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 2xts_1_C DATA FIRST_RESID 42 DATA SEQUENCE GTPDPLITEI QPWASEFGEA VDAHPYGLPI HFESHVKRQY VEWLTESPVS DATA SEQUENCE SINFTPIHAL EGTITPQGCA FERHHSGAIE LSKQDYRLMI NGLVEKPLVF DATA SEQUENCE TFEDLLRFPR TTTTAFCECA ANGGMEWGGA QLEGCQYTQG MIHNMEYVGV DATA SEQUENCE PLSVLLAEAG VKPEGKWLYA EGADASSNGR SFPMEKVMDD VMLAFFANGE DATA SEQUENCE ALRKEHGYPA RLVVPGWEGN MWVKWVRRLG IYDKAVESRE ETSKYTDLMP DATA SEQUENCE DGRARKWTWV MDAKSVITSP SPQVPIRHGK GPLVISGLAW SGNGRITRVD DATA SEQUENCE VSLDGGKNWT TARITGQALP KALTRFHLDI DWDGSEMLLQ SRAVDETGYV DATA SEQUENCE QPTKDALRAI RGRNNVYHNN GIQTWWVKAD GEVENVEIA 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 42 G C 0.000 174.900 174.900 -0.000 0.000 0.946 42 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 43 T N 2.801 117.355 114.554 0.001 0.000 2.744 43 T HA 0.581 4.931 4.350 0.000 0.000 0.291 43 T C -1.970 172.731 174.700 0.001 0.000 0.957 43 T CA -0.474 61.626 62.100 0.001 0.000 1.002 43 T CB 1.164 70.033 68.868 0.001 0.000 0.919 43 T HN 0.418 nan 8.240 nan 0.000 0.468 44 P HA 0.179 nan 4.420 nan 0.000 0.268 44 P C -0.404 176.898 177.300 0.003 0.000 1.205 44 P CA -0.467 62.634 63.100 0.001 0.000 0.771 44 P CB 0.468 32.167 31.700 -0.001 0.000 0.858 45 D N 3.065 123.469 120.400 0.006 0.000 2.317 45 D HA 0.055 4.695 4.640 0.000 0.000 0.252 45 D C -1.439 174.866 176.300 0.009 0.000 1.174 45 D CA -2.081 51.926 54.000 0.010 0.000 0.866 45 D CB 0.936 41.745 40.800 0.016 0.000 1.127 45 D HN 0.158 nan 8.370 nan 0.000 0.467 46 P HA -0.073 nan 4.420 nan 0.000 0.226 46 P C 1.725 179.024 177.300 -0.001 0.000 1.153 46 P CA 0.395 63.493 63.100 -0.002 0.000 0.777 46 P CB 0.418 32.116 31.700 -0.002 0.000 0.794 47 L N -1.281 119.957 121.223 0.025 0.000 2.456 47 L HA -0.066 4.274 4.340 0.000 0.000 0.224 47 L C 2.323 179.221 176.870 0.046 0.000 1.148 47 L CA 1.035 55.908 54.840 0.056 0.000 0.825 47 L CB -0.378 41.744 42.059 0.104 0.000 0.937 47 L HN -0.064 nan 8.230 nan 0.000 0.450 48 I N -1.952 118.631 120.570 0.023 0.000 3.194 48 I HA -0.101 4.069 4.170 0.000 0.000 0.271 48 I C 2.424 178.535 176.117 -0.010 0.000 1.150 48 I CA 0.955 62.264 61.300 0.015 0.000 1.440 48 I CB -0.120 37.892 38.000 0.019 0.000 1.276 48 I HN 0.173 nan 8.210 nan 0.000 0.457 49 T N -1.682 112.865 114.554 -0.013 0.000 3.023 49 T HA 0.072 4.422 4.350 0.000 0.000 0.266 49 T C 0.669 175.347 174.700 -0.036 0.000 1.093 49 T CA 0.419 62.507 62.100 -0.020 0.000 1.129 49 T CB -0.314 68.545 68.868 -0.014 0.000 0.899 49 T HN 0.207 nan 8.240 nan 0.000 0.491 50 E N 0.756 120.927 120.200 -0.049 0.000 2.191 50 E HA 0.504 4.854 4.350 0.000 0.000 0.278 50 E C -0.718 175.810 176.600 -0.120 0.000 0.972 50 E CA -0.717 55.638 56.400 -0.074 0.000 0.804 50 E CB 1.701 31.360 29.700 -0.069 0.000 1.110 50 E HN 0.371 nan 8.360 nan 0.000 0.394 51 I N 3.600 124.090 120.570 -0.133 0.000 2.533 51 I HA -0.061 4.109 4.170 0.000 0.000 0.284 51 I C 0.571 176.508 176.117 -0.300 0.000 1.109 51 I CA 0.013 61.199 61.300 -0.190 0.000 1.412 51 I CB 0.220 38.133 38.000 -0.146 0.000 1.396 51 I HN 0.266 nan 8.210 nan 0.000 0.543 52 Q N 7.813 127.304 119.800 -0.515 0.000 2.205 52 Q HA 0.296 4.636 4.340 0.000 0.000 0.249 52 Q C -1.704 173.833 176.000 -0.771 0.000 0.948 52 Q CA -1.967 53.310 55.803 -0.877 0.000 0.895 52 Q CB 0.738 28.404 28.738 -1.785 0.000 1.249 52 Q HN 0.298 nan 8.270 nan 0.000 0.458 53 P HA -0.135 nan 4.420 nan 0.000 0.217 53 P C 0.902 178.142 177.300 -0.099 0.000 1.150 53 P CA 1.346 64.317 63.100 -0.215 0.000 0.832 53 P CB -0.123 31.556 31.700 -0.035 0.000 0.787 54 W N -0.446 120.873 121.300 0.030 0.000 2.611 54 W HA 0.212 4.873 4.660 0.000 0.000 0.251 54 W C 1.365 177.904 176.519 0.034 0.000 1.265 54 W CA 0.705 58.075 57.345 0.042 0.000 1.295 54 W CB -1.565 27.927 29.460 0.052 0.000 1.129 54 W HN -0.132 nan 8.180 nan 0.000 0.630 55 A N -0.188 122.547 122.820 -0.142 0.000 2.423 55 A HA 0.391 4.712 4.320 0.000 0.000 0.246 55 A C 1.708 179.255 177.584 -0.063 0.000 1.278 55 A CA 0.719 52.721 52.037 -0.059 0.000 0.903 55 A CB -0.239 18.672 19.000 -0.148 0.000 0.997 55 A HN 0.275 nan 8.150 nan 0.000 0.510 56 S N -1.031 114.627 115.700 -0.071 0.000 3.448 56 S HA 0.187 4.657 4.470 0.000 0.000 0.254 56 S C 0.479 175.015 174.600 -0.106 0.000 1.102 56 S CA -0.011 58.137 58.200 -0.086 0.000 0.797 56 S CB 0.080 63.209 63.200 -0.117 0.000 0.891 56 S HN 0.535 nan 8.310 nan 0.000 0.474 57 E N 0.353 120.498 120.200 -0.093 0.000 2.322 57 E HA 0.383 4.733 4.350 0.000 0.000 0.257 57 E C -1.059 175.525 176.600 -0.026 0.000 1.155 57 E CA -0.686 55.621 56.400 -0.155 0.000 0.936 57 E CB 0.360 30.015 29.700 -0.076 0.000 1.130 57 E HN 0.239 nan 8.360 nan 0.000 0.465 58 F N 0.679 120.661 119.950 0.053 0.000 2.418 58 F HA 0.275 4.803 4.527 0.000 0.000 0.341 58 F C 1.183 177.030 175.800 0.078 0.000 1.120 58 F CA -0.340 57.695 58.000 0.058 0.000 1.232 58 F CB 0.256 39.281 39.000 0.042 0.000 1.175 58 F HN 0.410 nan 8.300 nan 0.000 0.569 59 G N 1.239 110.216 108.800 0.294 0.000 2.508 59 G HA2 0.269 4.229 3.960 0.000 0.000 0.278 59 G HA3 0.269 4.229 3.960 0.000 0.000 0.278 59 G C -0.529 174.457 174.900 0.144 0.000 1.389 59 G CA -0.701 44.516 45.100 0.195 0.000 1.050 59 G HN 0.587 nan 8.290 nan 0.000 0.522 60 E N -0.528 119.736 120.200 0.107 0.000 2.390 60 E HA 0.411 4.761 4.350 0.000 0.000 0.261 60 E C 0.473 177.083 176.600 0.016 0.000 1.076 60 E CA -0.276 56.165 56.400 0.067 0.000 0.905 60 E CB 1.097 30.856 29.700 0.099 0.000 0.984 60 E HN 0.523 nan 8.360 nan 0.000 0.427 61 A N 1.279 124.080 122.820 -0.031 0.000 2.313 61 A HA 0.115 4.435 4.320 0.000 0.000 0.261 61 A C 1.173 178.728 177.584 -0.048 0.000 1.090 61 A CA -0.316 51.681 52.037 -0.067 0.000 0.807 61 A CB 0.407 19.352 19.000 -0.090 0.000 1.055 61 A HN 0.572 nan 8.150 nan 0.000 0.492 62 V N -1.422 118.463 119.914 -0.049 0.000 3.305 62 V HA -0.036 4.084 4.120 0.000 0.000 0.269 62 V C 0.828 176.899 176.094 -0.038 0.000 1.157 62 V CA 1.939 64.220 62.300 -0.032 0.000 1.157 62 V CB -0.926 30.879 31.823 -0.031 0.000 0.772 62 V HN 0.828 nan 8.190 nan 0.000 0.498 63 D N 0.202 120.567 120.400 -0.060 0.000 2.368 63 D HA 0.301 4.941 4.640 0.000 0.000 0.218 63 D C 1.598 177.830 176.300 -0.112 0.000 1.112 63 D CA 0.668 54.629 54.000 -0.065 0.000 0.834 63 D CB 0.684 41.451 40.800 -0.056 0.000 0.953 63 D HN 0.475 nan 8.370 nan 0.000 0.505 64 A N 0.209 122.923 122.820 -0.176 0.000 1.929 64 A HA -0.059 4.261 4.320 0.000 0.000 0.216 64 A C 0.612 177.820 177.584 -0.626 0.000 1.176 64 A CA 0.715 52.503 52.037 -0.416 0.000 0.628 64 A CB -0.296 18.410 19.000 -0.489 0.000 0.816 64 A HN 0.339 nan 8.150 nan 0.000 0.444 65 H N -1.294 117.776 119.070 0.001 0.000 2.917 65 H HA 0.263 4.819 4.556 0.000 0.000 0.279 65 H C -2.077 173.257 175.328 0.010 0.000 1.211 65 H CA -1.397 54.657 56.048 0.009 0.000 1.534 65 H CB 0.771 30.535 29.762 0.003 0.000 1.581 65 H HN 0.206 nan 8.280 nan 0.000 0.510 66 P HA -0.117 nan 4.420 nan 0.000 0.218 66 P C -0.218 177.158 177.300 0.127 0.000 1.149 66 P CA 1.177 64.331 63.100 0.091 0.000 0.817 66 P CB 0.365 32.114 31.700 0.082 0.000 0.785 67 Y N -0.230 120.102 120.300 0.054 0.000 2.349 67 Y HA 0.574 5.124 4.550 0.000 0.000 0.324 67 Y C 0.383 176.301 175.900 0.030 0.000 1.005 67 Y CA -1.019 57.100 58.100 0.033 0.000 1.240 67 Y CB 0.934 39.403 38.460 0.015 0.000 1.117 67 Y HN -0.164 nan 8.280 nan 0.000 0.463 68 G N 4.705 113.454 108.800 -0.085 0.000 2.504 68 G HA2 0.563 4.523 3.960 0.000 0.000 0.288 68 G HA3 0.563 4.523 3.960 0.000 0.000 0.288 68 G C -1.194 173.695 174.900 -0.018 0.000 1.182 68 G CA -0.605 44.463 45.100 -0.054 0.000 0.894 68 G HN 0.622 nan 8.290 nan 0.000 0.521 69 L N -0.013 121.173 121.223 -0.062 0.000 2.279 69 L HA 0.423 4.764 4.340 0.000 0.000 0.262 69 L C -1.811 175.013 176.870 -0.077 0.000 1.019 69 L CA -1.778 53.038 54.840 -0.039 0.000 0.823 69 L CB 1.962 44.002 42.059 -0.032 0.000 1.358 69 L HN 0.344 nan 8.230 nan 0.000 0.432 70 P HA 0.133 nan 4.420 nan 0.000 0.268 70 P C -0.320 176.933 177.300 -0.079 0.000 1.208 70 P CA -0.207 62.852 63.100 -0.068 0.000 0.777 70 P CB 0.510 32.172 31.700 -0.063 0.000 0.875 71 I N 1.889 122.410 120.570 -0.082 0.000 2.948 71 I HA -0.128 4.042 4.170 0.000 0.000 0.290 71 I C 1.939 177.961 176.117 -0.158 0.000 1.226 71 I CA -0.045 61.184 61.300 -0.119 0.000 1.413 71 I CB 0.584 38.533 38.000 -0.085 0.000 1.352 71 I HN 0.624 nan 8.210 nan 0.000 0.597 72 H N 4.514 123.425 119.070 -0.265 0.000 2.491 72 H HA -0.135 4.421 4.556 0.000 0.000 0.290 72 H C 1.142 176.369 175.328 -0.169 0.000 1.050 72 H CA 1.409 57.307 56.048 -0.250 0.000 1.309 72 H CB -0.532 29.043 29.762 -0.311 0.000 1.392 72 H HN 0.574 nan 8.280 nan 0.000 0.554 73 F N 1.347 121.025 119.950 -0.453 0.000 2.451 73 F HA -0.001 4.526 4.527 0.000 0.000 0.299 73 F C 1.437 177.234 175.800 -0.006 0.000 1.101 73 F CA 0.706 58.574 58.000 -0.221 0.000 1.436 73 F CB -0.029 38.814 39.000 -0.263 0.000 1.074 73 F HN 0.273 nan 8.300 nan 0.000 0.553 74 E N -0.106 120.142 120.200 0.080 0.000 2.423 74 E HA 0.059 4.409 4.350 0.000 0.000 0.198 74 E C 1.827 178.317 176.600 -0.184 0.000 1.038 74 E CA 0.386 56.744 56.400 -0.071 0.000 1.011 74 E CB -0.260 29.377 29.700 -0.106 0.000 1.118 74 E HN 0.365 nan 8.360 nan 0.000 0.451 75 S N 0.854 116.564 115.700 0.018 0.000 2.442 75 S HA -0.180 4.290 4.470 0.000 0.000 0.236 75 S C 1.781 176.399 174.600 0.029 0.000 1.007 75 S CA 0.931 59.151 58.200 0.033 0.000 0.965 75 S CB -0.644 62.618 63.200 0.102 0.000 0.773 75 S HN 0.479 nan 8.310 nan 0.000 0.504 76 H N 0.709 119.820 119.070 0.069 0.000 2.546 76 H HA 0.192 4.748 4.556 0.000 0.000 0.277 76 H C 0.289 175.675 175.328 0.096 0.000 1.004 76 H CA 0.467 56.571 56.048 0.094 0.000 1.231 76 H CB -0.787 29.039 29.762 0.107 0.000 1.382 76 H HN 0.340 nan 8.280 nan 0.000 0.580 77 V N 3.999 123.671 119.914 -0.404 0.000 2.222 77 V HA 0.173 4.293 4.120 0.000 0.000 0.253 77 V C 0.229 176.271 176.094 -0.088 0.000 1.210 77 V CA -0.193 61.954 62.300 -0.254 0.000 1.079 77 V CB -0.582 31.027 31.823 -0.357 0.000 1.265 77 V HN 0.503 nan 8.190 nan 0.000 0.494 78 K N 2.864 123.273 120.400 0.014 0.000 2.548 78 K HA 0.673 4.993 4.320 0.000 0.000 0.282 78 K C -0.907 175.751 176.600 0.098 0.000 1.006 78 K CA -1.298 55.019 56.287 0.050 0.000 0.892 78 K CB 2.001 34.536 32.500 0.058 0.000 1.499 78 K HN 0.168 nan 8.250 nan 0.000 0.433 79 R N 1.409 121.975 120.500 0.110 0.000 2.389 79 R HA 0.151 4.492 4.340 0.000 0.000 0.295 79 R C -0.259 176.155 176.300 0.190 0.000 1.075 79 R CA -0.473 55.719 56.100 0.152 0.000 1.005 79 R CB 0.673 31.058 30.300 0.142 0.000 0.987 79 R HN 0.443 nan 8.270 nan 0.000 0.452 80 Q N 2.084 122.035 119.800 0.252 0.000 2.257 80 Q HA 0.262 4.602 4.340 0.000 0.000 0.262 80 Q C -1.234 175.066 176.000 0.501 0.000 0.997 80 Q CA -0.687 55.314 55.803 0.331 0.000 0.873 80 Q CB 2.194 31.118 28.738 0.310 0.000 1.312 80 Q HN 0.503 nan 8.270 nan 0.000 0.450 81 Y N 0.121 120.598 120.300 0.295 0.000 2.391 81 Y HA 0.419 4.969 4.550 0.000 0.000 0.341 81 Y C -1.279 174.753 175.900 0.221 0.000 0.965 81 Y CA -0.982 57.277 58.100 0.264 0.000 1.067 81 Y CB 1.352 39.904 38.460 0.154 0.000 1.199 81 Y HN 0.285 nan 8.280 nan 0.000 0.450 82 V N 7.572 127.347 119.914 -0.230 0.000 2.293 82 V HA 0.153 4.274 4.120 0.000 0.000 0.275 82 V C 0.991 176.614 176.094 -0.784 0.000 1.021 82 V CA -0.346 61.699 62.300 -0.425 0.000 0.815 82 V CB 0.992 32.591 31.823 -0.373 0.000 1.025 82 V HN 0.987 nan 8.190 nan 0.000 0.448 83 E N 5.388 125.131 120.200 -0.762 0.000 2.085 83 E HA -0.214 4.136 4.350 0.000 0.000 0.194 83 E C 1.816 178.300 176.600 -0.193 0.000 0.994 83 E CA 2.330 58.380 56.400 -0.583 0.000 0.801 83 E CB 0.072 29.671 29.700 -0.168 0.000 0.743 83 E HN 0.887 nan 8.360 nan 0.000 0.453 84 W N 0.551 121.767 121.300 -0.140 0.000 2.525 84 W HA -0.052 4.608 4.660 0.000 0.000 0.259 84 W C 1.112 177.618 176.519 -0.022 0.000 1.253 84 W CA 0.105 57.415 57.345 -0.057 0.000 1.262 84 W CB -0.538 28.891 29.460 -0.051 0.000 1.122 84 W HN 0.071 nan 8.180 nan 0.000 0.607 85 L N 1.817 122.742 121.223 -0.496 0.000 2.201 85 L HA -0.044 4.296 4.340 0.000 0.000 0.212 85 L C 1.418 178.235 176.870 -0.089 0.000 1.105 85 L CA 1.776 56.348 54.840 -0.447 0.000 0.775 85 L CB -0.857 40.919 42.059 -0.473 0.000 0.913 85 L HN -0.021 nan 8.230 nan 0.000 0.440 86 T N -5.591 108.954 114.554 -0.015 0.000 2.838 86 T HA 0.303 4.653 4.350 0.000 0.000 0.292 86 T C 0.344 175.100 174.700 0.094 0.000 1.113 86 T CA -0.801 61.332 62.100 0.056 0.000 1.008 86 T CB 1.814 70.723 68.868 0.068 0.000 1.259 86 T HN 0.020 nan 8.240 nan 0.000 0.520 87 E N 0.270 120.528 120.200 0.097 0.000 2.318 87 E HA 0.240 4.590 4.350 0.000 0.000 0.193 87 E C 0.572 177.235 176.600 0.105 0.000 0.998 87 E CA 0.079 56.538 56.400 0.098 0.000 0.859 87 E CB 0.352 30.103 29.700 0.086 0.000 0.812 87 E HN 0.531 nan 8.360 nan 0.000 0.492 88 S N 0.154 115.921 115.700 0.112 0.000 2.540 88 S HA 0.240 4.711 4.470 0.000 0.000 0.275 88 S C -2.373 172.305 174.600 0.130 0.000 1.123 88 S CA -1.667 56.599 58.200 0.111 0.000 0.907 88 S CB 1.448 64.701 63.200 0.089 0.000 1.081 88 S HN -0.211 nan 8.310 nan 0.000 0.476 89 P HA 0.048 nan 4.420 nan 0.000 0.237 89 P C 1.228 178.551 177.300 0.039 0.000 1.178 89 P CA 0.627 63.770 63.100 0.072 0.000 0.766 89 P CB -0.211 31.472 31.700 -0.028 0.000 0.876 90 V N -4.052 115.901 119.914 0.065 0.000 3.506 90 V HA 0.238 4.358 4.120 0.000 0.000 0.263 90 V C 1.108 177.273 176.094 0.119 0.000 1.203 90 V CA 0.465 62.817 62.300 0.087 0.000 1.133 90 V CB -0.631 31.225 31.823 0.055 0.000 0.802 90 V HN 0.056 nan 8.190 nan 0.000 0.459 91 S N 0.381 116.137 115.700 0.093 0.000 2.426 91 S HA 0.722 5.193 4.470 0.000 0.000 0.236 91 S C -0.394 174.214 174.600 0.013 0.000 1.368 91 S CA 0.242 58.472 58.200 0.051 0.000 1.154 91 S CB 0.235 63.487 63.200 0.086 0.000 1.037 91 S HN 0.762 nan 8.310 nan 0.000 0.481 92 S N 3.231 118.921 115.700 -0.017 0.000 2.755 92 S HA 0.761 5.232 4.470 0.000 0.000 0.286 92 S C -2.169 172.401 174.600 -0.050 0.000 1.207 92 S CA -0.517 57.694 58.200 0.018 0.000 0.892 92 S CB 0.919 64.207 63.200 0.146 0.000 1.240 92 S HN 0.653 nan 8.310 nan 0.000 0.525 93 I N 2.693 123.256 120.570 -0.012 0.000 2.722 93 I HA 0.667 4.837 4.170 0.000 0.000 0.295 93 I C -1.334 174.715 176.117 -0.113 0.000 1.161 93 I CA -0.314 60.911 61.300 -0.126 0.000 1.032 93 I CB 2.074 39.943 38.000 -0.219 0.000 1.244 93 I HN 0.904 nan 8.210 nan 0.000 0.421 94 N N 4.751 123.342 118.700 -0.182 0.000 2.701 94 N HA 0.622 5.362 4.740 0.000 0.000 0.290 94 N C -1.792 173.506 175.510 -0.354 0.000 1.338 94 N CA -0.557 52.424 53.050 -0.115 0.000 0.799 94 N CB 0.881 39.440 38.487 0.121 0.000 1.491 94 N HN 0.291 nan 8.380 nan 0.000 0.540 95 F N -0.637 119.401 119.950 0.146 0.000 2.518 95 F HA 0.420 4.947 4.527 0.000 0.000 0.323 95 F C 0.102 175.929 175.800 0.046 0.000 1.129 95 F CA -0.720 57.305 58.000 0.041 0.000 0.920 95 F CB 2.175 41.127 39.000 -0.080 0.000 1.160 95 F HN 0.263 nan 8.300 nan 0.000 0.440 96 T N 4.977 119.644 114.554 0.188 0.000 2.916 96 T HA 0.113 4.464 4.350 0.000 0.000 0.303 96 T C -2.228 172.533 174.700 0.102 0.000 1.025 96 T CA -0.813 61.374 62.100 0.146 0.000 1.142 96 T CB 0.502 69.439 68.868 0.115 0.000 0.947 96 T HN 0.278 nan 8.240 nan 0.000 0.544 97 P HA 0.169 nan 4.420 nan 0.000 0.226 97 P C 1.025 178.358 177.300 0.055 0.000 1.783 97 P CA -0.133 63.054 63.100 0.146 0.000 0.980 97 P CB -0.824 30.927 31.700 0.084 0.000 1.967 98 I N -1.346 119.283 120.570 0.098 0.000 2.756 98 I HA -0.185 3.985 4.170 0.000 0.000 0.262 98 I C 2.205 178.346 176.117 0.040 0.000 1.225 98 I CA 0.668 61.987 61.300 0.030 0.000 1.472 98 I CB -1.190 36.821 38.000 0.019 0.000 1.094 98 I HN 0.104 nan 8.210 nan 0.000 0.454 99 H N 2.072 121.118 119.070 -0.041 0.000 2.421 99 H HA 0.044 4.600 4.556 0.000 0.000 0.298 99 H C 1.884 177.196 175.328 -0.026 0.000 1.087 99 H CA 1.550 57.571 56.048 -0.045 0.000 1.330 99 H CB -0.408 29.309 29.762 -0.075 0.000 1.388 99 H HN 0.489 nan 8.280 nan 0.000 0.526 100 A N 1.360 123.807 122.820 -0.622 0.000 2.252 100 A HA 0.315 4.635 4.320 0.000 0.000 0.213 100 A C 1.355 178.810 177.584 -0.215 0.000 1.188 100 A CA -0.440 51.330 52.037 -0.444 0.000 0.863 100 A CB 0.084 18.738 19.000 -0.578 0.000 0.893 100 A HN 0.193 nan 8.150 nan 0.000 0.495 101 L N 0.075 121.196 121.223 -0.171 0.000 2.456 101 L HA 0.389 4.729 4.340 0.000 0.000 0.257 101 L C 0.540 177.371 176.870 -0.064 0.000 1.162 101 L CA -0.338 54.443 54.840 -0.099 0.000 0.808 101 L CB 0.497 42.510 42.059 -0.077 0.000 1.136 101 L HN 0.211 nan 8.230 nan 0.000 0.466 102 E N -0.420 119.756 120.200 -0.040 0.000 2.431 102 E HA 0.531 4.881 4.350 0.000 0.000 0.268 102 E C 0.034 176.629 176.600 -0.008 0.000 0.953 102 E CA 0.228 56.620 56.400 -0.014 0.000 0.810 102 E CB 1.950 31.660 29.700 0.017 0.000 1.369 102 E HN 0.689 nan 8.360 nan 0.000 0.440 103 G N 0.121 108.930 108.800 0.015 0.000 2.566 103 G HA2 -0.333 3.627 3.960 0.000 0.000 0.280 103 G HA3 -0.333 3.627 3.960 0.000 0.000 0.280 103 G C 0.598 175.502 174.900 0.006 0.000 1.225 103 G CA 1.373 46.486 45.100 0.020 0.000 0.966 103 G HN 0.720 nan 8.290 nan 0.000 0.560 104 T N -3.434 111.128 114.554 0.013 0.000 2.992 104 T HA 0.447 4.797 4.350 0.000 0.000 0.255 104 T C 0.920 175.625 174.700 0.009 0.000 0.938 104 T CA 0.573 62.685 62.100 0.019 0.000 0.895 104 T CB 0.311 69.208 68.868 0.048 0.000 1.221 104 T HN 0.769 nan 8.240 nan 0.000 0.512 105 I N 3.977 124.547 120.570 -0.001 0.000 2.416 105 I HA 0.291 4.461 4.170 0.000 0.000 0.288 105 I C 0.078 176.180 176.117 -0.025 0.000 1.051 105 I CA -0.011 61.279 61.300 -0.016 0.000 1.375 105 I CB 0.679 38.665 38.000 -0.024 0.000 1.407 105 I HN 0.202 nan 8.210 nan 0.000 0.516 106 T N 8.734 123.270 114.554 -0.030 0.000 2.780 106 T HA 0.255 4.605 4.350 0.000 0.000 0.294 106 T C -2.297 172.375 174.700 -0.046 0.000 0.949 106 T CA -1.189 60.895 62.100 -0.027 0.000 1.074 106 T CB 0.670 69.538 68.868 0.000 0.000 0.910 106 T HN 0.320 nan 8.240 nan 0.000 0.501 107 P HA 0.040 nan 4.420 nan 0.000 0.263 107 P C 1.142 178.437 177.300 -0.009 0.000 1.195 107 P CA -0.217 62.871 63.100 -0.020 0.000 0.762 107 P CB 0.548 32.239 31.700 -0.015 0.000 0.799 108 Q N 2.863 122.660 119.800 -0.006 0.000 2.224 108 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 108 Q C 1.842 177.910 176.000 0.113 0.000 0.970 108 Q CA 2.160 57.977 55.803 0.023 0.000 0.865 108 Q CB -1.393 27.362 28.738 0.028 0.000 0.922 108 Q HN 0.551 nan 8.270 nan 0.000 0.445 109 G N 1.589 110.431 108.800 0.070 0.000 2.470 109 G HA2 -0.227 3.734 3.960 0.000 0.000 0.220 109 G HA3 -0.227 3.734 3.960 0.000 0.000 0.220 109 G C 1.430 176.366 174.900 0.059 0.000 1.121 109 G CA 1.054 46.188 45.100 0.056 0.000 0.766 109 G HN 0.638 nan 8.290 nan 0.000 0.553 110 C N -1.270 118.069 119.300 0.064 0.000 3.125 110 C HA 0.807 5.267 4.460 0.000 0.000 0.284 110 C C 1.203 176.266 174.990 0.121 0.000 1.386 110 C CA -0.872 58.192 59.018 0.076 0.000 1.763 110 C CB -0.844 26.921 27.740 0.041 0.000 2.377 110 C HN 0.459 nan 8.230 nan 0.000 0.620 111 A N 2.017 124.920 122.820 0.138 0.000 2.450 111 A HA 0.500 4.820 4.320 0.000 0.000 0.255 111 A C 0.140 177.920 177.584 0.327 0.000 1.096 111 A CA -0.275 51.867 52.037 0.175 0.000 0.778 111 A CB -0.190 18.734 19.000 -0.127 0.000 1.031 111 A HN 0.939 nan 8.150 nan 0.000 0.494 112 F N 1.348 121.406 119.950 0.181 0.000 2.586 112 F HA 0.390 4.917 4.527 0.000 0.000 0.344 112 F C 0.129 176.032 175.800 0.171 0.000 1.188 112 F CA -0.095 57.963 58.000 0.096 0.000 1.359 112 F CB 0.252 39.218 39.000 -0.057 0.000 1.129 112 F HN 0.639 nan 8.300 nan 0.000 0.609 113 E N 2.088 122.187 120.200 -0.167 0.000 2.212 113 E HA 0.473 4.824 4.350 0.000 0.000 0.268 113 E C -0.978 175.348 176.600 -0.456 0.000 0.902 113 E CA -1.277 54.893 56.400 -0.383 0.000 0.779 113 E CB 1.764 31.291 29.700 -0.289 0.000 1.172 113 E HN 0.401 nan 8.360 nan 0.000 0.409 114 R N 2.518 122.695 120.500 -0.539 0.000 2.502 114 R HA 0.359 4.699 4.340 0.000 0.000 0.298 114 R C -1.745 174.389 176.300 -0.278 0.000 1.018 114 R CA -0.547 55.357 56.100 -0.326 0.000 0.899 114 R CB 0.694 30.967 30.300 -0.044 0.000 1.181 114 R HN 0.761 nan 8.270 nan 0.000 0.444 115 H N 1.449 120.550 119.070 0.052 0.000 2.771 115 H HA 0.472 5.029 4.556 0.000 0.000 0.367 115 H C 0.388 175.730 175.328 0.024 0.000 1.172 115 H CA -0.840 55.308 56.048 0.166 0.000 1.186 115 H CB 2.400 32.275 29.762 0.187 0.000 1.790 115 H HN 0.546 nan 8.280 nan 0.000 0.556 116 H N -0.128 119.133 119.070 0.319 0.000 3.058 116 H HA 0.095 4.652 4.556 0.000 0.000 0.258 116 H C 0.321 175.749 175.328 0.168 0.000 1.015 116 H CA 0.677 56.857 56.048 0.221 0.000 1.210 116 H CB 0.974 30.862 29.762 0.211 0.000 1.481 116 H HN 0.560 nan 8.280 nan 0.000 0.492 117 S N -0.177 115.676 115.700 0.255 0.000 2.977 117 S HA 0.449 4.919 4.470 0.000 0.000 0.250 117 S C 0.680 175.291 174.600 0.018 0.000 1.005 117 S CA 0.053 58.322 58.200 0.115 0.000 1.081 117 S CB 1.082 64.329 63.200 0.078 0.000 1.018 117 S HN 0.606 nan 8.310 nan 0.000 0.539 118 G N 0.816 109.648 108.800 0.053 0.000 2.746 118 G HA2 0.335 4.295 3.960 0.000 0.000 0.685 118 G HA3 0.335 4.295 3.960 0.000 0.000 0.685 118 G C -0.145 174.490 174.900 -0.442 0.000 1.350 118 G CA -0.596 44.437 45.100 -0.112 0.000 0.837 118 G HN 1.550 nan 8.290 nan 0.000 0.564 119 A N 0.336 122.777 122.820 -0.632 0.000 2.310 119 A HA 0.665 4.986 4.320 0.000 0.000 0.300 119 A C 0.857 178.153 177.584 -0.480 0.000 1.269 119 A CA 0.253 51.941 52.037 -0.583 0.000 0.909 119 A CB -0.421 18.346 19.000 -0.387 0.000 1.144 119 A HN 1.937 nan 8.150 nan 0.000 0.540 120 I N -0.301 119.756 120.570 -0.855 0.000 2.577 120 I HA 0.525 4.695 4.170 0.000 0.000 0.300 120 I C 0.216 176.086 176.117 -0.412 0.000 0.990 120 I CA -0.692 60.207 61.300 -0.668 0.000 1.283 120 I CB 1.305 38.802 38.000 -0.838 0.000 1.411 120 I HN 0.649 nan 8.210 nan 0.000 0.515 121 E N 4.757 124.814 120.200 -0.238 0.000 2.115 121 E HA 0.391 4.742 4.350 0.000 0.000 0.282 121 E C -1.708 174.858 176.600 -0.057 0.000 0.987 121 E CA -0.774 55.562 56.400 -0.107 0.000 0.797 121 E CB 1.456 31.099 29.700 -0.095 0.000 1.086 121 E HN 0.613 nan 8.360 nan 0.000 0.397 122 L N 5.009 126.270 121.223 0.064 0.000 2.427 122 L HA 0.274 4.614 4.340 0.000 0.000 0.264 122 L C -0.563 176.421 176.870 0.188 0.000 0.989 122 L CA -0.413 54.496 54.840 0.115 0.000 0.865 122 L CB 1.342 43.501 42.059 0.167 0.000 1.209 122 L HN 0.533 nan 8.230 nan 0.000 0.430 123 S N 3.022 118.795 115.700 0.121 0.000 2.593 123 S HA 0.252 4.723 4.470 0.000 0.000 0.269 123 S C 1.034 175.654 174.600 0.033 0.000 1.334 123 S CA -0.265 58.004 58.200 0.115 0.000 1.015 123 S CB 0.904 64.139 63.200 0.059 0.000 0.912 123 S HN 0.694 nan 8.310 nan 0.000 0.541 124 K N 0.818 121.160 120.400 -0.097 0.000 2.209 124 K HA -0.130 4.190 4.320 0.000 0.000 0.204 124 K C 2.268 178.876 176.600 0.013 0.000 1.048 124 K CA 1.448 57.587 56.287 -0.247 0.000 0.940 124 K CB -0.223 31.979 32.500 -0.497 0.000 0.729 124 K HN 0.586 nan 8.250 nan 0.000 0.451 125 Q N 0.677 120.497 119.800 0.033 0.000 2.119 125 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 125 Q C 1.267 177.313 176.000 0.077 0.000 0.972 125 Q CA 1.408 57.248 55.803 0.060 0.000 0.847 125 Q CB 0.152 28.914 28.738 0.039 0.000 0.903 125 Q HN 0.221 nan 8.270 nan 0.000 0.433 126 D N -1.308 119.139 120.400 0.078 0.000 2.333 126 D HA -0.058 4.583 4.640 0.000 0.000 0.208 126 D C -0.286 176.068 176.300 0.091 0.000 0.984 126 D CA 0.094 54.135 54.000 0.067 0.000 0.873 126 D CB -0.068 40.761 40.800 0.048 0.000 0.935 126 D HN 0.188 nan 8.370 nan 0.000 0.521 127 Y N 2.426 122.739 120.300 0.021 0.000 2.712 127 Y HA 0.063 4.613 4.550 0.000 0.000 0.333 127 Y C 0.185 176.132 175.900 0.079 0.000 1.225 127 Y CA 0.245 58.373 58.100 0.047 0.000 1.499 127 Y CB 0.335 38.814 38.460 0.031 0.000 1.288 127 Y HN -0.291 nan 8.280 nan 0.000 0.575 128 R N 6.063 126.186 120.500 -0.630 0.000 2.673 128 R HA 0.459 4.800 4.340 0.000 0.000 0.281 128 R C -2.055 173.868 176.300 -0.629 0.000 0.991 128 R CA -1.245 54.599 56.100 -0.428 0.000 0.896 128 R CB 1.886 32.080 30.300 -0.176 0.000 1.201 128 R HN 0.718 nan 8.270 nan 0.000 0.457 129 L N 2.944 124.022 121.223 -0.241 0.000 2.325 129 L HA 0.568 4.908 4.340 0.000 0.000 0.281 129 L C -0.561 176.365 176.870 0.093 0.000 1.004 129 L CA -0.317 54.508 54.840 -0.026 0.000 0.823 129 L CB 1.554 43.743 42.059 0.216 0.000 1.236 129 L HN 0.693 nan 8.230 nan 0.000 0.415 130 M N 5.862 125.485 119.600 0.039 0.000 2.336 130 M HA 0.580 5.060 4.480 0.000 0.000 0.342 130 M C -1.516 174.817 176.300 0.056 0.000 1.128 130 M CA -0.365 54.949 55.300 0.022 0.000 1.016 130 M CB 1.146 33.745 32.600 -0.003 0.000 1.665 130 M HN 0.578 nan 8.290 nan 0.000 0.445 131 I N 5.910 126.503 120.570 0.038 0.000 2.389 131 I HA 0.417 4.587 4.170 0.000 0.000 0.288 131 I C -0.634 175.471 176.117 -0.020 0.000 0.999 131 I CA -0.706 60.613 61.300 0.032 0.000 1.129 131 I CB 1.315 39.367 38.000 0.086 0.000 1.288 131 I HN 0.785 nan 8.210 nan 0.000 0.444 132 N N 4.494 123.170 118.700 -0.040 0.000 3.204 132 N HA 0.720 5.460 4.740 0.000 0.000 0.285 132 N C -0.031 175.397 175.510 -0.137 0.000 1.536 132 N CA 0.107 53.117 53.050 -0.067 0.000 0.832 132 N CB 1.974 40.436 38.487 -0.041 0.000 1.645 132 N HN 0.716 nan 8.380 nan 0.000 0.586 133 G N -0.064 108.648 108.800 -0.147 0.000 2.601 133 G HA2 -0.165 3.795 3.960 0.000 0.000 0.224 133 G HA3 -0.165 3.795 3.960 0.000 0.000 0.224 133 G C -0.798 174.021 174.900 -0.135 0.000 1.171 133 G CA -0.095 44.866 45.100 -0.232 0.000 1.009 133 G HN 0.580 nan 8.290 nan 0.000 0.589 134 L N 1.945 123.085 121.223 -0.139 0.000 2.437 134 L HA 0.459 4.799 4.340 0.000 0.000 0.243 134 L C 0.799 177.639 176.870 -0.051 0.000 1.346 134 L CA -0.241 54.562 54.840 -0.062 0.000 1.233 134 L CB -0.600 41.442 42.059 -0.028 0.000 1.436 134 L HN 0.730 nan 8.230 nan 0.000 0.416 135 V N -3.310 116.575 119.914 -0.049 0.000 3.001 135 V HA 0.461 4.581 4.120 0.000 0.000 0.314 135 V C 0.708 176.786 176.094 -0.026 0.000 1.099 135 V CA -0.813 61.465 62.300 -0.036 0.000 0.989 135 V CB 2.329 34.129 31.823 -0.039 0.000 1.040 135 V HN 0.118 nan 8.190 nan 0.000 0.434 136 E N 0.871 121.060 120.200 -0.018 0.000 2.106 136 E HA 0.057 4.407 4.350 0.000 0.000 0.192 136 E C 0.688 177.278 176.600 -0.018 0.000 0.984 136 E CA 1.401 57.793 56.400 -0.014 0.000 0.806 136 E CB 0.161 29.856 29.700 -0.009 0.000 0.750 136 E HN 0.708 nan 8.360 nan 0.000 0.458 137 K N 0.318 120.705 120.400 -0.022 0.000 2.637 137 K HA 0.248 4.568 4.320 0.000 0.000 0.248 137 K C -2.804 173.770 176.600 -0.044 0.000 0.971 137 K CA -2.371 53.897 56.287 -0.031 0.000 0.858 137 K CB 1.547 34.029 32.500 -0.030 0.000 1.170 137 K HN -0.139 nan 8.250 nan 0.000 0.443 138 P HA 0.164 nan 4.420 nan 0.000 0.275 138 P C -0.893 176.345 177.300 -0.104 0.000 1.227 138 P CA -0.252 62.809 63.100 -0.065 0.000 0.781 138 P CB 0.996 32.663 31.700 -0.054 0.000 0.906 139 L N 2.036 123.170 121.223 -0.149 0.000 2.354 139 L HA 0.558 4.898 4.340 0.000 0.000 0.264 139 L C -0.352 176.314 176.870 -0.340 0.000 1.008 139 L CA -1.311 53.346 54.840 -0.306 0.000 0.819 139 L CB 2.490 44.248 42.059 -0.502 0.000 1.339 139 L HN 0.065 nan 8.230 nan 0.000 0.420 140 V N 1.834 121.514 119.914 -0.389 0.000 2.448 140 V HA 0.478 4.599 4.120 0.000 0.000 0.295 140 V C -0.780 175.075 176.094 -0.399 0.000 1.025 140 V CA -0.413 61.717 62.300 -0.284 0.000 0.859 140 V CB 1.599 33.338 31.823 -0.140 0.000 0.988 140 V HN 0.356 nan 8.190 nan 0.000 0.431 141 F N 2.132 122.097 119.950 0.026 0.000 2.480 141 F HA 0.637 5.164 4.527 0.000 0.000 0.329 141 F C 0.904 176.747 175.800 0.071 0.000 1.091 141 F CA -0.619 57.420 58.000 0.065 0.000 0.972 141 F CB 1.981 41.045 39.000 0.108 0.000 1.150 141 F HN 0.560 nan 8.300 nan 0.000 0.467 142 T N -1.365 113.358 114.554 0.282 0.000 2.881 142 T HA 0.236 4.586 4.350 0.000 0.000 0.278 142 T C 0.825 175.692 174.700 0.279 0.000 0.982 142 T CA -0.372 61.878 62.100 0.251 0.000 0.989 142 T CB 0.709 69.674 68.868 0.163 0.000 1.058 142 T HN 0.528 nan 8.240 nan 0.000 0.529 143 F N 0.559 120.609 119.950 0.166 0.000 2.134 143 F HA -0.017 4.510 4.527 0.000 0.000 0.299 143 F C 2.626 178.362 175.800 -0.107 0.000 1.097 143 F CA 1.986 59.955 58.000 -0.051 0.000 1.264 143 F CB -0.168 38.717 39.000 -0.191 0.000 1.001 143 F HN 0.928 nan 8.300 nan 0.000 0.479 144 E N 0.123 120.350 120.200 0.045 0.000 2.097 144 E HA -0.285 4.065 4.350 0.000 0.000 0.196 144 E C 1.748 178.296 176.600 -0.086 0.000 1.000 144 E CA 1.908 58.295 56.400 -0.023 0.000 0.804 144 E CB -0.223 29.503 29.700 0.043 0.000 0.740 144 E HN 0.417 nan 8.360 nan 0.000 0.454 145 D N 0.474 120.869 120.400 -0.008 0.000 2.117 145 D HA -0.157 4.484 4.640 0.000 0.000 0.197 145 D C 2.164 178.459 176.300 -0.008 0.000 0.987 145 D CA 0.891 54.916 54.000 0.042 0.000 0.829 145 D CB -0.268 40.697 40.800 0.275 0.000 0.961 145 D HN 0.300 nan 8.370 nan 0.000 0.460 146 L N 0.400 121.544 121.223 -0.132 0.000 2.131 146 L HA -0.107 4.233 4.340 0.000 0.000 0.210 146 L C 2.308 179.037 176.870 -0.236 0.000 1.092 146 L CA 0.468 55.193 54.840 -0.192 0.000 0.759 146 L CB -0.295 41.437 42.059 -0.546 0.000 0.903 146 L HN 0.015 nan 8.230 nan 0.000 0.435 147 L N -0.450 120.502 121.223 -0.453 0.000 2.633 147 L HA -0.101 4.239 4.340 0.000 0.000 0.235 147 L C 2.090 178.920 176.870 -0.068 0.000 1.163 147 L CA 0.647 55.333 54.840 -0.258 0.000 0.859 147 L CB -0.311 41.590 42.059 -0.264 0.000 0.973 147 L HN 0.251 nan 8.230 nan 0.000 0.451 148 R N -1.644 118.811 120.500 -0.074 0.000 2.365 148 R HA 0.165 4.505 4.340 0.000 0.000 0.223 148 R C 0.015 176.224 176.300 -0.152 0.000 0.899 148 R CA -0.237 55.791 56.100 -0.120 0.000 1.059 148 R CB 0.314 30.500 30.300 -0.191 0.000 1.086 148 R HN 0.042 nan 8.270 nan 0.000 0.522 149 F N 2.005 121.917 119.950 -0.063 0.000 2.380 149 F HA 0.251 4.778 4.527 0.000 0.000 0.325 149 F C -1.616 174.163 175.800 -0.035 0.000 1.136 149 F CA -2.570 55.395 58.000 -0.058 0.000 1.171 149 F CB 0.181 39.124 39.000 -0.095 0.000 1.230 149 F HN -0.258 nan 8.300 nan 0.000 0.554 150 P HA 0.112 nan 4.420 nan 0.000 0.265 150 P C -0.849 176.484 177.300 0.055 0.000 1.193 150 P CA 0.126 63.272 63.100 0.075 0.000 0.765 150 P CB 0.450 32.179 31.700 0.049 0.000 0.823 151 R N 1.207 121.724 120.500 0.029 0.000 2.598 151 R HA 0.704 5.044 4.340 0.000 0.000 0.279 151 R C 0.399 176.679 176.300 -0.033 0.000 0.984 151 R CA -0.547 55.557 56.100 0.006 0.000 0.999 151 R CB 1.372 31.693 30.300 0.035 0.000 1.114 151 R HN 0.491 nan 8.270 nan 0.000 0.493 152 T N -2.527 111.988 114.554 -0.064 0.000 2.864 152 T HA 0.502 4.852 4.350 0.000 0.000 0.289 152 T C -0.430 174.231 174.700 -0.066 0.000 1.082 152 T CA -0.768 61.288 62.100 -0.073 0.000 1.009 152 T CB 2.157 70.962 68.868 -0.106 0.000 1.234 152 T HN 0.423 nan 8.240 nan 0.000 0.526 153 T N -0.179 114.343 114.554 -0.054 0.000 2.903 153 T HA 0.720 5.070 4.350 0.000 0.000 0.299 153 T C -1.354 173.332 174.700 -0.023 0.000 1.093 153 T CA -0.334 61.752 62.100 -0.025 0.000 1.002 153 T CB 1.907 70.766 68.868 -0.014 0.000 1.127 153 T HN 1.040 nan 8.240 nan 0.000 0.488 154 T N 1.621 116.189 114.554 0.022 0.000 2.889 154 T HA 0.606 4.956 4.350 0.000 0.000 0.315 154 T C -1.361 173.412 174.700 0.122 0.000 1.291 154 T CA -0.361 61.760 62.100 0.034 0.000 1.028 154 T CB 1.712 70.562 68.868 -0.030 0.000 1.235 154 T HN 0.619 nan 8.240 nan 0.000 0.491 155 T N 2.817 117.435 114.554 0.107 0.000 2.758 155 T HA 0.789 5.139 4.350 0.000 0.000 0.285 155 T C -0.703 174.110 174.700 0.188 0.000 0.981 155 T CA -0.465 61.718 62.100 0.138 0.000 0.965 155 T CB 1.005 69.922 68.868 0.082 0.000 0.927 155 T HN 0.904 nan 8.240 nan 0.000 0.448 156 A N 3.135 126.133 122.820 0.297 0.000 2.547 156 A HA 0.748 5.068 4.320 0.000 0.000 0.297 156 A C -0.823 176.977 177.584 0.360 0.000 1.056 156 A CA -1.071 51.139 52.037 0.288 0.000 0.688 156 A CB 0.932 20.090 19.000 0.263 0.000 1.282 156 A HN 0.821 nan 8.150 nan 0.000 0.400 157 F N 0.483 120.582 119.950 0.248 0.000 2.412 157 F HA 0.600 5.127 4.527 0.000 0.000 0.348 157 F C 0.113 175.844 175.800 -0.116 0.000 1.102 157 F CA -1.388 56.635 58.000 0.037 0.000 1.196 157 F CB 0.597 39.510 39.000 -0.145 0.000 1.144 157 F HN 0.526 nan 8.300 nan 0.000 0.541 158 C N 5.490 124.565 119.300 -0.374 0.000 2.225 158 C HA 0.444 4.904 4.460 0.000 0.000 0.323 158 C C -0.369 174.361 174.990 -0.433 0.000 1.164 158 C CA -0.321 58.070 59.018 -1.045 0.000 1.565 158 C CB -1.119 25.698 27.740 -1.538 0.000 2.124 158 C HN 0.997 nan 8.230 nan 0.000 0.461 159 E N 4.710 124.828 120.200 -0.137 0.000 2.145 159 E HA 0.338 4.688 4.350 0.000 0.000 0.270 159 E C -0.420 176.149 176.600 -0.052 0.000 0.906 159 E CA -0.470 55.887 56.400 -0.072 0.000 0.761 159 E CB 1.134 30.914 29.700 0.133 0.000 1.116 159 E HN 0.858 nan 8.360 nan 0.000 0.408 160 C N 4.256 123.498 119.300 -0.097 0.000 2.642 160 C HA 0.209 4.669 4.460 0.000 0.000 0.420 160 C C 1.927 176.952 174.990 0.058 0.000 1.349 160 C CA 0.482 59.513 59.018 0.022 0.000 1.821 160 C CB -0.567 27.190 27.740 0.028 0.000 2.637 160 C HN 0.937 nan 8.230 nan 0.000 0.605 161 A N 4.327 127.208 122.820 0.101 0.000 1.986 161 A HA -0.014 4.306 4.320 0.000 0.000 0.220 161 A C 2.118 179.853 177.584 0.252 0.000 1.171 161 A CA 2.127 54.203 52.037 0.065 0.000 0.640 161 A CB -0.602 18.432 19.000 0.057 0.000 0.811 161 A HN 1.505 nan 8.150 nan 0.000 0.451 162 A N -0.610 122.423 122.820 0.355 0.000 2.251 162 A HA 0.160 4.480 4.320 0.000 0.000 0.209 162 A C 0.828 178.486 177.584 0.123 0.000 1.187 162 A CA 0.006 52.215 52.037 0.287 0.000 0.823 162 A CB -0.610 18.557 19.000 0.279 0.000 0.846 162 A HN 0.462 nan 8.150 nan 0.000 0.486 163 N N 0.579 119.320 118.700 0.068 0.000 2.447 163 N HA 0.292 5.032 4.740 0.000 0.000 0.263 163 N C 1.243 176.762 175.510 0.014 0.000 1.226 163 N CA 1.503 54.568 53.050 0.024 0.000 0.906 163 N CB 0.218 38.696 38.487 -0.015 0.000 1.060 163 N HN 0.548 nan 8.380 nan 0.000 0.468 164 G N 1.968 110.780 108.800 0.019 0.000 2.168 164 G HA2 -0.270 3.691 3.960 0.000 0.000 0.263 164 G HA3 -0.270 3.691 3.960 0.000 0.000 0.263 164 G C 1.058 175.879 174.900 -0.131 0.000 0.977 164 G CA 0.731 45.795 45.100 -0.060 0.000 0.659 164 G HN 0.836 nan 8.290 nan 0.000 0.533 165 G N 0.839 109.617 108.800 -0.035 0.000 2.422 165 G HA2 0.018 3.978 3.960 0.000 0.000 0.218 165 G HA3 0.018 3.978 3.960 0.000 0.000 0.218 165 G C 1.806 176.775 174.900 0.116 0.000 1.140 165 G CA 1.814 46.937 45.100 0.039 0.000 0.775 165 G HN 0.964 nan 8.290 nan 0.000 0.545 166 M N 0.271 119.922 119.600 0.085 0.000 2.549 166 M HA 0.147 4.627 4.480 0.000 0.000 0.260 166 M C 0.939 177.314 176.300 0.125 0.000 1.076 166 M CA 1.178 56.556 55.300 0.129 0.000 1.090 166 M CB -0.437 32.234 32.600 0.118 0.000 1.418 166 M HN -0.001 nan 8.290 nan 0.000 0.486 167 E N -0.595 119.634 120.200 0.048 0.000 2.463 167 E HA 0.028 4.378 4.350 0.000 0.000 0.193 167 E C 1.368 177.994 176.600 0.042 0.000 1.041 167 E CA 0.070 56.482 56.400 0.020 0.000 0.879 167 E CB -0.405 29.262 29.700 -0.054 0.000 0.997 167 E HN 0.714 nan 8.360 nan 0.000 0.478 168 W N 1.069 122.387 121.300 0.030 0.000 2.363 168 W HA -0.086 4.575 4.660 0.000 0.000 0.296 168 W C 2.013 178.542 176.519 0.015 0.000 1.212 168 W CA 1.252 58.609 57.345 0.019 0.000 1.260 168 W CB 0.204 29.668 29.460 0.008 0.000 1.131 168 W HN 0.144 nan 8.180 nan 0.000 0.530 169 G N -0.877 108.087 108.800 0.273 0.000 3.337 169 G HA2 0.472 4.432 3.960 0.000 0.000 0.246 169 G HA3 0.472 4.432 3.960 0.000 0.000 0.246 169 G C 0.161 175.126 174.900 0.108 0.000 1.131 169 G CA 0.377 45.574 45.100 0.162 0.000 0.773 169 G HN 0.345 nan 8.290 nan 0.000 0.544 170 G N -1.284 107.576 108.800 0.100 0.000 2.350 170 G HA2 0.523 4.483 3.960 0.000 0.000 0.282 170 G HA3 0.523 4.483 3.960 0.000 0.000 0.282 170 G C -1.269 173.666 174.900 0.059 0.000 1.314 170 G CA -0.124 45.015 45.100 0.064 0.000 0.915 170 G HN 0.976 nan 8.290 nan 0.000 0.499 171 A N -0.453 122.399 122.820 0.054 0.000 2.253 171 A HA 0.728 5.049 4.320 0.000 0.000 0.316 171 A C 0.596 178.224 177.584 0.073 0.000 1.327 171 A CA 0.083 52.159 52.037 0.065 0.000 0.917 171 A CB 0.978 20.020 19.000 0.070 0.000 1.162 171 A HN 0.619 nan 8.150 nan 0.000 0.535 172 Q N 1.876 121.731 119.800 0.090 0.000 2.580 172 Q HA 0.304 4.644 4.340 0.000 0.000 0.239 172 Q C -0.180 175.881 176.000 0.101 0.000 0.873 172 Q CA 0.375 56.241 55.803 0.104 0.000 0.951 172 Q CB 0.294 29.132 28.738 0.167 0.000 1.172 172 Q HN 0.736 nan 8.270 nan 0.000 0.616 173 L N 1.485 122.765 121.223 0.095 0.000 2.334 173 L HA 0.336 4.676 4.340 0.000 0.000 0.272 173 L C -0.465 176.437 176.870 0.054 0.000 1.020 173 L CA -0.439 54.419 54.840 0.030 0.000 0.812 173 L CB 1.594 43.639 42.059 -0.023 0.000 1.264 173 L HN 0.035 nan 8.230 nan 0.000 0.439 174 E N 1.672 121.860 120.200 -0.021 0.000 2.103 174 E HA 0.553 4.904 4.350 0.000 0.000 0.254 174 E C -0.288 176.367 176.600 0.092 0.000 0.940 174 E CA -0.400 56.015 56.400 0.025 0.000 0.771 174 E CB 1.300 30.979 29.700 -0.035 0.000 1.153 174 E HN 0.758 nan 8.360 nan 0.000 0.428 175 G N 0.759 109.634 108.800 0.125 0.000 2.521 175 G HA2 -0.159 3.801 3.960 0.000 0.000 0.589 175 G HA3 -0.159 3.801 3.960 0.000 0.000 0.589 175 G C 0.555 175.515 174.900 0.099 0.000 1.501 175 G CA -0.594 44.527 45.100 0.034 0.000 0.887 175 G HN 0.617 nan 8.290 nan 0.000 0.654 176 C N 0.910 120.239 119.300 0.048 0.000 2.432 176 C HA 0.042 4.502 4.460 0.000 0.000 0.282 176 C C 2.408 177.412 174.990 0.024 0.000 1.388 176 C CA 1.754 60.898 59.018 0.209 0.000 1.777 176 C CB -1.097 26.853 27.740 0.350 0.000 1.882 176 C HN 0.958 nan 8.230 nan 0.000 0.520 177 Q N 0.028 119.718 119.800 -0.183 0.000 2.112 177 Q HA -0.227 4.114 4.340 0.000 0.000 0.206 177 Q C 1.902 177.624 176.000 -0.463 0.000 0.987 177 Q CA 2.276 57.879 55.803 -0.334 0.000 0.858 177 Q CB -0.304 28.052 28.738 -0.637 0.000 0.905 177 Q HN 0.819 nan 8.270 nan 0.000 0.420 178 Y N -0.470 119.673 120.300 -0.261 0.000 2.269 178 Y HA -0.018 4.532 4.550 0.000 0.000 0.294 178 Y C 2.664 178.381 175.900 -0.306 0.000 1.120 178 Y CA 1.424 59.146 58.100 -0.630 0.000 1.159 178 Y CB -0.389 37.756 38.460 -0.525 0.000 1.024 178 Y HN 0.304 nan 8.280 nan 0.000 0.532 179 T N -3.160 111.432 114.554 0.062 0.000 3.081 179 T HA 0.052 4.402 4.350 0.000 0.000 0.255 179 T C 1.138 175.898 174.700 0.100 0.000 1.113 179 T CA 0.769 62.926 62.100 0.095 0.000 1.082 179 T CB 0.030 68.982 68.868 0.139 0.000 0.939 179 T HN 0.138 nan 8.240 nan 0.000 0.506 180 Q N -0.180 119.689 119.800 0.114 0.000 2.081 180 Q HA 0.405 4.745 4.340 0.000 0.000 0.220 180 Q C 1.715 177.737 176.000 0.037 0.000 0.775 180 Q CA 0.126 55.998 55.803 0.116 0.000 0.983 180 Q CB 0.695 29.552 28.738 0.197 0.000 1.188 180 Q HN 0.507 nan 8.270 nan 0.000 0.458 181 G N 0.088 108.929 108.800 0.067 0.000 3.088 181 G HA2 0.066 4.026 3.960 0.000 0.000 0.212 181 G HA3 0.066 4.026 3.960 0.000 0.000 0.212 181 G C 0.443 175.220 174.900 -0.205 0.000 1.173 181 G CA -0.187 44.919 45.100 0.010 0.000 0.779 181 G HN 0.188 nan 8.290 nan 0.000 0.540 182 M N 1.184 120.553 119.600 -0.384 0.000 3.706 182 M HA 0.451 4.931 4.480 0.000 0.000 0.204 182 M C -0.541 174.877 176.300 -1.470 0.000 1.455 182 M CA 0.410 54.998 55.300 -1.186 0.000 1.659 182 M CB -0.155 32.015 32.600 -0.716 0.000 1.076 182 M HN 0.087 nan 8.290 nan 0.000 0.577 183 I N 0.732 120.579 120.570 -1.205 0.000 2.842 183 I HA 0.474 4.644 4.170 0.000 0.000 0.297 183 I C -1.401 174.637 176.117 -0.132 0.000 1.380 183 I CA -0.607 60.319 61.300 -0.623 0.000 1.018 183 I CB 2.058 39.705 38.000 -0.589 0.000 1.311 183 I HN 0.570 nan 8.210 nan 0.000 0.439 184 H N 4.133 123.224 119.070 0.035 0.000 3.008 184 H HA 0.571 5.127 4.556 0.000 0.000 0.354 184 H C -1.768 173.549 175.328 -0.018 0.000 1.252 184 H CA -1.060 54.996 56.048 0.013 0.000 1.117 184 H CB 1.327 31.113 29.762 0.040 0.000 1.857 184 H HN 0.476 nan 8.280 nan 0.000 0.547 185 N N 1.710 120.534 118.700 0.206 0.000 2.500 185 N HA 0.354 5.094 4.740 0.000 0.000 0.291 185 N C -1.574 173.962 175.510 0.044 0.000 1.092 185 N CA -0.418 52.727 53.050 0.158 0.000 0.890 185 N CB 1.370 39.914 38.487 0.094 0.000 1.466 185 N HN 0.674 nan 8.380 nan 0.000 0.507 186 M N 1.016 120.609 119.600 -0.011 0.000 2.593 186 M HA 0.300 4.780 4.480 0.000 0.000 0.290 186 M C -0.443 175.646 176.300 -0.351 0.000 1.244 186 M CA -0.820 54.298 55.300 -0.302 0.000 0.857 186 M CB 2.766 34.971 32.600 -0.658 0.000 1.738 186 M HN 0.353 nan 8.290 nan 0.000 0.461 187 E N 1.627 121.641 120.200 -0.310 0.000 2.152 187 E HA 0.269 4.619 4.350 0.000 0.000 0.285 187 E C -1.878 174.552 176.600 -0.283 0.000 1.043 187 E CA -0.118 56.170 56.400 -0.186 0.000 0.839 187 E CB 0.655 30.301 29.700 -0.091 0.000 1.069 187 E HN 0.425 nan 8.360 nan 0.000 0.399 188 Y N 2.212 122.525 120.300 0.022 0.000 2.387 188 Y HA 0.415 4.966 4.550 0.000 0.000 0.330 188 Y C -0.012 175.884 175.900 -0.007 0.000 1.133 188 Y CA -0.733 57.375 58.100 0.013 0.000 1.152 188 Y CB 1.809 40.248 38.460 -0.035 0.000 1.215 188 Y HN 0.197 nan 8.280 nan 0.000 0.466 189 V N 1.999 122.039 119.914 0.209 0.000 2.588 189 V HA 0.935 5.055 4.120 0.000 0.000 0.304 189 V C 0.045 176.177 176.094 0.062 0.000 1.042 189 V CA -0.267 62.107 62.300 0.123 0.000 0.877 189 V CB 1.332 33.210 31.823 0.093 0.000 0.996 189 V HN 1.010 nan 8.190 nan 0.000 0.425 190 G N 2.942 111.657 108.800 -0.142 0.000 2.510 190 G HA2 0.564 4.524 3.960 0.000 0.000 0.277 190 G HA3 0.564 4.524 3.960 0.000 0.000 0.277 190 G C -1.847 172.833 174.900 -0.366 0.000 1.223 190 G CA -0.313 44.465 45.100 -0.536 0.000 0.887 190 G HN 0.582 nan 8.290 nan 0.000 0.485 191 V N 2.436 122.060 119.914 -0.484 0.000 2.540 191 V HA 0.569 4.690 4.120 0.000 0.000 0.302 191 V C -2.179 173.711 176.094 -0.339 0.000 1.035 191 V CA -1.460 60.660 62.300 -0.300 0.000 0.873 191 V CB 2.187 33.860 31.823 -0.250 0.000 0.992 191 V HN 0.596 nan 8.190 nan 0.000 0.428 192 P HA 0.179 nan 4.420 nan 0.000 0.268 192 P C 0.996 178.102 177.300 -0.322 0.000 1.205 192 P CA -0.008 62.920 63.100 -0.286 0.000 0.771 192 P CB 1.003 32.572 31.700 -0.219 0.000 0.858 193 L N 1.975 122.992 121.223 -0.343 0.000 2.127 193 L HA -0.215 4.125 4.340 0.000 0.000 0.211 193 L C 2.584 179.286 176.870 -0.280 0.000 1.089 193 L CA 2.143 56.780 54.840 -0.338 0.000 0.757 193 L CB -1.017 40.823 42.059 -0.366 0.000 0.899 193 L HN 0.462 nan 8.230 nan 0.000 0.434 194 S N -0.740 114.814 115.700 -0.243 0.000 2.387 194 S HA -0.209 4.261 4.470 0.000 0.000 0.230 194 S C 1.933 176.438 174.600 -0.158 0.000 1.035 194 S CA 1.486 59.576 58.200 -0.183 0.000 1.014 194 S CB -0.927 62.178 63.200 -0.158 0.000 0.836 194 S HN 0.261 nan 8.310 nan 0.000 0.466 195 V N 1.534 121.338 119.914 -0.183 0.000 2.453 195 V HA 0.045 4.165 4.120 0.000 0.000 0.247 195 V C 2.272 178.234 176.094 -0.220 0.000 1.048 195 V CA 1.340 63.556 62.300 -0.139 0.000 1.049 195 V CB -0.524 31.251 31.823 -0.081 0.000 0.672 195 V HN 0.563 nan 8.190 nan 0.000 0.457 196 L N -0.845 120.121 121.223 -0.429 0.000 2.056 196 L HA -0.150 4.191 4.340 0.000 0.000 0.207 196 L C 2.402 179.187 176.870 -0.141 0.000 1.078 196 L CA 1.542 56.088 54.840 -0.490 0.000 0.749 196 L CB -0.548 41.163 42.059 -0.579 0.000 0.901 196 L HN 0.293 nan 8.230 nan 0.000 0.433 197 L N -0.231 120.910 121.223 -0.136 0.000 2.093 197 L HA -0.157 4.183 4.340 0.000 0.000 0.208 197 L C 2.891 179.747 176.870 -0.023 0.000 1.085 197 L CA 0.957 55.757 54.840 -0.067 0.000 0.755 197 L CB -0.726 41.272 42.059 -0.102 0.000 0.904 197 L HN 0.230 nan 8.230 nan 0.000 0.435 198 A N -0.111 122.693 122.820 -0.026 0.000 1.978 198 A HA -0.264 4.057 4.320 0.000 0.000 0.220 198 A C 2.182 179.800 177.584 0.057 0.000 1.170 198 A CA 1.933 53.974 52.037 0.008 0.000 0.636 198 A CB -0.409 18.594 19.000 0.006 0.000 0.810 198 A HN 0.364 nan 8.150 nan 0.000 0.448 199 E N -0.022 120.248 120.200 0.117 0.000 2.077 199 E HA -0.041 4.309 4.350 0.000 0.000 0.193 199 E C 2.025 178.701 176.600 0.126 0.000 0.989 199 E CA 1.482 57.996 56.400 0.190 0.000 0.800 199 E CB -0.369 29.574 29.700 0.404 0.000 0.746 199 E HN 0.511 nan 8.360 nan 0.000 0.452 200 A N -0.434 122.447 122.820 0.102 0.000 1.970 200 A HA 0.316 4.636 4.320 0.000 0.000 0.216 200 A C 1.250 178.843 177.584 0.016 0.000 1.170 200 A CA 0.966 53.030 52.037 0.044 0.000 0.645 200 A CB -0.525 18.494 19.000 0.032 0.000 0.816 200 A HN 0.439 nan 8.150 nan 0.000 0.447 201 G N -0.677 108.131 108.800 0.013 0.000 2.929 201 G HA2 0.005 3.965 3.960 0.000 0.000 0.335 201 G HA3 0.005 3.965 3.960 0.000 0.000 0.335 201 G C -0.394 174.498 174.900 -0.012 0.000 1.054 201 G CA -0.284 44.816 45.100 -0.000 0.000 1.067 201 G HN 0.861 nan 8.290 nan 0.000 0.472 202 V N 3.417 123.319 119.914 -0.020 0.000 2.521 202 V HA 0.171 4.291 4.120 0.000 0.000 0.286 202 V C 1.317 177.400 176.094 -0.018 0.000 1.034 202 V CA 0.171 62.455 62.300 -0.026 0.000 1.045 202 V CB 0.942 32.743 31.823 -0.036 0.000 0.974 202 V HN 0.684 nan 8.190 nan 0.000 0.480 203 K N 6.289 126.680 120.400 -0.015 0.000 2.276 203 K HA 0.177 4.497 4.320 0.000 0.000 0.259 203 K C -1.447 175.152 176.600 -0.001 0.000 1.001 203 K CA -1.210 55.073 56.287 -0.006 0.000 0.927 203 K CB 0.376 32.874 32.500 -0.004 0.000 0.969 203 K HN 0.359 nan 8.250 nan 0.000 0.490 204 P HA -0.146 nan 4.420 nan 0.000 0.219 204 P C 0.156 177.468 177.300 0.019 0.000 1.146 204 P CA 1.260 64.365 63.100 0.008 0.000 0.808 204 P CB 0.261 31.966 31.700 0.008 0.000 0.779 205 E N -0.499 119.717 120.200 0.027 0.000 2.347 205 E HA 0.070 4.421 4.350 0.000 0.000 0.196 205 E C 1.348 177.987 176.600 0.065 0.000 1.008 205 E CA 0.366 56.794 56.400 0.047 0.000 0.852 205 E CB -0.923 28.805 29.700 0.047 0.000 0.783 205 E HN 0.163 nan 8.360 nan 0.000 0.505 206 G N 0.794 109.621 108.800 0.044 0.000 2.356 206 G HA2 0.095 4.056 3.960 0.000 0.000 0.273 206 G HA3 0.095 4.056 3.960 0.000 0.000 0.273 206 G C 0.510 175.446 174.900 0.060 0.000 1.213 206 G CA -0.361 44.772 45.100 0.056 0.000 0.955 206 G HN -0.062 nan 8.290 nan 0.000 0.454 207 K N 1.497 121.976 120.400 0.132 0.000 2.474 207 K HA 0.108 4.428 4.320 0.000 0.000 0.204 207 K C -0.434 176.133 176.600 -0.056 0.000 1.220 207 K CA 0.148 56.473 56.287 0.064 0.000 0.966 207 K CB 1.021 33.626 32.500 0.175 0.000 1.049 207 K HN 0.594 nan 8.250 nan 0.000 0.554 208 W N 0.971 122.310 121.300 0.066 0.000 2.936 208 W HA 0.520 5.180 4.660 0.000 0.000 0.338 208 W C -0.821 175.772 176.519 0.124 0.000 1.121 208 W CA -0.649 56.750 57.345 0.090 0.000 1.209 208 W CB 1.164 30.697 29.460 0.121 0.000 1.420 208 W HN -0.217 nan 8.180 nan 0.000 0.516 209 L N 3.416 124.860 121.223 0.368 0.000 2.322 209 L HA 0.553 4.893 4.340 0.000 0.000 0.281 209 L C -1.459 175.704 176.870 0.488 0.000 1.014 209 L CA -0.945 54.066 54.840 0.285 0.000 0.815 209 L CB 1.019 43.100 42.059 0.037 0.000 1.247 209 L HN 0.515 nan 8.230 nan 0.000 0.421 210 Y N 4.905 125.411 120.300 0.343 0.000 2.328 210 Y HA 0.712 5.262 4.550 0.000 0.000 0.337 210 Y C -0.478 175.574 175.900 0.255 0.000 0.966 210 Y CA -0.672 57.641 58.100 0.355 0.000 1.136 210 Y CB 1.500 40.213 38.460 0.422 0.000 1.170 210 Y HN 0.669 nan 8.280 nan 0.000 0.470 211 A N 6.036 128.761 122.820 -0.157 0.000 2.318 211 A HA 0.694 5.015 4.320 0.000 0.000 0.324 211 A C -1.150 176.218 177.584 -0.360 0.000 1.170 211 A CA -0.676 51.259 52.037 -0.169 0.000 0.810 211 A CB 0.649 19.615 19.000 -0.055 0.000 1.198 211 A HN 0.826 nan 8.150 nan 0.000 0.484 212 E N 1.572 121.656 120.200 -0.192 0.000 2.367 212 E HA 0.668 5.018 4.350 0.000 0.000 0.273 212 E C 0.107 176.730 176.600 0.038 0.000 0.903 212 E CA -0.893 55.445 56.400 -0.104 0.000 0.764 212 E CB 1.591 31.274 29.700 -0.028 0.000 1.252 212 E HN 0.673 nan 8.360 nan 0.000 0.446 213 G N 0.075 108.935 108.800 0.100 0.000 2.528 213 G HA2 0.428 4.388 3.960 0.000 0.000 0.289 213 G HA3 0.428 4.388 3.960 0.000 0.000 0.289 213 G C 0.522 175.530 174.900 0.180 0.000 1.192 213 G CA -0.411 44.810 45.100 0.200 0.000 0.921 213 G HN 0.642 nan 8.290 nan 0.000 0.512 214 A N -0.110 122.843 122.820 0.221 0.000 2.167 214 A HA 0.126 4.446 4.320 0.000 0.000 0.214 214 A C 1.200 178.809 177.584 0.042 0.000 1.151 214 A CA 1.005 53.112 52.037 0.118 0.000 0.735 214 A CB -0.510 18.566 19.000 0.126 0.000 0.802 214 A HN 0.742 nan 8.150 nan 0.000 0.467 215 D N -0.812 119.621 120.400 0.055 0.000 2.358 215 D HA 0.377 5.017 4.640 0.000 0.000 0.244 215 D C 1.148 177.459 176.300 0.018 0.000 1.163 215 D CA 0.201 54.172 54.000 -0.048 0.000 0.945 215 D CB 0.957 41.700 40.800 -0.095 0.000 1.152 215 D HN 0.007 nan 8.370 nan 0.000 0.451 216 A N 1.022 123.839 122.820 -0.005 0.000 1.940 216 A HA -0.215 4.105 4.320 0.000 0.000 0.219 216 A C 2.181 179.805 177.584 0.067 0.000 1.176 216 A CA 2.564 54.617 52.037 0.027 0.000 0.631 216 A CB -1.025 17.983 19.000 0.014 0.000 0.814 216 A HN 0.700 nan 8.150 nan 0.000 0.446 217 S N -0.770 114.988 115.700 0.097 0.000 2.423 217 S HA -0.095 4.375 4.470 0.000 0.000 0.231 217 S C 1.501 176.164 174.600 0.104 0.000 1.014 217 S CA 1.860 60.134 58.200 0.123 0.000 0.965 217 S CB -0.443 62.874 63.200 0.195 0.000 0.785 217 S HN 2.046 nan 8.310 nan 0.000 0.495 218 S N 2.271 118.041 115.700 0.118 0.000 1.703 218 S HA -0.461 4.009 4.470 0.000 0.000 0.232 218 S C 0.713 175.368 174.600 0.092 0.000 0.865 218 S CA 1.750 60.019 58.200 0.114 0.000 1.462 218 S CB -2.953 60.319 63.200 0.119 0.000 1.879 218 S HN 1.191 nan 8.310 nan 0.000 0.532 219 N N 2.388 121.118 118.700 0.050 0.000 2.735 219 N HA -0.147 4.593 4.740 0.000 0.000 0.248 219 N C 0.197 175.696 175.510 -0.017 0.000 1.083 219 N CA 1.012 54.058 53.050 -0.006 0.000 0.703 219 N CB -1.681 36.826 38.487 0.032 0.000 1.005 219 N HN 1.472 nan 8.380 nan 0.000 0.550 220 G N 0.894 109.691 108.800 -0.004 0.000 2.340 220 G HA2 0.305 4.265 3.960 0.000 0.000 0.245 220 G HA3 0.305 4.265 3.960 0.000 0.000 0.245 220 G C 0.100 174.957 174.900 -0.072 0.000 1.294 220 G CA 0.003 44.981 45.100 -0.204 0.000 0.896 220 G HN 0.281 nan 8.290 nan 0.000 0.522 221 R N 0.886 121.264 120.500 -0.204 0.000 2.725 221 R HA 0.480 4.820 4.340 0.000 0.000 0.277 221 R C -0.820 175.528 176.300 0.080 0.000 0.987 221 R CA -0.779 55.308 56.100 -0.021 0.000 0.901 221 R CB 2.071 32.292 30.300 -0.131 0.000 1.207 221 R HN 0.496 nan 8.270 nan 0.000 0.463 222 S N 1.917 117.683 115.700 0.110 0.000 2.489 222 S HA 0.692 5.162 4.470 0.000 0.000 0.291 222 S C -0.851 173.793 174.600 0.074 0.000 1.151 222 S CA -0.432 57.931 58.200 0.271 0.000 1.082 222 S CB 0.659 63.955 63.200 0.161 0.000 1.019 222 S HN 0.289 nan 8.310 nan 0.000 0.492 223 F N 3.039 123.129 119.950 0.233 0.000 2.540 223 F HA 0.477 5.004 4.527 0.000 0.000 0.317 223 F C -2.294 173.358 175.800 -0.248 0.000 1.104 223 F CA -2.441 55.505 58.000 -0.090 0.000 0.913 223 F CB 1.590 40.479 39.000 -0.185 0.000 1.170 223 F HN 0.290 nan 8.300 nan 0.000 0.450 224 P HA 0.035 nan 4.420 nan 0.000 0.271 224 P C 0.578 177.623 177.300 -0.424 0.000 1.218 224 P CA -0.305 62.279 63.100 -0.859 0.000 0.780 224 P CB 0.988 32.236 31.700 -0.752 0.000 0.901 225 M N 2.263 121.631 119.600 -0.387 0.000 2.213 225 M HA -0.168 4.312 4.480 0.000 0.000 0.263 225 M C 1.941 178.105 176.300 -0.226 0.000 1.062 225 M CA 1.739 56.894 55.300 -0.240 0.000 1.105 225 M CB -1.160 31.331 32.600 -0.182 0.000 1.385 225 M HN 0.511 nan 8.290 nan 0.000 0.417 226 E N -0.552 119.515 120.200 -0.222 0.000 2.110 226 E HA -0.292 4.058 4.350 0.000 0.000 0.193 226 E C 1.905 178.379 176.600 -0.209 0.000 0.988 226 E CA 1.475 57.772 56.400 -0.172 0.000 0.804 226 E CB -0.040 29.589 29.700 -0.117 0.000 0.745 226 E HN 0.376 nan 8.360 nan 0.000 0.458 227 K N 0.329 120.568 120.400 -0.268 0.000 2.025 227 K HA -0.089 4.231 4.320 0.000 0.000 0.207 227 K C 1.960 178.299 176.600 -0.434 0.000 1.049 227 K CA 1.425 57.461 56.287 -0.418 0.000 0.933 227 K CB -0.563 31.523 32.500 -0.690 0.000 0.714 227 K HN 0.057 nan 8.250 nan 0.000 0.438 228 V N 0.992 120.675 119.914 -0.384 0.000 2.278 228 V HA -0.293 3.827 4.120 0.000 0.000 0.251 228 V C 2.285 178.181 176.094 -0.330 0.000 1.062 228 V CA 1.964 64.027 62.300 -0.395 0.000 1.038 228 V CB -0.500 31.126 31.823 -0.328 0.000 0.646 228 V HN 0.384 nan 8.190 nan 0.000 0.447 229 M N -0.728 118.716 119.600 -0.261 0.000 2.558 229 M HA 0.018 4.498 4.480 0.000 0.000 0.255 229 M C 1.628 177.806 176.300 -0.204 0.000 1.113 229 M CA 0.878 56.052 55.300 -0.210 0.000 1.097 229 M CB -1.026 31.476 32.600 -0.163 0.000 1.426 229 M HN 0.454 nan 8.290 nan 0.000 0.488 230 D N 1.662 121.921 120.400 -0.235 0.000 2.191 230 D HA -0.106 4.534 4.640 0.000 0.000 0.221 230 D C 0.652 176.808 176.300 -0.240 0.000 1.006 230 D CA 1.692 55.562 54.000 -0.216 0.000 0.910 230 D CB 0.271 40.936 40.800 -0.224 0.000 1.031 230 D HN 0.333 nan 8.370 nan 0.000 0.447 231 D N -0.663 119.551 120.400 -0.310 0.000 2.602 231 D HA 0.081 4.721 4.640 0.000 0.000 0.265 231 D C -0.533 175.522 176.300 -0.407 0.000 1.454 231 D CA -0.296 53.516 54.000 -0.313 0.000 0.795 231 D CB -0.337 40.301 40.800 -0.271 0.000 1.140 231 D HN 0.037 nan 8.370 nan 0.000 0.486 232 V N 1.741 121.376 119.914 -0.465 0.000 2.555 232 V HA 0.294 4.414 4.120 0.000 0.000 0.286 232 V C 0.489 176.293 176.094 -0.484 0.000 1.044 232 V CA -0.108 61.863 62.300 -0.548 0.000 1.026 232 V CB 1.191 32.636 31.823 -0.630 0.000 0.981 232 V HN 0.361 nan 8.190 nan 0.000 0.480 233 M N 5.204 124.494 119.600 -0.517 0.000 2.535 233 M HA 0.582 5.062 4.480 0.000 0.000 0.314 233 M C -1.412 174.593 176.300 -0.492 0.000 1.153 233 M CA -1.030 53.989 55.300 -0.468 0.000 0.924 233 M CB 1.902 34.238 32.600 -0.439 0.000 1.710 233 M HN 0.566 nan 8.290 nan 0.000 0.451 234 L N 4.247 125.187 121.223 -0.472 0.000 2.282 234 L HA 0.589 4.929 4.340 0.000 0.000 0.287 234 L C -0.619 175.829 176.870 -0.704 0.000 1.075 234 L CA 0.167 54.730 54.840 -0.462 0.000 0.839 234 L CB 0.508 42.363 42.059 -0.340 0.000 1.219 234 L HN 0.738 nan 8.230 nan 0.000 0.434 235 A N 4.193 126.680 122.820 -0.555 0.000 2.309 235 A HA 0.573 4.894 4.320 0.000 0.000 0.298 235 A C -0.067 177.282 177.584 -0.391 0.000 1.165 235 A CA -0.340 51.393 52.037 -0.506 0.000 0.821 235 A CB 0.190 19.034 19.000 -0.258 0.000 1.102 235 A HN 0.719 nan 8.150 nan 0.000 0.500 236 F N 0.457 120.384 119.950 -0.039 0.000 2.680 236 F HA 0.386 4.913 4.527 0.000 0.000 0.290 236 F C -0.157 175.424 175.800 -0.365 0.000 1.114 236 F CA -0.469 57.399 58.000 -0.220 0.000 1.333 236 F CB -0.158 38.635 39.000 -0.345 0.000 1.091 236 F HN 0.381 nan 8.300 nan 0.000 0.606 237 F N 0.364 120.442 119.950 0.214 0.000 2.508 237 F HA 0.739 5.266 4.527 0.000 0.000 0.325 237 F C -0.049 175.818 175.800 0.112 0.000 1.090 237 F CA -1.564 56.531 58.000 0.159 0.000 0.945 237 F CB 1.651 40.726 39.000 0.124 0.000 1.156 237 F HN -0.189 nan 8.300 nan 0.000 0.463 238 A N 2.322 125.266 122.820 0.207 0.000 2.402 238 A HA 0.598 4.918 4.320 0.000 0.000 0.291 238 A C -0.528 177.018 177.584 -0.064 0.000 1.051 238 A CA -0.876 51.117 52.037 -0.073 0.000 0.716 238 A CB 0.528 19.452 19.000 -0.125 0.000 1.223 238 A HN 0.803 nan 8.150 nan 0.000 0.425 239 N N 1.178 119.796 118.700 -0.136 0.000 2.725 239 N HA -0.212 4.528 4.740 0.000 0.000 0.251 239 N C 1.113 176.629 175.510 0.010 0.000 1.031 239 N CA 2.780 55.786 53.050 -0.073 0.000 0.720 239 N CB -1.084 37.353 38.487 -0.084 0.000 0.930 239 N HN 2.231 nan 8.380 nan 0.000 0.543 240 G N -1.194 107.630 108.800 0.041 0.000 2.317 240 G HA2 -0.330 3.631 3.960 0.000 0.000 0.227 240 G HA3 -0.330 3.631 3.960 0.000 0.000 0.227 240 G C -0.042 174.962 174.900 0.172 0.000 1.042 240 G CA 0.744 45.876 45.100 0.054 0.000 0.623 240 G HN 0.828 nan 8.290 nan 0.000 0.509 241 E N 0.392 120.744 120.200 0.254 0.000 2.334 241 E HA 0.787 5.138 4.350 0.000 0.000 0.256 241 E C 0.442 177.264 176.600 0.370 0.000 0.958 241 E CA -0.541 56.065 56.400 0.343 0.000 0.821 241 E CB 1.360 31.199 29.700 0.231 0.000 1.269 241 E HN 1.119 nan 8.360 nan 0.000 0.413 242 A N 1.118 124.090 122.820 0.253 0.000 2.507 242 A HA 0.166 4.487 4.320 0.000 0.000 0.235 242 A C 0.482 178.161 177.584 0.159 0.000 1.070 242 A CA -0.335 51.766 52.037 0.106 0.000 0.768 242 A CB -0.308 18.800 19.000 0.179 0.000 1.011 242 A HN 0.538 nan 8.150 nan 0.000 0.502 243 L N 2.215 123.528 121.223 0.151 0.000 2.573 243 L HA -0.010 4.330 4.340 0.000 0.000 0.290 243 L C 0.961 177.954 176.870 0.205 0.000 1.247 243 L CA -0.071 54.882 54.840 0.188 0.000 0.876 243 L CB -0.036 42.118 42.059 0.159 0.000 1.123 243 L HN 0.689 nan 8.230 nan 0.000 0.505 244 R N 2.470 123.061 120.500 0.152 0.000 2.694 244 R HA 0.004 4.344 4.340 0.000 0.000 0.268 244 R C 1.076 177.390 176.300 0.022 0.000 1.061 244 R CA -0.186 55.920 56.100 0.011 0.000 1.133 244 R CB 0.190 30.438 30.300 -0.087 0.000 1.020 244 R HN 0.545 nan 8.270 nan 0.000 0.475 245 K N 1.979 122.352 120.400 -0.045 0.000 2.034 245 K HA -0.216 4.104 4.320 0.000 0.000 0.214 245 K C 1.376 178.112 176.600 0.227 0.000 1.051 245 K CA 2.162 58.500 56.287 0.086 0.000 0.931 245 K CB 0.122 32.601 32.500 -0.035 0.000 0.715 245 K HN 0.616 nan 8.250 nan 0.000 0.446 246 E N -0.409 119.800 120.200 0.015 0.000 2.418 246 E HA -0.173 4.177 4.350 0.000 0.000 0.197 246 E C 0.403 177.026 176.600 0.038 0.000 1.026 246 E CA 1.230 57.682 56.400 0.088 0.000 0.862 246 E CB -0.253 29.423 29.700 -0.040 0.000 0.799 246 E HN 0.657 nan 8.360 nan 0.000 0.518 247 H N -0.481 118.608 119.070 0.032 0.000 2.542 247 H HA 0.364 4.920 4.556 0.000 0.000 0.283 247 H C 0.626 175.791 175.328 -0.271 0.000 1.059 247 H CA -0.067 55.919 56.048 -0.103 0.000 1.162 247 H CB 1.124 30.852 29.762 -0.058 0.000 1.539 247 H HN 0.368 nan 8.280 nan 0.000 0.543 248 G N 0.539 109.096 108.800 -0.404 0.000 2.159 248 G HA2 -0.296 3.664 3.960 0.000 0.000 0.170 248 G HA3 -0.296 3.664 3.960 0.000 0.000 0.170 248 G C -0.242 174.516 174.900 -0.237 0.000 1.007 248 G CA -0.565 43.986 45.100 -0.915 0.000 0.672 248 G HN 0.449 nan 8.290 nan 0.000 0.507 249 Y N 2.408 122.702 120.300 -0.010 0.000 2.895 249 Y HA 0.299 4.849 4.550 0.000 0.000 0.334 249 Y C -0.892 175.076 175.900 0.114 0.000 1.261 249 Y CA 0.307 58.421 58.100 0.024 0.000 1.560 249 Y CB 1.019 39.489 38.460 0.017 0.000 1.253 249 Y HN 0.089 nan 8.280 nan 0.000 0.582 250 P HA 0.262 nan 4.420 nan 0.000 0.267 250 P C -1.147 175.900 177.300 -0.422 0.000 1.289 250 P CA 0.505 62.970 63.100 -1.059 0.000 0.866 250 P CB 0.513 31.169 31.700 -1.740 0.000 1.309 251 A N 0.704 123.408 122.820 -0.193 0.000 2.513 251 A HA 0.676 4.996 4.320 0.000 0.000 0.296 251 A C -0.644 176.932 177.584 -0.013 0.000 1.052 251 A CA -0.701 51.343 52.037 0.010 0.000 0.714 251 A CB 1.686 20.727 19.000 0.068 0.000 1.279 251 A HN 0.138 nan 8.150 nan 0.000 0.397 252 R N 1.913 122.373 120.500 -0.067 0.000 2.808 252 R HA 0.824 5.164 4.340 0.000 0.000 0.272 252 R C -1.550 174.634 176.300 -0.193 0.000 0.995 252 R CA -0.897 55.134 56.100 -0.115 0.000 0.917 252 R CB 1.090 31.320 30.300 -0.118 0.000 1.217 252 R HN 0.504 nan 8.270 nan 0.000 0.471 253 L N 1.769 122.871 121.223 -0.202 0.000 2.371 253 L HA 0.406 4.746 4.340 0.000 0.000 0.272 253 L C -0.444 176.108 176.870 -0.530 0.000 1.124 253 L CA -0.980 53.646 54.840 -0.356 0.000 0.816 253 L CB 1.579 43.443 42.059 -0.325 0.000 1.129 253 L HN 0.360 nan 8.230 nan 0.000 0.448 254 V N 3.897 123.309 119.914 -0.837 0.000 2.448 254 V HA 0.333 4.454 4.120 0.000 0.000 0.295 254 V C -0.120 175.136 176.094 -1.397 0.000 1.025 254 V CA -0.480 60.945 62.300 -1.459 0.000 0.859 254 V CB 2.088 33.165 31.823 -1.243 0.000 0.988 254 V HN 0.457 nan 8.190 nan 0.000 0.431 255 V N 6.713 125.456 119.914 -1.952 0.000 2.383 255 V HA 0.294 4.415 4.120 0.000 0.000 0.264 255 V C -2.582 173.111 176.094 -0.669 0.000 1.001 255 V CA -1.780 59.886 62.300 -1.056 0.000 0.828 255 V CB 1.249 32.693 31.823 -0.631 0.000 1.069 255 V HN 0.698 nan 8.190 nan 0.000 0.451 256 P HA 0.211 nan 4.420 nan 0.000 0.263 256 P C 1.201 178.437 177.300 -0.106 0.000 1.195 256 P CA 1.627 64.568 63.100 -0.265 0.000 0.762 256 P CB 0.730 32.281 31.700 -0.248 0.000 0.799 257 G N 0.869 109.643 108.800 -0.043 0.000 2.205 257 G HA2 -0.212 3.748 3.960 0.000 0.000 0.261 257 G HA3 -0.212 3.748 3.960 0.000 0.000 0.261 257 G C -0.408 174.820 174.900 0.547 0.000 0.980 257 G CA -0.501 44.703 45.100 0.173 0.000 0.632 257 G HN 0.341 nan 8.290 nan 0.000 0.533 258 W N 2.225 123.649 121.300 0.207 0.000 2.516 258 W HA 0.609 5.269 4.660 0.000 0.000 0.343 258 W C 0.778 177.528 176.519 0.384 0.000 1.094 258 W CA -1.485 56.035 57.345 0.293 0.000 1.250 258 W CB 0.507 30.078 29.460 0.184 0.000 1.308 258 W HN 0.422 nan 8.180 nan 0.000 0.588 259 E N 0.293 120.766 120.200 0.454 0.000 2.481 259 E HA 0.100 4.451 4.350 0.000 0.000 0.263 259 E C 1.273 177.992 176.600 0.198 0.000 0.992 259 E CA 0.613 57.172 56.400 0.266 0.000 0.938 259 E CB 0.579 30.375 29.700 0.160 0.000 0.933 259 E HN 0.635 nan 8.360 nan 0.000 0.453 260 G N 3.412 112.200 108.800 -0.020 0.000 2.475 260 G HA2 -0.397 3.564 3.960 0.000 0.000 0.220 260 G HA3 -0.397 3.564 3.960 0.000 0.000 0.220 260 G C 1.326 176.201 174.900 -0.043 0.000 1.125 260 G CA 0.904 45.867 45.100 -0.228 0.000 0.755 260 G HN 0.833 nan 8.290 nan 0.000 0.565 261 N N 0.060 118.682 118.700 -0.130 0.000 2.272 261 N HA -0.109 4.631 4.740 0.000 0.000 0.185 261 N C 2.028 177.512 175.510 -0.043 0.000 1.014 261 N CA 0.935 53.843 53.050 -0.237 0.000 0.870 261 N CB -0.130 37.791 38.487 -0.942 0.000 0.975 261 N HN 0.188 nan 8.380 nan 0.000 0.433 262 M N -0.632 119.035 119.600 0.112 0.000 2.476 262 M HA -0.069 4.412 4.480 0.000 0.000 0.262 262 M C -0.134 176.381 176.300 0.359 0.000 1.079 262 M CA 0.413 55.829 55.300 0.194 0.000 1.104 262 M CB -0.857 31.870 32.600 0.213 0.000 1.409 262 M HN 0.164 nan 8.290 nan 0.000 0.467 263 W N 1.876 123.183 121.300 0.012 0.000 1.606 263 W HA 0.278 4.938 4.660 0.000 0.000 0.455 263 W C -0.033 176.445 176.519 -0.069 0.000 0.711 263 W CA -0.984 56.335 57.345 -0.044 0.000 1.876 263 W CB -1.450 27.955 29.460 -0.093 0.000 1.776 263 W HN -0.268 nan 8.180 nan 0.000 0.229 264 V N 3.309 123.301 119.914 0.130 0.000 2.509 264 V HA -0.095 4.025 4.120 0.000 0.000 0.297 264 V C 0.856 176.943 176.094 -0.012 0.000 1.014 264 V CA -0.095 62.244 62.300 0.065 0.000 1.127 264 V CB -0.146 31.712 31.823 0.058 0.000 0.925 264 V HN 0.221 nan 8.190 nan 0.000 0.480 265 K N 4.689 125.036 120.400 -0.088 0.000 2.087 265 K HA 0.301 4.622 4.320 0.000 0.000 0.255 265 K C -0.162 176.385 176.600 -0.088 0.000 0.988 265 K CA -0.581 55.483 56.287 -0.372 0.000 0.915 265 K CB 0.791 32.670 32.500 -1.035 0.000 1.043 265 K HN 0.736 nan 8.250 nan 0.000 0.457 266 W N -0.240 121.138 121.300 0.131 0.000 5.361 266 W HA -0.187 4.473 4.660 0.000 0.000 0.385 266 W C -0.536 176.097 176.519 0.191 0.000 1.458 266 W CA -0.174 57.267 57.345 0.160 0.000 0.922 266 W CB -2.525 27.010 29.460 0.126 0.000 2.606 266 W HN 0.194 nan 8.180 nan 0.000 1.450 267 V N 1.754 121.849 119.914 0.301 0.000 2.540 267 V HA -0.069 4.051 4.120 0.000 0.000 0.297 267 V C 1.721 177.950 176.094 0.226 0.000 1.024 267 V CA 1.613 64.041 62.300 0.213 0.000 1.105 267 V CB 0.782 32.680 31.823 0.125 0.000 0.938 267 V HN 0.366 nan 8.190 nan 0.000 0.482 268 R N 4.185 124.752 120.500 0.112 0.000 2.316 268 R HA 0.356 4.697 4.340 0.000 0.000 0.201 268 R C 0.874 177.179 176.300 0.007 0.000 0.888 268 R CA -0.290 55.811 56.100 0.002 0.000 1.041 268 R CB 0.752 31.054 30.300 0.003 0.000 1.115 268 R HN 0.560 nan 8.270 nan 0.000 0.559 269 R N 0.798 121.323 120.500 0.042 0.000 2.566 269 R HA 0.394 4.734 4.340 0.000 0.000 0.271 269 R C -1.811 174.518 176.300 0.049 0.000 1.071 269 R CA -0.618 55.515 56.100 0.054 0.000 0.915 269 R CB 1.756 32.110 30.300 0.089 0.000 1.228 269 R HN 0.111 nan 8.270 nan 0.000 0.449 270 L N 3.481 124.730 121.223 0.043 0.000 2.345 270 L HA 0.554 4.894 4.340 0.000 0.000 0.274 270 L C 0.292 177.186 176.870 0.040 0.000 0.999 270 L CA -0.894 53.960 54.840 0.024 0.000 0.849 270 L CB 1.987 44.023 42.059 -0.038 0.000 1.220 270 L HN 0.768 nan 8.230 nan 0.000 0.422 271 G N 4.330 113.198 108.800 0.113 0.000 2.356 271 G HA2 0.633 4.593 3.960 0.000 0.000 0.322 271 G HA3 0.633 4.593 3.960 0.000 0.000 0.322 271 G C -0.487 174.286 174.900 -0.211 0.000 1.125 271 G CA -0.429 44.630 45.100 -0.069 0.000 0.885 271 G HN 0.284 nan 8.290 nan 0.000 0.467 272 I N 2.047 122.387 120.570 -0.384 0.000 2.321 272 I HA 0.415 4.585 4.170 0.000 0.000 0.291 272 I C -0.705 175.165 176.117 -0.411 0.000 0.998 272 I CA -1.073 60.085 61.300 -0.237 0.000 1.227 272 I CB 0.574 38.504 38.000 -0.116 0.000 1.368 272 I HN 0.367 nan 8.210 nan 0.000 0.466 273 Y N 3.421 123.805 120.300 0.139 0.000 2.633 273 Y HA 0.285 4.835 4.550 0.000 0.000 0.339 273 Y C 1.012 177.013 175.900 0.169 0.000 1.045 273 Y CA -1.001 57.168 58.100 0.115 0.000 1.098 273 Y CB 1.035 39.535 38.460 0.067 0.000 1.296 273 Y HN 0.559 nan 8.280 nan 0.000 0.494 274 D N -0.778 119.804 120.400 0.304 0.000 2.339 274 D HA 0.088 4.728 4.640 0.000 0.000 0.217 274 D C -0.362 176.122 176.300 0.307 0.000 1.050 274 D CA 0.243 54.401 54.000 0.263 0.000 0.856 274 D CB 0.153 41.055 40.800 0.170 0.000 0.922 274 D HN 0.642 nan 8.370 nan 0.000 0.518 275 K N -1.611 118.900 120.400 0.185 0.000 2.578 275 K HA 0.692 5.012 4.320 0.000 0.000 0.287 275 K C -1.143 175.036 176.600 -0.702 0.000 1.010 275 K CA -1.189 54.996 56.287 -0.171 0.000 0.889 275 K CB 1.197 33.649 32.500 -0.080 0.000 1.514 275 K HN -0.117 nan 8.250 nan 0.000 0.424 276 A N 0.910 122.884 122.820 -1.411 0.000 2.498 276 A HA 0.230 4.550 4.320 0.000 0.000 0.239 276 A C 1.041 178.336 177.584 -0.482 0.000 1.068 276 A CA -0.471 50.860 52.037 -1.177 0.000 0.766 276 A CB 0.239 18.452 19.000 -1.312 0.000 1.003 276 A HN 0.542 nan 8.150 nan 0.000 0.497 277 V N 1.726 121.438 119.914 -0.336 0.000 2.515 277 V HA -0.125 3.995 4.120 0.000 0.000 0.250 277 V C 0.757 176.749 176.094 -0.169 0.000 1.058 277 V CA 1.696 63.790 62.300 -0.343 0.000 1.064 277 V CB -1.445 30.051 31.823 -0.544 0.000 0.675 277 V HN 1.018 nan 8.190 nan 0.000 0.461 278 E N 1.102 121.280 120.200 -0.037 0.000 2.246 278 E HA -0.172 4.178 4.350 0.000 0.000 0.211 278 E C 0.461 177.091 176.600 0.050 0.000 1.278 278 E CA 0.387 56.826 56.400 0.065 0.000 0.694 278 E CB -1.530 28.197 29.700 0.046 0.000 1.166 278 E HN 0.786 nan 8.360 nan 0.000 0.370 279 S N -0.151 115.610 115.700 0.102 0.000 2.617 279 S HA 0.262 4.732 4.470 0.000 0.000 0.259 279 S C 1.238 175.914 174.600 0.128 0.000 1.301 279 S CA -0.651 57.623 58.200 0.124 0.000 0.984 279 S CB 2.250 65.604 63.200 0.257 0.000 0.954 279 S HN 0.404 nan 8.310 nan 0.000 0.572 280 R N 0.750 121.321 120.500 0.118 0.000 2.091 280 R HA -0.099 4.241 4.340 0.000 0.000 0.238 280 R C 0.847 177.234 176.300 0.145 0.000 1.136 280 R CA 1.588 57.754 56.100 0.109 0.000 0.959 280 R CB -0.815 29.543 30.300 0.097 0.000 0.856 280 R HN 0.748 nan 8.270 nan 0.000 0.437 281 E N 0.705 121.012 120.200 0.177 0.000 2.463 281 E HA -0.082 4.268 4.350 0.000 0.000 0.191 281 E C 0.492 177.288 176.600 0.327 0.000 1.083 281 E CA 0.447 57.013 56.400 0.276 0.000 0.872 281 E CB 0.149 29.970 29.700 0.201 0.000 0.966 281 E HN 0.678 nan 8.360 nan 0.000 0.491 282 E N -1.110 119.238 120.200 0.246 0.000 2.789 282 E HA 0.064 4.414 4.350 0.000 0.000 0.217 282 E C 0.804 177.520 176.600 0.193 0.000 0.970 282 E CA 0.239 56.802 56.400 0.271 0.000 1.201 282 E CB 0.253 30.153 29.700 0.334 0.000 1.069 282 E HN 0.071 nan 8.360 nan 0.000 0.499 283 T N -2.711 111.922 114.554 0.132 0.000 3.400 283 T HA 0.081 4.432 4.350 0.000 0.000 0.228 283 T C 1.978 176.710 174.700 0.054 0.000 0.992 283 T CA 0.750 62.890 62.100 0.067 0.000 1.222 283 T CB -0.180 68.718 68.868 0.051 0.000 1.236 283 T HN -0.003 nan 8.240 nan 0.000 0.357 284 S N 1.330 117.067 115.700 0.060 0.000 2.359 284 S HA 0.026 4.496 4.470 0.000 0.000 0.224 284 S C 0.575 175.207 174.600 0.053 0.000 1.035 284 S CA 0.877 59.109 58.200 0.053 0.000 1.018 284 S CB -0.467 62.769 63.200 0.059 0.000 0.876 284 S HN 0.384 nan 8.310 nan 0.000 0.448 285 K N -0.282 120.146 120.400 0.047 0.000 2.281 285 K HA 0.338 4.659 4.320 0.000 0.000 0.242 285 K C -0.606 175.919 176.600 -0.125 0.000 0.971 285 K CA -0.843 55.392 56.287 -0.087 0.000 0.834 285 K CB 0.497 32.889 32.500 -0.181 0.000 1.181 285 K HN 0.344 nan 8.250 nan 0.000 0.435 286 Y N -1.422 118.782 120.300 -0.160 0.000 3.589 286 Y HA -0.287 4.263 4.550 0.000 0.000 0.218 286 Y C 0.301 176.123 175.900 -0.131 0.000 1.234 286 Y CA 0.786 58.578 58.100 -0.513 0.000 1.576 286 Y CB -2.307 35.981 38.460 -0.287 0.000 1.487 286 Y HN 0.576 nan 8.280 nan 0.000 0.616 287 T N -3.014 111.581 114.554 0.069 0.000 2.893 287 T HA 0.704 5.054 4.350 0.000 0.000 0.291 287 T C -0.812 174.013 174.700 0.207 0.000 1.028 287 T CA -1.066 61.094 62.100 0.101 0.000 0.995 287 T CB 2.900 71.792 68.868 0.041 0.000 1.051 287 T HN 0.057 nan 8.240 nan 0.000 0.470 288 D N 2.403 122.884 120.400 0.134 0.000 2.454 288 D HA 0.331 4.971 4.640 0.000 0.000 0.247 288 D C -0.501 175.804 176.300 0.008 0.000 1.129 288 D CA -0.529 53.559 54.000 0.146 0.000 0.877 288 D CB 1.496 42.401 40.800 0.174 0.000 1.082 288 D HN 0.439 nan 8.370 nan 0.000 0.537 289 L N 2.469 123.674 121.223 -0.030 0.000 2.455 289 L HA 0.214 4.554 4.340 0.000 0.000 0.272 289 L C -0.328 176.477 176.870 -0.109 0.000 1.174 289 L CA 0.401 55.199 54.840 -0.070 0.000 0.869 289 L CB 0.225 42.239 42.059 -0.075 0.000 1.130 289 L HN 0.259 nan 8.230 nan 0.000 0.474 290 M N 5.809 125.352 119.600 -0.095 0.000 2.762 290 M HA 0.412 4.892 4.480 0.000 0.000 0.306 290 M C -1.529 174.716 176.300 -0.091 0.000 1.223 290 M CA -2.103 53.136 55.300 -0.101 0.000 0.896 290 M CB 0.664 33.215 32.600 -0.082 0.000 1.684 290 M HN 0.284 nan 8.290 nan 0.000 0.491 291 P HA -0.143 nan 4.420 nan 0.000 0.219 291 P C 0.474 177.740 177.300 -0.058 0.000 1.146 291 P CA 1.327 64.384 63.100 -0.072 0.000 0.808 291 P CB -0.035 31.628 31.700 -0.063 0.000 0.779 292 D N -1.855 118.513 120.400 -0.054 0.000 2.349 292 D HA 0.053 4.693 4.640 0.000 0.000 0.224 292 D C 1.455 177.727 176.300 -0.047 0.000 1.029 292 D CA 0.724 54.696 54.000 -0.046 0.000 0.879 292 D CB -0.861 39.913 40.800 -0.043 0.000 0.906 292 D HN 0.232 nan 8.370 nan 0.000 0.528 293 G N 0.249 109.017 108.800 -0.053 0.000 2.199 293 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 293 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 293 G C 0.443 175.312 174.900 -0.052 0.000 0.982 293 G CA 0.071 45.141 45.100 -0.050 0.000 0.632 293 G HN 0.480 nan 8.290 nan 0.000 0.529 294 R N 0.441 120.906 120.500 -0.057 0.000 2.583 294 R HA 0.721 5.062 4.340 0.000 0.000 0.268 294 R C 0.215 176.474 176.300 -0.070 0.000 1.101 294 R CA 0.270 56.331 56.100 -0.065 0.000 1.180 294 R CB 0.950 31.209 30.300 -0.068 0.000 1.128 294 R HN 0.682 nan 8.270 nan 0.000 0.568 295 A N 1.200 123.972 122.820 -0.079 0.000 2.449 295 A HA 0.453 4.773 4.320 0.000 0.000 0.302 295 A C -0.739 176.784 177.584 -0.102 0.000 1.048 295 A CA -0.865 51.127 52.037 -0.075 0.000 0.708 295 A CB 1.256 20.223 19.000 -0.055 0.000 1.274 295 A HN 0.648 nan 8.150 nan 0.000 0.410 296 R N 1.061 121.505 120.500 -0.093 0.000 2.491 296 R HA 0.343 4.683 4.340 0.000 0.000 0.283 296 R C 0.140 176.350 176.300 -0.151 0.000 1.072 296 R CA 0.034 56.054 56.100 -0.133 0.000 1.048 296 R CB 0.740 30.973 30.300 -0.113 0.000 0.983 296 R HN 0.800 nan 8.270 nan 0.000 0.450 297 K N 1.238 121.477 120.400 -0.268 0.000 2.258 297 K HA 0.295 4.616 4.320 0.000 0.000 0.236 297 K C -0.787 175.630 176.600 -0.307 0.000 1.008 297 K CA -0.796 55.303 56.287 -0.313 0.000 0.869 297 K CB 1.071 33.217 32.500 -0.590 0.000 1.171 297 K HN 0.425 nan 8.250 nan 0.000 0.447 298 W N 0.444 121.521 121.300 -0.371 0.000 5.361 298 W HA -0.168 4.492 4.660 0.000 0.000 0.385 298 W C -0.299 175.503 176.519 -1.194 0.000 1.458 298 W CA 0.947 57.716 57.345 -0.960 0.000 0.922 298 W CB -2.971 25.861 29.460 -1.047 0.000 2.606 298 W HN 0.747 nan 8.180 nan 0.000 1.450 299 T N -2.396 111.908 114.554 -0.416 0.000 3.414 299 T HA 0.267 4.617 4.350 0.000 0.000 0.304 299 T C 1.132 175.700 174.700 -0.220 0.000 1.241 299 T CA -0.324 61.550 62.100 -0.377 0.000 1.076 299 T CB 0.281 68.947 68.868 -0.337 0.000 1.134 299 T HN 0.182 nan 8.240 nan 0.000 0.759 300 W N 1.837 122.923 121.300 -0.358 0.000 2.480 300 W HA 0.166 4.827 4.660 0.000 0.000 0.299 300 W C 0.579 176.767 176.519 -0.551 0.000 1.187 300 W CA -0.461 56.479 57.345 -0.676 0.000 1.347 300 W CB -0.751 27.689 29.460 -1.699 0.000 1.121 300 W HN 0.337 nan 8.180 nan 0.000 0.533 301 V N 3.442 123.204 119.914 -0.254 0.000 2.715 301 V HA 0.018 4.138 4.120 0.000 0.000 0.299 301 V C 0.499 176.713 176.094 0.200 0.000 1.054 301 V CA -0.132 62.178 62.300 0.017 0.000 1.077 301 V CB 0.427 32.292 31.823 0.070 0.000 0.972 301 V HN -0.133 nan 8.190 nan 0.000 0.484 302 M N 3.672 123.487 119.600 0.358 0.000 2.113 302 M HA 0.401 4.881 4.480 0.000 0.000 0.352 302 M C -0.301 176.149 176.300 0.251 0.000 1.170 302 M CA -0.487 55.060 55.300 0.413 0.000 1.053 302 M CB 0.677 33.633 32.600 0.593 0.000 1.601 302 M HN 0.589 nan 8.290 nan 0.000 0.459 303 D N 1.673 122.128 120.400 0.093 0.000 2.383 303 D HA 0.437 5.077 4.640 0.000 0.000 0.248 303 D C 0.125 176.299 176.300 -0.210 0.000 1.170 303 D CA -0.129 53.768 54.000 -0.171 0.000 0.977 303 D CB 0.913 41.549 40.800 -0.272 0.000 1.120 303 D HN 0.668 nan 8.370 nan 0.000 0.481 304 A N 0.912 123.529 122.820 -0.338 0.000 2.540 304 A HA 0.239 4.559 4.320 0.000 0.000 0.239 304 A C 0.382 177.782 177.584 -0.307 0.000 1.061 304 A CA 0.603 52.496 52.037 -0.240 0.000 0.758 304 A CB 0.021 18.997 19.000 -0.040 0.000 0.991 304 A HN 0.496 nan 8.150 nan 0.000 0.502 305 K N 0.347 120.355 120.400 -0.654 0.000 2.556 305 K HA 0.597 4.917 4.320 0.000 0.000 0.274 305 K C -1.013 174.953 176.600 -1.056 0.000 0.966 305 K CA 0.002 55.766 56.287 -0.871 0.000 0.865 305 K CB 1.813 33.641 32.500 -1.120 0.000 1.444 305 K HN 1.154 nan 8.250 nan 0.000 0.433 306 S N 0.301 115.578 115.700 -0.706 0.000 2.588 306 S HA 0.711 5.181 4.470 0.000 0.000 0.269 306 S C -1.807 172.749 174.600 -0.074 0.000 1.157 306 S CA -0.753 57.241 58.200 -0.343 0.000 0.824 306 S CB 1.891 65.005 63.200 -0.144 0.000 1.126 306 S HN 0.489 nan 8.310 nan 0.000 0.464 307 V N 1.627 121.676 119.914 0.225 0.000 2.891 307 V HA 0.521 4.641 4.120 0.000 0.000 0.304 307 V C -1.463 174.848 176.094 0.362 0.000 1.171 307 V CA -0.979 61.468 62.300 0.246 0.000 0.943 307 V CB 1.762 33.745 31.823 0.266 0.000 1.037 307 V HN 1.031 nan 8.190 nan 0.000 0.427 308 I N 5.729 126.532 120.570 0.388 0.000 2.436 308 I HA 0.192 4.363 4.170 0.000 0.000 0.289 308 I C 1.672 178.050 176.117 0.434 0.000 1.083 308 I CA 0.664 62.208 61.300 0.406 0.000 1.372 308 I CB 1.711 40.000 38.000 0.482 0.000 1.408 308 I HN 0.914 nan 8.210 nan 0.000 0.516 309 T N 0.541 115.193 114.554 0.163 0.000 3.035 309 T HA 0.039 4.390 4.350 0.000 0.000 0.259 309 T C 0.731 175.448 174.700 0.027 0.000 1.078 309 T CA -0.006 62.160 62.100 0.110 0.000 1.132 309 T CB 0.255 69.143 68.868 0.034 0.000 0.900 309 T HN 0.455 nan 8.240 nan 0.000 0.480 310 S N 1.778 117.483 115.700 0.008 0.000 2.572 310 S HA 0.576 5.046 4.470 0.000 0.000 0.274 310 S C -3.105 171.485 174.600 -0.017 0.000 1.150 310 S CA -1.465 56.712 58.200 -0.039 0.000 0.944 310 S CB 1.616 64.802 63.200 -0.023 0.000 1.071 310 S HN -0.023 nan 8.310 nan 0.000 0.479 311 P HA 0.299 nan 4.420 nan 0.000 0.268 311 P C -0.806 176.282 177.300 -0.355 0.000 1.208 311 P CA 0.043 63.025 63.100 -0.198 0.000 0.777 311 P CB 0.663 32.216 31.700 -0.245 0.000 0.875 312 S N 0.376 115.757 115.700 -0.532 0.000 2.636 312 S HA 0.470 4.940 4.470 0.000 0.000 0.268 312 S C -2.571 171.602 174.600 -0.711 0.000 1.159 312 S CA -1.274 56.294 58.200 -1.053 0.000 0.815 312 S CB 1.103 63.795 63.200 -0.846 0.000 1.130 312 S HN 0.036 nan 8.310 nan 0.000 0.471 313 P HA -0.028 nan 4.420 nan 0.000 0.218 313 P C 0.992 178.134 177.300 -0.263 0.000 1.148 313 P CA 1.360 64.222 63.100 -0.397 0.000 0.822 313 P CB -0.031 31.492 31.700 -0.294 0.000 0.784 314 Q N -1.347 118.297 119.800 -0.260 0.000 2.451 314 Q HA 0.068 4.408 4.340 0.000 0.000 0.206 314 Q C -0.093 175.856 176.000 -0.085 0.000 0.947 314 Q CA 0.457 56.155 55.803 -0.174 0.000 0.937 314 Q CB 0.314 28.852 28.738 -0.334 0.000 1.025 314 Q HN 0.087 nan 8.270 nan 0.000 0.511 315 V N 2.489 122.318 119.914 -0.142 0.000 2.405 315 V HA 0.234 4.355 4.120 0.000 0.000 0.253 315 V C -2.330 173.654 176.094 -0.184 0.000 0.963 315 V CA -1.553 60.678 62.300 -0.115 0.000 1.003 315 V CB 0.271 32.045 31.823 -0.082 0.000 1.251 315 V HN 0.056 nan 8.190 nan 0.000 0.520 316 P HA 0.253 nan 4.420 nan 0.000 0.272 316 P C -0.151 177.011 177.300 -0.231 0.000 1.230 316 P CA -0.074 62.902 63.100 -0.207 0.000 0.788 316 P CB 1.462 33.063 31.700 -0.164 0.000 0.949 317 I N 2.838 123.231 120.570 -0.295 0.000 2.308 317 I HA 0.189 4.359 4.170 0.000 0.000 0.293 317 I C 1.708 177.661 176.117 -0.273 0.000 1.078 317 I CA -0.034 61.026 61.300 -0.400 0.000 1.292 317 I CB 0.203 37.884 38.000 -0.532 0.000 1.423 317 I HN 0.225 nan 8.210 nan 0.000 0.493 318 R N 2.732 123.074 120.500 -0.262 0.000 2.334 318 R HA 0.041 4.381 4.340 0.000 0.000 0.212 318 R C 1.063 177.345 176.300 -0.029 0.000 0.897 318 R CA 0.159 56.194 56.100 -0.107 0.000 1.056 318 R CB 0.083 30.344 30.300 -0.065 0.000 1.046 318 R HN 0.753 nan 8.270 nan 0.000 0.513 319 H N -1.233 117.872 119.070 0.058 0.000 2.539 319 H HA 0.382 4.939 4.556 0.000 0.000 0.269 319 H C 0.823 176.206 175.328 0.090 0.000 0.980 319 H CA 0.072 56.155 56.048 0.058 0.000 1.152 319 H CB 0.149 29.937 29.762 0.043 0.000 1.407 319 H HN 0.191 nan 8.280 nan 0.000 0.564 320 G N 0.852 109.813 108.800 0.269 0.000 2.698 320 G HA2 -0.254 3.706 3.960 0.000 0.000 0.225 320 G HA3 -0.254 3.706 3.960 0.000 0.000 0.225 320 G C -0.605 174.484 174.900 0.315 0.000 1.345 320 G CA -0.547 44.689 45.100 0.227 0.000 0.871 320 G HN 0.746 nan 8.290 nan 0.000 0.540 321 K N 0.197 120.639 120.400 0.070 0.000 2.230 321 K HA 0.723 5.043 4.320 0.000 0.000 0.253 321 K C 1.067 177.748 176.600 0.135 0.000 1.008 321 K CA 1.105 57.398 56.287 0.009 0.000 0.910 321 K CB 0.890 33.280 32.500 -0.182 0.000 0.994 321 K HN 2.688 nan 8.250 nan 0.000 0.495 322 G N -0.486 108.405 108.800 0.152 0.000 2.342 322 G HA2 -0.049 3.911 3.960 0.000 0.000 0.220 322 G HA3 -0.049 3.911 3.960 0.000 0.000 0.220 322 G C -2.777 172.218 174.900 0.158 0.000 1.243 322 G CA -0.732 44.436 45.100 0.112 0.000 1.083 322 G HN 0.625 nan 8.290 nan 0.000 0.500 323 P HA 0.444 nan 4.420 nan 0.000 0.264 323 P C -0.452 176.900 177.300 0.087 0.000 1.183 323 P CA 0.350 63.487 63.100 0.062 0.000 0.763 323 P CB 0.768 32.466 31.700 -0.004 0.000 0.807 324 L N 4.603 125.903 121.223 0.129 0.000 2.464 324 L HA 0.395 4.736 4.340 0.000 0.000 0.266 324 L C -1.255 175.676 176.870 0.102 0.000 0.965 324 L CA -0.701 54.235 54.840 0.159 0.000 0.833 324 L CB 2.260 44.431 42.059 0.187 0.000 1.296 324 L HN 0.003 nan 8.230 nan 0.000 0.405 325 V N 6.244 126.213 119.914 0.091 0.000 2.406 325 V HA 0.386 4.507 4.120 0.000 0.000 0.272 325 V C 0.307 176.459 176.094 0.097 0.000 1.043 325 V CA -0.158 62.194 62.300 0.087 0.000 0.915 325 V CB 1.136 32.996 31.823 0.062 0.000 0.988 325 V HN 0.570 nan 8.190 nan 0.000 0.466 326 I N 4.452 125.097 120.570 0.125 0.000 2.315 326 I HA 0.379 4.549 4.170 0.000 0.000 0.291 326 I C 0.332 176.519 176.117 0.116 0.000 1.006 326 I CA 0.391 61.764 61.300 0.121 0.000 1.265 326 I CB 1.521 39.615 38.000 0.157 0.000 1.387 326 I HN 0.618 nan 8.210 nan 0.000 0.475 327 S N 4.081 119.779 115.700 -0.003 0.000 2.513 327 S HA 0.937 5.407 4.470 0.000 0.000 0.299 327 S C -0.391 173.913 174.600 -0.494 0.000 1.087 327 S CA -0.355 57.704 58.200 -0.235 0.000 1.012 327 S CB 1.739 64.908 63.200 -0.053 0.000 1.044 327 S HN 0.861 nan 8.310 nan 0.000 0.485 328 G N 2.048 110.182 108.800 -1.111 0.000 2.548 328 G HA2 0.553 4.513 3.960 0.000 0.000 0.301 328 G HA3 0.553 4.513 3.960 0.000 0.000 0.301 328 G C -2.216 172.199 174.900 -0.807 0.000 1.349 328 G CA -0.701 43.819 45.100 -0.966 0.000 0.792 328 G HN 0.748 nan 8.290 nan 0.000 0.481 329 L N 0.108 121.287 121.223 -0.073 0.000 2.346 329 L HA 0.832 5.172 4.340 0.000 0.000 0.274 329 L C 0.213 177.449 176.870 0.611 0.000 1.007 329 L CA -0.895 54.111 54.840 0.277 0.000 0.818 329 L CB 2.114 44.339 42.059 0.277 0.000 1.284 329 L HN 0.866 nan 8.230 nan 0.000 0.424 330 A N 2.325 125.481 122.820 0.560 0.000 2.498 330 A HA 0.907 5.227 4.320 0.000 0.000 0.298 330 A C -2.027 175.806 177.584 0.414 0.000 1.075 330 A CA -0.410 51.812 52.037 0.308 0.000 0.714 330 A CB 1.491 20.578 19.000 0.145 0.000 1.299 330 A HN 0.809 nan 8.150 nan 0.000 0.407 331 W N -0.231 121.024 121.300 -0.076 0.000 3.161 331 W HA 0.727 5.387 4.660 0.001 0.000 0.314 331 W C -1.034 175.409 176.519 -0.126 0.000 1.245 331 W CA -0.275 56.980 57.345 -0.149 0.000 1.191 331 W CB 0.846 30.012 29.460 -0.491 0.000 1.392 331 W HN 1.133 nan 8.180 nan 0.000 0.568 332 S N 0.184 116.011 115.700 0.212 0.000 2.566 332 S HA 0.477 4.947 4.470 0.000 0.000 0.273 332 S C 0.421 175.332 174.600 0.519 0.000 1.157 332 S CA -0.040 58.278 58.200 0.197 0.000 0.938 332 S CB 1.287 64.533 63.200 0.077 0.000 1.087 332 S HN 1.413 nan 8.310 nan 0.000 0.474 333 G N 2.587 111.715 108.800 0.546 0.000 2.679 333 G HA2 -0.015 3.946 3.960 0.000 0.000 0.212 333 G HA3 -0.015 3.946 3.960 0.000 0.000 0.212 333 G C 0.643 175.717 174.900 0.290 0.000 1.137 333 G CA 0.139 45.537 45.100 0.498 0.000 0.787 333 G HN 0.748 nan 8.290 nan 0.000 0.534 334 N N -0.302 118.507 118.700 0.181 0.000 2.270 334 N HA 0.411 5.151 4.740 0.000 0.000 0.198 334 N C 0.930 176.505 175.510 0.109 0.000 1.117 334 N CA 0.321 53.439 53.050 0.113 0.000 0.845 334 N CB 0.742 39.239 38.487 0.015 0.000 0.980 334 N HN 0.413 nan 8.380 nan 0.000 0.486 335 G N 0.146 109.031 108.800 0.142 0.000 2.288 335 G HA2 -0.050 3.910 3.960 0.000 0.000 0.227 335 G HA3 -0.050 3.910 3.960 0.000 0.000 0.227 335 G C -1.427 173.557 174.900 0.140 0.000 1.339 335 G CA -1.035 44.137 45.100 0.121 0.000 1.057 335 G HN 0.039 nan 8.290 nan 0.000 0.470 336 R N 0.063 120.627 120.500 0.108 0.000 2.441 336 R HA 0.495 4.835 4.340 0.000 0.000 0.284 336 R C 0.286 176.643 176.300 0.094 0.000 1.070 336 R CA -0.692 55.474 56.100 0.109 0.000 1.047 336 R CB 0.896 31.246 30.300 0.083 0.000 1.016 336 R HN 0.360 nan 8.270 nan 0.000 0.477 337 I N 2.892 123.523 120.570 0.102 0.000 2.618 337 I HA -0.075 4.095 4.170 0.000 0.000 0.284 337 I C 1.751 177.899 176.117 0.052 0.000 1.146 337 I CA 0.776 62.116 61.300 0.068 0.000 1.425 337 I CB 1.003 39.050 38.000 0.079 0.000 1.383 337 I HN 0.846 nan 8.210 nan 0.000 0.562 338 T N 3.970 118.540 114.554 0.027 0.000 3.034 338 T HA 0.172 4.522 4.350 0.000 0.000 0.248 338 T C 0.660 175.362 174.700 0.003 0.000 1.040 338 T CA -0.197 61.914 62.100 0.019 0.000 1.107 338 T CB 0.465 69.341 68.868 0.013 0.000 0.932 338 T HN 0.734 nan 8.240 nan 0.000 0.474 339 R N -0.486 119.999 120.500 -0.025 0.000 2.690 339 R HA 0.656 4.996 4.340 0.000 0.000 0.269 339 R C -2.574 173.656 176.300 -0.117 0.000 1.037 339 R CA -0.944 55.126 56.100 -0.050 0.000 0.877 339 R CB 1.461 31.731 30.300 -0.050 0.000 1.255 339 R HN 0.013 nan 8.270 nan 0.000 0.467 340 V N 1.843 121.656 119.914 -0.167 0.000 2.577 340 V HA 0.390 4.511 4.120 0.000 0.000 0.303 340 V C -1.081 174.855 176.094 -0.263 0.000 1.042 340 V CA -0.833 61.269 62.300 -0.331 0.000 0.872 340 V CB 1.898 33.309 31.823 -0.687 0.000 0.998 340 V HN 0.741 nan 8.190 nan 0.000 0.423 341 D N 2.770 123.034 120.400 -0.227 0.000 2.163 341 D HA 0.637 5.277 4.640 0.000 0.000 0.248 341 D C -0.627 175.775 176.300 0.170 0.000 1.035 341 D CA -0.175 53.806 54.000 -0.030 0.000 0.872 341 D CB 2.598 43.333 40.800 -0.108 0.000 1.183 341 D HN 0.255 nan 8.370 nan 0.000 0.445 342 V N 1.042 121.131 119.914 0.291 0.000 2.604 342 V HA 0.447 4.567 4.120 0.000 0.000 0.305 342 V C 0.002 176.184 176.094 0.147 0.000 1.043 342 V CA -0.602 61.850 62.300 0.255 0.000 0.888 342 V CB 1.984 33.909 31.823 0.171 0.000 0.995 342 V HN 0.502 nan 8.190 nan 0.000 0.429 343 S N 3.454 119.040 115.700 -0.190 0.000 2.501 343 S HA 0.643 5.113 4.470 0.000 0.000 0.301 343 S C 0.385 174.838 174.600 -0.245 0.000 1.096 343 S CA -0.662 57.230 58.200 -0.513 0.000 1.063 343 S CB 1.297 63.715 63.200 -1.304 0.000 1.042 343 S HN 0.608 nan 8.310 nan 0.000 0.494 344 L N 2.608 123.731 121.223 -0.167 0.000 2.640 344 L HA 0.325 4.665 4.340 0.000 0.000 0.230 344 L C 0.290 177.121 176.870 -0.065 0.000 1.123 344 L CA 0.076 54.878 54.840 -0.062 0.000 0.900 344 L CB -0.111 41.952 42.059 0.007 0.000 1.146 344 L HN 0.648 nan 8.230 nan 0.000 0.484 345 D N -1.009 119.298 120.400 -0.155 0.000 2.740 345 D HA 0.203 4.843 4.640 0.000 0.000 0.301 345 D C 1.047 177.247 176.300 -0.167 0.000 1.408 345 D CA -0.023 53.906 54.000 -0.118 0.000 0.808 345 D CB 0.359 41.101 40.800 -0.098 0.000 1.128 345 D HN 0.087 nan 8.370 nan 0.000 0.465 346 G N -0.262 108.418 108.800 -0.200 0.000 2.147 346 G HA2 -0.006 3.954 3.960 0.000 0.000 0.244 346 G HA3 -0.006 3.954 3.960 0.000 0.000 0.244 346 G C 1.136 175.899 174.900 -0.229 0.000 1.005 346 G CA 0.364 45.356 45.100 -0.179 0.000 0.713 346 G HN 1.492 nan 8.290 nan 0.000 0.515 347 G N -1.206 107.317 108.800 -0.461 0.000 2.159 347 G HA2 -0.242 3.719 3.960 0.000 0.000 0.227 347 G HA3 -0.242 3.719 3.960 0.000 0.000 0.227 347 G C 1.011 175.739 174.900 -0.288 0.000 0.986 347 G CA 1.176 45.972 45.100 -0.505 0.000 0.651 347 G HN 0.884 nan 8.290 nan 0.000 0.523 348 K N -0.363 119.879 120.400 -0.265 0.000 2.103 348 K HA 0.058 4.378 4.320 0.000 0.000 0.204 348 K C 0.674 177.196 176.600 -0.131 0.000 1.052 348 K CA 0.934 57.145 56.287 -0.127 0.000 0.945 348 K CB 0.010 32.454 32.500 -0.093 0.000 0.722 348 K HN 0.408 nan 8.250 nan 0.000 0.443 349 N N -0.719 117.806 118.700 -0.292 0.000 2.264 349 N HA 0.201 4.941 4.740 0.000 0.000 0.288 349 N C -1.614 173.682 175.510 -0.357 0.000 1.094 349 N CA -0.472 52.472 53.050 -0.176 0.000 0.817 349 N CB 1.556 39.998 38.487 -0.076 0.000 1.604 349 N HN -0.045 nan 8.380 nan 0.000 0.473 350 W N 0.203 121.499 121.300 -0.007 0.000 2.761 350 W HA 0.460 5.120 4.660 0.000 0.000 0.340 350 W C -0.216 176.300 176.519 -0.006 0.000 1.072 350 W CA -0.419 56.918 57.345 -0.014 0.000 1.215 350 W CB 1.844 31.285 29.460 -0.032 0.000 1.420 350 W HN 0.137 nan 8.180 nan 0.000 0.519 351 T N 1.500 116.200 114.554 0.243 0.000 2.824 351 T HA 0.342 4.693 4.350 0.000 0.000 0.282 351 T C -0.347 174.437 174.700 0.140 0.000 0.993 351 T CA -0.688 61.504 62.100 0.153 0.000 0.967 351 T CB 1.271 70.204 68.868 0.109 0.000 0.960 351 T HN 0.177 nan 8.240 nan 0.000 0.441 352 T N 3.384 117.994 114.554 0.093 0.000 2.799 352 T HA 0.471 4.821 4.350 0.000 0.000 0.296 352 T C 0.761 175.502 174.700 0.068 0.000 0.947 352 T CA -0.446 61.686 62.100 0.053 0.000 1.141 352 T CB 0.483 69.368 68.868 0.028 0.000 0.891 352 T HN 0.771 nan 8.240 nan 0.000 0.533 353 A N 4.142 126.997 122.820 0.059 0.000 2.267 353 A HA 0.618 4.939 4.320 0.000 0.000 0.271 353 A C 0.622 178.279 177.584 0.121 0.000 1.131 353 A CA -0.714 51.395 52.037 0.120 0.000 0.818 353 A CB 0.371 19.471 19.000 0.167 0.000 1.118 353 A HN 0.930 nan 8.150 nan 0.000 0.501 354 R N -0.191 120.415 120.500 0.176 0.000 2.604 354 R HA 0.603 4.943 4.340 0.000 0.000 0.287 354 R C -1.104 175.313 176.300 0.196 0.000 0.970 354 R CA -0.722 55.472 56.100 0.157 0.000 0.946 354 R CB 0.735 31.123 30.300 0.146 0.000 1.127 354 R HN 0.402 nan 8.270 nan 0.000 0.473 355 I N 2.564 123.226 120.570 0.153 0.000 2.416 355 I HA 0.124 4.294 4.170 0.000 0.000 0.288 355 I C 0.002 176.212 176.117 0.154 0.000 1.051 355 I CA -0.182 61.213 61.300 0.159 0.000 1.375 355 I CB 1.218 39.290 38.000 0.121 0.000 1.407 355 I HN 0.703 nan 8.210 nan 0.000 0.516 356 T N 5.611 120.266 114.554 0.169 0.000 2.801 356 T HA 0.611 4.961 4.350 0.000 0.000 0.306 356 T C 0.545 175.319 174.700 0.124 0.000 1.020 356 T CA 0.136 62.344 62.100 0.181 0.000 0.948 356 T CB 1.043 70.109 68.868 0.330 0.000 0.962 356 T HN 1.087 nan 8.240 nan 0.000 0.465 357 G N 3.722 112.581 108.800 0.098 0.000 2.482 357 G HA2 -0.132 3.829 3.960 0.000 0.000 0.214 357 G HA3 -0.132 3.829 3.960 0.000 0.000 0.214 357 G C -0.902 174.044 174.900 0.076 0.000 1.271 357 G CA -0.842 44.305 45.100 0.078 0.000 0.944 357 G HN 0.671 nan 8.290 nan 0.000 0.568 358 Q N -0.219 119.624 119.800 0.072 0.000 2.193 358 Q HA 0.626 4.966 4.340 0.000 0.000 0.246 358 Q C 0.143 176.196 176.000 0.088 0.000 0.959 358 Q CA -0.161 55.685 55.803 0.072 0.000 0.904 358 Q CB 1.829 30.605 28.738 0.062 0.000 1.238 358 Q HN 1.342 nan 8.270 nan 0.000 0.469 359 A N 2.656 125.529 122.820 0.088 0.000 2.654 359 A HA 0.398 4.718 4.320 0.000 0.000 0.345 359 A C -0.491 177.154 177.584 0.102 0.000 1.368 359 A CA -0.478 51.622 52.037 0.104 0.000 0.895 359 A CB -0.189 18.868 19.000 0.095 0.000 1.143 359 A HN 0.609 nan 8.150 nan 0.000 0.490 360 L N 2.244 123.535 121.223 0.114 0.000 2.418 360 L HA 0.351 4.691 4.340 0.000 0.000 0.265 360 L C -2.043 174.908 176.870 0.135 0.000 1.143 360 L CA -2.086 52.819 54.840 0.108 0.000 0.809 360 L CB 0.993 43.113 42.059 0.101 0.000 1.124 360 L HN 0.350 nan 8.230 nan 0.000 0.456 361 P HA 0.049 nan 4.420 nan 0.000 0.267 361 P C -0.772 176.629 177.300 0.168 0.000 1.205 361 P CA -0.180 62.996 63.100 0.126 0.000 0.765 361 P CB 0.308 32.054 31.700 0.078 0.000 0.828 362 K N -0.252 120.299 120.400 0.253 0.000 3.096 362 K HA -0.047 4.274 4.320 0.000 0.000 0.266 362 K C -0.084 176.752 176.600 0.393 0.000 1.043 362 K CA 0.708 57.192 56.287 0.328 0.000 0.758 362 K CB -2.158 30.405 32.500 0.105 0.000 1.260 362 K HN 0.663 nan 8.250 nan 0.000 0.481 363 A N 0.451 123.587 122.820 0.528 0.000 2.539 363 A HA 0.659 4.979 4.320 0.000 0.000 0.296 363 A C -0.155 177.686 177.584 0.428 0.000 1.073 363 A CA -0.896 51.425 52.037 0.473 0.000 0.700 363 A CB 1.098 20.255 19.000 0.261 0.000 1.296 363 A HN 0.190 nan 8.150 nan 0.000 0.405 364 L N 1.270 122.674 121.223 0.302 0.000 2.514 364 L HA 0.275 4.615 4.340 0.000 0.000 0.280 364 L C 0.077 177.061 176.870 0.190 0.000 1.223 364 L CA 0.502 55.453 54.840 0.185 0.000 0.864 364 L CB 0.541 42.623 42.059 0.037 0.000 1.118 364 L HN 0.763 nan 8.230 nan 0.000 0.494 365 T N 2.324 117.009 114.554 0.217 0.000 2.881 365 T HA 0.396 4.747 4.350 0.000 0.000 0.290 365 T C -0.519 174.288 174.700 0.178 0.000 1.000 365 T CA -0.729 61.484 62.100 0.188 0.000 0.978 365 T CB 1.885 70.874 68.868 0.203 0.000 0.997 365 T HN 0.358 nan 8.240 nan 0.000 0.443 366 R N 2.743 123.303 120.500 0.100 0.000 2.312 366 R HA 0.670 5.010 4.340 0.000 0.000 0.311 366 R C -1.137 175.166 176.300 0.004 0.000 1.004 366 R CA -1.022 55.063 56.100 -0.026 0.000 0.902 366 R CB -0.030 30.234 30.300 -0.061 0.000 1.073 366 R HN 0.604 nan 8.270 nan 0.000 0.457 367 F N 1.206 121.052 119.950 -0.173 0.000 2.577 367 F HA 0.648 5.176 4.527 0.001 0.000 0.318 367 F C -0.896 174.682 175.800 -0.369 0.000 1.065 367 F CA -0.849 57.057 58.000 -0.156 0.000 0.929 367 F CB 1.700 40.682 39.000 -0.030 0.000 1.237 367 F HN 0.368 nan 8.300 nan 0.000 0.468 368 H N 2.328 121.548 119.070 0.251 0.000 2.806 368 H HA 0.657 5.214 4.556 0.000 0.000 0.367 368 H C -1.800 173.659 175.328 0.219 0.000 1.136 368 H CA -0.840 55.300 56.048 0.153 0.000 1.178 368 H CB 2.631 32.437 29.762 0.074 0.000 1.718 368 H HN 0.790 nan 8.280 nan 0.000 0.540 369 L N 2.908 124.323 121.223 0.319 0.000 2.439 369 L HA 0.322 4.662 4.340 0.000 0.000 0.270 369 L C -0.950 176.023 176.870 0.172 0.000 0.972 369 L CA -0.424 54.553 54.840 0.228 0.000 0.836 369 L CB 1.599 43.788 42.059 0.218 0.000 1.255 369 L HN 0.487 nan 8.230 nan 0.000 0.404 370 D N 6.273 126.751 120.400 0.130 0.000 2.232 370 D HA 0.510 5.150 4.640 0.000 0.000 0.242 370 D C -0.173 176.185 176.300 0.097 0.000 1.093 370 D CA 0.151 54.209 54.000 0.098 0.000 0.845 370 D CB 1.969 42.808 40.800 0.065 0.000 1.124 370 D HN 0.616 nan 8.370 nan 0.000 0.467 371 I N -1.732 118.900 120.570 0.104 0.000 3.206 371 I HA 0.525 4.695 4.170 0.000 0.000 0.313 371 I C -0.851 175.345 176.117 0.131 0.000 1.103 371 I CA -0.960 60.409 61.300 0.115 0.000 0.985 371 I CB 2.617 40.693 38.000 0.127 0.000 1.240 371 I HN -0.099 nan 8.210 nan 0.000 0.464 372 D N 2.666 123.149 120.400 0.140 0.000 2.460 372 D HA 0.198 4.839 4.640 0.000 0.000 0.232 372 D C -1.540 174.892 176.300 0.220 0.000 1.079 372 D CA -0.125 53.964 54.000 0.148 0.000 0.864 372 D CB 0.663 41.517 40.800 0.091 0.000 1.048 372 D HN 0.555 nan 8.370 nan 0.000 0.523 373 W N 4.736 126.068 121.300 0.054 0.000 2.419 373 W HA 0.179 4.840 4.660 0.000 0.000 0.312 373 W C 0.649 177.193 176.519 0.041 0.000 1.323 373 W CA -0.970 56.407 57.345 0.052 0.000 1.293 373 W CB 0.618 30.118 29.460 0.067 0.000 1.324 373 W HN 0.337 nan 8.180 nan 0.000 0.512 374 D N 2.965 123.244 120.400 -0.202 0.000 2.328 374 D HA 0.109 4.750 4.640 0.000 0.000 0.226 374 D C 1.637 177.545 176.300 -0.653 0.000 1.066 374 D CA 0.500 54.309 54.000 -0.318 0.000 0.861 374 D CB -0.250 40.472 40.800 -0.130 0.000 0.912 374 D HN 0.697 nan 8.370 nan 0.000 0.521 375 G N -0.548 107.319 108.800 -1.555 0.000 2.176 375 G HA2 -0.270 3.691 3.960 0.000 0.000 0.253 375 G HA3 -0.270 3.691 3.960 0.000 0.000 0.253 375 G C 0.345 174.872 174.900 -0.621 0.000 0.979 375 G CA 0.219 44.348 45.100 -1.618 0.000 0.641 375 G HN 0.429 nan 8.290 nan 0.000 0.530 376 S N 0.833 116.379 115.700 -0.256 0.000 2.592 376 S HA 0.414 4.884 4.470 0.000 0.000 0.271 376 S C 0.542 175.354 174.600 0.354 0.000 1.326 376 S CA -0.481 57.768 58.200 0.081 0.000 1.024 376 S CB 1.021 64.275 63.200 0.090 0.000 0.921 376 S HN 0.474 nan 8.310 nan 0.000 0.527 377 E N 1.272 121.636 120.200 0.273 0.000 2.437 377 E HA 0.108 4.459 4.350 0.000 0.000 0.263 377 E C -0.480 176.305 176.600 0.307 0.000 1.030 377 E CA 0.588 57.179 56.400 0.319 0.000 0.934 377 E CB 0.334 30.251 29.700 0.362 0.000 0.943 377 E HN 0.431 nan 8.360 nan 0.000 0.444 378 M N 2.095 121.868 119.600 0.289 0.000 2.619 378 M HA 0.397 4.877 4.480 0.000 0.000 0.297 378 M C -0.939 175.508 176.300 0.245 0.000 1.229 378 M CA -0.759 54.666 55.300 0.210 0.000 0.860 378 M CB 1.702 34.376 32.600 0.125 0.000 1.741 378 M HN 0.245 nan 8.290 nan 0.000 0.462 379 L N 3.330 124.637 121.223 0.139 0.000 2.366 379 L HA 0.507 4.847 4.340 0.000 0.000 0.266 379 L C -1.105 175.782 176.870 0.028 0.000 1.010 379 L CA -0.358 54.546 54.840 0.107 0.000 0.879 379 L CB 0.835 42.907 42.059 0.021 0.000 1.228 379 L HN 0.532 nan 8.230 nan 0.000 0.439 380 L N 3.645 124.919 121.223 0.085 0.000 2.349 380 L HA 0.427 4.767 4.340 0.000 0.000 0.275 380 L C -0.110 176.738 176.870 -0.036 0.000 1.115 380 L CA -0.118 54.754 54.840 0.053 0.000 0.820 380 L CB 0.996 43.169 42.059 0.190 0.000 1.135 380 L HN 0.610 nan 8.230 nan 0.000 0.445 381 Q N 1.635 121.394 119.800 -0.069 0.000 2.416 381 Q HA 0.548 4.888 4.340 0.000 0.000 0.281 381 Q C -1.231 174.837 176.000 0.113 0.000 1.067 381 Q CA -0.793 54.984 55.803 -0.043 0.000 0.809 381 Q CB 2.869 31.576 28.738 -0.051 0.000 1.418 381 Q HN 0.742 nan 8.270 nan 0.000 0.411 382 S N 0.749 116.531 115.700 0.136 0.000 2.542 382 S HA 0.759 5.229 4.470 0.000 0.000 0.293 382 S C -0.969 173.653 174.600 0.037 0.000 1.089 382 S CA -0.943 57.328 58.200 0.119 0.000 0.961 382 S CB 2.327 65.550 63.200 0.038 0.000 1.062 382 S HN 0.649 nan 8.310 nan 0.000 0.483 383 R N 1.216 121.648 120.500 -0.114 0.000 2.500 383 R HA 0.616 4.956 4.340 0.000 0.000 0.299 383 R C -0.716 175.392 176.300 -0.320 0.000 1.038 383 R CA -0.479 55.450 56.100 -0.285 0.000 0.903 383 R CB 1.237 31.168 30.300 -0.614 0.000 1.177 383 R HN 0.957 nan 8.270 nan 0.000 0.455 384 A N 3.381 126.041 122.820 -0.267 0.000 2.340 384 A HA 0.548 4.868 4.320 0.000 0.000 0.268 384 A C -0.541 176.948 177.584 -0.159 0.000 1.100 384 A CA -0.377 51.527 52.037 -0.222 0.000 0.803 384 A CB 1.109 19.977 19.000 -0.221 0.000 1.043 384 A HN 0.435 nan 8.150 nan 0.000 0.488 385 V N 2.896 122.740 119.914 -0.117 0.000 2.656 385 V HA 0.452 4.572 4.120 0.000 0.000 0.307 385 V C -0.651 175.439 176.094 -0.007 0.000 1.051 385 V CA -0.673 61.592 62.300 -0.059 0.000 0.893 385 V CB 1.783 33.552 31.823 -0.089 0.000 0.999 385 V HN 1.104 nan 8.190 nan 0.000 0.426 386 D N 1.699 122.127 120.400 0.046 0.000 2.506 386 D HA 0.268 4.908 4.640 0.000 0.000 0.254 386 D C 0.921 177.253 176.300 0.052 0.000 1.089 386 D CA -0.539 53.491 54.000 0.051 0.000 1.050 386 D CB 0.906 41.738 40.800 0.054 0.000 1.221 386 D HN 0.663 nan 8.370 nan 0.000 0.589 387 E N -1.285 118.946 120.200 0.053 0.000 2.409 387 E HA -0.185 4.165 4.350 0.000 0.000 0.198 387 E C 1.117 177.746 176.600 0.048 0.000 1.024 387 E CA 1.280 57.708 56.400 0.046 0.000 0.861 387 E CB -0.620 29.109 29.700 0.048 0.000 0.788 387 E HN 0.549 nan 8.360 nan 0.000 0.521 388 T N -3.308 111.283 114.554 0.062 0.000 3.118 388 T HA 0.261 4.611 4.350 0.000 0.000 0.260 388 T C 1.618 176.361 174.700 0.071 0.000 1.139 388 T CA 0.522 62.663 62.100 0.068 0.000 1.085 388 T CB 0.230 69.146 68.868 0.081 0.000 0.934 388 T HN 0.453 nan 8.240 nan 0.000 0.518 389 G N 0.257 109.097 108.800 0.066 0.000 2.194 389 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 389 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 389 G C -0.097 174.834 174.900 0.052 0.000 0.987 389 G CA -0.023 45.101 45.100 0.040 0.000 0.635 389 G HN 0.741 nan 8.290 nan 0.000 0.520 390 Y N 1.566 121.845 120.300 -0.035 0.000 2.620 390 Y HA 0.406 4.956 4.550 0.000 0.000 0.330 390 Y C 0.433 176.283 175.900 -0.082 0.000 1.186 390 Y CA 0.282 58.353 58.100 -0.048 0.000 1.467 390 Y CB 0.779 39.222 38.460 -0.029 0.000 1.262 390 Y HN 0.182 nan 8.280 nan 0.000 0.550 391 V N 7.377 127.066 119.914 -0.376 0.000 2.417 391 V HA 0.153 4.274 4.120 0.000 0.000 0.291 391 V C -0.163 175.664 176.094 -0.446 0.000 1.024 391 V CA -1.180 60.930 62.300 -0.317 0.000 0.861 391 V CB 1.396 33.032 31.823 -0.311 0.000 0.985 391 V HN 0.762 nan 8.190 nan 0.000 0.436 392 Q N 6.809 126.488 119.800 -0.201 0.000 2.269 392 Q HA 0.054 4.394 4.340 0.000 0.000 0.300 392 Q C -2.163 173.714 176.000 -0.205 0.000 1.070 392 Q CA -0.735 54.992 55.803 -0.125 0.000 0.957 392 Q CB 0.882 29.538 28.738 -0.137 0.000 1.131 392 Q HN 0.513 nan 8.270 nan 0.000 0.377 393 P HA 0.080 nan 4.420 nan 0.000 0.278 393 P C -0.667 176.588 177.300 -0.074 0.000 1.258 393 P CA -0.389 62.634 63.100 -0.128 0.000 0.811 393 P CB 0.890 32.538 31.700 -0.086 0.000 1.063 394 T N -1.751 112.775 114.554 -0.046 0.000 2.813 394 T HA 0.149 4.499 4.350 0.000 0.000 0.297 394 T C 1.313 176.010 174.700 -0.005 0.000 1.036 394 T CA -0.333 61.756 62.100 -0.019 0.000 1.044 394 T CB 0.433 69.304 68.868 0.005 0.000 0.993 394 T HN 0.296 nan 8.240 nan 0.000 0.535 395 K N 0.565 120.958 120.400 -0.012 0.000 2.063 395 K HA -0.133 4.187 4.320 0.000 0.000 0.208 395 K C 1.852 178.506 176.600 0.090 0.000 1.048 395 K CA 1.716 58.016 56.287 0.021 0.000 0.928 395 K CB -0.173 32.321 32.500 -0.009 0.000 0.713 395 K HN 0.587 nan 8.250 nan 0.000 0.442 396 D N 0.658 121.090 120.400 0.054 0.000 2.117 396 D HA -0.119 4.521 4.640 0.000 0.000 0.197 396 D C 1.865 178.198 176.300 0.056 0.000 0.987 396 D CA 1.284 55.317 54.000 0.055 0.000 0.829 396 D CB -0.150 40.667 40.800 0.028 0.000 0.961 396 D HN 0.216 nan 8.370 nan 0.000 0.460 397 A N 0.518 123.362 122.820 0.041 0.000 1.930 397 A HA -0.097 4.223 4.320 0.000 0.000 0.217 397 A C 2.388 180.009 177.584 0.062 0.000 1.175 397 A CA 0.788 52.842 52.037 0.029 0.000 0.627 397 A CB -0.666 18.331 19.000 -0.004 0.000 0.815 397 A HN 0.188 nan 8.150 nan 0.000 0.443 398 L N -1.091 120.202 121.223 0.117 0.000 2.027 398 L HA -0.154 4.186 4.340 0.000 0.000 0.206 398 L C 2.820 179.802 176.870 0.187 0.000 1.074 398 L CA 1.381 56.346 54.840 0.207 0.000 0.745 398 L CB -0.391 41.891 42.059 0.371 0.000 0.898 398 L HN 0.323 nan 8.230 nan 0.000 0.433 399 R N -0.266 120.351 120.500 0.196 0.000 2.148 399 R HA -0.068 4.272 4.340 0.000 0.000 0.227 399 R C 2.311 178.629 176.300 0.031 0.000 1.103 399 R CA 0.973 57.133 56.100 0.100 0.000 0.983 399 R CB -0.378 29.999 30.300 0.128 0.000 0.874 399 R HN 0.331 nan 8.270 nan 0.000 0.451 400 A N 0.879 123.722 122.820 0.037 0.000 2.019 400 A HA -0.102 4.218 4.320 0.000 0.000 0.219 400 A C 1.962 179.546 177.584 -0.001 0.000 1.164 400 A CA 1.145 53.190 52.037 0.012 0.000 0.644 400 A CB -0.223 18.785 19.000 0.012 0.000 0.805 400 A HN 0.191 nan 8.150 nan 0.000 0.449 401 I N -2.279 118.294 120.570 0.005 0.000 2.810 401 I HA -0.003 4.168 4.170 0.000 0.000 0.262 401 I C 2.395 178.491 176.117 -0.035 0.000 1.131 401 I CA 0.560 61.855 61.300 -0.008 0.000 1.453 401 I CB -0.036 37.969 38.000 0.009 0.000 1.161 401 I HN 0.149 nan 8.210 nan 0.000 0.444 402 R N 0.735 121.202 120.500 -0.056 0.000 2.308 402 R HA 0.298 4.639 4.340 0.000 0.000 0.202 402 R C 1.014 177.199 176.300 -0.192 0.000 0.898 402 R CA 0.480 56.501 56.100 -0.132 0.000 1.046 402 R CB 0.643 30.824 30.300 -0.198 0.000 1.026 402 R HN 0.388 nan 8.270 nan 0.000 0.512 403 G N 1.766 110.480 108.800 -0.144 0.000 2.569 403 G HA2 -0.359 3.601 3.960 0.000 0.000 0.259 403 G HA3 -0.359 3.601 3.960 0.000 0.000 0.259 403 G C 0.198 174.953 174.900 -0.242 0.000 1.263 403 G CA 0.162 45.174 45.100 -0.147 0.000 0.928 403 G HN 0.362 nan 8.290 nan 0.000 0.572 404 R N 0.019 120.387 120.500 -0.220 0.000 2.404 404 R HA 0.222 4.562 4.340 0.000 0.000 0.237 404 R C 1.117 177.233 176.300 -0.306 0.000 0.907 404 R CA 0.553 56.529 56.100 -0.208 0.000 1.063 404 R CB 0.368 30.633 30.300 -0.059 0.000 1.134 404 R HN 0.443 nan 8.270 nan 0.000 0.529 405 N N 0.478 118.977 118.700 -0.334 0.000 2.328 405 N HA 0.065 4.806 4.740 0.000 0.000 0.247 405 N C 0.512 175.810 175.510 -0.352 0.000 1.165 405 N CA -0.210 52.673 53.050 -0.279 0.000 0.873 405 N CB 0.439 38.829 38.487 -0.161 0.000 1.125 405 N HN 0.029 nan 8.380 nan 0.000 0.513 406 N N 0.261 118.587 118.700 -0.623 0.000 2.244 406 N HA -0.064 4.676 4.740 0.000 0.000 0.183 406 N C 1.096 176.451 175.510 -0.258 0.000 1.016 406 N CA 0.585 53.359 53.050 -0.461 0.000 0.866 406 N CB 0.284 38.370 38.487 -0.669 0.000 0.980 406 N HN -0.022 nan 8.380 nan 0.000 0.430 407 V N -2.801 116.912 119.914 -0.334 0.000 0.449 407 V HA -0.386 3.734 4.120 0.000 0.000 0.092 407 V C -0.135 175.939 176.094 -0.033 0.000 2.531 407 V CA 2.158 64.313 62.300 -0.242 0.000 3.708 407 V CB -1.292 30.131 31.823 -0.667 0.000 0.981 407 V HN 0.209 nan 8.190 nan 0.000 1.031 408 Y N -0.529 120.014 120.300 0.404 0.000 2.631 408 Y HA 0.781 5.331 4.550 0.000 0.000 0.328 408 Y C 1.227 177.440 175.900 0.521 0.000 1.118 408 Y CA -0.691 57.607 58.100 0.330 0.000 1.206 408 Y CB 0.314 38.891 38.460 0.195 0.000 1.337 408 Y HN 0.297 nan 8.280 nan 0.000 0.515 409 H N -0.544 118.826 119.070 0.500 0.000 2.791 409 H HA -0.201 4.355 4.556 0.000 0.000 0.302 409 H C -0.493 175.001 175.328 0.278 0.000 1.198 409 H CA 0.453 56.715 56.048 0.357 0.000 1.145 409 H CB -1.178 28.784 29.762 0.334 0.000 1.385 409 H HN 0.502 nan 8.280 nan 0.000 0.409 410 N N 2.133 120.847 118.700 0.024 0.000 2.508 410 N HA -0.014 4.727 4.740 0.000 0.000 0.253 410 N C 0.758 176.102 175.510 -0.277 0.000 1.145 410 N CA -0.201 52.511 53.050 -0.563 0.000 0.973 410 N CB 0.170 37.928 38.487 -1.214 0.000 1.305 410 N HN 0.439 nan 8.380 nan 0.000 0.506 411 N N 1.685 120.299 118.700 -0.142 0.000 2.279 411 N HA 0.091 4.831 4.740 0.000 0.000 0.226 411 N C 0.539 175.960 175.510 -0.148 0.000 1.126 411 N CA -0.530 52.447 53.050 -0.121 0.000 0.846 411 N CB -0.157 38.297 38.487 -0.054 0.000 1.050 411 N HN 0.321 nan 8.380 nan 0.000 0.502 412 G N 0.811 109.489 108.800 -0.204 0.000 2.554 412 G HA2 0.275 4.235 3.960 0.000 0.000 0.238 412 G HA3 0.275 4.235 3.960 0.000 0.000 0.238 412 G C 0.204 175.011 174.900 -0.155 0.000 1.259 412 G CA -0.543 44.461 45.100 -0.159 0.000 0.843 412 G HN 0.340 nan 8.290 nan 0.000 0.582 413 I N 0.700 121.201 120.570 -0.115 0.000 2.741 413 I HA -0.045 4.125 4.170 0.000 0.000 0.288 413 I C 0.731 176.755 176.117 -0.155 0.000 1.192 413 I CA 0.183 61.419 61.300 -0.107 0.000 1.426 413 I CB 0.787 38.773 38.000 -0.023 0.000 1.367 413 I HN 0.428 nan 8.210 nan 0.000 0.563 414 Q N 5.554 125.216 119.800 -0.229 0.000 2.259 414 Q HA 0.318 4.658 4.340 0.000 0.000 0.249 414 Q C -0.942 174.784 176.000 -0.457 0.000 0.914 414 Q CA -0.124 55.445 55.803 -0.391 0.000 0.904 414 Q CB 1.350 29.757 28.738 -0.552 0.000 1.213 414 Q HN 0.621 nan 8.270 nan 0.000 0.428 415 T N 4.294 118.580 114.554 -0.447 0.000 2.807 415 T HA 0.501 4.852 4.350 0.000 0.000 0.279 415 T C -1.143 173.392 174.700 -0.276 0.000 0.993 415 T CA -0.338 61.578 62.100 -0.306 0.000 0.970 415 T CB 0.374 69.171 68.868 -0.119 0.000 0.950 415 T HN 0.531 nan 8.240 nan 0.000 0.441 416 W N 1.901 123.242 121.300 0.068 0.000 2.475 416 W HA 0.489 5.149 4.660 0.001 0.000 0.317 416 W C -0.690 175.924 176.519 0.159 0.000 1.046 416 W CA -1.179 56.219 57.345 0.089 0.000 1.215 416 W CB 1.078 30.562 29.460 0.041 0.000 1.335 416 W HN 0.615 nan 8.180 nan 0.000 0.471 417 W N 5.502 126.939 121.300 0.228 0.000 2.342 417 W HA 0.525 5.185 4.660 0.000 0.000 0.310 417 W C -1.104 175.463 176.519 0.080 0.000 1.128 417 W CA -1.360 56.055 57.345 0.115 0.000 1.322 417 W CB 0.492 30.003 29.460 0.084 0.000 1.251 417 W HN 0.021 nan 8.180 nan 0.000 0.439 418 V N 8.372 128.338 119.914 0.086 0.000 2.385 418 V HA 0.222 4.342 4.120 0.000 0.000 0.269 418 V C 0.486 176.442 176.094 -0.229 0.000 1.043 418 V CA -0.707 61.505 62.300 -0.147 0.000 0.906 418 V CB 0.436 32.160 31.823 -0.165 0.000 0.995 418 V HN 0.370 nan 8.190 nan 0.000 0.467 419 K N 3.003 123.157 120.400 -0.409 0.000 2.098 419 K HA 0.594 4.914 4.320 0.000 0.000 0.244 419 K C 1.328 177.930 176.600 0.003 0.000 1.014 419 K CA -0.095 55.973 56.287 -0.364 0.000 0.917 419 K CB 1.036 33.179 32.500 -0.594 0.000 1.072 419 K HN 0.623 nan 8.250 nan 0.000 0.477 420 A N 1.293 124.138 122.820 0.043 0.000 2.070 420 A HA -0.156 4.164 4.320 0.000 0.000 0.220 420 A C 1.259 178.906 177.584 0.105 0.000 1.159 420 A CA 1.901 54.006 52.037 0.113 0.000 0.656 420 A CB -0.548 18.474 19.000 0.037 0.000 0.800 420 A HN 0.848 nan 8.150 nan 0.000 0.453 421 D N -2.144 118.277 120.400 0.035 0.000 2.349 421 D HA 0.251 4.891 4.640 0.000 0.000 0.224 421 D C 1.199 177.528 176.300 0.048 0.000 1.029 421 D CA 0.903 54.917 54.000 0.023 0.000 0.879 421 D CB -0.601 40.179 40.800 -0.034 0.000 0.906 421 D HN 0.711 nan 8.370 nan 0.000 0.528 422 G N -0.305 108.556 108.800 0.102 0.000 2.199 422 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 422 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 422 G C 0.093 174.894 174.900 -0.166 0.000 0.982 422 G CA 0.078 45.167 45.100 -0.018 0.000 0.632 422 G HN 0.375 nan 8.290 nan 0.000 0.529 423 E N -0.073 120.028 120.200 -0.165 0.000 2.390 423 E HA 0.535 4.885 4.350 0.000 0.000 0.261 423 E C 0.181 176.623 176.600 -0.265 0.000 1.076 423 E CA -0.154 56.123 56.400 -0.204 0.000 0.905 423 E CB 1.926 31.515 29.700 -0.185 0.000 0.984 423 E HN 0.329 nan 8.360 nan 0.000 0.427 424 V N 1.922 121.690 119.914 -0.243 0.000 2.638 424 V HA 0.316 4.436 4.120 0.000 0.000 0.306 424 V C -0.161 175.847 176.094 -0.142 0.000 1.052 424 V CA -0.730 61.435 62.300 -0.225 0.000 0.885 424 V CB 1.984 33.624 31.823 -0.304 0.000 0.999 424 V HN 0.529 nan 8.190 nan 0.000 0.424 425 E N 2.172 122.386 120.200 0.023 0.000 2.238 425 E HA 0.345 4.695 4.350 0.000 0.000 0.267 425 E C -0.995 175.841 176.600 0.393 0.000 0.887 425 E CA -0.970 55.532 56.400 0.170 0.000 0.769 425 E CB 2.228 32.086 29.700 0.262 0.000 1.187 425 E HN 0.650 nan 8.360 nan 0.000 0.416 426 N N 2.206 121.135 118.700 0.383 0.000 2.420 426 N HA 0.135 4.875 4.740 0.000 0.000 0.262 426 N C -1.027 174.646 175.510 0.272 0.000 1.144 426 N CA -0.085 53.236 53.050 0.451 0.000 0.952 426 N CB 0.586 39.301 38.487 0.380 0.000 1.081 426 N HN 0.332 nan 8.380 nan 0.000 0.480 427 V N 0.154 120.196 119.914 0.213 0.000 3.102 427 V HA 0.671 4.791 4.120 0.000 0.000 0.312 427 V C -0.266 175.847 176.094 0.031 0.000 1.135 427 V CA -0.972 61.396 62.300 0.114 0.000 1.022 427 V CB 1.818 33.705 31.823 0.105 0.000 1.056 427 V HN 0.557 nan 8.190 nan 0.000 0.436 428 E N 1.957 122.159 120.200 0.003 0.000 2.212 428 E HA 0.728 5.078 4.350 0.000 0.000 0.270 428 E C -0.901 175.669 176.600 -0.049 0.000 0.956 428 E CA -0.747 55.639 56.400 -0.024 0.000 0.825 428 E CB 2.512 32.206 29.700 -0.011 0.000 1.167 428 E HN 0.836 nan 8.360 nan 0.000 0.400 429 I N -1.826 118.712 120.570 -0.054 0.000 2.785 429 I HA 0.914 5.084 4.170 0.000 0.000 0.302 429 I C -0.774 175.314 176.117 -0.049 0.000 1.069 429 I CA -0.796 60.462 61.300 -0.071 0.000 1.045 429 I CB 2.168 40.115 38.000 -0.087 0.000 1.236 429 I HN 0.580 nan 8.210 nan 0.000 0.429 430 A N 0.000 122.790 122.820 -0.051 0.000 2.254 430 A HA 0.000 4.320 4.320 0.000 0.000 0.244 430 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 430 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 430 A HN 0.000 nan 8.150 nan 0.000 0.486