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 3h3x_1_C DATA FIRST_RESID 5 DATA SEQUENCE HRPSVVWLHN AECTGCTEAA IRTIKPYIDA LILDTISLDY QETIMAAAGE DATA SEQUENCE AAEAALHQAL EGKDGYYLVV EGGLPTIDGG QWGMVAGHPM IETTKKAAAK DATA SEQUENCE AKGIICIGTC SAYGGVQKAK PNPSQAKGVS EALGVKTINI PGCPPNPINF DATA SEQUENCE VGAVVHVLTK GIPDLDENGR PKLFYGELVH DNCPRLPHFE ASEFAPSFDS DATA SEQUENCE EEAKKGFCLY ELGCKGPVTY NNCPKVLFNQ VNWPVQAGHP CLGCSEPDFW DATA SEQUENCE DTMTPFYEQG 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.359 175.328 0.052 0.000 0.993 5 H CA 0.000 56.075 56.048 0.045 0.000 1.023 5 H CB 0.000 29.788 29.762 0.043 0.000 1.292 6 R N 3.730 124.116 120.500 -0.189 0.000 2.577 6 R HA 0.350 4.690 4.340 0.001 0.000 0.269 6 R C -2.271 173.964 176.300 -0.109 0.000 1.084 6 R CA -1.588 54.463 56.100 -0.082 0.000 1.163 6 R CB 0.525 30.796 30.300 -0.049 0.000 1.100 6 R HN 0.361 nan 8.270 nan 0.000 0.547 7 P HA 0.022 nan 4.420 nan 0.000 0.276 7 P C -0.786 176.608 177.300 0.157 0.000 1.243 7 P CA -0.156 63.040 63.100 0.160 0.000 0.768 7 P CB 1.271 33.087 31.700 0.194 0.000 0.856 8 S N 2.681 118.501 115.700 0.201 0.000 2.531 8 S HA 0.270 4.740 4.470 0.001 0.000 0.279 8 S C -0.267 174.522 174.600 0.316 0.000 1.305 8 S CA -0.349 57.977 58.200 0.209 0.000 1.058 8 S CB -0.265 63.066 63.200 0.219 0.000 0.899 8 S HN 0.183 nan 8.310 nan 0.000 0.493 9 V N 6.534 126.609 119.914 0.269 0.000 2.407 9 V HA 0.391 4.512 4.120 0.001 0.000 0.291 9 V C -0.367 175.900 176.094 0.288 0.000 1.018 9 V CA -0.758 61.728 62.300 0.310 0.000 0.842 9 V CB 1.730 33.720 31.823 0.279 0.000 0.996 9 V HN 0.740 nan 8.190 nan 0.000 0.426 10 V N 4.593 124.668 119.914 0.270 0.000 2.439 10 V HA 0.418 4.538 4.120 0.001 0.000 0.282 10 V C -0.603 175.679 176.094 0.314 0.000 1.039 10 V CA -0.492 61.944 62.300 0.226 0.000 0.913 10 V CB 1.675 33.477 31.823 -0.034 0.000 0.983 10 V HN 0.872 nan 8.190 nan 0.000 0.460 11 W N 7.033 128.448 121.300 0.191 0.000 2.475 11 W HA 0.637 5.298 4.660 0.001 0.000 0.320 11 W C -1.577 175.027 176.519 0.142 0.000 1.022 11 W CA -1.217 56.201 57.345 0.122 0.000 1.240 11 W CB 1.447 30.954 29.460 0.080 0.000 1.328 11 W HN 0.399 nan 8.180 nan 0.000 0.439 12 L N 5.725 127.166 121.223 0.362 0.000 2.325 12 L HA 0.348 4.689 4.340 0.001 0.000 0.278 12 L C -0.599 176.394 176.870 0.206 0.000 1.023 12 L CA -1.055 53.974 54.840 0.315 0.000 0.811 12 L CB 1.805 43.966 42.059 0.170 0.000 1.249 12 L HN 0.292 nan 8.230 nan 0.000 0.431 13 H N 1.254 120.514 119.070 0.316 0.000 2.511 13 H HA 0.381 4.937 4.556 0.001 0.000 0.328 13 H C -0.557 174.871 175.328 0.165 0.000 1.044 13 H CA -0.358 55.830 56.048 0.234 0.000 1.212 13 H CB 1.233 31.098 29.762 0.172 0.000 1.428 13 H HN 0.581 nan 8.280 nan 0.000 0.483 14 N N 1.229 120.063 118.700 0.224 0.000 2.123 14 N HA 0.409 5.149 4.740 0.001 0.000 0.202 14 N C -0.185 175.414 175.510 0.148 0.000 1.383 14 N CA -0.604 52.545 53.050 0.165 0.000 0.990 14 N CB 0.344 38.901 38.487 0.118 0.000 1.258 14 N HN 0.498 nan 8.380 nan 0.000 0.335 15 A N 0.874 123.764 122.820 0.116 0.000 2.666 15 A HA 0.321 4.642 4.320 0.001 0.000 0.301 15 A C -0.831 176.815 177.584 0.103 0.000 1.470 15 A CA 0.191 52.288 52.037 0.100 0.000 1.159 15 A CB -1.132 17.918 19.000 0.083 0.000 1.116 15 A HN 0.529 nan 8.150 nan 0.000 0.548 16 E N -0.000 120.270 120.200 0.117 0.000 2.446 16 E HA 0.464 4.815 4.350 0.001 0.000 0.276 16 E C 0.126 176.789 176.600 0.105 0.000 0.969 16 E CA -0.261 56.217 56.400 0.130 0.000 0.800 16 E CB 0.291 30.107 29.700 0.193 0.000 1.341 16 E HN 0.517 nan 8.360 nan 0.000 0.460 17 C N -1.229 118.133 119.300 0.104 0.000 2.906 17 C HA 0.420 4.881 4.460 0.001 0.000 0.274 17 C C 0.660 175.693 174.990 0.073 0.000 1.257 17 C CA 0.497 59.559 59.018 0.073 0.000 1.695 17 C CB -1.311 26.470 27.740 0.068 0.000 1.958 17 C HN 0.821 nan 8.230 nan 0.000 0.619 18 T N -0.099 114.526 114.554 0.119 0.000 6.412 18 T HA -0.187 4.164 4.350 0.001 0.000 0.279 18 T C 1.217 175.973 174.700 0.093 0.000 2.177 18 T CA 1.383 63.553 62.100 0.118 0.000 3.599 18 T CB -2.072 66.805 68.868 0.015 0.000 1.259 18 T HN 0.909 nan 8.240 nan 0.000 1.146 19 G N -0.305 108.549 108.800 0.091 0.000 2.448 19 G HA2 -0.151 3.810 3.960 0.001 0.000 0.219 19 G HA3 -0.151 3.810 3.960 0.001 0.000 0.219 19 G C 1.670 176.622 174.900 0.086 0.000 1.127 19 G CA 1.307 46.453 45.100 0.076 0.000 0.766 19 G HN 0.707 nan 8.290 nan 0.000 0.552 20 C N 0.218 119.586 119.300 0.112 0.000 2.457 20 C HA 0.044 4.504 4.460 0.001 0.000 0.278 20 C C 3.182 178.249 174.990 0.128 0.000 1.309 20 C CA 1.354 60.429 59.018 0.094 0.000 1.735 20 C CB -0.795 26.989 27.740 0.073 0.000 1.992 20 C HN 0.421 nan 8.230 nan 0.000 0.493 21 T N 0.612 115.272 114.554 0.176 0.000 2.821 21 T HA -0.131 4.219 4.350 0.001 0.000 0.267 21 T C 1.778 176.485 174.700 0.013 0.000 1.046 21 T CA 1.228 63.367 62.100 0.065 0.000 1.139 21 T CB -0.226 68.641 68.868 -0.002 0.000 0.871 21 T HN 0.568 nan 8.240 nan 0.000 0.454 22 E N 1.069 121.289 120.200 0.035 0.000 2.106 22 E HA -0.006 4.345 4.350 0.001 0.000 0.192 22 E C 2.572 179.202 176.600 0.049 0.000 0.984 22 E CA 0.998 57.414 56.400 0.026 0.000 0.806 22 E CB -0.310 29.405 29.700 0.025 0.000 0.750 22 E HN 0.490 nan 8.360 nan 0.000 0.458 23 A N 1.674 124.532 122.820 0.064 0.000 1.898 23 A HA -0.072 4.249 4.320 0.001 0.000 0.216 23 A C 2.456 180.098 177.584 0.098 0.000 1.181 23 A CA 1.893 53.983 52.037 0.087 0.000 0.620 23 A CB -0.597 18.461 19.000 0.097 0.000 0.819 23 A HN 0.261 nan 8.150 nan 0.000 0.442 24 A N 0.840 123.715 122.820 0.092 0.000 1.892 24 A HA -0.168 4.153 4.320 0.001 0.000 0.218 24 A C 2.049 179.726 177.584 0.156 0.000 1.188 24 A CA 1.699 53.834 52.037 0.164 0.000 0.631 24 A CB -0.921 18.218 19.000 0.231 0.000 0.822 24 A HN 1.101 nan 8.150 nan 0.000 0.447 25 I N -4.039 116.588 120.570 0.096 0.000 3.334 25 I HA 0.002 4.172 4.170 0.001 0.000 0.282 25 I C 1.342 177.515 176.117 0.094 0.000 1.313 25 I CA 0.501 61.852 61.300 0.086 0.000 1.396 25 I CB -0.132 37.893 38.000 0.042 0.000 1.054 25 I HN 0.006 nan 8.210 nan 0.000 0.495 26 R N 1.130 121.683 120.500 0.088 0.000 2.310 26 R HA 0.134 4.474 4.340 0.001 0.000 0.202 26 R C 0.869 177.187 176.300 0.031 0.000 0.933 26 R CA 0.139 56.286 56.100 0.078 0.000 1.054 26 R CB -0.910 29.442 30.300 0.086 0.000 0.985 26 R HN 0.361 nan 8.270 nan 0.000 0.489 27 T N 1.558 116.129 114.554 0.028 0.000 2.934 27 T HA 0.085 4.436 4.350 0.001 0.000 0.306 27 T C 1.378 175.929 174.700 -0.248 0.000 1.042 27 T CA 0.085 62.155 62.100 -0.049 0.000 1.145 27 T CB 0.305 69.186 68.868 0.021 0.000 0.982 27 T HN 0.397 nan 8.240 nan 0.000 0.544 28 I N 1.556 121.905 120.570 -0.368 0.000 4.154 28 I HA 0.546 4.717 4.170 0.001 0.000 0.334 28 I C 0.531 176.352 176.117 -0.494 0.000 1.371 28 I CA -0.227 60.604 61.300 -0.782 0.000 1.110 28 I CB 0.290 37.909 38.000 -0.634 0.000 1.085 28 I HN 0.341 nan 8.210 nan 0.000 0.398 29 K N 3.572 123.824 120.400 -0.247 0.000 2.895 29 K HA 0.451 4.771 4.320 0.001 0.000 0.191 29 K C -2.758 173.801 176.600 -0.069 0.000 1.117 29 K CA -1.219 54.992 56.287 -0.127 0.000 0.988 29 K CB 1.517 33.961 32.500 -0.095 0.000 1.181 29 K HN 0.119 nan 8.250 nan 0.000 0.598 30 P HA 0.277 nan 4.420 nan 0.000 0.287 30 P C -0.553 176.725 177.300 -0.038 0.000 1.296 30 P CA -0.516 62.573 63.100 -0.018 0.000 0.811 30 P CB 0.674 32.403 31.700 0.049 0.000 1.211 31 Y N -0.528 119.788 120.300 0.027 0.000 2.457 31 Y HA -0.010 4.541 4.550 0.001 0.000 0.341 31 Y C 2.120 178.044 175.900 0.039 0.000 1.240 31 Y CA 0.135 58.254 58.100 0.032 0.000 1.437 31 Y CB 0.032 38.506 38.460 0.024 0.000 1.328 31 Y HN 0.195 nan 8.280 nan 0.000 0.588 32 I N 1.861 122.567 120.570 0.226 0.000 2.315 32 I HA -0.330 3.841 4.170 0.001 0.000 0.251 32 I C 2.006 178.196 176.117 0.121 0.000 1.125 32 I CA 1.843 63.233 61.300 0.151 0.000 1.392 32 I CB -0.503 37.572 38.000 0.126 0.000 1.065 32 I HN 0.830 nan 8.210 nan 0.000 0.424 33 D N 0.516 120.988 120.400 0.120 0.000 2.117 33 D HA -0.151 4.489 4.640 0.001 0.000 0.198 33 D C 2.043 178.387 176.300 0.073 0.000 0.982 33 D CA 1.363 55.406 54.000 0.072 0.000 0.828 33 D CB -0.840 39.982 40.800 0.037 0.000 0.967 33 D HN 0.385 nan 8.370 nan 0.000 0.464 34 A N 0.667 123.546 122.820 0.098 0.000 1.933 34 A HA -0.066 4.255 4.320 0.001 0.000 0.218 34 A C 2.305 179.931 177.584 0.069 0.000 1.175 34 A CA 1.317 53.403 52.037 0.082 0.000 0.628 34 A CB -0.902 18.160 19.000 0.103 0.000 0.814 34 A HN 0.262 nan 8.150 nan 0.000 0.444 35 L N 0.407 121.679 121.223 0.081 0.000 2.012 35 L HA -0.140 4.201 4.340 0.001 0.000 0.210 35 L C 2.260 179.170 176.870 0.067 0.000 1.073 35 L CA 2.356 57.239 54.840 0.071 0.000 0.748 35 L CB -0.367 41.745 42.059 0.089 0.000 0.891 35 L HN 0.619 nan 8.230 nan 0.000 0.431 36 I N -4.549 116.064 120.570 0.072 0.000 3.578 36 I HA -0.003 4.167 4.170 0.001 0.000 0.295 36 I C 1.576 177.720 176.117 0.045 0.000 1.280 36 I CA 0.666 62.005 61.300 0.065 0.000 1.347 36 I CB -0.089 37.951 38.000 0.066 0.000 1.051 36 I HN 0.148 nan 8.210 nan 0.000 0.460 37 L N 0.386 121.633 121.223 0.041 0.000 2.470 37 L HA 0.217 4.557 4.340 0.001 0.000 0.219 37 L C 1.417 178.303 176.870 0.028 0.000 1.071 37 L CA 0.505 55.363 54.840 0.030 0.000 0.850 37 L CB -0.062 42.013 42.059 0.027 0.000 1.040 37 L HN 0.126 nan 8.230 nan 0.000 0.475 38 D N -2.000 118.419 120.400 0.032 0.000 2.531 38 D HA 0.041 4.681 4.640 0.001 0.000 0.263 38 D C 1.896 178.211 176.300 0.025 0.000 1.057 38 D CA 0.887 54.904 54.000 0.028 0.000 0.909 38 D CB 0.345 41.163 40.800 0.030 0.000 1.236 38 D HN 0.019 nan 8.370 nan 0.000 0.494 39 T N 1.156 115.726 114.554 0.027 0.000 2.988 39 T HA 0.233 4.584 4.350 0.001 0.000 0.240 39 T C 1.274 175.985 174.700 0.019 0.000 1.014 39 T CA 0.224 62.335 62.100 0.019 0.000 1.155 39 T CB 0.504 69.380 68.868 0.013 0.000 0.872 39 T HN 0.154 nan 8.240 nan 0.000 0.440 40 I N -1.390 119.199 120.570 0.032 0.000 3.023 40 I HA 0.754 4.924 4.170 0.001 0.000 0.312 40 I C -0.580 175.562 176.117 0.042 0.000 1.056 40 I CA -1.125 60.200 61.300 0.043 0.000 1.033 40 I CB 2.245 40.284 38.000 0.066 0.000 1.233 40 I HN -0.145 nan 8.210 nan 0.000 0.462 41 S N 3.378 119.103 115.700 0.041 0.000 2.474 41 S HA 0.413 4.883 4.470 0.001 0.000 0.320 41 S C -0.604 174.052 174.600 0.093 0.000 1.067 41 S CA -0.584 57.637 58.200 0.035 0.000 1.127 41 S CB 0.251 63.431 63.200 -0.033 0.000 0.971 41 S HN 0.512 nan 8.310 nan 0.000 0.472 42 L N 5.483 126.770 121.223 0.106 0.000 2.385 42 L HA 0.420 4.760 4.340 0.001 0.000 0.285 42 L C 0.282 177.231 176.870 0.131 0.000 1.125 42 L CA 0.493 55.422 54.840 0.150 0.000 0.890 42 L CB 0.290 42.435 42.059 0.144 0.000 1.251 42 L HN 0.560 nan 8.230 nan 0.000 0.445 43 D N 3.522 124.020 120.400 0.164 0.000 2.350 43 D HA 0.040 4.680 4.640 0.001 0.000 0.213 43 D C -0.823 175.615 176.300 0.230 0.000 1.031 43 D CA 0.791 54.883 54.000 0.153 0.000 0.861 43 D CB 0.197 41.074 40.800 0.128 0.000 0.926 43 D HN 0.456 nan 8.370 nan 0.000 0.520 44 Y N 0.558 120.912 120.300 0.091 0.000 2.390 44 Y HA 0.326 4.877 4.550 0.001 0.000 0.324 44 Y C -1.693 174.280 175.900 0.122 0.000 1.151 44 Y CA -0.625 57.528 58.100 0.088 0.000 1.053 44 Y CB 1.395 39.903 38.460 0.079 0.000 1.277 44 Y HN -0.368 nan 8.280 nan 0.000 0.432 45 Q N 5.292 124.888 119.800 -0.340 0.000 2.795 45 Q HA 0.166 4.506 4.340 0.001 0.000 0.220 45 Q C -0.366 175.422 176.000 -0.354 0.000 0.795 45 Q CA -0.100 55.549 55.803 -0.257 0.000 0.875 45 Q CB 1.532 30.136 28.738 -0.223 0.000 1.467 45 Q HN 1.075 nan 8.270 nan 0.000 0.449 46 E N 0.063 120.061 120.200 -0.337 0.000 2.160 46 E HA -0.135 4.215 4.350 0.001 0.000 0.195 46 E C 1.017 177.440 176.600 -0.295 0.000 0.991 46 E CA 2.054 58.252 56.400 -0.337 0.000 0.810 46 E CB 0.481 30.055 29.700 -0.211 0.000 0.742 46 E HN 0.592 nan 8.360 nan 0.000 0.466 47 T N 0.898 115.252 114.554 -0.333 0.000 2.833 47 T HA -0.121 4.230 4.350 0.001 0.000 0.269 47 T C 1.944 176.521 174.700 -0.206 0.000 1.054 47 T CA 1.438 63.363 62.100 -0.291 0.000 1.135 47 T CB -0.153 68.537 68.868 -0.297 0.000 0.869 47 T HN 0.373 nan 8.240 nan 0.000 0.466 48 I N -1.663 118.786 120.570 -0.201 0.000 4.327 48 I HA 0.398 4.568 4.170 0.001 0.000 0.331 48 I C 0.686 176.726 176.117 -0.128 0.000 1.348 48 I CA -0.694 60.517 61.300 -0.148 0.000 1.152 48 I CB -0.166 37.753 38.000 -0.135 0.000 1.151 48 I HN 0.100 nan 8.210 nan 0.000 0.410 49 M N 1.129 120.635 119.600 -0.158 0.000 2.232 49 M HA 0.501 4.981 4.480 0.001 0.000 0.321 49 M C 1.103 177.349 176.300 -0.091 0.000 1.101 49 M CA 0.752 55.976 55.300 -0.127 0.000 1.181 49 M CB 1.078 33.574 32.600 -0.175 0.000 1.432 49 M HN 0.059 nan 8.290 nan 0.000 0.457 50 A N 2.524 125.309 122.820 -0.058 0.000 1.935 50 A HA 0.393 4.714 4.320 0.001 0.000 0.214 50 A C 1.319 178.883 177.584 -0.033 0.000 1.178 50 A CA 0.827 52.840 52.037 -0.041 0.000 0.640 50 A CB -0.749 18.237 19.000 -0.025 0.000 0.825 50 A HN 1.019 nan 8.150 nan 0.000 0.447 51 A N -0.311 122.494 122.820 -0.024 0.000 2.445 51 A HA 0.568 4.889 4.320 0.001 0.000 0.242 51 A C 0.384 177.959 177.584 -0.015 0.000 1.075 51 A CA 0.409 52.442 52.037 -0.007 0.000 0.777 51 A CB -0.119 18.893 19.000 0.020 0.000 1.013 51 A HN 1.425 nan 8.150 nan 0.000 0.493 52 A N 0.965 123.784 122.820 -0.002 0.000 2.430 52 A HA 0.877 5.198 4.320 0.001 0.000 0.300 52 A C 0.983 178.579 177.584 0.020 0.000 1.124 52 A CA 0.255 52.292 52.037 -0.000 0.000 0.766 52 A CB 0.508 19.501 19.000 -0.013 0.000 1.328 52 A HN 2.818 nan 8.150 nan 0.000 0.424 53 G N 0.318 109.134 108.800 0.027 0.000 2.634 53 G HA2 -0.338 3.623 3.960 0.001 0.000 0.309 53 G HA3 -0.338 3.623 3.960 0.001 0.000 0.309 53 G C 0.857 175.783 174.900 0.043 0.000 1.265 53 G CA 1.047 46.165 45.100 0.031 0.000 0.998 53 G HN 0.918 nan 8.290 nan 0.000 0.551 54 E N 0.472 120.686 120.200 0.023 0.000 2.110 54 E HA -0.027 4.324 4.350 0.001 0.000 0.193 54 E C 3.061 179.673 176.600 0.019 0.000 0.988 54 E CA 1.335 57.743 56.400 0.013 0.000 0.804 54 E CB -0.325 29.373 29.700 -0.002 0.000 0.745 54 E HN 0.677 nan 8.360 nan 0.000 0.458 55 A N 1.358 124.193 122.820 0.025 0.000 1.902 55 A HA -0.161 4.159 4.320 0.001 0.000 0.217 55 A C 2.355 179.979 177.584 0.067 0.000 1.181 55 A CA 1.749 53.806 52.037 0.034 0.000 0.623 55 A CB -0.586 18.428 19.000 0.025 0.000 0.818 55 A HN 0.317 nan 8.150 nan 0.000 0.443 56 A N -0.400 122.471 122.820 0.086 0.000 1.858 56 A HA -0.204 4.117 4.320 0.001 0.000 0.216 56 A C 2.057 179.802 177.584 0.267 0.000 1.190 56 A CA 1.804 53.941 52.037 0.167 0.000 0.617 56 A CB -0.622 18.463 19.000 0.142 0.000 0.827 56 A HN 0.649 nan 8.150 nan 0.000 0.443 57 E N -0.222 120.082 120.200 0.174 0.000 2.153 57 E HA -0.122 4.228 4.350 0.001 0.000 0.194 57 E C 2.070 178.695 176.600 0.041 0.000 0.988 57 E CA 0.914 57.384 56.400 0.117 0.000 0.811 57 E CB -0.218 29.512 29.700 0.050 0.000 0.746 57 E HN 0.552 nan 8.360 nan 0.000 0.466 58 A N 1.212 124.045 122.820 0.021 0.000 1.873 58 A HA -0.070 4.251 4.320 0.001 0.000 0.215 58 A C 2.409 180.043 177.584 0.083 0.000 1.186 58 A CA 1.646 53.688 52.037 0.009 0.000 0.616 58 A CB -0.746 18.259 19.000 0.009 0.000 0.823 58 A HN 0.396 nan 8.150 nan 0.000 0.442 59 A N -0.483 122.409 122.820 0.120 0.000 1.940 59 A HA -0.060 4.260 4.320 0.001 0.000 0.219 59 A C 2.139 179.807 177.584 0.140 0.000 1.176 59 A CA 1.802 53.928 52.037 0.147 0.000 0.631 59 A CB -0.626 18.489 19.000 0.192 0.000 0.814 59 A HN 0.681 nan 8.150 nan 0.000 0.446 60 L N -0.439 120.846 121.223 0.104 0.000 1.994 60 L HA -0.188 4.152 4.340 0.001 0.000 0.208 60 L C 2.336 179.155 176.870 -0.085 0.000 1.071 60 L CA 2.361 57.101 54.840 -0.167 0.000 0.745 60 L CB -0.981 40.728 42.059 -0.584 0.000 0.892 60 L HN 0.562 nan 8.230 nan 0.000 0.431 61 H N -1.101 117.892 119.070 -0.128 0.000 2.422 61 H HA -0.198 4.359 4.556 0.001 0.000 0.298 61 H C 2.121 177.415 175.328 -0.057 0.000 1.098 61 H CA 1.648 57.641 56.048 -0.091 0.000 1.315 61 H CB 0.229 29.958 29.762 -0.055 0.000 1.382 61 H HN 0.580 nan 8.280 nan 0.000 0.523 62 Q N 0.295 120.148 119.800 0.089 0.000 2.079 62 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 62 Q C 2.528 178.543 176.000 0.026 0.000 0.974 62 Q CA 1.032 56.870 55.803 0.058 0.000 0.840 62 Q CB 0.067 28.845 28.738 0.067 0.000 0.898 62 Q HN 0.414 nan 8.270 nan 0.000 0.430 63 A N 0.538 123.352 122.820 -0.011 0.000 1.930 63 A HA -0.120 4.200 4.320 0.001 0.000 0.217 63 A C 1.967 179.455 177.584 -0.161 0.000 1.175 63 A CA 0.877 52.885 52.037 -0.049 0.000 0.627 63 A CB -0.588 18.375 19.000 -0.062 0.000 0.815 63 A HN 0.393 nan 8.150 nan 0.000 0.443 64 L N -0.526 120.529 121.223 -0.280 0.000 2.275 64 L HA -0.091 4.249 4.340 0.001 0.000 0.215 64 L C 1.589 178.455 176.870 -0.006 0.000 1.119 64 L CA 0.862 55.510 54.840 -0.319 0.000 0.790 64 L CB -0.311 41.540 42.059 -0.346 0.000 0.919 64 L HN 0.341 nan 8.230 nan 0.000 0.443 65 E N 0.298 120.498 120.200 0.001 0.000 2.476 65 E HA 0.142 4.493 4.350 0.001 0.000 0.196 65 E C 0.904 177.547 176.600 0.071 0.000 1.029 65 E CA -0.013 56.413 56.400 0.042 0.000 0.896 65 E CB 0.339 30.056 29.700 0.029 0.000 1.012 65 E HN 0.263 nan 8.360 nan 0.000 0.475 66 G N 1.350 110.212 108.800 0.104 0.000 2.432 66 G HA2 -0.029 3.932 3.960 0.001 0.000 0.239 66 G HA3 -0.029 3.932 3.960 0.001 0.000 0.239 66 G C 0.786 175.747 174.900 0.102 0.000 1.291 66 G CA -0.271 44.900 45.100 0.118 0.000 0.863 66 G HN -0.069 nan 8.290 nan 0.000 0.560 67 K N 0.484 120.929 120.400 0.075 0.000 2.148 67 K HA -0.012 4.308 4.320 0.001 0.000 0.204 67 K C 1.602 178.214 176.600 0.021 0.000 1.050 67 K CA 1.113 57.422 56.287 0.035 0.000 0.942 67 K CB 0.231 32.738 32.500 0.012 0.000 0.724 67 K HN 0.458 nan 8.250 nan 0.000 0.446 68 D N 0.187 120.612 120.400 0.042 0.000 2.319 68 D HA 0.126 4.766 4.640 0.001 0.000 0.230 68 D C 0.695 177.015 176.300 0.033 0.000 1.094 68 D CA 0.677 54.690 54.000 0.021 0.000 0.856 68 D CB 0.035 40.831 40.800 -0.008 0.000 0.915 68 D HN 0.241 nan 8.370 nan 0.000 0.517 69 G N 1.143 109.966 108.800 0.039 0.000 2.804 69 G HA2 -0.192 3.768 3.960 0.001 0.000 0.230 69 G HA3 -0.192 3.768 3.960 0.001 0.000 0.230 69 G C -0.619 174.300 174.900 0.031 0.000 1.386 69 G CA -0.117 44.953 45.100 -0.050 0.000 0.875 69 G HN 0.335 nan 8.290 nan 0.000 0.557 70 Y N -3.820 116.404 120.300 -0.126 0.000 2.670 70 Y HA 0.756 5.306 4.550 0.001 0.000 0.334 70 Y C -0.894 174.851 175.900 -0.260 0.000 1.185 70 Y CA -2.175 55.876 58.100 -0.081 0.000 1.053 70 Y CB 0.586 39.054 38.460 0.013 0.000 1.298 70 Y HN 0.762 nan 8.280 nan 0.000 0.459 71 Y N 1.498 121.916 120.300 0.197 0.000 2.420 71 Y HA 0.613 5.164 4.550 0.001 0.000 0.334 71 Y C -0.695 175.360 175.900 0.258 0.000 1.094 71 Y CA -0.978 57.197 58.100 0.124 0.000 1.126 71 Y CB 1.936 40.438 38.460 0.070 0.000 1.217 71 Y HN 0.641 nan 8.280 nan 0.000 0.462 72 L N 3.294 124.706 121.223 0.315 0.000 2.296 72 L HA 0.658 4.999 4.340 0.001 0.000 0.286 72 L C -1.226 175.702 176.870 0.097 0.000 1.023 72 L CA -0.696 54.283 54.840 0.231 0.000 0.812 72 L CB 1.152 43.331 42.059 0.200 0.000 1.223 72 L HN 0.416 nan 8.230 nan 0.000 0.421 73 V N 5.915 125.827 119.914 -0.002 0.000 2.435 73 V HA 0.600 4.720 4.120 0.001 0.000 0.290 73 V C -0.458 175.430 176.094 -0.344 0.000 1.030 73 V CA -0.596 61.547 62.300 -0.262 0.000 0.881 73 V CB 1.881 33.355 31.823 -0.582 0.000 0.983 73 V HN 0.536 nan 8.190 nan 0.000 0.445 74 V N 4.364 124.100 119.914 -0.296 0.000 2.540 74 V HA 0.539 4.660 4.120 0.001 0.000 0.302 74 V C -0.340 175.628 176.094 -0.210 0.000 1.035 74 V CA -0.641 61.544 62.300 -0.193 0.000 0.873 74 V CB 1.874 33.653 31.823 -0.073 0.000 0.992 74 V HN 0.950 nan 8.190 nan 0.000 0.428 75 E N 2.905 123.032 120.200 -0.122 0.000 2.224 75 E HA 0.651 5.002 4.350 0.001 0.000 0.265 75 E C -0.158 176.480 176.600 0.063 0.000 0.878 75 E CA 0.114 56.500 56.400 -0.023 0.000 0.759 75 E CB 1.910 31.664 29.700 0.091 0.000 1.164 75 E HN 1.224 nan 8.360 nan 0.000 0.414 76 G N 1.995 110.838 108.800 0.071 0.000 2.675 76 G HA2 0.055 4.015 3.960 0.001 0.000 0.686 76 G HA3 0.055 4.015 3.960 0.001 0.000 0.686 76 G C 0.097 175.039 174.900 0.069 0.000 1.215 76 G CA -0.611 44.546 45.100 0.094 0.000 0.777 76 G HN 0.760 nan 8.290 nan 0.000 0.638 77 G N -0.960 107.885 108.800 0.074 0.000 2.621 77 G HA2 0.628 4.588 3.960 0.001 0.000 0.271 77 G HA3 0.628 4.588 3.960 0.001 0.000 0.271 77 G C 0.096 175.031 174.900 0.060 0.000 1.236 77 G CA -0.817 44.320 45.100 0.062 0.000 0.958 77 G HN 1.075 nan 8.290 nan 0.000 0.512 78 L N 1.866 123.117 121.223 0.048 0.000 2.294 78 L HA 0.322 4.663 4.340 0.001 0.000 0.283 78 L C -2.070 174.820 176.870 0.033 0.000 1.015 78 L CA -1.878 52.989 54.840 0.044 0.000 0.831 78 L CB 2.389 44.467 42.059 0.033 0.000 1.217 78 L HN 0.333 nan 8.230 nan 0.000 0.420 79 P HA 0.109 nan 4.420 nan 0.000 0.282 79 P C 0.390 177.675 177.300 -0.025 0.000 1.274 79 P CA -0.264 62.849 63.100 0.022 0.000 0.770 79 P CB 1.305 33.060 31.700 0.093 0.000 0.867 80 T N 0.528 115.033 114.554 -0.083 0.000 3.023 80 T HA 0.165 4.516 4.350 0.001 0.000 0.253 80 T C 0.965 175.555 174.700 -0.184 0.000 1.038 80 T CA -0.191 61.849 62.100 -0.099 0.000 0.962 80 T CB -0.201 68.626 68.868 -0.067 0.000 1.018 80 T HN 0.259 nan 8.240 nan 0.000 0.521 81 I N 2.476 122.845 120.570 -0.334 0.000 2.892 81 I HA 0.055 4.226 4.170 0.001 0.000 0.287 81 I C -0.330 175.506 176.117 -0.468 0.000 1.205 81 I CA 0.536 61.542 61.300 -0.490 0.000 1.409 81 I CB 0.243 37.731 38.000 -0.853 0.000 1.367 81 I HN 0.255 nan 8.210 nan 0.000 0.597 82 D N 5.509 125.719 120.400 -0.316 0.000 2.686 82 D HA -0.194 4.447 4.640 0.001 0.000 0.235 82 D C 0.737 177.000 176.300 -0.062 0.000 1.160 82 D CA 1.363 55.280 54.000 -0.138 0.000 0.645 82 D CB -1.538 39.237 40.800 -0.042 0.000 1.039 82 D HN 1.111 nan 8.370 nan 0.000 0.423 83 G N -1.125 107.635 108.800 -0.067 0.000 2.249 83 G HA2 0.012 3.972 3.960 0.001 0.000 0.273 83 G HA3 0.012 3.972 3.960 0.001 0.000 0.273 83 G C 1.155 176.053 174.900 -0.003 0.000 1.036 83 G CA 0.925 46.011 45.100 -0.023 0.000 0.824 83 G HN 1.621 nan 8.290 nan 0.000 0.504 84 G N -1.508 107.275 108.800 -0.029 0.000 2.143 84 G HA2 -0.317 3.644 3.960 0.001 0.000 0.248 84 G HA3 -0.317 3.644 3.960 0.001 0.000 0.248 84 G C 0.834 175.783 174.900 0.081 0.000 0.991 84 G CA 1.198 46.306 45.100 0.013 0.000 0.689 84 G HN 0.950 nan 8.290 nan 0.000 0.522 85 Q N -1.585 118.285 119.800 0.116 0.000 2.444 85 Q HA 0.087 4.428 4.340 0.001 0.000 0.206 85 Q C 1.588 177.800 176.000 0.353 0.000 0.948 85 Q CA 0.454 56.381 55.803 0.207 0.000 0.946 85 Q CB 0.020 28.881 28.738 0.205 0.000 1.027 85 Q HN 0.721 nan 8.270 nan 0.000 0.513 86 W N 0.326 121.636 121.300 0.016 0.000 3.256 86 W HA 0.253 4.914 4.660 0.001 0.000 0.269 86 W C 0.611 177.140 176.519 0.017 0.000 1.310 86 W CA -0.010 57.342 57.345 0.012 0.000 1.673 86 W CB 0.399 29.864 29.460 0.008 0.000 1.115 86 W HN -0.113 nan 8.180 nan 0.000 0.686 87 G N 0.772 109.712 108.800 0.234 0.000 2.738 87 G HA2 0.566 4.526 3.960 0.001 0.000 0.281 87 G HA3 0.566 4.526 3.960 0.001 0.000 0.281 87 G C -0.963 174.014 174.900 0.127 0.000 1.527 87 G CA -0.584 44.608 45.100 0.153 0.000 1.132 87 G HN -0.220 nan 8.290 nan 0.000 0.569 88 M N 1.823 121.487 119.600 0.105 0.000 2.518 88 M HA 0.558 5.038 4.480 0.001 0.000 0.300 88 M C -1.054 175.300 176.300 0.090 0.000 1.175 88 M CA -0.978 54.379 55.300 0.095 0.000 0.890 88 M CB 2.746 35.387 32.600 0.068 0.000 1.710 88 M HN 0.168 nan 8.290 nan 0.000 0.453 89 V N 1.229 121.209 119.914 0.110 0.000 2.638 89 V HA 0.620 4.741 4.120 0.001 0.000 0.306 89 V C 0.517 176.676 176.094 0.108 0.000 1.052 89 V CA -0.343 62.026 62.300 0.116 0.000 0.885 89 V CB 1.611 33.533 31.823 0.164 0.000 0.999 89 V HN 1.115 nan 8.190 nan 0.000 0.424 90 A N 3.305 126.161 122.820 0.060 0.000 2.826 90 A HA 0.020 4.341 4.320 0.001 0.000 0.274 90 A C 1.746 179.205 177.584 -0.210 0.000 1.443 90 A CA 1.549 53.592 52.037 0.009 0.000 0.833 90 A CB -1.576 17.505 19.000 0.134 0.000 1.023 90 A HN 2.830 nan 8.150 nan 0.000 0.600 91 G N -2.605 106.083 108.800 -0.186 0.000 2.157 91 G HA2 -0.214 3.746 3.960 0.001 0.000 0.248 91 G HA3 -0.214 3.746 3.960 0.001 0.000 0.248 91 G C -0.175 174.503 174.900 -0.370 0.000 0.979 91 G CA 0.614 45.548 45.100 -0.276 0.000 0.650 91 G HN 1.700 nan 8.290 nan 0.000 0.529 92 H N 0.184 119.285 119.070 0.053 0.000 2.489 92 H HA 0.402 4.959 4.556 0.001 0.000 0.343 92 H C -2.551 172.812 175.328 0.058 0.000 1.086 92 H CA -2.124 53.955 56.048 0.053 0.000 1.198 92 H CB 1.747 31.542 29.762 0.054 0.000 1.490 92 H HN 0.035 nan 8.280 nan 0.000 0.504 93 P HA -0.014 nan 4.420 nan 0.000 0.264 93 P C 0.955 178.326 177.300 0.119 0.000 1.183 93 P CA 0.306 63.479 63.100 0.121 0.000 0.763 93 P CB 0.780 32.537 31.700 0.095 0.000 0.807 94 M N 2.934 122.598 119.600 0.107 0.000 2.117 94 M HA -0.158 4.323 4.480 0.001 0.000 0.262 94 M C 1.925 178.268 176.300 0.071 0.000 1.065 94 M CA 1.741 57.100 55.300 0.099 0.000 1.114 94 M CB -0.638 32.025 32.600 0.104 0.000 1.361 94 M HN 0.361 nan 8.290 nan 0.000 0.408 95 I N 0.618 121.223 120.570 0.058 0.000 2.264 95 I HA -0.294 3.877 4.170 0.001 0.000 0.248 95 I C 2.289 178.423 176.117 0.029 0.000 1.111 95 I CA 1.820 63.143 61.300 0.037 0.000 1.382 95 I CB -0.289 37.727 38.000 0.026 0.000 1.060 95 I HN 0.332 nan 8.210 nan 0.000 0.418 96 E N -0.447 119.776 120.200 0.037 0.000 2.051 96 E HA -0.217 4.134 4.350 0.001 0.000 0.192 96 E C 2.055 178.651 176.600 -0.005 0.000 0.991 96 E CA 1.896 58.309 56.400 0.021 0.000 0.799 96 E CB -0.097 29.629 29.700 0.044 0.000 0.748 96 E HN 0.545 nan 8.360 nan 0.000 0.449 97 T N -0.083 114.476 114.554 0.008 0.000 2.812 97 T HA -0.084 4.266 4.350 0.001 0.000 0.264 97 T C 1.841 176.525 174.700 -0.028 0.000 1.042 97 T CA 1.582 63.666 62.100 -0.027 0.000 1.140 97 T CB -0.289 68.585 68.868 0.011 0.000 0.870 97 T HN 0.198 nan 8.240 nan 0.000 0.445 98 T N 1.630 116.188 114.554 0.007 0.000 2.821 98 T HA -0.037 4.313 4.350 0.001 0.000 0.267 98 T C 1.955 176.658 174.700 0.005 0.000 1.046 98 T CA 0.989 63.096 62.100 0.013 0.000 1.139 98 T CB -0.093 68.792 68.868 0.029 0.000 0.871 98 T HN 0.336 nan 8.240 nan 0.000 0.454 99 K N 1.030 121.430 120.400 0.000 0.000 2.026 99 K HA -0.105 4.216 4.320 0.001 0.000 0.208 99 K C 2.369 178.962 176.600 -0.011 0.000 1.048 99 K CA 1.306 57.591 56.287 -0.004 0.000 0.929 99 K CB -0.028 32.469 32.500 -0.005 0.000 0.713 99 K HN 0.196 nan 8.250 nan 0.000 0.439 100 K N -0.161 120.220 120.400 -0.032 0.000 2.032 100 K HA -0.143 4.177 4.320 0.001 0.000 0.209 100 K C 2.106 178.695 176.600 -0.019 0.000 1.048 100 K CA 1.401 57.659 56.287 -0.049 0.000 0.927 100 K CB -0.182 32.254 32.500 -0.108 0.000 0.712 100 K HN 0.184 nan 8.250 nan 0.000 0.441 101 A N 1.142 123.948 122.820 -0.023 0.000 1.972 101 A HA -0.129 4.192 4.320 0.001 0.000 0.219 101 A C 2.265 179.944 177.584 0.158 0.000 1.169 101 A CA 1.907 53.966 52.037 0.037 0.000 0.635 101 A CB -0.563 18.421 19.000 -0.026 0.000 0.810 101 A HN 0.376 nan 8.150 nan 0.000 0.446 102 A N -0.313 122.551 122.820 0.074 0.000 1.930 102 A HA 0.296 4.616 4.320 0.001 0.000 0.215 102 A C 2.455 180.050 177.584 0.018 0.000 1.176 102 A CA 1.569 53.637 52.037 0.051 0.000 0.632 102 A CB -0.921 18.093 19.000 0.023 0.000 0.819 102 A HN 1.043 nan 8.150 nan 0.000 0.445 103 A N -0.077 122.752 122.820 0.015 0.000 1.948 103 A HA -0.203 4.117 4.320 0.001 0.000 0.220 103 A C 1.899 179.466 177.584 -0.029 0.000 1.177 103 A CA 2.145 54.177 52.037 -0.008 0.000 0.636 103 A CB -0.302 18.694 19.000 -0.007 0.000 0.815 103 A HN 0.493 nan 8.150 nan 0.000 0.449 104 K N -0.959 119.434 120.400 -0.011 0.000 2.387 104 K HA 0.469 4.789 4.320 0.001 0.000 0.203 104 K C 0.351 176.720 176.600 -0.385 0.000 1.030 104 K CA 0.379 56.607 56.287 -0.098 0.000 1.099 104 K CB 0.708 33.212 32.500 0.007 0.000 0.863 104 K HN 0.406 nan 8.250 nan 0.000 0.529 105 A N 1.297 123.908 122.820 -0.348 0.000 2.445 105 A HA 0.087 4.408 4.320 0.001 0.000 0.242 105 A C 0.585 177.886 177.584 -0.473 0.000 1.075 105 A CA -0.004 51.680 52.037 -0.589 0.000 0.777 105 A CB 0.387 19.283 19.000 -0.173 0.000 1.013 105 A HN 0.229 nan 8.150 nan 0.000 0.493 106 K N 0.483 120.510 120.400 -0.622 0.000 2.296 106 K HA 0.179 4.500 4.320 0.001 0.000 0.200 106 K C 0.782 177.227 176.600 -0.258 0.000 1.048 106 K CA 0.985 56.962 56.287 -0.517 0.000 0.966 106 K CB 0.115 32.067 32.500 -0.914 0.000 0.754 106 K HN 0.911 nan 8.250 nan 0.000 0.466 107 G N 0.319 109.031 108.800 -0.146 0.000 2.519 107 G HA2 0.432 4.393 3.960 0.001 0.000 0.292 107 G HA3 0.432 4.393 3.960 0.001 0.000 0.292 107 G C -1.803 173.156 174.900 0.099 0.000 1.507 107 G CA -0.911 44.231 45.100 0.069 0.000 0.806 107 G HN 0.000 nan 8.290 nan 0.000 0.523 108 I N 1.080 121.692 120.570 0.070 0.000 2.439 108 I HA 0.417 4.587 4.170 0.001 0.000 0.285 108 I C -0.471 175.662 176.117 0.027 0.000 1.021 108 I CA -0.625 60.704 61.300 0.048 0.000 1.091 108 I CB 2.014 40.024 38.000 0.018 0.000 1.242 108 I HN 0.247 nan 8.210 nan 0.000 0.439 109 I N 5.317 125.898 120.570 0.018 0.000 2.321 109 I HA 0.283 4.453 4.170 0.001 0.000 0.291 109 I C -0.404 175.688 176.117 -0.043 0.000 0.998 109 I CA -0.418 60.881 61.300 -0.002 0.000 1.227 109 I CB 1.405 39.411 38.000 0.010 0.000 1.368 109 I HN 0.552 nan 8.210 nan 0.000 0.466 110 C N 7.351 126.616 119.300 -0.059 0.000 2.256 110 C HA 0.359 4.820 4.460 0.001 0.000 0.333 110 C C 0.587 175.523 174.990 -0.091 0.000 1.183 110 C CA -0.650 58.306 59.018 -0.103 0.000 1.692 110 C CB -0.653 27.005 27.740 -0.137 0.000 2.274 110 C HN 0.594 nan 8.230 nan 0.000 0.509 111 I N 4.842 125.329 120.570 -0.138 0.000 2.379 111 I HA 0.538 4.708 4.170 0.001 0.000 0.290 111 I C 0.625 176.684 176.117 -0.096 0.000 1.063 111 I CA 1.423 62.630 61.300 -0.154 0.000 1.351 111 I CB -0.105 37.594 38.000 -0.501 0.000 1.410 111 I HN 0.929 nan 8.210 nan 0.000 0.505 112 G N 3.951 112.734 108.800 -0.030 0.000 2.629 112 G HA2 -0.209 3.751 3.960 0.001 0.000 0.686 112 G HA3 -0.209 3.751 3.960 0.001 0.000 0.686 112 G C 0.186 175.099 174.900 0.022 0.000 1.232 112 G CA -0.255 44.865 45.100 0.033 0.000 0.803 112 G HN 0.606 nan 8.290 nan 0.000 0.638 113 T N 0.228 114.864 114.554 0.137 0.000 2.803 113 T HA -0.194 4.157 4.350 0.001 0.000 0.269 113 T C 2.556 177.374 174.700 0.197 0.000 1.052 113 T CA 2.295 64.534 62.100 0.231 0.000 1.136 113 T CB -0.333 68.810 68.868 0.459 0.000 0.864 113 T HN 0.724 nan 8.240 nan 0.000 0.467 114 C N 1.806 121.215 119.300 0.182 0.000 2.436 114 C HA -0.083 4.377 4.460 0.001 0.000 0.277 114 C C 3.276 178.303 174.990 0.062 0.000 1.241 114 C CA 1.225 60.332 59.018 0.149 0.000 1.721 114 C CB -1.238 26.586 27.740 0.139 0.000 2.043 114 C HN 0.753 nan 8.230 nan 0.000 0.472 115 S N 1.746 117.447 115.700 0.003 0.000 2.371 115 S HA -0.023 4.447 4.470 0.001 0.000 0.224 115 S C 2.013 176.543 174.600 -0.116 0.000 1.029 115 S CA 1.261 59.436 58.200 -0.042 0.000 0.978 115 S CB -0.658 62.505 63.200 -0.063 0.000 0.833 115 S HN 0.605 nan 8.310 nan 0.000 0.466 116 A N 0.797 123.467 122.820 -0.251 0.000 1.883 116 A HA 0.034 4.354 4.320 0.001 0.000 0.217 116 A C 1.647 178.905 177.584 -0.544 0.000 1.186 116 A CA 1.527 53.210 52.037 -0.590 0.000 0.624 116 A CB -0.674 17.665 19.000 -1.102 0.000 0.822 116 A HN 0.707 nan 8.150 nan 0.000 0.444 117 Y N -3.329 117.015 120.300 0.072 0.000 2.666 117 Y HA 0.438 4.989 4.550 0.001 0.000 0.260 117 Y C 1.640 177.595 175.900 0.092 0.000 1.089 117 Y CA -0.218 57.930 58.100 0.080 0.000 1.246 117 Y CB 0.382 38.904 38.460 0.103 0.000 1.353 117 Y HN 0.483 nan 8.280 nan 0.000 0.558 118 G N -0.351 108.560 108.800 0.184 0.000 2.424 118 G HA2 0.014 3.974 3.960 0.001 0.000 0.207 118 G HA3 0.014 3.974 3.960 0.001 0.000 0.207 118 G C 1.043 176.042 174.900 0.165 0.000 1.061 118 G CA 0.139 45.328 45.100 0.149 0.000 0.657 118 G HN 1.102 nan 8.290 nan 0.000 0.508 119 G N -0.987 107.974 108.800 0.269 0.000 2.601 119 G HA2 -0.025 3.936 3.960 0.001 0.000 0.261 119 G HA3 -0.025 3.936 3.960 0.001 0.000 0.261 119 G C 1.355 176.324 174.900 0.114 0.000 1.289 119 G CA 2.003 47.311 45.100 0.347 0.000 0.920 119 G HN 1.723 nan 8.290 nan 0.000 0.571 120 V N 1.622 121.489 119.914 -0.078 0.000 2.332 120 V HA -0.202 3.918 4.120 0.001 0.000 0.248 120 V C 3.018 178.855 176.094 -0.428 0.000 1.055 120 V CA 3.351 65.203 62.300 -0.746 0.000 1.038 120 V CB -0.543 30.832 31.823 -0.746 0.000 0.651 120 V HN 0.887 nan 8.190 nan 0.000 0.450 121 Q N 0.197 119.888 119.800 -0.182 0.000 2.437 121 Q HA -0.241 4.100 4.340 0.001 0.000 0.210 121 Q C 1.975 177.937 176.000 -0.063 0.000 0.972 121 Q CA 1.807 57.551 55.803 -0.098 0.000 0.903 121 Q CB -0.505 28.221 28.738 -0.020 0.000 0.967 121 Q HN 0.695 nan 8.270 nan 0.000 0.486 122 K N 0.739 121.108 120.400 -0.051 0.000 2.379 122 K HA 0.219 4.539 4.320 0.001 0.000 0.194 122 K C 0.316 176.903 176.600 -0.022 0.000 1.031 122 K CA 0.414 56.696 56.287 -0.009 0.000 1.037 122 K CB 0.217 32.744 32.500 0.045 0.000 0.824 122 K HN 0.188 nan 8.250 nan 0.000 0.516 123 A N 2.384 125.155 122.820 -0.081 0.000 2.561 123 A HA 0.011 4.331 4.320 0.001 0.000 0.234 123 A C -0.543 177.013 177.584 -0.046 0.000 1.055 123 A CA 0.128 52.126 52.037 -0.065 0.000 0.756 123 A CB 0.031 18.935 19.000 -0.160 0.000 0.986 123 A HN 0.338 nan 8.150 nan 0.000 0.505 124 K N 2.330 122.718 120.400 -0.020 0.000 2.550 124 K HA 0.070 4.391 4.320 0.001 0.000 0.280 124 K C -1.687 174.900 176.600 -0.022 0.000 0.987 124 K CA -0.190 56.088 56.287 -0.016 0.000 1.048 124 K CB 0.224 32.718 32.500 -0.009 0.000 0.879 124 K HN 0.562 nan 8.250 nan 0.000 0.491 125 P HA 0.028 nan 4.420 nan 0.000 0.249 125 P C -0.816 176.480 177.300 -0.006 0.000 1.583 125 P CA -0.202 62.895 63.100 -0.006 0.000 0.988 125 P CB 0.011 31.711 31.700 0.001 0.000 1.530 126 N N 1.905 120.598 118.700 -0.012 0.000 2.669 126 N HA -0.133 4.607 4.740 0.001 0.000 0.266 126 N C -1.235 174.272 175.510 -0.004 0.000 1.024 126 N CA 0.476 53.519 53.050 -0.012 0.000 0.766 126 N CB -0.644 37.834 38.487 -0.016 0.000 0.898 126 N HN 0.205 nan 8.380 nan 0.000 0.548 127 P HA -0.116 nan 4.420 nan 0.000 0.220 127 P C 0.964 178.281 177.300 0.029 0.000 1.148 127 P CA 1.536 64.687 63.100 0.085 0.000 0.803 127 P CB -0.148 31.662 31.700 0.182 0.000 0.782 128 S N -1.988 113.734 115.700 0.037 0.000 2.575 128 S HA 0.068 4.538 4.470 0.001 0.000 0.215 128 S C 0.790 175.271 174.600 -0.198 0.000 0.966 128 S CA -0.294 57.854 58.200 -0.088 0.000 0.911 128 S CB -0.784 62.527 63.200 0.186 0.000 0.780 128 S HN 0.114 nan 8.310 nan 0.000 0.514 129 Q N 0.374 120.092 119.800 -0.136 0.000 2.463 129 Q HA -0.159 4.182 4.340 0.001 0.000 0.299 129 Q C 0.083 176.043 176.000 -0.066 0.000 1.353 129 Q CA 0.354 56.090 55.803 -0.112 0.000 0.828 129 Q CB -2.223 26.418 28.738 -0.162 0.000 1.157 129 Q HN 0.822 nan 8.270 nan 0.000 0.436 130 A N 1.107 123.910 122.820 -0.029 0.000 2.425 130 A HA 0.547 4.868 4.320 0.001 0.000 0.249 130 A C 0.196 177.788 177.584 0.014 0.000 1.084 130 A CA 0.309 52.348 52.037 0.002 0.000 0.781 130 A CB 0.663 19.674 19.000 0.019 0.000 1.019 130 A HN 0.285 nan 8.150 nan 0.000 0.490 131 K N 0.887 121.302 120.400 0.025 0.000 2.477 131 K HA 0.535 4.856 4.320 0.001 0.000 0.255 131 K C 0.297 176.924 176.600 0.046 0.000 0.952 131 K CA -0.487 55.821 56.287 0.035 0.000 0.826 131 K CB 2.254 34.766 32.500 0.019 0.000 1.331 131 K HN 0.861 nan 8.250 nan 0.000 0.437 132 G N 0.151 108.987 108.800 0.060 0.000 2.634 132 G HA2 0.163 4.124 3.960 0.001 0.000 0.255 132 G HA3 0.163 4.124 3.960 0.001 0.000 0.255 132 G C 0.977 175.891 174.900 0.022 0.000 1.205 132 G CA -0.589 44.538 45.100 0.045 0.000 0.884 132 G HN 0.306 nan 8.290 nan 0.000 0.549 133 V N 0.868 120.781 119.914 -0.002 0.000 2.307 133 V HA -0.203 3.918 4.120 0.001 0.000 0.245 133 V C 3.256 179.351 176.094 0.002 0.000 1.045 133 V CA 2.646 64.945 62.300 -0.003 0.000 1.024 133 V CB -0.651 31.161 31.823 -0.018 0.000 0.651 133 V HN 0.896 nan 8.190 nan 0.000 0.449 134 S N -0.341 115.359 115.700 -0.000 0.000 2.356 134 S HA -0.286 4.184 4.470 0.001 0.000 0.223 134 S C 2.015 176.626 174.600 0.019 0.000 1.032 134 S CA 1.793 59.998 58.200 0.008 0.000 1.005 134 S CB -0.574 62.633 63.200 0.012 0.000 0.867 134 S HN 0.634 nan 8.310 nan 0.000 0.449 135 E N 1.537 121.756 120.200 0.031 0.000 2.070 135 E HA -0.181 4.169 4.350 0.001 0.000 0.197 135 E C 2.222 178.834 176.600 0.019 0.000 1.004 135 E CA 1.520 57.939 56.400 0.032 0.000 0.805 135 E CB -0.477 29.251 29.700 0.047 0.000 0.744 135 E HN 0.700 nan 8.360 nan 0.000 0.451 136 A N 0.469 123.299 122.820 0.016 0.000 1.898 136 A HA -0.003 4.318 4.320 0.001 0.000 0.214 136 A C 2.189 179.777 177.584 0.006 0.000 1.183 136 A CA 0.627 52.669 52.037 0.009 0.000 0.622 136 A CB -0.259 18.747 19.000 0.010 0.000 0.824 136 A HN 0.244 nan 8.150 nan 0.000 0.444 137 L N -1.276 119.951 121.223 0.007 0.000 2.529 137 L HA 0.225 4.565 4.340 0.001 0.000 0.223 137 L C 1.450 178.322 176.870 0.002 0.000 1.113 137 L CA 0.523 55.365 54.840 0.004 0.000 0.861 137 L CB -0.200 41.861 42.059 0.004 0.000 1.012 137 L HN 0.567 nan 8.230 nan 0.000 0.461 138 G N 1.330 110.133 108.800 0.004 0.000 2.225 138 G HA2 -0.222 3.738 3.960 0.001 0.000 0.264 138 G HA3 -0.222 3.738 3.960 0.001 0.000 0.264 138 G C -0.372 174.529 174.900 0.002 0.000 1.060 138 G CA 0.381 45.483 45.100 0.004 0.000 0.833 138 G HN 0.182 nan 8.290 nan 0.000 0.498 139 V N -0.696 119.219 119.914 0.002 0.000 2.888 139 V HA 0.688 4.809 4.120 0.001 0.000 0.309 139 V C 0.211 176.304 176.094 -0.002 0.000 1.114 139 V CA -1.256 61.043 62.300 -0.002 0.000 0.940 139 V CB 1.869 33.689 31.823 -0.004 0.000 1.021 139 V HN 0.314 nan 8.190 nan 0.000 0.426 140 K N 3.056 123.454 120.400 -0.004 0.000 2.368 140 K HA 0.473 4.794 4.320 0.001 0.000 0.282 140 K C -0.288 176.308 176.600 -0.007 0.000 1.035 140 K CA 0.131 56.415 56.287 -0.004 0.000 0.973 140 K CB 0.879 33.377 32.500 -0.004 0.000 0.957 140 K HN 0.953 nan 8.250 nan 0.000 0.474 141 T N 0.669 115.216 114.554 -0.012 0.000 2.906 141 T HA 0.474 4.825 4.350 0.001 0.000 0.295 141 T C 0.076 174.761 174.700 -0.025 0.000 1.061 141 T CA -0.897 61.190 62.100 -0.021 0.000 1.000 141 T CB 0.978 69.822 68.868 -0.041 0.000 1.103 141 T HN 0.385 nan 8.240 nan 0.000 0.486 142 I N 3.217 123.775 120.570 -0.020 0.000 2.337 142 I HA 0.259 4.429 4.170 0.001 0.000 0.291 142 I C -0.046 176.044 176.117 -0.044 0.000 1.046 142 I CA -0.730 60.558 61.300 -0.021 0.000 1.324 142 I CB 0.430 38.428 38.000 -0.004 0.000 1.409 142 I HN 0.532 nan 8.210 nan 0.000 0.494 143 N N 8.020 126.675 118.700 -0.075 0.000 2.426 143 N HA 0.382 5.123 4.740 0.001 0.000 0.275 143 N C -0.509 174.923 175.510 -0.130 0.000 1.019 143 N CA -0.377 52.582 53.050 -0.151 0.000 0.941 143 N CB 2.166 40.498 38.487 -0.258 0.000 1.123 143 N HN 0.383 nan 8.380 nan 0.000 0.486 144 I N 3.523 124.050 120.570 -0.071 0.000 2.778 144 I HA 0.272 4.443 4.170 0.001 0.000 0.285 144 I C -2.288 173.851 176.117 0.037 0.000 1.236 144 I CA -1.888 59.448 61.300 0.061 0.000 1.089 144 I CB 0.254 38.388 38.000 0.222 0.000 1.601 144 I HN 0.129 nan 8.210 nan 0.000 0.573 145 P HA 0.624 nan 4.420 nan 0.000 0.284 145 P C 0.106 177.515 177.300 0.182 0.000 1.292 145 P CA -0.016 63.102 63.100 0.029 0.000 0.800 145 P CB 1.922 33.671 31.700 0.081 0.000 1.188 146 G N -2.093 106.805 108.800 0.163 0.000 2.459 146 G HA2 0.042 4.003 3.960 0.001 0.000 0.685 146 G HA3 0.042 4.003 3.960 0.001 0.000 0.685 146 G C -1.486 173.486 174.900 0.120 0.000 1.303 146 G CA -0.444 44.737 45.100 0.135 0.000 0.907 146 G HN 0.713 nan 8.290 nan 0.000 0.632 147 C N 3.648 122.988 119.300 0.068 0.000 3.328 147 C HA 0.682 5.142 4.460 0.001 0.000 0.230 147 C C -1.415 173.615 174.990 0.068 0.000 1.232 147 C CA -0.850 58.248 59.018 0.133 0.000 1.431 147 C CB -0.806 27.079 27.740 0.241 0.000 1.818 147 C HN 0.831 nan 8.230 nan 0.000 0.484 148 P HA 0.514 nan 4.420 nan 0.000 0.280 148 P C -2.866 174.522 177.300 0.148 0.000 1.272 148 P CA -1.342 61.818 63.100 0.101 0.000 0.819 148 P CB 0.600 32.352 31.700 0.087 0.000 1.122 149 P HA 0.023 nan 4.420 nan 0.000 0.272 149 P C 0.025 177.474 177.300 0.248 0.000 1.223 149 P CA -0.218 63.019 63.100 0.227 0.000 0.784 149 P CB 0.406 32.230 31.700 0.207 0.000 0.923 150 N N 2.765 121.596 118.700 0.219 0.000 2.412 150 N HA -0.018 4.723 4.740 0.001 0.000 0.258 150 N C -1.149 174.368 175.510 0.012 0.000 1.236 150 N CA -1.181 51.909 53.050 0.066 0.000 0.882 150 N CB 0.346 38.632 38.487 -0.334 0.000 1.066 150 N HN 0.253 nan 8.380 nan 0.000 0.465 151 P HA -0.162 nan 4.420 nan 0.000 0.217 151 P C 1.585 178.865 177.300 -0.034 0.000 1.148 151 P CA 1.231 64.376 63.100 0.074 0.000 0.828 151 P CB 0.268 32.009 31.700 0.068 0.000 0.783 152 I N -0.040 120.436 120.570 -0.157 0.000 2.208 152 I HA -0.275 3.896 4.170 0.001 0.000 0.245 152 I C 2.101 177.893 176.117 -0.541 0.000 1.097 152 I CA 1.555 62.694 61.300 -0.268 0.000 1.363 152 I CB -0.747 37.091 38.000 -0.271 0.000 1.051 152 I HN -0.052 nan 8.210 nan 0.000 0.413 153 N N 0.382 118.697 118.700 -0.643 0.000 2.216 153 N HA -0.163 4.578 4.740 0.001 0.000 0.183 153 N C 1.660 176.861 175.510 -0.516 0.000 1.017 153 N CA 1.156 53.548 53.050 -1.097 0.000 0.861 153 N CB -0.460 37.673 38.487 -0.589 0.000 0.986 153 N HN 0.313 nan 8.380 nan 0.000 0.428 154 F N 1.683 121.464 119.950 -0.282 0.000 2.094 154 F HA -0.022 4.505 4.527 0.001 0.000 0.291 154 F C 2.048 177.788 175.800 -0.099 0.000 1.109 154 F CA 0.817 58.742 58.000 -0.124 0.000 1.221 154 F CB -0.546 38.427 39.000 -0.046 0.000 1.014 154 F HN -0.231 nan 8.300 nan 0.000 0.473 155 V N 0.931 120.709 119.914 -0.227 0.000 2.392 155 V HA -0.232 3.889 4.120 0.001 0.000 0.249 155 V C 2.759 178.731 176.094 -0.203 0.000 1.059 155 V CA 1.858 64.003 62.300 -0.259 0.000 1.051 155 V CB -1.823 29.964 31.823 -0.059 0.000 0.658 155 V HN 0.589 nan 8.190 nan 0.000 0.455 156 G N -0.238 108.462 108.800 -0.167 0.000 2.446 156 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 156 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 156 G C 1.784 176.794 174.900 0.183 0.000 1.168 156 G CA 1.145 46.288 45.100 0.073 0.000 0.771 156 G HN 0.612 nan 8.290 nan 0.000 0.551 157 A N 0.117 122.993 122.820 0.092 0.000 1.858 157 A HA 0.039 4.359 4.320 0.001 0.000 0.216 157 A C 2.640 180.180 177.584 -0.073 0.000 1.190 157 A CA 2.044 54.133 52.037 0.086 0.000 0.617 157 A CB -0.815 18.205 19.000 0.033 0.000 0.827 157 A HN 0.285 nan 8.150 nan 0.000 0.443 158 V N -0.332 119.408 119.914 -0.290 0.000 2.255 158 V HA -0.256 3.865 4.120 0.001 0.000 0.247 158 V C 2.581 178.550 176.094 -0.209 0.000 1.051 158 V CA 2.102 64.197 62.300 -0.341 0.000 1.018 158 V CB -0.932 30.578 31.823 -0.520 0.000 0.641 158 V HN 0.368 nan 8.190 nan 0.000 0.445 159 V N -0.336 119.497 119.914 -0.135 0.000 2.343 159 V HA -0.298 3.822 4.120 0.001 0.000 0.247 159 V C 2.474 178.538 176.094 -0.049 0.000 1.051 159 V CA 2.362 64.612 62.300 -0.082 0.000 1.036 159 V CB -0.952 30.843 31.823 -0.046 0.000 0.654 159 V HN 0.663 nan 8.190 nan 0.000 0.451 160 H N 0.223 119.252 119.070 -0.069 0.000 2.290 160 H HA -0.153 4.404 4.556 0.001 0.000 0.298 160 H C 2.301 177.583 175.328 -0.077 0.000 1.087 160 H CA 2.379 58.396 56.048 -0.051 0.000 1.291 160 H CB -0.140 29.612 29.762 -0.018 0.000 1.369 160 H HN 0.263 nan 8.280 nan 0.000 0.492 161 V N 1.392 121.359 119.914 0.087 0.000 2.287 161 V HA -0.266 3.854 4.120 0.001 0.000 0.248 161 V C 3.061 179.084 176.094 -0.118 0.000 1.053 161 V CA 1.737 64.031 62.300 -0.010 0.000 1.027 161 V CB -0.653 31.090 31.823 -0.134 0.000 0.646 161 V HN 0.310 nan 8.190 nan 0.000 0.447 162 L N 0.244 121.337 121.223 -0.217 0.000 2.141 162 L HA -0.119 4.222 4.340 0.001 0.000 0.209 162 L C 2.557 179.379 176.870 -0.080 0.000 1.094 162 L CA 1.950 56.680 54.840 -0.185 0.000 0.763 162 L CB -0.847 41.094 42.059 -0.196 0.000 0.908 162 L HN 0.623 nan 8.230 nan 0.000 0.437 163 T N -4.267 110.227 114.554 -0.099 0.000 3.045 163 T HA 0.035 4.386 4.350 0.001 0.000 0.239 163 T C 1.874 176.501 174.700 -0.122 0.000 1.008 163 T CA 0.004 62.046 62.100 -0.097 0.000 1.143 163 T CB 0.132 68.935 68.868 -0.108 0.000 0.894 163 T HN 0.073 nan 8.240 nan 0.000 0.451 164 K N 0.825 121.094 120.400 -0.218 0.000 2.214 164 K HA 0.517 4.837 4.320 0.001 0.000 0.201 164 K C 1.094 177.632 176.600 -0.103 0.000 1.049 164 K CA 0.589 56.716 56.287 -0.267 0.000 0.978 164 K CB 0.399 32.485 32.500 -0.691 0.000 0.842 164 K HN 0.595 nan 8.250 nan 0.000 0.474 165 G N 0.591 109.389 108.800 -0.003 0.000 2.346 165 G HA2 -0.016 3.945 3.960 0.001 0.000 0.294 165 G HA3 -0.016 3.945 3.960 0.001 0.000 0.294 165 G C -1.511 173.520 174.900 0.218 0.000 1.294 165 G CA -1.116 44.044 45.100 0.101 0.000 0.962 165 G HN 0.020 nan 8.290 nan 0.000 0.508 166 I N 3.073 123.720 120.570 0.129 0.000 2.452 166 I HA 0.315 4.485 4.170 0.001 0.000 0.287 166 I C -1.474 174.648 176.117 0.007 0.000 1.079 166 I CA -1.309 60.032 61.300 0.067 0.000 1.387 166 I CB 1.127 39.149 38.000 0.037 0.000 1.404 166 I HN 0.262 nan 8.210 nan 0.000 0.522 167 P HA 0.100 nan 4.420 nan 0.000 0.272 167 P C -0.930 176.267 177.300 -0.172 0.000 1.223 167 P CA -0.467 62.402 63.100 -0.385 0.000 0.784 167 P CB 0.407 31.678 31.700 -0.716 0.000 0.923 168 D N 1.161 121.481 120.400 -0.133 0.000 2.520 168 D HA 0.040 4.680 4.640 0.001 0.000 0.243 168 D C 0.210 176.460 176.300 -0.083 0.000 1.160 168 D CA 0.818 54.767 54.000 -0.085 0.000 0.877 168 D CB -0.015 40.740 40.800 -0.073 0.000 1.150 168 D HN 0.205 nan 8.370 nan 0.000 0.494 169 L N 2.120 123.309 121.223 -0.056 0.000 2.330 169 L HA 0.338 4.678 4.340 0.001 0.000 0.271 169 L C 0.723 177.567 176.870 -0.043 0.000 1.013 169 L CA -1.224 53.591 54.840 -0.043 0.000 0.816 169 L CB 1.439 43.478 42.059 -0.032 0.000 1.287 169 L HN 0.334 nan 8.230 nan 0.000 0.435 170 D N -0.456 119.916 120.400 -0.047 0.000 2.478 170 D HA -0.003 4.638 4.640 0.001 0.000 0.274 170 D C 0.900 177.168 176.300 -0.054 0.000 1.234 170 D CA -0.429 53.529 54.000 -0.069 0.000 1.069 170 D CB 0.342 41.069 40.800 -0.122 0.000 1.113 170 D HN 0.706 nan 8.370 nan 0.000 0.571 171 E N -0.290 119.871 120.200 -0.066 0.000 2.171 171 E HA -0.302 4.049 4.350 0.001 0.000 0.197 171 E C 0.579 177.167 176.600 -0.020 0.000 0.997 171 E CA 1.395 57.769 56.400 -0.044 0.000 0.810 171 E CB -0.698 28.970 29.700 -0.054 0.000 0.738 171 E HN 0.496 nan 8.360 nan 0.000 0.467 172 N N 0.013 118.700 118.700 -0.022 0.000 2.276 172 N HA 0.177 4.918 4.740 0.001 0.000 0.212 172 N C 0.383 175.966 175.510 0.120 0.000 1.127 172 N CA 0.336 53.422 53.050 0.060 0.000 0.834 172 N CB 1.146 39.638 38.487 0.008 0.000 1.014 172 N HN 0.381 nan 8.380 nan 0.000 0.491 173 G N 1.091 109.911 108.800 0.032 0.000 2.148 173 G HA2 -0.336 3.625 3.960 0.001 0.000 0.254 173 G HA3 -0.336 3.625 3.960 0.001 0.000 0.254 173 G C -0.063 174.821 174.900 -0.027 0.000 0.981 173 G CA -0.190 44.914 45.100 0.006 0.000 0.670 173 G HN 0.317 nan 8.290 nan 0.000 0.528 174 R N 0.545 121.016 120.500 -0.049 0.000 2.297 174 R HA 0.452 4.792 4.340 0.001 0.000 0.308 174 R C -2.649 173.672 176.300 0.035 0.000 1.029 174 R CA -1.992 54.044 56.100 -0.106 0.000 0.929 174 R CB 0.959 31.064 30.300 -0.326 0.000 1.046 174 R HN 0.055 nan 8.270 nan 0.000 0.461 175 P HA 0.005 nan 4.420 nan 0.000 0.266 175 P C -0.281 177.082 177.300 0.105 0.000 1.215 175 P CA 0.124 63.278 63.100 0.090 0.000 0.763 175 P CB 0.562 32.333 31.700 0.118 0.000 0.806 176 K N 2.350 122.733 120.400 -0.028 0.000 2.281 176 K HA -0.119 4.202 4.320 0.001 0.000 0.203 176 K C 1.684 178.196 176.600 -0.146 0.000 1.046 176 K CA 1.025 57.286 56.287 -0.044 0.000 0.938 176 K CB -0.428 32.032 32.500 -0.067 0.000 0.737 176 K HN 0.407 nan 8.250 nan 0.000 0.458 177 L N -0.519 120.491 121.223 -0.354 0.000 2.129 177 L HA -0.212 4.129 4.340 0.001 0.000 0.212 177 L C 1.427 177.893 176.870 -0.674 0.000 1.087 177 L CA 1.432 55.882 54.840 -0.650 0.000 0.757 177 L CB -0.145 41.233 42.059 -1.135 0.000 0.896 177 L HN 0.177 nan 8.230 nan 0.000 0.434 178 F N -4.138 115.747 119.950 -0.107 0.000 2.778 178 F HA 0.123 4.650 4.527 0.001 0.000 0.314 178 F C 1.005 176.535 175.800 -0.450 0.000 1.073 178 F CA -0.368 57.438 58.000 -0.324 0.000 1.218 178 F CB 0.008 38.716 39.000 -0.485 0.000 1.037 178 F HN -0.148 nan 8.300 nan 0.000 0.594 179 Y N -0.504 119.885 120.300 0.147 0.000 2.660 179 Y HA 0.415 4.966 4.550 0.001 0.000 0.254 179 Y C 1.989 177.973 175.900 0.140 0.000 1.176 179 Y CA -0.366 57.826 58.100 0.153 0.000 1.195 179 Y CB 0.096 38.640 38.460 0.140 0.000 1.190 179 Y HN 0.032 nan 8.280 nan 0.000 0.535 180 G N -0.062 108.842 108.800 0.172 0.000 2.534 180 G HA2 -0.026 3.935 3.960 0.001 0.000 0.217 180 G HA3 -0.026 3.935 3.960 0.001 0.000 0.217 180 G C 0.339 175.388 174.900 0.248 0.000 1.128 180 G CA 0.306 45.483 45.100 0.127 0.000 0.784 180 G HN 0.300 nan 8.290 nan 0.000 0.542 181 E N -0.650 119.708 120.200 0.263 0.000 2.266 181 E HA 0.477 4.828 4.350 0.001 0.000 0.268 181 E C -0.751 175.871 176.600 0.037 0.000 0.879 181 E CA -0.785 55.712 56.400 0.162 0.000 0.762 181 E CB 2.377 32.092 29.700 0.025 0.000 1.199 181 E HN -0.024 nan 8.360 nan 0.000 0.422 182 L N 2.253 123.347 121.223 -0.215 0.000 2.461 182 L HA 0.011 4.351 4.340 0.001 0.000 0.272 182 L C 1.477 178.246 176.870 -0.170 0.000 1.197 182 L CA -0.139 54.463 54.840 -0.396 0.000 0.836 182 L CB 0.496 42.316 42.059 -0.398 0.000 1.105 182 L HN 0.543 nan 8.230 nan 0.000 0.477 183 V N 1.212 121.054 119.914 -0.119 0.000 2.287 183 V HA -0.325 3.795 4.120 0.001 0.000 0.248 183 V C 2.237 178.315 176.094 -0.026 0.000 1.053 183 V CA 2.252 64.516 62.300 -0.061 0.000 1.027 183 V CB -0.835 31.024 31.823 0.060 0.000 0.646 183 V HN 0.952 nan 8.190 nan 0.000 0.447 184 H N 0.733 119.739 119.070 -0.106 0.000 2.319 184 H HA -0.210 4.347 4.556 0.001 0.000 0.297 184 H C 1.973 177.212 175.328 -0.148 0.000 1.097 184 H CA 2.232 58.197 56.048 -0.138 0.000 1.285 184 H CB -0.291 29.329 29.762 -0.237 0.000 1.368 184 H HN 0.402 nan 8.280 nan 0.000 0.495 185 D N -0.350 119.939 120.400 -0.186 0.000 2.265 185 D HA -0.112 4.528 4.640 0.001 0.000 0.208 185 D C 0.830 177.014 176.300 -0.194 0.000 0.977 185 D CA 0.838 54.712 54.000 -0.210 0.000 0.871 185 D CB -0.142 40.591 40.800 -0.111 0.000 0.925 185 D HN 0.486 nan 8.370 nan 0.000 0.485 186 N N -0.376 118.214 118.700 -0.183 0.000 2.214 186 N HA 0.005 4.745 4.740 0.001 0.000 0.214 186 N C -0.344 175.071 175.510 -0.159 0.000 1.132 186 N CA -0.155 52.789 53.050 -0.177 0.000 0.856 186 N CB 0.375 38.739 38.487 -0.205 0.000 1.020 186 N HN 0.059 nan 8.380 nan 0.000 0.509 187 C N 2.701 121.933 119.300 -0.114 0.000 2.627 187 C HA 0.209 4.670 4.460 0.001 0.000 0.404 187 C C -0.889 174.141 174.990 0.066 0.000 1.340 187 C CA -1.242 57.817 59.018 0.068 0.000 1.758 187 C CB 0.330 28.156 27.740 0.143 0.000 2.501 187 C HN 0.263 nan 8.230 nan 0.000 0.588 188 P HA -0.023 nan 4.420 nan 0.000 0.231 188 P C 0.948 178.311 177.300 0.105 0.000 1.158 188 P CA 1.088 64.253 63.100 0.108 0.000 0.763 188 P CB -0.109 31.685 31.700 0.158 0.000 0.805 189 R N -1.319 119.273 120.500 0.154 0.000 2.317 189 R HA 0.156 4.497 4.340 0.001 0.000 0.208 189 R C 1.705 178.074 176.300 0.115 0.000 0.914 189 R CA -0.217 55.996 56.100 0.188 0.000 1.060 189 R CB -0.589 29.865 30.300 0.256 0.000 1.015 189 R HN 0.163 nan 8.270 nan 0.000 0.498 190 L N 2.427 123.655 121.223 0.007 0.000 2.043 190 L HA -0.120 4.221 4.340 0.001 0.000 0.212 190 L C -1.013 175.853 176.870 -0.006 0.000 1.075 190 L CA 2.095 56.898 54.840 -0.060 0.000 0.752 190 L CB -0.764 41.169 42.059 -0.211 0.000 0.891 190 L HN 0.006 nan 8.230 nan 0.000 0.432 191 P HA -0.147 nan 4.420 nan 0.000 0.218 191 P C 1.252 178.421 177.300 -0.219 0.000 1.148 191 P CA 1.494 64.492 63.100 -0.170 0.000 0.822 191 P CB -0.214 31.334 31.700 -0.253 0.000 0.784 192 H N -2.063 116.932 119.070 -0.125 0.000 2.326 192 H HA -0.088 4.469 4.556 0.001 0.000 0.301 192 H C 1.949 177.089 175.328 -0.313 0.000 1.081 192 H CA 1.081 56.950 56.048 -0.298 0.000 1.334 192 H CB -1.194 28.363 29.762 -0.342 0.000 1.385 192 H HN 0.116 nan 8.280 nan 0.000 0.504 193 F N 2.227 122.099 119.950 -0.130 0.000 2.063 193 F HA -0.246 4.282 4.527 0.002 0.000 0.298 193 F C 2.324 178.030 175.800 -0.157 0.000 1.109 193 F CA 1.802 59.735 58.000 -0.110 0.000 1.212 193 F CB -0.110 38.961 39.000 0.118 0.000 0.973 193 F HN 0.153 nan 8.300 nan 0.000 0.480 194 E N -0.412 119.818 120.200 0.049 0.000 2.204 194 E HA -0.140 4.211 4.350 0.001 0.000 0.195 194 E C 1.984 178.488 176.600 -0.161 0.000 0.990 194 E CA 0.825 57.202 56.400 -0.039 0.000 0.821 194 E CB -0.338 29.368 29.700 0.011 0.000 0.750 194 E HN 0.476 nan 8.360 nan 0.000 0.477 195 A N 0.443 123.131 122.820 -0.220 0.000 2.251 195 A HA 0.116 4.436 4.320 0.001 0.000 0.209 195 A C 0.873 178.261 177.584 -0.327 0.000 1.187 195 A CA 0.072 51.968 52.037 -0.235 0.000 0.823 195 A CB 0.169 19.038 19.000 -0.218 0.000 0.846 195 A HN 0.040 nan 8.150 nan 0.000 0.486 196 S N -0.219 115.169 115.700 -0.520 0.000 3.698 196 S HA -0.139 4.331 4.470 0.001 0.000 0.338 196 S C -0.331 173.797 174.600 -0.786 0.000 1.089 196 S CA 1.066 58.844 58.200 -0.703 0.000 0.991 196 S CB -1.486 61.582 63.200 -0.220 0.000 0.909 196 S HN 0.812 nan 8.310 nan 0.000 0.485 197 E N 0.459 120.105 120.200 -0.924 0.000 2.070 197 E HA 0.452 4.802 4.350 0.001 0.000 0.261 197 E C -0.611 175.582 176.600 -0.680 0.000 0.926 197 E CA -0.185 55.740 56.400 -0.793 0.000 0.760 197 E CB 0.503 29.487 29.700 -1.193 0.000 1.133 197 E HN 0.271 nan 8.360 nan 0.000 0.420 198 F N 1.062 121.076 119.950 0.106 0.000 2.508 198 F HA 0.485 5.012 4.527 0.000 0.000 0.325 198 F C 0.484 176.424 175.800 0.233 0.000 1.090 198 F CA -1.311 56.790 58.000 0.168 0.000 0.945 198 F CB 1.416 40.483 39.000 0.112 0.000 1.156 198 F HN 0.300 nan 8.300 nan 0.000 0.463 199 A N 4.191 127.220 122.820 0.349 0.000 2.409 199 A HA 0.435 4.755 4.320 0.001 0.000 0.267 199 A C -1.785 175.819 177.584 0.033 0.000 1.127 199 A CA -1.017 51.087 52.037 0.112 0.000 0.795 199 A CB -0.039 18.949 19.000 -0.020 0.000 1.061 199 A HN 0.555 nan 8.150 nan 0.000 0.502 200 P HA 0.033 nan 4.420 nan 0.000 0.235 200 P C 0.180 177.396 177.300 -0.140 0.000 1.177 200 P CA 1.046 64.117 63.100 -0.050 0.000 0.785 200 P CB 0.222 31.913 31.700 -0.014 0.000 0.885 201 S N -2.509 113.073 115.700 -0.196 0.000 2.615 201 S HA 0.382 4.852 4.470 0.001 0.000 0.269 201 S C 0.124 174.540 174.600 -0.307 0.000 1.161 201 S CA -0.630 57.414 58.200 -0.260 0.000 0.817 201 S CB -0.117 63.022 63.200 -0.102 0.000 1.131 201 S HN -0.223 nan 8.310 nan 0.000 0.467 202 F N 1.903 121.832 119.950 -0.035 0.000 2.407 202 F HA 0.067 4.595 4.527 0.001 0.000 0.299 202 F C 2.215 177.995 175.800 -0.035 0.000 1.097 202 F CA 1.246 59.226 58.000 -0.034 0.000 1.422 202 F CB -0.078 38.894 39.000 -0.047 0.000 1.067 202 F HN 0.795 nan 8.300 nan 0.000 0.539 203 D N -0.608 119.842 120.400 0.083 0.000 2.350 203 D HA -0.007 4.634 4.640 0.001 0.000 0.213 203 D C 0.792 177.085 176.300 -0.012 0.000 1.031 203 D CA 0.375 54.397 54.000 0.036 0.000 0.861 203 D CB -0.578 40.238 40.800 0.027 0.000 0.926 203 D HN 0.243 nan 8.370 nan 0.000 0.520 204 S N 0.486 116.160 115.700 -0.042 0.000 2.576 204 S HA -0.004 4.467 4.470 0.001 0.000 0.272 204 S C 1.138 175.674 174.600 -0.107 0.000 1.352 204 S CA -0.447 57.708 58.200 -0.076 0.000 1.021 204 S CB 1.740 64.882 63.200 -0.096 0.000 0.887 204 S HN -0.083 nan 8.310 nan 0.000 0.542 205 E N 1.614 121.735 120.200 -0.131 0.000 2.153 205 E HA -0.151 4.200 4.350 0.001 0.000 0.194 205 E C 1.824 178.225 176.600 -0.331 0.000 0.988 205 E CA 1.456 57.748 56.400 -0.180 0.000 0.811 205 E CB -0.421 29.185 29.700 -0.157 0.000 0.746 205 E HN 0.823 nan 8.360 nan 0.000 0.466 206 E N 0.926 120.875 120.200 -0.418 0.000 2.077 206 E HA -0.136 4.215 4.350 0.001 0.000 0.193 206 E C 1.978 178.298 176.600 -0.467 0.000 0.989 206 E CA 1.366 57.304 56.400 -0.770 0.000 0.800 206 E CB -0.306 29.134 29.700 -0.433 0.000 0.746 206 E HN 0.276 nan 8.360 nan 0.000 0.452 207 A N 1.109 123.804 122.820 -0.208 0.000 1.902 207 A HA -0.250 4.071 4.320 0.001 0.000 0.217 207 A C 1.909 179.450 177.584 -0.071 0.000 1.181 207 A CA 1.698 53.686 52.037 -0.082 0.000 0.623 207 A CB -0.370 18.611 19.000 -0.031 0.000 0.818 207 A HN 0.088 nan 8.150 nan 0.000 0.443 208 K N -0.257 120.078 120.400 -0.108 0.000 2.147 208 K HA -0.097 4.223 4.320 0.001 0.000 0.205 208 K C 1.375 177.924 176.600 -0.086 0.000 1.049 208 K CA 1.414 57.656 56.287 -0.075 0.000 0.936 208 K CB -0.104 32.349 32.500 -0.079 0.000 0.722 208 K HN 0.399 nan 8.250 nan 0.000 0.446 209 K N -0.276 120.011 120.400 -0.188 0.000 2.417 209 K HA 0.061 4.382 4.320 0.001 0.000 0.196 209 K C 0.469 177.069 176.600 0.000 0.000 1.023 209 K CA 0.439 56.640 56.287 -0.143 0.000 1.122 209 K CB 0.789 33.087 32.500 -0.337 0.000 0.850 209 K HN 0.301 nan 8.250 nan 0.000 0.521 210 G N 1.938 110.747 108.800 0.014 0.000 2.225 210 G HA2 -0.245 3.715 3.960 0.001 0.000 0.264 210 G HA3 -0.245 3.715 3.960 0.001 0.000 0.264 210 G C -0.113 174.883 174.900 0.160 0.000 1.060 210 G CA -0.372 44.794 45.100 0.110 0.000 0.833 210 G HN 0.117 nan 8.290 nan 0.000 0.498 211 F N -0.284 119.528 119.950 -0.230 0.000 2.444 211 F HA 0.482 5.009 4.527 0.001 0.000 0.331 211 F C 1.771 177.558 175.800 -0.021 0.000 1.167 211 F CA -1.291 56.509 58.000 -0.333 0.000 1.262 211 F CB 0.361 39.212 39.000 -0.247 0.000 1.196 211 F HN 0.321 nan 8.300 nan 0.000 0.583 212 C N 4.212 123.640 119.300 0.213 0.000 2.611 212 C HA 0.132 4.593 4.460 0.001 0.000 0.416 212 C C 1.334 176.586 174.990 0.437 0.000 1.366 212 C CA -0.523 58.714 59.018 0.364 0.000 1.761 212 C CB -1.333 26.681 27.740 0.458 0.000 2.619 212 C HN 0.659 nan 8.230 nan 0.000 0.606 213 L N 6.037 127.473 121.223 0.354 0.000 2.653 213 L HA 0.112 4.452 4.340 0.001 0.000 0.232 213 L C 1.391 178.416 176.870 0.259 0.000 1.169 213 L CA -0.080 54.903 54.840 0.238 0.000 0.951 213 L CB -0.885 41.272 42.059 0.163 0.000 1.181 213 L HN 0.853 nan 8.230 nan 0.000 0.460 214 Y N 1.576 122.027 120.300 0.252 0.000 2.181 214 Y HA -0.287 4.264 4.550 0.001 0.000 0.288 214 Y C 2.447 178.288 175.900 -0.098 0.000 1.146 214 Y CA 1.950 60.119 58.100 0.115 0.000 1.164 214 Y CB 0.142 38.770 38.460 0.280 0.000 0.982 214 Y HN 0.323 nan 8.280 nan 0.000 0.515 215 E N -0.224 119.833 120.200 -0.239 0.000 2.418 215 E HA -0.086 4.265 4.350 0.001 0.000 0.197 215 E C 1.011 177.499 176.600 -0.186 0.000 1.026 215 E CA 0.433 56.636 56.400 -0.328 0.000 0.862 215 E CB -0.205 29.322 29.700 -0.288 0.000 0.799 215 E HN 0.547 nan 8.360 nan 0.000 0.518 216 L N -0.424 120.730 121.223 -0.113 0.000 2.728 216 L HA 0.328 4.669 4.340 0.001 0.000 0.235 216 L C 1.114 178.015 176.870 0.051 0.000 1.197 216 L CA 0.334 55.144 54.840 -0.050 0.000 0.992 216 L CB 0.593 42.525 42.059 -0.212 0.000 1.263 216 L HN 0.302 nan 8.230 nan 0.000 0.484 217 G N -1.018 107.748 108.800 -0.056 0.000 2.176 217 G HA2 -0.291 3.670 3.960 0.001 0.000 0.232 217 G HA3 -0.291 3.670 3.960 0.001 0.000 0.232 217 G C 0.427 175.321 174.900 -0.010 0.000 0.986 217 G CA -0.124 44.949 45.100 -0.045 0.000 0.643 217 G HN 0.325 nan 8.290 nan 0.000 0.522 218 C N 2.147 121.473 119.300 0.042 0.000 2.419 218 C HA 0.363 4.823 4.460 0.001 0.000 0.398 218 C C 1.533 176.605 174.990 0.136 0.000 1.498 218 C CA 0.597 59.690 59.018 0.124 0.000 1.494 218 C CB -0.133 27.739 27.740 0.220 0.000 2.485 218 C HN 0.355 nan 8.230 nan 0.000 0.608 219 K N 4.502 124.966 120.400 0.107 0.000 2.437 219 K HA 0.136 4.456 4.320 0.001 0.000 0.205 219 K C 1.783 178.424 176.600 0.069 0.000 1.026 219 K CA 0.612 56.953 56.287 0.089 0.000 1.153 219 K CB -0.180 32.368 32.500 0.080 0.000 0.863 219 K HN 0.980 nan 8.250 nan 0.000 0.502 220 G N 2.932 111.792 108.800 0.101 0.000 2.529 220 G HA2 -0.228 3.732 3.960 0.001 0.000 0.219 220 G HA3 -0.228 3.732 3.960 0.001 0.000 0.219 220 G C -1.063 173.829 174.900 -0.014 0.000 1.177 220 G CA 0.594 45.753 45.100 0.099 0.000 0.773 220 G HN 0.269 nan 8.290 nan 0.000 0.573 221 P HA 0.016 nan 4.420 nan 0.000 0.228 221 P C 1.321 178.514 177.300 -0.179 0.000 1.151 221 P CA 1.323 64.210 63.100 -0.355 0.000 0.770 221 P CB 0.015 31.314 31.700 -0.668 0.000 0.786 222 V N -6.745 113.113 119.914 -0.095 0.000 3.253 222 V HA 0.332 4.453 4.120 0.001 0.000 0.320 222 V C 0.059 176.120 176.094 -0.055 0.000 1.442 222 V CA -0.099 62.165 62.300 -0.059 0.000 1.097 222 V CB -0.342 31.491 31.823 0.018 0.000 1.008 222 V HN -0.190 nan 8.190 nan 0.000 0.463 223 T N 1.128 115.613 114.554 -0.116 0.000 2.812 223 T HA 0.625 4.976 4.350 0.001 0.000 0.282 223 T C -1.212 173.410 174.700 -0.129 0.000 0.990 223 T CA -0.049 62.030 62.100 -0.035 0.000 0.960 223 T CB 1.301 70.170 68.868 0.002 0.000 0.948 223 T HN 0.264 nan 8.240 nan 0.000 0.438 224 Y N 3.511 123.864 120.300 0.089 0.000 2.404 224 Y HA 0.575 5.125 4.550 0.001 0.000 0.344 224 Y C 0.791 176.823 175.900 0.219 0.000 0.970 224 Y CA -0.308 57.871 58.100 0.132 0.000 1.180 224 Y CB 0.645 39.193 38.460 0.146 0.000 1.138 224 Y HN 0.534 nan 8.280 nan 0.000 0.510 225 N N 1.241 120.064 118.700 0.204 0.000 3.185 225 N HA 0.096 4.836 4.740 0.001 0.000 0.238 225 N C -0.872 174.591 175.510 -0.078 0.000 1.451 225 N CA -0.530 52.571 53.050 0.085 0.000 0.888 225 N CB 1.100 39.664 38.487 0.128 0.000 1.413 225 N HN 0.558 nan 8.380 nan 0.000 0.511 226 N N -0.535 118.052 118.700 -0.189 0.000 2.204 226 N HA 0.108 4.849 4.740 0.001 0.000 0.219 226 N C 0.967 176.277 175.510 -0.332 0.000 1.151 226 N CA -0.098 52.812 53.050 -0.234 0.000 0.867 226 N CB -0.964 37.396 38.487 -0.211 0.000 1.043 226 N HN 0.450 nan 8.380 nan 0.000 0.516 227 C N 1.466 120.578 119.300 -0.313 0.000 2.336 227 C HA -0.130 4.331 4.460 0.001 0.000 0.272 227 C C -0.124 174.438 174.990 -0.713 0.000 1.160 227 C CA 1.419 60.218 59.018 -0.366 0.000 1.783 227 C CB -1.455 26.323 27.740 0.062 0.000 2.050 227 C HN 0.434 nan 8.230 nan 0.000 0.443 228 P HA -0.045 nan 4.420 nan 0.000 0.225 228 P C 1.207 178.128 177.300 -0.632 0.000 1.156 228 P CA 1.561 63.800 63.100 -1.434 0.000 0.787 228 P CB -0.083 30.741 31.700 -1.460 0.000 0.802 229 K N 0.661 120.788 120.400 -0.455 0.000 2.062 229 K HA -0.056 4.264 4.320 0.001 0.000 0.205 229 K C 1.778 178.235 176.600 -0.239 0.000 1.051 229 K CA 1.543 57.662 56.287 -0.280 0.000 0.941 229 K CB -0.331 32.036 32.500 -0.222 0.000 0.719 229 K HN 0.059 nan 8.250 nan 0.000 0.440 230 V N -1.796 117.945 119.914 -0.288 0.000 3.661 230 V HA 0.302 4.423 4.120 0.001 0.000 0.271 230 V C 0.486 176.426 176.094 -0.257 0.000 1.315 230 V CA -0.495 61.656 62.300 -0.248 0.000 1.072 230 V CB -0.796 30.866 31.823 -0.267 0.000 0.830 230 V HN 0.204 nan 8.190 nan 0.000 0.443 231 L N -1.227 119.815 121.223 -0.300 0.000 0.608 231 L HA -0.218 4.123 4.340 0.001 0.000 0.356 231 L C -0.437 176.262 176.870 -0.285 0.000 1.037 231 L CA 0.598 55.340 54.840 -0.163 0.000 1.223 231 L CB -1.062 41.004 42.059 0.010 0.000 0.050 231 L HN 0.271 nan 8.230 nan 0.000 0.097 232 F N 0.202 120.188 119.950 0.060 0.000 2.480 232 F HA 0.364 4.891 4.527 0.001 0.000 0.329 232 F C 0.947 176.771 175.800 0.040 0.000 1.091 232 F CA -0.060 57.967 58.000 0.044 0.000 0.972 232 F CB 1.407 40.446 39.000 0.066 0.000 1.150 232 F HN 0.593 nan 8.300 nan 0.000 0.467 233 N N 0.977 119.796 118.700 0.198 0.000 2.708 233 N HA -0.302 4.438 4.740 0.001 0.000 0.251 233 N C -0.093 175.466 175.510 0.082 0.000 1.123 233 N CA 0.885 54.010 53.050 0.124 0.000 0.739 233 N CB -1.327 37.238 38.487 0.130 0.000 1.113 233 N HN 0.653 nan 8.380 nan 0.000 0.561 234 Q N -3.530 116.303 119.800 0.055 0.000 2.468 234 Q HA -0.222 4.118 4.340 0.001 0.000 0.256 234 Q C 0.792 176.827 176.000 0.059 0.000 0.984 234 Q CA 1.507 57.330 55.803 0.033 0.000 1.110 234 Q CB -1.847 26.901 28.738 0.017 0.000 1.527 234 Q HN 0.827 nan 8.270 nan 0.000 0.535 235 V N -6.831 113.140 119.914 0.095 0.000 3.332 235 V HA 0.497 4.618 4.120 0.001 0.000 0.263 235 V C 0.461 176.640 176.094 0.141 0.000 1.562 235 V CA 0.423 62.784 62.300 0.101 0.000 1.040 235 V CB 0.973 32.848 31.823 0.087 0.000 0.857 235 V HN 0.214 nan 8.190 nan 0.000 0.428 236 N N -0.071 118.751 118.700 0.203 0.000 3.046 236 N HA 0.500 5.240 4.740 0.001 0.000 0.243 236 N C -2.304 173.481 175.510 0.458 0.000 1.452 236 N CA 0.045 53.252 53.050 0.262 0.000 0.882 236 N CB 2.644 41.227 38.487 0.160 0.000 1.425 236 N HN 0.496 nan 8.380 nan 0.000 0.517 237 W N 0.148 121.541 121.300 0.155 0.000 3.025 237 W HA 0.502 5.162 4.660 0.001 0.000 0.343 237 W C -2.580 174.005 176.519 0.109 0.000 1.246 237 W CA -1.205 56.265 57.345 0.209 0.000 1.178 237 W CB -0.478 29.134 29.460 0.254 0.000 1.463 237 W HN 0.319 nan 8.180 nan 0.000 0.578 238 P HA -0.201 nan 4.420 nan 0.000 0.215 238 P C 1.823 178.849 177.300 -0.457 0.000 1.157 238 P CA 2.279 65.233 63.100 -0.245 0.000 0.874 238 P CB 0.301 31.920 31.700 -0.135 0.000 0.790 239 V N -0.407 118.890 119.914 -1.028 0.000 2.515 239 V HA -0.243 3.877 4.120 0.001 0.000 0.250 239 V C 2.636 178.370 176.094 -0.599 0.000 1.058 239 V CA 1.730 63.536 62.300 -0.822 0.000 1.064 239 V CB -1.156 30.050 31.823 -1.030 0.000 0.675 239 V HN 0.201 nan 8.190 nan 0.000 0.461 240 Q N 0.217 119.507 119.800 -0.849 0.000 2.170 240 Q HA -0.133 4.208 4.340 0.001 0.000 0.203 240 Q C 1.843 177.754 176.000 -0.149 0.000 0.976 240 Q CA 1.634 57.250 55.803 -0.312 0.000 0.858 240 Q CB -0.182 28.468 28.738 -0.146 0.000 0.907 240 Q HN 0.631 nan 8.270 nan 0.000 0.433 241 A N -0.520 122.198 122.820 -0.171 0.000 2.291 241 A HA 0.336 4.657 4.320 0.001 0.000 0.220 241 A C 1.228 178.804 177.584 -0.013 0.000 1.262 241 A CA 0.682 52.682 52.037 -0.062 0.000 0.867 241 A CB -0.569 18.398 19.000 -0.054 0.000 0.888 241 A HN 0.604 nan 8.150 nan 0.000 0.487 242 G N -1.314 107.477 108.800 -0.015 0.000 2.179 242 G HA2 -0.259 3.702 3.960 0.001 0.000 0.260 242 G HA3 -0.259 3.702 3.960 0.001 0.000 0.260 242 G C 0.126 175.136 174.900 0.183 0.000 0.977 242 G CA 0.413 45.563 45.100 0.084 0.000 0.641 242 G HN 0.808 nan 8.290 nan 0.000 0.533 243 H N 1.628 120.703 119.070 0.008 0.000 2.469 243 H HA 0.478 5.035 4.556 0.001 0.000 0.342 243 H C -2.304 173.044 175.328 0.033 0.000 1.115 243 H CA -1.467 54.622 56.048 0.067 0.000 1.204 243 H CB 2.476 32.207 29.762 -0.051 0.000 1.492 243 H HN 0.122 nan 8.280 nan 0.000 0.499 244 P HA -0.094 nan 4.420 nan 0.000 0.268 244 P C 0.263 177.667 177.300 0.174 0.000 1.208 244 P CA -0.068 63.114 63.100 0.136 0.000 0.777 244 P CB 0.687 32.426 31.700 0.065 0.000 0.875 245 C N 3.755 123.114 119.300 0.098 0.000 2.662 245 C HA 0.090 4.551 4.460 0.001 0.000 0.420 245 C C 2.087 177.076 174.990 -0.002 0.000 1.314 245 C CA -0.123 58.932 59.018 0.062 0.000 1.963 245 C CB -1.664 26.155 27.740 0.132 0.000 2.686 245 C HN 0.512 nan 8.230 nan 0.000 0.609 246 L N 4.779 125.925 121.223 -0.129 0.000 2.567 246 L HA 0.235 4.576 4.340 0.001 0.000 0.225 246 L C 2.020 178.836 176.870 -0.090 0.000 1.119 246 L CA 0.826 55.538 54.840 -0.215 0.000 0.871 246 L CB -0.718 40.989 42.059 -0.585 0.000 1.036 246 L HN 1.130 nan 8.230 nan 0.000 0.459 247 G N 0.547 109.258 108.800 -0.148 0.000 2.221 247 G HA2 -0.337 3.624 3.960 0.001 0.000 0.265 247 G HA3 -0.337 3.624 3.960 0.001 0.000 0.265 247 G C 0.995 175.527 174.900 -0.615 0.000 1.041 247 G CA 0.373 45.360 45.100 -0.189 0.000 0.807 247 G HN 0.584 nan 8.290 nan 0.000 0.502 248 C N -0.619 118.155 119.300 -0.877 0.000 2.437 248 C HA 0.266 4.726 4.460 0.001 0.000 0.283 248 C C 2.846 177.368 174.990 -0.781 0.000 1.424 248 C CA 1.405 59.465 59.018 -1.597 0.000 1.782 248 C CB -1.010 26.149 27.740 -0.969 0.000 1.833 248 C HN 1.298 nan 8.230 nan 0.000 0.532 249 S N -0.457 115.075 115.700 -0.279 0.000 2.593 249 S HA 0.158 4.629 4.470 0.001 0.000 0.217 249 S C 0.210 174.858 174.600 0.079 0.000 0.966 249 S CA 0.064 58.277 58.200 0.020 0.000 0.914 249 S CB -0.414 62.906 63.200 0.199 0.000 0.776 249 S HN 0.702 nan 8.310 nan 0.000 0.523 250 E N 2.826 123.021 120.200 -0.009 0.000 2.277 250 E HA 0.402 4.753 4.350 0.001 0.000 0.274 250 E C -2.870 173.743 176.600 0.022 0.000 1.022 250 E CA -2.809 53.599 56.400 0.013 0.000 0.853 250 E CB 0.649 30.373 29.700 0.040 0.000 1.086 250 E HN 0.166 nan 8.360 nan 0.000 0.397 251 P HA 0.027 nan 4.420 nan 0.000 0.267 251 P C -0.599 176.690 177.300 -0.019 0.000 1.205 251 P CA 0.154 62.979 63.100 -0.458 0.000 0.765 251 P CB 0.306 31.479 31.700 -0.878 0.000 0.828 252 D N 1.095 121.584 120.400 0.148 0.000 2.837 252 D HA -0.232 4.409 4.640 0.001 0.000 0.230 252 D C 0.736 177.100 176.300 0.107 0.000 1.152 252 D CA 0.797 54.881 54.000 0.140 0.000 0.736 252 D CB -1.774 39.072 40.800 0.077 0.000 1.084 252 D HN 0.520 nan 8.370 nan 0.000 0.429 253 F N -1.770 118.183 119.950 0.006 0.000 2.202 253 F HA -0.114 4.414 4.527 0.001 0.000 0.301 253 F C 2.170 177.954 175.800 -0.026 0.000 1.082 253 F CA 0.754 58.716 58.000 -0.063 0.000 1.313 253 F CB -1.061 37.855 39.000 -0.141 0.000 1.024 253 F HN 0.084 nan 8.300 nan 0.000 0.495 254 W N 1.350 122.254 121.300 -0.660 0.000 2.341 254 W HA -0.182 4.478 4.660 0.001 0.000 0.283 254 W C 1.721 178.085 176.519 -0.260 0.000 1.215 254 W CA 1.276 58.340 57.345 -0.467 0.000 1.211 254 W CB -0.322 28.879 29.460 -0.431 0.000 1.131 254 W HN 0.118 nan 8.180 nan 0.000 0.552 255 D N -2.142 118.278 120.400 0.033 0.000 2.423 255 D HA -0.022 4.618 4.640 0.001 0.000 0.212 255 D C 2.124 178.412 176.300 -0.020 0.000 1.060 255 D CA 1.630 55.630 54.000 0.000 0.000 0.872 255 D CB -0.084 40.731 40.800 0.024 0.000 1.012 255 D HN 0.204 nan 8.370 nan 0.000 0.503 256 T N -2.131 112.426 114.554 0.005 0.000 3.015 256 T HA 0.080 4.431 4.350 0.001 0.000 0.250 256 T C 1.544 176.253 174.700 0.015 0.000 1.057 256 T CA 0.084 62.194 62.100 0.016 0.000 1.066 256 T CB 0.199 69.091 68.868 0.041 0.000 0.959 256 T HN -0.160 nan 8.240 nan 0.000 0.488 257 M N 2.960 122.577 119.600 0.030 0.000 2.371 257 M HA 0.273 4.754 4.480 0.001 0.000 0.246 257 M C 0.507 176.721 176.300 -0.144 0.000 1.103 257 M CA 0.192 55.526 55.300 0.057 0.000 1.010 257 M CB -0.274 32.495 32.600 0.282 0.000 1.457 257 M HN 0.394 nan 8.290 nan 0.000 0.486 258 T N -0.199 114.161 114.554 -0.323 0.000 2.907 258 T HA 0.626 4.977 4.350 0.001 0.000 0.284 258 T C -2.548 172.021 174.700 -0.219 0.000 1.004 258 T CA -1.648 60.149 62.100 -0.505 0.000 1.063 258 T CB 0.989 69.502 68.868 -0.591 0.000 0.992 258 T HN -0.004 nan 8.240 nan 0.000 0.483 259 P HA 0.223 nan 4.420 nan 0.000 0.271 259 P C 0.094 177.325 177.300 -0.116 0.000 1.216 259 P CA -0.524 62.491 63.100 -0.142 0.000 0.771 259 P CB 0.191 31.889 31.700 -0.005 0.000 0.864 260 F N 0.342 120.295 119.950 0.007 0.000 2.269 260 F HA -0.088 4.439 4.527 0.001 0.000 0.301 260 F C 1.490 177.123 175.800 -0.279 0.000 1.082 260 F CA 1.308 59.217 58.000 -0.152 0.000 1.360 260 F CB -0.881 37.972 39.000 -0.245 0.000 1.041 260 F HN 0.382 nan 8.300 nan 0.000 0.512 261 Y N -0.401 120.032 120.300 0.222 0.000 2.493 261 Y HA 0.235 4.786 4.550 0.001 0.000 0.275 261 Y C 0.228 176.156 175.900 0.047 0.000 1.183 261 Y CA -0.389 57.800 58.100 0.147 0.000 1.258 261 Y CB -0.408 38.154 38.460 0.169 0.000 1.108 261 Y HN 0.004 nan 8.280 nan 0.000 0.521 262 E N -0.544 119.714 120.200 0.096 0.000 2.312 262 E HA 0.225 4.576 4.350 0.001 0.000 0.267 262 E C 0.090 176.648 176.600 -0.069 0.000 0.894 262 E CA -0.717 55.683 56.400 0.001 0.000 0.773 262 E CB 1.418 31.120 29.700 0.003 0.000 1.241 262 E HN -0.079 nan 8.360 nan 0.000 0.432 263 Q N 0.380 120.085 119.800 -0.158 0.000 2.472 263 Q HA 0.082 4.422 4.340 0.001 0.000 0.208 263 Q C 0.711 176.642 176.000 -0.116 0.000 0.958 263 Q CA 0.230 55.910 55.803 -0.206 0.000 0.932 263 Q CB -0.084 28.410 28.738 -0.407 0.000 1.007 263 Q HN 0.707 nan 8.270 nan 0.000 0.508 264 G N 0.000 108.750 108.800 -0.083 0.000 5.446 264 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 264 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 264 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925