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 1op5_1_M DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPKS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.642 176.600 0.070 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.722 29.700 0.036 0.000 0.812 2 V N -0.158 119.821 119.914 0.107 0.000 2.923 2 V HA -0.055 4.064 4.120 -0.000 0.000 0.286 2 V C -0.571 175.618 176.094 0.159 0.000 1.376 2 V CA 0.465 62.895 62.300 0.217 0.000 1.423 2 V CB -0.684 31.211 31.823 0.121 0.000 0.865 2 V HN 0.602 nan 8.190 nan 0.000 0.514 3 Q N 3.856 123.743 119.800 0.145 0.000 2.315 3 Q HA 0.801 5.141 4.340 -0.000 0.000 0.273 3 Q C -1.514 174.510 176.000 0.042 0.000 1.053 3 Q CA -0.970 54.882 55.803 0.082 0.000 0.817 3 Q CB 2.426 31.183 28.738 0.032 0.000 1.326 3 Q HN 0.658 nan 8.270 nan 0.000 0.423 4 L N 1.082 122.338 121.223 0.054 0.000 2.334 4 L HA 0.753 5.092 4.340 -0.000 0.000 0.272 4 L C -0.726 176.155 176.870 0.018 0.000 1.020 4 L CA -0.876 53.963 54.840 -0.000 0.000 0.812 4 L CB 2.097 44.163 42.059 0.011 0.000 1.264 4 L HN 0.450 nan 8.230 nan 0.000 0.439 5 V N 1.192 121.104 119.914 -0.004 0.000 2.614 5 V HA 0.236 4.356 4.120 -0.000 0.000 0.281 5 V C -0.965 175.166 176.094 0.061 0.000 1.031 5 V CA -0.850 61.476 62.300 0.042 0.000 0.899 5 V CB 1.609 33.449 31.823 0.028 0.000 1.037 5 V HN 0.731 nan 8.190 nan 0.000 0.456 6 E N 2.683 122.950 120.200 0.113 0.000 2.376 6 E HA 0.465 4.815 4.350 -0.000 0.000 0.266 6 E C 0.397 177.078 176.600 0.135 0.000 1.009 6 E CA -0.000 56.505 56.400 0.176 0.000 0.902 6 E CB 0.668 30.539 29.700 0.286 0.000 0.972 6 E HN 0.731 nan 8.360 nan 0.000 0.439 7 S N 1.107 116.879 115.700 0.120 0.000 2.726 7 S HA 0.898 5.368 4.470 -0.000 0.000 0.308 7 S C 0.725 175.364 174.600 0.065 0.000 1.115 7 S CA -0.190 58.059 58.200 0.081 0.000 0.965 7 S CB 2.076 65.316 63.200 0.067 0.000 1.145 7 S HN 0.805 nan 8.310 nan 0.000 0.532 8 G N 0.269 109.084 108.800 0.026 0.000 1.801 8 G HA2 0.174 4.133 3.960 -0.000 0.000 0.203 8 G HA3 0.174 4.133 3.960 -0.000 0.000 0.203 8 G C 0.601 175.476 174.900 -0.043 0.000 2.274 8 G CA 0.172 45.262 45.100 -0.018 0.000 1.481 8 G HN 1.592 nan 8.290 nan 0.000 0.471 9 G N 0.525 109.298 108.800 -0.045 0.000 2.945 9 G HA2 0.562 4.522 3.960 -0.000 0.000 0.248 9 G HA3 0.562 4.522 3.960 -0.000 0.000 0.248 9 G C 0.714 175.585 174.900 -0.047 0.000 1.250 9 G CA 1.655 46.717 45.100 -0.064 0.000 0.886 9 G HN 2.147 nan 8.290 nan 0.000 0.609 10 G N -1.849 106.922 108.800 -0.049 0.000 2.323 10 G HA2 0.425 4.385 3.960 -0.000 0.000 0.291 10 G HA3 0.425 4.385 3.960 -0.000 0.000 0.291 10 G C -1.623 173.255 174.900 -0.038 0.000 1.278 10 G CA -1.002 44.076 45.100 -0.037 0.000 0.860 10 G HN 0.657 nan 8.290 nan 0.000 0.504 11 L N 1.226 122.424 121.223 -0.040 0.000 2.361 11 L HA 0.542 4.882 4.340 -0.000 0.000 0.278 11 L C 0.791 177.625 176.870 -0.060 0.000 1.113 11 L CA -0.707 54.105 54.840 -0.047 0.000 0.849 11 L CB 0.367 42.393 42.059 -0.055 0.000 1.155 11 L HN 0.698 nan 8.230 nan 0.000 0.452 12 V N 1.464 121.343 119.914 -0.058 0.000 2.715 12 V HA 0.621 4.740 4.120 -0.000 0.000 0.310 12 V C -0.011 176.038 176.094 -0.074 0.000 1.054 12 V CA -1.333 60.928 62.300 -0.065 0.000 0.928 12 V CB 1.831 33.621 31.823 -0.054 0.000 1.007 12 V HN 0.578 nan 8.190 nan 0.000 0.437 13 K N 2.288 122.625 120.400 -0.105 0.000 2.249 13 K HA 0.688 5.008 4.320 -0.000 0.000 0.280 13 K C 0.393 176.969 176.600 -0.040 0.000 1.033 13 K CA 0.157 56.369 56.287 -0.125 0.000 0.946 13 K CB 1.370 33.700 32.500 -0.283 0.000 1.005 13 K HN 1.111 nan 8.250 nan 0.000 0.469 14 A N 2.199 125.006 122.820 -0.023 0.000 2.561 14 A HA 0.347 4.667 4.320 -0.000 0.000 0.251 14 A C 1.176 178.780 177.584 0.034 0.000 1.062 14 A CA 1.193 53.236 52.037 0.012 0.000 0.761 14 A CB -0.836 18.171 19.000 0.012 0.000 0.986 14 A HN 0.921 nan 8.150 nan 0.000 0.510 15 G N 2.079 110.906 108.800 0.045 0.000 3.131 15 G HA2 0.146 4.106 3.960 -0.000 0.000 0.198 15 G HA3 0.146 4.106 3.960 -0.000 0.000 0.198 15 G C 1.308 176.243 174.900 0.058 0.000 1.435 15 G CA 0.385 45.523 45.100 0.062 0.000 1.016 15 G HN 2.169 nan 8.290 nan 0.000 0.499 16 G N 0.291 109.128 108.800 0.061 0.000 3.016 16 G HA2 0.314 4.274 3.960 -0.000 0.000 0.701 16 G HA3 0.314 4.274 3.960 -0.000 0.000 0.701 16 G C 0.187 175.090 174.900 0.005 0.000 1.252 16 G CA 1.466 46.592 45.100 0.043 0.000 1.329 16 G HN 1.532 nan 8.290 nan 0.000 0.790 17 S N -1.503 114.184 115.700 -0.022 0.000 2.543 17 S HA 0.574 5.044 4.470 -0.000 0.000 0.271 17 S C -1.542 173.000 174.600 -0.096 0.000 1.148 17 S CA -0.456 57.705 58.200 -0.065 0.000 0.914 17 S CB 1.589 64.763 63.200 -0.042 0.000 1.096 17 S HN 0.927 nan 8.310 nan 0.000 0.471 18 L N 3.333 124.458 121.223 -0.163 0.000 2.591 18 L HA 0.725 5.065 4.340 -0.000 0.000 0.257 18 L C -1.787 174.928 176.870 -0.258 0.000 0.935 18 L CA -0.299 54.430 54.840 -0.185 0.000 0.873 18 L CB 1.967 43.898 42.059 -0.212 0.000 1.397 18 L HN 0.565 nan 8.230 nan 0.000 0.414 19 I N 4.643 125.089 120.570 -0.207 0.000 2.439 19 I HA 0.586 4.756 4.170 -0.000 0.000 0.285 19 I C 0.143 176.159 176.117 -0.169 0.000 1.021 19 I CA -0.654 60.525 61.300 -0.201 0.000 1.091 19 I CB 0.905 38.835 38.000 -0.116 0.000 1.242 19 I HN 0.577 nan 8.210 nan 0.000 0.439 20 L N 3.198 124.269 121.223 -0.252 0.000 2.397 20 L HA 0.856 5.196 4.340 -0.000 0.000 0.266 20 L C 0.439 177.338 176.870 0.048 0.000 1.040 20 L CA -0.600 54.143 54.840 -0.161 0.000 0.800 20 L CB 1.787 43.643 42.059 -0.337 0.000 1.324 20 L HN 0.808 nan 8.230 nan 0.000 0.469 21 S N -0.688 115.105 115.700 0.155 0.000 2.720 21 S HA 0.300 4.770 4.470 -0.000 0.000 0.278 21 S C -1.007 173.712 174.600 0.199 0.000 1.172 21 S CA -0.793 57.490 58.200 0.139 0.000 1.019 21 S CB 1.081 64.244 63.200 -0.062 0.000 1.049 21 S HN 0.649 nan 8.310 nan 0.000 0.483 22 c N 4.002 122.704 118.600 0.169 0.000 2.527 22 c HA 0.859 5.429 4.570 -0.000 0.000 0.396 22 c C 1.033 175.127 174.090 0.008 0.000 1.289 22 c CA 0.709 57.043 56.329 0.008 0.000 2.047 22 c CB -0.666 41.706 42.510 -0.230 0.000 2.568 22 c HN 1.121 nan 8.230 nan 0.000 0.573 23 G N 4.209 112.981 108.800 -0.046 0.000 2.574 23 G HA2 0.709 4.669 3.960 -0.000 0.000 0.299 23 G HA3 0.709 4.669 3.960 -0.000 0.000 0.299 23 G C -1.095 173.642 174.900 -0.271 0.000 1.298 23 G CA -0.369 44.602 45.100 -0.216 0.000 0.952 23 G HN 0.891 nan 8.290 nan 0.000 0.477 24 V N -0.703 118.961 119.914 -0.418 0.000 3.204 24 V HA 0.910 5.030 4.120 -0.000 0.000 0.316 24 V C -0.002 175.866 176.094 -0.377 0.000 1.160 24 V CA -1.066 60.969 62.300 -0.443 0.000 1.044 24 V CB 1.613 32.976 31.823 -0.768 0.000 1.136 24 V HN 0.920 nan 8.190 nan 0.000 0.455 25 S N 0.324 115.814 115.700 -0.349 0.000 2.548 25 S HA 0.623 5.092 4.470 -0.000 0.000 0.276 25 S C -0.393 174.098 174.600 -0.183 0.000 1.129 25 S CA -0.572 57.485 58.200 -0.239 0.000 0.931 25 S CB 1.372 64.504 63.200 -0.113 0.000 1.068 25 S HN 0.937 nan 8.310 nan 0.000 0.480 26 N N -0.399 118.219 118.700 -0.137 0.000 2.994 26 N HA -0.132 4.608 4.740 -0.000 0.000 0.221 26 N C -0.654 174.971 175.510 0.192 0.000 0.900 26 N CA 1.844 54.910 53.050 0.026 0.000 1.008 26 N CB -1.840 36.691 38.487 0.073 0.000 1.053 26 N HN 0.771 nan 8.380 nan 0.000 0.580 27 F N -2.102 117.815 119.950 -0.055 0.000 2.645 27 F HA 0.706 5.232 4.527 -0.000 0.000 0.310 27 F C 0.195 175.974 175.800 -0.036 0.000 1.102 27 F CA -1.433 56.553 58.000 -0.024 0.000 0.952 27 F CB 1.160 40.156 39.000 -0.005 0.000 1.326 27 F HN -0.307 nan 8.300 nan 0.000 0.456 28 R N 0.940 121.491 120.500 0.084 0.000 2.531 28 R HA 0.497 4.837 4.340 -0.000 0.000 0.273 28 R C 0.942 177.347 176.300 0.174 0.000 1.070 28 R CA -0.304 55.790 56.100 -0.009 0.000 1.112 28 R CB 1.250 31.561 30.300 0.019 0.000 1.049 28 R HN 0.708 nan 8.270 nan 0.000 0.508 29 I N 0.626 121.230 120.570 0.055 0.000 2.090 29 I HA -0.310 3.859 4.170 -0.000 0.000 0.236 29 I C 2.485 178.740 176.117 0.230 0.000 1.064 29 I CA 1.664 63.083 61.300 0.198 0.000 1.324 29 I CB -1.513 36.519 38.000 0.052 0.000 1.044 29 I HN 1.030 nan 8.210 nan 0.000 0.399 30 S N 2.505 118.268 115.700 0.105 0.000 2.068 30 S HA -0.478 3.992 4.470 -0.000 0.000 0.498 30 S C 2.156 176.765 174.600 0.015 0.000 0.963 30 S CA 3.126 61.360 58.200 0.057 0.000 3.049 30 S CB -1.822 61.395 63.200 0.029 0.000 2.163 30 S HN 1.375 nan 8.310 nan 0.000 0.541 31 A N 2.848 125.633 122.820 -0.058 0.000 1.984 31 A HA -0.185 4.135 4.320 -0.000 0.000 0.224 31 A C 1.121 178.506 177.584 -0.332 0.000 1.256 31 A CA 2.395 54.287 52.037 -0.241 0.000 0.679 31 A CB -1.705 17.052 19.000 -0.405 0.000 0.829 31 A HN 1.026 nan 8.150 nan 0.000 0.483 32 H N -1.973 117.071 119.070 -0.044 0.000 2.508 32 H HA 0.601 5.156 4.556 -0.001 0.000 0.344 32 H C -0.084 175.195 175.328 -0.083 0.000 1.192 32 H CA -0.065 55.928 56.048 -0.092 0.000 1.290 32 H CB 0.467 30.137 29.762 -0.152 0.000 1.571 32 H HN 0.073 nan 8.280 nan 0.000 0.555 33 T N 2.764 117.329 114.554 0.018 0.000 2.824 33 T HA 0.418 4.768 4.350 -0.000 0.000 0.280 33 T C 0.025 174.654 174.700 -0.117 0.000 0.995 33 T CA -0.903 61.167 62.100 -0.050 0.000 1.009 33 T CB 0.652 69.469 68.868 -0.084 0.000 0.955 33 T HN 0.283 nan 8.240 nan 0.000 0.452 34 M N 2.972 122.502 119.600 -0.117 0.000 2.644 34 M HA 0.530 5.010 4.480 -0.000 0.000 0.316 34 M C -0.223 175.938 176.300 -0.232 0.000 1.200 34 M CA -0.803 54.356 55.300 -0.235 0.000 0.944 34 M CB 1.497 33.955 32.600 -0.237 0.000 1.691 34 M HN 0.523 nan 8.290 nan 0.000 0.471 35 N N 0.188 118.671 118.700 -0.361 0.000 2.277 35 N HA 0.439 5.178 4.740 -0.000 0.000 0.286 35 N C -1.958 173.409 175.510 -0.239 0.000 1.140 35 N CA -0.407 52.555 53.050 -0.147 0.000 0.799 35 N CB 2.023 40.479 38.487 -0.052 0.000 1.596 35 N HN 0.594 nan 8.380 nan 0.000 0.473 36 W N 1.264 122.592 121.300 0.047 0.000 2.469 36 W HA 0.544 5.204 4.660 -0.000 0.000 0.320 36 W C 0.495 177.124 176.519 0.183 0.000 1.086 36 W CA -0.569 56.848 57.345 0.121 0.000 1.211 36 W CB 1.316 30.851 29.460 0.125 0.000 1.298 36 W HN 0.222 nan 8.180 nan 0.000 0.525 37 V N 1.343 121.615 119.914 0.596 0.000 3.158 37 V HA 0.801 4.920 4.120 -0.000 0.000 0.311 37 V C -0.876 175.549 176.094 0.551 0.000 1.181 37 V CA -1.649 60.977 62.300 0.543 0.000 1.054 37 V CB 2.220 34.390 31.823 0.579 0.000 1.085 37 V HN 0.655 nan 8.190 nan 0.000 0.446 38 R N 0.929 121.618 120.500 0.315 0.000 2.651 38 R HA 0.645 4.985 4.340 -0.000 0.000 0.278 38 R C -1.070 175.288 176.300 0.098 0.000 1.010 38 R CA -0.898 55.198 56.100 -0.006 0.000 0.896 38 R CB 2.444 32.419 30.300 -0.542 0.000 1.211 38 R HN 0.792 nan 8.270 nan 0.000 0.456 39 R N 2.050 122.592 120.500 0.070 0.000 2.265 39 R HA 0.251 4.590 4.340 -0.000 0.000 0.319 39 R C 0.779 177.054 176.300 -0.041 0.000 1.006 39 R CA -0.497 55.661 56.100 0.097 0.000 0.880 39 R CB 1.469 31.882 30.300 0.188 0.000 1.077 39 R HN 0.611 nan 8.270 nan 0.000 0.454 40 V N 2.171 122.070 119.914 -0.025 0.000 3.857 40 V HA 0.385 4.505 4.120 -0.000 0.000 0.275 40 V C -2.151 173.941 176.094 -0.003 0.000 0.992 40 V CA -0.976 61.306 62.300 -0.030 0.000 0.998 40 V CB -0.263 31.553 31.823 -0.012 0.000 1.234 40 V HN 0.682 nan 8.190 nan 0.000 0.438 41 P HA 0.636 nan 4.420 nan 0.000 0.292 41 P C 0.371 177.678 177.300 0.011 0.000 1.313 41 P CA 0.362 63.469 63.100 0.012 0.000 0.965 41 P CB 1.767 33.474 31.700 0.012 0.000 1.303 42 G N 0.077 108.884 108.800 0.012 0.000 2.320 42 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.242 42 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.242 42 G C 0.719 175.628 174.900 0.014 0.000 1.033 42 G CA 0.458 45.565 45.100 0.011 0.000 0.620 42 G HN 1.284 nan 8.290 nan 0.000 0.517 43 G N -0.222 108.589 108.800 0.018 0.000 2.212 43 G HA2 0.284 4.243 3.960 -0.000 0.000 0.255 43 G HA3 0.284 4.243 3.960 -0.000 0.000 0.255 43 G C 1.237 176.156 174.900 0.031 0.000 1.062 43 G CA 0.847 45.963 45.100 0.026 0.000 0.815 43 G HN 2.060 nan 8.290 nan 0.000 0.497 44 G N -1.129 107.690 108.800 0.031 0.000 2.616 44 G HA2 0.742 4.701 3.960 -0.000 0.000 0.268 44 G HA3 0.742 4.701 3.960 -0.000 0.000 0.268 44 G C 0.173 175.111 174.900 0.065 0.000 1.213 44 G CA -0.512 44.610 45.100 0.037 0.000 0.926 44 G HN 0.943 nan 8.290 nan 0.000 0.523 45 L N -0.889 120.384 121.223 0.083 0.000 2.330 45 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 45 L C 0.068 177.024 176.870 0.144 0.000 1.013 45 L CA -0.659 54.268 54.840 0.145 0.000 0.816 45 L CB 1.932 44.119 42.059 0.214 0.000 1.287 45 L HN 0.394 nan 8.230 nan 0.000 0.435 46 E N 0.762 121.060 120.200 0.162 0.000 2.176 46 E HA 0.123 4.472 4.350 -0.000 0.000 0.267 46 E C -1.658 175.091 176.600 0.249 0.000 0.893 46 E CA -0.653 55.844 56.400 0.160 0.000 0.761 46 E CB 1.913 31.656 29.700 0.072 0.000 1.133 46 E HN 0.578 nan 8.360 nan 0.000 0.409 47 W N 6.303 127.688 121.300 0.142 0.000 2.659 47 W HA 0.105 4.764 4.660 -0.000 0.000 0.342 47 W C -0.081 176.548 176.519 0.183 0.000 1.287 47 W CA -0.031 57.427 57.345 0.189 0.000 1.460 47 W CB 0.021 29.584 29.460 0.171 0.000 1.503 47 W HN 0.316 nan 8.180 nan 0.000 0.483 48 V N 5.618 125.350 119.914 -0.303 0.000 2.295 48 V HA 0.115 4.234 4.120 -0.000 0.000 0.212 48 V C 1.425 176.975 176.094 -0.907 0.000 1.025 48 V CA 1.636 63.688 62.300 -0.413 0.000 1.060 48 V CB -1.024 30.823 31.823 0.040 0.000 0.674 48 V HN 0.630 nan 8.190 nan 0.000 0.470 49 A N -1.011 121.528 122.820 -0.468 0.000 2.452 49 A HA 0.780 5.099 4.320 -0.000 0.000 0.285 49 A C -0.263 177.226 177.584 -0.159 0.000 1.209 49 A CA 0.251 51.944 52.037 -0.573 0.000 0.940 49 A CB 1.488 20.218 19.000 -0.450 0.000 1.440 49 A HN 0.606 nan 8.150 nan 0.000 0.480 50 S N -1.809 113.896 115.700 0.007 0.000 2.548 50 S HA 0.553 5.023 4.470 -0.000 0.000 0.278 50 S C -1.112 173.556 174.600 0.113 0.000 1.150 50 S CA -0.162 58.182 58.200 0.240 0.000 0.907 50 S CB 0.907 64.440 63.200 0.555 0.000 1.108 50 S HN 1.675 nan 8.310 nan 0.000 0.459 51 I N 2.381 123.003 120.570 0.087 0.000 3.617 51 I HA 0.824 4.994 4.170 -0.000 0.000 0.283 51 I C 0.785 176.944 176.117 0.071 0.000 1.160 51 I CA 0.114 61.469 61.300 0.093 0.000 1.084 51 I CB 1.538 39.596 38.000 0.096 0.000 1.365 51 I HN 1.107 nan 8.210 nan 0.000 0.494 52 T N -0.665 113.874 114.554 -0.025 0.000 2.849 52 T HA 0.334 4.684 4.350 -0.000 0.000 0.284 52 T C 0.664 175.373 174.700 0.014 0.000 1.004 52 T CA 0.611 62.704 62.100 -0.013 0.000 1.021 52 T CB 0.965 69.805 68.868 -0.046 0.000 1.013 52 T HN 1.386 nan 8.240 nan 0.000 0.527 53 S N 0.620 116.334 115.700 0.023 0.000 3.419 53 S HA -0.244 4.226 4.470 -0.000 0.000 0.350 53 S C 0.922 175.560 174.600 0.063 0.000 1.128 53 S CA 1.284 59.506 58.200 0.038 0.000 0.999 53 S CB -1.958 61.258 63.200 0.027 0.000 0.923 53 S HN 1.552 nan 8.310 nan 0.000 0.522 54 S N -1.277 114.468 115.700 0.074 0.000 3.477 54 S HA -0.280 4.190 4.470 -0.000 0.000 0.357 54 S C 1.092 175.769 174.600 0.128 0.000 1.083 54 S CA 1.776 60.035 58.200 0.099 0.000 1.042 54 S CB -1.529 61.728 63.200 0.095 0.000 0.911 54 S HN 1.069 nan 8.310 nan 0.000 0.490 55 T N -2.916 111.728 114.554 0.150 0.000 3.067 55 T HA 0.194 4.544 4.350 -0.000 0.000 0.257 55 T C 0.320 175.237 174.700 0.361 0.000 1.105 55 T CA 0.522 62.754 62.100 0.220 0.000 1.104 55 T CB 0.047 69.048 68.868 0.222 0.000 0.925 55 T HN 0.466 nan 8.240 nan 0.000 0.498 56 Y N 1.842 122.186 120.300 0.073 0.000 2.520 56 Y HA 0.471 5.021 4.550 -0.000 0.000 0.339 56 Y C -0.391 175.576 175.900 0.112 0.000 1.113 56 Y CA -1.873 56.281 58.100 0.090 0.000 1.255 56 Y CB 0.402 38.908 38.460 0.076 0.000 1.099 56 Y HN -0.030 nan 8.280 nan 0.000 0.628 57 R N 1.132 121.787 120.500 0.257 0.000 2.538 57 R HA 0.257 4.597 4.340 -0.000 0.000 0.282 57 R C -0.701 175.771 176.300 0.285 0.000 1.009 57 R CA 0.516 56.752 56.100 0.228 0.000 1.063 57 R CB 0.162 30.648 30.300 0.310 0.000 0.945 57 R HN 0.302 nan 8.270 nan 0.000 0.414 58 D N 0.592 121.125 120.400 0.223 0.000 2.601 58 D HA 0.457 5.097 4.640 -0.000 0.000 0.230 58 D C -1.184 175.277 176.300 0.267 0.000 1.106 58 D CA -0.332 53.903 54.000 0.390 0.000 0.873 58 D CB 1.051 42.129 40.800 0.462 0.000 1.515 58 D HN 0.229 nan 8.370 nan 0.000 0.468 59 Y N -0.393 120.040 120.300 0.221 0.000 2.677 59 Y HA 0.677 5.227 4.550 -0.000 0.000 0.334 59 Y C -0.199 175.617 175.900 -0.140 0.000 1.154 59 Y CA -1.365 56.671 58.100 -0.106 0.000 1.070 59 Y CB 1.265 39.678 38.460 -0.079 0.000 1.294 59 Y HN 0.342 nan 8.280 nan 0.000 0.475 60 A N 0.858 123.571 122.820 -0.179 0.000 2.289 60 A HA 0.376 4.696 4.320 -0.000 0.000 0.298 60 A C 0.532 178.104 177.584 -0.019 0.000 1.208 60 A CA -0.399 51.608 52.037 -0.050 0.000 0.845 60 A CB 0.000 18.912 19.000 -0.146 0.000 1.125 60 A HN 0.864 nan 8.150 nan 0.000 0.517 61 D N 2.762 123.189 120.400 0.045 0.000 2.968 61 D HA -0.322 4.318 4.640 -0.000 0.000 0.215 61 D C 1.757 178.027 176.300 -0.051 0.000 1.086 61 D CA 2.892 56.898 54.000 0.011 0.000 0.891 61 D CB -0.393 40.430 40.800 0.038 0.000 1.019 61 D HN 0.774 nan 8.370 nan 0.000 0.494 62 A N -0.401 122.373 122.820 -0.075 0.000 2.236 62 A HA 0.187 4.507 4.320 -0.000 0.000 0.214 62 A C 1.570 178.996 177.584 -0.264 0.000 1.287 62 A CA 1.065 53.027 52.037 -0.125 0.000 0.909 62 A CB -0.385 18.559 19.000 -0.095 0.000 0.839 62 A HN 0.311 nan 8.150 nan 0.000 0.486 63 V N -5.257 114.479 119.914 -0.296 0.000 3.400 63 V HA 0.301 4.421 4.120 -0.000 0.000 0.281 63 V C 0.396 176.335 176.094 -0.257 0.000 1.617 63 V CA -0.167 61.842 62.300 -0.485 0.000 1.044 63 V CB -0.761 30.569 31.823 -0.822 0.000 0.858 63 V HN 0.256 nan 8.190 nan 0.000 0.425 64 K N 1.876 122.164 120.400 -0.187 0.000 2.430 64 K HA 0.374 4.694 4.320 -0.000 0.000 0.280 64 K C 1.290 177.778 176.600 -0.188 0.000 1.063 64 K CA 1.387 57.532 56.287 -0.236 0.000 1.071 64 K CB -0.010 32.420 32.500 -0.117 0.000 0.899 64 K HN 0.990 nan 8.250 nan 0.000 0.473 65 G N 3.992 112.657 108.800 -0.225 0.000 2.195 65 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 65 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 65 G C 0.841 175.718 174.900 -0.038 0.000 0.990 65 G CA 0.213 45.241 45.100 -0.120 0.000 0.639 65 G HN 0.666 nan 8.290 nan 0.000 0.514 66 R N -1.323 119.198 120.500 0.035 0.000 2.287 66 R HA 0.506 4.846 4.340 -0.000 0.000 0.197 66 R C 0.008 176.477 176.300 0.282 0.000 0.900 66 R CA 0.282 56.490 56.100 0.180 0.000 1.052 66 R CB 0.348 30.819 30.300 0.285 0.000 1.117 66 R HN 0.243 nan 8.270 nan 0.000 0.568 67 F N -0.632 119.267 119.950 -0.085 0.000 2.546 67 F HA 0.511 5.037 4.527 -0.000 0.000 0.320 67 F C -0.202 175.647 175.800 0.081 0.000 1.076 67 F CA -0.923 57.075 58.000 -0.003 0.000 0.928 67 F CB 2.475 41.525 39.000 0.084 0.000 1.189 67 F HN -0.356 nan 8.300 nan 0.000 0.465 68 T N 2.415 117.118 114.554 0.249 0.000 3.011 68 T HA 0.367 4.717 4.350 -0.000 0.000 0.303 68 T C -1.204 173.669 174.700 0.290 0.000 0.997 68 T CA -0.434 61.871 62.100 0.341 0.000 1.007 68 T CB 1.670 70.625 68.868 0.145 0.000 1.017 68 T HN 0.420 nan 8.240 nan 0.000 0.443 69 V N 3.430 123.556 119.914 0.353 0.000 2.732 69 V HA 0.804 4.924 4.120 -0.000 0.000 0.297 69 V C -0.186 176.055 176.094 0.246 0.000 1.060 69 V CA 0.426 62.874 62.300 0.247 0.000 1.038 69 V CB 1.727 33.657 31.823 0.179 0.000 1.003 69 V HN 0.924 nan 8.190 nan 0.000 0.481 70 S N 4.511 120.380 115.700 0.282 0.000 2.537 70 S HA 0.678 5.148 4.470 -0.000 0.000 0.270 70 S C -1.080 173.708 174.600 0.312 0.000 1.142 70 S CA -0.840 57.511 58.200 0.251 0.000 0.870 70 S CB 1.716 65.034 63.200 0.196 0.000 1.112 70 S HN 1.009 nan 8.310 nan 0.000 0.466 71 R N 0.732 121.381 120.500 0.248 0.000 2.807 71 R HA 0.776 5.115 4.340 -0.000 0.000 0.276 71 R C -1.931 174.511 176.300 0.237 0.000 0.979 71 R CA -0.777 55.458 56.100 0.227 0.000 0.928 71 R CB 1.449 31.836 30.300 0.144 0.000 1.191 71 R HN 0.419 nan 8.270 nan 0.000 0.471 72 D N 1.086 121.630 120.400 0.241 0.000 2.378 72 D HA 0.209 4.849 4.640 -0.000 0.000 0.265 72 D C -0.633 175.773 176.300 0.176 0.000 1.229 72 D CA -0.397 53.752 54.000 0.248 0.000 0.914 72 D CB 1.233 42.260 40.800 0.377 0.000 1.140 72 D HN 0.530 nan 8.370 nan 0.000 0.516 73 D N 2.237 122.706 120.400 0.115 0.000 2.087 73 D HA -0.115 4.524 4.640 -0.000 0.000 0.210 73 D C 2.035 178.368 176.300 0.056 0.000 0.973 73 D CA 0.249 54.291 54.000 0.070 0.000 0.882 73 D CB 0.001 40.836 40.800 0.058 0.000 1.019 73 D HN 0.211 nan 8.370 nan 0.000 0.450 74 L N 0.418 121.675 121.223 0.057 0.000 2.486 74 L HA -0.277 4.063 4.340 -0.000 0.000 0.222 74 L C 1.807 178.716 176.870 0.065 0.000 1.121 74 L CA 1.927 56.800 54.840 0.056 0.000 0.856 74 L CB -1.029 41.071 42.059 0.068 0.000 0.924 74 L HN 0.278 nan 8.230 nan 0.000 0.453 75 E N -1.425 118.847 120.200 0.120 0.000 2.465 75 E HA 0.048 4.398 4.350 -0.000 0.000 0.209 75 E C -0.411 176.193 176.600 0.006 0.000 0.951 75 E CA 0.165 56.670 56.400 0.175 0.000 0.997 75 E CB 0.497 30.424 29.700 0.378 0.000 1.025 75 E HN 0.465 nan 8.360 nan 0.000 0.500 76 D N 0.247 120.615 120.400 -0.053 0.000 3.026 76 D HA -0.192 4.447 4.640 -0.000 0.000 0.248 76 D C -0.612 175.360 176.300 -0.546 0.000 1.100 76 D CA 0.741 54.572 54.000 -0.282 0.000 0.855 76 D CB -1.774 38.783 40.800 -0.406 0.000 1.011 76 D HN 0.052 nan 8.370 nan 0.000 0.423 77 F N -1.423 118.467 119.950 -0.101 0.000 2.726 77 F HA 0.711 5.237 4.527 -0.000 0.000 0.324 77 F C 0.175 175.875 175.800 -0.167 0.000 1.140 77 F CA -1.074 56.810 58.000 -0.194 0.000 0.964 77 F CB 1.293 40.084 39.000 -0.349 0.000 1.399 77 F HN -0.136 nan 8.300 nan 0.000 0.491 78 V N 0.518 120.428 119.914 -0.008 0.000 2.789 78 V HA 0.517 4.637 4.120 -0.000 0.000 0.311 78 V C -1.428 174.688 176.094 0.036 0.000 1.073 78 V CA -1.178 61.155 62.300 0.055 0.000 0.921 78 V CB 2.011 33.850 31.823 0.026 0.000 1.009 78 V HN 0.624 nan 8.190 nan 0.000 0.426 79 Y N 3.218 123.710 120.300 0.320 0.000 2.509 79 Y HA 0.776 5.326 4.550 -0.000 0.000 0.341 79 Y C -0.414 175.633 175.900 0.244 0.000 1.038 79 Y CA -1.089 57.176 58.100 0.275 0.000 1.089 79 Y CB 1.862 40.374 38.460 0.088 0.000 1.241 79 Y HN 0.436 nan 8.280 nan 0.000 0.468 80 L N 2.456 123.697 121.223 0.031 0.000 2.343 80 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 80 L C -0.501 176.153 176.870 -0.359 0.000 0.996 80 L CA -0.432 54.187 54.840 -0.369 0.000 0.831 80 L CB 1.335 42.696 42.059 -1.162 0.000 1.232 80 L HN 0.686 nan 8.230 nan 0.000 0.413 81 Q N 3.461 123.118 119.800 -0.238 0.000 2.316 81 Q HA 0.650 4.989 4.340 -0.000 0.000 0.215 81 Q C -0.976 174.719 176.000 -0.508 0.000 1.020 81 Q CA -0.382 55.261 55.803 -0.267 0.000 0.970 81 Q CB 1.530 30.191 28.738 -0.129 0.000 1.187 81 Q HN 0.603 nan 8.270 nan 0.000 0.546 82 M N 0.660 120.302 119.600 0.071 0.000 2.366 82 M HA 0.272 4.752 4.480 -0.000 0.000 0.287 82 M C -1.652 174.697 176.300 0.081 0.000 1.083 82 M CA -0.217 55.143 55.300 0.100 0.000 0.934 82 M CB 2.165 34.795 32.600 0.049 0.000 1.852 82 M HN 0.544 nan 8.290 nan 0.000 0.502 83 R N 0.896 121.452 120.500 0.094 0.000 2.782 83 R HA 0.654 4.994 4.340 -0.000 0.000 0.258 83 R C 0.877 177.216 176.300 0.064 0.000 1.055 83 R CA -0.909 55.228 56.100 0.062 0.000 1.065 83 R CB 1.114 31.440 30.300 0.044 0.000 1.172 83 R HN 0.478 nan 8.270 nan 0.000 0.510 84 V N 1.531 121.472 119.914 0.045 0.000 2.214 84 V HA -0.278 3.841 4.120 -0.000 0.000 0.244 84 V C 1.778 177.905 176.094 0.054 0.000 1.045 84 V CA 2.098 64.424 62.300 0.043 0.000 0.993 84 V CB -0.689 31.151 31.823 0.028 0.000 0.633 84 V HN 0.962 nan 8.190 nan 0.000 0.449 85 E N 0.777 121.002 120.200 0.040 0.000 2.448 85 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 85 E C 0.440 177.074 176.600 0.057 0.000 1.200 85 E CA 1.380 57.801 56.400 0.036 0.000 0.963 85 E CB -0.797 28.914 29.700 0.018 0.000 0.935 85 E HN 0.636 nan 8.360 nan 0.000 0.640 86 D N 0.425 120.890 120.400 0.110 0.000 2.369 86 D HA 0.035 4.674 4.640 -0.000 0.000 0.211 86 D C -0.307 176.137 176.300 0.239 0.000 1.077 86 D CA 0.163 54.292 54.000 0.215 0.000 0.842 86 D CB 0.396 41.384 40.800 0.312 0.000 0.947 86 D HN -0.000 nan 8.370 nan 0.000 0.509 87 T N 1.305 115.935 114.554 0.126 0.000 2.750 87 T HA 0.481 4.831 4.350 -0.000 0.000 0.286 87 T C -0.107 174.629 174.700 0.060 0.000 0.911 87 T CA -0.012 62.159 62.100 0.118 0.000 1.130 87 T CB 0.113 69.024 68.868 0.071 0.000 0.873 87 T HN 0.066 nan 8.240 nan 0.000 0.536 88 A N 3.854 126.733 122.820 0.098 0.000 2.569 88 A HA 0.818 5.137 4.320 -0.000 0.000 0.290 88 A C -0.371 177.175 177.584 -0.063 0.000 1.136 88 A CA -0.660 51.266 52.037 -0.185 0.000 0.710 88 A CB 1.353 19.809 19.000 -0.907 0.000 1.303 88 A HN 0.581 nan 8.150 nan 0.000 0.413 89 I N 0.548 121.023 120.570 -0.159 0.000 2.428 89 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 89 I C -0.858 175.012 176.117 -0.413 0.000 1.019 89 I CA -0.306 60.892 61.300 -0.170 0.000 1.351 89 I CB 0.140 38.014 38.000 -0.209 0.000 1.412 89 I HN 0.573 nan 8.210 nan 0.000 0.513 90 Y N 4.204 124.298 120.300 -0.345 0.000 2.446 90 Y HA 0.731 5.280 4.550 -0.000 0.000 0.345 90 Y C -0.500 175.262 175.900 -0.230 0.000 0.984 90 Y CA -0.905 57.062 58.100 -0.222 0.000 1.058 90 Y CB 1.703 40.156 38.460 -0.012 0.000 1.220 90 Y HN 0.571 nan 8.280 nan 0.000 0.455 91 Y N 0.508 121.139 120.300 0.551 0.000 2.545 91 Y HA 0.634 5.184 4.550 -0.000 0.000 0.348 91 Y C -0.234 175.841 175.900 0.292 0.000 1.002 91 Y CA -1.788 56.573 58.100 0.434 0.000 1.039 91 Y CB 1.151 39.852 38.460 0.401 0.000 1.271 91 Y HN 0.700 nan 8.280 nan 0.000 0.467 92 c N 0.354 118.977 118.600 0.038 0.000 2.391 92 c HA 1.021 5.590 4.570 -0.000 0.000 0.339 92 c C -0.006 173.865 174.090 -0.366 0.000 1.205 92 c CA -0.766 55.252 56.329 -0.518 0.000 1.937 92 c CB 0.395 42.124 42.510 -1.302 0.000 2.341 92 c HN 1.074 nan 8.230 nan 0.000 0.516 93 A N 2.343 124.830 122.820 -0.554 0.000 2.422 93 A HA 0.782 5.101 4.320 -0.000 0.000 0.302 93 A C -0.214 176.945 177.584 -0.709 0.000 1.041 93 A CA -0.631 50.965 52.037 -0.733 0.000 0.708 93 A CB 0.903 19.062 19.000 -1.402 0.000 1.257 93 A HN 1.080 nan 8.150 nan 0.000 0.414 94 R N 0.925 121.092 120.500 -0.555 0.000 2.873 94 R HA 0.122 4.462 4.340 -0.000 0.000 0.267 94 R C 0.704 176.701 176.300 -0.505 0.000 1.009 94 R CA 0.757 56.559 56.100 -0.496 0.000 1.152 94 R CB 0.361 30.327 30.300 -0.557 0.000 1.047 94 R HN 0.701 nan 8.270 nan 0.000 0.470 95 K N -0.011 120.211 120.400 -0.297 0.000 2.360 95 K HA 0.206 4.526 4.320 -0.000 0.000 0.196 95 K C -0.012 176.551 176.600 -0.062 0.000 1.049 95 K CA 0.596 56.753 56.287 -0.217 0.000 1.049 95 K CB 1.048 33.424 32.500 -0.208 0.000 0.881 95 K HN 0.773 nan 8.250 nan 0.000 0.542 96 G N -0.373 108.453 108.800 0.042 0.000 2.634 96 G HA2 0.053 4.013 3.960 -0.000 0.000 0.309 96 G HA3 0.053 4.013 3.960 -0.000 0.000 0.309 96 G C -1.422 173.484 174.900 0.010 0.000 1.299 96 G CA -0.464 44.650 45.100 0.023 0.000 0.798 96 G HN -0.107 nan 8.290 nan 0.000 0.490 97 S N 0.268 115.969 115.700 0.001 0.000 3.940 97 S HA 0.486 4.956 4.470 -0.000 0.000 0.210 97 S C 0.362 174.954 174.600 -0.014 0.000 1.419 97 S CA 0.799 58.996 58.200 -0.005 0.000 0.912 97 S CB -1.297 61.903 63.200 0.000 0.000 1.489 97 S HN 0.796 nan 8.310 nan 0.000 0.469 98 D N 1.467 121.859 120.400 -0.014 0.000 4.620 98 D HA -0.221 4.419 4.640 -0.000 0.000 0.139 98 D C 0.559 176.846 176.300 -0.021 0.000 0.782 98 D CA 0.855 54.846 54.000 -0.016 0.000 0.996 98 D CB -0.779 40.014 40.800 -0.013 0.000 0.622 98 D HN 0.507 nan 8.370 nan 0.000 0.607 99 R N 0.024 120.513 120.500 -0.018 0.000 2.369 99 R HA 0.086 4.426 4.340 -0.000 0.000 0.200 99 R C 0.266 176.549 176.300 -0.028 0.000 1.046 99 R CA 0.228 56.316 56.100 -0.021 0.000 1.057 99 R CB -0.518 29.773 30.300 -0.015 0.000 0.888 99 R HN 0.185 nan 8.270 nan 0.000 0.474 100 F N 2.798 122.751 119.950 0.005 0.000 2.636 100 F HA -0.046 4.481 4.527 -0.001 0.000 0.338 100 F C 1.171 177.030 175.800 0.098 0.000 1.305 100 F CA -0.696 57.275 58.000 -0.049 0.000 1.138 100 F CB -0.702 38.254 39.000 -0.074 0.000 1.579 100 F HN 0.239 nan 8.300 nan 0.000 0.679 101 D N 1.000 121.481 120.400 0.135 0.000 2.182 101 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 101 D C 0.535 176.909 176.300 0.122 0.000 0.986 101 D CA 1.148 55.203 54.000 0.092 0.000 0.847 101 D CB 0.121 40.909 40.800 -0.019 0.000 0.942 101 D HN 0.325 nan 8.370 nan 0.000 0.467 102 A N -0.986 121.866 122.820 0.054 0.000 2.398 102 A HA 0.546 4.866 4.320 -0.000 0.000 0.301 102 A C -1.704 175.971 177.584 0.152 0.000 1.041 102 A CA -0.900 51.194 52.037 0.095 0.000 0.711 102 A CB 1.112 20.045 19.000 -0.111 0.000 1.240 102 A HN 0.127 nan 8.150 nan 0.000 0.420 103 W N 1.117 122.398 121.300 -0.032 0.000 2.799 103 W HA 0.651 5.311 4.660 -0.001 0.000 0.349 103 W C 0.699 177.221 176.519 0.005 0.000 1.100 103 W CA -0.239 57.090 57.345 -0.026 0.000 1.174 103 W CB 1.554 30.974 29.460 -0.066 0.000 1.427 103 W HN 1.008 nan 8.180 nan 0.000 0.547 104 G N 0.794 109.752 108.800 0.263 0.000 2.563 104 G HA2 0.426 4.386 3.960 -0.000 0.000 0.283 104 G HA3 0.426 4.386 3.960 -0.000 0.000 0.283 104 G C -2.163 172.924 174.900 0.312 0.000 1.309 104 G CA -0.956 44.278 45.100 0.224 0.000 1.022 104 G HN 0.287 nan 8.290 nan 0.000 0.501 105 P HA 0.201 nan 4.420 nan 0.000 0.261 105 P C 0.792 178.312 177.300 0.368 0.000 1.268 105 P CA 0.630 63.887 63.100 0.261 0.000 0.833 105 P CB 0.477 32.278 31.700 0.168 0.000 1.231 106 G N -0.215 108.889 108.800 0.508 0.000 2.967 106 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.684 106 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.684 106 G C -0.319 174.662 174.900 0.135 0.000 1.596 106 G CA -0.212 45.062 45.100 0.291 0.000 1.102 106 G HN 0.341 nan 8.290 nan 0.000 0.596 107 T N -0.531 114.075 114.554 0.086 0.000 2.950 107 T HA 0.656 5.006 4.350 -0.000 0.000 0.288 107 T C 0.315 175.053 174.700 0.063 0.000 1.035 107 T CA 0.039 62.180 62.100 0.070 0.000 1.028 107 T CB 1.327 70.245 68.868 0.084 0.000 1.109 107 T HN 1.500 nan 8.240 nan 0.000 0.514 108 V N 3.101 123.053 119.914 0.063 0.000 2.333 108 V HA 0.604 4.724 4.120 -0.000 0.000 0.274 108 V C -0.205 175.933 176.094 0.074 0.000 1.028 108 V CA -0.763 61.582 62.300 0.075 0.000 0.851 108 V CB 0.782 32.631 31.823 0.044 0.000 1.000 108 V HN 0.625 nan 8.190 nan 0.000 0.456 109 V N 4.762 124.761 119.914 0.141 0.000 2.448 109 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 109 V C 0.155 176.308 176.094 0.099 0.000 1.025 109 V CA -0.154 62.189 62.300 0.071 0.000 0.859 109 V CB 2.270 34.081 31.823 -0.019 0.000 0.988 109 V HN 1.069 nan 8.190 nan 0.000 0.431 110 T N 1.643 116.217 114.554 0.033 0.000 3.078 110 T HA 0.530 4.880 4.350 -0.000 0.000 0.328 110 T C -0.823 173.879 174.700 0.003 0.000 0.987 110 T CA -0.594 61.524 62.100 0.031 0.000 1.049 110 T CB 1.007 69.891 68.868 0.027 0.000 1.011 110 T HN 0.213 nan 8.240 nan 0.000 0.463 111 V N 3.165 123.089 119.914 0.016 0.000 2.432 111 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 111 V C 1.641 177.730 176.094 -0.008 0.000 1.046 111 V CA -0.305 61.997 62.300 0.004 0.000 0.945 111 V CB 0.762 32.605 31.823 0.033 0.000 0.992 111 V HN 1.082 nan 8.190 nan 0.000 0.471 112 S N 6.099 121.778 115.700 -0.035 0.000 2.792 112 S HA -0.001 4.469 4.470 -0.000 0.000 0.372 112 S C -1.156 173.432 174.600 -0.020 0.000 1.449 112 S CA 1.845 60.020 58.200 -0.043 0.000 2.377 112 S CB -0.136 63.017 63.200 -0.078 0.000 0.838 112 S HN 0.851 nan 8.310 nan 0.000 0.331 113 P HA 0.375 nan 4.420 nan 0.000 0.521 113 P C -0.447 176.850 177.300 -0.005 0.000 1.176 113 P CA 0.266 63.362 63.100 -0.007 0.000 2.333 113 P CB 0.088 31.789 31.700 0.001 0.000 1.291 114 A N 1.506 124.317 122.820 -0.016 0.000 2.325 114 A HA 0.392 4.712 4.320 -0.000 0.000 0.283 114 A C 1.221 178.796 177.584 -0.015 0.000 1.211 114 A CA 1.688 53.717 52.037 -0.013 0.000 0.850 114 A CB -0.381 18.600 19.000 -0.032 0.000 1.122 114 A HN 0.313 nan 8.150 nan 0.000 0.515 115 S N -4.297 111.406 115.700 0.005 0.000 1.936 115 S HA 0.112 4.581 4.470 -0.000 0.000 0.184 115 S C 0.228 174.929 174.600 0.169 0.000 0.757 115 S CA 0.644 58.868 58.200 0.041 0.000 1.740 115 S CB -0.636 62.604 63.200 0.067 0.000 1.156 115 S HN 1.090 nan 8.310 nan 0.000 0.474 116 T N 1.486 116.136 114.554 0.160 0.000 2.916 116 T HA 0.784 5.134 4.350 -0.000 0.000 0.292 116 T C -2.075 172.772 174.700 0.244 0.000 1.064 116 T CA -0.434 61.826 62.100 0.267 0.000 1.011 116 T CB 2.078 71.043 68.868 0.162 0.000 1.152 116 T HN 0.538 nan 8.240 nan 0.000 0.510 117 K N 0.841 121.457 120.400 0.359 0.000 2.582 117 K HA 0.552 4.872 4.320 -0.000 0.000 0.259 117 K C -0.296 176.539 176.600 0.390 0.000 0.973 117 K CA -0.597 55.855 56.287 0.276 0.000 0.880 117 K CB 0.835 33.454 32.500 0.199 0.000 1.310 117 K HN 0.763 nan 8.250 nan 0.000 0.443 118 G N 3.495 112.483 108.800 0.314 0.000 2.606 118 G HA2 0.422 4.381 3.960 -0.000 0.000 0.252 118 G HA3 0.422 4.381 3.960 -0.000 0.000 0.252 118 G C -2.425 172.621 174.900 0.243 0.000 1.206 118 G CA -1.205 44.106 45.100 0.352 0.000 0.861 118 G HN 0.440 nan 8.290 nan 0.000 0.561 119 P HA 0.218 nan 4.420 nan 0.000 0.274 119 P C 0.186 177.534 177.300 0.080 0.000 1.256 119 P CA -0.397 62.789 63.100 0.143 0.000 0.795 119 P CB 1.094 32.789 31.700 -0.008 0.000 1.038 120 S N -1.687 114.066 115.700 0.089 0.000 2.588 120 S HA 0.164 4.634 4.470 -0.000 0.000 0.245 120 S C 0.317 174.741 174.600 -0.293 0.000 1.021 120 S CA -0.591 57.587 58.200 -0.037 0.000 1.006 120 S CB -0.841 62.395 63.200 0.060 0.000 0.830 120 S HN 0.218 nan 8.310 nan 0.000 0.468 121 V N 2.459 122.259 119.914 -0.190 0.000 3.057 121 V HA -0.209 3.911 4.120 -0.000 0.000 0.258 121 V C -0.269 175.438 176.094 -0.645 0.000 1.720 121 V CA 1.335 63.489 62.300 -0.242 0.000 1.609 121 V CB -0.674 31.050 31.823 -0.164 0.000 0.869 121 V HN 0.552 nan 8.190 nan 0.000 0.499 122 F N 4.742 124.723 119.950 0.051 0.000 2.629 122 F HA 0.577 5.103 4.527 -0.000 0.000 0.316 122 F C -2.270 173.575 175.800 0.075 0.000 1.081 122 F CA -2.340 55.693 58.000 0.055 0.000 0.954 122 F CB 2.076 41.107 39.000 0.051 0.000 1.337 122 F HN 0.275 nan 8.300 nan 0.000 0.474 123 P HA 0.227 nan 4.420 nan 0.000 0.281 123 P C -0.960 176.446 177.300 0.175 0.000 1.286 123 P CA -0.054 63.171 63.100 0.207 0.000 0.772 123 P CB 0.537 32.334 31.700 0.162 0.000 0.862 124 L N 3.056 124.380 121.223 0.169 0.000 2.485 124 L HA 0.341 4.680 4.340 -0.000 0.000 0.279 124 L C 1.132 178.051 176.870 0.082 0.000 1.124 124 L CA -0.307 54.599 54.840 0.111 0.000 0.888 124 L CB -0.134 41.990 42.059 0.107 0.000 1.217 124 L HN 0.341 nan 8.230 nan 0.000 0.464 125 A N 6.429 129.286 122.820 0.061 0.000 2.327 125 A HA 0.545 4.865 4.320 -0.000 0.000 0.283 125 A C -1.158 176.433 177.584 0.011 0.000 1.127 125 A CA -1.305 50.758 52.037 0.044 0.000 0.810 125 A CB 0.327 19.355 19.000 0.048 0.000 1.066 125 A HN 0.615 nan 8.150 nan 0.000 0.492 126 P HA -0.088 nan 4.420 nan 0.000 0.218 126 P C 0.673 177.962 177.300 -0.017 0.000 1.149 126 P CA 0.975 64.053 63.100 -0.038 0.000 0.817 126 P CB -0.086 31.583 31.700 -0.052 0.000 0.785 127 S N -0.777 114.922 115.700 -0.000 0.000 2.642 127 S HA -0.201 4.268 4.470 -0.000 0.000 0.633 127 S C 1.162 175.762 174.600 -0.001 0.000 3.270 127 S CA 2.341 60.544 58.200 0.005 0.000 3.467 127 S CB -0.945 62.261 63.200 0.008 0.000 0.332 127 S HN 0.693 nan 8.310 nan 0.000 1.784 128 S N -2.322 113.379 115.700 0.002 0.000 1.670 128 S HA -0.246 4.223 4.470 -0.000 0.000 0.245 128 S C 0.743 175.344 174.600 0.002 0.000 0.926 128 S CA 1.489 59.689 58.200 0.000 0.000 1.287 128 S CB -1.487 61.711 63.200 -0.004 0.000 1.553 128 S HN 1.102 nan 8.310 nan 0.000 0.527 129 K N 0.768 121.170 120.400 0.003 0.000 2.075 129 K HA -0.279 4.041 4.320 -0.000 0.000 0.144 129 K C 0.674 177.275 176.600 0.003 0.000 1.038 129 K CA 1.987 58.277 56.287 0.005 0.000 0.321 129 K CB -1.988 30.516 32.500 0.007 0.000 0.709 129 K HN 1.378 nan 8.250 nan 0.000 0.762 134 S N -0.400 115.297 115.700 -0.005 0.000 3.896 134 S HA -0.024 4.446 4.470 -0.000 0.000 0.589 134 S C 0.978 175.574 174.600 -0.007 0.000 0.691 134 S CA 0.239 58.435 58.200 -0.006 0.000 1.396 134 S CB -1.720 61.475 63.200 -0.008 0.000 0.831 134 S HN 2.378 nan 8.310 nan 0.000 0.800 135 G N 1.575 110.373 108.800 -0.004 0.000 2.809 135 G HA2 0.427 4.387 3.960 -0.000 0.000 0.260 135 G HA3 0.427 4.387 3.960 -0.000 0.000 0.260 135 G C 0.995 175.893 174.900 -0.004 0.000 0.734 135 G CA 0.203 45.302 45.100 -0.003 0.000 2.020 135 G HN 1.719 nan 8.290 nan 0.000 0.578 136 G N -0.707 108.088 108.800 -0.008 0.000 3.320 136 G HA2 0.303 4.263 3.960 -0.000 0.000 0.180 136 G HA3 0.303 4.263 3.960 -0.000 0.000 0.180 136 G C 0.127 175.016 174.900 -0.018 0.000 1.267 136 G CA 0.445 45.538 45.100 -0.011 0.000 0.822 136 G HN 0.496 nan 8.290 nan 0.000 0.681 137 T N 0.531 115.071 114.554 -0.023 0.000 2.916 137 T HA 0.757 5.106 4.350 -0.000 0.000 0.292 137 T C 0.405 175.075 174.700 -0.049 0.000 1.055 137 T CA 0.160 62.238 62.100 -0.037 0.000 1.009 137 T CB 2.124 70.972 68.868 -0.034 0.000 1.118 137 T HN 0.584 nan 8.240 nan 0.000 0.497 138 A N 1.041 123.815 122.820 -0.077 0.000 3.515 138 A HA 1.001 5.320 4.320 -0.000 0.000 0.195 138 A C 0.246 177.768 177.584 -0.104 0.000 1.726 138 A CA 0.016 51.989 52.037 -0.106 0.000 1.882 138 A CB -0.490 18.407 19.000 -0.173 0.000 1.472 138 A HN 2.293 nan 8.150 nan 0.000 0.476 139 A N -2.015 120.711 122.820 -0.156 0.000 2.434 139 A HA 0.494 4.814 4.320 -0.000 0.000 0.686 139 A C -0.747 176.753 177.584 -0.139 0.000 0.138 139 A CA 0.014 51.969 52.037 -0.137 0.000 0.026 139 A CB -1.849 17.113 19.000 -0.063 0.000 3.972 139 A HN 2.545 nan 8.150 nan 0.000 0.548 140 L N -1.151 119.969 121.223 -0.171 0.000 3.002 140 L HA 1.030 5.370 4.340 -0.000 0.000 0.267 140 L C 0.056 176.839 176.870 -0.144 0.000 0.997 140 L CA 0.124 54.890 54.840 -0.123 0.000 0.961 140 L CB 0.945 42.910 42.059 -0.157 0.000 1.502 140 L HN 2.572 nan 8.230 nan 0.000 0.408 141 G N -0.955 107.877 108.800 0.054 0.000 2.451 141 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 141 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 141 G C -1.749 173.426 174.900 0.460 0.000 1.427 141 G CA -0.434 44.834 45.100 0.279 0.000 0.792 141 G HN 0.834 nan 8.290 nan 0.000 0.498 142 c N -0.159 118.786 118.600 0.575 0.000 2.405 142 c HA 0.634 5.204 4.570 -0.000 0.000 0.365 142 c C 0.242 174.484 174.090 0.254 0.000 1.233 142 c CA -0.335 56.173 56.329 0.298 0.000 2.230 142 c CB 0.668 43.232 42.510 0.090 0.000 2.443 142 c HN 0.672 nan 8.230 nan 0.000 0.556 143 L N 5.146 126.514 121.223 0.241 0.000 2.287 143 L HA 0.421 4.761 4.340 -0.000 0.000 0.280 143 L C -0.108 176.908 176.870 0.242 0.000 1.055 143 L CA 0.193 55.180 54.840 0.245 0.000 0.863 143 L CB 0.506 42.718 42.059 0.254 0.000 1.245 143 L HN 0.538 nan 8.230 nan 0.000 0.432 144 V N 4.572 124.598 119.914 0.186 0.000 2.071 144 V HA 0.183 4.302 4.120 -0.000 0.000 0.254 144 V C 0.610 176.871 176.094 0.278 0.000 1.456 144 V CA -0.477 61.924 62.300 0.169 0.000 1.383 144 V CB -0.950 30.924 31.823 0.087 0.000 1.433 144 V HN 0.775 nan 8.190 nan 0.000 0.499 145 K N 3.367 123.935 120.400 0.281 0.000 2.268 145 K HA 0.385 4.704 4.320 -0.000 0.000 0.276 145 K C -0.431 176.323 176.600 0.256 0.000 1.080 145 K CA -0.198 56.238 56.287 0.247 0.000 0.910 145 K CB 0.394 33.020 32.500 0.210 0.000 1.163 145 K HN 0.497 nan 8.250 nan 0.000 0.465 146 D N 3.066 123.621 120.400 0.258 0.000 3.521 146 D HA -0.068 4.572 4.640 -0.000 0.000 0.092 146 D C -1.504 174.881 176.300 0.142 0.000 0.548 146 D CA 0.196 54.266 54.000 0.116 0.000 0.988 146 D CB -0.986 39.887 40.800 0.122 0.000 1.147 146 D HN 0.567 nan 8.370 nan 0.000 0.430 147 Y N -1.121 119.220 120.300 0.069 0.000 2.753 147 Y HA 0.877 5.427 4.550 -0.000 0.000 0.324 147 Y C -0.986 175.037 175.900 0.204 0.000 1.147 147 Y CA -1.465 56.659 58.100 0.039 0.000 1.173 147 Y CB 1.115 39.398 38.460 -0.295 0.000 1.361 147 Y HN -0.074 nan 8.280 nan 0.000 0.545 148 F N 0.529 120.632 119.950 0.255 0.000 2.665 148 F HA 0.667 5.193 4.527 -0.000 0.000 0.308 148 F C -2.923 173.146 175.800 0.449 0.000 1.112 148 F CA -2.294 55.872 58.000 0.277 0.000 0.972 148 F CB 2.269 41.354 39.000 0.142 0.000 1.295 148 F HN 0.323 nan 8.300 nan 0.000 0.440 149 P HA 0.256 nan 4.420 nan 0.000 0.341 149 P C -1.081 176.207 177.300 -0.020 0.000 1.332 149 P CA -0.229 62.565 63.100 -0.511 0.000 0.769 149 P CB 0.547 32.023 31.700 -0.374 0.000 1.726 150 E N -0.092 119.968 120.200 -0.234 0.000 2.280 150 E HA 0.415 4.765 4.350 -0.000 0.000 0.264 150 E C -2.092 174.497 176.600 -0.017 0.000 1.064 150 E CA -1.403 54.899 56.400 -0.162 0.000 0.900 150 E CB 0.035 29.447 29.700 -0.481 0.000 1.123 150 E HN 0.373 nan 8.360 nan 0.000 0.418 151 P HA 0.185 nan 4.420 nan 0.000 0.313 151 P C -0.866 176.431 177.300 -0.005 0.000 1.480 151 P CA -0.723 62.372 63.100 -0.009 0.000 1.132 151 P CB 1.383 33.054 31.700 -0.048 0.000 1.346 152 V N 3.089 122.836 119.914 -0.278 0.000 2.584 152 V HA 0.047 4.167 4.120 -0.000 0.000 0.303 152 V C 0.797 176.805 176.094 -0.144 0.000 1.035 152 V CA 1.180 63.296 62.300 -0.307 0.000 1.172 152 V CB -0.043 31.419 31.823 -0.601 0.000 0.896 152 V HN 0.847 nan 8.190 nan 0.000 0.486 153 T N 4.155 118.649 114.554 -0.100 0.000 2.875 153 T HA 0.728 5.077 4.350 -0.000 0.000 0.284 153 T C -0.386 174.254 174.700 -0.100 0.000 0.995 153 T CA -0.727 61.326 62.100 -0.078 0.000 1.060 153 T CB 1.808 70.640 68.868 -0.059 0.000 0.967 153 T HN 0.342 nan 8.240 nan 0.000 0.476 163 S N -0.556 115.172 115.700 0.046 0.000 3.635 163 S HA -0.101 4.369 4.470 -0.000 0.000 0.328 163 S C 1.294 175.903 174.600 0.015 0.000 1.135 163 S CA 1.691 59.895 58.200 0.007 0.000 0.942 163 S CB -1.495 61.702 63.200 -0.006 0.000 0.930 163 S HN 1.157 nan 8.310 nan 0.000 0.512 164 G N -0.571 108.253 108.800 0.041 0.000 2.238 164 G HA2 0.037 3.997 3.960 -0.000 0.000 0.217 164 G HA3 0.037 3.997 3.960 -0.000 0.000 0.217 164 G C 0.723 175.650 174.900 0.044 0.000 0.996 164 G CA 0.852 45.975 45.100 0.039 0.000 0.632 164 G HN 1.739 nan 8.290 nan 0.000 0.503 165 A N 0.711 123.559 122.820 0.047 0.000 3.302 165 A HA 0.427 4.747 4.320 -0.000 0.000 0.260 165 A C 1.411 179.036 177.584 0.067 0.000 0.660 165 A CA 1.226 53.291 52.037 0.046 0.000 1.408 165 A CB -0.767 18.257 19.000 0.040 0.000 0.914 165 A HN 1.808 nan 8.150 nan 0.000 0.507 166 L N -0.362 120.908 121.223 0.077 0.000 4.468 166 L HA -0.195 4.145 4.340 -0.000 0.000 0.552 166 L C 1.257 178.174 176.870 0.079 0.000 0.901 166 L CA 2.007 56.900 54.840 0.088 0.000 0.566 166 L CB -1.083 41.078 42.059 0.170 0.000 0.683 166 L HN 0.965 nan 8.230 nan 0.000 1.080 167 T N -2.281 112.289 114.554 0.027 0.000 3.098 167 T HA 0.077 4.427 4.350 -0.000 0.000 0.256 167 T C 0.805 175.479 174.700 -0.042 0.000 0.921 167 T CA 0.387 62.493 62.100 0.011 0.000 0.916 167 T CB 0.133 69.011 68.868 0.016 0.000 1.246 167 T HN 0.588 nan 8.240 nan 0.000 0.511 168 S N 1.560 117.235 115.700 -0.041 0.000 3.900 168 S HA 0.577 5.046 4.470 -0.000 0.000 0.248 168 S C 0.557 175.095 174.600 -0.103 0.000 1.310 168 S CA 0.367 58.533 58.200 -0.057 0.000 0.915 168 S CB -1.143 62.037 63.200 -0.033 0.000 1.588 168 S HN 1.203 nan 8.310 nan 0.000 0.472 172 H N 0.723 119.674 119.070 -0.198 0.000 2.865 172 H HA 0.563 5.118 4.556 -0.000 0.000 0.362 172 H C -0.963 174.199 175.328 -0.276 0.000 1.114 172 H CA -0.515 55.346 56.048 -0.311 0.000 1.208 172 H CB 2.308 31.700 29.762 -0.617 0.000 1.727 172 H HN 0.635 nan 8.280 nan 0.000 0.534 173 T N 3.416 117.947 114.554 -0.039 0.000 2.749 173 T HA 0.390 4.740 4.350 -0.000 0.000 0.287 173 T C 0.373 175.071 174.700 -0.002 0.000 0.970 173 T CA -0.571 61.554 62.100 0.041 0.000 0.980 173 T CB 0.380 69.305 68.868 0.094 0.000 0.924 173 T HN 0.145 nan 8.240 nan 0.000 0.456 174 F N 3.272 123.284 119.950 0.103 0.000 2.375 174 F HA 0.413 4.939 4.527 -0.000 0.000 0.313 174 F C -1.466 174.364 175.800 0.051 0.000 1.176 174 F CA -2.263 55.774 58.000 0.061 0.000 1.142 174 F CB 0.029 39.058 39.000 0.049 0.000 1.275 174 F HN 0.338 nan 8.300 nan 0.000 0.544 175 P HA 0.136 nan 4.420 nan 0.000 0.268 175 P C -0.821 176.563 177.300 0.139 0.000 1.204 175 P CA -0.296 62.884 63.100 0.134 0.000 0.768 175 P CB 0.416 32.171 31.700 0.093 0.000 0.842 176 A N 3.084 125.965 122.820 0.101 0.000 2.583 176 A HA 0.199 4.519 4.320 -0.000 0.000 0.231 176 A C 0.243 177.895 177.584 0.113 0.000 1.065 176 A CA 0.285 52.386 52.037 0.107 0.000 0.760 176 A CB -0.196 18.809 19.000 0.008 0.000 1.001 176 A HN 0.421 nan 8.150 nan 0.000 0.509 177 V N 1.629 121.635 119.914 0.153 0.000 3.001 177 V HA 0.507 4.627 4.120 -0.000 0.000 0.314 177 V C -0.785 175.418 176.094 0.181 0.000 1.099 177 V CA -0.703 61.677 62.300 0.134 0.000 0.989 177 V CB 1.903 33.767 31.823 0.069 0.000 1.040 177 V HN 0.868 nan 8.190 nan 0.000 0.434 178 L N 3.413 124.696 121.223 0.099 0.000 2.298 178 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 178 L C -0.073 176.750 176.870 -0.078 0.000 1.013 178 L CA 0.160 54.971 54.840 -0.049 0.000 0.824 178 L CB 1.336 43.353 42.059 -0.070 0.000 1.221 178 L HN 0.765 nan 8.230 nan 0.000 0.418 179 Q N 2.591 122.320 119.800 -0.119 0.000 2.221 179 Q HA 0.552 4.892 4.340 -0.000 0.000 0.242 179 Q C 0.454 176.403 176.000 -0.084 0.000 0.940 179 Q CA -0.876 54.879 55.803 -0.079 0.000 0.896 179 Q CB 0.677 29.375 28.738 -0.065 0.000 1.226 179 Q HN 0.748 nan 8.270 nan 0.000 0.463 183 G N 0.981 109.706 108.800 -0.125 0.000 2.192 183 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.193 183 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.193 183 G C -0.444 174.351 174.900 -0.174 0.000 0.999 183 G CA -0.083 44.934 45.100 -0.138 0.000 0.659 183 G HN 0.581 nan 8.290 nan 0.000 0.503 184 L N 1.277 122.391 121.223 -0.182 0.000 2.309 184 L HA 0.732 5.071 4.340 -0.000 0.000 0.282 184 L C 0.811 177.467 176.870 -0.356 0.000 1.036 184 L CA -1.191 53.551 54.840 -0.164 0.000 0.806 184 L CB 0.611 42.630 42.059 -0.068 0.000 1.220 184 L HN 0.141 nan 8.230 nan 0.000 0.429 185 Y N 0.883 120.938 120.300 -0.409 0.000 2.183 185 Y HA 0.486 5.035 4.550 -0.000 0.000 0.380 185 Y C 0.947 176.499 175.900 -0.580 0.000 1.308 185 Y CA 0.206 57.913 58.100 -0.656 0.000 1.813 185 Y CB 0.636 38.452 38.460 -1.073 0.000 1.584 185 Y HN 0.628 nan 8.280 nan 0.000 0.665 186 S N 0.141 115.787 115.700 -0.090 0.000 2.754 186 S HA 0.502 4.972 4.470 -0.000 0.000 0.302 186 S C -2.015 172.707 174.600 0.204 0.000 0.922 186 S CA -0.593 57.690 58.200 0.138 0.000 0.822 186 S CB -0.479 62.766 63.200 0.074 0.000 1.020 186 S HN 0.999 nan 8.310 nan 0.000 0.475 187 L N 1.028 122.403 121.223 0.253 0.000 2.963 187 L HA 1.038 5.378 4.340 -0.000 0.000 0.273 187 L C -1.393 175.608 176.870 0.217 0.000 1.078 187 L CA -0.464 54.507 54.840 0.218 0.000 0.970 187 L CB 1.220 43.418 42.059 0.232 0.000 1.564 187 L HN 0.790 nan 8.230 nan 0.000 0.381 188 S N -0.601 115.252 115.700 0.254 0.000 2.652 188 S HA 0.625 5.095 4.470 -0.000 0.000 0.273 188 S C -0.876 173.957 174.600 0.390 0.000 1.172 188 S CA -0.427 57.944 58.200 0.284 0.000 1.009 188 S CB 0.986 64.323 63.200 0.229 0.000 1.094 188 S HN 0.893 nan 8.310 nan 0.000 0.471 189 S N 1.906 117.823 115.700 0.361 0.000 2.586 189 S HA 0.799 5.268 4.470 -0.000 0.000 0.274 189 S C 0.231 175.072 174.600 0.403 0.000 1.281 189 S CA -0.284 58.166 58.200 0.416 0.000 1.035 189 S CB 0.533 64.046 63.200 0.522 0.000 0.962 189 S HN 1.286 nan 8.310 nan 0.000 0.512 190 V N 1.864 121.907 119.914 0.216 0.000 3.119 190 V HA 1.020 5.139 4.120 -0.000 0.000 0.311 190 V C -0.658 175.281 176.094 -0.259 0.000 1.259 190 V CA -0.655 61.663 62.300 0.030 0.000 1.067 190 V CB 1.454 33.362 31.823 0.142 0.000 1.123 190 V HN 0.841 nan 8.190 nan 0.000 0.463 191 V N 0.447 120.145 119.914 -0.360 0.000 2.963 191 V HA 0.568 4.688 4.120 -0.000 0.000 0.272 191 V C -0.604 175.282 176.094 -0.346 0.000 1.559 191 V CA 0.483 62.523 62.300 -0.433 0.000 0.959 191 V CB 2.332 33.767 31.823 -0.646 0.000 1.202 191 V HN 1.555 nan 8.190 nan 0.000 0.447 192 T N 4.028 118.425 114.554 -0.261 0.000 2.744 192 T HA 0.696 5.045 4.350 -0.000 0.000 0.291 192 T C 0.195 174.781 174.700 -0.190 0.000 0.957 192 T CA 0.078 62.063 62.100 -0.192 0.000 1.002 192 T CB 1.316 70.111 68.868 -0.122 0.000 0.919 192 T HN 1.447 nan 8.240 nan 0.000 0.468 193 V N 0.490 120.286 119.914 -0.195 0.000 3.859 193 V HA 0.741 4.861 4.120 -0.000 0.000 0.277 193 V C -2.622 173.429 176.094 -0.071 0.000 1.173 193 V CA -2.449 59.768 62.300 -0.138 0.000 0.872 193 V CB 0.507 32.214 31.823 -0.194 0.000 1.240 193 V HN 0.647 nan 8.190 nan 0.000 0.437 194 P HA 0.316 nan 4.420 nan 0.000 0.205 194 P C 0.783 178.078 177.300 -0.007 0.000 1.858 194 P CA 0.389 63.481 63.100 -0.014 0.000 0.998 194 P CB 0.286 31.989 31.700 0.006 0.000 1.875 195 S N 0.102 115.783 115.700 -0.031 0.000 2.641 195 S HA -0.362 4.108 4.470 -0.000 0.000 0.329 195 S C 1.533 176.135 174.600 0.004 0.000 1.514 195 S CA 2.526 60.712 58.200 -0.023 0.000 1.441 195 S CB -2.581 60.607 63.200 -0.019 0.000 1.756 195 S HN 0.344 nan 8.310 nan 0.000 0.569 196 S N 1.579 117.287 115.700 0.014 0.000 2.650 196 S HA 0.323 4.792 4.470 -0.000 0.000 0.219 196 S C 1.095 175.720 174.600 0.041 0.000 0.960 196 S CA 0.365 58.578 58.200 0.022 0.000 0.925 196 S CB -0.072 63.137 63.200 0.014 0.000 0.775 196 S HN 0.929 nan 8.310 nan 0.000 0.525 197 S N 1.064 116.805 115.700 0.068 0.000 2.583 197 S HA 0.389 4.859 4.470 -0.000 0.000 0.239 197 S C 0.092 174.782 174.600 0.150 0.000 0.966 197 S CA -0.489 57.780 58.200 0.114 0.000 0.973 197 S CB -0.262 63.052 63.200 0.191 0.000 0.794 197 S HN 0.353 nan 8.310 nan 0.000 0.463 198 L N 1.450 122.731 121.223 0.098 0.000 2.296 198 L HA 0.665 5.005 4.340 -0.000 0.000 0.286 198 L C 1.313 178.226 176.870 0.072 0.000 1.023 198 L CA -0.193 54.707 54.840 0.100 0.000 0.812 198 L CB 1.212 43.307 42.059 0.060 0.000 1.223 198 L HN 0.417 nan 8.230 nan 0.000 0.421 199 G N 1.590 110.438 108.800 0.079 0.000 2.304 199 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.252 199 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.252 199 G C 0.391 175.316 174.900 0.040 0.000 1.014 199 G CA 0.546 45.678 45.100 0.053 0.000 0.619 199 G HN 0.700 nan 8.290 nan 0.000 0.525 206 Y N 1.655 122.008 120.300 0.087 0.000 2.352 206 Y HA 0.740 5.290 4.550 -0.000 0.000 0.339 206 Y C 0.355 176.392 175.900 0.228 0.000 0.992 206 Y CA -0.929 57.261 58.100 0.150 0.000 1.100 206 Y CB 1.647 40.183 38.460 0.127 0.000 1.192 206 Y HN 0.726 nan 8.280 nan 0.000 0.458 207 I N 1.825 122.634 120.570 0.399 0.000 2.785 207 I HA 0.557 4.727 4.170 -0.000 0.000 0.302 207 I C -0.036 176.153 176.117 0.120 0.000 1.069 207 I CA -1.243 60.198 61.300 0.236 0.000 1.045 207 I CB 1.328 39.376 38.000 0.080 0.000 1.236 207 I HN 0.978 nan 8.210 nan 0.000 0.429 208 c N 1.925 120.318 118.600 -0.345 0.000 2.595 208 c HA 0.856 5.426 4.570 -0.000 0.000 0.338 208 c C -0.359 173.419 174.090 -0.519 0.000 1.219 208 c CA -0.665 55.086 56.329 -0.964 0.000 1.811 208 c CB 0.907 42.422 42.510 -1.657 0.000 2.313 208 c HN 1.031 nan 8.230 nan 0.000 0.499 209 N N 0.576 118.961 118.700 -0.525 0.000 2.727 209 N HA 0.417 5.156 4.740 -0.000 0.000 0.252 209 N C -1.192 174.162 175.510 -0.260 0.000 1.283 209 N CA -0.595 52.279 53.050 -0.294 0.000 0.782 209 N CB 1.161 39.529 38.487 -0.198 0.000 1.199 209 N HN 0.599 nan 8.380 nan 0.000 0.520 210 V N 1.144 120.913 119.914 -0.243 0.000 2.475 210 V HA 0.010 4.130 4.120 -0.000 0.000 0.292 210 V C 0.255 176.269 176.094 -0.133 0.000 1.003 210 V CA 0.064 62.254 62.300 -0.182 0.000 1.120 210 V CB -0.062 31.664 31.823 -0.162 0.000 0.937 210 V HN 0.710 nan 8.190 nan 0.000 0.476 211 N N 3.154 121.785 118.700 -0.116 0.000 2.626 211 N HA 0.167 4.907 4.740 -0.000 0.000 0.249 211 N C -0.862 174.622 175.510 -0.043 0.000 1.021 211 N CA -0.528 52.475 53.050 -0.079 0.000 0.886 211 N CB 0.753 39.194 38.487 -0.077 0.000 1.149 211 N HN 0.782 nan 8.380 nan 0.000 0.517 212 H N 3.607 122.587 119.070 -0.149 0.000 2.821 212 H HA 0.266 4.821 4.556 -0.000 0.000 0.262 212 H C 1.142 176.425 175.328 -0.074 0.000 1.402 212 H CA -0.063 55.895 56.048 -0.150 0.000 1.293 212 H CB 0.484 30.134 29.762 -0.187 0.000 1.533 212 H HN 0.354 nan 8.280 nan 0.000 0.528 213 K N 3.863 124.117 120.400 -0.242 0.000 2.015 213 K HA -0.113 4.207 4.320 -0.000 0.000 0.216 213 K C -0.955 175.454 176.600 -0.319 0.000 1.052 213 K CA 1.864 58.015 56.287 -0.226 0.000 0.937 213 K CB -0.908 31.522 32.500 -0.118 0.000 0.719 213 K HN 0.503 nan 8.250 nan 0.000 0.446 214 P HA -0.024 nan 4.420 nan 0.000 0.237 214 P C 0.856 178.024 177.300 -0.221 0.000 1.178 214 P CA 0.954 63.924 63.100 -0.216 0.000 0.766 214 P CB 0.035 31.677 31.700 -0.097 0.000 0.876 215 S N -1.591 113.846 115.700 -0.438 0.000 2.527 215 S HA -0.030 4.440 4.470 -0.000 0.000 0.222 215 S C 0.636 175.166 174.600 -0.117 0.000 0.985 215 S CA -0.360 57.724 58.200 -0.194 0.000 0.921 215 S CB -1.391 61.761 63.200 -0.081 0.000 0.772 215 S HN 0.157 nan 8.310 nan 0.000 0.529 216 N N 1.517 120.130 118.700 -0.144 0.000 2.631 216 N HA -0.130 4.610 4.740 -0.000 0.000 0.303 216 N C -1.262 174.207 175.510 -0.069 0.000 1.241 216 N CA 0.799 53.792 53.050 -0.094 0.000 0.725 216 N CB -0.741 37.712 38.487 -0.057 0.000 0.989 216 N HN 0.343 nan 8.380 nan 0.000 0.548 217 T N 2.590 117.103 114.554 -0.068 0.000 3.348 217 T HA 0.167 4.517 4.350 -0.000 0.000 0.328 217 T C -0.731 173.949 174.700 -0.033 0.000 0.913 217 T CA -0.695 61.388 62.100 -0.027 0.000 1.043 217 T CB 1.069 69.949 68.868 0.021 0.000 1.021 217 T HN 0.173 nan 8.240 nan 0.000 0.461 218 K N 2.955 123.330 120.400 -0.042 0.000 2.339 218 K HA 0.652 4.971 4.320 -0.000 0.000 0.264 218 K C -0.654 175.910 176.600 -0.061 0.000 0.986 218 K CA -0.811 55.443 56.287 -0.056 0.000 0.866 218 K CB 2.094 34.560 32.500 -0.057 0.000 1.103 218 K HN 0.294 nan 8.250 nan 0.000 0.441 219 V N 1.748 121.616 119.914 -0.078 0.000 2.448 219 V HA 0.239 4.359 4.120 -0.000 0.000 0.295 219 V C -0.178 175.842 176.094 -0.125 0.000 1.025 219 V CA -1.042 61.202 62.300 -0.093 0.000 0.859 219 V CB 1.724 33.489 31.823 -0.096 0.000 0.988 219 V HN 0.647 nan 8.190 nan 0.000 0.431 220 D N 3.474 123.807 120.400 -0.112 0.000 2.225 220 D HA 0.444 5.084 4.640 -0.000 0.000 0.248 220 D C -0.420 175.815 176.300 -0.107 0.000 1.096 220 D CA -0.290 53.634 54.000 -0.126 0.000 0.863 220 D CB 2.476 43.223 40.800 -0.088 0.000 1.156 220 D HN 0.467 nan 8.370 nan 0.000 0.450 221 K N 1.974 122.301 120.400 -0.123 0.000 2.426 221 K HA 0.205 4.525 4.320 -0.000 0.000 0.254 221 K C -0.121 176.483 176.600 0.006 0.000 0.936 221 K CA -0.733 55.516 56.287 -0.064 0.000 0.801 221 K CB 2.201 34.657 32.500 -0.074 0.000 1.139 221 K HN 0.158 nan 8.250 nan 0.000 0.424 226 E N 5.785 126.052 120.200 0.112 0.000 2.293 226 E HA 0.724 5.074 4.350 -0.000 0.000 0.270 226 E C -2.633 174.008 176.600 0.068 0.000 0.879 226 E CA -1.834 54.621 56.400 0.091 0.000 0.756 226 E CB 3.055 32.802 29.700 0.078 0.000 1.208 226 E HN 0.454 nan 8.360 nan 0.000 0.428 227 P HA 0.077 nan 4.420 nan 0.000 0.271 227 P C -0.888 176.436 177.300 0.040 0.000 1.244 227 P CA -0.169 62.955 63.100 0.040 0.000 0.793 227 P CB 0.659 32.379 31.700 0.033 0.000 0.984 228 K N -0.120 120.300 120.400 0.033 0.000 2.632 228 K HA 0.732 5.051 4.320 -0.000 0.000 0.267 228 K C 0.050 176.666 176.600 0.026 0.000 1.028 228 K CA -0.581 55.725 56.287 0.032 0.000 1.045 228 K CB 0.380 32.898 32.500 0.030 0.000 1.400 228 K HN 0.351 nan 8.250 nan 0.000 0.522 229 S N 0.000 115.714 115.700 0.024 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 229 S CA 0.000 58.211 58.200 0.019 0.000 1.107 229 S CB 0.000 63.211 63.200 0.019 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517