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 1nn3_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.304 176.300 0.007 0.000 0.893 4 R CA 0.000 56.104 56.100 0.007 0.000 0.921 4 R CB 0.000 30.306 30.300 0.011 0.000 0.687 5 R N 0.972 121.473 120.500 0.002 0.000 2.738 5 R HA 0.414 4.754 4.340 -0.001 0.000 0.268 5 R C 0.328 176.625 176.300 -0.004 0.000 1.062 5 R CA 0.042 56.141 56.100 -0.002 0.000 1.158 5 R CB 0.448 30.743 30.300 -0.007 0.000 1.046 5 R HN 0.489 nan 8.270 nan 0.000 0.493 6 G N 0.007 108.801 108.800 -0.009 0.000 2.599 6 G HA2 0.433 4.393 3.960 -0.001 0.000 0.264 6 G HA3 0.433 4.393 3.960 -0.001 0.000 0.264 6 G C -0.749 174.128 174.900 -0.039 0.000 1.200 6 G CA -0.491 44.597 45.100 -0.020 0.000 0.896 6 G HN 0.841 nan 8.290 nan 0.000 0.536 7 A N -0.584 122.202 122.820 -0.058 0.000 2.293 7 A HA 0.618 4.938 4.320 -0.001 0.000 0.302 7 A C -0.629 176.899 177.584 -0.092 0.000 1.119 7 A CA -0.512 51.480 52.037 -0.075 0.000 0.823 7 A CB 1.340 20.287 19.000 -0.088 0.000 1.097 7 A HN 0.907 nan 8.150 nan 0.000 0.491 8 L N 2.722 123.879 121.223 -0.110 0.000 2.277 8 L HA 0.590 4.930 4.340 -0.001 0.000 0.284 8 L C -0.973 175.797 176.870 -0.168 0.000 1.028 8 L CA 0.009 54.760 54.840 -0.148 0.000 0.835 8 L CB 0.181 42.136 42.059 -0.174 0.000 1.215 8 L HN 0.528 nan 8.230 nan 0.000 0.425 9 I N 5.636 126.112 120.570 -0.156 0.000 2.362 9 I HA 0.426 4.596 4.170 -0.001 0.000 0.289 9 I C -0.637 175.393 176.117 -0.146 0.000 0.994 9 I CA -0.783 60.431 61.300 -0.144 0.000 1.158 9 I CB 1.875 39.807 38.000 -0.113 0.000 1.315 9 I HN 0.225 nan 8.210 nan 0.000 0.451 10 V N 7.309 127.135 119.914 -0.147 0.000 2.513 10 V HA 0.428 4.547 4.120 -0.001 0.000 0.299 10 V C -0.291 175.781 176.094 -0.037 0.000 1.035 10 V CA -0.648 61.599 62.300 -0.088 0.000 0.889 10 V CB 2.033 33.825 31.823 -0.051 0.000 0.988 10 V HN 0.382 nan 8.190 nan 0.000 0.440 11 L N 5.034 126.265 121.223 0.013 0.000 2.296 11 L HA 0.616 4.956 4.340 -0.001 0.000 0.286 11 L C 0.151 177.060 176.870 0.065 0.000 1.023 11 L CA 0.197 55.044 54.840 0.011 0.000 0.812 11 L CB 1.373 43.426 42.059 -0.010 0.000 1.223 11 L HN 0.574 nan 8.230 nan 0.000 0.421 12 E N 1.488 121.710 120.200 0.035 0.000 2.378 12 E HA 0.915 5.265 4.350 -0.001 0.000 0.265 12 E C -0.452 175.904 176.600 -0.408 0.000 0.932 12 E CA -0.803 55.615 56.400 0.031 0.000 0.795 12 E CB 2.556 32.440 29.700 0.307 0.000 1.296 12 E HN 0.631 nan 8.360 nan 0.000 0.438 13 G N -0.594 107.836 108.800 -0.617 0.000 2.350 13 G HA2 0.233 4.193 3.960 -0.001 0.000 0.304 13 G HA3 0.233 4.193 3.960 -0.001 0.000 0.304 13 G C -0.399 174.299 174.900 -0.337 0.000 1.421 13 G CA -0.370 44.128 45.100 -1.002 0.000 0.934 13 G HN 0.446 nan 8.290 nan 0.000 0.632 14 V N -1.228 118.582 119.914 -0.174 0.000 3.503 14 V HA 0.520 4.640 4.120 -0.001 0.000 0.300 14 V C 0.368 176.576 176.094 0.189 0.000 1.099 14 V CA -0.184 62.239 62.300 0.205 0.000 1.117 14 V CB 0.475 32.423 31.823 0.209 0.000 1.122 14 V HN 0.657 nan 8.190 nan 0.000 0.476 15 D N 0.839 121.427 120.400 0.312 0.000 2.488 15 D HA 0.264 4.904 4.640 -0.001 0.000 0.238 15 D C 0.934 177.299 176.300 0.108 0.000 1.138 15 D CA 0.884 55.020 54.000 0.226 0.000 0.873 15 D CB -0.000 40.994 40.800 0.323 0.000 1.183 15 D HN 0.726 nan 8.370 nan 0.000 0.458 16 R N 0.791 121.321 120.500 0.051 0.000 3.908 16 R HA -0.241 4.099 4.340 -0.001 0.000 0.381 16 R C 0.881 177.163 176.300 -0.029 0.000 1.135 16 R CA 0.738 56.837 56.100 -0.002 0.000 0.990 16 R CB -1.723 28.554 30.300 -0.038 0.000 1.557 16 R HN 0.476 nan 8.270 nan 0.000 0.535 17 A N 0.026 122.819 122.820 -0.045 0.000 2.067 17 A HA 0.369 4.689 4.320 -0.001 0.000 0.217 17 A C 1.608 179.151 177.584 -0.069 0.000 1.156 17 A CA 1.553 53.542 52.037 -0.080 0.000 0.683 17 A CB 0.241 19.146 19.000 -0.157 0.000 0.808 17 A HN 0.980 nan 8.150 nan 0.000 0.455 18 G N -0.838 107.931 108.800 -0.050 0.000 2.141 18 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.164 18 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.164 18 G C 0.707 175.585 174.900 -0.036 0.000 1.009 18 G CA 0.462 45.539 45.100 -0.038 0.000 0.677 18 G HN 0.438 nan 8.290 nan 0.000 0.508 19 K N 0.538 120.915 120.400 -0.040 0.000 2.009 19 K HA -0.070 4.250 4.320 -0.001 0.000 0.210 19 K C 2.618 179.211 176.600 -0.012 0.000 1.049 19 K CA 1.861 58.131 56.287 -0.028 0.000 0.929 19 K CB -0.261 32.232 32.500 -0.012 0.000 0.714 19 K HN 0.315 nan 8.250 nan 0.000 0.440 20 S N 0.487 116.183 115.700 -0.007 0.000 2.355 20 S HA -0.110 4.360 4.470 -0.001 0.000 0.222 20 S C 2.105 176.695 174.600 -0.017 0.000 1.031 20 S CA 1.653 59.848 58.200 -0.008 0.000 0.993 20 S CB -0.378 62.819 63.200 -0.004 0.000 0.859 20 S HN 0.332 nan 8.310 nan 0.000 0.453 21 T N 2.501 117.044 114.554 -0.019 0.000 2.684 21 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 21 T C 1.910 176.595 174.700 -0.026 0.000 1.036 21 T CA 1.143 63.227 62.100 -0.027 0.000 1.148 21 T CB -0.309 68.544 68.868 -0.026 0.000 0.863 21 T HN 0.301 nan 8.240 nan 0.000 0.436 22 Q N 1.056 120.849 119.800 -0.010 0.000 2.230 22 Q HA -0.031 4.309 4.340 -0.001 0.000 0.202 22 Q C 2.763 178.774 176.000 0.018 0.000 0.963 22 Q CA 1.398 57.211 55.803 0.017 0.000 0.866 22 Q CB -0.544 28.208 28.738 0.023 0.000 0.931 22 Q HN 0.722 nan 8.270 nan 0.000 0.452 23 S N 0.627 116.326 115.700 -0.003 0.000 2.368 23 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 23 S C 1.947 176.539 174.600 -0.014 0.000 1.029 23 S CA 0.565 58.760 58.200 -0.008 0.000 0.988 23 S CB -0.245 62.946 63.200 -0.015 0.000 0.838 23 S HN 0.276 nan 8.310 nan 0.000 0.462 24 R N 1.595 122.080 120.500 -0.025 0.000 2.073 24 R HA 0.056 4.395 4.340 -0.001 0.000 0.234 24 R C 2.530 178.801 176.300 -0.048 0.000 1.134 24 R CA 1.519 57.597 56.100 -0.036 0.000 0.952 24 R CB -0.289 29.985 30.300 -0.042 0.000 0.850 24 R HN 0.461 nan 8.270 nan 0.000 0.433 25 K N 0.419 120.775 120.400 -0.074 0.000 2.148 25 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 25 K C 2.039 178.614 176.600 -0.041 0.000 1.050 25 K CA 0.806 56.990 56.287 -0.173 0.000 0.942 25 K CB -0.161 32.108 32.500 -0.385 0.000 0.724 25 K HN 0.026 nan 8.250 nan 0.000 0.446 26 L N 0.978 122.249 121.223 0.081 0.000 2.027 26 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 26 L C 2.008 178.917 176.870 0.065 0.000 1.074 26 L CA 1.497 56.421 54.840 0.141 0.000 0.745 26 L CB -0.408 41.693 42.059 0.070 0.000 0.898 26 L HN -0.126 nan 8.230 nan 0.000 0.433 27 V N 0.142 120.066 119.914 0.017 0.000 2.332 27 V HA -0.335 3.785 4.120 -0.001 0.000 0.248 27 V C 2.623 178.727 176.094 0.016 0.000 1.055 27 V CA 2.094 64.396 62.300 0.004 0.000 1.038 27 V CB -0.765 31.049 31.823 -0.013 0.000 0.651 27 V HN 0.655 nan 8.190 nan 0.000 0.450 28 E N 0.334 120.537 120.200 0.005 0.000 2.058 28 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 28 E C 2.214 178.835 176.600 0.034 0.000 0.997 28 E CA 1.565 57.967 56.400 0.002 0.000 0.801 28 E CB -0.249 29.431 29.700 -0.034 0.000 0.746 28 E HN 0.558 nan 8.360 nan 0.000 0.450 29 A N 1.060 123.924 122.820 0.072 0.000 1.898 29 A HA -0.108 4.212 4.320 -0.001 0.000 0.216 29 A C 2.247 179.901 177.584 0.117 0.000 1.181 29 A CA 1.045 53.158 52.037 0.125 0.000 0.620 29 A CB -0.603 18.560 19.000 0.271 0.000 0.819 29 A HN 0.318 nan 8.150 nan 0.000 0.442 30 L N -0.804 120.481 121.223 0.103 0.000 2.017 30 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 30 L C 2.704 179.681 176.870 0.179 0.000 1.073 30 L CA 1.381 56.306 54.840 0.141 0.000 0.745 30 L CB -0.734 41.327 42.059 0.004 0.000 0.894 30 L HN 0.477 nan 8.230 nan 0.000 0.432 31 C N -0.243 119.116 119.300 0.098 0.000 2.435 31 C HA -0.089 4.370 4.460 -0.001 0.000 0.279 31 C C 3.054 178.075 174.990 0.052 0.000 1.321 31 C CA 0.622 59.684 59.018 0.072 0.000 1.752 31 C CB -1.041 26.722 27.740 0.038 0.000 1.959 31 C HN 0.599 nan 8.230 nan 0.000 0.500 32 A N 0.008 122.858 122.820 0.050 0.000 2.121 32 A HA 0.266 4.585 4.320 -0.001 0.000 0.218 32 A C 2.002 179.602 177.584 0.027 0.000 1.154 32 A CA 1.542 53.599 52.037 0.033 0.000 0.679 32 A CB -0.390 18.629 19.000 0.032 0.000 0.795 32 A HN 0.580 nan 8.150 nan 0.000 0.458 33 A N -1.707 121.142 122.820 0.049 0.000 2.415 33 A HA 0.463 4.783 4.320 -0.001 0.000 0.248 33 A C 1.562 179.087 177.584 -0.098 0.000 1.299 33 A CA 0.908 52.952 52.037 0.011 0.000 0.899 33 A CB -0.930 18.115 19.000 0.076 0.000 0.997 33 A HN 1.730 nan 8.150 nan 0.000 0.506 34 G N -0.896 107.862 108.800 -0.070 0.000 2.176 34 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.253 34 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.253 34 G C 0.192 175.007 174.900 -0.142 0.000 0.979 34 G CA 0.297 45.327 45.100 -0.117 0.000 0.641 34 G HN 0.676 nan 8.290 nan 0.000 0.530 35 H N 0.208 119.276 119.070 -0.004 0.000 2.547 35 H HA 0.442 4.998 4.556 -0.000 0.000 0.362 35 H C 0.694 176.017 175.328 -0.007 0.000 1.181 35 H CA -0.068 55.976 56.048 -0.007 0.000 1.376 35 H CB 0.616 30.374 29.762 -0.008 0.000 1.488 35 H HN 0.218 nan 8.280 nan 0.000 0.583 36 R N 0.839 121.418 120.500 0.132 0.000 2.204 36 R HA 0.551 4.891 4.340 -0.001 0.000 0.341 36 R C -0.720 175.610 176.300 0.050 0.000 1.035 36 R CA -0.423 55.717 56.100 0.065 0.000 0.887 36 R CB 0.897 31.220 30.300 0.039 0.000 1.114 36 R HN 0.574 nan 8.270 nan 0.000 0.473 37 A N 3.152 125.991 122.820 0.032 0.000 2.515 37 A HA 0.565 4.885 4.320 -0.001 0.000 0.298 37 A C -1.058 176.522 177.584 -0.008 0.000 1.059 37 A CA -0.794 51.243 52.037 -0.000 0.000 0.698 37 A CB 1.683 20.676 19.000 -0.012 0.000 1.289 37 A HN 0.670 nan 8.150 nan 0.000 0.404 38 E N 0.276 120.462 120.200 -0.023 0.000 2.367 38 E HA 0.475 4.825 4.350 -0.001 0.000 0.273 38 E C -1.664 174.912 176.600 -0.040 0.000 0.903 38 E CA -0.930 55.454 56.400 -0.027 0.000 0.764 38 E CB 2.629 32.314 29.700 -0.025 0.000 1.252 38 E HN 0.498 nan 8.360 nan 0.000 0.446 39 L N 2.710 123.907 121.223 -0.044 0.000 2.312 39 L HA 0.494 4.833 4.340 -0.001 0.000 0.281 39 L C -1.475 175.346 176.870 -0.082 0.000 1.070 39 L CA -0.027 54.779 54.840 -0.057 0.000 0.805 39 L CB 0.523 42.552 42.059 -0.050 0.000 1.174 39 L HN 0.470 nan 8.230 nan 0.000 0.434 40 L N 4.982 126.141 121.223 -0.106 0.000 2.327 40 L HA 0.750 5.089 4.340 -0.001 0.000 0.258 40 L C -0.751 175.978 176.870 -0.236 0.000 1.024 40 L CA -1.077 53.649 54.840 -0.190 0.000 0.825 40 L CB 2.055 43.996 42.059 -0.197 0.000 1.386 40 L HN 0.657 nan 8.230 nan 0.000 0.417 41 R N 0.898 121.151 120.500 -0.412 0.000 2.774 41 R HA 0.612 4.952 4.340 -0.001 0.000 0.272 41 R C -2.214 173.702 176.300 -0.640 0.000 1.000 41 R CA -0.620 55.291 56.100 -0.314 0.000 0.906 41 R CB 1.479 31.699 30.300 -0.132 0.000 1.227 41 R HN 0.378 nan 8.270 nan 0.000 0.468 42 F N 1.450 121.457 119.950 0.095 0.000 2.556 42 F HA 0.522 5.049 4.527 -0.000 0.000 0.314 42 F C -1.927 173.952 175.800 0.131 0.000 1.106 42 F CA -1.928 56.142 58.000 0.117 0.000 0.911 42 F CB 2.684 41.760 39.000 0.128 0.000 1.190 42 F HN 0.361 nan 8.300 nan 0.000 0.448 43 P HA 0.039 nan 4.420 nan 0.000 0.271 43 P C -0.858 176.535 177.300 0.155 0.000 1.218 43 P CA -0.237 63.093 63.100 0.383 0.000 0.780 43 P CB 1.188 33.108 31.700 0.368 0.000 0.901 44 E N 2.234 122.512 120.200 0.130 0.000 1.941 44 E HA 0.086 4.436 4.350 -0.001 0.000 0.275 44 E C 0.675 177.291 176.600 0.028 0.000 1.113 44 E CA -0.068 56.315 56.400 -0.028 0.000 0.878 44 E CB -0.175 29.476 29.700 -0.082 0.000 1.070 44 E HN 0.190 nan 8.360 nan 0.000 0.399 45 R N 2.045 122.552 120.500 0.013 0.000 2.339 45 R HA -0.023 4.317 4.340 -0.001 0.000 0.199 45 R C 1.457 177.759 176.300 0.003 0.000 1.018 45 R CA 0.933 57.041 56.100 0.014 0.000 1.036 45 R CB 0.051 30.360 30.300 0.015 0.000 0.899 45 R HN 0.515 nan 8.270 nan 0.000 0.473 46 S N -0.305 115.394 115.700 -0.001 0.000 2.470 46 S HA -0.069 4.401 4.470 -0.001 0.000 0.225 46 S C 1.313 175.915 174.600 0.004 0.000 1.006 46 S CA 0.392 58.590 58.200 -0.002 0.000 0.934 46 S CB -0.195 62.999 63.200 -0.009 0.000 0.778 46 S HN 0.302 nan 8.310 nan 0.000 0.517 47 T N -0.116 114.445 114.554 0.013 0.000 2.788 47 T HA 0.382 4.731 4.350 -0.001 0.000 0.280 47 T C 0.827 175.532 174.700 0.009 0.000 0.984 47 T CA -0.488 61.622 62.100 0.017 0.000 0.972 47 T CB 0.690 69.578 68.868 0.034 0.000 1.039 47 T HN 0.234 nan 8.240 nan 0.000 0.530 48 E N 0.011 120.216 120.200 0.008 0.000 2.070 48 E HA -0.126 4.224 4.350 -0.001 0.000 0.197 48 E C 2.021 178.616 176.600 -0.008 0.000 1.004 48 E CA 1.538 57.939 56.400 0.001 0.000 0.805 48 E CB -0.378 29.325 29.700 0.003 0.000 0.744 48 E HN 0.627 nan 8.360 nan 0.000 0.451 49 I N 0.638 121.206 120.570 -0.005 0.000 2.226 49 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 49 I C 2.547 178.636 176.117 -0.046 0.000 1.100 49 I CA 1.185 62.469 61.300 -0.025 0.000 1.374 49 I CB -0.548 37.446 38.000 -0.010 0.000 1.057 49 I HN 0.192 nan 8.210 nan 0.000 0.413 50 G N 0.798 109.589 108.800 -0.015 0.000 2.432 50 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.219 50 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.219 50 G C 1.726 176.611 174.900 -0.025 0.000 1.135 50 G CA 0.538 45.629 45.100 -0.015 0.000 0.767 50 G HN 0.333 nan 8.290 nan 0.000 0.550 51 K N -0.153 120.236 120.400 -0.018 0.000 2.097 51 K HA 0.118 4.438 4.320 -0.001 0.000 0.205 51 K C 2.429 179.016 176.600 -0.022 0.000 1.050 51 K CA 0.570 56.848 56.287 -0.015 0.000 0.938 51 K CB -0.226 32.269 32.500 -0.009 0.000 0.718 51 K HN 0.268 nan 8.250 nan 0.000 0.442 52 L N 0.758 121.959 121.223 -0.037 0.000 2.093 52 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 52 L C 2.247 179.082 176.870 -0.059 0.000 1.085 52 L CA 1.037 55.851 54.840 -0.042 0.000 0.755 52 L CB -0.437 41.586 42.059 -0.060 0.000 0.904 52 L HN 0.172 nan 8.230 nan 0.000 0.435 53 L N -1.152 119.994 121.223 -0.129 0.000 2.093 53 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 53 L C 2.828 179.683 176.870 -0.025 0.000 1.085 53 L CA 1.086 55.803 54.840 -0.205 0.000 0.755 53 L CB -0.453 41.357 42.059 -0.416 0.000 0.904 53 L HN 0.216 nan 8.230 nan 0.000 0.435 54 S N -0.914 114.779 115.700 -0.012 0.000 2.368 54 S HA -0.204 4.265 4.470 -0.001 0.000 0.224 54 S C 2.307 176.913 174.600 0.010 0.000 1.029 54 S CA 1.652 59.861 58.200 0.015 0.000 0.988 54 S CB -0.139 63.065 63.200 0.007 0.000 0.838 54 S HN 0.430 nan 8.310 nan 0.000 0.462 55 S N -0.415 115.293 115.700 0.013 0.000 2.368 55 S HA -0.166 4.303 4.470 -0.001 0.000 0.225 55 S C 1.729 176.344 174.600 0.025 0.000 1.030 55 S CA 1.519 59.726 58.200 0.012 0.000 0.999 55 S CB -0.776 62.434 63.200 0.016 0.000 0.844 55 S HN 0.745 nan 8.310 nan 0.000 0.459 56 Y N 1.935 122.191 120.300 -0.073 0.000 2.128 56 Y HA -0.047 4.503 4.550 -0.001 0.000 0.284 56 Y C 1.919 177.758 175.900 -0.103 0.000 1.154 56 Y CA 1.853 59.906 58.100 -0.078 0.000 1.149 56 Y CB -0.567 37.844 38.460 -0.083 0.000 0.976 56 Y HN 0.267 nan 8.280 nan 0.000 0.505 57 L N 0.006 121.145 121.223 -0.139 0.000 2.131 57 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 57 L C 2.249 178.970 176.870 -0.248 0.000 1.092 57 L CA 1.499 56.182 54.840 -0.262 0.000 0.759 57 L CB -0.527 41.508 42.059 -0.040 0.000 0.903 57 L HN 0.319 nan 8.230 nan 0.000 0.435 58 Q N 0.029 119.738 119.800 -0.151 0.000 2.451 58 Q HA -0.060 4.279 4.340 -0.001 0.000 0.206 58 Q C 0.222 176.137 176.000 -0.140 0.000 0.947 58 Q CA 0.119 55.852 55.803 -0.117 0.000 0.937 58 Q CB 0.280 28.980 28.738 -0.063 0.000 1.025 58 Q HN 0.306 nan 8.270 nan 0.000 0.511 59 K N -0.982 119.296 120.400 -0.203 0.000 3.339 59 K HA -0.231 4.089 4.320 -0.001 0.000 0.299 59 K C 0.369 176.911 176.600 -0.098 0.000 1.270 59 K CA 0.800 56.976 56.287 -0.186 0.000 0.875 59 K CB -1.016 31.383 32.500 -0.168 0.000 1.298 59 K HN 0.149 nan 8.250 nan 0.000 0.485 60 K N 0.731 121.090 120.400 -0.069 0.000 2.365 60 K HA 0.003 4.323 4.320 -0.001 0.000 0.197 60 K C 0.661 177.255 176.600 -0.010 0.000 1.042 60 K CA 0.987 57.254 56.287 -0.032 0.000 0.987 60 K CB 0.385 32.872 32.500 -0.023 0.000 0.779 60 K HN 0.402 nan 8.250 nan 0.000 0.484 61 S N -0.220 115.481 115.700 0.003 0.000 2.579 61 S HA 0.366 4.836 4.470 -0.001 0.000 0.272 61 S C -1.603 173.055 174.600 0.097 0.000 1.141 61 S CA -1.219 57.009 58.200 0.046 0.000 0.843 61 S CB 2.258 65.495 63.200 0.061 0.000 1.122 61 S HN -0.124 nan 8.310 nan 0.000 0.468 62 D N 0.767 121.236 120.400 0.116 0.000 2.256 62 D HA 0.659 5.299 4.640 -0.001 0.000 0.246 62 D C -0.930 175.483 176.300 0.187 0.000 1.042 62 D CA -0.262 53.845 54.000 0.178 0.000 0.841 62 D CB 2.092 42.956 40.800 0.106 0.000 1.223 62 D HN 0.430 nan 8.370 nan 0.000 0.470 63 V N 1.580 121.636 119.914 0.236 0.000 2.760 63 V HA 0.120 4.240 4.120 -0.001 0.000 0.309 63 V C 0.288 176.416 176.094 0.056 0.000 1.077 63 V CA -0.980 61.348 62.300 0.047 0.000 0.910 63 V CB 2.340 34.054 31.823 -0.181 0.000 1.008 63 V HN 0.433 nan 8.190 nan 0.000 0.424 64 E N 2.507 122.752 120.200 0.075 0.000 2.502 64 E HA -0.070 4.280 4.350 -0.001 0.000 0.261 64 E C 0.417 177.103 176.600 0.144 0.000 0.974 64 E CA 0.212 56.691 56.400 0.132 0.000 0.936 64 E CB 0.937 30.721 29.700 0.139 0.000 0.926 64 E HN 0.666 nan 8.360 nan 0.000 0.459 65 D N 3.338 123.855 120.400 0.194 0.000 2.149 65 D HA -0.169 4.470 4.640 -0.001 0.000 0.198 65 D C 1.465 177.854 176.300 0.148 0.000 0.990 65 D CA 1.388 55.467 54.000 0.131 0.000 0.839 65 D CB -0.052 40.824 40.800 0.126 0.000 0.948 65 D HN 0.562 nan 8.370 nan 0.000 0.460 66 H N -0.111 119.158 119.070 0.332 0.000 2.363 66 H HA 0.079 4.635 4.556 -0.001 0.000 0.301 66 H C 2.359 177.922 175.328 0.392 0.000 1.074 66 H CA 1.262 57.572 56.048 0.435 0.000 1.354 66 H CB -0.143 29.785 29.762 0.276 0.000 1.397 66 H HN -0.055 nan 8.280 nan 0.000 0.516 67 S N -0.041 115.871 115.700 0.354 0.000 2.359 67 S HA -0.180 4.290 4.470 -0.001 0.000 0.224 67 S C 2.372 177.049 174.600 0.128 0.000 1.035 67 S CA 1.222 59.546 58.200 0.207 0.000 1.018 67 S CB -0.539 62.727 63.200 0.110 0.000 0.876 67 S HN 0.229 nan 8.310 nan 0.000 0.448 68 V N 1.363 121.303 119.914 0.044 0.000 2.427 68 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 68 V C 2.193 178.386 176.094 0.166 0.000 1.051 68 V CA 2.305 64.548 62.300 -0.096 0.000 1.048 68 V CB -0.556 30.979 31.823 -0.480 0.000 0.666 68 V HN 0.594 nan 8.190 nan 0.000 0.456 69 H N -0.168 119.034 119.070 0.220 0.000 2.319 69 H HA -0.147 4.408 4.556 -0.000 0.000 0.299 69 H C 1.986 177.471 175.328 0.261 0.000 1.092 69 H CA 2.506 58.737 56.048 0.305 0.000 1.302 69 H CB -0.223 29.735 29.762 0.327 0.000 1.373 69 H HN 0.429 nan 8.280 nan 0.000 0.497 70 L N -0.331 121.038 121.223 0.244 0.000 2.141 70 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 70 L C 2.465 179.362 176.870 0.044 0.000 1.094 70 L CA 0.725 55.634 54.840 0.114 0.000 0.763 70 L CB -0.351 41.819 42.059 0.184 0.000 0.908 70 L HN 0.326 nan 8.230 nan 0.000 0.437 71 L N -1.257 119.976 121.223 0.016 0.000 2.046 71 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 71 L C 2.543 179.373 176.870 -0.066 0.000 1.077 71 L CA 1.460 56.263 54.840 -0.063 0.000 0.747 71 L CB -0.553 41.403 42.059 -0.172 0.000 0.896 71 L HN 0.130 nan 8.230 nan 0.000 0.432 72 F N -0.492 119.420 119.950 -0.064 0.000 2.161 72 F HA -0.278 4.248 4.527 -0.001 0.000 0.300 72 F C 2.993 178.708 175.800 -0.141 0.000 1.089 72 F CA 1.710 59.663 58.000 -0.078 0.000 1.282 72 F CB -0.294 38.652 39.000 -0.091 0.000 1.010 72 F HN 0.046 nan 8.300 nan 0.000 0.485 73 S N -0.167 115.534 115.700 0.002 0.000 2.371 73 S HA -0.133 4.337 4.470 -0.001 0.000 0.224 73 S C 2.277 176.928 174.600 0.084 0.000 1.029 73 S CA 0.992 59.159 58.200 -0.054 0.000 0.978 73 S CB -0.516 62.655 63.200 -0.048 0.000 0.833 73 S HN 0.289 nan 8.310 nan 0.000 0.466 74 A N 2.036 124.928 122.820 0.120 0.000 1.978 74 A HA -0.169 4.151 4.320 -0.001 0.000 0.220 74 A C 2.063 179.726 177.584 0.132 0.000 1.170 74 A CA 1.797 53.928 52.037 0.156 0.000 0.636 74 A CB -1.131 17.913 19.000 0.073 0.000 0.810 74 A HN 0.784 nan 8.150 nan 0.000 0.448 75 N N -0.691 118.056 118.700 0.079 0.000 2.223 75 N HA -0.152 4.588 4.740 -0.001 0.000 0.185 75 N C 1.962 177.545 175.510 0.122 0.000 1.016 75 N CA 1.048 54.169 53.050 0.119 0.000 0.863 75 N CB -0.080 38.490 38.487 0.138 0.000 0.983 75 N HN 0.539 nan 8.380 nan 0.000 0.429 76 R N -0.671 119.742 120.500 -0.145 0.000 2.075 76 R HA -0.057 4.283 4.340 -0.001 0.000 0.226 76 R C 1.940 178.089 176.300 -0.251 0.000 1.114 76 R CA 1.295 57.086 56.100 -0.514 0.000 0.972 76 R CB -0.285 29.415 30.300 -1.000 0.000 0.869 76 R HN 0.323 nan 8.270 nan 0.000 0.437 77 W N 2.031 123.255 121.300 -0.126 0.000 2.374 77 W HA -0.173 4.487 4.660 -0.001 0.000 0.288 77 W C 2.118 178.634 176.519 -0.005 0.000 1.218 77 W CA 1.264 58.569 57.345 -0.066 0.000 1.245 77 W CB 0.010 29.428 29.460 -0.070 0.000 1.126 77 W HN 0.296 nan 8.180 nan 0.000 0.545 78 E N -0.387 119.952 120.200 0.232 0.000 2.268 78 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 78 E C 1.559 178.253 176.600 0.156 0.000 0.995 78 E CA 0.932 57.434 56.400 0.171 0.000 0.836 78 E CB -0.375 29.404 29.700 0.132 0.000 0.763 78 E HN 0.259 nan 8.360 nan 0.000 0.491 79 Q N 0.523 120.429 119.800 0.177 0.000 2.360 79 Q HA 0.103 4.443 4.340 -0.001 0.000 0.202 79 Q C 2.165 178.248 176.000 0.137 0.000 0.915 79 Q CA 0.169 56.080 55.803 0.180 0.000 0.943 79 Q CB 0.766 29.698 28.738 0.324 0.000 1.064 79 Q HN 0.237 nan 8.270 nan 0.000 0.511 80 V N 1.767 121.748 119.914 0.112 0.000 2.343 80 V HA -0.194 3.926 4.120 -0.001 0.000 0.247 80 V C -0.701 175.446 176.094 0.089 0.000 1.051 80 V CA 1.917 64.264 62.300 0.079 0.000 1.036 80 V CB -1.478 30.399 31.823 0.090 0.000 0.654 80 V HN 0.214 nan 8.190 nan 0.000 0.451 81 P HA -0.166 nan 4.420 nan 0.000 0.215 81 P C 1.904 179.238 177.300 0.057 0.000 1.153 81 P CA 1.250 64.395 63.100 0.075 0.000 0.853 81 P CB -0.063 31.680 31.700 0.073 0.000 0.788 82 L N -0.893 120.365 121.223 0.060 0.000 2.027 82 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 82 L C 2.194 179.087 176.870 0.038 0.000 1.074 82 L CA 1.710 56.578 54.840 0.045 0.000 0.745 82 L CB -1.155 40.933 42.059 0.048 0.000 0.898 82 L HN -0.148 nan 8.230 nan 0.000 0.433 83 I N -0.356 120.244 120.570 0.050 0.000 2.163 83 I HA -0.343 3.827 4.170 -0.001 0.000 0.243 83 I C 2.432 178.558 176.117 0.015 0.000 1.085 83 I CA 1.667 62.986 61.300 0.032 0.000 1.347 83 I CB -0.362 37.664 38.000 0.042 0.000 1.044 83 I HN 0.269 nan 8.210 nan 0.000 0.408 84 K N 0.189 120.602 120.400 0.023 0.000 2.097 84 K HA -0.213 4.107 4.320 -0.001 0.000 0.205 84 K C 2.047 178.656 176.600 0.015 0.000 1.050 84 K CA 1.261 57.558 56.287 0.017 0.000 0.938 84 K CB -0.142 32.376 32.500 0.029 0.000 0.718 84 K HN 0.348 nan 8.250 nan 0.000 0.442 85 E N 1.349 121.561 120.200 0.020 0.000 2.047 85 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 85 E C 1.716 178.322 176.600 0.009 0.000 0.987 85 E CA 1.107 57.516 56.400 0.016 0.000 0.799 85 E CB 0.273 29.985 29.700 0.019 0.000 0.752 85 E HN 0.046 nan 8.360 nan 0.000 0.449 86 K N 0.461 120.866 120.400 0.008 0.000 2.026 86 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 86 K C 2.354 178.952 176.600 -0.003 0.000 1.048 86 K CA 0.972 57.260 56.287 0.002 0.000 0.929 86 K CB -0.395 32.104 32.500 -0.002 0.000 0.713 86 K HN 0.285 nan 8.250 nan 0.000 0.439 87 L N 1.426 122.644 121.223 -0.007 0.000 2.046 87 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 87 L C 2.632 179.498 176.870 -0.006 0.000 1.077 87 L CA 1.617 56.449 54.840 -0.013 0.000 0.747 87 L CB -0.722 41.324 42.059 -0.022 0.000 0.896 87 L HN 0.226 nan 8.230 nan 0.000 0.432 88 S N -0.855 114.845 115.700 -0.001 0.000 2.447 88 S HA -0.201 4.268 4.470 -0.001 0.000 0.233 88 S C 1.722 176.325 174.600 0.004 0.000 1.006 88 S CA 0.728 58.929 58.200 0.002 0.000 0.957 88 S CB -0.279 62.925 63.200 0.006 0.000 0.773 88 S HN 0.507 nan 8.310 nan 0.000 0.507 89 Q N 0.517 120.319 119.800 0.004 0.000 2.365 89 Q HA 0.331 4.670 4.340 -0.001 0.000 0.203 89 Q C 1.176 177.179 176.000 0.006 0.000 0.929 89 Q CA 0.268 56.074 55.803 0.005 0.000 0.948 89 Q CB 0.106 28.847 28.738 0.005 0.000 1.043 89 Q HN 0.796 nan 8.270 nan 0.000 0.505 90 G N 0.105 108.908 108.800 0.005 0.000 2.141 90 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.231 90 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.231 90 G C 0.007 174.914 174.900 0.013 0.000 0.984 90 G CA -0.104 45.002 45.100 0.010 0.000 0.660 90 G HN 0.206 nan 8.290 nan 0.000 0.525 91 V N 1.615 121.531 119.914 0.004 0.000 2.432 91 V HA 0.539 4.659 4.120 -0.001 0.000 0.275 91 V C 0.956 177.041 176.094 -0.015 0.000 1.043 91 V CA 0.000 62.301 62.300 0.001 0.000 0.925 91 V CB 1.462 33.283 31.823 -0.002 0.000 0.985 91 V HN 0.273 nan 8.190 nan 0.000 0.466 92 T N 6.994 121.534 114.554 -0.023 0.000 2.869 92 T HA 0.516 4.866 4.350 -0.001 0.000 0.295 92 T C -0.190 174.476 174.700 -0.056 0.000 0.987 92 T CA -0.006 62.061 62.100 -0.054 0.000 1.109 92 T CB 0.262 69.076 68.868 -0.091 0.000 0.932 92 T HN 0.360 nan 8.240 nan 0.000 0.518 93 L N 3.586 124.768 121.223 -0.068 0.000 2.313 93 L HA 0.584 4.924 4.340 -0.001 0.000 0.283 93 L C -0.537 176.282 176.870 -0.085 0.000 1.013 93 L CA -1.056 53.744 54.840 -0.068 0.000 0.816 93 L CB 1.815 43.834 42.059 -0.066 0.000 1.236 93 L HN 0.310 nan 8.230 nan 0.000 0.419 94 V N 4.374 124.245 119.914 -0.073 0.000 2.370 94 V HA 0.381 4.501 4.120 -0.001 0.000 0.283 94 V C -0.117 175.939 176.094 -0.062 0.000 1.023 94 V CA -0.561 61.697 62.300 -0.070 0.000 0.857 94 V CB 1.979 33.770 31.823 -0.053 0.000 0.985 94 V HN 0.423 nan 8.190 nan 0.000 0.443 95 V N 3.737 123.615 119.914 -0.060 0.000 2.378 95 V HA 0.356 4.476 4.120 -0.001 0.000 0.288 95 V C -0.262 175.853 176.094 0.036 0.000 1.016 95 V CA -0.636 61.653 62.300 -0.019 0.000 0.840 95 V CB 1.856 33.659 31.823 -0.033 0.000 0.994 95 V HN 0.865 nan 8.190 nan 0.000 0.431 96 D N 6.403 126.826 120.400 0.038 0.000 2.422 96 D HA 0.364 5.004 4.640 -0.001 0.000 0.227 96 D C 0.313 176.705 176.300 0.154 0.000 1.190 96 D CA 0.113 54.151 54.000 0.064 0.000 0.905 96 D CB -0.111 40.699 40.800 0.017 0.000 1.034 96 D HN 0.591 nan 8.370 nan 0.000 0.507 97 R N 1.092 121.724 120.500 0.220 0.000 0.959 97 R HA -0.223 4.117 4.340 -0.001 0.000 0.432 97 R C -1.406 175.185 176.300 0.485 0.000 1.366 97 R CA 0.091 56.387 56.100 0.327 0.000 1.194 97 R CB -1.018 29.448 30.300 0.277 0.000 3.435 97 R HN 0.558 nan 8.270 nan 0.000 0.516 98 Y N -0.174 120.268 120.300 0.236 0.000 3.129 98 Y HA 0.546 5.096 4.550 -0.001 0.000 0.266 98 Y C 0.714 176.519 175.900 -0.159 0.000 2.052 98 Y CA 0.388 58.492 58.100 0.008 0.000 1.035 98 Y CB 0.043 38.485 38.460 -0.029 0.000 2.140 98 Y HN 0.584 nan 8.280 nan 0.000 0.420 99 A N 0.312 122.665 122.820 -0.779 0.000 2.019 99 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 99 A C 1.760 179.169 177.584 -0.291 0.000 1.164 99 A CA 1.830 53.436 52.037 -0.718 0.000 0.644 99 A CB -1.292 17.032 19.000 -1.126 0.000 0.805 99 A HN 0.572 nan 8.150 nan 0.000 0.449 100 F N 0.068 120.179 119.950 0.267 0.000 2.146 100 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 100 F C 2.795 178.816 175.800 0.370 0.000 1.096 100 F CA 1.309 59.597 58.000 0.480 0.000 1.275 100 F CB -0.566 38.859 39.000 0.708 0.000 1.008 100 F HN 0.104 nan 8.300 nan 0.000 0.480 101 S N 0.181 116.227 115.700 0.577 0.000 2.382 101 S HA -0.116 4.353 4.470 -0.001 0.000 0.228 101 S C 2.458 177.191 174.600 0.222 0.000 1.027 101 S CA 1.125 59.618 58.200 0.488 0.000 0.991 101 S CB -1.006 62.442 63.200 0.414 0.000 0.823 101 S HN 0.516 nan 8.310 nan 0.000 0.469 102 G N 1.155 109.987 108.800 0.053 0.000 2.446 102 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.217 102 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.217 102 G C 1.441 176.415 174.900 0.124 0.000 1.168 102 G CA 1.174 46.242 45.100 -0.053 0.000 0.771 102 G HN 0.439 nan 8.290 nan 0.000 0.551 103 V N 1.330 121.333 119.914 0.149 0.000 2.379 103 V HA -0.037 4.083 4.120 -0.001 0.000 0.245 103 V C 3.287 179.346 176.094 -0.059 0.000 1.044 103 V CA 1.881 64.254 62.300 0.121 0.000 1.036 103 V CB -0.693 31.203 31.823 0.122 0.000 0.664 103 V HN 0.477 nan 8.190 nan 0.000 0.453 104 A N -0.473 122.222 122.820 -0.210 0.000 1.898 104 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 104 A C 2.026 179.287 177.584 -0.538 0.000 1.181 104 A CA 1.708 53.412 52.037 -0.555 0.000 0.620 104 A CB -0.637 17.537 19.000 -1.377 0.000 0.819 104 A HN 0.457 nan 8.150 nan 0.000 0.442 105 F N 0.296 120.068 119.950 -0.296 0.000 2.128 105 F HA -0.081 4.446 4.527 -0.000 0.000 0.295 105 F C 2.770 178.417 175.800 -0.255 0.000 1.100 105 F CA 1.908 59.746 58.000 -0.271 0.000 1.260 105 F CB -0.823 38.011 39.000 -0.278 0.000 1.009 105 F HN 0.107 nan 8.300 nan 0.000 0.476 106 T N -0.809 113.715 114.554 -0.049 0.000 2.867 106 T HA -0.082 4.268 4.350 -0.001 0.000 0.268 106 T C 2.275 176.766 174.700 -0.349 0.000 1.057 106 T CA 1.236 63.186 62.100 -0.251 0.000 1.136 106 T CB -0.869 67.838 68.868 -0.268 0.000 0.874 106 T HN 0.421 nan 8.240 nan 0.000 0.466 107 G N 0.900 109.565 108.800 -0.225 0.000 2.471 107 G HA2 0.026 3.986 3.960 -0.001 0.000 0.219 107 G HA3 0.026 3.986 3.960 -0.001 0.000 0.219 107 G C 1.655 176.423 174.900 -0.220 0.000 1.125 107 G CA 0.709 45.713 45.100 -0.159 0.000 0.775 107 G HN 0.567 nan 8.290 nan 0.000 0.548 108 A N 0.012 122.601 122.820 -0.385 0.000 2.066 108 A HA 0.219 4.539 4.320 -0.001 0.000 0.218 108 A C 1.456 178.823 177.584 -0.362 0.000 1.157 108 A CA 0.543 52.238 52.037 -0.570 0.000 0.670 108 A CB -0.015 18.234 19.000 -1.252 0.000 0.804 108 A HN 0.379 nan 8.150 nan 0.000 0.453 109 K N 0.245 120.560 120.400 -0.141 0.000 2.138 109 K HA 0.462 4.782 4.320 -0.001 0.000 0.251 109 K C 0.434 177.120 176.600 0.142 0.000 1.015 109 K CA 0.282 56.616 56.287 0.079 0.000 0.917 109 K CB 0.262 32.808 32.500 0.076 0.000 1.021 109 K HN 0.329 nan 8.250 nan 0.000 0.485 110 E N 1.653 121.950 120.200 0.162 0.000 2.392 110 E HA 0.001 4.351 4.350 -0.001 0.000 0.264 110 E C 0.010 176.667 176.600 0.095 0.000 1.024 110 E CA -0.522 55.938 56.400 0.101 0.000 0.903 110 E CB -0.257 29.482 29.700 0.064 0.000 0.963 110 E HN 0.690 nan 8.360 nan 0.000 0.432 111 N N -0.354 118.339 118.700 -0.012 0.000 2.754 111 N HA -0.151 4.589 4.740 -0.001 0.000 0.248 111 N C -1.248 174.039 175.510 -0.373 0.000 1.093 111 N CA 1.111 54.066 53.050 -0.158 0.000 0.699 111 N CB -1.702 36.666 38.487 -0.199 0.000 1.016 111 N HN 0.525 nan 8.380 nan 0.000 0.552 112 F N 0.751 120.616 119.950 -0.141 0.000 2.434 112 F HA 0.283 4.810 4.527 -0.000 0.000 0.355 112 F C 0.802 176.551 175.800 -0.085 0.000 1.115 112 F CA -0.762 57.139 58.000 -0.163 0.000 1.010 112 F CB 1.114 40.003 39.000 -0.186 0.000 1.234 112 F HN -0.006 nan 8.300 nan 0.000 0.439 113 S N 2.846 118.592 115.700 0.077 0.000 2.585 113 S HA 0.183 4.652 4.470 -0.001 0.000 0.273 113 S C 1.031 175.694 174.600 0.105 0.000 1.339 113 S CA -0.745 57.497 58.200 0.071 0.000 1.028 113 S CB 1.235 64.469 63.200 0.057 0.000 0.906 113 S HN 0.625 nan 8.310 nan 0.000 0.528 114 L N 1.645 122.881 121.223 0.023 0.000 2.046 114 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 114 L C 2.235 179.081 176.870 -0.040 0.000 1.077 114 L CA 2.174 56.997 54.840 -0.028 0.000 0.747 114 L CB -1.133 40.879 42.059 -0.078 0.000 0.896 114 L HN 1.027 nan 8.230 nan 0.000 0.432 115 D N -1.897 118.493 120.400 -0.017 0.000 2.106 115 D HA -0.332 4.308 4.640 -0.001 0.000 0.191 115 D C 2.043 178.363 176.300 0.034 0.000 0.997 115 D CA 1.747 55.730 54.000 -0.028 0.000 0.834 115 D CB -0.359 40.444 40.800 0.005 0.000 0.956 115 D HN 0.399 nan 8.370 nan 0.000 0.448 116 W N 0.392 121.675 121.300 -0.029 0.000 2.338 116 W HA -0.230 4.430 4.660 -0.001 0.000 0.304 116 W C 2.346 178.886 176.519 0.035 0.000 1.212 116 W CA 1.436 58.791 57.345 0.017 0.000 1.264 116 W CB -0.443 29.034 29.460 0.029 0.000 1.142 116 W HN 0.133 nan 8.180 nan 0.000 0.512 117 C N 0.361 119.805 119.300 0.239 0.000 2.429 117 C HA -0.153 4.307 4.460 -0.001 0.000 0.277 117 C C 2.530 177.577 174.990 0.094 0.000 1.262 117 C CA 1.467 60.533 59.018 0.081 0.000 1.733 117 C CB -1.246 26.521 27.740 0.045 0.000 2.010 117 C HN 0.310 nan 8.230 nan 0.000 0.483 118 K N 0.181 120.530 120.400 -0.085 0.000 2.148 118 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 118 K C 2.293 178.893 176.600 -0.000 0.000 1.050 118 K CA 0.945 57.125 56.287 -0.179 0.000 0.942 118 K CB -0.148 31.974 32.500 -0.630 0.000 0.724 118 K HN 0.443 nan 8.250 nan 0.000 0.446 119 Q N 0.158 119.900 119.800 -0.098 0.000 2.112 119 Q HA -0.139 4.201 4.340 -0.001 0.000 0.206 119 Q C -0.802 175.196 176.000 -0.004 0.000 0.987 119 Q CA 1.627 57.388 55.803 -0.071 0.000 0.858 119 Q CB -1.529 27.096 28.738 -0.188 0.000 0.905 119 Q HN 0.324 nan 8.270 nan 0.000 0.420 120 P HA -0.081 nan 4.420 nan 0.000 0.220 120 P C 0.410 177.870 177.300 0.267 0.000 1.148 120 P CA 1.190 64.319 63.100 0.048 0.000 0.803 120 P CB 0.003 31.694 31.700 -0.015 0.000 0.782 121 D N -1.236 119.283 120.400 0.199 0.000 2.339 121 D HA 0.035 4.675 4.640 -0.001 0.000 0.217 121 D C 0.246 176.646 176.300 0.166 0.000 1.050 121 D CA 0.128 54.188 54.000 0.101 0.000 0.856 121 D CB 0.067 40.809 40.800 -0.096 0.000 0.922 121 D HN -0.015 nan 8.370 nan 0.000 0.518 122 V N 0.500 120.599 119.914 0.309 0.000 2.540 122 V HA 0.292 4.412 4.120 -0.001 0.000 0.297 122 V C 1.647 177.923 176.094 0.304 0.000 1.024 122 V CA 1.332 63.811 62.300 0.299 0.000 1.105 122 V CB 0.779 32.749 31.823 0.244 0.000 0.938 122 V HN 0.494 nan 8.190 nan 0.000 0.482 123 G N 3.875 112.791 108.800 0.194 0.000 2.213 123 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.226 123 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.226 123 G C 0.160 175.116 174.900 0.094 0.000 0.992 123 G CA -0.033 45.210 45.100 0.238 0.000 0.632 123 G HN 0.550 nan 8.290 nan 0.000 0.511 124 L N 1.682 122.752 121.223 -0.255 0.000 2.479 124 L HA 0.280 4.619 4.340 -0.001 0.000 0.270 124 L C -1.533 175.178 176.870 -0.265 0.000 1.236 124 L CA -1.518 52.949 54.840 -0.622 0.000 0.823 124 L CB 0.167 41.730 42.059 -0.827 0.000 1.098 124 L HN -0.062 nan 8.230 nan 0.000 0.500 125 P HA -0.053 nan 4.420 nan 0.000 0.261 125 P C -0.957 176.300 177.300 -0.072 0.000 1.183 125 P CA 0.306 63.354 63.100 -0.086 0.000 0.761 125 P CB 0.266 31.927 31.700 -0.064 0.000 0.785 126 K N 6.054 126.404 120.400 -0.084 0.000 2.312 126 K HA 0.243 4.562 4.320 -0.001 0.000 0.287 126 K C -2.318 174.215 176.600 -0.112 0.000 1.062 126 K CA -2.019 54.210 56.287 -0.096 0.000 0.934 126 K CB 0.006 32.459 32.500 -0.080 0.000 1.027 126 K HN 0.262 nan 8.250 nan 0.000 0.478 127 P HA -0.025 nan 4.420 nan 0.000 0.266 127 P C -0.466 176.746 177.300 -0.147 0.000 1.195 127 P CA -0.031 62.960 63.100 -0.181 0.000 0.768 127 P CB 0.600 32.188 31.700 -0.186 0.000 0.838 128 D N 0.992 121.309 120.400 -0.138 0.000 2.323 128 D HA 0.044 4.684 4.640 -0.001 0.000 0.209 128 D C 0.331 176.558 176.300 -0.122 0.000 0.973 128 D CA 1.103 55.037 54.000 -0.110 0.000 0.874 128 D CB 0.256 41.003 40.800 -0.090 0.000 0.930 128 D HN 0.125 nan 8.370 nan 0.000 0.521 129 L N 0.360 121.490 121.223 -0.156 0.000 2.526 129 L HA 0.294 4.633 4.340 -0.001 0.000 0.263 129 L C -1.709 175.026 176.870 -0.225 0.000 0.943 129 L CA -0.710 54.034 54.840 -0.161 0.000 0.859 129 L CB 2.381 44.372 42.059 -0.114 0.000 1.313 129 L HN -0.353 nan 8.230 nan 0.000 0.406 130 V N 6.129 125.854 119.914 -0.315 0.000 2.350 130 V HA 0.465 4.584 4.120 -0.001 0.000 0.285 130 V C -0.077 175.911 176.094 -0.176 0.000 1.014 130 V CA -0.464 61.577 62.300 -0.432 0.000 0.831 130 V CB 1.295 32.434 31.823 -1.141 0.000 1.000 130 V HN 0.635 nan 8.190 nan 0.000 0.433 131 L N 5.117 126.303 121.223 -0.062 0.000 2.292 131 L HA 0.508 4.848 4.340 -0.001 0.000 0.284 131 L C -0.598 176.351 176.870 0.132 0.000 1.065 131 L CA -0.139 54.726 54.840 0.041 0.000 0.806 131 L CB 0.997 43.050 42.059 -0.009 0.000 1.175 131 L HN 0.563 nan 8.230 nan 0.000 0.431 132 F N 4.421 124.413 119.950 0.071 0.000 2.375 132 F HA 0.453 4.980 4.527 -0.000 0.000 0.361 132 F C -0.689 175.096 175.800 -0.025 0.000 1.117 132 F CA -0.777 57.241 58.000 0.030 0.000 1.037 132 F CB 0.999 40.033 39.000 0.057 0.000 1.192 132 F HN 0.165 nan 8.300 nan 0.000 0.452 133 L N 6.260 127.137 121.223 -0.578 0.000 2.342 133 L HA 0.279 4.619 4.340 -0.001 0.000 0.285 133 L C -0.010 176.600 176.870 -0.433 0.000 1.095 133 L CA 0.343 54.967 54.840 -0.360 0.000 0.843 133 L CB 0.671 42.566 42.059 -0.273 0.000 1.201 133 L HN 0.554 nan 8.230 nan 0.000 0.445 134 Q N 3.314 123.035 119.800 -0.132 0.000 2.243 134 Q HA 0.661 5.000 4.340 -0.001 0.000 0.252 134 Q C -1.106 174.887 176.000 -0.012 0.000 0.909 134 Q CA -0.682 55.121 55.803 -0.001 0.000 0.922 134 Q CB 2.237 31.061 28.738 0.143 0.000 1.215 134 Q HN 0.359 nan 8.270 nan 0.000 0.427 135 L N 1.990 123.216 121.223 0.004 0.000 2.565 135 L HA 0.189 4.529 4.340 -0.001 0.000 0.261 135 L C -1.374 175.514 176.870 0.030 0.000 0.932 135 L CA -0.532 54.310 54.840 0.003 0.000 0.878 135 L CB 2.169 44.211 42.059 -0.028 0.000 1.333 135 L HN 0.472 nan 8.230 nan 0.000 0.409 136 Q N 4.333 124.152 119.800 0.031 0.000 2.283 136 Q HA 0.044 4.383 4.340 -0.001 0.000 0.301 136 Q C 1.482 177.504 176.000 0.037 0.000 1.063 136 Q CA 0.459 56.286 55.803 0.041 0.000 0.952 136 Q CB 0.541 29.297 28.738 0.030 0.000 1.166 136 Q HN 0.850 nan 8.270 nan 0.000 0.381 137 L N -0.228 121.032 121.223 0.062 0.000 2.137 137 L HA -0.263 4.076 4.340 -0.001 0.000 0.213 137 L C 1.512 178.402 176.870 0.032 0.000 1.085 137 L CA 2.278 57.160 54.840 0.071 0.000 0.760 137 L CB -0.632 41.490 42.059 0.107 0.000 0.893 137 L HN 0.566 nan 8.230 nan 0.000 0.434 138 A N 0.770 123.607 122.820 0.029 0.000 1.872 138 A HA -0.174 4.146 4.320 -0.001 0.000 0.214 138 A C 1.770 179.343 177.584 -0.017 0.000 1.187 138 A CA 1.533 53.576 52.037 0.009 0.000 0.614 138 A CB -0.682 18.331 19.000 0.021 0.000 0.826 138 A HN 0.524 nan 8.150 nan 0.000 0.442 139 D N 0.304 120.698 120.400 -0.010 0.000 2.265 139 D HA -0.028 4.612 4.640 -0.001 0.000 0.208 139 D C 1.836 178.112 176.300 -0.040 0.000 0.977 139 D CA 1.325 55.313 54.000 -0.020 0.000 0.871 139 D CB -0.215 40.579 40.800 -0.010 0.000 0.925 139 D HN 0.466 nan 8.370 nan 0.000 0.485 140 A N 0.297 123.087 122.820 -0.050 0.000 2.030 140 A HA 0.326 4.645 4.320 -0.001 0.000 0.215 140 A C 2.102 179.589 177.584 -0.161 0.000 1.164 140 A CA 0.926 52.916 52.037 -0.078 0.000 0.697 140 A CB -0.024 18.946 19.000 -0.050 0.000 0.827 140 A HN 0.179 nan 8.150 nan 0.000 0.457 141 A N -0.270 122.429 122.820 -0.202 0.000 2.238 141 A HA 0.104 4.423 4.320 -0.001 0.000 0.208 141 A C 1.874 179.330 177.584 -0.212 0.000 1.177 141 A CA 1.221 53.037 52.037 -0.367 0.000 0.804 141 A CB -0.283 18.492 19.000 -0.375 0.000 0.823 141 A HN 0.494 nan 8.150 nan 0.000 0.482 142 K N 0.126 120.451 120.400 -0.125 0.000 2.211 142 K HA 0.060 4.380 4.320 -0.001 0.000 0.201 142 K C 0.676 177.235 176.600 -0.069 0.000 1.052 142 K CA 0.049 56.291 56.287 -0.075 0.000 0.973 142 K CB -0.050 32.422 32.500 -0.047 0.000 0.766 142 K HN 0.291 nan 8.250 nan 0.000 0.466 143 R N 1.787 122.240 120.500 -0.078 0.000 4.432 143 R HA 0.037 4.377 4.340 -0.001 0.000 0.165 143 R C 0.251 176.513 176.300 -0.064 0.000 1.929 143 R CA 0.437 56.501 56.100 -0.060 0.000 1.469 143 R CB -0.667 29.599 30.300 -0.056 0.000 1.368 143 R HN 0.540 nan 8.270 nan 0.000 0.811 144 G N 0.114 108.881 108.800 -0.055 0.000 2.693 144 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.226 144 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.226 144 G C -0.406 174.452 174.900 -0.070 0.000 1.354 144 G CA -0.535 44.539 45.100 -0.044 0.000 0.873 144 G HN 0.591 nan 8.290 nan 0.000 0.562 145 A N -0.957 121.839 122.820 -0.039 0.000 2.239 145 A HA 0.831 5.151 4.320 -0.001 0.000 0.303 145 A C 0.160 177.730 177.584 -0.024 0.000 1.114 145 A CA -0.285 51.736 52.037 -0.028 0.000 0.871 145 A CB 0.545 19.569 19.000 0.040 0.000 1.201 145 A HN 1.173 nan 8.150 nan 0.000 0.506 146 F N -0.091 119.880 119.950 0.035 0.000 2.490 146 F HA 0.392 4.919 4.527 -0.001 0.000 0.336 146 F C 1.602 177.421 175.800 0.032 0.000 1.178 146 F CA 0.915 58.941 58.000 0.045 0.000 1.301 146 F CB 0.746 39.777 39.000 0.053 0.000 1.175 146 F HN 0.691 nan 8.300 nan 0.000 0.593 147 G N -0.670 108.323 108.800 0.321 0.000 2.588 147 G HA2 0.349 4.309 3.960 -0.001 0.000 0.278 147 G HA3 0.349 4.309 3.960 -0.001 0.000 0.278 147 G C 0.194 175.158 174.900 0.106 0.000 1.307 147 G CA 0.146 45.342 45.100 0.159 0.000 1.016 147 G HN 0.940 nan 8.290 nan 0.000 0.503 148 H N -1.132 117.964 119.070 0.042 0.000 2.652 148 H HA 0.444 5.000 4.556 -0.001 0.000 0.274 148 H C 0.927 176.225 175.328 -0.051 0.000 1.021 148 H CA 0.368 56.414 56.048 -0.003 0.000 1.187 148 H CB -0.131 29.628 29.762 -0.006 0.000 1.505 148 H HN 0.568 nan 8.280 nan 0.000 0.530 149 E N 0.486 120.657 120.200 -0.048 0.000 2.342 149 E HA 0.263 4.613 4.350 -0.001 0.000 0.257 149 E C -0.100 176.383 176.600 -0.195 0.000 1.150 149 E CA -0.848 55.482 56.400 -0.117 0.000 0.926 149 E CB 1.424 31.071 29.700 -0.089 0.000 1.074 149 E HN 0.465 nan 8.360 nan 0.000 0.449 150 R N 0.223 120.501 120.500 -0.370 0.000 2.756 150 R HA -0.075 4.265 4.340 -0.001 0.000 0.264 150 R C -0.098 175.922 176.300 -0.467 0.000 1.026 150 R CA 0.967 56.720 56.100 -0.579 0.000 1.121 150 R CB 0.100 29.768 30.300 -1.054 0.000 0.999 150 R HN 0.721 nan 8.270 nan 0.000 0.449 151 Y N -1.955 118.141 120.300 -0.340 0.000 4.936 151 Y HA -0.303 4.247 4.550 -0.001 0.000 0.260 151 Y C -0.070 175.794 175.900 -0.061 0.000 0.928 151 Y CA 0.387 58.262 58.100 -0.374 0.000 1.869 151 Y CB -0.881 37.536 38.460 -0.072 0.000 1.344 151 Y HN 0.663 nan 8.280 nan 0.000 0.521 152 E N 2.357 122.568 120.200 0.018 0.000 2.110 152 E HA 0.169 4.519 4.350 -0.001 0.000 0.300 152 E C -0.242 175.994 176.600 -0.605 0.000 1.278 152 E CA 0.011 56.383 56.400 -0.046 0.000 1.365 152 E CB -0.309 29.458 29.700 0.111 0.000 1.283 152 E HN 0.513 nan 8.360 nan 0.000 0.490 153 N N -2.185 116.127 118.700 -0.646 0.000 2.405 153 N HA 0.196 4.936 4.740 -0.001 0.000 0.274 153 N C 0.791 176.058 175.510 -0.406 0.000 1.170 153 N CA -0.788 51.767 53.050 -0.824 0.000 0.848 153 N CB 1.003 39.294 38.487 -0.327 0.000 1.629 153 N HN -0.006 nan 8.380 nan 0.000 0.481 154 G N 0.577 109.231 108.800 -0.243 0.000 2.476 154 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 154 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 154 G C 1.282 176.257 174.900 0.125 0.000 1.164 154 G CA 1.328 46.526 45.100 0.163 0.000 0.768 154 G HN 0.854 nan 8.290 nan 0.000 0.560 155 A N -0.095 122.773 122.820 0.081 0.000 1.933 155 A HA 0.113 4.432 4.320 -0.001 0.000 0.218 155 A C 2.208 179.838 177.584 0.077 0.000 1.175 155 A CA 1.547 53.628 52.037 0.073 0.000 0.628 155 A CB -0.472 18.567 19.000 0.065 0.000 0.814 155 A HN 0.402 nan 8.150 nan 0.000 0.444 156 F N 0.280 120.220 119.950 -0.015 0.000 2.206 156 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 156 F C 2.550 178.324 175.800 -0.044 0.000 1.090 156 F CA 1.668 59.652 58.000 -0.026 0.000 1.323 156 F CB -0.024 38.988 39.000 0.020 0.000 1.028 156 F HN 0.181 nan 8.300 nan 0.000 0.492 157 Q N 0.349 120.284 119.800 0.224 0.000 2.124 157 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 157 Q C 2.199 178.216 176.000 0.028 0.000 0.977 157 Q CA 1.423 57.330 55.803 0.175 0.000 0.850 157 Q CB -0.611 28.331 28.738 0.340 0.000 0.901 157 Q HN 0.499 nan 8.270 nan 0.000 0.429 158 E N 1.319 121.536 120.200 0.028 0.000 2.110 158 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 158 E C 1.868 178.415 176.600 -0.088 0.000 0.988 158 E CA 0.853 57.257 56.400 0.006 0.000 0.804 158 E CB 0.114 29.833 29.700 0.032 0.000 0.745 158 E HN 0.311 nan 8.360 nan 0.000 0.458 159 R N -0.009 120.363 120.500 -0.213 0.000 2.092 159 R HA -0.041 4.299 4.340 -0.001 0.000 0.231 159 R C 2.453 178.513 176.300 -0.400 0.000 1.119 159 R CA 1.111 57.026 56.100 -0.310 0.000 0.970 159 R CB -0.306 29.733 30.300 -0.435 0.000 0.864 159 R HN 0.113 nan 8.270 nan 0.000 0.440 160 A N 1.394 123.887 122.820 -0.546 0.000 1.898 160 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 160 A C 2.081 179.501 177.584 -0.273 0.000 1.181 160 A CA 0.946 52.594 52.037 -0.649 0.000 0.620 160 A CB -0.447 17.912 19.000 -1.069 0.000 0.819 160 A HN 0.210 nan 8.150 nan 0.000 0.442 161 L N 0.271 121.479 121.223 -0.024 0.000 2.042 161 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 161 L C 2.451 179.364 176.870 0.073 0.000 1.076 161 L CA 1.978 56.917 54.840 0.165 0.000 0.749 161 L CB -0.613 41.546 42.059 0.166 0.000 0.893 161 L HN 0.368 nan 8.230 nan 0.000 0.432 162 R N -1.590 118.919 120.500 0.016 0.000 2.096 162 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 162 R C 2.294 178.572 176.300 -0.036 0.000 1.127 162 R CA 1.548 57.664 56.100 0.028 0.000 0.968 162 R CB -1.038 29.244 30.300 -0.032 0.000 0.861 162 R HN 0.454 nan 8.270 nan 0.000 0.440 163 C N -0.091 119.122 119.300 -0.144 0.000 2.446 163 C HA -0.037 4.423 4.460 -0.001 0.000 0.277 163 C C 2.371 177.269 174.990 -0.153 0.000 1.275 163 C CA 0.369 59.275 59.018 -0.187 0.000 1.727 163 C CB -1.007 26.549 27.740 -0.308 0.000 2.010 163 C HN 0.383 nan 8.230 nan 0.000 0.486 164 F N 0.184 120.032 119.950 -0.170 0.000 2.126 164 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 164 F C 2.769 178.270 175.800 -0.498 0.000 1.096 164 F CA 1.713 59.546 58.000 -0.278 0.000 1.255 164 F CB -0.558 38.239 39.000 -0.340 0.000 0.997 164 F HN 0.397 nan 8.300 nan 0.000 0.479 165 H N -0.251 118.718 119.070 -0.168 0.000 2.421 165 H HA -0.123 4.433 4.556 -0.001 0.000 0.298 165 H C 2.205 177.391 175.328 -0.236 0.000 1.087 165 H CA 1.212 57.095 56.048 -0.276 0.000 1.330 165 H CB -0.260 29.386 29.762 -0.194 0.000 1.388 165 H HN 0.302 nan 8.280 nan 0.000 0.526 166 Q N 0.560 120.332 119.800 -0.047 0.000 2.119 166 Q HA -0.055 4.285 4.340 -0.001 0.000 0.201 166 Q C 2.750 178.708 176.000 -0.069 0.000 0.972 166 Q CA 0.542 56.308 55.803 -0.062 0.000 0.847 166 Q CB -0.359 28.345 28.738 -0.057 0.000 0.903 166 Q HN 0.471 nan 8.270 nan 0.000 0.433 167 L N -0.326 120.867 121.223 -0.051 0.000 2.201 167 L HA -0.088 4.251 4.340 -0.001 0.000 0.212 167 L C 2.283 179.099 176.870 -0.089 0.000 1.105 167 L CA 0.691 55.591 54.840 0.100 0.000 0.775 167 L CB -0.321 41.963 42.059 0.375 0.000 0.913 167 L HN 0.211 nan 8.230 nan 0.000 0.440 168 M N -0.757 118.481 119.600 -0.604 0.000 2.557 168 M HA -0.116 4.363 4.480 -0.001 0.000 0.259 168 M C 1.734 177.743 176.300 -0.486 0.000 1.086 168 M CA 1.192 55.796 55.300 -1.160 0.000 1.096 168 M CB -0.102 31.800 32.600 -1.163 0.000 1.424 168 M HN 0.082 nan 8.290 nan 0.000 0.488 169 K N 0.021 120.294 120.400 -0.211 0.000 2.439 169 K HA -0.055 4.264 4.320 -0.001 0.000 0.197 169 K C 0.356 176.972 176.600 0.026 0.000 1.041 169 K CA 0.314 56.553 56.287 -0.081 0.000 0.970 169 K CB -0.114 32.353 32.500 -0.054 0.000 0.773 169 K HN 0.150 nan 8.250 nan 0.000 0.479 170 D N 1.713 122.186 120.400 0.123 0.000 2.359 170 D HA -0.038 4.602 4.640 -0.001 0.000 0.250 170 D C 0.806 177.283 176.300 0.294 0.000 1.264 170 D CA 0.243 54.398 54.000 0.258 0.000 0.911 170 D CB 1.067 42.138 40.800 0.452 0.000 1.056 170 D HN 0.181 nan 8.370 nan 0.000 0.499 171 T N -0.520 114.149 114.554 0.193 0.000 3.160 171 T HA -0.130 4.220 4.350 -0.001 0.000 0.257 171 T C 1.664 176.465 174.700 0.169 0.000 1.147 171 T CA 1.000 63.203 62.100 0.172 0.000 1.064 171 T CB -0.321 68.611 68.868 0.107 0.000 0.949 171 T HN 0.366 nan 8.240 nan 0.000 0.526 172 T N 0.001 114.670 114.554 0.193 0.000 3.035 172 T HA 0.234 4.584 4.350 -0.001 0.000 0.268 172 T C 0.556 175.331 174.700 0.125 0.000 1.109 172 T CA 0.137 62.330 62.100 0.154 0.000 1.119 172 T CB -0.487 68.488 68.868 0.179 0.000 0.900 172 T HN 0.403 nan 8.240 nan 0.000 0.503 173 L N 1.604 122.926 121.223 0.165 0.000 2.331 173 L HA 0.495 4.834 4.340 -0.001 0.000 0.275 173 L C 0.192 177.051 176.870 -0.018 0.000 1.022 173 L CA -1.092 53.753 54.840 0.008 0.000 0.812 173 L CB 1.411 43.385 42.059 -0.142 0.000 1.257 173 L HN -0.062 nan 8.230 nan 0.000 0.435 174 N N 1.814 120.434 118.700 -0.135 0.000 3.124 174 N HA 0.088 4.827 4.740 -0.001 0.000 0.284 174 N C -1.222 174.220 175.510 -0.115 0.000 1.209 174 N CA -0.352 52.654 53.050 -0.072 0.000 1.149 174 N CB -0.057 38.385 38.487 -0.076 0.000 1.434 174 N HN 0.285 nan 8.380 nan 0.000 0.529 175 W N 2.530 123.802 121.300 -0.046 0.000 2.266 175 W HA 0.314 4.974 4.660 -0.000 0.000 0.317 175 W C 0.450 176.951 176.519 -0.029 0.000 1.310 175 W CA -0.463 56.846 57.345 -0.060 0.000 1.207 175 W CB 0.808 30.226 29.460 -0.070 0.000 1.199 175 W HN -0.072 nan 8.180 nan 0.000 0.544 176 K N 4.576 125.115 120.400 0.230 0.000 2.471 176 K HA 0.379 4.699 4.320 -0.001 0.000 0.252 176 K C -0.458 176.250 176.600 0.181 0.000 0.938 176 K CA -0.960 55.417 56.287 0.150 0.000 0.796 176 K CB 1.695 34.237 32.500 0.070 0.000 1.161 176 K HN 0.268 nan 8.250 nan 0.000 0.425 177 M N 2.359 122.049 119.600 0.151 0.000 2.211 177 M HA 0.303 4.782 4.480 -0.001 0.000 0.356 177 M C 0.033 176.393 176.300 0.100 0.000 1.216 177 M CA -0.767 54.628 55.300 0.158 0.000 1.134 177 M CB 0.715 33.389 32.600 0.124 0.000 1.564 177 M HN 0.158 nan 8.290 nan 0.000 0.463 178 V N 2.157 122.123 119.914 0.086 0.000 2.540 178 V HA 0.197 4.316 4.120 -0.001 0.000 0.302 178 V C -0.334 175.774 176.094 0.023 0.000 1.035 178 V CA -0.997 61.323 62.300 0.034 0.000 0.873 178 V CB 2.050 33.875 31.823 0.004 0.000 0.992 178 V HN 0.739 nan 8.190 nan 0.000 0.428 179 D N 4.062 124.472 120.400 0.018 0.000 2.435 179 D HA 0.294 4.934 4.640 -0.001 0.000 0.230 179 D C 0.882 177.181 176.300 -0.002 0.000 1.215 179 D CA 0.025 54.033 54.000 0.013 0.000 0.947 179 D CB 1.402 42.211 40.800 0.015 0.000 1.048 179 D HN 0.652 nan 8.370 nan 0.000 0.512 180 A N 2.851 125.661 122.820 -0.017 0.000 2.252 180 A HA -0.012 4.307 4.320 -0.001 0.000 0.207 180 A C 1.917 179.489 177.584 -0.020 0.000 1.194 180 A CA 0.651 52.670 52.037 -0.030 0.000 0.809 180 A CB -0.328 18.632 19.000 -0.066 0.000 0.814 180 A HN 0.517 nan 8.150 nan 0.000 0.482 181 S N -0.291 115.404 115.700 -0.009 0.000 2.496 181 S HA 0.051 4.521 4.470 -0.001 0.000 0.224 181 S C 0.931 175.528 174.600 -0.004 0.000 0.996 181 S CA -0.001 58.195 58.200 -0.007 0.000 0.927 181 S CB -0.116 63.084 63.200 -0.000 0.000 0.774 181 S HN 0.555 nan 8.310 nan 0.000 0.524 182 K N 2.169 122.568 120.400 -0.002 0.000 2.233 182 K HA 0.288 4.608 4.320 -0.001 0.000 0.239 182 K C 0.724 177.325 176.600 0.002 0.000 1.064 182 K CA 0.147 56.434 56.287 0.001 0.000 0.884 182 K CB 0.067 32.569 32.500 0.004 0.000 1.166 182 K HN 0.407 nan 8.250 nan 0.000 0.512 183 S N -0.412 115.291 115.700 0.005 0.000 2.589 183 S HA 0.042 4.512 4.470 -0.001 0.000 0.265 183 S C 1.491 176.099 174.600 0.013 0.000 1.342 183 S CA -0.467 57.737 58.200 0.006 0.000 1.005 183 S CB 0.172 63.377 63.200 0.008 0.000 0.909 183 S HN 0.517 nan 8.310 nan 0.000 0.555 184 I N 0.854 121.429 120.570 0.009 0.000 2.163 184 I HA -0.158 4.011 4.170 -0.001 0.000 0.243 184 I C 2.611 178.756 176.117 0.047 0.000 1.085 184 I CA 1.478 62.787 61.300 0.014 0.000 1.347 184 I CB -0.390 37.606 38.000 -0.007 0.000 1.044 184 I HN 0.676 nan 8.210 nan 0.000 0.408 185 E N 0.794 121.021 120.200 0.044 0.000 2.106 185 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 185 E C 2.305 178.961 176.600 0.094 0.000 0.984 185 E CA 1.415 57.865 56.400 0.084 0.000 0.806 185 E CB -0.270 29.461 29.700 0.052 0.000 0.750 185 E HN 0.501 nan 8.360 nan 0.000 0.458 186 A N 0.900 123.750 122.820 0.049 0.000 1.898 186 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 186 A C 2.600 180.198 177.584 0.024 0.000 1.181 186 A CA 1.240 53.295 52.037 0.029 0.000 0.620 186 A CB -0.582 18.427 19.000 0.015 0.000 0.819 186 A HN 0.129 nan 8.150 nan 0.000 0.442 187 V N -0.237 119.697 119.914 0.034 0.000 2.343 187 V HA -0.280 3.839 4.120 -0.001 0.000 0.247 187 V C 2.493 178.609 176.094 0.038 0.000 1.051 187 V CA 2.500 64.815 62.300 0.024 0.000 1.036 187 V CB -1.025 30.810 31.823 0.020 0.000 0.654 187 V HN 0.869 nan 8.190 nan 0.000 0.451 188 H N 0.791 119.850 119.070 -0.017 0.000 2.319 188 H HA -0.213 4.342 4.556 -0.001 0.000 0.299 188 H C 2.196 177.516 175.328 -0.014 0.000 1.092 188 H CA 2.342 58.379 56.048 -0.017 0.000 1.302 188 H CB -0.104 29.649 29.762 -0.015 0.000 1.373 188 H HN 0.429 nan 8.280 nan 0.000 0.497 189 E N 0.226 120.313 120.200 -0.188 0.000 2.110 189 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 189 E C 1.693 178.189 176.600 -0.173 0.000 0.988 189 E CA 1.682 57.942 56.400 -0.234 0.000 0.804 189 E CB -0.327 29.321 29.700 -0.085 0.000 0.745 189 E HN 0.567 nan 8.360 nan 0.000 0.458 190 D N -0.190 120.150 120.400 -0.100 0.000 2.117 190 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 190 D C 2.003 178.254 176.300 -0.082 0.000 0.987 190 D CA 1.126 55.085 54.000 -0.068 0.000 0.829 190 D CB -0.195 40.584 40.800 -0.034 0.000 0.961 190 D HN 0.313 nan 8.370 nan 0.000 0.460 191 I N 0.364 120.876 120.570 -0.096 0.000 2.315 191 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 191 I C 2.592 178.635 176.117 -0.123 0.000 1.117 191 I CA 0.661 61.910 61.300 -0.084 0.000 1.404 191 I CB -0.102 37.871 38.000 -0.046 0.000 1.071 191 I HN -0.068 nan 8.210 nan 0.000 0.419 192 R N 0.785 121.148 120.500 -0.228 0.000 2.073 192 R HA -0.145 4.195 4.340 -0.001 0.000 0.234 192 R C 2.313 178.534 176.300 -0.132 0.000 1.134 192 R CA 1.571 57.537 56.100 -0.223 0.000 0.952 192 R CB -0.165 29.883 30.300 -0.421 0.000 0.850 192 R HN 0.150 nan 8.270 nan 0.000 0.433 193 V N 1.542 121.385 119.914 -0.119 0.000 2.343 193 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 193 V C 2.388 178.449 176.094 -0.056 0.000 1.051 193 V CA 1.637 63.895 62.300 -0.070 0.000 1.036 193 V CB -0.382 31.405 31.823 -0.059 0.000 0.654 193 V HN 0.337 nan 8.190 nan 0.000 0.451 194 L N -0.243 120.946 121.223 -0.057 0.000 2.079 194 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 194 L C 2.598 179.434 176.870 -0.057 0.000 1.081 194 L CA 1.710 56.522 54.840 -0.046 0.000 0.752 194 L CB -0.647 41.390 42.059 -0.038 0.000 0.896 194 L HN 0.302 nan 8.230 nan 0.000 0.433 195 S N -0.765 114.890 115.700 -0.075 0.000 2.368 195 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 195 S C 1.859 176.395 174.600 -0.108 0.000 1.029 195 S CA 0.914 59.057 58.200 -0.095 0.000 0.988 195 S CB -0.162 62.975 63.200 -0.106 0.000 0.838 195 S HN 0.391 nan 8.310 nan 0.000 0.462 196 E N 1.076 121.224 120.200 -0.087 0.000 2.085 196 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 196 E C 1.765 178.346 176.600 -0.031 0.000 0.994 196 E CA 1.240 57.607 56.400 -0.055 0.000 0.801 196 E CB -0.379 29.324 29.700 0.005 0.000 0.743 196 E HN 0.500 nan 8.360 nan 0.000 0.453 197 D N 0.277 120.658 120.400 -0.031 0.000 2.117 197 D HA -0.086 4.554 4.640 -0.001 0.000 0.198 197 D C 1.891 178.174 176.300 -0.028 0.000 0.982 197 D CA 1.497 55.485 54.000 -0.020 0.000 0.828 197 D CB -0.004 40.784 40.800 -0.019 0.000 0.967 197 D HN 0.116 nan 8.370 nan 0.000 0.464 198 A N 0.135 122.927 122.820 -0.046 0.000 1.902 198 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 198 A C 2.382 179.934 177.584 -0.054 0.000 1.181 198 A CA 1.155 53.160 52.037 -0.053 0.000 0.623 198 A CB -0.820 18.138 19.000 -0.070 0.000 0.818 198 A HN 0.380 nan 8.150 nan 0.000 0.443 199 I N -0.451 120.077 120.570 -0.071 0.000 2.226 199 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 199 I C 2.811 178.919 176.117 -0.015 0.000 1.100 199 I CA 1.250 62.510 61.300 -0.067 0.000 1.374 199 I CB -0.169 37.745 38.000 -0.142 0.000 1.057 199 I HN 0.364 nan 8.210 nan 0.000 0.413 200 A N -0.232 122.590 122.820 0.002 0.000 2.030 200 A HA -0.082 4.238 4.320 -0.001 0.000 0.215 200 A C 2.246 179.833 177.584 0.005 0.000 1.164 200 A CA 1.639 53.687 52.037 0.019 0.000 0.697 200 A CB -0.532 18.487 19.000 0.032 0.000 0.827 200 A HN 0.491 nan 8.150 nan 0.000 0.457 201 T N -4.777 109.774 114.554 -0.005 0.000 3.019 201 T HA 0.405 4.755 4.350 -0.001 0.000 0.247 201 T C 1.907 176.601 174.700 -0.010 0.000 0.992 201 T CA 0.988 63.085 62.100 -0.005 0.000 1.036 201 T CB -0.277 68.588 68.868 -0.005 0.000 1.063 201 T HN 0.373 nan 8.240 nan 0.000 0.476 202 A N 2.321 125.129 122.820 -0.019 0.000 2.014 202 A HA 0.071 4.391 4.320 -0.001 0.000 0.218 202 A C 2.489 180.059 177.584 -0.023 0.000 1.163 202 A CA 1.843 53.865 52.037 -0.025 0.000 0.652 202 A CB -1.307 17.670 19.000 -0.039 0.000 0.808 202 A HN 0.719 nan 8.150 nan 0.000 0.449 203 T N -2.443 112.099 114.554 -0.020 0.000 3.160 203 T HA 0.044 4.393 4.350 -0.001 0.000 0.257 203 T C 1.139 175.833 174.700 -0.009 0.000 1.147 203 T CA 0.990 63.080 62.100 -0.017 0.000 1.064 203 T CB -0.221 68.639 68.868 -0.014 0.000 0.949 203 T HN 0.603 nan 8.240 nan 0.000 0.526 204 E N 1.142 121.338 120.200 -0.006 0.000 2.409 204 E HA 0.105 4.455 4.350 -0.001 0.000 0.198 204 E C 1.005 177.604 176.600 -0.002 0.000 1.024 204 E CA 0.697 57.096 56.400 -0.002 0.000 0.861 204 E CB -0.072 29.628 29.700 -0.000 0.000 0.788 204 E HN 0.778 nan 8.360 nan 0.000 0.521 205 K N 1.726 122.123 120.400 -0.004 0.000 2.208 205 K HA 0.418 4.737 4.320 -0.001 0.000 0.247 205 K C -2.916 173.681 176.600 -0.005 0.000 0.953 205 K CA -2.234 54.051 56.287 -0.003 0.000 0.837 205 K CB 0.448 32.946 32.500 -0.003 0.000 1.131 205 K HN -0.238 nan 8.250 nan 0.000 0.431 206 P HA 0.119 nan 4.420 nan 0.000 0.269 206 P C -0.208 177.087 177.300 -0.008 0.000 1.215 206 P CA -0.664 62.435 63.100 -0.002 0.000 0.780 206 P CB 0.379 32.081 31.700 0.003 0.000 0.898 207 L N 2.140 123.356 121.223 -0.011 0.000 2.540 207 L HA 0.307 4.646 4.340 -0.001 0.000 0.276 207 L C 0.736 177.598 176.870 -0.013 0.000 1.212 207 L CA 0.801 55.629 54.840 -0.020 0.000 0.893 207 L CB -0.662 41.385 42.059 -0.020 0.000 1.138 207 L HN 0.455 nan 8.230 nan 0.000 0.491 208 G N 3.999 112.786 108.800 -0.021 0.000 2.557 208 G HA2 0.415 4.375 3.960 -0.001 0.000 0.292 208 G HA3 0.415 4.375 3.960 -0.001 0.000 0.292 208 G C -0.960 173.929 174.900 -0.017 0.000 1.237 208 G CA -0.588 44.504 45.100 -0.013 0.000 0.978 208 G HN 0.717 nan 8.290 nan 0.000 0.498 209 E N -0.829 119.369 120.200 -0.004 0.000 2.187 209 E HA 0.295 4.645 4.350 -0.001 0.000 0.268 209 E C -0.943 175.641 176.600 -0.025 0.000 0.896 209 E CA -0.777 55.621 56.400 -0.003 0.000 0.766 209 E CB 2.524 32.249 29.700 0.042 0.000 1.142 209 E HN 0.262 nan 8.360 nan 0.000 0.408 210 L N 3.773 124.933 121.223 -0.104 0.000 2.410 210 L HA 0.072 4.412 4.340 -0.001 0.000 0.273 210 L C -0.348 176.505 176.870 -0.029 0.000 1.152 210 L CA 0.373 55.069 54.840 -0.239 0.000 0.855 210 L CB -0.128 41.617 42.059 -0.523 0.000 1.129 210 L HN 0.721 nan 8.230 nan 0.000 0.463 211 W N 4.007 125.346 121.300 0.064 0.000 4.141 211 W HA -0.276 4.384 4.660 -0.000 0.000 0.336 211 W C 0.380 176.932 176.519 0.055 0.000 1.258 211 W CA 0.935 58.320 57.345 0.066 0.000 0.747 211 W CB -1.893 27.599 29.460 0.053 0.000 2.338 211 W HN 0.736 nan 8.180 nan 0.000 1.410 212 K N 0.000 120.532 120.400 0.221 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 212 K CA 0.000 56.378 56.287 0.151 0.000 0.838 212 K CB 0.000 32.579 32.500 0.132 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543