119.914 -0.030 0.000 2.530 96 V HA 0.383 4.983 4.120 0.801 0.000 0.282 96 V C 0.207 176.110 176.094 -0.318 0.000 1.048 96 V CA -0.377 61.861 62.300 -0.103 0.000 0.997 96 V CB 1.207 33.004 31.823 -0.043 0.000 0.987 96 V HN 0.799 nan 8.190 nan 0.000 0.477 97 D N 2.196 122.298 120.400 -0.497 0.000 2.477 97 D HA 0.633 5.754 4.640 0.801 0.000 0.234 97 D C -1.280 174.518 176.300 -0.838 0.000 1.048 97 D CA -0.239 53.454 54.000 -0.512 0.000 0.959 97 D CB 2.344 43.012 40.800 -0.219 0.000 1.408 97 D HN 0.316 nan 8.370 nan 0.000 0.496 98 F N 0.988 120.870 119.950 -0.113 0.000 2.547 98 F HA 0.471 5.475 4.527 0.796 0.000 0.316 98 F C 0.035 175.778 175.800 -0.095 0.000 1.121 98 F CA -0.949 56.970 58.000 -0.135 0.000 0.911 98 F CB 1.513 40.439 39.000 -0.122 0.000 1.179 98 F HN 0.059 nan 8.300 nan 0.000 0.443 99 I N 0.592 121.216 120.570 0.090 0.000 2.509 99 I HA 0.640 5.291 4.170 0.801 0.000 0.293 99 I C -0.620 175.535 176.117 0.062 0.000 1.020 99 I CA -1.031 60.306 61.300 0.062 0.000 1.088 99 I CB 2.120 40.142 38.000 0.037 0.000 1.267 99 I HN 0.606 nan 8.210 nan 0.000 0.430 100 R N 4.854 125.381 120.500 0.045 0.000 2.404 100 R HA 0.784 5.604 4.340 0.801 0.000 0.291 100 R C -1.487 174.836 176.300 0.038 0.000 1.025 100 R CA -0.606 55.512 56.100 0.031 0.000 0.991 100 R CB 1.492 31.800 30.300 0.013 0.000 1.053 100 R HN 0.819 nan 8.270 nan 0.000 0.479 101 L N 3.350 124.594 121.223 0.035 0.000 2.614 101 L HA 0.434 5.254 4.340 0.801 0.000 0.264 101 L C -1.681 175.202 176.870 0.022 0.000 0.940 101 L CA -0.491 54.373 54.840 0.040 0.000 0.903 101 L CB 1.518 43.605 42.059 0.047 0.000 1.306 101 L HN 0.636 nan 8.230 nan 0.000 0.410 102 K N 2.466 122.879 120.400 0.022 0.000 2.328 102 K HA 0.762 5.562 4.320 0.801 0.000 0.246 102 K C -1.157 175.413 176.600 -0.049 0.000 0.955 102 K CA -0.543 55.715 56.287 -0.049 0.000 0.817 102 K CB 2.201 34.648 32.500 -0.088 0.000 1.208 102 K HN 0.617 nan 8.250 nan 0.000 0.432 103 S N 1.176 116.776 115.700 -0.166 0.000 2.568 103 S HA 0.565 5.516 4.470 0.801 0.000 0.302 103 S C -1.645 172.780 174.600 -0.292 0.000 1.082 103 S CA -0.563 57.586 58.200 -0.086 0.000 1.009 103 S CB 0.700 63.889 63.200 -0.018 0.000 1.069 103 S HN 0.424 nan 8.310 nan 0.000 0.500 104 Y N -0.592 119.727 120.300 0.030 0.000 2.477 104 Y HA 0.498 5.527 4.550 0.799 0.000 0.347 104 Y C 0.847 176.764 175.900 0.028 0.000 0.981 104 Y CA -1.187 56.928 58.100 0.026 0.000 1.033 104 Y CB 0.310 38.781 38.460 0.019 0.000 1.245 104 Y HN 0.968 nan 8.280 nan 0.000 0.455 105 C N 3.716 123.117 119.300 0.168 0.000 2.465 105 C HA -0.024 4.917 4.460 0.801 0.000 0.402 105 C C 1.663 176.719 174.990 0.109 0.000 1.448 105 C CA 0.488 59.574 59.018 0.113 0.000 1.589 105 C CB -0.359 27.431 27.740 0.085 0.000 2.535 105 C HN 0.953 nan 8.230 nan 0.000 0.600 106 N N 1.843 120.591 118.700 0.081 0.000 2.250 106 N HA -0.063 5.158 4.740 0.801 0.000 0.181 106 N C 1.016 176.553 175.510 0.045 0.000 1.017 106 N CA 1.745 54.832 53.050 0.063 0.000 0.866 106 N CB -0.239 38.280 38.487 0.054 0.000 0.985 106 N HN 0.921 nan 8.380 nan 0.000 0.429 107 D N -0.648 119.777 120.400 0.042 0.000 4.286 107 D HA -0.225 4.895 4.640 0.801 0.000 0.203 107 D C 0.009 176.324 176.300 0.025 0.000 1.071 107 D CA 2.432 56.452 54.000 0.032 0.000 2.291 107 D CB -1.117 39.700 40.800 0.029 0.000 1.164 107 D HN 0.384 nan 8.370 nan 0.000 0.407 108 Q N -0.051 119.762 119.800 0.021 0.000 2.394 108 Q HA 0.486 5.307 4.340 0.801 0.000 0.166 108 Q C 1.724 177.736 176.000 0.019 0.000 1.037 108 Q CA 0.676 56.490 55.803 0.017 0.000 1.023 108 Q CB 0.202 28.948 28.738 0.012 0.000 2.067 108 Q HN 0.688 nan 8.270 nan 0.000 0.502 109 S N -0.562 115.147 115.700 0.016 0.000 4.077 109 S HA -0.414 4.537 4.470 0.801 0.000 0.529 109 S C 1.217 175.829 174.600 0.019 0.000 1.462 109 S CA 4.241 62.451 58.200 0.016 0.000 3.796 109 S CB -1.684 61.526 63.200 0.016 0.000 1.681 109 S HN 1.249 nan 8.310 nan 0.000 0.458 110 T N -0.672 113.896 114.554 0.024 0.000 6.317 110 T HA 0.087 4.918 4.350 0.801 0.000 0.279 110 T C 1.354 176.072 174.700 0.031 0.000 2.176 110 T CA 1.439 63.555 62.100 0.028 0.000 3.724 110 T CB -1.845 67.037 68.868 0.024 0.000 0.748 110 T HN 2.426 nan 8.240 nan 0.000 0.287 111 G N 2.867 111.683 108.800 0.027 0.000 2.945 111 G HA2 0.115 4.556 3.960 0.801 0.000 0.315 111 G HA3 0.115 4.556 3.960 0.801 0.000 0.315 111 G C -0.322 174.601 174.900 0.039 0.000 0.237 111 G CA 1.083 46.201 45.100 0.029 0.000 1.217 111 G HN 0.977 nan 8.290 nan 0.000 0.242 112 D N 1.415 121.841 120.400 0.042 0.000 2.256 112 D HA 0.412 5.532 4.640 0.801 0.000 0.250 112 D C 0.665 177.003 176.300 0.064 0.000 1.093 112 D CA -0.523 53.510 54.000 0.055 0.000 0.882 112 D CB 0.594 41.426 40.800 0.053 0.000 1.185 112 D HN 0.336 nan 8.370 nan 0.000 0.437 113 I N 3.983 124.607 120.570 0.090 0.000 2.330 113 I HA 0.312 4.962 4.170 0.801 0.000 0.289 113 I C 0.085 176.293 176.117 0.152 0.000 1.001 113 I CA -0.767 60.601 61.300 0.113 0.000 1.193 113 I CB 1.029 39.110 38.000 0.135 0.000 1.345 113 I HN 0.080 nan 8.210 nan 0.000 0.461 114 K N 6.044 126.517 120.400 0.122 0.000 2.426 114 K HA 0.546 5.346 4.320 0.801 0.000 0.254 114 K C -1.161 175.513 176.600 0.124 0.000 0.936 114 K CA -0.696 55.663 56.287 0.120 0.000 0.801 114 K CB 3.085 35.634 32.500 0.082 0.000 1.139 114 K HN 0.286 nan 8.250 nan 0.000 0.424 115 V N 5.267 125.274 119.914 0.155 0.000 2.326 115 V HA 0.243 4.844 4.120 0.801 0.000 0.281 115 V C 0.416 176.568 176.094 0.097 0.000 1.015 115 V CA -1.005 61.377 62.300 0.136 0.000 0.823 115 V CB 0.638 32.588 31.823 0.213 0.000 1.009 115 V HN 0.693 nan 8.190 nan 0.000 0.436 119 D N 0.593 121.017 120.400 0.040 0.000 10.770 119 D HA -0.025 5.095 4.640 0.801 0.000 0.340 119 D C -0.225 176.078 176.300 0.005 0.000 3.132 119 D CA 1.439 55.458 54.000 0.032 0.000 2.696 119 D CB -0.804 40.011 40.800 0.025 0.000 1.209 119 D HN 0.844 nan 8.370 nan 0.000 0.941 120 D N 0.217 120.620 120.400 0.004 0.000 3.514 120 D HA -0.190 4.931 4.640 0.801 0.000 0.213 120 D C -0.246 175.990 176.300 -0.106 0.000 1.118 120 D CA 0.788 54.772 54.000 -0.027 0.000 1.071 120 D CB -0.560 40.236 40.800 -0.006 0.000 0.781 120 D HN 0.447 nan 8.370 nan 0.000 0.384 121 L N 1.899 122.972 121.223 -0.251 0.000 3.193 121 L HA 0.325 5.145 4.340 0.801 0.000 0.305 121 L C 2.154 178.720 176.870 -0.508 0.000 1.299 121 L CA 0.294 54.848 54.840 -0.476 0.000 0.904 121 L CB 0.057 41.611 42.059 -0.842 0.000 1.331 121 L HN 0.433 nan 8.230 nan 0.000 0.588 122 S N -0.193 115.384 115.700 -0.205 0.000 2.423 122 S HA -0.102 4.848 4.470 0.801 0.000 0.231 122 S C 1.548 176.108 174.600 -0.066 0.000 1.014 122 S CA 1.619 59.772 58.200 -0.077 0.000 0.965 122 S CB -0.256 62.937 63.200 -0.012 0.000 0.785 122 S HN 0.376 nan 8.310 nan 0.000 0.495 123 T N 1.784 116.285 114.554 -0.088 0.000 3.535 123 T HA 0.489 5.319 4.350 0.801 0.000 0.238 123 T C 0.761 175.426 174.700 -0.058 0.000 0.909 123 T CA -0.009 62.059 62.100 -0.053 0.000 0.928 123 T CB -0.282 68.559 68.868 -0.045 0.000 1.134 123 T HN 0.422 nan 8.240 nan 0.000 0.627 124 L N -0.380 120.810 121.223 -0.056 0.000 2.803 124 L HA 0.169 4.990 4.340 0.801 0.000 0.246 124 L C 0.766 177.658 176.870 0.037 0.000 1.100 124 L CA -0.018 54.807 54.840 -0.025 0.000 0.919 124 L CB 0.060 42.079 42.059 -0.065 0.000 1.285 124 L HN 0.137 nan 8.230 nan 0.000 0.522 125 T N 1.333 115.920 114.554 0.054 0.000 2.829 125 T HA 0.259 5.089 4.350 0.801 0.000 0.293 125 T C 1.191 175.917 174.700 0.044 0.000 0.970 125 T CA 0.846 62.987 62.100 0.069 0.000 1.168 125 T CB 0.698 69.609 68.868 0.071 0.000 0.911 125 T HN 0.537 nan 8.240 nan 0.000 0.535 126 G N 2.971 111.797 108.800 0.044 0.000 2.168 126 G HA2 -0.248 4.192 3.960 0.801 0.000 0.257 126 G HA3 -0.248 4.192 3.960 0.801 0.000 0.257 126 G C 0.229 175.145 174.900 0.027 0.000 0.997 126 G CA 0.132 45.252 45.100 0.032 0.000 0.708 126 G HN 0.623 nan 8.290 nan 0.000 0.520 127 K N -0.272 120.144 120.400 0.027 0.000 2.210 127 K HA 0.423 5.224 4.320 0.801 0.000 0.236 127 K C -0.200 176.415 176.600 0.025 0.000 1.016 127 K CA -1.059 55.240 56.287 0.021 0.000 0.913 127 K CB 0.540 33.048 32.500 0.013 0.000 1.141 127 K HN 0.063 nan 8.250 nan 0.000 0.462 128 N N 0.917 119.631 118.700 0.023 0.000 2.420 128 N HA 0.186 5.406 4.740 0.801 0.000 0.249 128 N C -0.850 174.681 175.510 0.034 0.000 1.033 128 N CA -0.287 52.781 53.050 0.031 0.000 0.944 128 N CB 1.065 39.570 38.487 0.030 0.000 1.113 128 N HN 0.166 nan 8.380 nan 0.000 0.502 129 V N 2.960 122.900 119.914 0.044 0.000 2.417 129 V HA 0.341 4.941 4.120 0.801 0.000 0.291 129 V C -0.141 175.997 176.094 0.073 0.000 1.024 129 V CA -0.893 61.436 62.300 0.048 0.000 0.861 129 V CB 1.772 33.620 31.823 0.041 0.000 0.985 129 V HN 0.429 nan 8.190 nan 0.000 0.436 130 L N 6.815 128.088 121.223 0.083 0.000 2.282 130 L HA 0.579 5.400 4.340 0.801 0.000 0.288 130 L C -0.346 176.604 176.870 0.133 0.000 1.033 130 L CA 0.082 54.995 54.840 0.122 0.000 0.807 130 L CB 1.084 43.207 42.059 0.106 0.000 1.209 130 L HN 0.439 nan 8.230 nan 0.000 0.423 131 I N 6.316 126.972 120.570 0.142 0.000 2.342 131 I HA 0.267 4.918 4.170 0.801 0.000 0.291 131 I C -0.375 175.862 176.117 0.200 0.000 1.010 131 I CA -0.575 60.811 61.300 0.143 0.000 1.308 131 I CB 1.311 39.378 38.000 0.113 0.000 1.400 131 I HN 0.262 nan 8.210 nan 0.000 0.488 132 V N 6.908 126.966 119.914 0.240 0.000 2.370 132 V HA 0.361 4.962 4.120 0.801 0.000 0.283 132 V C 0.157 176.440 176.094 0.317 0.000 1.023 132 V CA -0.570 61.924 62.300 0.324 0.000 0.857 132 V CB 1.610 33.701 31.823 0.447 0.000 0.985 132 V HN 0.725 nan 8.190 nan 0.000 0.443 133 E N 2.501 122.906 120.200 0.342 0.000 2.277 133 E HA 0.370 5.200 4.350 0.801 0.000 0.266 133 E C -0.393 176.351 176.600 0.239 0.000 0.901 133 E CA -0.743 55.806 56.400 0.249 0.000 0.782 133 E CB 2.366 32.160 29.700 0.157 0.000 1.228 133 E HN 0.604 nan 8.360 nan 0.000 0.424 134 D N 0.735 121.218 120.400 0.137 0.000 2.149 134 D HA 0.126 5.247 4.640 0.801 0.000 0.206 134 D C 0.482 176.752 176.300 -0.051 0.000 0.967 134 D CA 0.987 55.001 54.000 0.023 0.000 0.848 134 D CB 0.945 41.775 40.800 0.050 0.000 0.998 134 D HN 0.264 nan 8.370 nan 0.000 0.474 135 I N 0.124 120.690 120.570 -0.008 0.000 2.841 135 I HA 0.271 4.921 4.170 0.801 0.000 0.298 135 I C -1.718 174.401 176.117 0.004 0.000 1.304 135 I CA -0.685 60.601 61.300 -0.022 0.000 1.019 135 I CB 2.596 40.565 38.000 -0.052 0.000 1.282 135 I HN -0.274 nan 8.210 nan 0.000 0.432 136 I N 6.312 126.885 120.570 0.005 0.000 2.406 136 I HA 0.339 4.990 4.170 0.801 0.000 0.290 136 I C -0.353 175.772 176.117 0.012 0.000 0.999 136 I CA -0.190 61.120 61.300 0.016 0.000 1.124 136 I CB 1.736 39.748 38.000 0.021 0.000 1.289 136 I HN 0.615 nan 8.210 nan 0.000 0.441 137 D N 2.395 122.807 120.400 0.019 0.000 3.137 137 D HA -0.050 5.071 4.640 0.801 0.000 0.236 137 D C 1.725 178.043 176.300 0.030 0.000 1.557 137 D CA 1.198 55.212 54.000 0.024 0.000 1.305 137 D CB 0.232 41.050 40.800 0.031 0.000 1.065 137 D HN 0.511 nan 8.370 nan 0.000 0.290 138 T N -2.579 111.996 114.554 0.036 0.000 3.054 138 T HA 0.326 5.156 4.350 0.801 0.000 0.259 138 T C 1.636 176.355 174.700 0.031 0.000 1.092 138 T CA 1.382 63.503 62.100 0.036 0.000 1.121 138 T CB 0.346 69.240 68.868 0.042 0.000 0.912 138 T HN 0.474 nan 8.240 nan 0.000 0.489 139 G N 1.140 109.958 108.800 0.031 0.000 2.175 139 G HA2 -0.289 4.152 3.960 0.801 0.000 0.244 139 G HA3 -0.289 4.152 3.960 0.801 0.000 0.244 139 G C 0.818 175.738 174.900 0.032 0.000 0.982 139 G CA 0.534 45.651 45.100 0.029 0.000 0.641 139 G HN 0.563 nan 8.290 nan 0.000 0.527 140 K N -0.042 120.379 120.400 0.036 0.000 2.057 140 K HA 0.025 4.825 4.320 0.801 0.000 0.206 140 K C 2.708 179.334 176.600 0.043 0.000 1.050 140 K CA 1.849 58.159 56.287 0.039 0.000 0.935 140 K CB -0.288 32.238 32.500 0.042 0.000 0.715 140 K HN 0.366 nan 8.250 nan 0.000 0.439 141 T N 1.422 116.003 114.554 0.045 0.000 2.720 141 T HA -0.231 4.599 4.350 0.801 0.000 0.268 141 T C 1.687 176.418 174.700 0.051 0.000 1.037 141 T CA 1.717 63.847 62.100 0.049 0.000 1.144 141 T CB -0.145 68.753 68.868 0.050 0.000 0.864 141 T HN 0.296 nan 8.240 nan 0.000 0.444 142 M N 0.836 120.464 119.600 0.048 0.000 2.099 142 M HA -0.146 4.815 4.480 0.801 0.000 0.262 142 M C 2.578 178.904 176.300 0.042 0.000 1.067 142 M CA 1.716 57.044 55.300 0.048 0.000 1.124 142 M CB -0.242 32.383 32.600 0.041 0.000 1.353 142 M HN 0.221 nan 8.290 nan 0.000 0.410 143 Q N -0.466 119.356 119.800 0.037 0.000 2.096 143 Q HA -0.185 4.635 4.340 0.801 0.000 0.204 143 Q C 1.537 177.560 176.000 0.038 0.000 0.982 143 Q CA 2.615 58.438 55.803 0.033 0.000 0.850 143 Q CB -0.212 28.544 28.738 0.030 0.000 0.901 143 Q HN 0.554 nan 8.270 nan 0.000 0.422 144 T N 1.446 116.026 114.554 0.043 0.000 2.708 144 T HA -0.128 4.702 4.350 0.801 0.000 0.266 144 T C 1.811 176.543 174.700 0.054 0.000 1.037 144 T CA 1.443 63.572 62.100 0.048 0.000 1.146 144 T CB -0.243 68.656 68.868 0.052 0.000 0.865 144 T HN 0.257 nan 8.240 nan 0.000 0.435 145 L N 0.208 121.465 121.223 0.057 0.000 2.083 145 L HA -0.087 4.734 4.340 0.801 0.000 0.209 145 L C 2.330 179.238 176.870 0.063 0.000 1.083 145 L CA 0.519 55.397 54.840 0.062 0.000 0.752 145 L CB -0.571 41.526 42.059 0.064 0.000 0.899 145 L HN 0.195 nan 8.230 nan 0.000 0.433 146 L N 0.004 121.259 121.223 0.053 0.000 1.943 146 L HA -0.231 4.589 4.340 0.801 0.000 0.215 146 L C 2.914 179.814 176.870 0.050 0.000 1.074 146 L CA 2.379 57.247 54.840 0.047 0.000 0.759 146 L CB -1.355 40.725 42.059 0.035 0.000 0.888 146 L HN 0.385 nan 8.230 nan 0.000 0.433 147 S N -0.981 114.745 115.700 0.043 0.000 2.440 147 S HA -0.195 4.756 4.470 0.801 0.000 0.238 147 S C 1.943 176.573 174.600 0.050 0.000 1.010 147 S CA 1.181 59.403 58.200 0.037 0.000 0.972 147 S CB -0.858 62.358 63.200 0.027 0.000 0.774 147 S HN 0.310 nan 8.310 nan 0.000 0.501 148 L N 1.484 122.751 121.223 0.073 0.000 2.109 148 L HA 0.121 4.942 4.340 0.801 0.000 0.207 148 L C 2.315 179.294 176.870 0.183 0.000 1.086 148 L CA 1.312 56.221 54.840 0.114 0.000 0.760 148 L CB -0.407 41.722 42.059 0.116 0.000 0.910 148 L HN 0.222 nan 8.230 nan 0.000 0.437 149 V N -0.896 119.105 119.914 0.146 0.000 2.535 149 V HA -0.090 4.511 4.120 0.801 0.000 0.246 149 V C 2.610 178.793 176.094 0.149 0.000 1.045 149 V CA 1.074 63.477 62.300 0.171 0.000 1.058 149 V CB -0.551 31.334 31.823 0.103 0.000 0.689 149 V HN 0.317 nan 8.190 nan 0.000 0.461 150 R N 0.281 120.833 120.500 0.087 0.000 2.200 150 R HA -0.165 4.655 4.340 0.801 0.000 0.234 150 R C 2.225 178.542 176.300 0.027 0.000 1.127 150 R CA 1.094 57.226 56.100 0.052 0.000 0.989 150 R CB -0.540 29.779 30.300 0.030 0.000 0.869 150 R HN 0.584 nan 8.270 nan 0.000 0.459 151 Q N -1.103 118.704 119.800 0.011 0.000 2.297 151 Q HA -0.114 4.706 4.340 0.801 0.000 0.204 151 Q C 0.267 176.107 176.000 -0.267 0.000 0.962 151 Q CA 1.085 56.805 55.803 -0.139 0.000 0.879 151 Q CB 0.257 28.870 28.738 -0.208 0.000 0.947 151 Q HN 0.445 nan 8.270 nan 0.000 0.462 152 Y N -0.485 119.823 120.300 0.014 0.000 2.607 152 Y HA 0.207 4.766 4.550 0.014 0.000 0.266 152 Y C 0.537 176.444 175.900 0.012 0.000 1.178 152 Y CA 0.308 58.416 58.100 0.013 0.000 1.226 152 Y CB -0.260 38.209 38.460 0.014 0.000 1.144 152 Y HN 0.177 nan 8.280 nan 0.000 0.528 153 N N 1.173 119.931 118.700 0.097 0.000 2.614 153 N HA -0.156 5.064 4.740 0.801 0.000 0.276 153 N C -2.945 172.609 175.510 0.074 0.000 1.119 153 N CA 0.485 53.574 53.050 0.064 0.000 0.742 153 N CB -1.923 36.588 38.487 0.040 0.000 0.900 153 N HN 0.170 nan 8.380 nan 0.000 0.549 154 P HA 0.304 nan 4.420 nan 0.000 0.284 154 P C 0.715 178.040 177.300 0.042 0.000 1.292 154 P CA -0.288 62.847 63.100 0.059 0.000 0.800 154 P CB 1.043 32.780 31.700 0.061 0.000 1.188 155 K N -0.939 119.483 120.400 0.036 0.000 2.078 155 K HA 0.147 4.948 4.320 0.801 0.000 0.203 155 K C 1.038 177.655 176.600 0.029 0.000 1.043 155 K CA 0.893 57.197 56.287 0.029 0.000 0.960 155 K CB 0.154 32.669 32.500 0.025 0.000 0.761 155 K HN 0.423 nan 8.250 nan 0.000 0.448 156 M N 0.715 120.335 119.600 0.033 0.000 2.501 156 M HA 0.352 5.312 4.480 0.801 0.000 0.293 156 M C -2.001 174.324 176.300 0.042 0.000 1.192 156 M CA -0.734 54.587 55.300 0.035 0.000 0.886 156 M CB 2.417 35.039 32.600 0.037 0.000 1.710 156 M HN -0.139 nan 8.290 nan 0.000 0.457 157 V N 4.008 123.946 119.914 0.039 0.000 2.623 157 V HA 0.653 5.254 4.120 0.801 0.000 0.304 157 V C -1.523 174.593 176.094 0.036 0.000 1.054 157 V CA -0.341 61.986 62.300 0.044 0.000 0.882 157 V CB 2.337 34.183 31.823 0.039 0.000 1.002 157 V HN 0.985 nan 8.190 nan 0.000 0.424 158 K N 3.637 124.075 120.400 0.063 0.000 2.435 158 K HA 0.794 5.594 4.320 0.801 0.000 0.251 158 K C -1.427 175.222 176.600 0.080 0.000 0.954 158 K CA -0.477 55.835 56.287 0.042 0.000 0.820 158 K CB 2.551 35.124 32.500 0.122 0.000 1.292 158 K HN 0.418 nan 8.250 nan 0.000 0.436 159 V N 1.773 121.697 119.914 0.018 0.000 2.384 159 V HA 0.726 5.326 4.120 0.801 0.000 0.287 159 V C -0.688 175.504 176.094 0.163 0.000 1.020 159 V CA -0.994 61.359 62.300 0.088 0.000 0.850 159 V CB 1.420 33.270 31.823 0.045 0.000 0.987 159 V HN 0.844 nan 8.190 nan 0.000 0.436 160 A N 3.642 126.646 122.820 0.306 0.000 2.317 160 A HA 0.860 5.661 4.320 0.801 0.000 0.327 160 A C -0.134 177.652 177.584 0.337 0.000 1.178 160 A CA -0.443 51.833 52.037 0.399 0.000 0.817 160 A CB 1.527 20.784 19.000 0.427 0.000 1.189 160 A HN 0.787 nan 8.150 nan 0.000 0.489 161 S N 1.547 117.413 115.700 0.277 0.000 2.575 161 S HA 0.413 5.364 4.470 0.801 0.000 0.278 161 S C 0.353 174.975 174.600 0.037 0.000 1.139 161 S CA -0.547 57.756 58.200 0.171 0.000 0.954 161 S CB 1.192 64.448 63.200 0.093 0.000 1.054 161 S HN 1.049 nan 8.310 nan 0.000 0.483 162 L N 4.785 125.833 121.223 -0.291 0.000 2.156 162 L HA 0.452 5.272 4.340 0.801 0.000 0.208 162 L C -0.624 176.189 176.870 -0.095 0.000 1.095 162 L CA 1.780 56.348 54.840 -0.453 0.000 0.770 162 L CB -0.124 41.312 42.059 -1.039 0.000 0.914 162 L HN 0.597 nan 8.230 nan 0.000 0.439 163 L N -0.900 120.277 121.223 -0.076 0.000 2.408 163 L HA 0.528 5.348 4.340 0.801 0.000 0.268 163 L C -1.034 175.839 176.870 0.004 0.000 0.986 163 L CA -0.526 54.310 54.840 -0.006 0.000 0.820 163 L CB 1.925 43.959 42.059 -0.040 0.000 1.303 163 L HN -0.413 nan 8.230 nan 0.000 0.411 164 V N 3.343 123.270 119.914 0.022 0.000 2.525 164 V HA 0.437 5.037 4.120 0.801 0.000 0.299 164 V C -0.018 176.085 176.094 0.015 0.000 1.034 164 V CA -1.022 61.286 62.300 0.014 0.000 0.863 164 V CB 2.054 33.883 31.823 0.011 0.000 0.999 164 V HN 0.593 nan 8.190 nan 0.000 0.423 165 K N 3.025 123.432 120.400 0.012 0.000 2.218 165 K HA 0.406 5.207 4.320 0.801 0.000 0.276 165 K C 0.214 176.823 176.600 0.015 0.000 1.022 165 K CA -0.629 55.669 56.287 0.017 0.000 0.946 165 K CB 1.158 33.669 32.500 0.018 0.000 1.000 165 K HN 0.456 nan 8.250 nan 0.000 0.468 166 R N 2.495 123.004 120.500 0.015 0.000 3.268 166 R HA 0.065 4.885 4.340 0.801 0.000 0.217 166 R C -0.780 175.530 176.300 0.016 0.000 1.568 166 R CA 0.305 56.410 56.100 0.009 0.000 1.322 166 R CB -0.256 30.044 30.300 0.000 0.000 1.280 166 R HN 0.565 nan 8.270 nan 0.000 0.667 167 T N 1.168 115.732 114.554 0.018 0.000 2.838 167 T HA 0.350 5.181 4.350 0.801 0.000 0.292 167 T C -2.537 172.175 174.700 0.019 0.000 1.113 167 T CA -1.564 60.549 62.100 0.023 0.000 1.008 167 T CB 1.463 70.350 68.868 0.031 0.000 1.259 167 T HN 0.171 nan 8.240 nan 0.000 0.520 168 P HA 0.340 nan 4.420 nan 0.000 0.257 168 P C -0.145 177.166 177.300 0.018 0.000 1.359 168 P CA 0.070 63.181 63.100 0.019 0.000 1.239 168 P CB -0.654 31.058 31.700 0.021 0.000 1.549 169 R N 1.584 122.092 120.500 0.014 0.000 2.442 169 R HA 0.176 4.997 4.340 0.801 0.000 0.291 169 R C 1.518 177.825 176.300 0.013 0.000 1.069 169 R CA 0.187 56.295 56.100 0.013 0.000 1.022 169 R CB -0.356 nan 30.300 nan 0.000 0.976 169 R HN 0.349 nan 8.270 nan 0.000 0.443 170 S N 0.459 116.167 115.700 0.015 0.000 2.428 170 S HA 0.322 5.272 4.470 0.801 0.000 0.230 170 S C 0.973 175.579 174.600 0.010 0.000 1.014 170 S CA 1.554 59.763 58.200 0.014 0.000 0.957 170 S CB -0.852 62.358 63.200 0.017 0.000 0.784 170 S HN 2.281 nan 8.310 nan 0.000 0.499 171 V N -1.847 118.072 119.914 0.009 0.000 2.913 171 V HA 0.391 4.992 4.120 0.801 0.000 0.425 171 V C 0.192 176.290 176.094 0.006 0.000 0.684 171 V CA -0.164 62.140 62.300 0.006 0.000 1.956 171 V CB -0.914 30.912 31.823 0.005 0.000 2.454 171 V HN 0.524 nan 8.190 nan 0.000 0.485 172 G N 1.412 110.214 108.800 0.003 0.000 3.403 172 G HA2 0.850 5.291 3.960 0.801 0.000 0.156 172 G HA3 0.850 5.291 3.960 0.801 0.000 0.156 172 G C 0.326 175.225 174.900 -0.001 0.000 1.210 172 G CA 1.652 46.755 45.100 0.004 0.000 1.452 172 G HN 2.544 nan 8.290 nan 0.000 0.720 173 Y N 0.615 120.913 120.300 -0.003 0.000 2.712 173 Y HA 0.768 5.798 4.550 0.801 0.000 0.250 173 Y C 0.953 176.840 175.900 -0.022 0.000 1.101 173 Y CA 0.311 58.405 58.100 -0.010 0.000 1.118 173 Y CB -0.930 37.527 38.460 -0.004 0.000 1.203 173 Y HN 1.487 nan 8.280 nan 0.000 0.587 174 K N 1.827 122.214 120.400 -0.022 0.000 2.411 174 K HA -0.010 4.790 4.320 0.801 0.000 0.253 174 K C -2.108 174.459 176.600 -0.054 0.000 1.049 174 K CA 0.627 56.895 56.287 -0.033 0.000 1.111 174 K CB -1.692 30.786 32.500 -0.037 0.000 0.795 174 K HN 0.768 nan 8.250 nan 0.000 0.468 175 P HA 0.186 nan 4.420 nan 0.000 0.271 175 P C -0.490 176.714 177.300 -0.160 0.000 1.218 175 P CA -0.064 62.993 63.100 -0.071 0.000 0.780 175 P CB 0.845 32.533 31.700 -0.020 0.000 0.901 176 D N 0.733 120.947 120.400 -0.310 0.000 2.137 176 D HA 0.014 5.135 4.640 0.801 0.000 0.202 176 D C -0.122 175.736 176.300 -0.737 0.000 0.970 176 D CA 1.503 55.116 54.000 -0.646 0.000 0.837 176 D CB -0.244 39.918 40.800 -1.064 0.000 0.981 176 D HN 0.349 nan 8.370 nan 0.000 0.475 177 F N 0.385 120.346 119.950 0.018 0.000 2.499 177 F HA 0.471 5.477 4.527 0.798 0.000 0.333 177 F C -0.510 175.302 175.800 0.020 0.000 1.138 177 F CA -1.246 56.761 58.000 0.013 0.000 0.945 177 F CB 1.417 40.433 39.000 0.026 0.000 1.181 177 F HN -0.383 nan 8.300 nan 0.000 0.435 178 V N 2.732 122.721 119.914 0.125 0.000 2.448 178 V HA 0.496 5.097 4.120 0.801 0.000 0.295 178 V C 0.775 176.855 176.094 -0.024 0.000 1.025 178 V CA -0.421 61.908 62.300 0.048 0.000 0.859 178 V CB 1.356 33.178 31.823 -0.001 0.000 0.988 178 V HN 0.974 nan 8.190 nan 0.000 0.431 179 G N 3.855 112.640 108.800 -0.025 0.000 2.424 179 G HA2 0.028 4.469 3.960 0.801 0.000 0.214 179 G HA3 0.028 4.469 3.960 0.801 0.000 0.214 179 G C 0.028 174.613 174.900 -0.524 0.000 1.202 179 G CA 0.861 45.857 45.100 -0.173 0.000 0.793 179 G HN 0.454 nan 8.290 nan 0.000 0.534 180 F N -0.662 119.245 119.950 -0.071 0.000 2.574 180 F HA 0.423 5.430 4.527 0.800 0.000 0.313 180 F C -0.461 175.298 175.800 -0.068 0.000 1.130 180 F CA -1.103 56.853 58.000 -0.074 0.000 0.936 180 F CB 2.397 41.343 39.000 -0.089 0.000 1.219 180 F HN -0.047 nan 8.300 nan 0.000 0.445 181 E N 5.076 125.325 120.200 0.082 0.000 2.081 181 E HA 0.529 5.360 4.350 0.801 0.000 0.281 181 E C -1.010 175.595 176.600 0.009 0.000 0.986 181 E CA -0.394 56.023 56.400 0.029 0.000 0.796 181 E CB 0.904 30.599 29.700 -0.008 0.000 1.085 181 E HN 0.680 nan 8.360 nan 0.000 0.398 182 I N 1.229 121.801 120.570 0.004 0.000 2.910 182 I HA 0.687 5.337 4.170 0.801 0.000 0.310 182 I C -2.648 173.457 176.117 -0.020 0.000 1.043 182 I CA -3.117 58.156 61.300 -0.046 0.000 1.053 182 I CB 1.883 39.896 38.000 0.021 0.000 1.242 182 I HN 0.246 nan 8.210 nan 0.000 0.452 183 P HA 0.029 nan 4.420 nan 0.000 0.271 183 P C -0.936 176.425 177.300 0.101 0.000 1.244 183 P CA 0.033 63.154 63.100 0.035 0.000 0.793 183 P CB 0.313 32.045 31.700 0.053 0.000 0.984 184 D N 1.704 122.151 120.400 0.079 0.000 2.597 184 D HA 0.046 5.166 4.640 0.801 0.000 0.228 184 D C -0.448 175.915 176.300 0.106 0.000 1.120 184 D CA 0.572 54.620 54.000 0.081 0.000 1.083 184 D CB -0.735 40.102 40.800 0.061 0.000 1.116 184 D HN 0.000 nan 8.370 nan 0.000 0.487 185 K N 1.318 121.794 120.400 0.126 0.000 2.435 185 K HA 0.292 5.092 4.320 0.801 0.000 0.251 185 K C -0.762 175.883 176.600 0.075 0.000 0.954 185 K CA -0.946 55.405 56.287 0.106 0.000 0.820 185 K CB 1.330 33.885 32.500 0.091 0.000 1.292 185 K HN 0.092 nan 8.250 nan 0.000 0.436 186 F N 2.504 122.418 119.950 -0.060 0.000 2.444 186 F HA 0.188 5.195 4.527 0.801 0.000 0.360 186 F C 0.121 175.830 175.800 -0.152 0.000 1.106 186 F CA -0.346 57.612 58.000 -0.070 0.000 1.170 186 F CB 0.547 39.515 39.000 -0.053 0.000 1.113 186 F HN 0.145 nan 8.300 nan 0.000 0.521 187 V N 5.709 125.362 119.914 -0.434 0.000 2.628 187 V HA 0.871 5.472 4.120 0.801 0.000 0.306 187 V C -0.666 175.221 176.094 -0.345 0.000 1.045 187 V CA -0.817 61.279 62.300 -0.340 0.000 0.905 187 V CB 1.004 32.677 31.823 -0.251 0.000 0.997 187 V HN 0.678 nan 8.190 nan 0.000 0.436 188 V N 0.210 119.922 119.914 -0.338 0.000 3.126 188 V HA 1.137 5.737 4.120 0.801 0.000 0.314 188 V C 0.387 176.330 176.094 -0.252 0.000 1.138 188 V CA -0.210 61.894 62.300 -0.326 0.000 1.034 188 V CB 0.928 32.346 31.823 -0.675 0.000 1.075 188 V HN 2.564 nan 8.190 nan 0.000 0.442 189 G N -0.405 108.333 108.800 -0.103 0.000 2.612 189 G HA2 0.237 4.678 3.960 0.801 0.000 0.686 189 G HA3 0.237 4.678 3.960 0.801 0.000 0.686 189 G C -0.504 174.462 174.900 0.111 0.000 1.274 189 G CA 0.441 45.549 45.100 0.013 0.000 0.849 189 G HN 2.489 nan 8.290 nan 0.000 0.595 190 Y N -1.298 118.997 120.300 -0.008 0.000 2.735 190 Y HA -0.328 4.703 4.550 0.801 0.000 0.477 190 Y C 2.562 178.461 175.900 -0.003 0.000 1.079 190 Y CA 4.958 63.065 58.100 0.012 0.000 2.940 190 Y CB -1.572 36.902 38.460 0.023 0.000 1.085 190 Y HN 2.213 nan 8.280 nan 0.000 0.603 191 A N -0.122 122.626 122.820 -0.120 0.000 2.252 191 A HA 0.403 5.204 4.320 0.801 0.000 0.213 191 A C -0.087 177.467 177.584 -0.049 0.000 1.188 191 A CA 0.465 52.380 52.037 -0.202 0.000 0.863 191 A CB 0.147 19.101 19.000 -0.078 0.000 0.893 191 A HN 0.186 nan 8.150 nan 0.000 0.495 192 L N 2.619 123.844 121.223 0.004 0.000 2.294 192 L HA 0.280 5.100 4.340 0.801 0.000 0.283 192 L C -0.425 176.495 176.870 0.083 0.000 1.015 192 L CA -0.377 54.474 54.840 0.018 0.000 0.831 192 L CB 0.589 42.620 42.059 -0.046 0.000 1.217 192 L HN 0.502 nan 8.230 nan 0.000 0.420 193 D N 2.583 123.066 120.400 0.137 0.000 2.451 193 D HA 0.131 5.252 4.640 0.801 0.000 0.259 193 D C -1.138 175.390 176.300 0.380 0.000 1.201 193 D CA -0.285 53.861 54.000 0.244 0.000 1.028 193 D CB 1.934 42.832 40.800 0.163 0.000 1.095 193 D HN 0.345 nan 8.370 nan 0.000 0.539 194 Y N 0.089 120.601 120.300 0.353 0.000 2.373 194 Y HA 0.175 5.206 4.550 0.801 0.000 0.327 194 Y C -0.543 175.531 175.900 0.290 0.000 1.036 194 Y CA -0.790 57.533 58.100 0.371 0.000 1.265 194 Y CB 0.133 38.926 38.460 0.555 0.000 1.108 194 Y HN 0.391 nan 8.280 nan 0.000 0.471 195 N N 5.369 124.019 118.700 -0.083 0.000 2.714 195 N HA -0.234 4.987 4.740 0.801 0.000 0.252 195 N C -0.187 175.324 175.510 0.003 0.000 1.014 195 N CA 1.667 54.685 53.050 -0.054 0.000 0.735 195 N CB -0.580 37.853 38.487 -0.091 0.000 0.924 195 N HN 0.899 nan 8.380 nan 0.000 0.540 196 E N -4.253 115.919 120.200 -0.047 0.000 4.223 196 E HA -0.236 4.595 4.350 0.801 0.000 0.379 196 E C -0.312 176.094 176.600 -0.322 0.000 0.610 196 E CA 1.232 57.516 56.400 -0.193 0.000 1.397 196 E CB -1.606 27.916 29.700 -0.297 0.000 1.803 196 E HN 0.703 nan 8.360 nan 0.000 0.385 197 Y N -0.450 119.759 120.300 -0.151 0.000 2.458 197 Y HA 0.474 5.505 4.550 0.801 0.000 0.322 197 Y C 1.358 177.125 175.900 -0.221 0.000 1.259 197 Y CA -0.180 57.679 58.100 -0.401 0.000 1.302 197 Y CB 0.440 38.251 38.460 -1.082 0.000 1.314 197 Y HN -0.072 nan 8.280 nan 0.000 0.509 198 F N -2.106 117.886 119.950 0.071 0.000 2.656 198 F HA -0.302 4.706 4.527 0.800 0.000 0.381 198 F C 1.488 177.325 175.800 0.062 0.000 0.603 198 F CA 0.173 58.128 58.000 -0.074 0.000 1.335 198 F CB -1.295 37.597 39.000 -0.180 0.000 1.836 198 F HN 0.538 nan 8.300 nan 0.000 0.290 199 R N 0.916 121.538 120.500 0.204 0.000 2.120 199 R HA -0.133 4.688 4.340 0.801 0.000 0.234 199 R C 1.688 178.070 176.300 0.135 0.000 1.123 199 R CA 1.632 57.812 56.100 0.134 0.000 0.975 199 R CB -0.366 29.986 30.300 0.086 0.000 0.866 199 R HN 0.564 nan 8.270 nan 0.000 0.446 200 D N 0.156 120.682 120.400 0.211 0.000 2.340 200 D HA -0.071 5.049 4.640 0.801 0.000 0.220 200 D C 0.310 176.740 176.300 0.217 0.000 1.039 200 D CA 0.044 54.157 54.000 0.188 0.000 0.866 200 D CB -0.028 40.893 40.800 0.201 0.000 0.913 200 D HN 0.041 nan 8.370 nan 0.000 0.523 201 L N 1.585 122.980 121.223 0.286 0.000 2.261 201 L HA 0.269 5.090 4.340 0.801 0.000 0.289 201 L C 0.526 177.414 176.870 0.031 0.000 1.059 201 L CA -0.234 54.729 54.840 0.205 0.000 0.816 201 L CB 0.939 43.159 42.059 0.269 0.000 1.191 201 L HN -0.338 nan 8.230 nan 0.000 0.431 202 N N 1.782 120.376 118.700 -0.176 0.000 2.409 202 N HA 0.003 5.224 4.740 0.801 0.000 0.179 202 N C -0.463 175.015 175.510 -0.053 0.000 1.032 202 N CA 0.659 53.581 53.050 -0.214 0.000 0.898 202 N CB -0.135 38.020 38.487 -0.553 0.000 0.971 202 N HN 0.707 nan 8.380 nan 0.000 0.441 203 H N -1.314 117.816 119.070 0.099 0.000 2.483 203 H HA 0.391 5.427 4.556 0.801 0.000 0.338 203 H C -0.339 174.977 175.328 -0.021 0.000 1.152 203 H CA -1.026 55.027 56.048 0.009 0.000 1.264 203 H CB 1.502 31.231 29.762 -0.055 0.000 1.510 203 H HN -0.277 nan 8.280 nan 0.000 0.530 204 V N 1.776 121.713 119.914 0.038 0.000 2.427 204 V HA 0.312 4.913 4.120 0.801 0.000 0.268 204 V C 0.671 176.718 176.094 -0.078 0.000 1.046 204 V CA 0.034 62.307 62.300 -0.044 0.000 0.970 204 V CB -0.406 31.362 31.823 -0.092 0.000 1.001 204 V HN 0.948 nan 8.190 nan 0.000 0.476 205 C N 5.032 124.224 119.300 -0.179 0.000 2.913 205 C HA 0.885 5.825 4.460 0.801 0.000 0.322 205 C C -0.031 174.699 174.990 -0.433 0.000 1.292 205 C CA -0.681 58.170 59.018 -0.278 0.000 1.649 205 C CB 1.731 29.358 27.740 -0.187 0.000 2.139 205 C HN 0.515 nan 8.230 nan 0.000 0.475 206 V N 3.150 122.751 119.914 -0.522 0.000 2.406 206 V HA 0.337 4.937 4.120 0.801 0.000 0.272 206 V C 0.435 176.345 176.094 -0.307 0.000 1.043 206 V CA -0.037 61.987 62.300 -0.459 0.000 0.915 206 V CB 0.970 32.486 31.823 -0.511 0.000 0.988 206 V HN 0.806 nan 8.190 nan 0.000 0.466 207 I N 5.045 125.458 120.570 -0.261 0.000 2.692 207 I HA 0.222 4.872 4.170 0.801 0.000 0.284 207 I C 1.058 177.083 176.117 -0.154 0.000 1.159 207 I CA 0.388 61.538 61.300 -0.251 0.000 1.423 207 I CB 1.089 38.926 38.000 -0.272 0.000 1.380 207 I HN 0.900 nan 8.210 nan 0.000 0.580 208 S N 5.649 121.283 115.700 -0.110 0.000 2.694 208 S HA 0.308 5.258 4.470 0.801 0.000 0.278 208 S C 0.769 175.314 174.600 -0.092 0.000 1.152 208 S CA -0.585 57.567 58.200 -0.080 0.000 1.010 208 S CB 1.321 64.495 63.200 -0.043 0.000 1.104 208 S HN 0.693 nan 8.310 nan 0.000 0.547 209 E N 0.660 120.816 120.200 -0.074 0.000 2.158 209 E HA -0.026 4.805 4.350 0.801 0.000 0.191 209 E C 2.066 178.617 176.600 -0.082 0.000 0.982 209 E CA 1.209 57.563 56.400 -0.077 0.000 0.823 209 E CB -0.983 28.683 29.700 -0.055 0.000 0.766 209 E HN 0.772 nan 8.360 nan 0.000 0.468 210 T N 0.492 115.003 114.554 -0.073 0.000 2.746 210 T HA -0.115 4.715 4.350 0.801 0.000 0.267 210 T C 1.869 176.480 174.700 -0.149 0.000 1.039 210 T CA 1.441 63.487 62.100 -0.091 0.000 1.142 210 T CB -0.447 68.384 68.868 -0.063 0.000 0.866 210 T HN 0.350 nan 8.240 nan 0.000 0.444 211 G N 1.607 110.342 108.800 -0.109 0.000 2.404 211 G HA2 -0.168 4.272 3.960 0.801 0.000 0.215 211 G HA3 -0.168 4.272 3.960 0.801 0.000 0.215 211 G C 1.606 176.418 174.900 -0.147 0.000 1.174 211 G CA 0.544 45.584 45.100 -0.098 0.000 0.780 211 G HN 0.398 nan 8.290 nan 0.000 0.537 212 K N 0.567 120.860 120.400 -0.179 0.000 2.020 212 K HA -0.104 4.696 4.320 0.801 0.000 0.212 212 K C 2.955 179.549 176.600 -0.010 0.000 1.050 212 K CA 1.299 57.468 56.287 -0.196 0.000 0.929 212 K CB -0.311 32.073 32.500 -0.193 0.000 0.714 212 K HN 0.274 nan 8.250 nan 0.000 0.443 213 A N 1.784 124.563 122.820 -0.069 0.000 1.898 213 A HA -0.213 4.587 4.320 0.801 0.000 0.216 213 A C 2.076 179.598 177.584 -0.103 0.000 1.181 213 A CA 1.859 53.863 52.037 -0.055 0.000 0.620 213 A CB -0.395 18.565 19.000 -0.067 0.000 0.819 213 A HN 0.306 nan 8.150 nan 0.000 0.442 214 K N -1.611 118.638 120.400 -0.252 0.000 2.057 214 K HA -0.146 4.655 4.320 0.801 0.000 0.207 214 K C 0.474 176.820 176.600 -0.425 0.000 1.049 214 K CA 1.374 57.409 56.287 -0.420 0.000 0.931 214 K CB -0.288 31.795 32.500 -0.695 0.000 0.714 214 K HN 0.446 nan 8.250 nan 0.000 0.440 215 Y N 1.717 121.958 120.300 -0.097 0.000 2.676 215 Y HA 0.201 5.231 4.550 0.801 0.000 0.331 215 Y C 1.313 177.308 175.900 0.158 0.000 1.128 215 Y CA -0.040 57.983 58.100 -0.128 0.000 1.360 215 Y CB -1.100 37.255 38.460 -0.175 0.000 1.176 215 Y HN 0.195 nan 8.280 nan 0.000 0.518 216 K N 1.183 121.700 120.400 0.194 0.000 2.515 216 K HA 0.029 4.829 4.320 0.801 0.000 0.101 216 K C 0.759 177.444 176.600 0.141 0.000 0.960 216 K CA 2.033 58.410 56.287 0.150 0.000 0.770 216 K CB -1.384 31.178 32.500 0.103 0.000 0.366 216 K HN 1.000 nan 8.250 nan 0.000 1.068 217 A N 0.000 122.874 122.820 0.089 0.000 2.254 217 A HA 0.000 4.801 4.320 0.801 0.000 0.244 217 A CA 0.000 52.053 52.037 0.026 0.000 0.836 217 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486