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 2nqt_1_B DATA FIRST_RESID 8 DATA SEQUENCE NATKVAVAGA SGYAGGEILR LLLGHPAYAD GRLRIGALTA ATSAGSTLGE DATA SEQUENCE HHPHLTPLAH RVVEPTEAAV LGGHDAVFLA LPHGHSAVLA QQLSPETLII DATA SEQUENCE DCGADFRLTD AAVWERFYGS SHAGSWPYGL PELPGARDQL RGTRRIAVPG DATA SEQUENCE XYPTAALLAL FPALAADLIE PAVTVVAVSG TSGAGRAATT DLLGAEVIGS DATA SEQUENCE ARAYNIAGVH RHTPEIAQGL RAVTDRDVSV SFTPVLIPAS RGILATCTAR DATA SEQUENCE TRSPLSQLRA AYEKAYHAEP FIYLMPEGQL PRTGAVIGSN AAHIAVAVDE DATA SEQUENCE DAQTFVAIAA IDNLVKGTAG AAVQSMNLAL GWPETDGLSV VGVAP 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.540 175.510 0.050 0.000 1.280 8 N CA 0.000 53.100 53.050 0.083 0.000 0.885 8 N CB 0.000 38.527 38.487 0.067 0.000 1.341 9 A N 0.681 123.531 122.820 0.050 0.000 2.286 9 A HA 0.662 4.982 4.320 0.001 0.000 0.286 9 A C 0.254 177.897 177.584 0.098 0.000 1.097 9 A CA -0.041 52.045 52.037 0.082 0.000 0.821 9 A CB 0.447 19.483 19.000 0.060 0.000 1.076 9 A HN 0.332 nan 8.150 nan 0.000 0.490 10 T N 2.609 117.259 114.554 0.160 0.000 2.723 10 T HA 0.268 4.618 4.350 0.001 0.000 0.297 10 T C -0.152 174.633 174.700 0.141 0.000 0.925 10 T CA 0.018 62.203 62.100 0.141 0.000 1.030 10 T CB -0.086 68.896 68.868 0.189 0.000 0.905 10 T HN 0.504 nan 8.240 nan 0.000 0.502 11 K N 2.820 123.284 120.400 0.106 0.000 2.276 11 K HA 0.484 4.805 4.320 0.001 0.000 0.285 11 K C -0.637 176.105 176.600 0.236 0.000 1.062 11 K CA -0.599 55.774 56.287 0.145 0.000 0.918 11 K CB 1.129 33.654 32.500 0.041 0.000 1.055 11 K HN 0.288 nan 8.250 nan 0.000 0.477 12 V N 2.513 122.588 119.914 0.268 0.000 2.417 12 V HA 0.493 4.613 4.120 0.001 0.000 0.291 12 V C -0.119 176.058 176.094 0.138 0.000 1.024 12 V CA -0.883 61.551 62.300 0.224 0.000 0.861 12 V CB 1.435 33.403 31.823 0.241 0.000 0.985 12 V HN 0.894 nan 8.190 nan 0.000 0.436 13 A N 4.451 127.225 122.820 -0.077 0.000 2.325 13 A HA 0.883 5.203 4.320 0.001 0.000 0.333 13 A C -0.772 176.801 177.584 -0.020 0.000 1.155 13 A CA -0.573 51.286 52.037 -0.296 0.000 0.814 13 A CB 1.607 20.153 19.000 -0.756 0.000 1.206 13 A HN 0.696 nan 8.150 nan 0.000 0.482 14 V N 1.665 121.560 119.914 -0.032 0.000 2.409 14 V HA 0.579 4.700 4.120 0.001 0.000 0.290 14 V C 0.415 176.506 176.094 -0.005 0.000 1.017 14 V CA -0.406 61.912 62.300 0.029 0.000 0.841 14 V CB 1.018 32.822 31.823 -0.031 0.000 1.003 14 V HN 1.171 nan 8.190 nan 0.000 0.426 15 A N 3.300 126.133 122.820 0.023 0.000 2.331 15 A HA 0.705 5.025 4.320 0.001 0.000 0.283 15 A C 1.147 178.744 177.584 0.021 0.000 1.142 15 A CA 0.348 52.392 52.037 0.011 0.000 0.812 15 A CB 0.509 19.522 19.000 0.022 0.000 1.074 15 A HN 2.170 nan 8.150 nan 0.000 0.497 16 G N 0.606 109.406 108.800 -0.001 0.000 2.204 16 G HA2 0.087 4.048 3.960 0.001 0.000 0.244 16 G HA3 0.087 4.048 3.960 0.001 0.000 0.244 16 G C 0.874 175.770 174.900 -0.006 0.000 1.062 16 G CA 0.607 45.704 45.100 -0.004 0.000 0.798 16 G HN 1.944 nan 8.290 nan 0.000 0.496 17 A N 0.087 122.893 122.820 -0.024 0.000 2.070 17 A HA 0.244 4.565 4.320 0.001 0.000 0.220 17 A C 2.531 180.165 177.584 0.083 0.000 1.159 17 A CA 2.423 54.462 52.037 0.004 0.000 0.656 17 A CB -0.397 18.590 19.000 -0.021 0.000 0.800 17 A HN 1.792 nan 8.150 nan 0.000 0.453 18 S N -0.949 114.703 115.700 -0.081 0.000 2.558 18 S HA 0.341 4.811 4.470 0.001 0.000 0.217 18 S C 1.081 175.622 174.600 -0.099 0.000 0.975 18 S CA 0.247 58.294 58.200 -0.254 0.000 0.912 18 S CB -0.401 62.370 63.200 -0.715 0.000 0.776 18 S HN 0.622 nan 8.310 nan 0.000 0.526 19 G N -0.088 108.724 108.800 0.020 0.000 2.557 19 G HA2 0.449 4.409 3.960 0.001 0.000 0.292 19 G HA3 0.449 4.409 3.960 0.001 0.000 0.292 19 G C 0.100 175.085 174.900 0.142 0.000 1.237 19 G CA -0.634 44.453 45.100 -0.021 0.000 0.978 19 G HN 0.157 nan 8.290 nan 0.000 0.498 20 Y N 0.371 120.768 120.300 0.162 0.000 2.163 20 Y HA -0.051 4.499 4.550 0.001 0.000 0.288 20 Y C 3.080 179.003 175.900 0.038 0.000 1.136 20 Y CA 1.230 59.403 58.100 0.123 0.000 1.147 20 Y CB -0.916 37.596 38.460 0.087 0.000 0.987 20 Y HN 0.438 nan 8.280 nan 0.000 0.509 21 A N 0.150 123.082 122.820 0.187 0.000 1.902 21 A HA -0.122 4.199 4.320 0.001 0.000 0.217 21 A C 2.654 180.238 177.584 0.000 0.000 1.181 21 A CA 1.879 53.956 52.037 0.067 0.000 0.623 21 A CB -1.493 17.536 19.000 0.047 0.000 0.818 21 A HN 0.466 nan 8.150 nan 0.000 0.443 22 G N -0.559 108.252 108.800 0.018 0.000 2.446 22 G HA2 -0.018 3.942 3.960 0.001 0.000 0.217 22 G HA3 -0.018 3.942 3.960 0.001 0.000 0.217 22 G C 1.568 176.388 174.900 -0.134 0.000 1.168 22 G CA 1.314 46.392 45.100 -0.036 0.000 0.771 22 G HN 0.742 nan 8.290 nan 0.000 0.551 23 G N 0.469 109.142 108.800 -0.212 0.000 2.440 23 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 23 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 23 G C 1.657 176.412 174.900 -0.242 0.000 1.154 23 G CA 1.403 46.138 45.100 -0.610 0.000 0.767 23 G HN 0.502 nan 8.290 nan 0.000 0.552 24 E N 0.352 120.483 120.200 -0.116 0.000 2.107 24 E HA 0.027 4.378 4.350 0.001 0.000 0.191 24 E C 2.445 178.956 176.600 -0.147 0.000 0.982 24 E CA 0.412 56.760 56.400 -0.087 0.000 0.809 24 E CB -0.297 29.369 29.700 -0.057 0.000 0.756 24 E HN 0.496 nan 8.360 nan 0.000 0.459 25 I N 0.214 120.659 120.570 -0.208 0.000 2.163 25 I HA -0.307 3.864 4.170 0.001 0.000 0.243 25 I C 2.199 178.123 176.117 -0.322 0.000 1.085 25 I CA 1.036 62.129 61.300 -0.346 0.000 1.347 25 I CB -0.251 37.411 38.000 -0.563 0.000 1.044 25 I HN 0.167 nan 8.210 nan 0.000 0.408 26 L N 0.005 121.060 121.223 -0.280 0.000 2.046 26 L HA -0.221 4.119 4.340 0.001 0.000 0.208 26 L C 2.756 179.489 176.870 -0.229 0.000 1.077 26 L CA 1.265 55.950 54.840 -0.259 0.000 0.747 26 L CB -0.589 41.326 42.059 -0.240 0.000 0.896 26 L HN 0.209 nan 8.230 nan 0.000 0.432 27 R N 0.551 120.943 120.500 -0.180 0.000 2.083 27 R HA -0.192 4.148 4.340 0.001 0.000 0.237 27 R C 2.315 178.553 176.300 -0.104 0.000 1.137 27 R CA 1.581 57.612 56.100 -0.115 0.000 0.951 27 R CB -0.250 30.034 30.300 -0.027 0.000 0.851 27 R HN 0.308 nan 8.270 nan 0.000 0.434 28 L N 0.458 121.618 121.223 -0.104 0.000 2.056 28 L HA -0.170 4.170 4.340 0.001 0.000 0.207 28 L C 2.435 179.289 176.870 -0.027 0.000 1.078 28 L CA 0.994 55.802 54.840 -0.055 0.000 0.749 28 L CB -0.344 41.684 42.059 -0.051 0.000 0.901 28 L HN 0.276 nan 8.230 nan 0.000 0.433 29 L N -0.544 120.611 121.223 -0.112 0.000 2.046 29 L HA -0.224 4.117 4.340 0.001 0.000 0.208 29 L C 2.507 179.234 176.870 -0.240 0.000 1.077 29 L CA 1.104 55.875 54.840 -0.116 0.000 0.747 29 L CB -0.462 41.478 42.059 -0.197 0.000 0.896 29 L HN 0.277 nan 8.230 nan 0.000 0.432 30 L N -0.289 120.714 121.223 -0.366 0.000 2.127 30 L HA -0.152 4.189 4.340 0.001 0.000 0.211 30 L C 2.224 179.029 176.870 -0.109 0.000 1.089 30 L CA 1.278 55.835 54.840 -0.471 0.000 0.757 30 L CB -0.735 41.138 42.059 -0.310 0.000 0.899 30 L HN 0.334 nan 8.230 nan 0.000 0.434 31 G N -2.970 105.817 108.800 -0.021 0.000 3.088 31 G HA2 -0.068 3.892 3.960 0.001 0.000 0.217 31 G HA3 -0.068 3.892 3.960 0.001 0.000 0.217 31 G C 0.441 175.396 174.900 0.092 0.000 1.159 31 G CA -0.305 44.823 45.100 0.046 0.000 0.760 31 G HN 0.216 nan 8.290 nan 0.000 0.550 32 H N 1.744 120.839 119.070 0.042 0.000 2.683 32 H HA 0.150 4.707 4.556 0.001 0.000 0.339 32 H C -1.273 174.089 175.328 0.057 0.000 1.081 32 H CA -1.587 54.498 56.048 0.061 0.000 1.432 32 H CB 2.302 32.118 29.762 0.088 0.000 1.462 32 H HN -0.017 nan 8.280 nan 0.000 0.557 33 P HA -0.123 nan 4.420 nan 0.000 0.220 33 P C 1.012 178.348 177.300 0.060 0.000 1.148 33 P CA 1.400 64.512 63.100 0.021 0.000 0.803 33 P CB 0.098 31.739 31.700 -0.099 0.000 0.782 34 A N -1.106 121.829 122.820 0.192 0.000 2.015 34 A HA -0.189 4.131 4.320 0.001 0.000 0.219 34 A C 2.276 179.859 177.584 -0.002 0.000 1.163 34 A CA 1.012 52.966 52.037 -0.139 0.000 0.646 34 A CB -1.658 16.929 19.000 -0.689 0.000 0.806 34 A HN 0.140 nan 8.150 nan 0.000 0.448 35 Y N 0.471 120.780 120.300 0.015 0.000 2.220 35 Y HA 0.021 4.571 4.550 0.001 0.000 0.291 35 Y C 2.585 178.492 175.900 0.011 0.000 1.129 35 Y CA 1.056 59.167 58.100 0.019 0.000 1.161 35 Y CB -0.440 38.049 38.460 0.048 0.000 0.997 35 Y HN 0.288 nan 8.280 nan 0.000 0.522 36 A N 0.338 123.186 122.820 0.047 0.000 1.933 36 A HA -0.192 4.129 4.320 0.001 0.000 0.218 36 A C 1.629 179.150 177.584 -0.105 0.000 1.175 36 A CA 1.970 53.981 52.037 -0.043 0.000 0.628 36 A CB -0.843 18.176 19.000 0.032 0.000 0.814 36 A HN 0.670 nan 8.150 nan 0.000 0.444 37 D N -2.996 117.350 120.400 -0.090 0.000 2.349 37 D HA 0.312 4.953 4.640 0.001 0.000 0.214 37 D C 1.111 177.350 176.300 -0.101 0.000 1.063 37 D CA 0.946 54.892 54.000 -0.091 0.000 0.847 37 D CB -0.268 40.482 40.800 -0.082 0.000 0.933 37 D HN 0.754 nan 8.370 nan 0.000 0.513 38 G N 0.758 109.479 108.800 -0.131 0.000 2.175 38 G HA2 -0.360 3.600 3.960 0.001 0.000 0.244 38 G HA3 -0.360 3.600 3.960 0.001 0.000 0.244 38 G C 1.268 176.135 174.900 -0.054 0.000 0.982 38 G CA 0.170 45.203 45.100 -0.113 0.000 0.641 38 G HN 0.397 nan 8.290 nan 0.000 0.527 39 R N -0.707 119.760 120.500 -0.055 0.000 2.235 39 R HA 0.335 4.676 4.340 0.001 0.000 0.213 39 R C 0.995 177.356 176.300 0.102 0.000 1.059 39 R CA 0.844 56.943 56.100 -0.002 0.000 0.997 39 R CB 0.173 30.414 30.300 -0.098 0.000 0.884 39 R HN 0.467 nan 8.270 nan 0.000 0.462 40 L N 0.779 122.052 121.223 0.083 0.000 2.381 40 L HA 0.415 4.755 4.340 0.001 0.000 0.274 40 L C -1.067 175.915 176.870 0.187 0.000 0.988 40 L CA -0.715 54.242 54.840 0.195 0.000 0.824 40 L CB 1.540 43.728 42.059 0.215 0.000 1.263 40 L HN -0.115 nan 8.230 nan 0.000 0.410 41 R N 5.358 125.973 120.500 0.192 0.000 2.562 41 R HA 0.561 4.901 4.340 0.001 0.000 0.298 41 R C -1.031 175.409 176.300 0.233 0.000 0.961 41 R CA -0.780 55.438 56.100 0.196 0.000 0.881 41 R CB 2.192 32.564 30.300 0.121 0.000 1.159 41 R HN 0.589 nan 8.270 nan 0.000 0.450 42 I N 2.760 123.490 120.570 0.267 0.000 2.322 42 I HA 0.164 4.335 4.170 0.001 0.000 0.292 42 I C 1.020 177.237 176.117 0.166 0.000 1.060 42 I CA 0.047 61.454 61.300 0.179 0.000 1.309 42 I CB 1.196 39.257 38.000 0.102 0.000 1.415 42 I HN 0.793 nan 8.210 nan 0.000 0.492 43 G N 4.518 113.436 108.800 0.196 0.000 3.329 43 G HA2 0.548 4.508 3.960 0.001 0.000 0.180 43 G HA3 0.548 4.508 3.960 0.001 0.000 0.180 43 G C 0.042 175.043 174.900 0.168 0.000 1.640 43 G CA -0.249 45.014 45.100 0.271 0.000 1.018 43 G HN 0.672 nan 8.290 nan 0.000 0.581 44 A N -0.457 122.469 122.820 0.178 0.000 2.488 44 A HA 0.549 4.870 4.320 0.001 0.000 0.249 44 A C -0.296 177.255 177.584 -0.056 0.000 1.083 44 A CA 0.095 52.149 52.037 0.029 0.000 0.768 44 A CB -0.268 18.741 19.000 0.016 0.000 1.017 44 A HN 0.417 nan 8.150 nan 0.000 0.496 45 L N 3.344 124.552 121.223 -0.026 0.000 2.319 45 L HA 0.534 4.874 4.340 0.001 0.000 0.281 45 L C 0.408 177.257 176.870 -0.036 0.000 1.005 45 L CA -0.444 54.373 54.840 -0.038 0.000 0.828 45 L CB 1.759 43.798 42.059 -0.034 0.000 1.227 45 L HN 0.888 nan 8.230 nan 0.000 0.415 46 T N 0.345 114.875 114.554 -0.041 0.000 2.924 46 T HA 0.931 5.281 4.350 0.001 0.000 0.291 46 T C -0.553 174.118 174.700 -0.049 0.000 1.045 46 T CA -0.657 61.422 62.100 -0.036 0.000 1.015 46 T CB 2.633 71.487 68.868 -0.024 0.000 1.103 46 T HN 0.711 nan 8.240 nan 0.000 0.496 47 A N 0.465 123.254 122.820 -0.051 0.000 2.606 47 A HA 0.878 5.199 4.320 0.001 0.000 0.293 47 A C 0.963 178.526 177.584 -0.035 0.000 1.082 47 A CA -0.438 51.561 52.037 -0.063 0.000 0.685 47 A CB 0.785 19.705 19.000 -0.133 0.000 1.284 47 A HN 1.492 nan 8.150 nan 0.000 0.408 48 A N 0.065 122.870 122.820 -0.026 0.000 1.968 48 A HA 0.378 4.698 4.320 0.001 0.000 0.217 48 A C 1.313 178.893 177.584 -0.006 0.000 1.169 48 A CA 2.284 54.317 52.037 -0.007 0.000 0.638 48 A CB -0.577 18.425 19.000 0.003 0.000 0.812 48 A HN 1.880 nan 8.150 nan 0.000 0.446 49 T N -5.269 109.275 114.554 -0.017 0.000 2.858 49 T HA 0.477 4.828 4.350 0.001 0.000 0.285 49 T C 0.437 175.133 174.700 -0.007 0.000 1.052 49 T CA 0.688 62.785 62.100 -0.005 0.000 1.009 49 T CB 1.303 70.171 68.868 0.001 0.000 1.241 49 T HN 1.578 nan 8.240 nan 0.000 0.542 50 S N -1.867 113.845 115.700 0.021 0.000 3.261 50 S HA -0.161 4.309 4.470 0.001 0.000 0.287 50 S C 0.535 175.164 174.600 0.048 0.000 1.281 50 S CA 0.504 58.739 58.200 0.058 0.000 1.053 50 S CB -2.750 60.525 63.200 0.124 0.000 1.251 50 S HN 2.220 nan 8.310 nan 0.000 0.659 51 A N 0.867 123.699 122.820 0.020 0.000 2.540 51 A HA 0.581 4.902 4.320 0.001 0.000 0.239 51 A C 1.973 179.575 177.584 0.030 0.000 1.061 51 A CA 0.772 52.820 52.037 0.019 0.000 0.758 51 A CB -0.778 18.230 19.000 0.012 0.000 0.991 51 A HN 2.415 nan 8.150 nan 0.000 0.502 52 G N 1.145 109.964 108.800 0.032 0.000 2.258 52 G HA2 -0.194 3.767 3.960 0.001 0.000 0.233 52 G HA3 -0.194 3.767 3.960 0.001 0.000 0.233 52 G C 0.768 175.693 174.900 0.041 0.000 1.006 52 G CA 0.838 45.958 45.100 0.033 0.000 0.620 52 G HN 2.188 nan 8.290 nan 0.000 0.511 53 S N 0.619 116.357 115.700 0.064 0.000 2.600 53 S HA 0.604 5.075 4.470 0.001 0.000 0.265 53 S C 0.499 175.146 174.600 0.080 0.000 1.325 53 S CA 0.843 59.088 58.200 0.075 0.000 1.002 53 S CB 1.324 64.611 63.200 0.145 0.000 0.921 53 S HN 1.641 nan 8.310 nan 0.000 0.554 54 T N -0.414 114.169 114.554 0.049 0.000 2.928 54 T HA 0.452 4.802 4.350 0.001 0.000 0.284 54 T C 0.918 175.672 174.700 0.089 0.000 1.008 54 T CA -0.887 61.240 62.100 0.046 0.000 1.057 54 T CB 1.053 69.936 68.868 0.025 0.000 1.018 54 T HN 0.481 nan 8.240 nan 0.000 0.493 55 L N 2.413 123.679 121.223 0.073 0.000 2.079 55 L HA 0.149 4.489 4.340 0.001 0.000 0.210 55 L C 2.579 179.502 176.870 0.089 0.000 1.081 55 L CA 2.326 57.238 54.840 0.119 0.000 0.752 55 L CB -1.171 40.913 42.059 0.041 0.000 0.896 55 L HN 1.018 nan 8.230 nan 0.000 0.433 56 G N -1.289 107.530 108.800 0.031 0.000 2.462 56 G HA2 -0.268 3.692 3.960 0.001 0.000 0.220 56 G HA3 -0.268 3.692 3.960 0.001 0.000 0.220 56 G C 1.391 176.268 174.900 -0.038 0.000 1.121 56 G CA 0.836 45.944 45.100 0.015 0.000 0.758 56 G HN 0.555 nan 8.290 nan 0.000 0.559 57 E N -0.459 119.664 120.200 -0.127 0.000 2.338 57 E HA -0.063 4.287 4.350 0.001 0.000 0.197 57 E C 1.856 178.178 176.600 -0.464 0.000 1.007 57 E CA 0.690 56.910 56.400 -0.299 0.000 0.849 57 E CB -0.035 29.421 29.700 -0.407 0.000 0.774 57 E HN 0.594 nan 8.360 nan 0.000 0.506 58 H N -1.301 117.685 119.070 -0.140 0.000 2.545 58 H HA 0.149 4.705 4.556 0.001 0.000 0.283 58 H C 0.433 175.538 175.328 -0.372 0.000 0.997 58 H CA 0.565 56.423 56.048 -0.316 0.000 1.269 58 H CB 0.766 30.239 29.762 -0.482 0.000 1.451 58 H HN 0.094 nan 8.280 nan 0.000 0.508 59 H N 1.398 120.561 119.070 0.155 0.000 2.448 59 H HA 0.163 4.719 4.556 0.001 0.000 0.237 59 H C -1.881 173.477 175.328 0.050 0.000 1.391 59 H CA -1.959 54.173 56.048 0.141 0.000 1.477 59 H CB 1.293 31.048 29.762 -0.013 0.000 1.520 59 H HN 0.231 nan 8.280 nan 0.000 0.502 60 P HA -0.161 nan 4.420 nan 0.000 0.225 60 P C 1.359 178.747 177.300 0.146 0.000 1.148 60 P CA 1.082 64.264 63.100 0.137 0.000 0.779 60 P CB 0.093 31.861 31.700 0.114 0.000 0.780 61 H N -0.582 118.539 119.070 0.086 0.000 2.529 61 H HA 0.084 4.640 4.556 0.001 0.000 0.277 61 H C 0.881 176.231 175.328 0.037 0.000 0.999 61 H CA 0.228 56.307 56.048 0.051 0.000 1.256 61 H CB -0.985 28.800 29.762 0.038 0.000 1.402 61 H HN 0.170 nan 8.280 nan 0.000 0.566 62 L N 3.432 124.424 121.223 -0.385 0.000 2.865 62 L HA 0.107 4.447 4.340 0.001 0.000 0.233 62 L C 1.613 178.426 176.870 -0.096 0.000 1.320 62 L CA 0.033 54.697 54.840 -0.294 0.000 1.225 62 L CB 0.328 42.158 42.059 -0.380 0.000 1.542 62 L HN 0.266 nan 8.230 nan 0.000 0.432 63 T N -2.354 112.182 114.554 -0.030 0.000 2.833 63 T HA -0.076 4.274 4.350 0.001 0.000 0.269 63 T C -0.446 174.290 174.700 0.060 0.000 1.054 63 T CA 0.728 62.843 62.100 0.024 0.000 1.135 63 T CB -1.040 67.850 68.868 0.036 0.000 0.869 63 T HN 0.235 nan 8.240 nan 0.000 0.466 64 P HA 0.127 nan 4.420 nan 0.000 0.225 64 P C 0.973 178.374 177.300 0.169 0.000 1.148 64 P CA 0.790 63.955 63.100 0.109 0.000 0.779 64 P CB -0.173 31.578 31.700 0.084 0.000 0.780 65 L N -2.548 118.705 121.223 0.050 0.000 2.808 65 L HA 0.341 4.681 4.340 0.001 0.000 0.246 65 L C 1.982 178.772 176.870 -0.133 0.000 1.153 65 L CA -0.070 54.722 54.840 -0.080 0.000 0.956 65 L CB -0.369 41.624 42.059 -0.111 0.000 1.270 65 L HN -0.142 nan 8.230 nan 0.000 0.528 66 A N 0.803 123.643 122.820 0.033 0.000 1.986 66 A HA -0.249 4.071 4.320 0.001 0.000 0.220 66 A C 2.144 179.747 177.584 0.031 0.000 1.171 66 A CA 2.040 54.102 52.037 0.041 0.000 0.640 66 A CB -0.723 18.325 19.000 0.080 0.000 0.811 66 A HN 0.661 nan 8.150 nan 0.000 0.451 67 H N -1.187 117.898 119.070 0.025 0.000 2.548 67 H HA 0.133 4.690 4.556 0.001 0.000 0.268 67 H C 0.100 175.448 175.328 0.033 0.000 0.975 67 H CA 0.175 56.238 56.048 0.026 0.000 1.195 67 H CB -0.358 29.419 29.762 0.025 0.000 1.397 67 H HN 0.186 nan 8.280 nan 0.000 0.572 68 R N 1.789 121.985 120.500 -0.506 0.000 2.570 68 R HA 0.151 4.491 4.340 0.001 0.000 0.277 68 R C -0.420 175.830 176.300 -0.083 0.000 1.039 68 R CA -0.253 55.673 56.100 -0.289 0.000 1.065 68 R CB 1.009 31.153 30.300 -0.261 0.000 0.964 68 R HN 0.021 nan 8.270 nan 0.000 0.428 69 V N 4.249 124.148 119.914 -0.026 0.000 2.406 69 V HA 0.096 4.216 4.120 0.001 0.000 0.272 69 V C 0.564 176.664 176.094 0.009 0.000 1.043 69 V CA -0.700 61.606 62.300 0.010 0.000 0.915 69 V CB 1.641 33.480 31.823 0.027 0.000 0.988 69 V HN 0.403 nan 8.190 nan 0.000 0.466 70 V N 5.725 125.650 119.914 0.018 0.000 2.585 70 V HA 0.128 4.249 4.120 0.001 0.000 0.296 70 V C 0.498 176.595 176.094 0.004 0.000 1.035 70 V CA 0.005 62.305 62.300 0.000 0.000 1.084 70 V CB 0.403 32.218 31.823 -0.015 0.000 0.953 70 V HN 0.916 nan 8.190 nan 0.000 0.483 71 E N 6.079 126.278 120.200 -0.001 0.000 2.232 71 E HA 0.431 4.781 4.350 0.001 0.000 0.264 71 E C -2.592 174.008 176.600 0.000 0.000 0.973 71 E CA -2.161 54.243 56.400 0.007 0.000 0.849 71 E CB 1.259 30.970 29.700 0.017 0.000 1.198 71 E HN 0.448 nan 8.360 nan 0.000 0.407 72 P HA 0.018 nan 4.420 nan 0.000 0.271 72 P C -0.845 176.459 177.300 0.006 0.000 1.216 72 P CA -0.062 63.041 63.100 0.006 0.000 0.776 72 P CB 0.379 32.087 31.700 0.013 0.000 0.881 73 T N 4.264 118.821 114.554 0.004 0.000 2.775 73 T HA 0.224 4.575 4.350 0.001 0.000 0.281 73 T C 0.153 174.863 174.700 0.018 0.000 0.908 73 T CA 0.031 62.136 62.100 0.009 0.000 1.123 73 T CB -0.691 68.183 68.868 0.010 0.000 0.879 73 T HN 0.499 nan 8.240 nan 0.000 0.547 74 E N 1.516 121.728 120.200 0.021 0.000 2.392 74 E HA 0.652 5.003 4.350 0.001 0.000 0.279 74 E C 0.695 177.313 176.600 0.030 0.000 0.964 74 E CA -1.220 55.196 56.400 0.026 0.000 0.777 74 E CB 1.123 30.838 29.700 0.025 0.000 1.249 74 E HN 0.216 nan 8.360 nan 0.000 0.449 75 A N 1.881 124.720 122.820 0.032 0.000 1.948 75 A HA -0.179 4.141 4.320 0.001 0.000 0.220 75 A C 2.213 179.821 177.584 0.039 0.000 1.177 75 A CA 2.480 54.538 52.037 0.034 0.000 0.636 75 A CB -1.036 17.983 19.000 0.032 0.000 0.815 75 A HN 0.769 nan 8.150 nan 0.000 0.449 76 A N -0.664 122.178 122.820 0.036 0.000 1.902 76 A HA -0.026 4.295 4.320 0.001 0.000 0.217 76 A C 2.229 179.848 177.584 0.057 0.000 1.181 76 A CA 1.871 53.932 52.037 0.039 0.000 0.623 76 A CB -0.930 18.089 19.000 0.031 0.000 0.818 76 A HN 0.433 nan 8.150 nan 0.000 0.443 77 V N -0.007 119.942 119.914 0.058 0.000 2.427 77 V HA -0.204 3.916 4.120 0.001 0.000 0.248 77 V C 2.428 178.596 176.094 0.124 0.000 1.051 77 V CA 1.806 64.154 62.300 0.080 0.000 1.048 77 V CB -0.647 31.206 31.823 0.051 0.000 0.666 77 V HN 0.557 nan 8.190 nan 0.000 0.456 78 L N -0.007 121.262 121.223 0.077 0.000 2.313 78 L HA 0.183 4.524 4.340 0.001 0.000 0.214 78 L C 1.639 178.620 176.870 0.185 0.000 1.119 78 L CA 0.414 55.290 54.840 0.060 0.000 0.809 78 L CB -0.807 41.255 42.059 0.005 0.000 0.933 78 L HN 0.445 nan 8.230 nan 0.000 0.449 79 G N -0.878 108.006 108.800 0.140 0.000 2.664 79 G HA2 0.315 4.276 3.960 0.001 0.000 0.242 79 G HA3 0.315 4.276 3.960 0.001 0.000 0.242 79 G C 1.045 176.020 174.900 0.124 0.000 1.225 79 G CA 0.221 45.384 45.100 0.106 0.000 0.849 79 G HN 0.387 nan 8.290 nan 0.000 0.581 80 G N -0.558 108.260 108.800 0.031 0.000 2.153 80 G HA2 -0.225 3.736 3.960 0.001 0.000 0.252 80 G HA3 -0.225 3.736 3.960 0.001 0.000 0.252 80 G C 0.207 174.978 174.900 -0.215 0.000 0.994 80 G CA 0.964 46.018 45.100 -0.077 0.000 0.698 80 G HN 1.041 nan 8.290 nan 0.000 0.521 81 H N -0.528 118.537 119.070 -0.008 0.000 2.492 81 H HA 0.474 5.031 4.556 0.001 0.000 0.345 81 H C 0.691 176.001 175.328 -0.031 0.000 1.136 81 H CA -0.518 55.526 56.048 -0.006 0.000 1.202 81 H CB 1.451 31.216 29.762 0.006 0.000 1.524 81 H HN 0.034 nan 8.280 nan 0.000 0.506 82 D N 1.179 121.623 120.400 0.074 0.000 2.234 82 D HA 0.085 4.726 4.640 0.001 0.000 0.205 82 D C 0.272 176.542 176.300 -0.050 0.000 0.962 82 D CA 0.752 54.749 54.000 -0.005 0.000 0.855 82 D CB 0.503 41.295 40.800 -0.013 0.000 0.951 82 D HN 0.491 nan 8.370 nan 0.000 0.500 83 A N 0.419 123.227 122.820 -0.020 0.000 2.449 83 A HA 0.559 4.880 4.320 0.001 0.000 0.302 83 A C -1.061 176.470 177.584 -0.088 0.000 1.048 83 A CA -0.535 51.428 52.037 -0.124 0.000 0.708 83 A CB 2.252 21.147 19.000 -0.174 0.000 1.274 83 A HN -0.086 nan 8.150 nan 0.000 0.410 84 V N 2.345 122.149 119.914 -0.184 0.000 2.482 84 V HA 0.391 4.511 4.120 0.001 0.000 0.295 84 V C -1.190 174.802 176.094 -0.170 0.000 1.026 84 V CA -0.255 61.978 62.300 -0.112 0.000 0.856 84 V CB 1.046 32.825 31.823 -0.073 0.000 1.001 84 V HN 0.740 nan 8.190 nan 0.000 0.424 85 F N 4.876 124.798 119.950 -0.047 0.000 2.420 85 F HA 0.471 4.998 4.527 0.001 0.000 0.352 85 F C 0.465 176.259 175.800 -0.009 0.000 1.108 85 F CA -0.395 57.591 58.000 -0.022 0.000 1.162 85 F CB 1.056 40.039 39.000 -0.029 0.000 1.118 85 F HN 0.256 nan 8.300 nan 0.000 0.510 86 L N 4.736 126.059 121.223 0.168 0.000 2.315 86 L HA 0.368 4.708 4.340 0.001 0.000 0.278 86 L C 0.621 177.566 176.870 0.126 0.000 1.088 86 L CA -0.525 54.390 54.840 0.125 0.000 0.899 86 L CB 0.681 42.811 42.059 0.119 0.000 1.277 86 L HN 0.765 nan 8.230 nan 0.000 0.431 87 A N 5.158 128.044 122.820 0.110 0.000 3.019 87 A HA 0.429 4.749 4.320 0.001 0.000 0.262 87 A C 0.324 177.939 177.584 0.052 0.000 1.509 87 A CA -0.080 52.007 52.037 0.083 0.000 1.159 87 A CB -0.600 18.429 19.000 0.050 0.000 1.042 87 A HN 0.654 nan 8.150 nan 0.000 0.641 88 L N -0.015 121.235 121.223 0.045 0.000 2.435 88 L HA 0.297 4.638 4.340 0.001 0.000 0.253 88 L C -1.926 174.930 176.870 -0.023 0.000 1.087 88 L CA -1.579 53.277 54.840 0.026 0.000 0.950 88 L CB 1.762 43.841 42.059 0.033 0.000 1.304 88 L HN 0.125 nan 8.230 nan 0.000 0.453 89 P HA -0.119 nan 4.420 nan 0.000 0.220 89 P C 0.642 177.760 177.300 -0.302 0.000 1.148 89 P CA 1.445 64.409 63.100 -0.226 0.000 0.803 89 P CB 0.134 31.606 31.700 -0.380 0.000 0.782 90 H N -2.399 116.694 119.070 0.038 0.000 2.652 90 H HA 0.376 4.932 4.556 0.001 0.000 0.274 90 H C 1.291 176.551 175.328 -0.114 0.000 1.021 90 H CA -0.150 55.902 56.048 0.007 0.000 1.187 90 H CB 0.109 29.894 29.762 0.039 0.000 1.505 90 H HN 0.070 nan 8.280 nan 0.000 0.530 91 G N -0.604 108.154 108.800 -0.070 0.000 2.552 91 G HA2 0.265 4.225 3.960 0.001 0.000 0.318 91 G HA3 0.265 4.225 3.960 0.001 0.000 0.318 91 G C -0.955 173.740 174.900 -0.342 0.000 1.240 91 G CA -0.564 44.457 45.100 -0.131 0.000 1.002 91 G HN 0.351 nan 8.290 nan 0.000 0.493 92 H N 0.192 119.320 119.070 0.096 0.000 2.762 92 H HA 0.293 4.849 4.556 0.001 0.000 0.310 92 H C 0.126 175.474 175.328 0.033 0.000 1.004 92 H CA -0.185 55.901 56.048 0.064 0.000 1.267 92 H CB 1.720 31.539 29.762 0.095 0.000 1.437 92 H HN 0.511 nan 8.280 nan 0.000 0.498 93 S N 0.996 116.754 115.700 0.096 0.000 2.568 93 S HA 0.184 4.654 4.470 0.001 0.000 0.232 93 S C 1.833 176.518 174.600 0.142 0.000 0.975 93 S CA 0.096 58.362 58.200 0.110 0.000 0.949 93 S CB 0.366 63.639 63.200 0.122 0.000 0.829 93 S HN 0.533 nan 8.310 nan 0.000 0.479 94 A N 1.896 124.742 122.820 0.042 0.000 1.908 94 A HA 0.005 4.326 4.320 0.001 0.000 0.218 94 A C 2.205 179.859 177.584 0.117 0.000 1.181 94 A CA 1.955 54.021 52.037 0.047 0.000 0.627 94 A CB -1.161 17.694 19.000 -0.241 0.000 0.818 94 A HN 0.469 nan 8.150 nan 0.000 0.445 95 V N -0.545 119.412 119.914 0.071 0.000 2.295 95 V HA -0.220 3.900 4.120 0.001 0.000 0.246 95 V C 2.494 178.638 176.094 0.083 0.000 1.049 95 V CA 2.008 64.348 62.300 0.067 0.000 1.024 95 V CB -0.681 31.173 31.823 0.052 0.000 0.648 95 V HN 0.588 nan 8.190 nan 0.000 0.447 96 L N 0.695 121.974 121.223 0.093 0.000 2.056 96 L HA -0.024 4.317 4.340 0.001 0.000 0.207 96 L C 2.459 179.393 176.870 0.107 0.000 1.078 96 L CA 2.311 57.204 54.840 0.088 0.000 0.749 96 L CB -0.976 41.134 42.059 0.084 0.000 0.901 96 L HN 0.225 nan 8.230 nan 0.000 0.433 97 A N -0.598 122.320 122.820 0.163 0.000 1.940 97 A HA -0.278 4.042 4.320 0.001 0.000 0.219 97 A C 2.216 179.888 177.584 0.147 0.000 1.176 97 A CA 1.759 53.916 52.037 0.200 0.000 0.631 97 A CB -0.819 18.395 19.000 0.356 0.000 0.814 97 A HN 0.735 nan 8.150 nan 0.000 0.446 98 Q N -0.306 119.582 119.800 0.147 0.000 2.291 98 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 98 Q C 1.455 177.489 176.000 0.056 0.000 0.976 98 Q CA 1.755 57.619 55.803 0.102 0.000 0.875 98 Q CB -0.313 28.483 28.738 0.096 0.000 0.927 98 Q HN 0.799 nan 8.270 nan 0.000 0.450 99 Q N 0.334 120.166 119.800 0.053 0.000 2.425 99 Q HA 0.245 4.585 4.340 0.001 0.000 0.204 99 Q C 0.070 176.082 176.000 0.020 0.000 0.933 99 Q CA 0.040 55.863 55.803 0.034 0.000 0.939 99 Q CB 0.438 29.198 28.738 0.036 0.000 1.044 99 Q HN 0.348 nan 8.270 nan 0.000 0.513 100 L N 0.033 121.265 121.223 0.015 0.000 2.344 100 L HA 0.321 4.661 4.340 0.001 0.000 0.272 100 L C 0.321 177.168 176.870 -0.040 0.000 1.035 100 L CA -0.832 54.002 54.840 -0.010 0.000 0.807 100 L CB 1.624 43.674 42.059 -0.015 0.000 1.237 100 L HN -0.102 nan 8.230 nan 0.000 0.442 101 S N 1.565 117.235 115.700 -0.051 0.000 2.560 101 S HA 0.106 4.577 4.470 0.001 0.000 0.284 101 S C -1.570 172.961 174.600 -0.115 0.000 1.327 101 S CA -0.881 57.277 58.200 -0.069 0.000 1.055 101 S CB 0.778 63.941 63.200 -0.063 0.000 0.868 101 S HN 0.397 nan 8.310 nan 0.000 0.506 102 P HA -0.052 nan 4.420 nan 0.000 0.221 102 P C 0.938 178.128 177.300 -0.183 0.000 1.145 102 P CA 0.763 63.761 63.100 -0.169 0.000 0.795 102 P CB 0.180 31.801 31.700 -0.132 0.000 0.775 103 E N -1.013 119.103 120.200 -0.140 0.000 2.385 103 E HA -0.002 4.349 4.350 0.001 0.000 0.194 103 E C 0.060 176.573 176.600 -0.145 0.000 1.013 103 E CA 0.394 56.713 56.400 -0.135 0.000 0.866 103 E CB -0.842 28.799 29.700 -0.099 0.000 0.832 103 E HN 0.035 nan 8.360 nan 0.000 0.500 104 T N 1.557 116.025 114.554 -0.144 0.000 2.870 104 T HA 0.151 4.502 4.350 0.001 0.000 0.300 104 T C -0.214 174.356 174.700 -0.217 0.000 0.989 104 T CA -0.419 61.594 62.100 -0.145 0.000 1.139 104 T CB 0.471 69.274 68.868 -0.108 0.000 0.920 104 T HN 0.094 nan 8.240 nan 0.000 0.537 105 L N 5.989 127.076 121.223 -0.228 0.000 2.433 105 L HA 0.394 4.734 4.340 0.001 0.000 0.275 105 L C -0.679 175.994 176.870 -0.328 0.000 1.128 105 L CA 0.256 54.916 54.840 -0.301 0.000 0.875 105 L CB -0.450 41.426 42.059 -0.305 0.000 1.171 105 L HN 0.539 nan 8.230 nan 0.000 0.463 106 I N 6.575 126.912 120.570 -0.387 0.000 2.378 106 I HA 0.324 4.494 4.170 0.001 0.000 0.291 106 I C -0.657 175.290 176.117 -0.284 0.000 0.992 106 I CA -0.506 60.603 61.300 -0.318 0.000 1.154 106 I CB 1.427 39.255 38.000 -0.287 0.000 1.315 106 I HN 0.478 nan 8.210 nan 0.000 0.448 107 I N 5.249 125.661 120.570 -0.263 0.000 2.390 107 I HA 0.231 4.401 4.170 0.001 0.000 0.283 107 I C -0.429 175.712 176.117 0.040 0.000 1.016 107 I CA -0.222 60.969 61.300 -0.181 0.000 1.151 107 I CB 1.092 38.799 38.000 -0.489 0.000 1.293 107 I HN 0.411 nan 8.210 nan 0.000 0.458 108 D N 4.665 125.180 120.400 0.191 0.000 2.317 108 D HA 0.256 4.896 4.640 0.001 0.000 0.234 108 D C 0.537 176.916 176.300 0.131 0.000 1.112 108 D CA -0.331 53.786 54.000 0.196 0.000 0.840 108 D CB 1.433 42.379 40.800 0.242 0.000 1.078 108 D HN 0.557 nan 8.370 nan 0.000 0.486 109 C N 3.174 122.539 119.300 0.107 0.000 2.481 109 C HA 0.290 4.751 4.460 0.001 0.000 0.275 109 C C 1.550 176.556 174.990 0.028 0.000 1.419 109 C CA 0.272 59.327 59.018 0.062 0.000 1.773 109 C CB -0.935 26.839 27.740 0.057 0.000 1.862 109 C HN 0.670 nan 8.230 nan 0.000 0.530 110 G N -0.483 108.336 108.800 0.032 0.000 2.553 110 G HA2 0.434 4.395 3.960 0.001 0.000 0.278 110 G HA3 0.434 4.395 3.960 0.001 0.000 0.278 110 G C 0.937 175.858 174.900 0.035 0.000 1.349 110 G CA 0.424 45.527 45.100 0.005 0.000 1.037 110 G HN 0.392 nan 8.290 nan 0.000 0.508 111 A N -1.314 121.536 122.820 0.050 0.000 2.195 111 A HA 0.167 4.487 4.320 0.001 0.000 0.210 111 A C 1.762 179.337 177.584 -0.016 0.000 1.165 111 A CA 1.115 53.221 52.037 0.114 0.000 0.806 111 A CB -0.065 19.062 19.000 0.211 0.000 0.847 111 A HN 0.453 nan 8.150 nan 0.000 0.482 112 D N -0.351 119.918 120.400 -0.219 0.000 2.221 112 D HA -0.126 4.514 4.640 0.001 0.000 0.204 112 D C 0.406 175.903 176.300 -1.338 0.000 0.982 112 D CA 1.356 54.846 54.000 -0.851 0.000 0.857 112 D CB -0.219 40.050 40.800 -0.885 0.000 0.934 112 D HN 0.551 nan 8.370 nan 0.000 0.475 113 F N -0.749 118.838 119.950 -0.605 0.000 2.698 113 F HA 0.332 4.859 4.527 0.001 0.000 0.304 113 F C 1.789 177.437 175.800 -0.253 0.000 1.108 113 F CA -0.413 57.181 58.000 -0.677 0.000 1.263 113 F CB 0.356 38.535 39.000 -1.368 0.000 1.013 113 F HN -0.245 nan 8.300 nan 0.000 0.532 114 R N -0.007 120.501 120.500 0.014 0.000 2.100 114 R HA 0.163 4.504 4.340 0.001 0.000 0.220 114 R C 0.460 176.836 176.300 0.126 0.000 1.091 114 R CA 0.644 56.862 56.100 0.197 0.000 0.986 114 R CB 0.111 30.578 30.300 0.279 0.000 0.888 114 R HN 0.200 nan 8.270 nan 0.000 0.444 115 L N 0.878 122.183 121.223 0.136 0.000 2.357 115 L HA 0.181 4.521 4.340 0.001 0.000 0.273 115 L C 1.268 178.229 176.870 0.152 0.000 1.080 115 L CA -0.248 54.679 54.840 0.145 0.000 0.803 115 L CB 1.725 43.942 42.059 0.263 0.000 1.174 115 L HN 0.165 nan 8.230 nan 0.000 0.443 116 T N -3.971 110.613 114.554 0.049 0.000 3.040 116 T HA 0.062 4.412 4.350 0.001 0.000 0.250 116 T C 0.237 174.923 174.700 -0.024 0.000 1.058 116 T CA -0.224 61.908 62.100 0.053 0.000 0.988 116 T CB 0.074 68.954 68.868 0.020 0.000 0.993 116 T HN 0.420 nan 8.240 nan 0.000 0.519 117 D N 0.824 121.155 120.400 -0.115 0.000 2.440 117 D HA 0.616 5.256 4.640 0.001 0.000 0.239 117 D C 1.090 177.201 176.300 -0.315 0.000 1.084 117 D CA -0.390 53.526 54.000 -0.139 0.000 0.843 117 D CB 1.757 42.535 40.800 -0.037 0.000 1.097 117 D HN 0.104 nan 8.370 nan 0.000 0.531 118 A N 3.717 126.307 122.820 -0.384 0.000 1.933 118 A HA -0.055 4.266 4.320 0.001 0.000 0.218 118 A C 2.035 179.603 177.584 -0.028 0.000 1.175 118 A CA 1.878 53.694 52.037 -0.369 0.000 0.628 118 A CB -0.374 18.591 19.000 -0.059 0.000 0.814 118 A HN 0.621 nan 8.150 nan 0.000 0.444 119 A N -0.531 122.291 122.820 0.004 0.000 1.902 119 A HA 0.011 4.331 4.320 0.001 0.000 0.217 119 A C 2.225 179.870 177.584 0.101 0.000 1.181 119 A CA 1.757 53.827 52.037 0.055 0.000 0.623 119 A CB -0.921 18.102 19.000 0.038 0.000 0.818 119 A HN 0.389 nan 8.150 nan 0.000 0.443 120 V N -0.959 119.025 119.914 0.116 0.000 2.295 120 V HA -0.275 3.846 4.120 0.001 0.000 0.246 120 V C 2.271 178.556 176.094 0.318 0.000 1.049 120 V CA 1.821 64.257 62.300 0.226 0.000 1.024 120 V CB -1.044 30.881 31.823 0.170 0.000 0.648 120 V HN 0.852 nan 8.190 nan 0.000 0.447 121 W N 1.486 122.835 121.300 0.082 0.000 2.317 121 W HA -0.235 4.425 4.660 0.001 0.000 0.318 121 W C 2.313 178.972 176.519 0.233 0.000 1.227 121 W CA 2.401 59.847 57.345 0.168 0.000 1.269 121 W CB -0.294 29.171 29.460 0.008 0.000 1.155 121 W HN 0.383 nan 8.180 nan 0.000 0.484 122 E N -0.271 120.076 120.200 0.246 0.000 2.077 122 E HA -0.273 4.077 4.350 0.001 0.000 0.193 122 E C 2.329 178.922 176.600 -0.012 0.000 0.989 122 E CA 1.427 57.904 56.400 0.129 0.000 0.800 122 E CB -0.520 29.269 29.700 0.149 0.000 0.746 122 E HN 0.239 nan 8.360 nan 0.000 0.452 123 R N 0.075 120.572 120.500 -0.006 0.000 2.081 123 R HA -0.137 4.203 4.340 0.001 0.000 0.235 123 R C 1.770 177.885 176.300 -0.307 0.000 1.131 123 R CA 1.398 57.408 56.100 -0.151 0.000 0.960 123 R CB -0.090 30.111 30.300 -0.165 0.000 0.856 123 R HN 0.145 nan 8.270 nan 0.000 0.436 124 F N -1.866 117.971 119.950 -0.189 0.000 2.619 124 F HA 0.071 4.599 4.527 0.001 0.000 0.293 124 F C 1.057 176.501 175.800 -0.594 0.000 1.119 124 F CA 0.516 58.311 58.000 -0.342 0.000 1.445 124 F CB 0.340 39.145 39.000 -0.324 0.000 1.119 124 F HN 0.012 nan 8.300 nan 0.000 0.573 125 Y N -1.003 119.046 120.300 -0.418 0.000 2.444 125 Y HA 0.339 4.889 4.550 0.001 0.000 0.252 125 Y C 1.788 177.473 175.900 -0.359 0.000 1.091 125 Y CA 0.159 57.917 58.100 -0.569 0.000 1.276 125 Y CB 0.414 38.045 38.460 -1.383 0.000 1.170 125 Y HN -0.044 nan 8.280 nan 0.000 0.517 126 G N 1.523 110.236 108.800 -0.145 0.000 2.221 126 G HA2 -0.238 3.722 3.960 0.001 0.000 0.265 126 G HA3 -0.238 3.722 3.960 0.001 0.000 0.265 126 G C -0.012 174.892 174.900 0.007 0.000 1.041 126 G CA 0.561 45.623 45.100 -0.064 0.000 0.807 126 G HN 0.497 nan 8.290 nan 0.000 0.502 127 S N -1.758 114.000 115.700 0.097 0.000 2.651 127 S HA 0.839 5.309 4.470 0.001 0.000 0.279 127 S C 0.000 174.808 174.600 0.346 0.000 1.148 127 S CA 0.245 58.562 58.200 0.194 0.000 0.837 127 S CB 1.578 64.893 63.200 0.192 0.000 1.138 127 S HN 1.775 nan 8.310 nan 0.000 0.478 128 S N 0.770 116.597 115.700 0.212 0.000 2.572 128 S HA 0.189 4.659 4.470 0.001 0.000 0.279 128 S C 0.069 174.723 174.600 0.090 0.000 1.341 128 S CA -0.529 57.772 58.200 0.169 0.000 1.043 128 S CB -0.264 62.973 63.200 0.062 0.000 0.887 128 S HN 0.835 nan 8.310 nan 0.000 0.516 129 H N 1.712 120.715 119.070 -0.112 0.000 2.848 129 H HA 0.312 4.868 4.556 0.001 0.000 0.317 129 H C 1.076 176.103 175.328 -0.502 0.000 1.046 129 H CA 0.056 55.782 56.048 -0.538 0.000 1.470 129 H CB 0.876 30.489 29.762 -0.248 0.000 1.483 129 H HN 0.863 nan 8.280 nan 0.000 0.548 130 A N 3.833 125.996 122.820 -1.095 0.000 2.072 130 A HA 0.292 4.612 4.320 0.001 0.000 0.216 130 A C 1.234 178.386 177.584 -0.720 0.000 1.156 130 A CA 0.929 52.455 52.037 -0.852 0.000 0.701 130 A CB -0.017 18.283 19.000 -1.167 0.000 0.816 130 A HN 1.063 nan 8.150 nan 0.000 0.458 131 G N -1.441 106.632 108.800 -1.213 0.000 2.306 131 G HA2 0.374 4.334 3.960 0.001 0.000 0.262 131 G HA3 0.374 4.334 3.960 0.001 0.000 0.262 131 G C -0.345 174.309 174.900 -0.410 0.000 1.263 131 G CA 0.033 44.741 45.100 -0.653 0.000 1.088 131 G HN 1.671 nan 8.290 nan 0.000 0.489 132 S N -1.260 114.446 115.700 0.011 0.000 2.540 132 S HA 0.793 5.264 4.470 0.001 0.000 0.275 132 S C -1.535 173.264 174.600 0.331 0.000 1.123 132 S CA -0.576 57.695 58.200 0.117 0.000 0.907 132 S CB 2.085 65.366 63.200 0.135 0.000 1.081 132 S HN 1.183 nan 8.310 nan 0.000 0.476 133 W N 0.739 122.100 121.300 0.102 0.000 2.799 133 W HA 0.557 5.218 4.660 0.000 0.000 0.349 133 W C -2.840 173.707 176.519 0.047 0.000 1.100 133 W CA -2.563 54.783 57.345 0.002 0.000 1.174 133 W CB -0.249 29.155 29.460 -0.093 0.000 1.427 133 W HN 0.444 nan 8.180 nan 0.000 0.547 134 P HA -0.149 nan 4.420 nan 0.000 0.260 134 P C -0.664 176.771 177.300 0.225 0.000 1.172 134 P CA 0.585 63.782 63.100 0.162 0.000 0.760 134 P CB 0.070 31.804 31.700 0.058 0.000 0.773 135 Y N 2.852 123.191 120.300 0.066 0.000 2.359 135 Y HA 0.367 4.917 4.550 0.001 0.000 0.334 135 Y C 1.457 177.379 175.900 0.037 0.000 1.058 135 Y CA -0.069 58.065 58.100 0.057 0.000 1.244 135 Y CB 0.485 38.965 38.460 0.034 0.000 1.187 135 Y HN 0.491 nan 8.280 nan 0.000 0.510 136 G N 7.236 115.910 108.800 -0.211 0.000 3.471 136 G HA2 0.185 4.145 3.960 0.001 0.000 0.254 136 G HA3 0.185 4.145 3.960 0.001 0.000 0.254 136 G C -0.471 174.309 174.900 -0.199 0.000 1.199 136 G CA -0.254 44.751 45.100 -0.158 0.000 1.683 136 G HN 0.624 nan 8.290 nan 0.000 0.625 137 L N 0.680 121.821 121.223 -0.137 0.000 2.457 137 L HA 0.323 4.663 4.340 0.001 0.000 0.252 137 L C -1.812 175.084 176.870 0.043 0.000 1.132 137 L CA -2.098 52.712 54.840 -0.050 0.000 0.938 137 L CB 2.566 44.619 42.059 -0.010 0.000 1.246 137 L HN 0.028 nan 8.230 nan 0.000 0.476 138 P HA -0.145 nan 4.420 nan 0.000 0.219 138 P C 0.687 178.047 177.300 0.101 0.000 1.146 138 P CA 1.042 64.188 63.100 0.077 0.000 0.808 138 P CB 0.424 32.184 31.700 0.100 0.000 0.779 139 E N -1.201 119.087 120.200 0.148 0.000 2.347 139 E HA -0.029 4.322 4.350 0.001 0.000 0.196 139 E C 0.566 177.231 176.600 0.110 0.000 1.008 139 E CA 0.131 56.669 56.400 0.229 0.000 0.852 139 E CB -0.618 29.307 29.700 0.374 0.000 0.783 139 E HN 0.137 nan 8.360 nan 0.000 0.505 140 L N 1.642 122.829 121.223 -0.060 0.000 2.456 140 L HA 0.152 4.492 4.340 0.001 0.000 0.272 140 L C -2.254 174.432 176.870 -0.308 0.000 1.189 140 L CA -2.077 52.520 54.840 -0.405 0.000 0.846 140 L CB 0.193 42.136 42.059 -0.192 0.000 1.111 140 L HN -0.130 nan 8.230 nan 0.000 0.475 141 P HA 0.165 nan 4.420 nan 0.000 0.262 141 P C 0.583 177.815 177.300 -0.112 0.000 1.182 141 P CA 1.061 64.047 63.100 -0.190 0.000 0.761 141 P CB 0.516 32.111 31.700 -0.176 0.000 0.795 142 G N 2.872 111.640 108.800 -0.053 0.000 2.234 142 G HA2 -0.371 3.590 3.960 0.001 0.000 0.260 142 G HA3 -0.371 3.590 3.960 0.001 0.000 0.260 142 G C 1.188 176.081 174.900 -0.011 0.000 0.987 142 G CA 0.493 45.576 45.100 -0.028 0.000 0.625 142 G HN 0.666 nan 8.290 nan 0.000 0.532 143 A N 0.113 122.927 122.820 -0.010 0.000 1.929 143 A HA 0.240 4.560 4.320 0.001 0.000 0.216 143 A C 2.135 179.736 177.584 0.028 0.000 1.176 143 A CA 2.165 54.217 52.037 0.024 0.000 0.628 143 A CB -0.434 18.594 19.000 0.046 0.000 0.816 143 A HN 0.521 nan 8.150 nan 0.000 0.444 144 R N -0.244 120.273 120.500 0.027 0.000 2.081 144 R HA -0.163 4.177 4.340 0.001 0.000 0.235 144 R C 1.469 177.779 176.300 0.017 0.000 1.131 144 R CA 1.768 57.887 56.100 0.031 0.000 0.960 144 R CB -0.287 30.038 30.300 0.042 0.000 0.856 144 R HN 0.449 nan 8.270 nan 0.000 0.436 145 D N 0.132 120.539 120.400 0.011 0.000 2.123 145 D HA -0.182 4.458 4.640 0.001 0.000 0.196 145 D C 1.993 178.292 176.300 -0.003 0.000 0.992 145 D CA 1.097 55.099 54.000 0.003 0.000 0.833 145 D CB -0.111 40.690 40.800 0.001 0.000 0.954 145 D HN 0.271 nan 8.370 nan 0.000 0.455 146 Q N -0.064 119.737 119.800 0.003 0.000 2.167 146 Q HA -0.033 4.307 4.340 0.001 0.000 0.202 146 Q C 2.575 178.567 176.000 -0.013 0.000 0.970 146 Q CA 0.509 56.312 55.803 0.000 0.000 0.855 146 Q CB -0.171 28.579 28.738 0.020 0.000 0.911 146 Q HN 0.393 nan 8.270 nan 0.000 0.438 147 L N 0.106 121.325 121.223 -0.007 0.000 2.240 147 L HA -0.010 4.330 4.340 0.001 0.000 0.211 147 L C 0.908 177.751 176.870 -0.045 0.000 1.106 147 L CA 0.207 55.032 54.840 -0.025 0.000 0.793 147 L CB -0.046 42.008 42.059 -0.008 0.000 0.927 147 L HN -0.023 nan 8.230 nan 0.000 0.446 148 R N 0.907 121.389 120.500 -0.030 0.000 2.473 148 R HA 0.106 4.446 4.340 0.001 0.000 0.315 148 R C 1.136 177.400 176.300 -0.059 0.000 0.972 148 R CA 0.767 56.845 56.100 -0.036 0.000 1.047 148 R CB -0.124 30.166 30.300 -0.017 0.000 0.932 148 R HN 0.364 nan 8.270 nan 0.000 0.411 149 G N 2.362 111.113 108.800 -0.083 0.000 2.189 149 G HA2 -0.338 3.622 3.960 0.001 0.000 0.267 149 G HA3 -0.338 3.622 3.960 0.001 0.000 0.267 149 G C 0.495 175.320 174.900 -0.125 0.000 0.975 149 G CA 0.722 45.761 45.100 -0.102 0.000 0.644 149 G HN 0.644 nan 8.290 nan 0.000 0.537 150 T N -0.333 114.142 114.554 -0.131 0.000 2.855 150 T HA 0.402 4.752 4.350 0.001 0.000 0.322 150 T C 1.420 175.986 174.700 -0.223 0.000 1.088 150 T CA 0.375 62.374 62.100 -0.169 0.000 1.104 150 T CB 0.283 69.056 68.868 -0.158 0.000 0.996 150 T HN 0.208 nan 8.240 nan 0.000 0.549 151 R N 2.442 122.773 120.500 -0.282 0.000 2.509 151 R HA 0.249 4.589 4.340 0.001 0.000 0.300 151 R C -0.206 175.797 176.300 -0.496 0.000 0.985 151 R CA -0.133 55.765 56.100 -0.337 0.000 1.092 151 R CB 0.396 30.518 30.300 -0.295 0.000 1.237 151 R HN 0.402 nan 8.270 nan 0.000 0.546 152 R N 0.491 120.664 120.500 -0.545 0.000 2.533 152 R HA 0.509 4.850 4.340 0.001 0.000 0.288 152 R C -0.796 175.270 176.300 -0.390 0.000 1.039 152 R CA -0.515 55.073 56.100 -0.855 0.000 0.909 152 R CB 1.890 31.310 30.300 -1.468 0.000 1.195 152 R HN -0.033 nan 8.270 nan 0.000 0.438 153 I N 1.347 121.820 120.570 -0.161 0.000 2.534 153 I HA 0.459 4.629 4.170 0.001 0.000 0.288 153 I C -0.248 176.056 176.117 0.311 0.000 1.077 153 I CA -0.899 60.443 61.300 0.070 0.000 1.051 153 I CB 2.383 40.361 38.000 -0.038 0.000 1.234 153 I HN 0.579 nan 8.210 nan 0.000 0.425 154 A N 6.570 129.577 122.820 0.311 0.000 2.280 154 A HA 0.651 4.971 4.320 0.001 0.000 0.320 154 A C -0.284 177.335 177.584 0.058 0.000 1.366 154 A CA -0.480 51.703 52.037 0.243 0.000 0.938 154 A CB 0.394 19.563 19.000 0.281 0.000 1.157 154 A HN 0.457 nan 8.150 nan 0.000 0.536 155 V N 5.045 124.968 119.914 0.014 0.000 2.637 155 V HA 0.147 4.267 4.120 0.001 0.000 0.296 155 V C -1.920 174.052 176.094 -0.204 0.000 1.046 155 V CA -0.941 61.297 62.300 -0.104 0.000 1.066 155 V CB 0.797 32.602 31.823 -0.029 0.000 0.968 155 V HN 0.740 nan 8.190 nan 0.000 0.483 156 P HA 0.184 nan 4.420 nan 0.000 0.272 156 P C 0.446 177.639 177.300 -0.177 0.000 1.230 156 P CA 0.140 62.982 63.100 -0.430 0.000 0.788 156 P CB 0.434 31.792 31.700 -0.570 0.000 0.949 160 P HA -0.123 nan 4.420 nan 0.000 0.216 160 P C 1.363 178.688 177.300 0.043 0.000 1.150 160 P CA 2.783 65.853 63.100 -0.050 0.000 0.837 160 P CB -0.017 31.648 31.700 -0.058 0.000 0.786 161 T N -0.459 114.106 114.554 0.020 0.000 2.652 161 T HA -0.200 4.151 4.350 0.001 0.000 0.267 161 T C 1.901 176.653 174.700 0.087 0.000 1.039 161 T CA 1.867 63.993 62.100 0.043 0.000 1.153 161 T CB -1.045 67.812 68.868 -0.019 0.000 0.863 161 T HN 0.065 nan 8.240 nan 0.000 0.428 162 A N 1.356 124.222 122.820 0.076 0.000 1.902 162 A HA 0.168 4.488 4.320 0.001 0.000 0.217 162 A C 2.639 180.307 177.584 0.139 0.000 1.181 162 A CA 1.895 53.995 52.037 0.104 0.000 0.623 162 A CB -1.116 17.948 19.000 0.107 0.000 0.818 162 A HN 0.518 nan 8.150 nan 0.000 0.443 163 A N -0.417 122.481 122.820 0.130 0.000 1.898 163 A HA 0.036 4.357 4.320 0.001 0.000 0.216 163 A C 2.163 179.855 177.584 0.179 0.000 1.181 163 A CA 1.391 53.509 52.037 0.134 0.000 0.620 163 A CB -0.550 18.489 19.000 0.064 0.000 0.819 163 A HN 0.459 nan 8.150 nan 0.000 0.442 164 L N -0.674 120.665 121.223 0.192 0.000 2.056 164 L HA -0.132 4.208 4.340 0.001 0.000 0.207 164 L C 2.490 179.619 176.870 0.431 0.000 1.078 164 L CA 0.851 55.863 54.840 0.287 0.000 0.749 164 L CB -0.510 41.705 42.059 0.259 0.000 0.901 164 L HN 0.351 nan 8.230 nan 0.000 0.433 165 L N -0.375 121.067 121.223 0.364 0.000 2.083 165 L HA -0.182 4.159 4.340 0.001 0.000 0.209 165 L C 2.862 179.945 176.870 0.355 0.000 1.083 165 L CA 1.081 56.153 54.840 0.388 0.000 0.752 165 L CB -0.709 41.486 42.059 0.227 0.000 0.899 165 L HN 0.238 nan 8.230 nan 0.000 0.433 166 A N -0.251 122.745 122.820 0.293 0.000 1.930 166 A HA -0.106 4.214 4.320 0.001 0.000 0.217 166 A C 2.161 180.001 177.584 0.427 0.000 1.175 166 A CA 1.502 53.722 52.037 0.305 0.000 0.627 166 A CB -0.340 18.776 19.000 0.194 0.000 0.815 166 A HN 0.404 nan 8.150 nan 0.000 0.443 167 L N -1.882 119.551 121.223 0.350 0.000 2.537 167 L HA 0.127 4.467 4.340 0.001 0.000 0.224 167 L C 2.265 179.273 176.870 0.229 0.000 1.065 167 L CA 0.470 55.519 54.840 0.348 0.000 0.860 167 L CB -0.230 41.993 42.059 0.273 0.000 1.086 167 L HN 0.560 nan 8.230 nan 0.000 0.482 168 F N 1.400 121.437 119.950 0.145 0.000 2.134 168 F HA 0.028 4.556 4.527 0.001 0.000 0.299 168 F C -0.777 174.951 175.800 -0.120 0.000 1.097 168 F CA 0.554 58.569 58.000 0.024 0.000 1.264 168 F CB -2.429 36.593 39.000 0.038 0.000 1.001 168 F HN 0.004 nan 8.300 nan 0.000 0.479 169 P HA -0.118 nan 4.420 nan 0.000 0.217 169 P C 1.782 178.747 177.300 -0.558 0.000 1.150 169 P CA 2.541 65.035 63.100 -1.008 0.000 0.832 169 P CB -0.283 30.268 31.700 -1.915 0.000 0.787 170 A N -0.792 121.807 122.820 -0.369 0.000 1.898 170 A HA -0.152 4.169 4.320 0.001 0.000 0.216 170 A C 2.129 179.620 177.584 -0.154 0.000 1.181 170 A CA 1.366 53.275 52.037 -0.213 0.000 0.620 170 A CB -1.602 17.180 19.000 -0.364 0.000 0.819 170 A HN 0.145 nan 8.150 nan 0.000 0.442 171 L N -0.432 120.753 121.223 -0.063 0.000 2.109 171 L HA 0.065 4.406 4.340 0.001 0.000 0.207 171 L C 2.659 179.526 176.870 -0.005 0.000 1.086 171 L CA 1.884 56.717 54.840 -0.012 0.000 0.760 171 L CB -0.659 41.430 42.059 0.050 0.000 0.910 171 L HN 0.329 nan 8.230 nan 0.000 0.437 172 A N -0.625 122.206 122.820 0.019 0.000 1.972 172 A HA -0.032 4.288 4.320 0.001 0.000 0.219 172 A C 2.234 179.806 177.584 -0.021 0.000 1.169 172 A CA 1.439 53.492 52.037 0.027 0.000 0.635 172 A CB -0.893 18.167 19.000 0.100 0.000 0.810 172 A HN 0.489 nan 8.150 nan 0.000 0.446 173 A N -1.439 121.344 122.820 -0.063 0.000 2.251 173 A HA 0.312 4.632 4.320 0.001 0.000 0.209 173 A C 0.720 178.268 177.584 -0.060 0.000 1.187 173 A CA 0.947 52.941 52.037 -0.071 0.000 0.823 173 A CB -0.385 18.551 19.000 -0.107 0.000 0.846 173 A HN 0.511 nan 8.150 nan 0.000 0.486 174 D N -1.642 118.726 120.400 -0.052 0.000 2.699 174 D HA -0.150 4.490 4.640 0.001 0.000 0.239 174 D C 0.290 176.555 176.300 -0.058 0.000 1.136 174 D CA 0.829 54.803 54.000 -0.043 0.000 0.668 174 D CB -1.500 39.284 40.800 -0.028 0.000 1.060 174 D HN 0.465 nan 8.370 nan 0.000 0.429 175 L N -0.389 120.778 121.223 -0.093 0.000 2.693 175 L HA 0.308 4.649 4.340 0.001 0.000 0.235 175 L C 1.136 177.919 176.870 -0.146 0.000 1.127 175 L CA -0.072 54.697 54.840 -0.118 0.000 0.914 175 L CB -0.055 41.912 42.059 -0.152 0.000 1.193 175 L HN 0.284 nan 8.230 nan 0.000 0.502 176 I N -5.244 115.252 120.570 -0.124 0.000 3.074 176 I HA 0.492 4.662 4.170 0.001 0.000 0.310 176 I C -0.560 175.545 176.117 -0.021 0.000 1.153 176 I CA -1.042 60.207 61.300 -0.084 0.000 0.993 176 I CB 1.776 39.704 38.000 -0.120 0.000 1.237 176 I HN -0.267 nan 8.210 nan 0.000 0.443 177 E N 3.323 123.531 120.200 0.013 0.000 2.390 177 E HA 0.203 4.553 4.350 0.001 0.000 0.261 177 E C -1.955 174.666 176.600 0.036 0.000 1.076 177 E CA -1.794 54.621 56.400 0.024 0.000 0.905 177 E CB 0.585 30.304 29.700 0.033 0.000 0.984 177 E HN 0.484 nan 8.360 nan 0.000 0.427 178 P HA 0.087 nan 4.420 nan 0.000 0.253 178 P C -0.391 176.937 177.300 0.048 0.000 1.260 178 P CA 0.207 63.331 63.100 0.039 0.000 0.800 178 P CB 0.356 32.074 31.700 0.029 0.000 1.162 179 A N 1.057 123.907 122.820 0.050 0.000 2.260 179 A HA 0.509 4.830 4.320 0.001 0.000 0.312 179 A C 0.254 177.880 177.584 0.070 0.000 1.321 179 A CA -0.504 51.566 52.037 0.055 0.000 0.928 179 A CB 0.305 19.333 19.000 0.046 0.000 1.158 179 A HN 0.092 nan 8.150 nan 0.000 0.542 180 V N 0.642 120.603 119.914 0.078 0.000 2.815 180 V HA 0.902 5.023 4.120 0.001 0.000 0.314 180 V C -0.171 175.977 176.094 0.090 0.000 1.064 180 V CA -0.411 61.947 62.300 0.097 0.000 0.952 180 V CB 1.725 33.617 31.823 0.114 0.000 1.020 180 V HN 0.610 nan 8.190 nan 0.000 0.439 181 T N 2.981 117.589 114.554 0.091 0.000 2.824 181 T HA 0.718 5.069 4.350 0.001 0.000 0.282 181 T C -0.752 174.006 174.700 0.096 0.000 0.993 181 T CA -0.380 61.768 62.100 0.080 0.000 0.967 181 T CB 1.554 70.454 68.868 0.053 0.000 0.960 181 T HN 0.793 nan 8.240 nan 0.000 0.441 182 V N 3.650 123.638 119.914 0.124 0.000 2.525 182 V HA 0.496 4.616 4.120 0.001 0.000 0.299 182 V C -0.641 175.523 176.094 0.116 0.000 1.034 182 V CA -0.766 61.633 62.300 0.164 0.000 0.863 182 V CB 1.958 33.943 31.823 0.270 0.000 0.999 182 V HN 0.714 nan 8.190 nan 0.000 0.423 183 V N 4.057 124.005 119.914 0.057 0.000 2.378 183 V HA 0.831 4.951 4.120 0.001 0.000 0.288 183 V C 0.223 176.338 176.094 0.035 0.000 1.016 183 V CA -0.420 61.865 62.300 -0.025 0.000 0.840 183 V CB 1.635 33.433 31.823 -0.041 0.000 0.994 183 V HN 0.974 nan 8.190 nan 0.000 0.431 184 A N 4.994 127.834 122.820 0.034 0.000 2.319 184 A HA 0.844 5.164 4.320 0.001 0.000 0.310 184 A C -0.379 177.322 177.584 0.194 0.000 1.152 184 A CA -0.608 51.545 52.037 0.194 0.000 0.783 184 A CB 1.574 20.847 19.000 0.454 0.000 1.184 184 A HN 1.186 nan 8.150 nan 0.000 0.474 185 V N 0.789 120.808 119.914 0.175 0.000 2.686 185 V HA 0.864 4.984 4.120 0.001 0.000 0.295 185 V C 0.210 176.437 176.094 0.222 0.000 1.057 185 V CA -0.116 62.286 62.300 0.169 0.000 1.012 185 V CB 1.303 33.184 31.823 0.097 0.000 1.006 185 V HN 1.082 nan 8.190 nan 0.000 0.477 186 S N 2.389 118.225 115.700 0.226 0.000 2.540 186 S HA 0.748 5.218 4.470 0.001 0.000 0.275 186 S C 0.118 174.779 174.600 0.103 0.000 1.123 186 S CA 0.026 58.321 58.200 0.159 0.000 0.907 186 S CB 1.354 64.681 63.200 0.211 0.000 1.081 186 S HN 1.710 nan 8.310 nan 0.000 0.476 187 G N 1.355 110.176 108.800 0.035 0.000 2.636 187 G HA2 0.320 4.281 3.960 0.001 0.000 0.246 187 G HA3 0.320 4.281 3.960 0.001 0.000 0.246 187 G C 1.184 176.091 174.900 0.012 0.000 1.216 187 G CA 0.232 45.336 45.100 0.006 0.000 0.854 187 G HN 1.059 nan 8.290 nan 0.000 0.572 188 T N -2.421 112.129 114.554 -0.008 0.000 3.055 188 T HA -0.100 4.250 4.350 0.001 0.000 0.265 188 T C 2.376 177.083 174.700 0.011 0.000 1.111 188 T CA 1.283 63.385 62.100 0.004 0.000 1.118 188 T CB -0.243 68.622 68.868 -0.004 0.000 0.909 188 T HN 0.639 nan 8.240 nan 0.000 0.501 189 S N 1.218 116.879 115.700 -0.065 0.000 2.447 189 S HA 0.088 4.558 4.470 0.001 0.000 0.233 189 S C 2.303 176.962 174.600 0.099 0.000 1.006 189 S CA 0.688 58.819 58.200 -0.114 0.000 0.957 189 S CB -1.188 61.763 63.200 -0.415 0.000 0.773 189 S HN 0.619 nan 8.310 nan 0.000 0.507 190 G N 1.051 109.902 108.800 0.085 0.000 2.470 190 G HA2 0.159 4.120 3.960 0.001 0.000 0.220 190 G HA3 0.159 4.120 3.960 0.001 0.000 0.220 190 G C 1.376 176.460 174.900 0.308 0.000 1.121 190 G CA 0.471 45.670 45.100 0.164 0.000 0.766 190 G HN 0.773 nan 8.290 nan 0.000 0.553 191 A N -0.440 122.495 122.820 0.192 0.000 2.208 191 A HA 0.538 4.859 4.320 0.001 0.000 0.209 191 A C 1.531 179.071 177.584 -0.074 0.000 1.161 191 A CA 1.300 53.368 52.037 0.052 0.000 0.782 191 A CB -0.461 18.520 19.000 -0.031 0.000 0.816 191 A HN 1.725 nan 8.150 nan 0.000 0.477 192 G N -1.123 107.804 108.800 0.211 0.000 2.728 192 G HA2 -0.181 3.780 3.960 0.001 0.000 0.294 192 G HA3 -0.181 3.780 3.960 0.001 0.000 0.294 192 G C 0.206 175.165 174.900 0.100 0.000 1.342 192 G CA -0.000 45.227 45.100 0.211 0.000 0.866 192 G HN 0.462 nan 8.290 nan 0.000 0.534 193 R N 0.046 120.477 120.500 -0.115 0.000 2.432 193 R HA 0.537 4.877 4.340 0.001 0.000 0.260 193 R C 1.298 177.512 176.300 -0.143 0.000 0.935 193 R CA 0.732 56.653 56.100 -0.298 0.000 1.080 193 R CB -0.193 29.697 30.300 -0.683 0.000 1.155 193 R HN 1.140 nan 8.270 nan 0.000 0.531 194 A N 1.003 123.769 122.820 -0.089 0.000 2.404 194 A HA 0.505 4.826 4.320 0.001 0.000 0.273 194 A C 0.046 177.602 177.584 -0.048 0.000 1.144 194 A CA -0.228 51.771 52.037 -0.064 0.000 0.806 194 A CB 0.444 19.409 19.000 -0.058 0.000 1.080 194 A HN 0.372 nan 8.150 nan 0.000 0.509 195 A N 3.560 126.359 122.820 -0.036 0.000 2.444 195 A HA 0.537 4.858 4.320 0.001 0.000 0.273 195 A C 0.801 178.370 177.584 -0.025 0.000 1.136 195 A CA 0.621 52.644 52.037 -0.023 0.000 0.799 195 A CB -0.574 18.416 19.000 -0.017 0.000 1.081 195 A HN 1.580 nan 8.150 nan 0.000 0.509 196 T N -1.175 113.363 114.554 -0.027 0.000 2.906 196 T HA 0.506 4.857 4.350 0.001 0.000 0.295 196 T C 1.143 175.829 174.700 -0.024 0.000 1.075 196 T CA 0.155 62.238 62.100 -0.029 0.000 1.005 196 T CB 1.186 70.029 68.868 -0.041 0.000 1.136 196 T HN 1.007 nan 8.240 nan 0.000 0.498 197 T N -1.119 113.421 114.554 -0.022 0.000 2.833 197 T HA -0.129 4.222 4.350 0.001 0.000 0.269 197 T C 1.141 175.827 174.700 -0.023 0.000 1.054 197 T CA 1.529 63.618 62.100 -0.019 0.000 1.135 197 T CB -0.740 68.119 68.868 -0.016 0.000 0.869 197 T HN 0.675 nan 8.240 nan 0.000 0.466 198 D N 1.126 121.506 120.400 -0.033 0.000 2.310 198 D HA 0.052 4.692 4.640 0.001 0.000 0.212 198 D C 1.683 177.955 176.300 -0.047 0.000 0.965 198 D CA 0.701 54.676 54.000 -0.043 0.000 0.879 198 D CB 0.054 40.819 40.800 -0.058 0.000 0.921 198 D HN 0.451 nan 8.370 nan 0.000 0.510 199 L N 0.561 121.761 121.223 -0.039 0.000 2.640 199 L HA 0.189 4.530 4.340 0.001 0.000 0.230 199 L C 0.728 177.593 176.870 -0.008 0.000 1.123 199 L CA -0.167 54.655 54.840 -0.029 0.000 0.900 199 L CB 0.370 42.413 42.059 -0.026 0.000 1.146 199 L HN -0.151 nan 8.230 nan 0.000 0.484 200 L N 0.022 121.239 121.223 -0.009 0.000 2.485 200 L HA 0.053 4.393 4.340 0.001 0.000 0.275 200 L C 1.800 178.670 176.870 -0.001 0.000 1.207 200 L CA 0.122 54.961 54.840 -0.002 0.000 0.855 200 L CB 0.751 42.808 42.059 -0.005 0.000 1.114 200 L HN 0.149 nan 8.230 nan 0.000 0.485 201 G N 1.966 110.768 108.800 0.004 0.000 2.476 201 G HA2 -0.323 3.638 3.960 0.001 0.000 0.218 201 G HA3 -0.323 3.638 3.960 0.001 0.000 0.218 201 G C 1.553 176.453 174.900 -0.001 0.000 1.164 201 G CA 0.921 46.023 45.100 0.003 0.000 0.768 201 G HN 0.844 nan 8.290 nan 0.000 0.560 202 A N 0.295 123.115 122.820 -0.001 0.000 1.972 202 A HA -0.020 4.301 4.320 0.001 0.000 0.219 202 A C 2.269 179.851 177.584 -0.004 0.000 1.169 202 A CA 1.985 54.021 52.037 -0.002 0.000 0.635 202 A CB -0.232 18.767 19.000 -0.002 0.000 0.810 202 A HN 0.330 nan 8.150 nan 0.000 0.446 203 E N -0.376 119.820 120.200 -0.006 0.000 2.072 203 E HA -0.063 4.287 4.350 0.001 0.000 0.190 203 E C 2.210 178.806 176.600 -0.007 0.000 0.982 203 E CA 1.245 57.640 56.400 -0.008 0.000 0.803 203 E CB -0.478 29.215 29.700 -0.012 0.000 0.755 203 E HN 0.398 nan 8.360 nan 0.000 0.453 204 V N 1.561 121.470 119.914 -0.008 0.000 2.407 204 V HA -0.069 4.051 4.120 0.001 0.000 0.245 204 V C 1.521 177.613 176.094 -0.002 0.000 1.041 204 V CA 0.434 62.730 62.300 -0.006 0.000 1.040 204 V CB -0.149 31.669 31.823 -0.008 0.000 0.671 204 V HN 0.131 nan 8.190 nan 0.000 0.455 205 I N 1.351 121.920 120.570 -0.002 0.000 2.752 205 I HA 0.227 4.397 4.170 0.001 0.000 0.289 205 I C 1.457 177.574 176.117 -0.000 0.000 1.197 205 I CA 1.303 62.602 61.300 -0.002 0.000 1.432 205 I CB 0.073 38.072 38.000 -0.002 0.000 1.359 205 I HN 0.457 nan 8.210 nan 0.000 0.571 206 G N 3.857 112.657 108.800 0.001 0.000 2.160 206 G HA2 -0.257 3.703 3.960 0.001 0.000 0.251 206 G HA3 -0.257 3.703 3.960 0.001 0.000 0.251 206 G C 0.130 175.032 174.900 0.003 0.000 1.008 206 G CA 0.400 45.501 45.100 0.002 0.000 0.724 206 G HN 0.726 nan 8.290 nan 0.000 0.514 207 S N -1.192 114.512 115.700 0.005 0.000 2.546 207 S HA 0.903 5.374 4.470 0.001 0.000 0.274 207 S C -0.283 174.326 174.600 0.014 0.000 1.121 207 S CA 0.612 58.817 58.200 0.008 0.000 0.887 207 S CB 1.783 64.986 63.200 0.005 0.000 1.094 207 S HN 1.885 nan 8.310 nan 0.000 0.474 208 A N 3.109 125.941 122.820 0.018 0.000 2.414 208 A HA 0.950 5.270 4.320 0.001 0.000 0.306 208 A C -0.814 176.791 177.584 0.035 0.000 1.054 208 A CA -0.916 51.140 52.037 0.030 0.000 0.724 208 A CB 1.238 20.254 19.000 0.027 0.000 1.267 208 A HN 0.967 nan 8.150 nan 0.000 0.418 209 R N 1.206 121.741 120.500 0.059 0.000 2.535 209 R HA 0.723 5.064 4.340 0.001 0.000 0.274 209 R C -0.540 175.833 176.300 0.123 0.000 1.090 209 R CA -0.339 55.802 56.100 0.068 0.000 0.930 209 R CB 1.418 31.752 30.300 0.057 0.000 1.223 209 R HN 1.106 nan 8.270 nan 0.000 0.441 210 A N 2.901 125.762 122.820 0.068 0.000 2.351 210 A HA 0.544 4.865 4.320 0.001 0.000 0.257 210 A C -0.872 176.783 177.584 0.119 0.000 1.087 210 A CA -0.296 51.756 52.037 0.026 0.000 0.798 210 A CB 0.116 19.071 19.000 -0.075 0.000 1.033 210 A HN 0.787 nan 8.150 nan 0.000 0.488 211 Y N -1.480 118.773 120.300 -0.079 0.000 2.597 211 Y HA 0.574 5.124 4.550 0.000 0.000 0.340 211 Y C -0.080 175.790 175.900 -0.050 0.000 1.097 211 Y CA -1.594 56.479 58.100 -0.045 0.000 1.037 211 Y CB 0.803 39.259 38.460 -0.006 0.000 1.305 211 Y HN 0.620 nan 8.280 nan 0.000 0.463 212 N N 1.054 119.788 118.700 0.058 0.000 2.705 212 N HA -0.222 4.519 4.740 0.001 0.000 0.255 212 N C -0.585 174.855 175.510 -0.116 0.000 1.008 212 N CA 1.294 54.340 53.050 -0.007 0.000 0.742 212 N CB -1.205 37.323 38.487 0.068 0.000 0.906 212 N HN 0.888 nan 8.380 nan 0.000 0.541 213 I N -4.458 116.046 120.570 -0.111 0.000 3.110 213 I HA 0.576 4.746 4.170 0.001 0.000 0.314 213 I C 1.319 177.394 176.117 -0.070 0.000 1.020 213 I CA -0.320 60.894 61.300 -0.144 0.000 1.169 213 I CB 0.940 38.863 38.000 -0.127 0.000 1.437 213 I HN 0.172 nan 8.210 nan 0.000 0.595 214 A N 2.477 125.257 122.820 -0.066 0.000 2.872 214 A HA 0.005 4.325 4.320 0.001 0.000 0.273 214 A C 1.389 178.989 177.584 0.025 0.000 1.442 214 A CA 1.144 53.169 52.037 -0.019 0.000 0.801 214 A CB -2.343 16.645 19.000 -0.020 0.000 1.031 214 A HN 2.705 nan 8.150 nan 0.000 0.582 215 G N -3.648 105.187 108.800 0.059 0.000 2.176 215 G HA2 -0.027 3.933 3.960 0.001 0.000 0.232 215 G HA3 -0.027 3.933 3.960 0.001 0.000 0.232 215 G C 1.549 176.583 174.900 0.223 0.000 0.986 215 G CA 1.228 46.419 45.100 0.152 0.000 0.643 215 G HN 2.197 nan 8.290 nan 0.000 0.522 216 V N -2.345 117.651 119.914 0.137 0.000 3.235 216 V HA 0.298 4.419 4.120 0.001 0.000 0.259 216 V C 1.282 177.475 176.094 0.164 0.000 1.133 216 V CA 1.062 63.438 62.300 0.126 0.000 1.128 216 V CB -0.309 31.525 31.823 0.018 0.000 0.757 216 V HN 0.508 nan 8.190 nan 0.000 0.469 217 H N 1.667 120.787 119.070 0.085 0.000 2.886 217 H HA 0.255 4.812 4.556 0.001 0.000 0.329 217 H C 1.247 176.624 175.328 0.082 0.000 1.044 217 H CA 0.532 56.620 56.048 0.067 0.000 1.456 217 H CB 0.990 30.794 29.762 0.069 0.000 1.464 217 H HN 0.318 nan 8.280 nan 0.000 0.573 218 R N 2.536 122.969 120.500 -0.111 0.000 2.241 218 R HA -0.109 4.231 4.340 0.001 0.000 0.224 218 R C 1.156 177.539 176.300 0.139 0.000 1.101 218 R CA 0.730 56.759 56.100 -0.118 0.000 0.995 218 R CB 0.077 30.140 30.300 -0.395 0.000 0.870 218 R HN 0.629 nan 8.270 nan 0.000 0.463 219 H N -0.603 118.688 119.070 0.368 0.000 2.547 219 H HA 0.051 4.607 4.556 0.001 0.000 0.272 219 H C 1.729 176.961 175.328 -0.160 0.000 0.989 219 H CA 0.839 56.953 56.048 0.110 0.000 1.214 219 H CB -0.136 29.653 29.762 0.045 0.000 1.389 219 H HN 0.083 nan 8.280 nan 0.000 0.577 220 T N 1.989 116.552 114.554 0.016 0.000 2.622 220 T HA -0.108 4.242 4.350 0.001 0.000 0.266 220 T C -0.463 174.130 174.700 -0.178 0.000 1.047 220 T CA 1.776 63.837 62.100 -0.066 0.000 1.159 220 T CB -1.000 67.918 68.868 0.083 0.000 0.863 220 T HN 0.416 nan 8.240 nan 0.000 0.422 221 P HA -0.033 nan 4.420 nan 0.000 0.222 221 P C 1.285 178.491 177.300 -0.156 0.000 1.147 221 P CA 1.079 63.987 63.100 -0.321 0.000 0.790 221 P CB 0.041 31.369 31.700 -0.621 0.000 0.780 222 E N 0.178 120.311 120.200 -0.112 0.000 2.072 222 E HA -0.103 4.247 4.350 0.001 0.000 0.190 222 E C 2.108 178.662 176.600 -0.076 0.000 0.982 222 E CA 0.661 57.029 56.400 -0.053 0.000 0.803 222 E CB -0.420 29.294 29.700 0.024 0.000 0.755 222 E HN 0.136 nan 8.360 nan 0.000 0.453 223 I N 1.111 121.624 120.570 -0.095 0.000 2.163 223 I HA -0.292 3.878 4.170 0.001 0.000 0.243 223 I C 2.614 178.705 176.117 -0.044 0.000 1.085 223 I CA 1.123 62.379 61.300 -0.073 0.000 1.347 223 I CB -0.413 37.511 38.000 -0.126 0.000 1.044 223 I HN 0.176 nan 8.210 nan 0.000 0.408 224 A N 0.163 122.952 122.820 -0.051 0.000 1.883 224 A HA -0.321 4.000 4.320 0.001 0.000 0.217 224 A C 2.340 179.902 177.584 -0.037 0.000 1.186 224 A CA 2.156 54.177 52.037 -0.027 0.000 0.624 224 A CB -0.839 18.148 19.000 -0.022 0.000 0.822 224 A HN 0.553 nan 8.150 nan 0.000 0.444 225 Q N -0.742 119.017 119.800 -0.068 0.000 2.084 225 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 225 Q C 2.053 177.985 176.000 -0.114 0.000 0.978 225 Q CA 1.792 57.540 55.803 -0.092 0.000 0.844 225 Q CB -0.551 28.111 28.738 -0.127 0.000 0.898 225 Q HN 0.571 nan 8.270 nan 0.000 0.426 226 G N 0.813 109.537 108.800 -0.126 0.000 2.408 226 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 226 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 226 G C 1.375 176.252 174.900 -0.038 0.000 1.150 226 G CA 0.635 45.670 45.100 -0.108 0.000 0.776 226 G HN 0.309 nan 8.290 nan 0.000 0.542 227 L N -0.381 120.842 121.223 -0.000 0.000 2.109 227 L HA 0.042 4.382 4.340 0.001 0.000 0.207 227 L C 3.120 179.998 176.870 0.012 0.000 1.086 227 L CA 0.578 55.439 54.840 0.035 0.000 0.760 227 L CB -0.314 41.777 42.059 0.054 0.000 0.910 227 L HN 0.129 nan 8.230 nan 0.000 0.437 228 R N 0.204 120.700 120.500 -0.008 0.000 2.127 228 R HA -0.142 4.198 4.340 0.001 0.000 0.238 228 R C 2.283 178.571 176.300 -0.020 0.000 1.134 228 R CA 1.286 57.380 56.100 -0.010 0.000 0.975 228 R CB -0.434 29.856 30.300 -0.016 0.000 0.865 228 R HN 0.334 nan 8.270 nan 0.000 0.447 229 A N 0.832 123.629 122.820 -0.038 0.000 2.121 229 A HA -0.074 4.246 4.320 0.001 0.000 0.218 229 A C 2.004 179.564 177.584 -0.041 0.000 1.154 229 A CA 1.360 53.367 52.037 -0.049 0.000 0.679 229 A CB -0.113 18.840 19.000 -0.080 0.000 0.795 229 A HN 0.267 nan 8.150 nan 0.000 0.458 230 V N -4.651 115.249 119.914 -0.022 0.000 3.578 230 V HA 0.364 4.484 4.120 0.001 0.000 0.290 230 V C 0.473 176.572 176.094 0.008 0.000 1.376 230 V CA 0.708 63.004 62.300 -0.005 0.000 1.083 230 V CB -0.395 31.446 31.823 0.029 0.000 0.911 230 V HN 0.293 nan 8.190 nan 0.000 0.433 231 T N 0.795 115.352 114.554 0.004 0.000 2.864 231 T HA 0.450 4.801 4.350 0.001 0.000 0.299 231 T C -0.373 174.327 174.700 0.001 0.000 1.166 231 T CA 0.364 62.468 62.100 0.005 0.000 1.007 231 T CB 2.042 70.917 68.868 0.012 0.000 1.219 231 T HN 0.491 nan 8.240 nan 0.000 0.506 232 D N 0.866 121.267 120.400 0.001 0.000 2.363 232 D HA 0.143 4.783 4.640 0.001 0.000 0.214 232 D C 0.471 176.773 176.300 0.004 0.000 1.093 232 D CA -0.149 53.851 54.000 0.001 0.000 0.837 232 D CB 0.188 40.988 40.800 -0.000 0.000 0.948 232 D HN 0.345 nan 8.370 nan 0.000 0.507 233 R N 0.641 121.145 120.500 0.007 0.000 2.643 233 R HA 0.312 4.652 4.340 0.001 0.000 0.272 233 R C -0.723 175.585 176.300 0.013 0.000 0.995 233 R CA -0.888 55.217 56.100 0.009 0.000 1.032 233 R CB 0.796 31.102 30.300 0.011 0.000 1.126 233 R HN -0.062 nan 8.270 nan 0.000 0.505 234 D N 1.588 121.997 120.400 0.014 0.000 2.412 234 D HA 0.043 4.683 4.640 0.001 0.000 0.257 234 D C -0.212 176.102 176.300 0.023 0.000 1.217 234 D CA 0.301 54.312 54.000 0.018 0.000 0.897 234 D CB 0.623 41.434 40.800 0.019 0.000 1.132 234 D HN 0.024 nan 8.370 nan 0.000 0.493 235 V N 2.277 122.206 119.914 0.024 0.000 2.481 235 V HA 0.424 4.544 4.120 0.001 0.000 0.286 235 V C 0.431 176.546 176.094 0.036 0.000 1.042 235 V CA -0.450 61.868 62.300 0.030 0.000 0.928 235 V CB 1.605 33.444 31.823 0.026 0.000 0.986 235 V HN 0.704 nan 8.190 nan 0.000 0.462 236 S N 3.785 119.511 115.700 0.042 0.000 2.548 236 S HA 0.858 5.328 4.470 0.001 0.000 0.286 236 S C -1.179 173.455 174.600 0.057 0.000 1.098 236 S CA -0.731 57.498 58.200 0.049 0.000 0.930 236 S CB 2.046 65.274 63.200 0.047 0.000 1.070 236 S HN 0.404 nan 8.310 nan 0.000 0.480 237 V N 1.991 121.944 119.914 0.064 0.000 2.525 237 V HA 0.619 4.740 4.120 0.001 0.000 0.299 237 V C -0.226 175.927 176.094 0.099 0.000 1.034 237 V CA -0.618 61.729 62.300 0.078 0.000 0.863 237 V CB 1.675 33.535 31.823 0.061 0.000 0.999 237 V HN 1.010 nan 8.190 nan 0.000 0.423 238 S N 5.726 121.485 115.700 0.099 0.000 2.420 238 S HA 0.645 5.115 4.470 0.001 0.000 0.313 238 S C -1.084 173.596 174.600 0.133 0.000 1.079 238 S CA -0.353 57.901 58.200 0.089 0.000 1.104 238 S CB 0.101 63.332 63.200 0.050 0.000 0.969 238 S HN 0.589 nan 8.310 nan 0.000 0.471 239 F N 4.628 124.546 119.950 -0.052 0.000 2.477 239 F HA 0.595 5.122 4.527 0.000 0.000 0.335 239 F C -0.600 175.096 175.800 -0.173 0.000 1.130 239 F CA -0.485 57.448 58.000 -0.112 0.000 0.948 239 F CB 1.780 40.706 39.000 -0.124 0.000 1.154 239 F HN 0.407 nan 8.300 nan 0.000 0.439 240 T N 8.253 122.322 114.554 -0.809 0.000 2.833 240 T HA 0.413 4.763 4.350 0.001 0.000 0.297 240 T C -2.907 171.141 174.700 -1.085 0.000 1.015 240 T CA -1.281 60.313 62.100 -0.843 0.000 0.963 240 T CB 1.530 70.165 68.868 -0.388 0.000 0.955 240 T HN 0.333 nan 8.240 nan 0.000 0.449 241 P HA 0.546 nan 4.420 nan 0.000 0.288 241 P C -1.094 175.891 177.300 -0.524 0.000 1.267 241 P CA -0.650 61.810 63.100 -1.066 0.000 0.815 241 P CB 1.344 32.123 31.700 -1.536 0.000 0.989 242 V N 4.054 123.913 119.914 -0.091 0.000 2.482 242 V HA 0.203 4.324 4.120 0.001 0.000 0.295 242 V C 0.086 176.329 176.094 0.247 0.000 1.026 242 V CA -0.815 61.537 62.300 0.087 0.000 0.856 242 V CB 1.688 33.525 31.823 0.023 0.000 1.001 242 V HN 0.418 nan 8.190 nan 0.000 0.424 243 L N 7.181 128.589 121.223 0.307 0.000 2.331 243 L HA 0.623 4.963 4.340 0.001 0.000 0.278 243 L C -0.194 176.741 176.870 0.108 0.000 1.106 243 L CA 0.508 55.469 54.840 0.201 0.000 0.824 243 L CB 0.676 42.785 42.059 0.083 0.000 1.142 243 L HN 0.687 nan 8.230 nan 0.000 0.443 244 I N 2.301 122.921 120.570 0.084 0.000 3.002 244 I HA 0.595 4.765 4.170 0.001 0.000 0.310 244 I C -2.272 173.861 176.117 0.027 0.000 1.087 244 I CA -2.428 58.901 61.300 0.050 0.000 1.017 244 I CB 2.000 40.029 38.000 0.048 0.000 1.226 244 I HN 0.408 nan 8.210 nan 0.000 0.443 245 P HA 0.296 nan 4.420 nan 0.000 0.226 245 P C -0.713 176.585 177.300 -0.004 0.000 1.783 245 P CA 0.158 63.260 63.100 0.004 0.000 0.980 245 P CB -0.261 31.440 31.700 0.002 0.000 1.967 246 A N 0.619 123.434 122.820 -0.007 0.000 2.454 246 A HA 0.543 4.863 4.320 0.001 0.000 0.302 246 A C 1.258 178.818 177.584 -0.040 0.000 1.079 246 A CA -0.228 51.796 52.037 -0.022 0.000 0.731 246 A CB 1.061 20.050 19.000 -0.018 0.000 1.299 246 A HN 0.151 nan 8.150 nan 0.000 0.413 247 S N 0.816 116.477 115.700 -0.065 0.000 2.395 247 S HA 0.113 4.583 4.470 0.001 0.000 0.225 247 S C 0.861 175.386 174.600 -0.125 0.000 1.027 247 S CA 0.586 58.721 58.200 -0.108 0.000 0.965 247 S CB -0.103 63.015 63.200 -0.137 0.000 0.812 247 S HN 0.713 nan 8.310 nan 0.000 0.482 248 R N -0.071 120.368 120.500 -0.101 0.000 2.867 248 R HA 0.683 5.023 4.340 0.001 0.000 0.268 248 R C -0.631 175.630 176.300 -0.066 0.000 1.014 248 R CA -0.279 55.763 56.100 -0.097 0.000 0.946 248 R CB 1.840 32.073 30.300 -0.111 0.000 1.208 248 R HN 0.464 nan 8.270 nan 0.000 0.477 249 G N 1.096 109.857 108.800 -0.065 0.000 2.697 249 G HA2 0.025 3.986 3.960 0.001 0.000 0.684 249 G HA3 0.025 3.986 3.960 0.001 0.000 0.684 249 G C -1.247 173.634 174.900 -0.032 0.000 1.274 249 G CA -1.037 44.033 45.100 -0.050 0.000 0.806 249 G HN 0.408 nan 8.290 nan 0.000 0.644 250 I N 1.296 121.850 120.570 -0.027 0.000 2.498 250 I HA 0.554 4.725 4.170 0.001 0.000 0.290 250 I C -0.413 175.731 176.117 0.045 0.000 1.032 250 I CA -0.974 60.335 61.300 0.015 0.000 1.073 250 I CB 1.998 39.983 38.000 -0.025 0.000 1.251 250 I HN 0.511 nan 8.210 nan 0.000 0.426 251 L N 6.808 128.078 121.223 0.079 0.000 2.318 251 L HA 0.724 5.065 4.340 0.001 0.000 0.277 251 L C -0.237 176.697 176.870 0.106 0.000 1.008 251 L CA -0.101 54.782 54.840 0.073 0.000 0.846 251 L CB 1.238 43.328 42.059 0.051 0.000 1.220 251 L HN 0.666 nan 8.230 nan 0.000 0.423 252 A N 3.208 126.095 122.820 0.112 0.000 2.260 252 A HA 0.690 5.011 4.320 0.001 0.000 0.308 252 A C -0.134 177.499 177.584 0.081 0.000 1.254 252 A CA -0.350 51.767 52.037 0.134 0.000 0.874 252 A CB 0.361 19.460 19.000 0.165 0.000 1.153 252 A HN 0.631 nan 8.150 nan 0.000 0.527 253 T N 2.565 117.158 114.554 0.066 0.000 2.743 253 T HA 0.424 4.775 4.350 0.001 0.000 0.292 253 T C -0.541 174.178 174.700 0.033 0.000 0.972 253 T CA -0.034 62.079 62.100 0.022 0.000 0.967 253 T CB -0.053 68.819 68.868 0.007 0.000 0.926 253 T HN 0.656 nan 8.240 nan 0.000 0.459 254 C N 3.768 123.074 119.300 0.009 0.000 2.369 254 C HA 0.855 5.315 4.460 0.001 0.000 0.322 254 C C 0.707 175.699 174.990 0.003 0.000 1.258 254 C CA -0.978 58.067 59.018 0.045 0.000 1.487 254 C CB 0.461 28.258 27.740 0.095 0.000 2.165 254 C HN 1.004 nan 8.230 nan 0.000 0.483 255 T N 0.040 114.625 114.554 0.053 0.000 2.906 255 T HA 0.925 5.276 4.350 0.001 0.000 0.295 255 T C -0.767 174.018 174.700 0.142 0.000 1.075 255 T CA -0.459 61.678 62.100 0.061 0.000 1.005 255 T CB 2.040 70.922 68.868 0.023 0.000 1.136 255 T HN 1.435 nan 8.240 nan 0.000 0.498 256 A N 1.697 124.635 122.820 0.196 0.000 2.594 256 A HA 0.744 5.065 4.320 0.001 0.000 0.296 256 A C -0.637 177.043 177.584 0.160 0.000 1.061 256 A CA -1.100 51.040 52.037 0.172 0.000 0.689 256 A CB 1.302 20.417 19.000 0.192 0.000 1.280 256 A HN 0.764 nan 8.150 nan 0.000 0.406 257 R N 0.489 121.050 120.500 0.102 0.000 2.679 257 R HA 0.492 4.832 4.340 0.001 0.000 0.268 257 R C -0.119 176.228 176.300 0.079 0.000 1.044 257 R CA 0.375 56.524 56.100 0.082 0.000 1.105 257 R CB 0.722 31.055 30.300 0.054 0.000 0.989 257 R HN 0.791 nan 8.270 nan 0.000 0.447 258 T N 0.559 115.157 114.554 0.073 0.000 2.900 258 T HA 0.389 4.739 4.350 0.001 0.000 0.303 258 T C 0.309 175.029 174.700 0.033 0.000 1.142 258 T CA -0.680 61.447 62.100 0.045 0.000 1.007 258 T CB 1.190 70.094 68.868 0.060 0.000 1.156 258 T HN 0.601 nan 8.240 nan 0.000 0.490 259 R N 1.281 121.789 120.500 0.014 0.000 2.397 259 R HA 0.319 4.660 4.340 0.001 0.000 0.241 259 R C 0.174 176.479 176.300 0.007 0.000 0.914 259 R CA -0.201 55.906 56.100 0.011 0.000 1.071 259 R CB 0.666 30.969 30.300 0.005 0.000 1.116 259 R HN 0.383 nan 8.270 nan 0.000 0.524 260 S N 2.399 118.100 115.700 0.001 0.000 2.585 260 S HA 0.342 4.812 4.470 0.001 0.000 0.277 260 S C -2.192 172.416 174.600 0.014 0.000 1.241 260 S CA -1.209 56.987 58.200 -0.005 0.000 1.041 260 S CB 1.498 64.677 63.200 -0.034 0.000 0.987 260 S HN 0.037 nan 8.310 nan 0.000 0.512 261 P HA 0.136 nan 4.420 nan 0.000 0.274 261 P C 0.899 178.219 177.300 0.034 0.000 1.231 261 P CA -0.600 62.514 63.100 0.023 0.000 0.790 261 P CB 0.568 32.277 31.700 0.014 0.000 0.951 262 L N 3.146 124.397 121.223 0.046 0.000 2.043 262 L HA -0.255 4.086 4.340 0.001 0.000 0.212 262 L C 2.451 179.349 176.870 0.046 0.000 1.075 262 L CA 2.815 57.690 54.840 0.059 0.000 0.752 262 L CB -1.607 40.479 42.059 0.045 0.000 0.891 262 L HN 0.530 nan 8.230 nan 0.000 0.432 263 S N -1.544 114.173 115.700 0.028 0.000 2.370 263 S HA -0.326 4.145 4.470 0.001 0.000 0.226 263 S C 2.001 176.614 174.600 0.022 0.000 1.033 263 S CA 1.461 59.673 58.200 0.021 0.000 1.011 263 S CB -0.781 62.426 63.200 0.011 0.000 0.852 263 S HN 0.711 nan 8.310 nan 0.000 0.457 264 Q N 0.709 120.519 119.800 0.017 0.000 2.046 264 Q HA 0.022 4.362 4.340 0.001 0.000 0.200 264 Q C 2.238 178.250 176.000 0.020 0.000 0.975 264 Q CA 1.352 57.160 55.803 0.007 0.000 0.836 264 Q CB -0.256 28.479 28.738 -0.006 0.000 0.896 264 Q HN 0.622 nan 8.270 nan 0.000 0.428 265 L N 0.039 121.284 121.223 0.036 0.000 2.017 265 L HA -0.210 4.131 4.340 0.001 0.000 0.208 265 L C 2.667 179.649 176.870 0.188 0.000 1.073 265 L CA 1.385 56.274 54.840 0.082 0.000 0.745 265 L CB -0.386 41.716 42.059 0.071 0.000 0.894 265 L HN 0.160 nan 8.230 nan 0.000 0.432 266 R N -0.222 120.352 120.500 0.123 0.000 2.096 266 R HA -0.226 4.114 4.340 0.001 0.000 0.240 266 R C 2.374 178.744 176.300 0.117 0.000 1.139 266 R CA 1.583 57.750 56.100 0.111 0.000 0.952 266 R CB -0.705 29.626 30.300 0.051 0.000 0.854 266 R HN 0.411 nan 8.270 nan 0.000 0.436 267 A N 1.167 124.025 122.820 0.063 0.000 1.940 267 A HA -0.164 4.157 4.320 0.001 0.000 0.219 267 A C 2.381 179.971 177.584 0.010 0.000 1.176 267 A CA 1.830 53.882 52.037 0.025 0.000 0.631 267 A CB -0.627 18.373 19.000 -0.000 0.000 0.814 267 A HN 0.445 nan 8.150 nan 0.000 0.446 268 A N -1.591 121.238 122.820 0.015 0.000 1.933 268 A HA -0.061 4.260 4.320 0.001 0.000 0.218 268 A C 2.079 179.543 177.584 -0.199 0.000 1.175 268 A CA 1.575 53.558 52.037 -0.090 0.000 0.628 268 A CB -0.723 18.207 19.000 -0.117 0.000 0.814 268 A HN 0.583 nan 8.150 nan 0.000 0.444 269 Y N 0.197 120.427 120.300 -0.117 0.000 2.220 269 Y HA -0.106 4.444 4.550 0.001 0.000 0.291 269 Y C 2.494 178.357 175.900 -0.062 0.000 1.129 269 Y CA 1.486 59.507 58.100 -0.132 0.000 1.161 269 Y CB -0.290 38.177 38.460 0.011 0.000 0.997 269 Y HN 0.415 nan 8.280 nan 0.000 0.522 270 E N 0.277 120.550 120.200 0.121 0.000 2.058 270 E HA -0.275 4.075 4.350 0.001 0.000 0.194 270 E C 2.131 178.776 176.600 0.076 0.000 0.997 270 E CA 1.447 57.902 56.400 0.092 0.000 0.801 270 E CB -0.181 29.543 29.700 0.040 0.000 0.746 270 E HN 0.366 nan 8.360 nan 0.000 0.450 271 K N 0.756 121.151 120.400 -0.009 0.000 2.032 271 K HA -0.160 4.160 4.320 0.001 0.000 0.209 271 K C 2.155 178.804 176.600 0.081 0.000 1.048 271 K CA 1.260 57.546 56.287 -0.002 0.000 0.927 271 K CB -0.115 32.349 32.500 -0.061 0.000 0.712 271 K HN 0.079 nan 8.250 nan 0.000 0.441 272 A N -0.098 122.633 122.820 -0.149 0.000 1.930 272 A HA -0.133 4.188 4.320 0.001 0.000 0.217 272 A C 1.283 178.793 177.584 -0.122 0.000 1.175 272 A CA 1.253 53.106 52.037 -0.307 0.000 0.627 272 A CB -0.403 18.053 19.000 -0.907 0.000 0.815 272 A HN 0.453 nan 8.150 nan 0.000 0.443 273 Y N -0.830 119.520 120.300 0.084 0.000 2.481 273 Y HA 0.082 4.632 4.550 0.000 0.000 0.247 273 Y C 2.013 177.945 175.900 0.054 0.000 1.151 273 Y CA -0.390 57.752 58.100 0.070 0.000 1.238 273 Y CB -0.520 37.984 38.460 0.074 0.000 1.179 273 Y HN 0.698 nan 8.280 nan 0.000 0.524 274 H N -0.949 118.208 119.070 0.145 0.000 2.421 274 H HA 0.066 4.622 4.556 0.000 0.000 0.298 274 H C 1.215 176.589 175.328 0.077 0.000 1.087 274 H CA 1.559 57.660 56.048 0.088 0.000 1.330 274 H CB -0.084 29.706 29.762 0.047 0.000 1.388 274 H HN 0.180 nan 8.280 nan 0.000 0.526 275 A N 1.050 123.475 122.820 -0.658 0.000 2.500 275 A HA 0.143 4.464 4.320 0.001 0.000 0.267 275 A C 0.127 177.621 177.584 -0.149 0.000 1.290 275 A CA -0.432 51.356 52.037 -0.414 0.000 0.928 275 A CB 0.286 18.975 19.000 -0.518 0.000 1.066 275 A HN 0.195 nan 8.150 nan 0.000 0.516 276 E N 1.236 121.416 120.200 -0.032 0.000 2.081 276 E HA 0.188 4.538 4.350 0.001 0.000 0.281 276 E C -1.803 174.780 176.600 -0.028 0.000 0.986 276 E CA -1.987 54.438 56.400 0.042 0.000 0.796 276 E CB 1.372 31.195 29.700 0.204 0.000 1.085 276 E HN 0.252 nan 8.360 nan 0.000 0.398 277 P HA -0.090 nan 4.420 nan 0.000 0.220 277 P C 0.841 177.913 177.300 -0.379 0.000 1.148 277 P CA 0.980 63.881 63.100 -0.332 0.000 0.803 277 P CB 0.136 31.500 31.700 -0.559 0.000 0.782 278 F N -0.464 119.515 119.950 0.047 0.000 2.754 278 F HA 0.139 4.667 4.527 0.000 0.000 0.297 278 F C 1.313 177.140 175.800 0.045 0.000 1.122 278 F CA 0.075 58.102 58.000 0.044 0.000 1.400 278 F CB -0.178 38.841 39.000 0.031 0.000 1.117 278 F HN -0.216 nan 8.300 nan 0.000 0.587 279 I N 0.381 121.026 120.570 0.124 0.000 2.330 279 I HA 0.116 4.286 4.170 0.001 0.000 0.289 279 I C -0.982 175.169 176.117 0.057 0.000 1.001 279 I CA -1.187 60.098 61.300 -0.026 0.000 1.193 279 I CB 0.089 37.814 38.000 -0.459 0.000 1.345 279 I HN -0.023 nan 8.210 nan 0.000 0.461 280 Y N 7.108 127.394 120.300 -0.025 0.000 2.334 280 Y HA 0.512 5.062 4.550 0.000 0.000 0.336 280 Y C -0.666 175.197 175.900 -0.062 0.000 0.960 280 Y CA -0.675 57.389 58.100 -0.061 0.000 1.164 280 Y CB 1.259 39.611 38.460 -0.180 0.000 1.155 280 Y HN 0.433 nan 8.280 nan 0.000 0.478 281 L N 7.198 128.180 121.223 -0.402 0.000 2.281 281 L HA 0.229 4.569 4.340 0.001 0.000 0.285 281 L C -0.143 176.363 176.870 -0.606 0.000 1.074 281 L CA -0.517 54.139 54.840 -0.307 0.000 0.817 281 L CB 0.483 42.487 42.059 -0.093 0.000 1.168 281 L HN 0.595 nan 8.230 nan 0.000 0.434 282 M N 4.260 123.651 119.600 -0.348 0.000 2.248 282 M HA 0.152 4.633 4.480 0.001 0.000 0.345 282 M C -1.976 174.199 176.300 -0.209 0.000 1.243 282 M CA -1.740 53.408 55.300 -0.253 0.000 1.090 282 M CB -0.705 31.861 32.600 -0.057 0.000 1.683 282 M HN 0.202 nan 8.290 nan 0.000 0.450 283 P HA 0.006 nan 4.420 nan 0.000 0.266 283 P C -0.371 176.901 177.300 -0.047 0.000 1.193 283 P CA 0.052 63.107 63.100 -0.076 0.000 0.770 283 P CB 0.328 32.018 31.700 -0.016 0.000 0.836 284 E N 1.052 121.230 120.200 -0.038 0.000 2.529 284 E HA 0.141 4.491 4.350 0.001 0.000 0.259 284 E C 1.268 177.858 176.600 -0.016 0.000 0.966 284 E CA 1.385 57.769 56.400 -0.027 0.000 0.937 284 E CB -0.370 29.319 29.700 -0.020 0.000 0.923 284 E HN 0.765 nan 8.360 nan 0.000 0.468 285 G N 3.055 111.845 108.800 -0.017 0.000 2.175 285 G HA2 -0.297 3.664 3.960 0.001 0.000 0.244 285 G HA3 -0.297 3.664 3.960 0.001 0.000 0.244 285 G C 0.094 174.993 174.900 -0.002 0.000 0.982 285 G CA 0.029 45.123 45.100 -0.009 0.000 0.641 285 G HN 0.513 nan 8.290 nan 0.000 0.527 286 Q N -0.549 119.250 119.800 -0.001 0.000 2.257 286 Q HA 0.828 5.168 4.340 0.001 0.000 0.262 286 Q C -0.245 175.762 176.000 0.012 0.000 0.997 286 Q CA -0.642 55.170 55.803 0.015 0.000 0.873 286 Q CB 2.079 30.838 28.738 0.035 0.000 1.312 286 Q HN 0.335 nan 8.270 nan 0.000 0.450 287 L N 1.478 122.717 121.223 0.028 0.000 2.371 287 L HA 0.570 4.910 4.340 0.001 0.000 0.262 287 L C -2.373 174.537 176.870 0.068 0.000 1.006 287 L CA -2.316 52.541 54.840 0.028 0.000 0.818 287 L CB 2.022 44.087 42.059 0.010 0.000 1.354 287 L HN 0.395 nan 8.230 nan 0.000 0.415 288 P HA 0.218 nan 4.420 nan 0.000 0.269 288 P C -1.472 175.882 177.300 0.090 0.000 1.215 288 P CA -0.334 62.849 63.100 0.138 0.000 0.780 288 P CB 0.452 32.230 31.700 0.130 0.000 0.898 289 R N -0.948 119.606 120.500 0.090 0.000 2.651 289 R HA 0.430 4.770 4.340 0.001 0.000 0.278 289 R C 0.582 176.880 176.300 -0.003 0.000 1.010 289 R CA -0.722 55.401 56.100 0.038 0.000 0.896 289 R CB 0.579 30.900 30.300 0.035 0.000 1.211 289 R HN 0.419 nan 8.270 nan 0.000 0.456 290 T N -0.822 113.724 114.554 -0.014 0.000 2.833 290 T HA -0.084 4.266 4.350 0.001 0.000 0.269 290 T C 1.984 176.646 174.700 -0.063 0.000 1.054 290 T CA 1.255 63.328 62.100 -0.045 0.000 1.135 290 T CB -0.440 68.411 68.868 -0.029 0.000 0.869 290 T HN 0.771 nan 8.240 nan 0.000 0.466 291 G N 1.332 110.108 108.800 -0.039 0.000 2.475 291 G HA2 -0.002 3.959 3.960 0.001 0.000 0.220 291 G HA3 -0.002 3.959 3.960 0.001 0.000 0.220 291 G C 1.778 176.645 174.900 -0.054 0.000 1.125 291 G CA 0.709 45.785 45.100 -0.040 0.000 0.755 291 G HN 0.770 nan 8.290 nan 0.000 0.565 292 A N 0.082 122.864 122.820 -0.063 0.000 2.119 292 A HA 0.269 4.590 4.320 0.001 0.000 0.216 292 A C 2.322 179.795 177.584 -0.184 0.000 1.152 292 A CA 1.759 53.754 52.037 -0.070 0.000 0.708 292 A CB -0.151 18.865 19.000 0.027 0.000 0.805 292 A HN 0.911 nan 8.150 nan 0.000 0.460 293 V N -3.602 116.167 119.914 -0.242 0.000 3.605 293 V HA 0.322 4.443 4.120 0.001 0.000 0.284 293 V C 0.401 176.406 176.094 -0.147 0.000 1.386 293 V CA -0.769 61.368 62.300 -0.271 0.000 1.053 293 V CB -0.608 30.998 31.823 -0.363 0.000 0.857 293 V HN 0.186 nan 8.190 nan 0.000 0.436 294 I N 3.164 123.666 120.570 -0.112 0.000 2.752 294 I HA 0.343 4.513 4.170 0.001 0.000 0.289 294 I C 1.716 177.788 176.117 -0.076 0.000 1.197 294 I CA 1.793 63.040 61.300 -0.089 0.000 1.432 294 I CB -0.421 37.533 38.000 -0.076 0.000 1.359 294 I HN 0.581 nan 8.210 nan 0.000 0.571 295 G N 4.578 113.334 108.800 -0.075 0.000 2.184 295 G HA2 -0.246 3.714 3.960 0.001 0.000 0.264 295 G HA3 -0.246 3.714 3.960 0.001 0.000 0.264 295 G C 0.327 175.197 174.900 -0.050 0.000 0.975 295 G CA 0.557 45.621 45.100 -0.061 0.000 0.642 295 G HN 0.965 nan 8.290 nan 0.000 0.536 296 S N -1.323 114.343 115.700 -0.056 0.000 2.689 296 S HA 0.655 5.126 4.470 0.001 0.000 0.306 296 S C 0.347 174.914 174.600 -0.054 0.000 1.104 296 S CA 0.053 58.233 58.200 -0.033 0.000 0.973 296 S CB 1.912 65.099 63.200 -0.020 0.000 1.121 296 S HN 0.246 nan 8.310 nan 0.000 0.523 297 N N 0.311 118.987 118.700 -0.040 0.000 2.313 297 N HA 0.344 5.084 4.740 0.001 0.000 0.207 297 N C 0.069 175.544 175.510 -0.058 0.000 1.141 297 N CA -0.006 52.949 53.050 -0.158 0.000 0.830 297 N CB -0.039 38.188 38.487 -0.433 0.000 1.008 297 N HN 0.801 nan 8.380 nan 0.000 0.481 298 A N -0.124 122.727 122.820 0.052 0.000 2.322 298 A HA 0.743 5.063 4.320 0.001 0.000 0.269 298 A C -0.167 177.451 177.584 0.055 0.000 1.094 298 A CA -0.428 51.691 52.037 0.136 0.000 0.807 298 A CB 0.577 19.664 19.000 0.145 0.000 1.047 298 A HN 0.298 nan 8.150 nan 0.000 0.487 299 A N 1.290 124.193 122.820 0.138 0.000 2.343 299 A HA 0.636 4.957 4.320 0.001 0.000 0.316 299 A C -0.564 177.193 177.584 0.287 0.000 1.104 299 A CA -0.476 51.626 52.037 0.108 0.000 0.768 299 A CB 0.457 19.488 19.000 0.052 0.000 1.213 299 A HN 0.946 nan 8.150 nan 0.000 0.456 300 H N 1.856 120.971 119.070 0.075 0.000 2.476 300 H HA 0.570 5.127 4.556 0.001 0.000 0.328 300 H C -0.851 174.520 175.328 0.072 0.000 1.073 300 H CA -0.444 55.682 56.048 0.130 0.000 1.229 300 H CB 1.493 31.344 29.762 0.149 0.000 1.432 300 H HN 0.513 nan 8.280 nan 0.000 0.477 301 I N 2.246 122.906 120.570 0.150 0.000 2.545 301 I HA 0.542 4.713 4.170 0.001 0.000 0.292 301 I C -0.552 175.568 176.117 0.006 0.000 1.040 301 I CA -0.730 60.614 61.300 0.074 0.000 1.068 301 I CB 2.014 40.071 38.000 0.096 0.000 1.251 301 I HN 0.574 nan 8.210 nan 0.000 0.424 302 A N 5.361 128.156 122.820 -0.042 0.000 2.498 302 A HA 0.909 5.229 4.320 0.001 0.000 0.298 302 A C -0.989 176.474 177.584 -0.202 0.000 1.075 302 A CA -0.595 51.381 52.037 -0.101 0.000 0.714 302 A CB 2.119 21.078 19.000 -0.068 0.000 1.299 302 A HN 0.600 nan 8.150 nan 0.000 0.407 303 V N -2.028 117.743 119.914 -0.238 0.000 2.962 303 V HA 1.044 5.164 4.120 0.001 0.000 0.313 303 V C -0.197 175.768 176.094 -0.215 0.000 1.099 303 V CA -0.196 61.900 62.300 -0.340 0.000 0.971 303 V CB 1.123 32.719 31.823 -0.379 0.000 1.028 303 V HN 2.419 nan 8.190 nan 0.000 0.430 304 A N 2.142 124.803 122.820 -0.265 0.000 2.610 304 A HA 0.903 5.223 4.320 0.001 0.000 0.291 304 A C -1.439 176.101 177.584 -0.073 0.000 1.086 304 A CA -0.570 51.392 52.037 -0.125 0.000 0.677 304 A CB 1.950 20.877 19.000 -0.122 0.000 1.278 304 A HN 1.606 nan 8.150 nan 0.000 0.414 305 V N 1.576 121.493 119.914 0.006 0.000 2.487 305 V HA 0.394 4.514 4.120 0.001 0.000 0.298 305 V C -0.988 175.117 176.094 0.017 0.000 1.028 305 V CA -0.507 61.824 62.300 0.053 0.000 0.860 305 V CB 1.821 33.702 31.823 0.096 0.000 0.991 305 V HN 0.879 nan 8.190 nan 0.000 0.427 306 D N 3.590 123.999 120.400 0.015 0.000 2.441 306 D HA 0.189 4.829 4.640 0.001 0.000 0.221 306 D C 1.060 177.373 176.300 0.021 0.000 1.156 306 D CA 0.010 54.015 54.000 0.007 0.000 0.896 306 D CB 1.140 41.940 40.800 -0.001 0.000 1.028 306 D HN 0.650 nan 8.370 nan 0.000 0.509 307 E N 1.856 122.067 120.200 0.018 0.000 2.077 307 E HA -0.170 4.180 4.350 0.001 0.000 0.193 307 E C 0.861 177.471 176.600 0.018 0.000 0.989 307 E CA 0.935 57.347 56.400 0.021 0.000 0.800 307 E CB 0.312 30.022 29.700 0.016 0.000 0.746 307 E HN 0.467 nan 8.360 nan 0.000 0.452 308 D N 0.289 120.697 120.400 0.012 0.000 2.144 308 D HA -0.124 4.517 4.640 0.001 0.000 0.199 308 D C 1.523 177.831 176.300 0.013 0.000 0.984 308 D CA 1.317 55.324 54.000 0.011 0.000 0.834 308 D CB -0.112 40.692 40.800 0.007 0.000 0.955 308 D HN 0.169 nan 8.370 nan 0.000 0.465 309 A N -0.107 122.722 122.820 0.015 0.000 2.275 309 A HA 0.028 4.349 4.320 0.001 0.000 0.212 309 A C 0.571 178.171 177.584 0.027 0.000 1.201 309 A CA 0.053 52.101 52.037 0.018 0.000 0.843 309 A CB -0.277 18.732 19.000 0.014 0.000 0.873 309 A HN 0.181 nan 8.150 nan 0.000 0.492 310 Q N -0.033 119.785 119.800 0.031 0.000 2.435 310 Q HA -0.150 4.190 4.340 0.001 0.000 0.312 310 Q C -0.757 175.278 176.000 0.059 0.000 1.333 310 Q CA 1.037 56.864 55.803 0.040 0.000 0.883 310 Q CB -2.121 26.636 28.738 0.033 0.000 1.170 310 Q HN 0.508 nan 8.270 nan 0.000 0.443 311 T N 0.410 115.004 114.554 0.067 0.000 2.848 311 T HA 0.518 4.868 4.350 0.001 0.000 0.285 311 T C -0.824 173.954 174.700 0.130 0.000 0.995 311 T CA -0.626 61.528 62.100 0.090 0.000 0.970 311 T CB 0.789 69.688 68.868 0.051 0.000 0.976 311 T HN 0.271 nan 8.240 nan 0.000 0.441 312 F N 4.267 124.222 119.950 0.008 0.000 2.412 312 F HA 0.617 5.145 4.527 0.001 0.000 0.348 312 F C -0.682 175.116 175.800 -0.003 0.000 1.102 312 F CA -0.655 57.345 58.000 0.000 0.000 1.196 312 F CB 0.602 39.611 39.000 0.015 0.000 1.144 312 F HN 0.250 nan 8.300 nan 0.000 0.541 313 V N 5.739 125.208 119.914 -0.743 0.000 2.487 313 V HA 0.772 4.892 4.120 0.001 0.000 0.298 313 V C -0.426 175.082 176.094 -0.976 0.000 1.028 313 V CA -0.696 61.224 62.300 -0.633 0.000 0.860 313 V CB 1.088 32.728 31.823 -0.306 0.000 0.991 313 V HN 1.046 nan 8.190 nan 0.000 0.427 314 A N 6.255 128.651 122.820 -0.708 0.000 2.343 314 A HA 0.900 5.220 4.320 0.001 0.000 0.316 314 A C -0.977 176.495 177.584 -0.187 0.000 1.104 314 A CA -0.511 51.243 52.037 -0.471 0.000 0.768 314 A CB 0.991 19.831 19.000 -0.268 0.000 1.213 314 A HN 0.595 nan 8.150 nan 0.000 0.456 315 I N 1.641 122.133 120.570 -0.131 0.000 2.404 315 I HA 0.663 4.833 4.170 0.001 0.000 0.293 315 I C 0.368 176.493 176.117 0.014 0.000 0.992 315 I CA -0.451 60.825 61.300 -0.040 0.000 1.149 315 I CB 1.133 39.112 38.000 -0.036 0.000 1.315 315 I HN 0.741 nan 8.210 nan 0.000 0.446 316 A N 4.942 127.793 122.820 0.052 0.000 2.374 316 A HA 0.906 5.227 4.320 0.001 0.000 0.305 316 A C -0.663 176.962 177.584 0.069 0.000 1.053 316 A CA -0.571 51.513 52.037 0.077 0.000 0.726 316 A CB 1.653 20.712 19.000 0.099 0.000 1.229 316 A HN 0.823 nan 8.150 nan 0.000 0.431 317 A N 2.377 125.236 122.820 0.066 0.000 2.331 317 A HA 0.834 5.154 4.320 0.001 0.000 0.320 317 A C -0.289 177.285 177.584 -0.016 0.000 1.138 317 A CA -0.464 51.586 52.037 0.022 0.000 0.790 317 A CB 0.348 19.351 19.000 0.006 0.000 1.206 317 A HN 1.693 nan 8.150 nan 0.000 0.470 318 I N -1.307 119.244 120.570 -0.031 0.000 3.074 318 I HA 0.571 4.741 4.170 0.001 0.000 0.310 318 I C -1.109 174.963 176.117 -0.076 0.000 1.153 318 I CA -0.970 60.295 61.300 -0.059 0.000 0.993 318 I CB 2.160 40.137 38.000 -0.039 0.000 1.237 318 I HN 0.441 nan 8.210 nan 0.000 0.443 319 D N 3.167 123.514 120.400 -0.090 0.000 2.325 319 D HA 0.076 4.717 4.640 0.001 0.000 0.251 319 D C 1.038 177.286 176.300 -0.088 0.000 1.196 319 D CA -0.122 53.824 54.000 -0.090 0.000 0.866 319 D CB 0.878 41.621 40.800 -0.095 0.000 1.101 319 D HN 0.735 nan 8.370 nan 0.000 0.476 320 N N 4.635 123.281 118.700 -0.090 0.000 2.205 320 N HA -0.195 4.546 4.740 0.001 0.000 0.186 320 N C 1.599 177.062 175.510 -0.080 0.000 1.015 320 N CA 0.874 53.865 53.050 -0.097 0.000 0.862 320 N CB -0.176 38.244 38.487 -0.112 0.000 0.986 320 N HN 0.491 nan 8.380 nan 0.000 0.429 321 L N 0.136 121.311 121.223 -0.080 0.000 2.446 321 L HA 0.088 4.428 4.340 0.001 0.000 0.219 321 L C 1.791 178.616 176.870 -0.074 0.000 1.116 321 L CA 0.035 54.835 54.840 -0.067 0.000 0.844 321 L CB 0.180 42.192 42.059 -0.078 0.000 0.970 321 L HN -0.002 nan 8.230 nan 0.000 0.457 322 V N -0.982 118.879 119.914 -0.087 0.000 3.064 322 V HA -0.003 4.117 4.120 0.001 0.000 0.215 322 V C 2.007 178.032 176.094 -0.116 0.000 1.167 322 V CA 0.428 62.669 62.300 -0.099 0.000 1.286 322 V CB -0.348 31.415 31.823 -0.100 0.000 1.103 322 V HN 0.083 nan 8.190 nan 0.000 0.510 323 K N 1.653 121.978 120.400 -0.125 0.000 2.211 323 K HA -0.076 4.245 4.320 0.001 0.000 0.204 323 K C 1.780 178.317 176.600 -0.105 0.000 1.047 323 K CA 1.654 57.859 56.287 -0.136 0.000 0.935 323 K CB -1.028 31.403 32.500 -0.116 0.000 0.728 323 K HN 0.511 nan 8.250 nan 0.000 0.452 324 G N -1.637 107.108 108.800 -0.091 0.000 2.572 324 G HA2 -0.062 3.898 3.960 0.001 0.000 0.216 324 G HA3 -0.062 3.898 3.960 0.001 0.000 0.216 324 G C 0.699 175.550 174.900 -0.082 0.000 1.133 324 G CA 1.192 46.240 45.100 -0.087 0.000 0.791 324 G HN 0.426 nan 8.290 nan 0.000 0.538 325 T N -0.862 113.646 114.554 -0.076 0.000 3.368 325 T HA 0.344 4.695 4.350 0.001 0.000 0.118 325 T C 2.320 176.993 174.700 -0.046 0.000 0.788 325 T CA 0.527 62.594 62.100 -0.054 0.000 0.733 325 T CB -0.591 68.256 68.868 -0.035 0.000 1.236 325 T HN 0.102 nan 8.240 nan 0.000 0.259 326 A N 1.118 123.907 122.820 -0.052 0.000 1.930 326 A HA 0.289 4.610 4.320 0.001 0.000 0.217 326 A C 2.293 179.840 177.584 -0.062 0.000 1.175 326 A CA 2.184 54.184 52.037 -0.061 0.000 0.627 326 A CB -1.378 17.567 19.000 -0.092 0.000 0.815 326 A HN 0.593 nan 8.150 nan 0.000 0.443 327 G N -0.393 108.353 108.800 -0.089 0.000 2.402 327 G HA2 0.034 3.994 3.960 0.001 0.000 0.216 327 G HA3 0.034 3.994 3.960 0.001 0.000 0.216 327 G C 1.751 176.572 174.900 -0.132 0.000 1.162 327 G CA 1.315 46.340 45.100 -0.125 0.000 0.777 327 G HN 0.750 nan 8.290 nan 0.000 0.539 328 A N 1.264 124.012 122.820 -0.119 0.000 1.908 328 A HA 0.180 4.501 4.320 0.001 0.000 0.218 328 A C 2.816 180.381 177.584 -0.031 0.000 1.181 328 A CA 2.432 54.407 52.037 -0.103 0.000 0.627 328 A CB -0.822 18.112 19.000 -0.110 0.000 0.818 328 A HN 0.794 nan 8.150 nan 0.000 0.445 329 A N -0.737 122.101 122.820 0.030 0.000 1.877 329 A HA 0.004 4.324 4.320 0.001 0.000 0.216 329 A C 2.239 179.966 177.584 0.240 0.000 1.186 329 A CA 1.826 53.959 52.037 0.161 0.000 0.620 329 A CB -0.922 18.248 19.000 0.283 0.000 0.822 329 A HN 0.412 nan 8.150 nan 0.000 0.443 330 V N -0.061 119.968 119.914 0.192 0.000 2.427 330 V HA -0.280 3.840 4.120 0.001 0.000 0.248 330 V C 2.690 178.889 176.094 0.175 0.000 1.051 330 V CA 2.183 64.620 62.300 0.229 0.000 1.048 330 V CB -0.774 31.144 31.823 0.159 0.000 0.666 330 V HN 0.754 nan 8.190 nan 0.000 0.456 331 Q N 0.021 119.863 119.800 0.071 0.000 2.061 331 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 331 Q C 2.380 178.428 176.000 0.080 0.000 0.984 331 Q CA 2.303 58.141 55.803 0.058 0.000 0.846 331 Q CB -0.107 28.585 28.738 -0.076 0.000 0.902 331 Q HN 0.641 nan 8.270 nan 0.000 0.421 332 S N 0.537 116.261 115.700 0.040 0.000 2.383 332 S HA -0.147 4.324 4.470 0.001 0.000 0.227 332 S C 1.768 176.358 174.600 -0.017 0.000 1.026 332 S CA 1.253 59.459 58.200 0.009 0.000 0.981 332 S CB -0.270 62.919 63.200 -0.017 0.000 0.818 332 S HN 0.461 nan 8.310 nan 0.000 0.472 333 M N 2.035 121.637 119.600 0.003 0.000 2.080 333 M HA -0.188 4.292 4.480 0.001 0.000 0.260 333 M C 1.544 177.795 176.300 -0.082 0.000 1.068 333 M CA 1.554 56.812 55.300 -0.070 0.000 1.109 333 M CB -0.419 32.199 32.600 0.030 0.000 1.342 333 M HN 0.172 nan 8.290 nan 0.000 0.405 334 N N 1.005 119.759 118.700 0.090 0.000 2.069 334 N HA -0.164 4.576 4.740 0.001 0.000 0.191 334 N C 1.781 177.322 175.510 0.052 0.000 1.031 334 N CA 1.573 54.731 53.050 0.181 0.000 0.852 334 N CB -0.731 37.954 38.487 0.329 0.000 1.018 334 N HN 0.414 nan 8.380 nan 0.000 0.423 335 L N 0.671 121.919 121.223 0.041 0.000 2.042 335 L HA -0.145 4.195 4.340 0.001 0.000 0.210 335 L C 2.414 179.243 176.870 -0.068 0.000 1.076 335 L CA 1.289 56.135 54.840 0.009 0.000 0.749 335 L CB -0.513 41.559 42.059 0.022 0.000 0.893 335 L HN 0.128 nan 8.230 nan 0.000 0.432 336 A N -0.145 122.601 122.820 -0.123 0.000 1.933 336 A HA -0.139 4.181 4.320 0.001 0.000 0.218 336 A C 2.126 179.563 177.584 -0.244 0.000 1.175 336 A CA 1.467 53.395 52.037 -0.181 0.000 0.628 336 A CB -0.583 18.287 19.000 -0.218 0.000 0.814 336 A HN 0.423 nan 8.150 nan 0.000 0.444 337 L N -1.532 119.471 121.223 -0.367 0.000 2.567 337 L HA 0.226 4.566 4.340 0.001 0.000 0.225 337 L C 1.606 178.228 176.870 -0.414 0.000 1.119 337 L CA 0.468 54.966 54.840 -0.571 0.000 0.871 337 L CB -0.127 41.197 42.059 -1.224 0.000 1.036 337 L HN 0.575 nan 8.230 nan 0.000 0.459 338 G N -1.199 107.495 108.800 -0.177 0.000 2.143 338 G HA2 -0.237 3.724 3.960 0.001 0.000 0.248 338 G HA3 -0.237 3.724 3.960 0.001 0.000 0.248 338 G C -0.200 174.827 174.900 0.211 0.000 0.991 338 G CA -0.388 44.717 45.100 0.009 0.000 0.689 338 G HN 0.144 nan 8.290 nan 0.000 0.522 339 W N -0.080 121.254 121.300 0.057 0.000 2.283 339 W HA 0.566 5.226 4.660 0.001 0.000 0.341 339 W C -1.932 174.634 176.519 0.078 0.000 1.206 339 W CA -3.126 54.268 57.345 0.081 0.000 1.294 339 W CB -0.474 29.067 29.460 0.135 0.000 1.154 339 W HN -0.048 nan 8.180 nan 0.000 0.613 340 P HA -0.092 nan 4.420 nan 0.000 0.261 340 P C 0.936 178.358 177.300 0.203 0.000 1.183 340 P CA 0.604 63.809 63.100 0.176 0.000 0.761 340 P CB 0.496 32.255 31.700 0.098 0.000 0.785 341 E N 2.434 122.740 120.200 0.176 0.000 2.171 341 E HA -0.227 4.124 4.350 0.001 0.000 0.197 341 E C 1.104 177.877 176.600 0.289 0.000 0.997 341 E CA 1.837 58.368 56.400 0.220 0.000 0.810 341 E CB -0.022 29.796 29.700 0.197 0.000 0.738 341 E HN 0.543 nan 8.360 nan 0.000 0.467 342 T N -1.471 113.210 114.554 0.212 0.000 3.129 342 T HA 0.005 4.356 4.350 0.001 0.000 0.251 342 T C 0.222 175.011 174.700 0.148 0.000 1.117 342 T CA -0.096 62.156 62.100 0.253 0.000 1.034 342 T CB -0.070 68.811 68.868 0.023 0.000 0.968 342 T HN -0.090 nan 8.240 nan 0.000 0.526 343 D N 2.094 122.534 120.400 0.066 0.000 2.472 343 D HA 0.388 5.028 4.640 0.001 0.000 0.248 343 D C 1.503 177.614 176.300 -0.315 0.000 1.174 343 D CA 1.490 55.390 54.000 -0.167 0.000 0.883 343 D CB 0.173 40.851 40.800 -0.203 0.000 1.149 343 D HN 0.446 nan 8.370 nan 0.000 0.488 344 G N 2.380 110.993 108.800 -0.311 0.000 2.184 344 G HA2 -0.265 3.695 3.960 0.001 0.000 0.264 344 G HA3 -0.265 3.695 3.960 0.001 0.000 0.264 344 G C 0.203 175.094 174.900 -0.014 0.000 0.975 344 G CA -0.048 44.943 45.100 -0.181 0.000 0.642 344 G HN 0.484 nan 8.290 nan 0.000 0.536 345 L N 1.755 123.009 121.223 0.052 0.000 2.417 345 L HA 0.563 4.904 4.340 0.001 0.000 0.259 345 L C 0.580 177.584 176.870 0.224 0.000 1.023 345 L CA -0.483 54.429 54.840 0.120 0.000 0.901 345 L CB 1.736 43.866 42.059 0.118 0.000 1.227 345 L HN 0.171 nan 8.230 nan 0.000 0.454 346 S N 0.879 116.652 115.700 0.121 0.000 2.580 346 S HA 0.227 4.697 4.470 0.001 0.000 0.274 346 S C 1.041 175.737 174.600 0.161 0.000 1.329 346 S CA -0.521 57.747 58.200 0.113 0.000 1.036 346 S CB 1.485 64.714 63.200 0.047 0.000 0.919 346 S HN 0.449 nan 8.310 nan 0.000 0.515 347 V N 2.900 122.898 119.914 0.140 0.000 3.647 347 V HA 0.406 4.526 4.120 0.001 0.000 0.279 347 V C 0.053 176.183 176.094 0.061 0.000 1.314 347 V CA -0.017 62.367 62.300 0.140 0.000 1.125 347 V CB -0.022 31.866 31.823 0.108 0.000 0.907 347 V HN 0.496 nan 8.190 nan 0.000 0.434 348 V N 2.499 122.431 119.914 0.030 0.000 2.364 348 V HA 0.735 4.856 4.120 0.001 0.000 0.272 348 V C 1.203 177.290 176.094 -0.011 0.000 1.036 348 V CA 0.180 62.480 62.300 0.001 0.000 0.880 348 V CB 0.472 32.292 31.823 -0.005 0.000 0.991 348 V HN 0.469 nan 8.190 nan 0.000 0.460 349 G N 3.364 112.148 108.800 -0.027 0.000 2.569 349 G HA2 0.413 4.373 3.960 0.001 0.000 0.249 349 G HA3 0.413 4.373 3.960 0.001 0.000 0.249 349 G C -0.322 174.558 174.900 -0.034 0.000 1.216 349 G CA -0.384 44.688 45.100 -0.046 0.000 0.845 349 G HN 0.584 nan 8.290 nan 0.000 0.568 350 V N 1.455 121.346 119.914 -0.039 0.000 2.247 350 V HA 0.561 4.681 4.120 0.001 0.000 0.262 350 V C 0.613 176.688 176.094 -0.032 0.000 1.096 350 V CA -0.217 62.065 62.300 -0.031 0.000 0.895 350 V CB -0.238 31.566 31.823 -0.031 0.000 1.141 350 V HN 0.980 nan 8.190 nan 0.000 0.478 351 A N 5.746 128.551 122.820 -0.025 0.000 2.413 351 A HA 1.017 5.337 4.320 0.001 0.000 0.307 351 A C -1.764 175.811 177.584 -0.015 0.000 1.087 351 A CA -1.117 50.907 52.037 -0.021 0.000 0.750 351 A CB 0.951 19.940 19.000 -0.019 0.000 1.296 351 A HN 0.650 nan 8.150 nan 0.000 0.423 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.009 0.000 0.726