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 2a3k_1_A DATA FIRST_RESID 65 DATA SEQUENCE NTPREVTLHF LRTAGHPLTR WALQRQPPSP KQLEEEFLKI PSNFVSPEDL DATA SEQUENCE DIPGHASKDR YKTILPNPQS RVCLGXXXXX XXXDYINANY IRGYDGKEKV DATA SEQUENCE YIATQGPMPN TVSDFWEMVW QEEVSLIVML TQLRXXXXXX VHYWPTEEET DATA SEQUENCE YGPFQIRIQD MKECPEYTVR QLTIQYQEER RSVKHILFSA WPDHQTPESA DATA SEQUENCE GPLLRLVAEV EEXXXXXXXX GPIVVHCSAG IGRTGCFIAT RIGCQQLKAR DATA SEQUENCE GEVDILGIVC QLRLDRGGMI QTAEQYQFLH HTLALYAGQL PEEP 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 65 N HA 0.000 nan 4.740 nan 0.000 0.220 65 N C 0.000 175.513 175.510 0.005 0.000 1.280 65 N CA 0.000 53.053 53.050 0.005 0.000 0.885 65 N CB 0.000 38.492 38.487 0.009 0.000 1.341 66 T N -0.025 114.530 114.554 0.001 0.000 2.720 66 T HA -0.053 4.285 4.350 -0.019 0.000 0.268 66 T C -1.086 173.614 174.700 -0.000 0.000 1.037 66 T CA 1.488 63.587 62.100 -0.002 0.000 1.144 66 T CB -0.507 68.355 68.868 -0.009 0.000 0.864 66 T HN 0.321 nan 8.240 nan 0.000 0.444 67 P HA -0.124 nan 4.420 nan 0.000 0.216 67 P C 1.721 179.023 177.300 0.004 0.000 1.150 67 P CA 0.917 64.015 63.100 -0.004 0.000 0.843 67 P CB -0.122 31.574 31.700 -0.006 0.000 0.787 68 R N -0.117 120.389 120.500 0.010 0.000 2.096 68 R HA -0.134 4.195 4.340 -0.019 0.000 0.235 68 R C 2.098 178.415 176.300 0.028 0.000 1.127 68 R CA 1.705 57.815 56.100 0.017 0.000 0.968 68 R CB -1.499 28.812 30.300 0.018 0.000 0.861 68 R HN 0.233 nan 8.270 nan 0.000 0.440 69 E N -0.474 119.743 120.200 0.029 0.000 2.158 69 E HA 0.026 4.364 4.350 -0.019 0.000 0.191 69 E C 1.984 178.627 176.600 0.071 0.000 0.982 69 E CA 1.227 57.655 56.400 0.047 0.000 0.823 69 E CB -0.151 29.568 29.700 0.033 0.000 0.766 69 E HN 0.263 nan 8.360 nan 0.000 0.468 70 V N 0.385 120.325 119.914 0.044 0.000 2.343 70 V HA -0.275 3.833 4.120 -0.019 0.000 0.247 70 V C 2.113 178.275 176.094 0.113 0.000 1.051 70 V CA 2.151 64.484 62.300 0.056 0.000 1.036 70 V CB -0.641 31.187 31.823 0.009 0.000 0.654 70 V HN 0.341 nan 8.190 nan 0.000 0.451 71 T N 0.267 114.860 114.554 0.066 0.000 2.746 71 T HA -0.107 4.231 4.350 -0.019 0.000 0.267 71 T C 1.832 176.603 174.700 0.118 0.000 1.039 71 T CA 1.496 63.632 62.100 0.060 0.000 1.142 71 T CB -0.247 68.624 68.868 0.005 0.000 0.866 71 T HN 0.309 nan 8.240 nan 0.000 0.444 72 L N -0.206 121.077 121.223 0.101 0.000 2.156 72 L HA -0.021 4.307 4.340 -0.019 0.000 0.208 72 L C 2.443 179.379 176.870 0.110 0.000 1.095 72 L CA 1.226 56.118 54.840 0.087 0.000 0.770 72 L CB -0.459 41.636 42.059 0.061 0.000 0.914 72 L HN 0.367 nan 8.230 nan 0.000 0.439 73 H N -0.465 118.642 119.070 0.060 0.000 2.357 73 H HA -0.227 4.318 4.556 -0.019 0.000 0.301 73 H C 2.075 177.440 175.328 0.062 0.000 1.082 73 H CA 1.673 57.751 56.048 0.049 0.000 1.342 73 H CB -0.021 29.770 29.762 0.048 0.000 1.389 73 H HN 0.214 nan 8.280 nan 0.000 0.511 74 F N 0.845 120.855 119.950 0.100 0.000 2.069 74 F HA -0.212 4.304 4.527 -0.019 0.000 0.298 74 F C 1.979 177.752 175.800 -0.045 0.000 1.113 74 F CA 1.675 59.692 58.000 0.029 0.000 1.214 74 F CB -0.423 38.591 39.000 0.023 0.000 0.978 74 F HN 0.161 nan 8.300 nan 0.000 0.474 75 L N -0.259 121.033 121.223 0.116 0.000 2.131 75 L HA -0.201 4.127 4.340 -0.019 0.000 0.210 75 L C 2.434 179.237 176.870 -0.112 0.000 1.092 75 L CA 1.385 56.231 54.840 0.010 0.000 0.759 75 L CB -0.567 41.524 42.059 0.053 0.000 0.903 75 L HN 0.083 nan 8.230 nan 0.000 0.435 76 R N -0.950 119.467 120.500 -0.138 0.000 2.200 76 R HA -0.043 4.286 4.340 -0.019 0.000 0.208 76 R C 2.089 178.247 176.300 -0.236 0.000 1.033 76 R CA 1.465 57.465 56.100 -0.167 0.000 1.000 76 R CB -0.002 30.206 30.300 -0.153 0.000 0.906 76 R HN 0.471 nan 8.270 nan 0.000 0.462 77 T N -3.445 110.911 114.554 -0.331 0.000 2.955 77 T HA 0.339 4.678 4.350 -0.019 0.000 0.251 77 T C 0.864 175.369 174.700 -0.325 0.000 1.002 77 T CA 0.010 61.913 62.100 -0.327 0.000 0.970 77 T CB 0.278 68.906 68.868 -0.400 0.000 1.091 77 T HN 0.087 nan 8.240 nan 0.000 0.495 78 A N 0.711 123.227 122.820 -0.507 0.000 2.520 78 A HA 0.597 4.905 4.320 -0.019 0.000 0.235 78 A C 0.759 178.194 177.584 -0.247 0.000 1.065 78 A CA 0.388 52.103 52.037 -0.535 0.000 0.764 78 A CB -0.629 17.764 19.000 -1.012 0.000 1.002 78 A HN 1.262 nan 8.150 nan 0.000 0.502 79 G N -0.295 108.425 108.800 -0.133 0.000 2.633 79 G HA2 0.486 4.434 3.960 -0.019 0.000 0.299 79 G HA3 0.486 4.434 3.960 -0.019 0.000 0.299 79 G C -1.161 173.796 174.900 0.094 0.000 1.501 79 G CA -0.424 44.667 45.100 -0.015 0.000 0.887 79 G HN 1.152 nan 8.290 nan 0.000 0.561 80 H N 2.655 121.738 119.070 0.021 0.000 2.562 80 H HA 0.356 4.901 4.556 -0.018 0.000 0.230 80 H C -2.537 172.819 175.328 0.046 0.000 1.415 80 H CA -1.699 54.379 56.048 0.050 0.000 1.454 80 H CB 1.884 31.704 29.762 0.097 0.000 1.716 80 H HN 0.387 nan 8.280 nan 0.000 0.538 81 P HA 0.037 nan 4.420 nan 0.000 0.267 81 P C -0.357 176.967 177.300 0.040 0.000 1.209 81 P CA 0.112 63.246 63.100 0.056 0.000 0.763 81 P CB 1.526 33.260 31.700 0.055 0.000 0.816 82 L N 3.253 124.454 121.223 -0.038 0.000 2.309 82 L HA 0.360 4.689 4.340 -0.019 0.000 0.282 82 L C 1.393 178.273 176.870 0.016 0.000 1.036 82 L CA -0.730 54.087 54.840 -0.038 0.000 0.806 82 L CB 1.397 43.386 42.059 -0.117 0.000 1.220 82 L HN 0.365 nan 8.230 nan 0.000 0.429 83 T N -1.400 113.195 114.554 0.068 0.000 2.900 83 T HA 0.080 4.418 4.350 -0.019 0.000 0.307 83 T C 1.138 175.888 174.700 0.083 0.000 1.065 83 T CA -0.373 61.784 62.100 0.095 0.000 1.105 83 T CB 1.150 70.111 68.868 0.156 0.000 0.979 83 T HN 0.674 nan 8.240 nan 0.000 0.544 84 R N 0.324 120.874 120.500 0.083 0.000 2.103 84 R HA -0.147 4.182 4.340 -0.019 0.000 0.242 84 R C 2.113 178.459 176.300 0.076 0.000 1.142 84 R CA 1.978 58.113 56.100 0.058 0.000 0.960 84 R CB -0.453 29.883 30.300 0.061 0.000 0.858 84 R HN 0.894 nan 8.270 nan 0.000 0.439 85 W N 0.783 122.073 121.300 -0.015 0.000 2.333 85 W HA -0.227 4.418 4.660 -0.025 0.000 0.316 85 W C 2.155 178.667 176.519 -0.010 0.000 1.215 85 W CA 2.423 59.761 57.345 -0.013 0.000 1.278 85 W CB -0.613 28.842 29.460 -0.008 0.000 1.154 85 W HN 0.220 nan 8.180 nan 0.000 0.486 86 A N 0.348 123.221 122.820 0.089 0.000 1.892 86 A HA -0.268 4.040 4.320 -0.019 0.000 0.218 86 A C 2.006 179.455 177.584 -0.224 0.000 1.188 86 A CA 2.122 54.092 52.037 -0.112 0.000 0.631 86 A CB -1.431 17.641 19.000 0.121 0.000 0.822 86 A HN 0.501 nan 8.150 nan 0.000 0.447 87 L N -0.392 120.753 121.223 -0.130 0.000 2.043 87 L HA -0.246 4.082 4.340 -0.019 0.000 0.212 87 L C 2.481 179.243 176.870 -0.180 0.000 1.075 87 L CA 2.511 57.275 54.840 -0.126 0.000 0.752 87 L CB -0.501 41.500 42.059 -0.096 0.000 0.891 87 L HN 0.530 nan 8.230 nan 0.000 0.432 88 Q N -1.384 118.272 119.800 -0.241 0.000 2.163 88 Q HA 0.003 4.331 4.340 -0.019 0.000 0.198 88 Q C 1.559 177.362 176.000 -0.329 0.000 0.954 88 Q CA 0.896 56.551 55.803 -0.247 0.000 0.851 88 Q CB 0.220 28.834 28.738 -0.207 0.000 0.928 88 Q HN 0.416 nan 8.270 nan 0.000 0.459 89 R N -0.749 119.406 120.500 -0.575 0.000 2.487 89 R HA 0.196 4.524 4.340 -0.019 0.000 0.272 89 R C 0.247 176.182 176.300 -0.608 0.000 0.928 89 R CA 0.174 55.885 56.100 -0.648 0.000 1.077 89 R CB 1.105 30.788 30.300 -1.027 0.000 1.265 89 R HN 0.111 nan 8.270 nan 0.000 0.537 90 Q N 1.205 120.669 119.800 -0.560 0.000 3.576 90 Q HA 0.195 4.524 4.340 -0.019 0.000 0.249 90 Q C -2.647 173.236 176.000 -0.195 0.000 0.771 90 Q CA -1.133 54.463 55.803 -0.345 0.000 0.897 90 Q CB 1.725 30.227 28.738 -0.392 0.000 1.551 90 Q HN -0.026 nan 8.270 nan 0.000 0.388 91 P HA 0.297 nan 4.420 nan 0.000 0.274 91 P C -2.600 174.666 177.300 -0.056 0.000 1.256 91 P CA -1.101 61.941 63.100 -0.096 0.000 0.795 91 P CB -0.072 31.574 31.700 -0.089 0.000 1.038 92 P HA 0.087 nan 4.420 nan 0.000 0.276 92 P C 0.108 177.381 177.300 -0.045 0.000 1.230 92 P CA -0.094 62.998 63.100 -0.013 0.000 0.776 92 P CB 0.100 31.802 31.700 0.004 0.000 0.888 93 S N 3.484 119.177 115.700 -0.013 0.000 2.559 93 S HA 0.039 4.498 4.470 -0.019 0.000 0.282 93 S C -1.525 173.060 174.600 -0.026 0.000 1.336 93 S CA -0.556 57.633 58.200 -0.017 0.000 1.037 93 S CB -0.472 62.729 63.200 0.003 0.000 0.853 93 S HN 0.282 nan 8.310 nan 0.000 0.523 94 P HA -0.155 nan 4.420 nan 0.000 0.216 94 P C 1.789 179.094 177.300 0.008 0.000 1.154 94 P CA 1.254 64.341 63.100 -0.021 0.000 0.865 94 P CB -0.044 31.648 31.700 -0.014 0.000 0.789 95 K N -0.376 120.034 120.400 0.017 0.000 2.025 95 K HA -0.167 4.142 4.320 -0.019 0.000 0.207 95 K C 2.257 178.888 176.600 0.051 0.000 1.049 95 K CA 1.550 57.857 56.287 0.033 0.000 0.933 95 K CB -1.207 31.310 32.500 0.027 0.000 0.714 95 K HN 0.313 nan 8.250 nan 0.000 0.438 96 Q N -0.221 119.609 119.800 0.049 0.000 2.135 96 Q HA -0.083 4.246 4.340 -0.019 0.000 0.204 96 Q C 2.270 178.337 176.000 0.112 0.000 0.981 96 Q CA 1.981 57.830 55.803 0.075 0.000 0.856 96 Q CB -0.277 28.506 28.738 0.075 0.000 0.902 96 Q HN 0.388 nan 8.270 nan 0.000 0.425 97 L N 0.239 121.513 121.223 0.086 0.000 2.156 97 L HA -0.144 4.184 4.340 -0.019 0.000 0.208 97 L C 2.207 179.228 176.870 0.252 0.000 1.095 97 L CA 0.875 55.809 54.840 0.158 0.000 0.770 97 L CB -0.295 41.749 42.059 -0.025 0.000 0.914 97 L HN 0.226 nan 8.230 nan 0.000 0.439 98 E N 0.339 120.632 120.200 0.156 0.000 2.017 98 E HA -0.238 4.100 4.350 -0.019 0.000 0.193 98 E C 2.011 178.707 176.600 0.161 0.000 0.997 98 E CA 1.358 57.850 56.400 0.154 0.000 0.804 98 E CB -0.079 29.677 29.700 0.094 0.000 0.757 98 E HN 0.501 nan 8.360 nan 0.000 0.448 99 E N 0.890 121.160 120.200 0.117 0.000 2.048 99 E HA -0.284 4.055 4.350 -0.019 0.000 0.202 99 E C 2.154 178.817 176.600 0.106 0.000 1.021 99 E CA 1.596 58.051 56.400 0.092 0.000 0.825 99 E CB -0.157 29.589 29.700 0.076 0.000 0.756 99 E HN 0.257 nan 8.360 nan 0.000 0.454 100 E N -0.004 120.291 120.200 0.158 0.000 2.070 100 E HA -0.248 4.090 4.350 -0.019 0.000 0.197 100 E C 1.925 178.590 176.600 0.108 0.000 1.004 100 E CA 1.249 57.763 56.400 0.189 0.000 0.805 100 E CB -0.197 29.692 29.700 0.314 0.000 0.744 100 E HN 0.220 nan 8.360 nan 0.000 0.451 101 F N 0.989 120.866 119.950 -0.120 0.000 2.171 101 F HA -0.132 4.383 4.527 -0.020 0.000 0.300 101 F C 1.955 177.649 175.800 -0.178 0.000 1.090 101 F CA 1.205 58.994 58.000 -0.352 0.000 1.293 101 F CB -0.077 38.674 39.000 -0.415 0.000 1.013 101 F HN 0.027 nan 8.300 nan 0.000 0.486 102 L N -0.151 121.063 121.223 -0.016 0.000 2.201 102 L HA -0.204 4.124 4.340 -0.019 0.000 0.212 102 L C 2.124 178.883 176.870 -0.185 0.000 1.105 102 L CA 1.281 56.071 54.840 -0.082 0.000 0.775 102 L CB -0.515 41.551 42.059 0.013 0.000 0.913 102 L HN 0.074 nan 8.230 nan 0.000 0.440 103 K N 0.023 120.318 120.400 -0.175 0.000 2.432 103 K HA 0.068 4.377 4.320 -0.019 0.000 0.196 103 K C 0.493 176.814 176.600 -0.465 0.000 1.038 103 K CA 0.328 56.444 56.287 -0.285 0.000 0.986 103 K CB 0.109 32.506 32.500 -0.171 0.000 0.782 103 K HN 0.257 nan 8.250 nan 0.000 0.485 104 I N 3.627 123.981 120.570 -0.360 0.000 2.363 104 I HA 0.085 4.243 4.170 -0.019 0.000 0.292 104 I C -2.198 173.702 176.117 -0.363 0.000 1.075 104 I CA -2.203 58.917 61.300 -0.299 0.000 1.333 104 I CB 0.246 38.046 38.000 -0.333 0.000 1.415 104 I HN -0.162 nan 8.210 nan 0.000 0.502 105 P HA 0.177 nan 4.420 nan 0.000 0.272 105 P C 0.389 177.536 177.300 -0.256 0.000 1.223 105 P CA -0.270 62.678 63.100 -0.253 0.000 0.784 105 P CB 0.925 32.509 31.700 -0.193 0.000 0.923 106 S N 0.983 116.517 115.700 -0.276 0.000 2.357 106 S HA -0.117 4.341 4.470 -0.019 0.000 0.221 106 S C 0.921 175.211 174.600 -0.517 0.000 1.031 106 S CA 1.173 59.088 58.200 -0.475 0.000 0.982 106 S CB -0.938 61.960 63.200 -0.503 0.000 0.853 106 S HN 0.741 nan 8.310 nan 0.000 0.458 107 N N -0.380 118.148 118.700 -0.285 0.000 2.776 107 N HA -0.171 4.558 4.740 -0.019 0.000 0.250 107 N C -0.839 174.598 175.510 -0.121 0.000 1.112 107 N CA 0.274 53.226 53.050 -0.162 0.000 0.733 107 N CB -2.215 36.195 38.487 -0.128 0.000 1.097 107 N HN 0.347 nan 8.380 nan 0.000 0.558 108 F N -0.122 119.826 119.950 -0.003 0.000 2.518 108 F HA 0.195 4.711 4.527 -0.019 0.000 0.359 108 F C 1.341 177.148 175.800 0.011 0.000 1.118 108 F CA -0.653 57.351 58.000 0.007 0.000 1.287 108 F CB 0.604 39.607 39.000 0.005 0.000 1.132 108 F HN -0.192 nan 8.300 nan 0.000 0.587 109 V N 2.106 122.170 119.914 0.250 0.000 2.637 109 V HA 0.099 4.207 4.120 -0.019 0.000 0.296 109 V C 0.174 176.335 176.094 0.112 0.000 1.046 109 V CA -1.081 61.302 62.300 0.137 0.000 1.066 109 V CB 0.652 32.536 31.823 0.101 0.000 0.968 109 V HN 0.800 nan 8.190 nan 0.000 0.483 110 S N 4.278 120.023 115.700 0.075 0.000 2.562 110 S HA 0.201 4.659 4.470 -0.019 0.000 0.281 110 S C -1.657 172.966 174.600 0.039 0.000 1.333 110 S CA -0.873 57.356 58.200 0.049 0.000 1.052 110 S CB 0.809 64.032 63.200 0.038 0.000 0.884 110 S HN 0.619 nan 8.310 nan 0.000 0.506 111 P HA -0.117 nan 4.420 nan 0.000 0.217 111 P C 0.786 178.110 177.300 0.040 0.000 1.148 111 P CA 1.258 64.393 63.100 0.059 0.000 0.828 111 P CB -0.004 31.738 31.700 0.071 0.000 0.783 112 E N -0.828 119.389 120.200 0.028 0.000 2.216 112 E HA -0.042 4.296 4.350 -0.019 0.000 0.192 112 E C 1.817 178.422 176.600 0.008 0.000 0.988 112 E CA 1.415 57.826 56.400 0.019 0.000 0.834 112 E CB -1.224 28.486 29.700 0.017 0.000 0.772 112 E HN 0.348 nan 8.360 nan 0.000 0.479 113 D N 0.658 121.064 120.400 0.008 0.000 2.328 113 D HA 0.154 4.782 4.640 -0.019 0.000 0.226 113 D C 1.564 177.859 176.300 -0.008 0.000 1.066 113 D CA 0.206 54.210 54.000 0.006 0.000 0.861 113 D CB -0.276 nan 40.800 nan 0.000 0.912 113 D HN 0.080 nan 8.370 nan 0.000 0.521 114 L N -0.273 120.928 121.223 -0.037 0.000 2.388 114 L HA 0.268 4.597 4.340 -0.019 0.000 0.209 114 L C 1.579 178.394 176.870 -0.092 0.000 1.061 114 L CA 1.926 56.717 54.840 -0.082 0.000 0.834 114 L CB -0.072 41.879 42.059 -0.180 0.000 1.029 114 L HN 0.346 nan 8.230 nan 0.000 0.473 115 D N 1.221 121.574 120.400 -0.078 0.000 2.980 115 D HA -0.205 4.423 4.640 -0.019 0.000 0.218 115 D C 0.059 176.328 176.300 -0.052 0.000 1.225 115 D CA 1.245 55.219 54.000 -0.044 0.000 0.804 115 D CB -2.439 38.352 40.800 -0.015 0.000 0.906 115 D HN 0.709 nan 8.370 nan 0.000 0.396 116 I N -2.467 118.048 120.570 -0.092 0.000 2.531 116 I HA 0.561 4.720 4.170 -0.019 0.000 0.283 116 I C -2.654 173.452 176.117 -0.018 0.000 1.083 116 I CA -2.452 58.809 61.300 -0.065 0.000 1.071 116 I CB 2.233 40.186 38.000 -0.079 0.000 1.210 116 I HN 0.006 nan 8.210 nan 0.000 0.450 117 P HA 0.106 nan 4.420 nan 0.000 0.263 117 P C 0.915 178.218 177.300 0.005 0.000 1.195 117 P CA 0.929 64.043 63.100 0.023 0.000 0.762 117 P CB 0.947 32.654 31.700 0.012 0.000 0.799 118 G N 3.386 112.172 108.800 -0.023 0.000 2.160 118 G HA2 -0.292 3.656 3.960 -0.019 0.000 0.251 118 G HA3 -0.292 3.656 3.960 -0.019 0.000 0.251 118 G C 0.681 175.497 174.900 -0.140 0.000 1.008 118 G CA 0.737 45.787 45.100 -0.084 0.000 0.724 118 G HN 0.870 nan 8.290 nan 0.000 0.514 119 H N -2.116 116.796 119.070 -0.263 0.000 2.524 119 H HA 0.521 5.065 4.556 -0.019 0.000 0.282 119 H C 2.513 177.687 175.328 -0.257 0.000 1.016 119 H CA 1.310 57.061 56.048 -0.495 0.000 1.270 119 H CB -0.234 28.877 29.762 -1.085 0.000 1.394 119 H HN 0.585 nan 8.280 nan 0.000 0.568 120 A N 1.219 123.575 122.820 -0.773 0.000 1.917 120 A HA -0.231 4.078 4.320 -0.019 0.000 0.219 120 A C 2.371 179.830 177.584 -0.207 0.000 1.182 120 A CA 1.884 53.593 52.037 -0.546 0.000 0.633 120 A CB -0.942 17.807 19.000 -0.419 0.000 0.819 120 A HN 0.661 nan 8.150 nan 0.000 0.448 121 S N -1.631 113.987 115.700 -0.136 0.000 2.710 121 S HA 0.240 4.699 4.470 -0.019 0.000 0.224 121 S C 0.783 175.380 174.600 -0.005 0.000 0.948 121 S CA 0.460 58.623 58.200 -0.061 0.000 0.949 121 S CB -0.038 63.132 63.200 -0.050 0.000 0.778 121 S HN 0.559 nan 8.310 nan 0.000 0.498 122 K N 0.744 121.174 120.400 0.049 0.000 2.477 122 K HA 0.235 4.544 4.320 -0.019 0.000 0.208 122 K C -0.842 175.853 176.600 0.158 0.000 1.117 122 K CA -0.197 56.168 56.287 0.129 0.000 1.039 122 K CB 0.632 33.287 32.500 0.258 0.000 0.937 122 K HN 0.399 nan 8.250 nan 0.000 0.570 123 D N 0.563 121.036 120.400 0.120 0.000 2.185 123 D HA 0.115 4.744 4.640 -0.019 0.000 0.247 123 D C 0.415 176.691 176.300 -0.040 0.000 1.027 123 D CA -0.275 53.780 54.000 0.092 0.000 0.861 123 D CB 2.239 43.130 40.800 0.152 0.000 1.202 123 D HN -0.046 nan 8.370 nan 0.000 0.453 124 R N 1.256 121.680 120.500 -0.127 0.000 2.100 124 R HA -0.033 4.296 4.340 -0.019 0.000 0.220 124 R C -0.160 175.815 176.300 -0.541 0.000 1.091 124 R CA 0.979 56.846 56.100 -0.389 0.000 0.986 124 R CB 0.247 30.213 30.300 -0.557 0.000 0.888 124 R HN 0.434 nan 8.270 nan 0.000 0.444 125 Y N -0.721 119.590 120.300 0.017 0.000 2.376 125 Y HA 0.236 4.774 4.550 -0.020 0.000 0.340 125 Y C 0.851 176.751 175.900 0.001 0.000 0.965 125 Y CA -1.021 57.081 58.100 0.002 0.000 1.078 125 Y CB 2.169 40.627 38.460 -0.004 0.000 1.193 125 Y HN -0.329 nan 8.280 nan 0.000 0.452 126 K N -0.694 119.779 120.400 0.122 0.000 2.211 126 K HA -0.108 4.201 4.320 -0.019 0.000 0.204 126 K C 1.521 178.150 176.600 0.047 0.000 1.047 126 K CA 1.777 58.101 56.287 0.062 0.000 0.935 126 K CB -0.668 31.847 32.500 0.025 0.000 0.728 126 K HN 0.924 nan 8.250 nan 0.000 0.452 127 T N -2.149 112.411 114.554 0.010 0.000 3.086 127 T HA 0.321 4.660 4.350 -0.019 0.000 0.250 127 T C 0.552 175.128 174.700 -0.206 0.000 1.074 127 T CA -0.102 61.924 62.100 -0.124 0.000 0.988 127 T CB -0.323 68.417 68.868 -0.213 0.000 0.988 127 T HN 0.190 nan 8.240 nan 0.000 0.530 128 I N 2.215 122.772 120.570 -0.021 0.000 2.460 128 I HA 0.433 4.592 4.170 -0.019 0.000 0.277 128 I C -0.866 175.338 176.117 0.145 0.000 1.057 128 I CA -0.724 60.606 61.300 0.050 0.000 1.179 128 I CB 1.131 39.196 38.000 0.108 0.000 1.329 128 I HN 0.098 nan 8.210 nan 0.000 0.478 129 L N 7.300 128.616 121.223 0.154 0.000 2.333 129 L HA 0.637 4.965 4.340 -0.019 0.000 0.269 129 L C -2.326 174.636 176.870 0.154 0.000 1.010 129 L CA -2.018 52.922 54.840 0.167 0.000 0.818 129 L CB 1.779 43.917 42.059 0.132 0.000 1.306 129 L HN 0.250 nan 8.230 nan 0.000 0.430 130 P HA 0.093 nan 4.420 nan 0.000 0.276 130 P C -1.152 176.196 177.300 0.079 0.000 1.243 130 P CA -0.406 62.745 63.100 0.084 0.000 0.768 130 P CB 0.415 32.136 31.700 0.035 0.000 0.856 131 N N 5.460 124.201 118.700 0.069 0.000 2.412 131 N HA -0.003 4.726 4.740 -0.019 0.000 0.254 131 N C -1.060 174.482 175.510 0.053 0.000 1.232 131 N CA -1.090 51.996 53.050 0.060 0.000 0.880 131 N CB -0.304 38.214 38.487 0.052 0.000 1.076 131 N HN 0.369 nan 8.380 nan 0.000 0.458 132 P HA -0.168 nan 4.420 nan 0.000 0.216 132 P C 1.094 178.426 177.300 0.053 0.000 1.153 132 P CA 1.551 64.679 63.100 0.047 0.000 0.844 132 P CB 0.085 31.805 31.700 0.035 0.000 0.787 133 Q N 0.862 120.692 119.800 0.049 0.000 2.181 133 Q HA -0.153 4.176 4.340 -0.019 0.000 0.205 133 Q C 2.074 178.119 176.000 0.075 0.000 0.980 133 Q CA 2.537 58.370 55.803 0.050 0.000 0.862 133 Q CB -1.797 26.964 28.738 0.038 0.000 0.905 133 Q HN 0.539 nan 8.270 nan 0.000 0.429 134 S N -1.637 114.116 115.700 0.088 0.000 2.539 134 S HA 0.233 4.692 4.470 -0.019 0.000 0.221 134 S C 0.822 175.511 174.600 0.148 0.000 0.987 134 S CA -0.071 58.216 58.200 0.145 0.000 0.929 134 S CB 0.000 63.272 63.200 0.119 0.000 0.832 134 S HN 0.638 nan 8.310 nan 0.000 0.492 135 R N 1.714 122.261 120.500 0.079 0.000 2.523 135 R HA 0.115 4.443 4.340 -0.019 0.000 0.281 135 R C -0.815 175.470 176.300 -0.025 0.000 0.969 135 R CA 0.142 56.246 56.100 0.007 0.000 1.093 135 R CB 0.169 30.489 30.300 0.033 0.000 0.917 135 R HN 0.193 nan 8.270 nan 0.000 0.408 136 V N 5.660 125.437 119.914 -0.229 0.000 2.530 136 V HA 0.100 4.209 4.120 -0.019 0.000 0.282 136 V C 0.044 176.057 176.094 -0.135 0.000 1.048 136 V CA -0.392 61.717 62.300 -0.318 0.000 0.997 136 V CB 1.231 32.727 31.823 -0.544 0.000 0.987 136 V HN 0.836 nan 8.190 nan 0.000 0.477 137 C N 6.335 125.625 119.300 -0.016 0.000 2.281 137 C HA 0.478 4.926 4.460 -0.019 0.000 0.325 137 C C 0.348 175.342 174.990 0.008 0.000 1.282 137 C CA -1.037 57.985 59.018 0.007 0.000 1.640 137 C CB 0.252 28.025 27.740 0.055 0.000 2.288 137 C HN 0.739 nan 8.230 nan 0.000 0.507 138 L N 4.371 125.591 121.223 -0.006 0.000 2.530 138 L HA 0.273 4.601 4.340 -0.019 0.000 0.273 138 L C 1.260 178.160 176.870 0.050 0.000 1.141 138 L CA 0.354 55.205 54.840 0.019 0.000 0.905 138 L CB -0.209 41.863 42.059 0.022 0.000 1.202 138 L HN 0.926 nan 8.230 nan 0.000 0.473 149 Y N 2.022 122.344 120.300 0.036 0.000 2.360 149 Y HA 0.728 5.266 4.550 -0.019 0.000 0.337 149 Y C -1.279 174.635 175.900 0.023 0.000 1.039 149 Y CA -0.643 57.477 58.100 0.032 0.000 1.109 149 Y CB 1.228 39.722 38.460 0.056 0.000 1.201 149 Y HN 0.253 nan 8.280 nan 0.000 0.458 150 I N 5.941 125.992 120.570 -0.865 0.000 2.644 150 I HA 0.264 4.422 4.170 -0.019 0.000 0.291 150 I C -1.279 174.268 176.117 -0.949 0.000 1.180 150 I CA -0.783 60.088 61.300 -0.715 0.000 1.040 150 I CB 1.455 39.255 38.000 -0.334 0.000 1.255 150 I HN 0.683 nan 8.210 nan 0.000 0.422 151 N N 6.579 124.933 118.700 -0.577 0.000 2.498 151 N HA 0.437 5.165 4.740 -0.019 0.000 0.277 151 N C -1.093 174.309 175.510 -0.180 0.000 1.208 151 N CA 0.388 53.283 53.050 -0.258 0.000 1.029 151 N CB 0.166 38.656 38.487 0.005 0.000 1.403 151 N HN 0.676 nan 8.380 nan 0.000 0.500 152 A N 3.071 125.764 122.820 -0.213 0.000 2.604 152 A HA 0.620 4.928 4.320 -0.019 0.000 0.295 152 A C -1.303 176.165 177.584 -0.194 0.000 1.067 152 A CA -0.907 51.018 52.037 -0.188 0.000 0.683 152 A CB 1.103 19.952 19.000 -0.251 0.000 1.281 152 A HN 0.604 nan 8.150 nan 0.000 0.407 153 N N -0.208 118.389 118.700 -0.173 0.000 2.287 153 N HA 0.513 5.241 4.740 -0.019 0.000 0.289 153 N C -1.524 173.898 175.510 -0.148 0.000 1.066 153 N CA -0.484 52.480 53.050 -0.144 0.000 0.841 153 N CB 1.256 39.730 38.487 -0.021 0.000 1.599 153 N HN 0.599 nan 8.380 nan 0.000 0.476 154 Y N 1.410 121.713 120.300 0.004 0.000 2.702 154 Y HA 0.119 4.657 4.550 -0.020 0.000 0.336 154 Y C 0.406 176.332 175.900 0.043 0.000 1.235 154 Y CA 0.081 58.190 58.100 0.016 0.000 1.492 154 Y CB 0.452 38.911 38.460 -0.001 0.000 1.308 154 Y HN 0.212 nan 8.280 nan 0.000 0.589 155 I N 3.670 124.389 120.570 0.249 0.000 2.498 155 I HA 0.328 4.486 4.170 -0.019 0.000 0.290 155 I C -0.119 176.128 176.117 0.218 0.000 1.032 155 I CA -1.135 60.293 61.300 0.213 0.000 1.073 155 I CB 1.818 39.955 38.000 0.228 0.000 1.251 155 I HN 0.589 nan 8.210 nan 0.000 0.426 156 R N 2.066 122.656 120.500 0.151 0.000 2.641 156 R HA 0.534 4.863 4.340 -0.019 0.000 0.269 156 R C 0.675 177.078 176.300 0.172 0.000 1.074 156 R CA 0.235 56.398 56.100 0.105 0.000 1.133 156 R CB 0.933 31.264 30.300 0.051 0.000 1.029 156 R HN 0.885 nan 8.270 nan 0.000 0.488 157 G N 0.239 109.109 108.800 0.117 0.000 3.039 157 G HA2 0.089 4.037 3.960 -0.019 0.000 0.159 157 G HA3 0.089 4.037 3.960 -0.019 0.000 0.159 157 G C -1.264 173.723 174.900 0.146 0.000 1.284 157 G CA -0.432 44.779 45.100 0.186 0.000 0.996 157 G HN 0.539 nan 8.290 nan 0.000 0.592 158 Y N 0.898 121.214 120.300 0.026 0.000 2.811 158 Y HA 0.113 4.656 4.550 -0.013 0.000 0.334 158 Y C 1.025 176.916 175.900 -0.014 0.000 1.247 158 Y CA 1.065 59.164 58.100 -0.003 0.000 1.526 158 Y CB 0.274 38.724 38.460 -0.018 0.000 1.284 158 Y HN 0.646 nan 8.280 nan 0.000 0.586 159 D N 3.352 123.365 120.400 -0.644 0.000 3.070 159 D HA -0.225 4.403 4.640 -0.019 0.000 0.220 159 D C 1.150 177.320 176.300 -0.216 0.000 1.176 159 D CA 2.025 55.725 54.000 -0.499 0.000 0.924 159 D CB -1.367 39.099 40.800 -0.556 0.000 1.124 159 D HN 1.220 nan 8.370 nan 0.000 0.411 160 G N -0.191 108.534 108.800 -0.125 0.000 2.175 160 G HA2 -0.386 3.563 3.960 -0.019 0.000 0.244 160 G HA3 -0.386 3.563 3.960 -0.019 0.000 0.244 160 G C 0.349 175.219 174.900 -0.050 0.000 0.982 160 G CA 0.545 45.604 45.100 -0.069 0.000 0.641 160 G HN 0.592 nan 8.290 nan 0.000 0.527 161 K N 1.221 121.590 120.400 -0.052 0.000 2.543 161 K HA 0.048 4.357 4.320 -0.019 0.000 0.279 161 K C 0.313 176.889 176.600 -0.039 0.000 1.001 161 K CA 0.379 56.640 56.287 -0.043 0.000 1.088 161 K CB 0.244 32.726 32.500 -0.029 0.000 0.863 161 K HN 0.288 nan 8.250 nan 0.000 0.488 162 E N 3.750 123.918 120.200 -0.055 0.000 2.383 162 E HA -0.009 4.329 4.350 -0.019 0.000 0.264 162 E C 0.013 176.569 176.600 -0.073 0.000 1.050 162 E CA 0.102 56.464 56.400 -0.063 0.000 0.896 162 E CB 0.669 30.310 29.700 -0.097 0.000 0.982 162 E HN 0.547 nan 8.360 nan 0.000 0.424 163 K N -0.053 120.322 120.400 -0.043 0.000 3.160 163 K HA -0.171 4.138 4.320 -0.019 0.000 0.280 163 K C 0.991 177.565 176.600 -0.043 0.000 1.154 163 K CA 0.386 56.665 56.287 -0.012 0.000 0.822 163 K CB -1.925 30.485 32.500 -0.151 0.000 1.239 163 K HN 0.226 nan 8.250 nan 0.000 0.489 164 V N -0.655 119.178 119.914 -0.135 0.000 2.515 164 V HA -0.163 3.945 4.120 -0.019 0.000 0.250 164 V C 0.936 176.673 176.094 -0.595 0.000 1.058 164 V CA 1.520 63.576 62.300 -0.406 0.000 1.064 164 V CB -0.493 30.988 31.823 -0.571 0.000 0.675 164 V HN 0.262 nan 8.190 nan 0.000 0.461 165 Y N -2.091 118.251 120.300 0.070 0.000 2.545 165 Y HA 0.686 5.223 4.550 -0.021 0.000 0.348 165 Y C -0.338 175.600 175.900 0.063 0.000 1.002 165 Y CA -1.142 56.997 58.100 0.064 0.000 1.039 165 Y CB 1.690 40.189 38.460 0.066 0.000 1.271 165 Y HN -0.176 nan 8.280 nan 0.000 0.467 166 I N 2.311 122.982 120.570 0.168 0.000 2.362 166 I HA 0.621 4.780 4.170 -0.019 0.000 0.289 166 I C -0.460 175.683 176.117 0.044 0.000 0.994 166 I CA -0.707 60.607 61.300 0.023 0.000 1.158 166 I CB 1.343 39.273 38.000 -0.116 0.000 1.315 166 I HN 0.747 nan 8.210 nan 0.000 0.451 167 A N 4.583 127.418 122.820 0.025 0.000 2.305 167 A HA 0.839 5.147 4.320 -0.019 0.000 0.322 167 A C -0.238 177.343 177.584 -0.004 0.000 1.187 167 A CA -0.307 51.744 52.037 0.024 0.000 0.825 167 A CB 1.426 20.440 19.000 0.023 0.000 1.164 167 A HN 0.619 nan 8.150 nan 0.000 0.498 168 T N 0.432 115.004 114.554 0.030 0.000 2.802 168 T HA 0.438 4.776 4.350 -0.019 0.000 0.311 168 T C -0.736 173.992 174.700 0.047 0.000 1.405 168 T CA -0.543 61.563 62.100 0.011 0.000 1.016 168 T CB 1.164 70.026 68.868 -0.010 0.000 1.352 168 T HN 0.948 nan 8.240 nan 0.000 0.498 169 Q N 1.416 121.221 119.800 0.009 0.000 2.443 169 Q HA 0.532 4.860 4.340 -0.019 0.000 0.232 169 Q C 0.621 176.557 176.000 -0.107 0.000 1.026 169 Q CA -0.594 55.214 55.803 0.008 0.000 0.924 169 Q CB 0.120 28.862 28.738 0.006 0.000 1.256 169 Q HN 0.768 nan 8.270 nan 0.000 0.519 170 G N 1.740 110.474 108.800 -0.110 0.000 2.432 170 G HA2 0.288 4.237 3.960 -0.019 0.000 0.239 170 G HA3 0.288 4.237 3.960 -0.019 0.000 0.239 170 G C -2.326 172.361 174.900 -0.355 0.000 1.291 170 G CA -0.985 43.893 45.100 -0.370 0.000 0.863 170 G HN 0.501 nan 8.290 nan 0.000 0.560 171 P HA 0.012 nan 4.420 nan 0.000 0.267 171 P C 0.146 177.322 177.300 -0.207 0.000 1.201 171 P CA 0.436 63.297 63.100 -0.398 0.000 0.775 171 P CB 0.489 31.830 31.700 -0.598 0.000 0.854 172 M N 4.057 123.573 119.600 -0.140 0.000 2.471 172 M HA 0.285 4.753 4.480 -0.019 0.000 0.309 172 M C -1.446 174.817 176.300 -0.061 0.000 1.186 172 M CA -2.021 53.227 55.300 -0.087 0.000 1.008 172 M CB 1.084 33.644 32.600 -0.068 0.000 1.551 172 M HN 0.213 nan 8.290 nan 0.000 0.477 173 P HA -0.141 nan 4.420 nan 0.000 0.219 173 P C 0.329 177.640 177.300 0.017 0.000 1.146 173 P CA 1.270 64.367 63.100 -0.005 0.000 0.808 173 P CB -0.138 31.562 31.700 -0.001 0.000 0.779 174 N N -1.659 117.047 118.700 0.010 0.000 2.353 174 N HA -0.022 4.706 4.740 -0.019 0.000 0.185 174 N C 0.920 176.452 175.510 0.036 0.000 1.098 174 N CA 1.040 54.108 53.050 0.030 0.000 0.872 174 N CB -1.205 37.297 38.487 0.024 0.000 0.970 174 N HN 0.146 nan 8.380 nan 0.000 0.467 175 T N -3.274 111.285 114.554 0.008 0.000 3.092 175 T HA 0.255 4.594 4.350 -0.019 0.000 0.258 175 T C 1.484 176.173 174.700 -0.018 0.000 1.031 175 T CA -0.186 61.915 62.100 0.001 0.000 0.925 175 T CB -0.261 68.592 68.868 -0.026 0.000 1.036 175 T HN -0.138 nan 8.240 nan 0.000 0.544 176 V N 1.710 121.617 119.914 -0.011 0.000 2.237 176 V HA -0.165 3.944 4.120 -0.019 0.000 0.245 176 V C 2.968 179.119 176.094 0.094 0.000 1.046 176 V CA 2.241 64.514 62.300 -0.045 0.000 1.007 176 V CB -1.111 30.711 31.823 -0.002 0.000 0.638 176 V HN 0.536 nan 8.190 nan 0.000 0.445 177 S N -0.242 115.600 115.700 0.236 0.000 2.387 177 S HA -0.246 4.212 4.470 -0.019 0.000 0.230 177 S C 1.702 176.487 174.600 0.309 0.000 1.035 177 S CA 1.765 60.192 58.200 0.378 0.000 1.014 177 S CB -0.488 62.904 63.200 0.320 0.000 0.836 177 S HN 0.655 nan 8.310 nan 0.000 0.466 178 D N 0.276 120.775 120.400 0.165 0.000 2.144 178 D HA -0.070 4.559 4.640 -0.019 0.000 0.199 178 D C 1.527 177.826 176.300 -0.001 0.000 0.984 178 D CA 0.711 54.764 54.000 0.088 0.000 0.834 178 D CB -0.420 40.403 40.800 0.038 0.000 0.955 178 D HN 0.445 nan 8.370 nan 0.000 0.465 179 F N -0.204 119.609 119.950 -0.228 0.000 2.102 179 F HA -0.149 4.366 4.527 -0.020 0.000 0.298 179 F C 1.990 177.534 175.800 -0.425 0.000 1.105 179 F CA 1.452 59.186 58.000 -0.443 0.000 1.239 179 F CB -0.374 38.174 39.000 -0.753 0.000 0.991 179 F HN -0.037 nan 8.300 nan 0.000 0.474 180 W N 0.880 122.143 121.300 -0.061 0.000 2.388 180 W HA -0.119 4.528 4.660 -0.020 0.000 0.294 180 W C 2.605 178.705 176.519 -0.698 0.000 1.212 180 W CA 1.117 58.271 57.345 -0.319 0.000 1.271 180 W CB -0.562 28.781 29.460 -0.195 0.000 1.126 180 W HN 0.125 nan 8.180 nan 0.000 0.535 181 E N 0.799 120.856 120.200 -0.239 0.000 2.058 181 E HA -0.330 4.008 4.350 -0.019 0.000 0.194 181 E C 2.137 178.691 176.600 -0.077 0.000 0.997 181 E CA 1.900 58.250 56.400 -0.082 0.000 0.801 181 E CB -0.411 29.442 29.700 0.254 0.000 0.746 181 E HN 0.290 nan 8.360 nan 0.000 0.450 182 M N 0.294 119.793 119.600 -0.169 0.000 2.065 182 M HA -0.177 4.292 4.480 -0.019 0.000 0.259 182 M C 2.184 178.346 176.300 -0.231 0.000 1.069 182 M CA 1.603 56.771 55.300 -0.220 0.000 1.110 182 M CB -0.062 32.325 32.600 -0.355 0.000 1.328 182 M HN 0.115 nan 8.290 nan 0.000 0.405 183 V N 0.111 119.824 119.914 -0.335 0.000 2.324 183 V HA -0.332 3.776 4.120 -0.019 0.000 0.250 183 V C 2.099 178.165 176.094 -0.045 0.000 1.060 183 V CA 2.276 64.449 62.300 -0.210 0.000 1.042 183 V CB -1.040 30.707 31.823 -0.127 0.000 0.650 183 V HN 0.764 nan 8.190 nan 0.000 0.450 184 W N 0.574 121.739 121.300 -0.226 0.000 2.380 184 W HA -0.180 4.470 4.660 -0.018 0.000 0.317 184 W C 2.430 178.895 176.519 -0.091 0.000 1.196 184 W CA 1.852 59.103 57.345 -0.158 0.000 1.307 184 W CB -0.371 28.944 29.460 -0.242 0.000 1.157 184 W HN 0.279 nan 8.180 nan 0.000 0.483 185 Q N -0.183 119.667 119.800 0.083 0.000 2.124 185 Q HA -0.202 4.127 4.340 -0.019 0.000 0.202 185 Q C 1.637 177.600 176.000 -0.062 0.000 0.977 185 Q CA 1.428 57.246 55.803 0.024 0.000 0.850 185 Q CB -0.233 28.560 28.738 0.091 0.000 0.901 185 Q HN 0.187 nan 8.270 nan 0.000 0.429 186 E N 0.404 120.565 120.200 -0.065 0.000 2.489 186 E HA -0.020 4.319 4.350 -0.019 0.000 0.193 186 E C -0.496 176.049 176.600 -0.092 0.000 1.057 186 E CA 0.158 56.532 56.400 -0.043 0.000 0.866 186 E CB 0.211 29.912 29.700 0.001 0.000 0.916 186 E HN 0.312 nan 8.360 nan 0.000 0.500 187 E N 0.120 120.217 120.200 -0.171 0.000 2.271 187 E HA -0.159 4.179 4.350 -0.019 0.000 0.223 187 E C -0.616 175.913 176.600 -0.119 0.000 1.223 187 E CA 0.145 56.424 56.400 -0.202 0.000 0.704 187 E CB -1.725 27.866 29.700 -0.183 0.000 1.194 187 E HN -0.025 nan 8.360 nan 0.000 0.375 188 V N 1.678 121.537 119.914 -0.091 0.000 2.555 188 V HA 0.071 4.179 4.120 -0.019 0.000 0.286 188 V C 1.414 177.507 176.094 -0.002 0.000 1.044 188 V CA 1.147 63.420 62.300 -0.045 0.000 1.026 188 V CB 1.563 33.349 31.823 -0.063 0.000 0.981 188 V HN 0.503 nan 8.190 nan 0.000 0.480 189 S N 4.239 119.946 115.700 0.011 0.000 2.603 189 S HA 0.348 4.807 4.470 -0.019 0.000 0.232 189 S C -0.313 174.327 174.600 0.066 0.000 1.016 189 S CA -0.184 58.040 58.200 0.041 0.000 0.976 189 S CB 0.363 63.573 63.200 0.017 0.000 0.921 189 S HN 0.399 nan 8.310 nan 0.000 0.516 190 L N 1.730 122.989 121.223 0.060 0.000 2.476 190 L HA 0.663 4.991 4.340 -0.019 0.000 0.269 190 L C -1.745 175.159 176.870 0.058 0.000 0.965 190 L CA -1.027 53.847 54.840 0.057 0.000 0.845 190 L CB 1.714 43.797 42.059 0.039 0.000 1.259 190 L HN 0.284 nan 8.230 nan 0.000 0.403 191 I N 5.304 125.906 120.570 0.053 0.000 2.466 191 I HA 0.518 4.676 4.170 -0.019 0.000 0.289 191 I C -0.788 175.206 176.117 -0.205 0.000 1.026 191 I CA -0.892 60.428 61.300 0.034 0.000 1.078 191 I CB 2.182 40.348 38.000 0.277 0.000 1.249 191 I HN 0.184 nan 8.210 nan 0.000 0.429 192 V N 6.843 126.592 119.914 -0.276 0.000 2.417 192 V HA 0.433 4.541 4.120 -0.019 0.000 0.291 192 V C -0.122 175.609 176.094 -0.605 0.000 1.024 192 V CA -0.517 61.487 62.300 -0.493 0.000 0.861 192 V CB 1.719 33.145 31.823 -0.663 0.000 0.985 192 V HN 0.713 nan 8.190 nan 0.000 0.436 193 M N 6.702 125.926 119.600 -0.626 0.000 2.227 193 M HA 0.622 5.091 4.480 -0.019 0.000 0.335 193 M C -1.712 174.393 176.300 -0.324 0.000 1.053 193 M CA -0.448 54.466 55.300 -0.642 0.000 0.973 193 M CB 1.118 33.490 32.600 -0.381 0.000 1.623 193 M HN 0.534 nan 8.290 nan 0.000 0.434 194 L N 4.847 125.899 121.223 -0.285 0.000 2.298 194 L HA 0.663 4.991 4.340 -0.019 0.000 0.284 194 L C -0.131 176.737 176.870 -0.003 0.000 1.013 194 L CA -0.360 54.429 54.840 -0.084 0.000 0.824 194 L CB 1.572 43.468 42.059 -0.273 0.000 1.221 194 L HN 0.763 nan 8.230 nan 0.000 0.418 195 T N 1.221 115.860 114.554 0.142 0.000 2.696 195 T HA 0.548 4.886 4.350 -0.019 0.000 0.291 195 T C -1.771 173.031 174.700 0.170 0.000 1.095 195 T CA -0.446 61.724 62.100 0.117 0.000 1.026 195 T CB 2.111 71.040 68.868 0.102 0.000 1.390 195 T HN 0.505 nan 8.240 nan 0.000 0.513 196 Q N 0.891 120.762 119.800 0.118 0.000 2.285 196 Q HA 0.705 5.034 4.340 -0.019 0.000 0.269 196 Q C -0.652 175.391 176.000 0.073 0.000 1.030 196 Q CA -0.497 55.368 55.803 0.105 0.000 0.788 196 Q CB 0.976 29.782 28.738 0.113 0.000 1.266 196 Q HN 0.927 nan 8.270 nan 0.000 0.438 197 L N 1.291 122.547 121.223 0.055 0.000 2.473 197 L HA 0.824 5.152 4.340 -0.019 0.000 0.268 197 L C 1.276 178.174 176.870 0.048 0.000 1.215 197 L CA 0.518 55.388 54.840 0.051 0.000 0.823 197 L CB -1.456 40.623 42.059 0.032 0.000 1.099 197 L HN 1.338 nan 8.230 nan 0.000 0.483 206 H N 6.339 125.147 119.070 -0.438 0.000 2.864 206 H HA 0.474 5.018 4.556 -0.019 0.000 0.281 206 H C 0.224 175.163 175.328 -0.648 0.000 1.093 206 H CA 0.617 56.076 56.048 -0.981 0.000 1.453 206 H CB 0.556 29.723 29.762 -0.993 0.000 1.462 206 H HN 0.855 nan 8.280 nan 0.000 0.480 207 Y N 0.635 120.697 120.300 -0.396 0.000 2.524 207 Y HA 0.243 4.781 4.550 -0.020 0.000 0.266 207 Y C -0.731 175.243 175.900 0.124 0.000 1.180 207 Y CA -1.507 56.456 58.100 -0.227 0.000 1.244 207 Y CB -0.493 37.715 38.460 -0.421 0.000 1.125 207 Y HN 0.499 nan 8.280 nan 0.000 0.524 208 W N 0.259 121.566 121.300 0.011 0.000 3.127 208 W HA 0.843 5.492 4.660 -0.017 0.000 0.330 208 W C -3.304 173.334 176.519 0.199 0.000 1.187 208 W CA -2.768 54.691 57.345 0.190 0.000 1.198 208 W CB 0.771 30.192 29.460 -0.065 0.000 1.408 208 W HN -0.236 nan 8.180 nan 0.000 0.529 209 P HA 0.385 nan 4.420 nan 0.000 0.287 209 P C 0.427 177.845 177.300 0.196 0.000 1.296 209 P CA -0.161 63.047 63.100 0.181 0.000 0.811 209 P CB 1.729 33.532 31.700 0.171 0.000 1.211 210 T N -1.488 113.132 114.554 0.111 0.000 2.851 210 T HA -0.073 4.265 4.350 -0.019 0.000 0.262 210 T C 1.292 176.062 174.700 0.116 0.000 1.043 210 T CA 1.548 63.722 62.100 0.123 0.000 1.140 210 T CB -0.038 68.868 68.868 0.064 0.000 0.872 210 T HN 0.484 nan 8.240 nan 0.000 0.446 211 E N 0.968 121.218 120.200 0.084 0.000 3.249 211 E HA 0.185 4.524 4.350 -0.019 0.000 0.184 211 E C -0.240 176.396 176.600 0.060 0.000 1.163 211 E CA 0.321 56.761 56.400 0.066 0.000 1.353 211 E CB 0.551 30.274 29.700 0.039 0.000 1.466 211 E HN 0.457 nan 8.360 nan 0.000 0.502 212 E N -0.035 120.185 120.200 0.032 0.000 2.372 212 E HA 0.513 4.852 4.350 -0.019 0.000 0.279 212 E C -0.956 175.614 176.600 -0.049 0.000 0.946 212 E CA -0.662 55.740 56.400 0.003 0.000 0.769 212 E CB 1.556 31.249 29.700 -0.011 0.000 1.230 212 E HN 0.154 nan 8.360 nan 0.000 0.442 213 E N 0.103 120.228 120.200 -0.124 0.000 2.432 213 E HA 0.493 4.832 4.350 -0.019 0.000 0.279 213 E C -1.326 174.995 176.600 -0.465 0.000 1.099 213 E CA -0.959 55.277 56.400 -0.273 0.000 0.859 213 E CB 0.991 30.513 29.700 -0.298 0.000 1.402 213 E HN 0.665 nan 8.360 nan 0.000 0.451 214 T N -0.771 113.500 114.554 -0.470 0.000 2.867 214 T HA 0.569 4.908 4.350 -0.019 0.000 0.282 214 T C -1.003 173.378 174.700 -0.530 0.000 1.000 214 T CA -0.496 61.376 62.100 -0.381 0.000 1.042 214 T CB 0.366 69.128 68.868 -0.177 0.000 0.973 214 T HN 0.425 nan 8.240 nan 0.000 0.465 215 Y N 2.093 122.467 120.300 0.123 0.000 2.526 215 Y HA 0.549 5.088 4.550 -0.019 0.000 0.328 215 Y C 1.335 177.386 175.900 0.252 0.000 0.995 215 Y CA -0.241 57.996 58.100 0.230 0.000 1.304 215 Y CB 1.197 39.902 38.460 0.408 0.000 1.096 215 Y HN 1.328 nan 8.280 nan 0.000 0.499 216 G N 3.546 112.481 108.800 0.225 0.000 2.561 216 G HA2 -0.309 3.639 3.960 -0.019 0.000 0.289 216 G HA3 -0.309 3.639 3.960 -0.019 0.000 0.289 216 G C -1.605 173.258 174.900 -0.062 0.000 1.169 216 G CA 0.086 45.244 45.100 0.096 0.000 0.980 216 G HN 0.519 nan 8.290 nan 0.000 0.550 217 P HA 0.311 nan 4.420 nan 0.000 0.255 217 P C -0.065 176.946 177.300 -0.481 0.000 1.248 217 P CA 0.390 63.235 63.100 -0.424 0.000 0.807 217 P CB -0.067 31.356 31.700 -0.461 0.000 1.150 218 F N 0.123 120.102 119.950 0.048 0.000 2.436 218 F HA 0.481 4.997 4.527 -0.019 0.000 0.340 218 F C 0.902 176.657 175.800 -0.074 0.000 1.113 218 F CA -1.013 56.976 58.000 -0.018 0.000 1.022 218 F CB 1.546 40.546 39.000 -0.000 0.000 1.128 218 F HN -0.281 nan 8.300 nan 0.000 0.466 219 Q N 2.816 122.653 119.800 0.062 0.000 2.271 219 Q HA 0.600 4.928 4.340 -0.019 0.000 0.258 219 Q C -1.393 174.581 176.000 -0.044 0.000 0.936 219 Q CA -0.765 55.020 55.803 -0.031 0.000 0.909 219 Q CB 1.438 30.151 28.738 -0.042 0.000 1.253 219 Q HN 0.655 nan 8.270 nan 0.000 0.440 220 I N 3.551 124.069 120.570 -0.088 0.000 2.441 220 I HA 0.427 4.585 4.170 -0.019 0.000 0.295 220 I C -0.593 175.519 176.117 -0.009 0.000 0.994 220 I CA -0.254 60.994 61.300 -0.087 0.000 1.144 220 I CB 1.620 39.516 38.000 -0.172 0.000 1.314 220 I HN 0.515 nan 8.210 nan 0.000 0.445 221 R N 6.492 127.003 120.500 0.018 0.000 2.532 221 R HA 0.575 4.904 4.340 -0.019 0.000 0.297 221 R C -0.898 175.442 176.300 0.066 0.000 0.984 221 R CA -0.882 55.243 56.100 0.041 0.000 0.884 221 R CB 2.508 32.827 30.300 0.032 0.000 1.182 221 R HN 0.604 nan 8.270 nan 0.000 0.442 222 I N 2.232 122.853 120.570 0.084 0.000 2.395 222 I HA 0.060 4.219 4.170 -0.019 0.000 0.289 222 I C 0.426 176.587 176.117 0.074 0.000 1.023 222 I CA -0.203 61.153 61.300 0.093 0.000 1.350 222 I CB 1.230 39.303 38.000 0.121 0.000 1.409 222 I HN 0.577 nan 8.210 nan 0.000 0.507 223 Q N 4.099 123.941 119.800 0.071 0.000 2.297 223 Q HA 0.223 4.551 4.340 -0.019 0.000 0.203 223 Q C -0.582 175.452 176.000 0.058 0.000 0.931 223 Q CA 0.740 56.580 55.803 0.061 0.000 0.885 223 Q CB 0.305 29.079 28.738 0.061 0.000 0.991 223 Q HN 0.773 nan 8.270 nan 0.000 0.498 224 D N -0.798 119.641 120.400 0.064 0.000 2.812 224 D HA 0.329 4.957 4.640 -0.019 0.000 0.210 224 D C -1.627 174.712 176.300 0.064 0.000 1.260 224 D CA -0.043 53.993 54.000 0.059 0.000 0.817 224 D CB 1.349 42.183 40.800 0.057 0.000 1.694 224 D HN -0.146 nan 8.370 nan 0.000 0.530 225 M N 2.666 122.302 119.600 0.060 0.000 2.197 225 M HA 0.617 5.085 4.480 -0.019 0.000 0.301 225 M C -1.364 174.967 176.300 0.052 0.000 0.987 225 M CA -0.575 54.762 55.300 0.062 0.000 0.921 225 M CB 1.516 34.157 32.600 0.068 0.000 1.569 225 M HN 0.464 nan 8.290 nan 0.000 0.431 226 K N 2.214 122.645 120.400 0.053 0.000 2.463 226 K HA 0.558 4.867 4.320 -0.019 0.000 0.255 226 K C -1.013 175.598 176.600 0.019 0.000 0.942 226 K CA -0.653 55.656 56.287 0.036 0.000 0.814 226 K CB 1.594 34.118 32.500 0.041 0.000 1.122 226 K HN 0.660 nan 8.250 nan 0.000 0.425 227 E N 0.670 120.866 120.200 -0.006 0.000 2.229 227 E HA 0.447 4.785 4.350 -0.019 0.000 0.283 227 E C -0.488 176.047 176.600 -0.109 0.000 1.030 227 E CA -0.632 55.742 56.400 -0.042 0.000 0.836 227 E CB 1.088 30.772 29.700 -0.026 0.000 1.068 227 E HN 0.745 nan 8.360 nan 0.000 0.401 228 C N 3.781 122.949 119.300 -0.220 0.000 2.668 228 C HA 0.648 5.097 4.460 -0.019 0.000 0.355 228 C C -2.251 172.542 174.990 -0.328 0.000 1.277 228 C CA -1.770 57.035 59.018 -0.354 0.000 1.787 228 C CB 1.310 28.581 27.740 -0.782 0.000 2.233 228 C HN 0.658 nan 8.230 nan 0.000 0.495 229 P HA 0.454 nan 4.420 nan 0.000 0.275 229 P C 0.354 177.497 177.300 -0.262 0.000 1.276 229 P CA 1.669 64.642 63.100 -0.211 0.000 0.782 229 P CB 0.229 31.849 31.700 -0.134 0.000 0.851 230 E N 1.244 121.292 120.200 -0.254 0.000 4.380 230 E HA -0.205 4.133 4.350 -0.019 0.000 0.319 230 E C -0.225 176.166 176.600 -0.349 0.000 0.642 230 E CA 1.336 57.523 56.400 -0.356 0.000 1.849 230 E CB -2.797 26.688 29.700 -0.359 0.000 1.830 230 E HN 0.710 nan 8.360 nan 0.000 0.473 231 Y N -1.899 118.284 120.300 -0.196 0.000 2.562 231 Y HA 0.791 5.328 4.550 -0.021 0.000 0.345 231 Y C -0.228 175.645 175.900 -0.045 0.000 1.045 231 Y CA -0.686 57.352 58.100 -0.104 0.000 1.028 231 Y CB 1.699 40.174 38.460 0.025 0.000 1.297 231 Y HN 0.105 nan 8.280 nan 0.000 0.463 232 T N 2.886 117.552 114.554 0.185 0.000 2.792 232 T HA 0.484 4.823 4.350 -0.019 0.000 0.280 232 T C -1.009 173.794 174.700 0.172 0.000 0.990 232 T CA -0.706 61.465 62.100 0.119 0.000 0.960 232 T CB 1.403 70.308 68.868 0.060 0.000 0.939 232 T HN 0.583 nan 8.240 nan 0.000 0.439 233 V N 4.813 124.830 119.914 0.172 0.000 2.348 233 V HA 0.384 4.492 4.120 -0.019 0.000 0.270 233 V C 0.438 176.592 176.094 0.101 0.000 1.037 233 V CA -0.582 61.807 62.300 0.149 0.000 0.872 233 V CB 0.437 32.367 31.823 0.177 0.000 1.002 233 V HN 0.672 nan 8.190 nan 0.000 0.464 234 R N 3.396 123.956 120.500 0.099 0.000 2.265 234 R HA 0.437 4.765 4.340 -0.019 0.000 0.328 234 R C -0.514 175.845 176.300 0.099 0.000 0.969 234 R CA -0.699 55.448 56.100 0.078 0.000 0.832 234 R CB 1.371 31.669 30.300 -0.003 0.000 1.139 234 R HN 0.576 nan 8.270 nan 0.000 0.457 235 Q N 3.405 123.257 119.800 0.088 0.000 2.279 235 Q HA 0.403 4.731 4.340 -0.019 0.000 0.256 235 Q C -1.243 174.813 176.000 0.093 0.000 0.937 235 Q CA -0.391 55.466 55.803 0.091 0.000 0.933 235 Q CB 0.986 29.769 28.738 0.076 0.000 1.189 235 Q HN 0.487 nan 8.270 nan 0.000 0.417 236 L N 0.095 121.383 121.223 0.108 0.000 2.491 236 L HA 0.928 5.257 4.340 -0.019 0.000 0.254 236 L C -0.643 176.288 176.870 0.103 0.000 1.048 236 L CA -0.819 54.084 54.840 0.105 0.000 0.855 236 L CB 1.924 44.057 42.059 0.123 0.000 1.466 236 L HN 0.516 nan 8.230 nan 0.000 0.409 237 T N -0.894 113.711 114.554 0.085 0.000 2.924 237 T HA 0.812 5.150 4.350 -0.019 0.000 0.291 237 T C -0.703 174.042 174.700 0.075 0.000 1.045 237 T CA -0.521 61.635 62.100 0.093 0.000 1.015 237 T CB 1.718 70.638 68.868 0.088 0.000 1.103 237 T HN 0.978 nan 8.240 nan 0.000 0.496 238 I N 0.800 121.450 120.570 0.134 0.000 2.582 238 I HA 0.528 4.686 4.170 -0.019 0.000 0.292 238 I C -1.106 175.168 176.117 0.262 0.000 1.066 238 I CA -0.725 60.662 61.300 0.145 0.000 1.053 238 I CB 2.042 40.145 38.000 0.171 0.000 1.241 238 I HN 0.826 nan 8.210 nan 0.000 0.421 239 Q N 6.083 125.981 119.800 0.164 0.000 2.337 239 Q HA 0.366 4.694 4.340 -0.019 0.000 0.270 239 Q C -2.242 173.770 176.000 0.019 0.000 1.043 239 Q CA -0.763 55.113 55.803 0.121 0.000 0.794 239 Q CB 2.512 31.289 28.738 0.066 0.000 1.281 239 Q HN 0.700 nan 8.270 nan 0.000 0.446 240 Y N 3.924 124.017 120.300 -0.345 0.000 2.386 240 Y HA 0.191 4.729 4.550 -0.019 0.000 0.334 240 Y C 0.092 175.814 175.900 -0.297 0.000 1.002 240 Y CA -0.109 57.671 58.100 -0.533 0.000 1.068 240 Y CB 1.152 38.875 38.460 -1.229 0.000 1.203 240 Y HN 0.986 nan 8.280 nan 0.000 0.443 241 Q N 1.859 121.217 119.800 -0.737 0.000 2.159 241 Q HA -0.299 4.029 4.340 -0.019 0.000 0.399 241 Q C -0.373 175.509 176.000 -0.197 0.000 0.621 241 Q CA 2.055 57.565 55.803 -0.490 0.000 0.969 241 Q CB -0.829 27.578 28.738 -0.551 0.000 2.401 241 Q HN 0.747 nan 8.270 nan 0.000 0.869 242 E N 1.638 121.787 120.200 -0.085 0.000 2.989 242 E HA 0.354 4.693 4.350 -0.019 0.000 0.207 242 E C -1.019 175.634 176.600 0.089 0.000 0.989 242 E CA 0.179 56.578 56.400 -0.001 0.000 1.186 242 E CB 0.805 30.503 29.700 -0.003 0.000 1.141 242 E HN 0.293 nan 8.360 nan 0.000 0.454 243 E N 0.690 120.991 120.200 0.168 0.000 2.343 243 E HA 0.485 4.823 4.350 -0.019 0.000 0.270 243 E C -0.655 176.164 176.600 0.366 0.000 0.895 243 E CA -0.744 55.841 56.400 0.307 0.000 0.767 243 E CB 2.638 32.649 29.700 0.520 0.000 1.248 243 E HN -0.146 nan 8.360 nan 0.000 0.440 244 R N 2.276 122.963 120.500 0.312 0.000 2.574 244 R HA 0.480 4.808 4.340 -0.019 0.000 0.288 244 R C -1.254 175.186 176.300 0.234 0.000 1.004 244 R CA -0.568 55.697 56.100 0.275 0.000 0.895 244 R CB 1.310 31.706 30.300 0.160 0.000 1.191 244 R HN 0.559 nan 8.270 nan 0.000 0.444 245 R N 1.134 121.789 120.500 0.258 0.000 2.686 245 R HA 0.318 4.646 4.340 -0.019 0.000 0.286 245 R C -0.618 175.762 176.300 0.132 0.000 0.969 245 R CA -0.750 55.438 56.100 0.146 0.000 0.898 245 R CB 2.415 32.761 30.300 0.076 0.000 1.183 245 R HN 0.721 nan 8.270 nan 0.000 0.456 246 S N 0.893 116.647 115.700 0.091 0.000 2.513 246 S HA 0.504 4.963 4.470 -0.019 0.000 0.276 246 S C -0.000 174.659 174.600 0.099 0.000 1.254 246 S CA -0.763 57.492 58.200 0.092 0.000 1.053 246 S CB 1.467 64.711 63.200 0.072 0.000 0.958 246 S HN 0.240 nan 8.310 nan 0.000 0.491 247 V N 2.680 122.672 119.914 0.129 0.000 2.604 247 V HA 0.505 4.613 4.120 -0.019 0.000 0.305 247 V C -0.051 176.134 176.094 0.152 0.000 1.043 247 V CA -0.941 61.452 62.300 0.156 0.000 0.888 247 V CB 1.841 33.812 31.823 0.246 0.000 0.995 247 V HN 0.976 nan 8.190 nan 0.000 0.429 248 K N 3.659 124.137 120.400 0.130 0.000 2.227 248 K HA 0.369 4.677 4.320 -0.019 0.000 0.280 248 K C -0.735 175.953 176.600 0.147 0.000 1.041 248 K CA -0.478 55.879 56.287 0.116 0.000 0.905 248 K CB 0.581 33.123 32.500 0.070 0.000 1.068 248 K HN 0.915 nan 8.250 nan 0.000 0.470 249 H N 5.856 124.948 119.070 0.037 0.000 2.505 249 H HA 0.358 4.903 4.556 -0.019 0.000 0.338 249 H C -1.189 174.093 175.328 -0.077 0.000 1.057 249 H CA -0.648 55.393 56.048 -0.012 0.000 1.202 249 H CB 0.756 30.497 29.762 -0.036 0.000 1.466 249 H HN 0.570 nan 8.280 nan 0.000 0.499 250 I N 6.511 126.757 120.570 -0.540 0.000 2.418 250 I HA 0.212 4.370 4.170 -0.019 0.000 0.287 250 I C -0.470 175.340 176.117 -0.511 0.000 1.008 250 I CA -0.675 60.404 61.300 -0.367 0.000 1.104 250 I CB 2.337 40.159 38.000 -0.296 0.000 1.264 250 I HN 0.337 nan 8.210 nan 0.000 0.438 251 L N 6.754 127.840 121.223 -0.229 0.000 2.277 251 L HA 0.470 4.798 4.340 -0.019 0.000 0.284 251 L C -1.040 175.870 176.870 0.068 0.000 1.028 251 L CA -0.579 54.185 54.840 -0.127 0.000 0.835 251 L CB 0.817 42.843 42.059 -0.056 0.000 1.215 251 L HN 0.474 nan 8.230 nan 0.000 0.425 252 F N 3.690 123.601 119.950 -0.066 0.000 2.424 252 F HA 0.204 4.719 4.527 -0.020 0.000 0.356 252 F C 1.096 176.944 175.800 0.081 0.000 1.110 252 F CA 0.172 58.210 58.000 0.062 0.000 1.161 252 F CB 1.317 40.347 39.000 0.051 0.000 1.115 252 F HN 0.573 nan 8.300 nan 0.000 0.507 253 S N 3.348 118.914 115.700 -0.224 0.000 2.629 253 S HA 0.405 4.863 4.470 -0.019 0.000 0.236 253 S C 0.467 175.009 174.600 -0.097 0.000 1.010 253 S CA 0.157 58.312 58.200 -0.076 0.000 0.981 253 S CB 0.504 63.670 63.200 -0.056 0.000 0.919 253 S HN 0.683 nan 8.310 nan 0.000 0.514 254 A N 1.225 123.883 122.820 -0.270 0.000 3.041 254 A HA 0.512 4.820 4.320 -0.019 0.000 0.307 254 A C -0.781 176.975 177.584 0.287 0.000 1.116 254 A CA -0.482 51.510 52.037 -0.075 0.000 1.001 254 A CB -0.220 18.635 19.000 -0.240 0.000 1.112 254 A HN 0.571 nan 8.150 nan 0.000 0.556 255 W N 1.938 123.364 121.300 0.211 0.000 2.517 255 W HA 0.449 5.097 4.660 -0.020 0.000 0.301 255 W C -3.368 173.187 176.519 0.059 0.000 1.002 255 W CA -3.031 54.422 57.345 0.180 0.000 1.415 255 W CB 1.697 31.293 29.460 0.227 0.000 1.275 255 W HN 0.161 nan 8.180 nan 0.000 0.413 256 P HA 0.018 nan 4.420 nan 0.000 0.275 256 P C -0.037 177.341 177.300 0.130 0.000 1.227 256 P CA 0.117 63.331 63.100 0.189 0.000 0.781 256 P CB 0.946 32.724 31.700 0.130 0.000 0.906 257 D N 2.061 122.442 120.400 -0.032 0.000 2.488 257 D HA -0.100 4.528 4.640 -0.019 0.000 0.238 257 D C 0.772 176.916 176.300 -0.260 0.000 1.138 257 D CA 0.963 54.786 54.000 -0.294 0.000 0.873 257 D CB -0.019 40.498 40.800 -0.471 0.000 1.183 257 D HN 0.508 nan 8.370 nan 0.000 0.458 258 H N -0.091 118.992 119.070 0.023 0.000 3.211 258 H HA -0.216 4.328 4.556 -0.019 0.000 0.240 258 H C 0.137 175.506 175.328 0.068 0.000 1.148 258 H CA 1.035 57.102 56.048 0.033 0.000 1.160 258 H CB -1.531 28.243 29.762 0.020 0.000 1.232 258 H HN 0.470 nan 8.280 nan 0.000 0.321 259 Q N 0.136 120.045 119.800 0.182 0.000 3.022 259 Q HA 0.663 4.991 4.340 -0.019 0.000 0.313 259 Q C -0.032 176.111 176.000 0.238 0.000 1.018 259 Q CA 0.076 55.980 55.803 0.168 0.000 0.799 259 Q CB 1.917 30.738 28.738 0.137 0.000 1.498 259 Q HN 0.317 nan 8.270 nan 0.000 0.494 260 T N -1.797 112.743 114.554 -0.023 0.000 2.916 260 T HA 0.760 5.098 4.350 -0.019 0.000 0.292 260 T C -2.603 171.701 174.700 -0.661 0.000 1.064 260 T CA -1.988 59.842 62.100 -0.450 0.000 1.011 260 T CB 1.268 69.566 68.868 -0.949 0.000 1.152 260 T HN 0.328 nan 8.240 nan 0.000 0.510 261 P HA 0.293 nan 4.420 nan 0.000 0.270 261 P C 0.483 177.563 177.300 -0.367 0.000 1.223 261 P CA -0.301 62.452 63.100 -0.579 0.000 0.785 261 P CB 0.548 31.934 31.700 -0.523 0.000 0.923 262 E N -0.281 119.836 120.200 -0.140 0.000 2.150 262 E HA -0.064 4.274 4.350 -0.019 0.000 0.193 262 E C 0.626 177.245 176.600 0.031 0.000 0.985 262 E CA 0.988 57.352 56.400 -0.060 0.000 0.814 262 E CB 0.068 29.752 29.700 -0.027 0.000 0.752 262 E HN 0.557 nan 8.360 nan 0.000 0.466 263 S N -2.057 113.701 115.700 0.097 0.000 2.732 263 S HA 0.681 5.140 4.470 -0.019 0.000 0.293 263 S C 0.251 175.050 174.600 0.333 0.000 1.159 263 S CA -0.462 57.864 58.200 0.211 0.000 0.847 263 S CB 1.706 64.985 63.200 0.131 0.000 1.169 263 S HN -0.014 nan 8.310 nan 0.000 0.501 264 A N -0.051 122.936 122.820 0.278 0.000 2.167 264 A HA 0.566 4.874 4.320 -0.019 0.000 0.208 264 A C 1.863 179.500 177.584 0.088 0.000 1.198 264 A CA 0.712 52.847 52.037 0.163 0.000 0.863 264 A CB -1.199 17.713 19.000 -0.146 0.000 0.904 264 A HN 1.154 nan 8.150 nan 0.000 0.484 265 G N 1.526 110.381 108.800 0.091 0.000 2.514 265 G HA2 -0.195 3.754 3.960 -0.019 0.000 0.217 265 G HA3 -0.195 3.754 3.960 -0.019 0.000 0.217 265 G C -0.241 174.741 174.900 0.137 0.000 1.198 265 G CA 1.526 46.675 45.100 0.083 0.000 0.780 265 G HN 0.458 nan 8.290 nan 0.000 0.565 266 P HA -0.087 nan 4.420 nan 0.000 0.216 266 P C 1.966 179.502 177.300 0.395 0.000 1.150 266 P CA 0.543 63.819 63.100 0.294 0.000 0.843 266 P CB -0.095 31.777 31.700 0.288 0.000 0.787 267 L N -1.083 120.298 121.223 0.265 0.000 2.083 267 L HA -0.120 4.208 4.340 -0.019 0.000 0.209 267 L C 2.094 179.022 176.870 0.097 0.000 1.083 267 L CA 1.755 56.652 54.840 0.096 0.000 0.752 267 L CB -1.257 40.791 42.059 -0.018 0.000 0.899 267 L HN -0.090 nan 8.230 nan 0.000 0.433 268 L N -1.193 120.087 121.223 0.095 0.000 2.109 268 L HA -0.120 4.208 4.340 -0.019 0.000 0.207 268 L C 2.714 179.656 176.870 0.120 0.000 1.086 268 L CA 0.798 55.688 54.840 0.082 0.000 0.760 268 L CB -0.468 41.644 42.059 0.088 0.000 0.910 268 L HN 0.222 nan 8.230 nan 0.000 0.437 269 R N -0.171 120.431 120.500 0.170 0.000 2.096 269 R HA -0.182 4.146 4.340 -0.019 0.000 0.235 269 R C 2.194 178.605 176.300 0.186 0.000 1.127 269 R CA 1.206 57.433 56.100 0.212 0.000 0.968 269 R CB -0.404 30.072 30.300 0.294 0.000 0.861 269 R HN 0.214 nan 8.270 nan 0.000 0.440 270 L N 0.599 121.908 121.223 0.144 0.000 2.093 270 L HA -0.101 4.227 4.340 -0.019 0.000 0.208 270 L C 2.032 178.922 176.870 0.033 0.000 1.085 270 L CA 1.426 56.213 54.840 -0.088 0.000 0.755 270 L CB -0.201 41.859 42.059 0.002 0.000 0.904 270 L HN -0.141 nan 8.230 nan 0.000 0.435 271 V N 0.180 120.158 119.914 0.106 0.000 2.343 271 V HA -0.264 3.845 4.120 -0.019 0.000 0.247 271 V C 2.804 178.925 176.094 0.045 0.000 1.051 271 V CA 1.592 63.930 62.300 0.063 0.000 1.036 271 V CB -1.303 30.468 31.823 -0.086 0.000 0.654 271 V HN 0.600 nan 8.190 nan 0.000 0.451 272 A N -0.316 122.541 122.820 0.061 0.000 1.972 272 A HA -0.242 4.066 4.320 -0.019 0.000 0.219 272 A C 2.162 179.779 177.584 0.055 0.000 1.169 272 A CA 1.954 54.031 52.037 0.066 0.000 0.635 272 A CB -0.449 18.604 19.000 0.088 0.000 0.810 272 A HN 0.546 nan 8.150 nan 0.000 0.446 273 E N -0.237 119.986 120.200 0.039 0.000 2.106 273 E HA -0.086 4.252 4.350 -0.019 0.000 0.192 273 E C 1.642 178.249 176.600 0.011 0.000 0.984 273 E CA 1.167 57.575 56.400 0.013 0.000 0.806 273 E CB -0.261 29.379 29.700 -0.100 0.000 0.750 273 E HN 0.253 nan 8.360 nan 0.000 0.458 274 V N 0.923 120.857 119.914 0.033 0.000 3.078 274 V HA -0.121 3.987 4.120 -0.019 0.000 0.265 274 V C 0.798 176.925 176.094 0.054 0.000 1.122 274 V CA 1.606 63.949 62.300 0.071 0.000 1.141 274 V CB -0.285 31.656 31.823 0.196 0.000 0.735 274 V HN 0.137 nan 8.190 nan 0.000 0.498 275 E N 0.360 120.583 120.200 0.038 0.000 2.354 275 E HA 0.333 4.671 4.350 -0.019 0.000 0.252 275 E C 0.008 176.622 176.600 0.023 0.000 1.330 275 E CA -0.144 56.270 56.400 0.023 0.000 1.658 275 E CB -0.229 29.482 29.700 0.018 0.000 1.460 275 E HN 0.802 nan 8.360 nan 0.000 0.435 286 P HA 0.407 nan 4.420 nan 0.000 0.269 286 P C -0.279 177.009 177.300 -0.021 0.000 1.215 286 P CA -0.279 62.803 63.100 -0.029 0.000 0.780 286 P CB 0.701 32.433 31.700 0.053 0.000 0.898 287 I N 1.534 122.100 120.570 -0.007 0.000 2.297 287 I HA 0.121 4.279 4.170 -0.019 0.000 0.291 287 I C 0.042 176.235 176.117 0.128 0.000 1.033 287 I CA -0.850 60.497 61.300 0.078 0.000 1.253 287 I CB 0.938 39.042 38.000 0.173 0.000 1.396 287 I HN -0.003 nan 8.210 nan 0.000 0.476 288 V N 7.981 127.931 119.914 0.060 0.000 2.521 288 V HA 0.142 4.250 4.120 -0.019 0.000 0.286 288 V C 0.228 176.360 176.094 0.063 0.000 1.034 288 V CA -0.051 62.280 62.300 0.053 0.000 1.045 288 V CB 1.304 33.127 31.823 0.000 0.000 0.974 288 V HN 0.409 nan 8.190 nan 0.000 0.480 289 V N 5.745 125.694 119.914 0.058 0.000 2.588 289 V HA 0.652 4.760 4.120 -0.019 0.000 0.304 289 V C -0.657 175.437 176.094 -0.001 0.000 1.042 289 V CA -0.679 61.582 62.300 -0.066 0.000 0.877 289 V CB 1.896 33.683 31.823 -0.060 0.000 0.996 289 V HN 1.177 nan 8.190 nan 0.000 0.425 290 H N 1.748 120.766 119.070 -0.087 0.000 3.037 290 H HA 0.894 5.439 4.556 -0.019 0.000 0.355 290 H C -0.678 174.593 175.328 -0.096 0.000 1.263 290 H CA -0.764 55.245 56.048 -0.065 0.000 1.129 290 H CB 1.538 31.287 29.762 -0.021 0.000 1.861 290 H HN 0.958 nan 8.280 nan 0.000 0.546 291 C N 0.017 119.382 119.300 0.108 0.000 3.332 291 C HA 0.664 5.113 4.460 -0.019 0.000 0.329 291 C C 1.836 176.884 174.990 0.096 0.000 1.434 291 C CA -0.197 58.849 59.018 0.046 0.000 1.314 291 C CB 1.201 28.855 27.740 -0.142 0.000 1.664 291 C HN 1.057 nan 8.230 nan 0.000 0.457 292 S N 0.636 116.381 115.700 0.075 0.000 2.401 292 S HA -0.265 4.193 4.470 -0.019 0.000 0.236 292 S C 1.869 176.597 174.600 0.212 0.000 1.058 292 S CA 3.343 61.618 58.200 0.124 0.000 1.151 292 S CB -0.710 62.572 63.200 0.137 0.000 1.049 292 S HN 1.607 nan 8.310 nan 0.000 0.432 293 A N -0.872 122.090 122.820 0.237 0.000 1.984 293 A HA 0.494 4.802 4.320 -0.019 0.000 0.214 293 A C 1.813 179.485 177.584 0.146 0.000 1.173 293 A CA 1.140 53.349 52.037 0.286 0.000 0.673 293 A CB -0.820 18.232 19.000 0.087 0.000 0.830 293 A HN 1.658 nan 8.150 nan 0.000 0.453 294 G N -0.681 108.162 108.800 0.072 0.000 2.142 294 G HA2 -0.228 3.720 3.960 -0.019 0.000 0.225 294 G HA3 -0.228 3.720 3.960 -0.019 0.000 0.225 294 G C 0.579 175.499 174.900 0.033 0.000 1.015 294 G CA 0.816 45.944 45.100 0.047 0.000 0.716 294 G HN 1.361 nan 8.290 nan 0.000 0.508 295 I N -4.732 115.851 120.570 0.021 0.000 4.317 295 I HA 0.512 4.671 4.170 -0.019 0.000 0.289 295 I C 2.030 178.152 176.117 0.008 0.000 1.164 295 I CA 0.911 62.233 61.300 0.038 0.000 1.312 295 I CB -0.453 37.615 38.000 0.113 0.000 1.569 295 I HN 0.077 nan 8.210 nan 0.000 0.450 296 G N 1.787 110.578 108.800 -0.015 0.000 2.616 296 G HA2 -0.092 3.856 3.960 -0.019 0.000 0.215 296 G HA3 -0.092 3.856 3.960 -0.019 0.000 0.215 296 G C 1.635 176.441 174.900 -0.156 0.000 1.284 296 G CA 0.931 46.011 45.100 -0.032 0.000 0.823 296 G HN 0.265 nan 8.290 nan 0.000 0.569 297 R N -0.357 119.918 120.500 -0.375 0.000 2.075 297 R HA -0.004 4.324 4.340 -0.019 0.000 0.232 297 R C 2.897 178.878 176.300 -0.533 0.000 1.126 297 R CA 1.607 57.223 56.100 -0.807 0.000 0.963 297 R CB -0.777 28.762 30.300 -1.269 0.000 0.858 297 R HN 0.302 nan 8.270 nan 0.000 0.435 298 T N -0.003 114.366 114.554 -0.308 0.000 2.737 298 T HA -0.165 4.174 4.350 -0.019 0.000 0.269 298 T C 1.868 176.523 174.700 -0.076 0.000 1.040 298 T CA 1.591 63.596 62.100 -0.159 0.000 1.142 298 T CB -0.494 68.319 68.868 -0.091 0.000 0.861 298 T HN 0.580 nan 8.240 nan 0.000 0.456 299 G N 0.036 108.799 108.800 -0.062 0.000 2.402 299 G HA2 -0.191 3.757 3.960 -0.019 0.000 0.216 299 G HA3 -0.191 3.757 3.960 -0.019 0.000 0.216 299 G C 1.876 176.788 174.900 0.020 0.000 1.162 299 G CA 0.953 46.047 45.100 -0.010 0.000 0.777 299 G HN 0.553 nan 8.290 nan 0.000 0.539 300 C N -0.134 119.194 119.300 0.046 0.000 2.446 300 C HA 0.075 4.523 4.460 -0.019 0.000 0.277 300 C C 2.398 177.495 174.990 0.178 0.000 1.275 300 C CA 0.555 59.682 59.018 0.181 0.000 1.727 300 C CB -1.186 26.792 27.740 0.396 0.000 2.010 300 C HN 0.464 nan 8.230 nan 0.000 0.486 301 F N 1.907 121.849 119.950 -0.015 0.000 2.075 301 F HA -0.087 4.430 4.527 -0.018 0.000 0.297 301 F C 2.091 177.804 175.800 -0.145 0.000 1.113 301 F CA 1.635 59.610 58.000 -0.041 0.000 1.218 301 F CB -0.482 38.435 39.000 -0.139 0.000 0.984 301 F HN 0.133 nan 8.300 nan 0.000 0.472 302 I N 0.469 120.883 120.570 -0.260 0.000 2.226 302 I HA -0.272 3.886 4.170 -0.019 0.000 0.245 302 I C 2.662 178.548 176.117 -0.385 0.000 1.100 302 I CA 1.207 62.186 61.300 -0.535 0.000 1.374 302 I CB -0.955 36.716 38.000 -0.548 0.000 1.057 302 I HN 0.260 nan 8.210 nan 0.000 0.413 303 A N 0.222 122.921 122.820 -0.202 0.000 2.019 303 A HA -0.170 4.138 4.320 -0.019 0.000 0.219 303 A C 2.345 179.815 177.584 -0.189 0.000 1.164 303 A CA 2.201 54.161 52.037 -0.128 0.000 0.644 303 A CB -0.920 18.068 19.000 -0.021 0.000 0.805 303 A HN 0.402 nan 8.150 nan 0.000 0.449 304 T N -0.832 113.570 114.554 -0.252 0.000 2.812 304 T HA -0.072 4.266 4.350 -0.019 0.000 0.264 304 T C 2.140 176.594 174.700 -0.410 0.000 1.042 304 T CA 0.945 62.861 62.100 -0.306 0.000 1.140 304 T CB -0.180 68.527 68.868 -0.269 0.000 0.870 304 T HN 0.348 nan 8.240 nan 0.000 0.445 305 R N 0.808 121.001 120.500 -0.512 0.000 2.088 305 R HA -0.006 4.322 4.340 -0.019 0.000 0.232 305 R C 2.483 178.615 176.300 -0.280 0.000 1.136 305 R CA 1.385 57.229 56.100 -0.427 0.000 0.926 305 R CB -0.922 29.147 30.300 -0.384 0.000 0.837 305 R HN 0.422 nan 8.270 nan 0.000 0.429 306 I N -0.194 120.274 120.570 -0.170 0.000 2.151 306 I HA -0.259 3.899 4.170 -0.019 0.000 0.243 306 I C 2.518 178.579 176.117 -0.094 0.000 1.080 306 I CA 1.671 62.943 61.300 -0.046 0.000 1.339 306 I CB -0.890 37.128 38.000 0.031 0.000 1.039 306 I HN 0.348 nan 8.210 nan 0.000 0.409 307 G N 0.179 108.878 108.800 -0.168 0.000 2.446 307 G HA2 -0.264 3.685 3.960 -0.019 0.000 0.217 307 G HA3 -0.264 3.685 3.960 -0.019 0.000 0.217 307 G C 1.708 176.442 174.900 -0.276 0.000 1.168 307 G CA 1.123 46.106 45.100 -0.194 0.000 0.771 307 G HN 0.431 nan 8.290 nan 0.000 0.551 308 C N 0.047 119.057 119.300 -0.483 0.000 2.429 308 C HA -0.049 4.400 4.460 -0.019 0.000 0.277 308 C C 2.964 177.689 174.990 -0.442 0.000 1.262 308 C CA 1.087 59.585 59.018 -0.867 0.000 1.733 308 C CB -1.044 25.866 27.740 -1.383 0.000 2.010 308 C HN 0.543 nan 8.230 nan 0.000 0.483 309 Q N 0.188 119.777 119.800 -0.352 0.000 2.096 309 Q HA -0.261 4.067 4.340 -0.019 0.000 0.204 309 Q C 2.350 178.139 176.000 -0.353 0.000 0.982 309 Q CA 1.703 57.271 55.803 -0.392 0.000 0.850 309 Q CB -0.229 28.197 28.738 -0.520 0.000 0.901 309 Q HN 0.724 nan 8.270 nan 0.000 0.422 310 Q N 0.149 119.875 119.800 -0.123 0.000 2.050 310 Q HA -0.147 4.181 4.340 -0.019 0.000 0.202 310 Q C 2.214 178.231 176.000 0.029 0.000 0.980 310 Q CA 1.058 56.908 55.803 0.079 0.000 0.840 310 Q CB -0.101 28.704 28.738 0.111 0.000 0.898 310 Q HN 0.405 nan 8.270 nan 0.000 0.424 311 L N 0.598 121.825 121.223 0.007 0.000 2.056 311 L HA -0.198 4.131 4.340 -0.019 0.000 0.207 311 L C 2.586 179.508 176.870 0.087 0.000 1.078 311 L CA 1.149 56.029 54.840 0.067 0.000 0.749 311 L CB -0.318 41.822 42.059 0.134 0.000 0.901 311 L HN 0.189 nan 8.230 nan 0.000 0.433 312 K N -0.037 120.429 120.400 0.111 0.000 2.026 312 K HA -0.198 4.111 4.320 -0.019 0.000 0.208 312 K C 2.079 178.680 176.600 0.003 0.000 1.048 312 K CA 1.469 57.796 56.287 0.067 0.000 0.929 312 K CB -0.046 32.499 32.500 0.075 0.000 0.713 312 K HN 0.291 nan 8.250 nan 0.000 0.439 313 A N 1.121 123.922 122.820 -0.031 0.000 1.872 313 A HA -0.088 4.220 4.320 -0.019 0.000 0.214 313 A C 1.821 179.430 177.584 0.041 0.000 1.187 313 A CA 1.253 53.289 52.037 -0.003 0.000 0.614 313 A CB -0.138 18.866 19.000 0.007 0.000 0.826 313 A HN 0.315 nan 8.150 nan 0.000 0.442 314 R N -2.348 118.187 120.500 0.057 0.000 2.419 314 R HA 0.291 4.620 4.340 -0.019 0.000 0.235 314 R C 0.999 177.326 176.300 0.043 0.000 0.899 314 R CA 0.500 56.636 56.100 0.058 0.000 1.048 314 R CB 0.352 30.700 30.300 0.080 0.000 1.182 314 R HN 0.682 nan 8.270 nan 0.000 0.544 315 G N 2.800 111.625 108.800 0.041 0.000 2.176 315 G HA2 -0.315 3.633 3.960 -0.019 0.000 0.252 315 G HA3 -0.315 3.633 3.960 -0.019 0.000 0.252 315 G C -0.207 174.717 174.900 0.040 0.000 1.024 315 G CA 0.906 46.028 45.100 0.037 0.000 0.755 315 G HN 0.535 nan 8.290 nan 0.000 0.507 316 E N -2.131 118.091 120.200 0.037 0.000 2.413 316 E HA 0.757 5.095 4.350 -0.019 0.000 0.277 316 E C -1.663 174.945 176.600 0.014 0.000 0.958 316 E CA -1.115 55.302 56.400 0.028 0.000 0.779 316 E CB 2.511 32.232 29.700 0.035 0.000 1.278 316 E HN 0.784 nan 8.360 nan 0.000 0.456 317 V N 1.201 121.106 119.914 -0.015 0.000 2.851 317 V HA 0.356 4.465 4.120 -0.019 0.000 0.307 317 V C -1.947 174.113 176.094 -0.056 0.000 1.129 317 V CA -0.569 61.706 62.300 -0.041 0.000 0.932 317 V CB 2.108 33.877 31.823 -0.090 0.000 1.024 317 V HN 0.841 nan 8.190 nan 0.000 0.426 318 D N 5.129 125.506 120.400 -0.039 0.000 2.462 318 D HA 0.405 5.033 4.640 -0.019 0.000 0.249 318 D C 0.863 177.145 176.300 -0.029 0.000 1.117 318 D CA -0.198 53.787 54.000 -0.024 0.000 0.900 318 D CB 1.035 41.838 40.800 0.005 0.000 1.039 318 D HN 0.471 nan 8.370 nan 0.000 0.516 319 I N 2.299 122.824 120.570 -0.075 0.000 2.193 319 I HA -0.178 3.981 4.170 -0.019 0.000 0.240 319 I C 2.196 178.385 176.117 0.121 0.000 1.084 319 I CA 0.246 61.492 61.300 -0.090 0.000 1.365 319 I CB -0.146 37.607 38.000 -0.412 0.000 1.064 319 I HN 0.356 nan 8.210 nan 0.000 0.410 320 L N 1.607 122.972 121.223 0.238 0.000 1.991 320 L HA -0.237 4.092 4.340 -0.019 0.000 0.221 320 L C 2.342 179.297 176.870 0.142 0.000 1.079 320 L CA 2.559 57.576 54.840 0.294 0.000 0.778 320 L CB -1.469 40.755 42.059 0.276 0.000 0.893 320 L HN 0.272 nan 8.230 nan 0.000 0.437 321 G N -0.827 108.015 108.800 0.070 0.000 2.442 321 G HA2 -0.270 3.678 3.960 -0.019 0.000 0.219 321 G HA3 -0.270 3.678 3.960 -0.019 0.000 0.219 321 G C 1.675 176.585 174.900 0.017 0.000 1.141 321 G CA 1.141 46.246 45.100 0.009 0.000 0.763 321 G HN 0.517 nan 8.290 nan 0.000 0.554 322 I N 0.341 120.931 120.570 0.033 0.000 2.226 322 I HA -0.175 3.984 4.170 -0.019 0.000 0.245 322 I C 2.747 178.895 176.117 0.051 0.000 1.100 322 I CA 0.666 61.984 61.300 0.029 0.000 1.374 322 I CB -0.107 37.901 38.000 0.012 0.000 1.057 322 I HN 0.048 nan 8.210 nan 0.000 0.413 323 V N -0.372 119.605 119.914 0.105 0.000 2.427 323 V HA -0.279 3.829 4.120 -0.019 0.000 0.248 323 V C 2.498 178.625 176.094 0.056 0.000 1.051 323 V CA 1.498 63.871 62.300 0.122 0.000 1.048 323 V CB -0.627 31.342 31.823 0.242 0.000 0.666 323 V HN 0.562 nan 8.190 nan 0.000 0.456 324 C N -0.552 118.774 119.300 0.043 0.000 2.429 324 C HA -0.208 4.240 4.460 -0.019 0.000 0.277 324 C C 2.845 177.834 174.990 -0.002 0.000 1.262 324 C CA 1.528 60.553 59.018 0.012 0.000 1.733 324 C CB -0.922 26.800 27.740 -0.031 0.000 2.010 324 C HN 0.635 nan 8.230 nan 0.000 0.483 325 Q N 0.143 119.942 119.800 -0.002 0.000 2.124 325 Q HA -0.153 4.176 4.340 -0.019 0.000 0.202 325 Q C 2.100 178.106 176.000 0.010 0.000 0.977 325 Q CA 1.442 57.243 55.803 -0.002 0.000 0.850 325 Q CB -0.094 28.644 28.738 -0.001 0.000 0.901 325 Q HN 0.674 nan 8.270 nan 0.000 0.429 326 L N -0.070 121.162 121.223 0.015 0.000 2.072 326 L HA -0.138 4.191 4.340 -0.019 0.000 0.205 326 L C 2.597 179.467 176.870 -0.000 0.000 1.079 326 L CA 0.809 55.659 54.840 0.016 0.000 0.752 326 L CB -0.418 41.650 42.059 0.014 0.000 0.906 326 L HN 0.119 nan 8.230 nan 0.000 0.436 327 R N 0.279 120.768 120.500 -0.019 0.000 2.159 327 R HA -0.128 4.200 4.340 -0.019 0.000 0.237 327 R C 2.210 178.486 176.300 -0.041 0.000 1.131 327 R CA 1.177 57.242 56.100 -0.058 0.000 0.982 327 R CB -0.657 29.594 30.300 -0.081 0.000 0.868 327 R HN 0.404 nan 8.270 nan 0.000 0.453 328 L N 0.685 121.899 121.223 -0.015 0.000 2.141 328 L HA -0.177 4.151 4.340 -0.019 0.000 0.209 328 L C 1.588 178.464 176.870 0.010 0.000 1.094 328 L CA 1.242 56.080 54.840 -0.003 0.000 0.763 328 L CB -0.223 41.835 42.059 -0.002 0.000 0.908 328 L HN 0.107 nan 8.230 nan 0.000 0.437 329 D N -0.864 119.548 120.400 0.019 0.000 2.240 329 D HA 0.021 4.650 4.640 -0.019 0.000 0.206 329 D C 0.795 177.118 176.300 0.038 0.000 0.963 329 D CA 0.541 54.566 54.000 0.041 0.000 0.863 329 D CB 0.453 41.291 40.800 0.063 0.000 0.973 329 D HN 0.126 nan 8.370 nan 0.000 0.501 330 R N 0.249 120.761 120.500 0.021 0.000 2.515 330 R HA 0.425 4.753 4.340 -0.019 0.000 0.278 330 R C -0.435 175.857 176.300 -0.013 0.000 1.107 330 R CA -0.439 55.676 56.100 0.025 0.000 0.945 330 R CB 1.601 31.922 30.300 0.035 0.000 1.219 330 R HN -0.053 nan 8.270 nan 0.000 0.434 331 G N 0.974 109.763 108.800 -0.018 0.000 2.353 331 G HA2 0.348 4.296 3.960 -0.019 0.000 0.239 331 G HA3 0.348 4.296 3.960 -0.019 0.000 0.239 331 G C 0.967 175.698 174.900 -0.282 0.000 1.295 331 G CA 0.569 45.548 45.100 -0.201 0.000 0.884 331 G HN 1.140 nan 8.290 nan 0.000 0.537 332 G N 1.290 109.773 108.800 -0.527 0.000 2.159 332 G HA2 -0.262 3.687 3.960 -0.019 0.000 0.256 332 G HA3 -0.262 3.687 3.960 -0.019 0.000 0.256 332 G C 0.648 175.514 174.900 -0.058 0.000 0.977 332 G CA 0.302 45.163 45.100 -0.398 0.000 0.652 332 G HN 0.661 nan 8.290 nan 0.000 0.531 333 M N 0.543 120.117 119.600 -0.042 0.000 2.261 333 M HA 0.268 4.736 4.480 -0.019 0.000 0.350 333 M C 1.397 177.750 176.300 0.087 0.000 1.343 333 M CA 0.764 56.079 55.300 0.025 0.000 1.003 333 M CB -0.740 31.868 32.600 0.013 0.000 1.848 333 M HN 0.622 nan 8.290 nan 0.000 0.456 334 I N 1.722 122.367 120.570 0.124 0.000 8.155 334 I HA -0.327 3.831 4.170 -0.019 0.000 0.126 334 I C 0.895 177.196 176.117 0.306 0.000 1.850 334 I CA 0.216 61.649 61.300 0.222 0.000 2.041 334 I CB -0.564 37.640 38.000 0.340 0.000 3.776 334 I HN 0.852 nan 8.210 nan 0.000 0.170 335 Q N 4.492 124.434 119.800 0.237 0.000 2.107 335 Q HA 0.007 4.335 4.340 -0.019 0.000 0.195 335 Q C 0.945 177.126 176.000 0.303 0.000 0.964 335 Q CA 1.730 57.684 55.803 0.251 0.000 0.833 335 Q CB 0.478 29.326 28.738 0.184 0.000 0.910 335 Q HN 0.822 nan 8.270 nan 0.000 0.465 336 T N -3.528 111.101 114.554 0.125 0.000 2.940 336 T HA 0.667 5.006 4.350 -0.019 0.000 0.288 336 T C 0.836 175.236 174.700 -0.499 0.000 1.033 336 T CA -0.286 61.802 62.100 -0.021 0.000 1.033 336 T CB 1.614 70.496 68.868 0.023 0.000 1.079 336 T HN 0.206 nan 8.240 nan 0.000 0.496 337 A N 0.657 123.177 122.820 -0.501 0.000 1.917 337 A HA -0.125 4.184 4.320 -0.019 0.000 0.219 337 A C 2.208 179.634 177.584 -0.263 0.000 1.182 337 A CA 2.018 53.690 52.037 -0.607 0.000 0.633 337 A CB -1.180 17.735 19.000 -0.143 0.000 0.819 337 A HN 1.029 nan 8.150 nan 0.000 0.448 338 E N -0.425 119.708 120.200 -0.111 0.000 2.070 338 E HA -0.297 4.041 4.350 -0.019 0.000 0.197 338 E C 2.216 178.845 176.600 0.049 0.000 1.004 338 E CA 1.744 58.137 56.400 -0.012 0.000 0.805 338 E CB -0.199 29.503 29.700 0.003 0.000 0.744 338 E HN 0.782 nan 8.360 nan 0.000 0.451 339 Q N -0.917 118.905 119.800 0.037 0.000 2.135 339 Q HA -0.216 4.112 4.340 -0.019 0.000 0.204 339 Q C 1.941 178.069 176.000 0.213 0.000 0.981 339 Q CA 1.696 57.590 55.803 0.153 0.000 0.856 339 Q CB -0.225 28.606 28.738 0.156 0.000 0.902 339 Q HN 0.405 nan 8.270 nan 0.000 0.425 340 Y N 1.070 121.307 120.300 -0.106 0.000 2.263 340 Y HA -0.185 4.354 4.550 -0.018 0.000 0.292 340 Y C 2.098 178.084 175.900 0.144 0.000 1.130 340 Y CA 1.468 59.553 58.100 -0.024 0.000 1.179 340 Y CB 0.087 38.368 38.460 -0.299 0.000 0.998 340 Y HN 0.049 nan 8.280 nan 0.000 0.532 341 Q N -1.159 118.701 119.800 0.099 0.000 2.181 341 Q HA -0.210 4.119 4.340 -0.019 0.000 0.205 341 Q C 1.957 178.029 176.000 0.119 0.000 0.980 341 Q CA 1.976 57.799 55.803 0.032 0.000 0.862 341 Q CB -0.383 28.371 28.738 0.025 0.000 0.905 341 Q HN 0.581 nan 8.270 nan 0.000 0.429 342 F N -0.032 119.938 119.950 0.033 0.000 2.293 342 F HA -0.052 4.465 4.527 -0.017 0.000 0.297 342 F C 1.649 177.492 175.800 0.071 0.000 1.089 342 F CA 0.601 58.635 58.000 0.055 0.000 1.377 342 F CB 0.044 39.058 39.000 0.024 0.000 1.051 342 F HN 0.019 nan 8.300 nan 0.000 0.511 343 L N -0.384 120.895 121.223 0.094 0.000 2.017 343 L HA -0.262 4.066 4.340 -0.019 0.000 0.208 343 L C 2.425 179.171 176.870 -0.206 0.000 1.073 343 L CA 1.750 56.553 54.840 -0.062 0.000 0.745 343 L CB -0.674 41.363 42.059 -0.036 0.000 0.894 343 L HN 0.152 nan 8.230 nan 0.000 0.432 344 H N -2.021 116.904 119.070 -0.242 0.000 2.352 344 H HA -0.260 4.285 4.556 -0.018 0.000 0.299 344 H C 2.134 177.338 175.328 -0.206 0.000 1.097 344 H CA 2.058 57.969 56.048 -0.229 0.000 1.311 344 H CB -0.332 29.299 29.762 -0.219 0.000 1.377 344 H HN 0.458 nan 8.280 nan 0.000 0.504 345 H N 0.011 118.979 119.070 -0.170 0.000 2.293 345 H HA -0.125 4.421 4.556 -0.016 0.000 0.300 345 H C 1.969 177.076 175.328 -0.369 0.000 1.082 345 H CA 2.310 58.194 56.048 -0.272 0.000 1.308 345 H CB -0.378 29.188 29.762 -0.326 0.000 1.375 345 H HN 0.243 nan 8.280 nan 0.000 0.495 346 T N 0.823 115.005 114.554 -0.620 0.000 2.737 346 T HA -0.152 4.186 4.350 -0.019 0.000 0.269 346 T C 2.112 176.595 174.700 -0.362 0.000 1.040 346 T CA 1.631 63.386 62.100 -0.575 0.000 1.142 346 T CB -0.245 68.330 68.868 -0.488 0.000 0.861 346 T HN 0.268 nan 8.240 nan 0.000 0.456 347 L N 0.207 121.251 121.223 -0.300 0.000 2.270 347 L HA 0.186 4.515 4.340 -0.019 0.000 0.210 347 L C 2.972 179.755 176.870 -0.144 0.000 1.104 347 L CA 0.542 55.265 54.840 -0.195 0.000 0.804 347 L CB -0.536 41.386 42.059 -0.229 0.000 0.937 347 L HN 0.213 nan 8.230 nan 0.000 0.450 348 A N 0.351 123.045 122.820 -0.209 0.000 1.933 348 A HA -0.221 4.088 4.320 -0.019 0.000 0.218 348 A C 2.199 179.665 177.584 -0.196 0.000 1.175 348 A CA 1.574 53.499 52.037 -0.185 0.000 0.628 348 A CB -0.537 18.349 19.000 -0.190 0.000 0.814 348 A HN 0.325 nan 8.150 nan 0.000 0.444 349 L N -1.857 119.195 121.223 -0.285 0.000 2.056 349 L HA -0.094 4.234 4.340 -0.019 0.000 0.207 349 L C 2.263 179.059 176.870 -0.122 0.000 1.078 349 L CA 2.149 56.847 54.840 -0.237 0.000 0.749 349 L CB -0.826 41.034 42.059 -0.331 0.000 0.901 349 L HN 0.495 nan 8.230 nan 0.000 0.433 350 Y N 0.216 120.395 120.300 -0.203 0.000 2.181 350 Y HA -0.242 4.301 4.550 -0.012 0.000 0.288 350 Y C 2.388 178.216 175.900 -0.121 0.000 1.146 350 Y CA 1.808 59.818 58.100 -0.149 0.000 1.164 350 Y CB -0.587 37.780 38.460 -0.154 0.000 0.982 350 Y HN 0.278 nan 8.280 nan 0.000 0.515 351 A N 0.084 122.867 122.820 -0.061 0.000 1.865 351 A HA -0.169 4.139 4.320 -0.019 0.000 0.217 351 A C 2.503 179.990 177.584 -0.161 0.000 1.191 351 A CA 1.960 53.932 52.037 -0.108 0.000 0.623 351 A CB -1.762 17.204 19.000 -0.056 0.000 0.826 351 A HN 0.575 nan 8.150 nan 0.000 0.444 352 G N -2.179 106.538 108.800 -0.139 0.000 2.448 352 G HA2 0.046 3.994 3.960 -0.019 0.000 0.219 352 G HA3 0.046 3.994 3.960 -0.019 0.000 0.219 352 G C 1.469 176.286 174.900 -0.139 0.000 1.127 352 G CA 1.675 46.702 45.100 -0.122 0.000 0.766 352 G HN 0.927 nan 8.290 nan 0.000 0.552 353 Q N -0.143 119.541 119.800 -0.193 0.000 2.319 353 Q HA 0.563 4.891 4.340 -0.019 0.000 0.202 353 Q C 1.168 177.013 176.000 -0.259 0.000 0.896 353 Q CA -0.280 55.406 55.803 -0.195 0.000 0.942 353 Q CB -0.259 28.379 28.738 -0.167 0.000 1.083 353 Q HN 0.474 nan 8.270 nan 0.000 0.510 354 L N 2.328 123.347 121.223 -0.340 0.000 2.525 354 L HA 0.163 4.492 4.340 -0.019 0.000 0.278 354 L C -1.944 174.822 176.870 -0.174 0.000 1.218 354 L CA -1.618 53.033 54.840 -0.315 0.000 0.878 354 L CB 0.732 42.611 42.059 -0.299 0.000 1.127 354 L HN 0.241 nan 8.230 nan 0.000 0.492 355 P HA 0.201 nan 4.420 nan 0.000 0.263 355 P C -0.199 177.059 177.300 -0.070 0.000 1.195 355 P CA 0.308 63.356 63.100 -0.087 0.000 0.762 355 P CB 0.693 32.352 31.700 -0.068 0.000 0.799 356 E N 1.365 121.531 120.200 -0.056 0.000 2.504 356 E HA 0.563 4.902 4.350 -0.019 0.000 0.235 356 E C -0.972 175.610 176.600 -0.031 0.000 0.827 356 E CA -0.761 55.615 56.400 -0.041 0.000 0.903 356 E CB 0.700 30.377 29.700 -0.039 0.000 1.622 356 E HN 0.552 nan 8.360 nan 0.000 0.392 357 E N 0.813 120.999 120.200 -0.023 0.000 2.224 357 E HA 0.525 4.864 4.350 -0.019 0.000 0.265 357 E C -2.105 174.485 176.600 -0.015 0.000 0.878 357 E CA -1.447 54.942 56.400 -0.019 0.000 0.759 357 E CB 1.284 30.975 29.700 -0.015 0.000 1.164 357 E HN 0.514 nan 8.360 nan 0.000 0.414 358 P HA 0.000 nan 4.420 nan 0.000 0.216 358 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 358 P CB 0.000 31.693 31.700 -0.011 0.000 0.726