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 2arj_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVQPSQTLSL TcTVSGFSLT SNSVHWVRQP PGKGLEWMGG DATA SEQUENCE IWGDGDTDYN SALKSRLSIS RDTSKNQVFL KLQTDDTAIY FcTPLIGSWF DATA SEQUENCE DFWGPGTMVT ASSAQTTAPS VYPLAPGCGX XXXXSSTVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGALSSDX VHTFPAVLXX QSGLYTLTSS VTSSTWXPSQ DATA SEQUENCE XTVTcNXXXV AHPASSTKVD QKIXXVPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.941 176.000 -0.099 0.000 1.003 1 Q CA 0.000 55.772 55.803 -0.051 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 2 V N 3.123 122.898 119.914 -0.232 0.000 2.485 2 V HA 0.144 4.264 4.120 -0.000 0.000 0.287 2 V C -0.259 175.693 176.094 -0.237 0.000 1.022 2 V CA 0.936 63.016 62.300 -0.367 0.000 1.067 2 V CB 0.717 31.880 31.823 -1.100 0.000 0.967 2 V HN 0.237 nan 8.190 nan 0.000 0.479 3 Q N 4.620 124.390 119.800 -0.049 0.000 2.386 3 Q HA 0.620 4.960 4.340 -0.000 0.000 0.274 3 Q C -1.871 174.162 176.000 0.056 0.000 1.011 3 Q CA -0.825 54.987 55.803 0.015 0.000 0.867 3 Q CB 2.723 31.465 28.738 0.008 0.000 1.409 3 Q HN 0.505 nan 8.270 nan 0.000 0.395 4 L N 0.920 122.183 121.223 0.067 0.000 2.401 4 L HA 0.664 5.004 4.340 -0.000 0.000 0.266 4 L C -0.914 175.985 176.870 0.048 0.000 0.991 4 L CA -0.828 54.036 54.840 0.041 0.000 0.818 4 L CB 1.691 43.767 42.059 0.028 0.000 1.321 4 L HN 0.591 nan 8.230 nan 0.000 0.413 5 K N 1.513 121.929 120.400 0.028 0.000 2.507 5 K HA 0.497 4.817 4.320 -0.000 0.000 0.252 5 K C -0.994 175.650 176.600 0.072 0.000 0.943 5 K CA -0.728 55.591 56.287 0.054 0.000 0.808 5 K CB 2.622 35.145 32.500 0.039 0.000 1.142 5 K HN 0.488 nan 8.250 nan 0.000 0.426 6 E N 1.093 121.363 120.200 0.117 0.000 2.259 6 E HA 0.298 4.648 4.350 -0.000 0.000 0.281 6 E C -0.644 176.037 176.600 0.136 0.000 1.027 6 E CA -0.286 56.233 56.400 0.198 0.000 0.838 6 E CB 1.676 31.552 29.700 0.294 0.000 1.066 6 E HN 0.297 nan 8.360 nan 0.000 0.401 7 S N 1.447 117.228 115.700 0.137 0.000 2.569 7 S HA 0.896 5.366 4.470 -0.000 0.000 0.280 7 S C -0.829 173.798 174.600 0.045 0.000 1.111 7 S CA 0.013 58.255 58.200 0.070 0.000 0.887 7 S CB 1.353 64.587 63.200 0.057 0.000 1.095 7 S HN 0.730 nan 8.310 nan 0.000 0.476 8 G N 2.663 111.463 108.800 0.000 0.000 2.340 8 G HA2 0.417 4.377 3.960 -0.000 0.000 0.300 8 G HA3 0.417 4.377 3.960 -0.000 0.000 0.300 8 G C -3.478 171.390 174.900 -0.054 0.000 1.488 8 G CA -0.816 44.264 45.100 -0.034 0.000 0.878 8 G HN 0.633 nan 8.290 nan 0.000 0.618 9 P HA 0.258 nan 4.420 nan 0.000 0.261 9 P C 1.083 178.340 177.300 -0.070 0.000 1.183 9 P CA 0.733 63.798 63.100 -0.059 0.000 0.761 9 P CB 0.917 32.585 31.700 -0.054 0.000 0.785 10 G N 2.095 110.857 108.800 -0.065 0.000 2.985 10 G HA2 0.167 4.127 3.960 -0.000 0.000 0.209 10 G HA3 0.167 4.127 3.960 -0.000 0.000 0.209 10 G C -0.201 174.667 174.900 -0.055 0.000 1.165 10 G CA 0.267 45.324 45.100 -0.070 0.000 0.776 10 G HN 0.427 nan 8.290 nan 0.000 0.541 11 L N 1.043 122.249 121.223 -0.028 0.000 2.409 11 L HA 0.665 5.005 4.340 -0.000 0.000 0.272 11 L C -1.110 175.769 176.870 0.015 0.000 0.980 11 L CA -1.291 53.561 54.840 0.019 0.000 0.826 11 L CB 2.239 44.342 42.059 0.073 0.000 1.268 11 L HN -0.165 nan 8.230 nan 0.000 0.407 12 V N 4.147 124.073 119.914 0.020 0.000 2.540 12 V HA 0.477 4.597 4.120 -0.000 0.000 0.302 12 V C -0.163 175.947 176.094 0.027 0.000 1.035 12 V CA -0.749 61.551 62.300 0.001 0.000 0.873 12 V CB 1.621 33.423 31.823 -0.034 0.000 0.992 12 V HN 0.834 nan 8.190 nan 0.000 0.428 13 Q N 6.315 126.125 119.800 0.018 0.000 2.332 13 Q HA 0.300 4.640 4.340 -0.000 0.000 0.263 13 Q C -2.483 173.522 176.000 0.010 0.000 0.979 13 Q CA -1.022 54.793 55.803 0.020 0.000 0.885 13 Q CB 1.148 29.893 28.738 0.011 0.000 1.218 13 Q HN 0.458 nan 8.270 nan 0.000 0.405 14 P HA -0.134 nan 4.420 nan 0.000 0.267 14 P C -0.194 177.104 177.300 -0.003 0.000 1.195 14 P CA 1.255 64.361 63.100 0.009 0.000 0.773 14 P CB 0.657 32.365 31.700 0.013 0.000 0.837 15 S N -0.981 114.715 115.700 -0.007 0.000 2.450 15 S HA -0.241 4.229 4.470 -0.000 0.000 0.248 15 S C 0.643 175.230 174.600 -0.023 0.000 1.240 15 S CA 1.084 59.275 58.200 -0.014 0.000 1.532 15 S CB -1.742 61.451 63.200 -0.012 0.000 1.941 15 S HN 0.509 nan 8.310 nan 0.000 0.623 16 Q N 2.203 121.988 119.800 -0.025 0.000 2.526 16 Q HA 0.506 4.846 4.340 -0.000 0.000 0.207 16 Q C 0.672 176.642 176.000 -0.050 0.000 1.078 16 Q CA 0.915 56.697 55.803 -0.035 0.000 1.041 16 Q CB 0.438 29.156 28.738 -0.032 0.000 1.228 16 Q HN 0.829 nan 8.270 nan 0.000 0.603 17 T N -1.496 113.019 114.554 -0.064 0.000 2.794 17 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 17 T C -0.243 174.391 174.700 -0.111 0.000 0.987 17 T CA -0.980 61.068 62.100 -0.086 0.000 0.993 17 T CB 0.618 69.434 68.868 -0.087 0.000 0.939 17 T HN 0.358 nan 8.240 nan 0.000 0.449 18 L N 3.153 124.287 121.223 -0.147 0.000 2.416 18 L HA 0.631 4.971 4.340 -0.000 0.000 0.272 18 L C -0.138 176.598 176.870 -0.224 0.000 1.161 18 L CA 0.532 55.248 54.840 -0.206 0.000 0.845 18 L CB 1.012 42.892 42.059 -0.299 0.000 1.119 18 L HN 0.779 nan 8.230 nan 0.000 0.464 19 S N 5.624 121.199 115.700 -0.209 0.000 2.659 19 S HA 0.718 5.188 4.470 -0.000 0.000 0.312 19 S C -0.742 173.746 174.600 -0.187 0.000 1.114 19 S CA -0.554 57.536 58.200 -0.183 0.000 1.063 19 S CB 0.532 63.658 63.200 -0.125 0.000 0.996 19 S HN 0.608 nan 8.310 nan 0.000 0.478 20 L N 2.531 123.608 121.223 -0.242 0.000 2.341 20 L HA 0.684 5.024 4.340 -0.000 0.000 0.267 20 L C -0.114 176.790 176.870 0.056 0.000 1.009 20 L CA -0.757 53.976 54.840 -0.178 0.000 0.819 20 L CB 2.393 44.200 42.059 -0.420 0.000 1.323 20 L HN 0.416 nan 8.230 nan 0.000 0.425 21 T N 0.051 114.727 114.554 0.203 0.000 2.856 21 T HA 0.343 4.693 4.350 -0.000 0.000 0.283 21 T C -1.069 173.815 174.700 0.308 0.000 1.008 21 T CA -0.410 61.867 62.100 0.296 0.000 0.997 21 T CB 1.709 70.741 68.868 0.275 0.000 0.992 21 T HN 0.640 nan 8.240 nan 0.000 0.454 22 c N 3.839 122.558 118.600 0.197 0.000 2.316 22 c HA 0.658 5.228 4.570 -0.000 0.000 0.324 22 c C 0.182 174.219 174.090 -0.088 0.000 1.226 22 c CA -0.313 56.051 56.329 0.058 0.000 1.450 22 c CB -0.929 41.489 42.510 -0.154 0.000 2.123 22 c HN 0.936 nan 8.230 nan 0.000 0.454 23 T N 4.973 119.492 114.554 -0.057 0.000 2.837 23 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 23 T C -0.205 174.428 174.700 -0.111 0.000 0.984 23 T CA -0.281 61.760 62.100 -0.098 0.000 1.049 23 T CB 1.474 70.307 68.868 -0.058 0.000 0.947 23 T HN 0.603 nan 8.240 nan 0.000 0.472 24 V N 2.971 122.774 119.914 -0.184 0.000 2.715 24 V HA 0.806 4.926 4.120 -0.000 0.000 0.310 24 V C -0.353 175.569 176.094 -0.286 0.000 1.054 24 V CA -0.568 61.579 62.300 -0.255 0.000 0.928 24 V CB 2.225 33.765 31.823 -0.471 0.000 1.007 24 V HN 1.136 nan 8.190 nan 0.000 0.437 25 S N 1.673 117.231 115.700 -0.236 0.000 2.541 25 S HA 0.782 5.252 4.470 -0.000 0.000 0.271 25 S C 0.231 174.755 174.600 -0.126 0.000 1.133 25 S CA 0.017 58.091 58.200 -0.208 0.000 0.876 25 S CB 1.834 64.966 63.200 -0.113 0.000 1.105 25 S HN 2.150 nan 8.310 nan 0.000 0.470 26 G N 0.524 109.252 108.800 -0.120 0.000 2.179 26 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.220 26 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.220 26 G C -0.251 174.720 174.900 0.119 0.000 0.990 26 G CA 0.250 45.344 45.100 -0.010 0.000 0.646 26 G HN 1.994 nan 8.290 nan 0.000 0.517 27 F N -0.825 119.038 119.950 -0.145 0.000 2.741 27 F HA 0.758 5.285 4.527 -0.000 0.000 0.311 27 F C -0.232 175.502 175.800 -0.110 0.000 1.149 27 F CA -0.891 57.031 58.000 -0.131 0.000 0.930 27 F CB 0.697 39.601 39.000 -0.160 0.000 1.312 27 F HN 0.629 nan 8.300 nan 0.000 0.450 28 S N 1.650 117.353 115.700 0.006 0.000 2.541 28 S HA 0.428 4.898 4.470 -0.000 0.000 0.283 28 S C 0.343 174.920 174.600 -0.039 0.000 1.196 28 S CA -0.709 57.431 58.200 -0.099 0.000 1.062 28 S CB 1.548 64.729 63.200 -0.032 0.000 1.009 28 S HN 0.707 nan 8.310 nan 0.000 0.502 29 L N 3.156 124.296 121.223 -0.138 0.000 2.275 29 L HA 0.025 4.365 4.340 -0.000 0.000 0.215 29 L C 2.530 179.398 176.870 -0.003 0.000 1.119 29 L CA 1.553 56.356 54.840 -0.063 0.000 0.790 29 L CB -2.033 39.957 42.059 -0.115 0.000 0.919 29 L HN 0.863 nan 8.230 nan 0.000 0.443 30 T N -2.016 112.536 114.554 -0.004 0.000 2.951 30 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 30 T C 1.895 176.622 174.700 0.045 0.000 1.073 30 T CA 1.339 63.451 62.100 0.019 0.000 1.134 30 T CB 0.103 68.974 68.868 0.006 0.000 0.884 30 T HN 0.203 nan 8.240 nan 0.000 0.479 31 S N 0.144 115.873 115.700 0.048 0.000 2.632 31 S HA 0.253 4.723 4.470 -0.000 0.000 0.237 31 S C 0.484 175.117 174.600 0.055 0.000 1.037 31 S CA -0.530 57.703 58.200 0.055 0.000 1.009 31 S CB 0.431 63.652 63.200 0.034 0.000 0.974 31 S HN 0.380 nan 8.310 nan 0.000 0.544 32 N N 1.352 120.081 118.700 0.049 0.000 2.815 32 N HA 0.508 5.248 4.740 -0.000 0.000 0.315 32 N C -0.788 174.653 175.510 -0.116 0.000 1.320 32 N CA -0.379 52.651 53.050 -0.032 0.000 0.846 32 N CB 1.447 39.917 38.487 -0.028 0.000 1.344 32 N HN 0.228 nan 8.380 nan 0.000 0.593 33 S N -1.019 114.474 115.700 -0.344 0.000 2.568 33 S HA 0.723 5.193 4.470 -0.000 0.000 0.293 33 S C -0.811 173.615 174.600 -0.290 0.000 1.089 33 S CA -0.660 57.221 58.200 -0.532 0.000 0.945 33 S CB 1.424 63.773 63.200 -1.419 0.000 1.077 33 S HN 0.231 nan 8.310 nan 0.000 0.485 34 V N 3.046 122.779 119.914 -0.302 0.000 2.540 34 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 34 V C -0.627 175.247 176.094 -0.367 0.000 1.035 34 V CA -0.529 61.643 62.300 -0.214 0.000 0.873 34 V CB 1.454 33.150 31.823 -0.212 0.000 0.992 34 V HN 0.960 nan 8.190 nan 0.000 0.428 35 H N 1.896 120.817 119.070 -0.250 0.000 2.679 35 H HA 0.388 4.944 4.556 -0.000 0.000 0.367 35 H C -1.573 173.550 175.328 -0.341 0.000 1.162 35 H CA -0.564 55.407 56.048 -0.128 0.000 1.181 35 H CB 2.206 32.109 29.762 0.234 0.000 1.693 35 H HN 0.625 nan 8.280 nan 0.000 0.538 36 W N 1.851 123.145 121.300 -0.011 0.000 2.376 36 W HA 0.443 5.103 4.660 -0.000 0.000 0.312 36 W C -0.557 175.945 176.519 -0.029 0.000 1.060 36 W CA -0.482 56.867 57.345 0.005 0.000 1.221 36 W CB 1.290 30.775 29.460 0.041 0.000 1.281 36 W HN 0.124 nan 8.180 nan 0.000 0.456 37 V N 4.724 124.799 119.914 0.268 0.000 2.555 37 V HA 0.623 4.743 4.120 -0.000 0.000 0.302 37 V C 0.046 176.348 176.094 0.347 0.000 1.038 37 V CA -1.247 61.209 62.300 0.258 0.000 0.887 37 V CB 1.517 33.496 31.823 0.260 0.000 0.991 37 V HN 0.608 nan 8.190 nan 0.000 0.434 38 R N 3.138 123.725 120.500 0.144 0.000 2.892 38 R HA 0.834 5.174 4.340 -0.000 0.000 0.265 38 R C -1.000 175.298 176.300 -0.004 0.000 1.025 38 R CA -0.936 55.089 56.100 -0.126 0.000 0.982 38 R CB 2.106 32.003 30.300 -0.672 0.000 1.185 38 R HN 0.640 nan 8.270 nan 0.000 0.484 39 Q N 1.624 121.376 119.800 -0.079 0.000 2.709 39 Q HA 0.348 4.688 4.340 -0.000 0.000 0.232 39 Q C -2.689 173.296 176.000 -0.025 0.000 0.856 39 Q CA -1.962 53.859 55.803 0.031 0.000 0.788 39 Q CB 2.311 31.171 28.738 0.202 0.000 1.386 39 Q HN 0.479 nan 8.270 nan 0.000 0.453 40 P HA 0.149 nan 4.420 nan 0.000 0.269 40 P C -2.573 174.739 177.300 0.020 0.000 1.209 40 P CA -1.015 62.082 63.100 -0.005 0.000 0.776 40 P CB 0.004 31.710 31.700 0.009 0.000 0.876 41 P HA 0.010 nan 4.420 nan 0.000 0.260 41 P C 1.063 178.387 177.300 0.040 0.000 1.185 41 P CA 1.482 64.604 63.100 0.037 0.000 0.763 41 P CB -0.208 31.521 31.700 0.047 0.000 0.776 42 G N 1.997 110.820 108.800 0.038 0.000 2.184 42 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.264 42 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.264 42 G C 0.225 175.143 174.900 0.031 0.000 0.975 42 G CA 0.039 45.160 45.100 0.035 0.000 0.642 42 G HN 0.515 nan 8.290 nan 0.000 0.536 43 K N 0.445 120.863 120.400 0.031 0.000 2.211 43 K HA 0.636 4.956 4.320 -0.000 0.000 0.237 43 K C 0.927 177.546 176.600 0.031 0.000 1.002 43 K CA -0.174 56.132 56.287 0.030 0.000 0.885 43 K CB 1.290 33.808 32.500 0.030 0.000 1.136 43 K HN 0.266 nan 8.250 nan 0.000 0.448 44 G N 0.373 109.192 108.800 0.032 0.000 2.621 44 G HA2 0.351 4.311 3.960 -0.000 0.000 0.271 44 G HA3 0.351 4.311 3.960 -0.000 0.000 0.271 44 G C -0.075 174.854 174.900 0.048 0.000 1.236 44 G CA -0.720 44.400 45.100 0.032 0.000 0.958 44 G HN 0.344 nan 8.290 nan 0.000 0.512 45 L N -0.380 120.873 121.223 0.050 0.000 2.452 45 L HA 0.381 4.721 4.340 -0.000 0.000 0.267 45 L C 0.480 177.417 176.870 0.112 0.000 1.188 45 L CA 0.031 54.924 54.840 0.088 0.000 0.821 45 L CB 0.997 43.097 42.059 0.069 0.000 1.102 45 L HN 0.606 nan 8.230 nan 0.000 0.470 46 E N 1.791 122.077 120.200 0.142 0.000 2.302 46 E HA 0.113 4.463 4.350 -0.000 0.000 0.263 46 E C -1.548 175.182 176.600 0.216 0.000 0.897 46 E CA -0.763 55.733 56.400 0.161 0.000 0.809 46 E CB 0.997 30.759 29.700 0.104 0.000 1.270 46 E HN 0.465 nan 8.360 nan 0.000 0.410 47 W N 6.719 128.067 121.300 0.081 0.000 2.210 47 W HA 0.104 4.764 4.660 -0.000 0.000 0.330 47 W C 0.178 176.789 176.519 0.153 0.000 1.334 47 W CA 0.311 57.710 57.345 0.090 0.000 1.227 47 W CB 0.660 30.170 29.460 0.084 0.000 1.178 47 W HN 0.731 nan 8.180 nan 0.000 0.560 48 M N 4.129 123.441 119.600 -0.480 0.000 2.940 48 M HA 0.384 4.864 4.480 -0.000 0.000 0.248 48 M C 1.020 176.826 176.300 -0.823 0.000 1.379 48 M CA 1.049 56.112 55.300 -0.395 0.000 1.262 48 M CB 0.117 32.668 32.600 -0.080 0.000 1.201 48 M HN 0.528 nan 8.290 nan 0.000 0.553 49 G N -0.917 107.261 108.800 -1.037 0.000 2.430 49 G HA2 0.545 4.505 3.960 -0.000 0.000 0.300 49 G HA3 0.545 4.505 3.960 -0.000 0.000 0.300 49 G C -1.729 172.977 174.900 -0.325 0.000 1.330 49 G CA -0.191 44.377 45.100 -0.887 0.000 0.813 49 G HN 0.430 nan 8.290 nan 0.000 0.487 50 G N -1.425 107.243 108.800 -0.220 0.000 2.649 50 G HA2 0.673 4.633 3.960 -0.000 0.000 0.290 50 G HA3 0.673 4.633 3.960 -0.000 0.000 0.290 50 G C -1.821 172.833 174.900 -0.410 0.000 1.426 50 G CA -0.443 44.272 45.100 -0.643 0.000 0.794 50 G HN 1.167 nan 8.290 nan 0.000 0.483 51 I N -0.373 119.926 120.570 -0.452 0.000 2.509 51 I HA 0.688 4.858 4.170 -0.000 0.000 0.293 51 I C -0.912 175.036 176.117 -0.283 0.000 1.020 51 I CA -1.138 60.046 61.300 -0.194 0.000 1.088 51 I CB 1.511 39.473 38.000 -0.064 0.000 1.267 51 I HN 0.588 nan 8.210 nan 0.000 0.430 52 W N 4.264 125.555 121.300 -0.015 0.000 2.353 52 W HA 0.505 5.165 4.660 -0.000 0.000 0.377 52 W C 1.599 178.128 176.519 0.017 0.000 1.375 52 W CA 0.257 57.615 57.345 0.022 0.000 1.503 52 W CB 0.596 30.088 29.460 0.054 0.000 1.345 52 W HN 0.614 nan 8.180 nan 0.000 0.683 53 G N 0.227 109.217 108.800 0.317 0.000 2.440 53 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 53 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 53 G C 0.838 175.820 174.900 0.137 0.000 1.154 53 G CA 1.589 46.790 45.100 0.168 0.000 0.767 53 G HN 0.583 nan 8.290 nan 0.000 0.552 54 D N -1.201 119.299 120.400 0.167 0.000 2.339 54 D HA 0.290 4.930 4.640 -0.000 0.000 0.217 54 D C 1.625 177.992 176.300 0.110 0.000 1.050 54 D CA 0.709 54.777 54.000 0.114 0.000 0.856 54 D CB -0.224 40.632 40.800 0.092 0.000 0.922 54 D HN 0.544 nan 8.370 nan 0.000 0.518 55 G N -0.059 108.823 108.800 0.138 0.000 2.218 55 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 55 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 55 G C -0.281 174.699 174.900 0.133 0.000 0.994 55 G CA -0.188 44.982 45.100 0.116 0.000 0.637 55 G HN 0.376 nan 8.290 nan 0.000 0.505 56 D N 2.061 122.560 120.400 0.164 0.000 2.488 56 D HA 0.466 5.106 4.640 -0.000 0.000 0.238 56 D C 1.093 177.512 176.300 0.199 0.000 1.138 56 D CA 1.509 55.603 54.000 0.157 0.000 0.873 56 D CB 0.951 41.827 40.800 0.126 0.000 1.183 56 D HN 0.502 nan 8.370 nan 0.000 0.458 57 T N -0.607 114.003 114.554 0.095 0.000 2.918 57 T HA 0.574 4.924 4.350 -0.000 0.000 0.286 57 T C -0.742 173.865 174.700 -0.156 0.000 1.026 57 T CA -1.056 61.000 62.100 -0.074 0.000 1.031 57 T CB 1.997 70.760 68.868 -0.175 0.000 1.046 57 T HN 0.152 nan 8.240 nan 0.000 0.479 58 D N 0.956 121.164 120.400 -0.320 0.000 2.763 58 D HA 0.328 4.968 4.640 -0.000 0.000 0.235 58 D C -1.494 174.665 176.300 -0.233 0.000 1.334 58 D CA -0.349 53.621 54.000 -0.049 0.000 0.950 58 D CB 1.283 42.352 40.800 0.447 0.000 1.433 58 D HN 0.616 nan 8.370 nan 0.000 0.580 59 Y N 1.023 121.439 120.300 0.193 0.000 2.602 59 Y HA 0.352 4.902 4.550 -0.000 0.000 0.330 59 Y C 0.843 176.807 175.900 0.107 0.000 1.114 59 Y CA -1.217 56.887 58.100 0.008 0.000 1.182 59 Y CB 1.145 39.614 38.460 0.014 0.000 1.305 59 Y HN 0.302 nan 8.280 nan 0.000 0.502 60 N N -1.169 117.632 118.700 0.169 0.000 2.438 60 N HA 0.203 4.943 4.740 -0.000 0.000 0.282 60 N C 0.075 175.709 175.510 0.207 0.000 1.037 60 N CA -0.318 52.906 53.050 0.291 0.000 0.942 60 N CB 1.686 40.379 38.487 0.345 0.000 1.136 60 N HN 0.570 nan 8.380 nan 0.000 0.481 61 S N 2.244 118.067 115.700 0.205 0.000 2.399 61 S HA -0.348 4.122 4.470 -0.000 0.000 0.235 61 S C 1.971 176.631 174.600 0.100 0.000 1.063 61 S CA 1.812 60.096 58.200 0.141 0.000 1.070 61 S CB -0.759 62.518 63.200 0.128 0.000 0.904 61 S HN 0.828 nan 8.310 nan 0.000 0.456 62 A N 0.300 123.182 122.820 0.102 0.000 1.986 62 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 62 A C 1.813 179.426 177.584 0.048 0.000 1.171 62 A CA 1.445 53.526 52.037 0.073 0.000 0.640 62 A CB -0.368 18.680 19.000 0.081 0.000 0.811 62 A HN 0.535 nan 8.150 nan 0.000 0.451 63 L N -2.727 118.522 121.223 0.044 0.000 3.086 63 L HA 0.181 4.521 4.340 -0.000 0.000 0.274 63 L C 1.692 178.530 176.870 -0.053 0.000 1.184 63 L CA 0.066 54.907 54.840 0.000 0.000 1.002 63 L CB 0.192 42.253 42.059 0.003 0.000 1.383 63 L HN 0.144 nan 8.230 nan 0.000 0.582 64 K N 1.805 122.196 120.400 -0.014 0.000 2.030 64 K HA -0.287 4.033 4.320 -0.000 0.000 0.222 64 K C 2.249 178.752 176.600 -0.161 0.000 1.056 64 K CA 2.573 58.820 56.287 -0.068 0.000 0.957 64 K CB -0.372 32.154 32.500 0.043 0.000 0.727 64 K HN 0.376 nan 8.250 nan 0.000 0.452 65 S N 0.026 115.676 115.700 -0.083 0.000 2.442 65 S HA -0.177 4.293 4.470 -0.000 0.000 0.236 65 S C 1.223 175.759 174.600 -0.107 0.000 1.007 65 S CA 1.228 59.380 58.200 -0.080 0.000 0.965 65 S CB -0.466 62.711 63.200 -0.038 0.000 0.773 65 S HN 0.542 nan 8.310 nan 0.000 0.504 66 R N -0.525 119.900 120.500 -0.125 0.000 2.642 66 R HA 0.618 4.958 4.340 -0.000 0.000 0.435 66 R C -0.919 175.287 176.300 -0.157 0.000 1.046 66 R CA -0.534 55.496 56.100 -0.117 0.000 1.103 66 R CB -0.110 30.147 30.300 -0.072 0.000 1.425 66 R HN 0.303 nan 8.270 nan 0.000 0.586 67 L N 0.379 121.447 121.223 -0.258 0.000 2.401 67 L HA 0.586 4.926 4.340 -0.000 0.000 0.266 67 L C -1.266 175.339 176.870 -0.441 0.000 0.991 67 L CA -0.455 54.204 54.840 -0.303 0.000 0.818 67 L CB 2.639 44.528 42.059 -0.283 0.000 1.321 67 L HN 0.131 nan 8.230 nan 0.000 0.413 68 S N 4.394 119.972 115.700 -0.203 0.000 2.750 68 S HA 0.690 5.160 4.470 -0.000 0.000 0.276 68 S C -1.224 173.451 174.600 0.125 0.000 1.165 68 S CA -0.400 57.771 58.200 -0.049 0.000 1.047 68 S CB 0.458 63.625 63.200 -0.056 0.000 1.056 68 S HN 0.451 nan 8.310 nan 0.000 0.481 69 I N 4.388 125.161 120.570 0.340 0.000 2.378 69 I HA 0.515 4.685 4.170 -0.000 0.000 0.291 69 I C 0.346 176.611 176.117 0.247 0.000 0.992 69 I CA -0.222 61.252 61.300 0.289 0.000 1.154 69 I CB 1.975 40.158 38.000 0.306 0.000 1.315 69 I HN 0.702 nan 8.210 nan 0.000 0.448 70 S N 6.369 122.229 115.700 0.267 0.000 2.911 70 S HA 0.870 5.340 4.470 -0.000 0.000 0.319 70 S C -0.690 174.070 174.600 0.268 0.000 1.154 70 S CA -0.989 57.365 58.200 0.257 0.000 0.857 70 S CB 2.372 65.726 63.200 0.256 0.000 1.279 70 S HN 0.747 nan 8.310 nan 0.000 0.593 71 R N -0.569 120.086 120.500 0.258 0.000 2.663 71 R HA 0.632 4.972 4.340 -0.000 0.000 0.267 71 R C -2.512 173.910 176.300 0.203 0.000 1.038 71 R CA -0.678 55.479 56.100 0.095 0.000 0.886 71 R CB 1.090 31.387 30.300 -0.005 0.000 1.249 71 R HN 0.559 nan 8.270 nan 0.000 0.463 72 D N 1.683 122.154 120.400 0.118 0.000 2.438 72 D HA 0.115 4.755 4.640 -0.000 0.000 0.257 72 D C 0.707 177.017 176.300 0.017 0.000 1.148 72 D CA -0.429 53.660 54.000 0.149 0.000 0.902 72 D CB 1.761 42.739 40.800 0.297 0.000 1.062 72 D HN 0.655 nan 8.370 nan 0.000 0.518 73 T N -0.358 114.199 114.554 0.005 0.000 2.962 73 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 73 T C 1.724 176.400 174.700 -0.040 0.000 1.088 73 T CA 1.305 63.384 62.100 -0.036 0.000 1.127 73 T CB -0.209 68.646 68.868 -0.022 0.000 0.883 73 T HN 0.243 nan 8.240 nan 0.000 0.493 74 S N 1.247 116.941 115.700 -0.011 0.000 2.515 74 S HA 0.095 4.565 4.470 -0.000 0.000 0.231 74 S C 1.469 176.057 174.600 -0.020 0.000 0.987 74 S CA 0.023 58.215 58.200 -0.013 0.000 0.936 74 S CB -0.254 62.949 63.200 0.005 0.000 0.766 74 S HN 0.581 nan 8.310 nan 0.000 0.528 75 K N 0.750 121.136 120.400 -0.022 0.000 2.536 75 K HA 0.247 4.567 4.320 -0.000 0.000 0.203 75 K C -0.553 175.999 176.600 -0.080 0.000 1.063 75 K CA -0.360 55.909 56.287 -0.030 0.000 1.063 75 K CB 0.254 32.765 32.500 0.018 0.000 0.843 75 K HN 0.134 nan 8.250 nan 0.000 0.521 76 N N 2.747 121.374 118.700 -0.122 0.000 2.725 76 N HA -0.187 4.553 4.740 -0.000 0.000 0.251 76 N C -0.934 174.442 175.510 -0.223 0.000 1.031 76 N CA 1.125 54.056 53.050 -0.197 0.000 0.720 76 N CB -0.831 37.525 38.487 -0.220 0.000 0.930 76 N HN 0.503 nan 8.380 nan 0.000 0.543 77 Q N -0.448 119.205 119.800 -0.245 0.000 2.356 77 Q HA 0.646 4.986 4.340 -0.000 0.000 0.270 77 Q C -0.663 174.948 176.000 -0.648 0.000 1.058 77 Q CA -0.701 54.852 55.803 -0.416 0.000 0.802 77 Q CB 2.781 31.280 28.738 -0.398 0.000 1.303 77 Q HN 0.006 nan 8.270 nan 0.000 0.444 78 V N 3.385 122.927 119.914 -0.620 0.000 2.540 78 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 78 V C -1.039 174.823 176.094 -0.388 0.000 1.035 78 V CA -0.542 61.483 62.300 -0.458 0.000 0.873 78 V CB 1.098 32.814 31.823 -0.179 0.000 0.992 78 V HN 0.569 nan 8.190 nan 0.000 0.428 79 F N 4.554 124.655 119.950 0.251 0.000 2.523 79 F HA 0.770 5.297 4.527 -0.000 0.000 0.329 79 F C -0.325 175.530 175.800 0.091 0.000 1.061 79 F CA -1.047 57.060 58.000 0.178 0.000 0.967 79 F CB 1.709 40.738 39.000 0.050 0.000 1.218 79 F HN 0.284 nan 8.300 nan 0.000 0.480 80 L N 2.472 123.660 121.223 -0.059 0.000 2.372 80 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 80 L C -1.241 175.449 176.870 -0.300 0.000 0.988 80 L CA -0.458 54.120 54.840 -0.437 0.000 0.833 80 L CB 1.270 42.498 42.059 -1.386 0.000 1.236 80 L HN 0.523 nan 8.230 nan 0.000 0.410 81 K N 4.297 124.586 120.400 -0.184 0.000 2.207 81 K HA 0.909 5.229 4.320 -0.000 0.000 0.255 81 K C -1.650 174.844 176.600 -0.177 0.000 0.941 81 K CA -0.372 55.813 56.287 -0.169 0.000 0.825 81 K CB 1.805 34.239 32.500 -0.110 0.000 1.119 81 K HN 0.452 nan 8.250 nan 0.000 0.430 82 L N 1.503 122.713 121.223 -0.022 0.000 2.731 82 L HA 0.303 4.643 4.340 -0.000 0.000 0.256 82 L C -1.356 175.519 176.870 0.008 0.000 0.947 82 L CA -0.632 54.204 54.840 -0.007 0.000 0.914 82 L CB 2.108 44.159 42.059 -0.014 0.000 1.470 82 L HN 0.539 nan 8.230 nan 0.000 0.421 83 Q N -0.214 119.600 119.800 0.023 0.000 2.882 83 Q HA 0.533 4.872 4.340 -0.000 0.000 0.315 83 Q C 0.498 176.525 176.000 0.045 0.000 1.004 83 Q CA -0.599 55.221 55.803 0.029 0.000 0.777 83 Q CB 1.109 29.862 28.738 0.024 0.000 1.506 83 Q HN 0.677 nan 8.270 nan 0.000 0.489 84 T N 1.671 116.252 114.554 0.046 0.000 2.624 84 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 84 T C 0.810 175.546 174.700 0.060 0.000 1.041 84 T CA 2.362 64.497 62.100 0.057 0.000 1.159 84 T CB -0.566 68.331 68.868 0.049 0.000 0.863 84 T HN 0.690 nan 8.240 nan 0.000 0.434 85 D N 0.914 121.344 120.400 0.050 0.000 2.411 85 D HA -0.084 4.556 4.640 -0.000 0.000 0.226 85 D C 1.043 177.378 176.300 0.058 0.000 0.988 85 D CA 0.615 54.645 54.000 0.049 0.000 0.938 85 D CB -0.324 40.500 40.800 0.040 0.000 0.883 85 D HN 0.326 nan 8.370 nan 0.000 0.525 86 D N -0.568 119.877 120.400 0.075 0.000 2.417 86 D HA 0.006 4.645 4.640 -0.000 0.000 0.207 86 D C 0.056 176.451 176.300 0.159 0.000 1.075 86 D CA 0.229 54.298 54.000 0.115 0.000 0.851 86 D CB 0.075 40.938 40.800 0.104 0.000 0.976 86 D HN 0.061 nan 8.370 nan 0.000 0.505 87 T N 1.652 116.275 114.554 0.116 0.000 2.792 87 T HA 0.409 4.759 4.350 -0.000 0.000 0.286 87 T C 0.138 174.891 174.700 0.088 0.000 0.970 87 T CA 0.227 62.397 62.100 0.117 0.000 1.187 87 T CB 0.461 69.386 68.868 0.095 0.000 0.915 87 T HN 0.137 nan 8.240 nan 0.000 0.529 88 A N 4.054 126.940 122.820 0.109 0.000 2.540 88 A HA 0.685 5.005 4.320 -0.000 0.000 0.291 88 A C -1.370 176.194 177.584 -0.033 0.000 1.083 88 A CA -0.882 51.134 52.037 -0.035 0.000 0.650 88 A CB 0.798 19.649 19.000 -0.249 0.000 1.292 88 A HN 0.677 nan 8.150 nan 0.000 0.435 89 I N 0.778 121.254 120.570 -0.158 0.000 2.365 89 I HA 0.398 4.568 4.170 -0.000 0.000 0.291 89 I C -1.242 174.635 176.117 -0.399 0.000 1.004 89 I CA -0.107 61.053 61.300 -0.233 0.000 1.311 89 I CB 0.956 38.743 38.000 -0.355 0.000 1.401 89 I HN 0.528 nan 8.210 nan 0.000 0.491 90 Y N 6.103 126.263 120.300 -0.234 0.000 2.331 90 Y HA 0.486 5.036 4.550 -0.000 0.000 0.338 90 Y C -0.577 175.319 175.900 -0.006 0.000 0.976 90 Y CA -0.465 57.629 58.100 -0.010 0.000 1.137 90 Y CB 0.900 39.389 38.460 0.047 0.000 1.172 90 Y HN 0.282 nan 8.280 nan 0.000 0.478 91 F N 2.542 122.738 119.950 0.410 0.000 2.469 91 F HA 0.539 5.066 4.527 -0.000 0.000 0.332 91 F C 0.108 175.981 175.800 0.122 0.000 1.103 91 F CA -1.218 56.968 58.000 0.312 0.000 0.979 91 F CB 1.029 40.270 39.000 0.401 0.000 1.137 91 F HN 0.482 nan 8.300 nan 0.000 0.463 92 c N 0.824 119.402 118.600 -0.038 0.000 2.358 92 c HA 0.904 5.474 4.570 -0.000 0.000 0.342 92 c C -0.009 173.872 174.090 -0.349 0.000 1.234 92 c CA -0.614 55.353 56.329 -0.603 0.000 1.969 92 c CB 0.822 42.576 42.510 -1.259 0.000 2.346 92 c HN 0.947 nan 8.230 nan 0.000 0.525 93 T N 4.071 118.360 114.554 -0.442 0.000 3.295 93 T HA 0.671 5.021 4.350 -0.000 0.000 0.331 93 T C -3.149 171.445 174.700 -0.176 0.000 1.142 93 T CA -0.465 61.348 62.100 -0.478 0.000 1.078 93 T CB 1.812 69.922 68.868 -1.262 0.000 1.150 93 T HN 0.766 nan 8.240 nan 0.000 0.465 94 P HA 0.570 nan 4.420 nan 0.000 0.283 94 P C -1.036 176.096 177.300 -0.280 0.000 1.278 94 P CA -0.857 62.127 63.100 -0.192 0.000 0.834 94 P CB 1.337 32.745 31.700 -0.486 0.000 1.150 95 L N 1.979 122.957 121.223 -0.408 0.000 2.294 95 L HA 0.466 4.806 4.340 -0.000 0.000 0.283 95 L C 0.252 176.832 176.870 -0.484 0.000 1.015 95 L CA -0.849 53.654 54.840 -0.562 0.000 0.831 95 L CB 0.744 42.386 42.059 -0.695 0.000 1.217 95 L HN 0.323 nan 8.230 nan 0.000 0.420 96 I N 1.046 121.357 120.570 -0.431 0.000 2.390 96 I HA 0.710 4.880 4.170 -0.000 0.000 0.283 96 I C 0.911 176.868 176.117 -0.268 0.000 1.016 96 I CA 0.133 61.217 61.300 -0.360 0.000 1.151 96 I CB 1.347 39.074 38.000 -0.456 0.000 1.293 96 I HN 0.695 nan 8.210 nan 0.000 0.458 97 G N 3.853 112.497 108.800 -0.261 0.000 2.196 97 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.268 97 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.268 97 G C 0.329 175.059 174.900 -0.283 0.000 0.975 97 G CA 0.486 45.455 45.100 -0.219 0.000 0.648 97 G HN 0.921 nan 8.290 nan 0.000 0.538 98 S N -2.491 112.963 115.700 -0.410 0.000 2.705 98 S HA 0.655 5.125 4.470 -0.000 0.000 0.280 98 S C -1.211 173.025 174.600 -0.607 0.000 1.174 98 S CA -0.639 57.326 58.200 -0.392 0.000 0.823 98 S CB 1.068 64.144 63.200 -0.206 0.000 1.162 98 S HN 0.372 nan 8.310 nan 0.000 0.487 99 W N 1.453 122.646 121.300 -0.177 0.000 1.948 99 W HA 0.546 5.206 4.660 -0.000 0.000 0.335 99 W C -1.054 175.242 176.519 -0.370 0.000 0.753 99 W CA -0.303 56.900 57.345 -0.237 0.000 2.601 99 W CB -0.037 29.340 29.460 -0.137 0.000 2.143 99 W HN 0.344 nan 8.180 nan 0.000 0.636 100 F N 1.784 121.705 119.950 -0.047 0.000 2.809 100 F HA 0.124 4.651 4.527 -0.000 0.000 0.369 100 F C 0.822 176.642 175.800 0.034 0.000 1.225 100 F CA -0.994 56.943 58.000 -0.106 0.000 1.201 100 F CB 0.631 39.525 39.000 -0.176 0.000 1.527 100 F HN -0.038 nan 8.300 nan 0.000 0.565 101 D N 0.207 120.610 120.400 0.006 0.000 2.333 101 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 101 D C 0.062 176.192 176.300 -0.284 0.000 0.984 101 D CA 0.568 54.477 54.000 -0.153 0.000 0.873 101 D CB 0.038 40.616 40.800 -0.371 0.000 0.935 101 D HN 0.138 nan 8.370 nan 0.000 0.521 102 F N -0.431 119.559 119.950 0.067 0.000 2.520 102 F HA 0.518 5.045 4.527 -0.000 0.000 0.322 102 F C -0.713 175.095 175.800 0.014 0.000 1.103 102 F CA -1.051 56.995 58.000 0.077 0.000 0.926 102 F CB 1.490 40.452 39.000 -0.063 0.000 1.154 102 F HN -0.264 nan 8.300 nan 0.000 0.453 103 W N 0.964 122.362 121.300 0.164 0.000 2.915 103 W HA 0.648 5.308 4.660 -0.000 0.000 0.337 103 W C 0.187 176.784 176.519 0.129 0.000 1.102 103 W CA -1.283 56.113 57.345 0.085 0.000 1.224 103 W CB 1.729 31.166 29.460 -0.038 0.000 1.416 103 W HN 0.704 nan 8.180 nan 0.000 0.503 104 G N 2.523 111.527 108.800 0.340 0.000 2.606 104 G HA2 0.299 4.259 3.960 -0.000 0.000 0.252 104 G HA3 0.299 4.259 3.960 -0.000 0.000 0.252 104 G C -1.490 173.669 174.900 0.432 0.000 1.206 104 G CA -0.854 44.426 45.100 0.300 0.000 0.861 104 G HN 0.322 nan 8.290 nan 0.000 0.561 105 P HA 0.094 nan 4.420 nan 0.000 0.223 105 P C 0.884 178.368 177.300 0.307 0.000 1.151 105 P CA 1.299 64.576 63.100 0.296 0.000 0.787 105 P CB 0.100 31.898 31.700 0.163 0.000 0.788 106 G N -0.332 108.574 108.800 0.176 0.000 2.712 106 G HA2 0.028 3.987 3.960 -0.000 0.000 0.686 106 G HA3 0.028 3.987 3.960 -0.000 0.000 0.686 106 G C -0.713 174.124 174.900 -0.104 0.000 1.181 106 G CA -0.528 44.434 45.100 -0.230 0.000 0.762 106 G HN 0.276 nan 8.290 nan 0.000 0.641 107 T N 1.520 116.024 114.554 -0.082 0.000 2.841 107 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 107 T C 0.529 175.219 174.700 -0.017 0.000 1.000 107 T CA -0.960 61.124 62.100 -0.027 0.000 0.977 107 T CB 1.900 70.779 68.868 0.019 0.000 0.979 107 T HN 0.673 nan 8.240 nan 0.000 0.446 108 M N 2.783 122.363 119.600 -0.032 0.000 2.217 108 M HA 0.334 4.814 4.480 -0.000 0.000 0.354 108 M C -0.917 175.388 176.300 0.008 0.000 1.225 108 M CA -0.307 54.986 55.300 -0.011 0.000 1.137 108 M CB 1.038 33.608 32.600 -0.051 0.000 1.576 108 M HN 0.514 nan 8.290 nan 0.000 0.461 109 V N 3.835 123.788 119.914 0.064 0.000 2.419 109 V HA 0.232 4.352 4.120 -0.000 0.000 0.287 109 V C -0.177 175.943 176.094 0.043 0.000 1.017 109 V CA -0.742 61.570 62.300 0.019 0.000 0.844 109 V CB 1.784 33.575 31.823 -0.054 0.000 1.011 109 V HN 0.858 nan 8.190 nan 0.000 0.429 110 T N 4.299 118.855 114.554 0.003 0.000 2.832 110 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 110 T C 0.399 175.143 174.700 0.073 0.000 0.968 110 T CA -0.048 62.075 62.100 0.038 0.000 1.107 110 T CB 1.348 70.207 68.868 -0.015 0.000 0.916 110 T HN 0.830 nan 8.240 nan 0.000 0.517 111 A N 3.189 126.065 122.820 0.093 0.000 2.366 111 A HA 0.655 4.975 4.320 -0.000 0.000 0.322 111 A C 0.320 177.978 177.584 0.123 0.000 1.397 111 A CA -0.547 51.541 52.037 0.086 0.000 0.984 111 A CB 0.155 19.191 19.000 0.061 0.000 1.149 111 A HN 0.748 nan 8.150 nan 0.000 0.540 112 S N 1.175 116.964 115.700 0.147 0.000 2.547 112 S HA 0.459 4.929 4.470 -0.000 0.000 0.270 112 S C 0.795 175.457 174.600 0.104 0.000 1.150 112 S CA 0.261 58.554 58.200 0.155 0.000 0.850 112 S CB 1.123 64.512 63.200 0.316 0.000 1.118 112 S HN 1.467 nan 8.310 nan 0.000 0.461 113 S N 2.294 118.014 115.700 0.034 0.000 2.501 113 S HA 0.380 4.850 4.470 -0.000 0.000 0.220 113 S C 1.009 175.592 174.600 -0.027 0.000 0.997 113 S CA 0.400 58.603 58.200 0.005 0.000 0.919 113 S CB -0.544 62.647 63.200 -0.015 0.000 0.778 113 S HN 1.340 nan 8.310 nan 0.000 0.523 114 A N 2.121 124.879 122.820 -0.103 0.000 2.466 114 A HA 0.413 4.733 4.320 -0.000 0.000 0.238 114 A C 0.377 177.920 177.584 -0.068 0.000 1.074 114 A CA -0.245 51.656 52.037 -0.226 0.000 0.774 114 A CB 0.124 18.723 19.000 -0.668 0.000 1.015 114 A HN 0.461 nan 8.150 nan 0.000 0.498 115 Q N 0.542 120.313 119.800 -0.049 0.000 2.312 115 Q HA 0.285 4.625 4.340 -0.000 0.000 0.236 115 Q C 0.204 176.312 176.000 0.180 0.000 0.965 115 Q CA 0.020 55.861 55.803 0.062 0.000 0.894 115 Q CB 0.404 29.162 28.738 0.034 0.000 1.225 115 Q HN 0.741 nan 8.270 nan 0.000 0.478 116 T N 1.986 116.677 114.554 0.228 0.000 2.928 116 T HA 0.204 4.554 4.350 -0.000 0.000 0.305 116 T C -0.229 174.623 174.700 0.253 0.000 1.035 116 T CA 0.397 62.676 62.100 0.299 0.000 1.145 116 T CB 0.192 69.180 68.868 0.201 0.000 0.963 116 T HN 0.382 nan 8.240 nan 0.000 0.545 117 T N 2.594 117.343 114.554 0.324 0.000 2.928 117 T HA 0.605 4.955 4.350 -0.000 0.000 0.296 117 T C 0.034 174.869 174.700 0.225 0.000 1.000 117 T CA -0.693 61.541 62.100 0.223 0.000 0.989 117 T CB 1.487 70.457 68.868 0.170 0.000 1.005 117 T HN 0.762 nan 8.240 nan 0.000 0.442 118 A N 4.997 127.914 122.820 0.162 0.000 2.425 118 A HA 0.641 4.961 4.320 -0.000 0.000 0.242 118 A C -2.166 175.427 177.584 0.015 0.000 1.077 118 A CA -1.143 50.962 52.037 0.114 0.000 0.781 118 A CB -0.259 18.797 19.000 0.093 0.000 1.020 118 A HN 0.541 nan 8.150 nan 0.000 0.494 119 P HA 0.261 nan 4.420 nan 0.000 0.277 119 P C -0.640 176.592 177.300 -0.114 0.000 1.240 119 P CA -0.259 62.791 63.100 -0.084 0.000 0.798 119 P CB 1.175 32.736 31.700 -0.232 0.000 0.979 120 S N 0.586 116.196 115.700 -0.150 0.000 2.462 120 S HA 0.412 4.882 4.470 -0.000 0.000 0.294 120 S C -0.115 174.135 174.600 -0.584 0.000 1.144 120 S CA -0.578 57.402 58.200 -0.366 0.000 1.088 120 S CB 0.761 63.757 63.200 -0.340 0.000 1.009 120 S HN 0.197 nan 8.310 nan 0.000 0.484 121 V N 4.502 124.029 119.914 -0.646 0.000 2.448 121 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 121 V C -1.474 174.359 176.094 -0.435 0.000 1.025 121 V CA -0.608 61.428 62.300 -0.440 0.000 0.859 121 V CB 0.903 32.581 31.823 -0.241 0.000 0.988 121 V HN 0.802 nan 8.190 nan 0.000 0.431 122 Y N 5.296 125.603 120.300 0.013 0.000 2.406 122 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 122 Y C -2.416 173.510 175.900 0.045 0.000 0.975 122 Y CA -3.125 54.992 58.100 0.029 0.000 1.056 122 Y CB 2.260 40.740 38.460 0.033 0.000 1.210 122 Y HN 0.430 nan 8.280 nan 0.000 0.448 123 P HA 0.287 nan 4.420 nan 0.000 0.275 123 P C -0.942 176.449 177.300 0.151 0.000 1.228 123 P CA -0.147 63.058 63.100 0.175 0.000 0.786 123 P CB 1.233 33.032 31.700 0.166 0.000 0.927 124 L N 1.927 123.230 121.223 0.134 0.000 2.342 124 L HA 0.696 5.036 4.340 -0.000 0.000 0.276 124 L C 0.129 177.001 176.870 0.002 0.000 0.997 124 L CA -0.634 54.249 54.840 0.073 0.000 0.838 124 L CB 1.543 43.644 42.059 0.071 0.000 1.224 124 L HN 0.365 nan 8.230 nan 0.000 0.416 125 A N 4.147 126.973 122.820 0.009 0.000 2.374 125 A HA 0.917 5.237 4.320 -0.000 0.000 0.317 125 A C -2.585 175.007 177.584 0.014 0.000 1.094 125 A CA -1.628 50.391 52.037 -0.030 0.000 0.765 125 A CB 0.979 20.067 19.000 0.148 0.000 1.268 125 A HN 0.453 nan 8.150 nan 0.000 0.438 126 P HA 0.107 nan 4.420 nan 0.000 0.263 126 P C 1.045 178.392 177.300 0.079 0.000 1.175 126 P CA 0.754 63.881 63.100 0.045 0.000 0.761 126 P CB 0.674 32.423 31.700 0.081 0.000 0.794 127 G N 1.036 109.865 108.800 0.048 0.000 2.777 127 G HA2 0.016 3.976 3.960 -0.000 0.000 0.211 127 G HA3 0.016 3.976 3.960 -0.000 0.000 0.211 127 G C 0.279 175.204 174.900 0.043 0.000 1.149 127 G CA 0.527 45.650 45.100 0.039 0.000 0.785 127 G HN 0.732 nan 8.290 nan 0.000 0.536 128 C N -1.457 117.873 119.300 0.050 0.000 2.706 128 C HA 0.627 5.087 4.460 -0.000 0.000 0.265 128 C C 0.730 175.753 174.990 0.056 0.000 1.413 128 C CA -0.874 58.174 59.018 0.049 0.000 0.938 128 C CB -0.528 27.232 27.740 0.032 0.000 1.889 128 C HN 0.370 nan 8.230 nan 0.000 0.702 136 S N 2.203 117.925 115.700 0.036 0.000 2.370 136 S HA -0.037 4.433 4.470 -0.000 0.000 0.226 136 S C 0.909 175.539 174.600 0.050 0.000 1.033 136 S CA 1.310 59.535 58.200 0.041 0.000 1.011 136 S CB -0.279 62.938 63.200 0.028 0.000 0.852 136 S HN 0.785 nan 8.310 nan 0.000 0.457 137 T N 3.201 117.776 114.554 0.035 0.000 2.767 137 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 137 T C -0.262 174.448 174.700 0.016 0.000 0.973 137 T CA -0.581 61.533 62.100 0.024 0.000 0.996 137 T CB 1.471 70.342 68.868 0.005 0.000 0.927 137 T HN 0.227 nan 8.240 nan 0.000 0.456 138 V N 1.386 121.304 119.914 0.006 0.000 2.628 138 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 138 V C -0.018 175.993 176.094 -0.138 0.000 1.045 138 V CA -0.813 61.462 62.300 -0.041 0.000 0.905 138 V CB 1.696 33.521 31.823 0.004 0.000 0.997 138 V HN 0.764 nan 8.190 nan 0.000 0.436 139 T N 6.693 121.160 114.554 -0.145 0.000 2.780 139 T HA 0.655 5.005 4.350 -0.000 0.000 0.294 139 T C -0.091 174.447 174.700 -0.270 0.000 0.949 139 T CA -0.058 61.933 62.100 -0.181 0.000 1.074 139 T CB 0.490 69.293 68.868 -0.109 0.000 0.910 139 T HN 0.623 nan 8.240 nan 0.000 0.501 140 L N 1.832 122.835 121.223 -0.367 0.000 2.271 140 L HA 0.960 5.300 4.340 -0.000 0.000 0.265 140 L C 0.655 177.375 176.870 -0.249 0.000 1.013 140 L CA -1.089 53.511 54.840 -0.400 0.000 0.820 140 L CB 1.972 43.658 42.059 -0.621 0.000 1.352 140 L HN 0.789 nan 8.230 nan 0.000 0.443 141 G N -0.834 107.947 108.800 -0.031 0.000 2.646 141 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 141 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 141 G C -2.276 172.890 174.900 0.443 0.000 1.445 141 G CA -0.321 44.919 45.100 0.234 0.000 0.814 141 G HN 0.564 nan 8.290 nan 0.000 0.495 142 c N 0.772 119.670 118.600 0.495 0.000 2.379 142 c HA 0.728 5.298 4.570 -0.000 0.000 0.323 142 c C 0.162 174.356 174.090 0.173 0.000 1.262 142 c CA -0.536 55.936 56.329 0.238 0.000 1.581 142 c CB 0.445 42.937 42.510 -0.030 0.000 2.221 142 c HN 0.696 nan 8.230 nan 0.000 0.497 143 L N 5.133 126.444 121.223 0.146 0.000 2.272 143 L HA 0.638 4.978 4.340 -0.000 0.000 0.289 143 L C -0.918 176.005 176.870 0.087 0.000 1.032 143 L CA -0.161 54.767 54.840 0.148 0.000 0.810 143 L CB 1.072 43.258 42.059 0.212 0.000 1.205 143 L HN 0.437 nan 8.230 nan 0.000 0.422 144 V N 5.994 125.956 119.914 0.080 0.000 2.326 144 V HA 0.398 4.518 4.120 -0.000 0.000 0.281 144 V C -0.182 175.999 176.094 0.146 0.000 1.015 144 V CA -0.610 61.704 62.300 0.024 0.000 0.823 144 V CB 1.513 33.308 31.823 -0.046 0.000 1.009 144 V HN 0.624 nan 8.190 nan 0.000 0.436 145 K N 3.287 123.752 120.400 0.108 0.000 2.397 145 K HA 0.619 4.939 4.320 -0.000 0.000 0.253 145 K C 0.426 177.118 176.600 0.152 0.000 0.932 145 K CA 0.139 56.525 56.287 0.165 0.000 0.795 145 K CB 1.785 34.395 32.500 0.184 0.000 1.159 145 K HN 0.941 nan 8.250 nan 0.000 0.424 146 G N 3.734 112.622 108.800 0.147 0.000 2.303 146 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 146 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 146 G C -0.911 174.068 174.900 0.133 0.000 1.106 146 G CA 0.580 45.736 45.100 0.093 0.000 0.900 146 G HN 0.652 nan 8.290 nan 0.000 0.495 147 Y N -1.696 118.628 120.300 0.040 0.000 2.487 147 Y HA 0.885 5.435 4.550 -0.000 0.000 0.337 147 Y C -0.592 175.453 175.900 0.242 0.000 1.076 147 Y CA -3.200 54.882 58.100 -0.031 0.000 1.115 147 Y CB 1.568 39.791 38.460 -0.396 0.000 1.235 147 Y HN 0.351 nan 8.280 nan 0.000 0.468 148 F N 4.263 124.335 119.950 0.203 0.000 2.608 148 F HA 0.693 5.220 4.527 -0.000 0.000 0.309 148 F C -2.867 173.184 175.800 0.419 0.000 1.103 148 F CA -2.378 55.797 58.000 0.291 0.000 0.954 148 F CB 2.528 41.629 39.000 0.169 0.000 1.267 148 F HN 0.445 nan 8.300 nan 0.000 0.444 149 P HA 0.222 nan 4.420 nan 0.000 0.297 149 P C -0.820 176.382 177.300 -0.163 0.000 1.307 149 P CA -0.289 62.324 63.100 -0.812 0.000 0.773 149 P CB 0.983 32.187 31.700 -0.827 0.000 1.265 150 E N 0.112 120.066 120.200 -0.410 0.000 2.435 150 E HA 0.115 4.465 4.350 -0.000 0.000 0.256 150 E C -1.757 174.791 176.600 -0.086 0.000 1.245 150 E CA -0.826 55.434 56.400 -0.234 0.000 0.989 150 E CB -0.697 28.767 29.700 -0.393 0.000 0.983 150 E HN 0.436 nan 8.360 nan 0.000 0.480 151 P HA 0.232 nan 4.420 nan 0.000 0.280 151 P C -0.739 176.564 177.300 0.006 0.000 1.272 151 P CA -0.400 62.684 63.100 -0.027 0.000 0.819 151 P CB 0.997 32.667 31.700 -0.050 0.000 1.122 152 V N -0.094 119.764 119.914 -0.093 0.000 2.789 152 V HA 0.359 4.479 4.120 -0.000 0.000 0.311 152 V C -0.049 175.963 176.094 -0.137 0.000 1.073 152 V CA -0.345 61.833 62.300 -0.204 0.000 0.921 152 V CB 2.336 33.780 31.823 -0.631 0.000 1.009 152 V HN 0.591 nan 8.190 nan 0.000 0.426 153 T N 3.856 118.337 114.554 -0.122 0.000 2.902 153 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 153 T C -0.715 173.909 174.700 -0.128 0.000 1.009 153 T CA -0.028 62.014 62.100 -0.097 0.000 1.051 153 T CB 1.498 70.320 68.868 -0.077 0.000 0.999 153 T HN 0.671 nan 8.240 nan 0.000 0.474 163 S N -0.531 115.200 115.700 0.052 0.000 3.533 163 S HA -0.175 4.295 4.470 -0.000 0.000 0.347 163 S C 1.356 175.977 174.600 0.035 0.000 1.101 163 S CA 1.806 60.021 58.200 0.025 0.000 1.009 163 S CB -1.436 61.776 63.200 0.021 0.000 0.916 163 S HN 1.112 nan 8.310 nan 0.000 0.496 164 G N -0.125 108.709 108.800 0.057 0.000 2.279 164 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.223 164 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.223 164 G C 1.005 175.945 174.900 0.066 0.000 1.015 164 G CA 0.896 46.030 45.100 0.057 0.000 0.621 164 G HN 1.701 nan 8.290 nan 0.000 0.506 165 A N 0.167 123.027 122.820 0.067 0.000 1.940 165 A HA 0.359 4.679 4.320 -0.000 0.000 0.219 165 A C 1.404 179.028 177.584 0.067 0.000 1.176 165 A CA 1.381 53.454 52.037 0.059 0.000 0.631 165 A CB -0.182 18.852 19.000 0.057 0.000 0.814 165 A HN 0.849 nan 8.150 nan 0.000 0.446 166 L N 0.282 121.568 121.223 0.105 0.000 2.295 166 L HA 0.268 4.608 4.340 -0.000 0.000 0.288 166 L C 1.107 178.046 176.870 0.114 0.000 1.079 166 L CA -0.001 54.898 54.840 0.098 0.000 0.830 166 L CB 1.318 43.452 42.059 0.124 0.000 1.200 166 L HN 0.351 nan 8.230 nan 0.000 0.438 167 S N 0.029 115.759 115.700 0.050 0.000 2.761 167 S HA -0.005 4.465 4.470 -0.000 0.000 0.273 167 S C 1.530 176.119 174.600 -0.017 0.000 1.073 167 S CA 0.446 58.668 58.200 0.037 0.000 1.048 167 S CB 0.235 63.452 63.200 0.029 0.000 0.955 167 S HN 0.641 nan 8.310 nan 0.000 0.500 168 S N 2.022 117.707 115.700 -0.024 0.000 2.429 168 S HA -0.171 4.299 4.470 -0.000 0.000 0.317 168 S C 0.703 175.255 174.600 -0.080 0.000 1.049 168 S CA 1.910 60.083 58.200 -0.045 0.000 1.714 168 S CB -0.848 62.329 63.200 -0.037 0.000 1.412 168 S HN 0.757 nan 8.310 nan 0.000 0.451 172 H N 2.223 121.230 119.070 -0.106 0.000 2.646 172 H HA 0.523 5.079 4.556 -0.000 0.000 0.328 172 H C -0.438 174.709 175.328 -0.301 0.000 0.998 172 H CA -0.291 55.588 56.048 -0.283 0.000 1.225 172 H CB 2.277 31.767 29.762 -0.452 0.000 1.457 172 H HN 0.623 nan 8.280 nan 0.000 0.505 173 T N 4.339 118.792 114.554 -0.168 0.000 2.770 173 T HA 0.417 4.767 4.350 -0.000 0.000 0.283 173 T C -0.542 174.095 174.700 -0.105 0.000 0.988 173 T CA -0.557 61.539 62.100 -0.006 0.000 0.957 173 T CB -0.064 68.859 68.868 0.092 0.000 0.930 173 T HN 0.193 nan 8.240 nan 0.000 0.443 174 F N 5.042 125.065 119.950 0.122 0.000 2.385 174 F HA 0.478 5.005 4.527 -0.000 0.000 0.336 174 F C -1.629 174.228 175.800 0.094 0.000 1.100 174 F CA -2.391 55.671 58.000 0.103 0.000 1.116 174 F CB 0.343 39.400 39.000 0.095 0.000 1.166 174 F HN 0.422 nan 8.300 nan 0.000 0.511 175 P HA 0.050 nan 4.420 nan 0.000 0.263 175 P C -0.768 176.656 177.300 0.206 0.000 1.175 175 P CA -0.009 63.199 63.100 0.179 0.000 0.761 175 P CB 0.299 32.091 31.700 0.153 0.000 0.794 176 A N 3.271 126.204 122.820 0.189 0.000 2.407 176 A HA 0.394 4.714 4.320 -0.000 0.000 0.248 176 A C -0.167 177.573 177.584 0.260 0.000 1.082 176 A CA -0.288 51.891 52.037 0.237 0.000 0.785 176 A CB 0.385 19.526 19.000 0.235 0.000 1.020 176 A HN 0.457 nan 8.150 nan 0.000 0.489 177 V N 4.771 124.824 119.914 0.232 0.000 2.495 177 V HA 0.505 4.624 4.120 -0.000 0.000 0.298 177 V C -0.018 176.100 176.094 0.040 0.000 1.031 177 V CA -0.818 61.571 62.300 0.149 0.000 0.871 177 V CB 1.156 33.026 31.823 0.079 0.000 0.988 177 V HN 0.918 nan 8.190 nan 0.000 0.432 182 S N 1.338 116.964 115.700 -0.123 0.000 3.477 182 S HA -0.246 4.224 4.470 -0.000 0.000 0.371 182 S C 0.862 175.364 174.600 -0.162 0.000 0.965 182 S CA 1.672 59.801 58.200 -0.119 0.000 1.239 182 S CB -1.390 61.758 63.200 -0.088 0.000 0.918 182 S HN 1.295 nan 8.310 nan 0.000 0.498 183 G N -0.655 108.019 108.800 -0.211 0.000 2.179 183 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 183 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 183 G C -0.129 174.605 174.900 -0.277 0.000 1.010 183 G CA 0.645 45.564 45.100 -0.302 0.000 0.736 183 G HN 0.729 nan 8.290 nan 0.000 0.513 184 L N -1.442 119.643 121.223 -0.230 0.000 2.409 184 L HA 0.602 4.942 4.340 -0.000 0.000 0.262 184 L C -0.505 176.182 176.870 -0.306 0.000 0.992 184 L CA -1.371 53.377 54.840 -0.152 0.000 0.817 184 L CB 1.800 43.814 42.059 -0.076 0.000 1.350 184 L HN 0.049 nan 8.230 nan 0.000 0.411 185 Y N 0.341 120.458 120.300 -0.305 0.000 2.361 185 Y HA 0.498 5.048 4.550 -0.000 0.000 0.332 185 Y C 0.355 176.031 175.900 -0.373 0.000 1.101 185 Y CA -0.258 57.531 58.100 -0.519 0.000 1.137 185 Y CB 2.194 39.938 38.460 -1.193 0.000 1.207 185 Y HN 0.355 nan 8.280 nan 0.000 0.463 186 T N 4.696 119.280 114.554 0.049 0.000 2.861 186 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 186 T C -1.411 173.435 174.700 0.244 0.000 1.003 186 T CA -0.640 61.559 62.100 0.165 0.000 0.977 186 T CB 1.107 70.037 68.868 0.104 0.000 0.996 186 T HN 0.523 nan 8.240 nan 0.000 0.448 187 L N 2.843 124.245 121.223 0.299 0.000 2.350 187 L HA 0.903 5.243 4.340 -0.000 0.000 0.260 187 L C -0.459 176.533 176.870 0.203 0.000 1.015 187 L CA -0.391 54.609 54.840 0.267 0.000 0.821 187 L CB 2.355 44.590 42.059 0.293 0.000 1.370 187 L HN 0.833 nan 8.230 nan 0.000 0.416 188 T N -0.583 114.109 114.554 0.229 0.000 2.901 188 T HA 0.720 5.070 4.350 -0.000 0.000 0.293 188 T C -0.823 174.127 174.700 0.417 0.000 1.084 188 T CA -0.753 61.490 62.100 0.240 0.000 1.008 188 T CB 1.728 70.667 68.868 0.118 0.000 1.170 188 T HN 0.570 nan 8.240 nan 0.000 0.509 189 S N 0.173 116.127 115.700 0.424 0.000 2.540 189 S HA 0.760 5.230 4.470 -0.000 0.000 0.275 189 S C -0.999 173.937 174.600 0.560 0.000 1.123 189 S CA -0.592 57.928 58.200 0.533 0.000 0.907 189 S CB 1.331 64.823 63.200 0.486 0.000 1.081 189 S HN 1.319 nan 8.310 nan 0.000 0.476 190 S N 2.096 118.056 115.700 0.433 0.000 2.568 190 S HA 0.940 5.410 4.470 -0.000 0.000 0.293 190 S C -0.625 173.864 174.600 -0.185 0.000 1.089 190 S CA -0.633 57.655 58.200 0.147 0.000 0.945 190 S CB 1.333 64.662 63.200 0.215 0.000 1.077 190 S HN 1.177 nan 8.310 nan 0.000 0.485 191 V N -0.944 118.664 119.914 -0.509 0.000 3.159 191 V HA 0.923 5.043 4.120 -0.000 0.000 0.308 191 V C -0.218 175.643 176.094 -0.388 0.000 1.190 191 V CA -0.671 61.275 62.300 -0.590 0.000 1.037 191 V CB 1.220 32.381 31.823 -1.103 0.000 1.060 191 V HN 1.218 nan 8.190 nan 0.000 0.437 192 T N -1.263 113.134 114.554 -0.262 0.000 2.908 192 T HA 0.848 5.197 4.350 -0.000 0.000 0.290 192 T C -0.380 174.231 174.700 -0.147 0.000 1.034 192 T CA -0.402 61.589 62.100 -0.182 0.000 1.010 192 T CB 1.687 70.498 68.868 -0.095 0.000 1.068 192 T HN 1.607 nan 8.240 nan 0.000 0.481 193 S N 0.119 115.762 115.700 -0.095 0.000 2.543 193 S HA 0.505 4.975 4.470 -0.000 0.000 0.271 193 S C 0.440 175.067 174.600 0.045 0.000 1.148 193 S CA -0.633 57.556 58.200 -0.019 0.000 0.914 193 S CB 1.667 64.871 63.200 0.006 0.000 1.096 193 S HN 0.686 nan 8.310 nan 0.000 0.471 194 S N 1.822 117.554 115.700 0.053 0.000 2.456 194 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 194 S C 1.815 176.472 174.600 0.095 0.000 1.035 194 S CA 1.084 59.323 58.200 0.066 0.000 0.940 194 S CB -0.129 63.095 63.200 0.039 0.000 0.799 194 S HN 0.970 nan 8.310 nan 0.000 0.508 195 T N -1.493 113.122 114.554 0.101 0.000 3.129 195 T HA 0.053 4.403 4.350 -0.000 0.000 0.251 195 T C 0.413 175.197 174.700 0.140 0.000 1.117 195 T CA -0.422 61.735 62.100 0.094 0.000 1.034 195 T CB -0.324 68.588 68.868 0.072 0.000 0.968 195 T HN 0.355 nan 8.240 nan 0.000 0.526 199 S N 0.431 116.010 115.700 -0.203 0.000 2.402 199 S HA -0.133 4.336 4.470 -0.000 0.000 0.233 199 S C 1.008 175.591 174.600 -0.028 0.000 1.030 199 S CA 1.100 59.246 58.200 -0.091 0.000 1.003 199 S CB -0.279 62.886 63.200 -0.058 0.000 0.813 199 S HN 0.465 nan 8.310 nan 0.000 0.477 203 V N 1.958 122.066 119.914 0.323 0.000 2.531 203 V HA 0.968 5.088 4.120 -0.000 0.000 0.301 203 V C -0.853 175.455 176.094 0.357 0.000 1.034 203 V CA -0.141 62.337 62.300 0.297 0.000 0.865 203 V CB 1.840 33.771 31.823 0.180 0.000 0.995 203 V HN 0.899 nan 8.190 nan 0.000 0.424 204 T N 5.703 120.474 114.554 0.362 0.000 2.886 204 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 204 T C -0.243 174.525 174.700 0.113 0.000 1.012 204 T CA -0.264 61.973 62.100 0.228 0.000 0.982 204 T CB 1.147 70.085 68.868 0.117 0.000 1.018 204 T HN 1.315 nan 8.240 nan 0.000 0.451 205 c N 3.306 121.732 118.600 -0.290 0.000 2.350 205 c HA 0.792 5.362 4.570 -0.000 0.000 0.348 205 c C 0.115 173.927 174.090 -0.463 0.000 1.260 205 c CA -0.853 54.926 56.329 -0.915 0.000 1.966 205 c CB -0.931 40.591 42.510 -1.646 0.000 2.380 205 c HN 0.939 nan 8.230 nan 0.000 0.535 211 A N 4.872 127.620 122.820 -0.121 0.000 2.342 211 A HA 0.903 5.223 4.320 -0.000 0.000 0.323 211 A C -0.775 176.777 177.584 -0.053 0.000 1.125 211 A CA -0.366 51.623 52.037 -0.080 0.000 0.785 211 A CB 1.266 20.222 19.000 -0.074 0.000 1.221 211 A HN 1.690 nan 8.150 nan 0.000 0.463 212 H N 4.133 123.113 119.070 -0.150 0.000 2.974 212 H HA 0.289 4.845 4.556 -0.000 0.000 0.285 212 H C -2.569 172.706 175.328 -0.089 0.000 1.227 212 H CA -1.607 54.348 56.048 -0.156 0.000 1.569 212 H CB 1.966 31.612 29.762 -0.194 0.000 1.648 212 H HN 0.373 nan 8.280 nan 0.000 0.521 213 P HA -0.047 nan 4.420 nan 0.000 0.219 213 P C 1.500 178.629 177.300 -0.285 0.000 1.150 213 P CA 1.469 64.441 63.100 -0.215 0.000 0.814 213 P CB 0.211 31.817 31.700 -0.156 0.000 0.787 214 A N 0.452 122.965 122.820 -0.513 0.000 1.958 214 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 214 A C 2.156 179.598 177.584 -0.236 0.000 1.178 214 A CA 2.652 54.442 52.037 -0.411 0.000 0.642 214 A CB -1.470 17.215 19.000 -0.525 0.000 0.816 214 A HN 0.385 nan 8.150 nan 0.000 0.453 215 S N -2.613 112.944 115.700 -0.239 0.000 2.578 215 S HA 0.313 4.783 4.470 -0.000 0.000 0.231 215 S C 0.495 175.101 174.600 0.009 0.000 0.994 215 S CA 0.773 58.988 58.200 0.026 0.000 0.956 215 S CB -0.211 63.153 63.200 0.274 0.000 0.870 215 S HN 0.921 nan 8.310 nan 0.000 0.494 216 S N 0.917 116.585 115.700 -0.054 0.000 3.614 216 S HA -0.135 4.335 4.470 -0.000 0.000 0.360 216 S C 0.032 174.626 174.600 -0.009 0.000 1.023 216 S CA 0.950 59.129 58.200 -0.035 0.000 1.114 216 S CB -2.483 60.703 63.200 -0.023 0.000 0.907 216 S HN 0.744 nan 8.310 nan 0.000 0.470 217 T N 2.461 117.021 114.554 0.009 0.000 2.749 217 T HA 0.457 4.807 4.350 -0.000 0.000 0.287 217 T C -0.009 174.681 174.700 -0.017 0.000 0.970 217 T CA -0.437 61.670 62.100 0.013 0.000 0.980 217 T CB 1.102 69.998 68.868 0.046 0.000 0.924 217 T HN 0.067 nan 8.240 nan 0.000 0.456 218 K N 3.038 123.421 120.400 -0.030 0.000 2.463 218 K HA 0.646 4.966 4.320 -0.000 0.000 0.255 218 K C -1.695 174.875 176.600 -0.050 0.000 0.942 218 K CA -0.689 55.571 56.287 -0.045 0.000 0.814 218 K CB 1.908 34.384 32.500 -0.039 0.000 1.122 218 K HN 0.475 nan 8.250 nan 0.000 0.425 219 V N 3.906 123.777 119.914 -0.071 0.000 2.777 219 V HA 0.429 4.548 4.120 -0.000 0.000 0.306 219 V C -1.705 174.334 176.094 -0.092 0.000 1.112 219 V CA -0.725 61.531 62.300 -0.073 0.000 0.917 219 V CB 2.078 33.852 31.823 -0.082 0.000 1.018 219 V HN 0.721 nan 8.190 nan 0.000 0.426 220 D N 5.266 125.625 120.400 -0.070 0.000 2.217 220 D HA 0.506 5.146 4.640 -0.000 0.000 0.243 220 D C -0.821 175.447 176.300 -0.053 0.000 1.054 220 D CA -0.302 53.654 54.000 -0.073 0.000 0.838 220 D CB 1.944 42.718 40.800 -0.043 0.000 1.162 220 D HN 0.484 nan 8.370 nan 0.000 0.472 221 Q N 1.335 121.096 119.800 -0.065 0.000 2.310 221 Q HA 0.235 4.575 4.340 -0.000 0.000 0.270 221 Q C -0.419 175.603 176.000 0.037 0.000 1.025 221 Q CA -0.558 55.238 55.803 -0.012 0.000 0.772 221 Q CB 3.057 31.782 28.738 -0.021 0.000 1.253 221 Q HN 0.352 nan 8.270 nan 0.000 0.450 222 K N 3.259 123.709 120.400 0.083 0.000 2.218 222 K HA 0.397 4.717 4.320 -0.000 0.000 0.276 222 K C -0.226 176.489 176.600 0.191 0.000 1.022 222 K CA -0.188 56.186 56.287 0.145 0.000 0.946 222 K CB 0.649 33.228 32.500 0.132 0.000 1.000 222 K HN 0.518 nan 8.250 nan 0.000 0.468 227 P HA 0.102 nan 4.420 nan 0.000 0.277 227 P C -0.415 176.981 177.300 0.160 0.000 1.388 227 P CA 0.347 63.577 63.100 0.215 0.000 1.019 227 P CB 0.213 31.916 31.700 0.004 0.000 1.111 228 R N 0.000 120.569 120.500 0.115 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 228 R CA 0.000 56.151 56.100 0.084 0.000 0.921 228 R CB 0.000 30.357 30.300 0.094 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535