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 1zzt_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLMLP RXXXXXXXXX DATA SEQUENCE PPPAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRD DATA SEQUENCE LCDPHRYNIL EDVAVXMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.329 176.600 -0.451 0.000 0.988 69 K CA 0.000 56.091 56.287 -0.327 0.000 0.838 69 K CB 0.000 32.277 32.500 -0.372 0.000 1.064 70 F N 5.688 125.636 119.950 -0.003 0.000 2.385 70 F HA 0.389 4.917 4.527 0.002 0.000 0.360 70 F C -1.799 174.056 175.800 0.091 0.000 1.122 70 F CA -1.836 56.176 58.000 0.021 0.000 1.090 70 F CB 0.874 39.882 39.000 0.014 0.000 1.150 70 F HN -0.012 nan 8.300 nan 0.000 0.472 71 P HA -0.012 nan 4.420 nan 0.000 0.264 71 P C -0.551 176.876 177.300 0.212 0.000 1.193 71 P CA -0.280 62.922 63.100 0.170 0.000 0.763 71 P CB 0.835 32.602 31.700 0.111 0.000 0.810 72 R N 2.694 123.295 120.500 0.168 0.000 2.298 72 R HA 0.373 4.714 4.340 0.002 0.000 0.310 72 R C -0.992 175.268 176.300 -0.066 0.000 1.068 72 R CA -0.482 55.623 56.100 0.007 0.000 0.957 72 R CB 0.435 30.775 30.300 0.068 0.000 1.003 72 R HN 0.263 nan 8.270 nan 0.000 0.454 73 V N 5.299 125.105 119.914 -0.180 0.000 2.378 73 V HA 0.339 4.460 4.120 0.002 0.000 0.288 73 V C -0.284 175.720 176.094 -0.150 0.000 1.016 73 V CA -0.735 61.512 62.300 -0.088 0.000 0.840 73 V CB 1.346 33.153 31.823 -0.026 0.000 0.994 73 V HN 0.750 nan 8.190 nan 0.000 0.431 74 K N 3.792 124.123 120.400 -0.114 0.000 2.203 74 K HA 0.441 4.762 4.320 0.002 0.000 0.251 74 K C -0.523 175.968 176.600 -0.182 0.000 0.944 74 K CA -0.701 55.429 56.287 -0.262 0.000 0.829 74 K CB 1.434 33.612 32.500 -0.536 0.000 1.125 74 K HN 0.705 nan 8.250 nan 0.000 0.430 75 N N 3.991 122.570 118.700 -0.201 0.000 2.469 75 N HA 0.095 4.836 4.740 0.002 0.000 0.253 75 N C -0.338 175.107 175.510 -0.108 0.000 0.970 75 N CA -0.357 52.684 53.050 -0.015 0.000 0.940 75 N CB 0.491 38.997 38.487 0.032 0.000 1.128 75 N HN 0.671 nan 8.380 nan 0.000 0.503 76 W N 2.043 123.425 121.300 0.136 0.000 2.800 76 W HA 0.107 4.768 4.660 0.003 0.000 0.249 76 W C 2.026 178.598 176.519 0.087 0.000 1.294 76 W CA -0.088 57.329 57.345 0.121 0.000 1.402 76 W CB 0.306 29.864 29.460 0.162 0.000 1.126 76 W HN 0.665 nan 8.180 nan 0.000 0.652 77 E N 0.326 120.669 120.200 0.238 0.000 2.140 77 E HA -0.072 4.279 4.350 0.002 0.000 0.191 77 E C 1.661 178.287 176.600 0.043 0.000 0.973 77 E CA 0.858 57.297 56.400 0.064 0.000 0.829 77 E CB -0.119 29.573 29.700 -0.013 0.000 0.781 77 E HN 0.274 nan 8.360 nan 0.000 0.466 78 L N -0.862 120.383 121.223 0.037 0.000 2.590 78 L HA 0.344 4.685 4.340 0.002 0.000 0.227 78 L C 1.544 178.391 176.870 -0.039 0.000 1.099 78 L CA 0.411 55.252 54.840 0.001 0.000 0.872 78 L CB 0.634 42.696 42.059 0.005 0.000 1.088 78 L HN 0.411 nan 8.230 nan 0.000 0.479 79 G N 0.620 109.369 108.800 -0.085 0.000 2.184 79 G HA2 -0.333 3.628 3.960 0.002 0.000 0.264 79 G HA3 -0.333 3.628 3.960 0.002 0.000 0.264 79 G C 0.482 175.270 174.900 -0.187 0.000 0.975 79 G CA 0.524 45.525 45.100 -0.164 0.000 0.642 79 G HN 0.475 nan 8.290 nan 0.000 0.536 80 S N -0.393 115.223 115.700 -0.140 0.000 2.593 80 S HA 0.723 5.194 4.470 0.002 0.000 0.269 80 S C 0.141 174.628 174.600 -0.188 0.000 1.334 80 S CA -0.170 57.952 58.200 -0.131 0.000 1.015 80 S CB 2.008 65.160 63.200 -0.081 0.000 0.912 80 S HN 0.661 nan 8.310 nan 0.000 0.541 81 I N 1.098 121.556 120.570 -0.188 0.000 2.769 81 I HA 0.532 4.703 4.170 0.002 0.000 0.298 81 I C -0.144 175.801 176.117 -0.287 0.000 1.128 81 I CA -0.498 60.641 61.300 -0.268 0.000 1.031 81 I CB 2.753 40.568 38.000 -0.309 0.000 1.235 81 I HN 1.024 nan 8.210 nan 0.000 0.423 82 T N 0.421 114.750 114.554 -0.375 0.000 2.838 82 T HA 0.638 4.989 4.350 0.002 0.000 0.292 82 T C -1.368 172.997 174.700 -0.559 0.000 1.113 82 T CA -0.825 61.081 62.100 -0.322 0.000 1.008 82 T CB 1.675 70.469 68.868 -0.124 0.000 1.259 82 T HN 0.301 nan 8.240 nan 0.000 0.520 83 Y N -0.059 120.236 120.300 -0.009 0.000 2.361 83 Y HA 0.471 5.022 4.550 0.002 0.000 0.337 83 Y C -0.235 175.679 175.900 0.022 0.000 0.965 83 Y CA -1.015 57.093 58.100 0.013 0.000 1.091 83 Y CB 1.787 40.235 38.460 -0.020 0.000 1.182 83 Y HN 0.707 nan 8.280 nan 0.000 0.450 84 D N 2.131 122.650 120.400 0.198 0.000 2.339 84 D HA 0.084 4.726 4.640 0.002 0.000 0.241 84 D C 0.704 177.126 176.300 0.203 0.000 1.183 84 D CA 0.146 54.241 54.000 0.158 0.000 0.859 84 D CB 1.329 42.222 40.800 0.157 0.000 1.067 84 D HN 0.805 nan 8.370 nan 0.000 0.484 85 T N 1.069 115.700 114.554 0.129 0.000 2.990 85 T HA -0.041 4.310 4.350 0.002 0.000 0.250 85 T C 1.833 176.605 174.700 0.120 0.000 1.041 85 T CA -0.243 61.958 62.100 0.169 0.000 1.010 85 T CB 0.078 68.834 68.868 -0.187 0.000 1.003 85 T HN 0.253 nan 8.240 nan 0.000 0.499 86 L N 2.453 123.704 121.223 0.046 0.000 2.131 86 L HA 0.052 4.393 4.340 0.002 0.000 0.210 86 L C 2.635 179.407 176.870 -0.163 0.000 1.092 86 L CA 1.299 56.153 54.840 0.025 0.000 0.759 86 L CB -0.912 41.222 42.059 0.125 0.000 0.903 86 L HN 0.665 nan 8.230 nan 0.000 0.435 87 C N -1.528 117.459 119.300 -0.521 0.000 2.410 87 C HA 0.008 4.469 4.460 0.002 0.000 0.281 87 C C 2.830 177.547 174.990 -0.455 0.000 1.318 87 C CA 0.195 58.519 59.018 -1.157 0.000 1.776 87 C CB -2.178 24.859 27.740 -1.172 0.000 1.942 87 C HN 0.587 nan 8.230 nan 0.000 0.508 88 A N 0.391 123.098 122.820 -0.187 0.000 2.024 88 A HA -0.147 4.174 4.320 0.002 0.000 0.220 88 A C 2.227 179.777 177.584 -0.055 0.000 1.164 88 A CA 1.698 53.678 52.037 -0.095 0.000 0.643 88 A CB -0.494 18.539 19.000 0.054 0.000 0.806 88 A HN 0.706 nan 8.150 nan 0.000 0.451 89 Q N 0.239 120.017 119.800 -0.038 0.000 2.472 89 Q HA 0.047 4.388 4.340 0.002 0.000 0.208 89 Q C 0.827 176.845 176.000 0.030 0.000 0.958 89 Q CA 0.434 56.245 55.803 0.015 0.000 0.932 89 Q CB -0.591 28.176 28.738 0.047 0.000 1.007 89 Q HN 0.516 nan 8.270 nan 0.000 0.508 90 S N 0.925 116.628 115.700 0.005 0.000 2.533 90 S HA 0.029 4.500 4.470 0.002 0.000 0.282 90 S C 0.860 175.480 174.600 0.034 0.000 1.304 90 S CA -0.074 58.163 58.200 0.061 0.000 1.063 90 S CB 0.539 63.791 63.200 0.086 0.000 0.881 90 S HN 0.105 nan 8.310 nan 0.000 0.493 91 Q N 1.954 121.781 119.800 0.045 0.000 2.246 91 Q HA 0.221 4.562 4.340 0.002 0.000 0.222 91 Q C -0.168 175.849 176.000 0.028 0.000 0.851 91 Q CA 0.160 55.982 55.803 0.031 0.000 0.945 91 Q CB 0.566 29.326 28.738 0.037 0.000 1.122 91 Q HN 0.753 nan 8.270 nan 0.000 0.508 92 Q N 1.433 121.254 119.800 0.035 0.000 2.333 92 Q HA 0.219 4.560 4.340 0.002 0.000 0.267 92 Q C -1.240 174.780 176.000 0.033 0.000 1.012 92 Q CA -0.283 55.536 55.803 0.028 0.000 0.824 92 Q CB 1.160 29.911 28.738 0.021 0.000 1.290 92 Q HN -0.119 nan 8.270 nan 0.000 0.449 93 D N 2.744 123.159 120.400 0.023 0.000 2.350 93 D HA 0.322 4.963 4.640 0.002 0.000 0.249 93 D C 0.183 176.499 176.300 0.028 0.000 1.119 93 D CA 0.284 54.299 54.000 0.025 0.000 0.886 93 D CB 1.283 42.092 40.800 0.016 0.000 1.195 93 D HN 0.728 nan 8.370 nan 0.000 0.437 94 G N 1.390 110.211 108.800 0.035 0.000 2.510 94 G HA2 0.275 4.236 3.960 0.002 0.000 0.280 94 G HA3 0.275 4.236 3.960 0.002 0.000 0.280 94 G C -1.297 173.621 174.900 0.029 0.000 1.386 94 G CA -0.546 44.575 45.100 0.034 0.000 1.047 94 G HN 0.341 nan 8.290 nan 0.000 0.527 95 P HA 0.153 nan 4.420 nan 0.000 0.239 95 P C 0.397 177.712 177.300 0.026 0.000 1.188 95 P CA -0.027 63.090 63.100 0.029 0.000 0.794 95 P CB 0.167 31.888 31.700 0.034 0.000 0.937 96 C N 0.948 120.265 119.300 0.028 0.000 2.563 96 C HA 0.572 5.033 4.460 0.002 0.000 0.358 96 C C 1.092 176.092 174.990 0.017 0.000 1.336 96 C CA 0.216 59.248 59.018 0.023 0.000 2.454 96 C CB 0.614 28.371 27.740 0.027 0.000 2.448 96 C HN 0.411 nan 8.230 nan 0.000 0.670 97 T N -2.516 112.045 114.554 0.012 0.000 2.792 97 T HA 0.405 4.756 4.350 0.002 0.000 0.303 97 T C -2.597 172.105 174.700 0.004 0.000 1.310 97 T CA -0.953 61.151 62.100 0.007 0.000 1.007 97 T CB 1.204 70.075 68.868 0.005 0.000 1.335 97 T HN 0.263 nan 8.240 nan 0.000 0.504 98 P HA 0.038 nan 4.420 nan 0.000 0.220 98 P C 1.517 178.817 177.300 -0.000 0.000 1.148 98 P CA 0.532 63.632 63.100 -0.001 0.000 0.803 98 P CB 0.119 31.817 31.700 -0.004 0.000 0.782 99 R N 0.218 120.718 120.500 0.000 0.000 2.092 99 R HA -0.066 4.275 4.340 0.002 0.000 0.231 99 R C 0.481 176.781 176.300 0.001 0.000 1.119 99 R CA 1.005 57.106 56.100 0.000 0.000 0.970 99 R CB 0.133 30.433 30.300 0.001 0.000 0.864 99 R HN 0.084 nan 8.270 nan 0.000 0.440 100 R N -0.029 120.473 120.500 0.003 0.000 2.561 100 R HA 0.124 4.466 4.340 0.002 0.000 0.266 100 R C -1.740 174.564 176.300 0.008 0.000 1.091 100 R CA -0.707 55.395 56.100 0.004 0.000 0.927 100 R CB 0.004 30.307 30.300 0.005 0.000 1.240 100 R HN 0.102 nan 8.270 nan 0.000 0.449 101 C N 4.387 123.691 119.300 0.007 0.000 2.415 101 C HA 0.536 4.997 4.460 0.002 0.000 0.369 101 C C 0.822 175.824 174.990 0.020 0.000 1.279 101 C CA -0.597 58.428 59.018 0.013 0.000 1.886 101 C CB -0.971 26.772 27.740 0.005 0.000 2.468 101 C HN 0.776 nan 8.230 nan 0.000 0.553 102 L N 5.833 127.074 121.223 0.029 0.000 3.110 102 L HA 0.286 4.627 4.340 0.002 0.000 0.266 102 L C 2.082 178.984 176.870 0.053 0.000 1.257 102 L CA 0.234 55.096 54.840 0.037 0.000 1.038 102 L CB -0.139 41.941 42.059 0.034 0.000 1.395 102 L HN 1.018 nan 8.230 nan 0.000 0.566 103 G N 0.382 109.216 108.800 0.055 0.000 2.479 103 G HA2 -0.276 3.685 3.960 0.002 0.000 0.220 103 G HA3 -0.276 3.685 3.960 0.002 0.000 0.220 103 G C 1.618 176.586 174.900 0.113 0.000 1.115 103 G CA 1.213 46.359 45.100 0.076 0.000 0.757 103 G HN 0.514 nan 8.290 nan 0.000 0.560 104 S N -0.621 115.143 115.700 0.107 0.000 2.558 104 S HA 0.288 4.759 4.470 0.002 0.000 0.217 104 S C 0.790 175.479 174.600 0.149 0.000 0.975 104 S CA -0.467 57.818 58.200 0.142 0.000 0.912 104 S CB -0.056 63.208 63.200 0.108 0.000 0.776 104 S HN -0.007 nan 8.310 nan 0.000 0.526 105 L N 1.865 123.157 121.223 0.114 0.000 2.453 105 L HA 0.309 4.651 4.340 0.002 0.000 0.272 105 L C 1.557 178.517 176.870 0.149 0.000 1.182 105 L CA 0.389 55.293 54.840 0.106 0.000 0.858 105 L CB 0.182 42.283 42.059 0.071 0.000 1.120 105 L HN 0.265 nan 8.230 nan 0.000 0.474 106 M N 2.552 122.247 119.600 0.158 0.000 2.236 106 M HA 0.085 4.566 4.480 0.002 0.000 0.266 106 M C -0.126 176.245 176.300 0.117 0.000 1.070 106 M CA 1.432 56.860 55.300 0.214 0.000 1.137 106 M CB 0.389 33.117 32.600 0.213 0.000 1.378 106 M HN 0.383 nan 8.290 nan 0.000 0.426 107 L N -0.590 120.660 121.223 0.046 0.000 2.333 107 L HA 0.520 4.861 4.340 0.002 0.000 0.263 107 L C -2.279 174.623 176.870 0.054 0.000 1.014 107 L CA -2.329 52.521 54.840 0.017 0.000 0.820 107 L CB 1.045 43.040 42.059 -0.106 0.000 1.352 107 L HN -0.099 nan 8.230 nan 0.000 0.421 108 P HA 0.237 nan 4.420 nan 0.000 0.271 108 P C -0.615 176.702 177.300 0.028 0.000 1.218 108 P CA -0.569 62.564 63.100 0.056 0.000 0.780 108 P CB 0.620 32.359 31.700 0.066 0.000 0.901 120 P HA 0.360 nan 4.420 nan 0.000 0.284 120 P C -2.425 174.878 177.300 0.005 0.000 1.253 120 P CA -0.995 62.103 63.100 -0.004 0.000 0.800 120 P CB 0.733 32.428 31.700 -0.008 0.000 0.961 121 P HA -0.008 nan 4.420 nan 0.000 0.263 121 P C 0.850 178.158 177.300 0.014 0.000 1.195 121 P CA -0.029 63.076 63.100 0.009 0.000 0.762 121 P CB 0.653 32.358 31.700 0.007 0.000 0.799 122 A N 4.518 127.347 122.820 0.016 0.000 1.915 122 A HA -0.275 4.046 4.320 0.002 0.000 0.220 122 A C 2.102 179.696 177.584 0.016 0.000 1.198 122 A CA 1.975 54.024 52.037 0.020 0.000 0.647 122 A CB -1.101 17.909 19.000 0.017 0.000 0.825 122 A HN 0.667 nan 8.150 nan 0.000 0.456 123 E N -1.128 119.079 120.200 0.011 0.000 2.038 123 E HA -0.288 4.063 4.350 0.002 0.000 0.195 123 E C 2.348 178.956 176.600 0.014 0.000 1.000 123 E CA 1.480 57.886 56.400 0.009 0.000 0.803 123 E CB -0.227 29.477 29.700 0.007 0.000 0.750 123 E HN 0.812 nan 8.360 nan 0.000 0.448 124 Q N 0.570 120.379 119.800 0.016 0.000 2.030 124 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 124 Q C 2.401 178.419 176.000 0.030 0.000 0.986 124 Q CA 1.345 57.160 55.803 0.020 0.000 0.843 124 Q CB -0.131 28.616 28.738 0.016 0.000 0.904 124 Q HN 0.195 nan 8.270 nan 0.000 0.420 125 L N 0.682 121.927 121.223 0.036 0.000 2.012 125 L HA -0.189 4.153 4.340 0.002 0.000 0.210 125 L C 2.220 179.124 176.870 0.057 0.000 1.073 125 L CA 1.618 56.495 54.840 0.062 0.000 0.748 125 L CB -0.935 41.169 42.059 0.075 0.000 0.891 125 L HN 0.385 nan 8.230 nan 0.000 0.431 126 L N -0.491 120.744 121.223 0.021 0.000 2.079 126 L HA -0.192 4.149 4.340 0.002 0.000 0.210 126 L C 2.758 179.626 176.870 -0.003 0.000 1.081 126 L CA 2.130 56.958 54.840 -0.019 0.000 0.752 126 L CB -0.854 41.192 42.059 -0.021 0.000 0.896 126 L HN 0.642 nan 8.230 nan 0.000 0.433 127 S N -1.728 113.983 115.700 0.019 0.000 2.368 127 S HA -0.234 4.237 4.470 0.002 0.000 0.224 127 S C 1.885 176.521 174.600 0.061 0.000 1.029 127 S CA 1.098 59.318 58.200 0.032 0.000 0.988 127 S CB -0.642 62.575 63.200 0.029 0.000 0.838 127 S HN 0.636 nan 8.310 nan 0.000 0.462 128 Q N 1.252 121.097 119.800 0.075 0.000 2.079 128 Q HA 0.058 4.399 4.340 0.002 0.000 0.200 128 Q C 2.638 178.744 176.000 0.177 0.000 0.974 128 Q CA 1.401 57.273 55.803 0.115 0.000 0.840 128 Q CB -0.546 28.251 28.738 0.099 0.000 0.898 128 Q HN 0.762 nan 8.270 nan 0.000 0.430 129 A N 1.445 124.348 122.820 0.138 0.000 1.858 129 A HA -0.204 4.117 4.320 0.002 0.000 0.216 129 A C 2.021 179.676 177.584 0.118 0.000 1.190 129 A CA 1.346 53.456 52.037 0.121 0.000 0.617 129 A CB -0.436 18.381 19.000 -0.304 0.000 0.827 129 A HN 0.214 nan 8.150 nan 0.000 0.443 130 R N -0.453 120.074 120.500 0.046 0.000 2.083 130 R HA -0.196 4.145 4.340 0.002 0.000 0.237 130 R C 2.059 178.433 176.300 0.122 0.000 1.137 130 R CA 1.765 57.904 56.100 0.065 0.000 0.951 130 R CB -0.626 29.692 30.300 0.029 0.000 0.851 130 R HN 0.731 nan 8.270 nan 0.000 0.434 131 D N 0.184 120.663 120.400 0.131 0.000 2.104 131 D HA -0.218 4.423 4.640 0.002 0.000 0.194 131 D C 1.694 178.104 176.300 0.183 0.000 0.994 131 D CA 1.104 55.189 54.000 0.143 0.000 0.830 131 D CB -0.085 40.797 40.800 0.137 0.000 0.959 131 D HN 0.171 nan 8.370 nan 0.000 0.452 132 F N 0.813 120.849 119.950 0.143 0.000 2.113 132 F HA -0.074 4.454 4.527 0.002 0.000 0.297 132 F C 1.960 177.893 175.800 0.222 0.000 1.103 132 F CA 1.032 59.150 58.000 0.197 0.000 1.248 132 F CB -0.296 38.825 39.000 0.202 0.000 0.999 132 F HN -0.016 nan 8.300 nan 0.000 0.475 133 I N 1.110 121.654 120.570 -0.044 0.000 2.264 133 I HA -0.310 3.862 4.170 0.002 0.000 0.248 133 I C 1.944 178.040 176.117 -0.036 0.000 1.111 133 I CA 1.205 62.473 61.300 -0.054 0.000 1.382 133 I CB -1.625 36.489 38.000 0.189 0.000 1.060 133 I HN 0.265 nan 8.210 nan 0.000 0.418 134 N N 0.760 119.487 118.700 0.045 0.000 2.188 134 N HA -0.171 4.570 4.740 0.002 0.000 0.184 134 N C 1.847 177.290 175.510 -0.112 0.000 1.018 134 N CA 1.013 54.088 53.050 0.042 0.000 0.858 134 N CB -0.261 38.306 38.487 0.133 0.000 0.989 134 N HN 0.501 nan 8.380 nan 0.000 0.426 135 Q N -0.573 119.163 119.800 -0.108 0.000 2.050 135 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 135 Q C 1.772 177.494 176.000 -0.462 0.000 0.980 135 Q CA 1.202 56.951 55.803 -0.090 0.000 0.840 135 Q CB -0.257 28.585 28.738 0.174 0.000 0.898 135 Q HN 0.435 nan 8.270 nan 0.000 0.424 136 Y N 0.142 119.921 120.300 -0.868 0.000 2.097 136 Y HA -0.315 4.236 4.550 0.002 0.000 0.282 136 Y C 1.740 177.053 175.900 -0.978 0.000 1.152 136 Y CA 1.728 59.037 58.100 -1.318 0.000 1.136 136 Y CB -0.542 37.264 38.460 -1.090 0.000 0.975 136 Y HN 0.100 nan 8.280 nan 0.000 0.498 137 Y N -0.252 119.558 120.300 -0.816 0.000 2.293 137 Y HA -0.197 4.354 4.550 0.002 0.000 0.291 137 Y C 2.729 178.276 175.900 -0.590 0.000 1.137 137 Y CA 1.586 59.210 58.100 -0.793 0.000 1.202 137 Y CB -0.455 37.472 38.460 -0.888 0.000 0.990 137 Y HN 0.100 nan 8.280 nan 0.000 0.537 138 S N -0.581 114.899 115.700 -0.367 0.000 2.368 138 S HA -0.241 4.230 4.470 0.002 0.000 0.225 138 S C 2.294 176.719 174.600 -0.292 0.000 1.030 138 S CA 1.331 59.394 58.200 -0.228 0.000 0.999 138 S CB -0.715 62.404 63.200 -0.136 0.000 0.844 138 S HN 0.643 nan 8.310 nan 0.000 0.459 139 S N 2.889 118.299 115.700 -0.483 0.000 2.374 139 S HA -0.134 4.337 4.470 0.002 0.000 0.227 139 S C 1.661 176.023 174.600 -0.397 0.000 1.037 139 S CA 1.436 59.373 58.200 -0.439 0.000 1.024 139 S CB -0.883 61.813 63.200 -0.841 0.000 0.861 139 S HN 0.720 nan 8.310 nan 0.000 0.456 140 I N -2.202 118.025 120.570 -0.571 0.000 3.861 140 I HA 0.410 4.581 4.170 0.002 0.000 0.329 140 I C 0.087 176.061 176.117 -0.238 0.000 1.321 140 I CA -0.508 60.550 61.300 -0.403 0.000 1.126 140 I CB -0.697 36.985 38.000 -0.530 0.000 1.018 140 I HN 0.058 nan 8.210 nan 0.000 0.407 141 K N 1.631 121.911 120.400 -0.200 0.000 3.035 141 K HA -0.185 4.136 4.320 0.002 0.000 0.262 141 K C 0.325 176.881 176.600 -0.073 0.000 1.024 141 K CA 0.688 56.908 56.287 -0.111 0.000 0.748 141 K CB -1.453 31.000 32.500 -0.079 0.000 1.247 141 K HN 0.570 nan 8.250 nan 0.000 0.482 142 R N 0.172 120.633 120.500 -0.065 0.000 2.659 142 R HA 0.105 4.447 4.340 0.002 0.000 0.418 142 R C -0.044 176.301 176.300 0.076 0.000 1.076 142 R CA -0.148 55.969 56.100 0.029 0.000 1.093 142 R CB 1.137 31.492 30.300 0.093 0.000 1.400 142 R HN 0.185 nan 8.270 nan 0.000 0.583 143 S N -0.793 114.924 115.700 0.028 0.000 2.573 143 S HA 0.208 4.679 4.470 0.002 0.000 0.277 143 S C 1.546 176.240 174.600 0.157 0.000 1.346 143 S CA 1.360 59.620 58.200 0.101 0.000 1.034 143 S CB 0.729 63.959 63.200 0.049 0.000 0.879 143 S HN 0.654 nan 8.310 nan 0.000 0.528 144 G N 2.298 111.280 108.800 0.304 0.000 2.382 144 G HA2 -0.369 3.593 3.960 0.002 0.000 0.259 144 G HA3 -0.369 3.593 3.960 0.002 0.000 0.259 144 G C 0.577 175.458 174.900 -0.031 0.000 1.009 144 G CA 1.229 46.346 45.100 0.028 0.000 0.625 144 G HN 1.899 nan 8.290 nan 0.000 0.541 145 S N -0.301 115.400 115.700 0.003 0.000 2.586 145 S HA 0.100 4.571 4.470 0.002 0.000 0.256 145 S C 1.401 175.955 174.600 -0.076 0.000 1.392 145 S CA 1.209 59.392 58.200 -0.028 0.000 0.983 145 S CB 0.592 63.791 63.200 -0.000 0.000 0.897 145 S HN 0.842 nan 8.310 nan 0.000 0.566 146 Q N 0.583 120.349 119.800 -0.057 0.000 2.123 146 Q HA -0.030 4.312 4.340 0.002 0.000 0.199 146 Q C 2.280 178.230 176.000 -0.085 0.000 0.966 146 Q CA 1.197 56.961 55.803 -0.065 0.000 0.845 146 Q CB -0.773 27.945 28.738 -0.033 0.000 0.907 146 Q HN 0.917 nan 8.270 nan 0.000 0.439 147 A N 0.162 122.943 122.820 -0.065 0.000 1.972 147 A HA -0.251 4.070 4.320 0.002 0.000 0.219 147 A C 1.855 179.241 177.584 -0.330 0.000 1.169 147 A CA 1.723 53.731 52.037 -0.049 0.000 0.635 147 A CB -0.981 18.100 19.000 0.134 0.000 0.810 147 A HN 0.710 nan 8.150 nan 0.000 0.446 148 H N -0.741 117.849 119.070 -0.800 0.000 2.299 148 H HA -0.094 4.463 4.556 0.002 0.000 0.302 148 H C 2.126 177.153 175.328 -0.501 0.000 1.078 148 H CA 1.332 56.656 56.048 -1.206 0.000 1.323 148 H CB 0.063 29.285 29.762 -0.902 0.000 1.381 148 H HN 0.609 nan 8.280 nan 0.000 0.498 149 E N 0.511 120.533 120.200 -0.297 0.000 2.038 149 E HA -0.211 4.141 4.350 0.002 0.000 0.195 149 E C 2.253 178.770 176.600 -0.138 0.000 1.000 149 E CA 1.299 57.553 56.400 -0.242 0.000 0.803 149 E CB -0.040 29.555 29.700 -0.174 0.000 0.750 149 E HN 0.596 nan 8.360 nan 0.000 0.448 150 E N 0.309 120.450 120.200 -0.098 0.000 2.049 150 E HA -0.260 4.091 4.350 0.002 0.000 0.198 150 E C 2.207 178.807 176.600 -0.001 0.000 1.007 150 E CA 1.126 57.504 56.400 -0.037 0.000 0.809 150 E CB -0.061 29.633 29.700 -0.010 0.000 0.749 150 E HN -0.049 nan 8.360 nan 0.000 0.450 151 R N 1.054 121.567 120.500 0.022 0.000 2.091 151 R HA -0.122 4.219 4.340 0.002 0.000 0.238 151 R C 2.227 178.573 176.300 0.077 0.000 1.136 151 R CA 1.254 57.420 56.100 0.111 0.000 0.959 151 R CB -0.698 29.766 30.300 0.274 0.000 0.856 151 R HN 0.172 nan 8.270 nan 0.000 0.437 152 L N 0.058 121.303 121.223 0.038 0.000 2.042 152 L HA -0.225 4.117 4.340 0.002 0.000 0.210 152 L C 2.628 179.481 176.870 -0.028 0.000 1.076 152 L CA 1.733 56.572 54.840 -0.000 0.000 0.749 152 L CB -0.443 41.582 42.059 -0.057 0.000 0.893 152 L HN 0.353 nan 8.230 nan 0.000 0.432 153 Q N -0.261 119.521 119.800 -0.030 0.000 2.061 153 Q HA -0.250 4.091 4.340 0.002 0.000 0.204 153 Q C 2.148 178.146 176.000 -0.004 0.000 0.984 153 Q CA 1.838 57.628 55.803 -0.023 0.000 0.846 153 Q CB -0.065 28.660 28.738 -0.021 0.000 0.902 153 Q HN 0.515 nan 8.270 nan 0.000 0.421 154 E N -0.323 119.888 120.200 0.018 0.000 2.038 154 E HA -0.206 4.146 4.350 0.002 0.000 0.195 154 E C 2.090 178.713 176.600 0.038 0.000 1.000 154 E CA 1.596 58.022 56.400 0.044 0.000 0.803 154 E CB -0.098 29.647 29.700 0.075 0.000 0.750 154 E HN 0.152 nan 8.360 nan 0.000 0.448 155 V N 1.609 121.520 119.914 -0.006 0.000 2.343 155 V HA -0.241 3.880 4.120 0.002 0.000 0.247 155 V C 2.376 178.404 176.094 -0.110 0.000 1.051 155 V CA 1.697 63.922 62.300 -0.125 0.000 1.036 155 V CB -0.438 31.184 31.823 -0.334 0.000 0.654 155 V HN 0.251 nan 8.190 nan 0.000 0.451 156 E N 0.113 120.267 120.200 -0.076 0.000 2.051 156 E HA -0.230 4.122 4.350 0.002 0.000 0.192 156 E C 2.362 178.955 176.600 -0.012 0.000 0.991 156 E CA 1.575 57.945 56.400 -0.050 0.000 0.799 156 E CB -0.238 29.437 29.700 -0.040 0.000 0.748 156 E HN 0.539 nan 8.360 nan 0.000 0.449 157 A N 1.116 123.938 122.820 0.004 0.000 1.908 157 A HA -0.243 4.078 4.320 0.002 0.000 0.218 157 A C 2.065 179.675 177.584 0.044 0.000 1.181 157 A CA 1.914 53.964 52.037 0.023 0.000 0.627 157 A CB -0.553 18.463 19.000 0.028 0.000 0.818 157 A HN 0.310 nan 8.150 nan 0.000 0.445 158 E N -0.609 119.631 120.200 0.067 0.000 2.106 158 E HA -0.089 4.262 4.350 0.002 0.000 0.192 158 E C 1.897 178.561 176.600 0.106 0.000 0.984 158 E CA 1.107 57.573 56.400 0.111 0.000 0.806 158 E CB -0.042 29.769 29.700 0.185 0.000 0.750 158 E HN 0.350 nan 8.360 nan 0.000 0.458 159 V N 0.939 120.901 119.914 0.079 0.000 2.307 159 V HA -0.222 3.899 4.120 0.002 0.000 0.245 159 V C 2.361 178.484 176.094 0.048 0.000 1.045 159 V CA 1.680 64.023 62.300 0.073 0.000 1.024 159 V CB -0.616 31.228 31.823 0.035 0.000 0.651 159 V HN 0.389 nan 8.190 nan 0.000 0.449 160 A N -0.251 122.588 122.820 0.031 0.000 1.908 160 A HA -0.219 4.102 4.320 0.002 0.000 0.218 160 A C 2.458 180.061 177.584 0.031 0.000 1.181 160 A CA 2.513 54.564 52.037 0.024 0.000 0.627 160 A CB -0.612 18.397 19.000 0.016 0.000 0.818 160 A HN 0.530 nan 8.150 nan 0.000 0.445 161 S N -1.262 114.462 115.700 0.040 0.000 2.406 161 S HA -0.054 4.417 4.470 0.002 0.000 0.224 161 S C 1.967 176.596 174.600 0.048 0.000 1.030 161 S CA 1.629 59.853 58.200 0.041 0.000 0.958 161 S CB -0.163 63.064 63.200 0.045 0.000 0.811 161 S HN 0.895 nan 8.310 nan 0.000 0.489 162 T N -2.705 111.887 114.554 0.062 0.000 2.985 162 T HA 0.462 4.813 4.350 0.002 0.000 0.254 162 T C 1.427 176.162 174.700 0.059 0.000 1.021 162 T CA 0.860 63.001 62.100 0.067 0.000 0.957 162 T CB 0.497 69.423 68.868 0.097 0.000 1.047 162 T HN 0.526 nan 8.240 nan 0.000 0.511 163 G N 0.318 109.152 108.800 0.057 0.000 2.179 163 G HA2 -0.171 3.790 3.960 0.002 0.000 0.260 163 G HA3 -0.171 3.790 3.960 0.002 0.000 0.260 163 G C 0.180 175.113 174.900 0.055 0.000 0.977 163 G CA 0.593 45.721 45.100 0.047 0.000 0.641 163 G HN 1.078 nan 8.290 nan 0.000 0.533 164 T N -1.526 113.075 114.554 0.079 0.000 2.665 164 T HA 0.707 5.058 4.350 0.002 0.000 0.303 164 T C -1.062 173.733 174.700 0.159 0.000 1.334 164 T CA 0.420 62.562 62.100 0.071 0.000 1.011 164 T CB 1.420 70.249 68.868 -0.066 0.000 1.573 164 T HN 1.563 nan 8.240 nan 0.000 0.492 165 Y N -0.849 119.347 120.300 -0.174 0.000 2.840 165 Y HA 0.848 5.400 4.550 0.002 0.000 0.324 165 Y C -1.571 174.055 175.900 -0.457 0.000 1.378 165 Y CA -1.220 56.804 58.100 -0.127 0.000 1.077 165 Y CB 0.890 39.348 38.460 -0.003 0.000 1.361 165 Y HN 0.776 nan 8.280 nan 0.000 0.459 166 H N 0.409 119.499 119.070 0.033 0.000 2.768 166 H HA 0.633 5.190 4.556 0.002 0.000 0.371 166 H C -1.121 174.248 175.328 0.069 0.000 1.151 166 H CA -0.792 55.214 56.048 -0.070 0.000 1.165 166 H CB 2.034 31.804 29.762 0.014 0.000 1.722 166 H HN 0.686 nan 8.280 nan 0.000 0.543 167 L N 2.065 123.340 121.223 0.087 0.000 2.399 167 L HA 0.491 4.833 4.340 0.002 0.000 0.266 167 L C 0.526 177.463 176.870 0.112 0.000 1.114 167 L CA -0.677 54.250 54.840 0.145 0.000 0.804 167 L CB 0.806 42.913 42.059 0.079 0.000 1.146 167 L HN 0.424 nan 8.230 nan 0.000 0.451 168 R N 0.683 121.227 120.500 0.074 0.000 2.500 168 R HA 0.083 4.424 4.340 0.002 0.000 0.275 168 R C 0.894 177.178 176.300 -0.026 0.000 1.051 168 R CA -0.492 55.622 56.100 0.023 0.000 1.088 168 R CB 1.145 31.445 30.300 0.000 0.000 1.063 168 R HN 0.644 nan 8.270 nan 0.000 0.511 169 E N 1.169 121.354 120.200 -0.026 0.000 2.097 169 E HA -0.258 4.093 4.350 0.002 0.000 0.196 169 E C 1.494 178.063 176.600 -0.051 0.000 1.000 169 E CA 2.227 58.600 56.400 -0.045 0.000 0.804 169 E CB 0.113 29.794 29.700 -0.032 0.000 0.740 169 E HN 0.683 nan 8.360 nan 0.000 0.454 170 S N 0.157 115.823 115.700 -0.056 0.000 2.382 170 S HA -0.218 4.253 4.470 0.002 0.000 0.228 170 S C 1.764 176.296 174.600 -0.112 0.000 1.027 170 S CA 1.413 59.590 58.200 -0.039 0.000 0.991 170 S CB -0.369 62.831 63.200 -0.001 0.000 0.823 170 S HN 0.378 nan 8.310 nan 0.000 0.469 171 E N 1.018 121.027 120.200 -0.319 0.000 2.072 171 E HA -0.007 4.344 4.350 0.002 0.000 0.190 171 E C 2.059 178.768 176.600 0.182 0.000 0.982 171 E CA 0.968 57.212 56.400 -0.261 0.000 0.803 171 E CB -0.353 29.236 29.700 -0.185 0.000 0.755 171 E HN 0.419 nan 8.360 nan 0.000 0.453 172 L N 0.971 122.203 121.223 0.015 0.000 2.042 172 L HA -0.178 4.163 4.340 0.002 0.000 0.210 172 L C 2.197 179.037 176.870 -0.051 0.000 1.076 172 L CA 1.353 56.136 54.840 -0.094 0.000 0.749 172 L CB -0.221 41.721 42.059 -0.194 0.000 0.893 172 L HN -0.044 nan 8.230 nan 0.000 0.432 173 V N -0.632 119.287 119.914 0.010 0.000 2.295 173 V HA -0.310 3.811 4.120 0.002 0.000 0.246 173 V C 2.289 178.470 176.094 0.145 0.000 1.049 173 V CA 2.146 64.469 62.300 0.037 0.000 1.024 173 V CB -0.909 30.941 31.823 0.044 0.000 0.648 173 V HN 0.568 nan 8.190 nan 0.000 0.447 174 F N 2.070 122.101 119.950 0.135 0.000 2.102 174 F HA -0.037 4.491 4.527 0.002 0.000 0.298 174 F C 2.186 178.137 175.800 0.251 0.000 1.105 174 F CA 1.723 59.863 58.000 0.233 0.000 1.239 174 F CB -0.940 38.275 39.000 0.359 0.000 0.991 174 F HN 0.127 nan 8.300 nan 0.000 0.474 175 G N -0.178 108.751 108.800 0.216 0.000 2.440 175 G HA2 -0.241 3.721 3.960 0.002 0.000 0.218 175 G HA3 -0.241 3.721 3.960 0.002 0.000 0.218 175 G C 1.810 176.584 174.900 -0.210 0.000 1.154 175 G CA 0.899 45.996 45.100 -0.005 0.000 0.767 175 G HN 0.645 nan 8.290 nan 0.000 0.552 176 A N 0.768 123.490 122.820 -0.163 0.000 1.898 176 A HA 0.033 4.354 4.320 0.002 0.000 0.216 176 A C 2.302 179.886 177.584 -0.001 0.000 1.181 176 A CA 1.912 53.860 52.037 -0.148 0.000 0.620 176 A CB -0.344 18.602 19.000 -0.091 0.000 0.819 176 A HN 0.369 nan 8.150 nan 0.000 0.442 177 K N -0.640 119.794 120.400 0.055 0.000 2.097 177 K HA -0.151 4.170 4.320 0.002 0.000 0.206 177 K C 2.293 178.951 176.600 0.097 0.000 1.049 177 K CA 1.413 57.838 56.287 0.230 0.000 0.933 177 K CB -0.124 32.550 32.500 0.290 0.000 0.717 177 K HN 0.410 nan 8.250 nan 0.000 0.442 178 Q N 0.054 119.722 119.800 -0.221 0.000 2.079 178 Q HA -0.066 4.275 4.340 0.002 0.000 0.200 178 Q C 2.217 178.076 176.000 -0.235 0.000 0.974 178 Q CA 1.433 57.014 55.803 -0.369 0.000 0.840 178 Q CB -0.289 28.122 28.738 -0.543 0.000 0.898 178 Q HN 0.320 nan 8.270 nan 0.000 0.430 179 A N 0.401 123.088 122.820 -0.221 0.000 1.940 179 A HA -0.192 4.129 4.320 0.002 0.000 0.219 179 A C 1.822 179.453 177.584 0.077 0.000 1.176 179 A CA 1.446 53.318 52.037 -0.275 0.000 0.631 179 A CB -0.930 17.558 19.000 -0.853 0.000 0.814 179 A HN 0.530 nan 8.150 nan 0.000 0.446 180 W N 0.883 122.201 121.300 0.030 0.000 2.378 180 W HA -0.124 4.537 4.660 0.002 0.000 0.313 180 W C 2.359 178.831 176.519 -0.079 0.000 1.197 180 W CA 1.548 58.931 57.345 0.063 0.000 1.304 180 W CB -0.778 28.715 29.460 0.055 0.000 1.148 180 W HN 0.366 nan 8.180 nan 0.000 0.494 181 R N 0.364 120.764 120.500 -0.166 0.000 2.117 181 R HA -0.197 4.144 4.340 0.002 0.000 0.243 181 R C 1.553 177.677 176.300 -0.293 0.000 1.143 181 R CA 1.896 57.674 56.100 -0.536 0.000 0.968 181 R CB -0.583 29.065 30.300 -1.086 0.000 0.863 181 R HN 0.126 nan 8.270 nan 0.000 0.444 182 N N 0.291 118.878 118.700 -0.187 0.000 2.467 182 N HA 0.014 4.755 4.740 0.002 0.000 0.184 182 N C -0.322 175.136 175.510 -0.087 0.000 1.106 182 N CA 0.643 53.610 53.050 -0.138 0.000 0.892 182 N CB 0.409 38.819 38.487 -0.128 0.000 0.969 182 N HN 0.169 nan 8.380 nan 0.000 0.454 183 A N 2.215 125.030 122.820 -0.008 0.000 2.473 183 A HA 0.226 4.547 4.320 0.002 0.000 0.282 183 A C -1.229 176.322 177.584 -0.056 0.000 1.163 183 A CA -0.937 51.091 52.037 -0.015 0.000 0.827 183 A CB 0.309 19.341 19.000 0.053 0.000 1.098 183 A HN 0.005 nan 8.150 nan 0.000 0.515 184 P HA -0.127 nan 4.420 nan 0.000 0.219 184 P C 1.106 178.340 177.300 -0.109 0.000 1.146 184 P CA 1.153 64.181 63.100 -0.120 0.000 0.808 184 P CB 0.150 31.741 31.700 -0.181 0.000 0.779 185 R N -2.060 118.336 120.500 -0.174 0.000 2.310 185 R HA 0.124 4.465 4.340 0.002 0.000 0.202 185 R C 0.347 176.650 176.300 0.005 0.000 0.933 185 R CA -0.099 55.920 56.100 -0.135 0.000 1.054 185 R CB -0.480 29.505 30.300 -0.524 0.000 0.985 185 R HN 0.181 nan 8.270 nan 0.000 0.489 186 C N 0.577 119.862 119.300 -0.025 0.000 2.303 186 C HA 0.215 4.676 4.460 0.002 0.000 0.341 186 C C 1.806 176.747 174.990 -0.082 0.000 1.244 186 C CA -0.648 58.382 59.018 0.020 0.000 1.765 186 C CB 0.554 28.372 27.740 0.130 0.000 2.379 186 C HN 0.274 nan 8.230 nan 0.000 0.530 187 V N 6.054 125.881 119.914 -0.144 0.000 3.623 187 V HA 0.241 4.362 4.120 0.002 0.000 0.271 187 V C 1.686 177.809 176.094 0.049 0.000 1.248 187 V CA 1.851 63.972 62.300 -0.298 0.000 1.156 187 V CB -0.072 31.583 31.823 -0.280 0.000 0.870 187 V HN 1.070 nan 8.190 nan 0.000 0.453 188 G N -0.575 108.277 108.800 0.087 0.000 3.523 188 G HA2 0.077 4.038 3.960 0.002 0.000 0.270 188 G HA3 0.077 4.038 3.960 0.002 0.000 0.270 188 G C 1.179 176.116 174.900 0.062 0.000 1.134 188 G CA -0.353 44.812 45.100 0.108 0.000 0.825 188 G HN 0.428 nan 8.290 nan 0.000 0.534 189 R N -0.231 120.219 120.500 -0.084 0.000 2.328 189 R HA 0.114 4.455 4.340 0.002 0.000 0.207 189 R C 2.009 177.886 176.300 -0.706 0.000 1.056 189 R CA 0.171 55.928 56.100 -0.573 0.000 1.016 189 R CB -0.148 29.773 30.300 -0.632 0.000 0.872 189 R HN 0.453 nan 8.270 nan 0.000 0.471 190 I N 0.928 121.259 120.570 -0.397 0.000 2.567 190 I HA -0.258 3.913 4.170 0.002 0.000 0.257 190 I C 1.406 177.447 176.117 -0.126 0.000 1.184 190 I CA 1.294 62.537 61.300 -0.095 0.000 1.451 190 I CB 0.170 38.212 38.000 0.070 0.000 1.089 190 I HN 0.179 nan 8.210 nan 0.000 0.441 191 Q N 0.478 120.141 119.800 -0.228 0.000 2.403 191 Q HA -0.121 4.220 4.340 0.002 0.000 0.203 191 Q C 1.658 177.262 176.000 -0.660 0.000 0.932 191 Q CA 0.562 56.226 55.803 -0.233 0.000 0.945 191 Q CB -0.301 28.460 28.738 0.039 0.000 1.045 191 Q HN 0.802 nan 8.270 nan 0.000 0.511 192 W N 0.349 120.910 121.300 -1.233 0.000 2.296 192 W HA -0.186 4.475 4.660 0.002 0.000 0.296 192 W C 1.188 177.403 176.519 -0.508 0.000 1.220 192 W CA 1.278 57.751 57.345 -1.454 0.000 1.223 192 W CB -1.314 27.509 29.460 -1.063 0.000 1.139 192 W HN 0.097 nan 8.180 nan 0.000 0.534 193 G N 1.110 109.236 108.800 -1.123 0.000 2.650 193 G HA2 -0.184 3.777 3.960 0.002 0.000 0.214 193 G HA3 -0.184 3.777 3.960 0.002 0.000 0.214 193 G C 0.962 175.662 174.900 -0.333 0.000 1.136 193 G CA 0.138 44.678 45.100 -0.934 0.000 0.789 193 G HN 0.283 nan 8.290 nan 0.000 0.536 194 K N 0.310 120.615 120.400 -0.159 0.000 2.385 194 K HA 0.469 4.791 4.320 0.002 0.000 0.229 194 K C -1.438 175.275 176.600 0.189 0.000 1.089 194 K CA -0.666 55.634 56.287 0.022 0.000 1.060 194 K CB 0.116 32.651 32.500 0.058 0.000 1.698 194 K HN 0.084 nan 8.250 nan 0.000 0.469 195 L N 2.775 124.098 121.223 0.167 0.000 2.376 195 L HA 0.346 4.687 4.340 0.002 0.000 0.275 195 L C -1.052 175.817 176.870 -0.002 0.000 0.987 195 L CA -0.414 54.537 54.840 0.184 0.000 0.828 195 L CB 1.811 44.063 42.059 0.322 0.000 1.249 195 L HN 0.373 nan 8.230 nan 0.000 0.409 196 Q N 3.549 123.287 119.800 -0.102 0.000 2.307 196 Q HA 0.438 4.779 4.340 0.002 0.000 0.259 196 Q C -1.522 174.129 176.000 -0.581 0.000 0.998 196 Q CA -0.013 55.545 55.803 -0.409 0.000 0.923 196 Q CB 1.053 29.420 28.738 -0.617 0.000 1.196 196 Q HN 0.536 nan 8.270 nan 0.000 0.416 197 V N 6.472 126.068 119.914 -0.530 0.000 2.350 197 V HA 0.378 4.499 4.120 0.002 0.000 0.276 197 V C -0.665 175.107 176.094 -0.536 0.000 1.028 197 V CA -0.507 61.541 62.300 -0.420 0.000 0.860 197 V CB 0.230 31.924 31.823 -0.215 0.000 0.990 197 V HN 0.634 nan 8.190 nan 0.000 0.453 198 F N 2.773 122.601 119.950 -0.204 0.000 2.405 198 F HA 0.371 4.899 4.527 0.002 0.000 0.355 198 F C 0.512 176.153 175.800 -0.265 0.000 1.121 198 F CA -1.030 56.847 58.000 -0.206 0.000 1.112 198 F CB 1.024 39.916 39.000 -0.180 0.000 1.126 198 F HN 0.416 nan 8.300 nan 0.000 0.481 199 D N 3.160 123.529 120.400 -0.052 0.000 2.365 199 D HA 0.384 5.025 4.640 0.002 0.000 0.237 199 D C 0.104 176.237 176.300 -0.279 0.000 1.190 199 D CA 0.080 53.976 54.000 -0.174 0.000 0.867 199 D CB 1.150 41.888 40.800 -0.103 0.000 1.050 199 D HN 0.615 nan 8.370 nan 0.000 0.491 200 A N 4.564 127.027 122.820 -0.596 0.000 2.637 200 A HA 0.163 4.484 4.320 0.002 0.000 0.293 200 A C 1.544 178.755 177.584 -0.622 0.000 1.216 200 A CA -0.395 50.974 52.037 -1.112 0.000 0.956 200 A CB 0.045 17.856 19.000 -1.982 0.000 1.174 200 A HN 0.549 nan 8.150 nan 0.000 0.525 201 R N 0.922 121.226 120.500 -0.325 0.000 2.316 201 R HA -0.052 4.289 4.340 0.002 0.000 0.202 201 R C -0.015 176.224 176.300 -0.102 0.000 1.029 201 R CA 1.100 57.098 56.100 -0.170 0.000 1.018 201 R CB 0.044 30.309 30.300 -0.058 0.000 0.888 201 R HN 0.618 nan 8.270 nan 0.000 0.471 202 D N -0.445 119.918 120.400 -0.062 0.000 2.722 202 D HA -0.006 4.635 4.640 0.002 0.000 0.239 202 D C -0.462 175.901 176.300 0.105 0.000 1.249 202 D CA -0.350 53.672 54.000 0.036 0.000 0.830 202 D CB -0.412 40.433 40.800 0.076 0.000 1.025 202 D HN -0.027 nan 8.370 nan 0.000 0.486 203 C N 1.336 120.662 119.300 0.043 0.000 2.295 203 C HA 0.556 5.017 4.460 0.002 0.000 0.331 203 C C 1.396 176.504 174.990 0.198 0.000 1.280 203 C CA -0.102 59.016 59.018 0.167 0.000 1.746 203 C CB 0.344 28.177 27.740 0.156 0.000 2.328 203 C HN 0.453 nan 8.230 nan 0.000 0.521 204 S N 2.614 118.487 115.700 0.288 0.000 2.701 204 S HA 0.333 4.804 4.470 0.002 0.000 0.242 204 S C 0.004 174.784 174.600 0.300 0.000 1.025 204 S CA 0.184 58.588 58.200 0.339 0.000 1.016 204 S CB -0.248 63.078 63.200 0.209 0.000 0.977 204 S HN 1.254 nan 8.310 nan 0.000 0.546 205 S N -0.555 115.323 115.700 0.297 0.000 2.565 205 S HA 0.802 5.273 4.470 0.002 0.000 0.269 205 S C 0.824 175.526 174.600 0.169 0.000 1.153 205 S CA -0.363 57.949 58.200 0.188 0.000 0.835 205 S CB 0.954 64.240 63.200 0.144 0.000 1.122 205 S HN 0.489 nan 8.310 nan 0.000 0.462 206 A N 0.987 123.873 122.820 0.111 0.000 1.908 206 A HA -0.135 4.186 4.320 0.002 0.000 0.218 206 A C 2.129 179.655 177.584 -0.097 0.000 1.181 206 A CA 2.380 54.448 52.037 0.052 0.000 0.627 206 A CB -1.292 17.827 19.000 0.200 0.000 0.818 206 A HN 0.933 nan 8.150 nan 0.000 0.445 207 Q N 0.124 119.979 119.800 0.092 0.000 2.112 207 Q HA -0.216 4.126 4.340 0.002 0.000 0.206 207 Q C 1.808 177.834 176.000 0.042 0.000 0.987 207 Q CA 2.449 58.296 55.803 0.072 0.000 0.858 207 Q CB -0.393 28.467 28.738 0.203 0.000 0.905 207 Q HN 0.767 nan 8.270 nan 0.000 0.420 208 E N -0.834 119.431 120.200 0.108 0.000 2.106 208 E HA -0.142 4.210 4.350 0.002 0.000 0.192 208 E C 2.030 178.799 176.600 0.282 0.000 0.984 208 E CA 1.250 57.755 56.400 0.175 0.000 0.806 208 E CB -0.116 29.735 29.700 0.251 0.000 0.750 208 E HN 0.455 nan 8.360 nan 0.000 0.458 209 M N -0.086 119.618 119.600 0.173 0.000 2.108 209 M HA -0.174 4.307 4.480 0.002 0.000 0.261 209 M C 2.182 178.522 176.300 0.066 0.000 1.066 209 M CA 1.450 56.790 55.300 0.066 0.000 1.107 209 M CB -0.361 32.020 32.600 -0.364 0.000 1.356 209 M HN 0.149 nan 8.290 nan 0.000 0.406 210 F N 1.037 120.779 119.950 -0.348 0.000 2.126 210 F HA -0.242 4.286 4.527 0.002 0.000 0.299 210 F C 2.285 177.995 175.800 -0.150 0.000 1.096 210 F CA 1.804 59.553 58.000 -0.419 0.000 1.255 210 F CB -0.196 38.249 39.000 -0.924 0.000 0.997 210 F HN 0.041 nan 8.300 nan 0.000 0.479 211 T N -0.455 114.005 114.554 -0.158 0.000 2.746 211 T HA -0.233 4.118 4.350 0.002 0.000 0.267 211 T C 1.545 176.105 174.700 -0.233 0.000 1.039 211 T CA 1.894 63.837 62.100 -0.263 0.000 1.142 211 T CB -0.701 68.052 68.868 -0.192 0.000 0.866 211 T HN 0.359 nan 8.240 nan 0.000 0.444 212 Y N 0.796 121.053 120.300 -0.071 0.000 2.242 212 Y HA 0.027 4.578 4.550 0.002 0.000 0.291 212 Y C 2.267 178.123 175.900 -0.073 0.000 1.137 212 Y CA 0.673 58.733 58.100 -0.067 0.000 1.181 212 Y CB -0.382 38.109 38.460 0.053 0.000 0.989 212 Y HN 0.163 nan 8.280 nan 0.000 0.527 213 I N -1.415 119.247 120.570 0.153 0.000 2.286 213 I HA -0.350 3.822 4.170 0.002 0.000 0.248 213 I C 2.141 178.189 176.117 -0.114 0.000 1.115 213 I CA 0.886 62.206 61.300 0.033 0.000 1.392 213 I CB -0.432 37.565 38.000 -0.005 0.000 1.065 213 I HN 0.332 nan 8.210 nan 0.000 0.418 214 C N 0.571 119.691 119.300 -0.300 0.000 2.440 214 C HA -0.120 4.341 4.460 0.002 0.000 0.278 214 C C 2.480 177.365 174.990 -0.175 0.000 1.295 214 C CA 1.017 59.848 59.018 -0.311 0.000 1.738 214 C CB -1.626 25.806 27.740 -0.513 0.000 1.987 214 C HN 0.546 nan 8.230 nan 0.000 0.492 215 N N -0.436 118.146 118.700 -0.197 0.000 2.142 215 N HA -0.190 4.551 4.740 0.002 0.000 0.186 215 N C 1.622 177.015 175.510 -0.195 0.000 1.023 215 N CA 1.277 54.193 53.050 -0.223 0.000 0.852 215 N CB -0.336 37.943 38.487 -0.346 0.000 0.998 215 N HN 0.711 nan 8.380 nan 0.000 0.424 216 H N 1.165 120.067 119.070 -0.279 0.000 2.290 216 H HA -0.047 4.510 4.556 0.002 0.000 0.298 216 H C 2.124 177.486 175.328 0.057 0.000 1.087 216 H CA 1.602 57.577 56.048 -0.122 0.000 1.291 216 H CB -0.000 29.753 29.762 -0.015 0.000 1.369 216 H HN 0.112 nan 8.280 nan 0.000 0.492 217 I N 0.475 121.207 120.570 0.270 0.000 2.163 217 I HA -0.295 3.876 4.170 0.002 0.000 0.243 217 I C 2.666 178.864 176.117 0.136 0.000 1.085 217 I CA 1.706 63.123 61.300 0.194 0.000 1.347 217 I CB -0.350 37.680 38.000 0.049 0.000 1.044 217 I HN 0.325 nan 8.210 nan 0.000 0.408 218 K N 0.267 120.710 120.400 0.070 0.000 2.026 218 K HA -0.266 4.055 4.320 0.002 0.000 0.208 218 K C 2.348 178.999 176.600 0.084 0.000 1.048 218 K CA 1.770 58.087 56.287 0.049 0.000 0.929 218 K CB -0.333 32.171 32.500 0.007 0.000 0.713 218 K HN 0.233 nan 8.250 nan 0.000 0.439 219 Y N 0.541 120.849 120.300 0.012 0.000 2.114 219 Y HA -0.206 4.345 4.550 0.002 0.000 0.284 219 Y C 1.967 177.925 175.900 0.096 0.000 1.143 219 Y CA 1.774 59.918 58.100 0.073 0.000 1.135 219 Y CB -0.471 38.088 38.460 0.165 0.000 0.980 219 Y HN 0.142 nan 8.280 nan 0.000 0.499 220 A N -0.629 122.348 122.820 0.262 0.000 1.902 220 A HA -0.176 4.145 4.320 0.002 0.000 0.217 220 A C 2.200 179.843 177.584 0.099 0.000 1.181 220 A CA 2.288 54.439 52.037 0.190 0.000 0.623 220 A CB -1.327 17.834 19.000 0.269 0.000 0.818 220 A HN 0.535 nan 8.150 nan 0.000 0.443 221 T N -0.542 114.069 114.554 0.095 0.000 2.737 221 T HA -0.114 4.237 4.350 0.002 0.000 0.265 221 T C 1.020 175.726 174.700 0.010 0.000 1.038 221 T CA 1.041 63.187 62.100 0.076 0.000 1.144 221 T CB -0.524 68.388 68.868 0.074 0.000 0.866 221 T HN 0.741 nan 8.240 nan 0.000 0.434 222 N N 0.908 119.581 118.700 -0.044 0.000 2.714 222 N HA -0.263 4.478 4.740 0.002 0.000 0.252 222 N C -0.789 174.692 175.510 -0.047 0.000 1.014 222 N CA 0.030 53.029 53.050 -0.085 0.000 0.735 222 N CB -0.581 37.816 38.487 -0.150 0.000 0.924 222 N HN 0.422 nan 8.380 nan 0.000 0.540 223 R N -2.102 118.383 120.500 -0.025 0.000 3.422 223 R HA -0.237 4.104 4.340 0.002 0.000 0.267 223 R C 1.180 177.465 176.300 -0.024 0.000 1.074 223 R CA 0.926 57.012 56.100 -0.022 0.000 0.718 223 R CB -2.265 28.018 30.300 -0.028 0.000 1.157 223 R HN 0.821 nan 8.270 nan 0.000 0.440 224 G N -0.559 108.235 108.800 -0.009 0.000 2.217 224 G HA2 -0.354 3.607 3.960 0.002 0.000 0.246 224 G HA3 -0.354 3.607 3.960 0.002 0.000 0.246 224 G C 0.076 174.967 174.900 -0.013 0.000 0.990 224 G CA 0.255 45.351 45.100 -0.006 0.000 0.627 224 G HN 0.423 nan 8.290 nan 0.000 0.522 225 N N 1.034 119.715 118.700 -0.033 0.000 3.322 225 N HA 0.510 5.251 4.740 0.002 0.000 0.290 225 N C 0.460 175.949 175.510 -0.035 0.000 1.297 225 N CA -0.489 52.525 53.050 -0.060 0.000 1.167 225 N CB -0.121 38.325 38.487 -0.069 0.000 1.434 225 N HN 0.250 nan 8.380 nan 0.000 0.526 226 L N 1.236 122.472 121.223 0.022 0.000 2.573 226 L HA -0.006 4.335 4.340 0.002 0.000 0.290 226 L C 0.726 177.724 176.870 0.213 0.000 1.247 226 L CA 1.147 56.077 54.840 0.149 0.000 0.876 226 L CB 0.128 42.374 42.059 0.311 0.000 1.123 226 L HN 0.323 nan 8.230 nan 0.000 0.505 227 R N 1.265 121.898 120.500 0.221 0.000 2.575 227 R HA 0.430 4.771 4.340 0.002 0.000 0.293 227 R C -0.668 175.805 176.300 0.289 0.000 0.983 227 R CA -0.713 55.538 56.100 0.252 0.000 0.887 227 R CB 1.761 32.076 30.300 0.026 0.000 1.184 227 R HN 0.570 nan 8.270 nan 0.000 0.445 228 S N 1.473 117.341 115.700 0.280 0.000 2.533 228 S HA 0.433 4.904 4.470 0.002 0.000 0.282 228 S C -0.290 174.358 174.600 0.079 0.000 1.304 228 S CA -0.143 58.113 58.200 0.093 0.000 1.063 228 S CB 1.092 64.308 63.200 0.026 0.000 0.881 228 S HN 0.676 nan 8.310 nan 0.000 0.493 229 A N 2.951 125.767 122.820 -0.007 0.000 2.606 229 A HA 0.829 5.150 4.320 0.002 0.000 0.293 229 A C -1.238 176.359 177.584 0.022 0.000 1.082 229 A CA -0.651 51.317 52.037 -0.114 0.000 0.685 229 A CB 1.224 20.071 19.000 -0.254 0.000 1.284 229 A HN 0.793 nan 8.150 nan 0.000 0.408 230 I N 0.509 121.103 120.570 0.041 0.000 2.656 230 I HA 0.614 4.785 4.170 0.002 0.000 0.292 230 I C -1.131 175.119 176.117 0.221 0.000 1.144 230 I CA -0.110 61.347 61.300 0.261 0.000 1.038 230 I CB 2.402 40.512 38.000 0.182 0.000 1.244 230 I HN 0.609 nan 8.210 nan 0.000 0.420 231 T N 6.287 121.011 114.554 0.284 0.000 2.792 231 T HA 0.470 4.822 4.350 0.002 0.000 0.280 231 T C -0.770 173.758 174.700 -0.286 0.000 0.990 231 T CA -0.363 61.745 62.100 0.012 0.000 0.960 231 T CB 1.574 70.435 68.868 -0.011 0.000 0.939 231 T HN 0.259 nan 8.240 nan 0.000 0.439 232 V N 5.038 124.688 119.914 -0.440 0.000 2.347 232 V HA 0.487 4.608 4.120 0.002 0.000 0.280 232 V C -0.420 175.322 176.094 -0.586 0.000 1.021 232 V CA -0.821 61.218 62.300 -0.434 0.000 0.847 232 V CB 0.161 31.695 31.823 -0.481 0.000 0.990 232 V HN 0.719 nan 8.190 nan 0.000 0.444 233 F N 5.056 124.923 119.950 -0.138 0.000 2.362 233 F HA 0.502 5.030 4.527 0.002 0.000 0.311 233 F C -1.830 173.873 175.800 -0.162 0.000 1.161 233 F CA -2.442 55.414 58.000 -0.241 0.000 1.085 233 F CB 0.226 39.105 39.000 -0.202 0.000 1.311 233 F HN 0.293 nan 8.300 nan 0.000 0.524 234 P HA -0.026 nan 4.420 nan 0.000 0.264 234 P C -1.003 176.299 177.300 0.004 0.000 1.183 234 P CA -0.064 62.913 63.100 -0.206 0.000 0.763 234 P CB 0.176 31.500 31.700 -0.626 0.000 0.807 235 Q N 3.693 123.471 119.800 -0.038 0.000 2.474 235 Q HA 0.120 4.462 4.340 0.002 0.000 0.256 235 Q C -0.227 175.677 176.000 -0.161 0.000 1.048 235 Q CA -0.242 55.318 55.803 -0.406 0.000 0.922 235 Q CB 0.549 28.797 28.738 -0.816 0.000 1.288 235 Q HN 0.353 nan 8.270 nan 0.000 0.484 236 R N 0.139 120.517 120.500 -0.204 0.000 2.694 236 R HA 0.440 4.781 4.340 0.002 0.000 0.268 236 R C -0.633 175.613 176.300 -0.090 0.000 1.061 236 R CA 0.319 56.374 56.100 -0.075 0.000 1.133 236 R CB 0.562 30.804 30.300 -0.095 0.000 1.020 236 R HN 0.734 nan 8.270 nan 0.000 0.475 237 A N 3.283 126.090 122.820 -0.021 0.000 2.414 237 A HA 0.521 4.842 4.320 0.002 0.000 0.306 237 A C -2.498 175.081 177.584 -0.008 0.000 1.054 237 A CA -1.979 50.049 52.037 -0.015 0.000 0.724 237 A CB 1.379 20.401 19.000 0.036 0.000 1.267 237 A HN 0.414 nan 8.150 nan 0.000 0.418 238 P HA 0.232 nan 4.420 nan 0.000 0.263 238 P C 1.119 178.421 177.300 0.004 0.000 1.175 238 P CA 2.031 65.128 63.100 -0.005 0.000 0.761 238 P CB 0.518 32.218 31.700 -0.001 0.000 0.794 239 G N 1.771 110.572 108.800 0.002 0.000 2.200 239 G HA2 -0.310 3.651 3.960 0.002 0.000 0.267 239 G HA3 -0.310 3.651 3.960 0.002 0.000 0.267 239 G C 0.305 175.209 174.900 0.007 0.000 0.993 239 G CA 0.217 45.320 45.100 0.005 0.000 0.701 239 G HN 0.750 nan 8.290 nan 0.000 0.524 240 R N 0.045 120.550 120.500 0.008 0.000 2.740 240 R HA 0.582 4.923 4.340 0.002 0.000 0.282 240 R C 0.845 177.146 176.300 0.001 0.000 0.969 240 R CA -0.099 56.006 56.100 0.008 0.000 0.918 240 R CB 0.980 31.293 30.300 0.021 0.000 1.175 240 R HN 0.332 nan 8.270 nan 0.000 0.464 241 G N 1.717 110.509 108.800 -0.013 0.000 2.614 241 G HA2 0.022 3.983 3.960 0.002 0.000 0.239 241 G HA3 0.022 3.983 3.960 0.002 0.000 0.239 241 G C -0.531 174.356 174.900 -0.023 0.000 1.240 241 G CA -0.327 44.762 45.100 -0.018 0.000 0.842 241 G HN 0.605 nan 8.290 nan 0.000 0.584 242 D N -0.343 120.060 120.400 0.006 0.000 2.313 242 D HA 0.292 4.933 4.640 0.002 0.000 0.247 242 D C -0.077 176.246 176.300 0.040 0.000 1.094 242 D CA 0.096 54.132 54.000 0.060 0.000 0.925 242 D CB 0.980 41.822 40.800 0.071 0.000 1.188 242 D HN 0.096 nan 8.370 nan 0.000 0.430 243 F N 1.454 121.434 119.950 0.050 0.000 2.412 243 F HA 0.304 4.832 4.527 0.002 0.000 0.348 243 F C 1.077 176.908 175.800 0.052 0.000 1.102 243 F CA 0.174 58.196 58.000 0.037 0.000 1.196 243 F CB 0.642 39.664 39.000 0.037 0.000 1.144 243 F HN -0.163 nan 8.300 nan 0.000 0.541 244 R N 3.433 124.055 120.500 0.203 0.000 2.643 244 R HA 0.490 4.831 4.340 0.002 0.000 0.269 244 R C -1.417 175.018 176.300 0.225 0.000 1.037 244 R CA -0.844 55.384 56.100 0.213 0.000 0.894 244 R CB 2.082 32.534 30.300 0.252 0.000 1.238 244 R HN 0.611 nan 8.270 nan 0.000 0.459 245 I N 1.833 122.519 120.570 0.193 0.000 2.330 245 I HA 0.178 4.349 4.170 0.002 0.000 0.289 245 I C 0.478 176.789 176.117 0.323 0.000 1.001 245 I CA -0.424 60.982 61.300 0.177 0.000 1.193 245 I CB 1.235 39.277 38.000 0.069 0.000 1.345 245 I HN 0.531 nan 8.210 nan 0.000 0.461 246 W N 3.533 124.865 121.300 0.053 0.000 2.425 246 W HA -0.068 4.593 4.660 0.002 0.000 0.277 246 W C 0.920 177.539 176.519 0.165 0.000 1.231 246 W CA 0.017 57.459 57.345 0.163 0.000 1.248 246 W CB -0.849 28.679 29.460 0.114 0.000 1.117 246 W HN 0.411 nan 8.180 nan 0.000 0.568 247 N N -0.112 118.740 118.700 0.253 0.000 2.479 247 N HA 0.011 4.752 4.740 0.002 0.000 0.257 247 N C 1.344 176.911 175.510 0.096 0.000 1.232 247 N CA 0.854 53.976 53.050 0.119 0.000 0.920 247 N CB 0.762 39.259 38.487 0.017 0.000 1.105 247 N HN -0.104 nan 8.380 nan 0.000 0.444 248 S N 0.537 116.284 115.700 0.079 0.000 2.446 248 S HA 0.010 4.481 4.470 0.002 0.000 0.225 248 S C 0.298 174.894 174.600 -0.006 0.000 1.016 248 S CA 0.554 58.792 58.200 0.064 0.000 0.943 248 S CB 0.092 63.351 63.200 0.098 0.000 0.786 248 S HN 0.645 nan 8.310 nan 0.000 0.508 249 Q N -0.739 119.035 119.800 -0.044 0.000 2.416 249 Q HA 0.498 4.840 4.340 0.002 0.000 0.281 249 Q C 0.150 176.053 176.000 -0.161 0.000 1.067 249 Q CA -0.571 55.162 55.803 -0.116 0.000 0.809 249 Q CB 1.949 30.640 28.738 -0.077 0.000 1.418 249 Q HN 0.099 nan 8.270 nan 0.000 0.411 250 L N 0.085 121.188 121.223 -0.200 0.000 2.083 250 L HA -0.004 4.337 4.340 0.002 0.000 0.209 250 L C 0.437 177.157 176.870 -0.250 0.000 1.083 250 L CA 0.960 55.686 54.840 -0.191 0.000 0.752 250 L CB 0.090 42.029 42.059 -0.200 0.000 0.899 250 L HN 0.279 nan 8.230 nan 0.000 0.433 251 V N 0.949 120.626 119.914 -0.395 0.000 2.409 251 V HA 0.500 4.621 4.120 0.002 0.000 0.291 251 V C -0.262 175.225 176.094 -1.012 0.000 1.020 251 V CA -0.671 61.230 62.300 -0.666 0.000 0.848 251 V CB 1.585 32.938 31.823 -0.784 0.000 0.990 251 V HN 0.185 nan 8.190 nan 0.000 0.430 252 R N 2.660 122.708 120.500 -0.754 0.000 2.680 252 R HA 0.478 4.819 4.340 0.002 0.000 0.269 252 R C -1.816 174.235 176.300 -0.414 0.000 1.026 252 R CA -0.799 54.963 56.100 -0.563 0.000 0.889 252 R CB 2.243 32.416 30.300 -0.212 0.000 1.241 252 R HN 0.553 nan 8.270 nan 0.000 0.463 253 Y N 0.279 120.548 120.300 -0.053 0.000 2.310 253 Y HA 0.485 5.036 4.550 0.002 0.000 0.326 253 Y C 1.017 176.872 175.900 -0.075 0.000 1.151 253 Y CA -0.690 57.400 58.100 -0.018 0.000 1.195 253 Y CB 1.003 39.521 38.460 0.096 0.000 1.210 253 Y HN 0.683 nan 8.280 nan 0.000 0.483 254 A N 1.433 124.283 122.820 0.050 0.000 2.466 254 A HA 0.534 4.855 4.320 0.002 0.000 0.238 254 A C 0.594 177.930 177.584 -0.414 0.000 1.074 254 A CA 0.314 52.204 52.037 -0.246 0.000 0.774 254 A CB -0.297 18.465 19.000 -0.396 0.000 1.015 254 A HN 0.955 nan 8.150 nan 0.000 0.498 255 G N 0.656 109.191 108.800 -0.442 0.000 2.728 255 G HA2 0.543 4.504 3.960 0.002 0.000 0.296 255 G HA3 0.543 4.504 3.960 0.002 0.000 0.296 255 G C -1.038 173.690 174.900 -0.288 0.000 1.401 255 G CA -0.267 44.637 45.100 -0.327 0.000 1.007 255 G HN 0.560 nan 8.290 nan 0.000 0.527 256 Y N 1.947 122.253 120.300 0.011 0.000 2.353 256 Y HA 0.413 4.964 4.550 0.002 0.000 0.340 256 Y C 1.108 177.003 175.900 -0.009 0.000 0.972 256 Y CA -1.089 57.017 58.100 0.011 0.000 1.157 256 Y CB 1.394 39.858 38.460 0.006 0.000 1.157 256 Y HN 0.229 nan 8.280 nan 0.000 0.495 257 R N 3.873 124.458 120.500 0.142 0.000 2.370 257 R HA 0.135 4.476 4.340 0.002 0.000 0.309 257 R C -0.573 175.767 176.300 0.066 0.000 1.059 257 R CA -0.089 56.056 56.100 0.075 0.000 0.981 257 R CB 0.482 30.814 30.300 0.053 0.000 0.972 257 R HN 0.718 nan 8.270 nan 0.000 0.437 258 Q N 2.261 122.087 119.800 0.044 0.000 2.274 258 Q HA 0.115 4.456 4.340 0.002 0.000 0.260 258 Q C 0.751 176.759 176.000 0.013 0.000 0.974 258 Q CA -0.656 55.161 55.803 0.023 0.000 0.876 258 Q CB 2.209 30.959 28.738 0.019 0.000 1.297 258 Q HN 0.503 nan 8.270 nan 0.000 0.446 259 Q N 1.401 121.203 119.800 0.004 0.000 2.310 259 Q HA -0.380 3.962 4.340 0.002 0.000 0.223 259 Q C 0.913 176.916 176.000 0.005 0.000 1.090 259 Q CA 2.525 58.330 55.803 0.002 0.000 0.968 259 Q CB -0.538 28.198 28.738 -0.003 0.000 1.059 259 Q HN 0.705 nan 8.270 nan 0.000 0.497 260 D N -0.971 119.432 120.400 0.004 0.000 2.276 260 D HA -0.173 4.468 4.640 0.002 0.000 0.200 260 D C 1.317 177.622 176.300 0.008 0.000 1.004 260 D CA 1.866 55.869 54.000 0.005 0.000 0.898 260 D CB -0.505 40.298 40.800 0.004 0.000 0.906 260 D HN 0.689 nan 8.370 nan 0.000 0.457 261 G N -0.913 107.894 108.800 0.011 0.000 2.238 261 G HA2 -0.271 3.690 3.960 0.002 0.000 0.217 261 G HA3 -0.271 3.690 3.960 0.002 0.000 0.217 261 G C 0.559 175.467 174.900 0.014 0.000 0.996 261 G CA 0.364 45.472 45.100 0.014 0.000 0.632 261 G HN 0.726 nan 8.290 nan 0.000 0.503 262 S N -0.511 115.196 115.700 0.011 0.000 2.589 262 S HA 0.625 5.096 4.470 0.002 0.000 0.265 262 S C 0.136 174.739 174.600 0.006 0.000 1.342 262 S CA 0.225 58.429 58.200 0.007 0.000 1.005 262 S CB 2.116 65.320 63.200 0.005 0.000 0.909 262 S HN 1.155 nan 8.310 nan 0.000 0.555 263 V N 1.693 121.601 119.914 -0.010 0.000 2.540 263 V HA 0.517 4.638 4.120 0.002 0.000 0.302 263 V C 0.130 176.199 176.094 -0.042 0.000 1.035 263 V CA -0.834 61.454 62.300 -0.020 0.000 0.873 263 V CB 1.608 33.402 31.823 -0.049 0.000 0.992 263 V HN 0.956 nan 8.190 nan 0.000 0.428 264 R N 2.988 123.492 120.500 0.007 0.000 2.265 264 R HA 0.657 4.998 4.340 0.002 0.000 0.319 264 R C 0.592 176.848 176.300 -0.073 0.000 1.006 264 R CA 0.953 57.058 56.100 0.008 0.000 0.880 264 R CB 0.930 31.301 30.300 0.119 0.000 1.077 264 R HN 1.166 nan 8.270 nan 0.000 0.454 265 G N 2.996 111.661 108.800 -0.225 0.000 2.466 265 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 265 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 265 G C -1.266 173.261 174.900 -0.621 0.000 1.237 265 G CA -0.113 44.769 45.100 -0.363 0.000 0.954 265 G HN 0.634 nan 8.290 nan 0.000 0.580 266 D N 1.686 121.852 120.400 -0.390 0.000 2.380 266 D HA 0.551 5.192 4.640 0.002 0.000 0.230 266 D C -0.997 175.205 176.300 -0.165 0.000 1.154 266 D CA -1.947 51.863 54.000 -0.317 0.000 0.859 266 D CB 1.417 42.309 40.800 0.153 0.000 1.045 266 D HN -0.014 nan 8.370 nan 0.000 0.495 267 P HA -0.111 nan 4.420 nan 0.000 0.218 267 P C 0.831 178.134 177.300 0.004 0.000 1.146 267 P CA 0.915 63.975 63.100 -0.066 0.000 0.813 267 P CB 0.279 31.951 31.700 -0.047 0.000 0.778 268 A N -0.769 122.071 122.820 0.034 0.000 2.119 268 A HA -0.083 4.238 4.320 0.002 0.000 0.217 268 A C 1.475 179.104 177.584 0.074 0.000 1.153 268 A CA 1.185 53.272 52.037 0.083 0.000 0.692 268 A CB -0.750 18.324 19.000 0.123 0.000 0.799 268 A HN 0.145 nan 8.150 nan 0.000 0.458 269 N N -0.560 118.163 118.700 0.038 0.000 2.275 269 N HA 0.160 4.901 4.740 0.002 0.000 0.236 269 N C 1.005 176.499 175.510 -0.026 0.000 1.154 269 N CA 0.088 53.147 53.050 0.014 0.000 0.866 269 N CB 0.684 39.177 38.487 0.010 0.000 1.093 269 N HN 0.163 nan 8.380 nan 0.000 0.515 270 V N 0.982 120.887 119.914 -0.016 0.000 2.261 270 V HA -0.232 3.889 4.120 0.002 0.000 0.246 270 V C 2.412 178.497 176.094 -0.016 0.000 1.047 270 V CA 1.784 64.074 62.300 -0.016 0.000 1.015 270 V CB -0.259 31.567 31.823 0.005 0.000 0.642 270 V HN 0.370 nan 8.190 nan 0.000 0.446 271 E N -0.423 119.766 120.200 -0.017 0.000 2.049 271 E HA -0.292 4.059 4.350 0.002 0.000 0.198 271 E C 2.147 178.637 176.600 -0.184 0.000 1.007 271 E CA 2.026 58.380 56.400 -0.076 0.000 0.809 271 E CB -0.217 29.468 29.700 -0.026 0.000 0.749 271 E HN 0.495 nan 8.360 nan 0.000 0.450 272 I N 0.709 121.175 120.570 -0.173 0.000 2.286 272 I HA -0.222 3.950 4.170 0.002 0.000 0.248 272 I C 2.063 178.117 176.117 -0.105 0.000 1.115 272 I CA 1.639 62.818 61.300 -0.201 0.000 1.392 272 I CB -0.397 37.542 38.000 -0.101 0.000 1.065 272 I HN 0.069 nan 8.210 nan 0.000 0.418 273 T N 0.304 114.827 114.554 -0.052 0.000 2.746 273 T HA -0.168 4.183 4.350 0.002 0.000 0.267 273 T C 1.740 176.521 174.700 0.135 0.000 1.039 273 T CA 1.788 63.913 62.100 0.042 0.000 1.142 273 T CB -0.285 68.597 68.868 0.024 0.000 0.866 273 T HN 0.483 nan 8.240 nan 0.000 0.444 274 E N 0.584 120.822 120.200 0.064 0.000 2.150 274 E HA 0.000 4.351 4.350 0.002 0.000 0.193 274 E C 2.155 178.788 176.600 0.054 0.000 0.985 274 E CA 0.632 57.074 56.400 0.069 0.000 0.814 274 E CB -0.211 29.503 29.700 0.023 0.000 0.752 274 E HN 0.409 nan 8.360 nan 0.000 0.466 275 L N 0.175 121.392 121.223 -0.009 0.000 2.056 275 L HA -0.199 4.142 4.340 0.002 0.000 0.207 275 L C 2.519 179.493 176.870 0.174 0.000 1.078 275 L CA 0.708 55.582 54.840 0.058 0.000 0.749 275 L CB -0.300 41.715 42.059 -0.073 0.000 0.901 275 L HN 0.307 nan 8.230 nan 0.000 0.433 276 C N -0.079 119.281 119.300 0.099 0.000 2.429 276 C HA -0.159 4.302 4.460 0.002 0.000 0.277 276 C C 2.710 177.872 174.990 0.287 0.000 1.262 276 C CA 0.476 59.566 59.018 0.120 0.000 1.733 276 C CB -0.653 27.066 27.740 -0.035 0.000 2.010 276 C HN 0.415 nan 8.230 nan 0.000 0.483 277 I N 0.526 121.287 120.570 0.319 0.000 2.142 277 I HA -0.289 3.883 4.170 0.002 0.000 0.240 277 I C 2.819 179.003 176.117 0.113 0.000 1.078 277 I CA 1.855 63.303 61.300 0.247 0.000 1.343 277 I CB -0.812 37.299 38.000 0.185 0.000 1.046 277 I HN 0.454 nan 8.210 nan 0.000 0.405 278 Q N 0.513 120.353 119.800 0.066 0.000 2.248 278 Q HA -0.241 4.100 4.340 0.002 0.000 0.208 278 Q C 1.375 177.274 176.000 -0.168 0.000 0.984 278 Q CA 1.469 57.241 55.803 -0.052 0.000 0.875 278 Q CB -0.073 28.625 28.738 -0.067 0.000 0.910 278 Q HN 0.601 nan 8.270 nan 0.000 0.433 279 H N -1.467 117.596 119.070 -0.010 0.000 2.567 279 H HA 0.175 4.732 4.556 0.002 0.000 0.294 279 H C 0.741 176.046 175.328 -0.038 0.000 1.050 279 H CA 0.671 56.684 56.048 -0.058 0.000 1.168 279 H CB 0.697 30.378 29.762 -0.134 0.000 1.422 279 H HN 0.552 nan 8.280 nan 0.000 0.562 280 G N 0.782 109.613 108.800 0.052 0.000 2.157 280 G HA2 -0.247 3.715 3.960 0.002 0.000 0.239 280 G HA3 -0.247 3.715 3.960 0.002 0.000 0.239 280 G C -0.064 174.901 174.900 0.108 0.000 0.982 280 G CA 0.037 45.160 45.100 0.039 0.000 0.650 280 G HN 0.413 nan 8.290 nan 0.000 0.527 281 W N 2.271 123.549 121.300 -0.037 0.000 2.238 281 W HA 0.640 5.301 4.660 0.002 0.000 0.321 281 W C 0.284 176.792 176.519 -0.018 0.000 1.293 281 W CA 0.154 57.480 57.345 -0.030 0.000 1.204 281 W CB 0.816 30.271 29.460 -0.008 0.000 1.167 281 W HN 0.045 nan 8.180 nan 0.000 0.553 282 T N 9.546 123.753 114.554 -0.577 0.000 2.739 282 T HA 0.187 4.539 4.350 0.002 0.000 0.298 282 T C -2.095 171.806 174.700 -1.331 0.000 0.929 282 T CA -0.903 60.806 62.100 -0.653 0.000 1.014 282 T CB 0.369 69.008 68.868 -0.381 0.000 0.914 282 T HN 0.226 nan 8.240 nan 0.000 0.509 283 P HA 0.252 nan 4.420 nan 0.000 0.272 283 P C 0.421 177.267 177.300 -0.755 0.000 1.223 283 P CA -0.228 62.107 63.100 -1.275 0.000 0.784 283 P CB 0.884 32.239 31.700 -0.575 0.000 0.923 284 G N 1.222 109.750 108.800 -0.453 0.000 2.543 284 G HA2 0.255 4.216 3.960 0.002 0.000 0.267 284 G HA3 0.255 4.216 3.960 0.002 0.000 0.267 284 G C 0.450 175.106 174.900 -0.407 0.000 1.406 284 G CA -0.536 44.447 45.100 -0.195 0.000 1.048 284 G HN 0.717 nan 8.290 nan 0.000 0.548 285 N N -0.888 117.708 118.700 -0.174 0.000 2.217 285 N HA 0.142 4.883 4.740 0.002 0.000 0.239 285 N C 0.586 176.129 175.510 0.055 0.000 1.330 285 N CA 0.119 53.033 53.050 -0.228 0.000 0.838 285 N CB 0.545 38.907 38.487 -0.208 0.000 1.287 285 N HN 0.621 nan 8.380 nan 0.000 0.498 286 G N 0.894 109.806 108.800 0.187 0.000 2.525 286 G HA2 0.310 4.271 3.960 0.002 0.000 0.287 286 G HA3 0.310 4.271 3.960 0.002 0.000 0.287 286 G C 0.609 175.576 174.900 0.111 0.000 1.350 286 G CA -0.521 44.667 45.100 0.146 0.000 1.039 286 G HN 0.132 nan 8.290 nan 0.000 0.513 287 R N -1.470 118.998 120.500 -0.054 0.000 2.254 287 R HA 0.165 4.506 4.340 0.002 0.000 0.195 287 R C -0.161 175.660 176.300 -0.798 0.000 0.957 287 R CA 0.503 56.376 56.100 -0.378 0.000 1.024 287 R CB 0.279 30.275 30.300 -0.506 0.000 0.952 287 R HN 0.378 nan 8.270 nan 0.000 0.484 288 F N 1.017 120.873 119.950 -0.157 0.000 2.577 288 F HA 0.268 4.796 4.527 0.002 0.000 0.342 288 F C -0.731 174.921 175.800 -0.248 0.000 1.479 288 F CA -1.108 56.463 58.000 -0.715 0.000 1.110 288 F CB 0.673 39.053 39.000 -1.034 0.000 1.306 288 F HN -0.285 nan 8.300 nan 0.000 0.554 289 D N 1.729 122.240 120.400 0.185 0.000 2.316 289 D HA 0.181 4.822 4.640 0.002 0.000 0.245 289 D C 0.216 176.767 176.300 0.419 0.000 1.171 289 D CA 0.095 54.301 54.000 0.345 0.000 0.856 289 D CB 2.200 43.268 40.800 0.448 0.000 1.090 289 D HN -0.037 nan 8.370 nan 0.000 0.476 290 V N 3.955 124.091 119.914 0.370 0.000 2.493 290 V HA -0.037 4.084 4.120 0.002 0.000 0.292 290 V C 1.107 177.208 176.094 0.011 0.000 1.016 290 V CA -0.148 62.251 62.300 0.165 0.000 1.097 290 V CB 0.074 31.952 31.823 0.091 0.000 0.947 290 V HN 0.353 nan 8.190 nan 0.000 0.479 291 L N 8.372 129.500 121.223 -0.158 0.000 2.473 291 L HA 0.313 4.654 4.340 0.002 0.000 0.268 291 L C -1.662 174.943 176.870 -0.442 0.000 1.215 291 L CA -1.155 53.436 54.840 -0.415 0.000 0.823 291 L CB 0.696 42.543 42.059 -0.354 0.000 1.099 291 L HN 0.498 nan 8.230 nan 0.000 0.483 292 P HA 0.279 nan 4.420 nan 0.000 0.283 292 P C -1.243 175.886 177.300 -0.286 0.000 1.278 292 P CA -0.629 62.195 63.100 -0.459 0.000 0.834 292 P CB 1.132 32.408 31.700 -0.706 0.000 1.150 293 L N 0.991 122.154 121.223 -0.100 0.000 2.326 293 L HA 0.373 4.714 4.340 0.002 0.000 0.278 293 L C 0.533 177.390 176.870 -0.021 0.000 1.092 293 L CA -0.654 54.173 54.840 -0.022 0.000 0.810 293 L CB 0.350 42.467 42.059 0.096 0.000 1.153 293 L HN 0.209 nan 8.230 nan 0.000 0.439 294 L N 5.199 126.388 121.223 -0.057 0.000 2.277 294 L HA 0.455 4.796 4.340 0.002 0.000 0.284 294 L C -0.629 176.160 176.870 -0.135 0.000 1.028 294 L CA -0.256 54.471 54.840 -0.188 0.000 0.835 294 L CB 0.923 42.798 42.059 -0.307 0.000 1.215 294 L HN 0.466 nan 8.230 nan 0.000 0.425 295 L N 4.108 125.293 121.223 -0.065 0.000 2.307 295 L HA 0.493 4.835 4.340 0.002 0.000 0.284 295 L C -0.253 176.548 176.870 -0.115 0.000 1.023 295 L CA -0.398 54.412 54.840 -0.049 0.000 0.810 295 L CB 1.799 43.825 42.059 -0.056 0.000 1.231 295 L HN 0.560 nan 8.230 nan 0.000 0.423 296 Q N 2.655 122.412 119.800 -0.072 0.000 2.341 296 Q HA 0.658 5.000 4.340 0.002 0.000 0.268 296 Q C -0.975 174.961 176.000 -0.106 0.000 1.013 296 Q CA -0.556 55.200 55.803 -0.079 0.000 0.798 296 Q CB 2.057 30.839 28.738 0.074 0.000 1.253 296 Q HN 0.788 nan 8.270 nan 0.000 0.457 297 A N 5.000 127.708 122.820 -0.186 0.000 2.286 297 A HA 0.617 4.938 4.320 0.002 0.000 0.286 297 A C -2.393 174.912 177.584 -0.466 0.000 1.097 297 A CA -1.607 50.158 52.037 -0.454 0.000 0.821 297 A CB 0.060 18.912 19.000 -0.246 0.000 1.076 297 A HN 0.646 nan 8.150 nan 0.000 0.490 298 P HA 0.008 nan 4.420 nan 0.000 0.260 298 P C -0.569 176.627 177.300 -0.173 0.000 1.172 298 P CA 0.841 63.715 63.100 -0.377 0.000 0.760 298 P CB 0.106 31.585 31.700 -0.367 0.000 0.773 299 D N -0.034 120.312 120.400 -0.088 0.000 2.882 299 D HA -0.185 4.456 4.640 0.002 0.000 0.229 299 D C 0.083 176.367 176.300 -0.026 0.000 1.167 299 D CA 1.349 55.330 54.000 -0.033 0.000 0.759 299 D CB -0.460 40.325 40.800 -0.026 0.000 1.088 299 D HN 0.444 nan 8.370 nan 0.000 0.425 300 E N -0.665 119.509 120.200 -0.044 0.000 2.263 300 E HA 0.693 5.044 4.350 0.002 0.000 0.264 300 E C 0.104 176.687 176.600 -0.029 0.000 0.923 300 E CA -0.744 55.634 56.400 -0.037 0.000 0.802 300 E CB 1.598 31.262 29.700 -0.060 0.000 1.228 300 E HN 0.127 nan 8.360 nan 0.000 0.417 301 A N 2.837 125.641 122.820 -0.027 0.000 2.425 301 A HA 0.374 4.695 4.320 0.002 0.000 0.242 301 A C -2.011 175.459 177.584 -0.191 0.000 1.077 301 A CA -0.863 51.147 52.037 -0.046 0.000 0.781 301 A CB -0.500 18.506 19.000 0.010 0.000 1.020 301 A HN 0.303 nan 8.150 nan 0.000 0.494 302 P HA 0.204 nan 4.420 nan 0.000 0.272 302 P C -0.685 176.334 177.300 -0.468 0.000 1.223 302 P CA 0.100 62.796 63.100 -0.673 0.000 0.784 302 P CB 0.744 31.484 31.700 -1.600 0.000 0.923 303 E N 0.536 120.558 120.200 -0.297 0.000 2.227 303 E HA 0.463 4.814 4.350 0.002 0.000 0.268 303 E C -0.819 175.572 176.600 -0.349 0.000 0.907 303 E CA -1.080 55.156 56.400 -0.273 0.000 0.786 303 E CB 1.589 31.202 29.700 -0.144 0.000 1.191 303 E HN 0.269 nan 8.360 nan 0.000 0.411 304 L N 2.568 123.461 121.223 -0.551 0.000 2.307 304 L HA 0.469 4.810 4.340 0.002 0.000 0.282 304 L C -1.611 174.731 176.870 -0.879 0.000 1.051 304 L CA 0.033 54.583 54.840 -0.482 0.000 0.804 304 L CB 0.258 42.144 42.059 -0.288 0.000 1.197 304 L HN 0.407 nan 8.230 nan 0.000 0.431 305 F N 4.089 123.835 119.950 -0.340 0.000 2.585 305 F HA 0.436 4.964 4.527 0.002 0.000 0.319 305 F C -0.336 175.262 175.800 -0.338 0.000 1.165 305 F CA -0.868 56.794 58.000 -0.563 0.000 0.949 305 F CB 1.727 40.053 39.000 -1.123 0.000 1.218 305 F HN 0.024 nan 8.300 nan 0.000 0.453 306 V N 4.662 124.521 119.914 -0.093 0.000 2.498 306 V HA 0.262 4.383 4.120 0.002 0.000 0.279 306 V C 0.273 176.500 176.094 0.222 0.000 1.048 306 V CA -0.629 61.701 62.300 0.049 0.000 0.967 306 V CB 1.314 33.192 31.823 0.093 0.000 0.988 306 V HN 0.545 nan 8.190 nan 0.000 0.473 307 L N 7.128 128.484 121.223 0.223 0.000 2.380 307 L HA 0.293 4.635 4.340 0.002 0.000 0.273 307 L C -2.124 174.860 176.870 0.189 0.000 1.138 307 L CA -1.549 53.449 54.840 0.264 0.000 0.832 307 L CB 0.667 42.800 42.059 0.123 0.000 1.124 307 L HN 0.442 nan 8.230 nan 0.000 0.454 308 P HA 0.054 nan 4.420 nan 0.000 0.260 308 P C -1.997 175.354 177.300 0.086 0.000 1.207 308 P CA -0.870 62.305 63.100 0.125 0.000 0.780 308 P CB 0.373 32.130 31.700 0.095 0.000 0.789 309 P HA -0.260 nan 4.420 nan 0.000 0.218 309 P C 1.249 178.583 177.300 0.057 0.000 1.150 309 P CA 1.293 64.439 63.100 0.076 0.000 0.841 309 P CB -0.094 31.655 31.700 0.081 0.000 0.784 310 E N -0.504 119.725 120.200 0.049 0.000 2.478 310 E HA -0.120 4.231 4.350 0.002 0.000 0.198 310 E C 1.283 177.899 176.600 0.027 0.000 1.046 310 E CA 0.726 57.147 56.400 0.035 0.000 0.870 310 E CB -0.419 29.299 29.700 0.030 0.000 0.818 310 E HN 0.183 nan 8.360 nan 0.000 0.527 311 L N 0.586 121.826 121.223 0.028 0.000 2.477 311 L HA 0.095 4.436 4.340 0.002 0.000 0.220 311 L C 0.523 177.408 176.870 0.026 0.000 1.106 311 L CA 0.424 55.275 54.840 0.018 0.000 0.851 311 L CB 0.629 42.688 42.059 -0.001 0.000 0.994 311 L HN -0.112 nan 8.230 nan 0.000 0.462 312 V N 1.505 121.439 119.914 0.032 0.000 2.284 312 V HA 0.206 4.328 4.120 0.002 0.000 0.260 312 V C 0.049 176.175 176.094 0.053 0.000 1.084 312 V CA -0.824 61.498 62.300 0.037 0.000 0.894 312 V CB 0.876 32.715 31.823 0.027 0.000 1.119 312 V HN -0.014 nan 8.190 nan 0.000 0.484 313 L N 5.232 126.490 121.223 0.059 0.000 2.416 313 L HA 0.413 4.755 4.340 0.002 0.000 0.272 313 L C 0.240 177.147 176.870 0.062 0.000 1.161 313 L CA 0.885 55.752 54.840 0.044 0.000 0.845 313 L CB 0.380 42.461 42.059 0.036 0.000 1.119 313 L HN 0.664 nan 8.230 nan 0.000 0.464 314 E N 3.035 123.246 120.200 0.018 0.000 2.392 314 E HA 0.618 4.969 4.350 0.002 0.000 0.269 314 E C -1.561 174.975 176.600 -0.107 0.000 0.924 314 E CA -1.014 55.397 56.400 0.017 0.000 0.784 314 E CB 2.464 32.205 29.700 0.067 0.000 1.292 314 E HN 0.338 nan 8.360 nan 0.000 0.447 315 V N 2.414 122.233 119.914 -0.159 0.000 2.443 315 V HA 0.307 4.428 4.120 0.002 0.000 0.293 315 V C -2.504 173.513 176.094 -0.129 0.000 1.021 315 V CA -1.977 60.158 62.300 -0.275 0.000 0.848 315 V CB 1.486 32.850 31.823 -0.765 0.000 0.998 315 V HN 0.512 nan 8.190 nan 0.000 0.424 316 P HA 0.302 nan 4.420 nan 0.000 0.276 316 P C -0.716 176.585 177.300 0.001 0.000 1.230 316 P CA -0.125 62.940 63.100 -0.059 0.000 0.776 316 P CB 0.579 32.253 31.700 -0.044 0.000 0.888 317 L N 3.645 124.905 121.223 0.061 0.000 2.275 317 L HA 0.466 4.807 4.340 0.002 0.000 0.288 317 L C 0.954 178.004 176.870 0.300 0.000 1.046 317 L CA -0.247 54.707 54.840 0.190 0.000 0.805 317 L CB 0.566 42.807 42.059 0.303 0.000 1.193 317 L HN 0.485 nan 8.230 nan 0.000 0.426 318 E N 1.881 122.231 120.200 0.249 0.000 2.416 318 E HA 0.430 4.781 4.350 0.002 0.000 0.273 318 E C -1.276 175.390 176.600 0.110 0.000 0.935 318 E CA -0.946 55.620 56.400 0.276 0.000 0.784 318 E CB 2.265 32.071 29.700 0.177 0.000 1.301 318 E HN 0.459 nan 8.360 nan 0.000 0.454 319 H N 1.451 120.457 119.070 -0.107 0.000 2.499 319 H HA 0.236 4.793 4.556 0.002 0.000 0.340 319 H C -1.761 173.342 175.328 -0.375 0.000 1.148 319 H CA -2.356 53.465 56.048 -0.378 0.000 1.215 319 H CB 2.020 31.456 29.762 -0.544 0.000 1.529 319 H HN 0.442 nan 8.280 nan 0.000 0.510 320 P HA -0.101 nan 4.420 nan 0.000 0.220 320 P C 0.869 178.007 177.300 -0.270 0.000 1.148 320 P CA 1.575 64.171 63.100 -0.840 0.000 0.803 320 P CB 0.444 31.558 31.700 -0.976 0.000 0.782 321 T N -5.120 109.468 114.554 0.057 0.000 2.993 321 T HA 0.220 4.571 4.350 0.002 0.000 0.260 321 T C 0.639 175.324 174.700 -0.026 0.000 0.939 321 T CA -0.217 61.906 62.100 0.039 0.000 0.886 321 T CB -0.568 68.321 68.868 0.035 0.000 1.209 321 T HN -0.066 nan 8.240 nan 0.000 0.518 322 L N 3.636 124.777 121.223 -0.138 0.000 2.328 322 L HA 0.395 4.736 4.340 0.002 0.000 0.280 322 L C 1.744 178.268 176.870 -0.577 0.000 1.111 322 L CA -0.589 53.867 54.840 -0.640 0.000 0.909 322 L CB 0.663 41.892 42.059 -1.384 0.000 1.277 322 L HN 0.387 nan 8.230 nan 0.000 0.433 323 E N 3.384 123.428 120.200 -0.261 0.000 2.114 323 E HA -0.263 4.088 4.350 0.002 0.000 0.199 323 E C 1.470 178.042 176.600 -0.046 0.000 1.008 323 E CA 1.794 58.144 56.400 -0.083 0.000 0.810 323 E CB -0.242 29.480 29.700 0.037 0.000 0.739 323 E HN 0.816 nan 8.360 nan 0.000 0.456 324 W N 0.161 121.507 121.300 0.077 0.000 2.611 324 W HA 0.010 4.671 4.660 0.002 0.000 0.251 324 W C 1.404 177.961 176.519 0.064 0.000 1.265 324 W CA -0.160 57.217 57.345 0.054 0.000 1.295 324 W CB -0.898 28.575 29.460 0.021 0.000 1.129 324 W HN -0.028 nan 8.180 nan 0.000 0.630 325 F N 3.031 122.715 119.950 -0.443 0.000 2.069 325 F HA -0.141 4.387 4.527 0.002 0.000 0.298 325 F C 2.779 178.586 175.800 0.011 0.000 1.113 325 F CA 3.194 61.038 58.000 -0.261 0.000 1.214 325 F CB -0.793 37.973 39.000 -0.391 0.000 0.978 325 F HN -0.077 nan 8.300 nan 0.000 0.474 326 A N 0.155 123.066 122.820 0.151 0.000 2.042 326 A HA -0.208 4.113 4.320 0.002 0.000 0.222 326 A C 2.261 179.867 177.584 0.036 0.000 1.167 326 A CA 1.790 53.890 52.037 0.106 0.000 0.649 326 A CB -1.569 17.494 19.000 0.104 0.000 0.809 326 A HN 0.511 nan 8.150 nan 0.000 0.457 327 A N -0.647 122.205 122.820 0.054 0.000 2.172 327 A HA 0.137 4.458 4.320 0.002 0.000 0.216 327 A C 1.857 179.454 177.584 0.023 0.000 1.154 327 A CA 1.052 53.124 52.037 0.060 0.000 0.701 327 A CB -0.510 18.558 19.000 0.112 0.000 0.789 327 A HN 0.508 nan 8.150 nan 0.000 0.465 328 L N -1.169 120.020 121.223 -0.056 0.000 2.478 328 L HA 0.084 4.425 4.340 0.002 0.000 0.223 328 L C 1.818 178.687 176.870 -0.001 0.000 1.140 328 L CA 0.534 55.331 54.840 -0.071 0.000 0.842 328 L CB -0.476 41.428 42.059 -0.258 0.000 0.953 328 L HN 0.538 nan 8.230 nan 0.000 0.452 329 G N 0.773 109.571 108.800 -0.003 0.000 2.203 329 G HA2 -0.297 3.664 3.960 0.002 0.000 0.263 329 G HA3 -0.297 3.664 3.960 0.002 0.000 0.263 329 G C 0.285 175.179 174.900 -0.009 0.000 1.012 329 G CA 0.101 45.218 45.100 0.029 0.000 0.749 329 G HN 0.275 nan 8.290 nan 0.000 0.512 330 L N -0.557 120.628 121.223 -0.062 0.000 2.436 330 L HA 0.736 5.077 4.340 0.002 0.000 0.265 330 L C 1.081 177.723 176.870 -0.379 0.000 1.168 330 L CA -0.311 54.412 54.840 -0.196 0.000 0.815 330 L CB 0.809 42.864 42.059 -0.006 0.000 1.109 330 L HN 0.602 nan 8.230 nan 0.000 0.462 331 R N 1.098 121.154 120.500 -0.741 0.000 2.712 331 R HA 0.503 4.844 4.340 0.002 0.000 0.272 331 R C -2.121 174.082 176.300 -0.161 0.000 1.032 331 R CA -1.055 54.806 56.100 -0.398 0.000 0.874 331 R CB 1.502 31.532 30.300 -0.450 0.000 1.256 331 R HN 0.639 nan 8.270 nan 0.000 0.468 332 W N 1.954 123.196 121.300 -0.097 0.000 3.118 332 W HA 0.369 5.031 4.660 0.002 0.000 0.328 332 W C -1.125 175.484 176.519 0.150 0.000 1.239 332 W CA -1.093 56.297 57.345 0.074 0.000 1.176 332 W CB 1.931 31.339 29.460 -0.087 0.000 1.433 332 W HN 0.715 nan 8.180 nan 0.000 0.562 333 Y N 1.136 121.319 120.300 -0.194 0.000 2.314 333 Y HA 0.520 5.071 4.550 0.002 0.000 0.334 333 Y C 0.842 176.981 175.900 0.399 0.000 1.266 333 Y CA 0.201 58.307 58.100 0.010 0.000 1.391 333 Y CB 0.193 38.526 38.460 -0.211 0.000 1.306 333 Y HN 0.350 nan 8.280 nan 0.000 0.558 334 A N 2.007 125.102 122.820 0.458 0.000 1.970 334 A HA 0.053 4.374 4.320 0.002 0.000 0.216 334 A C 0.566 178.522 177.584 0.620 0.000 1.170 334 A CA 0.408 52.761 52.037 0.527 0.000 0.645 334 A CB -0.303 18.836 19.000 0.233 0.000 0.816 334 A HN 0.657 nan 8.150 nan 0.000 0.447 335 L N 2.190 123.731 121.223 0.529 0.000 2.259 335 L HA 0.385 4.727 4.340 0.002 0.000 0.288 335 L C -2.499 174.558 176.870 0.311 0.000 1.051 335 L CA -2.317 52.736 54.840 0.355 0.000 0.824 335 L CB 1.393 43.583 42.059 0.219 0.000 1.206 335 L HN 0.011 nan 8.230 nan 0.000 0.429 336 P HA 0.307 nan 4.420 nan 0.000 0.287 336 P C -1.296 175.928 177.300 -0.126 0.000 1.294 336 P CA -0.393 62.587 63.100 -0.200 0.000 0.776 336 P CB 1.477 32.638 31.700 -0.898 0.000 0.889 337 A N 4.436 127.180 122.820 -0.128 0.000 2.984 337 A HA 0.331 4.652 4.320 0.002 0.000 0.320 337 A C -0.144 177.195 177.584 -0.409 0.000 1.142 337 A CA -0.587 51.287 52.037 -0.273 0.000 0.772 337 A CB 0.292 19.162 19.000 -0.217 0.000 1.195 337 A HN 0.294 nan 8.150 nan 0.000 0.459 338 V N 2.133 121.661 119.914 -0.643 0.000 2.644 338 V HA 0.109 4.230 4.120 0.002 0.000 0.305 338 V C 1.343 177.055 176.094 -0.637 0.000 1.053 338 V CA 1.719 63.635 62.300 -0.640 0.000 1.186 338 V CB 1.024 32.344 31.823 -0.837 0.000 0.895 338 V HN 1.109 nan 8.190 nan 0.000 0.490 339 S N 1.287 116.816 115.700 -0.285 0.000 2.900 339 S HA 0.086 4.557 4.470 0.002 0.000 0.253 339 S C 0.689 175.283 174.600 -0.011 0.000 1.029 339 S CA -0.034 58.079 58.200 -0.144 0.000 1.096 339 S CB -0.066 63.073 63.200 -0.102 0.000 1.067 339 S HN 0.837 nan 8.310 nan 0.000 0.610 340 N N 0.994 119.698 118.700 0.007 0.000 2.187 340 N HA 0.310 5.051 4.740 0.002 0.000 0.212 340 N C -0.056 175.525 175.510 0.118 0.000 1.152 340 N CA -0.327 52.764 53.050 0.068 0.000 0.872 340 N CB -0.189 38.338 38.487 0.067 0.000 1.025 340 N HN 0.374 nan 8.380 nan 0.000 0.514 341 M N 0.783 120.477 119.600 0.156 0.000 2.342 341 M HA 0.326 4.807 4.480 0.002 0.000 0.332 341 M C -0.428 176.030 176.300 0.263 0.000 1.166 341 M CA -0.857 54.584 55.300 0.236 0.000 1.086 341 M CB 2.261 35.048 32.600 0.311 0.000 1.541 341 M HN 0.052 nan 8.290 nan 0.000 0.462 342 L N 3.270 124.620 121.223 0.212 0.000 2.289 342 L HA 0.474 4.815 4.340 0.002 0.000 0.285 342 L C -1.219 175.754 176.870 0.172 0.000 1.049 342 L CA -0.840 54.103 54.840 0.171 0.000 0.804 342 L CB 0.962 43.073 42.059 0.086 0.000 1.195 342 L HN 0.591 nan 8.230 nan 0.000 0.428 343 L N 5.429 126.750 121.223 0.163 0.000 2.265 343 L HA 0.425 4.766 4.340 0.002 0.000 0.289 343 L C -0.429 176.447 176.870 0.010 0.000 1.033 343 L CA 0.225 55.038 54.840 -0.044 0.000 0.814 343 L CB 1.029 43.047 42.059 -0.069 0.000 1.203 343 L HN 0.607 nan 8.230 nan 0.000 0.423 344 E N 6.660 126.786 120.200 -0.123 0.000 2.134 344 E HA 0.404 4.755 4.350 0.002 0.000 0.278 344 E C -1.501 175.011 176.600 -0.146 0.000 0.959 344 E CA -0.378 55.968 56.400 -0.091 0.000 0.783 344 E CB 0.988 30.634 29.700 -0.091 0.000 1.095 344 E HN 0.730 nan 8.360 nan 0.000 0.399 345 I N 2.288 122.784 120.570 -0.124 0.000 2.534 345 I HA 0.260 4.431 4.170 0.002 0.000 0.288 345 I C 0.837 176.763 176.117 -0.319 0.000 1.077 345 I CA -0.810 60.291 61.300 -0.332 0.000 1.051 345 I CB 2.083 39.802 38.000 -0.468 0.000 1.234 345 I HN 0.756 nan 8.210 nan 0.000 0.425 346 G N 4.095 112.740 108.800 -0.258 0.000 2.361 346 G HA2 -0.134 3.827 3.960 0.002 0.000 0.294 346 G HA3 -0.134 3.827 3.960 0.002 0.000 0.294 346 G C 1.045 176.044 174.900 0.165 0.000 1.004 346 G CA 0.913 46.075 45.100 0.103 0.000 0.870 346 G HN 1.631 nan 8.290 nan 0.000 0.510 347 G N -2.084 106.742 108.800 0.042 0.000 2.225 347 G HA2 -0.246 3.715 3.960 0.002 0.000 0.254 347 G HA3 -0.246 3.715 3.960 0.002 0.000 0.254 347 G C 0.508 175.364 174.900 -0.075 0.000 0.988 347 G CA 0.492 45.609 45.100 0.028 0.000 0.625 347 G HN 1.247 nan 8.290 nan 0.000 0.527 348 L N 0.737 121.857 121.223 -0.171 0.000 2.375 348 L HA 0.585 4.926 4.340 0.002 0.000 0.271 348 L C 0.338 176.950 176.870 -0.429 0.000 1.107 348 L CA -0.401 54.199 54.840 -0.400 0.000 0.806 348 L CB 1.058 42.767 42.059 -0.583 0.000 1.146 348 L HN 0.181 nan 8.230 nan 0.000 0.447 349 E N 2.369 122.229 120.200 -0.566 0.000 2.191 349 E HA 0.365 4.716 4.350 0.002 0.000 0.263 349 E C -1.530 174.716 176.600 -0.590 0.000 0.881 349 E CA -0.431 55.724 56.400 -0.408 0.000 0.757 349 E CB 1.758 31.333 29.700 -0.209 0.000 1.147 349 E HN 0.261 nan 8.360 nan 0.000 0.414 350 F N 1.940 121.853 119.950 -0.063 0.000 2.293 350 F HA 0.097 4.625 4.527 0.002 0.000 0.370 350 F C 1.527 177.358 175.800 0.051 0.000 1.090 350 F CA -0.520 57.471 58.000 -0.016 0.000 1.133 350 F CB 1.167 40.137 39.000 -0.049 0.000 1.360 350 F HN 0.422 nan 8.300 nan 0.000 0.489 351 S N 1.333 117.127 115.700 0.156 0.000 2.474 351 S HA 0.202 4.673 4.470 0.002 0.000 0.235 351 S C 0.777 175.502 174.600 0.207 0.000 0.997 351 S CA 0.364 58.656 58.200 0.153 0.000 0.949 351 S CB -0.006 63.263 63.200 0.115 0.000 0.766 351 S HN 0.502 nan 8.310 nan 0.000 0.517 352 A N 0.401 123.391 122.820 0.283 0.000 2.375 352 A HA 0.833 5.155 4.320 0.002 0.000 0.291 352 A C -0.242 177.599 177.584 0.427 0.000 1.160 352 A CA -0.196 52.031 52.037 0.316 0.000 0.747 352 A CB 1.121 20.274 19.000 0.254 0.000 1.170 352 A HN 1.077 nan 8.150 nan 0.000 0.458 353 A N 4.124 127.151 122.820 0.345 0.000 3.200 353 A HA 0.611 4.932 4.320 0.002 0.000 0.274 353 A C -3.086 174.670 177.584 0.286 0.000 1.220 353 A CA -0.808 51.405 52.037 0.293 0.000 0.904 353 A CB 0.411 19.578 19.000 0.278 0.000 1.415 353 A HN 0.522 nan 8.150 nan 0.000 0.630 354 P HA 0.467 nan 4.420 nan 0.000 0.268 354 P C -0.732 176.585 177.300 0.028 0.000 1.205 354 P CA 0.378 63.443 63.100 -0.059 0.000 0.771 354 P CB 0.370 31.988 31.700 -0.137 0.000 0.858 355 F N -0.366 119.537 119.950 -0.078 0.000 2.603 355 F HA 0.802 5.330 4.527 0.002 0.000 0.317 355 F C -0.736 175.000 175.800 -0.106 0.000 1.066 355 F CA -1.211 56.754 58.000 -0.057 0.000 0.941 355 F CB 1.610 40.437 39.000 -0.289 0.000 1.291 355 F HN 0.427 nan 8.300 nan 0.000 0.472 356 S N -0.251 115.564 115.700 0.191 0.000 2.537 356 S HA 0.861 5.332 4.470 0.002 0.000 0.271 356 S C -0.740 173.834 174.600 -0.044 0.000 1.148 356 S CA -0.189 58.049 58.200 0.063 0.000 0.868 356 S CB 1.349 64.666 63.200 0.195 0.000 1.115 356 S HN 1.456 nan 8.310 nan 0.000 0.461 357 G N 0.298 109.016 108.800 -0.137 0.000 2.890 357 G HA2 0.729 4.690 3.960 0.002 0.000 0.199 357 G HA3 0.729 4.690 3.960 0.002 0.000 0.199 357 G C -1.151 173.764 174.900 0.025 0.000 1.729 357 G CA -0.042 44.897 45.100 -0.269 0.000 0.767 357 G HN 1.237 nan 8.290 nan 0.000 0.804 358 W N -1.741 119.564 121.300 0.009 0.000 3.066 358 W HA 0.779 5.440 4.660 0.002 0.000 0.330 358 W C -1.889 174.626 176.519 -0.008 0.000 1.253 358 W CA -2.178 55.188 57.345 0.034 0.000 1.187 358 W CB 0.320 29.845 29.460 0.108 0.000 1.434 358 W HN 0.334 nan 8.180 nan 0.000 0.572 359 Y N 2.622 123.117 120.300 0.325 0.000 2.336 359 Y HA 0.366 4.917 4.550 0.002 0.000 0.331 359 Y C 0.819 176.776 175.900 0.095 0.000 1.211 359 Y CA -0.635 57.527 58.100 0.104 0.000 1.346 359 Y CB 1.239 39.642 38.460 -0.096 0.000 1.271 359 Y HN 0.463 nan 8.280 nan 0.000 0.538 360 M N 2.104 121.855 119.600 0.252 0.000 2.238 360 M HA 0.210 4.691 4.480 0.002 0.000 0.350 360 M C 0.989 177.284 176.300 -0.008 0.000 1.138 360 M CA -0.295 55.080 55.300 0.125 0.000 1.040 360 M CB 1.174 33.826 32.600 0.086 0.000 1.639 360 M HN 0.831 nan 8.290 nan 0.000 0.451 361 S N 1.303 116.951 115.700 -0.086 0.000 2.392 361 S HA -0.208 4.263 4.470 0.002 0.000 0.232 361 S C 1.519 175.970 174.600 -0.248 0.000 1.041 361 S CA 2.228 60.295 58.200 -0.222 0.000 1.026 361 S CB -1.448 61.667 63.200 -0.142 0.000 0.845 361 S HN 0.930 nan 8.310 nan 0.000 0.465 362 T N 0.489 114.930 114.554 -0.188 0.000 2.881 362 T HA -0.071 4.280 4.350 0.002 0.000 0.270 362 T C 1.554 176.094 174.700 -0.267 0.000 1.068 362 T CA 1.287 63.230 62.100 -0.262 0.000 1.131 362 T CB -0.627 68.045 68.868 -0.326 0.000 0.871 362 T HN 0.632 nan 8.240 nan 0.000 0.479 363 E N 0.974 121.041 120.200 -0.223 0.000 2.077 363 E HA -0.048 4.304 4.350 0.002 0.000 0.193 363 E C 2.072 178.417 176.600 -0.424 0.000 0.989 363 E CA 1.379 57.653 56.400 -0.209 0.000 0.800 363 E CB -0.312 29.401 29.700 0.022 0.000 0.746 363 E HN 0.596 nan 8.360 nan 0.000 0.452 364 I N 0.363 120.545 120.570 -0.647 0.000 2.368 364 I HA -0.047 4.124 4.170 0.002 0.000 0.238 364 I C 2.648 178.408 176.117 -0.596 0.000 1.076 364 I CA 0.868 61.601 61.300 -0.945 0.000 1.397 364 I CB -0.659 36.655 38.000 -1.144 0.000 1.141 364 I HN 0.102 nan 8.210 nan 0.000 0.430 365 G N 0.324 108.872 108.800 -0.420 0.000 2.442 365 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 365 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 365 G C 1.610 176.387 174.900 -0.204 0.000 1.141 365 G CA 1.755 46.701 45.100 -0.256 0.000 0.763 365 G HN 0.324 nan 8.290 nan 0.000 0.554 366 T N -0.360 114.051 114.554 -0.239 0.000 3.044 366 T HA 0.113 4.465 4.350 0.002 0.000 0.237 366 T C 2.521 177.111 174.700 -0.183 0.000 1.001 366 T CA 0.257 62.241 62.100 -0.195 0.000 1.160 366 T CB 0.116 68.852 68.868 -0.221 0.000 0.889 366 T HN 0.036 nan 8.240 nan 0.000 0.442 367 R N 1.826 122.195 120.500 -0.219 0.000 2.052 367 R HA 0.101 4.442 4.340 0.002 0.000 0.226 367 R C 2.041 178.225 176.300 -0.193 0.000 1.145 367 R CA 1.141 57.125 56.100 -0.194 0.000 0.952 367 R CB -1.048 29.137 30.300 -0.192 0.000 0.847 367 R HN 0.342 nan 8.270 nan 0.000 0.431 368 D N 1.152 121.383 120.400 -0.282 0.000 2.092 368 D HA -0.122 4.519 4.640 0.002 0.000 0.193 368 D C 2.148 178.379 176.300 -0.115 0.000 0.994 368 D CA 1.191 55.023 54.000 -0.281 0.000 0.828 368 D CB -0.158 40.099 40.800 -0.905 0.000 0.963 368 D HN 0.139 nan 8.370 nan 0.000 0.450 369 L N -0.219 120.880 121.223 -0.207 0.000 2.162 369 L HA -0.028 4.313 4.340 0.002 0.000 0.205 369 L C 2.256 179.155 176.870 0.048 0.000 1.086 369 L CA 0.603 55.425 54.840 -0.029 0.000 0.778 369 L CB 0.022 42.038 42.059 -0.071 0.000 0.928 369 L HN 0.086 nan 8.230 nan 0.000 0.446 370 C N -1.609 117.679 119.300 -0.020 0.000 2.912 370 C HA 0.147 4.608 4.460 0.002 0.000 0.274 370 C C 0.753 175.735 174.990 -0.013 0.000 1.248 370 C CA -1.000 58.021 59.018 0.004 0.000 1.694 370 C CB -0.531 27.198 27.740 -0.019 0.000 2.024 370 C HN 0.313 nan 8.230 nan 0.000 0.605 371 D N 2.896 123.254 120.400 -0.070 0.000 2.488 371 D HA 0.029 4.670 4.640 0.002 0.000 0.238 371 D C -1.027 175.251 176.300 -0.037 0.000 1.138 371 D CA -1.228 52.709 54.000 -0.106 0.000 0.873 371 D CB 0.628 41.198 40.800 -0.384 0.000 1.183 371 D HN 0.200 nan 8.370 nan 0.000 0.458 372 P HA -0.162 nan 4.420 nan 0.000 0.217 372 P C 0.727 178.123 177.300 0.160 0.000 1.150 372 P CA 1.349 64.538 63.100 0.149 0.000 0.832 372 P CB -0.024 31.780 31.700 0.174 0.000 0.787 373 H N -2.003 117.082 119.070 0.026 0.000 2.555 373 H HA 0.338 4.895 4.556 0.002 0.000 0.283 373 H C 0.984 176.326 175.328 0.024 0.000 1.037 373 H CA -0.177 55.883 56.048 0.021 0.000 1.169 373 H CB -0.223 29.550 29.762 0.019 0.000 1.375 373 H HN 0.003 nan 8.280 nan 0.000 0.582 374 R N -0.287 120.113 120.500 -0.166 0.000 3.066 374 R HA 0.178 4.519 4.340 0.002 0.000 0.143 374 R C 1.119 177.403 176.300 -0.028 0.000 1.187 374 R CA -0.753 55.290 56.100 -0.095 0.000 0.722 374 R CB -0.836 29.418 30.300 -0.076 0.000 1.366 374 R HN 0.091 nan 8.270 nan 0.000 0.421 375 Y N 1.640 121.961 120.300 0.034 0.000 2.403 375 Y HA -0.141 4.410 4.550 0.002 0.000 0.291 375 Y C 0.809 176.741 175.900 0.053 0.000 1.143 375 Y CA 1.303 59.443 58.100 0.066 0.000 1.257 375 Y CB -0.372 38.173 38.460 0.141 0.000 0.984 375 Y HN 0.516 nan 8.280 nan 0.000 0.550 376 N N 0.587 119.384 118.700 0.161 0.000 2.699 376 N HA -0.236 4.505 4.740 0.002 0.000 0.256 376 N C 0.452 176.051 175.510 0.148 0.000 0.993 376 N CA 0.820 53.943 53.050 0.121 0.000 0.759 376 N CB -1.350 37.191 38.487 0.089 0.000 0.906 376 N HN 0.664 nan 8.380 nan 0.000 0.541 377 I N -3.701 116.972 120.570 0.172 0.000 3.684 377 I HA 0.043 4.214 4.170 0.002 0.000 0.304 377 I C 1.624 177.850 176.117 0.182 0.000 1.278 377 I CA -0.272 61.131 61.300 0.171 0.000 1.272 377 I CB -0.121 37.987 38.000 0.181 0.000 1.029 377 I HN 0.097 nan 8.210 nan 0.000 0.458 378 L N 1.794 123.131 121.223 0.189 0.000 1.997 378 L HA -0.259 4.082 4.340 0.002 0.000 0.216 378 L C 2.604 179.692 176.870 0.363 0.000 1.074 378 L CA 2.114 57.101 54.840 0.245 0.000 0.763 378 L CB -0.965 41.208 42.059 0.189 0.000 0.890 378 L HN 0.441 nan 8.230 nan 0.000 0.434 379 E N -1.000 119.413 120.200 0.355 0.000 2.051 379 E HA -0.241 4.110 4.350 0.002 0.000 0.192 379 E C 1.794 178.445 176.600 0.085 0.000 0.991 379 E CA 1.375 57.911 56.400 0.227 0.000 0.799 379 E CB 0.012 29.770 29.700 0.097 0.000 0.748 379 E HN 0.534 nan 8.360 nan 0.000 0.449 380 D N -0.054 120.400 120.400 0.089 0.000 2.104 380 D HA -0.158 4.483 4.640 0.002 0.000 0.194 380 D C 2.041 178.367 176.300 0.043 0.000 0.994 380 D CA 1.073 55.096 54.000 0.039 0.000 0.830 380 D CB -0.200 40.633 40.800 0.056 0.000 0.959 380 D HN 0.121 nan 8.370 nan 0.000 0.452 381 V N 1.425 121.428 119.914 0.149 0.000 2.515 381 V HA -0.181 3.940 4.120 0.002 0.000 0.250 381 V C 2.527 178.728 176.094 0.178 0.000 1.058 381 V CA 1.508 63.955 62.300 0.245 0.000 1.064 381 V CB -0.712 31.341 31.823 0.383 0.000 0.675 381 V HN 0.160 nan 8.190 nan 0.000 0.461 382 A N -0.100 122.830 122.820 0.184 0.000 1.858 382 A HA -0.074 4.247 4.320 0.002 0.000 0.216 382 A C 1.568 179.132 177.584 -0.033 0.000 1.190 382 A CA 1.390 53.526 52.037 0.165 0.000 0.617 382 A CB -0.587 18.576 19.000 0.273 0.000 0.827 382 A HN 0.309 nan 8.150 nan 0.000 0.443 386 D N 1.844 122.156 120.400 -0.147 0.000 2.772 386 D HA -0.129 4.512 4.640 0.002 0.000 0.233 386 D C -0.859 175.408 176.300 -0.055 0.000 1.143 386 D CA 0.907 54.846 54.000 -0.102 0.000 0.700 386 D CB -0.728 40.028 40.800 -0.073 0.000 1.076 386 D HN 0.391 nan 8.370 nan 0.000 0.430 387 L N 0.084 121.277 121.223 -0.049 0.000 2.379 387 L HA 0.310 4.651 4.340 0.002 0.000 0.269 387 L C 0.985 177.805 176.870 -0.083 0.000 1.084 387 L CA -0.694 54.144 54.840 -0.004 0.000 0.802 387 L CB 0.912 43.031 42.059 0.101 0.000 1.175 387 L HN -0.065 nan 8.230 nan 0.000 0.448 388 D N 1.202 121.576 120.400 -0.043 0.000 2.435 388 D HA -0.006 4.635 4.640 0.002 0.000 0.230 388 D C 0.937 177.089 176.300 -0.247 0.000 1.215 388 D CA -0.155 53.785 54.000 -0.101 0.000 0.947 388 D CB 0.928 41.718 40.800 -0.017 0.000 1.048 388 D HN 0.633 nan 8.370 nan 0.000 0.512 389 T N 0.889 115.113 114.554 -0.550 0.000 3.219 389 T HA 0.090 4.441 4.350 0.002 0.000 0.249 389 T C 1.615 175.997 174.700 -0.530 0.000 1.099 389 T CA -0.092 61.290 62.100 -1.197 0.000 0.988 389 T CB 0.139 68.150 68.868 -1.429 0.000 0.999 389 T HN 0.239 nan 8.240 nan 0.000 0.550 390 R N 0.499 120.856 120.500 -0.238 0.000 2.075 390 R HA 0.044 4.385 4.340 0.002 0.000 0.232 390 R C 1.010 177.320 176.300 0.018 0.000 1.126 390 R CA 1.181 57.227 56.100 -0.090 0.000 0.963 390 R CB -0.153 30.113 30.300 -0.056 0.000 0.858 390 R HN 0.410 nan 8.270 nan 0.000 0.435 391 T N -1.885 112.723 114.554 0.089 0.000 2.893 391 T HA 0.130 4.481 4.350 0.002 0.000 0.291 391 T C 1.039 175.928 174.700 0.316 0.000 1.028 391 T CA -0.481 61.717 62.100 0.164 0.000 0.995 391 T CB 1.880 70.810 68.868 0.103 0.000 1.051 391 T HN 0.293 nan 8.240 nan 0.000 0.470 392 T N 0.389 115.089 114.554 0.244 0.000 2.951 392 T HA -0.073 4.278 4.350 0.002 0.000 0.268 392 T C 2.098 176.853 174.700 0.093 0.000 1.073 392 T CA 1.443 63.644 62.100 0.167 0.000 1.134 392 T CB -0.619 68.289 68.868 0.066 0.000 0.884 392 T HN 0.651 nan 8.240 nan 0.000 0.479 393 S N 2.285 118.044 115.700 0.098 0.000 2.500 393 S HA -0.096 4.375 4.470 0.002 0.000 0.239 393 S C 2.144 176.791 174.600 0.079 0.000 0.989 393 S CA 0.922 59.161 58.200 0.066 0.000 0.951 393 S CB -0.896 62.337 63.200 0.055 0.000 0.759 393 S HN 0.763 nan 8.310 nan 0.000 0.523 394 S N 1.634 117.417 115.700 0.138 0.000 2.527 394 S HA 0.235 4.706 4.470 0.002 0.000 0.222 394 S C 0.987 175.666 174.600 0.131 0.000 0.985 394 S CA 0.284 58.572 58.200 0.145 0.000 0.921 394 S CB -0.951 62.370 63.200 0.202 0.000 0.772 394 S HN 0.623 nan 8.310 nan 0.000 0.529 395 L N 0.605 121.872 121.223 0.074 0.000 3.865 395 L HA -0.181 4.160 4.340 0.002 0.000 0.408 395 L C 1.696 178.558 176.870 -0.014 0.000 1.209 395 L CA 0.729 55.549 54.840 -0.032 0.000 0.940 395 L CB -2.567 39.486 42.059 -0.009 0.000 1.971 395 L HN 0.737 nan 8.230 nan 0.000 0.899 396 W N 0.264 121.577 121.300 0.020 0.000 2.342 396 W HA -0.182 4.479 4.660 0.001 0.000 0.297 396 W C 1.718 178.256 176.519 0.033 0.000 1.213 396 W CA 1.458 58.818 57.345 0.026 0.000 1.251 396 W CB -0.781 28.690 29.460 0.019 0.000 1.136 396 W HN 0.299 nan 8.180 nan 0.000 0.526 397 K N 1.024 120.950 120.400 -0.790 0.000 2.057 397 K HA -0.156 4.165 4.320 0.002 0.000 0.206 397 K C 1.530 177.978 176.600 -0.254 0.000 1.050 397 K CA 2.294 58.159 56.287 -0.704 0.000 0.935 397 K CB -0.376 31.532 32.500 -0.987 0.000 0.715 397 K HN 0.074 nan 8.250 nan 0.000 0.439 398 D N 0.820 121.095 120.400 -0.208 0.000 2.097 398 D HA -0.122 4.519 4.640 0.002 0.000 0.195 398 D C 1.711 177.998 176.300 -0.023 0.000 0.989 398 D CA 1.198 55.138 54.000 -0.100 0.000 0.827 398 D CB 0.011 40.761 40.800 -0.083 0.000 0.966 398 D HN 0.099 nan 8.370 nan 0.000 0.456 399 K N 0.476 120.887 120.400 0.019 0.000 2.032 399 K HA -0.076 4.245 4.320 0.002 0.000 0.209 399 K C 2.211 178.875 176.600 0.107 0.000 1.048 399 K CA 1.237 57.569 56.287 0.075 0.000 0.927 399 K CB -0.193 32.374 32.500 0.111 0.000 0.712 399 K HN 0.096 nan 8.250 nan 0.000 0.441 400 A N 1.487 124.392 122.820 0.143 0.000 1.877 400 A HA -0.125 4.196 4.320 0.002 0.000 0.216 400 A C 2.390 180.055 177.584 0.135 0.000 1.186 400 A CA 1.852 54.005 52.037 0.193 0.000 0.620 400 A CB -0.827 18.329 19.000 0.261 0.000 0.822 400 A HN 0.343 nan 8.150 nan 0.000 0.443 401 A N -0.453 122.404 122.820 0.061 0.000 1.892 401 A HA -0.120 4.201 4.320 0.002 0.000 0.218 401 A C 2.258 179.849 177.584 0.011 0.000 1.188 401 A CA 2.133 54.178 52.037 0.014 0.000 0.631 401 A CB -1.176 17.795 19.000 -0.048 0.000 0.822 401 A HN 0.460 nan 8.150 nan 0.000 0.447 402 V N 0.324 120.250 119.914 0.021 0.000 2.287 402 V HA -0.244 3.877 4.120 0.002 0.000 0.248 402 V C 2.589 178.706 176.094 0.039 0.000 1.053 402 V CA 2.260 64.578 62.300 0.029 0.000 1.027 402 V CB -0.753 31.098 31.823 0.046 0.000 0.646 402 V HN 0.554 nan 8.190 nan 0.000 0.447 403 E N -0.198 120.051 120.200 0.080 0.000 2.110 403 E HA -0.140 4.211 4.350 0.002 0.000 0.193 403 E C 2.117 178.713 176.600 -0.007 0.000 0.988 403 E CA 1.185 57.652 56.400 0.112 0.000 0.804 403 E CB -0.309 29.467 29.700 0.127 0.000 0.745 403 E HN 0.594 nan 8.360 nan 0.000 0.458 404 I N 1.317 121.905 120.570 0.031 0.000 2.179 404 I HA -0.294 3.878 4.170 0.002 0.000 0.242 404 I C 1.792 177.850 176.117 -0.099 0.000 1.088 404 I CA 1.153 62.455 61.300 0.003 0.000 1.357 404 I CB -0.310 37.775 38.000 0.143 0.000 1.051 404 I HN 0.049 nan 8.210 nan 0.000 0.409 405 N N 0.561 119.215 118.700 -0.077 0.000 2.166 405 N HA -0.189 4.552 4.740 0.002 0.000 0.186 405 N C 1.683 177.130 175.510 -0.106 0.000 1.019 405 N CA 0.899 53.889 53.050 -0.100 0.000 0.856 405 N CB -0.206 38.234 38.487 -0.077 0.000 0.993 405 N HN 0.156 nan 8.380 nan 0.000 0.426 406 L N 0.710 121.864 121.223 -0.115 0.000 2.046 406 L HA -0.023 4.318 4.340 0.002 0.000 0.208 406 L C 2.002 178.704 176.870 -0.279 0.000 1.077 406 L CA 1.380 56.114 54.840 -0.177 0.000 0.747 406 L CB -0.842 41.086 42.059 -0.218 0.000 0.896 406 L HN 0.162 nan 8.230 nan 0.000 0.432 407 A N -1.162 121.425 122.820 -0.388 0.000 1.883 407 A HA -0.171 4.150 4.320 0.002 0.000 0.217 407 A C 2.277 179.756 177.584 -0.175 0.000 1.186 407 A CA 2.108 53.861 52.037 -0.474 0.000 0.624 407 A CB -1.164 17.193 19.000 -1.072 0.000 0.822 407 A HN 0.286 nan 8.150 nan 0.000 0.444 408 V N 0.012 119.849 119.914 -0.129 0.000 2.255 408 V HA -0.294 3.827 4.120 0.002 0.000 0.247 408 V C 2.607 178.708 176.094 0.013 0.000 1.051 408 V CA 2.143 64.420 62.300 -0.039 0.000 1.018 408 V CB -0.816 30.901 31.823 -0.177 0.000 0.641 408 V HN 0.574 nan 8.190 nan 0.000 0.445 409 L N -0.691 120.503 121.223 -0.050 0.000 2.012 409 L HA -0.255 4.087 4.340 0.002 0.000 0.210 409 L C 2.615 179.512 176.870 0.045 0.000 1.073 409 L CA 2.255 57.088 54.840 -0.011 0.000 0.748 409 L CB -0.813 41.233 42.059 -0.022 0.000 0.891 409 L HN 0.473 nan 8.230 nan 0.000 0.431 410 H N -0.342 118.678 119.070 -0.082 0.000 2.319 410 H HA -0.160 4.397 4.556 0.002 0.000 0.299 410 H C 2.355 177.667 175.328 -0.027 0.000 1.092 410 H CA 2.018 58.011 56.048 -0.091 0.000 1.302 410 H CB -0.073 29.573 29.762 -0.194 0.000 1.373 410 H HN 0.186 nan 8.280 nan 0.000 0.497 411 S N -0.377 115.278 115.700 -0.075 0.000 2.353 411 S HA -0.153 4.318 4.470 0.002 0.000 0.222 411 S C 2.107 176.678 174.600 -0.047 0.000 1.035 411 S CA 1.418 59.568 58.200 -0.083 0.000 1.025 411 S CB -0.662 62.574 63.200 0.060 0.000 0.902 411 S HN 0.395 nan 8.310 nan 0.000 0.440 412 F N 1.852 121.742 119.950 -0.101 0.000 2.134 412 F HA -0.155 4.374 4.527 0.002 0.000 0.299 412 F C 2.816 178.558 175.800 -0.095 0.000 1.097 412 F CA 1.202 59.163 58.000 -0.066 0.000 1.264 412 F CB -0.302 38.683 39.000 -0.026 0.000 1.001 412 F HN 0.217 nan 8.300 nan 0.000 0.479 413 Q N -0.504 119.327 119.800 0.051 0.000 2.167 413 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 413 Q C 2.108 178.037 176.000 -0.117 0.000 0.970 413 Q CA 1.073 56.855 55.803 -0.036 0.000 0.855 413 Q CB -0.267 28.446 28.738 -0.042 0.000 0.911 413 Q HN 0.342 nan 8.270 nan 0.000 0.438 414 L N 0.265 121.356 121.223 -0.219 0.000 2.056 414 L HA -0.029 4.312 4.340 0.002 0.000 0.207 414 L C 1.924 178.699 176.870 -0.158 0.000 1.078 414 L CA 1.851 56.544 54.840 -0.244 0.000 0.749 414 L CB -0.611 41.217 42.059 -0.385 0.000 0.901 414 L HN 0.097 nan 8.230 nan 0.000 0.433 415 A N -1.227 121.497 122.820 -0.161 0.000 2.235 415 A HA -0.021 4.300 4.320 0.002 0.000 0.208 415 A C 0.963 178.475 177.584 -0.119 0.000 1.172 415 A CA 0.254 52.200 52.037 -0.152 0.000 0.786 415 A CB -0.617 18.248 19.000 -0.225 0.000 0.804 415 A HN 0.487 nan 8.150 nan 0.000 0.479 416 K N -1.103 119.241 120.400 -0.093 0.000 3.148 416 K HA -0.128 4.193 4.320 0.002 0.000 0.267 416 K C -0.839 175.728 176.600 -0.056 0.000 0.996 416 K CA 0.628 56.875 56.287 -0.066 0.000 0.737 416 K CB -2.028 30.434 32.500 -0.063 0.000 1.308 416 K HN 0.240 nan 8.250 nan 0.000 0.470 417 V N 1.163 121.056 119.914 -0.035 0.000 2.448 417 V HA 0.149 4.270 4.120 0.002 0.000 0.295 417 V C 0.725 176.903 176.094 0.140 0.000 1.025 417 V CA -0.742 61.571 62.300 0.021 0.000 0.859 417 V CB 1.997 33.765 31.823 -0.091 0.000 0.988 417 V HN 0.288 nan 8.190 nan 0.000 0.431 418 T N 6.288 120.876 114.554 0.056 0.000 2.905 418 T HA 0.357 4.708 4.350 0.002 0.000 0.299 418 T C -0.256 174.490 174.700 0.077 0.000 1.024 418 T CA 0.947 62.994 62.100 -0.089 0.000 1.151 418 T CB 0.022 68.682 68.868 -0.347 0.000 0.987 418 T HN 0.571 nan 8.240 nan 0.000 0.535 419 I N 2.500 123.053 120.570 -0.028 0.000 2.828 419 I HA 0.589 4.761 4.170 0.002 0.000 0.295 419 I C -1.541 174.591 176.117 0.025 0.000 1.459 419 I CA -0.897 60.430 61.300 0.045 0.000 1.015 419 I CB 1.851 39.817 38.000 -0.057 0.000 1.345 419 I HN 0.461 nan 8.210 nan 0.000 0.449 420 V N 5.598 125.591 119.914 0.132 0.000 2.656 420 V HA 0.537 4.659 4.120 0.002 0.000 0.307 420 V C -1.057 175.090 176.094 0.089 0.000 1.051 420 V CA -0.238 62.142 62.300 0.134 0.000 0.893 420 V CB 2.169 34.162 31.823 0.283 0.000 0.999 420 V HN 0.886 nan 8.190 nan 0.000 0.426 421 D N 3.848 124.280 120.400 0.054 0.000 2.383 421 D HA 0.182 4.823 4.640 0.002 0.000 0.248 421 D C 1.248 177.559 176.300 0.018 0.000 1.170 421 D CA 0.195 54.218 54.000 0.038 0.000 0.977 421 D CB 0.427 41.224 40.800 -0.004 0.000 1.120 421 D HN 0.733 nan 8.370 nan 0.000 0.481 422 H N -0.498 118.500 119.070 -0.120 0.000 2.491 422 H HA -0.117 4.440 4.556 0.002 0.000 0.290 422 H C 0.907 176.106 175.328 -0.215 0.000 1.050 422 H CA 1.247 57.181 56.048 -0.189 0.000 1.309 422 H CB -0.501 29.093 29.762 -0.280 0.000 1.392 422 H HN 0.508 nan 8.280 nan 0.000 0.554 423 H N 1.079 119.951 119.070 -0.331 0.000 2.317 423 H HA 0.189 4.747 4.556 0.002 0.000 0.304 423 H C 2.540 177.842 175.328 -0.043 0.000 1.067 423 H CA 1.233 57.173 56.048 -0.179 0.000 1.352 423 H CB -0.308 29.317 29.762 -0.230 0.000 1.398 423 H HN 0.479 nan 8.280 nan 0.000 0.510 424 A N 1.591 124.460 122.820 0.082 0.000 1.908 424 A HA -0.143 4.178 4.320 0.002 0.000 0.218 424 A C 2.693 180.345 177.584 0.114 0.000 1.181 424 A CA 1.977 54.069 52.037 0.090 0.000 0.627 424 A CB -0.914 18.132 19.000 0.076 0.000 0.818 424 A HN 0.438 nan 8.150 nan 0.000 0.445 425 A N -0.220 122.666 122.820 0.110 0.000 1.865 425 A HA -0.152 4.169 4.320 0.002 0.000 0.217 425 A C 2.480 180.163 177.584 0.164 0.000 1.191 425 A CA 2.852 54.974 52.037 0.143 0.000 0.623 425 A CB -1.558 17.513 19.000 0.118 0.000 0.826 425 A HN 0.814 nan 8.150 nan 0.000 0.444 426 T N -2.734 111.896 114.554 0.128 0.000 2.867 426 T HA -0.083 4.268 4.350 0.002 0.000 0.268 426 T C 1.687 176.515 174.700 0.214 0.000 1.057 426 T CA 1.402 63.605 62.100 0.171 0.000 1.136 426 T CB -0.712 68.221 68.868 0.108 0.000 0.874 426 T HN 0.050 nan 8.240 nan 0.000 0.466 427 V N 2.646 122.659 119.914 0.165 0.000 2.358 427 V HA -0.159 3.962 4.120 0.002 0.000 0.246 427 V C 3.209 179.390 176.094 0.146 0.000 1.047 427 V CA 2.092 64.479 62.300 0.144 0.000 1.035 427 V CB -0.784 31.106 31.823 0.112 0.000 0.658 427 V HN 0.807 nan 8.190 nan 0.000 0.452 428 S N -0.350 115.447 115.700 0.161 0.000 2.402 428 S HA -0.220 4.251 4.470 0.002 0.000 0.229 428 S C 1.982 176.700 174.600 0.196 0.000 1.021 428 S CA 1.540 59.836 58.200 0.160 0.000 0.974 428 S CB -0.710 62.592 63.200 0.170 0.000 0.800 428 S HN 0.513 nan 8.310 nan 0.000 0.484 429 F N 2.116 122.130 119.950 0.107 0.000 2.186 429 F HA 0.101 4.630 4.527 0.002 0.000 0.299 429 F C 2.241 178.130 175.800 0.149 0.000 1.090 429 F CA 1.138 59.216 58.000 0.129 0.000 1.307 429 F CB -0.334 38.720 39.000 0.089 0.000 1.019 429 F HN 0.105 nan 8.300 nan 0.000 0.489 430 M N 0.389 120.051 119.600 0.103 0.000 2.117 430 M HA -0.218 4.263 4.480 0.002 0.000 0.262 430 M C 2.284 178.553 176.300 -0.051 0.000 1.065 430 M CA 1.600 56.911 55.300 0.018 0.000 1.114 430 M CB -1.380 31.279 32.600 0.098 0.000 1.361 430 M HN 0.168 nan 8.290 nan 0.000 0.408 431 K N -0.933 119.469 120.400 0.004 0.000 2.057 431 K HA -0.238 4.083 4.320 0.002 0.000 0.207 431 K C 2.068 178.643 176.600 -0.042 0.000 1.049 431 K CA 1.676 57.962 56.287 -0.003 0.000 0.931 431 K CB -0.219 32.304 32.500 0.038 0.000 0.714 431 K HN 0.311 nan 8.250 nan 0.000 0.440 432 H N 0.682 119.658 119.070 -0.158 0.000 2.353 432 H HA -0.067 4.490 4.556 0.002 0.000 0.300 432 H C 1.836 176.986 175.328 -0.296 0.000 1.090 432 H CA 1.863 57.789 56.048 -0.204 0.000 1.327 432 H CB -0.147 29.468 29.762 -0.244 0.000 1.383 432 H HN 0.143 nan 8.280 nan 0.000 0.508 433 L N -0.236 120.686 121.223 -0.502 0.000 2.012 433 L HA -0.193 4.148 4.340 0.002 0.000 0.210 433 L C 2.346 179.052 176.870 -0.273 0.000 1.073 433 L CA 1.952 56.530 54.840 -0.438 0.000 0.748 433 L CB -0.512 41.357 42.059 -0.316 0.000 0.891 433 L HN 0.403 nan 8.230 nan 0.000 0.431 434 D N -0.178 120.110 120.400 -0.186 0.000 2.097 434 D HA -0.195 4.446 4.640 0.002 0.000 0.195 434 D C 1.917 178.142 176.300 -0.125 0.000 0.989 434 D CA 1.244 55.173 54.000 -0.118 0.000 0.827 434 D CB 0.080 40.838 40.800 -0.070 0.000 0.966 434 D HN 0.153 nan 8.370 nan 0.000 0.456 435 N N 0.450 119.063 118.700 -0.144 0.000 2.104 435 N HA -0.139 4.602 4.740 0.002 0.000 0.190 435 N C 1.606 177.031 175.510 -0.143 0.000 1.024 435 N CA 0.890 53.874 53.050 -0.109 0.000 0.853 435 N CB -0.275 38.175 38.487 -0.063 0.000 1.008 435 N HN 0.336 nan 8.380 nan 0.000 0.424 436 E N 0.545 120.571 120.200 -0.291 0.000 2.152 436 E HA -0.132 4.219 4.350 0.002 0.000 0.192 436 E C 1.883 178.393 176.600 -0.150 0.000 0.983 436 E CA 0.501 56.739 56.400 -0.270 0.000 0.818 436 E CB -0.094 29.329 29.700 -0.461 0.000 0.758 436 E HN 0.325 nan 8.360 nan 0.000 0.467 437 Q N 1.581 121.300 119.800 -0.135 0.000 2.020 437 Q HA -0.127 4.215 4.340 0.002 0.000 0.202 437 Q C 1.808 177.776 176.000 -0.054 0.000 0.982 437 Q CA 1.807 57.565 55.803 -0.074 0.000 0.838 437 Q CB -0.027 28.670 28.738 -0.067 0.000 0.899 437 Q HN 0.107 nan 8.270 nan 0.000 0.423 438 K N -0.646 119.721 120.400 -0.056 0.000 2.097 438 K HA -0.022 4.299 4.320 0.002 0.000 0.205 438 K C 1.982 178.566 176.600 -0.028 0.000 1.050 438 K CA 1.109 57.374 56.287 -0.036 0.000 0.938 438 K CB -0.181 32.300 32.500 -0.032 0.000 0.718 438 K HN 0.258 nan 8.250 nan 0.000 0.442 439 A N 1.153 123.955 122.820 -0.031 0.000 1.898 439 A HA -0.038 4.283 4.320 0.002 0.000 0.214 439 A C 1.707 179.284 177.584 -0.012 0.000 1.183 439 A CA 1.047 53.079 52.037 -0.007 0.000 0.622 439 A CB 0.038 19.050 19.000 0.020 0.000 0.824 439 A HN 0.159 nan 8.150 nan 0.000 0.444 440 R N -2.355 118.128 120.500 -0.030 0.000 2.541 440 R HA 0.280 4.621 4.340 0.002 0.000 0.332 440 R C 0.771 177.066 176.300 -0.008 0.000 0.951 440 R CA 0.458 56.548 56.100 -0.017 0.000 1.136 440 R CB 0.664 30.949 30.300 -0.025 0.000 1.449 440 R HN 0.667 nan 8.270 nan 0.000 0.531 441 G N 0.904 109.693 108.800 -0.017 0.000 2.147 441 G HA2 -0.185 3.776 3.960 0.002 0.000 0.244 441 G HA3 -0.185 3.776 3.960 0.002 0.000 0.244 441 G C 0.231 175.146 174.900 0.026 0.000 1.005 441 G CA 0.085 45.181 45.100 -0.007 0.000 0.713 441 G HN 0.737 nan 8.290 nan 0.000 0.515 442 G N -2.446 106.368 108.800 0.024 0.000 2.337 442 G HA2 0.543 4.504 3.960 0.002 0.000 0.298 442 G HA3 0.543 4.504 3.960 0.002 0.000 0.298 442 G C -0.807 174.130 174.900 0.062 0.000 1.335 442 G CA 0.439 45.585 45.100 0.077 0.000 0.875 442 G HN 1.992 nan 8.290 nan 0.000 0.579 443 C N 1.948 121.317 119.300 0.116 0.000 2.817 443 C HA 0.693 5.155 4.460 0.002 0.000 0.385 443 C C -2.586 172.415 174.990 0.017 0.000 1.050 443 C CA -1.076 57.962 59.018 0.032 0.000 1.245 443 C CB 1.274 28.970 27.740 -0.073 0.000 1.706 443 C HN 0.733 nan 8.230 nan 0.000 0.488 444 P HA 0.403 nan 4.420 nan 0.000 0.267 444 P C -0.653 176.545 177.300 -0.170 0.000 1.209 444 P CA 0.606 63.317 63.100 -0.648 0.000 0.763 444 P CB 1.091 32.109 31.700 -1.136 0.000 0.816 445 A N 2.655 125.443 122.820 -0.052 0.000 2.517 445 A HA 0.395 4.716 4.320 0.002 0.000 0.297 445 A C -1.123 176.512 177.584 0.084 0.000 1.050 445 A CA -0.570 51.522 52.037 0.090 0.000 0.694 445 A CB 1.264 20.443 19.000 0.299 0.000 1.277 445 A HN 0.444 nan 8.150 nan 0.000 0.400 446 D N 2.044 122.478 120.400 0.055 0.000 2.428 446 D HA 0.147 4.788 4.640 0.002 0.000 0.221 446 D C 0.827 177.255 176.300 0.213 0.000 1.123 446 D CA -0.477 53.591 54.000 0.113 0.000 0.869 446 D CB 0.355 41.156 40.800 0.002 0.000 1.032 446 D HN 0.592 nan 8.370 nan 0.000 0.506 447 W N 4.289 125.631 121.300 0.070 0.000 2.321 447 W HA -0.290 4.371 4.660 0.002 0.000 0.306 447 W C 1.918 178.481 176.519 0.074 0.000 1.217 447 W CA 2.274 59.653 57.345 0.056 0.000 1.257 447 W CB 0.050 29.523 29.460 0.022 0.000 1.145 447 W HN 0.564 nan 8.180 nan 0.000 0.509 448 A N -1.282 121.832 122.820 0.489 0.000 1.972 448 A HA -0.194 4.127 4.320 0.002 0.000 0.219 448 A C 1.506 179.183 177.584 0.155 0.000 1.169 448 A CA 1.605 53.859 52.037 0.363 0.000 0.635 448 A CB -1.260 17.977 19.000 0.396 0.000 0.810 448 A HN 0.526 nan 8.150 nan 0.000 0.446 449 W N -0.792 120.485 121.300 -0.037 0.000 2.630 449 W HA 0.164 4.825 4.660 0.002 0.000 0.271 449 W C 1.876 178.280 176.519 -0.193 0.000 1.244 449 W CA 0.019 57.313 57.345 -0.086 0.000 1.353 449 W CB -0.065 29.369 29.460 -0.043 0.000 1.080 449 W HN 0.142 nan 8.180 nan 0.000 0.594 450 I N -0.221 120.308 120.570 -0.068 0.000 2.353 450 I HA -0.078 4.093 4.170 0.002 0.000 0.248 450 I C 0.657 176.573 176.117 -0.335 0.000 1.119 450 I CA 0.766 61.893 61.300 -0.287 0.000 1.417 450 I CB -1.521 36.235 38.000 -0.406 0.000 1.078 450 I HN -0.418 nan 8.210 nan 0.000 0.421 451 V N 4.167 123.791 119.914 -0.483 0.000 2.479 451 V HA 0.063 4.184 4.120 0.002 0.000 0.281 451 V C -1.862 174.050 176.094 -0.304 0.000 1.031 451 V CA -1.035 60.968 62.300 -0.496 0.000 1.038 451 V CB 0.062 31.337 31.823 -0.913 0.000 0.981 451 V HN 0.125 nan 8.190 nan 0.000 0.478 452 P HA 0.078 nan 4.420 nan 0.000 0.268 452 P C -1.783 175.383 177.300 -0.223 0.000 1.208 452 P CA -0.992 61.980 63.100 -0.213 0.000 0.777 452 P CB 0.025 31.611 31.700 -0.190 0.000 0.875 453 P HA 0.001 nan 4.420 nan 0.000 0.237 453 P C 0.160 177.344 177.300 -0.194 0.000 1.178 453 P CA 1.145 64.121 63.100 -0.208 0.000 0.766 453 P CB 0.026 31.596 31.700 -0.217 0.000 0.876 454 I N -6.725 113.695 120.570 -0.251 0.000 2.865 454 I HA 0.456 4.627 4.170 0.002 0.000 0.302 454 I C -0.151 175.858 176.117 -0.180 0.000 1.140 454 I CA -1.287 59.887 61.300 -0.209 0.000 1.021 454 I CB 2.002 39.857 38.000 -0.241 0.000 1.233 454 I HN -0.409 nan 8.210 nan 0.000 0.427 455 S N 2.179 117.826 115.700 -0.089 0.000 3.581 455 S HA -0.187 4.284 4.470 0.002 0.000 0.354 455 S C 1.337 175.910 174.600 -0.045 0.000 1.059 455 S CA 0.797 58.986 58.200 -0.019 0.000 1.060 455 S CB -1.628 61.649 63.200 0.129 0.000 0.908 455 S HN 1.249 nan 8.310 nan 0.000 0.475 456 G N 2.362 111.100 108.800 -0.103 0.000 2.586 456 G HA2 -0.306 3.655 3.960 0.002 0.000 0.218 456 G HA3 -0.306 3.655 3.960 0.002 0.000 0.218 456 G C 1.478 176.247 174.900 -0.217 0.000 1.216 456 G CA 1.517 46.563 45.100 -0.090 0.000 0.786 456 G HN 1.278 nan 8.290 nan 0.000 0.583 457 S N 0.392 115.664 115.700 -0.712 0.000 2.547 457 S HA 0.130 4.601 4.470 0.002 0.000 0.235 457 S C 2.098 176.638 174.600 -0.099 0.000 0.980 457 S CA 0.726 58.362 58.200 -0.940 0.000 0.941 457 S CB -0.241 62.161 63.200 -1.330 0.000 0.763 457 S HN 0.327 nan 8.310 nan 0.000 0.532 458 L N 1.935 123.148 121.223 -0.018 0.000 2.554 458 L HA 0.150 4.491 4.340 0.002 0.000 0.226 458 L C 1.268 178.269 176.870 0.219 0.000 1.137 458 L CA 0.450 55.366 54.840 0.128 0.000 0.863 458 L CB -0.990 41.166 42.059 0.161 0.000 0.985 458 L HN 0.470 nan 8.230 nan 0.000 0.451 459 T N -4.256 110.410 114.554 0.187 0.000 2.925 459 T HA 0.319 4.670 4.350 0.002 0.000 0.285 459 T C -1.681 173.186 174.700 0.279 0.000 1.021 459 T CA -2.017 60.211 62.100 0.213 0.000 1.042 459 T CB 1.997 70.931 68.868 0.111 0.000 1.037 459 T HN -0.207 nan 8.240 nan 0.000 0.481 460 P HA -0.096 nan 4.420 nan 0.000 0.218 460 P C 1.827 179.320 177.300 0.323 0.000 1.149 460 P CA 1.172 64.464 63.100 0.319 0.000 0.817 460 P CB -0.362 31.474 31.700 0.227 0.000 0.785 461 V N -3.646 116.407 119.914 0.232 0.000 2.594 461 V HA -0.199 3.922 4.120 0.002 0.000 0.253 461 V C 2.388 178.568 176.094 0.143 0.000 1.069 461 V CA 1.248 63.657 62.300 0.182 0.000 1.082 461 V CB -2.276 29.588 31.823 0.069 0.000 0.680 461 V HN -0.115 nan 8.190 nan 0.000 0.469 462 F N 1.746 121.669 119.950 -0.046 0.000 2.161 462 F HA -0.164 4.364 4.527 0.002 0.000 0.300 462 F C 2.460 178.358 175.800 0.164 0.000 1.089 462 F CA 2.247 60.217 58.000 -0.049 0.000 1.282 462 F CB -0.243 38.595 39.000 -0.270 0.000 1.010 462 F HN 0.273 nan 8.300 nan 0.000 0.485 463 H N -1.024 118.374 119.070 0.547 0.000 2.539 463 H HA 0.109 4.666 4.556 0.002 0.000 0.267 463 H C 0.285 175.870 175.328 0.429 0.000 0.982 463 H CA 0.223 56.554 56.048 0.471 0.000 1.146 463 H CB -0.178 29.847 29.762 0.437 0.000 1.382 463 H HN 0.250 nan 8.280 nan 0.000 0.577 464 Q N 1.996 122.073 119.800 0.461 0.000 2.331 464 Q HA 0.158 4.499 4.340 0.002 0.000 0.257 464 Q C -0.581 175.664 176.000 0.408 0.000 0.957 464 Q CA -0.350 55.681 55.803 0.379 0.000 0.923 464 Q CB 0.734 29.662 28.738 0.316 0.000 1.212 464 Q HN 0.238 nan 8.270 nan 0.000 0.443 465 E N 3.381 123.762 120.200 0.302 0.000 2.383 465 E HA 0.317 4.668 4.350 0.002 0.000 0.264 465 E C -0.473 176.272 176.600 0.241 0.000 1.050 465 E CA 0.177 56.713 56.400 0.226 0.000 0.896 465 E CB 0.882 30.687 29.700 0.175 0.000 0.982 465 E HN 0.597 nan 8.360 nan 0.000 0.424 466 M N 1.319 121.065 119.600 0.243 0.000 2.550 466 M HA 0.408 4.889 4.480 0.002 0.000 0.292 466 M C -1.203 175.217 176.300 0.201 0.000 1.221 466 M CA -1.061 54.391 55.300 0.253 0.000 0.873 466 M CB 2.336 35.142 32.600 0.342 0.000 1.727 466 M HN 0.156 nan 8.290 nan 0.000 0.459 467 V N 1.701 121.745 119.914 0.218 0.000 2.459 467 V HA 0.497 4.618 4.120 0.002 0.000 0.295 467 V C -0.710 175.524 176.094 0.232 0.000 1.029 467 V CA -0.719 61.739 62.300 0.262 0.000 0.874 467 V CB 1.735 33.772 31.823 0.355 0.000 0.985 467 V HN 0.810 nan 8.190 nan 0.000 0.438 468 N N 3.598 122.421 118.700 0.205 0.000 2.342 468 N HA 0.676 5.417 4.740 0.002 0.000 0.293 468 N C -1.244 174.358 175.510 0.154 0.000 1.026 468 N CA -0.429 52.648 53.050 0.045 0.000 0.857 468 N CB 1.480 39.995 38.487 0.047 0.000 1.256 468 N HN 0.682 nan 8.380 nan 0.000 0.484 469 Y N 0.631 120.944 120.300 0.022 0.000 2.713 469 Y HA 0.540 5.091 4.550 0.002 0.000 0.335 469 Y C -1.132 174.765 175.900 -0.006 0.000 1.222 469 Y CA -1.321 56.784 58.100 0.009 0.000 1.061 469 Y CB 0.874 39.343 38.460 0.015 0.000 1.314 469 Y HN 0.094 nan 8.280 nan 0.000 0.453 470 I N 3.761 124.415 120.570 0.139 0.000 2.304 470 I HA 0.379 4.550 4.170 0.002 0.000 0.291 470 I C -0.464 175.712 176.117 0.098 0.000 1.018 470 I CA -0.572 60.755 61.300 0.045 0.000 1.260 470 I CB 0.734 38.750 38.000 0.026 0.000 1.390 470 I HN 0.569 nan 8.210 nan 0.000 0.475 471 L N 4.431 125.679 121.223 0.041 0.000 2.330 471 L HA 0.525 4.867 4.340 0.002 0.000 0.271 471 L C 0.302 177.173 176.870 0.002 0.000 1.013 471 L CA -0.497 54.380 54.840 0.061 0.000 0.816 471 L CB 2.134 44.227 42.059 0.057 0.000 1.287 471 L HN 0.578 nan 8.230 nan 0.000 0.435 472 S N 1.806 117.519 115.700 0.020 0.000 2.513 472 S HA 0.611 5.082 4.470 0.002 0.000 0.299 472 S C -2.584 172.036 174.600 0.035 0.000 1.087 472 S CA -1.468 56.731 58.200 -0.001 0.000 1.012 472 S CB 1.879 65.092 63.200 0.021 0.000 1.044 472 S HN 0.236 nan 8.310 nan 0.000 0.485 473 P HA 0.320 nan 4.420 nan 0.000 0.266 473 P C -1.329 175.859 177.300 -0.187 0.000 1.193 473 P CA 0.127 63.149 63.100 -0.130 0.000 0.770 473 P CB 0.472 32.060 31.700 -0.187 0.000 0.836 474 A N 2.390 125.063 122.820 -0.244 0.000 2.572 474 A HA 0.690 5.011 4.320 0.002 0.000 0.295 474 A C -1.462 175.926 177.584 -0.326 0.000 1.072 474 A CA -0.516 51.382 52.037 -0.232 0.000 0.691 474 A CB 0.891 19.817 19.000 -0.124 0.000 1.291 474 A HN 0.347 nan 8.150 nan 0.000 0.404 475 F N 1.405 121.266 119.950 -0.149 0.000 2.404 475 F HA 0.678 5.206 4.527 0.002 0.000 0.339 475 F C 1.069 176.750 175.800 -0.198 0.000 1.105 475 F CA 0.154 58.067 58.000 -0.146 0.000 1.087 475 F CB 1.625 40.505 39.000 -0.201 0.000 1.143 475 F HN 0.772 nan 8.300 nan 0.000 0.491 476 R N 1.724 122.234 120.500 0.017 0.000 2.799 476 R HA 0.518 4.859 4.340 0.002 0.000 0.270 476 R C -1.891 174.363 176.300 -0.077 0.000 1.010 476 R CA -0.929 55.089 56.100 -0.137 0.000 0.916 476 R CB 1.047 31.303 30.300 -0.074 0.000 1.228 476 R HN 0.398 nan 8.270 nan 0.000 0.469 477 Y N 0.902 121.221 120.300 0.032 0.000 2.314 477 Y HA 0.192 4.743 4.550 0.002 0.000 0.334 477 Y C 0.460 176.358 175.900 -0.004 0.000 1.266 477 Y CA -0.027 58.083 58.100 0.017 0.000 1.391 477 Y CB 0.836 39.294 38.460 -0.003 0.000 1.306 477 Y HN 0.630 nan 8.280 nan 0.000 0.558 478 Q N 0.778 120.670 119.800 0.153 0.000 2.462 478 Q HA 0.631 4.972 4.340 0.002 0.000 0.285 478 Q C -3.100 172.869 176.000 -0.052 0.000 1.035 478 Q CA -2.388 53.436 55.803 0.034 0.000 0.799 478 Q CB 1.706 30.456 28.738 0.021 0.000 1.452 478 Q HN 0.297 nan 8.270 nan 0.000 0.404 479 P HA 0.090 nan 4.420 nan 0.000 0.268 479 P C -0.959 176.121 177.300 -0.368 0.000 1.208 479 P CA -0.018 62.947 63.100 -0.224 0.000 0.777 479 P CB 0.363 31.941 31.700 -0.203 0.000 0.875 480 D N 3.162 123.200 120.400 -0.602 0.000 2.424 480 D HA -0.002 4.639 4.640 0.002 0.000 0.244 480 D C -1.073 174.602 176.300 -1.042 0.000 1.134 480 D CA -0.968 52.380 54.000 -1.086 0.000 0.881 480 D CB 0.353 39.981 40.800 -1.954 0.000 1.191 480 D HN 0.295 nan 8.370 nan 0.000 0.445 481 P HA -0.080 nan 4.420 nan 0.000 0.225 481 P C 0.181 177.097 177.300 -0.639 0.000 1.148 481 P CA 0.799 63.484 63.100 -0.691 0.000 0.779 481 P CB 0.106 31.386 31.700 -0.701 0.000 0.780 482 W N 0.000 120.848 121.300 -0.753 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.070 57.345 -0.458 0.000 1.226 482 W CB 0.000 29.161 29.460 -0.498 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535