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 3dhw_1_F DATA FIRST_RESID 6 DATA SEQUENCE MWLLVRGVWE TLAMTFVSGF FGFVIGLPVG VLLYVTRPGQ IIANAKLYRT DATA SEQUENCE VSAIVNIFRS IPFIILLVWM IPFTRVIVGT SIGLQAAIVP LTVGAAPFIA DATA SEQUENCE RMVENALLEI PTGLIEASRA MGATPMQIVR KVLLPEALPG LVNAATITLI DATA SEQUENCE TLVGYSAMGG AVGAGGLGQI GYQYGYIGYN ATVMNTVLVL LVILVYLIQF DATA SEQUENCE AGD 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.389 176.300 0.149 0.000 1.140 6 M CA 0.000 55.363 55.300 0.105 0.000 0.988 6 M CB 0.000 32.695 32.600 0.159 0.000 1.302 7 W N 2.964 124.252 121.300 -0.020 0.000 2.387 7 W HA -0.070 4.591 4.660 0.001 0.000 0.272 7 W C 1.910 178.423 176.519 -0.010 0.000 1.224 7 W CA 2.494 59.830 57.345 -0.016 0.000 1.210 7 W CB -0.734 28.715 29.460 -0.020 0.000 1.125 7 W HN 0.423 nan 8.180 nan 0.000 0.572 8 L N -1.565 119.764 121.223 0.177 0.000 1.994 8 L HA -0.219 4.122 4.340 0.001 0.000 0.208 8 L C 2.252 179.147 176.870 0.042 0.000 1.071 8 L CA 1.419 56.309 54.840 0.084 0.000 0.745 8 L CB -1.666 40.386 42.059 -0.011 0.000 0.892 8 L HN -0.109 nan 8.230 nan 0.000 0.431 9 L N -0.091 121.141 121.223 0.015 0.000 2.046 9 L HA -0.170 4.171 4.340 0.001 0.000 0.208 9 L C 2.676 179.552 176.870 0.009 0.000 1.077 9 L CA 0.815 55.661 54.840 0.009 0.000 0.747 9 L CB -0.563 41.497 42.059 0.002 0.000 0.896 9 L HN 0.109 nan 8.230 nan 0.000 0.432 10 V N -0.186 119.707 119.914 -0.036 0.000 2.407 10 V HA -0.279 3.841 4.120 0.001 0.000 0.248 10 V C 2.606 178.692 176.094 -0.013 0.000 1.055 10 V CA 1.700 63.952 62.300 -0.079 0.000 1.049 10 V CB -0.612 31.052 31.823 -0.265 0.000 0.662 10 V HN 0.416 nan 8.190 nan 0.000 0.455 11 R N 0.085 120.583 120.500 -0.003 0.000 2.081 11 R HA -0.117 4.223 4.340 0.001 0.000 0.235 11 R C 2.477 178.886 176.300 0.182 0.000 1.131 11 R CA 1.486 57.644 56.100 0.097 0.000 0.960 11 R CB -0.832 29.532 30.300 0.107 0.000 0.856 11 R HN 0.596 nan 8.270 nan 0.000 0.436 12 G N 0.418 109.289 108.800 0.119 0.000 2.418 12 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 12 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 12 G C 1.460 176.424 174.900 0.106 0.000 1.158 12 G CA 0.745 45.910 45.100 0.107 0.000 0.771 12 G HN 0.134 nan 8.290 nan 0.000 0.545 13 V N 0.296 120.273 119.914 0.104 0.000 2.343 13 V HA -0.177 3.944 4.120 0.001 0.000 0.247 13 V C 2.283 178.470 176.094 0.155 0.000 1.051 13 V CA 1.813 64.171 62.300 0.098 0.000 1.036 13 V CB -0.640 31.229 31.823 0.076 0.000 0.654 13 V HN 0.677 nan 8.190 nan 0.000 0.451 14 W N 1.281 122.579 121.300 -0.004 0.000 2.354 14 W HA -0.196 4.464 4.660 0.001 0.000 0.315 14 W C 2.264 178.820 176.519 0.061 0.000 1.206 14 W CA 2.015 59.372 57.345 0.021 0.000 1.290 14 W CB -0.057 29.392 29.460 -0.020 0.000 1.152 14 W HN 0.341 nan 8.180 nan 0.000 0.489 15 E N -0.266 119.942 120.200 0.014 0.000 2.072 15 E HA -0.183 4.167 4.350 0.001 0.000 0.191 15 E C 2.083 178.644 176.600 -0.065 0.000 0.985 15 E CA 2.078 58.417 56.400 -0.101 0.000 0.801 15 E CB -0.460 29.260 29.700 0.034 0.000 0.750 15 E HN 0.156 nan 8.360 nan 0.000 0.452 16 T N 1.622 116.172 114.554 -0.007 0.000 2.746 16 T HA -0.120 4.230 4.350 0.001 0.000 0.267 16 T C 1.886 176.571 174.700 -0.025 0.000 1.039 16 T CA 0.813 62.911 62.100 -0.003 0.000 1.142 16 T CB -0.132 68.742 68.868 0.010 0.000 0.866 16 T HN 0.105 nan 8.240 nan 0.000 0.444 17 L N 0.671 121.869 121.223 -0.041 0.000 2.275 17 L HA 0.017 4.357 4.340 0.001 0.000 0.215 17 L C 2.962 179.827 176.870 -0.009 0.000 1.119 17 L CA 0.662 55.461 54.840 -0.068 0.000 0.790 17 L CB -0.635 41.381 42.059 -0.071 0.000 0.919 17 L HN 0.243 nan 8.230 nan 0.000 0.443 18 A N -0.079 122.720 122.820 -0.035 0.000 1.978 18 A HA -0.217 4.104 4.320 0.001 0.000 0.220 18 A C 2.292 179.952 177.584 0.127 0.000 1.170 18 A CA 1.365 53.431 52.037 0.049 0.000 0.636 18 A CB -0.279 18.584 19.000 -0.228 0.000 0.810 18 A HN 0.263 nan 8.150 nan 0.000 0.448 19 M N -0.398 119.228 119.600 0.044 0.000 2.159 19 M HA -0.099 4.382 4.480 0.001 0.000 0.263 19 M C 2.137 178.451 176.300 0.022 0.000 1.063 19 M CA 1.997 57.327 55.300 0.050 0.000 1.110 19 M CB -2.147 30.472 32.600 0.030 0.000 1.374 19 M HN 0.413 nan 8.290 nan 0.000 0.411 20 T N 0.750 115.283 114.554 -0.035 0.000 2.746 20 T HA -0.118 4.232 4.350 0.001 0.000 0.267 20 T C 1.680 176.341 174.700 -0.065 0.000 1.039 20 T CA 1.353 63.385 62.100 -0.113 0.000 1.142 20 T CB -0.416 68.311 68.868 -0.236 0.000 0.866 20 T HN 0.172 nan 8.240 nan 0.000 0.444 21 F N 1.392 121.310 119.950 -0.053 0.000 2.102 21 F HA -0.141 4.386 4.527 0.001 0.000 0.298 21 F C 2.653 178.528 175.800 0.125 0.000 1.105 21 F CA 1.229 59.237 58.000 0.014 0.000 1.239 21 F CB -1.067 37.936 39.000 0.005 0.000 0.991 21 F HN 0.052 nan 8.300 nan 0.000 0.474 22 V N -3.285 116.796 119.914 0.279 0.000 2.358 22 V HA -0.177 3.943 4.120 0.001 0.000 0.246 22 V C 2.104 178.077 176.094 -0.201 0.000 1.047 22 V CA 2.015 64.424 62.300 0.181 0.000 1.035 22 V CB -1.253 30.688 31.823 0.196 0.000 0.658 22 V HN 0.247 nan 8.190 nan 0.000 0.452 23 S N 1.517 117.005 115.700 -0.352 0.000 2.382 23 S HA -0.050 4.421 4.470 0.001 0.000 0.228 23 S C 2.056 176.029 174.600 -1.044 0.000 1.027 23 S CA 1.630 59.238 58.200 -0.987 0.000 0.991 23 S CB -1.012 61.977 63.200 -0.351 0.000 0.823 23 S HN 0.856 nan 8.310 nan 0.000 0.469 24 G N 0.689 109.217 108.800 -0.453 0.000 2.418 24 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 24 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 24 G C 1.096 175.855 174.900 -0.235 0.000 1.158 24 G CA 0.543 45.488 45.100 -0.258 0.000 0.771 24 G HN 0.425 nan 8.290 nan 0.000 0.545 25 F N 1.239 120.983 119.950 -0.343 0.000 2.000 25 F HA -0.122 4.405 4.527 0.001 0.000 0.296 25 F C 2.558 178.241 175.800 -0.195 0.000 1.159 25 F CA 2.379 60.267 58.000 -0.186 0.000 1.183 25 F CB -0.885 38.061 39.000 -0.089 0.000 0.959 25 F HN 0.278 nan 8.300 nan 0.000 0.490 26 F N -0.425 119.636 119.950 0.186 0.000 2.293 26 F HA 0.173 4.701 4.527 0.001 0.000 0.300 26 F C 2.195 177.941 175.800 -0.090 0.000 1.086 26 F CA 0.602 58.618 58.000 0.027 0.000 1.375 26 F CB -1.898 37.084 39.000 -0.030 0.000 1.045 26 F HN -0.029 nan 8.300 nan 0.000 0.516 27 G N 0.253 108.764 108.800 -0.483 0.000 2.440 27 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 27 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 27 G C 1.199 175.802 174.900 -0.495 0.000 1.154 27 G CA 1.134 45.942 45.100 -0.486 0.000 0.767 27 G HN 0.414 nan 8.290 nan 0.000 0.552 28 F N -0.541 119.370 119.950 -0.064 0.000 2.678 28 F HA 0.276 4.803 4.527 0.001 0.000 0.291 28 F C 2.422 178.220 175.800 -0.002 0.000 1.123 28 F CA -0.523 57.456 58.000 -0.036 0.000 1.395 28 F CB -0.135 38.823 39.000 -0.071 0.000 1.121 28 F HN -0.061 nan 8.300 nan 0.000 0.592 29 V N 1.236 121.241 119.914 0.152 0.000 2.343 29 V HA -0.237 3.884 4.120 0.001 0.000 0.247 29 V C 2.075 178.232 176.094 0.105 0.000 1.051 29 V CA 2.330 64.711 62.300 0.136 0.000 1.036 29 V CB -0.477 31.451 31.823 0.174 0.000 0.654 29 V HN 0.448 nan 8.190 nan 0.000 0.451 30 I N -2.298 118.328 120.570 0.093 0.000 4.057 30 I HA 0.425 4.596 4.170 0.001 0.000 0.334 30 I C 1.945 178.080 176.117 0.031 0.000 1.308 30 I CA 1.151 62.481 61.300 0.049 0.000 1.125 30 I CB -0.350 37.664 38.000 0.023 0.000 1.034 30 I HN -0.003 nan 8.210 nan 0.000 0.401 31 G N 1.866 110.697 108.800 0.051 0.000 2.424 31 G HA2 -0.039 3.921 3.960 0.001 0.000 0.214 31 G HA3 -0.039 3.921 3.960 0.001 0.000 0.214 31 G C 1.494 176.442 174.900 0.080 0.000 1.202 31 G CA 0.763 45.894 45.100 0.053 0.000 0.793 31 G HN 0.353 nan 8.290 nan 0.000 0.534 32 L N 1.098 122.392 121.223 0.117 0.000 1.990 32 L HA -0.116 4.225 4.340 0.001 0.000 0.213 32 L C 0.266 177.182 176.870 0.076 0.000 1.072 32 L CA 1.666 56.566 54.840 0.101 0.000 0.755 32 L CB -1.303 40.814 42.059 0.097 0.000 0.889 32 L HN 0.205 nan 8.230 nan 0.000 0.432 33 P HA -0.173 nan 4.420 nan 0.000 0.213 33 P C 1.953 179.271 177.300 0.029 0.000 1.170 33 P CA 1.401 64.522 63.100 0.034 0.000 0.902 33 P CB 0.032 31.745 31.700 0.022 0.000 0.789 34 V N -0.253 119.672 119.914 0.019 0.000 2.343 34 V HA -0.179 3.942 4.120 0.001 0.000 0.247 34 V C 2.570 178.688 176.094 0.040 0.000 1.051 34 V CA 2.445 64.750 62.300 0.010 0.000 1.036 34 V CB -1.990 29.820 31.823 -0.023 0.000 0.654 34 V HN 0.209 nan 8.190 nan 0.000 0.451 35 G N -0.224 108.610 108.800 0.057 0.000 2.485 35 G HA2 -0.208 3.753 3.960 0.001 0.000 0.221 35 G HA3 -0.208 3.753 3.960 0.001 0.000 0.221 35 G C 1.346 176.313 174.900 0.113 0.000 1.115 35 G CA 0.926 46.073 45.100 0.078 0.000 0.751 35 G HN 0.439 nan 8.290 nan 0.000 0.567 36 V N 1.289 121.279 119.914 0.127 0.000 3.494 36 V HA 0.041 4.161 4.120 0.001 0.000 0.272 36 V C 1.890 178.129 176.094 0.241 0.000 1.233 36 V CA 0.572 63.004 62.300 0.219 0.000 1.205 36 V CB -0.560 31.351 31.823 0.147 0.000 0.958 36 V HN 0.390 nan 8.190 nan 0.000 0.495 37 L N -0.937 120.392 121.223 0.177 0.000 2.591 37 L HA 0.049 4.389 4.340 0.001 0.000 0.228 37 L C 2.074 179.085 176.870 0.235 0.000 1.133 37 L CA 0.100 55.051 54.840 0.185 0.000 0.880 37 L CB -0.191 41.948 42.059 0.133 0.000 1.033 37 L HN 0.370 nan 8.230 nan 0.000 0.450 38 L N -0.486 120.864 121.223 0.211 0.000 2.042 38 L HA -0.227 4.113 4.340 0.001 0.000 0.210 38 L C 2.327 179.276 176.870 0.132 0.000 1.076 38 L CA 2.038 56.954 54.840 0.128 0.000 0.749 38 L CB -0.495 41.584 42.059 0.033 0.000 0.893 38 L HN 0.116 nan 8.230 nan 0.000 0.432 39 Y N -1.373 118.953 120.300 0.043 0.000 2.181 39 Y HA -0.237 4.314 4.550 0.001 0.000 0.288 39 Y C 2.506 178.429 175.900 0.038 0.000 1.146 39 Y CA 1.803 59.921 58.100 0.031 0.000 1.164 39 Y CB -0.703 37.775 38.460 0.030 0.000 0.982 39 Y HN 0.001 nan 8.280 nan 0.000 0.515 40 V N -0.185 119.893 119.914 0.274 0.000 2.343 40 V HA -0.328 3.792 4.120 0.001 0.000 0.247 40 V C 2.486 178.689 176.094 0.182 0.000 1.051 40 V CA 2.341 64.765 62.300 0.206 0.000 1.036 40 V CB -1.337 30.609 31.823 0.205 0.000 0.654 40 V HN 0.668 nan 8.190 nan 0.000 0.451 41 T N 0.418 115.066 114.554 0.157 0.000 2.759 41 T HA -0.275 4.075 4.350 0.001 0.000 0.269 41 T C 1.402 175.998 174.700 -0.172 0.000 1.042 41 T CA 1.126 63.131 62.100 -0.159 0.000 1.140 41 T CB -0.662 68.112 68.868 -0.158 0.000 0.864 41 T HN 0.673 nan 8.240 nan 0.000 0.455 42 R N 0.650 121.122 120.500 -0.047 0.000 3.314 42 R HA -0.138 4.203 4.340 0.001 0.000 0.243 42 R C -2.133 174.127 176.300 -0.067 0.000 0.954 42 R CA 0.903 56.983 56.100 -0.034 0.000 0.645 42 R CB -2.814 27.495 30.300 0.016 0.000 1.022 42 R HN 0.366 nan 8.270 nan 0.000 0.468 43 P HA 0.085 nan 4.420 nan 0.000 0.242 43 P C 0.748 178.017 177.300 -0.052 0.000 1.197 43 P CA 1.296 64.345 63.100 -0.085 0.000 0.765 43 P CB 0.713 32.353 31.700 -0.100 0.000 0.936 44 G N -2.236 106.538 108.800 -0.045 0.000 3.078 44 G HA2 0.249 4.210 3.960 0.001 0.000 0.131 44 G HA3 0.249 4.210 3.960 0.001 0.000 0.131 44 G C -0.907 173.978 174.900 -0.025 0.000 1.219 44 G CA -0.197 44.885 45.100 -0.031 0.000 1.319 44 G HN 0.024 nan 8.290 nan 0.000 0.653 45 Q N 0.035 119.814 119.800 -0.036 0.000 2.923 45 Q HA -0.195 4.145 4.340 0.001 0.000 0.275 45 Q C 0.382 176.375 176.000 -0.011 0.000 1.712 45 Q CA 0.329 56.103 55.803 -0.048 0.000 0.361 45 Q CB -0.190 28.498 28.738 -0.084 0.000 1.203 45 Q HN 0.536 nan 8.270 nan 0.000 0.539 46 I N 4.719 125.275 120.570 -0.022 0.000 2.880 46 I HA -0.041 4.130 4.170 0.001 0.000 0.296 46 I C 1.675 177.914 176.117 0.203 0.000 1.220 46 I CA 1.501 62.844 61.300 0.072 0.000 1.435 46 I CB -2.105 35.940 38.000 0.075 0.000 1.339 46 I HN 0.896 nan 8.210 nan 0.000 0.583 47 I N 2.869 123.531 120.570 0.154 0.000 7.190 47 I HA -0.390 3.781 4.170 0.001 0.000 0.127 47 I C 0.797 176.980 176.117 0.110 0.000 1.500 47 I CA 0.633 62.007 61.300 0.124 0.000 2.399 47 I CB -1.323 36.747 38.000 0.117 0.000 2.977 47 I HN 1.128 nan 8.210 nan 0.000 0.271 48 A N 1.441 124.307 122.820 0.076 0.000 2.687 48 A HA -0.231 4.089 4.320 0.001 0.000 0.299 48 A C 1.082 178.700 177.584 0.057 0.000 1.497 48 A CA 1.457 53.534 52.037 0.067 0.000 0.751 48 A CB -2.478 16.582 19.000 0.099 0.000 1.048 48 A HN 1.784 nan 8.150 nan 0.000 0.464 49 N N 0.168 118.893 118.700 0.041 0.000 2.453 49 N HA 0.204 4.944 4.740 0.001 0.000 0.183 49 N C 0.699 176.227 175.510 0.030 0.000 1.041 49 N CA 1.168 54.236 53.050 0.030 0.000 0.900 49 N CB -0.714 37.786 38.487 0.023 0.000 0.961 49 N HN 1.467 nan 8.380 nan 0.000 0.443 50 A N 1.562 124.402 122.820 0.034 0.000 2.407 50 A HA 0.137 4.457 4.320 0.001 0.000 0.248 50 A C 1.108 178.721 177.584 0.048 0.000 1.082 50 A CA -0.398 51.660 52.037 0.034 0.000 0.785 50 A CB 0.122 19.140 19.000 0.029 0.000 1.020 50 A HN 0.479 nan 8.150 nan 0.000 0.489 51 K N 2.504 122.932 120.400 0.046 0.000 2.703 51 K HA -0.089 4.232 4.320 0.001 0.000 0.197 51 K C 0.453 177.101 176.600 0.080 0.000 1.016 51 K CA 0.944 57.268 56.287 0.061 0.000 0.981 51 K CB -0.783 31.745 32.500 0.048 0.000 0.805 51 K HN 0.675 nan 8.250 nan 0.000 0.490 52 L N -0.168 121.104 121.223 0.082 0.000 2.083 52 L HA -0.204 4.137 4.340 0.001 0.000 0.209 52 L C 2.435 179.373 176.870 0.114 0.000 1.083 52 L CA 1.365 56.253 54.840 0.080 0.000 0.752 52 L CB -0.595 41.501 42.059 0.060 0.000 0.899 52 L HN 0.312 nan 8.230 nan 0.000 0.433 53 Y N 0.956 121.268 120.300 0.019 0.000 2.207 53 Y HA -0.266 4.284 4.550 0.001 0.000 0.287 53 Y C 2.746 178.654 175.900 0.013 0.000 1.156 53 Y CA 1.497 59.608 58.100 0.019 0.000 1.182 53 Y CB -0.093 38.380 38.460 0.022 0.000 0.979 53 Y HN -0.005 nan 8.280 nan 0.000 0.521 54 R N -0.675 119.964 120.500 0.232 0.000 2.073 54 R HA -0.153 4.188 4.340 0.001 0.000 0.234 54 R C 2.407 178.718 176.300 0.018 0.000 1.134 54 R CA 2.240 58.418 56.100 0.130 0.000 0.952 54 R CB -0.770 29.594 30.300 0.107 0.000 0.850 54 R HN 0.534 nan 8.270 nan 0.000 0.433 55 T N -1.673 112.893 114.554 0.021 0.000 2.852 55 T HA 0.004 4.354 4.350 0.001 0.000 0.256 55 T C 2.100 176.783 174.700 -0.027 0.000 1.038 55 T CA 0.859 62.957 62.100 -0.003 0.000 1.141 55 T CB -0.527 68.350 68.868 0.014 0.000 0.869 55 T HN -0.037 nan 8.240 nan 0.000 0.439 56 V N 3.097 122.993 119.914 -0.029 0.000 2.295 56 V HA -0.159 3.961 4.120 0.001 0.000 0.246 56 V C 3.241 179.279 176.094 -0.093 0.000 1.049 56 V CA 2.217 64.493 62.300 -0.041 0.000 1.024 56 V CB -1.039 30.770 31.823 -0.023 0.000 0.648 56 V HN 0.809 nan 8.190 nan 0.000 0.447 57 S N 0.681 116.263 115.700 -0.197 0.000 2.453 57 S HA -0.035 4.436 4.470 0.001 0.000 0.231 57 S C 1.995 176.491 174.600 -0.173 0.000 1.005 57 S CA 1.094 59.130 58.200 -0.272 0.000 0.949 57 S CB -0.299 62.543 63.200 -0.597 0.000 0.774 57 S HN 0.547 nan 8.310 nan 0.000 0.510 58 A N 2.815 125.560 122.820 -0.124 0.000 1.930 58 A HA 0.122 4.442 4.320 0.001 0.000 0.217 58 A C 2.274 179.839 177.584 -0.031 0.000 1.175 58 A CA 1.262 53.256 52.037 -0.072 0.000 0.627 58 A CB -0.891 18.079 19.000 -0.050 0.000 0.815 58 A HN 0.832 nan 8.150 nan 0.000 0.443 59 I N -2.575 117.997 120.570 0.004 0.000 2.315 59 I HA -0.107 4.064 4.170 0.001 0.000 0.248 59 I C 1.918 178.167 176.117 0.220 0.000 1.117 59 I CA 1.398 62.752 61.300 0.089 0.000 1.404 59 I CB -0.654 37.420 38.000 0.124 0.000 1.071 59 I HN 0.026 nan 8.210 nan 0.000 0.419 60 V N 2.274 122.242 119.914 0.089 0.000 2.358 60 V HA -0.263 3.857 4.120 0.001 0.000 0.246 60 V C 2.550 178.653 176.094 0.014 0.000 1.047 60 V CA 2.454 64.773 62.300 0.030 0.000 1.035 60 V CB -1.356 30.413 31.823 -0.090 0.000 0.658 60 V HN 0.551 nan 8.190 nan 0.000 0.452 61 N N 1.040 119.716 118.700 -0.040 0.000 2.104 61 N HA -0.184 4.557 4.740 0.001 0.000 0.190 61 N C 1.745 177.226 175.510 -0.049 0.000 1.024 61 N CA 2.298 55.304 53.050 -0.073 0.000 0.853 61 N CB -0.356 38.081 38.487 -0.083 0.000 1.008 61 N HN 0.669 nan 8.380 nan 0.000 0.424 62 I N -3.061 117.492 120.570 -0.029 0.000 2.315 62 I HA -0.081 4.089 4.170 0.001 0.000 0.248 62 I C 1.564 177.632 176.117 -0.082 0.000 1.117 62 I CA 1.025 62.276 61.300 -0.082 0.000 1.404 62 I CB -0.672 37.251 38.000 -0.128 0.000 1.071 62 I HN -0.114 nan 8.210 nan 0.000 0.419 63 F N 1.599 121.472 119.950 -0.129 0.000 2.126 63 F HA -0.137 4.390 4.527 0.001 0.000 0.299 63 F C 2.914 178.632 175.800 -0.136 0.000 1.096 63 F CA 2.029 59.951 58.000 -0.130 0.000 1.255 63 F CB -0.451 38.473 39.000 -0.128 0.000 0.997 63 F HN -0.038 nan 8.300 nan 0.000 0.479 64 R N 0.544 121.045 120.500 0.002 0.000 2.081 64 R HA -0.179 4.161 4.340 0.001 0.000 0.235 64 R C 2.443 178.708 176.300 -0.059 0.000 1.131 64 R CA 1.721 57.724 56.100 -0.161 0.000 0.960 64 R CB -0.427 29.616 30.300 -0.429 0.000 0.856 64 R HN 0.381 nan 8.270 nan 0.000 0.436 65 S N 0.266 115.932 115.700 -0.056 0.000 2.419 65 S HA -0.100 4.371 4.470 0.001 0.000 0.235 65 S C 1.095 175.688 174.600 -0.011 0.000 1.019 65 S CA 0.557 58.737 58.200 -0.034 0.000 0.982 65 S CB -0.435 62.731 63.200 -0.056 0.000 0.789 65 S HN 0.258 nan 8.310 nan 0.000 0.490 66 I N 3.341 123.893 120.570 -0.031 0.000 2.556 66 I HA 0.227 4.397 4.170 0.001 0.000 0.284 66 I C -2.093 174.081 176.117 0.095 0.000 1.114 66 I CA -2.033 59.247 61.300 -0.034 0.000 1.418 66 I CB 0.737 38.659 38.000 -0.131 0.000 1.394 66 I HN 0.139 nan 8.210 nan 0.000 0.552 67 P HA 0.218 nan 4.420 nan 0.000 0.293 67 P C 0.391 177.957 177.300 0.443 0.000 1.304 67 P CA -0.439 62.854 63.100 0.322 0.000 0.767 67 P CB 0.470 32.284 31.700 0.190 0.000 1.247 68 F N 0.095 120.123 119.950 0.130 0.000 2.024 68 F HA -0.230 4.297 4.527 0.001 0.000 0.301 68 F C 2.190 178.055 175.800 0.108 0.000 1.256 68 F CA 1.704 59.760 58.000 0.094 0.000 1.205 68 F CB -2.296 36.613 39.000 -0.152 0.000 0.943 68 F HN 0.155 nan 8.300 nan 0.000 0.529 69 I N -0.923 119.805 120.570 0.263 0.000 2.286 69 I HA -0.141 4.029 4.170 0.001 0.000 0.248 69 I C 2.232 178.433 176.117 0.141 0.000 1.115 69 I CA 1.110 62.491 61.300 0.135 0.000 1.392 69 I CB -1.515 36.507 38.000 0.038 0.000 1.065 69 I HN 0.187 nan 8.210 nan 0.000 0.418 70 I N 0.600 121.244 120.570 0.123 0.000 2.208 70 I HA -0.245 3.925 4.170 0.001 0.000 0.245 70 I C 2.338 178.544 176.117 0.149 0.000 1.097 70 I CA 1.470 62.830 61.300 0.100 0.000 1.363 70 I CB -0.310 37.714 38.000 0.040 0.000 1.051 70 I HN 0.340 nan 8.210 nan 0.000 0.413 71 L N -0.633 120.696 121.223 0.177 0.000 2.056 71 L HA -0.162 4.178 4.340 0.001 0.000 0.207 71 L C 2.310 179.347 176.870 0.278 0.000 1.078 71 L CA 1.451 56.411 54.840 0.200 0.000 0.749 71 L CB -0.222 41.954 42.059 0.195 0.000 0.901 71 L HN 0.237 nan 8.230 nan 0.000 0.433 72 L N -1.405 119.969 121.223 0.251 0.000 2.056 72 L HA -0.166 4.175 4.340 0.001 0.000 0.207 72 L C 2.455 179.433 176.870 0.180 0.000 1.078 72 L CA 0.692 55.657 54.840 0.208 0.000 0.749 72 L CB -0.545 41.633 42.059 0.198 0.000 0.901 72 L HN 0.094 nan 8.230 nan 0.000 0.433 73 V N -0.845 119.178 119.914 0.181 0.000 2.295 73 V HA -0.309 3.812 4.120 0.001 0.000 0.246 73 V C 2.110 178.328 176.094 0.207 0.000 1.049 73 V CA 2.152 64.546 62.300 0.156 0.000 1.024 73 V CB -0.612 31.293 31.823 0.137 0.000 0.648 73 V HN 0.639 nan 8.190 nan 0.000 0.447 74 W N 0.033 121.370 121.300 0.061 0.000 2.358 74 W HA -0.216 4.444 4.660 0.000 0.000 0.303 74 W C 2.307 178.916 176.519 0.149 0.000 1.208 74 W CA 1.968 59.363 57.345 0.083 0.000 1.274 74 W CB -0.167 29.330 29.460 0.061 0.000 1.138 74 W HN 0.182 nan 8.180 nan 0.000 0.515 75 M N 0.397 120.146 119.600 0.248 0.000 2.700 75 M HA -0.141 4.339 4.480 0.001 0.000 0.249 75 M C 1.553 177.896 176.300 0.072 0.000 1.082 75 M CA 0.727 56.097 55.300 0.117 0.000 1.077 75 M CB -0.305 32.381 32.600 0.144 0.000 1.477 75 M HN 0.006 nan 8.290 nan 0.000 0.529 76 I N 1.045 121.633 120.570 0.030 0.000 2.118 76 I HA -0.252 3.918 4.170 0.001 0.000 0.241 76 I C -0.643 175.440 176.117 -0.056 0.000 1.070 76 I CA 1.994 63.291 61.300 -0.005 0.000 1.327 76 I CB -2.314 35.680 38.000 -0.010 0.000 1.034 76 I HN 0.212 nan 8.210 nan 0.000 0.405 77 P HA -0.118 nan 4.420 nan 0.000 0.217 77 P C 1.846 179.003 177.300 -0.238 0.000 1.151 77 P CA 1.298 64.263 63.100 -0.226 0.000 0.828 77 P CB -0.089 31.399 31.700 -0.354 0.000 0.788 78 F N -0.478 119.320 119.950 -0.253 0.000 2.171 78 F HA -0.184 4.344 4.527 0.001 0.000 0.300 78 F C 2.285 178.009 175.800 -0.126 0.000 1.090 78 F CA 1.605 59.489 58.000 -0.193 0.000 1.293 78 F CB -1.554 37.321 39.000 -0.209 0.000 1.013 78 F HN -0.102 nan 8.300 nan 0.000 0.486 79 T N -0.406 114.198 114.554 0.083 0.000 2.746 79 T HA -0.233 4.118 4.350 0.001 0.000 0.267 79 T C 2.076 176.772 174.700 -0.007 0.000 1.039 79 T CA 1.440 63.556 62.100 0.026 0.000 1.142 79 T CB -0.305 68.571 68.868 0.012 0.000 0.866 79 T HN 0.196 nan 8.240 nan 0.000 0.444 80 R N 0.968 121.449 120.500 -0.032 0.000 2.083 80 R HA -0.119 4.221 4.340 0.001 0.000 0.237 80 R C 2.571 178.836 176.300 -0.057 0.000 1.137 80 R CA 1.940 58.010 56.100 -0.049 0.000 0.951 80 R CB -0.519 29.738 30.300 -0.072 0.000 0.851 80 R HN 0.444 nan 8.270 nan 0.000 0.434 81 V N -1.046 118.818 119.914 -0.082 0.000 2.379 81 V HA -0.138 3.983 4.120 0.001 0.000 0.245 81 V C 2.275 178.342 176.094 -0.045 0.000 1.044 81 V CA 1.224 63.475 62.300 -0.081 0.000 1.036 81 V CB -0.584 31.156 31.823 -0.138 0.000 0.664 81 V HN 0.175 nan 8.190 nan 0.000 0.453 82 I N 0.224 120.782 120.570 -0.020 0.000 2.252 82 I HA 0.114 4.285 4.170 0.001 0.000 0.245 82 I C 1.088 177.193 176.117 -0.020 0.000 1.102 82 I CA 1.497 62.792 61.300 -0.009 0.000 1.385 82 I CB -0.098 37.908 38.000 0.010 0.000 1.064 82 I HN 0.384 nan 8.210 nan 0.000 0.414 83 V N -0.560 119.341 119.914 -0.023 0.000 3.049 83 V HA 0.689 4.810 4.120 0.001 0.000 0.309 83 V C 0.069 176.149 176.094 -0.023 0.000 1.148 83 V CA -0.779 61.506 62.300 -0.025 0.000 0.990 83 V CB 1.793 33.599 31.823 -0.029 0.000 1.039 83 V HN 0.340 nan 8.190 nan 0.000 0.430 84 G N 4.007 112.794 108.800 -0.021 0.000 2.097 84 G HA2 0.338 4.299 3.960 0.001 0.000 0.256 84 G HA3 0.338 4.299 3.960 0.001 0.000 0.256 84 G C 0.655 175.545 174.900 -0.017 0.000 1.082 84 G CA 1.266 46.355 45.100 -0.018 0.000 0.956 84 G HN 2.099 nan 8.290 nan 0.000 0.420 85 T N -0.599 113.943 114.554 -0.021 0.000 1.531 85 T HA -0.367 3.983 4.350 0.001 0.000 0.564 85 T C 1.461 176.152 174.700 -0.015 0.000 0.880 85 T CA 1.776 63.863 62.100 -0.021 0.000 2.538 85 T CB -1.160 67.698 68.868 -0.016 0.000 1.578 85 T HN 2.032 nan 8.240 nan 0.000 0.456 86 S N -0.293 115.400 115.700 -0.011 0.000 2.602 86 S HA 0.315 4.785 4.470 0.001 0.000 0.240 86 S C 1.750 176.350 174.600 0.001 0.000 0.992 86 S CA -0.156 58.042 58.200 -0.004 0.000 0.971 86 S CB -0.204 62.994 63.200 -0.003 0.000 0.855 86 S HN 0.567 nan 8.310 nan 0.000 0.481 87 I N 1.952 122.523 120.570 0.002 0.000 2.208 87 I HA 0.083 4.254 4.170 0.001 0.000 0.245 87 I C 1.737 177.861 176.117 0.012 0.000 1.097 87 I CA 1.765 63.070 61.300 0.008 0.000 1.363 87 I CB -1.714 36.293 38.000 0.011 0.000 1.051 87 I HN 0.653 nan 8.210 nan 0.000 0.413 88 G N -1.033 107.774 108.800 0.012 0.000 3.078 88 G HA2 0.244 4.204 3.960 0.001 0.000 0.131 88 G HA3 0.244 4.204 3.960 0.001 0.000 0.131 88 G C 0.721 175.629 174.900 0.014 0.000 1.219 88 G CA -0.063 45.047 45.100 0.017 0.000 1.319 88 G HN 0.082 nan 8.290 nan 0.000 0.653 89 L N 0.586 121.819 121.223 0.017 0.000 2.012 89 L HA -0.333 4.007 4.340 0.001 0.000 0.236 89 L C 3.086 179.953 176.870 -0.004 0.000 1.099 89 L CA 2.598 57.441 54.840 0.005 0.000 0.821 89 L CB -0.659 41.402 42.059 0.003 0.000 0.918 89 L HN 0.525 nan 8.230 nan 0.000 0.445 90 Q N -1.109 118.683 119.800 -0.012 0.000 2.119 90 Q HA -0.138 4.203 4.340 0.001 0.000 0.201 90 Q C 2.386 178.376 176.000 -0.017 0.000 0.972 90 Q CA 1.260 57.050 55.803 -0.022 0.000 0.847 90 Q CB -0.222 28.496 28.738 -0.034 0.000 0.903 90 Q HN 0.609 nan 8.270 nan 0.000 0.433 91 A N 1.288 124.103 122.820 -0.009 0.000 1.908 91 A HA -0.181 4.139 4.320 0.001 0.000 0.218 91 A C 2.286 179.870 177.584 -0.001 0.000 1.181 91 A CA 1.775 53.809 52.037 -0.006 0.000 0.627 91 A CB -0.785 18.215 19.000 -0.000 0.000 0.818 91 A HN 0.403 nan 8.150 nan 0.000 0.445 92 A N 0.347 123.172 122.820 0.009 0.000 1.969 92 A HA -0.005 4.316 4.320 0.001 0.000 0.218 92 A C 2.122 179.713 177.584 0.012 0.000 1.169 92 A CA 1.316 53.367 52.037 0.023 0.000 0.635 92 A CB -0.803 18.219 19.000 0.036 0.000 0.810 92 A HN 0.992 nan 8.150 nan 0.000 0.445 93 I N -0.836 119.737 120.570 0.005 0.000 2.226 93 I HA -0.176 3.994 4.170 0.001 0.000 0.245 93 I C 2.139 178.177 176.117 -0.131 0.000 1.100 93 I CA 1.833 63.139 61.300 0.011 0.000 1.374 93 I CB -0.925 37.117 38.000 0.070 0.000 1.057 93 I HN 0.144 nan 8.210 nan 0.000 0.413 94 V N -0.467 119.365 119.914 -0.137 0.000 2.282 94 V HA -0.121 3.999 4.120 0.001 0.000 0.249 94 V C 0.064 175.992 176.094 -0.276 0.000 1.057 94 V CA 1.692 63.859 62.300 -0.222 0.000 1.032 94 V CB -2.948 28.805 31.823 -0.117 0.000 0.645 94 V HN 0.340 nan 8.190 nan 0.000 0.447 95 P HA -0.013 nan 4.420 nan 0.000 0.221 95 P C 1.880 179.041 177.300 -0.232 0.000 1.150 95 P CA 0.811 63.837 63.100 -0.124 0.000 0.800 95 P CB -0.121 31.584 31.700 0.008 0.000 0.787 96 L N -0.307 120.755 121.223 -0.268 0.000 2.079 96 L HA -0.164 4.176 4.340 0.001 0.000 0.210 96 L C 2.475 178.944 176.870 -0.669 0.000 1.081 96 L CA 2.442 57.071 54.840 -0.351 0.000 0.752 96 L CB -2.279 39.738 42.059 -0.070 0.000 0.896 96 L HN 0.139 nan 8.230 nan 0.000 0.433 97 T N -4.191 109.615 114.554 -1.247 0.000 2.788 97 T HA -0.161 4.190 4.350 0.001 0.000 0.268 97 T C 1.913 176.188 174.700 -0.709 0.000 1.044 97 T CA 1.549 62.512 62.100 -1.895 0.000 1.139 97 T CB -0.868 67.174 68.868 -1.376 0.000 0.867 97 T HN 0.083 nan 8.240 nan 0.000 0.454 98 V N 1.852 121.477 119.914 -0.481 0.000 2.427 98 V HA 0.056 4.177 4.120 0.001 0.000 0.248 98 V C 3.113 179.068 176.094 -0.231 0.000 1.051 98 V CA 1.710 63.834 62.300 -0.293 0.000 1.048 98 V CB -1.438 30.314 31.823 -0.119 0.000 0.666 98 V HN 0.697 nan 8.190 nan 0.000 0.456 99 G N -0.338 108.288 108.800 -0.291 0.000 2.418 99 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 99 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 99 G C 1.751 176.539 174.900 -0.186 0.000 1.158 99 G CA 1.033 45.944 45.100 -0.314 0.000 0.771 99 G HN 0.594 nan 8.290 nan 0.000 0.545 100 A N 1.160 123.871 122.820 -0.182 0.000 1.930 100 A HA 0.342 4.663 4.320 0.001 0.000 0.217 100 A C 2.831 180.404 177.584 -0.018 0.000 1.175 100 A CA 2.013 54.030 52.037 -0.033 0.000 0.627 100 A CB -0.828 18.236 19.000 0.106 0.000 0.815 100 A HN 0.820 nan 8.150 nan 0.000 0.443 101 A N 0.664 123.423 122.820 -0.101 0.000 1.915 101 A HA -0.172 4.149 4.320 0.001 0.000 0.220 101 A C 0.489 177.977 177.584 -0.159 0.000 1.198 101 A CA 2.178 54.123 52.037 -0.153 0.000 0.647 101 A CB -1.724 17.090 19.000 -0.309 0.000 0.825 101 A HN 0.523 nan 8.150 nan 0.000 0.456 102 P HA -0.124 nan 4.420 nan 0.000 0.214 102 P C 1.298 178.544 177.300 -0.091 0.000 1.162 102 P CA 1.105 64.100 63.100 -0.176 0.000 0.874 102 P CB -0.340 31.249 31.700 -0.184 0.000 0.784 103 F N 0.565 120.467 119.950 -0.080 0.000 2.126 103 F HA -0.161 4.367 4.527 0.001 0.000 0.299 103 F C 2.370 178.140 175.800 -0.051 0.000 1.096 103 F CA 1.346 59.313 58.000 -0.056 0.000 1.255 103 F CB -1.423 37.541 39.000 -0.059 0.000 0.997 103 F HN -0.150 nan 8.300 nan 0.000 0.479 104 I N -1.040 119.608 120.570 0.129 0.000 2.315 104 I HA -0.103 4.068 4.170 0.001 0.000 0.248 104 I C 2.351 178.503 176.117 0.059 0.000 1.117 104 I CA 1.382 62.712 61.300 0.050 0.000 1.404 104 I CB -1.718 36.229 38.000 -0.089 0.000 1.071 104 I HN -0.025 nan 8.210 nan 0.000 0.419 105 A N 1.101 123.931 122.820 0.017 0.000 1.858 105 A HA -0.212 4.109 4.320 0.001 0.000 0.216 105 A C 2.645 180.240 177.584 0.019 0.000 1.190 105 A CA 2.135 54.174 52.037 0.004 0.000 0.617 105 A CB -0.814 18.154 19.000 -0.053 0.000 0.827 105 A HN 0.496 nan 8.150 nan 0.000 0.443 106 R N -1.403 119.100 120.500 0.004 0.000 2.115 106 R HA -0.063 4.278 4.340 0.001 0.000 0.226 106 R C 2.016 178.348 176.300 0.054 0.000 1.100 106 R CA 1.311 57.417 56.100 0.010 0.000 0.980 106 R CB -0.220 30.062 30.300 -0.029 0.000 0.875 106 R HN 0.398 nan 8.270 nan 0.000 0.445 107 M N 0.058 119.709 119.600 0.084 0.000 2.117 107 M HA -0.137 4.344 4.480 0.001 0.000 0.262 107 M C 2.227 178.580 176.300 0.089 0.000 1.065 107 M CA 1.229 56.590 55.300 0.102 0.000 1.114 107 M CB -0.615 32.062 32.600 0.129 0.000 1.361 107 M HN 0.054 nan 8.290 nan 0.000 0.408 108 V N 0.173 120.142 119.914 0.091 0.000 2.343 108 V HA -0.252 3.869 4.120 0.001 0.000 0.247 108 V C 2.371 178.507 176.094 0.071 0.000 1.051 108 V CA 1.986 64.337 62.300 0.085 0.000 1.036 108 V CB -0.778 31.101 31.823 0.094 0.000 0.654 108 V HN 0.516 nan 8.190 nan 0.000 0.451 109 E N 0.365 120.607 120.200 0.071 0.000 2.077 109 E HA -0.245 4.105 4.350 0.001 0.000 0.193 109 E C 1.991 178.632 176.600 0.069 0.000 0.989 109 E CA 1.456 57.901 56.400 0.076 0.000 0.800 109 E CB -0.117 29.633 29.700 0.082 0.000 0.746 109 E HN 0.612 nan 8.360 nan 0.000 0.452 110 N N 0.078 118.816 118.700 0.064 0.000 2.381 110 N HA -0.099 4.642 4.740 0.001 0.000 0.182 110 N C 1.541 177.078 175.510 0.045 0.000 1.025 110 N CA 0.872 53.956 53.050 0.056 0.000 0.888 110 N CB 0.036 38.558 38.487 0.058 0.000 0.965 110 N HN 0.210 nan 8.380 nan 0.000 0.438 111 A N 1.313 124.159 122.820 0.045 0.000 1.897 111 A HA -0.001 4.320 4.320 0.001 0.000 0.215 111 A C 2.340 179.936 177.584 0.021 0.000 1.181 111 A CA 0.609 52.665 52.037 0.032 0.000 0.620 111 A CB -0.550 18.469 19.000 0.031 0.000 0.821 111 A HN 0.145 nan 8.150 nan 0.000 0.443 112 L N -0.574 120.664 121.223 0.025 0.000 2.046 112 L HA -0.182 4.159 4.340 0.001 0.000 0.208 112 L C 2.468 179.340 176.870 0.004 0.000 1.077 112 L CA 1.058 55.904 54.840 0.011 0.000 0.747 112 L CB -0.530 41.541 42.059 0.019 0.000 0.896 112 L HN 0.365 nan 8.230 nan 0.000 0.432 113 L N -0.534 120.699 121.223 0.016 0.000 2.141 113 L HA -0.186 4.155 4.340 0.001 0.000 0.209 113 L C 2.568 179.444 176.870 0.009 0.000 1.094 113 L CA 0.928 55.776 54.840 0.013 0.000 0.763 113 L CB -0.431 41.645 42.059 0.028 0.000 0.908 113 L HN 0.336 nan 8.230 nan 0.000 0.437 114 E N 0.924 121.131 120.200 0.012 0.000 2.085 114 E HA -0.240 4.111 4.350 0.001 0.000 0.194 114 E C 2.289 178.890 176.600 0.001 0.000 0.994 114 E CA 1.198 57.603 56.400 0.010 0.000 0.801 114 E CB 0.026 29.734 29.700 0.013 0.000 0.743 114 E HN 0.458 nan 8.360 nan 0.000 0.453 115 I N 0.282 120.850 120.570 -0.004 0.000 2.113 115 I HA -0.230 3.940 4.170 0.001 0.000 0.238 115 I C -0.505 175.603 176.117 -0.014 0.000 1.070 115 I CA 0.981 62.274 61.300 -0.011 0.000 1.332 115 I CB -1.186 36.804 38.000 -0.017 0.000 1.044 115 I HN 0.248 nan 8.210 nan 0.000 0.402 116 P HA -0.297 nan 4.420 nan 0.000 0.291 116 P C 1.132 178.416 177.300 -0.026 0.000 0.857 116 P CA 2.401 65.488 63.100 -0.022 0.000 0.892 116 P CB -1.255 30.436 31.700 -0.016 0.000 0.965 117 T N -1.153 113.389 114.554 -0.021 0.000 2.915 117 T HA 0.028 4.379 4.350 0.001 0.000 0.269 117 T C 1.691 176.378 174.700 -0.022 0.000 1.071 117 T CA 1.624 63.711 62.100 -0.021 0.000 1.132 117 T CB -1.097 67.761 68.868 -0.017 0.000 0.878 117 T HN 0.600 nan 8.240 nan 0.000 0.479 118 G N 1.662 110.450 108.800 -0.021 0.000 2.581 118 G HA2 -0.228 3.733 3.960 0.001 0.000 0.223 118 G HA3 -0.228 3.733 3.960 0.001 0.000 0.223 118 G C 1.266 176.151 174.900 -0.025 0.000 1.094 118 G CA 0.812 45.900 45.100 -0.021 0.000 0.736 118 G HN 0.415 nan 8.290 nan 0.000 0.588 119 L N -0.397 120.807 121.223 -0.031 0.000 2.056 119 L HA 0.112 4.452 4.340 0.001 0.000 0.207 119 L C 2.523 179.374 176.870 -0.031 0.000 1.078 119 L CA 0.803 55.621 54.840 -0.036 0.000 0.749 119 L CB -0.469 41.559 42.059 -0.050 0.000 0.901 119 L HN 0.193 nan 8.230 nan 0.000 0.433 120 I N -0.395 120.159 120.570 -0.027 0.000 2.315 120 I HA -0.217 3.954 4.170 0.001 0.000 0.248 120 I C 2.371 178.477 176.117 -0.018 0.000 1.117 120 I CA 1.390 62.677 61.300 -0.022 0.000 1.404 120 I CB -0.192 37.796 38.000 -0.019 0.000 1.071 120 I HN 0.293 nan 8.210 nan 0.000 0.419 121 E N 0.362 120.551 120.200 -0.018 0.000 2.058 121 E HA -0.235 4.115 4.350 0.001 0.000 0.194 121 E C 2.223 178.814 176.600 -0.015 0.000 0.997 121 E CA 1.358 57.749 56.400 -0.015 0.000 0.801 121 E CB -0.369 29.322 29.700 -0.016 0.000 0.746 121 E HN 0.603 nan 8.360 nan 0.000 0.450 122 A N 0.783 123.592 122.820 -0.018 0.000 1.969 122 A HA -0.121 4.200 4.320 0.001 0.000 0.218 122 A C 2.296 179.870 177.584 -0.016 0.000 1.169 122 A CA 1.221 53.247 52.037 -0.018 0.000 0.635 122 A CB -0.258 18.729 19.000 -0.022 0.000 0.810 122 A HN 0.083 nan 8.150 nan 0.000 0.445 123 S N -0.280 115.409 115.700 -0.018 0.000 2.343 123 S HA -0.162 4.309 4.470 0.001 0.000 0.219 123 S C 2.141 176.734 174.600 -0.012 0.000 1.033 123 S CA 1.517 59.708 58.200 -0.016 0.000 1.014 123 S CB -0.300 62.890 63.200 -0.017 0.000 0.915 123 S HN 0.627 nan 8.310 nan 0.000 0.435 124 R N 0.954 121.447 120.500 -0.011 0.000 2.090 124 R HA 0.077 4.417 4.340 0.001 0.000 0.228 124 R C 2.602 178.897 176.300 -0.008 0.000 1.110 124 R CA 1.018 57.113 56.100 -0.009 0.000 0.973 124 R CB -0.517 29.778 30.300 -0.008 0.000 0.869 124 R HN 0.393 nan 8.270 nan 0.000 0.440 125 A N 1.300 124.114 122.820 -0.010 0.000 1.948 125 A HA -0.210 4.110 4.320 0.001 0.000 0.220 125 A C 2.173 179.753 177.584 -0.008 0.000 1.177 125 A CA 1.568 53.599 52.037 -0.009 0.000 0.636 125 A CB -0.451 18.543 19.000 -0.010 0.000 0.815 125 A HN 0.207 nan 8.150 nan 0.000 0.449 126 M N -1.737 117.858 119.600 -0.009 0.000 2.132 126 M HA 0.029 4.510 4.480 0.001 0.000 0.263 126 M C 1.636 177.933 176.300 -0.006 0.000 1.065 126 M CA 1.199 56.495 55.300 -0.007 0.000 1.122 126 M CB -0.386 32.210 32.600 -0.007 0.000 1.365 126 M HN 0.676 nan 8.290 nan 0.000 0.411 127 G N 1.044 109.840 108.800 -0.006 0.000 2.225 127 G HA2 -0.110 3.851 3.960 0.001 0.000 0.267 127 G HA3 -0.110 3.851 3.960 0.001 0.000 0.267 127 G C 0.190 175.088 174.900 -0.003 0.000 1.024 127 G CA 0.367 45.464 45.100 -0.004 0.000 0.784 127 G HN 1.101 nan 8.290 nan 0.000 0.507 128 A N -1.778 121.040 122.820 -0.004 0.000 1.771 128 A HA 0.502 4.823 4.320 0.001 0.000 0.235 128 A C -0.019 177.564 177.584 -0.003 0.000 2.735 128 A CA 0.934 52.970 52.037 -0.002 0.000 2.150 128 A CB -0.848 18.151 19.000 -0.001 0.000 0.314 128 A HN 1.865 nan 8.150 nan 0.000 0.973 129 T N 3.268 117.820 114.554 -0.004 0.000 2.727 129 T HA 0.664 5.014 4.350 0.001 0.000 0.298 129 T C -1.672 173.027 174.700 -0.003 0.000 0.942 129 T CA -0.618 61.478 62.100 -0.006 0.000 0.997 129 T CB 0.431 69.292 68.868 -0.011 0.000 0.917 129 T HN 0.555 nan 8.240 nan 0.000 0.487 130 P HA 0.444 nan 4.420 nan 0.000 0.348 130 P C 1.164 178.472 177.300 0.012 0.000 1.208 130 P CA -0.642 62.462 63.100 0.007 0.000 0.780 130 P CB 0.990 32.695 31.700 0.009 0.000 1.684 131 M N -0.439 119.175 119.600 0.023 0.000 3.288 131 M HA -0.181 4.300 4.480 0.001 0.000 0.291 131 M C 2.327 178.653 176.300 0.042 0.000 1.067 131 M CA 1.989 57.314 55.300 0.041 0.000 1.066 131 M CB -1.122 31.504 32.600 0.043 0.000 1.172 131 M HN 0.241 nan 8.290 nan 0.000 0.584 132 Q N 0.197 120.022 119.800 0.042 0.000 2.124 132 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 132 Q C 2.040 178.053 176.000 0.022 0.000 0.977 132 Q CA 1.329 57.157 55.803 0.041 0.000 0.850 132 Q CB -0.311 28.446 28.738 0.031 0.000 0.901 132 Q HN 0.549 nan 8.270 nan 0.000 0.429 133 I N 0.041 120.620 120.570 0.014 0.000 2.163 133 I HA -0.217 3.953 4.170 0.001 0.000 0.243 133 I C 2.493 178.608 176.117 -0.003 0.000 1.085 133 I CA 0.918 62.220 61.300 0.005 0.000 1.347 133 I CB -1.515 36.486 38.000 0.003 0.000 1.044 133 I HN 0.044 nan 8.210 nan 0.000 0.408 134 V N 1.278 121.187 119.914 -0.007 0.000 2.343 134 V HA -0.282 3.839 4.120 0.001 0.000 0.247 134 V C 2.777 178.855 176.094 -0.027 0.000 1.051 134 V CA 1.830 64.118 62.300 -0.021 0.000 1.036 134 V CB -0.332 31.473 31.823 -0.031 0.000 0.654 134 V HN 0.361 nan 8.190 nan 0.000 0.451 135 R N -0.168 120.318 120.500 -0.023 0.000 2.075 135 R HA -0.142 4.199 4.340 0.001 0.000 0.232 135 R C 2.375 178.673 176.300 -0.003 0.000 1.126 135 R CA 1.636 57.724 56.100 -0.021 0.000 0.963 135 R CB -0.407 29.894 30.300 0.002 0.000 0.858 135 R HN 0.399 nan 8.270 nan 0.000 0.435 136 K N 0.986 121.390 120.400 0.006 0.000 2.057 136 K HA -0.105 4.215 4.320 0.001 0.000 0.207 136 K C 1.641 178.238 176.600 -0.006 0.000 1.049 136 K CA 1.659 57.948 56.287 0.004 0.000 0.931 136 K CB -0.017 32.487 32.500 0.007 0.000 0.714 136 K HN 0.213 nan 8.250 nan 0.000 0.440 137 V N -1.834 118.075 119.914 -0.009 0.000 3.621 137 V HA 0.273 4.393 4.120 0.001 0.000 0.285 137 V C 1.217 177.301 176.094 -0.016 0.000 1.346 137 V CA 0.308 62.600 62.300 -0.012 0.000 1.104 137 V CB -0.166 31.651 31.823 -0.011 0.000 0.913 137 V HN 0.152 nan 8.190 nan 0.000 0.432 138 L N -0.442 120.770 121.223 -0.019 0.000 2.701 138 L HA 0.307 4.647 4.340 0.001 0.000 0.238 138 L C 2.121 178.978 176.870 -0.022 0.000 1.106 138 L CA 0.321 55.147 54.840 -0.022 0.000 0.898 138 L CB 0.228 42.271 42.059 -0.028 0.000 1.188 138 L HN 0.326 nan 8.230 nan 0.000 0.508 139 L N -1.586 119.626 121.223 -0.019 0.000 2.043 139 L HA -0.088 4.253 4.340 0.001 0.000 0.212 139 L C -0.496 176.360 176.870 -0.023 0.000 1.075 139 L CA 1.378 56.207 54.840 -0.018 0.000 0.752 139 L CB -2.607 39.442 42.059 -0.016 0.000 0.891 139 L HN 0.062 nan 8.230 nan 0.000 0.432 140 P HA -0.208 nan 4.420 nan 0.000 0.218 140 P C 1.527 178.813 177.300 -0.023 0.000 1.150 140 P CA 1.563 64.648 63.100 -0.025 0.000 0.841 140 P CB -0.068 31.619 31.700 -0.022 0.000 0.784 141 E N -1.089 119.099 120.200 -0.020 0.000 2.150 141 E HA -0.062 4.288 4.350 0.001 0.000 0.193 141 E C 1.953 178.543 176.600 -0.016 0.000 0.985 141 E CA 1.192 57.581 56.400 -0.018 0.000 0.814 141 E CB -0.689 29.000 29.700 -0.017 0.000 0.752 141 E HN 0.210 nan 8.360 nan 0.000 0.466 142 A N 0.893 123.703 122.820 -0.017 0.000 2.167 142 A HA 0.026 4.346 4.320 0.001 0.000 0.214 142 A C 2.209 179.780 177.584 -0.022 0.000 1.151 142 A CA 0.113 52.142 52.037 -0.015 0.000 0.735 142 A CB -0.385 18.608 19.000 -0.011 0.000 0.802 142 A HN 0.131 nan 8.150 nan 0.000 0.467 143 L N -0.316 120.888 121.223 -0.032 0.000 1.997 143 L HA -0.189 4.151 4.340 0.001 0.000 0.216 143 L C -0.304 176.543 176.870 -0.039 0.000 1.074 143 L CA 2.067 56.879 54.840 -0.046 0.000 0.763 143 L CB -1.799 40.229 42.059 -0.052 0.000 0.890 143 L HN 0.233 nan 8.230 nan 0.000 0.434 144 P HA -0.209 nan 4.420 nan 0.000 0.212 144 P C 1.521 178.816 177.300 -0.010 0.000 1.174 144 P CA 2.063 65.153 63.100 -0.016 0.000 0.934 144 P CB -0.277 31.418 31.700 -0.009 0.000 0.791 145 G N -0.835 107.964 108.800 -0.002 0.000 2.418 145 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 145 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 145 G C 1.570 176.476 174.900 0.010 0.000 1.158 145 G CA 0.660 45.766 45.100 0.010 0.000 0.771 145 G HN 0.200 nan 8.290 nan 0.000 0.545 146 L N 0.041 121.260 121.223 -0.007 0.000 2.012 146 L HA -0.107 4.233 4.340 0.001 0.000 0.210 146 L C 3.026 179.868 176.870 -0.046 0.000 1.073 146 L CA 0.710 55.538 54.840 -0.020 0.000 0.748 146 L CB -0.437 41.588 42.059 -0.056 0.000 0.891 146 L HN 0.106 nan 8.230 nan 0.000 0.431 147 V N -0.125 119.748 119.914 -0.068 0.000 2.358 147 V HA -0.278 3.843 4.120 0.001 0.000 0.246 147 V C 2.189 178.272 176.094 -0.018 0.000 1.047 147 V CA 2.046 64.299 62.300 -0.078 0.000 1.035 147 V CB -0.717 31.063 31.823 -0.072 0.000 0.658 147 V HN 0.513 nan 8.190 nan 0.000 0.452 148 N N 0.585 119.285 118.700 0.000 0.000 2.120 148 N HA -0.160 4.581 4.740 0.001 0.000 0.188 148 N C 1.740 177.272 175.510 0.038 0.000 1.024 148 N CA 1.623 54.684 53.050 0.018 0.000 0.852 148 N CB -0.301 38.197 38.487 0.019 0.000 1.003 148 N HN 0.418 nan 8.380 nan 0.000 0.424 149 A N 0.245 123.099 122.820 0.056 0.000 1.902 149 A HA 0.021 4.341 4.320 0.001 0.000 0.217 149 A C 2.340 180.009 177.584 0.142 0.000 1.181 149 A CA 1.838 53.931 52.037 0.093 0.000 0.623 149 A CB -1.245 17.826 19.000 0.118 0.000 0.818 149 A HN 0.442 nan 8.150 nan 0.000 0.443 150 A N -1.113 121.821 122.820 0.190 0.000 1.902 150 A HA -0.107 4.213 4.320 0.001 0.000 0.217 150 A C 2.310 179.994 177.584 0.167 0.000 1.181 150 A CA 2.348 54.607 52.037 0.369 0.000 0.623 150 A CB -1.279 17.840 19.000 0.197 0.000 0.818 150 A HN 0.424 nan 8.150 nan 0.000 0.443 151 T N 0.865 115.465 114.554 0.076 0.000 2.708 151 T HA -0.167 4.184 4.350 0.001 0.000 0.266 151 T C 1.803 176.501 174.700 -0.004 0.000 1.037 151 T CA 1.936 64.053 62.100 0.028 0.000 1.146 151 T CB -0.649 68.230 68.868 0.018 0.000 0.865 151 T HN 0.652 nan 8.240 nan 0.000 0.435 152 I N 1.827 122.391 120.570 -0.010 0.000 2.286 152 I HA -0.132 4.038 4.170 0.001 0.000 0.248 152 I C 2.671 178.722 176.117 -0.111 0.000 1.115 152 I CA 1.751 63.014 61.300 -0.062 0.000 1.392 152 I CB -1.779 36.185 38.000 -0.060 0.000 1.065 152 I HN 0.250 nan 8.210 nan 0.000 0.418 153 T N 0.100 114.602 114.554 -0.087 0.000 2.746 153 T HA -0.080 4.271 4.350 0.001 0.000 0.267 153 T C 1.918 176.540 174.700 -0.130 0.000 1.039 153 T CA 1.468 63.477 62.100 -0.150 0.000 1.142 153 T CB -0.995 67.775 68.868 -0.164 0.000 0.866 153 T HN 0.441 nan 8.240 nan 0.000 0.444 154 L N 0.643 121.819 121.223 -0.079 0.000 2.046 154 L HA 0.042 4.383 4.340 0.001 0.000 0.208 154 L C 2.702 179.525 176.870 -0.077 0.000 1.077 154 L CA 1.540 56.337 54.840 -0.071 0.000 0.747 154 L CB -0.699 41.336 42.059 -0.040 0.000 0.896 154 L HN 0.377 nan 8.230 nan 0.000 0.432 155 I N -1.074 119.447 120.570 -0.082 0.000 2.676 155 I HA -0.178 3.993 4.170 0.001 0.000 0.259 155 I C 2.092 178.146 176.117 -0.105 0.000 1.194 155 I CA 1.813 63.057 61.300 -0.093 0.000 1.473 155 I CB -0.345 37.599 38.000 -0.094 0.000 1.096 155 I HN 0.199 nan 8.210 nan 0.000 0.443 156 T N -1.611 112.868 114.554 -0.125 0.000 3.081 156 T HA 0.124 4.474 4.350 0.001 0.000 0.250 156 T C 1.614 176.272 174.700 -0.069 0.000 1.100 156 T CA 0.502 62.524 62.100 -0.130 0.000 1.038 156 T CB -0.366 68.366 68.868 -0.227 0.000 0.962 156 T HN 0.369 nan 8.240 nan 0.000 0.516 157 L N 1.861 123.045 121.223 -0.066 0.000 2.017 157 L HA 0.020 4.360 4.340 0.001 0.000 0.208 157 L C 2.439 179.315 176.870 0.011 0.000 1.073 157 L CA 1.572 56.399 54.840 -0.022 0.000 0.745 157 L CB -0.823 41.210 42.059 -0.043 0.000 0.894 157 L HN 0.132 nan 8.230 nan 0.000 0.432 158 V N 0.283 120.183 119.914 -0.023 0.000 2.295 158 V HA -0.222 3.899 4.120 0.001 0.000 0.246 158 V C 2.625 178.708 176.094 -0.017 0.000 1.049 158 V CA 1.856 64.143 62.300 -0.021 0.000 1.024 158 V CB -1.637 30.158 31.823 -0.046 0.000 0.648 158 V HN 0.659 nan 8.190 nan 0.000 0.447 159 G N -1.827 106.951 108.800 -0.036 0.000 2.418 159 G HA2 -0.323 3.637 3.960 0.001 0.000 0.217 159 G HA3 -0.323 3.637 3.960 0.001 0.000 0.217 159 G C 1.585 176.445 174.900 -0.066 0.000 1.158 159 G CA 1.033 46.105 45.100 -0.048 0.000 0.771 159 G HN 0.526 nan 8.290 nan 0.000 0.545 160 Y N 1.188 121.408 120.300 -0.134 0.000 2.293 160 Y HA -0.005 4.545 4.550 0.001 0.000 0.291 160 Y C 3.080 178.947 175.900 -0.056 0.000 1.137 160 Y CA 1.420 59.433 58.100 -0.145 0.000 1.202 160 Y CB -0.115 38.240 38.460 -0.175 0.000 0.990 160 Y HN 0.255 nan 8.280 nan 0.000 0.537 161 S N -0.361 115.399 115.700 0.100 0.000 2.515 161 S HA -0.076 4.395 4.470 0.001 0.000 0.231 161 S C 2.101 176.708 174.600 0.012 0.000 0.987 161 S CA 0.650 58.893 58.200 0.072 0.000 0.936 161 S CB -0.557 62.676 63.200 0.055 0.000 0.766 161 S HN 0.531 nan 8.310 nan 0.000 0.528 162 A N 1.033 123.842 122.820 -0.020 0.000 2.178 162 A HA 0.008 4.329 4.320 0.001 0.000 0.218 162 A C 1.787 179.349 177.584 -0.036 0.000 1.157 162 A CA 1.046 53.073 52.037 -0.017 0.000 0.689 162 A CB -0.351 18.640 19.000 -0.015 0.000 0.787 162 A HN 0.545 nan 8.150 nan 0.000 0.465 163 M N -0.732 118.820 119.600 -0.080 0.000 2.495 163 M HA 0.094 4.574 4.480 0.001 0.000 0.237 163 M C 1.972 178.236 176.300 -0.059 0.000 1.131 163 M CA 0.449 55.693 55.300 -0.094 0.000 1.032 163 M CB -1.420 31.069 32.600 -0.185 0.000 1.513 163 M HN 0.407 nan 8.290 nan 0.000 0.488 164 G N 0.707 109.491 108.800 -0.027 0.000 2.442 164 G HA2 -0.151 3.810 3.960 0.001 0.000 0.219 164 G HA3 -0.151 3.810 3.960 0.001 0.000 0.219 164 G C 1.547 176.401 174.900 -0.076 0.000 1.141 164 G CA 1.011 46.099 45.100 -0.020 0.000 0.763 164 G HN 0.520 nan 8.290 nan 0.000 0.554 165 G N 1.074 109.826 108.800 -0.079 0.000 2.440 165 G HA2 0.031 3.991 3.960 0.001 0.000 0.218 165 G HA3 0.031 3.991 3.960 0.001 0.000 0.218 165 G C 2.011 176.600 174.900 -0.519 0.000 1.154 165 G CA 1.593 46.596 45.100 -0.162 0.000 0.767 165 G HN 0.643 nan 8.290 nan 0.000 0.552 166 A N -0.537 122.075 122.820 -0.347 0.000 1.841 166 A HA 0.267 4.588 4.320 0.001 0.000 0.214 166 A C 2.135 179.511 177.584 -0.345 0.000 1.195 166 A CA 2.320 54.119 52.037 -0.397 0.000 0.611 166 A CB -0.428 18.461 19.000 -0.184 0.000 0.835 166 A HN 0.320 nan 8.150 nan 0.000 0.443 167 V N -2.613 117.189 119.914 -0.187 0.000 5.356 167 V HA 0.363 4.483 4.120 0.001 0.000 0.145 167 V C 2.489 178.537 176.094 -0.076 0.000 0.911 167 V CA 0.277 62.503 62.300 -0.124 0.000 1.415 167 V CB -0.969 30.820 31.823 -0.058 0.000 2.421 167 V HN 0.411 nan 8.190 nan 0.000 0.351 168 G N 0.394 109.175 108.800 -0.032 0.000 2.421 168 G HA2 -0.035 3.926 3.960 0.001 0.000 0.216 168 G HA3 -0.035 3.926 3.960 0.001 0.000 0.216 168 G C 0.877 175.775 174.900 -0.003 0.000 1.171 168 G CA 0.853 45.947 45.100 -0.010 0.000 0.775 168 G HN 0.873 nan 8.290 nan 0.000 0.543 169 A N 0.235 123.053 122.820 -0.002 0.000 2.540 169 A HA 0.493 4.814 4.320 0.001 0.000 0.239 169 A C 1.202 178.796 177.584 0.017 0.000 1.061 169 A CA 0.459 52.503 52.037 0.012 0.000 0.758 169 A CB 0.348 19.360 19.000 0.020 0.000 0.991 169 A HN 0.747 nan 8.150 nan 0.000 0.502 170 G N 2.275 111.099 108.800 0.039 0.000 3.717 170 G HA2 0.456 4.417 3.960 0.001 0.000 0.258 170 G HA3 0.456 4.417 3.960 0.001 0.000 0.258 170 G C 0.503 175.442 174.900 0.066 0.000 1.088 170 G CA 0.345 45.483 45.100 0.063 0.000 1.737 170 G HN 1.097 nan 8.290 nan 0.000 0.648 171 G N -0.211 108.619 108.800 0.050 0.000 2.528 171 G HA2 0.380 4.341 3.960 0.001 0.000 0.289 171 G HA3 0.380 4.341 3.960 0.001 0.000 0.289 171 G C 0.929 175.873 174.900 0.073 0.000 1.192 171 G CA -0.704 44.428 45.100 0.052 0.000 0.921 171 G HN 0.149 nan 8.290 nan 0.000 0.512 172 L N 1.290 122.553 121.223 0.068 0.000 2.079 172 L HA 0.020 4.360 4.340 0.001 0.000 0.210 172 L C 3.121 180.052 176.870 0.102 0.000 1.081 172 L CA 2.169 57.055 54.840 0.078 0.000 0.752 172 L CB -0.903 41.190 42.059 0.056 0.000 0.896 172 L HN 0.675 nan 8.230 nan 0.000 0.433 173 G N -1.373 107.479 108.800 0.086 0.000 2.469 173 G HA2 -0.358 3.603 3.960 0.001 0.000 0.220 173 G HA3 -0.358 3.603 3.960 0.001 0.000 0.220 173 G C 1.562 176.565 174.900 0.171 0.000 1.136 173 G CA 0.901 46.067 45.100 0.110 0.000 0.759 173 G HN 0.475 nan 8.290 nan 0.000 0.562 174 Q N 0.136 120.010 119.800 0.124 0.000 2.096 174 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 174 Q C 2.514 178.690 176.000 0.294 0.000 0.982 174 Q CA 1.842 57.743 55.803 0.163 0.000 0.850 174 Q CB -0.290 28.504 28.738 0.093 0.000 0.901 174 Q HN 0.650 nan 8.270 nan 0.000 0.422 175 I N -1.664 119.051 120.570 0.242 0.000 2.315 175 I HA 0.047 4.217 4.170 0.001 0.000 0.248 175 I C 2.043 178.369 176.117 0.349 0.000 1.117 175 I CA 1.951 63.432 61.300 0.302 0.000 1.404 175 I CB -0.880 37.210 38.000 0.150 0.000 1.071 175 I HN 0.107 nan 8.210 nan 0.000 0.419 176 G N -0.245 108.706 108.800 0.251 0.000 2.418 176 G HA2 -0.324 3.637 3.960 0.001 0.000 0.217 176 G HA3 -0.324 3.637 3.960 0.001 0.000 0.217 176 G C 1.688 176.748 174.900 0.267 0.000 1.158 176 G CA 1.082 46.318 45.100 0.227 0.000 0.771 176 G HN 0.586 nan 8.290 nan 0.000 0.545 177 Y N 0.896 121.292 120.300 0.160 0.000 2.114 177 Y HA -0.207 4.343 4.550 0.001 0.000 0.284 177 Y C 2.967 178.977 175.900 0.184 0.000 1.143 177 Y CA 2.505 60.707 58.100 0.170 0.000 1.135 177 Y CB -0.270 38.262 38.460 0.120 0.000 0.980 177 Y HN 0.325 nan 8.280 nan 0.000 0.499 178 Q N -1.210 118.786 119.800 0.328 0.000 2.084 178 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 178 Q C 1.491 177.321 176.000 -0.284 0.000 0.978 178 Q CA 1.987 57.831 55.803 0.068 0.000 0.844 178 Q CB -0.355 28.512 28.738 0.215 0.000 0.898 178 Q HN 0.674 nan 8.270 nan 0.000 0.426 179 Y N -1.434 118.901 120.300 0.058 0.000 2.482 179 Y HA 0.230 4.780 4.550 0.001 0.000 0.270 179 Y C 1.758 177.682 175.900 0.039 0.000 1.152 179 Y CA 0.588 58.710 58.100 0.037 0.000 1.292 179 Y CB 0.509 39.004 38.460 0.060 0.000 1.070 179 Y HN 0.233 nan 8.280 nan 0.000 0.528 180 G N -1.725 107.142 108.800 0.111 0.000 2.865 180 G HA2 -0.154 3.806 3.960 0.001 0.000 0.204 180 G HA3 -0.154 3.806 3.960 0.001 0.000 0.204 180 G C 1.339 176.276 174.900 0.061 0.000 1.140 180 G CA 0.070 45.239 45.100 0.116 0.000 0.842 180 G HN 0.381 nan 8.290 nan 0.000 0.631 181 Y N 1.840 122.000 120.300 -0.233 0.000 2.145 181 Y HA 0.078 4.629 4.550 0.001 0.000 0.286 181 Y C 0.981 176.698 175.900 -0.305 0.000 1.145 181 Y CA 1.072 58.968 58.100 -0.339 0.000 1.148 181 Y CB 0.036 37.987 38.460 -0.848 0.000 0.981 181 Y HN 0.146 nan 8.280 nan 0.000 0.507 182 I N -0.892 119.317 120.570 -0.602 0.000 2.382 182 I HA 0.660 4.830 4.170 0.001 0.000 0.286 182 I C -0.024 175.824 176.117 -0.448 0.000 1.002 182 I CA -0.615 60.319 61.300 -0.609 0.000 1.135 182 I CB 1.406 39.083 38.000 -0.537 0.000 1.288 182 I HN 0.291 nan 8.210 nan 0.000 0.448 183 G N 4.319 112.822 108.800 -0.495 0.000 2.846 183 G HA2 -0.200 3.760 3.960 0.001 0.000 0.254 183 G HA3 -0.200 3.760 3.960 0.001 0.000 0.254 183 G C -0.717 174.059 174.900 -0.206 0.000 1.017 183 G CA -0.776 44.095 45.100 -0.381 0.000 1.188 183 G HN 0.618 nan 8.290 nan 0.000 0.518 184 Y N 0.899 121.152 120.300 -0.079 0.000 2.610 184 Y HA 0.327 4.878 4.550 0.001 0.000 0.332 184 Y C 1.037 176.946 175.900 0.015 0.000 1.201 184 Y CA -0.871 57.211 58.100 -0.030 0.000 1.465 184 Y CB 0.664 39.109 38.460 -0.025 0.000 1.283 184 Y HN 0.546 nan 8.280 nan 0.000 0.563 185 N N 1.001 119.829 118.700 0.213 0.000 2.314 185 N HA 0.402 5.143 4.740 0.001 0.000 0.294 185 N C 0.246 175.837 175.510 0.134 0.000 1.029 185 N CA 0.080 53.240 53.050 0.182 0.000 0.845 185 N CB 1.926 40.560 38.487 0.245 0.000 1.321 185 N HN 0.693 nan 8.380 nan 0.000 0.481 186 A N 2.811 125.697 122.820 0.109 0.000 1.930 186 A HA -0.006 4.314 4.320 0.001 0.000 0.217 186 A C 1.672 179.293 177.584 0.062 0.000 1.175 186 A CA 2.674 54.756 52.037 0.075 0.000 0.627 186 A CB -0.845 18.193 19.000 0.063 0.000 0.815 186 A HN 0.829 nan 8.150 nan 0.000 0.443 187 T N -1.787 112.805 114.554 0.063 0.000 3.174 187 T HA 0.302 4.653 4.350 0.001 0.000 0.252 187 T C 1.942 176.667 174.700 0.040 0.000 0.984 187 T CA 1.408 63.535 62.100 0.045 0.000 1.113 187 T CB -0.804 68.084 68.868 0.034 0.000 1.088 187 T HN 0.719 nan 8.240 nan 0.000 0.442 188 V N -0.076 119.856 119.914 0.031 0.000 2.343 188 V HA -0.107 4.014 4.120 0.001 0.000 0.247 188 V C 2.503 178.624 176.094 0.045 0.000 1.051 188 V CA 1.945 64.246 62.300 0.002 0.000 1.036 188 V CB -0.938 30.818 31.823 -0.111 0.000 0.654 188 V HN 0.448 nan 8.190 nan 0.000 0.451 189 M N 1.487 121.147 119.600 0.098 0.000 2.175 189 M HA -0.161 4.319 4.480 0.001 0.000 0.264 189 M C 2.254 178.601 176.300 0.078 0.000 1.063 189 M CA 2.237 57.607 55.300 0.116 0.000 1.119 189 M CB -1.541 31.152 32.600 0.155 0.000 1.377 189 M HN 0.713 nan 8.290 nan 0.000 0.415 190 N N -0.095 118.644 118.700 0.065 0.000 2.084 190 N HA -0.175 4.565 4.740 0.001 0.000 0.190 190 N C 1.518 177.050 175.510 0.038 0.000 1.030 190 N CA 2.716 55.794 53.050 0.047 0.000 0.849 190 N CB -0.234 38.278 38.487 0.042 0.000 1.012 190 N HN 0.558 nan 8.380 nan 0.000 0.423 191 T N -1.143 113.432 114.554 0.035 0.000 2.881 191 T HA -0.056 4.295 4.350 0.001 0.000 0.270 191 T C 2.175 176.892 174.700 0.028 0.000 1.068 191 T CA 1.314 63.431 62.100 0.028 0.000 1.131 191 T CB -0.710 68.172 68.868 0.024 0.000 0.871 191 T HN -0.006 nan 8.240 nan 0.000 0.479 192 V N 1.954 121.890 119.914 0.036 0.000 2.343 192 V HA -0.090 4.030 4.120 0.001 0.000 0.247 192 V C 2.684 178.795 176.094 0.027 0.000 1.051 192 V CA 1.583 63.906 62.300 0.038 0.000 1.036 192 V CB -0.895 30.964 31.823 0.059 0.000 0.654 192 V HN 0.478 nan 8.190 nan 0.000 0.451 193 L N 0.174 121.413 121.223 0.027 0.000 1.994 193 L HA -0.126 4.215 4.340 0.001 0.000 0.208 193 L C 2.473 179.340 176.870 -0.005 0.000 1.071 193 L CA 2.165 57.011 54.840 0.010 0.000 0.745 193 L CB -0.814 41.254 42.059 0.014 0.000 0.892 193 L HN 0.216 nan 8.230 nan 0.000 0.431 194 V N 0.335 120.253 119.914 0.006 0.000 2.295 194 V HA -0.300 3.821 4.120 0.001 0.000 0.246 194 V C 2.749 178.845 176.094 0.003 0.000 1.049 194 V CA 1.796 64.100 62.300 0.007 0.000 1.024 194 V CB -0.588 31.249 31.823 0.023 0.000 0.648 194 V HN 0.485 nan 8.190 nan 0.000 0.447 195 L N -0.586 120.643 121.223 0.011 0.000 2.046 195 L HA -0.157 4.184 4.340 0.001 0.000 0.208 195 L C 2.163 179.031 176.870 -0.004 0.000 1.077 195 L CA 1.889 56.737 54.840 0.013 0.000 0.747 195 L CB -0.394 41.676 42.059 0.018 0.000 0.896 195 L HN 0.212 nan 8.230 nan 0.000 0.432 196 L N -1.931 119.282 121.223 -0.016 0.000 2.056 196 L HA -0.164 4.176 4.340 0.001 0.000 0.207 196 L C 2.363 179.179 176.870 -0.090 0.000 1.078 196 L CA 0.845 55.661 54.840 -0.041 0.000 0.749 196 L CB -0.561 41.476 42.059 -0.036 0.000 0.901 196 L HN 0.107 nan 8.230 nan 0.000 0.433 197 V N 0.761 120.610 119.914 -0.108 0.000 2.343 197 V HA -0.279 3.842 4.120 0.001 0.000 0.247 197 V C 2.351 178.285 176.094 -0.267 0.000 1.051 197 V CA 2.068 64.234 62.300 -0.224 0.000 1.036 197 V CB -0.538 31.172 31.823 -0.189 0.000 0.654 197 V HN 0.539 nan 8.190 nan 0.000 0.451 198 I N -1.054 119.469 120.570 -0.080 0.000 2.394 198 I HA -0.165 4.006 4.170 0.001 0.000 0.251 198 I C 2.272 178.395 176.117 0.010 0.000 1.136 198 I CA 1.594 62.920 61.300 0.043 0.000 1.425 198 I CB -0.406 37.649 38.000 0.091 0.000 1.079 198 I HN 0.264 nan 8.210 nan 0.000 0.425 199 L N 0.892 122.095 121.223 -0.034 0.000 2.046 199 L HA -0.110 4.230 4.340 0.001 0.000 0.208 199 L C 2.401 179.227 176.870 -0.073 0.000 1.077 199 L CA 1.771 56.591 54.840 -0.033 0.000 0.747 199 L CB -0.601 41.437 42.059 -0.035 0.000 0.896 199 L HN 0.190 nan 8.230 nan 0.000 0.432 200 V N -1.045 118.779 119.914 -0.151 0.000 2.295 200 V HA -0.355 3.766 4.120 0.001 0.000 0.246 200 V C 2.269 178.255 176.094 -0.181 0.000 1.049 200 V CA 2.226 64.408 62.300 -0.196 0.000 1.024 200 V CB -0.938 30.694 31.823 -0.318 0.000 0.648 200 V HN 0.478 nan 8.190 nan 0.000 0.447 201 Y N -0.521 119.631 120.300 -0.247 0.000 2.181 201 Y HA -0.206 4.345 4.550 0.001 0.000 0.288 201 Y C 2.494 178.126 175.900 -0.447 0.000 1.146 201 Y CA 0.966 58.755 58.100 -0.518 0.000 1.164 201 Y CB -0.108 38.011 38.460 -0.568 0.000 0.982 201 Y HN 0.163 nan 8.280 nan 0.000 0.515 202 L N -0.267 120.977 121.223 0.035 0.000 2.042 202 L HA -0.271 4.069 4.340 0.001 0.000 0.210 202 L C 2.188 179.096 176.870 0.063 0.000 1.076 202 L CA 1.506 56.412 54.840 0.110 0.000 0.749 202 L CB -0.653 41.463 42.059 0.095 0.000 0.893 202 L HN 0.362 nan 8.230 nan 0.000 0.432 203 I N -0.433 120.135 120.570 -0.004 0.000 2.179 203 I HA -0.360 3.810 4.170 0.001 0.000 0.242 203 I C 2.747 178.867 176.117 0.005 0.000 1.088 203 I CA 1.485 62.778 61.300 -0.012 0.000 1.357 203 I CB -0.299 37.675 38.000 -0.044 0.000 1.051 203 I HN 0.365 nan 8.210 nan 0.000 0.409 204 Q N 0.828 120.611 119.800 -0.029 0.000 2.119 204 Q HA -0.181 4.160 4.340 0.001 0.000 0.201 204 Q C 2.318 178.388 176.000 0.116 0.000 0.972 204 Q CA 1.616 57.419 55.803 0.001 0.000 0.847 204 Q CB -0.149 28.561 28.738 -0.047 0.000 0.903 204 Q HN 0.489 nan 8.270 nan 0.000 0.433 205 F N 0.167 120.148 119.950 0.051 0.000 2.269 205 F HA -0.159 4.369 4.527 0.001 0.000 0.301 205 F C 2.310 178.112 175.800 0.002 0.000 1.082 205 F CA 0.083 58.093 58.000 0.016 0.000 1.360 205 F CB -0.090 38.914 39.000 0.007 0.000 1.041 205 F HN 0.248 nan 8.300 nan 0.000 0.512 206 A N 0.825 123.762 122.820 0.195 0.000 2.125 206 A HA -0.020 4.301 4.320 0.001 0.000 0.219 206 A C 2.269 179.891 177.584 0.063 0.000 1.156 206 A CA 1.159 53.252 52.037 0.093 0.000 0.671 206 A CB -1.445 17.583 19.000 0.047 0.000 0.794 206 A HN 0.410 nan 8.150 nan 0.000 0.459 207 G N 0.301 109.151 108.800 0.082 0.000 3.993 207 G HA2 -0.154 3.807 3.960 0.001 0.000 0.231 207 G HA3 -0.154 3.807 3.960 0.001 0.000 0.231 207 G C 0.368 175.284 174.900 0.027 0.000 0.886 207 G CA 0.919 46.052 45.100 0.054 0.000 0.729 207 G HN 0.631 nan 8.290 nan 0.000 1.434 208 D N 0.000 120.415 120.400 0.025 0.000 6.856 208 D HA 0.000 4.641 4.640 0.001 0.000 0.175 208 D CA 0.000 54.002 54.000 0.002 0.000 0.868 208 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683