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 3oi1_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 0.000 176.091 176.300 -0.348 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.671 32.600 0.118 0.000 1.302 2 K N 1.627 121.549 120.400 -0.796 0.000 4.462 2 K HA -0.102 4.218 4.320 0.000 0.000 0.278 2 K C 0.695 176.831 176.600 -0.773 0.000 0.789 2 K CA 0.783 56.419 56.287 -1.086 0.000 0.765 2 K CB -1.804 30.387 32.500 -0.516 0.000 1.839 2 K HN 0.522 nan 8.250 nan 0.000 0.418 3 G N 0.988 109.178 108.800 -1.018 0.000 2.621 3 G HA2 0.654 4.614 3.960 0.000 0.000 0.271 3 G HA3 0.654 4.614 3.960 0.000 0.000 0.271 3 G C -0.225 174.577 174.900 -0.162 0.000 1.236 3 G CA -0.474 44.453 45.100 -0.289 0.000 0.958 3 G HN 0.503 nan 8.290 nan 0.000 0.512 4 I N -1.314 119.242 120.570 -0.023 0.000 2.573 4 I HA 0.099 4.269 4.170 0.000 0.000 0.298 4 I C -0.947 175.126 176.117 -0.073 0.000 1.836 4 I CA -0.732 60.541 61.300 -0.045 0.000 1.009 4 I CB 0.901 38.889 38.000 -0.021 0.000 1.590 4 I HN 0.397 nan 8.210 nan 0.000 0.532 5 L N 6.012 127.111 121.223 -0.207 0.000 2.439 5 L HA 0.876 5.216 4.340 0.000 0.000 0.261 5 L C 0.671 177.312 176.870 -0.381 0.000 1.153 5 L CA -0.218 54.477 54.840 -0.241 0.000 0.808 5 L CB 1.051 42.958 42.059 -0.253 0.000 1.126 5 L HN 0.757 nan 8.230 nan 0.000 0.460 6 G N -0.004 108.794 108.800 -0.004 0.000 2.576 6 G HA2 0.466 4.426 3.960 0.000 0.000 0.290 6 G HA3 0.466 4.426 3.960 0.000 0.000 0.290 6 G C -2.014 173.129 174.900 0.405 0.000 1.442 6 G CA -0.415 44.815 45.100 0.217 0.000 0.792 6 G HN 0.473 nan 8.290 nan 0.000 0.491 7 V N 0.019 120.129 119.914 0.326 0.000 2.487 7 V HA 0.737 4.857 4.120 0.000 0.000 0.298 7 V C 0.172 176.317 176.094 0.086 0.000 1.028 7 V CA -0.991 61.402 62.300 0.156 0.000 0.860 7 V CB 1.348 33.213 31.823 0.071 0.000 0.991 7 V HN 0.915 nan 8.190 nan 0.000 0.427 8 K N 4.549 124.978 120.400 0.049 0.000 2.447 8 K HA 0.174 4.494 4.320 0.000 0.000 0.281 8 K C 0.697 177.305 176.600 0.013 0.000 1.031 8 K CA 0.672 56.972 56.287 0.021 0.000 1.019 8 K CB 1.458 33.962 32.500 0.006 0.000 0.918 8 K HN 0.989 nan 8.250 nan 0.000 0.476 9 V N 1.627 121.547 119.914 0.010 0.000 3.263 9 V HA 0.411 4.531 4.120 0.000 0.000 0.248 9 V C 0.581 176.672 176.094 -0.005 0.000 1.145 9 V CA 1.242 63.545 62.300 0.005 0.000 1.107 9 V CB -0.288 31.541 31.823 0.010 0.000 0.797 9 V HN 1.029 nan 8.190 nan 0.000 0.467 10 G N 0.538 109.332 108.800 -0.009 0.000 2.368 10 G HA2 0.334 4.294 3.960 0.000 0.000 0.302 10 G HA3 0.334 4.294 3.960 0.000 0.000 0.302 10 G C -1.064 173.824 174.900 -0.021 0.000 1.329 10 G CA -0.422 44.668 45.100 -0.015 0.000 0.935 10 G HN 0.934 nan 8.290 nan 0.000 0.590 11 M N -1.036 118.549 119.600 -0.026 0.000 2.761 11 M HA 0.965 5.445 4.480 0.000 0.000 0.305 11 M C -0.159 176.118 176.300 -0.038 0.000 1.235 11 M CA -0.730 54.549 55.300 -0.034 0.000 0.850 11 M CB 2.212 34.789 32.600 -0.038 0.000 1.744 11 M HN 1.200 nan 8.290 nan 0.000 0.480 12 T N -1.292 113.231 114.554 -0.051 0.000 2.700 12 T HA 0.507 4.857 4.350 0.000 0.000 0.307 12 T C -1.150 173.491 174.700 -0.098 0.000 1.580 12 T CA -1.350 60.711 62.100 -0.065 0.000 0.992 12 T CB 1.496 70.331 68.868 -0.056 0.000 1.577 12 T HN 1.006 nan 8.240 nan 0.000 0.496 13 R N 0.454 120.868 120.500 -0.144 0.000 2.691 13 R HA 0.930 5.270 4.340 0.000 0.000 0.259 13 R C -0.166 175.952 176.300 -0.303 0.000 1.048 13 R CA -1.099 54.861 56.100 -0.233 0.000 1.086 13 R CB 1.085 31.205 30.300 -0.300 0.000 1.166 13 R HN 0.890 nan 8.270 nan 0.000 0.526 14 I N -3.158 117.182 120.570 -0.383 0.000 3.466 14 I HA 0.632 4.802 4.170 0.000 0.000 0.311 14 I C -1.404 174.366 176.117 -0.577 0.000 1.155 14 I CA -1.521 59.556 61.300 -0.372 0.000 0.959 14 I CB 1.993 39.920 38.000 -0.122 0.000 1.332 14 I HN 0.441 nan 8.210 nan 0.000 0.483 15 F N 0.456 120.404 119.950 -0.003 0.000 2.546 15 F HA 0.692 5.219 4.527 0.000 0.000 0.320 15 F C -0.079 175.720 175.800 -0.002 0.000 1.076 15 F CA -0.586 57.413 58.000 -0.002 0.000 0.928 15 F CB 1.929 40.928 39.000 -0.002 0.000 1.189 15 F HN 0.232 nan 8.300 nan 0.000 0.465 16 R N 1.913 122.526 120.500 0.189 0.000 2.500 16 R HA 0.243 4.583 4.340 0.000 0.000 0.299 16 R C -0.655 175.696 176.300 0.085 0.000 1.038 16 R CA -0.418 55.743 56.100 0.101 0.000 0.903 16 R CB 1.603 31.935 30.300 0.053 0.000 1.177 16 R HN 0.901 nan 8.270 nan 0.000 0.455 17 D N 1.429 121.869 120.400 0.066 0.000 4.570 17 D HA -0.270 4.370 4.640 0.000 0.000 0.219 17 D C -0.279 176.052 176.300 0.050 0.000 0.595 17 D CA 2.300 56.327 54.000 0.045 0.000 1.484 17 D CB -0.466 40.355 40.800 0.035 0.000 0.932 17 D HN 0.622 nan 8.370 nan 0.000 0.407 18 D N -0.354 120.083 120.400 0.062 0.000 3.007 18 D HA 0.237 4.877 4.640 0.000 0.000 0.363 18 D C -0.719 175.643 176.300 0.103 0.000 1.474 18 D CA -0.144 53.892 54.000 0.060 0.000 0.767 18 D CB 0.259 41.071 40.800 0.021 0.000 1.227 18 D HN 0.539 nan 8.370 nan 0.000 0.471 19 R N -1.029 119.565 120.500 0.156 0.000 2.771 19 R HA 0.874 5.214 4.340 0.000 0.000 0.274 19 R C -0.889 175.535 176.300 0.207 0.000 0.987 19 R CA -1.041 55.154 56.100 0.158 0.000 0.908 19 R CB 1.548 31.895 30.300 0.077 0.000 1.213 19 R HN -0.104 nan 8.270 nan 0.000 0.468 20 A N 1.741 124.641 122.820 0.133 0.000 2.310 20 A HA 0.570 4.890 4.320 0.000 0.000 0.299 20 A C -0.026 177.475 177.584 -0.140 0.000 1.147 20 A CA -0.697 51.261 52.037 -0.132 0.000 0.818 20 A CB 1.059 19.963 19.000 -0.160 0.000 1.096 20 A HN 0.705 nan 8.150 nan 0.000 0.495 21 V N 0.499 120.282 119.914 -0.217 0.000 2.443 21 V HA 0.611 4.731 4.120 0.000 0.000 0.293 21 V C -2.854 173.151 176.094 -0.148 0.000 1.021 21 V CA -2.455 59.764 62.300 -0.135 0.000 0.848 21 V CB 1.451 33.215 31.823 -0.098 0.000 0.998 21 V HN 0.719 nan 8.190 nan 0.000 0.424 22 P HA 0.314 nan 4.420 nan 0.000 0.271 22 P C -0.397 176.854 177.300 -0.082 0.000 1.226 22 P CA 0.203 63.246 63.100 -0.096 0.000 0.765 22 P CB 1.561 33.220 31.700 -0.069 0.000 0.835 23 V N 0.997 120.862 119.914 -0.082 0.000 2.789 23 V HA 0.745 4.865 4.120 0.000 0.000 0.311 23 V C -0.666 175.394 176.094 -0.057 0.000 1.073 23 V CA -0.594 61.665 62.300 -0.068 0.000 0.921 23 V CB 2.075 33.857 31.823 -0.068 0.000 1.009 23 V HN 0.548 nan 8.190 nan 0.000 0.426 24 T N 3.417 117.941 114.554 -0.050 0.000 2.855 24 T HA 0.675 5.025 4.350 0.000 0.000 0.281 24 T C -0.803 173.875 174.700 -0.037 0.000 1.007 24 T CA -0.385 61.691 62.100 -0.041 0.000 1.009 24 T CB 1.412 70.256 68.868 -0.039 0.000 0.983 24 T HN 0.966 nan 8.240 nan 0.000 0.455 25 V N 6.896 126.794 119.914 -0.026 0.000 2.318 25 V HA 0.397 4.517 4.120 0.000 0.000 0.271 25 V C 0.116 176.207 176.094 -0.005 0.000 1.030 25 V CA -0.884 61.406 62.300 -0.017 0.000 0.844 25 V CB 0.620 32.437 31.823 -0.010 0.000 1.015 25 V HN 0.731 nan 8.190 nan 0.000 0.460 26 I N 5.580 126.146 120.570 -0.006 0.000 2.440 26 I HA 0.377 4.547 4.170 0.000 0.000 0.294 26 I C -0.089 176.050 176.117 0.037 0.000 0.995 26 I CA -0.401 60.908 61.300 0.014 0.000 1.306 26 I CB 1.573 39.572 38.000 -0.002 0.000 1.407 26 I HN 0.481 nan 8.210 nan 0.000 0.501 27 L N 5.846 127.112 121.223 0.072 0.000 2.262 27 L HA 0.616 4.956 4.340 0.000 0.000 0.288 27 L C 0.140 177.099 176.870 0.148 0.000 1.035 27 L CA -0.268 54.632 54.840 0.099 0.000 0.820 27 L CB 1.037 43.160 42.059 0.106 0.000 1.204 27 L HN 0.753 nan 8.230 nan 0.000 0.424 28 A N 4.835 127.702 122.820 0.080 0.000 3.056 28 A HA 0.585 4.905 4.320 0.000 0.000 0.328 28 A C 0.712 178.263 177.584 -0.054 0.000 1.233 28 A CA -0.068 51.956 52.037 -0.022 0.000 0.965 28 A CB -0.277 18.711 19.000 -0.020 0.000 1.123 28 A HN 0.843 nan 8.150 nan 0.000 0.502 29 G N 1.573 110.414 108.800 0.069 0.000 2.855 29 G HA2 0.307 4.267 3.960 0.000 0.000 0.248 29 G HA3 0.307 4.267 3.960 0.000 0.000 0.248 29 G C -2.503 172.389 174.900 -0.013 0.000 1.243 29 G CA -0.707 44.473 45.100 0.133 0.000 0.881 29 G HN 0.415 nan 8.290 nan 0.000 0.598 30 P HA 0.171 nan 4.420 nan 0.000 0.264 30 P C -0.320 176.962 177.300 -0.030 0.000 1.236 30 P CA -0.223 62.871 63.100 -0.009 0.000 0.811 30 P CB 0.183 31.892 31.700 0.016 0.000 0.840 31 C N 7.921 127.159 119.300 -0.103 0.000 2.394 31 C HA 0.311 4.771 4.460 0.000 0.000 0.362 31 C C -1.881 173.070 174.990 -0.066 0.000 1.268 31 C CA -1.197 57.754 59.018 -0.112 0.000 1.828 31 C CB 0.312 27.940 27.740 -0.187 0.000 2.442 31 C HN 0.461 nan 8.230 nan 0.000 0.549 32 P HA 0.118 nan 4.420 nan 0.000 0.253 32 P C -0.022 177.196 177.300 -0.137 0.000 1.667 32 P CA -0.107 62.937 63.100 -0.093 0.000 1.118 32 P CB 0.581 32.242 31.700 -0.065 0.000 1.595 33 V N 5.197 125.012 119.914 -0.165 0.000 2.707 33 V HA -0.123 3.997 4.120 0.000 0.000 0.291 33 V C 1.170 177.074 176.094 -0.317 0.000 1.002 33 V CA 1.291 63.473 62.300 -0.196 0.000 1.200 33 V CB -0.096 31.596 31.823 -0.218 0.000 0.854 33 V HN 0.415 nan 8.190 nan 0.000 0.462 34 V N 5.298 125.124 119.914 -0.146 0.000 3.645 34 V HA 0.434 4.554 4.120 0.000 0.000 0.275 34 V C 0.386 176.563 176.094 0.138 0.000 1.356 34 V CA 1.201 63.459 62.300 -0.069 0.000 1.051 34 V CB 0.120 31.950 31.823 0.012 0.000 0.828 34 V HN 1.004 nan 8.190 nan 0.000 0.441 35 Q N 0.886 120.747 119.800 0.101 0.000 2.352 35 Q HA 0.499 4.839 4.340 0.000 0.000 0.270 35 Q C -1.448 174.598 176.000 0.076 0.000 1.006 35 Q CA -0.690 55.199 55.803 0.144 0.000 0.880 35 Q CB 1.965 30.782 28.738 0.131 0.000 1.392 35 Q HN 0.524 nan 8.270 nan 0.000 0.401 36 R N 2.530 123.069 120.500 0.065 0.000 2.445 36 R HA 0.544 4.884 4.340 0.000 0.000 0.308 36 R C -0.751 175.523 176.300 -0.044 0.000 0.961 36 R CA -0.761 55.339 56.100 0.001 0.000 0.862 36 R CB 1.676 31.976 30.300 0.000 0.000 1.144 36 R HN 0.417 nan 8.270 nan 0.000 0.447 37 R N 2.212 122.657 120.500 -0.092 0.000 2.247 37 R HA 0.234 4.574 4.340 0.000 0.000 0.329 37 R C -0.566 175.601 176.300 -0.221 0.000 1.014 37 R CA -0.464 55.508 56.100 -0.214 0.000 0.907 37 R CB 1.443 31.509 30.300 -0.389 0.000 1.146 37 R HN 0.477 nan 8.270 nan 0.000 0.499 38 T N 4.462 118.914 114.554 -0.171 0.000 2.889 38 T HA 0.122 4.472 4.350 0.000 0.000 0.291 38 T C -1.389 173.232 174.700 -0.132 0.000 0.995 38 T CA -1.555 60.472 62.100 -0.121 0.000 1.092 38 T CB 1.372 70.191 68.868 -0.082 0.000 0.954 38 T HN 0.254 nan 8.240 nan 0.000 0.506 39 P HA -0.162 nan 4.420 nan 0.000 0.216 39 P C 1.304 178.575 177.300 -0.047 0.000 1.154 39 P CA 1.310 64.381 63.100 -0.049 0.000 0.865 39 P CB 0.222 31.912 31.700 -0.016 0.000 0.789 40 E N -0.246 119.927 120.200 -0.045 0.000 2.153 40 E HA -0.164 4.186 4.350 0.000 0.000 0.194 40 E C 1.881 178.456 176.600 -0.043 0.000 0.988 40 E CA 1.092 57.471 56.400 -0.036 0.000 0.811 40 E CB -0.133 29.548 29.700 -0.032 0.000 0.746 40 E HN 0.423 nan 8.360 nan 0.000 0.466 41 K N 0.252 120.613 120.400 -0.065 0.000 2.159 41 K HA 0.016 4.336 4.320 0.000 0.000 0.210 41 K C 1.703 178.254 176.600 -0.082 0.000 1.026 41 K CA 0.663 56.911 56.287 -0.066 0.000 0.959 41 K CB 0.240 32.696 32.500 -0.073 0.000 0.890 41 K HN -0.043 nan 8.250 nan 0.000 0.459 42 D N -1.002 119.305 120.400 -0.156 0.000 2.333 42 D HA 0.040 4.680 4.640 0.000 0.000 0.208 42 D C 1.064 177.254 176.300 -0.182 0.000 0.984 42 D CA 1.081 54.948 54.000 -0.221 0.000 0.873 42 D CB 1.180 41.708 40.800 -0.454 0.000 0.935 42 D HN 0.543 nan 8.370 nan 0.000 0.521 43 G N 0.681 109.400 108.800 -0.134 0.000 2.308 43 G HA2 -0.258 3.702 3.960 0.000 0.000 0.221 43 G HA3 -0.258 3.702 3.960 0.000 0.000 0.221 43 G C 0.317 175.267 174.900 0.084 0.000 1.032 43 G CA 0.373 45.480 45.100 0.011 0.000 0.623 43 G HN 0.406 nan 8.290 nan 0.000 0.506 44 Y N -0.388 119.921 120.300 0.014 0.000 2.833 44 Y HA 0.859 5.409 4.550 0.000 0.000 0.323 44 Y C 0.193 176.101 175.900 0.014 0.000 1.220 44 Y CA -0.774 57.335 58.100 0.016 0.000 1.174 44 Y CB 0.364 38.836 38.460 0.020 0.000 1.404 44 Y HN 0.043 nan 8.280 nan 0.000 0.607 45 T N 1.329 116.000 114.554 0.195 0.000 2.833 45 T HA 0.808 5.158 4.350 0.000 0.000 0.297 45 T C -0.843 173.966 174.700 0.181 0.000 1.015 45 T CA -0.335 61.815 62.100 0.082 0.000 0.963 45 T CB 0.483 69.388 68.868 0.061 0.000 0.955 45 T HN 0.980 nan 8.240 nan 0.000 0.449 46 A N 2.747 125.638 122.820 0.117 0.000 2.588 46 A HA 0.903 5.223 4.320 0.000 0.000 0.290 46 A C -1.515 176.103 177.584 0.056 0.000 1.136 46 A CA -0.682 51.455 52.037 0.166 0.000 0.681 46 A CB 1.452 20.667 19.000 0.359 0.000 1.282 46 A HN 0.574 nan 8.150 nan 0.000 0.421 47 V N 0.962 120.914 119.914 0.063 0.000 2.588 47 V HA 0.435 4.555 4.120 0.000 0.000 0.304 47 V C -0.185 175.948 176.094 0.066 0.000 1.042 47 V CA -0.354 61.948 62.300 0.003 0.000 0.877 47 V CB 1.658 33.399 31.823 -0.137 0.000 0.996 47 V HN 0.896 nan 8.190 nan 0.000 0.425 48 Q N 4.785 124.616 119.800 0.052 0.000 2.441 48 Q HA 0.332 4.672 4.340 0.000 0.000 0.234 48 Q C -1.035 174.988 176.000 0.038 0.000 1.078 48 Q CA -0.649 55.194 55.803 0.066 0.000 0.907 48 Q CB 0.582 29.366 28.738 0.077 0.000 1.269 48 Q HN 0.489 nan 8.270 nan 0.000 0.502 49 L N 2.932 124.184 121.223 0.048 0.000 2.397 49 L HA 0.429 4.769 4.340 0.000 0.000 0.271 49 L C 0.949 177.843 176.870 0.040 0.000 1.148 49 L CA 0.510 55.364 54.840 0.023 0.000 0.825 49 L CB 0.648 42.720 42.059 0.020 0.000 1.117 49 L HN 0.692 nan 8.230 nan 0.000 0.456 50 G N 1.342 110.162 108.800 0.034 0.000 2.511 50 G HA2 0.502 4.462 3.960 0.000 0.000 0.316 50 G HA3 0.502 4.462 3.960 0.000 0.000 0.316 50 G C -0.776 174.222 174.900 0.164 0.000 1.210 50 G CA -0.071 45.081 45.100 0.088 0.000 0.969 50 G HN 0.412 nan 8.290 nan 0.000 0.492 51 F N -0.969 118.988 119.950 0.011 0.000 3.218 51 F HA 0.584 5.111 4.527 0.000 0.000 0.197 51 F C 0.106 175.910 175.800 0.008 0.000 1.585 51 F CA -1.344 56.662 58.000 0.011 0.000 0.982 51 F CB -0.321 38.690 39.000 0.017 0.000 1.909 51 F HN 0.282 nan 8.300 nan 0.000 0.262 52 L N 2.698 123.861 121.223 -0.100 0.000 2.554 52 L HA 0.026 4.366 4.340 0.000 0.000 0.293 52 L C -2.087 174.758 176.870 -0.042 0.000 1.252 52 L CA -0.178 54.517 54.840 -0.243 0.000 0.862 52 L CB -0.328 41.434 42.059 -0.494 0.000 1.113 52 L HN 0.309 nan 8.230 nan 0.000 0.510 53 P HA 0.102 nan 4.420 nan 0.000 0.341 53 P C -1.394 175.899 177.300 -0.011 0.000 1.349 53 P CA -0.748 62.356 63.100 0.006 0.000 0.830 53 P CB 0.069 31.781 31.700 0.020 0.000 1.986 54 Q N -0.175 119.623 119.800 -0.003 0.000 3.095 54 Q HA -0.236 4.104 4.340 0.000 0.000 0.057 54 Q C -1.400 174.596 176.000 -0.007 0.000 1.633 54 Q CA 0.888 56.688 55.803 -0.004 0.000 0.309 54 Q CB -1.941 26.792 28.738 -0.008 0.000 0.603 54 Q HN 0.304 nan 8.270 nan 0.000 0.328 55 N N 3.734 122.434 118.700 0.000 0.000 2.549 55 N HA 0.317 5.057 4.740 0.000 0.000 0.290 55 N C -2.909 172.603 175.510 0.004 0.000 1.122 55 N CA -1.433 51.617 53.050 0.000 0.000 0.885 55 N CB 1.871 40.360 38.487 0.003 0.000 1.455 55 N HN 0.376 nan 8.380 nan 0.000 0.521 56 P HA 0.037 nan 4.420 nan 0.000 0.252 56 P C -0.152 177.151 177.300 0.005 0.000 1.635 56 P CA 0.013 63.114 63.100 0.003 0.000 1.206 56 P CB 0.056 31.756 31.700 0.000 0.000 1.911 57 K N 1.687 122.092 120.400 0.008 0.000 2.938 57 K HA -0.251 4.069 4.320 0.000 0.000 0.250 57 K C -0.353 176.252 176.600 0.008 0.000 0.939 57 K CA 0.606 56.899 56.287 0.009 0.000 0.694 57 K CB -1.544 30.962 32.500 0.009 0.000 1.267 57 K HN 0.352 nan 8.250 nan 0.000 0.483 58 R N -0.097 120.407 120.500 0.006 0.000 3.247 58 R HA 0.151 4.491 4.340 0.000 0.000 0.212 58 R C 0.893 177.199 176.300 0.009 0.000 1.604 58 R CA 0.365 56.468 56.100 0.006 0.000 1.279 58 R CB 0.478 30.780 30.300 0.003 0.000 1.277 58 R HN 0.164 nan 8.270 nan 0.000 0.669 59 V N 1.496 121.416 119.914 0.010 0.000 3.283 59 V HA -0.087 4.033 4.120 0.000 0.000 0.265 59 V C 0.633 176.733 176.094 0.010 0.000 1.672 59 V CA 0.753 63.060 62.300 0.013 0.000 1.020 59 V CB -0.222 31.611 31.823 0.017 0.000 0.854 59 V HN 0.962 nan 8.190 nan 0.000 0.408 60 N N 2.780 121.485 118.700 0.007 0.000 2.217 60 N HA -0.467 4.273 4.740 0.000 0.000 0.149 60 N C 1.293 176.804 175.510 0.002 0.000 0.269 60 N CA 2.883 55.935 53.050 0.004 0.000 1.535 60 N CB -1.057 37.432 38.487 0.004 0.000 1.260 60 N HN 0.649 nan 8.380 nan 0.000 0.415 61 R N -0.952 119.549 120.500 0.001 0.000 2.637 61 R HA 0.269 4.609 4.340 0.000 0.000 0.262 61 R C -2.043 174.253 176.300 -0.006 0.000 0.959 61 R CA -0.076 56.022 56.100 -0.005 0.000 1.061 61 R CB -0.083 30.213 30.300 -0.006 0.000 1.610 61 R HN 0.337 nan 8.270 nan 0.000 0.548 62 P HA 0.043 nan 4.420 nan 0.000 0.254 62 P C 0.766 178.074 177.300 0.013 0.000 1.631 62 P CA 0.031 63.136 63.100 0.008 0.000 0.861 62 P CB 0.233 31.943 31.700 0.016 0.000 1.663 63 L N 0.637 121.864 121.223 0.006 0.000 1.943 63 L HA -0.144 4.196 4.340 0.000 0.000 0.215 63 L C 1.490 178.375 176.870 0.025 0.000 1.074 63 L CA 1.522 56.370 54.840 0.014 0.000 0.759 63 L CB -0.533 41.530 42.059 0.006 0.000 0.888 63 L HN 0.102 nan 8.230 nan 0.000 0.433 64 K N 0.545 120.942 120.400 -0.006 0.000 3.213 64 K HA -0.211 4.109 4.320 0.000 0.000 0.266 64 K C 0.430 177.108 176.600 0.130 0.000 0.911 64 K CA 0.535 56.819 56.287 -0.005 0.000 0.684 64 K CB -1.691 30.804 32.500 -0.008 0.000 1.402 64 K HN 0.633 nan 8.250 nan 0.000 0.465 65 G N 1.122 109.999 108.800 0.128 0.000 3.518 65 G HA2 -0.018 3.942 3.960 0.000 0.000 0.273 65 G HA3 -0.018 3.942 3.960 0.000 0.000 0.273 65 G C 0.371 175.407 174.900 0.227 0.000 1.199 65 G CA 0.087 45.286 45.100 0.164 0.000 0.899 65 G HN 0.796 nan 8.290 nan 0.000 0.533 66 H N -1.775 117.336 119.070 0.068 0.000 3.792 66 H HA 0.523 5.079 4.556 0.000 0.000 0.216 66 H C -0.926 174.445 175.328 0.071 0.000 1.525 66 H CA -0.595 55.475 56.048 0.036 0.000 1.309 66 H CB -0.516 29.240 29.762 -0.010 0.000 1.540 66 H HN 0.175 nan 8.280 nan 0.000 0.711 67 F N -0.172 119.783 119.950 0.008 0.000 2.635 67 F HA 0.381 4.908 4.527 0.000 0.000 0.314 67 F C 0.662 176.453 175.800 -0.015 0.000 1.119 67 F CA -0.777 57.184 58.000 -0.064 0.000 1.000 67 F CB 1.358 40.314 39.000 -0.073 0.000 1.278 67 F HN 0.246 nan 8.300 nan 0.000 0.446 68 A N 3.370 126.481 122.820 0.485 0.000 1.997 68 A HA -0.230 4.090 4.320 0.000 0.000 0.221 68 A C 1.797 179.440 177.584 0.098 0.000 1.172 68 A CA 2.016 54.181 52.037 0.213 0.000 0.645 68 A CB -0.370 18.741 19.000 0.185 0.000 0.813 68 A HN 0.714 nan 8.150 nan 0.000 0.454 69 K N -0.097 120.306 120.400 0.006 0.000 2.280 69 K HA 0.094 4.414 4.320 0.000 0.000 0.202 69 K C 1.969 178.564 176.600 -0.010 0.000 1.047 69 K CA 0.868 57.097 56.287 -0.095 0.000 0.942 69 K CB -0.616 31.704 32.500 -0.300 0.000 0.739 69 K HN 0.479 nan 8.250 nan 0.000 0.457 70 A N 0.967 123.821 122.820 0.057 0.000 1.900 70 A HA -0.278 4.042 4.320 0.000 0.000 0.225 70 A C 1.884 179.494 177.584 0.043 0.000 1.414 70 A CA 2.177 54.255 52.037 0.069 0.000 0.702 70 A CB -1.838 17.216 19.000 0.091 0.000 0.845 70 A HN 0.463 nan 8.150 nan 0.000 0.478 71 G N -1.483 107.339 108.800 0.036 0.000 2.386 71 G HA2 0.070 4.030 3.960 0.000 0.000 0.286 71 G HA3 0.070 4.030 3.960 0.000 0.000 0.286 71 G C 0.463 175.380 174.900 0.027 0.000 0.831 71 G CA 0.788 45.904 45.100 0.027 0.000 1.018 71 G HN 1.836 nan 8.290 nan 0.000 0.486 72 V N -2.321 117.612 119.914 0.031 0.000 3.584 72 V HA -0.210 3.910 4.120 0.000 0.000 0.512 72 V C 0.808 176.921 176.094 0.032 0.000 0.682 72 V CA 1.021 63.338 62.300 0.029 0.000 2.064 72 V CB -0.682 31.153 31.823 0.021 0.000 2.486 72 V HN 0.988 nan 8.190 nan 0.000 0.511 73 E N 7.105 127.326 120.200 0.035 0.000 2.425 73 E HA 0.301 4.651 4.350 0.000 0.000 0.258 73 E C -1.904 174.718 176.600 0.036 0.000 1.151 73 E CA -0.708 55.716 56.400 0.040 0.000 0.958 73 E CB 0.492 30.217 29.700 0.041 0.000 0.968 73 E HN 0.641 nan 8.360 nan 0.000 0.451 74 P HA -0.021 nan 4.420 nan 0.000 0.278 74 P C 0.198 177.513 177.300 0.024 0.000 1.238 74 P CA -0.102 63.028 63.100 0.050 0.000 0.794 74 P CB 1.131 32.891 31.700 0.101 0.000 0.955 75 V N 3.732 123.638 119.914 -0.013 0.000 2.232 75 V HA -0.149 3.971 4.120 0.000 0.000 0.239 75 V C 2.335 178.418 176.094 -0.018 0.000 1.040 75 V CA 1.546 63.830 62.300 -0.028 0.000 0.996 75 V CB -1.532 30.250 31.823 -0.067 0.000 0.638 75 V HN 0.431 nan 8.190 nan 0.000 0.453 76 R N -0.433 120.031 120.500 -0.060 0.000 2.417 76 R HA 0.065 4.405 4.340 0.000 0.000 0.220 76 R C 0.671 177.014 176.300 0.073 0.000 1.128 76 R CA 0.504 56.583 56.100 -0.034 0.000 1.048 76 R CB -1.205 28.988 30.300 -0.179 0.000 0.835 76 R HN 0.529 nan 8.270 nan 0.000 0.483 77 I N -1.795 118.820 120.570 0.076 0.000 9.322 77 I HA -0.356 3.814 4.170 0.000 0.000 0.271 77 I C -0.901 175.281 176.117 0.108 0.000 1.881 77 I CA 0.157 61.504 61.300 0.078 0.000 2.035 77 I CB 0.040 38.073 38.000 0.055 0.000 3.997 77 I HN -0.034 nan 8.210 nan 0.000 0.177 78 L N 2.889 124.163 121.223 0.086 0.000 2.305 78 L HA 0.556 4.896 4.340 0.000 0.000 0.281 78 L C -0.131 176.790 176.870 0.085 0.000 1.085 78 L CA -0.507 54.385 54.840 0.086 0.000 0.813 78 L CB 1.059 43.163 42.059 0.076 0.000 1.157 78 L HN 0.373 nan 8.230 nan 0.000 0.436 79 R N 1.248 121.801 120.500 0.088 0.000 2.892 79 R HA 0.507 4.847 4.340 0.000 0.000 0.265 79 R C -0.811 175.539 176.300 0.084 0.000 1.025 79 R CA -0.689 55.459 56.100 0.080 0.000 0.982 79 R CB 1.826 32.173 30.300 0.079 0.000 1.185 79 R HN 0.567 nan 8.270 nan 0.000 0.484 80 E N 1.325 121.578 120.200 0.088 0.000 2.227 80 E HA 0.437 4.787 4.350 0.000 0.000 0.268 80 E C -0.429 176.239 176.600 0.114 0.000 0.990 80 E CA -0.792 55.674 56.400 0.110 0.000 0.856 80 E CB 1.537 31.316 29.700 0.132 0.000 1.159 80 E HN 0.145 nan 8.360 nan 0.000 0.401 81 I N 2.514 123.179 120.570 0.158 0.000 2.436 81 I HA 0.198 4.368 4.170 0.000 0.000 0.289 81 I C 0.885 177.126 176.117 0.208 0.000 1.010 81 I CA -0.643 60.766 61.300 0.181 0.000 1.098 81 I CB 1.313 39.477 38.000 0.274 0.000 1.266 81 I HN 0.495 nan 8.210 nan 0.000 0.434 82 R N 4.215 124.804 120.500 0.148 0.000 2.343 82 R HA -0.086 4.254 4.340 0.000 0.000 0.182 82 R C 0.101 176.510 176.300 0.182 0.000 0.893 82 R CA 1.710 57.892 56.100 0.135 0.000 1.022 82 R CB -0.199 30.145 30.300 0.073 0.000 0.658 82 R HN 0.475 nan 8.270 nan 0.000 0.521 83 D N 0.345 120.840 120.400 0.159 0.000 2.713 83 D HA 0.124 4.764 4.640 0.000 0.000 0.229 83 D C -0.951 175.481 176.300 0.220 0.000 1.136 83 D CA 0.257 54.351 54.000 0.157 0.000 1.010 83 D CB -0.641 40.227 40.800 0.113 0.000 1.084 83 D HN 0.158 nan 8.370 nan 0.000 0.495 84 F N 1.104 121.076 119.950 0.037 0.000 2.591 84 F HA 0.391 4.918 4.527 0.000 0.000 0.309 84 F C -1.512 174.294 175.800 0.011 0.000 1.098 84 F CA -0.830 57.179 58.000 0.016 0.000 0.937 84 F CB 2.014 41.019 39.000 0.008 0.000 1.250 84 F HN -0.158 nan 8.300 nan 0.000 0.447 85 N N 6.656 124.941 118.700 -0.691 0.000 2.648 85 N HA 0.353 5.093 4.740 0.000 0.000 0.272 85 N C -3.280 171.918 175.510 -0.520 0.000 1.118 85 N CA -0.781 51.892 53.050 -0.629 0.000 0.973 85 N CB 2.791 41.130 38.487 -0.246 0.000 1.565 85 N HN 0.538 nan 8.380 nan 0.000 0.542 86 P HA 0.375 nan 4.420 nan 0.000 0.330 86 P C -1.065 176.150 177.300 -0.142 0.000 1.274 86 P CA -0.390 62.560 63.100 -0.250 0.000 0.802 86 P CB 0.769 32.342 31.700 -0.211 0.000 1.384 87 E N -0.331 119.824 120.200 -0.076 0.000 2.059 87 E HA 0.246 4.596 4.350 0.000 0.000 0.262 87 E C 0.714 177.275 176.600 -0.065 0.000 1.230 87 E CA -0.447 55.920 56.400 -0.055 0.000 0.951 87 E CB -0.983 28.697 29.700 -0.032 0.000 1.038 87 E HN 0.536 nan 8.360 nan 0.000 0.425 88 G N 3.831 112.596 108.800 -0.059 0.000 2.720 88 G HA2 -0.141 3.819 3.960 0.000 0.000 0.262 88 G HA3 -0.141 3.819 3.960 0.000 0.000 0.262 88 G C -0.261 174.596 174.900 -0.071 0.000 0.705 88 G CA 0.231 45.298 45.100 -0.055 0.000 2.018 88 G HN 0.724 nan 8.290 nan 0.000 0.570 89 D N -0.434 119.904 120.400 -0.103 0.000 3.595 89 D HA 0.265 4.905 4.640 0.000 0.000 0.253 89 D C -0.303 175.937 176.300 -0.101 0.000 1.395 89 D CA -0.055 53.875 54.000 -0.116 0.000 0.820 89 D CB -0.142 40.625 40.800 -0.055 0.000 1.431 89 D HN 0.157 nan 8.370 nan 0.000 0.690 90 T N -0.716 113.766 114.554 -0.120 0.000 0.546 90 T HA -0.069 4.281 4.350 0.000 0.000 0.773 90 T C -0.686 173.983 174.700 -0.051 0.000 0.992 90 T CA -0.442 61.608 62.100 -0.084 0.000 4.074 90 T CB -0.346 68.484 68.868 -0.065 0.000 2.301 90 T HN 0.077 nan 8.240 nan 0.000 0.398 91 V N 3.926 123.817 119.914 -0.039 0.000 2.483 91 V HA 0.593 4.713 4.120 0.000 0.000 0.295 91 V C 1.096 177.156 176.094 -0.056 0.000 1.035 91 V CA 0.155 62.444 62.300 -0.018 0.000 0.896 91 V CB 2.065 33.914 31.823 0.044 0.000 0.986 91 V HN 1.157 nan 8.190 nan 0.000 0.447 92 T N 2.419 116.932 114.554 -0.069 0.000 3.087 92 T HA 0.210 4.560 4.350 0.000 0.000 0.237 92 T C 0.968 175.635 174.700 -0.054 0.000 0.990 92 T CA 1.111 63.177 62.100 -0.057 0.000 1.160 92 T CB 0.704 69.544 68.868 -0.047 0.000 0.923 92 T HN 0.461 nan 8.240 nan 0.000 0.442 93 V N -0.182 119.684 119.914 -0.081 0.000 0.353 93 V HA -0.148 3.972 4.120 0.000 0.000 0.092 93 V C 1.120 177.189 176.094 -0.042 0.000 2.832 93 V CA 0.891 63.178 62.300 -0.022 0.000 3.861 93 V CB -0.833 31.010 31.823 0.034 0.000 1.105 93 V HN 0.395 nan 8.190 nan 0.000 1.165 94 E N 0.455 120.622 120.200 -0.055 0.000 2.510 94 E HA -0.123 4.227 4.350 0.000 0.000 0.202 94 E C 1.644 178.172 176.600 -0.120 0.000 1.072 94 E CA 1.267 57.637 56.400 -0.051 0.000 0.883 94 E CB -0.086 29.594 29.700 -0.034 0.000 0.818 94 E HN 0.719 nan 8.360 nan 0.000 0.548 95 I N 0.358 120.771 120.570 -0.261 0.000 2.248 95 I HA -0.235 3.935 4.170 0.000 0.000 0.248 95 I C 0.650 176.458 176.117 -0.516 0.000 1.107 95 I CA 1.316 62.319 61.300 -0.495 0.000 1.373 95 I CB -0.229 37.213 38.000 -0.931 0.000 1.055 95 I HN -0.039 nan 8.210 nan 0.000 0.418 96 F N 0.485 120.405 119.950 -0.050 0.000 2.450 96 F HA 0.526 5.053 4.527 0.000 0.000 0.332 96 F C 0.419 176.200 175.800 -0.031 0.000 1.093 96 F CA -1.086 56.886 58.000 -0.047 0.000 1.003 96 F CB 0.817 39.785 39.000 -0.054 0.000 1.151 96 F HN -0.290 nan 8.300 nan 0.000 0.474 97 K N 3.290 123.792 120.400 0.170 0.000 2.292 97 K HA 0.436 4.756 4.320 0.000 0.000 0.257 97 K C -2.711 173.931 176.600 0.071 0.000 0.940 97 K CA -2.030 54.310 56.287 0.088 0.000 0.811 97 K CB 1.923 34.454 32.500 0.052 0.000 1.120 97 K HN 0.204 nan 8.250 nan 0.000 0.428 98 P HA -0.131 nan 4.420 nan 0.000 0.263 98 P C 0.640 177.950 177.300 0.017 0.000 1.168 98 P CA 1.143 64.256 63.100 0.022 0.000 0.759 98 P CB 0.435 32.146 31.700 0.017 0.000 0.782 99 G N 1.378 110.179 108.800 0.003 0.000 2.232 99 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 99 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 99 G C 0.007 174.907 174.900 0.001 0.000 0.996 99 G CA -0.403 44.698 45.100 0.002 0.000 0.626 99 G HN 0.556 nan 8.290 nan 0.000 0.509 100 E N 1.244 121.449 120.200 0.008 0.000 2.338 100 E HA 0.399 4.749 4.350 0.000 0.000 0.272 100 E C 0.237 176.817 176.600 -0.032 0.000 1.029 100 E CA -0.526 55.881 56.400 0.012 0.000 0.872 100 E CB 0.614 30.355 29.700 0.068 0.000 1.015 100 E HN 0.080 nan 8.360 nan 0.000 0.417 101 R N 1.699 122.182 120.500 -0.028 0.000 2.308 101 R HA 0.282 4.622 4.340 0.000 0.000 0.305 101 R C -0.224 176.029 176.300 -0.080 0.000 1.053 101 R CA -0.394 55.674 56.100 -0.054 0.000 0.957 101 R CB 0.924 31.204 30.300 -0.033 0.000 1.022 101 R HN 0.417 nan 8.270 nan 0.000 0.461 102 V N -0.816 119.019 119.914 -0.131 0.000 3.001 102 V HA 0.580 4.700 4.120 0.000 0.000 0.314 102 V C -0.647 175.376 176.094 -0.119 0.000 1.099 102 V CA -1.131 61.071 62.300 -0.164 0.000 0.989 102 V CB 2.753 34.367 31.823 -0.349 0.000 1.040 102 V HN 0.491 nan 8.190 nan 0.000 0.434 103 D N 1.698 122.043 120.400 -0.093 0.000 2.163 103 D HA 0.683 5.323 4.640 0.000 0.000 0.248 103 D C -0.738 175.516 176.300 -0.077 0.000 1.035 103 D CA -0.152 53.808 54.000 -0.068 0.000 0.872 103 D CB 2.142 42.919 40.800 -0.039 0.000 1.183 103 D HN 0.538 nan 8.370 nan 0.000 0.445 104 V N 1.936 121.812 119.914 -0.063 0.000 2.482 104 V HA 0.281 4.401 4.120 0.000 0.000 0.295 104 V C 0.037 176.111 176.094 -0.033 0.000 1.026 104 V CA -0.532 61.733 62.300 -0.059 0.000 0.856 104 V CB 1.924 33.705 31.823 -0.070 0.000 1.001 104 V HN 0.521 nan 8.190 nan 0.000 0.424 105 T N 3.511 118.053 114.554 -0.020 0.000 2.928 105 T HA 0.834 5.184 4.350 0.000 0.000 0.284 105 T C 0.381 175.079 174.700 -0.002 0.000 1.008 105 T CA 0.014 62.109 62.100 -0.008 0.000 1.057 105 T CB 1.792 70.660 68.868 -0.000 0.000 1.018 105 T HN 1.031 nan 8.240 nan 0.000 0.493 106 G N 0.315 109.115 108.800 -0.001 0.000 2.619 106 G HA2 0.545 4.505 3.960 0.000 0.000 0.305 106 G HA3 0.545 4.505 3.960 0.000 0.000 0.305 106 G C -1.405 173.494 174.900 -0.001 0.000 1.330 106 G CA -0.667 44.434 45.100 0.002 0.000 0.789 106 G HN 0.582 nan 8.290 nan 0.000 0.487 107 T N 1.467 116.018 114.554 -0.004 0.000 2.821 107 T HA 0.535 4.885 4.350 0.000 0.000 0.307 107 T C 0.637 175.324 174.700 -0.022 0.000 1.034 107 T CA -0.095 62.000 62.100 -0.009 0.000 0.953 107 T CB 0.736 69.602 68.868 -0.004 0.000 0.968 107 T HN 1.052 nan 8.240 nan 0.000 0.462 108 S N 3.873 119.555 115.700 -0.030 0.000 2.558 108 S HA 0.161 4.631 4.470 0.000 0.000 0.288 108 S C 0.290 174.845 174.600 -0.074 0.000 1.318 108 S CA -0.552 57.616 58.200 -0.054 0.000 1.056 108 S CB 0.198 63.360 63.200 -0.064 0.000 0.853 108 S HN 0.570 nan 8.310 nan 0.000 0.505 109 K N 1.443 121.788 120.400 -0.091 0.000 2.518 109 K HA 0.218 4.538 4.320 0.000 0.000 0.276 109 K C 0.696 177.204 176.600 -0.153 0.000 0.974 109 K CA 0.661 56.884 56.287 -0.106 0.000 0.986 109 K CB 0.056 32.493 32.500 -0.106 0.000 0.901 109 K HN 0.803 nan 8.250 nan 0.000 0.497 110 G N 1.862 110.583 108.800 -0.133 0.000 2.377 110 G HA2 0.174 4.134 3.960 0.000 0.000 0.316 110 G HA3 0.174 4.134 3.960 0.000 0.000 0.316 110 G C 0.112 174.895 174.900 -0.195 0.000 1.115 110 G CA -0.572 44.438 45.100 -0.150 0.000 0.952 110 G HN 0.574 nan 8.290 nan 0.000 0.441 111 R N 1.887 122.228 120.500 -0.265 0.000 2.310 111 R HA 0.272 4.612 4.340 0.000 0.000 0.202 111 R C 1.834 178.053 176.300 -0.135 0.000 0.933 111 R CA 0.681 56.645 56.100 -0.228 0.000 1.054 111 R CB 0.214 30.294 30.300 -0.367 0.000 0.985 111 R HN 0.887 nan 8.270 nan 0.000 0.489 112 G N 1.490 110.169 108.800 -0.202 0.000 2.564 112 G HA2 -0.372 3.588 3.960 0.000 0.000 0.273 112 G HA3 -0.372 3.588 3.960 0.000 0.000 0.273 112 G C -0.329 174.550 174.900 -0.034 0.000 1.242 112 G CA -0.176 44.787 45.100 -0.229 0.000 0.951 112 G HN 0.329 nan 8.290 nan 0.000 0.564 113 F N 2.747 122.652 119.950 -0.075 0.000 2.512 113 F HA 0.488 5.015 4.527 0.000 0.000 0.350 113 F C 1.020 176.821 175.800 0.000 0.000 1.212 113 F CA 0.340 58.337 58.000 -0.005 0.000 1.099 113 F CB -0.169 38.825 39.000 -0.011 0.000 1.238 113 F HN 0.778 nan 8.300 nan 0.000 0.600 114 A N 4.935 127.874 122.820 0.198 0.000 2.292 114 A HA 0.628 4.948 4.320 0.000 0.000 0.319 114 A C 0.267 177.928 177.584 0.129 0.000 1.206 114 A CA -0.239 51.903 52.037 0.175 0.000 0.835 114 A CB 0.570 19.723 19.000 0.255 0.000 1.164 114 A HN 0.838 nan 8.150 nan 0.000 0.505 115 G N 0.745 109.607 108.800 0.104 0.000 2.442 115 G HA2 0.436 4.396 3.960 0.000 0.000 0.249 115 G HA3 0.436 4.396 3.960 0.000 0.000 0.249 115 G C 0.123 174.985 174.900 -0.062 0.000 1.263 115 G CA -0.312 44.815 45.100 0.044 0.000 0.846 115 G HN 0.834 nan 8.290 nan 0.000 0.555 116 V N 4.500 124.355 119.914 -0.097 0.000 2.752 116 V HA 0.026 4.146 4.120 0.000 0.000 0.306 116 V C 0.857 176.854 176.094 -0.161 0.000 1.099 116 V CA 1.675 63.825 62.300 -0.249 0.000 1.240 116 V CB 0.347 31.916 31.823 -0.424 0.000 0.887 116 V HN 1.176 nan 8.190 nan 0.000 0.499 117 M N 5.608 125.143 119.600 -0.108 0.000 3.929 117 M HA -0.159 4.321 4.480 0.000 0.000 0.159 117 M C 0.065 176.377 176.300 0.019 0.000 1.508 117 M CA 1.366 56.713 55.300 0.078 0.000 1.059 117 M CB -0.978 31.707 32.600 0.142 0.000 1.337 117 M HN 0.968 nan 8.290 nan 0.000 0.317 118 K N 0.419 120.809 120.400 -0.016 0.000 3.341 118 K HA -0.099 4.221 4.320 0.000 0.000 0.440 118 K C 0.872 177.355 176.600 -0.194 0.000 0.450 118 K CA 0.529 56.811 56.287 -0.009 0.000 1.953 118 K CB -0.829 31.695 32.500 0.040 0.000 0.480 118 K HN 0.650 nan 8.250 nan 0.000 0.387 119 R N 0.020 120.248 120.500 -0.454 0.000 2.105 119 R HA -0.078 4.262 4.340 0.000 0.000 0.239 119 R C 0.883 176.466 176.300 -1.195 0.000 1.135 119 R CA 2.356 57.694 56.100 -1.269 0.000 0.967 119 R CB -0.098 29.486 30.300 -1.193 0.000 0.861 119 R HN 0.491 nan 8.270 nan 0.000 0.442 120 W N -1.647 119.489 121.300 -0.273 0.000 1.479 120 W HA 0.224 4.884 4.660 0.000 0.000 0.224 120 W C -0.074 176.528 176.519 0.138 0.000 0.799 120 W CA -0.575 56.700 57.345 -0.116 0.000 1.149 120 W CB 0.061 29.397 29.460 -0.207 0.000 0.935 120 W HN 0.126 nan 8.180 nan 0.000 0.454 121 N N -0.238 118.624 118.700 0.270 0.000 2.782 121 N HA -0.223 4.517 4.740 0.000 0.000 0.251 121 N C -0.277 175.465 175.510 0.386 0.000 1.101 121 N CA 0.480 53.689 53.050 0.264 0.000 0.764 121 N CB -1.538 37.072 38.487 0.205 0.000 1.122 121 N HN -0.061 nan 8.380 nan 0.000 0.561 122 F N 0.652 120.673 119.950 0.119 0.000 2.628 122 F HA 0.123 4.650 4.527 0.000 0.000 0.362 122 F C 1.923 177.766 175.800 0.071 0.000 1.148 122 F CA 0.053 58.106 58.000 0.089 0.000 1.352 122 F CB 0.140 39.199 39.000 0.098 0.000 1.081 122 F HN 0.152 nan 8.300 nan 0.000 0.605 123 A N 2.510 125.427 122.820 0.162 0.000 2.167 123 A HA 0.337 4.657 4.320 0.000 0.000 0.214 123 A C 1.741 179.407 177.584 0.136 0.000 1.151 123 A CA 0.806 52.910 52.037 0.111 0.000 0.735 123 A CB -1.278 17.748 19.000 0.043 0.000 0.802 123 A HN 1.270 nan 8.150 nan 0.000 0.467 124 G N -1.195 107.719 108.800 0.191 0.000 2.594 124 G HA2 0.101 4.061 3.960 0.000 0.000 0.297 124 G HA3 0.101 4.061 3.960 0.000 0.000 0.297 124 G C 0.584 175.565 174.900 0.134 0.000 1.273 124 G CA 0.158 45.366 45.100 0.181 0.000 0.974 124 G HN 1.628 nan 8.290 nan 0.000 0.552 125 G N -1.117 107.763 108.800 0.132 0.000 2.816 125 G HA2 0.768 4.728 3.960 0.000 0.000 0.288 125 G HA3 0.768 4.728 3.960 0.000 0.000 0.288 125 G C -2.836 172.144 174.900 0.133 0.000 1.334 125 G CA -0.327 44.833 45.100 0.101 0.000 0.978 125 G HN 0.705 nan 8.290 nan 0.000 0.493 126 P HA 0.180 nan 4.420 nan 0.000 0.267 126 P C -0.312 177.150 177.300 0.269 0.000 1.200 126 P CA -0.026 63.175 63.100 0.168 0.000 0.772 126 P CB 0.905 32.701 31.700 0.161 0.000 0.855 127 D N -0.998 119.540 120.400 0.230 0.000 2.354 127 D HA 0.023 4.663 4.640 0.000 0.000 0.209 127 D C 1.030 177.469 176.300 0.232 0.000 1.015 127 D CA 0.654 54.784 54.000 0.217 0.000 0.867 127 D CB 0.314 41.158 40.800 0.074 0.000 0.933 127 D HN 0.423 nan 8.370 nan 0.000 0.520 128 S N -2.543 113.274 115.700 0.195 0.000 3.359 128 S HA 0.408 4.878 4.470 0.000 0.000 0.323 128 S C 0.461 175.165 174.600 0.173 0.000 1.143 128 S CA -0.115 58.162 58.200 0.129 0.000 0.989 128 S CB 2.075 65.236 63.200 -0.066 0.000 1.375 128 S HN 0.154 nan 8.310 nan 0.000 0.728 129 H N -0.015 119.101 119.070 0.077 0.000 1.551 129 H HA -0.201 4.355 4.556 0.000 0.000 0.090 129 H C 1.011 176.371 175.328 0.052 0.000 0.602 129 H CA 1.695 57.775 56.048 0.053 0.000 1.891 129 H CB -1.760 28.031 29.762 0.048 0.000 2.242 129 H HN 1.050 nan 8.280 nan 0.000 0.959 130 G N 1.064 110.004 108.800 0.233 0.000 2.750 130 G HA2 0.341 4.301 3.960 0.000 0.000 0.250 130 G HA3 0.341 4.301 3.960 0.000 0.000 0.250 130 G C 0.531 175.501 174.900 0.116 0.000 1.230 130 G CA 0.260 45.434 45.100 0.123 0.000 0.883 130 G HN 0.818 nan 8.290 nan 0.000 0.573 131 A N -1.155 121.707 122.820 0.070 0.000 2.264 131 A HA 0.323 4.643 4.320 0.000 0.000 0.291 131 A C 0.845 178.469 177.584 0.067 0.000 1.253 131 A CA 1.061 53.143 52.037 0.075 0.000 0.865 131 A CB 0.030 19.045 19.000 0.025 0.000 1.129 131 A HN 1.268 nan 8.150 nan 0.000 0.513 132 H N -1.751 117.235 119.070 -0.141 0.000 3.553 132 H HA 0.226 4.782 4.556 0.000 0.000 0.246 132 H C -0.019 175.166 175.328 -0.239 0.000 1.259 132 H CA -0.028 55.890 56.048 -0.216 0.000 1.055 132 H CB -0.220 29.651 29.762 0.183 0.000 2.978 132 H HN 0.725 nan 8.280 nan 0.000 0.648 133 K N 1.041 121.261 120.400 -0.299 0.000 2.373 133 K HA 0.148 4.468 4.320 0.000 0.000 0.200 133 K C 1.043 177.416 176.600 -0.378 0.000 1.054 133 K CA 0.129 56.251 56.287 -0.274 0.000 1.065 133 K CB 0.776 33.207 32.500 -0.115 0.000 0.886 133 K HN 0.208 nan 8.250 nan 0.000 0.546 134 I N -0.451 119.833 120.570 -0.476 0.000 3.261 134 I HA 0.170 4.340 4.170 0.000 0.000 0.341 134 I C 0.483 176.507 176.117 -0.155 0.000 1.355 134 I CA -0.078 60.992 61.300 -0.384 0.000 1.070 134 I CB -1.005 36.786 38.000 -0.347 0.000 1.742 134 I HN 0.063 nan 8.210 nan 0.000 0.498 135 H N 3.804 122.889 119.070 0.026 0.000 2.299 135 H HA 0.016 4.572 4.556 0.000 0.000 0.302 135 H C 0.573 175.956 175.328 0.093 0.000 1.078 135 H CA 1.786 57.848 56.048 0.024 0.000 1.323 135 H CB 0.112 29.835 29.762 -0.065 0.000 1.381 135 H HN 0.558 nan 8.280 nan 0.000 0.498 136 R N 0.868 121.517 120.500 0.249 0.000 3.130 136 R HA 0.263 4.603 4.340 0.000 0.000 0.348 136 R C -0.063 176.312 176.300 0.126 0.000 1.241 136 R CA -0.151 56.048 56.100 0.165 0.000 1.141 136 R CB 0.249 30.611 30.300 0.102 0.000 1.453 136 R HN 0.308 nan 8.270 nan 0.000 0.590 137 H N 1.235 120.354 119.070 0.082 0.000 2.500 137 H HA 0.191 4.747 4.556 0.000 0.000 0.351 137 H C -1.443 173.975 175.328 0.150 0.000 1.281 137 H CA -1.946 54.153 56.048 0.085 0.000 1.368 137 H CB 1.708 31.497 29.762 0.045 0.000 1.616 137 H HN 0.030 nan 8.280 nan 0.000 0.591 138 P HA 0.144 nan 4.420 nan 0.000 0.261 138 P C 0.683 178.162 177.300 0.297 0.000 1.268 138 P CA 0.763 64.082 63.100 0.365 0.000 0.833 138 P CB 1.074 32.936 31.700 0.269 0.000 1.231 139 G N 0.624 109.548 108.800 0.207 0.000 2.498 139 G HA2 -0.219 3.741 3.960 0.000 0.000 0.245 139 G HA3 -0.219 3.741 3.960 0.000 0.000 0.245 139 G C -0.279 174.679 174.900 0.098 0.000 1.204 139 G CA -0.031 45.139 45.100 0.117 0.000 0.933 139 G HN 0.506 nan 8.290 nan 0.000 0.574 140 S N -0.088 115.649 115.700 0.062 0.000 2.586 140 S HA 0.600 5.070 4.470 0.000 0.000 0.274 140 S C 1.476 176.116 174.600 0.065 0.000 1.281 140 S CA 0.262 58.492 58.200 0.050 0.000 1.035 140 S CB 0.789 64.005 63.200 0.027 0.000 0.962 140 S HN 1.638 nan 8.310 nan 0.000 0.512 141 I N 1.223 121.827 120.570 0.057 0.000 4.154 141 I HA 0.584 4.754 4.170 0.000 0.000 0.334 141 I C 0.646 176.781 176.117 0.030 0.000 1.371 141 I CA -0.495 60.842 61.300 0.062 0.000 1.110 141 I CB 0.085 38.119 38.000 0.056 0.000 1.085 141 I HN 0.627 nan 8.210 nan 0.000 0.398 142 G N 0.542 109.350 108.800 0.012 0.000 2.815 142 G HA2 0.451 4.411 3.960 0.000 0.000 0.305 142 G HA3 0.451 4.411 3.960 0.000 0.000 0.305 142 G C -1.215 173.676 174.900 -0.014 0.000 1.277 142 G CA -0.474 44.602 45.100 -0.040 0.000 0.795 142 G HN 0.189 nan 8.290 nan 0.000 0.528 143 N N -1.613 117.059 118.700 -0.046 0.000 2.262 143 N HA 0.506 5.246 4.740 0.000 0.000 0.145 143 N C 0.703 176.200 175.510 -0.021 0.000 1.399 143 N CA -0.630 52.411 53.050 -0.016 0.000 1.086 143 N CB 0.815 39.297 38.487 -0.007 0.000 1.203 143 N HN 0.252 nan 8.380 nan 0.000 0.365 144 R N -0.190 120.294 120.500 -0.026 0.000 3.167 144 R HA 0.306 4.646 4.340 0.000 0.000 0.112 144 R C 0.267 176.549 176.300 -0.030 0.000 0.610 144 R CA -0.507 55.579 56.100 -0.024 0.000 0.397 144 R CB -0.382 29.910 30.300 -0.014 0.000 0.732 144 R HN -0.030 nan 8.270 nan 0.000 0.329 145 K N 1.432 121.820 120.400 -0.021 0.000 2.218 145 K HA -0.081 4.239 4.320 0.000 0.000 0.205 145 K C 0.544 177.129 176.600 -0.025 0.000 1.046 145 K CA 1.598 57.872 56.287 -0.021 0.000 0.933 145 K CB -0.456 32.035 32.500 -0.014 0.000 0.728 145 K HN 0.662 nan 8.250 nan 0.000 0.454 146 T N -1.865 112.676 114.554 -0.022 0.000 2.824 146 T HA 0.354 4.704 4.350 0.000 0.000 0.282 146 T C -2.013 172.669 174.700 -0.031 0.000 0.993 146 T CA -1.817 60.269 62.100 -0.023 0.000 0.967 146 T CB 2.480 71.344 68.868 -0.006 0.000 0.960 146 T HN -0.185 nan 8.240 nan 0.000 0.441 147 P HA 0.129 nan 4.420 nan 0.000 0.223 147 P C 1.244 178.499 177.300 -0.075 0.000 1.151 147 P CA 1.321 64.380 63.100 -0.068 0.000 0.787 147 P CB -0.392 31.232 31.700 -0.127 0.000 0.788 148 G N 0.935 109.682 108.800 -0.089 0.000 2.143 148 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 148 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 148 G C 0.157 175.005 174.900 -0.088 0.000 0.991 148 G CA 0.357 45.414 45.100 -0.072 0.000 0.689 148 G HN 0.704 nan 8.290 nan 0.000 0.522 149 R N -2.186 118.230 120.500 -0.140 0.000 2.810 149 R HA 0.801 5.141 4.340 0.000 0.000 0.266 149 R C -1.373 174.782 176.300 -0.242 0.000 1.061 149 R CA -0.948 55.066 56.100 -0.144 0.000 0.943 149 R CB 1.291 31.522 30.300 -0.115 0.000 1.237 149 R HN 0.279 nan 8.270 nan 0.000 0.459 150 V N 1.745 121.541 119.914 -0.197 0.000 2.483 150 V HA 0.330 4.450 4.120 0.000 0.000 0.295 150 V C -0.818 175.149 176.094 -0.213 0.000 1.035 150 V CA -0.705 61.454 62.300 -0.235 0.000 0.896 150 V CB 1.238 33.004 31.823 -0.094 0.000 0.986 150 V HN 0.522 nan 8.190 nan 0.000 0.447 151 Y N 2.911 123.201 120.300 -0.017 0.000 2.712 151 Y HA 0.033 4.583 4.550 0.000 0.000 0.333 151 Y C 0.858 176.742 175.900 -0.026 0.000 1.225 151 Y CA 0.070 58.156 58.100 -0.024 0.000 1.499 151 Y CB 0.079 38.519 38.460 -0.033 0.000 1.288 151 Y HN 0.482 nan 8.280 nan 0.000 0.575 152 K N 2.094 122.569 120.400 0.126 0.000 2.351 152 K HA 0.318 4.638 4.320 0.000 0.000 0.287 152 K C 0.826 177.454 176.600 0.048 0.000 1.068 152 K CA 1.014 57.338 56.287 0.062 0.000 0.998 152 K CB -0.547 31.980 32.500 0.045 0.000 0.968 152 K HN 0.964 nan 8.250 nan 0.000 0.464 153 G N 3.175 111.989 108.800 0.023 0.000 2.296 153 G HA2 -0.226 3.734 3.960 0.000 0.000 0.188 153 G HA3 -0.226 3.734 3.960 0.000 0.000 0.188 153 G C -0.275 174.586 174.900 -0.066 0.000 1.000 153 G CA -0.364 44.724 45.100 -0.021 0.000 0.672 153 G HN 0.550 nan 8.290 nan 0.000 0.483 154 K N 2.719 123.114 120.400 -0.008 0.000 2.441 154 K HA 0.132 4.452 4.320 0.000 0.000 0.273 154 K C 0.852 177.374 176.600 -0.131 0.000 1.090 154 K CA 0.370 56.642 56.287 -0.024 0.000 1.158 154 K CB 0.165 32.701 32.500 0.059 0.000 0.847 154 K HN 0.352 nan 8.250 nan 0.000 0.483 155 K N 5.749 125.954 120.400 -0.324 0.000 2.472 155 K HA -0.031 4.289 4.320 0.000 0.000 0.280 155 K C 0.058 176.486 176.600 -0.286 0.000 1.028 155 K CA 0.831 56.701 56.287 -0.696 0.000 1.045 155 K CB 0.133 31.764 32.500 -1.448 0.000 0.902 155 K HN 0.555 nan 8.250 nan 0.000 0.478 156 M N 0.809 120.402 119.600 -0.012 0.000 2.664 156 M HA 0.357 4.837 4.480 0.000 0.000 0.279 156 M C -0.593 175.804 176.300 0.162 0.000 1.275 156 M CA -1.130 54.204 55.300 0.056 0.000 0.829 156 M CB 1.871 34.503 32.600 0.054 0.000 1.727 156 M HN 0.588 nan 8.290 nan 0.000 0.459 157 A N 0.647 123.517 122.820 0.083 0.000 2.520 157 A HA 0.650 4.970 4.320 0.000 0.000 0.235 157 A C 0.382 177.931 177.584 -0.058 0.000 1.065 157 A CA 0.840 52.925 52.037 0.081 0.000 0.764 157 A CB -0.408 18.730 19.000 0.230 0.000 1.002 157 A HN 1.030 nan 8.150 nan 0.000 0.502 158 G N -0.473 108.178 108.800 -0.248 0.000 2.328 158 G HA2 0.420 4.380 3.960 0.000 0.000 0.295 158 G HA3 0.420 4.380 3.960 0.000 0.000 0.295 158 G C -1.006 173.680 174.900 -0.357 0.000 1.413 158 G CA -0.561 44.198 45.100 -0.569 0.000 0.817 158 G HN 1.350 nan 8.290 nan 0.000 0.546 159 H N 0.055 118.853 119.070 -0.454 0.000 3.145 159 H HA 0.294 4.850 4.556 0.000 0.000 0.288 159 H C -1.012 174.272 175.328 -0.073 0.000 0.969 159 H CA 0.389 56.315 56.048 -0.203 0.000 1.444 159 H CB -0.448 29.220 29.762 -0.158 0.000 1.500 159 H HN 0.586 nan 8.280 nan 0.000 0.552 160 Y N 5.232 125.608 120.300 0.126 0.000 2.425 160 Y HA 0.481 5.031 4.550 0.000 0.000 0.344 160 Y C 0.295 176.204 175.900 0.015 0.000 0.969 160 Y CA 0.006 58.080 58.100 -0.043 0.000 1.052 160 Y CB 1.140 39.475 38.460 -0.208 0.000 1.215 160 Y HN 1.053 nan 8.280 nan 0.000 0.451 161 G N 2.531 111.273 108.800 -0.096 0.000 2.760 161 G HA2 0.248 4.208 3.960 0.000 0.000 0.246 161 G HA3 0.248 4.208 3.960 0.000 0.000 0.246 161 G C 0.109 174.998 174.900 -0.019 0.000 1.359 161 G CA -0.115 44.830 45.100 -0.258 0.000 0.861 161 G HN 2.257 nan 8.290 nan 0.000 0.541 162 A N -0.843 121.954 122.820 -0.038 0.000 2.876 162 A HA 0.272 4.592 4.320 0.000 0.000 0.287 162 A C 0.392 177.995 177.584 0.030 0.000 1.455 162 A CA 3.046 55.101 52.037 0.029 0.000 0.744 162 A CB -1.964 17.116 19.000 0.134 0.000 1.041 162 A HN 2.376 nan 8.150 nan 0.000 0.500 163 E N -1.553 118.645 120.200 -0.003 0.000 2.390 163 E HA 0.649 4.999 4.350 0.000 0.000 0.277 163 E C -0.236 176.361 176.600 -0.006 0.000 0.939 163 E CA -1.140 55.255 56.400 -0.008 0.000 0.769 163 E CB 0.880 30.573 29.700 -0.011 0.000 1.251 163 E HN 0.624 nan 8.360 nan 0.000 0.450 164 R N 1.171 121.669 120.500 -0.004 0.000 2.538 164 R HA 0.252 4.592 4.340 0.000 0.000 0.282 164 R C -1.184 175.117 176.300 0.001 0.000 1.009 164 R CA 0.126 56.225 56.100 -0.001 0.000 1.063 164 R CB 0.395 30.695 30.300 0.000 0.000 0.945 164 R HN 0.401 nan 8.270 nan 0.000 0.414 165 V N 4.191 124.105 119.914 0.000 0.000 2.610 165 V HA 0.217 4.337 4.120 0.000 0.000 0.298 165 V C -0.686 175.406 176.094 -0.003 0.000 1.067 165 V CA -0.838 61.463 62.300 0.002 0.000 0.894 165 V CB 2.150 33.973 31.823 0.000 0.000 1.015 165 V HN 0.897 nan 8.190 nan 0.000 0.432 166 T N 4.089 118.642 114.554 -0.002 0.000 2.829 166 T HA 0.662 5.012 4.350 0.000 0.000 0.282 166 T C -0.495 174.199 174.700 -0.010 0.000 0.990 166 T CA -0.337 61.759 62.100 -0.008 0.000 1.028 166 T CB 2.026 70.890 68.868 -0.007 0.000 0.951 166 T HN 0.440 nan 8.240 nan 0.000 0.460 167 V N 4.335 124.238 119.914 -0.018 0.000 2.864 167 V HA 0.678 4.798 4.120 0.000 0.000 0.314 167 V C -0.973 175.104 176.094 -0.029 0.000 1.073 167 V CA -0.971 61.317 62.300 -0.019 0.000 0.956 167 V CB 1.940 33.751 31.823 -0.021 0.000 1.023 167 V HN 0.859 nan 8.190 nan 0.000 0.435 168 M N 3.986 123.570 119.600 -0.026 0.000 2.602 168 M HA 0.532 5.012 4.480 0.000 0.000 0.312 168 M C 0.233 176.513 176.300 -0.035 0.000 1.181 168 M CA -0.676 54.605 55.300 -0.030 0.000 0.910 168 M CB 1.554 34.141 32.600 -0.020 0.000 1.723 168 M HN 0.705 nan 8.290 nan 0.000 0.459 169 N N 1.222 119.897 118.700 -0.042 0.000 2.815 169 N HA -0.122 4.618 4.740 0.000 0.000 0.248 169 N C -1.943 173.538 175.510 -0.049 0.000 1.110 169 N CA 0.279 53.305 53.050 -0.041 0.000 0.699 169 N CB -0.973 37.498 38.487 -0.027 0.000 1.040 169 N HN 0.460 nan 8.380 nan 0.000 0.555 170 L N 1.081 122.263 121.223 -0.068 0.000 2.326 170 L HA 0.316 4.656 4.340 0.000 0.000 0.278 170 L C 1.272 178.091 176.870 -0.084 0.000 1.092 170 L CA 0.015 54.810 54.840 -0.074 0.000 0.810 170 L CB 0.660 42.667 42.059 -0.086 0.000 1.153 170 L HN 0.107 nan 8.230 nan 0.000 0.439 171 E N 1.180 121.340 120.200 -0.067 0.000 2.452 171 E HA 0.074 4.424 4.350 0.000 0.000 0.261 171 E C -0.793 175.755 176.600 -0.086 0.000 0.987 171 E CA -0.164 56.198 56.400 -0.063 0.000 0.926 171 E CB 0.944 30.617 29.700 -0.045 0.000 0.934 171 E HN 0.273 nan 8.360 nan 0.000 0.452 172 V N 4.956 124.817 119.914 -0.089 0.000 2.455 172 V HA -0.030 4.090 4.120 0.000 0.000 0.273 172 V C 1.144 177.209 176.094 -0.048 0.000 1.045 172 V CA -0.024 62.221 62.300 -0.092 0.000 0.976 172 V CB 1.284 33.053 31.823 -0.090 0.000 0.993 172 V HN 0.573 nan 8.190 nan 0.000 0.475 173 V N 2.924 122.811 119.914 -0.045 0.000 2.492 173 V HA 0.148 4.268 4.120 0.000 0.000 0.241 173 V C 0.583 176.669 176.094 -0.014 0.000 1.041 173 V CA 1.186 63.469 62.300 -0.029 0.000 1.057 173 V CB 0.077 31.878 31.823 -0.036 0.000 0.711 173 V HN 0.943 nan 8.190 nan 0.000 0.468 174 D N -1.611 118.782 120.400 -0.011 0.000 2.610 174 D HA 0.502 5.142 4.640 0.000 0.000 0.271 174 D C -1.607 174.700 176.300 0.011 0.000 1.174 174 D CA -0.121 53.881 54.000 0.003 0.000 0.949 174 D CB 2.699 43.501 40.800 0.004 0.000 1.430 174 D HN 0.022 nan 8.370 nan 0.000 0.467 175 V N 0.578 120.506 119.914 0.024 0.000 2.777 175 V HA 0.590 4.710 4.120 0.000 0.000 0.306 175 V C -1.414 174.698 176.094 0.030 0.000 1.112 175 V CA -0.551 61.770 62.300 0.036 0.000 0.917 175 V CB 1.591 33.453 31.823 0.066 0.000 1.018 175 V HN 0.558 nan 8.190 nan 0.000 0.426 176 I N 8.634 129.222 120.570 0.029 0.000 2.621 176 I HA 0.390 4.560 4.170 0.000 0.000 0.276 176 I C -1.502 174.630 176.117 0.025 0.000 1.118 176 I CA -1.787 59.527 61.300 0.024 0.000 1.159 176 I CB 2.038 40.051 38.000 0.020 0.000 1.357 176 I HN 0.528 nan 8.210 nan 0.000 0.513 177 P HA -0.240 nan 4.420 nan 0.000 0.216 177 P C 1.403 178.713 177.300 0.018 0.000 1.153 177 P CA 1.437 64.549 63.100 0.019 0.000 0.858 177 P CB 0.488 32.196 31.700 0.013 0.000 0.789 178 E N 0.591 120.801 120.200 0.017 0.000 2.108 178 E HA -0.249 4.101 4.350 0.000 0.000 0.203 178 E C 1.761 178.372 176.600 0.019 0.000 1.022 178 E CA 1.990 58.399 56.400 0.016 0.000 0.823 178 E CB -0.579 29.129 29.700 0.014 0.000 0.744 178 E HN 0.118 nan 8.360 nan 0.000 0.456 179 E N -1.326 118.887 120.200 0.021 0.000 2.526 179 E HA 0.173 4.523 4.350 0.000 0.000 0.208 179 E C -0.332 176.288 176.600 0.033 0.000 0.997 179 E CA 0.235 56.650 56.400 0.025 0.000 0.961 179 E CB 0.483 30.196 29.700 0.022 0.000 1.030 179 E HN 0.279 nan 8.360 nan 0.000 0.483 180 N N -0.286 118.434 118.700 0.033 0.000 2.967 180 N HA -0.153 4.587 4.740 0.000 0.000 0.241 180 N C -0.563 174.974 175.510 0.045 0.000 0.983 180 N CA 0.348 53.422 53.050 0.040 0.000 0.918 180 N CB -0.889 37.629 38.487 0.051 0.000 1.109 180 N HN 0.112 nan 8.380 nan 0.000 0.567 181 L N 0.492 121.738 121.223 0.038 0.000 2.540 181 L HA 0.622 4.962 4.340 0.000 0.000 0.215 181 L C 0.628 177.519 176.870 0.034 0.000 1.204 181 L CA 0.015 54.875 54.840 0.034 0.000 0.841 181 L CB -0.026 42.047 42.059 0.023 0.000 1.420 181 L HN 0.261 nan 8.230 nan 0.000 0.519 182 L N 0.486 121.721 121.223 0.020 0.000 3.481 182 L HA 0.401 4.741 4.340 0.000 0.000 0.267 182 L C -1.922 174.936 176.870 -0.021 0.000 0.972 182 L CA -0.322 54.523 54.840 0.008 0.000 1.150 182 L CB 0.710 42.780 42.059 0.017 0.000 1.902 182 L HN 0.231 nan 8.230 nan 0.000 0.561 183 L N 5.333 126.538 121.223 -0.030 0.000 2.329 183 L HA 0.934 5.274 4.340 0.000 0.000 0.279 183 L C -0.188 176.643 176.870 -0.065 0.000 1.014 183 L CA -0.430 54.384 54.840 -0.042 0.000 0.814 183 L CB 1.992 44.032 42.059 -0.032 0.000 1.257 183 L HN 0.548 nan 8.230 nan 0.000 0.424 184 V N -0.566 119.306 119.914 -0.070 0.000 3.102 184 V HA 0.574 4.694 4.120 0.000 0.000 0.312 184 V C -0.015 176.038 176.094 -0.068 0.000 1.135 184 V CA -1.283 60.968 62.300 -0.082 0.000 1.022 184 V CB 1.792 33.554 31.823 -0.102 0.000 1.056 184 V HN 0.446 nan 8.190 nan 0.000 0.436 185 K N 1.975 122.336 120.400 -0.065 0.000 2.024 185 K HA 0.205 4.525 4.320 0.000 0.000 0.210 185 K C 1.403 177.970 176.600 -0.054 0.000 1.181 185 K CA 1.112 57.365 56.287 -0.057 0.000 1.234 185 K CB -0.751 31.719 32.500 -0.050 0.000 1.179 185 K HN 1.394 nan 8.250 nan 0.000 0.230 186 G N 1.882 110.649 108.800 -0.055 0.000 4.300 186 G HA2 -0.398 3.562 3.960 0.000 0.000 0.222 186 G HA3 -0.398 3.562 3.960 0.000 0.000 0.222 186 G C 0.272 175.146 174.900 -0.043 0.000 1.344 186 G CA 0.307 45.377 45.100 -0.050 0.000 1.014 186 G HN 0.713 nan 8.290 nan 0.000 0.641 187 A N 0.544 123.340 122.820 -0.040 0.000 2.412 187 A HA 0.760 5.080 4.320 0.000 0.000 0.334 187 A C 0.137 177.700 177.584 -0.035 0.000 1.419 187 A CA 0.472 52.488 52.037 -0.034 0.000 0.930 187 A CB 0.824 19.807 19.000 -0.028 0.000 1.149 187 A HN 2.085 nan 8.150 nan 0.000 0.515 188 V N 0.913 120.807 119.914 -0.034 0.000 2.864 188 V HA 0.841 4.961 4.120 0.000 0.000 0.314 188 V C -2.745 173.333 176.094 -0.026 0.000 1.073 188 V CA -2.382 59.899 62.300 -0.032 0.000 0.956 188 V CB 1.850 33.652 31.823 -0.034 0.000 1.023 188 V HN 0.622 nan 8.190 nan 0.000 0.435 189 P HA 0.482 nan 4.420 nan 0.000 0.269 189 P C 0.314 177.600 177.300 -0.023 0.000 1.215 189 P CA 1.504 64.590 63.100 -0.024 0.000 0.780 189 P CB 0.675 32.364 31.700 -0.019 0.000 0.898 190 G N 2.060 110.841 108.800 -0.031 0.000 2.699 190 G HA2 -0.062 3.898 3.960 0.000 0.000 0.686 190 G HA3 -0.062 3.898 3.960 0.000 0.000 0.686 190 G C -3.058 171.824 174.900 -0.029 0.000 1.301 190 G CA -0.782 44.300 45.100 -0.030 0.000 0.816 190 G HN 0.605 nan 8.290 nan 0.000 0.595 191 P HA 0.171 nan 4.420 nan 0.000 0.272 191 P C 0.291 177.578 177.300 -0.021 0.000 1.240 191 P CA -0.295 62.788 63.100 -0.029 0.000 0.791 191 P CB 0.441 32.123 31.700 -0.030 0.000 0.978 192 N N -0.495 118.193 118.700 -0.020 0.000 2.441 192 N HA 0.278 5.018 4.740 0.000 0.000 0.251 192 N C 1.391 176.892 175.510 -0.016 0.000 1.242 192 N CA 1.198 54.239 53.050 -0.016 0.000 0.898 192 N CB -0.222 38.256 38.487 -0.016 0.000 1.100 192 N HN 0.771 nan 8.380 nan 0.000 0.443 193 G N 0.045 108.838 108.800 -0.012 0.000 2.199 193 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 193 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 193 G C 0.478 175.368 174.900 -0.017 0.000 0.982 193 G CA -0.079 45.010 45.100 -0.018 0.000 0.632 193 G HN 0.868 nan 8.290 nan 0.000 0.529 194 G N -0.129 108.666 108.800 -0.008 0.000 2.483 194 G HA2 0.546 4.506 3.960 0.000 0.000 0.248 194 G HA3 0.546 4.506 3.960 0.000 0.000 0.248 194 G C 0.331 175.243 174.900 0.021 0.000 1.248 194 G CA 0.122 45.221 45.100 -0.001 0.000 0.838 194 G HN 1.195 nan 8.290 nan 0.000 0.566 195 L N 2.618 123.858 121.223 0.029 0.000 2.397 195 L HA 0.615 4.955 4.340 0.000 0.000 0.271 195 L C 0.351 177.266 176.870 0.075 0.000 1.148 195 L CA -0.598 54.288 54.840 0.077 0.000 0.825 195 L CB 1.009 43.115 42.059 0.078 0.000 1.117 195 L HN 0.476 nan 8.230 nan 0.000 0.456 196 V N 4.352 124.326 119.914 0.100 0.000 3.167 196 V HA 0.685 4.805 4.120 0.000 0.000 0.310 196 V C -0.677 175.454 176.094 0.062 0.000 1.207 196 V CA -0.719 61.616 62.300 0.059 0.000 1.059 196 V CB 1.893 33.735 31.823 0.032 0.000 1.079 196 V HN 0.932 nan 8.190 nan 0.000 0.446 197 I N 0.313 120.901 120.570 0.029 0.000 2.934 197 I HA 0.912 5.082 4.170 0.000 0.000 0.306 197 I C -1.719 174.395 176.117 -0.005 0.000 1.110 197 I CA -1.065 60.245 61.300 0.018 0.000 1.019 197 I CB 2.530 40.547 38.000 0.027 0.000 1.227 197 I HN 0.546 nan 8.210 nan 0.000 0.434 198 V N 5.979 125.894 119.914 0.001 0.000 2.524 198 V HA 0.537 4.657 4.120 0.000 0.000 0.297 198 V C 0.149 176.279 176.094 0.060 0.000 1.035 198 V CA -0.435 61.846 62.300 -0.032 0.000 0.867 198 V CB 1.384 33.154 31.823 -0.088 0.000 1.004 198 V HN 0.908 nan 8.190 nan 0.000 0.426 199 R N 2.388 122.887 120.500 -0.002 0.000 1.933 199 R HA 0.514 4.854 4.340 0.000 0.000 0.167 199 R C -0.323 176.036 176.300 0.099 0.000 1.823 199 R CA 0.138 56.268 56.100 0.049 0.000 1.418 199 R CB 0.422 30.722 30.300 0.000 0.000 1.174 199 R HN 0.800 nan 8.270 nan 0.000 0.476 200 E N 0.772 120.977 120.200 0.009 0.000 3.302 200 E HA -0.019 4.331 4.350 0.000 0.000 0.312 200 E C -1.363 175.233 176.600 -0.007 0.000 1.167 200 E CA -0.160 56.248 56.400 0.014 0.000 0.919 200 E CB -0.361 29.397 29.700 0.096 0.000 1.106 200 E HN 0.164 nan 8.360 nan 0.000 0.496 201 T N 2.679 117.222 114.554 -0.019 0.000 2.716 201 T HA 0.113 4.463 4.350 0.000 0.000 0.335 201 T C 0.760 175.457 174.700 -0.006 0.000 1.081 201 T CA 0.211 62.300 62.100 -0.018 0.000 1.073 201 T CB 0.196 69.052 68.868 -0.019 0.000 0.993 201 T HN 0.385 nan 8.240 nan 0.000 0.547 202 K N 0.341 120.738 120.400 -0.005 0.000 2.681 202 K HA 0.168 4.488 4.320 0.000 0.000 0.211 202 K C 1.437 178.037 176.600 0.000 0.000 1.075 202 K CA -0.181 56.107 56.287 0.001 0.000 1.141 202 K CB 0.246 32.746 32.500 0.001 0.000 0.896 202 K HN 0.470 nan 8.250 nan 0.000 0.470 203 K N -0.012 120.387 120.400 -0.002 0.000 2.281 203 K HA -0.093 4.227 4.320 0.000 0.000 0.203 203 K C 1.088 177.689 176.600 0.002 0.000 1.046 203 K CA 1.834 58.120 56.287 -0.002 0.000 0.938 203 K CB 0.179 32.677 32.500 -0.004 0.000 0.737 203 K HN 0.080 nan 8.250 nan 0.000 0.458 204 A N -1.542 121.280 122.820 0.004 0.000 1.570 204 A HA 0.690 5.010 4.320 0.000 0.000 0.212 204 A C 0.206 177.796 177.584 0.009 0.000 1.855 204 A CA 0.237 52.278 52.037 0.006 0.000 1.415 204 A CB 0.251 19.255 19.000 0.007 0.000 1.376 204 A HN 0.558 nan 8.150 nan 0.000 0.370 205 A N 0.000 122.826 122.820 0.011 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486