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 1tqj_1_C DATA FIRST_RESID 3 DATA SEQUENCE KNIVVAPSIL SADFSRLGEE IKAVDEAGAD WIHVDVMDGR FVPNITIGPL DATA SEQUENCE IVDAIRPLTK KTLDVHLMIV EPEKYVEDFA KAGADIISVH VEHNASPHLH DATA SEQUENCE RTLCQIRELG KKAGAVLNPS TPLDFLEYVL PVCDLILIMS VNXXXXXQSF DATA SEQUENCE IPEVLPKIRA LRQMCDERGL DPWIEVDGGL KPNNTWQVLE AGANAIVAGS DATA SEQUENCE AVFNAPNYAE AIAGVRNSKR PEP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.593 176.600 -0.012 0.000 0.988 3 K CA 0.000 56.195 56.287 -0.153 0.000 0.838 3 K CB 0.000 32.213 32.500 -0.478 0.000 1.064 4 N N 2.216 120.970 118.700 0.089 0.000 2.493 4 N HA 0.312 5.049 4.740 -0.005 0.000 0.275 4 N C 0.091 175.693 175.510 0.154 0.000 1.186 4 N CA -0.512 52.595 53.050 0.094 0.000 0.978 4 N CB 0.592 39.128 38.487 0.082 0.000 1.184 4 N HN 0.381 nan 8.380 nan 0.000 0.487 5 I N 1.270 121.884 120.570 0.075 0.000 2.683 5 I HA -0.016 4.150 4.170 -0.005 0.000 0.286 5 I C 0.501 176.583 176.117 -0.059 0.000 1.175 5 I CA 0.117 61.437 61.300 0.034 0.000 1.429 5 I CB -0.515 37.479 38.000 -0.011 0.000 1.371 5 I HN 0.048 nan 8.210 nan 0.000 0.569 6 V N 7.591 127.385 119.914 -0.200 0.000 2.547 6 V HA 0.402 4.519 4.120 -0.005 0.000 0.299 6 V C 0.060 175.864 176.094 -0.483 0.000 1.040 6 V CA -0.648 61.334 62.300 -0.531 0.000 0.913 6 V CB 2.342 33.412 31.823 -1.254 0.000 0.992 6 V HN 0.455 nan 8.190 nan 0.000 0.449 7 V N 4.039 123.698 119.914 -0.424 0.000 2.417 7 V HA 0.734 4.851 4.120 -0.005 0.000 0.291 7 V C 0.223 176.127 176.094 -0.316 0.000 1.024 7 V CA -0.475 61.636 62.300 -0.315 0.000 0.861 7 V CB 1.582 33.284 31.823 -0.202 0.000 0.985 7 V HN 0.950 nan 8.190 nan 0.000 0.436 8 A N 6.970 129.645 122.820 -0.242 0.000 2.664 8 A HA 0.762 5.078 4.320 -0.005 0.000 0.338 8 A C -2.778 174.817 177.584 0.017 0.000 1.280 8 A CA -1.631 50.372 52.037 -0.057 0.000 0.809 8 A CB 0.513 19.548 19.000 0.059 0.000 1.114 8 A HN 0.611 nan 8.150 nan 0.000 0.479 9 P HA 0.033 nan 4.420 nan 0.000 0.265 9 P C 0.222 177.677 177.300 0.260 0.000 1.193 9 P CA 0.389 63.508 63.100 0.032 0.000 0.765 9 P CB 0.880 32.469 31.700 -0.185 0.000 0.823 10 S N 3.259 119.141 115.700 0.304 0.000 2.405 10 S HA 0.131 4.598 4.470 -0.005 0.000 0.291 10 S C 1.263 176.033 174.600 0.283 0.000 1.137 10 S CA -0.482 57.920 58.200 0.337 0.000 1.061 10 S CB -0.780 62.592 63.200 0.287 0.000 1.001 10 S HN 0.312 nan 8.310 nan 0.000 0.507 11 I N 6.330 127.000 120.570 0.165 0.000 2.700 11 I HA -0.067 4.100 4.170 -0.005 0.000 0.261 11 I C 1.769 177.836 176.117 -0.083 0.000 1.219 11 I CA 1.100 62.335 61.300 -0.109 0.000 1.463 11 I CB -0.133 37.829 38.000 -0.063 0.000 1.092 11 I HN 0.767 nan 8.210 nan 0.000 0.452 12 L N -0.654 120.656 121.223 0.144 0.000 2.189 12 L HA -0.223 4.114 4.340 -0.005 0.000 0.214 12 L C 2.057 179.031 176.870 0.172 0.000 1.097 12 L CA 1.181 56.166 54.840 0.242 0.000 0.764 12 L CB -0.634 41.514 42.059 0.148 0.000 0.900 12 L HN 0.172 nan 8.230 nan 0.000 0.436 13 S N -0.800 114.904 115.700 0.007 0.000 2.593 13 S HA 0.253 4.720 4.470 -0.005 0.000 0.217 13 S C 0.808 175.240 174.600 -0.281 0.000 0.966 13 S CA 0.081 58.273 58.200 -0.013 0.000 0.914 13 S CB 0.065 63.362 63.200 0.161 0.000 0.776 13 S HN 0.373 nan 8.310 nan 0.000 0.523 14 A N 1.399 123.789 122.820 -0.716 0.000 2.252 14 A HA 0.449 4.766 4.320 -0.005 0.000 0.305 14 A C -0.111 177.196 177.584 -0.462 0.000 1.097 14 A CA -0.557 50.874 52.037 -1.009 0.000 0.849 14 A CB 0.222 18.294 19.000 -1.547 0.000 1.142 14 A HN 0.166 nan 8.150 nan 0.000 0.499 15 D N 0.259 120.474 120.400 -0.308 0.000 2.359 15 D HA 0.174 4.811 4.640 -0.005 0.000 0.250 15 D C -0.024 176.158 176.300 -0.196 0.000 1.264 15 D CA 0.035 53.960 54.000 -0.124 0.000 0.911 15 D CB -0.304 40.479 40.800 -0.028 0.000 1.056 15 D HN 0.334 nan 8.370 nan 0.000 0.499 16 F N 1.452 121.361 119.950 -0.068 0.000 2.699 16 F HA -0.108 4.415 4.527 -0.006 0.000 0.298 16 F C 2.600 178.382 175.800 -0.030 0.000 1.154 16 F CA 0.527 58.494 58.000 -0.056 0.000 1.457 16 F CB 0.023 38.990 39.000 -0.055 0.000 1.106 16 F HN 0.378 nan 8.300 nan 0.000 0.585 17 S N 0.278 116.038 115.700 0.100 0.000 2.481 17 S HA -0.038 4.429 4.470 -0.005 0.000 0.231 17 S C 1.126 175.743 174.600 0.027 0.000 0.996 17 S CA 0.331 58.568 58.200 0.062 0.000 0.942 17 S CB -0.154 63.074 63.200 0.047 0.000 0.768 17 S HN 0.426 nan 8.310 nan 0.000 0.520 18 R N 0.059 120.555 120.500 -0.007 0.000 2.647 18 R HA 0.363 4.700 4.340 -0.005 0.000 0.295 18 R C 0.130 176.396 176.300 -0.058 0.000 1.267 18 R CA -0.244 55.846 56.100 -0.016 0.000 1.386 18 R CB 0.344 30.643 30.300 -0.001 0.000 1.309 18 R HN 0.157 nan 8.270 nan 0.000 0.692 19 L N 0.648 121.819 121.223 -0.088 0.000 2.083 19 L HA 0.010 4.347 4.340 -0.005 0.000 0.209 19 L C 1.984 178.807 176.870 -0.079 0.000 1.083 19 L CA 2.253 56.995 54.840 -0.165 0.000 0.752 19 L CB -0.513 41.453 42.059 -0.155 0.000 0.899 19 L HN 0.474 nan 8.230 nan 0.000 0.433 20 G N -1.267 107.516 108.800 -0.028 0.000 2.418 20 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.217 20 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.217 20 G C 1.438 176.347 174.900 0.015 0.000 1.158 20 G CA 0.749 45.848 45.100 -0.001 0.000 0.771 20 G HN 0.527 nan 8.290 nan 0.000 0.545 21 E N 0.274 120.484 120.200 0.016 0.000 2.110 21 E HA -0.100 4.247 4.350 -0.005 0.000 0.193 21 E C 2.467 179.115 176.600 0.079 0.000 0.988 21 E CA 0.905 57.327 56.400 0.037 0.000 0.804 21 E CB -0.017 29.700 29.700 0.029 0.000 0.745 21 E HN 0.403 nan 8.360 nan 0.000 0.458 22 E N 0.561 120.807 120.200 0.076 0.000 2.072 22 E HA -0.149 4.198 4.350 -0.005 0.000 0.191 22 E C 2.222 178.941 176.600 0.198 0.000 0.985 22 E CA 0.599 57.109 56.400 0.183 0.000 0.801 22 E CB -0.009 29.720 29.700 0.049 0.000 0.750 22 E HN 0.275 nan 8.360 nan 0.000 0.452 23 I N 1.697 122.322 120.570 0.091 0.000 2.142 23 I HA -0.276 3.891 4.170 -0.005 0.000 0.240 23 I C 2.824 178.999 176.117 0.098 0.000 1.078 23 I CA 1.821 63.175 61.300 0.091 0.000 1.343 23 I CB -1.401 36.625 38.000 0.044 0.000 1.046 23 I HN 0.071 nan 8.210 nan 0.000 0.405 24 K N 1.128 121.575 120.400 0.079 0.000 2.063 24 K HA -0.098 4.219 4.320 -0.005 0.000 0.208 24 K C 2.324 178.978 176.600 0.089 0.000 1.048 24 K CA 1.744 58.072 56.287 0.069 0.000 0.928 24 K CB -1.260 31.269 32.500 0.049 0.000 0.713 24 K HN 0.482 nan 8.250 nan 0.000 0.442 25 A N 1.045 123.944 122.820 0.132 0.000 1.877 25 A HA -0.008 4.309 4.320 -0.005 0.000 0.216 25 A C 2.665 180.384 177.584 0.225 0.000 1.186 25 A CA 2.578 54.718 52.037 0.172 0.000 0.620 25 A CB -0.829 18.307 19.000 0.226 0.000 0.822 25 A HN 1.003 nan 8.150 nan 0.000 0.443 26 V N -1.680 118.365 119.914 0.218 0.000 2.548 26 V HA -0.160 3.957 4.120 -0.005 0.000 0.249 26 V C 2.064 178.179 176.094 0.035 0.000 1.055 26 V CA 2.360 64.696 62.300 0.060 0.000 1.065 26 V CB -0.823 30.912 31.823 -0.146 0.000 0.681 26 V HN 0.503 nan 8.190 nan 0.000 0.462 27 D N 1.232 121.668 120.400 0.061 0.000 2.084 27 D HA -0.227 4.410 4.640 -0.005 0.000 0.194 27 D C 2.142 178.466 176.300 0.040 0.000 0.990 27 D CA 2.239 56.268 54.000 0.049 0.000 0.826 27 D CB -0.258 40.576 40.800 0.057 0.000 0.971 27 D HN 0.680 nan 8.370 nan 0.000 0.453 28 E N -0.305 119.924 120.200 0.048 0.000 2.268 28 E HA -0.043 4.304 4.350 -0.005 0.000 0.195 28 E C 1.787 178.406 176.600 0.032 0.000 0.995 28 E CA 0.713 57.135 56.400 0.037 0.000 0.836 28 E CB -0.059 29.661 29.700 0.035 0.000 0.763 28 E HN 0.310 nan 8.360 nan 0.000 0.491 29 A N 0.221 123.068 122.820 0.045 0.000 2.235 29 A HA 0.211 4.527 4.320 -0.005 0.000 0.208 29 A C 1.640 179.229 177.584 0.007 0.000 1.172 29 A CA 0.882 52.942 52.037 0.038 0.000 0.786 29 A CB -0.144 18.911 19.000 0.090 0.000 0.804 29 A HN 0.332 nan 8.150 nan 0.000 0.479 30 G N -2.311 106.490 108.800 0.000 0.000 2.168 30 G HA2 0.174 4.131 3.960 -0.005 0.000 0.197 30 G HA3 0.174 4.131 3.960 -0.005 0.000 0.197 30 G C 0.372 175.250 174.900 -0.037 0.000 0.997 30 G CA 0.024 45.115 45.100 -0.015 0.000 0.658 30 G HN 1.522 nan 8.290 nan 0.000 0.513 31 A N 0.356 123.151 122.820 -0.041 0.000 2.540 31 A HA 0.468 4.785 4.320 -0.005 0.000 0.239 31 A C 1.262 178.829 177.584 -0.029 0.000 1.061 31 A CA 1.088 53.090 52.037 -0.058 0.000 0.758 31 A CB 0.251 19.225 19.000 -0.044 0.000 0.991 31 A HN 0.301 nan 8.150 nan 0.000 0.502 32 D N 1.030 121.378 120.400 -0.086 0.000 2.149 32 D HA -0.013 4.624 4.640 -0.005 0.000 0.206 32 D C -0.150 176.266 176.300 0.193 0.000 0.967 32 D CA 1.203 55.169 54.000 -0.056 0.000 0.848 32 D CB 0.135 40.736 40.800 -0.332 0.000 0.998 32 D HN 0.678 nan 8.370 nan 0.000 0.474 33 W N 0.306 121.557 121.300 -0.083 0.000 2.902 33 W HA 0.460 5.119 4.660 -0.001 0.000 0.346 33 W C -0.378 176.130 176.519 -0.018 0.000 1.139 33 W CA -1.048 56.257 57.345 -0.066 0.000 1.139 33 W CB 0.563 29.958 29.460 -0.108 0.000 1.439 33 W HN -0.307 nan 8.180 nan 0.000 0.558 34 I N 1.891 122.612 120.570 0.251 0.000 2.354 34 I HA 0.123 4.290 4.170 -0.005 0.000 0.292 34 I C -0.302 175.939 176.117 0.207 0.000 0.989 34 I CA -0.934 60.481 61.300 0.192 0.000 1.188 34 I CB 0.453 38.527 38.000 0.122 0.000 1.342 34 I HN 0.400 nan 8.210 nan 0.000 0.457 35 H N 5.817 124.974 119.070 0.145 0.000 2.467 35 H HA 0.621 5.174 4.556 -0.004 0.000 0.326 35 H C -1.226 174.172 175.328 0.115 0.000 1.094 35 H CA -0.346 55.782 56.048 0.134 0.000 1.253 35 H CB 1.342 31.186 29.762 0.138 0.000 1.439 35 H HN 0.287 nan 8.280 nan 0.000 0.479 36 V N 6.097 125.753 119.914 -0.430 0.000 2.407 36 V HA 0.187 4.304 4.120 -0.005 0.000 0.291 36 V C -0.608 175.290 176.094 -0.327 0.000 1.018 36 V CA -0.909 61.252 62.300 -0.231 0.000 0.842 36 V CB 1.505 33.263 31.823 -0.108 0.000 0.996 36 V HN 0.853 nan 8.190 nan 0.000 0.426 37 D N 4.122 124.440 120.400 -0.137 0.000 2.373 37 D HA 0.351 4.988 4.640 -0.005 0.000 0.227 37 D C -0.484 175.738 176.300 -0.130 0.000 1.091 37 D CA -0.125 53.817 54.000 -0.098 0.000 0.840 37 D CB 2.554 43.405 40.800 0.085 0.000 1.060 37 D HN 0.257 nan 8.370 nan 0.000 0.502 38 V N 4.026 123.802 119.914 -0.230 0.000 2.383 38 V HA 0.365 4.482 4.120 -0.005 0.000 0.275 38 V C 0.357 176.336 176.094 -0.192 0.000 1.036 38 V CA -0.279 61.908 62.300 -0.188 0.000 0.889 38 V CB 1.024 32.682 31.823 -0.274 0.000 0.985 38 V HN 0.417 nan 8.190 nan 0.000 0.459 39 M N 4.201 123.731 119.600 -0.116 0.000 2.395 39 M HA 0.422 4.898 4.480 -0.005 0.000 0.307 39 M C -0.260 176.005 176.300 -0.059 0.000 1.091 39 M CA -0.632 54.619 55.300 -0.082 0.000 0.919 39 M CB 2.322 34.890 32.600 -0.054 0.000 1.662 39 M HN 0.739 nan 8.290 nan 0.000 0.440 40 D N 0.201 120.581 120.400 -0.032 0.000 2.398 40 D HA 0.189 4.825 4.640 -0.005 0.000 0.210 40 D C 1.138 177.432 176.300 -0.010 0.000 1.094 40 D CA 0.480 54.465 54.000 -0.026 0.000 0.839 40 D CB 0.273 41.066 40.800 -0.012 0.000 0.963 40 D HN 0.954 nan 8.370 nan 0.000 0.506 41 G N 0.800 109.596 108.800 -0.007 0.000 2.189 41 G HA2 -0.360 3.596 3.960 -0.005 0.000 0.267 41 G HA3 -0.360 3.596 3.960 -0.005 0.000 0.267 41 G C 1.251 176.151 174.900 0.000 0.000 0.975 41 G CA 0.604 45.698 45.100 -0.010 0.000 0.644 41 G HN 0.343 nan 8.290 nan 0.000 0.537 42 R N -1.176 119.340 120.500 0.026 0.000 2.107 42 R HA 0.372 4.709 4.340 -0.005 0.000 0.195 42 R C 2.051 178.378 176.300 0.045 0.000 1.214 42 R CA 0.869 56.991 56.100 0.037 0.000 1.129 42 R CB -1.262 29.075 30.300 0.063 0.000 1.045 42 R HN 0.426 nan 8.270 nan 0.000 0.489 43 F N 2.431 122.340 119.950 -0.068 0.000 2.171 43 F HA -0.066 4.459 4.527 -0.003 0.000 0.300 43 F C 0.835 176.565 175.800 -0.116 0.000 1.090 43 F CA 0.643 58.581 58.000 -0.104 0.000 1.293 43 F CB 0.413 39.325 39.000 -0.146 0.000 1.013 43 F HN -0.155 nan 8.300 nan 0.000 0.486 44 V N -3.166 116.738 119.914 -0.017 0.000 2.962 44 V HA 0.503 4.620 4.120 -0.005 0.000 0.313 44 V C -2.642 173.425 176.094 -0.045 0.000 1.099 44 V CA -2.008 60.245 62.300 -0.079 0.000 0.971 44 V CB 1.488 33.301 31.823 -0.016 0.000 1.028 44 V HN -0.087 nan 8.190 nan 0.000 0.430 45 P HA 0.326 nan 4.420 nan 0.000 0.214 45 P C -0.764 176.518 177.300 -0.030 0.000 1.807 45 P CA 0.425 63.500 63.100 -0.041 0.000 0.921 45 P CB -0.414 31.258 31.700 -0.046 0.000 1.835 46 N N 0.415 119.100 118.700 -0.026 0.000 2.405 46 N HA 0.390 5.127 4.740 -0.005 0.000 0.274 46 N C -1.637 173.853 175.510 -0.034 0.000 1.170 46 N CA -0.695 52.338 53.050 -0.028 0.000 0.848 46 N CB 1.350 39.822 38.487 -0.024 0.000 1.629 46 N HN -0.158 nan 8.380 nan 0.000 0.481 47 I N 1.592 122.135 120.570 -0.045 0.000 2.404 47 I HA 0.384 4.551 4.170 -0.005 0.000 0.293 47 I C 1.105 177.176 176.117 -0.076 0.000 0.992 47 I CA -0.388 60.879 61.300 -0.056 0.000 1.149 47 I CB 1.997 39.964 38.000 -0.055 0.000 1.315 47 I HN 0.783 nan 8.210 nan 0.000 0.446 48 T N 3.916 118.419 114.554 -0.084 0.000 3.330 48 T HA 0.523 4.870 4.350 -0.005 0.000 0.185 48 T C 0.203 174.824 174.700 -0.132 0.000 0.874 48 T CA -0.101 61.931 62.100 -0.114 0.000 1.268 48 T CB 0.280 69.094 68.868 -0.089 0.000 1.866 48 T HN 0.504 nan 8.240 nan 0.000 0.395 49 I N -0.508 120.008 120.570 -0.089 0.000 2.752 49 I HA 0.848 5.015 4.170 -0.005 0.000 0.295 49 I C -0.105 176.024 176.117 0.020 0.000 1.219 49 I CA -1.480 59.784 61.300 -0.061 0.000 1.030 49 I CB 1.983 39.952 38.000 -0.052 0.000 1.259 49 I HN 0.593 nan 8.210 nan 0.000 0.423 50 G N 3.057 111.867 108.800 0.017 0.000 2.795 50 G HA2 0.603 4.560 3.960 -0.005 0.000 0.267 50 G HA3 0.603 4.560 3.960 -0.005 0.000 0.267 50 G C -2.250 172.645 174.900 -0.009 0.000 1.362 50 G CA -1.519 43.607 45.100 0.044 0.000 1.048 50 G HN 0.465 nan 8.290 nan 0.000 0.547 51 P HA -0.104 nan 4.420 nan 0.000 0.217 51 P C 2.212 179.400 177.300 -0.186 0.000 1.148 51 P CA 1.088 63.871 63.100 -0.528 0.000 0.828 51 P CB -0.059 31.183 31.700 -0.764 0.000 0.783 52 L N -3.716 117.428 121.223 -0.132 0.000 2.191 52 L HA -0.118 4.219 4.340 -0.005 0.000 0.212 52 L C 1.856 178.718 176.870 -0.014 0.000 1.103 52 L CA 1.748 56.548 54.840 -0.066 0.000 0.769 52 L CB -1.083 40.942 42.059 -0.056 0.000 0.908 52 L HN -0.142 nan 8.230 nan 0.000 0.438 53 I N 0.243 120.823 120.570 0.017 0.000 2.406 53 I HA -0.128 4.039 4.170 -0.005 0.000 0.249 53 I C 2.693 178.853 176.117 0.072 0.000 1.122 53 I CA 0.891 62.233 61.300 0.068 0.000 1.431 53 I CB -0.974 37.094 38.000 0.114 0.000 1.087 53 I HN 0.166 nan 8.210 nan 0.000 0.424 54 V N 1.328 121.289 119.914 0.078 0.000 2.343 54 V HA -0.295 3.822 4.120 -0.005 0.000 0.247 54 V C 2.441 178.557 176.094 0.037 0.000 1.051 54 V CA 2.208 64.556 62.300 0.080 0.000 1.036 54 V CB -0.702 31.211 31.823 0.150 0.000 0.654 54 V HN 0.473 nan 8.190 nan 0.000 0.451 55 D N 0.353 120.757 120.400 0.007 0.000 2.144 55 D HA -0.170 4.467 4.640 -0.005 0.000 0.199 55 D C 2.115 178.420 176.300 0.007 0.000 0.984 55 D CA 1.582 55.580 54.000 -0.004 0.000 0.834 55 D CB 0.229 41.013 40.800 -0.027 0.000 0.955 55 D HN 0.420 nan 8.370 nan 0.000 0.465 56 A N 0.643 123.473 122.820 0.016 0.000 1.930 56 A HA -0.076 4.241 4.320 -0.005 0.000 0.217 56 A C 2.415 180.012 177.584 0.022 0.000 1.175 56 A CA 0.749 52.798 52.037 0.020 0.000 0.627 56 A CB -0.527 18.492 19.000 0.032 0.000 0.815 56 A HN 0.330 nan 8.150 nan 0.000 0.443 57 I N -1.325 119.262 120.570 0.028 0.000 2.500 57 I HA -0.129 4.038 4.170 -0.005 0.000 0.252 57 I C 2.527 178.658 176.117 0.023 0.000 1.142 57 I CA 0.997 62.312 61.300 0.026 0.000 1.451 57 I CB -0.106 37.914 38.000 0.033 0.000 1.093 57 I HN 0.260 nan 8.210 nan 0.000 0.430 58 R N 1.992 122.504 120.500 0.021 0.000 2.091 58 R HA -0.143 4.193 4.340 -0.005 0.000 0.238 58 R C -0.759 175.550 176.300 0.015 0.000 1.136 58 R CA 1.861 57.971 56.100 0.018 0.000 0.959 58 R CB -1.631 28.678 30.300 0.014 0.000 0.856 58 R HN 0.212 nan 8.270 nan 0.000 0.437 59 P HA -0.023 nan 4.420 nan 0.000 0.233 59 P C 0.532 177.841 177.300 0.016 0.000 1.167 59 P CA 0.997 64.105 63.100 0.013 0.000 0.770 59 P CB 0.067 31.773 31.700 0.010 0.000 0.837 60 L N -2.402 118.832 121.223 0.019 0.000 2.554 60 L HA 0.190 4.527 4.340 -0.005 0.000 0.225 60 L C 0.999 177.886 176.870 0.027 0.000 1.104 60 L CA 0.485 55.339 54.840 0.022 0.000 0.866 60 L CB -0.019 42.053 42.059 0.022 0.000 1.047 60 L HN -0.028 nan 8.230 nan 0.000 0.468 61 T N -0.340 114.231 114.554 0.028 0.000 2.923 61 T HA 0.257 4.604 4.350 -0.005 0.000 0.311 61 T C 0.059 174.776 174.700 0.028 0.000 1.183 61 T CA -0.694 61.426 62.100 0.033 0.000 1.020 61 T CB 1.840 70.734 68.868 0.043 0.000 1.165 61 T HN 0.264 nan 8.240 nan 0.000 0.482 62 K N 2.384 122.803 120.400 0.030 0.000 2.372 62 K HA 0.383 4.700 4.320 -0.005 0.000 0.200 62 K C 0.392 177.011 176.600 0.032 0.000 1.022 62 K CA -0.431 55.872 56.287 0.026 0.000 1.125 62 K CB 0.326 32.841 32.500 0.025 0.000 0.855 62 K HN 0.279 nan 8.250 nan 0.000 0.524 63 K N 1.432 121.859 120.400 0.045 0.000 2.138 63 K HA 0.102 4.419 4.320 -0.005 0.000 0.251 63 K C -0.271 176.346 176.600 0.027 0.000 1.015 63 K CA -0.280 56.046 56.287 0.065 0.000 0.917 63 K CB 0.755 33.314 32.500 0.098 0.000 1.021 63 K HN -0.051 nan 8.250 nan 0.000 0.485 64 T N 2.339 116.891 114.554 -0.003 0.000 2.902 64 T HA 0.064 4.411 4.350 -0.005 0.000 0.301 64 T C 0.153 174.774 174.700 -0.132 0.000 1.012 64 T CA 0.031 62.019 62.100 -0.188 0.000 1.151 64 T CB 0.011 68.523 68.868 -0.593 0.000 0.946 64 T HN 0.223 nan 8.240 nan 0.000 0.542 65 L N 4.015 125.160 121.223 -0.130 0.000 2.255 65 L HA 0.359 4.696 4.340 -0.005 0.000 0.289 65 L C 0.235 177.017 176.870 -0.147 0.000 1.046 65 L CA -0.761 54.034 54.840 -0.076 0.000 0.816 65 L CB 0.879 42.921 42.059 -0.027 0.000 1.197 65 L HN 0.568 nan 8.230 nan 0.000 0.427 66 D N 3.721 124.051 120.400 -0.115 0.000 2.443 66 D HA 0.312 4.948 4.640 -0.005 0.000 0.221 66 D C -0.833 175.381 176.300 -0.143 0.000 1.097 66 D CA -0.254 53.668 54.000 -0.131 0.000 0.865 66 D CB 1.394 42.223 40.800 0.048 0.000 1.034 66 D HN 0.071 nan 8.370 nan 0.000 0.511 67 V N 5.447 125.267 119.914 -0.157 0.000 2.347 67 V HA 0.204 4.321 4.120 -0.005 0.000 0.280 67 V C 0.028 176.020 176.094 -0.170 0.000 1.021 67 V CA -0.859 61.311 62.300 -0.217 0.000 0.847 67 V CB 1.117 32.805 31.823 -0.225 0.000 0.990 67 V HN 0.602 nan 8.190 nan 0.000 0.444 68 H N 6.351 125.247 119.070 -0.290 0.000 2.594 68 H HA 0.456 5.009 4.556 -0.006 0.000 0.304 68 H C -0.866 174.348 175.328 -0.189 0.000 1.068 68 H CA -0.994 54.963 56.048 -0.152 0.000 1.308 68 H CB 0.958 30.717 29.762 -0.004 0.000 1.409 68 H HN 0.548 nan 8.280 nan 0.000 0.460 69 L N 7.242 128.360 121.223 -0.175 0.000 2.302 69 L HA 0.191 4.528 4.340 -0.005 0.000 0.285 69 L C 0.479 177.183 176.870 -0.277 0.000 1.090 69 L CA -0.086 54.572 54.840 -0.304 0.000 0.866 69 L CB 0.625 42.537 42.059 -0.245 0.000 1.244 69 L HN 0.658 nan 8.230 nan 0.000 0.435 70 M N 6.689 126.019 119.600 -0.449 0.000 3.512 70 M HA 0.390 4.867 4.480 -0.005 0.000 0.231 70 M C -0.551 175.581 176.300 -0.280 0.000 1.345 70 M CA -0.133 54.931 55.300 -0.392 0.000 1.504 70 M CB -0.134 32.272 32.600 -0.324 0.000 1.074 70 M HN 0.533 nan 8.290 nan 0.000 0.615 71 I N -0.853 119.478 120.570 -0.398 0.000 2.994 71 I HA 0.669 4.836 4.170 -0.005 0.000 0.306 71 I C -0.512 175.471 176.117 -0.223 0.000 1.195 71 I CA -1.303 59.895 61.300 -0.171 0.000 1.001 71 I CB 1.719 39.677 38.000 -0.069 0.000 1.244 71 I HN 0.060 nan 8.210 nan 0.000 0.437 72 V N 0.294 120.212 119.914 0.006 0.000 2.881 72 V HA 0.383 4.500 4.120 -0.005 0.000 0.303 72 V C 0.692 176.814 176.094 0.047 0.000 1.070 72 V CA -0.044 62.285 62.300 0.049 0.000 1.074 72 V CB 0.998 32.901 31.823 0.132 0.000 1.012 72 V HN 1.118 nan 8.190 nan 0.000 0.482 73 E N 2.199 122.416 120.200 0.030 0.000 2.228 73 E HA -0.160 4.187 4.350 -0.005 0.000 0.213 73 E C -1.415 175.215 176.600 0.049 0.000 1.282 73 E CA 0.531 56.951 56.400 0.033 0.000 0.707 73 E CB -0.319 29.408 29.700 0.045 0.000 1.150 73 E HN 0.892 nan 8.360 nan 0.000 0.362 74 P HA -0.236 nan 4.420 nan 0.000 0.220 74 P C 1.230 178.573 177.300 0.072 0.000 1.148 74 P CA 1.527 64.667 63.100 0.067 0.000 0.803 74 P CB -0.067 31.631 31.700 -0.004 0.000 0.782 75 E N 1.113 121.339 120.200 0.044 0.000 2.219 75 E HA -0.239 4.108 4.350 -0.005 0.000 0.198 75 E C 1.975 178.557 176.600 -0.030 0.000 0.998 75 E CA 2.094 58.517 56.400 0.038 0.000 0.818 75 E CB -1.381 28.368 29.700 0.081 0.000 0.741 75 E HN 0.220 nan 8.360 nan 0.000 0.477 76 K N 1.192 121.520 120.400 -0.119 0.000 2.147 76 K HA -0.140 4.177 4.320 -0.005 0.000 0.205 76 K C 1.733 177.990 176.600 -0.571 0.000 1.049 76 K CA 1.717 57.771 56.287 -0.389 0.000 0.936 76 K CB -1.036 31.116 32.500 -0.581 0.000 0.722 76 K HN 0.476 nan 8.250 nan 0.000 0.446 77 Y N -1.189 119.172 120.300 0.101 0.000 2.481 77 Y HA 0.167 4.715 4.550 -0.003 0.000 0.247 77 Y C 2.149 178.199 175.900 0.249 0.000 1.151 77 Y CA -0.397 57.808 58.100 0.174 0.000 1.238 77 Y CB 0.486 39.122 38.460 0.293 0.000 1.179 77 Y HN -0.050 nan 8.280 nan 0.000 0.524 78 V N 0.579 120.631 119.914 0.230 0.000 2.287 78 V HA -0.346 3.771 4.120 -0.005 0.000 0.248 78 V C 2.277 178.475 176.094 0.172 0.000 1.053 78 V CA 2.500 64.917 62.300 0.195 0.000 1.027 78 V CB -0.297 31.582 31.823 0.094 0.000 0.646 78 V HN 0.432 nan 8.190 nan 0.000 0.447 79 E N -0.246 120.015 120.200 0.101 0.000 2.077 79 E HA -0.260 4.086 4.350 -0.005 0.000 0.193 79 E C 1.873 178.510 176.600 0.062 0.000 0.989 79 E CA 1.565 58.003 56.400 0.063 0.000 0.800 79 E CB -0.092 29.623 29.700 0.025 0.000 0.746 79 E HN 0.605 nan 8.360 nan 0.000 0.452 80 D N -0.402 120.036 120.400 0.064 0.000 2.117 80 D HA -0.158 4.479 4.640 -0.005 0.000 0.197 80 D C 1.603 177.828 176.300 -0.125 0.000 0.987 80 D CA 0.953 54.928 54.000 -0.042 0.000 0.829 80 D CB -0.271 40.490 40.800 -0.065 0.000 0.961 80 D HN 0.239 nan 8.370 nan 0.000 0.460 81 F N 1.177 121.156 119.950 0.049 0.000 2.259 81 F HA 0.022 4.546 4.527 -0.005 0.000 0.298 81 F C 2.438 178.239 175.800 0.003 0.000 1.088 81 F CA 0.702 58.713 58.000 0.019 0.000 1.358 81 F CB -0.464 38.545 39.000 0.016 0.000 1.040 81 F HN -0.099 nan 8.300 nan 0.000 0.505 82 A N 0.560 123.480 122.820 0.167 0.000 1.902 82 A HA -0.192 4.125 4.320 -0.005 0.000 0.217 82 A C 2.364 179.975 177.584 0.044 0.000 1.181 82 A CA 2.454 54.542 52.037 0.084 0.000 0.623 82 A CB -1.209 17.827 19.000 0.061 0.000 0.818 82 A HN 0.298 nan 8.150 nan 0.000 0.443 83 K N -0.515 119.900 120.400 0.025 0.000 2.057 83 K HA 0.195 4.512 4.320 -0.005 0.000 0.207 83 K C 2.300 178.895 176.600 -0.009 0.000 1.049 83 K CA 1.863 58.150 56.287 -0.000 0.000 0.931 83 K CB -1.399 31.092 32.500 -0.015 0.000 0.714 83 K HN 0.973 nan 8.250 nan 0.000 0.440 84 A N -0.798 122.009 122.820 -0.022 0.000 2.121 84 A HA 0.376 4.692 4.320 -0.005 0.000 0.218 84 A C 2.030 179.621 177.584 0.011 0.000 1.154 84 A CA 1.621 53.643 52.037 -0.026 0.000 0.679 84 A CB -0.455 18.500 19.000 -0.075 0.000 0.795 84 A HN 1.672 nan 8.150 nan 0.000 0.458 85 G N -2.774 106.043 108.800 0.028 0.000 2.148 85 G HA2 0.242 4.199 3.960 -0.005 0.000 0.157 85 G HA3 0.242 4.199 3.960 -0.005 0.000 0.157 85 G C 0.258 175.175 174.900 0.028 0.000 1.012 85 G CA 0.030 45.144 45.100 0.023 0.000 0.677 85 G HN 1.440 nan 8.290 nan 0.000 0.506 86 A N 0.141 122.997 122.820 0.059 0.000 2.511 86 A HA 0.538 4.855 4.320 -0.005 0.000 0.242 86 A C 1.102 178.675 177.584 -0.018 0.000 1.069 86 A CA 0.988 53.044 52.037 0.032 0.000 0.763 86 A CB 0.336 19.382 19.000 0.077 0.000 1.001 86 A HN 0.217 nan 8.150 nan 0.000 0.498 87 D N 1.038 121.392 120.400 -0.077 0.000 2.394 87 D HA 0.162 4.798 4.640 -0.005 0.000 0.226 87 D C 0.189 176.400 176.300 -0.148 0.000 0.990 87 D CA 1.041 54.971 54.000 -0.116 0.000 0.902 87 D CB 0.266 40.964 40.800 -0.171 0.000 1.038 87 D HN 0.559 nan 8.370 nan 0.000 0.499 88 I N 1.505 121.959 120.570 -0.193 0.000 2.433 88 I HA 0.341 4.507 4.170 -0.005 0.000 0.292 88 I C -0.568 175.478 176.117 -0.118 0.000 1.001 88 I CA -0.610 60.582 61.300 -0.181 0.000 1.119 88 I CB 2.623 40.440 38.000 -0.306 0.000 1.289 88 I HN -0.320 nan 8.210 nan 0.000 0.438 89 I N 5.225 125.748 120.570 -0.077 0.000 2.410 89 I HA 0.249 4.416 4.170 -0.005 0.000 0.286 89 I C -0.137 175.949 176.117 -0.051 0.000 1.009 89 I CA -0.289 60.967 61.300 -0.073 0.000 1.111 89 I CB 1.842 39.817 38.000 -0.042 0.000 1.262 89 I HN 0.577 nan 8.210 nan 0.000 0.443 90 S N 6.465 122.141 115.700 -0.040 0.000 2.475 90 S HA 0.832 5.299 4.470 -0.005 0.000 0.298 90 S C -0.414 174.190 174.600 0.007 0.000 1.119 90 S CA -0.631 57.561 58.200 -0.013 0.000 1.085 90 S CB 1.889 65.083 63.200 -0.010 0.000 1.028 90 S HN 0.461 nan 8.310 nan 0.000 0.489 91 V N -0.058 119.843 119.914 -0.022 0.000 3.001 91 V HA 0.614 4.730 4.120 -0.005 0.000 0.314 91 V C -0.441 175.610 176.094 -0.072 0.000 1.099 91 V CA -0.990 61.299 62.300 -0.017 0.000 0.989 91 V CB 1.380 33.196 31.823 -0.012 0.000 1.040 91 V HN 1.003 nan 8.190 nan 0.000 0.434 92 H N 1.113 120.115 119.070 -0.113 0.000 2.562 92 H HA 0.336 4.889 4.556 -0.006 0.000 0.352 92 H C 1.003 176.316 175.328 -0.024 0.000 1.125 92 H CA 0.704 56.699 56.048 -0.089 0.000 1.379 92 H CB 2.383 31.989 29.762 -0.260 0.000 1.464 92 H HN 0.805 nan 8.280 nan 0.000 0.563 93 V N 0.705 120.658 119.914 0.065 0.000 3.235 93 V HA 0.038 4.155 4.120 -0.005 0.000 0.259 93 V C 0.457 176.596 176.094 0.075 0.000 1.133 93 V CA 0.391 62.747 62.300 0.093 0.000 1.128 93 V CB -0.227 31.640 31.823 0.074 0.000 0.757 93 V HN 0.478 nan 8.190 nan 0.000 0.469 94 E N 0.817 121.041 120.200 0.039 0.000 2.415 94 E HA 0.125 4.472 4.350 -0.005 0.000 0.262 94 E C 0.922 177.643 176.600 0.202 0.000 1.038 94 E CA 0.184 56.569 56.400 -0.024 0.000 0.921 94 E CB 0.160 29.918 29.700 0.097 0.000 0.950 94 E HN 0.412 nan 8.360 nan 0.000 0.438 95 H N 1.381 120.542 119.070 0.151 0.000 2.524 95 H HA -0.052 4.501 4.556 -0.005 0.000 0.282 95 H C 1.117 176.508 175.328 0.105 0.000 1.016 95 H CA 1.200 57.332 56.048 0.139 0.000 1.270 95 H CB -0.346 29.508 29.762 0.154 0.000 1.394 95 H HN 0.595 nan 8.280 nan 0.000 0.568 96 N N -0.250 118.597 118.700 0.245 0.000 2.494 96 N HA 0.036 4.773 4.740 -0.005 0.000 0.182 96 N C 1.604 177.261 175.510 0.245 0.000 1.076 96 N CA 0.735 53.907 53.050 0.203 0.000 0.908 96 N CB 0.306 38.875 38.487 0.138 0.000 0.967 96 N HN 0.161 nan 8.380 nan 0.000 0.449 97 A N 0.396 123.367 122.820 0.250 0.000 1.997 97 A HA 0.309 4.626 4.320 -0.005 0.000 0.214 97 A C 0.847 178.438 177.584 0.013 0.000 1.458 97 A CA 0.082 52.160 52.037 0.069 0.000 0.692 97 A CB -0.019 18.895 19.000 -0.142 0.000 1.145 97 A HN 0.194 nan 8.150 nan 0.000 0.515 98 S N 1.421 117.149 115.700 0.047 0.000 2.488 98 S HA 0.383 4.850 4.470 -0.005 0.000 0.310 98 S C -1.979 172.611 174.600 -0.017 0.000 1.093 98 S CA -1.161 57.026 58.200 -0.022 0.000 1.129 98 S CB 1.379 64.612 63.200 0.054 0.000 0.989 98 S HN 0.344 nan 8.310 nan 0.000 0.479 99 P HA -0.142 nan 4.420 nan 0.000 0.216 99 P C 0.092 177.281 177.300 -0.186 0.000 1.150 99 P CA 1.422 64.344 63.100 -0.296 0.000 0.843 99 P CB -0.159 31.308 31.700 -0.387 0.000 0.787 100 H N -2.549 116.557 119.070 0.061 0.000 2.514 100 H HA 0.280 4.834 4.556 -0.005 0.000 0.226 100 H C 0.895 176.286 175.328 0.105 0.000 1.421 100 H CA -0.713 55.378 56.048 0.072 0.000 1.394 100 H CB 0.031 29.821 29.762 0.047 0.000 1.701 100 H HN -0.139 nan 8.280 nan 0.000 0.515 101 L N 1.198 122.533 121.223 0.188 0.000 2.043 101 L HA -0.226 4.110 4.340 -0.005 0.000 0.212 101 L C 2.545 179.525 176.870 0.184 0.000 1.075 101 L CA 2.021 56.966 54.840 0.175 0.000 0.752 101 L CB -0.819 41.358 42.059 0.196 0.000 0.891 101 L HN 0.641 nan 8.230 nan 0.000 0.432 102 H N -0.172 118.976 119.070 0.131 0.000 2.353 102 H HA -0.179 4.374 4.556 -0.005 0.000 0.300 102 H C 2.263 177.643 175.328 0.087 0.000 1.090 102 H CA 2.208 58.317 56.048 0.102 0.000 1.327 102 H CB 0.293 30.108 29.762 0.090 0.000 1.383 102 H HN 0.397 nan 8.280 nan 0.000 0.508 103 R N 0.389 121.023 120.500 0.224 0.000 2.073 103 R HA -0.099 4.238 4.340 -0.005 0.000 0.234 103 R C 2.602 178.945 176.300 0.073 0.000 1.134 103 R CA 1.880 58.061 56.100 0.134 0.000 0.952 103 R CB -1.698 28.662 30.300 0.099 0.000 0.850 103 R HN 0.508 nan 8.270 nan 0.000 0.433 104 T N 1.537 116.162 114.554 0.119 0.000 2.746 104 T HA -0.044 4.303 4.350 -0.005 0.000 0.267 104 T C 2.151 176.862 174.700 0.018 0.000 1.039 104 T CA 1.460 63.607 62.100 0.078 0.000 1.142 104 T CB -0.291 68.634 68.868 0.095 0.000 0.866 104 T HN 0.350 nan 8.240 nan 0.000 0.444 105 L N 0.412 121.626 121.223 -0.015 0.000 2.046 105 L HA -0.119 4.218 4.340 -0.005 0.000 0.208 105 L C 2.890 179.710 176.870 -0.084 0.000 1.077 105 L CA 0.957 55.765 54.840 -0.054 0.000 0.747 105 L CB -0.803 41.207 42.059 -0.081 0.000 0.896 105 L HN 0.372 nan 8.230 nan 0.000 0.432 106 C N -0.849 118.370 119.300 -0.136 0.000 2.440 106 C HA -0.162 4.295 4.460 -0.005 0.000 0.278 106 C C 2.881 177.849 174.990 -0.036 0.000 1.295 106 C CA 0.609 59.565 59.018 -0.104 0.000 1.738 106 C CB -0.708 26.961 27.740 -0.119 0.000 1.987 106 C HN 0.554 nan 8.230 nan 0.000 0.492 107 Q N 0.610 120.401 119.800 -0.015 0.000 2.077 107 Q HA -0.205 4.132 4.340 -0.005 0.000 0.206 107 Q C 2.052 178.054 176.000 0.003 0.000 0.989 107 Q CA 1.846 57.650 55.803 0.002 0.000 0.853 107 Q CB -0.177 28.572 28.738 0.017 0.000 0.907 107 Q HN 0.674 nan 8.270 nan 0.000 0.418 108 I N -0.057 120.514 120.570 0.001 0.000 2.252 108 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 108 I C 2.482 178.597 176.117 -0.002 0.000 1.102 108 I CA 1.125 62.428 61.300 0.004 0.000 1.385 108 I CB -0.173 37.826 38.000 -0.000 0.000 1.064 108 I HN 0.140 nan 8.210 nan 0.000 0.414 109 R N 0.503 120.996 120.500 -0.011 0.000 2.115 109 R HA -0.146 4.191 4.340 -0.005 0.000 0.230 109 R C 2.087 178.385 176.300 -0.004 0.000 1.111 109 R CA 1.053 57.147 56.100 -0.009 0.000 0.976 109 R CB -0.183 30.107 30.300 -0.017 0.000 0.870 109 R HN 0.366 nan 8.270 nan 0.000 0.445 110 E N 0.370 120.568 120.200 -0.003 0.000 2.204 110 E HA -0.119 4.228 4.350 -0.005 0.000 0.194 110 E C 1.185 177.787 176.600 0.004 0.000 0.989 110 E CA 0.719 57.119 56.400 0.001 0.000 0.824 110 E CB 0.125 29.826 29.700 0.002 0.000 0.756 110 E HN 0.289 nan 8.360 nan 0.000 0.477 111 L N -0.738 120.488 121.223 0.005 0.000 2.591 111 L HA 0.158 4.495 4.340 -0.005 0.000 0.228 111 L C 1.200 178.074 176.870 0.006 0.000 1.133 111 L CA 0.272 55.117 54.840 0.008 0.000 0.880 111 L CB 0.217 42.285 42.059 0.015 0.000 1.033 111 L HN 0.256 nan 8.230 nan 0.000 0.450 112 G N -0.168 108.634 108.800 0.004 0.000 2.143 112 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.248 112 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.248 112 G C 0.211 175.110 174.900 -0.002 0.000 0.991 112 G CA 0.031 45.133 45.100 0.002 0.000 0.689 112 G HN 0.178 nan 8.290 nan 0.000 0.522 113 K N -0.339 120.059 120.400 -0.004 0.000 2.245 113 K HA 0.628 4.945 4.320 -0.005 0.000 0.234 113 K C 0.252 176.842 176.600 -0.015 0.000 1.021 113 K CA -0.881 55.397 56.287 -0.014 0.000 0.898 113 K CB 0.832 33.326 32.500 -0.011 0.000 1.163 113 K HN 0.030 nan 8.250 nan 0.000 0.459 114 K N 0.934 121.316 120.400 -0.031 0.000 2.201 114 K HA 0.420 4.737 4.320 -0.005 0.000 0.278 114 K C -0.459 176.129 176.600 -0.021 0.000 1.027 114 K CA -0.459 55.817 56.287 -0.018 0.000 0.909 114 K CB 1.488 33.969 32.500 -0.032 0.000 1.062 114 K HN 0.688 nan 8.250 nan 0.000 0.465 115 A N 2.177 124.995 122.820 -0.003 0.000 2.290 115 A HA 0.653 4.970 4.320 -0.005 0.000 0.310 115 A C 0.259 177.849 177.584 0.010 0.000 1.202 115 A CA -0.440 51.594 52.037 -0.005 0.000 0.837 115 A CB 0.881 19.874 19.000 -0.011 0.000 1.139 115 A HN 0.668 nan 8.150 nan 0.000 0.509 116 G N 0.350 109.150 108.800 0.000 0.000 2.416 116 G HA2 0.672 4.629 3.960 -0.005 0.000 0.329 116 G HA3 0.672 4.629 3.960 -0.005 0.000 0.329 116 G C -0.392 174.499 174.900 -0.014 0.000 1.173 116 G CA 0.086 45.190 45.100 0.006 0.000 0.929 116 G HN 1.354 nan 8.290 nan 0.000 0.475 117 A N 0.889 123.700 122.820 -0.016 0.000 2.337 117 A HA 0.801 5.118 4.320 -0.005 0.000 0.329 117 A C -0.687 176.833 177.584 -0.107 0.000 1.146 117 A CA -0.556 51.457 52.037 -0.040 0.000 0.800 117 A CB 1.768 20.771 19.000 0.006 0.000 1.220 117 A HN 1.007 nan 8.150 nan 0.000 0.472 118 V N 2.600 122.382 119.914 -0.221 0.000 2.588 118 V HA 0.478 4.595 4.120 -0.005 0.000 0.304 118 V C -1.016 174.878 176.094 -0.334 0.000 1.042 118 V CA -0.467 61.603 62.300 -0.383 0.000 0.877 118 V CB 1.437 32.785 31.823 -0.792 0.000 0.996 118 V HN 0.729 nan 8.190 nan 0.000 0.425 119 L N 4.267 125.377 121.223 -0.187 0.000 2.313 119 L HA 0.537 4.874 4.340 -0.005 0.000 0.283 119 L C 0.328 177.197 176.870 -0.000 0.000 1.013 119 L CA -0.204 54.586 54.840 -0.083 0.000 0.816 119 L CB 1.437 43.456 42.059 -0.066 0.000 1.236 119 L HN 0.533 nan 8.230 nan 0.000 0.419 120 N N 3.983 122.742 118.700 0.098 0.000 2.371 120 N HA 0.111 4.848 4.740 -0.005 0.000 0.243 120 N C -1.654 173.852 175.510 -0.007 0.000 1.287 120 N CA -1.333 51.774 53.050 0.094 0.000 0.911 120 N CB 0.487 39.023 38.487 0.082 0.000 1.142 120 N HN 0.305 nan 8.380 nan 0.000 0.451 121 P HA -0.171 nan 4.420 nan 0.000 0.216 121 P C 1.133 178.395 177.300 -0.063 0.000 1.154 121 P CA 1.830 64.891 63.100 -0.064 0.000 0.865 121 P CB 0.102 31.753 31.700 -0.081 0.000 0.789 122 S N -2.966 112.698 115.700 -0.060 0.000 2.489 122 S HA -0.003 4.464 4.470 -0.005 0.000 0.228 122 S C 0.911 175.478 174.600 -0.055 0.000 0.995 122 S CA 0.498 58.665 58.200 -0.056 0.000 0.934 122 S CB -1.420 61.746 63.200 -0.057 0.000 0.771 122 S HN 0.029 nan 8.310 nan 0.000 0.522 123 T N 5.589 120.095 114.554 -0.081 0.000 2.814 123 T HA 0.386 4.733 4.350 -0.005 0.000 0.297 123 T C -2.379 172.300 174.700 -0.035 0.000 0.956 123 T CA -1.049 60.974 62.100 -0.129 0.000 1.123 123 T CB 1.135 69.855 68.868 -0.246 0.000 0.902 123 T HN 0.329 nan 8.240 nan 0.000 0.528 124 P HA 0.289 nan 4.420 nan 0.000 0.278 124 P C 0.534 177.950 177.300 0.193 0.000 1.258 124 P CA -0.607 62.569 63.100 0.126 0.000 0.811 124 P CB 1.019 32.816 31.700 0.161 0.000 1.063 125 L N 0.462 121.758 121.223 0.121 0.000 2.478 125 L HA -0.107 4.230 4.340 -0.005 0.000 0.223 125 L C 1.710 178.647 176.870 0.112 0.000 1.140 125 L CA 1.016 55.917 54.840 0.102 0.000 0.842 125 L CB -0.896 41.191 42.059 0.046 0.000 0.953 125 L HN 0.385 nan 8.230 nan 0.000 0.452 126 D N -0.254 120.216 120.400 0.117 0.000 2.263 126 D HA -0.255 4.382 4.640 -0.005 0.000 0.208 126 D C 1.772 178.083 176.300 0.018 0.000 0.971 126 D CA 1.165 55.184 54.000 0.032 0.000 0.867 126 D CB -0.586 40.202 40.800 -0.020 0.000 0.929 126 D HN 0.238 nan 8.370 nan 0.000 0.492 127 F N 0.211 120.182 119.950 0.036 0.000 2.408 127 F HA 0.099 4.622 4.527 -0.006 0.000 0.300 127 F C 1.919 177.761 175.800 0.070 0.000 1.090 127 F CA 0.701 58.739 58.000 0.063 0.000 1.427 127 F CB -0.096 38.926 39.000 0.037 0.000 1.070 127 F HN -0.019 nan 8.300 nan 0.000 0.549 128 L N -1.000 120.327 121.223 0.173 0.000 2.693 128 L HA 0.107 4.444 4.340 -0.005 0.000 0.235 128 L C 1.885 178.753 176.870 -0.004 0.000 1.127 128 L CA 0.025 54.923 54.840 0.097 0.000 0.914 128 L CB -0.233 41.867 42.059 0.068 0.000 1.193 128 L HN -0.055 nan 8.230 nan 0.000 0.502 129 E N 0.386 120.528 120.200 -0.095 0.000 2.209 129 E HA -0.174 4.173 4.350 -0.005 0.000 0.196 129 E C 0.923 177.132 176.600 -0.652 0.000 0.993 129 E CA 1.572 57.736 56.400 -0.393 0.000 0.819 129 E CB 0.102 29.472 29.700 -0.551 0.000 0.745 129 E HN 0.585 nan 8.360 nan 0.000 0.477 130 Y N -1.290 119.040 120.300 0.051 0.000 2.500 130 Y HA 0.045 4.591 4.550 -0.006 0.000 0.246 130 Y C 1.616 177.580 175.900 0.106 0.000 1.146 130 Y CA -0.145 57.989 58.100 0.057 0.000 1.230 130 Y CB 0.940 39.420 38.460 0.032 0.000 1.214 130 Y HN -0.083 nan 8.280 nan 0.000 0.526 131 V N -4.078 115.943 119.914 0.179 0.000 3.477 131 V HA 0.136 4.253 4.120 -0.005 0.000 0.297 131 V C 1.350 177.505 176.094 0.101 0.000 1.433 131 V CA 0.061 62.474 62.300 0.189 0.000 1.052 131 V CB -0.338 31.597 31.823 0.187 0.000 0.895 131 V HN 0.297 nan 8.190 nan 0.000 0.438 132 L N 0.525 121.784 121.223 0.060 0.000 2.079 132 L HA -0.033 4.304 4.340 -0.005 0.000 0.210 132 L C -0.058 176.833 176.870 0.035 0.000 1.081 132 L CA 1.992 56.853 54.840 0.034 0.000 0.752 132 L CB -1.522 40.542 42.059 0.008 0.000 0.896 132 L HN 0.384 nan 8.230 nan 0.000 0.433 133 P HA -0.124 nan 4.420 nan 0.000 0.225 133 P C 1.158 178.479 177.300 0.035 0.000 1.148 133 P CA 1.025 64.150 63.100 0.042 0.000 0.779 133 P CB 0.012 31.747 31.700 0.060 0.000 0.780 134 V N -5.852 114.080 119.914 0.031 0.000 3.319 134 V HA 0.268 4.385 4.120 -0.005 0.000 0.317 134 V C 0.123 176.214 176.094 -0.006 0.000 1.411 134 V CA -0.513 61.781 62.300 -0.009 0.000 1.112 134 V CB -1.251 30.516 31.823 -0.093 0.000 1.031 134 V HN -0.097 nan 8.190 nan 0.000 0.448 135 C N 2.087 121.399 119.300 0.019 0.000 2.265 135 C HA 0.460 4.917 4.460 -0.005 0.000 0.332 135 C C 1.437 176.453 174.990 0.045 0.000 1.248 135 C CA -0.348 58.688 59.018 0.030 0.000 1.727 135 C CB 0.152 27.915 27.740 0.039 0.000 2.348 135 C HN 0.547 nan 8.230 nan 0.000 0.519 136 D N 1.219 121.656 120.400 0.062 0.000 2.234 136 D HA 0.045 4.682 4.640 -0.005 0.000 0.205 136 D C 0.231 176.652 176.300 0.201 0.000 0.962 136 D CA 1.051 55.117 54.000 0.109 0.000 0.855 136 D CB 0.540 41.407 40.800 0.112 0.000 0.951 136 D HN 0.526 nan 8.370 nan 0.000 0.500 137 L N 0.367 121.692 121.223 0.170 0.000 2.505 137 L HA 0.325 4.662 4.340 -0.005 0.000 0.259 137 L C -2.004 174.939 176.870 0.122 0.000 0.952 137 L CA -0.655 54.324 54.840 0.230 0.000 0.840 137 L CB 2.542 44.742 42.059 0.235 0.000 1.358 137 L HN -0.330 nan 8.230 nan 0.000 0.409 138 I N 4.871 125.512 120.570 0.118 0.000 2.436 138 I HA 0.369 4.536 4.170 -0.005 0.000 0.289 138 I C -0.873 175.264 176.117 0.034 0.000 1.010 138 I CA -0.595 60.735 61.300 0.051 0.000 1.098 138 I CB 1.711 39.736 38.000 0.042 0.000 1.266 138 I HN 0.450 nan 8.210 nan 0.000 0.434 139 L N 7.801 129.001 121.223 -0.038 0.000 2.280 139 L HA 0.512 4.849 4.340 -0.005 0.000 0.287 139 L C -0.669 176.141 176.870 -0.101 0.000 1.023 139 L CA -0.127 54.663 54.840 -0.084 0.000 0.819 139 L CB 0.719 42.666 42.059 -0.185 0.000 1.212 139 L HN 0.240 nan 8.230 nan 0.000 0.420 140 I N 6.567 127.103 120.570 -0.056 0.000 2.291 140 I HA 0.217 4.383 4.170 -0.005 0.000 0.292 140 I C 0.151 176.239 176.117 -0.049 0.000 1.064 140 I CA -0.334 60.938 61.300 -0.046 0.000 1.269 140 I CB 0.881 38.871 38.000 -0.015 0.000 1.418 140 I HN 0.579 nan 8.210 nan 0.000 0.485 141 M N 5.356 124.925 119.600 -0.052 0.000 2.219 141 M HA 0.065 4.542 4.480 -0.005 0.000 0.353 141 M C 1.088 177.356 176.300 -0.053 0.000 1.304 141 M CA 0.316 55.600 55.300 -0.026 0.000 1.115 141 M CB 0.508 33.129 32.600 0.035 0.000 1.664 141 M HN 0.627 nan 8.290 nan 0.000 0.459 142 S N 1.403 117.068 115.700 -0.058 0.000 2.629 142 S HA 0.410 4.877 4.470 -0.005 0.000 0.236 142 S C 0.169 174.669 174.600 -0.166 0.000 1.010 142 S CA -0.432 57.658 58.200 -0.183 0.000 0.981 142 S CB -0.352 62.755 63.200 -0.156 0.000 0.919 142 S HN 0.615 nan 8.310 nan 0.000 0.514 143 V N -1.828 118.050 119.914 -0.059 0.000 3.181 143 V HA 0.664 4.781 4.120 -0.005 0.000 0.308 143 V C -1.204 174.885 176.094 -0.008 0.000 1.214 143 V CA -1.212 61.066 62.300 -0.036 0.000 1.053 143 V CB 1.536 33.364 31.823 0.008 0.000 1.069 143 V HN 0.158 nan 8.190 nan 0.000 0.441 151 S N 0.755 116.477 115.700 0.037 0.000 2.565 151 S HA 0.829 5.296 4.470 -0.005 0.000 0.290 151 S C -0.120 174.526 174.600 0.077 0.000 1.150 151 S CA -0.420 57.819 58.200 0.064 0.000 1.058 151 S CB 0.707 63.939 63.200 0.053 0.000 1.032 151 S HN 1.605 nan 8.310 nan 0.000 0.510 152 F N 3.516 123.447 119.950 -0.033 0.000 2.612 152 F HA 0.241 4.765 4.527 -0.006 0.000 0.389 152 F C 0.076 175.850 175.800 -0.043 0.000 1.055 152 F CA -0.238 57.733 58.000 -0.048 0.000 1.232 152 F CB -0.027 38.928 39.000 -0.074 0.000 1.044 152 F HN 0.509 nan 8.300 nan 0.000 0.560 153 I N 9.890 130.041 120.570 -0.699 0.000 2.363 153 I HA 0.096 4.263 4.170 -0.005 0.000 0.292 153 I C -1.463 174.238 176.117 -0.692 0.000 1.075 153 I CA -1.587 59.405 61.300 -0.512 0.000 1.333 153 I CB 0.873 38.650 38.000 -0.371 0.000 1.415 153 I HN 0.552 nan 8.210 nan 0.000 0.502 154 P HA -0.132 nan 4.420 nan 0.000 0.220 154 P C 0.930 178.162 177.300 -0.113 0.000 1.148 154 P CA 1.005 64.041 63.100 -0.106 0.000 0.803 154 P CB 0.247 31.958 31.700 0.018 0.000 0.782 155 E N -0.568 119.547 120.200 -0.143 0.000 2.338 155 E HA -0.101 4.246 4.350 -0.005 0.000 0.197 155 E C 1.739 178.278 176.600 -0.101 0.000 1.007 155 E CA 0.660 57.004 56.400 -0.093 0.000 0.849 155 E CB -1.000 28.651 29.700 -0.080 0.000 0.774 155 E HN 0.224 nan 8.360 nan 0.000 0.506 156 V N -1.757 118.049 119.914 -0.180 0.000 3.380 156 V HA -0.042 4.075 4.120 -0.005 0.000 0.268 156 V C 1.696 177.773 176.094 -0.029 0.000 1.168 156 V CA 0.758 62.982 62.300 -0.126 0.000 1.156 156 V CB -0.516 31.195 31.823 -0.186 0.000 0.785 156 V HN 0.176 nan 8.190 nan 0.000 0.487 157 L N 0.196 121.431 121.223 0.020 0.000 2.017 157 L HA -0.027 4.310 4.340 -0.005 0.000 0.208 157 L C 0.313 177.201 176.870 0.031 0.000 1.073 157 L CA 1.993 56.874 54.840 0.068 0.000 0.745 157 L CB -1.820 40.289 42.059 0.084 0.000 0.894 157 L HN 0.358 nan 8.230 nan 0.000 0.432 158 P HA -0.197 nan 4.420 nan 0.000 0.218 158 P C 1.373 178.678 177.300 0.008 0.000 1.148 158 P CA 1.327 64.434 63.100 0.011 0.000 0.822 158 P CB 0.005 31.709 31.700 0.006 0.000 0.784 159 K N -0.205 120.196 120.400 0.002 0.000 2.057 159 K HA -0.107 4.210 4.320 -0.005 0.000 0.207 159 K C 1.964 178.569 176.600 0.009 0.000 1.049 159 K CA 1.231 57.519 56.287 0.002 0.000 0.931 159 K CB -0.480 32.013 32.500 -0.010 0.000 0.714 159 K HN 0.082 nan 8.250 nan 0.000 0.440 160 I N 0.409 120.988 120.570 0.015 0.000 2.252 160 I HA -0.249 3.918 4.170 -0.005 0.000 0.245 160 I C 2.409 178.535 176.117 0.017 0.000 1.102 160 I CA 1.053 62.365 61.300 0.020 0.000 1.385 160 I CB -0.184 37.835 38.000 0.031 0.000 1.064 160 I HN 0.126 nan 8.210 nan 0.000 0.414 161 R N 0.792 121.302 120.500 0.017 0.000 2.081 161 R HA -0.140 4.197 4.340 -0.005 0.000 0.235 161 R C 2.443 178.749 176.300 0.010 0.000 1.131 161 R CA 1.581 57.689 56.100 0.014 0.000 0.960 161 R CB -0.470 29.839 30.300 0.016 0.000 0.856 161 R HN 0.370 nan 8.270 nan 0.000 0.436 162 A N 1.063 123.888 122.820 0.009 0.000 1.930 162 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 162 A C 2.047 179.633 177.584 0.004 0.000 1.175 162 A CA 0.848 52.888 52.037 0.006 0.000 0.627 162 A CB -0.372 18.632 19.000 0.007 0.000 0.815 162 A HN 0.218 nan 8.150 nan 0.000 0.443 163 L N -0.085 121.142 121.223 0.007 0.000 2.046 163 L HA -0.125 4.211 4.340 -0.005 0.000 0.208 163 L C 2.370 179.242 176.870 0.003 0.000 1.077 163 L CA 2.469 57.313 54.840 0.006 0.000 0.747 163 L CB -0.695 41.371 42.059 0.012 0.000 0.896 163 L HN 0.393 nan 8.230 nan 0.000 0.432 164 R N -0.163 120.340 120.500 0.004 0.000 2.091 164 R HA -0.215 4.122 4.340 -0.005 0.000 0.238 164 R C 2.361 178.657 176.300 -0.005 0.000 1.136 164 R CA 2.110 58.209 56.100 -0.001 0.000 0.959 164 R CB -0.797 29.505 30.300 0.002 0.000 0.856 164 R HN 0.687 nan 8.270 nan 0.000 0.437 165 Q N -0.388 119.410 119.800 -0.003 0.000 2.084 165 Q HA -0.180 4.157 4.340 -0.005 0.000 0.202 165 Q C 2.005 177.998 176.000 -0.012 0.000 0.978 165 Q CA 2.117 57.916 55.803 -0.006 0.000 0.844 165 Q CB -0.099 28.637 28.738 -0.004 0.000 0.898 165 Q HN 0.435 nan 8.270 nan 0.000 0.426 166 M N -0.441 119.151 119.600 -0.013 0.000 2.108 166 M HA -0.248 4.229 4.480 -0.005 0.000 0.261 166 M C 2.452 178.739 176.300 -0.022 0.000 1.066 166 M CA 1.373 56.660 55.300 -0.022 0.000 1.107 166 M CB -0.294 32.292 32.600 -0.024 0.000 1.356 166 M HN 0.415 nan 8.290 nan 0.000 0.406 167 C N 0.407 119.697 119.300 -0.017 0.000 2.429 167 C HA -0.141 4.316 4.460 -0.005 0.000 0.277 167 C C 2.256 177.233 174.990 -0.021 0.000 1.262 167 C CA 0.771 59.778 59.018 -0.019 0.000 1.733 167 C CB -1.050 26.678 27.740 -0.020 0.000 2.010 167 C HN 0.541 nan 8.230 nan 0.000 0.483 168 D N 0.719 121.107 120.400 -0.019 0.000 2.104 168 D HA -0.126 4.510 4.640 -0.005 0.000 0.194 168 D C 2.057 178.348 176.300 -0.016 0.000 0.994 168 D CA 1.225 55.214 54.000 -0.018 0.000 0.830 168 D CB -0.555 40.236 40.800 -0.014 0.000 0.959 168 D HN 0.599 nan 8.370 nan 0.000 0.452 169 E N 0.104 120.294 120.200 -0.016 0.000 2.160 169 E HA -0.128 4.219 4.350 -0.005 0.000 0.195 169 E C 1.810 178.401 176.600 -0.015 0.000 0.991 169 E CA 0.750 57.141 56.400 -0.015 0.000 0.810 169 E CB 0.041 29.730 29.700 -0.018 0.000 0.742 169 E HN 0.210 nan 8.360 nan 0.000 0.466 170 R N -0.729 119.761 120.500 -0.017 0.000 2.334 170 R HA 0.118 4.455 4.340 -0.005 0.000 0.216 170 R C 0.899 177.192 176.300 -0.012 0.000 0.905 170 R CA 0.438 56.529 56.100 -0.014 0.000 1.064 170 R CB 0.702 30.992 30.300 -0.016 0.000 1.046 170 R HN 0.167 nan 8.270 nan 0.000 0.508 171 G N 1.671 110.462 108.800 -0.015 0.000 2.221 171 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.265 171 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.265 171 G C -0.092 174.795 174.900 -0.023 0.000 1.041 171 G CA 0.123 45.212 45.100 -0.018 0.000 0.807 171 G HN 0.162 nan 8.290 nan 0.000 0.502 172 L N -0.941 120.266 121.223 -0.026 0.000 2.334 172 L HA 0.738 5.075 4.340 -0.005 0.000 0.270 172 L C 0.194 177.033 176.870 -0.051 0.000 1.018 172 L CA -0.816 54.004 54.840 -0.033 0.000 0.811 172 L CB 1.893 43.939 42.059 -0.022 0.000 1.271 172 L HN 0.101 nan 8.230 nan 0.000 0.443 173 D N 1.117 121.472 120.400 -0.075 0.000 2.997 173 D HA 0.231 4.868 4.640 -0.005 0.000 0.362 173 D C -2.464 173.728 176.300 -0.180 0.000 1.298 173 D CA -1.105 52.822 54.000 -0.122 0.000 0.756 173 D CB 0.714 41.432 40.800 -0.137 0.000 1.216 173 D HN 0.123 nan 8.370 nan 0.000 0.496 174 P HA 0.159 nan 4.420 nan 0.000 0.274 174 P C -0.037 177.197 177.300 -0.109 0.000 1.246 174 P CA -0.407 62.638 63.100 -0.092 0.000 0.795 174 P CB 0.599 32.306 31.700 0.012 0.000 1.006 175 W N 0.912 122.263 121.300 0.085 0.000 2.295 175 W HA 0.147 4.803 4.660 -0.007 0.000 0.335 175 W C 0.529 177.089 176.519 0.068 0.000 1.351 175 W CA -0.031 57.381 57.345 0.112 0.000 1.273 175 W CB -0.236 29.371 29.460 0.246 0.000 1.214 175 W HN 0.119 nan 8.180 nan 0.000 0.563 176 I N 3.568 124.306 120.570 0.280 0.000 2.371 176 I HA 0.130 4.297 4.170 -0.005 0.000 0.282 176 I C 0.082 176.288 176.117 0.149 0.000 1.031 176 I CA -0.602 60.793 61.300 0.159 0.000 1.180 176 I CB 0.694 38.744 38.000 0.083 0.000 1.336 176 I HN 0.425 nan 8.210 nan 0.000 0.467 177 E N 5.663 125.937 120.200 0.124 0.000 2.231 177 E HA 0.620 4.966 4.350 -0.005 0.000 0.277 177 E C -1.405 175.193 176.600 -0.004 0.000 0.999 177 E CA -0.620 55.811 56.400 0.051 0.000 0.827 177 E CB 1.962 31.704 29.700 0.070 0.000 1.101 177 E HN 0.299 nan 8.360 nan 0.000 0.393 178 V N 3.157 123.050 119.914 -0.036 0.000 2.656 178 V HA 0.341 4.458 4.120 -0.005 0.000 0.307 178 V C -0.940 175.116 176.094 -0.063 0.000 1.051 178 V CA -0.849 61.436 62.300 -0.025 0.000 0.893 178 V CB 1.972 33.812 31.823 0.027 0.000 0.999 178 V HN 0.706 nan 8.190 nan 0.000 0.426 179 D N 2.421 122.792 120.400 -0.049 0.000 2.686 179 D HA 0.669 5.306 4.640 -0.005 0.000 0.249 179 D C -0.298 176.014 176.300 0.020 0.000 1.260 179 D CA 0.255 54.220 54.000 -0.059 0.000 0.910 179 D CB 1.633 42.356 40.800 -0.128 0.000 1.323 179 D HN 1.040 nan 8.370 nan 0.000 0.561 180 G N 1.663 110.499 108.800 0.060 0.000 2.151 180 G HA2 0.505 4.462 3.960 -0.005 0.000 0.183 180 G HA3 0.505 4.462 3.960 -0.005 0.000 0.183 180 G C 0.549 175.547 174.900 0.163 0.000 1.472 180 G CA 0.024 45.178 45.100 0.090 0.000 1.060 180 G HN 1.189 nan 8.290 nan 0.000 0.641 181 G N -0.069 108.797 108.800 0.111 0.000 2.160 181 G HA2 -0.162 3.794 3.960 -0.005 0.000 0.251 181 G HA3 -0.162 3.794 3.960 -0.005 0.000 0.251 181 G C 0.412 175.346 174.900 0.056 0.000 1.008 181 G CA 0.661 45.829 45.100 0.113 0.000 0.724 181 G HN 1.296 nan 8.290 nan 0.000 0.514 182 L N 0.110 121.339 121.223 0.010 0.000 2.307 182 L HA 0.716 5.053 4.340 -0.005 0.000 0.282 182 L C 0.688 177.517 176.870 -0.067 0.000 1.051 182 L CA -0.663 54.129 54.840 -0.081 0.000 0.804 182 L CB 1.444 43.445 42.059 -0.097 0.000 1.197 182 L HN 0.410 nan 8.230 nan 0.000 0.431 183 K N 1.657 122.005 120.400 -0.087 0.000 2.499 183 K HA 0.515 4.832 4.320 -0.005 0.000 0.277 183 K C -2.700 173.872 176.600 -0.046 0.000 1.025 183 K CA -1.729 54.526 56.287 -0.053 0.000 0.900 183 K CB 1.302 33.786 32.500 -0.028 0.000 1.494 183 K HN -0.055 nan 8.250 nan 0.000 0.442 184 P HA -0.225 nan 4.420 nan 0.000 0.218 184 P C 0.741 178.069 177.300 0.047 0.000 1.148 184 P CA 1.536 64.637 63.100 0.002 0.000 0.822 184 P CB -0.087 31.614 31.700 0.001 0.000 0.784 185 N N -0.162 118.567 118.700 0.048 0.000 2.354 185 N HA -0.107 4.630 4.740 -0.005 0.000 0.179 185 N C 0.989 176.621 175.510 0.204 0.000 1.021 185 N CA 1.303 54.419 53.050 0.111 0.000 0.887 185 N CB -0.759 37.774 38.487 0.076 0.000 0.974 185 N HN 0.200 nan 8.380 nan 0.000 0.437 186 N N -0.626 118.081 118.700 0.012 0.000 2.171 186 N HA 0.052 4.789 4.740 -0.005 0.000 0.212 186 N C 0.786 175.968 175.510 -0.546 0.000 1.184 186 N CA 0.092 52.979 53.050 -0.271 0.000 0.888 186 N CB -0.312 37.986 38.487 -0.315 0.000 1.038 186 N HN -0.081 nan 8.380 nan 0.000 0.517 187 T N 0.814 115.211 114.554 -0.262 0.000 2.881 187 T HA -0.078 4.269 4.350 -0.005 0.000 0.270 187 T C 1.345 175.893 174.700 -0.253 0.000 1.068 187 T CA 1.316 63.256 62.100 -0.266 0.000 1.131 187 T CB -0.391 68.402 68.868 -0.126 0.000 0.871 187 T HN 0.553 nan 8.240 nan 0.000 0.479 188 W N 2.005 123.232 121.300 -0.121 0.000 2.331 188 W HA -0.219 4.438 4.660 -0.005 0.000 0.291 188 W C 1.452 177.913 176.519 -0.097 0.000 1.214 188 W CA 0.787 58.077 57.345 -0.092 0.000 1.228 188 W CB -1.048 28.368 29.460 -0.073 0.000 1.135 188 W HN 0.374 nan 8.180 nan 0.000 0.537 189 Q N 1.112 120.263 119.800 -1.081 0.000 2.050 189 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 189 Q C 2.660 178.417 176.000 -0.406 0.000 0.980 189 Q CA 2.778 57.990 55.803 -0.985 0.000 0.840 189 Q CB -0.576 27.442 28.738 -1.199 0.000 0.898 189 Q HN 0.410 nan 8.270 nan 0.000 0.424 190 V N -2.044 117.649 119.914 -0.368 0.000 2.591 190 V HA -0.108 4.009 4.120 -0.005 0.000 0.249 190 V C 2.016 178.065 176.094 -0.075 0.000 1.053 190 V CA 0.915 63.118 62.300 -0.163 0.000 1.068 190 V CB -0.651 31.094 31.823 -0.130 0.000 0.689 190 V HN 0.222 nan 8.190 nan 0.000 0.462 191 L N 0.283 121.466 121.223 -0.066 0.000 2.012 191 L HA -0.156 4.181 4.340 -0.005 0.000 0.210 191 L C 2.966 179.852 176.870 0.027 0.000 1.073 191 L CA 2.407 57.245 54.840 -0.003 0.000 0.748 191 L CB -0.757 41.318 42.059 0.026 0.000 0.891 191 L HN 0.361 nan 8.230 nan 0.000 0.431 192 E N -0.026 120.208 120.200 0.056 0.000 2.153 192 E HA -0.199 4.147 4.350 -0.005 0.000 0.194 192 E C 2.172 178.799 176.600 0.045 0.000 0.988 192 E CA 1.073 57.522 56.400 0.081 0.000 0.811 192 E CB -0.104 29.696 29.700 0.167 0.000 0.746 192 E HN 0.509 nan 8.360 nan 0.000 0.466 193 A N 0.043 122.874 122.820 0.018 0.000 2.119 193 A HA 0.134 4.451 4.320 -0.005 0.000 0.216 193 A C 1.779 179.372 177.584 0.016 0.000 1.152 193 A CA 1.228 53.274 52.037 0.016 0.000 0.708 193 A CB 0.060 19.065 19.000 0.009 0.000 0.805 193 A HN 0.367 nan 8.150 nan 0.000 0.460 194 G N -2.793 106.016 108.800 0.014 0.000 2.273 194 G HA2 0.258 4.215 3.960 -0.005 0.000 0.162 194 G HA3 0.258 4.215 3.960 -0.005 0.000 0.162 194 G C 0.305 175.217 174.900 0.019 0.000 1.006 194 G CA 0.023 45.131 45.100 0.014 0.000 0.704 194 G HN 1.324 nan 8.290 nan 0.000 0.487 195 A N 0.562 123.392 122.820 0.017 0.000 2.407 195 A HA 0.595 4.912 4.320 -0.005 0.000 0.248 195 A C 0.977 178.584 177.584 0.038 0.000 1.082 195 A CA 0.907 52.961 52.037 0.027 0.000 0.785 195 A CB 0.244 19.248 19.000 0.007 0.000 1.020 195 A HN 1.145 nan 8.150 nan 0.000 0.489 196 N N -0.485 118.266 118.700 0.085 0.000 2.143 196 N HA 0.386 5.123 4.740 -0.005 0.000 0.229 196 N C -0.513 175.076 175.510 0.132 0.000 1.294 196 N CA 0.513 53.639 53.050 0.126 0.000 0.883 196 N CB 0.752 39.336 38.487 0.162 0.000 1.148 196 N HN 0.721 nan 8.380 nan 0.000 0.511 197 A N 0.953 123.787 122.820 0.023 0.000 2.411 197 A HA 0.642 4.959 4.320 -0.005 0.000 0.285 197 A C -1.348 176.120 177.584 -0.194 0.000 1.129 197 A CA -0.609 51.293 52.037 -0.226 0.000 0.736 197 A CB 0.772 19.601 19.000 -0.284 0.000 1.186 197 A HN 0.148 nan 8.150 nan 0.000 0.445 198 I N 3.573 123.995 120.570 -0.247 0.000 2.355 198 I HA 0.315 4.482 4.170 -0.005 0.000 0.288 198 I C -0.145 175.854 176.117 -0.197 0.000 0.999 198 I CA -0.708 60.484 61.300 -0.180 0.000 1.163 198 I CB 1.177 39.086 38.000 -0.151 0.000 1.316 198 I HN 0.278 nan 8.210 nan 0.000 0.454 199 V N 5.728 125.531 119.914 -0.186 0.000 2.465 199 V HA 0.736 4.853 4.120 -0.005 0.000 0.279 199 V C 0.493 176.521 176.094 -0.109 0.000 1.045 199 V CA -0.404 61.782 62.300 -0.191 0.000 0.938 199 V CB 1.336 32.937 31.823 -0.371 0.000 0.986 199 V HN 0.901 nan 8.190 nan 0.000 0.467 200 A N 3.450 126.228 122.820 -0.070 0.000 2.422 200 A HA 0.874 5.191 4.320 -0.005 0.000 0.302 200 A C 0.415 178.011 177.584 0.020 0.000 1.041 200 A CA 0.132 52.145 52.037 -0.040 0.000 0.708 200 A CB 1.929 20.881 19.000 -0.080 0.000 1.257 200 A HN 0.870 nan 8.150 nan 0.000 0.414 201 G N 0.244 109.083 108.800 0.066 0.000 2.508 201 G HA2 0.289 4.246 3.960 -0.005 0.000 0.217 201 G HA3 0.289 4.246 3.960 -0.005 0.000 0.217 201 G C 1.648 176.645 174.900 0.162 0.000 2.004 201 G CA 1.095 46.294 45.100 0.165 0.000 0.750 201 G HN 1.383 nan 8.290 nan 0.000 0.730 202 S N 1.369 117.141 115.700 0.120 0.000 2.387 202 S HA -0.055 4.411 4.470 -0.005 0.000 0.230 202 S C 2.517 177.154 174.600 0.063 0.000 1.035 202 S CA 1.905 60.169 58.200 0.106 0.000 1.014 202 S CB -0.680 62.569 63.200 0.081 0.000 0.836 202 S HN 0.808 nan 8.310 nan 0.000 0.466 203 A N 0.760 123.594 122.820 0.023 0.000 2.070 203 A HA 0.135 4.452 4.320 -0.005 0.000 0.220 203 A C 2.256 179.805 177.584 -0.058 0.000 1.159 203 A CA 1.519 53.550 52.037 -0.010 0.000 0.656 203 A CB -0.629 18.357 19.000 -0.023 0.000 0.800 203 A HN 0.481 nan 8.150 nan 0.000 0.453 204 V N -2.364 117.467 119.914 -0.137 0.000 2.490 204 V HA 0.018 4.135 4.120 -0.005 0.000 0.238 204 V C 1.946 177.780 176.094 -0.432 0.000 1.056 204 V CA 1.111 63.199 62.300 -0.353 0.000 1.075 204 V CB -0.754 30.699 31.823 -0.617 0.000 0.746 204 V HN 0.500 nan 8.190 nan 0.000 0.479 205 F N 1.050 120.870 119.950 -0.217 0.000 2.502 205 F HA 0.038 4.561 4.527 -0.006 0.000 0.298 205 F C 1.937 177.783 175.800 0.077 0.000 1.111 205 F CA 0.750 58.635 58.000 -0.192 0.000 1.445 205 F CB -0.320 38.590 39.000 -0.149 0.000 1.081 205 F HN 0.221 nan 8.300 nan 0.000 0.558 206 N N 0.025 118.848 118.700 0.205 0.000 2.280 206 N HA 0.175 4.912 4.740 -0.005 0.000 0.192 206 N C 0.557 176.160 175.510 0.156 0.000 1.109 206 N CA 0.274 53.430 53.050 0.176 0.000 0.855 206 N CB -0.006 38.553 38.487 0.120 0.000 0.974 206 N HN 0.044 nan 8.380 nan 0.000 0.482 207 A N 1.764 124.684 122.820 0.167 0.000 2.386 207 A HA 0.317 4.634 4.320 -0.005 0.000 0.248 207 A C -0.953 176.714 177.584 0.139 0.000 1.082 207 A CA -0.854 51.262 52.037 0.132 0.000 0.789 207 A CB 0.347 19.412 19.000 0.108 0.000 1.025 207 A HN 0.000 nan 8.150 nan 0.000 0.490 208 P HA -0.034 nan 4.420 nan 0.000 0.223 208 P C -0.099 177.190 177.300 -0.018 0.000 1.151 208 P CA 0.921 64.033 63.100 0.020 0.000 0.787 208 P CB 0.175 31.882 31.700 0.012 0.000 0.788 209 N N -0.919 117.791 118.700 0.018 0.000 2.533 209 N HA 0.054 4.791 4.740 -0.005 0.000 0.289 209 N C 0.236 175.807 175.510 0.102 0.000 1.103 209 N CA -0.358 52.687 53.050 -0.008 0.000 0.877 209 N CB 0.935 39.416 38.487 -0.009 0.000 1.419 209 N HN -0.312 nan 8.380 nan 0.000 0.517 210 Y N 1.980 122.241 120.300 -0.064 0.000 2.181 210 Y HA -0.056 4.491 4.550 -0.005 0.000 0.288 210 Y C 2.344 178.184 175.900 -0.100 0.000 1.146 210 Y CA 1.435 59.468 58.100 -0.111 0.000 1.164 210 Y CB -0.925 37.454 38.460 -0.134 0.000 0.982 210 Y HN 0.702 nan 8.280 nan 0.000 0.515 211 A N 0.132 123.009 122.820 0.095 0.000 1.902 211 A HA -0.189 4.127 4.320 -0.005 0.000 0.217 211 A C 2.166 179.755 177.584 0.008 0.000 1.181 211 A CA 1.732 53.787 52.037 0.031 0.000 0.623 211 A CB -0.615 18.395 19.000 0.016 0.000 0.818 211 A HN 0.504 nan 8.150 nan 0.000 0.443 212 E N -0.268 119.939 120.200 0.012 0.000 2.106 212 E HA -0.065 4.281 4.350 -0.005 0.000 0.192 212 E C 2.338 178.935 176.600 -0.006 0.000 0.984 212 E CA 0.808 57.209 56.400 0.001 0.000 0.806 212 E CB -0.277 29.424 29.700 0.003 0.000 0.750 212 E HN 0.613 nan 8.360 nan 0.000 0.458 213 A N 1.398 124.218 122.820 -0.000 0.000 1.877 213 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 213 A C 2.194 179.744 177.584 -0.057 0.000 1.186 213 A CA 1.168 53.190 52.037 -0.026 0.000 0.620 213 A CB -0.638 18.343 19.000 -0.030 0.000 0.822 213 A HN 0.129 nan 8.150 nan 0.000 0.443 214 I N -0.251 120.276 120.570 -0.072 0.000 2.226 214 I HA -0.293 3.874 4.170 -0.005 0.000 0.245 214 I C 2.959 179.036 176.117 -0.068 0.000 1.100 214 I CA 1.121 62.365 61.300 -0.094 0.000 1.374 214 I CB -0.304 37.634 38.000 -0.104 0.000 1.057 214 I HN 0.365 nan 8.210 nan 0.000 0.413 215 A N 0.781 123.574 122.820 -0.045 0.000 1.933 215 A HA -0.108 4.208 4.320 -0.005 0.000 0.218 215 A C 2.438 180.005 177.584 -0.030 0.000 1.175 215 A CA 1.770 53.787 52.037 -0.034 0.000 0.628 215 A CB -1.406 17.581 19.000 -0.022 0.000 0.814 215 A HN 0.464 nan 8.150 nan 0.000 0.444 216 G N -0.564 108.220 108.800 -0.026 0.000 2.422 216 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.218 216 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.218 216 G C 1.486 176.374 174.900 -0.020 0.000 1.146 216 G CA 1.277 46.366 45.100 -0.018 0.000 0.769 216 G HN 0.317 nan 8.290 nan 0.000 0.547 217 V N 0.496 120.386 119.914 -0.041 0.000 2.270 217 V HA -0.115 4.002 4.120 -0.005 0.000 0.245 217 V C 2.757 178.822 176.094 -0.047 0.000 1.043 217 V CA 2.020 64.289 62.300 -0.052 0.000 1.014 217 V CB -0.490 31.283 31.823 -0.083 0.000 0.645 217 V HN 0.383 nan 8.190 nan 0.000 0.447 218 R N 0.538 121.005 120.500 -0.056 0.000 2.091 218 R HA -0.155 4.182 4.340 -0.005 0.000 0.238 218 R C 1.359 177.644 176.300 -0.025 0.000 1.136 218 R CA 1.858 57.926 56.100 -0.053 0.000 0.959 218 R CB -0.128 30.138 30.300 -0.057 0.000 0.856 218 R HN 0.508 nan 8.270 nan 0.000 0.437 219 N N 0.415 119.106 118.700 -0.016 0.000 2.251 219 N HA -0.012 4.725 4.740 -0.005 0.000 0.217 219 N C -0.564 174.954 175.510 0.013 0.000 1.124 219 N CA 0.048 53.096 53.050 -0.003 0.000 0.843 219 N CB 0.979 39.460 38.487 -0.010 0.000 1.024 219 N HN 0.027 nan 8.380 nan 0.000 0.501 220 S N 1.010 116.730 115.700 0.032 0.000 2.546 220 S HA 0.088 4.555 4.470 -0.005 0.000 0.290 220 S C 0.067 174.736 174.600 0.115 0.000 1.290 220 S CA 0.358 58.609 58.200 0.085 0.000 1.069 220 S CB 0.321 63.590 63.200 0.115 0.000 0.846 220 S HN 0.142 nan 8.310 nan 0.000 0.495 221 K N 2.536 122.969 120.400 0.055 0.000 2.435 221 K HA 0.375 4.692 4.320 -0.005 0.000 0.251 221 K C -0.413 175.929 176.600 -0.431 0.000 0.954 221 K CA -0.928 55.319 56.287 -0.067 0.000 0.820 221 K CB 1.185 33.624 32.500 -0.102 0.000 1.292 221 K HN 0.633 nan 8.250 nan 0.000 0.436 222 R N 2.225 122.263 120.500 -0.772 0.000 2.583 222 R HA 0.021 4.358 4.340 -0.005 0.000 0.274 222 R C -2.062 173.768 176.300 -0.784 0.000 0.998 222 R CA -0.795 54.405 56.100 -1.501 0.000 1.081 222 R CB 0.053 29.717 30.300 -1.060 0.000 0.940 222 R HN 0.315 nan 8.270 nan 0.000 0.413 223 P HA 0.074 nan 4.420 nan 0.000 0.268 223 P C -0.803 176.346 177.300 -0.251 0.000 1.205 223 P CA 0.298 63.209 63.100 -0.315 0.000 0.771 223 P CB 0.551 32.135 31.700 -0.194 0.000 0.858 224 E N 2.226 122.325 120.200 -0.169 0.000 2.376 224 E HA 0.492 4.839 4.350 -0.005 0.000 0.266 224 E C -1.284 175.255 176.600 -0.102 0.000 1.009 224 E CA -0.568 55.756 56.400 -0.127 0.000 0.902 224 E CB -1.595 28.050 29.700 -0.092 0.000 0.972 224 E HN 0.677 nan 8.360 nan 0.000 0.439 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 225 P CB 0.000 31.660 31.700 -0.066 0.000 0.726