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 3cw7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 1 M CB 0.000 32.452 32.600 -0.247 0.000 1.302 2 Y N 2.565 122.896 120.300 0.052 0.000 2.397 2 Y HA 0.422 4.972 4.550 0.001 0.000 0.335 2 Y C 1.113 177.016 175.900 0.004 0.000 1.213 2 Y CA 0.337 58.455 58.100 0.029 0.000 1.391 2 Y CB 0.376 38.854 38.460 0.030 0.000 1.293 2 Y HN 0.338 nan 8.280 nan 0.000 0.557 3 T N 1.617 116.244 114.554 0.122 0.000 2.893 3 T HA 0.826 5.177 4.350 0.001 0.000 0.293 3 T C -1.095 173.598 174.700 -0.012 0.000 1.027 3 T CA -0.945 61.115 62.100 -0.067 0.000 0.988 3 T CB 1.055 69.785 68.868 -0.230 0.000 1.043 3 T HN 0.502 nan 8.240 nan 0.000 0.461 4 L N 2.136 123.350 121.223 -0.015 0.000 2.370 4 L HA 0.580 4.920 4.340 0.001 0.000 0.266 4 L C -0.222 176.685 176.870 0.062 0.000 1.002 4 L CA -1.113 53.760 54.840 0.054 0.000 0.818 4 L CB 2.289 44.423 42.059 0.123 0.000 1.325 4 L HN 0.697 nan 8.230 nan 0.000 0.418 5 N N 0.451 119.191 118.700 0.067 0.000 2.482 5 N HA 0.660 5.400 4.740 0.001 0.000 0.279 5 N C -1.385 174.244 175.510 0.199 0.000 1.182 5 N CA -0.349 52.725 53.050 0.040 0.000 0.969 5 N CB 1.280 39.760 38.487 -0.012 0.000 1.201 5 N HN 0.520 nan 8.380 nan 0.000 0.523 6 W N -0.415 120.952 121.300 0.111 0.000 3.042 6 W HA 0.455 5.116 4.660 0.001 0.000 0.342 6 W C -1.698 174.848 176.519 0.045 0.000 1.240 6 W CA -0.950 56.466 57.345 0.118 0.000 1.166 6 W CB 0.647 30.235 29.460 0.214 0.000 1.469 6 W HN 0.353 nan 8.180 nan 0.000 0.579 7 Q N 2.513 122.559 119.800 0.411 0.000 2.316 7 Q HA 0.527 4.867 4.340 0.001 0.000 0.264 7 Q C -2.416 173.817 176.000 0.389 0.000 0.987 7 Q CA -2.033 53.866 55.803 0.159 0.000 0.852 7 Q CB 2.134 30.896 28.738 0.039 0.000 1.287 7 Q HN 0.187 nan 8.270 nan 0.000 0.448 8 P HA 0.132 nan 4.420 nan 0.000 0.269 8 P C -2.560 174.821 177.300 0.135 0.000 1.215 8 P CA -0.764 62.522 63.100 0.310 0.000 0.780 8 P CB 0.315 32.140 31.700 0.209 0.000 0.898 9 P HA 0.262 nan 4.420 nan 0.000 0.285 9 P C -1.737 175.622 177.300 0.097 0.000 1.269 9 P CA -0.296 62.894 63.100 0.150 0.000 0.844 9 P CB 0.858 32.594 31.700 0.061 0.000 1.094 10 Y N 0.706 120.989 120.300 -0.029 0.000 2.331 10 Y HA 0.229 4.779 4.550 0.001 0.000 0.326 10 Y C -0.539 175.174 175.900 -0.311 0.000 1.020 10 Y CA -1.080 56.796 58.100 -0.372 0.000 1.136 10 Y CB 1.158 39.060 38.460 -0.930 0.000 1.157 10 Y HN 0.245 nan 8.280 nan 0.000 0.444 11 D N 5.183 125.491 120.400 -0.153 0.000 2.551 11 D HA -0.004 4.637 4.640 0.001 0.000 0.223 11 D C 0.422 176.812 176.300 0.150 0.000 1.144 11 D CA 0.107 54.124 54.000 0.028 0.000 1.025 11 D CB -0.032 40.742 40.800 -0.043 0.000 1.085 11 D HN 0.763 nan 8.370 nan 0.000 0.506 12 W N 1.448 122.893 121.300 0.242 0.000 2.392 12 W HA -0.140 4.521 4.660 0.001 0.000 0.279 12 W C 2.512 179.091 176.519 0.100 0.000 1.225 12 W CA 0.301 57.716 57.345 0.117 0.000 1.233 12 W CB 0.048 29.430 29.460 -0.131 0.000 1.122 12 W HN 0.278 nan 8.180 nan 0.000 0.561 13 S N -1.233 114.653 115.700 0.310 0.000 2.387 13 S HA -0.195 4.276 4.470 0.001 0.000 0.226 13 S C 1.264 175.975 174.600 0.185 0.000 1.026 13 S CA 1.211 59.542 58.200 0.217 0.000 0.972 13 S CB -0.663 62.646 63.200 0.181 0.000 0.814 13 S HN 0.487 nan 8.310 nan 0.000 0.477 14 W N 2.036 123.360 121.300 0.040 0.000 2.355 14 W HA -0.157 4.503 4.660 0.001 0.000 0.309 14 W C 2.175 178.690 176.519 -0.007 0.000 1.206 14 W CA 1.716 59.048 57.345 -0.022 0.000 1.284 14 W CB -0.467 28.915 29.460 -0.131 0.000 1.145 14 W HN 0.269 nan 8.180 nan 0.000 0.502 15 M N 0.625 120.273 119.600 0.080 0.000 2.065 15 M HA -0.200 4.280 4.480 0.001 0.000 0.259 15 M C 2.060 178.337 176.300 -0.037 0.000 1.069 15 M CA 2.146 57.393 55.300 -0.089 0.000 1.110 15 M CB -1.079 31.583 32.600 0.103 0.000 1.328 15 M HN 0.139 nan 8.290 nan 0.000 0.405 16 L N -0.622 120.674 121.223 0.122 0.000 2.079 16 L HA -0.120 4.221 4.340 0.001 0.000 0.210 16 L C 2.505 179.402 176.870 0.045 0.000 1.081 16 L CA 1.276 56.203 54.840 0.146 0.000 0.752 16 L CB -1.551 40.610 42.059 0.170 0.000 0.896 16 L HN 0.595 nan 8.230 nan 0.000 0.433 17 G N -0.378 108.400 108.800 -0.037 0.000 2.421 17 G HA2 -0.329 3.632 3.960 0.001 0.000 0.216 17 G HA3 -0.329 3.632 3.960 0.001 0.000 0.216 17 G C 1.484 176.300 174.900 -0.141 0.000 1.171 17 G CA 0.605 45.657 45.100 -0.079 0.000 0.775 17 G HN 0.300 nan 8.290 nan 0.000 0.543 18 F N 1.259 120.919 119.950 -0.482 0.000 2.126 18 F HA -0.023 4.505 4.527 0.001 0.000 0.299 18 F C 2.397 178.062 175.800 -0.226 0.000 1.096 18 F CA 1.319 59.021 58.000 -0.495 0.000 1.255 18 F CB -0.133 38.273 39.000 -0.991 0.000 0.997 18 F HN 0.049 nan 8.300 nan 0.000 0.479 19 L N -0.502 120.781 121.223 0.100 0.000 2.156 19 L HA -0.094 4.246 4.340 0.001 0.000 0.208 19 L C 2.766 179.678 176.870 0.070 0.000 1.095 19 L CA 0.870 55.790 54.840 0.132 0.000 0.770 19 L CB -1.153 41.025 42.059 0.200 0.000 0.914 19 L HN 0.218 nan 8.230 nan 0.000 0.439 20 A N 0.409 123.251 122.820 0.036 0.000 1.902 20 A HA -0.181 4.139 4.320 0.001 0.000 0.217 20 A C 2.534 180.094 177.584 -0.039 0.000 1.181 20 A CA 1.706 53.751 52.037 0.014 0.000 0.623 20 A CB -0.682 18.317 19.000 -0.001 0.000 0.818 20 A HN 0.380 nan 8.150 nan 0.000 0.443 21 A N -0.462 122.295 122.820 -0.106 0.000 2.024 21 A HA -0.140 4.181 4.320 0.001 0.000 0.220 21 A C 2.118 179.619 177.584 -0.138 0.000 1.164 21 A CA 1.561 53.514 52.037 -0.141 0.000 0.643 21 A CB -0.318 18.551 19.000 -0.217 0.000 0.806 21 A HN 0.579 nan 8.150 nan 0.000 0.451 22 R N -0.898 119.521 120.500 -0.135 0.000 2.397 22 R HA 0.385 4.725 4.340 0.001 0.000 0.241 22 R C 0.613 176.917 176.300 0.007 0.000 0.914 22 R CA 0.309 56.361 56.100 -0.080 0.000 1.071 22 R CB 0.130 30.364 30.300 -0.110 0.000 1.116 22 R HN 0.373 nan 8.270 nan 0.000 0.524 23 A N 1.442 124.278 122.820 0.026 0.000 2.565 23 A HA 0.186 4.507 4.320 0.001 0.000 0.237 23 A C 0.263 177.881 177.584 0.057 0.000 1.053 23 A CA 0.119 52.196 52.037 0.066 0.000 0.755 23 A CB 0.353 19.387 19.000 0.058 0.000 0.980 23 A HN 0.028 nan 8.150 nan 0.000 0.506 24 V N 3.478 123.444 119.914 0.087 0.000 2.370 24 V HA 0.324 4.444 4.120 0.001 0.000 0.283 24 V C 0.719 176.858 176.094 0.075 0.000 1.023 24 V CA -0.119 62.236 62.300 0.093 0.000 0.857 24 V CB 1.248 33.165 31.823 0.157 0.000 0.985 24 V HN 1.082 nan 8.190 nan 0.000 0.443 25 S N 3.572 119.298 115.700 0.044 0.000 2.546 25 S HA 0.242 4.713 4.470 0.001 0.000 0.290 25 S C 0.868 175.485 174.600 0.029 0.000 1.290 25 S CA 0.262 58.474 58.200 0.020 0.000 1.069 25 S CB 0.796 63.996 63.200 0.001 0.000 0.846 25 S HN 1.159 nan 8.310 nan 0.000 0.495 26 S N 0.886 116.590 115.700 0.007 0.000 2.000 26 S HA -0.170 4.301 4.470 0.001 0.000 0.243 26 S C 0.878 175.568 174.600 0.149 0.000 1.092 26 S CA 0.918 59.127 58.200 0.016 0.000 1.426 26 S CB -1.672 61.544 63.200 0.027 0.000 1.779 26 S HN 0.731 nan 8.310 nan 0.000 0.565 27 V N 1.076 121.094 119.914 0.175 0.000 2.690 27 V HA 0.220 4.341 4.120 0.001 0.000 0.240 27 V C 0.783 177.013 176.094 0.228 0.000 1.078 27 V CA 1.215 63.658 62.300 0.238 0.000 1.102 27 V CB 0.105 32.067 31.823 0.233 0.000 0.800 27 V HN 0.527 nan 8.190 nan 0.000 0.479 28 E N -0.668 119.616 120.200 0.141 0.000 2.320 28 E HA 0.639 4.989 4.350 0.001 0.000 0.264 28 E C -1.217 175.397 176.600 0.024 0.000 0.923 28 E CA -0.538 55.871 56.400 0.015 0.000 0.796 28 E CB 2.135 31.797 29.700 -0.064 0.000 1.262 28 E HN 0.048 nan 8.360 nan 0.000 0.428 29 T N 0.835 115.342 114.554 -0.078 0.000 3.031 29 T HA 0.348 4.699 4.350 0.001 0.000 0.305 29 T C -1.146 173.455 174.700 -0.165 0.000 0.985 29 T CA -0.596 61.477 62.100 -0.044 0.000 1.008 29 T CB 1.115 70.040 68.868 0.095 0.000 1.005 29 T HN 0.211 nan 8.240 nan 0.000 0.444 30 V N 2.408 122.244 119.914 -0.130 0.000 2.448 30 V HA 0.948 5.068 4.120 0.001 0.000 0.295 30 V C 0.162 176.115 176.094 -0.236 0.000 1.025 30 V CA -0.709 61.515 62.300 -0.127 0.000 0.859 30 V CB 1.327 33.182 31.823 0.054 0.000 0.988 30 V HN 1.077 nan 8.190 nan 0.000 0.431 31 A N 2.831 125.395 122.820 -0.426 0.000 2.443 31 A HA 0.696 5.017 4.320 0.001 0.000 0.278 31 A C 0.749 178.223 177.584 -0.184 0.000 1.252 31 A CA -0.023 51.791 52.037 -0.372 0.000 0.816 31 A CB 1.188 19.779 19.000 -0.681 0.000 1.369 31 A HN 0.795 nan 8.150 nan 0.000 0.446 32 D N -0.822 119.530 120.400 -0.080 0.000 2.363 32 D HA -0.081 4.559 4.640 0.001 0.000 0.220 32 D C 0.987 177.293 176.300 0.009 0.000 0.994 32 D CA 1.593 55.590 54.000 -0.006 0.000 0.890 32 D CB 0.024 40.837 40.800 0.022 0.000 0.906 32 D HN 0.488 nan 8.370 nan 0.000 0.530 33 S N -1.685 114.021 115.700 0.010 0.000 2.787 33 S HA 0.247 4.718 4.470 0.001 0.000 0.255 33 S C -0.012 174.645 174.600 0.096 0.000 1.051 33 S CA -0.764 57.456 58.200 0.034 0.000 1.124 33 S CB -0.380 62.864 63.200 0.074 0.000 1.104 33 S HN 0.438 nan 8.310 nan 0.000 0.623 34 Y N -1.600 118.686 120.300 -0.023 0.000 2.677 34 Y HA 0.757 5.307 4.550 0.001 0.000 0.334 34 Y C -1.807 174.180 175.900 0.145 0.000 1.196 34 Y CA -2.006 56.096 58.100 0.005 0.000 1.059 34 Y CB 0.499 38.957 38.460 -0.003 0.000 1.315 34 Y HN 0.089 nan 8.280 nan 0.000 0.455 35 Y N 1.794 122.207 120.300 0.187 0.000 2.442 35 Y HA 0.900 5.450 4.550 0.001 0.000 0.344 35 Y C -1.365 174.712 175.900 0.294 0.000 0.976 35 Y CA -0.719 57.494 58.100 0.187 0.000 1.040 35 Y CB 1.933 40.595 38.460 0.336 0.000 1.228 35 Y HN 1.139 nan 8.280 nan 0.000 0.451 36 A N 6.173 128.854 122.820 -0.233 0.000 2.549 36 A HA 0.961 5.282 4.320 0.001 0.000 0.297 36 A C -1.455 175.907 177.584 -0.369 0.000 1.061 36 A CA -0.840 51.114 52.037 -0.138 0.000 0.690 36 A CB 1.900 20.956 19.000 0.094 0.000 1.287 36 A HN 0.986 nan 8.150 nan 0.000 0.402 37 R N -0.497 119.807 120.500 -0.327 0.000 2.741 37 R HA 0.652 4.993 4.340 0.001 0.000 0.276 37 R C -0.577 175.515 176.300 -0.347 0.000 1.028 37 R CA -0.144 55.782 56.100 -0.290 0.000 0.865 37 R CB 0.541 30.738 30.300 -0.172 0.000 1.268 37 R HN 1.079 nan 8.270 nan 0.000 0.475 38 S N 0.654 116.219 115.700 -0.224 0.000 2.593 38 S HA 0.604 5.075 4.470 0.001 0.000 0.269 38 S C -0.218 174.367 174.600 -0.025 0.000 1.334 38 S CA -0.626 57.487 58.200 -0.146 0.000 1.015 38 S CB 1.059 64.278 63.200 0.032 0.000 0.912 38 S HN 0.576 nan 8.310 nan 0.000 0.541 39 L N 0.702 121.929 121.223 0.005 0.000 2.565 39 L HA 0.703 5.044 4.340 0.001 0.000 0.261 39 L C -0.991 175.929 176.870 0.084 0.000 0.932 39 L CA -0.324 54.546 54.840 0.051 0.000 0.878 39 L CB 1.485 43.562 42.059 0.031 0.000 1.333 39 L HN 1.096 nan 8.230 nan 0.000 0.409 40 A N 4.295 127.181 122.820 0.111 0.000 2.331 40 A HA 0.845 5.166 4.320 0.001 0.000 0.320 40 A C -1.394 176.266 177.584 0.127 0.000 1.138 40 A CA -0.516 51.597 52.037 0.126 0.000 0.790 40 A CB 1.677 20.758 19.000 0.134 0.000 1.206 40 A HN 0.572 nan 8.150 nan 0.000 0.470 41 V N 3.482 123.487 119.914 0.152 0.000 2.340 41 V HA 0.600 4.720 4.120 0.001 0.000 0.277 41 V C 0.997 177.207 176.094 0.194 0.000 1.017 41 V CA 0.620 63.013 62.300 0.155 0.000 0.820 41 V CB -0.034 31.875 31.823 0.144 0.000 1.028 41 V HN 2.053 nan 8.190 nan 0.000 0.436 42 G N 4.800 113.675 108.800 0.124 0.000 2.565 42 G HA2 -0.261 3.699 3.960 0.001 0.000 0.295 42 G HA3 -0.261 3.699 3.960 0.001 0.000 0.295 42 G C 0.718 175.629 174.900 0.020 0.000 1.165 42 G CA 0.515 45.661 45.100 0.076 0.000 0.977 42 G HN 0.779 nan 8.290 nan 0.000 0.546 43 E N 0.701 120.840 120.200 -0.103 0.000 2.479 43 E HA 0.164 4.515 4.350 0.001 0.000 0.193 43 E C 0.120 176.579 176.600 -0.234 0.000 1.049 43 E CA 0.258 56.543 56.400 -0.192 0.000 0.870 43 E CB 0.040 29.567 29.700 -0.289 0.000 0.944 43 E HN 0.561 nan 8.360 nan 0.000 0.492 44 Y N 1.554 121.882 120.300 0.047 0.000 2.313 44 Y HA 0.441 4.992 4.550 0.001 0.000 0.332 44 Y C 0.808 176.743 175.900 0.059 0.000 1.071 44 Y CA -0.372 57.758 58.100 0.051 0.000 1.169 44 Y CB 0.983 39.471 38.460 0.046 0.000 1.192 44 Y HN -0.230 nan 8.280 nan 0.000 0.487 45 R N 1.310 121.938 120.500 0.212 0.000 2.808 45 R HA 0.847 5.188 4.340 0.001 0.000 0.272 45 R C -0.376 176.017 176.300 0.155 0.000 0.995 45 R CA -1.002 55.192 56.100 0.157 0.000 0.917 45 R CB 2.532 32.910 30.300 0.129 0.000 1.217 45 R HN 0.879 nan 8.270 nan 0.000 0.471 46 G N -0.009 108.857 108.800 0.109 0.000 2.360 46 G HA2 0.316 4.276 3.960 0.001 0.000 0.276 46 G HA3 0.316 4.276 3.960 0.001 0.000 0.276 46 G C -1.911 172.925 174.900 -0.107 0.000 1.256 46 G CA -0.574 44.576 45.100 0.083 0.000 0.890 46 G HN 0.331 nan 8.290 nan 0.000 0.486 47 V N -0.043 119.711 119.914 -0.267 0.000 2.604 47 V HA 0.706 4.827 4.120 0.001 0.000 0.305 47 V C -0.264 175.671 176.094 -0.266 0.000 1.043 47 V CA -0.685 61.331 62.300 -0.473 0.000 0.888 47 V CB 1.615 32.851 31.823 -0.978 0.000 0.995 47 V HN 0.721 nan 8.190 nan 0.000 0.429 48 V N 3.012 122.811 119.914 -0.192 0.000 2.555 48 V HA 0.616 4.736 4.120 0.001 0.000 0.302 48 V C 0.007 176.093 176.094 -0.012 0.000 1.038 48 V CA -0.302 61.972 62.300 -0.043 0.000 0.887 48 V CB 2.173 34.023 31.823 0.044 0.000 0.991 48 V HN 0.956 nan 8.190 nan 0.000 0.434 49 T N 3.789 118.369 114.554 0.044 0.000 2.841 49 T HA 0.712 5.062 4.350 0.001 0.000 0.285 49 T C -0.263 174.532 174.700 0.158 0.000 0.991 49 T CA -0.331 61.821 62.100 0.087 0.000 0.966 49 T CB 1.583 70.447 68.868 -0.006 0.000 0.962 49 T HN 0.919 nan 8.240 nan 0.000 0.438 50 A N 3.952 126.923 122.820 0.250 0.000 2.287 50 A HA 0.817 5.137 4.320 0.001 0.000 0.317 50 A C -0.510 177.123 177.584 0.083 0.000 1.220 50 A CA -0.669 51.487 52.037 0.199 0.000 0.835 50 A CB 0.284 19.480 19.000 0.325 0.000 1.180 50 A HN 0.879 nan 8.150 nan 0.000 0.500 51 I N 5.182 125.756 120.570 0.007 0.000 2.411 51 I HA 0.327 4.497 4.170 0.001 0.000 0.284 51 I C -2.263 173.760 176.117 -0.157 0.000 1.012 51 I CA -2.138 59.124 61.300 -0.063 0.000 1.119 51 I CB 2.517 40.499 38.000 -0.031 0.000 1.261 51 I HN 0.478 nan 8.210 nan 0.000 0.448 52 P HA 0.142 nan 4.420 nan 0.000 0.277 52 P C -1.128 176.068 177.300 -0.173 0.000 1.240 52 P CA -0.177 62.577 63.100 -0.576 0.000 0.798 52 P CB 1.533 32.187 31.700 -1.743 0.000 0.979 53 D N 2.253 122.698 120.400 0.075 0.000 2.375 53 D HA 0.148 4.789 4.640 0.001 0.000 0.259 53 D C 1.293 177.685 176.300 0.154 0.000 1.235 53 D CA -0.557 53.495 54.000 0.087 0.000 0.924 53 D CB 0.288 41.178 40.800 0.150 0.000 1.143 53 D HN -0.051 nan 8.370 nan 0.000 0.529 54 I N 2.150 122.831 120.570 0.185 0.000 2.208 54 I HA -0.237 3.934 4.170 0.001 0.000 0.245 54 I C 2.389 178.584 176.117 0.131 0.000 1.097 54 I CA 1.113 62.588 61.300 0.291 0.000 1.363 54 I CB -1.638 36.494 38.000 0.221 0.000 1.051 54 I HN 0.415 nan 8.210 nan 0.000 0.413 55 A N 1.075 123.913 122.820 0.029 0.000 1.884 55 A HA -0.205 4.115 4.320 0.001 0.000 0.219 55 A C 2.294 179.766 177.584 -0.187 0.000 1.197 55 A CA 1.802 53.814 52.037 -0.042 0.000 0.637 55 A CB -0.559 18.414 19.000 -0.045 0.000 0.827 55 A HN 0.456 nan 8.150 nan 0.000 0.450 56 R N -1.050 119.267 120.500 -0.305 0.000 2.507 56 R HA 0.162 4.503 4.340 0.001 0.000 0.298 56 R C -0.506 175.112 176.300 -1.136 0.000 0.999 56 R CA 0.359 56.065 56.100 -0.658 0.000 1.082 56 R CB -0.064 30.005 30.300 -0.384 0.000 1.246 56 R HN 0.905 nan 8.270 nan 0.000 0.553 57 H N -1.935 116.813 119.070 -0.538 0.000 2.506 57 H HA -0.177 4.379 4.556 0.001 0.000 0.323 57 H C -1.067 173.309 175.328 -1.586 0.000 1.076 57 H CA 0.753 55.904 56.048 -1.494 0.000 1.108 57 H CB -2.551 26.514 29.762 -1.162 0.000 1.569 57 H HN -0.057 nan 8.280 nan 0.000 0.399 58 T N 0.747 114.730 114.554 -0.952 0.000 2.903 58 T HA 0.583 4.933 4.350 0.001 0.000 0.299 58 T C -0.517 174.179 174.700 -0.006 0.000 1.093 58 T CA -0.828 61.038 62.100 -0.391 0.000 1.002 58 T CB 2.055 70.709 68.868 -0.356 0.000 1.127 58 T HN 0.351 nan 8.240 nan 0.000 0.488 59 L N 3.025 124.268 121.223 0.034 0.000 2.343 59 L HA 0.547 4.888 4.340 0.001 0.000 0.278 59 L C -1.211 175.589 176.870 -0.117 0.000 0.996 59 L CA -0.370 54.502 54.840 0.053 0.000 0.831 59 L CB 0.789 42.952 42.059 0.172 0.000 1.232 59 L HN 0.676 nan 8.230 nan 0.000 0.413 60 H N 5.635 124.712 119.070 0.011 0.000 2.562 60 H HA 0.572 5.129 4.556 0.001 0.000 0.314 60 H C -0.532 174.832 175.328 0.061 0.000 1.079 60 H CA -0.329 55.738 56.048 0.031 0.000 1.349 60 H CB 0.937 30.691 29.762 -0.014 0.000 1.432 60 H HN 0.363 nan 8.280 nan 0.000 0.479 61 I N 2.635 123.327 120.570 0.203 0.000 2.406 61 I HA 0.208 4.379 4.170 0.001 0.000 0.290 61 I C 0.053 176.303 176.117 0.222 0.000 0.999 61 I CA -0.664 60.763 61.300 0.212 0.000 1.124 61 I CB 1.119 39.256 38.000 0.228 0.000 1.289 61 I HN 0.632 nan 8.210 nan 0.000 0.441 62 N N 6.651 125.442 118.700 0.151 0.000 2.361 62 N HA 0.722 5.462 4.740 0.001 0.000 0.302 62 N C -1.595 173.978 175.510 0.106 0.000 1.074 62 N CA -0.445 52.669 53.050 0.106 0.000 0.850 62 N CB 1.569 40.076 38.487 0.034 0.000 1.228 62 N HN 0.507 nan 8.380 nan 0.000 0.491 63 L N 1.638 122.934 121.223 0.122 0.000 2.386 63 L HA 0.529 4.870 4.340 0.001 0.000 0.271 63 L C 0.144 177.062 176.870 0.081 0.000 0.993 63 L CA -1.107 53.792 54.840 0.099 0.000 0.819 63 L CB 1.944 44.099 42.059 0.160 0.000 1.294 63 L HN 0.649 nan 8.230 nan 0.000 0.414 64 S N 0.901 116.638 115.700 0.061 0.000 2.593 64 S HA 0.333 4.803 4.470 0.001 0.000 0.269 64 S C 1.268 175.956 174.600 0.146 0.000 1.334 64 S CA -0.093 58.196 58.200 0.147 0.000 1.015 64 S CB 1.590 64.942 63.200 0.254 0.000 0.912 64 S HN 0.748 nan 8.310 nan 0.000 0.541 65 A N 2.058 124.969 122.820 0.152 0.000 1.997 65 A HA -0.033 4.288 4.320 0.001 0.000 0.221 65 A C 2.195 179.854 177.584 0.124 0.000 1.172 65 A CA 2.021 54.128 52.037 0.117 0.000 0.645 65 A CB -1.842 17.217 19.000 0.098 0.000 0.813 65 A HN 1.213 nan 8.150 nan 0.000 0.454 66 G N -0.902 107.993 108.800 0.159 0.000 2.470 66 G HA2 -0.037 3.923 3.960 0.001 0.000 0.220 66 G HA3 -0.037 3.923 3.960 0.001 0.000 0.220 66 G C 1.340 176.344 174.900 0.173 0.000 1.121 66 G CA 1.008 46.216 45.100 0.181 0.000 0.766 66 G HN 0.489 nan 8.290 nan 0.000 0.553 67 L N -0.574 120.716 121.223 0.111 0.000 2.590 67 L HA 0.250 4.590 4.340 0.001 0.000 0.227 67 L C 2.368 179.227 176.870 -0.018 0.000 1.099 67 L CA -0.041 54.830 54.840 0.051 0.000 0.872 67 L CB 0.238 42.331 42.059 0.058 0.000 1.088 67 L HN 0.047 nan 8.230 nan 0.000 0.479 68 E N 1.326 121.538 120.200 0.020 0.000 2.097 68 E HA -0.202 4.149 4.350 0.001 0.000 0.196 68 E C -0.581 175.977 176.600 -0.071 0.000 1.000 68 E CA 1.817 58.233 56.400 0.027 0.000 0.804 68 E CB -1.020 28.714 29.700 0.057 0.000 0.740 68 E HN 0.272 nan 8.360 nan 0.000 0.454 69 P HA -0.115 nan 4.420 nan 0.000 0.219 69 P C 0.434 177.515 177.300 -0.364 0.000 1.146 69 P CA 1.362 64.268 63.100 -0.323 0.000 0.808 69 P CB 0.106 31.456 31.700 -0.583 0.000 0.779 70 V N -5.402 114.290 119.914 -0.370 0.000 2.940 70 V HA 0.578 4.699 4.120 0.001 0.000 0.366 70 V C 1.609 177.615 176.094 -0.146 0.000 1.353 70 V CA -0.024 62.133 62.300 -0.239 0.000 1.232 70 V CB -0.656 31.041 31.823 -0.209 0.000 1.278 70 V HN -0.058 nan 8.190 nan 0.000 0.546 71 A N 1.748 124.482 122.820 -0.143 0.000 1.896 71 A HA -0.178 4.143 4.320 0.001 0.000 0.220 71 A C 2.442 179.870 177.584 -0.260 0.000 1.206 71 A CA 2.917 54.832 52.037 -0.204 0.000 0.647 71 A CB -0.895 17.959 19.000 -0.243 0.000 0.828 71 A HN 1.230 nan 8.150 nan 0.000 0.455 72 A N -1.476 121.221 122.820 -0.204 0.000 1.972 72 A HA -0.143 4.178 4.320 0.001 0.000 0.219 72 A C 2.028 179.552 177.584 -0.100 0.000 1.169 72 A CA 1.770 53.710 52.037 -0.161 0.000 0.635 72 A CB -0.388 18.548 19.000 -0.106 0.000 0.810 72 A HN 0.494 nan 8.150 nan 0.000 0.446 73 E N -0.414 119.742 120.200 -0.074 0.000 2.152 73 E HA -0.116 4.235 4.350 0.001 0.000 0.192 73 E C 2.076 178.658 176.600 -0.031 0.000 0.983 73 E CA 0.975 57.354 56.400 -0.035 0.000 0.818 73 E CB -0.393 29.300 29.700 -0.011 0.000 0.758 73 E HN 0.633 nan 8.360 nan 0.000 0.467 74 C N 0.381 119.651 119.300 -0.049 0.000 2.446 74 C HA -0.053 4.408 4.460 0.001 0.000 0.277 74 C C 2.793 177.768 174.990 -0.025 0.000 1.275 74 C CA 0.301 59.303 59.018 -0.027 0.000 1.727 74 C CB -1.090 26.632 27.740 -0.031 0.000 2.010 74 C HN 0.381 nan 8.230 nan 0.000 0.486 75 L N 1.068 122.245 121.223 -0.076 0.000 2.046 75 L HA -0.152 4.189 4.340 0.001 0.000 0.208 75 L C 2.895 179.766 176.870 0.000 0.000 1.077 75 L CA 1.649 56.459 54.840 -0.049 0.000 0.747 75 L CB -0.813 41.170 42.059 -0.126 0.000 0.896 75 L HN 0.335 nan 8.230 nan 0.000 0.432 76 A N 0.115 122.926 122.820 -0.015 0.000 1.902 76 A HA -0.214 4.107 4.320 0.001 0.000 0.217 76 A C 2.322 179.907 177.584 0.003 0.000 1.181 76 A CA 1.645 53.683 52.037 0.000 0.000 0.623 76 A CB -0.320 18.676 19.000 -0.007 0.000 0.818 76 A HN 0.296 nan 8.150 nan 0.000 0.443 77 K N -1.623 118.776 120.400 -0.002 0.000 2.057 77 K HA -0.108 4.213 4.320 0.001 0.000 0.207 77 K C 2.000 178.577 176.600 -0.038 0.000 1.049 77 K CA 1.647 57.924 56.287 -0.016 0.000 0.931 77 K CB -0.226 32.272 32.500 -0.004 0.000 0.714 77 K HN 0.339 nan 8.250 nan 0.000 0.440 78 M N 0.680 120.285 119.600 0.009 0.000 2.132 78 M HA -0.124 4.357 4.480 0.001 0.000 0.263 78 M C 2.154 178.505 176.300 0.085 0.000 1.065 78 M CA 1.598 56.922 55.300 0.041 0.000 1.122 78 M CB -0.333 32.378 32.600 0.186 0.000 1.365 78 M HN 0.150 nan 8.290 nan 0.000 0.411 79 S N -0.712 115.054 115.700 0.110 0.000 2.423 79 S HA -0.092 4.379 4.470 0.001 0.000 0.231 79 S C 2.072 176.715 174.600 0.072 0.000 1.014 79 S CA 0.781 59.069 58.200 0.146 0.000 0.965 79 S CB -0.436 62.835 63.200 0.118 0.000 0.785 79 S HN 0.497 nan 8.310 nan 0.000 0.495 80 R N 0.059 120.554 120.500 -0.008 0.000 2.093 80 R HA 0.183 4.524 4.340 0.001 0.000 0.224 80 R C 2.333 178.553 176.300 -0.133 0.000 1.101 80 R CA 0.990 57.060 56.100 -0.051 0.000 0.979 80 R CB -0.585 29.681 30.300 -0.057 0.000 0.877 80 R HN 0.410 nan 8.270 nan 0.000 0.441 81 L N 0.221 121.297 121.223 -0.245 0.000 2.012 81 L HA -0.121 4.219 4.340 0.001 0.000 0.210 81 L C 1.267 177.842 176.870 -0.491 0.000 1.073 81 L CA 1.873 56.427 54.840 -0.477 0.000 0.748 81 L CB -0.284 41.297 42.059 -0.796 0.000 0.891 81 L HN 0.004 nan 8.230 nan 0.000 0.431 82 F N -0.200 119.728 119.950 -0.037 0.000 2.732 82 F HA 0.210 4.738 4.527 0.001 0.000 0.303 82 F C 0.839 176.636 175.800 -0.005 0.000 1.110 82 F CA -0.178 57.810 58.000 -0.020 0.000 1.355 82 F CB -0.885 38.157 39.000 0.069 0.000 1.081 82 F HN 0.128 nan 8.300 nan 0.000 0.565 83 D N 0.857 121.311 120.400 0.090 0.000 2.697 83 D HA -0.219 4.421 4.640 0.001 0.000 0.238 83 D C 0.981 177.352 176.300 0.119 0.000 1.152 83 D CA 0.347 54.377 54.000 0.049 0.000 0.666 83 D CB -1.019 39.759 40.800 -0.037 0.000 1.037 83 D HN 0.332 nan 8.370 nan 0.000 0.423 84 L N -0.182 121.160 121.223 0.198 0.000 2.362 84 L HA -0.194 4.147 4.340 0.001 0.000 0.219 84 L C 2.559 179.536 176.870 0.178 0.000 1.134 84 L CA 1.385 56.380 54.840 0.259 0.000 0.807 84 L CB -0.472 41.756 42.059 0.283 0.000 0.927 84 L HN 0.327 nan 8.230 nan 0.000 0.447 85 Q N -0.256 119.609 119.800 0.108 0.000 2.297 85 Q HA -0.066 4.275 4.340 0.001 0.000 0.204 85 Q C 1.214 177.232 176.000 0.029 0.000 0.962 85 Q CA 0.440 56.284 55.803 0.069 0.000 0.879 85 Q CB -1.045 27.726 28.738 0.056 0.000 0.947 85 Q HN 0.374 nan 8.270 nan 0.000 0.462 86 C N 2.363 121.665 119.300 0.003 0.000 2.597 86 C HA 0.164 4.625 4.460 0.001 0.000 0.412 86 C C 0.082 174.993 174.990 -0.131 0.000 1.348 86 C CA -0.131 58.826 59.018 -0.101 0.000 1.769 86 C CB -0.673 26.968 27.740 -0.165 0.000 2.641 86 C HN 0.635 nan 8.230 nan 0.000 0.612 87 N N 6.533 125.098 118.700 -0.224 0.000 2.626 87 N HA 0.303 5.044 4.740 0.001 0.000 0.242 87 N C -1.325 174.003 175.510 -0.302 0.000 1.005 87 N CA -1.800 51.133 53.050 -0.196 0.000 0.905 87 N CB 1.603 39.995 38.487 -0.158 0.000 1.128 87 N HN 0.523 nan 8.380 nan 0.000 0.512 88 P HA -0.200 nan 4.420 nan 0.000 0.216 88 P C 0.884 178.025 177.300 -0.264 0.000 1.150 88 P CA 1.308 64.222 63.100 -0.311 0.000 0.843 88 P CB 0.599 32.164 31.700 -0.225 0.000 0.787 89 Q N -0.443 119.246 119.800 -0.185 0.000 2.096 89 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 89 Q C 2.471 178.373 176.000 -0.164 0.000 0.982 89 Q CA 1.273 56.991 55.803 -0.142 0.000 0.850 89 Q CB -0.524 28.157 28.738 -0.094 0.000 0.901 89 Q HN 0.340 nan 8.270 nan 0.000 0.422 90 I N -0.129 120.315 120.570 -0.211 0.000 2.163 90 I HA -0.234 3.937 4.170 0.001 0.000 0.240 90 I C 2.234 178.147 176.117 -0.341 0.000 1.081 90 I CA 0.877 62.050 61.300 -0.211 0.000 1.353 90 I CB -0.261 37.606 38.000 -0.221 0.000 1.054 90 I HN 0.030 nan 8.210 nan 0.000 0.407 91 V N 1.084 120.625 119.914 -0.621 0.000 2.358 91 V HA -0.218 3.903 4.120 0.001 0.000 0.246 91 V C 2.071 177.920 176.094 -0.407 0.000 1.047 91 V CA 1.734 63.557 62.300 -0.795 0.000 1.035 91 V CB -0.836 30.302 31.823 -1.141 0.000 0.658 91 V HN 0.438 nan 8.190 nan 0.000 0.452 92 N N 0.958 119.460 118.700 -0.330 0.000 2.331 92 N HA -0.081 4.659 4.740 0.001 0.000 0.180 92 N C 1.892 177.322 175.510 -0.133 0.000 1.019 92 N CA 1.451 54.367 53.050 -0.223 0.000 0.881 92 N CB -0.404 37.965 38.487 -0.197 0.000 0.972 92 N HN 0.540 nan 8.380 nan 0.000 0.435 93 G N 0.424 109.156 108.800 -0.113 0.000 2.422 93 G HA2 -0.095 3.865 3.960 0.001 0.000 0.218 93 G HA3 -0.095 3.865 3.960 0.001 0.000 0.218 93 G C 1.578 176.486 174.900 0.014 0.000 1.140 93 G CA 0.917 45.991 45.100 -0.043 0.000 0.775 93 G HN 0.416 nan 8.290 nan 0.000 0.545 94 A N 0.185 123.033 122.820 0.047 0.000 1.975 94 A HA 0.335 4.655 4.320 0.001 0.000 0.215 94 A C 2.314 180.008 177.584 0.184 0.000 1.170 94 A CA 0.569 52.706 52.037 0.166 0.000 0.656 94 A CB -0.172 19.051 19.000 0.372 0.000 0.821 94 A HN 0.315 nan 8.150 nan 0.000 0.449 95 L N -1.385 119.905 121.223 0.112 0.000 2.240 95 L HA 0.175 4.516 4.340 0.001 0.000 0.211 95 L C 1.941 178.870 176.870 0.098 0.000 1.106 95 L CA 0.568 55.479 54.840 0.120 0.000 0.793 95 L CB -0.908 41.099 42.059 -0.087 0.000 0.927 95 L HN 0.616 nan 8.230 nan 0.000 0.446 96 G N 0.740 109.555 108.800 0.025 0.000 2.536 96 G HA2 -0.459 3.502 3.960 0.001 0.000 0.280 96 G HA3 -0.459 3.502 3.960 0.001 0.000 0.280 96 G C 0.768 175.664 174.900 -0.006 0.000 1.152 96 G CA 0.702 45.817 45.100 0.025 0.000 0.970 96 G HN 0.241 nan 8.290 nan 0.000 0.549 97 R N 0.357 120.882 120.500 0.041 0.000 2.120 97 R HA 0.086 4.426 4.340 0.001 0.000 0.234 97 R C 2.657 178.967 176.300 0.016 0.000 1.123 97 R CA 2.472 58.594 56.100 0.037 0.000 0.975 97 R CB -0.831 29.517 30.300 0.081 0.000 0.866 97 R HN 0.843 nan 8.270 nan 0.000 0.446 98 L N -0.574 120.671 121.223 0.036 0.000 2.081 98 L HA -0.033 4.307 4.340 0.001 0.000 0.212 98 L C 1.699 178.344 176.870 -0.374 0.000 1.080 98 L CA 2.459 57.265 54.840 -0.057 0.000 0.754 98 L CB -0.864 41.139 42.059 -0.094 0.000 0.893 98 L HN 0.318 nan 8.230 nan 0.000 0.433 99 G N -2.544 105.928 108.800 -0.546 0.000 3.277 99 G HA2 0.283 4.243 3.960 0.001 0.000 0.243 99 G HA3 0.283 4.243 3.960 0.001 0.000 0.243 99 G C 1.324 176.017 174.900 -0.344 0.000 1.107 99 G CA 0.339 44.886 45.100 -0.923 0.000 0.771 99 G HN 0.547 nan 8.290 nan 0.000 0.544 100 A N 0.711 123.422 122.820 -0.182 0.000 2.067 100 A HA 0.387 4.707 4.320 0.001 0.000 0.219 100 A C 2.524 180.081 177.584 -0.044 0.000 1.158 100 A CA 1.738 53.723 52.037 -0.087 0.000 0.661 100 A CB -0.178 18.795 19.000 -0.045 0.000 0.801 100 A HN 0.582 nan 8.150 nan 0.000 0.452 101 A N -0.530 122.274 122.820 -0.026 0.000 2.067 101 A HA 0.127 4.448 4.320 0.001 0.000 0.217 101 A C 1.290 178.883 177.584 0.014 0.000 1.156 101 A CA 0.559 52.606 52.037 0.016 0.000 0.683 101 A CB 0.024 19.055 19.000 0.052 0.000 0.808 101 A HN 0.443 nan 8.150 nan 0.000 0.455 102 R N -0.648 119.854 120.500 0.003 0.000 2.684 102 R HA 0.171 4.511 4.340 0.001 0.000 0.252 102 R C -2.429 173.838 176.300 -0.055 0.000 1.628 102 R CA -1.112 54.962 56.100 -0.044 0.000 1.622 102 R CB 0.818 31.039 30.300 -0.131 0.000 1.418 102 R HN 0.177 nan 8.270 nan 0.000 0.697 103 P HA -0.136 nan 4.420 nan 0.000 0.229 103 P C 0.844 178.038 177.300 -0.176 0.000 1.150 103 P CA 1.176 64.210 63.100 -0.110 0.000 0.765 103 P CB 0.365 32.012 31.700 -0.088 0.000 0.783 104 G N -0.333 108.346 108.800 -0.202 0.000 3.189 104 G HA2 0.082 4.043 3.960 0.001 0.000 0.225 104 G HA3 0.082 4.043 3.960 0.001 0.000 0.225 104 G C 0.453 175.050 174.900 -0.505 0.000 1.159 104 G CA -0.189 44.736 45.100 -0.291 0.000 0.763 104 G HN 0.162 nan 8.290 nan 0.000 0.549 105 L N 1.548 122.433 121.223 -0.564 0.000 2.490 105 L HA 0.329 4.670 4.340 0.001 0.000 0.274 105 L C -0.227 176.215 176.870 -0.713 0.000 1.201 105 L CA 0.649 54.959 54.840 -0.883 0.000 0.869 105 L CB 0.488 41.874 42.059 -1.122 0.000 1.123 105 L HN 0.099 nan 8.230 nan 0.000 0.484 106 R N 3.627 123.719 120.500 -0.679 0.000 2.912 106 R HA 0.465 4.806 4.340 0.001 0.000 0.262 106 R C -1.169 174.995 176.300 -0.228 0.000 1.057 106 R CA -1.132 54.723 56.100 -0.408 0.000 0.981 106 R CB 1.400 31.317 30.300 -0.638 0.000 1.201 106 R HN 0.478 nan 8.270 nan 0.000 0.484 107 L N 3.469 124.591 121.223 -0.168 0.000 2.261 107 L HA 0.407 4.748 4.340 0.001 0.000 0.289 107 L C -2.285 174.433 176.870 -0.252 0.000 1.059 107 L CA -1.571 53.101 54.840 -0.281 0.000 0.816 107 L CB 0.945 42.754 42.059 -0.418 0.000 1.191 107 L HN 0.295 nan 8.230 nan 0.000 0.431 108 P HA 0.252 nan 4.420 nan 0.000 0.276 108 P C -0.013 177.125 177.300 -0.271 0.000 1.264 108 P CA -0.093 62.805 63.100 -0.336 0.000 0.769 108 P CB 1.046 32.370 31.700 -0.626 0.000 0.840 109 G N 2.314 110.961 108.800 -0.256 0.000 3.182 109 G HA2 0.525 4.486 3.960 0.001 0.000 0.167 109 G HA3 0.525 4.486 3.960 0.001 0.000 0.167 109 G C -0.452 174.307 174.900 -0.236 0.000 1.537 109 G CA -0.144 44.810 45.100 -0.243 0.000 1.046 109 G HN 0.677 nan 8.290 nan 0.000 0.580 110 C N -3.448 115.720 119.300 -0.221 0.000 3.318 110 C HA 0.687 5.147 4.460 0.001 0.000 0.322 110 C C 0.983 175.877 174.990 -0.161 0.000 1.398 110 C CA -0.298 58.603 59.018 -0.193 0.000 1.339 110 C CB 1.177 28.801 27.740 -0.193 0.000 1.668 110 C HN 0.631 nan 8.230 nan 0.000 0.462 111 V N 0.689 120.528 119.914 -0.125 0.000 3.354 111 V HA 0.239 4.359 4.120 0.001 0.000 0.258 111 V C 0.048 176.119 176.094 -0.037 0.000 1.159 111 V CA 2.212 64.468 62.300 -0.074 0.000 1.125 111 V CB -0.397 31.407 31.823 -0.032 0.000 0.774 111 V HN 1.027 nan 8.190 nan 0.000 0.464 112 D N -2.066 118.303 120.400 -0.052 0.000 2.804 112 D HA 0.420 5.060 4.640 0.001 0.000 0.209 112 D C 0.625 176.939 176.300 0.023 0.000 1.314 112 D CA 0.303 54.310 54.000 0.012 0.000 0.894 112 D CB 1.385 42.217 40.800 0.053 0.000 1.615 112 D HN 0.036 nan 8.370 nan 0.000 0.571 113 A N 3.244 126.122 122.820 0.097 0.000 1.958 113 A HA -0.151 4.169 4.320 0.001 0.000 0.221 113 A C 1.878 179.647 177.584 0.308 0.000 1.178 113 A CA 1.613 53.759 52.037 0.182 0.000 0.642 113 A CB -0.824 18.361 19.000 0.309 0.000 0.816 113 A HN 0.651 nan 8.150 nan 0.000 0.453 114 F N 0.723 120.752 119.950 0.132 0.000 2.102 114 F HA -0.136 4.391 4.527 0.001 0.000 0.298 114 F C 2.107 177.944 175.800 0.063 0.000 1.105 114 F CA 2.036 60.101 58.000 0.109 0.000 1.239 114 F CB -0.591 38.473 39.000 0.106 0.000 0.991 114 F HN 0.462 nan 8.300 nan 0.000 0.474 115 E N -0.284 119.740 120.200 -0.294 0.000 2.038 115 E HA -0.350 4.001 4.350 0.001 0.000 0.195 115 E C 2.264 178.583 176.600 -0.470 0.000 1.000 115 E CA 1.573 57.543 56.400 -0.716 0.000 0.803 115 E CB -0.334 28.859 29.700 -0.845 0.000 0.750 115 E HN 0.420 nan 8.360 nan 0.000 0.448 116 Q N 0.085 119.746 119.800 -0.231 0.000 2.135 116 Q HA -0.110 4.231 4.340 0.001 0.000 0.204 116 Q C 1.919 177.943 176.000 0.039 0.000 0.981 116 Q CA 2.017 57.755 55.803 -0.108 0.000 0.856 116 Q CB -0.848 27.804 28.738 -0.142 0.000 0.902 116 Q HN 0.383 nan 8.270 nan 0.000 0.425 117 G N -0.734 108.119 108.800 0.088 0.000 2.418 117 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 117 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 117 G C 1.457 176.295 174.900 -0.104 0.000 1.158 117 G CA 1.010 46.052 45.100 -0.096 0.000 0.771 117 G HN 0.315 nan 8.290 nan 0.000 0.545 118 V N 0.685 120.485 119.914 -0.190 0.000 2.343 118 V HA -0.156 3.965 4.120 0.001 0.000 0.247 118 V C 2.941 179.063 176.094 0.048 0.000 1.051 118 V CA 1.899 64.148 62.300 -0.085 0.000 1.036 118 V CB -0.449 31.331 31.823 -0.071 0.000 0.654 118 V HN 0.314 nan 8.190 nan 0.000 0.451 119 R N 0.024 120.550 120.500 0.044 0.000 2.096 119 R HA -0.128 4.213 4.340 0.001 0.000 0.235 119 R C 2.393 178.800 176.300 0.178 0.000 1.127 119 R CA 1.479 57.645 56.100 0.110 0.000 0.968 119 R CB -0.556 29.780 30.300 0.059 0.000 0.861 119 R HN 0.549 nan 8.270 nan 0.000 0.440 120 A N 1.227 124.161 122.820 0.190 0.000 1.898 120 A HA -0.099 4.221 4.320 0.001 0.000 0.216 120 A C 2.148 179.901 177.584 0.280 0.000 1.181 120 A CA 0.974 53.196 52.037 0.309 0.000 0.620 120 A CB -0.373 18.773 19.000 0.244 0.000 0.819 120 A HN 0.147 nan 8.150 nan 0.000 0.442 121 I N -0.295 120.376 120.570 0.167 0.000 2.179 121 I HA -0.253 3.917 4.170 0.001 0.000 0.242 121 I C 2.079 178.281 176.117 0.143 0.000 1.088 121 I CA 1.241 62.630 61.300 0.149 0.000 1.357 121 I CB -0.271 37.782 38.000 0.087 0.000 1.051 121 I HN 0.260 nan 8.210 nan 0.000 0.409 122 L N 0.284 121.580 121.223 0.122 0.000 2.465 122 L HA -0.039 4.302 4.340 0.001 0.000 0.224 122 L C 2.214 179.137 176.870 0.088 0.000 1.145 122 L CA 0.685 55.580 54.840 0.091 0.000 0.834 122 L CB -0.635 41.476 42.059 0.087 0.000 0.944 122 L HN 0.282 nan 8.230 nan 0.000 0.451 123 G N -1.149 107.740 108.800 0.149 0.000 2.985 123 G HA2 -0.014 3.947 3.960 0.001 0.000 0.209 123 G HA3 -0.014 3.947 3.960 0.001 0.000 0.209 123 G C 0.558 175.476 174.900 0.029 0.000 1.165 123 G CA -0.353 44.822 45.100 0.125 0.000 0.776 123 G HN 0.311 nan 8.290 nan 0.000 0.541 124 Q N -0.197 119.635 119.800 0.053 0.000 2.289 124 Q HA 0.384 4.725 4.340 0.001 0.000 0.273 124 Q C 0.803 176.696 176.000 -0.179 0.000 1.029 124 Q CA -0.135 55.614 55.803 -0.091 0.000 0.896 124 Q CB 1.348 30.105 28.738 0.031 0.000 1.182 124 Q HN 0.174 nan 8.270 nan 0.000 0.385 125 L N 1.997 123.033 121.223 -0.313 0.000 2.824 125 L HA -0.327 4.013 4.340 0.001 0.000 0.395 125 L C 0.311 177.024 176.870 -0.262 0.000 1.064 125 L CA 2.147 56.826 54.840 -0.270 0.000 3.242 125 L CB -1.608 40.349 42.059 -0.171 0.000 0.821 125 L HN 0.571 nan 8.230 nan 0.000 0.792 126 V N -0.270 119.527 119.914 -0.195 0.000 3.611 126 V HA 0.571 4.692 4.120 0.001 0.000 0.296 126 V C 1.048 177.028 176.094 -0.191 0.000 1.091 126 V CA 0.099 62.297 62.300 -0.169 0.000 1.103 126 V CB 0.904 32.663 31.823 -0.107 0.000 1.157 126 V HN 1.059 nan 8.190 nan 0.000 0.471 127 S N -0.024 115.581 115.700 -0.158 0.000 2.632 127 S HA 0.366 4.836 4.470 0.001 0.000 0.271 127 S C 0.852 175.374 174.600 -0.129 0.000 1.260 127 S CA -0.028 58.078 58.200 -0.156 0.000 1.010 127 S CB 1.297 64.417 63.200 -0.133 0.000 0.965 127 S HN 0.909 nan 8.310 nan 0.000 0.534 128 V N 2.307 122.135 119.914 -0.144 0.000 2.231 128 V HA -0.245 3.876 4.120 0.001 0.000 0.248 128 V C 3.054 179.089 176.094 -0.098 0.000 1.054 128 V CA 2.662 64.881 62.300 -0.136 0.000 1.015 128 V CB -1.849 29.863 31.823 -0.186 0.000 0.638 128 V HN 1.037 nan 8.190 nan 0.000 0.444 129 A N -0.916 121.847 122.820 -0.095 0.000 1.883 129 A HA -0.305 4.016 4.320 0.001 0.000 0.217 129 A C 2.165 179.718 177.584 -0.052 0.000 1.186 129 A CA 2.608 54.603 52.037 -0.070 0.000 0.624 129 A CB -0.599 18.362 19.000 -0.066 0.000 0.822 129 A HN 0.479 nan 8.150 nan 0.000 0.444 130 M N 0.073 119.638 119.600 -0.059 0.000 2.117 130 M HA -0.036 4.445 4.480 0.001 0.000 0.262 130 M C 2.178 178.461 176.300 -0.029 0.000 1.065 130 M CA 1.601 56.873 55.300 -0.046 0.000 1.114 130 M CB -0.667 31.897 32.600 -0.060 0.000 1.361 130 M HN 0.403 nan 8.290 nan 0.000 0.408 131 A N -0.473 122.328 122.820 -0.030 0.000 1.908 131 A HA -0.014 4.307 4.320 0.001 0.000 0.218 131 A C 2.335 179.932 177.584 0.022 0.000 1.181 131 A CA 2.039 54.077 52.037 0.001 0.000 0.627 131 A CB -1.374 17.631 19.000 0.008 0.000 0.818 131 A HN 0.608 nan 8.150 nan 0.000 0.445 132 A N -0.915 121.910 122.820 0.008 0.000 1.969 132 A HA -0.105 4.216 4.320 0.001 0.000 0.218 132 A C 2.129 179.727 177.584 0.024 0.000 1.169 132 A CA 1.821 53.873 52.037 0.024 0.000 0.635 132 A CB -0.315 18.687 19.000 0.004 0.000 0.810 132 A HN 0.306 nan 8.150 nan 0.000 0.445 133 K N -0.519 119.884 120.400 0.006 0.000 2.025 133 K HA -0.064 4.257 4.320 0.001 0.000 0.207 133 K C 1.873 178.479 176.600 0.010 0.000 1.049 133 K CA 1.188 57.476 56.287 0.002 0.000 0.933 133 K CB -0.668 31.825 32.500 -0.011 0.000 0.714 133 K HN 0.402 nan 8.250 nan 0.000 0.438 134 L N 1.219 122.450 121.223 0.014 0.000 2.017 134 L HA -0.134 4.207 4.340 0.001 0.000 0.208 134 L C 2.092 178.984 176.870 0.037 0.000 1.073 134 L CA 1.967 56.821 54.840 0.022 0.000 0.745 134 L CB -1.117 40.956 42.059 0.023 0.000 0.894 134 L HN 0.159 nan 8.230 nan 0.000 0.432 135 T N -0.155 114.435 114.554 0.060 0.000 2.720 135 T HA -0.219 4.132 4.350 0.001 0.000 0.268 135 T C 1.890 176.622 174.700 0.054 0.000 1.037 135 T CA 1.422 63.577 62.100 0.091 0.000 1.144 135 T CB -0.556 68.414 68.868 0.171 0.000 0.864 135 T HN 0.509 nan 8.240 nan 0.000 0.444 136 A N 1.343 124.193 122.820 0.050 0.000 1.940 136 A HA -0.121 4.199 4.320 0.001 0.000 0.219 136 A C 2.369 179.954 177.584 0.002 0.000 1.176 136 A CA 1.704 53.758 52.037 0.030 0.000 0.631 136 A CB -0.490 18.525 19.000 0.025 0.000 0.814 136 A HN 0.356 nan 8.150 nan 0.000 0.446 137 R N -0.923 119.578 120.500 0.002 0.000 2.075 137 R HA -0.040 4.301 4.340 0.001 0.000 0.232 137 R C 2.048 178.342 176.300 -0.010 0.000 1.126 137 R CA 1.425 57.519 56.100 -0.009 0.000 0.963 137 R CB -0.502 29.797 30.300 -0.003 0.000 0.858 137 R HN 0.343 nan 8.270 nan 0.000 0.435 138 V N 0.594 120.517 119.914 0.016 0.000 2.343 138 V HA -0.255 3.866 4.120 0.001 0.000 0.247 138 V C 2.264 178.367 176.094 0.015 0.000 1.051 138 V CA 2.028 64.370 62.300 0.069 0.000 1.036 138 V CB -0.671 31.177 31.823 0.042 0.000 0.654 138 V HN 0.470 nan 8.190 nan 0.000 0.451 139 A N -0.571 122.186 122.820 -0.104 0.000 1.930 139 A HA -0.273 4.047 4.320 0.001 0.000 0.217 139 A C 2.164 179.709 177.584 -0.066 0.000 1.175 139 A CA 1.992 53.933 52.037 -0.161 0.000 0.627 139 A CB -0.515 18.383 19.000 -0.171 0.000 0.815 139 A HN 0.543 nan 8.150 nan 0.000 0.443 140 Q N -0.439 119.330 119.800 -0.053 0.000 2.061 140 Q HA -0.160 4.180 4.340 0.001 0.000 0.204 140 Q C 1.824 177.765 176.000 -0.099 0.000 0.984 140 Q CA 2.062 57.833 55.803 -0.055 0.000 0.846 140 Q CB -0.461 28.247 28.738 -0.050 0.000 0.902 140 Q HN 0.550 nan 8.270 nan 0.000 0.421 141 L N -1.162 119.958 121.223 -0.173 0.000 2.270 141 L HA 0.038 4.379 4.340 0.001 0.000 0.210 141 L C 0.852 177.434 176.870 -0.479 0.000 1.104 141 L CA 1.550 56.167 54.840 -0.371 0.000 0.804 141 L CB -0.129 41.587 42.059 -0.572 0.000 0.937 141 L HN 0.279 nan 8.230 nan 0.000 0.450 142 Y N -0.891 119.378 120.300 -0.052 0.000 2.500 142 Y HA 0.509 5.060 4.550 0.001 0.000 0.246 142 Y C 1.336 177.209 175.900 -0.044 0.000 1.146 142 Y CA -0.322 57.752 58.100 -0.044 0.000 1.230 142 Y CB -0.120 38.311 38.460 -0.049 0.000 1.214 142 Y HN 0.084 nan 8.280 nan 0.000 0.526 143 G N 0.391 109.226 108.800 0.059 0.000 2.451 143 G HA2 0.438 4.399 3.960 0.001 0.000 0.303 143 G HA3 0.438 4.399 3.960 0.001 0.000 0.303 143 G C -0.618 174.316 174.900 0.056 0.000 1.166 143 G CA -0.527 44.600 45.100 0.045 0.000 0.884 143 G HN 0.127 nan 8.290 nan 0.000 0.514 144 E N -0.244 120.001 120.200 0.076 0.000 2.277 144 E HA 0.301 4.652 4.350 0.001 0.000 0.274 144 E C -0.067 176.586 176.600 0.087 0.000 1.022 144 E CA -0.459 55.986 56.400 0.074 0.000 0.853 144 E CB 1.865 31.612 29.700 0.078 0.000 1.086 144 E HN 0.315 nan 8.360 nan 0.000 0.397 145 R N 2.535 123.083 120.500 0.080 0.000 2.368 145 R HA 0.295 4.636 4.340 0.001 0.000 0.302 145 R C -0.607 175.764 176.300 0.118 0.000 1.002 145 R CA -0.583 55.577 56.100 0.100 0.000 0.929 145 R CB 0.604 30.948 30.300 0.074 0.000 1.073 145 R HN 0.457 nan 8.270 nan 0.000 0.464 146 L N 4.790 126.114 121.223 0.169 0.000 2.418 146 L HA 0.002 4.342 4.340 0.001 0.000 0.274 146 L C 0.963 177.925 176.870 0.154 0.000 1.135 146 L CA -0.237 54.721 54.840 0.196 0.000 0.870 146 L CB 0.848 43.095 42.059 0.313 0.000 1.154 146 L HN 0.698 nan 8.230 nan 0.000 0.462 147 D N 1.655 122.112 120.400 0.095 0.000 2.104 147 D HA -0.216 4.424 4.640 0.001 0.000 0.194 147 D C 1.387 177.675 176.300 -0.021 0.000 0.994 147 D CA 1.582 55.604 54.000 0.037 0.000 0.830 147 D CB 0.179 40.992 40.800 0.021 0.000 0.959 147 D HN 0.655 nan 8.370 nan 0.000 0.452 148 D N -1.354 119.010 120.400 -0.060 0.000 2.264 148 D HA -0.094 4.546 4.640 0.001 0.000 0.208 148 D C -0.276 175.587 176.300 -0.729 0.000 0.966 148 D CA 0.515 54.293 54.000 -0.370 0.000 0.864 148 D CB 0.135 40.711 40.800 -0.374 0.000 0.933 148 D HN 0.076 nan 8.370 nan 0.000 0.499 149 F N -1.419 118.594 119.950 0.106 0.000 2.872 149 F HA 0.312 4.840 4.527 0.001 0.000 0.365 149 F C -1.896 173.997 175.800 0.156 0.000 1.296 149 F CA -1.753 56.344 58.000 0.162 0.000 1.199 149 F CB 1.862 41.023 39.000 0.269 0.000 1.687 149 F HN -0.226 nan 8.300 nan 0.000 0.604 150 P HA -0.261 nan 4.420 nan 0.000 0.217 150 P C 1.673 179.032 177.300 0.099 0.000 1.151 150 P CA 1.734 64.903 63.100 0.115 0.000 0.849 150 P CB 0.212 31.945 31.700 0.055 0.000 0.787 151 E N -1.192 119.051 120.200 0.071 0.000 2.331 151 E HA -0.187 4.163 4.350 0.001 0.000 0.199 151 E C -0.088 176.400 176.600 -0.186 0.000 1.008 151 E CA 1.129 57.474 56.400 -0.092 0.000 0.843 151 E CB -0.757 28.826 29.700 -0.196 0.000 0.761 151 E HN 0.309 nan 8.360 nan 0.000 0.507 152 Y N 0.066 120.431 120.300 0.109 0.000 2.446 152 Y HA 0.569 5.120 4.550 0.001 0.000 0.338 152 Y C 0.176 176.129 175.900 0.087 0.000 1.055 152 Y CA -1.098 57.053 58.100 0.084 0.000 1.101 152 Y CB 1.753 40.257 38.460 0.074 0.000 1.221 152 Y HN -0.081 nan 8.280 nan 0.000 0.460 153 I N 1.923 122.651 120.570 0.262 0.000 2.582 153 I HA 0.467 4.638 4.170 0.001 0.000 0.292 153 I C -1.083 175.141 176.117 0.178 0.000 1.066 153 I CA -0.594 60.810 61.300 0.173 0.000 1.053 153 I CB 0.922 38.986 38.000 0.106 0.000 1.241 153 I HN 0.627 nan 8.210 nan 0.000 0.421 154 C N 6.001 125.395 119.300 0.157 0.000 2.605 154 C HA 0.235 4.696 4.460 0.001 0.000 0.404 154 C C 0.303 175.409 174.990 0.194 0.000 1.284 154 C CA -0.357 58.767 59.018 0.177 0.000 2.199 154 C CB 0.007 27.843 27.740 0.160 0.000 2.647 154 C HN 0.610 nan 8.230 nan 0.000 0.604 155 F N 4.118 124.134 119.950 0.110 0.000 2.563 155 F HA 0.241 4.768 4.527 0.001 0.000 0.363 155 F C -1.711 174.177 175.800 0.146 0.000 1.123 155 F CA -1.326 56.742 58.000 0.113 0.000 1.307 155 F CB 0.280 39.338 39.000 0.096 0.000 1.115 155 F HN 0.459 nan 8.300 nan 0.000 0.592 156 P HA -0.005 nan 4.420 nan 0.000 0.261 156 P C -0.539 176.947 177.300 0.310 0.000 1.183 156 P CA 0.123 63.227 63.100 0.007 0.000 0.761 156 P CB 0.175 31.793 31.700 -0.137 0.000 0.785 157 T N 2.038 116.744 114.554 0.252 0.000 2.766 157 T HA 0.172 4.523 4.350 0.001 0.000 0.295 157 T C -1.786 173.002 174.700 0.146 0.000 1.024 157 T CA -1.369 60.874 62.100 0.238 0.000 1.018 157 T CB 0.057 68.988 68.868 0.105 0.000 1.002 157 T HN 0.140 nan 8.240 nan 0.000 0.532 158 P HA -0.075 nan 4.420 nan 0.000 0.217 158 P C 1.918 179.089 177.300 -0.216 0.000 1.151 158 P CA 0.772 63.538 63.100 -0.556 0.000 0.828 158 P CB -0.006 31.173 31.700 -0.869 0.000 0.788 159 Q N -0.346 119.375 119.800 -0.131 0.000 2.167 159 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 159 Q C 2.057 178.033 176.000 -0.040 0.000 0.970 159 Q CA 1.317 57.073 55.803 -0.077 0.000 0.855 159 Q CB -0.806 27.902 28.738 -0.051 0.000 0.911 159 Q HN 0.155 nan 8.270 nan 0.000 0.438 160 R N 1.239 121.733 120.500 -0.010 0.000 2.062 160 R HA 0.107 4.447 4.340 0.001 0.000 0.229 160 R C 2.340 178.602 176.300 -0.064 0.000 1.128 160 R CA 0.933 57.043 56.100 0.016 0.000 0.960 160 R CB -0.646 29.701 30.300 0.077 0.000 0.855 160 R HN 0.295 nan 8.270 nan 0.000 0.432 161 L N 0.018 121.187 121.223 -0.090 0.000 2.201 161 L HA -0.026 4.315 4.340 0.001 0.000 0.212 161 L C 2.228 179.015 176.870 -0.137 0.000 1.105 161 L CA 1.088 55.806 54.840 -0.204 0.000 0.775 161 L CB -0.413 41.642 42.059 -0.006 0.000 0.913 161 L HN 0.341 nan 8.230 nan 0.000 0.440 162 A N -0.177 122.594 122.820 -0.082 0.000 1.930 162 A HA -0.016 4.305 4.320 0.001 0.000 0.217 162 A C 1.894 179.440 177.584 -0.063 0.000 1.175 162 A CA 1.396 53.389 52.037 -0.073 0.000 0.627 162 A CB -0.389 18.559 19.000 -0.087 0.000 0.815 162 A HN 0.341 nan 8.150 nan 0.000 0.443 163 A N -0.719 122.068 122.820 -0.055 0.000 2.833 163 A HA 0.678 4.999 4.320 0.001 0.000 0.293 163 A C 0.608 178.186 177.584 -0.011 0.000 1.338 163 A CA 0.392 52.414 52.037 -0.025 0.000 0.959 163 A CB -0.989 18.007 19.000 -0.007 0.000 1.094 163 A HN 0.835 nan 8.150 nan 0.000 0.569 164 A N -0.192 122.591 122.820 -0.061 0.000 2.320 164 A HA 0.600 4.921 4.320 0.001 0.000 0.334 164 A C -0.645 176.946 177.584 0.011 0.000 1.147 164 A CA -0.524 51.490 52.037 -0.038 0.000 0.820 164 A CB 0.616 19.377 19.000 -0.399 0.000 1.218 164 A HN 0.334 nan 8.150 nan 0.000 0.482 165 D N 1.530 121.982 120.400 0.087 0.000 2.295 165 D HA 0.409 5.050 4.640 0.001 0.000 0.248 165 D C -1.746 174.592 176.300 0.064 0.000 1.154 165 D CA -1.653 52.386 54.000 0.065 0.000 0.857 165 D CB 1.226 42.068 40.800 0.071 0.000 1.117 165 D HN 0.093 nan 8.370 nan 0.000 0.468 166 P HA -0.219 nan 4.420 nan 0.000 0.216 166 P C 1.085 178.412 177.300 0.045 0.000 1.154 166 P CA 1.190 64.310 63.100 0.032 0.000 0.865 166 P CB 0.250 31.963 31.700 0.021 0.000 0.789 167 Q N -0.676 119.149 119.800 0.042 0.000 2.124 167 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 167 Q C 2.140 178.172 176.000 0.052 0.000 0.977 167 Q CA 1.910 57.736 55.803 0.039 0.000 0.850 167 Q CB -1.301 27.454 28.738 0.029 0.000 0.901 167 Q HN 0.152 nan 8.270 nan 0.000 0.429 168 A N -0.416 122.451 122.820 0.078 0.000 1.933 168 A HA -0.119 4.202 4.320 0.001 0.000 0.218 168 A C 1.997 179.656 177.584 0.123 0.000 1.175 168 A CA 1.182 53.277 52.037 0.097 0.000 0.628 168 A CB -0.553 18.538 19.000 0.151 0.000 0.814 168 A HN 0.414 nan 8.150 nan 0.000 0.444 169 L N -0.976 120.336 121.223 0.149 0.000 2.179 169 L HA -0.082 4.258 4.340 0.001 0.000 0.208 169 L C 2.521 179.437 176.870 0.076 0.000 1.096 169 L CA 1.401 56.325 54.840 0.142 0.000 0.779 169 L CB -0.291 41.832 42.059 0.108 0.000 0.922 169 L HN 0.455 nan 8.230 nan 0.000 0.443 170 K N 0.833 121.266 120.400 0.055 0.000 2.063 170 K HA -0.216 4.105 4.320 0.001 0.000 0.208 170 K C 2.068 178.684 176.600 0.026 0.000 1.048 170 K CA 1.512 57.819 56.287 0.034 0.000 0.928 170 K CB -0.099 32.416 32.500 0.026 0.000 0.713 170 K HN 0.263 nan 8.250 nan 0.000 0.442 171 A N 1.160 123.997 122.820 0.027 0.000 2.019 171 A HA -0.082 4.238 4.320 0.001 0.000 0.219 171 A C 1.980 179.571 177.584 0.012 0.000 1.164 171 A CA 1.061 53.107 52.037 0.015 0.000 0.644 171 A CB -0.496 18.510 19.000 0.011 0.000 0.805 171 A HN 0.353 nan 8.150 nan 0.000 0.449 172 L N -1.491 119.746 121.223 0.023 0.000 2.456 172 L HA 0.045 4.385 4.340 0.001 0.000 0.224 172 L C 1.462 178.339 176.870 0.011 0.000 1.148 172 L CA 0.785 55.635 54.840 0.017 0.000 0.825 172 L CB -0.346 41.735 42.059 0.037 0.000 0.937 172 L HN 0.620 nan 8.230 nan 0.000 0.450 173 G N 0.630 109.437 108.800 0.012 0.000 2.245 173 G HA2 -0.094 3.866 3.960 0.001 0.000 0.116 173 G HA3 -0.094 3.866 3.960 0.001 0.000 0.116 173 G C -0.216 174.686 174.900 0.004 0.000 1.054 173 G CA -0.038 45.063 45.100 0.003 0.000 0.728 173 G HN 0.229 nan 8.290 nan 0.000 0.483 174 M N -2.033 117.573 119.600 0.010 0.000 2.520 174 M HA 0.783 5.264 4.480 0.001 0.000 0.283 174 M C -3.128 173.177 176.300 0.009 0.000 1.237 174 M CA -2.177 53.129 55.300 0.009 0.000 0.885 174 M CB 1.459 34.071 32.600 0.020 0.000 1.727 174 M HN -0.110 nan 8.290 nan 0.000 0.468 175 P HA 0.060 nan 4.420 nan 0.000 0.271 175 P C 0.410 177.716 177.300 0.011 0.000 1.238 175 P CA -0.498 62.605 63.100 0.004 0.000 0.794 175 P CB 0.520 32.221 31.700 0.000 0.000 0.959 176 L N 1.135 122.363 121.223 0.009 0.000 2.056 176 L HA -0.128 4.213 4.340 0.001 0.000 0.207 176 L C 1.900 178.778 176.870 0.012 0.000 1.078 176 L CA 1.945 56.792 54.840 0.012 0.000 0.749 176 L CB -0.787 41.277 42.059 0.009 0.000 0.901 176 L HN 0.142 nan 8.230 nan 0.000 0.433 177 K N -0.187 120.219 120.400 0.009 0.000 2.044 177 K HA -0.243 4.077 4.320 0.001 0.000 0.210 177 K C 2.348 178.959 176.600 0.018 0.000 1.049 177 K CA 1.709 58.002 56.287 0.009 0.000 0.927 177 K CB -0.412 32.093 32.500 0.007 0.000 0.713 177 K HN 0.239 nan 8.250 nan 0.000 0.443 178 R N 0.637 121.150 120.500 0.021 0.000 2.081 178 R HA -0.060 4.281 4.340 0.001 0.000 0.235 178 R C 2.098 178.420 176.300 0.035 0.000 1.131 178 R CA 1.560 57.678 56.100 0.031 0.000 0.960 178 R CB -0.451 29.866 30.300 0.029 0.000 0.856 178 R HN 0.227 nan 8.270 nan 0.000 0.436 179 A N 0.144 122.982 122.820 0.030 0.000 2.015 179 A HA -0.124 4.197 4.320 0.001 0.000 0.219 179 A C 1.854 179.455 177.584 0.027 0.000 1.163 179 A CA 1.462 53.516 52.037 0.029 0.000 0.646 179 A CB -0.338 18.680 19.000 0.030 0.000 0.806 179 A HN 0.477 nan 8.150 nan 0.000 0.448 180 E N -0.235 119.980 120.200 0.026 0.000 2.107 180 E HA -0.036 4.315 4.350 0.001 0.000 0.191 180 E C 2.292 178.921 176.600 0.049 0.000 0.982 180 E CA 0.764 57.180 56.400 0.028 0.000 0.809 180 E CB -0.247 29.461 29.700 0.013 0.000 0.756 180 E HN 0.609 nan 8.360 nan 0.000 0.459 181 A N 1.166 124.015 122.820 0.048 0.000 1.940 181 A HA -0.179 4.142 4.320 0.001 0.000 0.219 181 A C 2.143 179.794 177.584 0.111 0.000 1.176 181 A CA 1.071 53.154 52.037 0.076 0.000 0.631 181 A CB -0.563 18.477 19.000 0.068 0.000 0.814 181 A HN 0.140 nan 8.150 nan 0.000 0.446 182 L N -0.820 120.452 121.223 0.081 0.000 2.027 182 L HA -0.141 4.200 4.340 0.001 0.000 0.206 182 L C 2.478 179.408 176.870 0.100 0.000 1.074 182 L CA 1.265 56.156 54.840 0.085 0.000 0.745 182 L CB -0.515 41.570 42.059 0.044 0.000 0.898 182 L HN 0.360 nan 8.230 nan 0.000 0.433 183 I N -0.811 119.794 120.570 0.059 0.000 2.286 183 I HA -0.332 3.839 4.170 0.001 0.000 0.248 183 I C 2.562 178.705 176.117 0.043 0.000 1.115 183 I CA 1.242 62.562 61.300 0.032 0.000 1.392 183 I CB -0.358 37.646 38.000 0.007 0.000 1.065 183 I HN 0.312 nan 8.210 nan 0.000 0.418 184 H N 0.810 119.862 119.070 -0.029 0.000 2.326 184 H HA -0.194 4.363 4.556 0.001 0.000 0.301 184 H C 1.980 177.260 175.328 -0.080 0.000 1.081 184 H CA 1.658 57.651 56.048 -0.091 0.000 1.334 184 H CB -0.046 29.640 29.762 -0.126 0.000 1.385 184 H HN 0.133 nan 8.280 nan 0.000 0.504 185 L N 0.480 121.768 121.223 0.107 0.000 2.042 185 L HA -0.124 4.217 4.340 0.001 0.000 0.210 185 L C 2.467 179.433 176.870 0.161 0.000 1.076 185 L CA 2.022 56.967 54.840 0.175 0.000 0.749 185 L CB -1.246 40.970 42.059 0.261 0.000 0.893 185 L HN 0.412 nan 8.230 nan 0.000 0.432 186 A N -0.701 122.225 122.820 0.177 0.000 1.908 186 A HA -0.274 4.046 4.320 0.001 0.000 0.218 186 A C 2.105 179.588 177.584 -0.169 0.000 1.181 186 A CA 2.208 54.236 52.037 -0.015 0.000 0.627 186 A CB -1.002 18.014 19.000 0.026 0.000 0.818 186 A HN 0.681 nan 8.150 nan 0.000 0.445 187 N N 0.019 118.618 118.700 -0.168 0.000 2.084 187 N HA -0.052 4.689 4.740 0.001 0.000 0.190 187 N C 1.978 177.352 175.510 -0.226 0.000 1.030 187 N CA 1.274 54.196 53.050 -0.213 0.000 0.849 187 N CB -0.304 38.028 38.487 -0.259 0.000 1.012 187 N HN 0.475 nan 8.380 nan 0.000 0.423 188 A N 1.052 123.700 122.820 -0.288 0.000 1.940 188 A HA -0.113 4.208 4.320 0.001 0.000 0.219 188 A C 2.291 179.847 177.584 -0.046 0.000 1.176 188 A CA 1.864 53.799 52.037 -0.170 0.000 0.631 188 A CB -1.004 17.934 19.000 -0.104 0.000 0.814 188 A HN 0.370 nan 8.150 nan 0.000 0.446 189 A N -0.305 122.475 122.820 -0.066 0.000 1.902 189 A HA -0.056 4.264 4.320 0.001 0.000 0.217 189 A C 2.179 179.682 177.584 -0.136 0.000 1.181 189 A CA 1.529 53.503 52.037 -0.106 0.000 0.623 189 A CB -0.592 18.189 19.000 -0.365 0.000 0.818 189 A HN 0.487 nan 8.150 nan 0.000 0.443 190 L N -0.826 120.296 121.223 -0.168 0.000 2.046 190 L HA -0.185 4.155 4.340 0.001 0.000 0.208 190 L C 2.466 179.289 176.870 -0.078 0.000 1.077 190 L CA 1.607 56.371 54.840 -0.128 0.000 0.747 190 L CB -0.578 41.404 42.059 -0.128 0.000 0.896 190 L HN 0.471 nan 8.230 nan 0.000 0.432 191 E N -0.264 119.892 120.200 -0.072 0.000 2.347 191 E HA -0.045 4.305 4.350 0.001 0.000 0.196 191 E C 1.283 177.875 176.600 -0.013 0.000 1.008 191 E CA 0.551 56.924 56.400 -0.044 0.000 0.852 191 E CB 0.060 29.727 29.700 -0.055 0.000 0.783 191 E HN 0.588 nan 8.360 nan 0.000 0.505 192 G N 0.923 109.724 108.800 0.002 0.000 2.132 192 G HA2 -0.251 3.710 3.960 0.001 0.000 0.228 192 G HA3 -0.251 3.710 3.960 0.001 0.000 0.228 192 G C 0.855 175.794 174.900 0.065 0.000 1.000 192 G CA 0.552 45.672 45.100 0.032 0.000 0.693 192 G HN 0.262 nan 8.290 nan 0.000 0.515 193 T N -0.454 114.148 114.554 0.080 0.000 3.081 193 T HA 0.273 4.623 4.350 0.001 0.000 0.250 193 T C 0.745 175.594 174.700 0.248 0.000 1.100 193 T CA 0.760 62.946 62.100 0.145 0.000 1.038 193 T CB 0.125 69.062 68.868 0.117 0.000 0.962 193 T HN 0.384 nan 8.240 nan 0.000 0.516 194 L N 3.388 124.748 121.223 0.230 0.000 2.264 194 L HA 0.442 4.782 4.340 0.001 0.000 0.287 194 L C -2.628 174.422 176.870 0.300 0.000 1.039 194 L CA -2.523 52.484 54.840 0.279 0.000 0.829 194 L CB 0.778 42.995 42.059 0.264 0.000 1.211 194 L HN -0.210 nan 8.230 nan 0.000 0.427 195 P HA 0.039 nan 4.420 nan 0.000 0.261 195 P C 0.270 177.858 177.300 0.480 0.000 1.183 195 P CA 0.210 63.497 63.100 0.312 0.000 0.761 195 P CB 0.442 32.264 31.700 0.204 0.000 0.785 196 M N 0.573 120.342 119.600 0.281 0.000 2.509 196 M HA 0.084 4.564 4.480 0.001 0.000 0.250 196 M C 0.888 177.322 176.300 0.224 0.000 1.132 196 M CA 0.775 56.249 55.300 0.290 0.000 1.080 196 M CB -0.464 32.245 32.600 0.181 0.000 1.408 196 M HN 0.285 nan 8.290 nan 0.000 0.484 197 T N 0.161 114.762 114.554 0.078 0.000 2.916 197 T HA 0.539 4.889 4.350 0.001 0.000 0.292 197 T C -0.553 173.923 174.700 -0.373 0.000 1.055 197 T CA -0.690 61.381 62.100 -0.048 0.000 1.009 197 T CB 1.803 70.636 68.868 -0.058 0.000 1.118 197 T HN 0.163 nan 8.240 nan 0.000 0.497 198 I N 5.513 125.847 120.570 -0.393 0.000 2.741 198 I HA 0.240 4.411 4.170 0.001 0.000 0.288 198 I C -1.704 174.056 176.117 -0.595 0.000 1.192 198 I CA -1.429 59.467 61.300 -0.673 0.000 1.426 198 I CB 0.902 38.744 38.000 -0.263 0.000 1.367 198 I HN 0.536 nan 8.210 nan 0.000 0.563 199 P HA 0.182 nan 4.420 nan 0.000 0.278 199 P C 0.378 177.497 177.300 -0.302 0.000 1.258 199 P CA -0.430 62.378 63.100 -0.488 0.000 0.811 199 P CB 1.073 32.436 31.700 -0.560 0.000 1.063 200 G N 0.370 109.053 108.800 -0.195 0.000 2.422 200 G HA2 -0.148 3.813 3.960 0.001 0.000 0.218 200 G HA3 -0.148 3.813 3.960 0.001 0.000 0.218 200 G C 0.477 175.311 174.900 -0.111 0.000 1.140 200 G CA 0.559 45.581 45.100 -0.130 0.000 0.775 200 G HN 0.584 nan 8.290 nan 0.000 0.545 201 D N 0.456 120.787 120.400 -0.115 0.000 2.460 201 D HA 0.311 4.951 4.640 0.001 0.000 0.268 201 D C 1.569 177.824 176.300 -0.074 0.000 1.153 201 D CA -0.448 53.507 54.000 -0.076 0.000 0.929 201 D CB 1.198 41.968 40.800 -0.051 0.000 1.015 201 D HN -0.048 nan 8.370 nan 0.000 0.502 202 V N 2.654 122.527 119.914 -0.067 0.000 2.324 202 V HA -0.249 3.871 4.120 0.001 0.000 0.250 202 V C 2.408 178.556 176.094 0.089 0.000 1.060 202 V CA 2.067 64.373 62.300 0.010 0.000 1.042 202 V CB -0.366 31.493 31.823 0.060 0.000 0.650 202 V HN 0.585 nan 8.190 nan 0.000 0.450 203 E N -0.628 119.600 120.200 0.047 0.000 2.058 203 E HA -0.298 4.052 4.350 0.001 0.000 0.194 203 E C 2.361 178.993 176.600 0.054 0.000 0.997 203 E CA 1.498 57.929 56.400 0.051 0.000 0.801 203 E CB -0.126 29.589 29.700 0.025 0.000 0.746 203 E HN 0.505 nan 8.360 nan 0.000 0.450 204 Q N 0.180 120.000 119.800 0.032 0.000 2.046 204 Q HA -0.118 4.223 4.340 0.001 0.000 0.200 204 Q C 2.101 178.133 176.000 0.054 0.000 0.975 204 Q CA 1.622 57.443 55.803 0.031 0.000 0.836 204 Q CB -0.438 28.305 28.738 0.009 0.000 0.896 204 Q HN 0.379 nan 8.270 nan 0.000 0.428 205 A N 0.475 123.333 122.820 0.064 0.000 1.940 205 A HA -0.184 4.137 4.320 0.001 0.000 0.219 205 A C 2.186 179.904 177.584 0.223 0.000 1.176 205 A CA 1.742 53.858 52.037 0.133 0.000 0.631 205 A CB -0.535 18.501 19.000 0.060 0.000 0.814 205 A HN 0.413 nan 8.150 nan 0.000 0.446 206 M N -1.201 118.536 119.600 0.227 0.000 2.229 206 M HA -0.121 4.359 4.480 0.001 0.000 0.264 206 M C 2.254 178.584 176.300 0.050 0.000 1.063 206 M CA 1.748 57.134 55.300 0.143 0.000 1.114 206 M CB -0.284 32.391 32.600 0.126 0.000 1.387 206 M HN 0.476 nan 8.290 nan 0.000 0.420 207 K N 0.061 120.495 120.400 0.056 0.000 2.057 207 K HA -0.123 4.197 4.320 0.001 0.000 0.207 207 K C 1.732 178.347 176.600 0.026 0.000 1.049 207 K CA 1.693 58.003 56.287 0.038 0.000 0.931 207 K CB 0.012 32.537 32.500 0.042 0.000 0.714 207 K HN 0.206 nan 8.250 nan 0.000 0.440 208 T N 1.889 116.459 114.554 0.028 0.000 2.788 208 T HA -0.098 4.252 4.350 0.001 0.000 0.268 208 T C 1.713 176.354 174.700 -0.099 0.000 1.044 208 T CA 1.058 63.172 62.100 0.024 0.000 1.139 208 T CB -0.070 68.827 68.868 0.048 0.000 0.867 208 T HN 0.168 nan 8.240 nan 0.000 0.454 209 L N 0.705 121.797 121.223 -0.218 0.000 2.141 209 L HA -0.099 4.241 4.340 0.001 0.000 0.209 209 L C 2.711 179.399 176.870 -0.303 0.000 1.094 209 L CA 1.297 55.810 54.840 -0.546 0.000 0.763 209 L CB -0.569 41.255 42.059 -0.391 0.000 0.908 209 L HN 0.335 nan 8.230 nan 0.000 0.437 210 Q N -0.660 119.085 119.800 -0.091 0.000 2.437 210 Q HA -0.139 4.202 4.340 0.001 0.000 0.210 210 Q C 2.021 178.064 176.000 0.071 0.000 0.972 210 Q CA 1.651 57.456 55.803 0.003 0.000 0.903 210 Q CB -0.040 28.711 28.738 0.022 0.000 0.967 210 Q HN 0.622 nan 8.270 nan 0.000 0.486 211 T N -2.252 112.373 114.554 0.118 0.000 3.055 211 T HA 0.003 4.354 4.350 0.001 0.000 0.265 211 T C 0.450 175.316 174.700 0.276 0.000 1.111 211 T CA -0.128 62.079 62.100 0.178 0.000 1.118 211 T CB -0.064 68.921 68.868 0.194 0.000 0.909 211 T HN -0.101 nan 8.240 nan 0.000 0.501 212 F N 3.899 123.852 119.950 0.005 0.000 2.553 212 F HA 0.350 4.878 4.527 0.001 0.000 0.356 212 F C -1.818 173.910 175.800 -0.120 0.000 1.142 212 F CA -3.001 54.976 58.000 -0.039 0.000 1.322 212 F CB 0.087 39.121 39.000 0.056 0.000 1.126 212 F HN 0.052 nan 8.300 nan 0.000 0.599 213 P HA 0.228 nan 4.420 nan 0.000 0.280 213 P C 0.498 177.796 177.300 -0.002 0.000 1.244 213 P CA 0.355 63.391 63.100 -0.107 0.000 0.784 213 P CB 1.323 32.878 31.700 -0.242 0.000 0.913 214 G N 2.947 111.764 108.800 0.027 0.000 2.199 214 G HA2 -0.226 3.735 3.960 0.001 0.000 0.254 214 G HA3 -0.226 3.735 3.960 0.001 0.000 0.254 214 G C 0.062 175.012 174.900 0.084 0.000 0.982 214 G CA -0.201 44.931 45.100 0.054 0.000 0.632 214 G HN 0.531 nan 8.290 nan 0.000 0.529 215 I N 2.206 122.832 120.570 0.094 0.000 2.330 215 I HA 0.547 4.717 4.170 0.001 0.000 0.286 215 I C 1.175 177.338 176.117 0.076 0.000 1.025 215 I CA -0.179 61.171 61.300 0.083 0.000 1.197 215 I CB 1.090 39.121 38.000 0.052 0.000 1.358 215 I HN 0.174 nan 8.210 nan 0.000 0.467 216 G N 4.447 113.310 108.800 0.105 0.000 2.583 216 G HA2 0.254 4.214 3.960 0.001 0.000 0.280 216 G HA3 0.254 4.214 3.960 0.001 0.000 0.280 216 G C 0.714 175.678 174.900 0.107 0.000 1.376 216 G CA -0.467 44.697 45.100 0.107 0.000 1.043 216 G HN 0.624 nan 8.290 nan 0.000 0.538 217 R N -1.624 118.948 120.500 0.120 0.000 2.092 217 R HA -0.092 4.249 4.340 0.001 0.000 0.231 217 R C 2.114 178.488 176.300 0.123 0.000 1.119 217 R CA 1.481 57.644 56.100 0.105 0.000 0.970 217 R CB -0.291 30.074 30.300 0.108 0.000 0.864 217 R HN 0.642 nan 8.270 nan 0.000 0.440 218 W N 1.029 122.363 121.300 0.057 0.000 2.354 218 W HA -0.135 4.526 4.660 0.001 0.000 0.315 218 W C 1.880 178.464 176.519 0.108 0.000 1.206 218 W CA 2.180 59.569 57.345 0.074 0.000 1.290 218 W CB -0.598 28.896 29.460 0.056 0.000 1.152 218 W HN -0.047 nan 8.180 nan 0.000 0.489 219 T N 0.613 115.223 114.554 0.094 0.000 2.788 219 T HA -0.182 4.168 4.350 0.001 0.000 0.268 219 T C 1.897 176.522 174.700 -0.124 0.000 1.044 219 T CA 1.834 63.898 62.100 -0.059 0.000 1.139 219 T CB -0.886 68.062 68.868 0.132 0.000 0.867 219 T HN 0.264 nan 8.240 nan 0.000 0.454 220 A N 2.037 124.806 122.820 -0.086 0.000 1.873 220 A HA -0.099 4.221 4.320 0.001 0.000 0.215 220 A C 2.184 179.697 177.584 -0.118 0.000 1.186 220 A CA 1.583 53.562 52.037 -0.097 0.000 0.616 220 A CB -0.774 18.189 19.000 -0.062 0.000 0.823 220 A HN 0.588 nan 8.150 nan 0.000 0.442 221 N N -1.726 116.894 118.700 -0.133 0.000 2.039 221 N HA -0.208 4.533 4.740 0.001 0.000 0.193 221 N C 1.832 177.209 175.510 -0.221 0.000 1.044 221 N CA 1.641 54.604 53.050 -0.145 0.000 0.847 221 N CB -0.362 38.053 38.487 -0.121 0.000 1.030 221 N HN 0.535 nan 8.380 nan 0.000 0.422 222 Y N 1.237 121.239 120.300 -0.497 0.000 2.151 222 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 222 Y C 2.151 177.843 175.900 -0.346 0.000 1.166 222 Y CA 1.353 59.154 58.100 -0.499 0.000 1.163 222 Y CB -0.694 37.219 38.460 -0.911 0.000 0.974 222 Y HN 0.081 nan 8.280 nan 0.000 0.511 223 F N 0.388 120.028 119.950 -0.516 0.000 2.134 223 F HA -0.131 4.397 4.527 0.002 0.000 0.299 223 F C 2.295 177.665 175.800 -0.717 0.000 1.097 223 F CA 1.703 59.342 58.000 -0.601 0.000 1.264 223 F CB -0.894 37.789 39.000 -0.530 0.000 1.001 223 F HN 0.040 nan 8.300 nan 0.000 0.479 224 A N 0.522 122.893 122.820 -0.748 0.000 1.933 224 A HA -0.146 4.175 4.320 0.001 0.000 0.218 224 A C 2.303 179.626 177.584 -0.436 0.000 1.175 224 A CA 1.677 53.288 52.037 -0.711 0.000 0.628 224 A CB -1.195 17.689 19.000 -0.192 0.000 0.814 224 A HN 0.594 nan 8.150 nan 0.000 0.444 225 L N -1.335 119.639 121.223 -0.415 0.000 2.072 225 L HA -0.109 4.232 4.340 0.001 0.000 0.205 225 L C 2.639 179.258 176.870 -0.417 0.000 1.079 225 L CA 1.212 55.845 54.840 -0.344 0.000 0.752 225 L CB -0.158 41.725 42.059 -0.295 0.000 0.906 225 L HN 0.250 nan 8.230 nan 0.000 0.436 226 R N -0.644 119.500 120.500 -0.593 0.000 2.087 226 R HA 0.105 4.446 4.340 0.001 0.000 0.216 226 R C 2.127 178.110 176.300 -0.528 0.000 1.114 226 R CA 1.085 56.862 56.100 -0.537 0.000 1.002 226 R CB -0.975 28.932 30.300 -0.655 0.000 0.903 226 R HN 0.448 nan 8.270 nan 0.000 0.445 227 G N -0.355 107.950 108.800 -0.825 0.000 2.448 227 G HA2 -0.176 3.785 3.960 0.001 0.000 0.218 227 G HA3 -0.176 3.785 3.960 0.001 0.000 0.218 227 G C 0.677 175.240 174.900 -0.561 0.000 1.135 227 G CA 0.204 44.764 45.100 -0.901 0.000 0.784 227 G HN 0.273 nan 8.290 nan 0.000 0.543 228 W N -0.834 120.125 121.300 -0.567 0.000 2.975 228 W HA 0.338 4.998 4.660 0.001 0.000 0.316 228 W C 0.755 177.120 176.519 -0.257 0.000 1.131 228 W CA -0.464 56.673 57.345 -0.347 0.000 1.624 228 W CB -0.063 29.216 29.460 -0.301 0.000 1.038 228 W HN 0.237 nan 8.180 nan 0.000 0.571 229 Q N -0.683 119.059 119.800 -0.097 0.000 2.478 229 Q HA -0.151 4.190 4.340 0.001 0.000 0.286 229 Q C 0.187 176.143 176.000 -0.074 0.000 1.299 229 Q CA 0.956 56.683 55.803 -0.126 0.000 0.826 229 Q CB -2.151 26.527 28.738 -0.100 0.000 1.199 229 Q HN 0.138 nan 8.270 nan 0.000 0.451 230 A N 0.562 123.356 122.820 -0.043 0.000 2.491 230 A HA 0.251 4.572 4.320 0.001 0.000 0.261 230 A C 0.977 178.522 177.584 -0.065 0.000 1.101 230 A CA -0.096 51.938 52.037 -0.005 0.000 0.772 230 A CB 0.434 19.465 19.000 0.052 0.000 1.043 230 A HN 0.173 nan 8.150 nan 0.000 0.501 231 K N 1.348 121.742 120.400 -0.009 0.000 2.400 231 K HA 0.007 4.327 4.320 0.001 0.000 0.194 231 K C -0.114 176.525 176.600 0.066 0.000 1.033 231 K CA 0.639 56.936 56.287 0.017 0.000 1.021 231 K CB 0.224 32.916 32.500 0.321 0.000 0.808 231 K HN 0.722 nan 8.250 nan 0.000 0.505 232 D N 1.046 121.458 120.400 0.020 0.000 3.008 232 D HA 0.051 4.691 4.640 0.001 0.000 0.312 232 D C -1.155 175.170 176.300 0.042 0.000 1.361 232 D CA -0.367 53.647 54.000 0.024 0.000 0.858 232 D CB 0.233 40.999 40.800 -0.057 0.000 1.098 232 D HN -0.121 nan 8.370 nan 0.000 0.482 233 V N -1.060 118.875 119.914 0.036 0.000 2.588 233 V HA 0.690 4.810 4.120 0.001 0.000 0.304 233 V C -0.933 175.214 176.094 0.088 0.000 1.042 233 V CA -0.873 61.457 62.300 0.050 0.000 0.877 233 V CB 1.463 33.281 31.823 -0.009 0.000 0.996 233 V HN -0.026 nan 8.190 nan 0.000 0.425 234 F N 4.611 124.545 119.950 -0.027 0.000 2.457 234 F HA 0.834 5.362 4.527 0.001 0.000 0.330 234 F C -0.270 175.511 175.800 -0.033 0.000 1.069 234 F CA -1.251 56.727 58.000 -0.036 0.000 1.009 234 F CB 2.131 41.145 39.000 0.024 0.000 1.276 234 F HN 0.492 nan 8.300 nan 0.000 0.492 235 L N 5.677 126.597 121.223 -0.505 0.000 2.556 235 L HA 0.365 4.705 4.340 0.001 0.000 0.243 235 L C -1.763 175.091 176.870 -0.026 0.000 1.331 235 L CA -1.562 53.176 54.840 -0.170 0.000 0.927 235 L CB 0.775 42.758 42.059 -0.125 0.000 1.219 235 L HN 0.333 nan 8.230 nan 0.000 0.490 236 P HA -0.119 nan 4.420 nan 0.000 0.225 236 P C 0.259 177.656 177.300 0.161 0.000 1.148 236 P CA 1.129 64.335 63.100 0.176 0.000 0.779 236 P CB 0.539 32.342 31.700 0.172 0.000 0.780 237 D N -0.338 120.197 120.400 0.225 0.000 2.350 237 D HA 0.002 4.642 4.640 0.001 0.000 0.213 237 D C 0.403 176.847 176.300 0.240 0.000 1.031 237 D CA 0.204 54.344 54.000 0.233 0.000 0.861 237 D CB -0.200 40.770 40.800 0.283 0.000 0.926 237 D HN 0.243 nan 8.370 nan 0.000 0.520 238 D N -0.321 120.283 120.400 0.339 0.000 2.423 238 D HA -0.146 4.494 4.640 0.001 0.000 0.238 238 D C 1.144 177.558 176.300 0.190 0.000 1.142 238 D CA -0.059 54.144 54.000 0.338 0.000 0.884 238 D CB 0.813 41.935 40.800 0.537 0.000 1.199 238 D HN -0.105 nan 8.370 nan 0.000 0.438 239 Y N 3.659 123.940 120.300 -0.031 0.000 2.089 239 Y HA -0.161 4.390 4.550 0.001 0.000 0.282 239 Y C 1.706 177.631 175.900 0.040 0.000 1.139 239 Y CA 1.518 59.589 58.100 -0.048 0.000 1.123 239 Y CB -0.654 37.717 38.460 -0.147 0.000 0.980 239 Y HN 0.525 nan 8.280 nan 0.000 0.493 240 L N 0.135 121.284 121.223 -0.124 0.000 2.083 240 L HA -0.186 4.154 4.340 0.001 0.000 0.209 240 L C 2.177 179.099 176.870 0.087 0.000 1.083 240 L CA 1.478 56.228 54.840 -0.149 0.000 0.752 240 L CB -0.982 41.011 42.059 -0.110 0.000 0.899 240 L HN 0.336 nan 8.230 nan 0.000 0.433 241 I N -0.264 120.473 120.570 0.278 0.000 2.226 241 I HA -0.288 3.883 4.170 0.001 0.000 0.245 241 I C 2.379 178.717 176.117 0.368 0.000 1.100 241 I CA 1.352 62.867 61.300 0.359 0.000 1.374 241 I CB -1.011 37.151 38.000 0.269 0.000 1.057 241 I HN 0.363 nan 8.210 nan 0.000 0.413 242 K N 0.146 120.661 120.400 0.192 0.000 2.211 242 K HA -0.204 4.116 4.320 0.001 0.000 0.203 242 K C 1.951 178.626 176.600 0.125 0.000 1.050 242 K CA 0.847 57.234 56.287 0.167 0.000 0.945 242 K CB -0.119 32.431 32.500 0.084 0.000 0.732 242 K HN 0.383 nan 8.250 nan 0.000 0.451 243 Q N 0.426 120.227 119.800 0.002 0.000 2.378 243 Q HA -0.038 4.303 4.340 0.001 0.000 0.205 243 Q C 1.588 177.624 176.000 0.061 0.000 0.954 243 Q CA 0.597 56.369 55.803 -0.052 0.000 0.901 243 Q CB 0.402 28.992 28.738 -0.246 0.000 0.981 243 Q HN 0.078 nan 8.270 nan 0.000 0.483 244 R N -0.839 119.769 120.500 0.179 0.000 2.223 244 R HA 0.077 4.417 4.340 0.001 0.000 0.198 244 R C -0.211 176.122 176.300 0.056 0.000 0.984 244 R CA 0.394 56.598 56.100 0.173 0.000 1.018 244 R CB 0.526 30.955 30.300 0.216 0.000 0.945 244 R HN 0.116 nan 8.270 nan 0.000 0.479 245 F N 1.740 121.801 119.950 0.186 0.000 2.438 245 F HA 0.367 4.895 4.527 0.001 0.000 0.315 245 F C -2.161 173.682 175.800 0.072 0.000 1.258 245 F CA -2.938 55.143 58.000 0.136 0.000 1.180 245 F CB 0.874 39.955 39.000 0.136 0.000 1.412 245 F HN -0.281 nan 8.300 nan 0.000 0.544 246 P HA 0.086 nan 4.420 nan 0.000 0.261 246 P C 0.987 178.345 177.300 0.097 0.000 1.183 246 P CA 1.128 64.284 63.100 0.094 0.000 0.761 246 P CB 0.577 32.302 31.700 0.041 0.000 0.785 247 G N 2.425 111.277 108.800 0.087 0.000 2.168 247 G HA2 -0.310 3.650 3.960 0.001 0.000 0.263 247 G HA3 -0.310 3.650 3.960 0.001 0.000 0.263 247 G C 0.131 175.084 174.900 0.088 0.000 0.977 247 G CA -0.066 45.080 45.100 0.075 0.000 0.659 247 G HN 0.463 nan 8.290 nan 0.000 0.533 248 M N 1.676 121.349 119.600 0.122 0.000 2.318 248 M HA 0.446 4.926 4.480 0.001 0.000 0.347 248 M C 1.050 177.402 176.300 0.087 0.000 1.175 248 M CA -0.071 55.299 55.300 0.117 0.000 1.075 248 M CB 1.468 34.171 32.600 0.171 0.000 1.614 248 M HN 0.343 nan 8.290 nan 0.000 0.456 249 T N -0.202 114.390 114.554 0.065 0.000 2.904 249 T HA 0.306 4.657 4.350 0.001 0.000 0.290 249 T C -2.157 172.566 174.700 0.038 0.000 1.018 249 T CA -1.671 60.460 62.100 0.051 0.000 1.075 249 T CB 0.911 69.806 68.868 0.045 0.000 0.986 249 T HN 0.363 nan 8.240 nan 0.000 0.523 250 P HA -0.251 nan 4.420 nan 0.000 0.218 250 P C 1.660 178.976 177.300 0.028 0.000 1.165 250 P CA 2.262 65.387 63.100 0.042 0.000 0.922 250 P CB -0.306 31.429 31.700 0.059 0.000 0.794 251 A N -1.160 121.678 122.820 0.029 0.000 2.070 251 A HA -0.243 4.078 4.320 0.001 0.000 0.220 251 A C 2.181 179.772 177.584 0.012 0.000 1.159 251 A CA 1.470 53.520 52.037 0.021 0.000 0.656 251 A CB -1.005 18.009 19.000 0.022 0.000 0.800 251 A HN 0.271 nan 8.150 nan 0.000 0.453 252 Q N -0.431 119.380 119.800 0.018 0.000 2.020 252 Q HA -0.048 4.293 4.340 0.001 0.000 0.198 252 Q C 2.045 178.050 176.000 0.008 0.000 0.974 252 Q CA 1.394 57.217 55.803 0.032 0.000 0.829 252 Q CB -0.307 28.466 28.738 0.058 0.000 0.894 252 Q HN 0.719 nan 8.270 nan 0.000 0.433 253 I N 0.838 121.358 120.570 -0.083 0.000 2.151 253 I HA -0.343 3.828 4.170 0.001 0.000 0.243 253 I C 2.727 178.712 176.117 -0.221 0.000 1.080 253 I CA 1.462 62.569 61.300 -0.321 0.000 1.339 253 I CB -0.420 37.318 38.000 -0.437 0.000 1.039 253 I HN 0.206 nan 8.210 nan 0.000 0.409 254 R N 1.229 121.675 120.500 -0.090 0.000 2.083 254 R HA -0.214 4.127 4.340 0.001 0.000 0.237 254 R C 2.566 178.820 176.300 -0.077 0.000 1.137 254 R CA 1.639 57.707 56.100 -0.053 0.000 0.951 254 R CB -0.338 29.970 30.300 0.013 0.000 0.851 254 R HN 0.210 nan 8.270 nan 0.000 0.434 255 R N -0.665 119.808 120.500 -0.045 0.000 2.096 255 R HA -0.190 4.151 4.340 0.001 0.000 0.235 255 R C 2.106 178.351 176.300 -0.091 0.000 1.127 255 R CA 1.715 57.781 56.100 -0.057 0.000 0.968 255 R CB -0.468 29.813 30.300 -0.032 0.000 0.861 255 R HN 0.350 nan 8.270 nan 0.000 0.440 256 Y N 0.791 120.980 120.300 -0.185 0.000 2.145 256 Y HA -0.190 4.361 4.550 0.001 0.000 0.286 256 Y C 2.145 177.781 175.900 -0.439 0.000 1.145 256 Y CA 1.575 59.541 58.100 -0.222 0.000 1.148 256 Y CB -0.560 37.870 38.460 -0.051 0.000 0.981 256 Y HN 0.144 nan 8.280 nan 0.000 0.507 257 A N 0.238 122.940 122.820 -0.197 0.000 2.084 257 A HA -0.249 4.071 4.320 0.001 0.000 0.221 257 A C 2.022 179.460 177.584 -0.244 0.000 1.161 257 A CA 1.890 53.701 52.037 -0.377 0.000 0.653 257 A CB -0.751 17.745 19.000 -0.840 0.000 0.802 257 A HN 0.688 nan 8.150 nan 0.000 0.457 258 E N -0.281 119.778 120.200 -0.234 0.000 2.160 258 E HA -0.256 4.095 4.350 0.001 0.000 0.195 258 E C 2.097 178.568 176.600 -0.215 0.000 0.991 258 E CA 1.314 57.611 56.400 -0.172 0.000 0.810 258 E CB -0.273 29.336 29.700 -0.153 0.000 0.742 258 E HN 0.869 nan 8.360 nan 0.000 0.466 259 R N 0.398 120.650 120.500 -0.413 0.000 2.293 259 R HA -0.114 4.226 4.340 0.001 0.000 0.219 259 R C 1.004 177.133 176.300 -0.285 0.000 1.091 259 R CA 0.860 56.705 56.100 -0.425 0.000 1.004 259 R CB -0.149 29.766 30.300 -0.641 0.000 0.865 259 R HN 0.229 nan 8.270 nan 0.000 0.469 260 W N 2.140 123.431 121.300 -0.014 0.000 3.316 260 W HA 0.294 4.955 4.660 0.001 0.000 0.327 260 W C 0.254 176.785 176.519 0.021 0.000 1.232 260 W CA -1.115 56.255 57.345 0.043 0.000 1.805 260 W CB -0.149 29.360 29.460 0.081 0.000 1.090 260 W HN 0.018 nan 8.180 nan 0.000 0.654 261 K N 3.158 123.621 120.400 0.104 0.000 2.485 261 K HA -0.052 4.269 4.320 0.001 0.000 0.277 261 K C -1.468 175.040 176.600 -0.152 0.000 0.990 261 K CA -0.304 55.962 56.287 -0.035 0.000 0.994 261 K CB 1.106 33.562 32.500 -0.075 0.000 0.906 261 K HN -0.185 nan 8.250 nan 0.000 0.488 262 P HA 0.127 nan 4.420 nan 0.000 0.257 262 P C -1.093 175.814 177.300 -0.655 0.000 1.737 262 P CA -0.218 62.542 63.100 -0.566 0.000 1.130 262 P CB -0.253 31.024 31.700 -0.705 0.000 1.572 263 W N -0.096 121.296 121.300 0.154 0.000 2.390 263 W HA 0.435 5.096 4.660 0.001 0.000 0.397 263 W C 1.601 178.235 176.519 0.192 0.000 0.839 263 W CA -0.661 56.809 57.345 0.208 0.000 2.576 263 W CB 0.340 29.933 29.460 0.221 0.000 1.346 263 W HN -0.121 nan 8.180 nan 0.000 0.708 264 R N -0.024 120.654 120.500 0.298 0.000 2.159 264 R HA -0.128 4.213 4.340 0.001 0.000 0.237 264 R C 1.987 178.412 176.300 0.209 0.000 1.131 264 R CA 1.622 57.909 56.100 0.313 0.000 0.982 264 R CB -0.081 30.400 30.300 0.300 0.000 0.868 264 R HN 0.088 nan 8.270 nan 0.000 0.453 265 S N -0.351 115.388 115.700 0.065 0.000 2.383 265 S HA -0.118 4.353 4.470 0.001 0.000 0.227 265 S C 1.401 175.856 174.600 -0.241 0.000 1.026 265 S CA 1.069 59.172 58.200 -0.162 0.000 0.981 265 S CB -0.190 62.837 63.200 -0.288 0.000 0.818 265 S HN 0.331 nan 8.310 nan 0.000 0.472 266 Y N 1.648 121.931 120.300 -0.028 0.000 2.263 266 Y HA 0.051 4.602 4.550 0.001 0.000 0.292 266 Y C 2.603 178.430 175.900 -0.121 0.000 1.130 266 Y CA 0.432 58.464 58.100 -0.114 0.000 1.179 266 Y CB -0.827 37.591 38.460 -0.069 0.000 0.998 266 Y HN 0.252 nan 8.280 nan 0.000 0.532 267 A N -0.042 122.781 122.820 0.006 0.000 1.902 267 A HA -0.180 4.141 4.320 0.001 0.000 0.217 267 A C 2.197 179.597 177.584 -0.307 0.000 1.181 267 A CA 1.592 53.420 52.037 -0.349 0.000 0.623 267 A CB -1.115 17.410 19.000 -0.792 0.000 0.818 267 A HN 0.428 nan 8.150 nan 0.000 0.443 268 L N -0.071 121.035 121.223 -0.195 0.000 1.990 268 L HA -0.183 4.157 4.340 0.001 0.000 0.213 268 L C 2.283 178.780 176.870 -0.622 0.000 1.072 268 L CA 2.013 56.527 54.840 -0.544 0.000 0.755 268 L CB -0.571 41.005 42.059 -0.805 0.000 0.889 268 L HN 0.404 nan 8.230 nan 0.000 0.432 269 L N -1.320 119.642 121.223 -0.436 0.000 2.083 269 L HA -0.250 4.090 4.340 0.001 0.000 0.209 269 L C 2.490 179.307 176.870 -0.089 0.000 1.083 269 L CA 1.487 56.209 54.840 -0.196 0.000 0.752 269 L CB -0.714 41.187 42.059 -0.264 0.000 0.899 269 L HN 0.416 nan 8.230 nan 0.000 0.433 270 H N -0.693 118.257 119.070 -0.200 0.000 2.389 270 H HA -0.093 4.463 4.556 0.001 0.000 0.299 270 H C 2.305 177.534 175.328 -0.165 0.000 1.081 270 H CA 1.457 57.387 56.048 -0.195 0.000 1.345 270 H CB 0.141 29.727 29.762 -0.293 0.000 1.393 270 H HN 0.220 nan 8.280 nan 0.000 0.520 271 I N -0.737 119.709 120.570 -0.207 0.000 2.252 271 I HA -0.282 3.889 4.170 0.001 0.000 0.245 271 I C 1.723 177.849 176.117 0.015 0.000 1.102 271 I CA 0.578 61.668 61.300 -0.349 0.000 1.385 271 I CB -0.172 37.493 38.000 -0.559 0.000 1.064 271 I HN 0.413 nan 8.210 nan 0.000 0.414 272 W N 0.690 121.977 121.300 -0.022 0.000 2.338 272 W HA -0.203 4.457 4.660 0.001 0.000 0.304 272 W C 1.725 178.156 176.519 -0.148 0.000 1.212 272 W CA 0.991 58.321 57.345 -0.025 0.000 1.264 272 W CB -1.028 28.508 29.460 0.127 0.000 1.142 272 W HN 0.186 nan 8.180 nan 0.000 0.512 273 Y N -0.468 120.014 120.300 0.304 0.000 2.718 273 Y HA 0.212 4.762 4.550 0.001 0.000 0.322 273 Y C 0.227 176.224 175.900 0.162 0.000 1.122 273 Y CA 0.223 58.472 58.100 0.247 0.000 1.348 273 Y CB -0.356 38.295 38.460 0.318 0.000 1.174 273 Y HN -0.393 nan 8.280 nan 0.000 0.523 274 T N -0.255 114.418 114.554 0.199 0.000 2.912 274 T HA 0.096 4.447 4.350 0.001 0.000 0.326 274 T C 0.972 175.777 174.700 0.175 0.000 1.080 274 T CA -0.465 61.752 62.100 0.195 0.000 1.000 274 T CB 1.334 70.335 68.868 0.222 0.000 1.008 274 T HN 0.141 nan 8.240 nan 0.000 0.473 275 E N 3.615 123.896 120.200 0.136 0.000 2.065 275 E HA -0.132 4.218 4.350 0.001 0.000 0.201 275 E C 1.823 178.484 176.600 0.102 0.000 1.016 275 E CA 1.946 58.404 56.400 0.097 0.000 0.818 275 E CB -0.269 29.479 29.700 0.079 0.000 0.749 275 E HN 0.756 nan 8.360 nan 0.000 0.453 276 G N -1.126 107.743 108.800 0.114 0.000 3.936 276 G HA2 0.095 4.055 3.960 0.001 0.000 0.296 276 G HA3 0.095 4.055 3.960 0.001 0.000 0.296 276 G C -0.786 174.174 174.900 0.101 0.000 1.121 276 G CA -0.581 44.570 45.100 0.085 0.000 0.899 276 G HN 0.185 nan 8.290 nan 0.000 0.542 277 W N 2.359 123.650 121.300 -0.015 0.000 2.158 277 W HA 0.468 5.129 4.660 0.001 0.000 0.339 277 W C 0.420 176.883 176.519 -0.093 0.000 1.294 277 W CA 0.003 57.327 57.345 -0.036 0.000 1.231 277 W CB 0.679 30.123 29.460 -0.026 0.000 1.143 277 W HN 0.333 nan 8.180 nan 0.000 0.571 278 Q N 6.112 125.250 119.800 -1.104 0.000 2.391 278 Q HA 0.403 4.743 4.340 0.001 0.000 0.279 278 Q C -2.740 172.256 176.000 -1.675 0.000 1.028 278 Q CA -2.233 52.923 55.803 -1.079 0.000 0.836 278 Q CB 1.968 30.417 28.738 -0.482 0.000 1.414 278 Q HN 0.222 nan 8.270 nan 0.000 0.397 279 P HA -0.087 nan 4.420 nan 0.000 0.267 279 P C -0.610 176.481 177.300 -0.349 0.000 1.201 279 P CA 0.190 62.841 63.100 -0.748 0.000 0.775 279 P CB 0.454 31.921 31.700 -0.390 0.000 0.854 280 D N 1.809 122.184 120.400 -0.042 0.000 2.533 280 D HA -0.047 4.594 4.640 0.001 0.000 0.236 280 D C 0.656 176.937 176.300 -0.031 0.000 1.137 280 D CA 0.688 54.672 54.000 -0.026 0.000 0.867 280 D CB 0.415 41.251 40.800 0.059 0.000 1.170 280 D HN 0.354 nan 8.370 nan 0.000 0.474 281 E N 0.952 121.116 120.200 -0.060 0.000 1.795 281 E HA 0.281 4.631 4.350 0.001 0.000 0.261 281 E C -0.305 176.283 176.600 -0.020 0.000 1.238 281 E CA 0.033 56.407 56.400 -0.044 0.000 1.001 281 E CB 0.422 30.092 29.700 -0.051 0.000 1.065 281 E HN 0.406 nan 8.360 nan 0.000 0.418 282 A N 0.000 122.817 122.820 -0.004 0.000 2.254 282 A HA 0.000 4.321 4.320 0.001 0.000 0.244 282 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 282 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486