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 3mau_1_C DATA FIRST_RESID 57 DATA SEQUENCE IKPYRDRFPS HARLPRAGLP RAEILAEIAA MGAAESPAWR DGYASGAVYH DATA SEQUENCE GDEHHIAFLN EVYALQSQSN PLHPDLWPST AKFEAEVVAM TAHMLGGDAA DATA SEQUENCE GGTVCGTVTS GGTESLLLAM KTYRDWARAT KGITAPEAVV PVSAHAAFDK DATA SEQUENCE AAQYFGIKLV RTPLDADYRA DVAAMREAIT PNTVVVAGSA PGYPHGVVDP DATA SEQUENCE IPEIAALAAE HGIGCHVDAC LGGFILPWAE RLGYPVPPFD FRLEGVTSVS DATA SEQUENCE ADTHAYGYGA KGTSVILYRR PDLLHYQYFI AADWPGGLYF SPTFAGSRPG DATA SEQUENCE ALSATAWAAM LSLGEEGYLD ATRRILQAAD RLKAGVRAIP SLKILGDPLW DATA SEQUENCE VIAVASDELN IYQVMEEMAG RGWRLNGLHR PPAFHVALTL RHTEPGVVDR DATA SEQUENCE FLADLQDAVA QVRAHPEKAT GMAPVYGMAA AAPPELVRQV LTGFIDLLYE DATA SEQUENCE VH 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 57 I HA 0.000 nan 4.170 nan 0.000 0.288 57 I C 0.000 176.062 176.117 -0.091 0.000 1.063 57 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 57 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 58 K N 5.660 125.997 120.400 -0.106 0.000 2.300 58 K HA 0.450 4.773 4.320 0.005 0.000 0.264 58 K C -1.894 174.614 176.600 -0.153 0.000 1.083 58 K CA -1.547 54.671 56.287 -0.116 0.000 0.958 58 K CB 1.611 34.061 32.500 -0.083 0.000 1.318 58 K HN 0.271 nan 8.250 nan 0.000 0.448 59 P HA -0.088 nan 4.420 nan 0.000 0.218 59 P C 0.224 177.300 177.300 -0.372 0.000 1.149 59 P CA 1.148 63.987 63.100 -0.436 0.000 0.817 59 P CB 0.132 31.357 31.700 -0.792 0.000 0.785 60 Y N -1.391 118.946 120.300 0.061 0.000 2.607 60 Y HA 0.313 4.867 4.550 0.006 0.000 0.266 60 Y C 2.146 178.102 175.900 0.094 0.000 1.178 60 Y CA -0.735 57.432 58.100 0.111 0.000 1.226 60 Y CB -0.663 37.973 38.460 0.294 0.000 1.144 60 Y HN -0.146 nan 8.280 nan 0.000 0.528 61 R N 0.658 121.236 120.500 0.130 0.000 2.120 61 R HA -0.158 4.185 4.340 0.005 0.000 0.234 61 R C 0.788 177.147 176.300 0.099 0.000 1.123 61 R CA 2.112 58.280 56.100 0.113 0.000 0.975 61 R CB 0.052 30.386 30.300 0.057 0.000 0.866 61 R HN 0.252 nan 8.270 nan 0.000 0.446 62 D N -0.431 120.002 120.400 0.054 0.000 2.431 62 D HA -0.050 4.593 4.640 0.005 0.000 0.235 62 D C 1.886 178.161 176.300 -0.043 0.000 0.980 62 D CA 0.499 54.507 54.000 0.013 0.000 0.912 62 D CB -0.021 40.775 40.800 -0.007 0.000 1.056 62 D HN 0.199 nan 8.370 nan 0.000 0.494 63 R N -0.460 119.973 120.500 -0.111 0.000 2.152 63 R HA -0.082 4.261 4.340 0.005 0.000 0.232 63 R C -0.189 175.781 176.300 -0.550 0.000 1.117 63 R CA 0.923 56.802 56.100 -0.368 0.000 0.981 63 R CB 0.044 30.026 30.300 -0.531 0.000 0.870 63 R HN -0.070 nan 8.270 nan 0.000 0.451 64 F N 0.126 120.120 119.950 0.073 0.000 2.563 64 F HA 0.465 4.994 4.527 0.002 0.000 0.316 64 F C -2.091 173.722 175.800 0.022 0.000 1.076 64 F CA -3.444 54.582 58.000 0.043 0.000 0.921 64 F CB 1.381 40.401 39.000 0.034 0.000 1.209 64 F HN -0.149 nan 8.300 nan 0.000 0.462 65 P HA 0.127 nan 4.420 nan 0.000 0.265 65 P C -0.786 176.449 177.300 -0.109 0.000 1.193 65 P CA 0.051 63.142 63.100 -0.015 0.000 0.765 65 P CB 0.563 32.213 31.700 -0.084 0.000 0.823 66 S N 1.741 117.352 115.700 -0.148 0.000 2.508 66 S HA 0.317 4.790 4.470 0.005 0.000 0.284 66 S C -0.501 173.937 174.600 -0.269 0.000 1.192 66 S CA -0.474 57.669 58.200 -0.095 0.000 1.070 66 S CB 0.074 63.285 63.200 0.019 0.000 1.004 66 S HN 0.408 nan 8.310 nan 0.000 0.493 67 H N 0.938 120.034 119.070 0.043 0.000 2.685 67 H HA 0.516 5.074 4.556 0.003 0.000 0.307 67 H C 0.400 175.747 175.328 0.031 0.000 1.017 67 H CA -0.433 55.632 56.048 0.030 0.000 1.237 67 H CB 1.039 30.813 29.762 0.020 0.000 1.409 67 H HN 0.686 nan 8.280 nan 0.000 0.488 68 A N 3.694 126.576 122.820 0.103 0.000 2.390 68 A HA 0.291 4.614 4.320 0.005 0.000 0.232 68 A C 0.665 178.290 177.584 0.069 0.000 1.233 68 A CA -0.016 52.068 52.037 0.079 0.000 0.907 68 A CB 0.240 19.270 19.000 0.050 0.000 0.967 68 A HN 0.558 nan 8.150 nan 0.000 0.512 69 R N -0.785 119.766 120.500 0.085 0.000 2.626 69 R HA 0.450 4.793 4.340 0.005 0.000 0.274 69 R C -1.278 175.072 176.300 0.084 0.000 1.031 69 R CA -0.777 55.362 56.100 0.066 0.000 0.898 69 R CB 1.525 31.852 30.300 0.046 0.000 1.222 69 R HN 0.228 nan 8.270 nan 0.000 0.455 70 L N 4.457 125.713 121.223 0.055 0.000 2.540 70 L HA 0.099 4.442 4.340 0.005 0.000 0.276 70 L C -1.514 175.389 176.870 0.056 0.000 1.212 70 L CA -1.165 53.701 54.840 0.044 0.000 0.893 70 L CB 0.152 42.225 42.059 0.023 0.000 1.138 70 L HN 0.315 nan 8.230 nan 0.000 0.491 71 P HA -0.025 nan 4.420 nan 0.000 0.264 71 P C 0.334 177.657 177.300 0.039 0.000 1.193 71 P CA -0.119 63.024 63.100 0.070 0.000 0.763 71 P CB 0.641 32.385 31.700 0.073 0.000 0.810 72 R N 2.366 122.886 120.500 0.034 0.000 2.119 72 R HA -0.122 4.221 4.340 0.005 0.000 0.246 72 R C 0.552 176.863 176.300 0.018 0.000 1.146 72 R CA 1.654 57.768 56.100 0.023 0.000 0.962 72 R CB -0.161 30.151 30.300 0.019 0.000 0.863 72 R HN 0.677 nan 8.270 nan 0.000 0.442 73 A N -0.559 122.273 122.820 0.020 0.000 2.374 73 A HA 0.589 4.913 4.320 0.005 0.000 0.317 73 A C -0.439 177.154 177.584 0.015 0.000 1.094 73 A CA -0.262 51.784 52.037 0.015 0.000 0.765 73 A CB 1.518 20.526 19.000 0.014 0.000 1.268 73 A HN 0.331 nan 8.150 nan 0.000 0.438 74 G N 0.959 109.764 108.800 0.007 0.000 2.340 74 G HA2 0.455 4.419 3.960 0.005 0.000 0.245 74 G HA3 0.455 4.419 3.960 0.005 0.000 0.245 74 G C 0.070 174.971 174.900 0.002 0.000 1.294 74 G CA -0.307 44.794 45.100 0.000 0.000 0.896 74 G HN 0.705 nan 8.290 nan 0.000 0.522 75 L N 3.140 124.361 121.223 -0.003 0.000 2.436 75 L HA 0.233 4.576 4.340 0.005 0.000 0.265 75 L C -1.690 175.176 176.870 -0.008 0.000 1.168 75 L CA -1.620 53.221 54.840 0.002 0.000 0.815 75 L CB 0.519 42.579 42.059 0.003 0.000 1.109 75 L HN 0.326 nan 8.230 nan 0.000 0.462 76 P HA 0.175 nan 4.420 nan 0.000 0.271 76 P C 0.167 177.459 177.300 -0.014 0.000 1.216 76 P CA -0.286 62.812 63.100 -0.005 0.000 0.776 76 P CB 0.643 32.344 31.700 0.001 0.000 0.881 77 R N 2.054 122.545 120.500 -0.014 0.000 2.096 77 R HA -0.139 4.204 4.340 0.005 0.000 0.235 77 R C 2.064 178.352 176.300 -0.020 0.000 1.127 77 R CA 1.731 57.820 56.100 -0.019 0.000 0.968 77 R CB -0.837 29.456 30.300 -0.012 0.000 0.861 77 R HN 0.549 nan 8.270 nan 0.000 0.440 78 A N 1.256 124.069 122.820 -0.012 0.000 1.940 78 A HA -0.228 4.095 4.320 0.005 0.000 0.219 78 A C 1.893 179.468 177.584 -0.015 0.000 1.176 78 A CA 1.547 53.578 52.037 -0.010 0.000 0.631 78 A CB -0.310 18.688 19.000 -0.003 0.000 0.814 78 A HN 0.344 nan 8.150 nan 0.000 0.446 79 E N -0.502 119.690 120.200 -0.014 0.000 2.046 79 E HA -0.073 4.280 4.350 0.005 0.000 0.190 79 E C 1.956 178.530 176.600 -0.043 0.000 0.982 79 E CA 0.948 57.339 56.400 -0.014 0.000 0.800 79 E CB -0.255 29.446 29.700 0.001 0.000 0.756 79 E HN 0.670 nan 8.360 nan 0.000 0.449 80 I N 1.402 121.940 120.570 -0.053 0.000 2.151 80 I HA -0.330 3.843 4.170 0.005 0.000 0.243 80 I C 2.419 178.473 176.117 -0.104 0.000 1.080 80 I CA 1.175 62.422 61.300 -0.089 0.000 1.339 80 I CB -0.305 37.645 38.000 -0.084 0.000 1.039 80 I HN 0.149 nan 8.210 nan 0.000 0.409 81 L N 0.388 121.567 121.223 -0.073 0.000 2.046 81 L HA -0.223 4.120 4.340 0.005 0.000 0.208 81 L C 2.871 179.695 176.870 -0.077 0.000 1.077 81 L CA 1.418 56.217 54.840 -0.069 0.000 0.747 81 L CB -0.781 41.253 42.059 -0.042 0.000 0.896 81 L HN 0.268 nan 8.230 nan 0.000 0.432 82 A N -0.261 122.522 122.820 -0.062 0.000 1.902 82 A HA -0.259 4.064 4.320 0.005 0.000 0.217 82 A C 2.230 179.759 177.584 -0.093 0.000 1.181 82 A CA 1.826 53.834 52.037 -0.048 0.000 0.623 82 A CB -0.488 18.504 19.000 -0.013 0.000 0.818 82 A HN 0.456 nan 8.150 nan 0.000 0.443 83 E N -0.276 119.820 120.200 -0.174 0.000 2.058 83 E HA -0.176 4.177 4.350 0.005 0.000 0.194 83 E C 1.827 178.150 176.600 -0.462 0.000 0.997 83 E CA 1.433 57.575 56.400 -0.430 0.000 0.801 83 E CB -0.207 29.193 29.700 -0.499 0.000 0.746 83 E HN 0.682 nan 8.360 nan 0.000 0.450 84 I N 0.430 120.824 120.570 -0.294 0.000 2.353 84 I HA -0.203 3.970 4.170 0.005 0.000 0.248 84 I C 2.448 178.474 176.117 -0.152 0.000 1.119 84 I CA 0.819 61.979 61.300 -0.232 0.000 1.417 84 I CB -0.225 37.679 38.000 -0.159 0.000 1.078 84 I HN 0.168 nan 8.210 nan 0.000 0.421 85 A N 0.751 123.508 122.820 -0.105 0.000 1.933 85 A HA -0.125 4.198 4.320 0.005 0.000 0.218 85 A C 2.533 180.098 177.584 -0.033 0.000 1.175 85 A CA 1.688 53.694 52.037 -0.051 0.000 0.628 85 A CB -0.690 18.290 19.000 -0.033 0.000 0.814 85 A HN 0.418 nan 8.150 nan 0.000 0.444 86 A N -0.316 122.482 122.820 -0.037 0.000 1.877 86 A HA -0.137 4.186 4.320 0.005 0.000 0.216 86 A C 2.221 179.821 177.584 0.028 0.000 1.186 86 A CA 1.832 53.889 52.037 0.034 0.000 0.620 86 A CB -0.564 18.523 19.000 0.145 0.000 0.822 86 A HN 0.518 nan 8.150 nan 0.000 0.443 87 M N -0.382 119.167 119.600 -0.085 0.000 2.279 87 M HA -0.094 4.390 4.480 0.005 0.000 0.264 87 M C 2.181 178.497 176.300 0.026 0.000 1.062 87 M CA 1.216 56.455 55.300 -0.103 0.000 1.099 87 M CB -0.447 31.948 32.600 -0.340 0.000 1.394 87 M HN 0.519 nan 8.290 nan 0.000 0.426 88 G N -0.030 108.774 108.800 0.007 0.000 2.402 88 G HA2 -0.102 3.861 3.960 0.005 0.000 0.216 88 G HA3 -0.102 3.861 3.960 0.005 0.000 0.216 88 G C 1.603 176.529 174.900 0.043 0.000 1.162 88 G CA 0.825 45.954 45.100 0.048 0.000 0.777 88 G HN 0.540 nan 8.290 nan 0.000 0.539 89 A N 0.696 123.530 122.820 0.023 0.000 2.066 89 A HA 0.456 4.780 4.320 0.005 0.000 0.218 89 A C 2.627 180.216 177.584 0.008 0.000 1.157 89 A CA 1.828 53.867 52.037 0.002 0.000 0.670 89 A CB -0.357 18.647 19.000 0.006 0.000 0.804 89 A HN 0.628 nan 8.150 nan 0.000 0.453 90 A N -0.121 122.736 122.820 0.061 0.000 1.935 90 A HA 0.008 4.332 4.320 0.005 0.000 0.214 90 A C 1.818 179.441 177.584 0.066 0.000 1.178 90 A CA 1.341 53.432 52.037 0.089 0.000 0.640 90 A CB -0.191 18.934 19.000 0.209 0.000 0.825 90 A HN 0.562 nan 8.150 nan 0.000 0.447 91 E N 0.026 120.281 120.200 0.092 0.000 2.364 91 E HA -0.032 4.322 4.350 0.005 0.000 0.196 91 E C 1.979 178.583 176.600 0.007 0.000 0.990 91 E CA 0.721 57.184 56.400 0.106 0.000 0.886 91 E CB 0.108 29.932 29.700 0.205 0.000 0.866 91 E HN 0.686 nan 8.360 nan 0.000 0.493 92 S N 0.999 116.630 115.700 -0.114 0.000 2.461 92 S HA 0.034 4.507 4.470 0.005 0.000 0.228 92 S C -1.054 173.007 174.600 -0.897 0.000 1.005 92 S CA 0.101 57.938 58.200 -0.606 0.000 0.942 92 S CB -0.894 62.110 63.200 -0.327 0.000 0.776 92 S HN 0.052 nan 8.310 nan 0.000 0.514 93 P HA 0.101 nan 4.420 nan 0.000 0.217 93 P C 1.782 178.914 177.300 -0.279 0.000 1.150 93 P CA 1.545 64.441 63.100 -0.340 0.000 0.832 93 P CB -0.258 31.337 31.700 -0.175 0.000 0.787 94 A N 0.543 123.236 122.820 -0.210 0.000 1.865 94 A HA -0.188 4.135 4.320 0.005 0.000 0.217 94 A C 2.190 179.793 177.584 0.031 0.000 1.191 94 A CA 1.992 54.005 52.037 -0.041 0.000 0.623 94 A CB -1.985 17.022 19.000 0.012 0.000 0.826 94 A HN 0.407 nan 8.150 nan 0.000 0.444 95 W N -0.434 120.880 121.300 0.024 0.000 2.576 95 W HA 0.078 4.741 4.660 0.005 0.000 0.270 95 W C 1.923 178.407 176.519 -0.058 0.000 1.255 95 W CA 0.598 57.935 57.345 -0.014 0.000 1.314 95 W CB -0.600 28.850 29.460 -0.016 0.000 1.101 95 W HN 0.383 nan 8.180 nan 0.000 0.595 96 R N 1.327 121.538 120.500 -0.483 0.000 2.073 96 R HA -0.128 4.215 4.340 0.005 0.000 0.229 96 R C 1.332 177.509 176.300 -0.205 0.000 1.120 96 R CA 2.090 57.949 56.100 -0.401 0.000 0.967 96 R CB -0.484 29.356 30.300 -0.767 0.000 0.862 96 R HN -0.137 nan 8.270 nan 0.000 0.436 97 D N -0.901 119.363 120.400 -0.226 0.000 2.363 97 D HA 0.078 4.722 4.640 0.005 0.000 0.226 97 D C 0.776 176.850 176.300 -0.376 0.000 1.020 97 D CA 1.178 55.036 54.000 -0.237 0.000 0.892 97 D CB 0.668 41.365 40.800 -0.171 0.000 0.900 97 D HN 0.594 nan 8.370 nan 0.000 0.531 98 G N 0.186 108.807 108.800 -0.299 0.000 2.134 98 G HA2 -0.311 3.653 3.960 0.005 0.000 0.209 98 G HA3 -0.311 3.653 3.960 0.005 0.000 0.209 98 G C 0.587 175.320 174.900 -0.278 0.000 0.993 98 G CA -0.182 44.735 45.100 -0.304 0.000 0.669 98 G HN 0.380 nan 8.290 nan 0.000 0.519 99 Y N 0.581 120.749 120.300 -0.221 0.000 2.546 99 Y HA 0.506 5.059 4.550 0.005 0.000 0.287 99 Y C 1.983 177.946 175.900 0.106 0.000 1.158 99 Y CA 0.738 58.613 58.100 -0.375 0.000 1.307 99 Y CB 0.544 38.717 38.460 -0.479 0.000 1.036 99 Y HN 0.561 nan 8.280 nan 0.000 0.532 100 A N 0.171 123.179 122.820 0.314 0.000 2.290 100 A HA 0.442 4.766 4.320 0.005 0.000 0.310 100 A C -0.004 177.830 177.584 0.416 0.000 1.202 100 A CA -0.556 51.678 52.037 0.329 0.000 0.837 100 A CB 0.523 19.671 19.000 0.246 0.000 1.139 100 A HN 0.082 nan 8.150 nan 0.000 0.509 101 S N 2.791 118.713 115.700 0.370 0.000 2.481 101 S HA 0.502 4.975 4.470 0.005 0.000 0.276 101 S C 1.161 175.886 174.600 0.208 0.000 1.247 101 S CA 0.782 59.174 58.200 0.320 0.000 1.053 101 S CB -0.567 62.816 63.200 0.305 0.000 0.925 101 S HN 2.548 nan 8.310 nan 0.000 0.491 102 G N 4.811 113.680 108.800 0.114 0.000 2.583 102 G HA2 -0.007 3.957 3.960 0.005 0.000 0.292 102 G HA3 -0.007 3.957 3.960 0.005 0.000 0.292 102 G C 0.790 175.480 174.900 -0.350 0.000 1.203 102 G CA 1.146 46.114 45.100 -0.220 0.000 0.987 102 G HN 2.275 nan 8.290 nan 0.000 0.554 103 A N -3.343 119.322 122.820 -0.258 0.000 1.315 103 A HA -0.146 4.177 4.320 0.005 0.000 0.333 103 A C 1.424 178.840 177.584 -0.279 0.000 1.730 103 A CA 3.469 55.408 52.037 -0.164 0.000 1.091 103 A CB -1.793 17.181 19.000 -0.044 0.000 1.471 103 A HN 2.322 nan 8.150 nan 0.000 0.722 104 V N -0.379 119.342 119.914 -0.322 0.000 2.394 104 V HA 0.542 4.665 4.120 0.005 0.000 0.282 104 V C 0.631 176.555 176.094 -0.283 0.000 1.031 104 V CA 0.362 62.474 62.300 -0.313 0.000 0.881 104 V CB 1.247 32.825 31.823 -0.408 0.000 0.982 104 V HN 0.571 nan 8.190 nan 0.000 0.451 105 Y N 1.804 122.075 120.300 -0.049 0.000 2.524 105 Y HA 0.091 4.644 4.550 0.005 0.000 0.270 105 Y C 2.055 178.076 175.900 0.202 0.000 1.094 105 Y CA 0.863 58.978 58.100 0.026 0.000 1.276 105 Y CB 0.298 38.685 38.460 -0.122 0.000 1.130 105 Y HN 0.748 nan 8.280 nan 0.000 0.536 106 H N -1.560 117.636 119.070 0.209 0.000 2.336 106 H HA 0.247 4.807 4.556 0.005 0.000 0.307 106 H C 2.023 177.353 175.328 0.003 0.000 1.056 106 H CA 1.565 57.609 56.048 -0.007 0.000 1.471 106 H CB 0.635 30.281 29.762 -0.192 0.000 1.502 106 H HN 0.251 nan 8.280 nan 0.000 0.630 107 G N 1.070 110.060 108.800 0.317 0.000 2.284 107 G HA2 -0.285 3.678 3.960 0.005 0.000 0.247 107 G HA3 -0.285 3.678 3.960 0.005 0.000 0.247 107 G C 0.230 175.352 174.900 0.369 0.000 1.012 107 G CA 0.679 45.985 45.100 0.344 0.000 0.618 107 G HN 0.626 nan 8.290 nan 0.000 0.521 108 D N 1.501 122.144 120.400 0.404 0.000 2.434 108 D HA 0.369 5.012 4.640 0.005 0.000 0.252 108 D C 1.790 178.208 176.300 0.197 0.000 1.185 108 D CA 0.690 54.858 54.000 0.280 0.000 0.886 108 D CB 0.414 41.422 40.800 0.345 0.000 1.148 108 D HN 0.667 nan 8.370 nan 0.000 0.483 109 E N 2.086 122.328 120.200 0.070 0.000 2.333 109 E HA -0.245 4.109 4.350 0.005 0.000 0.198 109 E C 0.811 177.347 176.600 -0.108 0.000 1.007 109 E CA 1.238 57.617 56.400 -0.035 0.000 0.845 109 E CB -0.208 29.401 29.700 -0.151 0.000 0.766 109 E HN 0.684 nan 8.360 nan 0.000 0.507 110 H N -0.967 118.163 119.070 0.100 0.000 2.431 110 H HA 0.031 4.590 4.556 0.006 0.000 0.295 110 H C 1.817 177.202 175.328 0.094 0.000 1.038 110 H CA 1.259 57.353 56.048 0.077 0.000 1.360 110 H CB 0.004 29.793 29.762 0.045 0.000 1.433 110 H HN 0.304 nan 8.280 nan 0.000 0.536 111 H N 0.372 119.489 119.070 0.078 0.000 2.423 111 H HA -0.048 4.511 4.556 0.006 0.000 0.297 111 H C 1.792 177.145 175.328 0.041 0.000 1.075 111 H CA 1.453 57.483 56.048 -0.031 0.000 1.342 111 H CB -0.077 29.392 29.762 -0.487 0.000 1.395 111 H HN 0.288 nan 8.280 nan 0.000 0.530 112 I N -0.042 120.550 120.570 0.036 0.000 2.277 112 I HA -0.111 4.062 4.170 0.005 0.000 0.243 112 I C 2.670 178.774 176.117 -0.022 0.000 1.094 112 I CA 0.815 62.104 61.300 -0.018 0.000 1.393 112 I CB -0.404 37.635 38.000 0.064 0.000 1.078 112 I HN 0.410 nan 8.210 nan 0.000 0.417 113 A N 0.751 123.595 122.820 0.040 0.000 1.978 113 A HA -0.259 4.064 4.320 0.005 0.000 0.220 113 A C 2.190 179.822 177.584 0.081 0.000 1.170 113 A CA 1.485 53.555 52.037 0.056 0.000 0.636 113 A CB -0.864 18.186 19.000 0.084 0.000 0.810 113 A HN 0.495 nan 8.150 nan 0.000 0.448 114 F N 0.503 120.414 119.950 -0.065 0.000 2.084 114 F HA -0.052 4.479 4.527 0.006 0.000 0.296 114 F C 1.804 177.539 175.800 -0.107 0.000 1.111 114 F CA 1.525 59.475 58.000 -0.084 0.000 1.224 114 F CB -0.477 38.449 39.000 -0.122 0.000 0.991 114 F HN 0.116 nan 8.300 nan 0.000 0.471 115 L N 0.441 121.364 121.223 -0.500 0.000 2.201 115 L HA -0.215 4.128 4.340 0.005 0.000 0.212 115 L C 1.993 178.696 176.870 -0.278 0.000 1.105 115 L CA 1.004 55.513 54.840 -0.552 0.000 0.775 115 L CB -0.862 40.958 42.059 -0.398 0.000 0.913 115 L HN 0.204 nan 8.230 nan 0.000 0.440 116 N N -0.072 118.531 118.700 -0.161 0.000 2.244 116 N HA -0.192 4.551 4.740 0.005 0.000 0.183 116 N C 1.782 177.282 175.510 -0.016 0.000 1.016 116 N CA 0.892 53.907 53.050 -0.058 0.000 0.866 116 N CB -0.094 38.369 38.487 -0.040 0.000 0.980 116 N HN 0.273 nan 8.380 nan 0.000 0.430 117 E N 0.838 120.996 120.200 -0.070 0.000 2.072 117 E HA -0.034 4.320 4.350 0.005 0.000 0.191 117 E C 1.805 178.357 176.600 -0.079 0.000 0.985 117 E CA 0.551 56.926 56.400 -0.041 0.000 0.801 117 E CB -0.215 29.479 29.700 -0.009 0.000 0.750 117 E HN 0.029 nan 8.360 nan 0.000 0.452 118 V N 0.539 120.327 119.914 -0.210 0.000 2.287 118 V HA -0.284 3.839 4.120 0.005 0.000 0.248 118 V C 2.194 178.230 176.094 -0.096 0.000 1.053 118 V CA 2.213 64.392 62.300 -0.203 0.000 1.027 118 V CB -0.845 30.760 31.823 -0.362 0.000 0.646 118 V HN 0.405 nan 8.190 nan 0.000 0.447 119 Y N 1.348 121.557 120.300 -0.152 0.000 2.128 119 Y HA -0.245 4.308 4.550 0.005 0.000 0.284 119 Y C 2.408 178.269 175.900 -0.065 0.000 1.154 119 Y CA 1.749 59.789 58.100 -0.099 0.000 1.149 119 Y CB -0.529 37.874 38.460 -0.094 0.000 0.976 119 Y HN 0.149 nan 8.280 nan 0.000 0.505 120 A N 0.221 123.081 122.820 0.067 0.000 1.940 120 A HA -0.171 4.152 4.320 0.005 0.000 0.219 120 A C 2.160 179.703 177.584 -0.068 0.000 1.176 120 A CA 1.913 53.965 52.037 0.024 0.000 0.631 120 A CB -1.123 17.917 19.000 0.067 0.000 0.814 120 A HN 0.569 nan 8.150 nan 0.000 0.446 121 L N -1.254 119.934 121.223 -0.059 0.000 2.478 121 L HA -0.037 4.306 4.340 0.005 0.000 0.223 121 L C 1.836 178.677 176.870 -0.047 0.000 1.140 121 L CA 0.600 55.423 54.840 -0.027 0.000 0.842 121 L CB -0.061 42.004 42.059 0.010 0.000 0.953 121 L HN 0.367 nan 8.230 nan 0.000 0.452 122 Q N -1.133 118.575 119.800 -0.153 0.000 2.139 122 Q HA 0.100 4.443 4.340 0.005 0.000 0.219 122 Q C 1.953 177.722 176.000 -0.386 0.000 0.805 122 Q CA 0.427 56.121 55.803 -0.181 0.000 1.024 122 Q CB 0.978 29.645 28.738 -0.118 0.000 1.163 122 Q HN 0.482 nan 8.270 nan 0.000 0.485 123 S N 0.463 115.870 115.700 -0.488 0.000 2.392 123 S HA -0.203 4.271 4.470 0.005 0.000 0.232 123 S C 1.623 175.989 174.600 -0.390 0.000 1.041 123 S CA 1.093 58.892 58.200 -0.669 0.000 1.026 123 S CB -0.006 62.956 63.200 -0.397 0.000 0.845 123 S HN 0.210 nan 8.310 nan 0.000 0.465 124 Q N 1.263 120.905 119.800 -0.263 0.000 2.432 124 Q HA 0.276 4.620 4.340 0.005 0.000 0.205 124 Q C 0.949 176.542 176.000 -0.678 0.000 0.945 124 Q CA 0.244 55.916 55.803 -0.219 0.000 0.924 124 Q CB -0.406 28.378 28.738 0.077 0.000 1.016 124 Q HN 0.619 nan 8.270 nan 0.000 0.503 125 S N 2.371 117.534 115.700 -0.895 0.000 2.546 125 S HA 0.035 4.508 4.470 0.005 0.000 0.290 125 S C -0.017 173.966 174.600 -1.029 0.000 1.290 125 S CA -0.234 57.084 58.200 -1.471 0.000 1.069 125 S CB 0.119 62.883 63.200 -0.728 0.000 0.846 125 S HN 0.222 nan 8.310 nan 0.000 0.495 126 N N 4.943 122.940 118.700 -1.171 0.000 2.549 126 N HA 0.419 5.162 4.740 0.005 0.000 0.281 126 N C -2.691 172.721 175.510 -0.162 0.000 1.084 126 N CA -2.089 50.690 53.050 -0.453 0.000 0.862 126 N CB 1.933 40.266 38.487 -0.256 0.000 1.333 126 N HN 0.240 nan 8.380 nan 0.000 0.523 127 P HA 0.066 nan 4.420 nan 0.000 0.252 127 P C 1.308 178.577 177.300 -0.051 0.000 1.265 127 P CA 0.147 63.239 63.100 -0.013 0.000 0.775 127 P CB 0.326 32.015 31.700 -0.019 0.000 1.128 128 L N -0.684 120.439 121.223 -0.167 0.000 2.291 128 L HA -0.043 4.300 4.340 0.005 0.000 0.214 128 L C 0.312 176.929 176.870 -0.421 0.000 1.120 128 L CA 1.038 55.654 54.840 -0.372 0.000 0.799 128 L CB -0.145 41.614 42.059 -0.501 0.000 0.925 128 L HN 0.148 nan 8.230 nan 0.000 0.446 129 H N -0.334 118.813 119.070 0.129 0.000 2.539 129 H HA 0.249 4.808 4.556 0.005 0.000 0.247 129 H C -1.881 173.563 175.328 0.194 0.000 1.363 129 H CA -2.113 54.039 56.048 0.174 0.000 1.371 129 H CB 0.730 30.662 29.762 0.282 0.000 1.438 129 H HN 0.149 nan 8.280 nan 0.000 0.523 130 P HA -0.097 nan 4.420 nan 0.000 0.233 130 P C 1.250 178.603 177.300 0.088 0.000 1.167 130 P CA 0.804 63.987 63.100 0.139 0.000 0.770 130 P CB 0.414 32.178 31.700 0.106 0.000 0.837 131 D N -0.931 119.515 120.400 0.076 0.000 2.305 131 D HA -0.041 4.602 4.640 0.005 0.000 0.206 131 D C 1.719 177.956 176.300 -0.104 0.000 0.974 131 D CA 0.553 54.549 54.000 -0.007 0.000 0.871 131 D CB -0.802 39.997 40.800 -0.001 0.000 0.947 131 D HN 0.198 nan 8.370 nan 0.000 0.516 132 L N -1.207 119.923 121.223 -0.155 0.000 2.202 132 L HA 0.115 4.458 4.340 0.005 0.000 0.205 132 L C 0.747 177.218 176.870 -0.665 0.000 1.083 132 L CA 0.407 54.922 54.840 -0.541 0.000 0.790 132 L CB 0.130 41.614 42.059 -0.958 0.000 0.942 132 L HN 0.039 nan 8.230 nan 0.000 0.452 133 W N 0.985 122.268 121.300 -0.028 0.000 2.165 133 W HA 0.290 4.953 4.660 0.005 0.000 0.288 133 W C -1.854 174.594 176.519 -0.119 0.000 0.900 133 W CA -1.342 55.960 57.345 -0.073 0.000 1.914 133 W CB 0.090 29.515 29.460 -0.057 0.000 2.091 133 W HN -0.007 nan 8.180 nan 0.000 0.399 134 P HA -0.177 nan 4.420 nan 0.000 0.226 134 P C 1.705 178.885 177.300 -0.199 0.000 1.153 134 P CA 1.461 64.518 63.100 -0.073 0.000 0.777 134 P CB 0.117 31.766 31.700 -0.085 0.000 0.794 135 S N -0.732 114.818 115.700 -0.250 0.000 2.368 135 S HA -0.125 4.349 4.470 0.005 0.000 0.225 135 S C 2.003 175.957 174.600 -1.075 0.000 1.030 135 S CA 1.797 59.628 58.200 -0.614 0.000 0.999 135 S CB -1.901 61.042 63.200 -0.427 0.000 0.844 135 S HN 0.093 nan 8.310 nan 0.000 0.459 136 T N 2.582 116.832 114.554 -0.506 0.000 2.777 136 T HA 0.182 4.536 4.350 0.005 0.000 0.266 136 T C 2.221 176.789 174.700 -0.221 0.000 1.040 136 T CA 1.220 63.136 62.100 -0.307 0.000 1.141 136 T CB -0.793 68.044 68.868 -0.051 0.000 0.868 136 T HN 0.611 nan 8.240 nan 0.000 0.444 137 A N 1.655 124.383 122.820 -0.154 0.000 1.978 137 A HA -0.137 4.186 4.320 0.005 0.000 0.220 137 A C 2.221 179.732 177.584 -0.121 0.000 1.170 137 A CA 1.723 53.711 52.037 -0.082 0.000 0.636 137 A CB -0.490 18.487 19.000 -0.038 0.000 0.810 137 A HN 0.435 nan 8.150 nan 0.000 0.448 138 K N -0.746 119.487 120.400 -0.279 0.000 2.001 138 K HA -0.103 4.220 4.320 0.005 0.000 0.208 138 K C 1.790 178.279 176.600 -0.184 0.000 1.048 138 K CA 1.471 57.601 56.287 -0.261 0.000 0.932 138 K CB -0.393 31.860 32.500 -0.412 0.000 0.715 138 K HN 0.511 nan 8.250 nan 0.000 0.437 139 F N 1.621 121.360 119.950 -0.352 0.000 2.065 139 F HA -0.254 4.276 4.527 0.005 0.000 0.298 139 F C 2.457 178.236 175.800 -0.035 0.000 1.112 139 F CA 1.326 59.038 58.000 -0.480 0.000 1.212 139 F CB -0.278 38.423 39.000 -0.497 0.000 0.975 139 F HN 0.221 nan 8.300 nan 0.000 0.476 140 E N 0.412 120.715 120.200 0.171 0.000 2.085 140 E HA -0.240 4.113 4.350 0.005 0.000 0.194 140 E C 2.359 179.057 176.600 0.164 0.000 0.994 140 E CA 1.001 57.499 56.400 0.164 0.000 0.801 140 E CB -0.317 29.448 29.700 0.108 0.000 0.743 140 E HN 0.411 nan 8.360 nan 0.000 0.453 141 A N 1.083 123.976 122.820 0.123 0.000 1.933 141 A HA -0.240 4.083 4.320 0.005 0.000 0.218 141 A C 1.864 179.553 177.584 0.174 0.000 1.175 141 A CA 1.544 53.654 52.037 0.123 0.000 0.628 141 A CB -0.297 18.749 19.000 0.077 0.000 0.814 141 A HN 0.178 nan 8.150 nan 0.000 0.444 142 E N -0.794 119.557 120.200 0.252 0.000 2.170 142 E HA -0.011 4.342 4.350 0.005 0.000 0.191 142 E C 1.921 178.736 176.600 0.359 0.000 0.981 142 E CA 0.675 57.279 56.400 0.339 0.000 0.830 142 E CB -0.039 29.976 29.700 0.525 0.000 0.775 142 E HN 0.361 nan 8.360 nan 0.000 0.470 143 V N 0.925 121.080 119.914 0.403 0.000 2.295 143 V HA -0.235 3.888 4.120 0.005 0.000 0.246 143 V C 2.276 178.520 176.094 0.250 0.000 1.049 143 V CA 1.331 63.834 62.300 0.337 0.000 1.024 143 V CB -0.272 31.745 31.823 0.323 0.000 0.648 143 V HN 0.144 nan 8.190 nan 0.000 0.447 144 V N 0.104 120.144 119.914 0.209 0.000 2.407 144 V HA -0.248 3.875 4.120 0.005 0.000 0.248 144 V C 2.574 178.750 176.094 0.137 0.000 1.055 144 V CA 2.038 64.434 62.300 0.161 0.000 1.049 144 V CB -0.931 30.978 31.823 0.143 0.000 0.662 144 V HN 0.570 nan 8.190 nan 0.000 0.455 145 A N -0.904 122.005 122.820 0.147 0.000 1.874 145 A HA -0.102 4.222 4.320 0.005 0.000 0.214 145 A C 2.215 179.880 177.584 0.136 0.000 1.189 145 A CA 1.576 53.684 52.037 0.119 0.000 0.615 145 A CB -0.388 18.680 19.000 0.114 0.000 0.830 145 A HN 0.439 nan 8.150 nan 0.000 0.443 146 M N -0.453 119.249 119.600 0.170 0.000 2.159 146 M HA -0.127 4.356 4.480 0.005 0.000 0.263 146 M C 2.091 178.486 176.300 0.159 0.000 1.063 146 M CA 1.888 57.300 55.300 0.188 0.000 1.110 146 M CB -0.549 32.175 32.600 0.207 0.000 1.374 146 M HN 0.432 nan 8.290 nan 0.000 0.411 147 T N 0.512 115.147 114.554 0.135 0.000 2.857 147 T HA -0.000 4.353 4.350 0.005 0.000 0.266 147 T C 1.909 176.607 174.700 -0.003 0.000 1.048 147 T CA 1.280 63.404 62.100 0.040 0.000 1.139 147 T CB -0.246 68.700 68.868 0.129 0.000 0.874 147 T HN 0.470 nan 8.240 nan 0.000 0.455 148 A N 1.570 124.418 122.820 0.047 0.000 1.865 148 A HA -0.202 4.121 4.320 0.005 0.000 0.217 148 A C 2.019 179.601 177.584 -0.004 0.000 1.191 148 A CA 2.351 54.393 52.037 0.008 0.000 0.623 148 A CB -1.118 17.874 19.000 -0.013 0.000 0.826 148 A HN 0.654 nan 8.150 nan 0.000 0.444 149 H N -0.636 118.404 119.070 -0.049 0.000 2.289 149 H HA -0.171 4.388 4.556 0.005 0.000 0.296 149 H C 1.970 177.243 175.328 -0.090 0.000 1.091 149 H CA 2.369 58.385 56.048 -0.053 0.000 1.274 149 H CB -0.374 29.381 29.762 -0.012 0.000 1.364 149 H HN 0.410 nan 8.280 nan 0.000 0.490 150 M N -0.227 119.215 119.600 -0.263 0.000 2.144 150 M HA -0.133 4.350 4.480 0.005 0.000 0.260 150 M C 0.604 176.635 176.300 -0.449 0.000 1.067 150 M CA 1.631 56.675 55.300 -0.426 0.000 1.095 150 M CB 0.064 32.443 32.600 -0.369 0.000 1.365 150 M HN 0.335 nan 8.290 nan 0.000 0.406 151 L N 0.310 121.354 121.223 -0.298 0.000 2.978 151 L HA 0.311 4.654 4.340 0.005 0.000 0.239 151 L C 0.770 177.544 176.870 -0.160 0.000 1.293 151 L CA -0.101 54.576 54.840 -0.271 0.000 1.085 151 L CB -0.335 41.635 42.059 -0.148 0.000 1.432 151 L HN 0.559 nan 8.230 nan 0.000 0.512 152 G N 0.129 108.795 108.800 -0.224 0.000 2.272 152 G HA2 -0.267 3.696 3.960 0.005 0.000 0.280 152 G HA3 -0.267 3.696 3.960 0.005 0.000 0.280 152 G C 0.872 175.740 174.900 -0.053 0.000 1.067 152 G CA 0.233 45.245 45.100 -0.146 0.000 0.902 152 G HN 0.594 nan 8.290 nan 0.000 0.500 153 G N -0.651 108.094 108.800 -0.093 0.000 2.572 153 G HA2 0.151 4.114 3.960 0.005 0.000 0.216 153 G HA3 0.151 4.114 3.960 0.005 0.000 0.216 153 G C 1.084 175.916 174.900 -0.113 0.000 1.133 153 G CA 1.437 46.430 45.100 -0.177 0.000 0.791 153 G HN 0.550 nan 8.290 nan 0.000 0.538 154 D N 1.168 121.550 120.400 -0.030 0.000 2.137 154 D HA 0.108 4.751 4.640 0.005 0.000 0.202 154 D C 2.469 178.755 176.300 -0.024 0.000 0.970 154 D CA 0.886 54.883 54.000 -0.003 0.000 0.837 154 D CB -0.220 40.616 40.800 0.061 0.000 0.981 154 D HN 0.237 nan 8.370 nan 0.000 0.475 155 A N 0.218 123.021 122.820 -0.028 0.000 2.276 155 A HA 0.264 4.587 4.320 0.005 0.000 0.205 155 A C 1.705 179.277 177.584 -0.020 0.000 1.234 155 A CA 1.178 53.200 52.037 -0.024 0.000 0.797 155 A CB -0.592 18.389 19.000 -0.031 0.000 0.769 155 A HN 0.248 nan 8.150 nan 0.000 0.491 156 A N -2.782 120.012 122.820 -0.043 0.000 2.508 156 A HA 0.499 4.823 4.320 0.005 0.000 0.250 156 A C 1.498 179.049 177.584 -0.055 0.000 1.208 156 A CA 0.916 52.923 52.037 -0.049 0.000 0.960 156 A CB -0.055 18.875 19.000 -0.116 0.000 1.099 156 A HN 1.716 nan 8.150 nan 0.000 0.542 157 G N -1.740 107.032 108.800 -0.046 0.000 2.195 157 G HA2 0.203 4.166 3.960 0.005 0.000 0.224 157 G HA3 0.203 4.166 3.960 0.005 0.000 0.224 157 G C 1.458 176.332 174.900 -0.043 0.000 0.990 157 G CA 0.658 45.736 45.100 -0.036 0.000 0.639 157 G HN 2.074 nan 8.290 nan 0.000 0.514 158 G N -0.907 107.854 108.800 -0.065 0.000 2.137 158 G HA2 -0.006 3.957 3.960 0.005 0.000 0.237 158 G HA3 -0.006 3.957 3.960 0.005 0.000 0.237 158 G C 1.029 175.887 174.900 -0.071 0.000 1.002 158 G CA 1.713 46.775 45.100 -0.062 0.000 0.702 158 G HN 2.068 nan 8.290 nan 0.000 0.515 159 T N -2.262 112.236 114.554 -0.094 0.000 3.086 159 T HA 0.457 4.811 4.350 0.005 0.000 0.250 159 T C 1.045 175.665 174.700 -0.133 0.000 1.074 159 T CA 0.343 62.387 62.100 -0.092 0.000 0.988 159 T CB 1.014 69.835 68.868 -0.078 0.000 0.988 159 T HN 0.534 nan 8.240 nan 0.000 0.530 160 V N 3.313 123.102 119.914 -0.208 0.000 2.529 160 V HA 0.308 4.431 4.120 0.005 0.000 0.292 160 V C 0.845 176.844 176.094 -0.157 0.000 1.028 160 V CA -0.668 61.446 62.300 -0.310 0.000 1.074 160 V CB -0.782 30.689 31.823 -0.587 0.000 0.958 160 V HN 0.870 nan 8.190 nan 0.000 0.481 161 C N 3.197 122.445 119.300 -0.087 0.000 3.171 161 C HA 1.077 5.540 4.460 0.005 0.000 0.308 161 C C 0.189 175.238 174.990 0.098 0.000 1.334 161 C CA -0.064 58.961 59.018 0.012 0.000 1.473 161 C CB 1.169 28.919 27.740 0.018 0.000 1.866 161 C HN 1.128 nan 8.230 nan 0.000 0.465 162 G N 0.081 108.963 108.800 0.137 0.000 2.570 162 G HA2 0.911 4.875 3.960 0.005 0.000 0.310 162 G HA3 0.911 4.875 3.960 0.005 0.000 0.310 162 G C -0.949 174.071 174.900 0.201 0.000 1.266 162 G CA 0.247 45.463 45.100 0.194 0.000 0.825 162 G HN 1.833 nan 8.290 nan 0.000 0.483 163 T N -3.022 111.649 114.554 0.194 0.000 2.864 163 T HA 0.651 5.004 4.350 0.005 0.000 0.299 163 T C -1.020 173.763 174.700 0.137 0.000 1.166 163 T CA -0.618 61.593 62.100 0.184 0.000 1.007 163 T CB 1.603 70.610 68.868 0.232 0.000 1.219 163 T HN 0.822 nan 8.240 nan 0.000 0.506 164 V N 2.906 122.893 119.914 0.122 0.000 2.461 164 V HA 0.590 4.713 4.120 0.005 0.000 0.275 164 V C 1.144 177.277 176.094 0.065 0.000 1.047 164 V CA -0.045 62.310 62.300 0.092 0.000 0.955 164 V CB 0.837 32.719 31.823 0.099 0.000 0.988 164 V HN 1.284 nan 8.190 nan 0.000 0.471 165 T N 0.778 115.346 114.554 0.022 0.000 2.870 165 T HA 0.332 4.686 4.350 0.005 0.000 0.277 165 T C 1.044 175.717 174.700 -0.044 0.000 1.000 165 T CA 0.111 62.204 62.100 -0.012 0.000 0.982 165 T CB 1.623 70.459 68.868 -0.053 0.000 1.249 165 T HN 0.639 nan 8.240 nan 0.000 0.589 166 S N -1.334 114.330 115.700 -0.060 0.000 2.548 166 S HA 0.545 5.019 4.470 0.005 0.000 0.215 166 S C 0.974 175.517 174.600 -0.095 0.000 0.976 166 S CA 0.136 58.306 58.200 -0.050 0.000 0.908 166 S CB -0.679 62.510 63.200 -0.017 0.000 0.781 166 S HN 1.635 nan 8.310 nan 0.000 0.519 167 G N -0.830 107.868 108.800 -0.171 0.000 2.321 167 G HA2 0.426 4.389 3.960 0.005 0.000 0.298 167 G HA3 0.426 4.389 3.960 0.005 0.000 0.298 167 G C 0.445 175.215 174.900 -0.217 0.000 1.385 167 G CA -0.204 44.745 45.100 -0.252 0.000 0.856 167 G HN 0.354 nan 8.290 nan 0.000 0.584 168 G N -0.619 108.060 108.800 -0.202 0.000 2.476 168 G HA2 -0.093 3.870 3.960 0.005 0.000 0.218 168 G HA3 -0.093 3.870 3.960 0.005 0.000 0.218 168 G C 1.795 176.580 174.900 -0.192 0.000 1.164 168 G CA 2.644 47.641 45.100 -0.171 0.000 0.768 168 G HN 0.985 nan 8.290 nan 0.000 0.560 169 T N 0.207 114.653 114.554 -0.180 0.000 2.684 169 T HA -0.121 4.232 4.350 0.005 0.000 0.267 169 T C 2.109 176.678 174.700 -0.217 0.000 1.036 169 T CA 1.585 63.576 62.100 -0.182 0.000 1.148 169 T CB -0.208 68.595 68.868 -0.108 0.000 0.863 169 T HN 0.524 nan 8.240 nan 0.000 0.436 170 E N 0.514 120.576 120.200 -0.231 0.000 2.077 170 E HA -0.138 4.216 4.350 0.005 0.000 0.193 170 E C 2.421 178.839 176.600 -0.303 0.000 0.989 170 E CA 1.210 57.394 56.400 -0.361 0.000 0.800 170 E CB -0.056 29.439 29.700 -0.342 0.000 0.746 170 E HN 0.363 nan 8.360 nan 0.000 0.452 171 S N 0.963 116.540 115.700 -0.205 0.000 2.359 171 S HA -0.213 4.261 4.470 0.005 0.000 0.222 171 S C 2.010 176.492 174.600 -0.196 0.000 1.038 171 S CA 1.334 59.444 58.200 -0.150 0.000 1.051 171 S CB -0.426 62.716 63.200 -0.096 0.000 0.944 171 S HN 0.268 nan 8.310 nan 0.000 0.433 172 L N 1.167 122.236 121.223 -0.256 0.000 1.990 172 L HA -0.170 4.173 4.340 0.005 0.000 0.213 172 L C 2.415 179.117 176.870 -0.281 0.000 1.072 172 L CA 1.256 55.853 54.840 -0.405 0.000 0.755 172 L CB -0.758 40.960 42.059 -0.568 0.000 0.889 172 L HN 0.308 nan 8.230 nan 0.000 0.432 173 L N -0.574 120.545 121.223 -0.174 0.000 1.990 173 L HA -0.284 4.060 4.340 0.005 0.000 0.213 173 L C 2.632 179.551 176.870 0.081 0.000 1.072 173 L CA 1.497 56.394 54.840 0.095 0.000 0.755 173 L CB -0.687 41.447 42.059 0.126 0.000 0.889 173 L HN 0.296 nan 8.230 nan 0.000 0.432 174 L N -0.222 120.970 121.223 -0.052 0.000 1.990 174 L HA -0.267 4.076 4.340 0.005 0.000 0.213 174 L C 2.928 179.802 176.870 0.008 0.000 1.072 174 L CA 1.483 56.349 54.840 0.043 0.000 0.755 174 L CB -0.743 41.341 42.059 0.041 0.000 0.889 174 L HN 0.282 nan 8.230 nan 0.000 0.432 175 A N -0.294 122.493 122.820 -0.055 0.000 1.859 175 A HA -0.277 4.046 4.320 0.005 0.000 0.217 175 A C 2.300 179.878 177.584 -0.011 0.000 1.198 175 A CA 2.121 54.107 52.037 -0.084 0.000 0.629 175 A CB -0.535 18.282 19.000 -0.304 0.000 0.830 175 A HN 0.332 nan 8.150 nan 0.000 0.446 176 M N -0.358 119.266 119.600 0.039 0.000 2.082 176 M HA -0.199 4.285 4.480 0.005 0.000 0.258 176 M C 2.135 178.440 176.300 0.008 0.000 1.069 176 M CA 2.202 57.594 55.300 0.154 0.000 1.102 176 M CB -1.265 31.469 32.600 0.223 0.000 1.336 176 M HN 0.581 nan 8.290 nan 0.000 0.404 177 K N -0.301 119.927 120.400 -0.287 0.000 2.057 177 K HA -0.129 4.194 4.320 0.005 0.000 0.207 177 K C 1.894 178.406 176.600 -0.147 0.000 1.049 177 K CA 1.726 57.733 56.287 -0.467 0.000 0.931 177 K CB 0.033 32.070 32.500 -0.771 0.000 0.714 177 K HN 0.267 nan 8.250 nan 0.000 0.440 178 T N 0.329 114.822 114.554 -0.102 0.000 2.622 178 T HA -0.167 4.186 4.350 0.005 0.000 0.266 178 T C 1.622 176.279 174.700 -0.072 0.000 1.047 178 T CA 1.744 63.778 62.100 -0.110 0.000 1.159 178 T CB -0.513 68.219 68.868 -0.226 0.000 0.863 178 T HN 0.327 nan 8.240 nan 0.000 0.422 179 Y N 1.074 121.428 120.300 0.090 0.000 2.207 179 Y HA -0.132 4.422 4.550 0.005 0.000 0.287 179 Y C 2.818 178.829 175.900 0.186 0.000 1.156 179 Y CA 1.105 59.305 58.100 0.167 0.000 1.182 179 Y CB -0.161 38.390 38.460 0.151 0.000 0.979 179 Y HN 0.051 nan 8.280 nan 0.000 0.521 180 R N 0.596 121.233 120.500 0.228 0.000 2.081 180 R HA -0.177 4.166 4.340 0.005 0.000 0.235 180 R C 1.288 177.629 176.300 0.068 0.000 1.131 180 R CA 2.095 58.279 56.100 0.141 0.000 0.960 180 R CB -0.223 30.139 30.300 0.103 0.000 0.856 180 R HN 0.252 nan 8.270 nan 0.000 0.436 181 D N -0.710 119.706 120.400 0.026 0.000 2.183 181 D HA -0.145 4.499 4.640 0.005 0.000 0.203 181 D C 1.353 177.501 176.300 -0.253 0.000 0.969 181 D CA 0.835 54.820 54.000 -0.026 0.000 0.842 181 D CB -0.330 40.513 40.800 0.072 0.000 0.957 181 D HN 0.374 nan 8.370 nan 0.000 0.484 182 W N 2.067 123.001 121.300 -0.611 0.000 2.408 182 W HA -0.038 4.625 4.660 0.005 0.000 0.311 182 W C 2.298 178.601 176.519 -0.360 0.000 1.190 182 W CA 2.083 58.894 57.345 -0.891 0.000 1.321 182 W CB -0.465 28.629 29.460 -0.611 0.000 1.143 182 W HN -0.071 nan 8.180 nan 0.000 0.501 183 A N 1.184 123.877 122.820 -0.212 0.000 1.940 183 A HA -0.253 4.070 4.320 0.005 0.000 0.219 183 A C 2.160 179.561 177.584 -0.306 0.000 1.176 183 A CA 2.173 53.983 52.037 -0.378 0.000 0.631 183 A CB -1.057 17.913 19.000 -0.050 0.000 0.814 183 A HN 0.521 nan 8.150 nan 0.000 0.446 184 R N -0.519 119.872 120.500 -0.181 0.000 2.073 184 R HA 0.006 4.350 4.340 0.005 0.000 0.229 184 R C 2.231 178.450 176.300 -0.136 0.000 1.120 184 R CA 1.427 57.457 56.100 -0.116 0.000 0.967 184 R CB -0.414 29.860 30.300 -0.043 0.000 0.862 184 R HN 0.386 nan 8.270 nan 0.000 0.436 185 A N 0.321 123.038 122.820 -0.171 0.000 1.872 185 A HA -0.122 4.201 4.320 0.005 0.000 0.214 185 A C 2.268 179.764 177.584 -0.147 0.000 1.187 185 A CA 1.888 53.868 52.037 -0.095 0.000 0.614 185 A CB -0.806 18.212 19.000 0.031 0.000 0.826 185 A HN 0.648 nan 8.150 nan 0.000 0.442 186 T N -2.403 111.955 114.554 -0.326 0.000 2.866 186 T HA 0.060 4.414 4.350 0.005 0.000 0.250 186 T C 1.622 176.144 174.700 -0.297 0.000 1.033 186 T CA 1.259 63.164 62.100 -0.324 0.000 1.145 186 T CB -0.244 68.318 68.868 -0.510 0.000 0.866 186 T HN 0.354 nan 8.240 nan 0.000 0.434 187 K N 0.881 121.040 120.400 -0.401 0.000 2.404 187 K HA 0.396 4.719 4.320 0.005 0.000 0.194 187 K C 1.290 177.788 176.600 -0.171 0.000 1.023 187 K CA 0.290 56.413 56.287 -0.273 0.000 1.094 187 K CB 0.133 32.439 32.500 -0.324 0.000 0.841 187 K HN 0.561 nan 8.250 nan 0.000 0.523 188 G N 2.255 110.962 108.800 -0.156 0.000 2.233 188 G HA2 -0.274 3.689 3.960 0.005 0.000 0.270 188 G HA3 -0.274 3.689 3.960 0.005 0.000 0.270 188 G C 0.074 174.931 174.900 -0.070 0.000 1.011 188 G CA 0.016 45.061 45.100 -0.092 0.000 0.762 188 G HN 0.327 nan 8.290 nan 0.000 0.511 189 I N 1.756 122.275 120.570 -0.086 0.000 2.347 189 I HA 0.217 4.391 4.170 0.005 0.000 0.294 189 I C 1.681 177.785 176.117 -0.020 0.000 1.090 189 I CA 0.538 61.809 61.300 -0.048 0.000 1.314 189 I CB 0.806 38.777 38.000 -0.049 0.000 1.423 189 I HN 0.245 nan 8.210 nan 0.000 0.503 190 T N 1.447 115.998 114.554 -0.005 0.000 3.069 190 T HA 0.361 4.714 4.350 0.005 0.000 0.252 190 T C 0.611 175.326 174.700 0.025 0.000 1.053 190 T CA -0.059 62.048 62.100 0.010 0.000 0.964 190 T CB 0.360 69.233 68.868 0.009 0.000 1.005 190 T HN 0.581 nan 8.240 nan 0.000 0.532 191 A N 2.333 125.168 122.820 0.026 0.000 3.216 191 A HA 0.687 5.010 4.320 0.005 0.000 0.321 191 A C -3.066 174.543 177.584 0.042 0.000 1.042 191 A CA -1.397 50.662 52.037 0.036 0.000 0.838 191 A CB 0.536 19.554 19.000 0.030 0.000 1.136 191 A HN 0.265 nan 8.150 nan 0.000 0.483 192 P HA 0.357 nan 4.420 nan 0.000 0.272 192 P C -0.286 177.054 177.300 0.067 0.000 1.223 192 P CA 0.216 63.354 63.100 0.064 0.000 0.784 192 P CB 0.795 32.549 31.700 0.091 0.000 0.923 193 E N 0.320 120.553 120.200 0.057 0.000 2.312 193 E HA 0.725 5.079 4.350 0.005 0.000 0.267 193 E C -1.086 175.542 176.600 0.046 0.000 0.894 193 E CA -1.152 55.277 56.400 0.047 0.000 0.773 193 E CB 2.394 32.108 29.700 0.024 0.000 1.241 193 E HN 0.409 nan 8.360 nan 0.000 0.432 194 A N 1.398 124.242 122.820 0.040 0.000 2.414 194 A HA 0.638 4.962 4.320 0.005 0.000 0.306 194 A C -1.147 176.418 177.584 -0.032 0.000 1.054 194 A CA -0.627 51.420 52.037 0.016 0.000 0.724 194 A CB 1.493 20.534 19.000 0.068 0.000 1.267 194 A HN 0.297 nan 8.150 nan 0.000 0.418 195 V N 2.717 122.586 119.914 -0.076 0.000 2.376 195 V HA 0.608 4.731 4.120 0.005 0.000 0.287 195 V C -0.163 175.838 176.094 -0.155 0.000 1.015 195 V CA -0.355 61.885 62.300 -0.099 0.000 0.834 195 V CB 1.015 32.783 31.823 -0.091 0.000 1.001 195 V HN 1.258 nan 8.190 nan 0.000 0.428 196 V N 3.720 123.523 119.914 -0.186 0.000 3.102 196 V HA 0.824 4.947 4.120 0.005 0.000 0.312 196 V C -2.928 173.072 176.094 -0.157 0.000 1.135 196 V CA -2.862 59.283 62.300 -0.258 0.000 1.022 196 V CB 2.510 34.004 31.823 -0.547 0.000 1.056 196 V HN 0.577 nan 8.190 nan 0.000 0.436 197 P HA 0.180 nan 4.420 nan 0.000 0.272 197 P C 0.673 177.954 177.300 -0.031 0.000 1.240 197 P CA 0.012 63.081 63.100 -0.052 0.000 0.791 197 P CB 0.918 32.606 31.700 -0.020 0.000 0.978 198 V N 1.166 121.088 119.914 0.013 0.000 3.305 198 V HA -0.129 3.995 4.120 0.005 0.000 0.269 198 V C 1.620 177.753 176.094 0.064 0.000 1.157 198 V CA 2.366 64.689 62.300 0.038 0.000 1.157 198 V CB -1.162 30.694 31.823 0.056 0.000 0.772 198 V HN 0.682 nan 8.190 nan 0.000 0.498 199 S N 0.122 115.865 115.700 0.072 0.000 2.503 199 S HA 0.344 4.817 4.470 0.005 0.000 0.217 199 S C 1.171 175.827 174.600 0.093 0.000 0.999 199 S CA 0.410 58.659 58.200 0.082 0.000 0.914 199 S CB -0.126 63.142 63.200 0.113 0.000 0.782 199 S HN 0.730 nan 8.310 nan 0.000 0.520 200 A N 2.987 125.852 122.820 0.075 0.000 2.555 200 A HA 0.099 4.422 4.320 0.005 0.000 0.233 200 A C 0.470 178.229 177.584 0.290 0.000 1.060 200 A CA 0.009 52.135 52.037 0.148 0.000 0.759 200 A CB -0.465 18.464 19.000 -0.119 0.000 0.995 200 A HN 0.628 nan 8.150 nan 0.000 0.506 201 H N 1.451 120.742 119.070 0.368 0.000 2.948 201 H HA 0.142 4.702 4.556 0.005 0.000 0.351 201 H C 1.468 176.925 175.328 0.216 0.000 1.079 201 H CA 0.686 56.873 56.048 0.232 0.000 1.407 201 H CB 0.860 30.697 29.762 0.125 0.000 1.373 201 H HN 0.724 nan 8.280 nan 0.000 0.605 202 A N 4.469 127.023 122.820 -0.442 0.000 2.131 202 A HA -0.128 4.195 4.320 0.005 0.000 0.220 202 A C 2.375 179.938 177.584 -0.034 0.000 1.158 202 A CA 1.326 53.239 52.037 -0.207 0.000 0.665 202 A CB -0.669 18.148 19.000 -0.306 0.000 0.795 202 A HN 0.802 nan 8.150 nan 0.000 0.460 203 A N -1.166 121.745 122.820 0.151 0.000 2.070 203 A HA -0.012 4.311 4.320 0.005 0.000 0.220 203 A C 1.828 179.360 177.584 -0.086 0.000 1.159 203 A CA 1.234 53.302 52.037 0.052 0.000 0.656 203 A CB -0.699 18.329 19.000 0.045 0.000 0.800 203 A HN 0.524 nan 8.150 nan 0.000 0.453 204 F N 0.230 120.209 119.950 0.049 0.000 2.146 204 F HA -0.153 4.378 4.527 0.006 0.000 0.298 204 F C 2.190 177.990 175.800 -0.001 0.000 1.096 204 F CA 1.487 59.506 58.000 0.032 0.000 1.275 204 F CB -0.081 38.950 39.000 0.052 0.000 1.008 204 F HN 0.206 nan 8.300 nan 0.000 0.480 205 D N 0.223 120.718 120.400 0.159 0.000 2.117 205 D HA -0.192 4.451 4.640 0.005 0.000 0.197 205 D C 2.143 178.426 176.300 -0.028 0.000 0.987 205 D CA 1.091 55.131 54.000 0.067 0.000 0.829 205 D CB -0.325 40.500 40.800 0.042 0.000 0.961 205 D HN 0.231 nan 8.370 nan 0.000 0.460 206 K N 0.659 120.982 120.400 -0.129 0.000 2.032 206 K HA -0.143 4.181 4.320 0.005 0.000 0.209 206 K C 2.040 178.277 176.600 -0.606 0.000 1.048 206 K CA 1.341 57.385 56.287 -0.406 0.000 0.927 206 K CB -0.022 32.205 32.500 -0.455 0.000 0.712 206 K HN 0.001 nan 8.250 nan 0.000 0.441 207 A N 0.909 123.551 122.820 -0.296 0.000 1.933 207 A HA -0.098 4.225 4.320 0.005 0.000 0.218 207 A C 2.289 179.917 177.584 0.074 0.000 1.175 207 A CA 1.794 53.791 52.037 -0.066 0.000 0.628 207 A CB -0.740 18.404 19.000 0.241 0.000 0.814 207 A HN 0.473 nan 8.150 nan 0.000 0.444 208 A N -0.588 122.287 122.820 0.093 0.000 1.883 208 A HA -0.272 4.052 4.320 0.005 0.000 0.217 208 A C 2.146 179.784 177.584 0.089 0.000 1.186 208 A CA 1.919 54.031 52.037 0.124 0.000 0.624 208 A CB -0.657 18.407 19.000 0.106 0.000 0.822 208 A HN 0.643 nan 8.150 nan 0.000 0.444 209 Q N -1.834 117.993 119.800 0.046 0.000 2.079 209 Q HA -0.158 4.185 4.340 0.005 0.000 0.200 209 Q C 2.065 178.150 176.000 0.142 0.000 0.974 209 Q CA 1.673 57.535 55.803 0.099 0.000 0.840 209 Q CB -0.303 28.512 28.738 0.127 0.000 0.898 209 Q HN 0.785 nan 8.270 nan 0.000 0.430 210 Y N -0.703 119.441 120.300 -0.261 0.000 2.114 210 Y HA -0.165 4.388 4.550 0.005 0.000 0.284 210 Y C 1.716 177.398 175.900 -0.364 0.000 1.143 210 Y CA 0.808 58.620 58.100 -0.479 0.000 1.135 210 Y CB -0.585 37.259 38.460 -1.026 0.000 0.980 210 Y HN 0.124 nan 8.280 nan 0.000 0.499 211 F N -1.232 118.870 119.950 0.252 0.000 2.727 211 F HA 0.366 4.896 4.527 0.005 0.000 0.302 211 F C 1.641 177.516 175.800 0.125 0.000 1.097 211 F CA 0.312 58.414 58.000 0.170 0.000 1.330 211 F CB 0.096 39.202 39.000 0.175 0.000 1.084 211 F HN 0.096 nan 8.300 nan 0.000 0.578 212 G N 2.233 111.170 108.800 0.228 0.000 2.289 212 G HA2 -0.287 3.676 3.960 0.005 0.000 0.280 212 G HA3 -0.287 3.676 3.960 0.005 0.000 0.280 212 G C -0.259 174.738 174.900 0.161 0.000 1.089 212 G CA -0.325 44.872 45.100 0.161 0.000 0.939 212 G HN 0.347 nan 8.290 nan 0.000 0.499 213 I N -0.223 120.456 120.570 0.182 0.000 2.377 213 I HA 0.336 4.509 4.170 0.005 0.000 0.293 213 I C 0.709 176.897 176.117 0.118 0.000 0.987 213 I CA -0.877 60.518 61.300 0.159 0.000 1.185 213 I CB 1.776 39.899 38.000 0.205 0.000 1.341 213 I HN 0.061 nan 8.210 nan 0.000 0.455 214 K N 6.394 126.848 120.400 0.090 0.000 2.310 214 K HA 0.264 4.587 4.320 0.005 0.000 0.290 214 K C -1.042 175.594 176.600 0.061 0.000 1.077 214 K CA -0.571 55.756 56.287 0.066 0.000 0.922 214 K CB 0.591 33.121 32.500 0.049 0.000 1.057 214 K HN 0.384 nan 8.250 nan 0.000 0.479 215 L N 5.747 127.006 121.223 0.061 0.000 2.292 215 L HA 0.286 4.630 4.340 0.005 0.000 0.284 215 L C -1.189 175.694 176.870 0.021 0.000 1.065 215 L CA -0.303 54.565 54.840 0.048 0.000 0.806 215 L CB 1.594 43.694 42.059 0.069 0.000 1.175 215 L HN 0.330 nan 8.230 nan 0.000 0.431 216 V N 5.959 125.871 119.914 -0.003 0.000 2.378 216 V HA 0.529 4.652 4.120 0.005 0.000 0.288 216 V C 0.001 176.076 176.094 -0.032 0.000 1.016 216 V CA -0.709 61.583 62.300 -0.013 0.000 0.840 216 V CB 1.342 33.155 31.823 -0.017 0.000 0.994 216 V HN 0.646 nan 8.190 nan 0.000 0.431 217 R N 2.644 123.132 120.500 -0.021 0.000 2.255 217 R HA 0.548 4.892 4.340 0.005 0.000 0.326 217 R C 0.360 176.648 176.300 -0.020 0.000 0.986 217 R CA -0.364 55.720 56.100 -0.027 0.000 0.847 217 R CB 1.718 32.013 30.300 -0.009 0.000 1.111 217 R HN 0.877 nan 8.270 nan 0.000 0.452 218 T N 0.856 115.392 114.554 -0.030 0.000 2.918 218 T HA 0.490 4.843 4.350 0.005 0.000 0.283 218 T C -2.253 172.441 174.700 -0.009 0.000 1.001 218 T CA -2.013 60.073 62.100 -0.023 0.000 1.041 218 T CB 1.600 70.448 68.868 -0.034 0.000 1.028 218 T HN 0.194 nan 8.240 nan 0.000 0.511 219 P HA 0.473 nan 4.420 nan 0.000 0.277 219 P C -0.541 176.756 177.300 -0.005 0.000 1.271 219 P CA -0.807 62.292 63.100 -0.001 0.000 0.795 219 P CB 0.509 32.202 31.700 -0.011 0.000 1.101 220 L N -0.095 121.125 121.223 -0.005 0.000 2.347 220 L HA 0.515 4.858 4.340 0.005 0.000 0.268 220 L C 0.781 177.601 176.870 -0.082 0.000 1.019 220 L CA -0.822 54.006 54.840 -0.020 0.000 0.806 220 L CB 0.664 42.738 42.059 0.026 0.000 1.339 220 L HN 0.425 nan 8.230 nan 0.000 0.463 221 D N -0.367 119.967 120.400 -0.110 0.000 2.541 221 D HA 0.333 4.976 4.640 0.005 0.000 0.276 221 D C 0.786 176.920 176.300 -0.276 0.000 1.190 221 D CA -0.085 53.827 54.000 -0.148 0.000 1.095 221 D CB 0.404 41.146 40.800 -0.096 0.000 1.173 221 D HN 0.468 nan 8.370 nan 0.000 0.604 222 A N -0.867 121.812 122.820 -0.235 0.000 2.014 222 A HA -0.071 4.252 4.320 0.005 0.000 0.218 222 A C 1.202 178.581 177.584 -0.340 0.000 1.163 222 A CA 1.291 53.149 52.037 -0.299 0.000 0.652 222 A CB -0.601 18.298 19.000 -0.169 0.000 0.808 222 A HN 0.507 nan 8.150 nan 0.000 0.449 223 D N -2.217 118.067 120.400 -0.194 0.000 2.328 223 D HA 0.151 4.795 4.640 0.005 0.000 0.221 223 D C -0.439 175.898 176.300 0.062 0.000 1.072 223 D CA 0.099 54.069 54.000 -0.050 0.000 0.850 223 D CB -0.256 40.535 40.800 -0.015 0.000 0.922 223 D HN 0.492 nan 8.370 nan 0.000 0.516 224 Y N -0.389 119.859 120.300 -0.087 0.000 4.668 224 Y HA -0.327 4.226 4.550 0.006 0.000 0.234 224 Y C 0.693 176.586 175.900 -0.011 0.000 1.056 224 Y CA 0.376 58.425 58.100 -0.086 0.000 2.025 224 Y CB -1.984 36.337 38.460 -0.232 0.000 1.613 224 Y HN 0.049 nan 8.280 nan 0.000 0.653 225 R N 0.647 121.187 120.500 0.066 0.000 2.546 225 R HA 0.738 5.081 4.340 0.005 0.000 0.266 225 R C 0.679 176.993 176.300 0.024 0.000 1.086 225 R CA -0.150 55.979 56.100 0.047 0.000 1.160 225 R CB 0.602 30.913 30.300 0.019 0.000 1.138 225 R HN 0.197 nan 8.270 nan 0.000 0.567 226 A N 0.925 123.757 122.820 0.019 0.000 2.483 226 A HA -0.033 4.290 4.320 0.005 0.000 0.238 226 A C -0.042 177.535 177.584 -0.013 0.000 1.070 226 A CA -0.044 51.995 52.037 0.004 0.000 0.770 226 A CB 0.129 19.126 19.000 -0.006 0.000 1.008 226 A HN 0.683 nan 8.150 nan 0.000 0.497 227 D N 2.551 122.939 120.400 -0.019 0.000 2.441 227 D HA 0.268 4.911 4.640 0.005 0.000 0.221 227 D C 1.142 177.428 176.300 -0.025 0.000 1.156 227 D CA -0.227 53.758 54.000 -0.025 0.000 0.896 227 D CB 0.869 41.652 40.800 -0.029 0.000 1.028 227 D HN 0.188 nan 8.370 nan 0.000 0.509 228 V N 3.692 123.593 119.914 -0.022 0.000 2.594 228 V HA -0.226 3.897 4.120 0.005 0.000 0.253 228 V C 2.473 178.555 176.094 -0.020 0.000 1.069 228 V CA 1.805 64.093 62.300 -0.021 0.000 1.082 228 V CB -0.760 31.055 31.823 -0.014 0.000 0.680 228 V HN 0.577 nan 8.190 nan 0.000 0.469 229 A N 0.621 123.431 122.820 -0.017 0.000 1.855 229 A HA -0.009 4.315 4.320 0.005 0.000 0.215 229 A C 2.445 180.018 177.584 -0.018 0.000 1.191 229 A CA 1.839 53.868 52.037 -0.013 0.000 0.613 229 A CB -0.923 18.069 19.000 -0.012 0.000 0.829 229 A HN 0.592 nan 8.150 nan 0.000 0.442 230 A N -0.762 122.045 122.820 -0.022 0.000 2.076 230 A HA -0.103 4.221 4.320 0.005 0.000 0.220 230 A C 2.193 179.757 177.584 -0.034 0.000 1.160 230 A CA 1.746 53.768 52.037 -0.024 0.000 0.653 230 A CB -0.580 18.406 19.000 -0.024 0.000 0.801 230 A HN 0.572 nan 8.150 nan 0.000 0.455 231 M N -1.632 117.944 119.600 -0.041 0.000 2.123 231 M HA -0.090 4.394 4.480 0.005 0.000 0.263 231 M C 2.408 178.662 176.300 -0.077 0.000 1.069 231 M CA 1.682 56.945 55.300 -0.061 0.000 1.133 231 M CB -0.310 32.251 32.600 -0.065 0.000 1.356 231 M HN 0.473 nan 8.290 nan 0.000 0.415 232 R N 0.591 121.055 120.500 -0.060 0.000 2.091 232 R HA -0.175 4.168 4.340 0.005 0.000 0.238 232 R C 2.008 178.284 176.300 -0.041 0.000 1.136 232 R CA 1.484 57.550 56.100 -0.057 0.000 0.959 232 R CB -0.106 30.199 30.300 0.008 0.000 0.856 232 R HN 0.279 nan 8.270 nan 0.000 0.437 233 E N -0.022 120.164 120.200 -0.024 0.000 2.118 233 E HA -0.175 4.178 4.350 0.005 0.000 0.195 233 E C 1.570 178.157 176.600 -0.022 0.000 0.992 233 E CA 1.502 57.894 56.400 -0.014 0.000 0.804 233 E CB -0.084 29.609 29.700 -0.012 0.000 0.741 233 E HN 0.480 nan 8.360 nan 0.000 0.458 234 A N 0.428 123.225 122.820 -0.038 0.000 2.218 234 A HA 0.112 4.435 4.320 0.005 0.000 0.209 234 A C 1.226 178.780 177.584 -0.050 0.000 1.168 234 A CA -0.223 51.792 52.037 -0.037 0.000 0.804 234 A CB -0.051 18.926 19.000 -0.038 0.000 0.834 234 A HN 0.070 nan 8.150 nan 0.000 0.482 235 I N 1.891 122.412 120.570 -0.082 0.000 2.618 235 I HA 0.120 4.293 4.170 0.005 0.000 0.284 235 I C 1.066 177.155 176.117 -0.046 0.000 1.146 235 I CA 0.233 61.466 61.300 -0.112 0.000 1.425 235 I CB 1.011 38.844 38.000 -0.278 0.000 1.383 235 I HN 0.372 nan 8.210 nan 0.000 0.562 236 T N 3.313 117.853 114.554 -0.024 0.000 2.807 236 T HA 0.470 4.823 4.350 0.005 0.000 0.277 236 T C -2.193 172.521 174.700 0.024 0.000 1.006 236 T CA -1.669 60.436 62.100 0.008 0.000 1.006 236 T CB 1.760 70.632 68.868 0.006 0.000 1.274 236 T HN 0.249 nan 8.240 nan 0.000 0.569 237 P HA 0.173 nan 4.420 nan 0.000 0.233 237 P C 0.824 178.134 177.300 0.016 0.000 1.167 237 P CA 0.421 63.539 63.100 0.030 0.000 0.770 237 P CB 0.018 31.731 31.700 0.021 0.000 0.837 238 N N -1.662 117.045 118.700 0.013 0.000 2.353 238 N HA 0.013 4.756 4.740 0.005 0.000 0.185 238 N C 0.201 175.722 175.510 0.018 0.000 1.098 238 N CA 0.517 53.574 53.050 0.012 0.000 0.872 238 N CB -0.476 38.019 38.487 0.014 0.000 0.970 238 N HN 0.032 nan 8.380 nan 0.000 0.467 239 T N 0.689 115.251 114.554 0.013 0.000 2.817 239 T HA 0.086 4.439 4.350 0.005 0.000 0.295 239 T C 1.595 176.314 174.700 0.031 0.000 0.958 239 T CA 0.030 62.135 62.100 0.008 0.000 1.157 239 T CB 1.043 69.893 68.868 -0.030 0.000 0.898 239 T HN 0.067 nan 8.240 nan 0.000 0.536 240 V N 3.015 122.960 119.914 0.052 0.000 3.661 240 V HA 0.614 4.737 4.120 0.005 0.000 0.271 240 V C 0.349 176.471 176.094 0.046 0.000 1.315 240 V CA 0.054 62.424 62.300 0.117 0.000 1.072 240 V CB 0.258 32.184 31.823 0.172 0.000 0.830 240 V HN 0.551 nan 8.190 nan 0.000 0.443 241 V N 0.345 120.226 119.914 -0.054 0.000 3.108 241 V HA 0.662 4.786 4.120 0.005 0.000 0.287 241 V C -1.406 174.605 176.094 -0.139 0.000 1.436 241 V CA 0.065 62.238 62.300 -0.212 0.000 1.001 241 V CB 2.171 33.779 31.823 -0.358 0.000 1.141 241 V HN 0.911 nan 8.190 nan 0.000 0.443 242 V N 2.879 122.700 119.914 -0.156 0.000 2.914 242 V HA 1.109 5.232 4.120 0.005 0.000 0.314 242 V C -0.260 175.775 176.094 -0.097 0.000 1.084 242 V CA 0.012 62.237 62.300 -0.124 0.000 0.963 242 V CB 1.648 33.402 31.823 -0.115 0.000 1.025 242 V HN 2.224 nan 8.190 nan 0.000 0.432 243 A N 1.759 124.508 122.820 -0.118 0.000 2.498 243 A HA 1.048 5.371 4.320 0.005 0.000 0.298 243 A C -0.101 177.440 177.584 -0.072 0.000 1.075 243 A CA -0.282 51.719 52.037 -0.060 0.000 0.714 243 A CB 1.823 20.757 19.000 -0.111 0.000 1.299 243 A HN 2.167 nan 8.150 nan 0.000 0.407 244 G N -0.010 108.786 108.800 -0.008 0.000 2.638 244 G HA2 0.564 4.527 3.960 0.005 0.000 0.302 244 G HA3 0.564 4.527 3.960 0.005 0.000 0.302 244 G C -0.827 174.099 174.900 0.044 0.000 1.365 244 G CA -0.330 44.768 45.100 -0.004 0.000 0.987 244 G HN 0.841 nan 8.290 nan 0.000 0.495 245 S N -0.290 115.442 115.700 0.054 0.000 2.489 245 S HA 0.698 5.171 4.470 0.005 0.000 0.291 245 S C 0.192 174.811 174.600 0.031 0.000 1.151 245 S CA -0.273 57.976 58.200 0.082 0.000 1.082 245 S CB 1.809 65.076 63.200 0.112 0.000 1.019 245 S HN 1.408 nan 8.310 nan 0.000 0.492 246 A N 3.880 126.710 122.820 0.018 0.000 3.266 246 A HA 0.621 4.944 4.320 0.005 0.000 0.310 246 A C -3.019 174.528 177.584 -0.062 0.000 1.066 246 A CA -1.313 50.694 52.037 -0.051 0.000 0.839 246 A CB 0.310 19.276 19.000 -0.057 0.000 1.192 246 A HN 0.509 nan 8.150 nan 0.000 0.496 247 P HA 0.516 nan 4.420 nan 0.000 0.285 247 P C 0.591 177.876 177.300 -0.025 0.000 1.285 247 P CA -0.242 62.799 63.100 -0.098 0.000 0.854 247 P CB 0.999 32.525 31.700 -0.289 0.000 1.180 248 G N -0.692 108.104 108.800 -0.007 0.000 2.544 248 G HA2 0.002 3.966 3.960 0.005 0.000 0.242 248 G HA3 0.002 3.966 3.960 0.005 0.000 0.242 248 G C 0.201 175.129 174.900 0.047 0.000 1.247 248 G CA -0.162 44.977 45.100 0.065 0.000 0.840 248 G HN 0.556 nan 8.290 nan 0.000 0.578 249 Y N 2.517 122.840 120.300 0.039 0.000 2.200 249 Y HA -0.014 4.540 4.550 0.005 0.000 0.290 249 Y C -0.024 175.876 175.900 -0.001 0.000 1.137 249 Y CA 1.545 59.682 58.100 0.060 0.000 1.163 249 Y CB -0.580 38.022 38.460 0.236 0.000 0.988 249 Y HN 0.434 nan 8.280 nan 0.000 0.518 250 P HA -0.149 nan 4.420 nan 0.000 0.214 250 P C 0.485 177.493 177.300 -0.486 0.000 1.163 250 P CA 2.538 65.400 63.100 -0.396 0.000 0.883 250 P CB -0.074 31.200 31.700 -0.710 0.000 0.788 251 H N -4.097 114.877 119.070 -0.159 0.000 2.986 251 H HA 0.416 4.975 4.556 0.006 0.000 0.267 251 H C 1.188 176.329 175.328 -0.311 0.000 1.072 251 H CA 0.295 56.196 56.048 -0.245 0.000 1.202 251 H CB 0.303 29.921 29.762 -0.240 0.000 1.535 251 H HN 0.100 nan 8.280 nan 0.000 0.522 252 G N 1.561 110.192 108.800 -0.282 0.000 2.148 252 G HA2 -0.306 3.658 3.960 0.005 0.000 0.254 252 G HA3 -0.306 3.658 3.960 0.005 0.000 0.254 252 G C 0.368 175.072 174.900 -0.327 0.000 0.981 252 G CA 0.407 45.238 45.100 -0.449 0.000 0.670 252 G HN 0.493 nan 8.290 nan 0.000 0.528 253 V N -1.737 118.087 119.914 -0.150 0.000 2.617 253 V HA 0.845 4.968 4.120 0.005 0.000 0.298 253 V C 0.569 176.627 176.094 -0.061 0.000 1.048 253 V CA -0.981 61.272 62.300 -0.079 0.000 0.964 253 V CB 2.114 33.942 31.823 0.008 0.000 1.004 253 V HN 0.628 nan 8.190 nan 0.000 0.466 254 V N 4.169 124.054 119.914 -0.048 0.000 2.348 254 V HA 0.325 4.448 4.120 0.005 0.000 0.270 254 V C 0.142 176.233 176.094 -0.004 0.000 1.037 254 V CA -0.485 61.794 62.300 -0.035 0.000 0.872 254 V CB 0.309 32.105 31.823 -0.046 0.000 1.002 254 V HN 0.971 nan 8.190 nan 0.000 0.464 255 D N 6.611 127.015 120.400 0.006 0.000 2.406 255 D HA 0.096 4.740 4.640 0.005 0.000 0.234 255 D C -2.262 174.043 176.300 0.008 0.000 1.196 255 D CA -1.060 52.946 54.000 0.011 0.000 0.881 255 D CB 0.553 41.359 40.800 0.010 0.000 1.205 255 D HN 0.331 nan 8.370 nan 0.000 0.453 256 P HA 0.081 nan 4.420 nan 0.000 0.249 256 P C 0.861 178.162 177.300 0.001 0.000 1.737 256 P CA -0.163 62.940 63.100 0.004 0.000 1.128 256 P CB 0.017 31.716 31.700 -0.002 0.000 1.942 257 I N 3.331 123.906 120.570 0.009 0.000 2.179 257 I HA -0.127 4.047 4.170 0.005 0.000 0.242 257 I C -0.644 175.465 176.117 -0.014 0.000 1.088 257 I CA 1.424 62.723 61.300 -0.001 0.000 1.357 257 I CB -2.637 35.375 38.000 0.020 0.000 1.051 257 I HN 0.191 nan 8.210 nan 0.000 0.409 258 P HA -0.160 nan 4.420 nan 0.000 0.216 258 P C 1.538 178.831 177.300 -0.010 0.000 1.153 258 P CA 1.520 64.612 63.100 -0.013 0.000 0.858 258 P CB 0.061 31.758 31.700 -0.005 0.000 0.789 259 E N -0.764 119.432 120.200 -0.006 0.000 2.047 259 E HA -0.110 4.243 4.350 0.005 0.000 0.191 259 E C 2.037 178.633 176.600 -0.007 0.000 0.987 259 E CA 0.944 57.342 56.400 -0.004 0.000 0.799 259 E CB -0.941 28.757 29.700 -0.003 0.000 0.752 259 E HN 0.237 nan 8.360 nan 0.000 0.449 260 I N 0.513 121.074 120.570 -0.015 0.000 2.226 260 I HA -0.269 3.904 4.170 0.005 0.000 0.245 260 I C 2.332 178.434 176.117 -0.025 0.000 1.100 260 I CA 1.019 62.304 61.300 -0.025 0.000 1.374 260 I CB -0.457 37.522 38.000 -0.035 0.000 1.057 260 I HN 0.086 nan 8.210 nan 0.000 0.413 261 A N 1.067 123.869 122.820 -0.029 0.000 1.883 261 A HA -0.227 4.097 4.320 0.005 0.000 0.217 261 A C 2.572 180.152 177.584 -0.007 0.000 1.186 261 A CA 2.193 54.211 52.037 -0.031 0.000 0.624 261 A CB -0.905 18.067 19.000 -0.046 0.000 0.822 261 A HN 0.451 nan 8.150 nan 0.000 0.444 262 A N -0.462 122.359 122.820 0.001 0.000 1.877 262 A HA -0.074 4.249 4.320 0.005 0.000 0.216 262 A C 2.199 179.808 177.584 0.042 0.000 1.186 262 A CA 1.464 53.511 52.037 0.017 0.000 0.620 262 A CB -0.697 18.311 19.000 0.012 0.000 0.822 262 A HN 0.569 nan 8.150 nan 0.000 0.443 263 L N -0.837 120.411 121.223 0.042 0.000 2.081 263 L HA -0.253 4.090 4.340 0.005 0.000 0.212 263 L C 2.764 179.706 176.870 0.121 0.000 1.080 263 L CA 1.629 56.518 54.840 0.082 0.000 0.754 263 L CB -0.421 41.651 42.059 0.023 0.000 0.893 263 L HN 0.465 nan 8.230 nan 0.000 0.433 264 A N -0.458 122.392 122.820 0.051 0.000 1.854 264 A HA -0.083 4.240 4.320 0.005 0.000 0.214 264 A C 2.452 180.092 177.584 0.092 0.000 1.192 264 A CA 1.347 53.410 52.037 0.044 0.000 0.611 264 A CB -0.850 18.141 19.000 -0.014 0.000 0.832 264 A HN 0.504 nan 8.150 nan 0.000 0.442 265 A N -0.265 122.594 122.820 0.066 0.000 1.986 265 A HA -0.241 4.082 4.320 0.005 0.000 0.220 265 A C 1.967 179.597 177.584 0.077 0.000 1.171 265 A CA 2.020 54.096 52.037 0.067 0.000 0.640 265 A CB -0.605 18.421 19.000 0.043 0.000 0.811 265 A HN 0.703 nan 8.150 nan 0.000 0.451 266 E N -0.860 119.395 120.200 0.090 0.000 2.038 266 E HA -0.255 4.098 4.350 0.005 0.000 0.195 266 E C 1.297 177.888 176.600 -0.015 0.000 1.000 266 E CA 1.601 58.023 56.400 0.037 0.000 0.803 266 E CB -0.162 29.570 29.700 0.052 0.000 0.750 266 E HN 0.807 nan 8.360 nan 0.000 0.448 267 H N -1.404 117.680 119.070 0.023 0.000 2.533 267 H HA 0.259 4.819 4.556 0.005 0.000 0.271 267 H C 0.787 176.146 175.328 0.052 0.000 1.000 267 H CA 0.623 56.689 56.048 0.029 0.000 1.149 267 H CB 0.649 30.424 29.762 0.021 0.000 1.375 267 H HN 0.381 nan 8.280 nan 0.000 0.582 268 G N 1.087 109.984 108.800 0.160 0.000 2.249 268 G HA2 -0.292 3.671 3.960 0.005 0.000 0.273 268 G HA3 -0.292 3.671 3.960 0.005 0.000 0.273 268 G C 0.375 175.425 174.900 0.250 0.000 1.036 268 G CA 0.826 46.028 45.100 0.170 0.000 0.824 268 G HN 0.601 nan 8.290 nan 0.000 0.504 269 I N -3.147 117.549 120.570 0.209 0.000 3.436 269 I HA 0.947 5.120 4.170 0.005 0.000 0.296 269 I C 0.872 177.024 176.117 0.057 0.000 1.143 269 I CA -1.136 60.296 61.300 0.221 0.000 1.009 269 I CB 1.301 39.375 38.000 0.124 0.000 1.301 269 I HN 0.145 nan 8.210 nan 0.000 0.503 270 G N -0.092 108.637 108.800 -0.119 0.000 2.448 270 G HA2 0.460 4.424 3.960 0.005 0.000 0.285 270 G HA3 0.460 4.424 3.960 0.005 0.000 0.285 270 G C -1.093 173.619 174.900 -0.315 0.000 1.176 270 G CA -0.405 44.468 45.100 -0.378 0.000 0.852 270 G HN 0.854 nan 8.290 nan 0.000 0.530 271 C N 1.933 121.115 119.300 -0.196 0.000 2.381 271 C HA 0.687 5.150 4.460 0.005 0.000 0.328 271 C C -0.487 174.486 174.990 -0.028 0.000 1.190 271 C CA -1.025 57.924 59.018 -0.114 0.000 1.369 271 C CB -0.225 27.469 27.740 -0.077 0.000 2.029 271 C HN 0.933 nan 8.230 nan 0.000 0.448 272 H N 3.598 122.634 119.070 -0.057 0.000 2.467 272 H HA 0.672 5.231 4.556 0.005 0.000 0.326 272 H C -0.844 174.504 175.328 0.034 0.000 1.094 272 H CA -0.246 55.834 56.048 0.053 0.000 1.253 272 H CB 1.457 31.348 29.762 0.214 0.000 1.439 272 H HN 0.559 nan 8.280 nan 0.000 0.479 273 V N 5.408 124.951 119.914 -0.617 0.000 2.318 273 V HA 0.041 4.164 4.120 0.005 0.000 0.271 273 V C 0.036 175.888 176.094 -0.404 0.000 1.030 273 V CA -0.769 61.308 62.300 -0.372 0.000 0.844 273 V CB 0.812 32.471 31.823 -0.273 0.000 1.015 273 V HN 0.845 nan 8.190 nan 0.000 0.460 274 D N 5.012 125.402 120.400 -0.017 0.000 2.489 274 D HA 0.221 4.864 4.640 0.005 0.000 0.237 274 D C 0.864 177.209 176.300 0.075 0.000 1.212 274 D CA 0.053 54.140 54.000 0.145 0.000 1.058 274 D CB 0.744 41.755 40.800 0.352 0.000 1.098 274 D HN 0.628 nan 8.370 nan 0.000 0.509 275 A N 2.629 125.465 122.820 0.027 0.000 2.640 275 A HA 0.125 4.448 4.320 0.005 0.000 0.282 275 A C 2.054 179.694 177.584 0.094 0.000 1.357 275 A CA -0.461 51.610 52.037 0.056 0.000 0.946 275 A CB -0.629 18.419 19.000 0.079 0.000 1.065 275 A HN 0.677 nan 8.150 nan 0.000 0.541 276 C N -1.536 117.818 119.300 0.090 0.000 2.411 276 C HA -0.108 4.355 4.460 0.005 0.000 0.279 276 C C 2.341 177.422 174.990 0.151 0.000 1.288 276 C CA 1.155 60.223 59.018 0.084 0.000 1.764 276 C CB -0.974 26.775 27.740 0.015 0.000 1.974 276 C HN 0.676 nan 8.230 nan 0.000 0.498 277 L N 0.522 121.867 121.223 0.204 0.000 2.202 277 L HA 0.228 4.571 4.340 0.005 0.000 0.205 277 L C 2.413 179.548 176.870 0.441 0.000 1.083 277 L CA 2.099 57.157 54.840 0.364 0.000 0.790 277 L CB -1.063 41.197 42.059 0.335 0.000 0.942 277 L HN 0.314 nan 8.230 nan 0.000 0.452 278 G N -2.010 106.951 108.800 0.269 0.000 2.796 278 G HA2 0.038 4.001 3.960 0.005 0.000 0.210 278 G HA3 0.038 4.001 3.960 0.005 0.000 0.210 278 G C 1.514 176.389 174.900 -0.041 0.000 1.146 278 G CA 0.425 45.617 45.100 0.153 0.000 0.779 278 G HN 0.470 nan 8.290 nan 0.000 0.535 279 G N 1.016 109.859 108.800 0.071 0.000 2.556 279 G HA2 -0.258 3.705 3.960 0.005 0.000 0.220 279 G HA3 -0.258 3.705 3.960 0.005 0.000 0.220 279 G C 1.167 175.970 174.900 -0.162 0.000 1.156 279 G CA 0.616 45.732 45.100 0.027 0.000 0.766 279 G HN 0.407 nan 8.290 nan 0.000 0.583 280 F N -0.339 119.565 119.950 -0.078 0.000 2.639 280 F HA 0.428 4.959 4.527 0.006 0.000 0.300 280 F C 1.601 177.391 175.800 -0.016 0.000 1.109 280 F CA -0.433 57.526 58.000 -0.068 0.000 1.335 280 F CB 0.678 39.632 39.000 -0.078 0.000 1.014 280 F HN 0.017 nan 8.300 nan 0.000 0.537 281 I N -1.631 118.859 120.570 -0.133 0.000 3.873 281 I HA -0.000 4.173 4.170 0.005 0.000 0.284 281 I C 1.841 177.706 176.117 -0.420 0.000 1.186 281 I CA 0.425 61.483 61.300 -0.403 0.000 1.362 281 I CB -0.479 36.803 38.000 -1.198 0.000 1.432 281 I HN 0.001 nan 8.210 nan 0.000 0.454 282 L N 2.063 123.008 121.223 -0.465 0.000 2.046 282 L HA -0.065 4.279 4.340 0.005 0.000 0.208 282 L C -0.529 176.181 176.870 -0.266 0.000 1.077 282 L CA 2.441 56.996 54.840 -0.474 0.000 0.747 282 L CB -2.135 39.296 42.059 -1.047 0.000 0.896 282 L HN 0.099 nan 8.230 nan 0.000 0.432 283 P HA -0.161 nan 4.420 nan 0.000 0.220 283 P C 1.100 178.100 177.300 -0.500 0.000 1.148 283 P CA 1.467 64.292 63.100 -0.460 0.000 0.803 283 P CB -0.147 30.986 31.700 -0.945 0.000 0.782 284 W N -0.552 120.716 121.300 -0.053 0.000 2.640 284 W HA 0.252 4.915 4.660 0.005 0.000 0.268 284 W C 2.418 178.922 176.519 -0.024 0.000 1.263 284 W CA 0.280 57.608 57.345 -0.028 0.000 1.344 284 W CB -0.950 28.500 29.460 -0.017 0.000 1.093 284 W HN -0.163 nan 8.180 nan 0.000 0.603 285 A N 0.632 123.489 122.820 0.062 0.000 1.969 285 A HA -0.202 4.121 4.320 0.005 0.000 0.218 285 A C 1.829 179.510 177.584 0.161 0.000 1.169 285 A CA 1.783 53.827 52.037 0.011 0.000 0.635 285 A CB -0.657 18.204 19.000 -0.231 0.000 0.810 285 A HN 0.388 nan 8.150 nan 0.000 0.445 286 E N -0.252 120.002 120.200 0.089 0.000 2.072 286 E HA -0.147 4.206 4.350 0.005 0.000 0.191 286 E C 2.126 178.793 176.600 0.112 0.000 0.985 286 E CA 0.912 57.372 56.400 0.101 0.000 0.801 286 E CB -0.043 29.693 29.700 0.059 0.000 0.750 286 E HN 0.576 nan 8.360 nan 0.000 0.452 287 R N -0.210 120.364 120.500 0.125 0.000 2.236 287 R HA 0.056 4.399 4.340 0.005 0.000 0.208 287 R C 1.875 178.264 176.300 0.148 0.000 1.036 287 R CA 0.318 56.499 56.100 0.135 0.000 1.001 287 R CB 0.099 30.508 30.300 0.182 0.000 0.896 287 R HN 0.237 nan 8.270 nan 0.000 0.464 288 L N -0.052 121.290 121.223 0.199 0.000 2.591 288 L HA 0.171 4.514 4.340 0.005 0.000 0.228 288 L C 0.700 177.645 176.870 0.125 0.000 1.133 288 L CA 0.172 55.135 54.840 0.205 0.000 0.880 288 L CB 0.267 42.524 42.059 0.330 0.000 1.033 288 L HN 0.380 nan 8.230 nan 0.000 0.450 289 G N -0.760 108.102 108.800 0.104 0.000 2.212 289 G HA2 -0.303 3.660 3.960 0.005 0.000 0.255 289 G HA3 -0.303 3.660 3.960 0.005 0.000 0.255 289 G C -0.276 174.575 174.900 -0.082 0.000 1.062 289 G CA -0.369 44.730 45.100 -0.001 0.000 0.815 289 G HN 0.225 nan 8.290 nan 0.000 0.497 290 Y N -0.618 119.694 120.300 0.021 0.000 2.519 290 Y HA 0.550 5.103 4.550 0.006 0.000 0.324 290 Y C -1.687 174.223 175.900 0.017 0.000 1.214 290 Y CA -2.253 55.858 58.100 0.018 0.000 1.260 290 Y CB 1.303 39.774 38.460 0.018 0.000 1.311 290 Y HN 0.022 nan 8.280 nan 0.000 0.505 291 P HA 0.123 nan 4.420 nan 0.000 0.244 291 P C -1.302 176.059 177.300 0.102 0.000 1.769 291 P CA 0.034 63.200 63.100 0.110 0.000 1.102 291 P CB -0.228 31.525 31.700 0.088 0.000 1.937 292 V N 1.405 121.377 119.914 0.097 0.000 2.409 292 V HA 0.625 4.748 4.120 0.005 0.000 0.290 292 V C -2.760 173.390 176.094 0.094 0.000 1.017 292 V CA -2.715 59.632 62.300 0.079 0.000 0.841 292 V CB 1.677 33.531 31.823 0.052 0.000 1.003 292 V HN 0.059 nan 8.190 nan 0.000 0.426 293 P HA 0.353 nan 4.420 nan 0.000 0.271 293 P C -2.788 174.588 177.300 0.127 0.000 1.244 293 P CA -1.137 62.010 63.100 0.078 0.000 0.793 293 P CB -0.380 31.354 31.700 0.057 0.000 0.984 294 P HA 0.043 nan 4.420 nan 0.000 0.267 294 P C -0.281 177.024 177.300 0.008 0.000 1.209 294 P CA 0.340 63.428 63.100 -0.019 0.000 0.763 294 P CB -0.190 31.462 31.700 -0.079 0.000 0.816 295 F N 0.786 120.670 119.950 -0.111 0.000 2.728 295 F HA 0.269 4.799 4.527 0.005 0.000 0.314 295 F C 0.400 176.084 175.800 -0.194 0.000 1.094 295 F CA -0.420 57.502 58.000 -0.129 0.000 1.217 295 F CB -0.175 38.758 39.000 -0.113 0.000 1.056 295 F HN 0.114 nan 8.300 nan 0.000 0.577 296 D N 0.195 120.102 120.400 -0.821 0.000 2.540 296 D HA 0.180 4.823 4.640 0.005 0.000 0.229 296 D C 0.622 176.596 176.300 -0.544 0.000 1.258 296 D CA -0.237 53.304 54.000 -0.764 0.000 1.158 296 D CB -0.590 39.649 40.800 -0.935 0.000 1.178 296 D HN -0.049 nan 8.370 nan 0.000 0.541 297 F N -0.374 119.392 119.950 -0.307 0.000 2.789 297 F HA 0.336 4.866 4.527 0.005 0.000 0.300 297 F C 2.301 178.000 175.800 -0.168 0.000 1.132 297 F CA -0.105 57.779 58.000 -0.194 0.000 1.404 297 F CB -0.094 38.809 39.000 -0.162 0.000 1.114 297 F HN -0.037 nan 8.300 nan 0.000 0.584 298 R N 0.171 120.629 120.500 -0.071 0.000 2.091 298 R HA -0.094 4.250 4.340 0.005 0.000 0.238 298 R C 0.504 176.774 176.300 -0.049 0.000 1.136 298 R CA 0.764 56.821 56.100 -0.072 0.000 0.959 298 R CB -0.532 29.692 30.300 -0.127 0.000 0.856 298 R HN 0.184 nan 8.270 nan 0.000 0.437 299 L N 1.703 122.878 121.223 -0.080 0.000 2.453 299 L HA -0.013 4.331 4.340 0.005 0.000 0.272 299 L C 1.633 178.491 176.870 -0.021 0.000 1.182 299 L CA -0.015 54.792 54.840 -0.056 0.000 0.858 299 L CB 0.777 42.787 42.059 -0.081 0.000 1.120 299 L HN 0.282 nan 8.230 nan 0.000 0.474 300 E N 1.740 121.939 120.200 -0.002 0.000 2.230 300 E HA -0.066 4.287 4.350 0.005 0.000 0.192 300 E C 1.777 178.392 176.600 0.025 0.000 0.987 300 E CA 0.792 57.206 56.400 0.023 0.000 0.841 300 E CB -0.013 29.699 29.700 0.019 0.000 0.783 300 E HN 0.809 nan 8.360 nan 0.000 0.481 301 G N 1.275 110.077 108.800 0.004 0.000 2.443 301 G HA2 -0.100 3.863 3.960 0.005 0.000 0.219 301 G HA3 -0.100 3.863 3.960 0.005 0.000 0.219 301 G C 0.668 175.561 174.900 -0.011 0.000 1.131 301 G CA 0.332 45.435 45.100 0.004 0.000 0.775 301 G HN 0.162 nan 8.290 nan 0.000 0.547 302 V N 2.331 122.218 119.914 -0.046 0.000 2.425 302 V HA 0.127 4.250 4.120 0.005 0.000 0.276 302 V C 1.624 177.706 176.094 -0.021 0.000 1.017 302 V CA 1.037 63.268 62.300 -0.116 0.000 1.062 302 V CB 0.605 32.252 31.823 -0.293 0.000 0.997 302 V HN 0.454 nan 8.190 nan 0.000 0.476 303 T N 0.360 114.939 114.554 0.042 0.000 3.037 303 T HA 0.144 4.497 4.350 0.005 0.000 0.252 303 T C 0.670 175.549 174.700 0.299 0.000 1.073 303 T CA 0.478 62.695 62.100 0.194 0.000 1.091 303 T CB 0.235 69.212 68.868 0.182 0.000 0.935 303 T HN 0.746 nan 8.240 nan 0.000 0.488 304 S N -0.118 115.669 115.700 0.145 0.000 2.550 304 S HA 0.724 5.198 4.470 0.005 0.000 0.270 304 S C -1.539 172.896 174.600 -0.276 0.000 1.145 304 S CA -0.775 57.463 58.200 0.062 0.000 0.852 304 S CB 2.255 65.528 63.200 0.122 0.000 1.119 304 S HN 0.176 nan 8.310 nan 0.000 0.465 305 V N 1.843 121.592 119.914 -0.275 0.000 2.888 305 V HA 0.809 4.932 4.120 0.005 0.000 0.309 305 V C -0.449 175.558 176.094 -0.145 0.000 1.114 305 V CA -0.564 61.490 62.300 -0.409 0.000 0.940 305 V CB 2.168 33.734 31.823 -0.428 0.000 1.021 305 V HN 1.221 nan 8.190 nan 0.000 0.426 306 S N 2.137 117.772 115.700 -0.109 0.000 2.482 306 S HA 0.964 5.438 4.470 0.005 0.000 0.303 306 S C -0.500 174.124 174.600 0.040 0.000 1.091 306 S CA -0.331 57.895 58.200 0.045 0.000 1.057 306 S CB 2.054 65.346 63.200 0.154 0.000 1.031 306 S HN 1.641 nan 8.310 nan 0.000 0.485 307 A N 1.778 124.640 122.820 0.069 0.000 2.486 307 A HA 0.688 5.011 4.320 0.005 0.000 0.300 307 A C -1.650 176.009 177.584 0.125 0.000 1.048 307 A CA -0.842 51.279 52.037 0.140 0.000 0.696 307 A CB 1.244 20.364 19.000 0.200 0.000 1.278 307 A HN 0.726 nan 8.150 nan 0.000 0.405 308 D N 2.269 122.722 120.400 0.090 0.000 2.396 308 D HA 0.337 4.981 4.640 0.005 0.000 0.225 308 D C 1.503 177.672 176.300 -0.220 0.000 1.121 308 D CA 0.494 54.435 54.000 -0.099 0.000 0.853 308 D CB 1.421 42.172 40.800 -0.082 0.000 1.043 308 D HN 0.609 nan 8.370 nan 0.000 0.500 309 T N -1.055 113.334 114.554 -0.274 0.000 3.035 309 T HA -0.171 4.183 4.350 0.005 0.000 0.268 309 T C 1.358 175.890 174.700 -0.281 0.000 1.109 309 T CA 0.928 62.758 62.100 -0.451 0.000 1.119 309 T CB -0.400 68.355 68.868 -0.188 0.000 0.900 309 T HN 0.653 nan 8.240 nan 0.000 0.503 310 H N -0.886 118.022 119.070 -0.271 0.000 2.553 310 H HA 0.690 5.249 4.556 0.005 0.000 0.265 310 H C 1.725 176.827 175.328 -0.377 0.000 0.964 310 H CA -0.151 55.763 56.048 -0.223 0.000 1.156 310 H CB 0.090 29.775 29.762 -0.127 0.000 1.411 310 H HN 0.448 nan 8.280 nan 0.000 0.558 311 A N 1.342 124.010 122.820 -0.254 0.000 3.272 311 A HA 0.087 4.411 4.320 0.005 0.000 0.201 311 A C 1.000 177.873 177.584 -1.186 0.000 2.039 311 A CA -0.020 51.354 52.037 -1.106 0.000 0.955 311 A CB -1.025 17.509 19.000 -0.777 0.000 1.292 311 A HN 0.385 nan 8.150 nan 0.000 0.453 312 Y N 0.712 120.588 120.300 -0.707 0.000 2.502 312 Y HA 0.193 4.746 4.550 0.006 0.000 0.295 312 Y C 2.177 177.469 175.900 -1.013 0.000 1.193 312 Y CA 0.258 57.905 58.100 -0.755 0.000 1.295 312 Y CB -0.046 38.257 38.460 -0.261 0.000 1.059 312 Y HN 0.469 nan 8.280 nan 0.000 0.514 313 G N -1.915 106.358 108.800 -0.877 0.000 2.777 313 G HA2 -0.136 3.827 3.960 0.005 0.000 0.211 313 G HA3 -0.136 3.827 3.960 0.005 0.000 0.211 313 G C -0.008 174.753 174.900 -0.232 0.000 1.149 313 G CA 0.119 44.661 45.100 -0.931 0.000 0.785 313 G HN 0.533 nan 8.290 nan 0.000 0.536 314 Y N -1.262 119.050 120.300 0.021 0.000 4.409 314 Y HA -0.233 4.320 4.550 0.005 0.000 0.228 314 Y C 1.742 177.760 175.900 0.197 0.000 1.108 314 Y CA -0.370 57.816 58.100 0.143 0.000 1.955 314 Y CB -1.945 36.614 38.460 0.164 0.000 1.615 314 Y HN 0.339 nan 8.280 nan 0.000 0.665 315 G N -0.169 108.713 108.800 0.137 0.000 2.611 315 G HA2 0.574 4.537 3.960 0.005 0.000 0.273 315 G HA3 0.574 4.537 3.960 0.005 0.000 0.273 315 G C 0.283 175.242 174.900 0.099 0.000 1.305 315 G CA -0.144 45.020 45.100 0.106 0.000 1.010 315 G HN 0.752 nan 8.290 nan 0.000 0.509 316 A N -0.550 122.298 122.820 0.047 0.000 2.279 316 A HA 0.584 4.908 4.320 0.005 0.000 0.303 316 A C 0.497 178.108 177.584 0.046 0.000 1.108 316 A CA -0.621 51.426 52.037 0.016 0.000 0.830 316 A CB 0.596 19.579 19.000 -0.029 0.000 1.106 316 A HN 0.495 nan 8.150 nan 0.000 0.493 317 K N 0.183 120.583 120.400 0.001 0.000 2.448 317 K HA 0.322 4.645 4.320 0.005 0.000 0.278 317 K C 0.800 177.476 176.600 0.127 0.000 1.009 317 K CA 1.244 57.548 56.287 0.027 0.000 0.995 317 K CB 0.437 32.885 32.500 -0.087 0.000 0.917 317 K HN 1.587 nan 8.250 nan 0.000 0.481 318 G N 1.484 110.477 108.800 0.322 0.000 2.145 318 G HA2 -0.184 3.779 3.960 0.005 0.000 0.145 318 G HA3 -0.184 3.779 3.960 0.005 0.000 0.145 318 G C -0.085 174.843 174.900 0.047 0.000 1.017 318 G CA 0.028 45.221 45.100 0.155 0.000 0.682 318 G HN 0.687 nan 8.290 nan 0.000 0.504 319 T N -2.410 112.124 114.554 -0.033 0.000 2.903 319 T HA 0.861 5.215 4.350 0.005 0.000 0.299 319 T C -0.552 173.967 174.700 -0.302 0.000 1.093 319 T CA -0.130 61.903 62.100 -0.111 0.000 1.002 319 T CB 2.574 71.430 68.868 -0.021 0.000 1.127 319 T HN 1.420 nan 8.240 nan 0.000 0.488 320 S N -0.004 115.590 115.700 -0.177 0.000 2.595 320 S HA 0.617 5.090 4.470 0.005 0.000 0.270 320 S C -1.924 172.654 174.600 -0.037 0.000 1.145 320 S CA -0.682 57.415 58.200 -0.171 0.000 0.825 320 S CB 1.403 64.453 63.200 -0.250 0.000 1.107 320 S HN 0.879 nan 8.310 nan 0.000 0.461 321 V N 3.063 122.987 119.914 0.017 0.000 2.540 321 V HA 0.681 4.805 4.120 0.005 0.000 0.302 321 V C -0.611 175.507 176.094 0.040 0.000 1.035 321 V CA -0.685 61.653 62.300 0.063 0.000 0.873 321 V CB 1.497 33.395 31.823 0.126 0.000 0.992 321 V HN 0.772 nan 8.190 nan 0.000 0.428 322 I N 5.586 126.176 120.570 0.033 0.000 2.378 322 I HA 0.596 4.769 4.170 0.005 0.000 0.291 322 I C -0.833 175.267 176.117 -0.028 0.000 0.992 322 I CA -0.254 61.032 61.300 -0.023 0.000 1.154 322 I CB 1.166 39.134 38.000 -0.052 0.000 1.315 322 I HN 0.517 nan 8.210 nan 0.000 0.448 323 L N 7.973 129.150 121.223 -0.077 0.000 2.365 323 L HA 0.511 4.854 4.340 0.005 0.000 0.273 323 L C -1.327 175.504 176.870 -0.065 0.000 1.000 323 L CA -0.741 54.113 54.840 0.023 0.000 0.819 323 L CB 1.639 43.813 42.059 0.192 0.000 1.284 323 L HN 0.489 nan 8.230 nan 0.000 0.418 324 Y N 0.739 121.102 120.300 0.105 0.000 2.509 324 Y HA 0.380 4.933 4.550 0.005 0.000 0.341 324 Y C 0.939 176.821 175.900 -0.029 0.000 1.038 324 Y CA -0.700 57.451 58.100 0.085 0.000 1.089 324 Y CB 1.967 40.392 38.460 -0.058 0.000 1.241 324 Y HN 0.495 nan 8.280 nan 0.000 0.468 325 R N 1.006 121.639 120.500 0.222 0.000 2.073 325 R HA 0.099 4.443 4.340 0.005 0.000 0.229 325 R C -0.325 175.932 176.300 -0.072 0.000 1.120 325 R CA 1.154 57.254 56.100 0.001 0.000 0.967 325 R CB 0.266 30.690 30.300 0.207 0.000 0.862 325 R HN 0.709 nan 8.270 nan 0.000 0.436 326 R N -0.973 119.508 120.500 -0.032 0.000 2.807 326 R HA 0.285 4.628 4.340 0.005 0.000 0.276 326 R C -2.219 173.981 176.300 -0.167 0.000 0.979 326 R CA -2.173 53.874 56.100 -0.090 0.000 0.928 326 R CB 1.570 31.829 30.300 -0.069 0.000 1.191 326 R HN -0.056 nan 8.270 nan 0.000 0.471 327 P HA -0.175 nan 4.420 nan 0.000 0.219 327 P C 0.519 177.366 177.300 -0.755 0.000 1.150 327 P CA 1.142 63.973 63.100 -0.448 0.000 0.814 327 P CB 0.108 31.602 31.700 -0.343 0.000 0.787 328 D N -0.859 119.282 120.400 -0.432 0.000 2.351 328 D HA -0.148 4.496 4.640 0.005 0.000 0.216 328 D C 1.578 177.758 176.300 -0.200 0.000 0.968 328 D CA 0.768 54.594 54.000 -0.290 0.000 0.899 328 D CB -0.351 40.424 40.800 -0.041 0.000 0.907 328 D HN 0.094 nan 8.370 nan 0.000 0.514 329 L N 0.670 121.708 121.223 -0.309 0.000 2.185 329 L HA 0.123 4.467 4.340 0.005 0.000 0.198 329 L C 2.495 178.965 176.870 -0.666 0.000 1.079 329 L CA 0.674 55.294 54.840 -0.367 0.000 0.780 329 L CB -1.155 40.688 42.059 -0.360 0.000 0.955 329 L HN 0.019 nan 8.230 nan 0.000 0.462 330 L N -0.423 120.261 121.223 -0.899 0.000 2.034 330 L HA -0.396 3.948 4.340 0.005 0.000 0.217 330 L C 2.453 178.854 176.870 -0.780 0.000 1.077 330 L CA 2.109 56.352 54.840 -0.995 0.000 0.769 330 L CB -0.497 41.236 42.059 -0.543 0.000 0.890 330 L HN 0.532 nan 8.230 nan 0.000 0.435 331 H N -2.408 116.262 119.070 -0.667 0.000 2.489 331 H HA -0.217 4.342 4.556 0.005 0.000 0.295 331 H C 1.653 176.656 175.328 -0.543 0.000 1.082 331 H CA 1.249 56.894 56.048 -0.673 0.000 1.295 331 H CB -0.050 29.441 29.762 -0.453 0.000 1.380 331 H HN 0.459 nan 8.280 nan 0.000 0.548 332 Y N 0.451 120.621 120.300 -0.217 0.000 2.583 332 Y HA -0.117 4.436 4.550 0.005 0.000 0.293 332 Y C 2.586 178.412 175.900 -0.122 0.000 1.157 332 Y CA 0.502 58.535 58.100 -0.112 0.000 1.315 332 Y CB 0.226 38.649 38.460 -0.061 0.000 1.021 332 Y HN 0.283 nan 8.280 nan 0.000 0.536 333 Q N -0.622 119.101 119.800 -0.129 0.000 2.165 333 Q HA -0.066 4.277 4.340 0.005 0.000 0.197 333 Q C -0.164 175.924 176.000 0.148 0.000 0.952 333 Q CA 0.227 56.016 55.803 -0.024 0.000 0.848 333 Q CB 0.019 28.704 28.738 -0.088 0.000 0.931 333 Q HN 0.247 nan 8.270 nan 0.000 0.470 334 Y N 0.603 120.953 120.300 0.084 0.000 2.811 334 Y HA -0.015 4.538 4.550 0.005 0.000 0.334 334 Y C -0.222 175.769 175.900 0.153 0.000 1.247 334 Y CA -0.323 57.839 58.100 0.104 0.000 1.526 334 Y CB -0.276 38.192 38.460 0.014 0.000 1.284 334 Y HN 0.120 nan 8.280 nan 0.000 0.586 335 F N 4.662 124.749 119.950 0.228 0.000 2.420 335 F HA 0.699 5.229 4.527 0.006 0.000 0.342 335 F C -0.910 174.977 175.800 0.145 0.000 1.113 335 F CA -1.176 56.911 58.000 0.146 0.000 1.059 335 F CB 0.457 39.522 39.000 0.108 0.000 1.128 335 F HN 0.298 nan 8.300 nan 0.000 0.475 336 I N 5.428 125.501 120.570 -0.828 0.000 2.619 336 I HA 0.638 4.811 4.170 0.005 0.000 0.292 336 I C -1.069 174.598 176.117 -0.750 0.000 1.100 336 I CA -1.107 59.829 61.300 -0.607 0.000 1.043 336 I CB 2.068 39.941 38.000 -0.211 0.000 1.239 336 I HN 0.771 nan 8.210 nan 0.000 0.420 337 A N 3.586 126.165 122.820 -0.402 0.000 2.343 337 A HA 0.827 5.151 4.320 0.005 0.000 0.308 337 A C 0.127 177.748 177.584 0.062 0.000 1.092 337 A CA -0.231 51.721 52.037 -0.142 0.000 0.751 337 A CB 1.635 20.622 19.000 -0.021 0.000 1.203 337 A HN 0.896 nan 8.150 nan 0.000 0.452 338 A N 1.536 124.392 122.820 0.059 0.000 2.259 338 A HA 0.218 4.541 4.320 0.005 0.000 0.213 338 A C 0.918 178.572 177.584 0.116 0.000 1.209 338 A CA 0.911 53.002 52.037 0.089 0.000 0.910 338 A CB 0.093 19.117 19.000 0.039 0.000 0.946 338 A HN 0.737 nan 8.150 nan 0.000 0.497 339 D N -1.931 118.546 120.400 0.130 0.000 2.328 339 D HA -0.020 4.623 4.640 0.005 0.000 0.221 339 D C 0.163 176.580 176.300 0.195 0.000 1.072 339 D CA -0.291 53.785 54.000 0.125 0.000 0.850 339 D CB -0.209 40.649 40.800 0.096 0.000 0.922 339 D HN 0.445 nan 8.370 nan 0.000 0.516 340 W N 2.761 124.074 121.300 0.023 0.000 2.316 340 W HA 0.336 4.999 4.660 0.005 0.000 0.311 340 W C -1.925 174.603 176.519 0.015 0.000 1.217 340 W CA -2.549 54.807 57.345 0.018 0.000 1.199 340 W CB 1.301 30.773 29.460 0.021 0.000 1.202 340 W HN -0.249 nan 8.180 nan 0.000 0.528 341 P HA -0.073 nan 4.420 nan 0.000 0.226 341 P C 1.399 178.239 177.300 -0.766 0.000 1.146 341 P CA 1.627 64.461 63.100 -0.442 0.000 0.773 341 P CB 0.090 31.593 31.700 -0.329 0.000 0.772 342 G N -1.596 106.194 108.800 -1.684 0.000 2.920 342 G HA2 0.367 4.330 3.960 0.005 0.000 0.208 342 G HA3 0.367 4.330 3.960 0.005 0.000 0.208 342 G C 0.779 175.271 174.900 -0.680 0.000 1.159 342 G CA 0.390 44.415 45.100 -1.792 0.000 0.784 342 G HN 0.566 nan 8.290 nan 0.000 0.535 343 G N -0.540 108.081 108.800 -0.300 0.000 2.548 343 G HA2 -0.154 3.809 3.960 0.005 0.000 0.208 343 G HA3 -0.154 3.809 3.960 0.005 0.000 0.208 343 G C -0.339 174.697 174.900 0.226 0.000 1.308 343 G CA -0.618 44.484 45.100 0.004 0.000 0.924 343 G HN 0.526 nan 8.290 nan 0.000 0.540 344 L N 0.323 121.673 121.223 0.212 0.000 2.367 344 L HA 0.581 4.924 4.340 0.005 0.000 0.275 344 L C -0.088 177.004 176.870 0.370 0.000 1.129 344 L CA -0.272 54.725 54.840 0.263 0.000 0.839 344 L CB 0.807 42.986 42.059 0.200 0.000 1.133 344 L HN 0.624 nan 8.230 nan 0.000 0.453 345 Y N 5.380 125.813 120.300 0.222 0.000 2.396 345 Y HA 0.564 5.117 4.550 0.005 0.000 0.332 345 Y C -1.027 174.932 175.900 0.098 0.000 1.034 345 Y CA -1.194 56.978 58.100 0.120 0.000 1.057 345 Y CB 1.417 39.991 38.460 0.191 0.000 1.220 345 Y HN 0.421 nan 8.280 nan 0.000 0.440 346 F N 2.419 122.149 119.950 -0.366 0.000 2.613 346 F HA 0.894 5.425 4.527 0.006 0.000 0.310 346 F C -1.323 174.272 175.800 -0.342 0.000 1.085 346 F CA -0.948 56.895 58.000 -0.261 0.000 0.945 346 F CB 1.860 40.728 39.000 -0.218 0.000 1.298 346 F HN 0.391 nan 8.300 nan 0.000 0.455 347 S N 0.607 116.378 115.700 0.118 0.000 2.543 347 S HA 0.545 5.018 4.470 0.005 0.000 0.271 347 S C -2.868 171.866 174.600 0.224 0.000 1.148 347 S CA -1.279 56.965 58.200 0.072 0.000 0.914 347 S CB 2.176 65.370 63.200 -0.011 0.000 1.096 347 S HN 0.418 nan 8.310 nan 0.000 0.471 348 P HA 0.030 nan 4.420 nan 0.000 0.216 348 P C 0.971 178.482 177.300 0.352 0.000 1.153 348 P CA 1.493 64.772 63.100 0.299 0.000 0.844 348 P CB -0.132 31.696 31.700 0.213 0.000 0.787 349 T N -5.043 109.671 114.554 0.266 0.000 2.735 349 T HA 0.318 4.672 4.350 0.005 0.000 0.262 349 T C 0.798 175.726 174.700 0.380 0.000 0.955 349 T CA -0.506 61.775 62.100 0.302 0.000 1.022 349 T CB -0.250 68.739 68.868 0.201 0.000 1.455 349 T HN -0.280 nan 8.240 nan 0.000 0.583 350 F N 1.636 121.637 119.950 0.085 0.000 2.146 350 F HA 0.400 4.930 4.527 0.005 0.000 0.298 350 F C 2.020 177.833 175.800 0.023 0.000 1.096 350 F CA 0.168 58.204 58.000 0.059 0.000 1.275 350 F CB -1.118 37.930 39.000 0.080 0.000 1.008 350 F HN 0.726 nan 8.300 nan 0.000 0.480 351 A N -0.369 122.593 122.820 0.237 0.000 2.332 351 A HA 0.521 4.844 4.320 0.005 0.000 0.258 351 A C 1.386 179.012 177.584 0.069 0.000 1.087 351 A CA 0.201 52.311 52.037 0.123 0.000 0.802 351 A CB -0.114 18.942 19.000 0.094 0.000 1.042 351 A HN 0.366 nan 8.150 nan 0.000 0.489 352 G N -0.038 108.795 108.800 0.054 0.000 2.618 352 G HA2 0.273 4.236 3.960 0.005 0.000 0.222 352 G HA3 0.273 4.236 3.960 0.005 0.000 0.222 352 G C 0.518 175.408 174.900 -0.017 0.000 1.520 352 G CA 0.529 45.658 45.100 0.047 0.000 0.930 352 G HN 0.740 nan 8.290 nan 0.000 0.547 353 S N 1.167 116.869 115.700 0.002 0.000 2.533 353 S HA 0.457 4.930 4.470 0.005 0.000 0.282 353 S C 0.054 174.644 174.600 -0.017 0.000 1.304 353 S CA 0.002 58.189 58.200 -0.022 0.000 1.063 353 S CB 0.781 63.987 63.200 0.011 0.000 0.881 353 S HN 0.333 nan 8.310 nan 0.000 0.493 354 R N 2.249 122.724 120.500 -0.042 0.000 2.892 354 R HA 0.445 4.788 4.340 0.005 0.000 0.265 354 R C -3.010 173.257 176.300 -0.054 0.000 1.025 354 R CA -2.445 53.639 56.100 -0.027 0.000 0.982 354 R CB 0.823 31.111 30.300 -0.019 0.000 1.185 354 R HN 0.274 nan 8.270 nan 0.000 0.484 355 P HA 0.104 nan 4.420 nan 0.000 0.273 355 P C 0.543 177.810 177.300 -0.054 0.000 1.428 355 P CA -0.028 63.055 63.100 -0.029 0.000 0.995 355 P CB 0.690 32.419 31.700 0.047 0.000 1.286 356 G N 3.323 112.035 108.800 -0.147 0.000 2.450 356 G HA2 -0.285 3.678 3.960 0.005 0.000 0.220 356 G HA3 -0.285 3.678 3.960 0.005 0.000 0.220 356 G C 1.449 176.304 174.900 -0.075 0.000 1.130 356 G CA 0.765 45.785 45.100 -0.134 0.000 0.760 356 G HN 0.469 nan 8.290 nan 0.000 0.557 357 A N 0.586 123.324 122.820 -0.136 0.000 1.972 357 A HA 0.088 4.411 4.320 0.005 0.000 0.219 357 A C 2.375 179.977 177.584 0.030 0.000 1.169 357 A CA 1.152 53.108 52.037 -0.136 0.000 0.635 357 A CB -0.297 18.416 19.000 -0.479 0.000 0.810 357 A HN 0.379 nan 8.150 nan 0.000 0.446 358 L N -0.672 120.602 121.223 0.084 0.000 2.156 358 L HA -0.104 4.239 4.340 0.005 0.000 0.208 358 L C 2.645 179.555 176.870 0.066 0.000 1.095 358 L CA 1.232 56.127 54.840 0.092 0.000 0.770 358 L CB -0.501 41.610 42.059 0.086 0.000 0.914 358 L HN 0.302 nan 8.230 nan 0.000 0.439 359 S N 0.227 115.968 115.700 0.069 0.000 2.402 359 S HA -0.108 4.366 4.470 0.005 0.000 0.229 359 S C 2.214 176.882 174.600 0.114 0.000 1.021 359 S CA 1.120 59.384 58.200 0.107 0.000 0.974 359 S CB -0.115 63.158 63.200 0.123 0.000 0.800 359 S HN 0.494 nan 8.310 nan 0.000 0.484 360 A N 1.705 124.549 122.820 0.041 0.000 1.898 360 A HA -0.109 4.214 4.320 0.005 0.000 0.216 360 A C 2.445 179.971 177.584 -0.097 0.000 1.181 360 A CA 2.037 53.958 52.037 -0.194 0.000 0.620 360 A CB -1.422 17.460 19.000 -0.197 0.000 0.819 360 A HN 0.619 nan 8.150 nan 0.000 0.442 361 T N -2.200 112.331 114.554 -0.038 0.000 2.867 361 T HA 0.089 4.442 4.350 0.005 0.000 0.268 361 T C 1.855 176.565 174.700 0.017 0.000 1.057 361 T CA 1.626 63.693 62.100 -0.054 0.000 1.136 361 T CB -0.450 68.394 68.868 -0.040 0.000 0.874 361 T HN 0.513 nan 8.240 nan 0.000 0.466 362 A N 0.536 123.400 122.820 0.073 0.000 1.872 362 A HA 0.090 4.413 4.320 0.005 0.000 0.214 362 A C 2.055 179.744 177.584 0.176 0.000 1.187 362 A CA 1.269 53.371 52.037 0.109 0.000 0.614 362 A CB -1.435 17.630 19.000 0.108 0.000 0.826 362 A HN 0.749 nan 8.150 nan 0.000 0.442 363 W N 0.767 122.056 121.300 -0.018 0.000 2.333 363 W HA -0.161 4.503 4.660 0.005 0.000 0.316 363 W C 2.434 178.944 176.519 -0.015 0.000 1.215 363 W CA 2.522 59.859 57.345 -0.013 0.000 1.278 363 W CB -0.227 29.151 29.460 -0.135 0.000 1.154 363 W HN 0.342 nan 8.180 nan 0.000 0.486 364 A N 0.544 123.423 122.820 0.097 0.000 1.933 364 A HA -0.055 4.268 4.320 0.005 0.000 0.218 364 A C 2.063 179.709 177.584 0.103 0.000 1.175 364 A CA 2.458 54.494 52.037 -0.002 0.000 0.628 364 A CB -1.516 17.473 19.000 -0.018 0.000 0.814 364 A HN 0.440 nan 8.150 nan 0.000 0.444 365 A N -0.520 122.381 122.820 0.135 0.000 1.930 365 A HA -0.081 4.243 4.320 0.005 0.000 0.217 365 A C 2.241 179.937 177.584 0.186 0.000 1.175 365 A CA 1.694 53.874 52.037 0.239 0.000 0.627 365 A CB -0.518 18.641 19.000 0.266 0.000 0.815 365 A HN 0.537 nan 8.150 nan 0.000 0.443 366 M N -0.654 119.046 119.600 0.167 0.000 2.175 366 M HA -0.051 4.432 4.480 0.005 0.000 0.264 366 M C 2.029 178.380 176.300 0.084 0.000 1.063 366 M CA 1.225 56.679 55.300 0.257 0.000 1.119 366 M CB -0.461 32.300 32.600 0.268 0.000 1.377 366 M HN 0.347 nan 8.290 nan 0.000 0.415 367 L N -0.260 120.887 121.223 -0.127 0.000 2.109 367 L HA -0.125 4.218 4.340 0.005 0.000 0.207 367 L C 2.768 179.563 176.870 -0.125 0.000 1.086 367 L CA 1.374 56.093 54.840 -0.202 0.000 0.760 367 L CB -0.725 41.046 42.059 -0.479 0.000 0.910 367 L HN 0.404 nan 8.230 nan 0.000 0.437 368 S N -0.523 115.124 115.700 -0.088 0.000 2.453 368 S HA -0.064 4.410 4.470 0.005 0.000 0.231 368 S C 1.765 176.274 174.600 -0.151 0.000 1.005 368 S CA 0.646 58.761 58.200 -0.143 0.000 0.949 368 S CB -0.153 62.925 63.200 -0.203 0.000 0.774 368 S HN 0.344 nan 8.310 nan 0.000 0.510 369 L N 0.739 121.875 121.223 -0.145 0.000 2.262 369 L HA 0.381 4.724 4.340 0.005 0.000 0.197 369 L C 1.632 178.379 176.870 -0.205 0.000 1.073 369 L CA 0.573 55.251 54.840 -0.269 0.000 0.800 369 L CB -1.077 40.628 42.059 -0.590 0.000 0.987 369 L HN 0.601 nan 8.230 nan 0.000 0.470 370 G N 0.247 109.007 108.800 -0.066 0.000 2.894 370 G HA2 -0.300 3.663 3.960 0.005 0.000 0.247 370 G HA3 -0.300 3.663 3.960 0.005 0.000 0.247 370 G C 0.375 175.280 174.900 0.008 0.000 1.442 370 G CA 0.227 45.346 45.100 0.032 0.000 0.897 370 G HN 0.365 nan 8.290 nan 0.000 0.550 371 E N -0.068 120.136 120.200 0.006 0.000 2.209 371 E HA -0.137 4.216 4.350 0.005 0.000 0.196 371 E C 2.246 178.657 176.600 -0.315 0.000 0.993 371 E CA 1.467 57.745 56.400 -0.205 0.000 0.819 371 E CB 0.035 29.759 29.700 0.040 0.000 0.745 371 E HN 0.676 nan 8.360 nan 0.000 0.477 372 E N -0.108 119.988 120.200 -0.174 0.000 2.015 372 E HA -0.122 4.231 4.350 0.005 0.000 0.191 372 E C 2.236 178.702 176.600 -0.224 0.000 0.991 372 E CA 0.882 57.184 56.400 -0.164 0.000 0.802 372 E CB -0.203 29.433 29.700 -0.107 0.000 0.759 372 E HN 0.293 nan 8.360 nan 0.000 0.447 373 G N -0.284 108.360 108.800 -0.260 0.000 2.450 373 G HA2 -0.257 3.706 3.960 0.005 0.000 0.220 373 G HA3 -0.257 3.706 3.960 0.005 0.000 0.220 373 G C 1.129 175.794 174.900 -0.393 0.000 1.130 373 G CA 0.829 45.735 45.100 -0.323 0.000 0.760 373 G HN 0.262 nan 8.290 nan 0.000 0.557 374 Y N -0.878 119.199 120.300 -0.373 0.000 2.243 374 Y HA 0.092 4.645 4.550 0.005 0.000 0.293 374 Y C 2.624 178.174 175.900 -0.582 0.000 1.124 374 Y CA 0.012 57.792 58.100 -0.532 0.000 1.159 374 Y CB -0.118 37.683 38.460 -1.099 0.000 1.008 374 Y HN 0.093 nan 8.280 nan 0.000 0.527 375 L N 0.797 121.730 121.223 -0.483 0.000 2.042 375 L HA -0.255 4.089 4.340 0.005 0.000 0.210 375 L C 1.772 178.589 176.870 -0.088 0.000 1.076 375 L CA 2.029 56.753 54.840 -0.194 0.000 0.749 375 L CB -1.050 40.932 42.059 -0.128 0.000 0.893 375 L HN 0.262 nan 8.230 nan 0.000 0.432 376 D N -1.258 119.067 120.400 -0.125 0.000 2.084 376 D HA -0.138 4.505 4.640 0.005 0.000 0.196 376 D C 2.166 178.414 176.300 -0.087 0.000 0.985 376 D CA 1.392 55.336 54.000 -0.093 0.000 0.826 376 D CB 0.057 40.787 40.800 -0.117 0.000 0.978 376 D HN 0.310 nan 8.370 nan 0.000 0.456 377 A N -0.420 122.329 122.820 -0.118 0.000 1.873 377 A HA -0.216 4.108 4.320 0.005 0.000 0.218 377 A C 2.404 179.976 177.584 -0.020 0.000 1.193 377 A CA 2.522 54.499 52.037 -0.101 0.000 0.629 377 A CB -1.330 17.594 19.000 -0.127 0.000 0.826 377 A HN 0.358 nan 8.150 nan 0.000 0.447 378 T N -0.987 113.575 114.554 0.012 0.000 2.759 378 T HA -0.174 4.179 4.350 0.005 0.000 0.269 378 T C 2.039 176.703 174.700 -0.059 0.000 1.042 378 T CA 1.630 63.711 62.100 -0.032 0.000 1.140 378 T CB -0.232 68.665 68.868 0.047 0.000 0.864 378 T HN 0.563 nan 8.240 nan 0.000 0.455 379 R N 0.730 121.226 120.500 -0.007 0.000 2.066 379 R HA 0.013 4.357 4.340 0.005 0.000 0.232 379 R C 2.569 178.878 176.300 0.014 0.000 1.131 379 R CA 1.161 57.279 56.100 0.029 0.000 0.955 379 R CB -0.041 30.286 30.300 0.045 0.000 0.851 379 R HN 0.296 nan 8.270 nan 0.000 0.432 380 R N 0.020 120.515 120.500 -0.008 0.000 2.120 380 R HA -0.078 4.265 4.340 0.005 0.000 0.234 380 R C 2.241 178.545 176.300 0.007 0.000 1.123 380 R CA 1.421 57.518 56.100 -0.006 0.000 0.975 380 R CB -0.217 30.063 30.300 -0.033 0.000 0.866 380 R HN 0.329 nan 8.270 nan 0.000 0.446 381 I N 0.478 121.044 120.570 -0.007 0.000 2.235 381 I HA -0.231 3.943 4.170 0.005 0.000 0.241 381 I C 2.110 178.226 176.117 -0.003 0.000 1.085 381 I CA 1.119 62.426 61.300 0.011 0.000 1.378 381 I CB -0.187 37.795 38.000 -0.031 0.000 1.076 381 I HN 0.112 nan 8.210 nan 0.000 0.415 382 L N 0.300 121.480 121.223 -0.072 0.000 2.191 382 L HA -0.235 4.108 4.340 0.005 0.000 0.212 382 L C 2.609 179.501 176.870 0.038 0.000 1.103 382 L CA 1.196 55.986 54.840 -0.083 0.000 0.769 382 L CB -0.518 41.351 42.059 -0.317 0.000 0.908 382 L HN 0.387 nan 8.230 nan 0.000 0.438 383 Q N 0.155 119.992 119.800 0.062 0.000 2.016 383 Q HA -0.196 4.147 4.340 0.005 0.000 0.200 383 Q C 2.358 178.393 176.000 0.058 0.000 0.978 383 Q CA 1.768 57.619 55.803 0.081 0.000 0.833 383 Q CB -0.087 28.690 28.738 0.065 0.000 0.895 383 Q HN 0.483 nan 8.270 nan 0.000 0.427 384 A N 0.602 123.450 122.820 0.046 0.000 1.978 384 A HA -0.147 4.176 4.320 0.005 0.000 0.220 384 A C 2.190 179.784 177.584 0.018 0.000 1.170 384 A CA 1.682 53.742 52.037 0.038 0.000 0.636 384 A CB -0.938 18.094 19.000 0.054 0.000 0.810 384 A HN 0.561 nan 8.150 nan 0.000 0.448 385 A N 0.226 123.063 122.820 0.028 0.000 1.832 385 A HA -0.164 4.159 4.320 0.005 0.000 0.214 385 A C 1.774 179.367 177.584 0.015 0.000 1.200 385 A CA 1.876 53.921 52.037 0.014 0.000 0.610 385 A CB -0.869 18.165 19.000 0.058 0.000 0.842 385 A HN 0.401 nan 8.150 nan 0.000 0.444 386 D N -0.997 119.435 120.400 0.052 0.000 2.203 386 D HA -0.167 4.476 4.640 0.005 0.000 0.199 386 D C 2.036 178.360 176.300 0.040 0.000 0.997 386 D CA 1.239 55.277 54.000 0.063 0.000 0.863 386 D CB -0.228 40.638 40.800 0.110 0.000 0.928 386 D HN 0.456 nan 8.370 nan 0.000 0.458 387 R N -0.102 120.420 120.500 0.036 0.000 2.119 387 R HA 0.030 4.374 4.340 0.005 0.000 0.222 387 R C 2.272 178.587 176.300 0.025 0.000 1.088 387 R CA 0.356 56.475 56.100 0.032 0.000 0.984 387 R CB -0.192 30.130 30.300 0.037 0.000 0.884 387 R HN 0.245 nan 8.270 nan 0.000 0.447 388 L N 0.918 122.142 121.223 0.002 0.000 2.131 388 L HA -0.075 4.268 4.340 0.005 0.000 0.206 388 L C 1.802 178.676 176.870 0.006 0.000 1.087 388 L CA 1.379 56.213 54.840 -0.010 0.000 0.767 388 L CB -0.053 41.928 42.059 -0.129 0.000 0.917 388 L HN 0.028 nan 8.230 nan 0.000 0.441 389 K N 0.110 120.503 120.400 -0.011 0.000 2.097 389 K HA -0.091 4.233 4.320 0.005 0.000 0.205 389 K C 2.119 178.721 176.600 0.004 0.000 1.050 389 K CA 1.203 57.483 56.287 -0.013 0.000 0.938 389 K CB -0.314 32.175 32.500 -0.018 0.000 0.718 389 K HN 0.446 nan 8.250 nan 0.000 0.442 390 A N 1.527 124.355 122.820 0.014 0.000 1.902 390 A HA -0.098 4.225 4.320 0.005 0.000 0.217 390 A C 2.457 180.053 177.584 0.020 0.000 1.181 390 A CA 1.904 53.951 52.037 0.016 0.000 0.623 390 A CB -1.176 17.836 19.000 0.021 0.000 0.818 390 A HN 0.425 nan 8.150 nan 0.000 0.443 391 G N -1.054 107.766 108.800 0.033 0.000 2.443 391 G HA2 -0.002 3.961 3.960 0.005 0.000 0.219 391 G HA3 -0.002 3.961 3.960 0.005 0.000 0.219 391 G C 1.397 176.321 174.900 0.039 0.000 1.131 391 G CA 1.174 46.299 45.100 0.042 0.000 0.775 391 G HN 0.323 nan 8.290 nan 0.000 0.547 392 V N 0.350 120.287 119.914 0.039 0.000 2.446 392 V HA -0.034 4.089 4.120 0.005 0.000 0.244 392 V C 2.831 178.925 176.094 -0.000 0.000 1.039 392 V CA 1.375 63.691 62.300 0.027 0.000 1.045 392 V CB -0.326 31.513 31.823 0.026 0.000 0.681 392 V HN 0.284 nan 8.190 nan 0.000 0.459 393 R N 0.632 121.130 120.500 -0.005 0.000 2.120 393 R HA -0.091 4.252 4.340 0.005 0.000 0.234 393 R C 2.381 178.678 176.300 -0.006 0.000 1.123 393 R CA 1.334 57.428 56.100 -0.010 0.000 0.975 393 R CB -0.592 29.703 30.300 -0.009 0.000 0.866 393 R HN 0.511 nan 8.270 nan 0.000 0.446 394 A N 1.623 124.443 122.820 0.001 0.000 1.940 394 A HA -0.093 4.230 4.320 0.005 0.000 0.219 394 A C 1.224 178.807 177.584 -0.002 0.000 1.176 394 A CA 0.815 52.853 52.037 0.002 0.000 0.631 394 A CB -0.371 18.634 19.000 0.007 0.000 0.814 394 A HN 0.146 nan 8.150 nan 0.000 0.446 395 I N 0.504 121.072 120.570 -0.004 0.000 2.471 395 I HA 0.088 4.261 4.170 0.005 0.000 0.286 395 I C -1.443 174.667 176.117 -0.011 0.000 1.079 395 I CA -1.682 59.612 61.300 -0.009 0.000 1.398 395 I CB 1.259 39.252 38.000 -0.013 0.000 1.403 395 I HN 0.076 nan 8.210 nan 0.000 0.530 396 P HA -0.138 nan 4.420 nan 0.000 0.214 396 P C 1.304 178.596 177.300 -0.013 0.000 1.163 396 P CA 1.295 64.389 63.100 -0.010 0.000 0.883 396 P CB 0.205 31.900 31.700 -0.008 0.000 0.788 397 S N -0.931 114.761 115.700 -0.013 0.000 2.461 397 S HA 0.033 4.507 4.470 0.005 0.000 0.228 397 S C 0.937 175.523 174.600 -0.022 0.000 1.005 397 S CA 0.512 58.703 58.200 -0.015 0.000 0.942 397 S CB -0.659 62.535 63.200 -0.011 0.000 0.776 397 S HN 0.035 nan 8.310 nan 0.000 0.514 398 L N 2.258 123.466 121.223 -0.025 0.000 2.357 398 L HA 0.445 4.788 4.340 0.005 0.000 0.273 398 L C 0.057 176.899 176.870 -0.047 0.000 1.080 398 L CA -0.568 54.248 54.840 -0.039 0.000 0.803 398 L CB 0.814 42.853 42.059 -0.033 0.000 1.174 398 L HN 0.149 nan 8.230 nan 0.000 0.443 399 K N 1.641 121.999 120.400 -0.069 0.000 2.443 399 K HA 0.711 5.034 4.320 0.005 0.000 0.251 399 K C -1.229 175.306 176.600 -0.110 0.000 0.972 399 K CA -0.811 55.434 56.287 -0.069 0.000 0.833 399 K CB 2.238 34.708 32.500 -0.051 0.000 1.317 399 K HN 0.368 nan 8.250 nan 0.000 0.441 400 I N 2.333 122.843 120.570 -0.100 0.000 2.428 400 I HA 0.223 4.396 4.170 0.005 0.000 0.296 400 I C -0.334 175.697 176.117 -0.144 0.000 0.985 400 I CA -1.179 60.037 61.300 -0.139 0.000 1.260 400 I CB 1.352 39.286 38.000 -0.110 0.000 1.389 400 I HN 0.406 nan 8.210 nan 0.000 0.484 401 L N 5.959 127.035 121.223 -0.246 0.000 2.281 401 L HA 0.415 4.758 4.340 0.005 0.000 0.285 401 L C 0.989 177.727 176.870 -0.220 0.000 1.074 401 L CA -0.016 54.590 54.840 -0.390 0.000 0.817 401 L CB 0.287 41.813 42.059 -0.888 0.000 1.168 401 L HN 0.954 nan 8.230 nan 0.000 0.434 402 G N 3.782 112.622 108.800 0.067 0.000 2.601 402 G HA2 -0.314 3.649 3.960 0.005 0.000 0.261 402 G HA3 -0.314 3.649 3.960 0.005 0.000 0.261 402 G C -0.352 174.551 174.900 0.005 0.000 1.289 402 G CA -0.051 45.112 45.100 0.106 0.000 0.920 402 G HN 0.732 nan 8.290 nan 0.000 0.571 403 D N 1.541 121.940 120.400 -0.002 0.000 2.434 403 D HA 0.588 5.231 4.640 0.005 0.000 0.275 403 D C -2.055 174.221 176.300 -0.040 0.000 1.172 403 D CA -1.132 52.858 54.000 -0.017 0.000 0.916 403 D CB 0.782 41.584 40.800 0.003 0.000 1.041 403 D HN 0.302 nan 8.370 nan 0.000 0.501 404 P HA 0.232 nan 4.420 nan 0.000 0.277 404 P C 0.528 177.778 177.300 -0.084 0.000 1.240 404 P CA -0.491 62.525 63.100 -0.140 0.000 0.798 404 P CB 1.512 33.088 31.700 -0.206 0.000 0.979 405 L N 0.293 121.473 121.223 -0.072 0.000 2.221 405 L HA 0.180 4.523 4.340 0.005 0.000 0.202 405 L C 1.486 178.457 176.870 0.168 0.000 1.074 405 L CA 1.045 55.934 54.840 0.082 0.000 0.795 405 L CB -0.310 41.876 42.059 0.211 0.000 0.960 405 L HN 0.666 nan 8.230 nan 0.000 0.458 406 W N -3.714 117.479 121.300 -0.179 0.000 1.686 406 W HA 0.458 5.121 4.660 0.005 0.000 0.209 406 W C -0.801 175.619 176.519 -0.165 0.000 0.828 406 W CA -0.372 56.872 57.345 -0.168 0.000 0.960 406 W CB 0.138 29.487 29.460 -0.185 0.000 0.883 406 W HN -0.384 nan 8.180 nan 0.000 0.533 407 V N 5.238 124.671 119.914 -0.802 0.000 2.304 407 V HA 0.260 4.383 4.120 0.005 0.000 0.269 407 V C -0.077 175.705 176.094 -0.521 0.000 1.036 407 V CA -0.528 61.338 62.300 -0.724 0.000 0.840 407 V CB 0.431 31.697 31.823 -0.927 0.000 1.036 407 V HN -0.033 nan 8.190 nan 0.000 0.466 408 I N 4.400 124.734 120.570 -0.394 0.000 2.297 408 I HA 0.484 4.657 4.170 0.005 0.000 0.291 408 I C 0.691 176.645 176.117 -0.271 0.000 1.033 408 I CA -0.485 60.641 61.300 -0.290 0.000 1.253 408 I CB 1.119 38.981 38.000 -0.230 0.000 1.396 408 I HN 0.592 nan 8.210 nan 0.000 0.476 409 A N 7.129 129.799 122.820 -0.250 0.000 2.294 409 A HA 0.516 4.839 4.320 0.005 0.000 0.316 409 A C -0.174 177.205 177.584 -0.343 0.000 1.359 409 A CA -0.512 51.385 52.037 -0.233 0.000 0.956 409 A CB 0.695 19.637 19.000 -0.096 0.000 1.155 409 A HN 0.602 nan 8.150 nan 0.000 0.544 410 V N 2.825 122.410 119.914 -0.548 0.000 2.394 410 V HA 0.846 4.969 4.120 0.005 0.000 0.282 410 V C 0.127 175.927 176.094 -0.491 0.000 1.031 410 V CA 0.258 62.235 62.300 -0.540 0.000 0.881 410 V CB 0.809 32.263 31.823 -0.614 0.000 0.982 410 V HN 1.365 nan 8.190 nan 0.000 0.451 411 A N 4.716 127.362 122.820 -0.290 0.000 2.387 411 A HA 0.955 5.278 4.320 0.005 0.000 0.298 411 A C -0.317 177.189 177.584 -0.131 0.000 1.165 411 A CA -0.508 51.404 52.037 -0.208 0.000 0.814 411 A CB 2.121 21.011 19.000 -0.184 0.000 1.357 411 A HN 1.332 nan 8.150 nan 0.000 0.443 412 S N -1.307 114.331 115.700 -0.103 0.000 2.540 412 S HA 0.449 4.922 4.470 0.005 0.000 0.275 412 S C -0.728 173.840 174.600 -0.053 0.000 1.123 412 S CA -0.572 57.589 58.200 -0.065 0.000 0.907 412 S CB 1.384 64.555 63.200 -0.047 0.000 1.081 412 S HN 0.587 nan 8.310 nan 0.000 0.476 413 D N 2.392 122.771 120.400 -0.035 0.000 2.301 413 D HA 0.074 4.718 4.640 0.005 0.000 0.206 413 D C 1.115 177.405 176.300 -0.017 0.000 0.979 413 D CA 0.850 54.836 54.000 -0.024 0.000 0.874 413 D CB 0.440 41.230 40.800 -0.018 0.000 0.968 413 D HN 0.696 nan 8.370 nan 0.000 0.510 414 E N -0.025 120.166 120.200 -0.016 0.000 2.162 414 E HA 0.154 4.507 4.350 0.005 0.000 0.193 414 E C 0.695 177.292 176.600 -0.006 0.000 0.953 414 E CA 0.209 56.603 56.400 -0.009 0.000 0.849 414 E CB 0.759 30.454 29.700 -0.008 0.000 0.810 414 E HN 0.104 nan 8.360 nan 0.000 0.470 415 L N 1.166 122.383 121.223 -0.009 0.000 2.365 415 L HA 0.298 4.642 4.340 0.005 0.000 0.267 415 L C 0.173 177.037 176.870 -0.010 0.000 1.033 415 L CA -1.050 53.789 54.840 -0.002 0.000 0.802 415 L CB 0.547 42.606 42.059 0.001 0.000 1.267 415 L HN -0.059 nan 8.230 nan 0.000 0.457 416 N N 1.084 119.788 118.700 0.007 0.000 2.508 416 N HA 0.031 4.774 4.740 0.005 0.000 0.253 416 N C 0.642 176.141 175.510 -0.018 0.000 1.145 416 N CA -0.035 53.021 53.050 0.010 0.000 0.973 416 N CB 0.385 38.911 38.487 0.065 0.000 1.305 416 N HN 0.569 nan 8.380 nan 0.000 0.506 417 I N 4.008 124.509 120.570 -0.116 0.000 2.502 417 I HA -0.249 3.924 4.170 0.005 0.000 0.258 417 I C 0.686 176.765 176.117 -0.063 0.000 1.172 417 I CA 1.491 62.725 61.300 -0.110 0.000 1.430 417 I CB -0.292 37.591 38.000 -0.195 0.000 1.086 417 I HN 0.542 nan 8.210 nan 0.000 0.440 418 Y N -0.527 119.809 120.300 0.059 0.000 2.373 418 Y HA -0.145 4.408 4.550 0.005 0.000 0.293 418 Y C 2.571 178.483 175.900 0.020 0.000 1.129 418 Y CA 1.247 59.370 58.100 0.039 0.000 1.226 418 Y CB -0.811 37.699 38.460 0.083 0.000 1.000 418 Y HN 0.287 nan 8.280 nan 0.000 0.549 419 Q N 0.052 119.944 119.800 0.154 0.000 2.212 419 Q HA -0.047 4.296 4.340 0.005 0.000 0.199 419 Q C 2.129 178.139 176.000 0.016 0.000 0.950 419 Q CA 1.089 56.940 55.803 0.079 0.000 0.863 419 Q CB -0.412 28.366 28.738 0.067 0.000 0.944 419 Q HN 0.269 nan 8.270 nan 0.000 0.465 420 V N 0.956 120.873 119.914 0.005 0.000 2.252 420 V HA -0.352 3.771 4.120 0.005 0.000 0.249 420 V C 2.403 178.407 176.094 -0.151 0.000 1.056 420 V CA 2.310 64.582 62.300 -0.046 0.000 1.022 420 V CB -0.739 31.091 31.823 0.012 0.000 0.641 420 V HN 0.569 nan 8.190 nan 0.000 0.445 421 M N 0.025 119.516 119.600 -0.182 0.000 2.106 421 M HA -0.260 4.223 4.480 0.005 0.000 0.259 421 M C 2.175 178.366 176.300 -0.182 0.000 1.068 421 M CA 2.568 57.650 55.300 -0.364 0.000 1.100 421 M CB -0.224 32.234 32.600 -0.237 0.000 1.351 421 M HN 0.420 nan 8.290 nan 0.000 0.404 422 E N 0.428 120.598 120.200 -0.050 0.000 2.150 422 E HA -0.193 4.160 4.350 0.005 0.000 0.193 422 E C 1.692 178.275 176.600 -0.029 0.000 0.985 422 E CA 1.497 57.894 56.400 -0.005 0.000 0.814 422 E CB -0.125 29.596 29.700 0.037 0.000 0.752 422 E HN 0.515 nan 8.360 nan 0.000 0.466 423 E N -0.293 119.874 120.200 -0.056 0.000 2.152 423 E HA -0.111 4.242 4.350 0.005 0.000 0.192 423 E C 1.886 178.453 176.600 -0.055 0.000 0.983 423 E CA 0.803 57.170 56.400 -0.055 0.000 0.818 423 E CB -0.151 29.510 29.700 -0.066 0.000 0.758 423 E HN 0.424 nan 8.360 nan 0.000 0.467 424 M N 0.079 119.612 119.600 -0.111 0.000 2.156 424 M HA -0.007 4.476 4.480 0.005 0.000 0.264 424 M C 2.360 178.740 176.300 0.133 0.000 1.067 424 M CA 1.027 56.284 55.300 -0.072 0.000 1.131 424 M CB -1.009 31.403 32.600 -0.314 0.000 1.368 424 M HN 0.007 nan 8.290 nan 0.000 0.416 425 A N 0.605 123.456 122.820 0.052 0.000 1.978 425 A HA -0.036 4.287 4.320 0.005 0.000 0.220 425 A C 2.391 179.996 177.584 0.035 0.000 1.170 425 A CA 1.889 53.969 52.037 0.072 0.000 0.636 425 A CB -1.428 17.597 19.000 0.042 0.000 0.810 425 A HN 0.543 nan 8.150 nan 0.000 0.448 426 G N -0.630 108.183 108.800 0.021 0.000 2.448 426 G HA2 -0.188 3.775 3.960 0.005 0.000 0.219 426 G HA3 -0.188 3.775 3.960 0.005 0.000 0.219 426 G C 1.456 176.351 174.900 -0.008 0.000 1.127 426 G CA 0.617 45.715 45.100 -0.003 0.000 0.766 426 G HN 0.471 nan 8.290 nan 0.000 0.552 427 R N 0.030 120.562 120.500 0.053 0.000 2.317 427 R HA 0.215 4.559 4.340 0.005 0.000 0.208 427 R C 1.552 177.746 176.300 -0.177 0.000 0.914 427 R CA 0.603 56.730 56.100 0.045 0.000 1.060 427 R CB 0.107 30.549 30.300 0.236 0.000 1.015 427 R HN 0.444 nan 8.270 nan 0.000 0.498 428 G N 0.277 108.946 108.800 -0.218 0.000 2.184 428 G HA2 -0.195 3.768 3.960 0.005 0.000 0.206 428 G HA3 -0.195 3.768 3.960 0.005 0.000 0.206 428 G C -0.639 174.012 174.900 -0.415 0.000 0.995 428 G CA -0.606 44.170 45.100 -0.539 0.000 0.651 428 G HN 0.246 nan 8.290 nan 0.000 0.511 429 W N 2.400 123.695 121.300 -0.008 0.000 2.388 429 W HA 0.671 5.335 4.660 0.006 0.000 0.308 429 W C 0.664 177.240 176.519 0.093 0.000 1.263 429 W CA -0.730 56.713 57.345 0.163 0.000 1.286 429 W CB 0.603 30.164 29.460 0.168 0.000 1.294 429 W HN -0.119 nan 8.180 nan 0.000 0.493 430 R N 5.199 125.892 120.500 0.322 0.000 2.296 430 R HA 0.352 4.695 4.340 0.005 0.000 0.327 430 R C -0.409 176.053 176.300 0.270 0.000 1.137 430 R CA -0.359 55.882 56.100 0.235 0.000 1.020 430 R CB -0.193 30.220 30.300 0.189 0.000 1.110 430 R HN 0.535 nan 8.270 nan 0.000 0.499 431 L N 1.616 122.964 121.223 0.208 0.000 2.331 431 L HA 0.424 4.767 4.340 0.005 0.000 0.268 431 L C 0.309 177.243 176.870 0.107 0.000 1.015 431 L CA -0.983 53.971 54.840 0.189 0.000 0.807 431 L CB 1.404 43.529 42.059 0.110 0.000 1.293 431 L HN 0.409 nan 8.230 nan 0.000 0.451 432 N N -0.272 118.466 118.700 0.065 0.000 2.426 432 N HA 0.357 5.100 4.740 0.005 0.000 0.275 432 N C -0.268 175.133 175.510 -0.181 0.000 1.019 432 N CA -0.309 52.686 53.050 -0.091 0.000 0.941 432 N CB 1.411 39.697 38.487 -0.335 0.000 1.123 432 N HN 0.719 nan 8.380 nan 0.000 0.486 433 G N 2.488 111.116 108.800 -0.287 0.000 2.338 433 G HA2 0.420 4.383 3.960 0.005 0.000 0.295 433 G HA3 0.420 4.383 3.960 0.005 0.000 0.295 433 G C -0.165 174.613 174.900 -0.203 0.000 1.132 433 G CA -0.361 44.449 45.100 -0.484 0.000 0.922 433 G HN 0.388 nan 8.290 nan 0.000 0.427 434 L N 2.314 123.480 121.223 -0.095 0.000 2.365 434 L HA 0.698 5.042 4.340 0.005 0.000 0.267 434 L C 0.675 177.597 176.870 0.086 0.000 1.033 434 L CA -1.160 53.634 54.840 -0.078 0.000 0.802 434 L CB 1.758 43.776 42.059 -0.068 0.000 1.267 434 L HN 0.800 nan 8.230 nan 0.000 0.457 435 H N -1.080 118.078 119.070 0.146 0.000 2.928 435 H HA 0.510 5.069 4.556 0.005 0.000 0.285 435 H C -0.720 174.684 175.328 0.127 0.000 1.438 435 H CA -1.274 54.880 56.048 0.176 0.000 1.176 435 H CB 1.228 31.124 29.762 0.223 0.000 1.864 435 H HN 0.315 nan 8.280 nan 0.000 0.567 436 R N 0.525 121.207 120.500 0.304 0.000 3.092 436 R HA -0.111 4.232 4.340 0.005 0.000 0.245 436 R C -2.613 173.819 176.300 0.220 0.000 0.881 436 R CA 0.453 56.667 56.100 0.190 0.000 0.614 436 R CB -1.871 28.519 30.300 0.149 0.000 1.128 436 R HN 0.508 nan 8.270 nan 0.000 0.483 437 P HA 0.391 nan 4.420 nan 0.000 0.283 437 P C -2.655 174.712 177.300 0.111 0.000 1.278 437 P CA -2.167 61.008 63.100 0.125 0.000 0.834 437 P CB 0.765 32.514 31.700 0.083 0.000 1.150 438 P HA 0.390 nan 4.420 nan 0.000 0.271 438 P C -0.894 176.296 177.300 -0.183 0.000 1.226 438 P CA 0.558 63.631 63.100 -0.045 0.000 0.765 438 P CB 0.113 31.710 31.700 -0.173 0.000 0.835 439 A N 3.246 125.959 122.820 -0.177 0.000 2.540 439 A HA 0.736 5.060 4.320 0.005 0.000 0.291 439 A C -1.714 175.818 177.584 -0.086 0.000 1.083 439 A CA -0.618 51.303 52.037 -0.193 0.000 0.650 439 A CB 0.772 19.654 19.000 -0.198 0.000 1.292 439 A HN 0.423 nan 8.150 nan 0.000 0.435 440 F N -0.207 119.662 119.950 -0.134 0.000 2.563 440 F HA 0.898 5.428 4.527 0.006 0.000 0.316 440 F C -0.572 175.202 175.800 -0.043 0.000 1.076 440 F CA -0.648 57.278 58.000 -0.123 0.000 0.921 440 F CB 1.414 40.349 39.000 -0.108 0.000 1.209 440 F HN 0.964 nan 8.300 nan 0.000 0.462 441 H N 1.728 120.807 119.070 0.015 0.000 2.679 441 H HA 0.754 5.313 4.556 0.005 0.000 0.367 441 H C -1.962 173.401 175.328 0.059 0.000 1.162 441 H CA -2.189 53.789 56.048 -0.116 0.000 1.181 441 H CB 1.487 31.100 29.762 -0.248 0.000 1.693 441 H HN 0.848 nan 8.280 nan 0.000 0.538 442 V N 2.205 122.258 119.914 0.231 0.000 2.407 442 V HA 0.769 4.892 4.120 0.005 0.000 0.291 442 V C -0.593 175.420 176.094 -0.133 0.000 1.018 442 V CA -0.218 62.155 62.300 0.122 0.000 0.842 442 V CB 0.576 32.385 31.823 -0.023 0.000 0.996 442 V HN 1.237 nan 8.190 nan 0.000 0.426 443 A N 7.873 130.652 122.820 -0.068 0.000 2.252 443 A HA 0.735 5.059 4.320 0.005 0.000 0.309 443 A C -0.384 177.288 177.584 0.146 0.000 1.285 443 A CA -0.498 51.501 52.037 -0.064 0.000 0.900 443 A CB 0.228 19.235 19.000 0.010 0.000 1.157 443 A HN 0.920 nan 8.150 nan 0.000 0.536 444 L N 2.862 124.208 121.223 0.205 0.000 2.371 444 L HA 0.503 4.846 4.340 0.005 0.000 0.272 444 L C 1.024 178.258 176.870 0.607 0.000 1.124 444 L CA -0.113 54.916 54.840 0.315 0.000 0.816 444 L CB 1.231 43.389 42.059 0.165 0.000 1.129 444 L HN 0.905 nan 8.230 nan 0.000 0.448 445 T N -1.400 113.544 114.554 0.650 0.000 2.831 445 T HA 0.346 4.699 4.350 0.005 0.000 0.287 445 T C 0.680 175.510 174.700 0.217 0.000 1.070 445 T CA -0.867 61.488 62.100 0.425 0.000 1.010 445 T CB 0.998 69.956 68.868 0.151 0.000 1.264 445 T HN 0.210 nan 8.240 nan 0.000 0.532 446 L N 0.423 121.711 121.223 0.109 0.000 2.263 446 L HA 0.027 4.370 4.340 0.005 0.000 0.216 446 L C 2.708 179.523 176.870 -0.092 0.000 1.111 446 L CA 1.362 56.156 54.840 -0.076 0.000 0.773 446 L CB -1.034 40.814 42.059 -0.351 0.000 0.906 446 L HN 0.592 nan 8.230 nan 0.000 0.439 447 R N -1.118 119.303 120.500 -0.133 0.000 2.189 447 R HA -0.063 4.280 4.340 0.005 0.000 0.218 447 R C 1.488 177.626 176.300 -0.271 0.000 1.074 447 R CA 0.877 56.847 56.100 -0.218 0.000 0.991 447 R CB -0.576 29.554 30.300 -0.283 0.000 0.883 447 R HN 0.555 nan 8.270 nan 0.000 0.457 448 H N -1.387 117.708 119.070 0.042 0.000 2.551 448 H HA 0.069 4.629 4.556 0.006 0.000 0.271 448 H C 1.464 176.809 175.328 0.028 0.000 0.984 448 H CA 0.928 57.004 56.048 0.046 0.000 1.164 448 H CB 0.584 30.382 29.762 0.060 0.000 1.437 448 H HN 0.168 nan 8.280 nan 0.000 0.550 449 T N -2.252 112.351 114.554 0.082 0.000 3.044 449 T HA 0.030 4.383 4.350 0.005 0.000 0.250 449 T C 0.825 175.534 174.700 0.016 0.000 1.081 449 T CA -0.234 61.893 62.100 0.044 0.000 1.040 449 T CB 0.312 69.185 68.868 0.009 0.000 0.962 449 T HN 0.042 nan 8.240 nan 0.000 0.506 450 E N 2.869 123.070 120.200 0.002 0.000 2.425 450 E HA 0.224 4.578 4.350 0.005 0.000 0.258 450 E C -2.446 174.160 176.600 0.010 0.000 1.151 450 E CA -2.129 54.266 56.400 -0.008 0.000 0.958 450 E CB -0.127 29.555 29.700 -0.030 0.000 0.968 450 E HN 0.253 nan 8.360 nan 0.000 0.451 451 P HA 0.052 nan 4.420 nan 0.000 0.263 451 P C 0.555 177.869 177.300 0.024 0.000 1.195 451 P CA 0.906 64.015 63.100 0.015 0.000 0.762 451 P CB 0.319 32.023 31.700 0.008 0.000 0.799 452 G N 1.775 110.601 108.800 0.042 0.000 2.162 452 G HA2 -0.297 3.666 3.960 0.005 0.000 0.260 452 G HA3 -0.297 3.666 3.960 0.005 0.000 0.260 452 G C 0.868 175.822 174.900 0.091 0.000 0.976 452 G CA 0.282 45.418 45.100 0.060 0.000 0.655 452 G HN 0.402 nan 8.290 nan 0.000 0.533 453 V N 0.024 119.997 119.914 0.098 0.000 2.346 453 V HA -0.100 4.024 4.120 0.005 0.000 0.244 453 V C 2.803 179.063 176.094 0.278 0.000 1.037 453 V CA 1.856 64.254 62.300 0.164 0.000 1.029 453 V CB -0.334 31.568 31.823 0.131 0.000 0.663 453 V HN 0.302 nan 8.190 nan 0.000 0.454 454 V N 0.345 120.373 119.914 0.189 0.000 2.490 454 V HA -0.233 3.890 4.120 0.005 0.000 0.250 454 V C 2.265 178.482 176.094 0.205 0.000 1.061 454 V CA 1.964 64.360 62.300 0.159 0.000 1.064 454 V CB -0.660 31.208 31.823 0.075 0.000 0.670 454 V HN 0.561 nan 8.190 nan 0.000 0.461 455 D N -0.040 120.461 120.400 0.168 0.000 2.084 455 D HA -0.168 4.475 4.640 0.005 0.000 0.196 455 D C 2.303 178.711 176.300 0.179 0.000 0.985 455 D CA 1.385 55.472 54.000 0.144 0.000 0.826 455 D CB -0.257 40.605 40.800 0.104 0.000 0.978 455 D HN 0.305 nan 8.370 nan 0.000 0.456 456 R N -0.266 120.372 120.500 0.229 0.000 2.117 456 R HA -0.186 4.157 4.340 0.005 0.000 0.243 456 R C 2.340 178.864 176.300 0.373 0.000 1.143 456 R CA 1.055 57.334 56.100 0.297 0.000 0.968 456 R CB -0.475 30.021 30.300 0.327 0.000 0.863 456 R HN 0.160 nan 8.270 nan 0.000 0.444 457 F N 0.869 120.945 119.950 0.209 0.000 2.075 457 F HA -0.157 4.373 4.527 0.005 0.000 0.297 457 F C 1.776 177.448 175.800 -0.213 0.000 1.113 457 F CA 1.533 59.379 58.000 -0.257 0.000 1.218 457 F CB -0.207 38.535 39.000 -0.430 0.000 0.984 457 F HN -0.026 nan 8.300 nan 0.000 0.472 458 L N -0.082 121.189 121.223 0.079 0.000 2.093 458 L HA -0.165 4.178 4.340 0.005 0.000 0.208 458 L C 2.794 179.616 176.870 -0.080 0.000 1.085 458 L CA 1.015 55.846 54.840 -0.015 0.000 0.755 458 L CB -1.149 40.969 42.059 0.099 0.000 0.904 458 L HN 0.280 nan 8.230 nan 0.000 0.435 459 A N -0.031 122.781 122.820 -0.012 0.000 1.877 459 A HA -0.227 4.096 4.320 0.005 0.000 0.216 459 A C 1.914 179.475 177.584 -0.040 0.000 1.186 459 A CA 1.989 54.026 52.037 -0.000 0.000 0.620 459 A CB -0.511 18.522 19.000 0.055 0.000 0.822 459 A HN 0.336 nan 8.150 nan 0.000 0.443 460 D N -0.393 119.974 120.400 -0.056 0.000 2.264 460 D HA -0.063 4.580 4.640 0.005 0.000 0.208 460 D C 1.809 177.964 176.300 -0.241 0.000 0.966 460 D CA 0.424 54.374 54.000 -0.083 0.000 0.864 460 D CB -0.172 40.657 40.800 0.049 0.000 0.933 460 D HN 0.400 nan 8.370 nan 0.000 0.499 461 L N 0.285 121.276 121.223 -0.385 0.000 2.072 461 L HA -0.159 4.184 4.340 0.005 0.000 0.205 461 L C 2.185 178.939 176.870 -0.193 0.000 1.079 461 L CA 1.102 55.703 54.840 -0.399 0.000 0.752 461 L CB -0.019 41.719 42.059 -0.533 0.000 0.906 461 L HN -0.015 nan 8.230 nan 0.000 0.436 462 Q N -0.172 119.548 119.800 -0.132 0.000 2.020 462 Q HA -0.243 4.100 4.340 0.005 0.000 0.202 462 Q C 1.698 177.665 176.000 -0.055 0.000 0.982 462 Q CA 2.114 57.875 55.803 -0.070 0.000 0.838 462 Q CB -0.049 28.663 28.738 -0.042 0.000 0.899 462 Q HN 0.449 nan 8.270 nan 0.000 0.423 463 D N 0.132 120.500 120.400 -0.053 0.000 2.218 463 D HA -0.135 4.509 4.640 0.005 0.000 0.204 463 D C 1.566 177.841 176.300 -0.042 0.000 0.976 463 D CA 1.264 55.243 54.000 -0.034 0.000 0.853 463 D CB -0.190 40.597 40.800 -0.021 0.000 0.939 463 D HN 0.311 nan 8.370 nan 0.000 0.481 464 A N 0.231 123.007 122.820 -0.073 0.000 1.929 464 A HA -0.056 4.267 4.320 0.005 0.000 0.216 464 A C 2.406 179.959 177.584 -0.052 0.000 1.176 464 A CA 0.766 52.757 52.037 -0.077 0.000 0.628 464 A CB -0.467 18.453 19.000 -0.134 0.000 0.816 464 A HN 0.141 nan 8.150 nan 0.000 0.444 465 V N -0.048 119.836 119.914 -0.049 0.000 2.379 465 V HA -0.188 3.935 4.120 0.005 0.000 0.245 465 V C 3.040 179.131 176.094 -0.004 0.000 1.044 465 V CA 1.724 64.010 62.300 -0.024 0.000 1.036 465 V CB -1.216 30.592 31.823 -0.025 0.000 0.664 465 V HN 0.576 nan 8.190 nan 0.000 0.453 466 A N -0.032 122.784 122.820 -0.005 0.000 1.940 466 A HA -0.324 3.999 4.320 0.005 0.000 0.219 466 A C 2.194 179.801 177.584 0.038 0.000 1.176 466 A CA 2.349 54.394 52.037 0.012 0.000 0.631 466 A CB -0.519 18.485 19.000 0.007 0.000 0.814 466 A HN 0.578 nan 8.150 nan 0.000 0.446 467 Q N -0.397 119.419 119.800 0.026 0.000 2.123 467 Q HA -0.038 4.305 4.340 0.005 0.000 0.199 467 Q C 1.644 177.693 176.000 0.082 0.000 0.966 467 Q CA 1.988 57.815 55.803 0.041 0.000 0.845 467 Q CB -0.371 28.354 28.738 -0.022 0.000 0.907 467 Q HN 0.305 nan 8.270 nan 0.000 0.439 468 V N 0.400 120.343 119.914 0.049 0.000 2.788 468 V HA -0.021 4.102 4.120 0.005 0.000 0.251 468 V C 2.337 178.476 176.094 0.075 0.000 1.068 468 V CA 1.505 63.841 62.300 0.059 0.000 1.090 468 V CB -0.448 31.391 31.823 0.027 0.000 0.710 468 V HN 0.343 nan 8.190 nan 0.000 0.467 469 R N 0.186 120.721 120.500 0.058 0.000 2.153 469 R HA -0.011 4.333 4.340 0.005 0.000 0.218 469 R C 2.155 178.478 176.300 0.037 0.000 1.072 469 R CA 1.187 57.310 56.100 0.038 0.000 0.990 469 R CB -0.131 30.181 30.300 0.019 0.000 0.889 469 R HN 0.493 nan 8.270 nan 0.000 0.452 470 A N -0.097 122.776 122.820 0.089 0.000 2.016 470 A HA -0.062 4.261 4.320 0.005 0.000 0.217 470 A C 0.004 177.474 177.584 -0.190 0.000 1.162 470 A CA 0.944 52.987 52.037 0.010 0.000 0.662 470 A CB -0.006 19.080 19.000 0.144 0.000 0.812 470 A HN 0.400 nan 8.150 nan 0.000 0.450 471 H N -1.912 117.159 119.070 0.001 0.000 2.429 471 H HA 0.324 4.883 4.556 0.006 0.000 0.231 471 H C -2.433 172.899 175.328 0.007 0.000 1.416 471 H CA -1.896 54.155 56.048 0.004 0.000 1.443 471 H CB 0.263 30.027 29.762 0.004 0.000 1.591 471 H HN 0.157 nan 8.280 nan 0.000 0.507 472 P HA -0.156 nan 4.420 nan 0.000 0.226 472 P C 1.356 178.694 177.300 0.063 0.000 1.146 472 P CA 1.018 64.154 63.100 0.060 0.000 0.773 472 P CB 0.557 32.275 31.700 0.031 0.000 0.772 473 E N -0.285 119.959 120.200 0.075 0.000 2.371 473 E HA -0.023 4.330 4.350 0.005 0.000 0.194 473 E C 0.761 177.402 176.600 0.069 0.000 1.012 473 E CA 0.213 56.652 56.400 0.064 0.000 0.860 473 E CB -0.357 29.378 29.700 0.058 0.000 0.811 473 E HN 0.042 nan 8.360 nan 0.000 0.502 474 K N 0.384 120.835 120.400 0.085 0.000 2.412 474 K HA 0.270 4.593 4.320 0.005 0.000 0.281 474 K C -1.159 175.470 176.600 0.048 0.000 1.027 474 K CA 0.467 56.788 56.287 0.056 0.000 0.989 474 K CB 0.555 33.074 32.500 0.032 0.000 0.935 474 K HN 0.067 nan 8.250 nan 0.000 0.475 475 A N 3.484 126.326 122.820 0.038 0.000 2.872 475 A HA 0.235 4.558 4.320 0.005 0.000 0.305 475 A C -0.446 177.154 177.584 0.027 0.000 1.171 475 A CA -0.755 51.308 52.037 0.044 0.000 0.782 475 A CB 0.585 19.617 19.000 0.053 0.000 1.329 475 A HN 0.753 nan 8.150 nan 0.000 0.432 476 T N -1.231 113.336 114.554 0.021 0.000 2.948 476 T HA 0.802 5.155 4.350 0.005 0.000 0.285 476 T C 1.111 175.818 174.700 0.013 0.000 1.019 476 T CA 0.584 62.689 62.100 0.008 0.000 1.013 476 T CB 1.431 70.295 68.868 -0.007 0.000 1.117 476 T HN 2.335 nan 8.240 nan 0.000 0.533 477 G N 1.570 110.371 108.800 0.002 0.000 2.634 477 G HA2 -0.302 3.662 3.960 0.005 0.000 0.318 477 G HA3 -0.302 3.662 3.960 0.005 0.000 0.318 477 G C 0.939 175.838 174.900 -0.003 0.000 1.207 477 G CA 0.680 45.780 45.100 0.001 0.000 0.987 477 G HN 0.746 nan 8.290 nan 0.000 0.547 478 M N 1.536 121.149 119.600 0.021 0.000 2.514 478 M HA 0.250 4.734 4.480 0.005 0.000 0.258 478 M C 2.990 179.327 176.300 0.060 0.000 1.119 478 M CA 1.609 56.913 55.300 0.007 0.000 1.111 478 M CB -1.200 31.445 32.600 0.075 0.000 1.390 478 M HN 0.806 nan 8.290 nan 0.000 0.475 479 A N 1.778 124.660 122.820 0.103 0.000 1.884 479 A HA -0.153 4.170 4.320 0.005 0.000 0.219 479 A C -0.401 177.214 177.584 0.051 0.000 1.197 479 A CA 1.840 53.958 52.037 0.135 0.000 0.637 479 A CB -2.107 16.971 19.000 0.131 0.000 0.827 479 A HN 0.305 nan 8.150 nan 0.000 0.450 480 P HA -0.063 nan 4.420 nan 0.000 0.218 480 P C 1.553 178.807 177.300 -0.077 0.000 1.149 480 P CA 1.139 64.230 63.100 -0.014 0.000 0.817 480 P CB -0.119 31.573 31.700 -0.012 0.000 0.785 481 V N -1.529 118.307 119.914 -0.131 0.000 2.270 481 V HA -0.248 3.875 4.120 0.005 0.000 0.245 481 V C 2.140 178.055 176.094 -0.299 0.000 1.043 481 V CA 1.740 63.902 62.300 -0.230 0.000 1.014 481 V CB -1.576 30.049 31.823 -0.329 0.000 0.645 481 V HN 0.001 nan 8.190 nan 0.000 0.447 482 Y N 1.588 121.690 120.300 -0.331 0.000 2.315 482 Y HA -0.122 4.432 4.550 0.005 0.000 0.288 482 Y C 2.451 177.923 175.900 -0.712 0.000 1.154 482 Y CA 1.456 59.219 58.100 -0.562 0.000 1.229 482 Y CB -0.979 36.989 38.460 -0.819 0.000 0.980 482 Y HN 0.276 nan 8.280 nan 0.000 0.540 483 G N -1.210 107.345 108.800 -0.410 0.000 2.408 483 G HA2 -0.153 3.810 3.960 0.005 0.000 0.215 483 G HA3 -0.153 3.810 3.960 0.005 0.000 0.215 483 G C 1.654 176.537 174.900 -0.028 0.000 1.156 483 G CA 0.524 45.532 45.100 -0.154 0.000 0.793 483 G HN 0.275 nan 8.290 nan 0.000 0.535 484 M N 0.892 120.457 119.600 -0.057 0.000 2.132 484 M HA 0.040 4.523 4.480 0.005 0.000 0.263 484 M C 3.045 179.328 176.300 -0.029 0.000 1.065 484 M CA 1.278 56.557 55.300 -0.035 0.000 1.122 484 M CB -0.213 32.357 32.600 -0.050 0.000 1.365 484 M HN 0.302 nan 8.290 nan 0.000 0.411 485 A N 0.558 123.352 122.820 -0.044 0.000 1.978 485 A HA -0.103 4.220 4.320 0.005 0.000 0.220 485 A C 2.354 179.967 177.584 0.048 0.000 1.170 485 A CA 1.962 54.002 52.037 0.005 0.000 0.636 485 A CB -0.863 18.141 19.000 0.008 0.000 0.810 485 A HN 0.513 nan 8.150 nan 0.000 0.448 486 A N -0.383 122.480 122.820 0.072 0.000 1.902 486 A HA 0.177 4.500 4.320 0.005 0.000 0.217 486 A C 2.433 179.976 177.584 -0.068 0.000 1.181 486 A CA 2.110 54.146 52.037 -0.001 0.000 0.623 486 A CB -0.817 18.284 19.000 0.169 0.000 0.818 486 A HN 1.067 nan 8.150 nan 0.000 0.443 487 A N -0.653 122.160 122.820 -0.012 0.000 2.030 487 A HA 0.586 4.909 4.320 0.005 0.000 0.215 487 A C 1.518 179.088 177.584 -0.023 0.000 1.164 487 A CA 0.825 52.854 52.037 -0.013 0.000 0.697 487 A CB -0.852 18.154 19.000 0.010 0.000 0.827 487 A HN 1.032 nan 8.150 nan 0.000 0.457 488 A N 0.892 123.698 122.820 -0.023 0.000 2.448 488 A HA 0.481 4.805 4.320 0.005 0.000 0.239 488 A C -2.343 175.228 177.584 -0.021 0.000 1.080 488 A CA -0.727 51.299 52.037 -0.019 0.000 0.779 488 A CB -0.529 18.461 19.000 -0.017 0.000 1.026 488 A HN 0.280 nan 8.150 nan 0.000 0.499 489 P HA 0.314 nan 4.420 nan 0.000 0.284 489 P C -2.158 175.139 177.300 -0.005 0.000 1.253 489 P CA -1.590 61.505 63.100 -0.010 0.000 0.800 489 P CB 0.361 32.059 31.700 -0.004 0.000 0.961 490 P HA -0.269 nan 4.420 nan 0.000 0.218 490 P C 1.353 178.660 177.300 0.011 0.000 1.165 490 P CA 1.689 64.794 63.100 0.008 0.000 0.922 490 P CB -0.052 31.654 31.700 0.010 0.000 0.794 491 E N -1.204 119.002 120.200 0.010 0.000 2.338 491 E HA -0.101 4.252 4.350 0.005 0.000 0.197 491 E C 1.758 178.364 176.600 0.011 0.000 1.007 491 E CA 0.409 56.816 56.400 0.012 0.000 0.849 491 E CB -0.624 29.082 29.700 0.011 0.000 0.774 491 E HN 0.225 nan 8.360 nan 0.000 0.506 492 L N 0.034 121.261 121.223 0.007 0.000 2.127 492 L HA -0.069 4.274 4.340 0.005 0.000 0.203 492 L C 2.135 179.008 176.870 0.005 0.000 1.080 492 L CA 0.772 55.615 54.840 0.004 0.000 0.768 492 L CB -0.433 41.626 42.059 -0.000 0.000 0.924 492 L HN -0.047 nan 8.230 nan 0.000 0.444 493 V N 0.390 120.306 119.914 0.004 0.000 2.287 493 V HA -0.264 3.860 4.120 0.005 0.000 0.248 493 V C 2.768 178.871 176.094 0.014 0.000 1.053 493 V CA 1.718 64.021 62.300 0.004 0.000 1.027 493 V CB -0.913 30.918 31.823 0.013 0.000 0.646 493 V HN 0.473 nan 8.190 nan 0.000 0.447 494 R N -0.136 120.376 120.500 0.020 0.000 2.139 494 R HA -0.231 4.113 4.340 0.005 0.000 0.243 494 R C 2.256 178.574 176.300 0.031 0.000 1.145 494 R CA 2.058 58.175 56.100 0.028 0.000 0.976 494 R CB -0.178 30.138 30.300 0.027 0.000 0.866 494 R HN 0.644 nan 8.270 nan 0.000 0.449 495 Q N -0.879 118.936 119.800 0.025 0.000 2.204 495 Q HA -0.018 4.325 4.340 0.005 0.000 0.198 495 Q C 2.124 178.144 176.000 0.035 0.000 0.946 495 Q CA 1.039 56.858 55.803 0.027 0.000 0.859 495 Q CB 0.328 29.078 28.738 0.020 0.000 0.946 495 Q HN 0.151 nan 8.270 nan 0.000 0.474 496 V N 0.764 120.694 119.914 0.027 0.000 2.453 496 V HA -0.205 3.919 4.120 0.005 0.000 0.247 496 V C 2.047 178.180 176.094 0.064 0.000 1.048 496 V CA 1.050 63.368 62.300 0.031 0.000 1.049 496 V CB -0.367 31.456 31.823 0.001 0.000 0.672 496 V HN 0.275 nan 8.190 nan 0.000 0.457 497 L N 0.282 121.536 121.223 0.052 0.000 2.093 497 L HA -0.115 4.228 4.340 0.005 0.000 0.208 497 L C 2.591 179.555 176.870 0.156 0.000 1.085 497 L CA 2.126 57.023 54.840 0.095 0.000 0.755 497 L CB -1.457 40.630 42.059 0.047 0.000 0.904 497 L HN 0.341 nan 8.230 nan 0.000 0.435 498 T N -0.941 113.674 114.554 0.102 0.000 2.759 498 T HA -0.152 4.201 4.350 0.005 0.000 0.269 498 T C 1.698 176.455 174.700 0.096 0.000 1.042 498 T CA 1.305 63.460 62.100 0.091 0.000 1.140 498 T CB -0.530 68.373 68.868 0.058 0.000 0.864 498 T HN 0.542 nan 8.240 nan 0.000 0.455 499 G N -0.051 108.809 108.800 0.100 0.000 2.421 499 G HA2 -0.092 3.871 3.960 0.005 0.000 0.217 499 G HA3 -0.092 3.871 3.960 0.005 0.000 0.217 499 G C 1.296 176.266 174.900 0.116 0.000 1.143 499 G CA 0.050 45.203 45.100 0.088 0.000 0.784 499 G HN 0.491 nan 8.290 nan 0.000 0.541 500 F N 1.491 121.447 119.950 0.010 0.000 2.163 500 F HA 0.114 4.645 4.527 0.006 0.000 0.297 500 F C 2.364 178.182 175.800 0.029 0.000 1.094 500 F CA 0.905 58.908 58.000 0.005 0.000 1.290 500 F CB 0.001 38.994 39.000 -0.011 0.000 1.017 500 F HN 0.075 nan 8.300 nan 0.000 0.483 501 I N -0.074 120.563 120.570 0.111 0.000 2.614 501 I HA -0.213 3.960 4.170 0.005 0.000 0.258 501 I C 1.522 177.690 176.117 0.086 0.000 1.189 501 I CA 0.982 62.326 61.300 0.073 0.000 1.462 501 I CB -0.583 37.515 38.000 0.164 0.000 1.092 501 I HN 0.070 nan 8.210 nan 0.000 0.442 502 D N 0.852 121.283 120.400 0.051 0.000 2.194 502 D HA -0.096 4.547 4.640 0.005 0.000 0.204 502 D C 2.188 178.496 176.300 0.013 0.000 0.964 502 D CA 0.711 54.746 54.000 0.059 0.000 0.846 502 D CB -0.089 40.733 40.800 0.037 0.000 0.962 502 D HN 0.201 nan 8.370 nan 0.000 0.490 503 L N 0.631 121.800 121.223 -0.089 0.000 2.141 503 L HA -0.087 4.256 4.340 0.005 0.000 0.209 503 L C 1.822 178.566 176.870 -0.211 0.000 1.094 503 L CA 1.124 55.871 54.840 -0.154 0.000 0.763 503 L CB -0.535 41.397 42.059 -0.213 0.000 0.908 503 L HN 0.070 nan 8.230 nan 0.000 0.437 504 L N -0.885 120.156 121.223 -0.304 0.000 2.191 504 L HA -0.233 4.110 4.340 0.005 0.000 0.212 504 L C 1.684 178.369 176.870 -0.309 0.000 1.103 504 L CA 1.224 55.855 54.840 -0.348 0.000 0.769 504 L CB -0.507 41.303 42.059 -0.414 0.000 0.908 504 L HN 0.294 nan 8.230 nan 0.000 0.438 505 Y N -0.369 119.877 120.300 -0.091 0.000 2.524 505 Y HA 0.176 4.729 4.550 0.005 0.000 0.266 505 Y C 0.777 176.662 175.900 -0.024 0.000 1.180 505 Y CA -0.477 57.597 58.100 -0.043 0.000 1.244 505 Y CB 0.210 38.651 38.460 -0.032 0.000 1.125 505 Y HN 0.128 nan 8.280 nan 0.000 0.524 506 E N 0.392 120.629 120.200 0.062 0.000 2.331 506 E HA 0.393 4.746 4.350 0.005 0.000 0.272 506 E C -0.943 175.692 176.600 0.058 0.000 1.036 506 E CA -0.425 56.008 56.400 0.054 0.000 0.864 506 E CB 1.839 31.547 29.700 0.014 0.000 1.035 506 E HN -0.172 nan 8.360 nan 0.000 0.408 507 V N 3.249 123.215 119.914 0.088 0.000 2.444 507 V HA 0.158 4.281 4.120 0.005 0.000 0.294 507 V C -0.398 175.784 176.094 0.147 0.000 1.022 507 V CA -0.742 61.620 62.300 0.104 0.000 0.850 507 V CB 1.270 33.149 31.823 0.093 0.000 0.992 507 V HN 0.640 nan 8.190 nan 0.000 0.426 508 H N 0.000 119.080 119.070 0.017 0.000 2.539 508 H HA 0.000 4.560 4.556 0.006 0.000 0.296 508 H CA 0.000 56.053 56.048 0.008 0.000 1.023 508 H CB 0.000 29.765 29.762 0.005 0.000 1.292 508 H HN 0.000 nan 8.280 nan 0.000 0.496