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 3bac_1_A DATA FIRST_RESID 69 DATA SEQUENCE GFSQIRHEIP MLSLDNAFSD AEFNAFVKRI EDRLILLPKP LTFCCEPKLD DATA SEQUENCE GLAVSILYVN GELTQAATRG DGTTGEDITA NIRTIRNVPL QLLTDNPPAR DATA SEQUENCE LEVRGEVFMP HAGFERLNKY ALEHNEKTFA NPRNAAAGSL RQLDPNITSK DATA SEQUENCE RPLVLNAYGI GIAEGVGLPT THYARLQWLK SIGIPVNPEI RLCNGADEVL DATA SEQUENCE DFYQDIQNKR SSLGYDIDGT VLKINDIALQ NELGFISKAP RWAIAYKFPA DATA SEQUENCE QEELT 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 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 69 G C 0.000 174.847 174.900 -0.088 0.000 0.946 69 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 70 F N 1.612 121.562 119.950 -0.001 0.000 2.418 70 F HA 0.509 5.036 4.527 0.000 0.000 0.341 70 F C 1.331 177.125 175.800 -0.010 0.000 1.120 70 F CA -0.065 57.932 58.000 -0.005 0.000 1.232 70 F CB 1.369 40.368 39.000 -0.002 0.000 1.175 70 F HN 0.199 nan 8.300 nan 0.000 0.569 71 S N 1.435 117.228 115.700 0.154 0.000 2.562 71 S HA 0.138 4.608 4.470 0.000 0.000 0.281 71 S C -0.143 174.504 174.600 0.078 0.000 1.333 71 S CA -0.724 57.524 58.200 0.079 0.000 1.052 71 S CB 0.666 63.893 63.200 0.045 0.000 0.884 71 S HN 0.400 nan 8.310 nan 0.000 0.506 72 Q N 1.363 121.183 119.800 0.033 0.000 2.299 72 Q HA 0.559 4.899 4.340 0.000 0.000 0.246 72 Q C -0.684 175.294 176.000 -0.036 0.000 0.935 72 Q CA 0.239 56.039 55.803 -0.004 0.000 0.887 72 Q CB 0.651 29.380 28.738 -0.016 0.000 1.223 72 Q HN 0.581 nan 8.270 nan 0.000 0.439 73 I N 2.070 122.586 120.570 -0.090 0.000 2.499 73 I HA 0.371 4.541 4.170 0.000 0.000 0.288 73 I C -0.441 175.525 176.117 -0.251 0.000 1.048 73 I CA -0.775 60.451 61.300 -0.123 0.000 1.062 73 I CB 2.037 39.982 38.000 -0.093 0.000 1.238 73 I HN 0.344 nan 8.210 nan 0.000 0.426 74 R N 5.386 125.778 120.500 -0.179 0.000 2.202 74 R HA 0.280 4.620 4.340 0.000 0.000 0.334 74 R C -0.422 175.784 176.300 -0.158 0.000 1.036 74 R CA -0.589 55.394 56.100 -0.195 0.000 0.878 74 R CB 0.432 30.679 30.300 -0.088 0.000 1.067 74 R HN 0.481 nan 8.270 nan 0.000 0.457 75 H N 3.576 122.646 119.070 -0.000 0.000 3.046 75 H HA -0.064 4.492 4.556 0.000 0.000 0.303 75 H C 0.675 176.004 175.328 0.002 0.000 1.002 75 H CA 0.397 56.447 56.048 0.003 0.000 1.460 75 H CB 0.837 30.604 29.762 0.008 0.000 1.493 75 H HN 0.732 nan 8.280 nan 0.000 0.559 76 E N 2.539 122.810 120.200 0.118 0.000 2.070 76 E HA -0.104 4.246 4.350 0.000 0.000 0.197 76 E C 0.290 176.927 176.600 0.061 0.000 1.004 76 E CA 0.979 57.419 56.400 0.066 0.000 0.805 76 E CB 0.274 30.006 29.700 0.053 0.000 0.744 76 E HN 0.500 nan 8.360 nan 0.000 0.451 77 I N 1.695 122.309 120.570 0.074 0.000 2.441 77 I HA 0.217 4.387 4.170 0.000 0.000 0.295 77 I C -2.155 173.995 176.117 0.055 0.000 0.994 77 I CA -2.635 58.690 61.300 0.042 0.000 1.144 77 I CB 1.653 39.673 38.000 0.032 0.000 1.314 77 I HN -0.094 nan 8.210 nan 0.000 0.445 78 P HA 0.074 nan 4.420 nan 0.000 0.271 78 P C -1.021 176.278 177.300 -0.002 0.000 1.233 78 P CA -0.144 62.977 63.100 0.034 0.000 0.789 78 P CB 0.830 32.530 31.700 -0.001 0.000 0.951 79 M N 1.616 121.209 119.600 -0.012 0.000 2.325 79 M HA 0.177 4.657 4.480 0.000 0.000 0.305 79 M C -0.469 175.849 176.300 0.030 0.000 1.047 79 M CA -0.955 54.325 55.300 -0.034 0.000 0.981 79 M CB 0.423 32.928 32.600 -0.159 0.000 1.307 79 M HN 0.160 nan 8.290 nan 0.000 0.418 80 L N 1.315 122.572 121.223 0.057 0.000 2.479 80 L HA 0.175 4.515 4.340 0.000 0.000 0.270 80 L C 1.134 178.033 176.870 0.048 0.000 1.236 80 L CA 0.582 55.465 54.840 0.070 0.000 0.823 80 L CB 0.315 42.451 42.059 0.130 0.000 1.098 80 L HN 0.646 nan 8.230 nan 0.000 0.500 81 S N 0.839 116.562 115.700 0.038 0.000 2.718 81 S HA 0.849 5.319 4.470 0.000 0.000 0.292 81 S C -0.408 174.186 174.600 -0.011 0.000 1.125 81 S CA -0.872 57.334 58.200 0.010 0.000 1.013 81 S CB 1.182 64.390 63.200 0.014 0.000 1.192 81 S HN 0.364 nan 8.310 nan 0.000 0.535 82 L N 0.373 121.571 121.223 -0.041 0.000 2.371 82 L HA 0.558 4.898 4.340 0.000 0.000 0.262 82 L C -1.132 175.688 176.870 -0.083 0.000 1.006 82 L CA -1.039 53.754 54.840 -0.078 0.000 0.818 82 L CB 2.070 44.053 42.059 -0.127 0.000 1.354 82 L HN 0.588 nan 8.230 nan 0.000 0.415 83 D N 0.908 121.240 120.400 -0.113 0.000 2.329 83 D HA 0.328 4.968 4.640 0.000 0.000 0.246 83 D C -0.547 175.642 176.300 -0.186 0.000 1.111 83 D CA -0.105 53.831 54.000 -0.107 0.000 0.941 83 D CB 0.861 41.600 40.800 -0.102 0.000 1.169 83 D HN 0.336 nan 8.370 nan 0.000 0.441 84 N N -0.303 118.296 118.700 -0.168 0.000 2.402 84 N HA 0.730 5.470 4.740 0.000 0.000 0.294 84 N C -1.149 174.118 175.510 -0.405 0.000 1.203 84 N CA -0.663 52.173 53.050 -0.356 0.000 0.838 84 N CB 2.050 40.272 38.487 -0.442 0.000 1.306 84 N HN 0.348 nan 8.380 nan 0.000 0.510 85 A N 0.445 122.884 122.820 -0.636 0.000 2.422 85 A HA 0.680 5.000 4.320 0.000 0.000 0.302 85 A C -1.199 175.989 177.584 -0.661 0.000 1.041 85 A CA -0.582 51.210 52.037 -0.409 0.000 0.708 85 A CB 0.430 19.301 19.000 -0.215 0.000 1.257 85 A HN 0.631 nan 8.150 nan 0.000 0.414 86 F N 1.501 121.410 119.950 -0.070 0.000 2.735 86 F HA 0.356 4.883 4.527 0.000 0.000 0.308 86 F C 0.902 176.660 175.800 -0.070 0.000 1.112 86 F CA 0.439 58.403 58.000 -0.060 0.000 1.235 86 F CB 0.766 39.750 39.000 -0.027 0.000 1.027 86 F HN 0.587 nan 8.300 nan 0.000 0.528 87 S N -2.253 113.460 115.700 0.021 0.000 2.552 87 S HA 0.244 4.714 4.470 0.000 0.000 0.272 87 S C -0.326 174.252 174.600 -0.036 0.000 1.150 87 S CA -0.916 57.281 58.200 -0.004 0.000 0.849 87 S CB 1.501 64.736 63.200 0.058 0.000 1.113 87 S HN -0.087 nan 8.310 nan 0.000 0.458 88 D N 1.640 122.019 120.400 -0.035 0.000 2.178 88 D HA 0.013 4.653 4.640 0.000 0.000 0.201 88 D C 2.191 178.548 176.300 0.095 0.000 0.980 88 D CA 1.856 55.877 54.000 0.035 0.000 0.842 88 D CB -0.747 40.073 40.800 0.032 0.000 0.948 88 D HN 0.717 nan 8.370 nan 0.000 0.472 89 A N 1.373 124.226 122.820 0.055 0.000 1.859 89 A HA -0.267 4.053 4.320 0.000 0.000 0.217 89 A C 2.057 179.671 177.584 0.051 0.000 1.198 89 A CA 1.792 53.856 52.037 0.046 0.000 0.629 89 A CB -0.697 18.325 19.000 0.037 0.000 0.830 89 A HN 0.255 nan 8.150 nan 0.000 0.446 90 E N -1.517 118.723 120.200 0.067 0.000 2.153 90 E HA -0.158 4.192 4.350 0.000 0.000 0.194 90 E C 1.777 178.435 176.600 0.096 0.000 0.988 90 E CA 1.133 57.578 56.400 0.074 0.000 0.811 90 E CB -0.286 29.467 29.700 0.088 0.000 0.746 90 E HN 0.763 nan 8.360 nan 0.000 0.466 91 F N 2.602 122.533 119.950 -0.032 0.000 2.113 91 F HA -0.176 4.351 4.527 0.000 0.000 0.297 91 F C 1.927 177.772 175.800 0.075 0.000 1.103 91 F CA 1.271 59.268 58.000 -0.005 0.000 1.248 91 F CB 0.024 38.954 39.000 -0.117 0.000 0.999 91 F HN -0.084 nan 8.300 nan 0.000 0.475 92 N N 1.149 119.699 118.700 -0.251 0.000 2.166 92 N HA -0.178 4.562 4.740 0.000 0.000 0.186 92 N C 2.041 177.410 175.510 -0.236 0.000 1.019 92 N CA 1.274 54.128 53.050 -0.326 0.000 0.856 92 N CB -0.779 37.642 38.487 -0.110 0.000 0.993 92 N HN 0.437 nan 8.380 nan 0.000 0.426 93 A N 1.477 124.235 122.820 -0.103 0.000 1.892 93 A HA -0.201 4.119 4.320 0.000 0.000 0.218 93 A C 2.074 179.627 177.584 -0.051 0.000 1.188 93 A CA 1.350 53.358 52.037 -0.049 0.000 0.631 93 A CB -1.034 17.972 19.000 0.010 0.000 0.822 93 A HN 0.336 nan 8.150 nan 0.000 0.447 94 F N 0.774 120.600 119.950 -0.206 0.000 2.134 94 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 94 F C 2.134 177.802 175.800 -0.219 0.000 1.097 94 F CA 1.810 59.693 58.000 -0.194 0.000 1.264 94 F CB -0.642 38.239 39.000 -0.199 0.000 1.001 94 F HN 0.020 nan 8.300 nan 0.000 0.479 95 V N 1.038 120.525 119.914 -0.711 0.000 2.237 95 V HA -0.318 3.802 4.120 0.000 0.000 0.245 95 V C 2.518 178.383 176.094 -0.381 0.000 1.046 95 V CA 2.367 64.272 62.300 -0.658 0.000 1.007 95 V CB -0.896 30.597 31.823 -0.550 0.000 0.638 95 V HN 0.311 nan 8.190 nan 0.000 0.445 96 K N 0.766 121.007 120.400 -0.264 0.000 2.015 96 K HA -0.246 4.074 4.320 0.000 0.000 0.216 96 K C 2.242 178.749 176.600 -0.155 0.000 1.052 96 K CA 1.944 58.133 56.287 -0.165 0.000 0.937 96 K CB -0.580 31.850 32.500 -0.115 0.000 0.719 96 K HN 0.241 nan 8.250 nan 0.000 0.446 97 R N -0.133 120.276 120.500 -0.152 0.000 2.133 97 R HA -0.149 4.191 4.340 0.000 0.000 0.247 97 R C 2.323 178.540 176.300 -0.140 0.000 1.151 97 R CA 1.992 58.026 56.100 -0.110 0.000 0.971 97 R CB -0.381 29.884 30.300 -0.059 0.000 0.866 97 R HN 0.343 nan 8.270 nan 0.000 0.447 98 I N -0.057 120.371 120.570 -0.237 0.000 2.193 98 I HA -0.222 3.948 4.170 0.000 0.000 0.240 98 I C 2.043 178.063 176.117 -0.161 0.000 1.084 98 I CA 1.228 62.393 61.300 -0.226 0.000 1.365 98 I CB -0.339 37.457 38.000 -0.340 0.000 1.064 98 I HN 0.216 nan 8.210 nan 0.000 0.410 99 E N 1.107 121.211 120.200 -0.160 0.000 2.048 99 E HA -0.291 4.059 4.350 0.000 0.000 0.202 99 E C 1.768 178.314 176.600 -0.089 0.000 1.021 99 E CA 2.018 58.348 56.400 -0.117 0.000 0.825 99 E CB -0.187 29.451 29.700 -0.105 0.000 0.756 99 E HN 0.447 nan 8.360 nan 0.000 0.454 100 D N 0.082 120.433 120.400 -0.082 0.000 2.106 100 D HA -0.182 4.458 4.640 0.000 0.000 0.191 100 D C 1.926 178.193 176.300 -0.054 0.000 0.997 100 D CA 0.945 54.909 54.000 -0.060 0.000 0.834 100 D CB -0.323 40.445 40.800 -0.052 0.000 0.956 100 D HN 0.041 nan 8.370 nan 0.000 0.448 101 R N 0.010 120.474 120.500 -0.060 0.000 2.103 101 R HA -0.056 4.284 4.340 0.000 0.000 0.242 101 R C 0.704 176.973 176.300 -0.051 0.000 1.142 101 R CA 0.341 56.411 56.100 -0.050 0.000 0.960 101 R CB -0.621 29.646 30.300 -0.054 0.000 0.858 101 R HN 0.250 nan 8.270 nan 0.000 0.439 102 L N 1.598 122.781 121.223 -0.067 0.000 2.499 102 L HA -0.108 4.232 4.340 0.000 0.000 0.273 102 L C 1.833 178.672 176.870 -0.051 0.000 1.195 102 L CA -0.327 54.474 54.840 -0.065 0.000 0.882 102 L CB 0.407 42.415 42.059 -0.085 0.000 1.133 102 L HN 0.144 nan 8.230 nan 0.000 0.483 103 I N 4.717 125.262 120.570 -0.042 0.000 2.151 103 I HA -0.171 3.999 4.170 0.000 0.000 0.243 103 I C 0.516 176.612 176.117 -0.035 0.000 1.080 103 I CA 1.699 62.979 61.300 -0.033 0.000 1.339 103 I CB 0.083 38.067 38.000 -0.027 0.000 1.039 103 I HN 0.481 nan 8.210 nan 0.000 0.409 104 L N -0.434 120.764 121.223 -0.041 0.000 2.491 104 L HA 0.450 4.790 4.340 0.000 0.000 0.267 104 L C -1.339 175.500 176.870 -0.052 0.000 0.971 104 L CA -0.992 53.823 54.840 -0.041 0.000 0.857 104 L CB 1.261 43.299 42.059 -0.034 0.000 1.226 104 L HN -0.270 nan 8.230 nan 0.000 0.408 105 L N 6.079 127.270 121.223 -0.055 0.000 2.500 105 L HA 0.179 4.519 4.340 0.000 0.000 0.272 105 L C -0.795 176.040 176.870 -0.059 0.000 1.149 105 L CA -0.791 54.010 54.840 -0.065 0.000 0.897 105 L CB 0.481 42.502 42.059 -0.063 0.000 1.178 105 L HN 0.629 nan 8.230 nan 0.000 0.473 106 P HA -0.171 nan 4.420 nan 0.000 0.220 106 P C -0.245 177.024 177.300 -0.051 0.000 1.148 106 P CA 0.410 63.474 63.100 -0.059 0.000 0.803 106 P CB 0.345 32.001 31.700 -0.072 0.000 0.782 107 K N -0.023 120.343 120.400 -0.056 0.000 6.865 107 K HA -0.070 4.250 4.320 0.000 0.000 0.761 107 K C -2.181 174.397 176.600 -0.037 0.000 2.274 107 K CA 0.217 56.479 56.287 -0.041 0.000 1.700 107 K CB -1.040 31.442 32.500 -0.030 0.000 1.937 107 K HN 0.294 nan 8.250 nan 0.000 0.307 108 P HA 0.245 nan 4.420 nan 0.000 0.263 108 P C -0.652 176.624 177.300 -0.040 0.000 1.821 108 P CA -0.241 62.845 63.100 -0.023 0.000 1.186 108 P CB 0.335 32.038 31.700 0.005 0.000 1.623 109 L N -1.182 119.979 121.223 -0.103 0.000 2.728 109 L HA -0.128 4.212 4.340 0.000 0.000 0.527 109 L C -0.682 176.037 176.870 -0.253 0.000 1.002 109 L CA 0.508 55.212 54.840 -0.227 0.000 1.273 109 L CB -0.983 40.907 42.059 -0.282 0.000 1.435 109 L HN 0.176 nan 8.230 nan 0.000 0.711 110 T N 5.202 119.572 114.554 -0.306 0.000 2.771 110 T HA 0.654 5.004 4.350 0.000 0.000 0.281 110 T C -0.455 174.054 174.700 -0.318 0.000 0.982 110 T CA -0.235 61.744 62.100 -0.202 0.000 0.978 110 T CB 0.526 69.330 68.868 -0.107 0.000 0.930 110 T HN 0.219 nan 8.240 nan 0.000 0.447 111 F N 1.345 121.289 119.950 -0.009 0.000 2.443 111 F HA 0.461 4.988 4.527 0.000 0.000 0.335 111 F C 0.750 176.519 175.800 -0.053 0.000 1.104 111 F CA -1.002 56.999 58.000 0.002 0.000 1.013 111 F CB 0.960 39.993 39.000 0.055 0.000 1.136 111 F HN 0.452 nan 8.300 nan 0.000 0.470 112 C N 3.982 123.383 119.300 0.169 0.000 2.373 112 C HA 0.570 5.030 4.460 0.000 0.000 0.354 112 C C -0.173 174.831 174.990 0.022 0.000 1.249 112 C CA -0.692 58.384 59.018 0.096 0.000 1.784 112 C CB -1.802 26.116 27.740 0.297 0.000 2.408 112 C HN 0.834 nan 8.230 nan 0.000 0.542 113 C N 7.361 126.522 119.300 -0.232 0.000 2.255 113 C HA 0.619 5.079 4.460 0.000 0.000 0.326 113 C C -0.052 174.669 174.990 -0.448 0.000 1.258 113 C CA -0.418 58.298 59.018 -0.504 0.000 1.676 113 C CB -0.686 26.330 27.740 -1.207 0.000 2.314 113 C HN 0.891 nan 8.230 nan 0.000 0.509 114 E N 4.188 124.424 120.200 0.060 0.000 2.343 114 E HA 0.583 4.933 4.350 0.000 0.000 0.270 114 E C -3.040 173.770 176.600 0.351 0.000 0.895 114 E CA -2.032 54.527 56.400 0.265 0.000 0.767 114 E CB 2.048 31.871 29.700 0.204 0.000 1.248 114 E HN 0.292 nan 8.360 nan 0.000 0.440 115 P HA 0.062 nan 4.420 nan 0.000 0.275 115 P C -0.932 176.409 177.300 0.068 0.000 1.227 115 P CA -0.303 62.871 63.100 0.124 0.000 0.781 115 P CB 0.953 32.697 31.700 0.073 0.000 0.906 116 K N 3.954 124.359 120.400 0.007 0.000 2.262 116 K HA 0.303 4.623 4.320 0.000 0.000 0.282 116 K C -0.217 176.361 176.600 -0.037 0.000 1.066 116 K CA -0.539 55.736 56.287 -0.020 0.000 0.901 116 K CB 0.170 32.639 32.500 -0.051 0.000 1.089 116 K HN 0.475 nan 8.250 nan 0.000 0.476 117 L N 3.012 124.214 121.223 -0.036 0.000 2.350 117 L HA 0.197 4.537 4.340 0.000 0.000 0.275 117 L C 0.178 177.003 176.870 -0.075 0.000 1.099 117 L CA -0.603 54.167 54.840 -0.117 0.000 0.808 117 L CB 0.968 42.853 42.059 -0.288 0.000 1.149 117 L HN 0.586 nan 8.230 nan 0.000 0.442 118 D N 2.014 122.359 120.400 -0.093 0.000 2.352 118 D HA 0.502 5.142 4.640 0.000 0.000 0.245 118 D C 0.302 176.606 176.300 0.008 0.000 1.224 118 D CA 0.483 54.460 54.000 -0.038 0.000 0.879 118 D CB 1.280 42.052 40.800 -0.047 0.000 1.057 118 D HN 0.787 nan 8.370 nan 0.000 0.491 119 G N 1.494 110.317 108.800 0.039 0.000 2.485 119 G HA2 0.266 4.226 3.960 0.000 0.000 0.182 119 G HA3 0.266 4.226 3.960 0.000 0.000 0.182 119 G C -1.842 173.095 174.900 0.063 0.000 1.172 119 G CA -0.613 44.532 45.100 0.075 0.000 0.996 119 G HN 0.371 nan 8.290 nan 0.000 0.496 120 L N 1.066 122.330 121.223 0.069 0.000 2.346 120 L HA 0.892 5.232 4.340 0.000 0.000 0.276 120 L C 0.461 177.369 176.870 0.063 0.000 1.006 120 L CA -0.574 54.295 54.840 0.048 0.000 0.817 120 L CB 1.341 43.408 42.059 0.013 0.000 1.272 120 L HN 1.239 nan 8.230 nan 0.000 0.421 121 A N 4.886 127.748 122.820 0.070 0.000 2.366 121 A HA 0.664 4.984 4.320 0.000 0.000 0.272 121 A C -0.533 177.060 177.584 0.015 0.000 1.135 121 A CA 0.093 52.180 52.037 0.082 0.000 0.804 121 A CB 0.399 19.484 19.000 0.142 0.000 1.064 121 A HN 1.235 nan 8.150 nan 0.000 0.499 122 V N -0.051 119.842 119.914 -0.035 0.000 3.078 122 V HA 0.898 5.018 4.120 0.000 0.000 0.311 122 V C -0.260 175.783 176.094 -0.086 0.000 1.138 122 V CA -0.376 61.894 62.300 -0.051 0.000 1.007 122 V CB 1.764 33.558 31.823 -0.049 0.000 1.045 122 V HN 1.052 nan 8.190 nan 0.000 0.432 123 S N 2.658 118.321 115.700 -0.060 0.000 2.596 123 S HA 0.741 5.211 4.470 0.000 0.000 0.318 123 S C -0.776 173.803 174.600 -0.036 0.000 1.097 123 S CA -0.634 57.529 58.200 -0.061 0.000 1.080 123 S CB 0.295 63.447 63.200 -0.080 0.000 0.991 123 S HN 0.710 nan 8.310 nan 0.000 0.471 124 I N 4.901 125.446 120.570 -0.041 0.000 2.354 124 I HA 0.433 4.603 4.170 0.000 0.000 0.292 124 I C -0.602 175.466 176.117 -0.082 0.000 0.989 124 I CA -0.957 60.291 61.300 -0.086 0.000 1.188 124 I CB 1.654 39.604 38.000 -0.084 0.000 1.342 124 I HN 0.454 nan 8.210 nan 0.000 0.457 125 L N 7.843 128.965 121.223 -0.169 0.000 2.295 125 L HA 0.464 4.804 4.340 0.000 0.000 0.285 125 L C -1.492 175.212 176.870 -0.277 0.000 1.035 125 L CA -0.035 54.739 54.840 -0.109 0.000 0.806 125 L CB 0.743 42.771 42.059 -0.052 0.000 1.214 125 L HN 0.303 nan 8.230 nan 0.000 0.426 126 Y N 4.124 124.426 120.300 0.004 0.000 2.328 126 Y HA 0.559 5.109 4.550 0.000 0.000 0.336 126 Y C -0.359 175.549 175.900 0.014 0.000 0.960 126 Y CA -0.734 57.366 58.100 -0.000 0.000 1.134 126 Y CB 1.996 40.448 38.460 -0.013 0.000 1.166 126 Y HN 0.278 nan 8.280 nan 0.000 0.464 127 V N 4.005 123.991 119.914 0.119 0.000 2.311 127 V HA 0.206 4.326 4.120 0.000 0.000 0.275 127 V C -0.449 175.699 176.094 0.090 0.000 1.022 127 V CA -1.224 61.128 62.300 0.085 0.000 0.830 127 V CB 0.517 32.365 31.823 0.041 0.000 1.012 127 V HN 0.958 nan 8.190 nan 0.000 0.452 128 N N 4.264 123.018 118.700 0.091 0.000 2.738 128 N HA -0.197 4.543 4.740 0.000 0.000 0.249 128 N C 1.149 176.706 175.510 0.079 0.000 1.047 128 N CA 1.342 54.436 53.050 0.073 0.000 0.707 128 N CB -1.081 37.437 38.487 0.051 0.000 0.937 128 N HN 1.345 nan 8.380 nan 0.000 0.545 129 G N -1.465 107.400 108.800 0.108 0.000 2.267 129 G HA2 -0.369 3.591 3.960 0.000 0.000 0.257 129 G HA3 -0.369 3.591 3.960 0.000 0.000 0.257 129 G C -0.103 174.925 174.900 0.214 0.000 0.998 129 G CA 0.501 45.658 45.100 0.095 0.000 0.620 129 G HN 0.536 nan 8.290 nan 0.000 0.529 130 E N 0.205 120.521 120.200 0.195 0.000 2.197 130 E HA 0.482 4.832 4.350 0.000 0.000 0.281 130 E C 0.197 176.842 176.600 0.076 0.000 0.995 130 E CA -0.785 55.708 56.400 0.154 0.000 0.808 130 E CB 1.297 31.033 29.700 0.060 0.000 1.093 130 E HN 0.334 nan 8.360 nan 0.000 0.394 131 L N 4.329 125.520 121.223 -0.054 0.000 2.500 131 L HA 0.012 4.352 4.340 0.000 0.000 0.272 131 L C 1.190 177.918 176.870 -0.237 0.000 1.149 131 L CA 0.538 55.091 54.840 -0.479 0.000 0.897 131 L CB 0.424 42.251 42.059 -0.387 0.000 1.178 131 L HN 0.686 nan 8.230 nan 0.000 0.473 132 T N 1.171 115.585 114.554 -0.233 0.000 2.969 132 T HA 0.168 4.518 4.350 0.000 0.000 0.250 132 T C 0.388 175.025 174.700 -0.106 0.000 1.021 132 T CA -0.064 61.964 62.100 -0.119 0.000 1.003 132 T CB 0.273 69.100 68.868 -0.069 0.000 1.040 132 T HN 0.645 nan 8.240 nan 0.000 0.492 133 Q N -0.235 119.480 119.800 -0.140 0.000 2.594 133 Q HA 0.593 4.933 4.340 0.000 0.000 0.278 133 Q C -2.422 173.519 176.000 -0.098 0.000 0.961 133 Q CA -0.791 54.958 55.803 -0.090 0.000 0.844 133 Q CB 1.797 30.507 28.738 -0.047 0.000 1.475 133 Q HN 0.439 nan 8.270 nan 0.000 0.389 134 A N 0.999 123.785 122.820 -0.055 0.000 2.572 134 A HA 1.025 5.345 4.320 0.000 0.000 0.295 134 A C -1.755 175.831 177.584 0.003 0.000 1.072 134 A CA 0.155 52.168 52.037 -0.040 0.000 0.691 134 A CB 1.960 20.922 19.000 -0.062 0.000 1.291 134 A HN 1.010 nan 8.150 nan 0.000 0.404 135 A N 0.026 122.863 122.820 0.029 0.000 2.594 135 A HA 0.914 5.234 4.320 0.000 0.000 0.291 135 A C 0.032 177.652 177.584 0.061 0.000 1.105 135 A CA 0.138 52.209 52.037 0.057 0.000 0.694 135 A CB 0.710 19.779 19.000 0.116 0.000 1.291 135 A HN 2.153 nan 8.150 nan 0.000 0.410 136 T N -1.799 112.775 114.554 0.033 0.000 2.847 136 T HA 0.391 4.741 4.350 0.000 0.000 0.279 136 T C 1.086 175.861 174.700 0.126 0.000 0.984 136 T CA 0.147 62.258 62.100 0.018 0.000 0.988 136 T CB 0.936 69.766 68.868 -0.065 0.000 1.040 136 T HN 0.815 nan 8.240 nan 0.000 0.528 137 R N 0.650 121.202 120.500 0.085 0.000 2.092 137 R HA 0.170 4.510 4.340 0.000 0.000 0.231 137 R C 1.605 178.041 176.300 0.226 0.000 1.119 137 R CA 1.502 57.679 56.100 0.128 0.000 0.970 137 R CB -1.167 29.167 30.300 0.056 0.000 0.864 137 R HN 1.120 nan 8.270 nan 0.000 0.440 138 G N 0.621 109.487 108.800 0.111 0.000 2.550 138 G HA2 -0.401 3.559 3.960 0.000 0.000 0.277 138 G HA3 -0.401 3.559 3.960 0.000 0.000 0.277 138 G C -0.054 174.885 174.900 0.066 0.000 1.190 138 G CA 0.430 45.572 45.100 0.070 0.000 0.971 138 G HN 0.593 nan 8.290 nan 0.000 0.559 139 D N 1.140 121.574 120.400 0.057 0.000 2.328 139 D HA 0.395 5.035 4.640 0.000 0.000 0.226 139 D C 1.771 178.109 176.300 0.064 0.000 1.066 139 D CA 1.317 55.344 54.000 0.045 0.000 0.861 139 D CB -0.141 40.673 40.800 0.023 0.000 0.912 139 D HN 2.177 nan 8.370 nan 0.000 0.521 140 G N -0.571 108.295 108.800 0.111 0.000 2.254 140 G HA2 -0.320 3.640 3.960 0.000 0.000 0.225 140 G HA3 -0.320 3.640 3.960 0.000 0.000 0.225 140 G C 1.088 176.105 174.900 0.196 0.000 1.003 140 G CA 0.550 45.720 45.100 0.118 0.000 0.622 140 G HN 0.506 nan 8.290 nan 0.000 0.507 141 T N -0.215 114.436 114.554 0.161 0.000 2.969 141 T HA 0.437 4.787 4.350 0.000 0.000 0.250 141 T C 0.490 175.198 174.700 0.013 0.000 1.021 141 T CA 2.033 64.210 62.100 0.128 0.000 1.003 141 T CB 0.383 69.276 68.868 0.042 0.000 1.040 141 T HN 0.600 nan 8.240 nan 0.000 0.492 142 T N 0.931 115.451 114.554 -0.057 0.000 2.991 142 T HA 0.674 5.024 4.350 0.000 0.000 0.303 142 T C -0.104 174.474 174.700 -0.204 0.000 1.015 142 T CA -0.697 61.263 62.100 -0.234 0.000 1.007 142 T CB 1.603 70.399 68.868 -0.119 0.000 1.034 142 T HN 0.291 nan 8.240 nan 0.000 0.446 143 G N 1.441 110.016 108.800 -0.376 0.000 3.016 143 G HA2 0.760 4.720 3.960 0.000 0.000 0.270 143 G HA3 0.760 4.720 3.960 0.000 0.000 0.270 143 G C -1.278 173.568 174.900 -0.090 0.000 1.352 143 G CA -0.899 44.136 45.100 -0.108 0.000 1.060 143 G HN 0.635 nan 8.290 nan 0.000 0.538 144 E N 0.075 120.240 120.200 -0.058 0.000 2.195 144 E HA 0.255 4.605 4.350 0.000 0.000 0.271 144 E C -1.232 175.362 176.600 -0.010 0.000 0.923 144 E CA -0.725 55.646 56.400 -0.049 0.000 0.790 144 E CB 2.343 31.929 29.700 -0.191 0.000 1.155 144 E HN 0.338 nan 8.360 nan 0.000 0.402 145 D N 3.312 123.760 120.400 0.079 0.000 2.342 145 D HA 0.049 4.689 4.640 0.000 0.000 0.260 145 D C -0.035 176.365 176.300 0.167 0.000 1.278 145 D CA 0.009 54.066 54.000 0.096 0.000 0.910 145 D CB 0.364 41.219 40.800 0.093 0.000 1.079 145 D HN 0.543 nan 8.370 nan 0.000 0.496 146 I N 0.964 121.583 120.570 0.081 0.000 3.326 146 I HA 0.161 4.331 4.170 0.000 0.000 0.336 146 I C 0.918 177.062 176.117 0.046 0.000 1.543 146 I CA -0.665 60.691 61.300 0.093 0.000 1.013 146 I CB 0.416 38.408 38.000 -0.012 0.000 1.468 146 I HN -0.033 nan 8.210 nan 0.000 0.515 147 T N 1.513 116.088 114.554 0.035 0.000 2.622 147 T HA -0.188 4.162 4.350 0.000 0.000 0.266 147 T C 2.185 176.881 174.700 -0.007 0.000 1.047 147 T CA 2.269 64.365 62.100 -0.007 0.000 1.159 147 T CB -0.086 68.772 68.868 -0.016 0.000 0.863 147 T HN 0.629 nan 8.240 nan 0.000 0.422 148 A N 2.243 125.070 122.820 0.012 0.000 1.908 148 A HA -0.191 4.129 4.320 0.000 0.000 0.218 148 A C 2.169 179.759 177.584 0.009 0.000 1.181 148 A CA 2.042 54.082 52.037 0.006 0.000 0.627 148 A CB -0.908 18.099 19.000 0.010 0.000 0.818 148 A HN 0.540 nan 8.150 nan 0.000 0.445 149 N N 0.267 118.988 118.700 0.035 0.000 2.104 149 N HA -0.122 4.618 4.740 0.000 0.000 0.190 149 N C 1.440 176.947 175.510 -0.005 0.000 1.024 149 N CA 1.574 54.642 53.050 0.030 0.000 0.853 149 N CB -0.291 38.235 38.487 0.064 0.000 1.008 149 N HN 0.380 nan 8.380 nan 0.000 0.424 150 I N 1.033 121.594 120.570 -0.016 0.000 2.226 150 I HA -0.165 4.005 4.170 0.000 0.000 0.245 150 I C 2.005 178.097 176.117 -0.042 0.000 1.100 150 I CA 1.126 62.403 61.300 -0.038 0.000 1.374 150 I CB -0.764 37.205 38.000 -0.051 0.000 1.057 150 I HN 0.208 nan 8.210 nan 0.000 0.413 151 R N 0.312 120.789 120.500 -0.038 0.000 2.200 151 R HA -0.150 4.190 4.340 0.000 0.000 0.234 151 R C 2.095 178.376 176.300 -0.032 0.000 1.127 151 R CA 1.839 57.918 56.100 -0.036 0.000 0.989 151 R CB -0.446 29.834 30.300 -0.033 0.000 0.869 151 R HN 0.553 nan 8.270 nan 0.000 0.459 152 T N -1.531 113.004 114.554 -0.031 0.000 3.085 152 T HA 0.064 4.414 4.350 0.000 0.000 0.263 152 T C 1.018 175.691 174.700 -0.046 0.000 1.127 152 T CA 0.271 62.351 62.100 -0.033 0.000 1.103 152 T CB -0.143 68.708 68.868 -0.028 0.000 0.921 152 T HN 0.032 nan 8.240 nan 0.000 0.510 153 I N 2.570 123.108 120.570 -0.054 0.000 2.347 153 I HA 0.238 4.408 4.170 0.000 0.000 0.294 153 I C 1.634 177.710 176.117 -0.069 0.000 1.090 153 I CA -0.704 60.551 61.300 -0.075 0.000 1.314 153 I CB 0.699 38.644 38.000 -0.090 0.000 1.423 153 I HN 0.118 nan 8.210 nan 0.000 0.503 154 R N 4.063 124.521 120.500 -0.070 0.000 2.136 154 R HA -0.237 4.103 4.340 0.000 0.000 0.242 154 R C 1.859 178.123 176.300 -0.061 0.000 1.131 154 R CA 2.089 58.153 56.100 -0.060 0.000 0.937 154 R CB -0.546 29.718 30.300 -0.061 0.000 0.863 154 R HN 0.753 nan 8.270 nan 0.000 0.435 155 N N 1.227 119.879 118.700 -0.081 0.000 2.626 155 N HA -0.066 4.674 4.740 0.000 0.000 0.193 155 N C -0.402 175.070 175.510 -0.064 0.000 1.213 155 N CA 0.474 53.477 53.050 -0.078 0.000 0.914 155 N CB 0.114 38.540 38.487 -0.101 0.000 0.994 155 N HN -0.012 nan 8.380 nan 0.000 0.447 156 V N 3.394 123.278 119.914 -0.049 0.000 2.364 156 V HA 0.315 4.435 4.120 0.000 0.000 0.272 156 V C -1.954 174.149 176.094 0.016 0.000 1.036 156 V CA -1.591 60.701 62.300 -0.013 0.000 0.880 156 V CB 1.362 33.176 31.823 -0.015 0.000 0.991 156 V HN 0.180 nan 8.190 nan 0.000 0.460 157 P HA 0.248 nan 4.420 nan 0.000 0.275 157 P C 0.488 177.878 177.300 0.151 0.000 1.227 157 P CA -0.227 62.899 63.100 0.042 0.000 0.781 157 P CB 1.630 33.309 31.700 -0.035 0.000 0.906 158 L N 0.062 121.344 121.223 0.098 0.000 2.375 158 L HA 0.099 4.439 4.340 0.000 0.000 0.215 158 L C 1.122 178.097 176.870 0.174 0.000 1.108 158 L CA 0.916 55.823 54.840 0.112 0.000 0.830 158 L CB -0.170 41.912 42.059 0.038 0.000 0.959 158 L HN 0.436 nan 8.230 nan 0.000 0.457 159 Q N 0.711 120.581 119.800 0.116 0.000 2.274 159 Q HA 0.422 4.762 4.340 0.000 0.000 0.268 159 Q C -1.182 174.791 176.000 -0.045 0.000 1.015 159 Q CA -0.241 55.603 55.803 0.069 0.000 0.775 159 Q CB 1.702 30.456 28.738 0.026 0.000 1.256 159 Q HN 0.083 nan 8.270 nan 0.000 0.442 160 L N 4.147 125.287 121.223 -0.139 0.000 2.416 160 L HA 0.272 4.612 4.340 0.000 0.000 0.272 160 L C -0.283 176.490 176.870 -0.162 0.000 1.161 160 L CA -0.930 53.742 54.840 -0.280 0.000 0.845 160 L CB 0.061 41.887 42.059 -0.389 0.000 1.119 160 L HN 0.570 nan 8.230 nan 0.000 0.464 161 L N 1.805 122.929 121.223 -0.165 0.000 2.259 161 L HA 0.520 4.860 4.340 0.000 0.000 0.288 161 L C 0.532 177.344 176.870 -0.096 0.000 1.051 161 L CA -0.018 54.759 54.840 -0.105 0.000 0.824 161 L CB 0.257 42.265 42.059 -0.086 0.000 1.206 161 L HN 0.715 nan 8.230 nan 0.000 0.429 162 T N -2.891 111.630 114.554 -0.055 0.000 3.231 162 T HA 0.156 4.506 4.350 0.000 0.000 0.269 162 T C 0.550 175.255 174.700 0.008 0.000 0.849 162 T CA 0.503 62.592 62.100 -0.018 0.000 0.837 162 T CB -0.025 68.849 68.868 0.009 0.000 1.254 162 T HN 0.404 nan 8.240 nan 0.000 0.640 163 D N 1.441 121.843 120.400 0.003 0.000 2.328 163 D HA -0.123 4.517 4.640 0.000 0.000 0.167 163 D C -0.303 176.011 176.300 0.023 0.000 1.205 163 D CA 1.646 55.652 54.000 0.011 0.000 1.128 163 D CB -1.396 39.411 40.800 0.011 0.000 1.157 163 D HN 0.576 nan 8.370 nan 0.000 0.468 164 N N 0.953 119.676 118.700 0.037 0.000 2.723 164 N HA 0.196 4.936 4.740 0.000 0.000 0.290 164 N C -2.657 172.900 175.510 0.078 0.000 1.882 164 N CA -0.599 52.482 53.050 0.052 0.000 0.851 164 N CB 1.620 40.141 38.487 0.056 0.000 1.234 164 N HN 0.227 nan 8.380 nan 0.000 0.491 165 P HA 0.194 nan 4.420 nan 0.000 0.271 165 P C -2.466 174.895 177.300 0.102 0.000 1.216 165 P CA -0.644 62.503 63.100 0.079 0.000 0.771 165 P CB 0.473 32.202 31.700 0.047 0.000 0.864 166 P HA -0.055 nan 4.420 nan 0.000 0.269 166 P C 0.912 178.270 177.300 0.097 0.000 1.217 166 P CA -0.007 63.168 63.100 0.126 0.000 0.783 166 P CB 0.460 32.265 31.700 0.176 0.000 0.898 167 A N 3.330 126.194 122.820 0.072 0.000 1.884 167 A HA -0.177 4.143 4.320 0.000 0.000 0.219 167 A C 1.063 178.691 177.584 0.074 0.000 1.197 167 A CA 1.547 53.621 52.037 0.060 0.000 0.637 167 A CB -0.441 18.586 19.000 0.045 0.000 0.827 167 A HN 0.618 nan 8.150 nan 0.000 0.450 168 R N -2.176 118.374 120.500 0.085 0.000 2.604 168 R HA 0.623 4.963 4.340 0.000 0.000 0.281 168 R C -2.064 174.311 176.300 0.126 0.000 1.020 168 R CA -0.684 55.474 56.100 0.098 0.000 0.899 168 R CB 1.803 32.145 30.300 0.071 0.000 1.205 168 R HN 0.289 nan 8.270 nan 0.000 0.450 169 L N 1.104 122.425 121.223 0.163 0.000 2.455 169 L HA 0.439 4.779 4.340 0.000 0.000 0.264 169 L C -1.261 175.727 176.870 0.196 0.000 0.968 169 L CA -0.291 54.663 54.840 0.190 0.000 0.827 169 L CB 2.251 44.437 42.059 0.212 0.000 1.317 169 L HN 0.695 nan 8.230 nan 0.000 0.407 170 E N 3.489 123.783 120.200 0.157 0.000 2.145 170 E HA 0.595 4.945 4.350 0.000 0.000 0.262 170 E C -1.623 175.046 176.600 0.116 0.000 0.883 170 E CA -0.659 55.815 56.400 0.124 0.000 0.748 170 E CB 1.531 31.281 29.700 0.083 0.000 1.140 170 E HN 0.532 nan 8.360 nan 0.000 0.417 171 V N 4.918 124.906 119.914 0.122 0.000 2.481 171 V HA 0.500 4.620 4.120 0.000 0.000 0.286 171 V C 0.088 176.167 176.094 -0.025 0.000 1.042 171 V CA -0.563 61.774 62.300 0.061 0.000 0.928 171 V CB 1.403 33.279 31.823 0.087 0.000 0.986 171 V HN 0.658 nan 8.190 nan 0.000 0.462 172 R N 2.423 122.859 120.500 -0.107 0.000 2.621 172 R HA 0.837 5.177 4.340 0.000 0.000 0.292 172 R C 0.000 175.865 176.300 -0.725 0.000 0.969 172 R CA -0.494 55.441 56.100 -0.276 0.000 0.887 172 R CB 2.356 32.578 30.300 -0.129 0.000 1.180 172 R HN 0.979 nan 8.270 nan 0.000 0.450 173 G N 0.874 109.183 108.800 -0.819 0.000 2.489 173 G HA2 0.197 4.157 3.960 0.000 0.000 0.305 173 G HA3 0.197 4.157 3.960 0.000 0.000 0.305 173 G C -1.547 173.138 174.900 -0.359 0.000 1.311 173 G CA -0.638 43.869 45.100 -0.988 0.000 0.813 173 G HN 0.298 nan 8.290 nan 0.000 0.480 174 E N -0.075 120.099 120.200 -0.043 0.000 2.197 174 E HA 0.530 4.880 4.350 0.000 0.000 0.281 174 E C -0.480 176.224 176.600 0.173 0.000 0.995 174 E CA -0.432 56.053 56.400 0.141 0.000 0.808 174 E CB 2.210 32.045 29.700 0.225 0.000 1.093 174 E HN 0.251 nan 8.360 nan 0.000 0.394 175 V N 4.875 124.861 119.914 0.119 0.000 2.472 175 V HA 0.549 4.669 4.120 0.000 0.000 0.290 175 V C -0.217 175.968 176.094 0.151 0.000 1.037 175 V CA -0.499 61.826 62.300 0.042 0.000 0.908 175 V CB 0.337 32.141 31.823 -0.032 0.000 0.985 175 V HN 0.586 nan 8.190 nan 0.000 0.454 176 F N 2.442 122.352 119.950 -0.067 0.000 2.711 176 F HA 0.789 5.316 4.527 0.000 0.000 0.313 176 F C -0.914 174.848 175.800 -0.063 0.000 1.141 176 F CA -1.497 56.464 58.000 -0.065 0.000 0.941 176 F CB 2.181 41.145 39.000 -0.060 0.000 1.349 176 F HN 0.445 nan 8.300 nan 0.000 0.464 177 M N 4.635 124.320 119.600 0.141 0.000 2.125 177 M HA 0.526 5.006 4.480 0.000 0.000 0.321 177 M C -2.758 173.672 176.300 0.216 0.000 0.983 177 M CA -2.011 53.330 55.300 0.068 0.000 0.934 177 M CB 1.922 34.571 32.600 0.082 0.000 1.542 177 M HN 0.454 nan 8.290 nan 0.000 0.424 178 P HA 0.053 nan 4.420 nan 0.000 0.272 178 P C -0.145 177.275 177.300 0.199 0.000 1.240 178 P CA 0.057 63.276 63.100 0.197 0.000 0.791 178 P CB 0.502 32.301 31.700 0.164 0.000 0.978 179 H N 1.096 120.295 119.070 0.214 0.000 2.319 179 H HA -0.163 4.393 4.556 0.000 0.000 0.297 179 H C 2.087 177.546 175.328 0.220 0.000 1.097 179 H CA 2.253 58.423 56.048 0.204 0.000 1.285 179 H CB -1.379 28.465 29.762 0.136 0.000 1.368 179 H HN 0.504 nan 8.280 nan 0.000 0.495 180 A N 0.836 123.824 122.820 0.279 0.000 1.865 180 A HA -0.146 4.174 4.320 0.000 0.000 0.217 180 A C 2.900 180.586 177.584 0.170 0.000 1.191 180 A CA 2.015 54.166 52.037 0.191 0.000 0.623 180 A CB -1.282 17.798 19.000 0.133 0.000 0.826 180 A HN 0.498 nan 8.150 nan 0.000 0.444 181 G N -1.342 107.555 108.800 0.162 0.000 2.433 181 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 181 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 181 G C 1.470 176.475 174.900 0.176 0.000 1.186 181 G CA 1.167 46.344 45.100 0.129 0.000 0.779 181 G HN 0.474 nan 8.290 nan 0.000 0.543 182 F N 1.813 121.819 119.950 0.095 0.000 2.065 182 F HA -0.135 4.392 4.527 0.000 0.000 0.298 182 F C 2.693 178.569 175.800 0.127 0.000 1.112 182 F CA 2.352 60.418 58.000 0.110 0.000 1.212 182 F CB -0.373 38.714 39.000 0.144 0.000 0.975 182 F HN 0.291 nan 8.300 nan 0.000 0.476 183 E N -0.295 119.996 120.200 0.152 0.000 2.085 183 E HA -0.258 4.092 4.350 0.000 0.000 0.194 183 E C 2.408 179.004 176.600 -0.007 0.000 0.994 183 E CA 1.382 57.799 56.400 0.029 0.000 0.801 183 E CB -0.308 29.472 29.700 0.133 0.000 0.743 183 E HN 0.367 nan 8.360 nan 0.000 0.453 184 R N 0.521 121.049 120.500 0.047 0.000 2.073 184 R HA -0.159 4.181 4.340 0.000 0.000 0.234 184 R C 2.431 178.768 176.300 0.062 0.000 1.134 184 R CA 1.000 57.134 56.100 0.058 0.000 0.952 184 R CB -0.271 30.067 30.300 0.065 0.000 0.850 184 R HN 0.138 nan 8.270 nan 0.000 0.433 185 L N 1.336 122.577 121.223 0.030 0.000 2.012 185 L HA -0.192 4.148 4.340 0.000 0.000 0.210 185 L C 1.443 178.355 176.870 0.069 0.000 1.073 185 L CA 2.034 56.904 54.840 0.051 0.000 0.748 185 L CB -0.666 41.423 42.059 0.050 0.000 0.891 185 L HN 0.237 nan 8.230 nan 0.000 0.431 186 N N -1.049 117.604 118.700 -0.079 0.000 2.244 186 N HA -0.228 4.512 4.740 0.000 0.000 0.183 186 N C 1.813 177.319 175.510 -0.007 0.000 1.016 186 N CA 1.021 54.014 53.050 -0.096 0.000 0.866 186 N CB -0.103 38.196 38.487 -0.314 0.000 0.980 186 N HN 0.349 nan 8.380 nan 0.000 0.430 187 K N 0.411 120.820 120.400 0.016 0.000 2.032 187 K HA -0.245 4.075 4.320 0.000 0.000 0.209 187 K C 2.013 178.665 176.600 0.086 0.000 1.048 187 K CA 1.280 57.589 56.287 0.038 0.000 0.927 187 K CB -0.268 32.263 32.500 0.052 0.000 0.712 187 K HN 0.198 nan 8.250 nan 0.000 0.441 188 Y N 1.044 121.381 120.300 0.061 0.000 2.128 188 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 188 Y C 2.063 178.091 175.900 0.213 0.000 1.154 188 Y CA 1.815 60.017 58.100 0.171 0.000 1.149 188 Y CB -0.668 37.841 38.460 0.082 0.000 0.976 188 Y HN 0.215 nan 8.280 nan 0.000 0.505 189 A N 0.451 123.441 122.820 0.284 0.000 1.859 189 A HA -0.275 4.045 4.320 0.000 0.000 0.217 189 A C 2.250 179.852 177.584 0.030 0.000 1.198 189 A CA 2.132 54.267 52.037 0.163 0.000 0.629 189 A CB -1.519 17.532 19.000 0.086 0.000 0.830 189 A HN 0.599 nan 8.150 nan 0.000 0.446 190 L N 0.236 121.455 121.223 -0.008 0.000 1.990 190 L HA -0.203 4.138 4.340 0.000 0.000 0.213 190 L C 2.102 178.909 176.870 -0.104 0.000 1.072 190 L CA 2.649 57.460 54.840 -0.048 0.000 0.755 190 L CB -0.702 41.330 42.059 -0.044 0.000 0.889 190 L HN 0.560 nan 8.230 nan 0.000 0.432 191 E N -1.510 118.592 120.200 -0.163 0.000 2.515 191 E HA -0.126 4.224 4.350 0.000 0.000 0.201 191 E C 0.426 176.670 176.600 -0.594 0.000 1.071 191 E CA 0.511 56.714 56.400 -0.327 0.000 0.880 191 E CB -0.155 29.339 29.700 -0.343 0.000 0.828 191 E HN 0.668 nan 8.360 nan 0.000 0.540 192 H N 0.249 119.159 119.070 -0.267 0.000 2.575 192 H HA 0.136 4.692 4.556 0.000 0.000 0.256 192 H C -0.329 174.923 175.328 -0.128 0.000 1.162 192 H CA -0.281 55.614 56.048 -0.255 0.000 0.969 192 H CB -0.106 29.385 29.762 -0.451 0.000 1.796 192 H HN 0.206 nan 8.280 nan 0.000 0.607 193 N N 2.261 120.933 118.700 -0.047 0.000 2.671 193 N HA -0.187 4.553 4.740 0.000 0.000 0.261 193 N C -1.276 174.233 175.510 -0.003 0.000 1.053 193 N CA 0.417 53.451 53.050 -0.026 0.000 0.732 193 N CB -0.262 38.211 38.487 -0.023 0.000 0.887 193 N HN 0.570 nan 8.380 nan 0.000 0.546 194 E N 0.857 121.055 120.200 -0.004 0.000 2.321 194 E HA 0.228 4.578 4.350 0.000 0.000 0.278 194 E C -1.006 175.568 176.600 -0.044 0.000 0.902 194 E CA -0.918 55.476 56.400 -0.011 0.000 0.758 194 E CB 1.434 31.149 29.700 0.024 0.000 1.213 194 E HN 0.166 nan 8.360 nan 0.000 0.426 195 K N 1.840 122.198 120.400 -0.071 0.000 2.511 195 K HA 0.018 4.338 4.320 0.000 0.000 0.280 195 K C 0.370 176.880 176.600 -0.152 0.000 1.008 195 K CA 0.486 56.716 56.287 -0.096 0.000 1.050 195 K CB 0.082 32.517 32.500 -0.108 0.000 0.889 195 K HN 0.538 nan 8.250 nan 0.000 0.484 196 T N -0.038 114.453 114.554 -0.105 0.000 2.882 196 T HA 0.277 4.627 4.350 0.000 0.000 0.287 196 T C 0.126 174.770 174.700 -0.093 0.000 1.014 196 T CA -0.713 61.329 62.100 -0.098 0.000 1.049 196 T CB 0.371 69.216 68.868 -0.039 0.000 1.001 196 T HN 0.230 nan 8.240 nan 0.000 0.525 197 F N 0.669 120.640 119.950 0.034 0.000 2.443 197 F HA 0.462 4.989 4.527 -0.000 0.000 0.353 197 F C 1.753 177.721 175.800 0.281 0.000 1.101 197 F CA -0.531 57.572 58.000 0.172 0.000 1.226 197 F CB 0.694 39.873 39.000 0.299 0.000 1.140 197 F HN 0.843 nan 8.300 nan 0.000 0.557 198 A N 3.208 126.291 122.820 0.438 0.000 1.972 198 A HA -0.083 4.237 4.320 0.000 0.000 0.219 198 A C 0.195 178.004 177.584 0.376 0.000 1.169 198 A CA 1.720 53.953 52.037 0.325 0.000 0.635 198 A CB -0.807 18.315 19.000 0.204 0.000 0.810 198 A HN 0.889 nan 8.150 nan 0.000 0.446 199 N N -5.003 113.921 118.700 0.374 0.000 3.046 199 N HA 0.378 5.118 4.740 0.000 0.000 0.243 199 N C -2.996 172.245 175.510 -0.447 0.000 1.452 199 N CA -1.490 51.505 53.050 -0.092 0.000 0.882 199 N CB 0.494 38.941 38.487 -0.066 0.000 1.425 199 N HN -0.296 nan 8.380 nan 0.000 0.517 200 P HA -0.137 nan 4.420 nan 0.000 0.218 200 P C 1.160 178.337 177.300 -0.205 0.000 1.148 200 P CA 1.119 63.824 63.100 -0.660 0.000 0.822 200 P CB 0.264 31.680 31.700 -0.474 0.000 0.784 201 R N -0.037 120.377 120.500 -0.144 0.000 2.096 201 R HA -0.158 4.182 4.340 0.000 0.000 0.229 201 R C 1.890 178.162 176.300 -0.046 0.000 1.134 201 R CA 1.972 58.041 56.100 -0.051 0.000 0.917 201 R CB -0.926 29.360 30.300 -0.024 0.000 0.832 201 R HN 0.148 nan 8.270 nan 0.000 0.430 202 N N 0.547 119.246 118.700 -0.002 0.000 2.137 202 N HA -0.186 4.554 4.740 0.000 0.000 0.190 202 N C 1.614 177.008 175.510 -0.193 0.000 1.017 202 N CA 1.549 54.631 53.050 0.053 0.000 0.859 202 N CB -0.467 38.164 38.487 0.240 0.000 1.002 202 N HN 0.336 nan 8.380 nan 0.000 0.428 203 A N 0.926 123.475 122.820 -0.451 0.000 1.933 203 A HA 0.061 4.381 4.320 0.000 0.000 0.218 203 A C 2.402 179.589 177.584 -0.662 0.000 1.175 203 A CA 1.821 53.063 52.037 -1.324 0.000 0.628 203 A CB -0.732 17.994 19.000 -0.456 0.000 0.814 203 A HN 0.332 nan 8.150 nan 0.000 0.444 204 A N 0.053 122.710 122.820 -0.271 0.000 1.845 204 A HA 0.154 4.474 4.320 0.000 0.000 0.215 204 A C 2.564 180.079 177.584 -0.115 0.000 1.195 204 A CA 2.258 54.214 52.037 -0.135 0.000 0.616 204 A CB -1.272 17.708 19.000 -0.034 0.000 0.832 204 A HN 1.124 nan 8.150 nan 0.000 0.443 205 A N -0.564 122.206 122.820 -0.084 0.000 1.892 205 A HA -0.007 4.313 4.320 0.000 0.000 0.218 205 A C 2.445 180.018 177.584 -0.019 0.000 1.188 205 A CA 2.373 54.389 52.037 -0.036 0.000 0.631 205 A CB -1.521 17.479 19.000 0.001 0.000 0.822 205 A HN 0.817 nan 8.150 nan 0.000 0.447 206 G N -1.170 107.624 108.800 -0.009 0.000 2.404 206 G HA2 -0.098 3.862 3.960 0.000 0.000 0.215 206 G HA3 -0.098 3.862 3.960 0.000 0.000 0.215 206 G C 1.807 176.755 174.900 0.080 0.000 1.174 206 G CA 1.229 46.401 45.100 0.120 0.000 0.780 206 G HN 0.498 nan 8.290 nan 0.000 0.537 207 S N 0.184 115.867 115.700 -0.028 0.000 2.383 207 S HA -0.061 4.409 4.470 0.000 0.000 0.229 207 S C 2.057 176.662 174.600 0.008 0.000 1.030 207 S CA 0.852 59.050 58.200 -0.003 0.000 1.002 207 S CB -0.192 62.967 63.200 -0.068 0.000 0.829 207 S HN 0.254 nan 8.310 nan 0.000 0.467 208 L N 1.362 122.576 121.223 -0.015 0.000 2.102 208 L HA 0.150 4.490 4.340 0.000 0.000 0.202 208 L C 0.655 177.526 176.870 0.003 0.000 1.076 208 L CA 1.241 56.072 54.840 -0.015 0.000 0.761 208 L CB -0.440 41.592 42.059 -0.044 0.000 0.921 208 L HN 0.182 nan 8.230 nan 0.000 0.444 209 R N 1.770 122.257 120.500 -0.021 0.000 4.154 209 R HA 0.102 4.442 4.340 0.000 0.000 0.186 209 R C -0.559 175.865 176.300 0.208 0.000 1.750 209 R CA -0.093 55.958 56.100 -0.081 0.000 1.431 209 R CB -0.073 30.124 30.300 -0.171 0.000 1.383 209 R HN 0.347 nan 8.270 nan 0.000 0.788 210 Q N 1.702 121.697 119.800 0.325 0.000 2.316 210 Q HA 0.170 4.510 4.340 0.000 0.000 0.264 210 Q C 1.062 177.255 176.000 0.322 0.000 0.987 210 Q CA -0.591 55.401 55.803 0.315 0.000 0.852 210 Q CB 2.079 30.908 28.738 0.152 0.000 1.287 210 Q HN 0.265 nan 8.270 nan 0.000 0.448 211 L N 0.607 121.885 121.223 0.092 0.000 2.131 211 L HA -0.091 4.249 4.340 0.000 0.000 0.210 211 L C 0.843 177.641 176.870 -0.120 0.000 1.092 211 L CA 1.507 56.188 54.840 -0.265 0.000 0.759 211 L CB -0.395 41.502 42.059 -0.270 0.000 0.903 211 L HN 0.611 nan 8.230 nan 0.000 0.435 212 D N 1.073 121.457 120.400 -0.026 0.000 2.443 212 D HA 0.129 4.769 4.640 0.000 0.000 0.221 212 D C -1.569 174.738 176.300 0.012 0.000 1.097 212 D CA -2.261 51.728 54.000 -0.018 0.000 0.865 212 D CB 1.724 42.515 40.800 -0.014 0.000 1.034 212 D HN -0.006 nan 8.370 nan 0.000 0.511 213 P HA -0.139 nan 4.420 nan 0.000 0.226 213 P C 0.715 178.017 177.300 0.004 0.000 1.146 213 P CA 0.579 63.691 63.100 0.020 0.000 0.773 213 P CB 0.556 32.263 31.700 0.012 0.000 0.772 214 N N 0.004 118.701 118.700 -0.004 0.000 2.216 214 N HA -0.023 4.717 4.740 0.000 0.000 0.183 214 N C 2.014 177.515 175.510 -0.015 0.000 1.017 214 N CA 0.792 53.834 53.050 -0.013 0.000 0.861 214 N CB -0.405 38.072 38.487 -0.017 0.000 0.986 214 N HN 0.267 nan 8.380 nan 0.000 0.428 215 I N 1.177 121.744 120.570 -0.005 0.000 2.142 215 I HA -0.234 3.936 4.170 0.000 0.000 0.240 215 I C 2.001 178.117 176.117 -0.001 0.000 1.078 215 I CA 1.139 62.437 61.300 -0.003 0.000 1.343 215 I CB -0.687 37.325 38.000 0.020 0.000 1.046 215 I HN 0.071 nan 8.210 nan 0.000 0.405 216 T N -0.025 114.537 114.554 0.013 0.000 2.778 216 T HA -0.239 4.111 4.350 0.000 0.000 0.269 216 T C 2.070 176.760 174.700 -0.016 0.000 1.050 216 T CA 1.847 63.950 62.100 0.006 0.000 1.137 216 T CB -0.357 68.523 68.868 0.020 0.000 0.860 216 T HN 0.425 nan 8.240 nan 0.000 0.468 217 S N 1.033 116.723 115.700 -0.018 0.000 2.370 217 S HA -0.140 4.330 4.470 0.000 0.000 0.226 217 S C 1.776 176.354 174.600 -0.037 0.000 1.033 217 S CA 1.219 59.403 58.200 -0.028 0.000 1.011 217 S CB -0.205 62.980 63.200 -0.026 0.000 0.852 217 S HN 0.536 nan 8.310 nan 0.000 0.457 218 K N 0.094 120.469 120.400 -0.041 0.000 2.444 218 K HA 0.174 4.494 4.320 0.000 0.000 0.193 218 K C 0.035 176.602 176.600 -0.055 0.000 1.024 218 K CA 0.005 56.258 56.287 -0.056 0.000 1.077 218 K CB 0.265 32.719 32.500 -0.077 0.000 0.833 218 K HN 0.150 nan 8.250 nan 0.000 0.517 219 R N 1.735 122.211 120.500 -0.041 0.000 2.368 219 R HA 0.185 4.525 4.340 0.000 0.000 0.302 219 R C -2.510 173.762 176.300 -0.047 0.000 1.002 219 R CA -2.548 53.531 56.100 -0.035 0.000 0.929 219 R CB 0.362 30.648 30.300 -0.024 0.000 1.073 219 R HN -0.047 nan 8.270 nan 0.000 0.464 220 P HA 0.182 nan 4.420 nan 0.000 0.260 220 P C -0.585 176.650 177.300 -0.109 0.000 1.651 220 P CA 0.057 63.121 63.100 -0.060 0.000 1.139 220 P CB 0.245 31.930 31.700 -0.025 0.000 1.756 221 L N 3.133 124.268 121.223 -0.148 0.000 2.334 221 L HA 0.680 5.020 4.340 0.000 0.000 0.270 221 L C 0.184 176.847 176.870 -0.344 0.000 1.018 221 L CA -1.186 53.517 54.840 -0.230 0.000 0.811 221 L CB 2.025 43.986 42.059 -0.164 0.000 1.271 221 L HN 0.031 nan 8.230 nan 0.000 0.443 222 V N 2.217 121.778 119.914 -0.588 0.000 2.888 222 V HA 0.387 4.507 4.120 0.000 0.000 0.309 222 V C -0.941 174.785 176.094 -0.613 0.000 1.114 222 V CA -0.569 61.319 62.300 -0.687 0.000 0.940 222 V CB 2.551 33.758 31.823 -1.025 0.000 1.021 222 V HN 0.479 nan 8.190 nan 0.000 0.426 223 L N 3.870 124.917 121.223 -0.294 0.000 2.296 223 L HA 0.612 4.952 4.340 0.000 0.000 0.286 223 L C -0.324 176.542 176.870 -0.006 0.000 1.023 223 L CA 0.380 55.152 54.840 -0.113 0.000 0.812 223 L CB 1.230 43.235 42.059 -0.091 0.000 1.223 223 L HN 0.718 nan 8.230 nan 0.000 0.421 224 N N 4.473 123.237 118.700 0.106 0.000 2.531 224 N HA 0.590 5.330 4.740 0.000 0.000 0.268 224 N C -0.900 174.622 175.510 0.021 0.000 1.023 224 N CA -0.642 52.470 53.050 0.104 0.000 0.896 224 N CB 1.662 40.263 38.487 0.190 0.000 1.233 224 N HN 0.829 nan 8.380 nan 0.000 0.512 225 A N 2.027 124.827 122.820 -0.033 0.000 2.407 225 A HA 0.204 4.524 4.320 0.000 0.000 0.248 225 A C -0.035 177.564 177.584 0.025 0.000 1.082 225 A CA 0.142 52.115 52.037 -0.105 0.000 0.785 225 A CB -0.193 18.755 19.000 -0.087 0.000 1.020 225 A HN 0.929 nan 8.150 nan 0.000 0.489 226 Y N -0.277 120.071 120.300 0.080 0.000 2.729 226 Y HA 0.573 5.124 4.550 0.000 0.000 0.266 226 Y C 0.411 176.437 175.900 0.209 0.000 1.064 226 Y CA -0.273 57.908 58.100 0.136 0.000 1.251 226 Y CB -0.042 38.495 38.460 0.128 0.000 1.379 226 Y HN 0.977 nan 8.280 nan 0.000 0.569 227 G N 0.955 109.964 108.800 0.348 0.000 2.488 227 G HA2 0.573 4.533 3.960 0.000 0.000 0.301 227 G HA3 0.573 4.533 3.960 0.000 0.000 0.301 227 G C -2.188 172.826 174.900 0.190 0.000 1.339 227 G CA -0.945 44.377 45.100 0.370 0.000 0.803 227 G HN 0.106 nan 8.290 nan 0.000 0.482 228 I N 0.058 120.751 120.570 0.205 0.000 2.730 228 I HA 0.635 4.805 4.170 0.000 0.000 0.298 228 I C 0.924 177.125 176.117 0.139 0.000 1.089 228 I CA -0.636 60.759 61.300 0.159 0.000 1.041 228 I CB 2.384 40.494 38.000 0.183 0.000 1.235 228 I HN 0.790 nan 8.210 nan 0.000 0.423 229 G N 4.602 113.467 108.800 0.109 0.000 3.345 229 G HA2 0.494 4.454 3.960 0.000 0.000 0.202 229 G HA3 0.494 4.454 3.960 0.000 0.000 0.202 229 G C 0.190 175.141 174.900 0.086 0.000 1.740 229 G CA -0.581 44.571 45.100 0.086 0.000 0.806 229 G HN 0.430 nan 8.290 nan 0.000 0.718 230 I N 1.728 122.343 120.570 0.076 0.000 2.872 230 I HA 0.318 4.488 4.170 0.000 0.000 0.291 230 I C 0.396 176.568 176.117 0.091 0.000 1.216 230 I CA 0.563 61.907 61.300 0.072 0.000 1.424 230 I CB 0.882 38.922 38.000 0.067 0.000 1.351 230 I HN 0.431 nan 8.210 nan 0.000 0.592 231 A N 5.335 128.201 122.820 0.077 0.000 2.500 231 A HA 0.446 4.766 4.320 0.000 0.000 0.288 231 A C -0.259 177.356 177.584 0.052 0.000 1.045 231 A CA -0.664 51.424 52.037 0.085 0.000 0.830 231 A CB 0.966 20.014 19.000 0.081 0.000 1.337 231 A HN 0.807 nan 8.150 nan 0.000 0.400 232 E N 2.009 122.242 120.200 0.055 0.000 2.941 232 E HA 0.138 4.488 4.350 0.000 0.000 0.180 232 E C 1.457 178.070 176.600 0.022 0.000 1.130 232 E CA 0.281 56.702 56.400 0.034 0.000 1.243 232 E CB 0.096 29.819 29.700 0.038 0.000 1.582 232 E HN 0.757 nan 8.360 nan 0.000 0.499 233 G N 2.848 111.670 108.800 0.037 0.000 3.286 233 G HA2 0.178 4.138 3.960 0.000 0.000 0.213 233 G HA3 0.178 4.138 3.960 0.000 0.000 0.213 233 G C 0.289 175.193 174.900 0.007 0.000 1.274 233 G CA 0.504 45.620 45.100 0.027 0.000 1.218 233 G HN 0.067 nan 8.290 nan 0.000 0.504 234 V N -4.549 115.346 119.914 -0.031 0.000 3.188 234 V HA 0.938 5.058 4.120 0.000 0.000 0.305 234 V C -0.059 175.945 176.094 -0.151 0.000 1.232 234 V CA -0.741 61.489 62.300 -0.117 0.000 1.043 234 V CB 1.807 33.496 31.823 -0.223 0.000 1.068 234 V HN 0.218 nan 8.190 nan 0.000 0.439 235 G N 1.913 110.581 108.800 -0.221 0.000 3.378 235 G HA2 0.588 4.548 3.960 0.000 0.000 0.332 235 G HA3 0.588 4.548 3.960 0.000 0.000 0.332 235 G C -0.524 174.200 174.900 -0.293 0.000 1.490 235 G CA -0.614 44.371 45.100 -0.190 0.000 1.068 235 G HN 0.822 nan 8.290 nan 0.000 0.492 236 L N 2.929 123.968 121.223 -0.306 0.000 2.485 236 L HA 0.214 4.554 4.340 0.000 0.000 0.275 236 L C -1.240 175.493 176.870 -0.229 0.000 1.207 236 L CA -1.451 53.168 54.840 -0.368 0.000 0.855 236 L CB 0.104 42.026 42.059 -0.228 0.000 1.114 236 L HN 0.283 nan 8.230 nan 0.000 0.485 237 P HA -0.031 nan 4.420 nan 0.000 0.270 237 P C 0.603 177.869 177.300 -0.057 0.000 1.221 237 P CA -0.155 62.873 63.100 -0.119 0.000 0.788 237 P CB 0.295 31.940 31.700 -0.092 0.000 0.904 238 T N -3.781 110.754 114.554 -0.031 0.000 3.085 238 T HA 0.025 4.375 4.350 0.000 0.000 0.263 238 T C 0.817 175.532 174.700 0.024 0.000 1.127 238 T CA 0.506 62.603 62.100 -0.006 0.000 1.103 238 T CB -0.817 68.045 68.868 -0.009 0.000 0.921 238 T HN 0.648 nan 8.240 nan 0.000 0.510 239 T N -1.309 113.268 114.554 0.039 0.000 2.841 239 T HA 0.445 4.795 4.350 0.000 0.000 0.283 239 T C 0.568 175.340 174.700 0.120 0.000 1.000 239 T CA -0.740 61.413 62.100 0.087 0.000 0.977 239 T CB 1.913 70.841 68.868 0.099 0.000 0.979 239 T HN 0.156 nan 8.240 nan 0.000 0.446 240 H N 1.956 121.076 119.070 0.083 0.000 2.321 240 H HA -0.208 4.348 4.556 0.000 0.000 0.295 240 H C 1.581 176.985 175.328 0.127 0.000 1.102 240 H CA 2.583 58.694 56.048 0.105 0.000 1.266 240 H CB -0.450 29.380 29.762 0.113 0.000 1.363 240 H HN 0.830 nan 8.280 nan 0.000 0.492 241 Y N 0.131 120.435 120.300 0.007 0.000 2.207 241 Y HA -0.248 4.302 4.550 0.000 0.000 0.287 241 Y C 2.625 178.502 175.900 -0.039 0.000 1.156 241 Y CA 1.579 59.656 58.100 -0.038 0.000 1.182 241 Y CB -0.539 37.934 38.460 0.022 0.000 0.979 241 Y HN 0.381 nan 8.280 nan 0.000 0.521 242 A N 0.550 123.333 122.820 -0.061 0.000 1.933 242 A HA -0.189 4.131 4.320 0.000 0.000 0.218 242 A C 2.228 179.759 177.584 -0.088 0.000 1.175 242 A CA 1.700 53.682 52.037 -0.091 0.000 0.628 242 A CB -0.543 18.454 19.000 -0.005 0.000 0.814 242 A HN 0.533 nan 8.150 nan 0.000 0.444 243 R N -0.512 119.943 120.500 -0.075 0.000 2.075 243 R HA -0.010 4.330 4.340 0.000 0.000 0.232 243 R C 2.017 178.309 176.300 -0.014 0.000 1.126 243 R CA 1.358 57.464 56.100 0.011 0.000 0.963 243 R CB -0.530 29.767 30.300 -0.005 0.000 0.858 243 R HN 0.495 nan 8.270 nan 0.000 0.435 244 L N 0.722 121.807 121.223 -0.229 0.000 2.046 244 L HA -0.192 4.148 4.340 0.000 0.000 0.208 244 L C 2.542 179.284 176.870 -0.213 0.000 1.077 244 L CA 1.060 55.763 54.840 -0.228 0.000 0.747 244 L CB -0.452 41.439 42.059 -0.279 0.000 0.896 244 L HN 0.175 nan 8.230 nan 0.000 0.432 245 Q N -0.935 118.685 119.800 -0.301 0.000 2.170 245 Q HA -0.246 4.094 4.340 0.000 0.000 0.203 245 Q C 1.878 177.830 176.000 -0.079 0.000 0.976 245 Q CA 1.597 57.261 55.803 -0.232 0.000 0.858 245 Q CB -0.469 28.096 28.738 -0.289 0.000 0.907 245 Q HN 0.619 nan 8.270 nan 0.000 0.433 246 W N 1.157 122.351 121.300 -0.177 0.000 2.381 246 W HA -0.083 4.577 4.660 -0.000 0.000 0.301 246 W C 1.677 178.122 176.519 -0.123 0.000 1.205 246 W CA 0.945 58.214 57.345 -0.127 0.000 1.285 246 W CB -0.462 28.934 29.460 -0.108 0.000 1.133 246 W HN 0.052 nan 8.180 nan 0.000 0.521 247 L N 0.839 121.873 121.223 -0.315 0.000 2.131 247 L HA -0.231 4.109 4.340 0.000 0.000 0.210 247 L C 2.530 179.163 176.870 -0.395 0.000 1.092 247 L CA 1.489 56.033 54.840 -0.494 0.000 0.759 247 L CB -0.732 41.178 42.059 -0.249 0.000 0.903 247 L HN -0.018 nan 8.230 nan 0.000 0.435 248 K N -0.084 120.158 120.400 -0.264 0.000 1.984 248 K HA -0.150 4.170 4.320 0.000 0.000 0.209 248 K C 2.367 178.835 176.600 -0.219 0.000 1.046 248 K CA 1.742 57.910 56.287 -0.199 0.000 0.934 248 K CB -0.329 32.089 32.500 -0.137 0.000 0.717 248 K HN 0.348 nan 8.250 nan 0.000 0.438 249 S N 2.126 117.695 115.700 -0.218 0.000 2.387 249 S HA -0.166 4.304 4.470 0.000 0.000 0.230 249 S C 1.985 176.435 174.600 -0.249 0.000 1.035 249 S CA 1.496 59.585 58.200 -0.186 0.000 1.014 249 S CB -0.886 62.242 63.200 -0.120 0.000 0.836 249 S HN 0.502 nan 8.310 nan 0.000 0.466 250 I N -2.098 118.218 120.570 -0.424 0.000 3.646 250 I HA 0.485 4.655 4.170 0.000 0.000 0.301 250 I C 1.404 177.306 176.117 -0.358 0.000 1.276 250 I CA 0.373 61.410 61.300 -0.438 0.000 1.254 250 I CB -0.774 36.790 38.000 -0.726 0.000 1.020 250 I HN 0.460 nan 8.210 nan 0.000 0.473 251 G N 1.857 110.484 108.800 -0.288 0.000 2.176 251 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 251 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 251 G C 0.014 174.785 174.900 -0.216 0.000 0.986 251 G CA -0.042 44.925 45.100 -0.222 0.000 0.643 251 G HN 0.435 nan 8.290 nan 0.000 0.522 252 I N 3.203 123.614 120.570 -0.265 0.000 2.440 252 I HA 0.360 4.530 4.170 0.000 0.000 0.294 252 I C -1.557 174.472 176.117 -0.147 0.000 0.995 252 I CA -2.434 58.740 61.300 -0.210 0.000 1.306 252 I CB 1.570 39.416 38.000 -0.257 0.000 1.407 252 I HN -0.076 nan 8.210 nan 0.000 0.501 253 P HA 0.161 nan 4.420 nan 0.000 0.281 253 P C -1.062 176.209 177.300 -0.048 0.000 1.252 253 P CA -0.080 62.978 63.100 -0.069 0.000 0.778 253 P CB 1.294 32.958 31.700 -0.060 0.000 0.895 254 V N 1.025 120.922 119.914 -0.028 0.000 2.888 254 V HA 0.477 4.597 4.120 0.000 0.000 0.309 254 V C -0.335 175.781 176.094 0.035 0.000 1.114 254 V CA -1.181 61.123 62.300 0.007 0.000 0.940 254 V CB 1.945 33.763 31.823 -0.009 0.000 1.021 254 V HN 0.508 nan 8.190 nan 0.000 0.426 255 N N 5.445 124.186 118.700 0.068 0.000 2.412 255 N HA 0.157 4.897 4.740 0.000 0.000 0.258 255 N C -1.502 174.073 175.510 0.108 0.000 1.236 255 N CA -0.400 52.698 53.050 0.079 0.000 0.882 255 N CB 1.729 40.275 38.487 0.098 0.000 1.066 255 N HN 0.728 nan 8.380 nan 0.000 0.465 256 P HA 0.023 nan 4.420 nan 0.000 0.245 256 P C 0.124 177.512 177.300 0.147 0.000 1.212 256 P CA 0.649 63.818 63.100 0.114 0.000 0.774 256 P CB 0.476 32.229 31.700 0.089 0.000 0.999 257 E N 0.085 120.389 120.200 0.173 0.000 2.481 257 E HA 0.101 4.451 4.350 0.000 0.000 0.195 257 E C 1.021 177.805 176.600 0.308 0.000 1.047 257 E CA -0.170 56.358 56.400 0.213 0.000 0.867 257 E CB -0.069 29.741 29.700 0.184 0.000 0.858 257 E HN 0.438 nan 8.360 nan 0.000 0.513 258 I N 3.003 123.720 120.570 0.246 0.000 2.668 258 I HA -0.054 4.116 4.170 0.000 0.000 0.285 258 I C 0.752 176.904 176.117 0.058 0.000 1.168 258 I CA 0.560 61.972 61.300 0.187 0.000 1.424 258 I CB 0.166 38.316 38.000 0.249 0.000 1.377 258 I HN -0.255 nan 8.210 nan 0.000 0.560 259 R N 6.190 126.561 120.500 -0.215 0.000 2.888 259 R HA 0.658 4.998 4.340 0.000 0.000 0.264 259 R C -0.977 175.048 176.300 -0.458 0.000 1.045 259 R CA -1.133 54.782 56.100 -0.308 0.000 0.962 259 R CB 1.765 31.953 30.300 -0.186 0.000 1.210 259 R HN 0.487 nan 8.270 nan 0.000 0.479 260 L N 0.520 121.497 121.223 -0.410 0.000 2.322 260 L HA 0.541 4.881 4.340 0.000 0.000 0.279 260 L C -0.555 176.208 176.870 -0.180 0.000 1.036 260 L CA -0.642 54.005 54.840 -0.321 0.000 0.807 260 L CB 1.677 43.529 42.059 -0.344 0.000 1.226 260 L HN 0.469 nan 8.230 nan 0.000 0.433 261 C N 1.583 120.833 119.300 -0.083 0.000 2.626 261 C HA 0.455 4.915 4.460 0.000 0.000 0.310 261 C C -0.585 174.466 174.990 0.102 0.000 1.191 261 C CA -1.137 57.888 59.018 0.012 0.000 1.517 261 C CB 1.855 29.610 27.740 0.026 0.000 2.102 261 C HN 0.668 nan 8.230 nan 0.000 0.479 262 N N 1.545 120.299 118.700 0.089 0.000 2.446 262 N HA 0.550 5.290 4.740 0.000 0.000 0.265 262 N C 0.087 175.681 175.510 0.140 0.000 0.975 262 N CA 0.337 53.443 53.050 0.093 0.000 0.928 262 N CB 1.757 40.266 38.487 0.037 0.000 1.160 262 N HN 1.272 nan 8.380 nan 0.000 0.495 263 G N 0.837 109.766 108.800 0.215 0.000 2.778 263 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 263 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 263 G C 0.952 175.995 174.900 0.238 0.000 1.309 263 G CA -0.263 44.965 45.100 0.214 0.000 0.904 263 G HN 0.711 nan 8.290 nan 0.000 0.593 264 A N 1.901 124.869 122.820 0.247 0.000 1.893 264 A HA -0.284 4.036 4.320 0.000 0.000 0.222 264 A C 2.278 180.003 177.584 0.235 0.000 1.309 264 A CA 2.960 55.195 52.037 0.331 0.000 0.681 264 A CB -0.856 18.272 19.000 0.214 0.000 0.842 264 A HN 1.114 nan 8.150 nan 0.000 0.468 265 D N -0.989 119.502 120.400 0.151 0.000 2.192 265 D HA -0.230 4.410 4.640 0.000 0.000 0.189 265 D C 1.831 178.189 176.300 0.097 0.000 1.007 265 D CA 1.882 55.946 54.000 0.106 0.000 0.859 265 D CB -0.539 40.308 40.800 0.078 0.000 0.936 265 D HN 0.776 nan 8.370 nan 0.000 0.447 266 E N -0.166 120.096 120.200 0.103 0.000 2.077 266 E HA -0.132 4.218 4.350 0.000 0.000 0.193 266 E C 2.172 178.831 176.600 0.099 0.000 0.989 266 E CA 0.718 57.173 56.400 0.092 0.000 0.800 266 E CB 0.134 29.887 29.700 0.088 0.000 0.746 266 E HN 0.041 nan 8.360 nan 0.000 0.452 267 V N 1.088 121.058 119.914 0.092 0.000 2.261 267 V HA -0.284 3.836 4.120 0.000 0.000 0.246 267 V C 2.392 178.490 176.094 0.006 0.000 1.047 267 V CA 1.636 63.946 62.300 0.018 0.000 1.015 267 V CB -0.490 31.253 31.823 -0.133 0.000 0.642 267 V HN 0.353 nan 8.190 nan 0.000 0.446 268 L N -0.082 121.120 121.223 -0.034 0.000 2.129 268 L HA -0.252 4.088 4.340 0.000 0.000 0.212 268 L C 2.317 179.237 176.870 0.084 0.000 1.087 268 L CA 1.571 56.402 54.840 -0.014 0.000 0.757 268 L CB -0.753 41.324 42.059 0.029 0.000 0.896 268 L HN 0.382 nan 8.230 nan 0.000 0.434 269 D N -0.438 120.015 120.400 0.089 0.000 2.097 269 D HA -0.200 4.440 4.640 0.000 0.000 0.197 269 D C 1.883 178.235 176.300 0.087 0.000 0.984 269 D CA 1.045 55.092 54.000 0.079 0.000 0.826 269 D CB -0.246 40.601 40.800 0.079 0.000 0.973 269 D HN 0.170 nan 8.370 nan 0.000 0.460 270 F N 0.776 120.714 119.950 -0.020 0.000 2.091 270 F HA -0.308 4.219 4.527 -0.000 0.000 0.299 270 F C 2.273 178.043 175.800 -0.050 0.000 1.103 270 F CA 1.305 59.284 58.000 -0.036 0.000 1.228 270 F CB -0.707 38.271 39.000 -0.037 0.000 0.984 270 F HN -0.014 nan 8.300 nan 0.000 0.477 271 Y N 0.909 121.122 120.300 -0.146 0.000 2.128 271 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 271 Y C 2.654 178.409 175.900 -0.242 0.000 1.154 271 Y CA 2.427 60.378 58.100 -0.248 0.000 1.149 271 Y CB -0.980 37.348 38.460 -0.220 0.000 0.976 271 Y HN 0.250 nan 8.280 nan 0.000 0.505 272 Q N 0.493 120.178 119.800 -0.192 0.000 1.993 272 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 272 Q C 2.023 177.850 176.000 -0.288 0.000 0.984 272 Q CA 2.232 57.897 55.803 -0.231 0.000 0.837 272 Q CB -0.814 27.885 28.738 -0.065 0.000 0.902 272 Q HN 0.564 nan 8.270 nan 0.000 0.423 273 D N -0.836 119.423 120.400 -0.235 0.000 2.116 273 D HA -0.179 4.461 4.640 0.000 0.000 0.193 273 D C 1.632 177.734 176.300 -0.329 0.000 0.998 273 D CA 1.599 55.461 54.000 -0.230 0.000 0.836 273 D CB -0.136 40.566 40.800 -0.164 0.000 0.951 273 D HN 0.310 nan 8.370 nan 0.000 0.449 274 I N 0.589 120.850 120.570 -0.514 0.000 2.202 274 I HA -0.198 3.972 4.170 0.000 0.000 0.242 274 I C 2.495 178.358 176.117 -0.424 0.000 1.091 274 I CA 1.096 62.085 61.300 -0.518 0.000 1.368 274 I CB -1.584 35.980 38.000 -0.726 0.000 1.058 274 I HN 0.317 nan 8.210 nan 0.000 0.410 275 Q N 1.518 121.009 119.800 -0.514 0.000 2.197 275 Q HA -0.213 4.127 4.340 0.000 0.000 0.207 275 Q C 1.044 176.868 176.000 -0.294 0.000 0.984 275 Q CA 1.772 57.306 55.803 -0.448 0.000 0.869 275 Q CB -0.284 28.091 28.738 -0.605 0.000 0.906 275 Q HN 0.600 nan 8.270 nan 0.000 0.426 276 N N 0.730 119.273 118.700 -0.262 0.000 2.482 276 N HA 0.002 4.742 4.740 0.000 0.000 0.220 276 N C -0.587 174.823 175.510 -0.166 0.000 1.255 276 N CA 0.337 53.278 53.050 -0.181 0.000 0.850 276 N CB 0.172 38.569 38.487 -0.149 0.000 1.127 276 N HN 0.276 nan 8.380 nan 0.000 0.475 277 K N -0.916 119.368 120.400 -0.193 0.000 3.223 277 K HA 0.019 4.339 4.320 0.000 0.000 0.136 277 K C 0.431 176.893 176.600 -0.230 0.000 0.971 277 K CA -0.292 55.885 56.287 -0.184 0.000 1.041 277 K CB -0.695 31.702 32.500 -0.172 0.000 0.652 277 K HN 0.071 nan 8.250 nan 0.000 0.370 278 R N 0.047 120.416 120.500 -0.219 0.000 2.237 278 R HA 0.114 4.454 4.340 0.000 0.000 0.219 278 R C 0.659 176.838 176.300 -0.201 0.000 1.080 278 R CA 1.437 57.401 56.100 -0.226 0.000 0.995 278 R CB -0.099 30.087 30.300 -0.189 0.000 0.875 278 R HN 0.087 nan 8.270 nan 0.000 0.462 279 S N -0.073 115.542 115.700 -0.141 0.000 2.651 279 S HA 0.002 4.472 4.470 0.000 0.000 0.259 279 S C 1.428 176.032 174.600 0.007 0.000 1.073 279 S CA 0.099 58.300 58.200 0.002 0.000 1.090 279 S CB 1.031 64.227 63.200 -0.008 0.000 1.042 279 S HN 0.468 nan 8.310 nan 0.000 0.581 280 S N 2.156 117.800 115.700 -0.093 0.000 2.453 280 S HA 0.123 4.593 4.470 0.000 0.000 0.231 280 S C 1.488 176.031 174.600 -0.097 0.000 1.005 280 S CA 0.472 58.629 58.200 -0.072 0.000 0.949 280 S CB -0.608 62.542 63.200 -0.082 0.000 0.774 280 S HN 0.456 nan 8.310 nan 0.000 0.510 281 L N 0.766 121.846 121.223 -0.239 0.000 2.552 281 L HA 0.273 4.613 4.340 0.000 0.000 0.227 281 L C 1.962 178.727 176.870 -0.175 0.000 1.146 281 L CA 0.540 55.218 54.840 -0.269 0.000 0.858 281 L CB -0.763 40.986 42.059 -0.517 0.000 0.969 281 L HN 0.646 nan 8.230 nan 0.000 0.451 282 G N -0.355 108.348 108.800 -0.162 0.000 2.179 282 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 282 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 282 G C -0.012 174.676 174.900 -0.354 0.000 0.990 282 G CA 0.042 45.126 45.100 -0.026 0.000 0.646 282 G HN 0.435 nan 8.290 nan 0.000 0.517 283 Y N -1.373 118.536 120.300 -0.652 0.000 2.670 283 Y HA 0.728 5.278 4.550 0.000 0.000 0.334 283 Y C -1.114 174.506 175.900 -0.467 0.000 1.185 283 Y CA -1.843 55.820 58.100 -0.728 0.000 1.053 283 Y CB 0.465 38.766 38.460 -0.265 0.000 1.298 283 Y HN -0.070 nan 8.280 nan 0.000 0.459 284 D N 2.101 122.396 120.400 -0.175 0.000 2.277 284 D HA 0.408 5.048 4.640 0.000 0.000 0.249 284 D C -0.586 175.640 176.300 -0.124 0.000 1.134 284 D CA 0.280 54.229 54.000 -0.086 0.000 0.863 284 D CB 1.363 42.155 40.800 -0.014 0.000 1.143 284 D HN 0.558 nan 8.370 nan 0.000 0.458 285 I N 1.881 122.357 120.570 -0.156 0.000 2.355 285 I HA 0.072 4.242 4.170 0.000 0.000 0.288 285 I C 1.171 177.223 176.117 -0.109 0.000 0.999 285 I CA -0.567 60.652 61.300 -0.136 0.000 1.163 285 I CB 1.839 39.731 38.000 -0.180 0.000 1.316 285 I HN 0.220 nan 8.210 nan 0.000 0.454 286 D N 4.480 124.832 120.400 -0.080 0.000 2.117 286 D HA -0.019 4.621 4.640 0.000 0.000 0.197 286 D C 0.987 177.250 176.300 -0.061 0.000 0.987 286 D CA 1.931 55.897 54.000 -0.058 0.000 0.829 286 D CB 0.456 41.230 40.800 -0.044 0.000 0.961 286 D HN 0.760 nan 8.370 nan 0.000 0.460 287 G N -2.377 106.379 108.800 -0.072 0.000 2.565 287 G HA2 0.389 4.349 3.960 0.000 0.000 0.142 287 G HA3 0.389 4.349 3.960 0.000 0.000 0.142 287 G C -1.255 173.611 174.900 -0.057 0.000 1.181 287 G CA 0.020 45.085 45.100 -0.058 0.000 1.066 287 G HN 0.426 nan 8.290 nan 0.000 0.530 288 T N -1.969 112.581 114.554 -0.007 0.000 3.032 288 T HA 0.626 4.976 4.350 0.000 0.000 0.312 288 T C -1.067 173.634 174.700 0.003 0.000 1.078 288 T CA -0.519 61.606 62.100 0.042 0.000 1.028 288 T CB 1.688 70.633 68.868 0.128 0.000 1.091 288 T HN 0.876 nan 8.240 nan 0.000 0.457 289 V N 4.267 124.186 119.914 0.009 0.000 2.439 289 V HA 0.488 4.608 4.120 0.000 0.000 0.282 289 V C -0.095 175.990 176.094 -0.015 0.000 1.039 289 V CA -0.753 61.511 62.300 -0.060 0.000 0.913 289 V CB 1.068 32.826 31.823 -0.108 0.000 0.983 289 V HN 0.812 nan 8.190 nan 0.000 0.460 290 L N 6.059 127.253 121.223 -0.047 0.000 2.313 290 L HA 0.631 4.971 4.340 0.000 0.000 0.283 290 L C -0.173 176.787 176.870 0.150 0.000 1.013 290 L CA -0.494 54.361 54.840 0.025 0.000 0.816 290 L CB 1.412 43.434 42.059 -0.061 0.000 1.236 290 L HN 0.594 nan 8.230 nan 0.000 0.419 291 K N 3.755 124.296 120.400 0.234 0.000 2.435 291 K HA 0.597 4.917 4.320 0.000 0.000 0.251 291 K C -0.942 175.847 176.600 0.315 0.000 0.954 291 K CA -0.819 55.595 56.287 0.211 0.000 0.820 291 K CB 2.853 35.311 32.500 -0.070 0.000 1.292 291 K HN 0.395 nan 8.250 nan 0.000 0.436 292 I N 2.167 122.832 120.570 0.159 0.000 2.533 292 I HA -0.066 4.104 4.170 0.000 0.000 0.284 292 I C 1.476 177.565 176.117 -0.048 0.000 1.109 292 I CA 0.188 61.423 61.300 -0.107 0.000 1.412 292 I CB 0.489 38.384 38.000 -0.176 0.000 1.396 292 I HN 0.784 nan 8.210 nan 0.000 0.543 293 N N 4.502 123.169 118.700 -0.055 0.000 2.142 293 N HA -0.166 4.574 4.740 0.000 0.000 0.186 293 N C 0.830 176.368 175.510 0.048 0.000 1.023 293 N CA 0.470 53.551 53.050 0.053 0.000 0.852 293 N CB 0.218 38.730 38.487 0.043 0.000 0.998 293 N HN 0.631 nan 8.380 nan 0.000 0.424 294 D N 1.175 121.560 120.400 -0.026 0.000 2.363 294 D HA -0.053 4.587 4.640 0.000 0.000 0.263 294 D C 1.486 177.783 176.300 -0.005 0.000 1.258 294 D CA -0.247 53.743 54.000 -0.017 0.000 0.907 294 D CB 0.670 41.438 40.800 -0.053 0.000 1.107 294 D HN 0.185 nan 8.370 nan 0.000 0.495 295 I N 4.075 124.661 120.570 0.027 0.000 2.264 295 I HA -0.265 3.905 4.170 0.000 0.000 0.248 295 I C 2.453 178.579 176.117 0.015 0.000 1.111 295 I CA 0.866 62.188 61.300 0.036 0.000 1.382 295 I CB -1.496 36.535 38.000 0.052 0.000 1.060 295 I HN 0.471 nan 8.210 nan 0.000 0.418 296 A N 1.183 124.004 122.820 0.002 0.000 1.883 296 A HA -0.180 4.140 4.320 0.000 0.000 0.217 296 A C 2.415 179.989 177.584 -0.017 0.000 1.186 296 A CA 1.378 53.413 52.037 -0.004 0.000 0.624 296 A CB -0.913 18.081 19.000 -0.011 0.000 0.822 296 A HN 0.394 nan 8.150 nan 0.000 0.444 297 L N -0.911 120.289 121.223 -0.038 0.000 2.079 297 L HA -0.289 4.051 4.340 0.000 0.000 0.210 297 L C 2.934 179.766 176.870 -0.063 0.000 1.081 297 L CA 1.742 56.546 54.840 -0.060 0.000 0.752 297 L CB -0.696 41.307 42.059 -0.094 0.000 0.896 297 L HN 0.542 nan 8.230 nan 0.000 0.433 298 Q N -0.192 119.574 119.800 -0.056 0.000 2.030 298 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 298 Q C 2.089 178.050 176.000 -0.066 0.000 0.986 298 Q CA 1.675 57.431 55.803 -0.078 0.000 0.843 298 Q CB -0.152 28.557 28.738 -0.047 0.000 0.904 298 Q HN 0.560 nan 8.270 nan 0.000 0.420 299 N N 0.665 119.369 118.700 0.006 0.000 2.069 299 N HA -0.224 4.516 4.740 0.000 0.000 0.191 299 N C 1.692 177.224 175.510 0.036 0.000 1.031 299 N CA 1.291 54.379 53.050 0.063 0.000 0.852 299 N CB -0.323 38.203 38.487 0.065 0.000 1.018 299 N HN 0.356 nan 8.380 nan 0.000 0.423 300 E N 1.327 121.528 120.200 0.002 0.000 2.023 300 E HA -0.122 4.228 4.350 0.000 0.000 0.196 300 E C 2.161 178.748 176.600 -0.021 0.000 1.003 300 E CA 0.725 57.121 56.400 -0.006 0.000 0.809 300 E CB -0.116 29.570 29.700 -0.023 0.000 0.755 300 E HN 0.226 nan 8.360 nan 0.000 0.449 301 L N 0.168 121.356 121.223 -0.057 0.000 2.189 301 L HA -0.165 4.175 4.340 0.000 0.000 0.214 301 L C 1.524 178.343 176.870 -0.085 0.000 1.097 301 L CA 1.080 55.873 54.840 -0.078 0.000 0.764 301 L CB -1.083 40.912 42.059 -0.106 0.000 0.900 301 L HN 0.540 nan 8.230 nan 0.000 0.436 302 G N -0.814 107.924 108.800 -0.104 0.000 2.632 302 G HA2 -0.281 3.679 3.960 0.000 0.000 0.224 302 G HA3 -0.281 3.679 3.960 0.000 0.000 0.224 302 G C -0.693 174.011 174.900 -0.326 0.000 1.341 302 G CA -0.391 44.683 45.100 -0.044 0.000 0.880 302 G HN 0.048 nan 8.290 nan 0.000 0.566 303 F N -0.967 119.003 119.950 0.033 0.000 2.536 303 F HA 0.532 5.059 4.527 0.000 0.000 0.322 303 F C 0.522 176.342 175.800 0.034 0.000 1.144 303 F CA -0.676 57.345 58.000 0.034 0.000 0.924 303 F CB 1.884 40.902 39.000 0.030 0.000 1.181 303 F HN 0.469 nan 8.300 nan 0.000 0.438 304 I N 4.026 124.687 120.570 0.151 0.000 2.566 304 I HA 0.058 4.228 4.170 0.000 0.000 0.286 304 I C 0.838 177.024 176.117 0.114 0.000 1.060 304 I CA 0.052 61.417 61.300 0.108 0.000 2.222 304 I CB -1.447 36.595 38.000 0.071 0.000 1.534 304 I HN 0.522 nan 8.210 nan 0.000 0.987 305 S N 4.517 120.295 115.700 0.130 0.000 2.564 305 S HA 0.122 4.592 4.470 0.000 0.000 0.263 305 S C 0.114 174.747 174.600 0.055 0.000 1.378 305 S CA -0.259 57.996 58.200 0.091 0.000 0.996 305 S CB 0.537 63.785 63.200 0.081 0.000 0.881 305 S HN 0.627 nan 8.310 nan 0.000 0.555 306 K N -0.094 120.322 120.400 0.027 0.000 2.584 306 K HA 0.501 4.821 4.320 0.000 0.000 0.260 306 K C -1.542 175.039 176.600 -0.031 0.000 0.949 306 K CA 0.441 56.730 56.287 0.003 0.000 0.888 306 K CB 1.111 33.617 32.500 0.010 0.000 1.330 306 K HN 2.016 nan 8.250 nan 0.000 0.432 307 A N 2.843 125.621 122.820 -0.070 0.000 2.435 307 A HA 0.017 4.337 4.320 0.000 0.000 0.686 307 A C -2.719 174.745 177.584 -0.199 0.000 0.138 307 A CA -0.474 51.482 52.037 -0.135 0.000 0.024 307 A CB -1.283 17.655 19.000 -0.103 0.000 3.974 307 A HN 0.478 nan 8.150 nan 0.000 0.548 308 P HA 0.595 nan 4.420 nan 0.000 0.281 308 P C 0.490 177.497 177.300 -0.487 0.000 1.264 308 P CA -0.603 62.133 63.100 -0.607 0.000 0.824 308 P CB 0.953 31.739 31.700 -1.523 0.000 1.092 309 R N 0.241 120.546 120.500 -0.326 0.000 2.254 309 R HA 0.085 4.425 4.340 0.000 0.000 0.195 309 R C 1.692 177.959 176.300 -0.056 0.000 0.957 309 R CA 0.664 56.689 56.100 -0.125 0.000 1.024 309 R CB -0.048 30.257 30.300 0.008 0.000 0.952 309 R HN 0.684 nan 8.270 nan 0.000 0.484 310 W N 0.227 121.528 121.300 0.003 0.000 3.180 310 W HA 0.418 5.078 4.660 -0.000 0.000 0.254 310 W C 0.132 176.655 176.519 0.006 0.000 1.318 310 W CA -0.200 57.148 57.345 0.004 0.000 1.608 310 W CB -0.108 29.355 29.460 0.005 0.000 1.124 310 W HN -0.151 nan 8.180 nan 0.000 0.694 311 A N 1.043 123.741 122.820 -0.204 0.000 2.530 311 A HA 0.860 5.180 4.320 0.000 0.000 0.288 311 A C -1.511 175.983 177.584 -0.150 0.000 1.172 311 A CA -0.780 51.173 52.037 -0.140 0.000 0.733 311 A CB 2.292 21.117 19.000 -0.291 0.000 1.320 311 A HN 0.236 nan 8.150 nan 0.000 0.419 312 I N -1.277 119.244 120.570 -0.080 0.000 2.800 312 I HA 0.575 4.745 4.170 0.000 0.000 0.294 312 I C -0.884 175.217 176.117 -0.026 0.000 1.538 312 I CA -0.499 60.761 61.300 -0.066 0.000 1.010 312 I CB 1.897 39.868 38.000 -0.049 0.000 1.381 312 I HN 1.002 nan 8.210 nan 0.000 0.462 313 A N 6.083 128.887 122.820 -0.027 0.000 2.253 313 A HA 0.365 4.685 4.320 0.000 0.000 0.316 313 A C -1.351 176.271 177.584 0.063 0.000 1.327 313 A CA -0.240 51.795 52.037 -0.003 0.000 0.917 313 A CB 0.117 19.096 19.000 -0.035 0.000 1.162 313 A HN 0.717 nan 8.150 nan 0.000 0.535 314 Y N 4.142 124.398 120.300 -0.074 0.000 2.676 314 Y HA 0.237 4.787 4.550 0.000 0.000 0.338 314 Y C 0.230 176.065 175.900 -0.108 0.000 1.057 314 Y CA -0.722 57.350 58.100 -0.048 0.000 1.314 314 Y CB 0.233 38.693 38.460 0.000 0.000 1.164 314 Y HN 0.604 nan 8.280 nan 0.000 0.509 315 K N 5.619 126.150 120.400 0.219 0.000 2.237 315 K HA 0.168 4.488 4.320 0.000 0.000 0.270 315 K C -0.627 176.040 176.600 0.111 0.000 1.015 315 K CA -0.152 56.132 56.287 -0.005 0.000 0.949 315 K CB 1.080 33.592 32.500 0.021 0.000 0.976 315 K HN 0.539 nan 8.250 nan 0.000 0.472 316 F N 2.988 122.935 119.950 -0.005 0.000 2.410 316 F HA 0.146 4.673 4.527 0.000 0.000 0.334 316 F C -0.881 174.927 175.800 0.013 0.000 1.134 316 F CA -2.124 55.854 58.000 -0.036 0.000 1.227 316 F CB 0.272 39.242 39.000 -0.049 0.000 1.194 316 F HN 0.368 nan 8.300 nan 0.000 0.571 317 P HA 0.070 nan 4.420 nan 0.000 0.268 317 P C -0.720 176.647 177.300 0.112 0.000 1.205 317 P CA -0.394 62.783 63.100 0.130 0.000 0.771 317 P CB 0.567 32.317 31.700 0.083 0.000 0.858 318 A N 2.788 125.658 122.820 0.084 0.000 2.615 318 A HA -0.086 4.234 4.320 0.000 0.000 0.230 318 A C 0.633 178.251 177.584 0.057 0.000 1.062 318 A CA 0.153 52.230 52.037 0.067 0.000 0.758 318 A CB -0.429 18.601 19.000 0.050 0.000 0.995 318 A HN 0.700 nan 8.150 nan 0.000 0.511 319 Q N 0.285 120.116 119.800 0.051 0.000 2.352 319 Q HA 0.196 4.536 4.340 0.000 0.000 0.260 319 Q C -0.170 175.847 176.000 0.028 0.000 0.976 319 Q CA 0.238 56.064 55.803 0.039 0.000 0.881 319 Q CB 0.433 29.194 28.738 0.039 0.000 1.235 319 Q HN 0.789 nan 8.270 nan 0.000 0.419 320 E N 1.805 122.017 120.200 0.020 0.000 2.239 320 E HA 0.199 4.549 4.350 0.000 0.000 0.261 320 E C -0.753 175.855 176.600 0.013 0.000 1.016 320 E CA -0.591 55.819 56.400 0.016 0.000 0.882 320 E CB 1.182 30.889 29.700 0.011 0.000 1.190 320 E HN 0.545 nan 8.360 nan 0.000 0.415 321 E N 0.722 120.929 120.200 0.012 0.000 2.342 321 E HA 0.130 4.480 4.350 0.000 0.000 0.257 321 E C 0.596 177.200 176.600 0.007 0.000 1.150 321 E CA -0.407 55.999 56.400 0.010 0.000 0.926 321 E CB 0.896 30.601 29.700 0.010 0.000 1.074 321 E HN 0.306 nan 8.360 nan 0.000 0.449 322 L N 0.324 121.551 121.223 0.006 0.000 2.239 322 L HA -0.075 4.265 4.340 0.000 0.000 0.214 322 L C 0.552 177.425 176.870 0.004 0.000 1.144 322 L CA 0.932 55.775 54.840 0.005 0.000 2.496 322 L CB -0.432 41.630 42.059 0.004 0.000 2.295 322 L HN 0.732 nan 8.230 nan 0.000 0.967 323 T N 0.000 114.556 114.554 0.003 0.000 3.816 323 T HA 0.000 4.350 4.350 0.000 0.000 0.228 323 T CA 0.000 62.102 62.100 0.003 0.000 1.349 323 T CB 0.000 68.870 68.868 0.004 0.000 0.612 323 T HN 0.000 nan 8.240 nan 0.000 0.658