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 3grw_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFT STGISWVRQA PGKGLEWVGR DATA SEQUENCE IPTNGSTNYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARTYGIYM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 0.000 176.278 176.600 -0.537 0.000 1.382 1 E CA 0.000 56.109 56.400 -0.486 0.000 0.976 1 E CB 0.000 29.558 29.700 -0.236 0.000 0.812 2 V N 4.819 124.207 119.914 -0.877 0.000 2.508 2 V HA 0.115 4.250 4.120 0.025 0.000 0.281 2 V C 0.344 176.234 176.094 -0.340 0.000 1.041 2 V CA 0.208 62.239 62.300 -0.448 0.000 1.016 2 V CB 1.091 32.783 31.823 -0.219 0.000 0.984 2 V HN 0.526 nan 8.190 nan 0.000 0.478 3 Q N 5.220 124.920 119.800 -0.167 0.000 2.312 3 Q HA 0.800 5.155 4.340 0.025 0.000 0.263 3 Q C -1.614 174.363 176.000 -0.039 0.000 0.995 3 Q CA -0.925 54.834 55.803 -0.074 0.000 0.853 3 Q CB 2.199 30.903 28.738 -0.058 0.000 1.300 3 Q HN 0.487 nan 8.270 nan 0.000 0.448 4 L N 1.652 122.879 121.223 0.007 0.000 2.365 4 L HA 0.589 4.944 4.340 0.025 0.000 0.273 4 L C -0.909 175.970 176.870 0.015 0.000 1.000 4 L CA -0.823 54.014 54.840 -0.005 0.000 0.819 4 L CB 2.326 44.379 42.059 -0.010 0.000 1.284 4 L HN 0.481 nan 8.230 nan 0.000 0.418 5 V N 1.668 121.579 119.914 -0.004 0.000 2.407 5 V HA 0.424 4.559 4.120 0.025 0.000 0.291 5 V C -0.418 175.692 176.094 0.028 0.000 1.018 5 V CA -0.740 61.571 62.300 0.018 0.000 0.842 5 V CB 1.546 33.371 31.823 0.003 0.000 0.996 5 V HN 0.675 nan 8.190 nan 0.000 0.426 6 E N 2.717 122.956 120.200 0.066 0.000 2.301 6 E HA 0.690 5.056 4.350 0.025 0.000 0.275 6 E C -0.013 176.646 176.600 0.098 0.000 1.030 6 E CA -0.157 56.316 56.400 0.121 0.000 0.852 6 E CB 1.515 31.329 29.700 0.190 0.000 1.060 6 E HN 0.842 nan 8.360 nan 0.000 0.401 7 S N 0.136 115.900 115.700 0.108 0.000 2.651 7 S HA 0.780 5.265 4.470 0.025 0.000 0.279 7 S C 0.608 175.238 174.600 0.049 0.000 1.148 7 S CA -0.458 57.779 58.200 0.063 0.000 0.837 7 S CB 1.743 64.969 63.200 0.043 0.000 1.138 7 S HN 0.925 nan 8.310 nan 0.000 0.478 8 G N -0.476 108.331 108.800 0.011 0.000 2.179 8 G HA2 0.045 4.020 3.960 0.025 0.000 0.220 8 G HA3 0.045 4.020 3.960 0.025 0.000 0.220 8 G C 0.575 175.441 174.900 -0.057 0.000 0.990 8 G CA -0.072 45.014 45.100 -0.023 0.000 0.646 8 G HN 1.459 nan 8.290 nan 0.000 0.517 9 G N -0.289 108.484 108.800 -0.044 0.000 2.594 9 G HA2 0.729 4.704 3.960 0.025 0.000 0.243 9 G HA3 0.729 4.704 3.960 0.025 0.000 0.243 9 G C 0.646 175.516 174.900 -0.049 0.000 1.229 9 G CA 1.011 46.077 45.100 -0.058 0.000 0.843 9 G HN 1.682 nan 8.290 nan 0.000 0.578 10 G N -0.750 108.021 108.800 -0.048 0.000 2.336 10 G HA2 0.336 4.311 3.960 0.025 0.000 0.286 10 G HA3 0.336 4.311 3.960 0.025 0.000 0.286 10 G C -1.476 173.418 174.900 -0.010 0.000 1.269 10 G CA -0.879 44.203 45.100 -0.030 0.000 0.873 10 G HN 0.838 nan 8.290 nan 0.000 0.494 11 L N 0.839 122.072 121.223 0.017 0.000 2.289 11 L HA 0.802 5.157 4.340 0.025 0.000 0.285 11 L C -0.522 176.380 176.870 0.054 0.000 1.049 11 L CA -0.876 54.005 54.840 0.069 0.000 0.804 11 L CB 1.137 43.270 42.059 0.124 0.000 1.195 11 L HN 0.627 nan 8.230 nan 0.000 0.428 12 V N 5.117 125.067 119.914 0.061 0.000 2.971 12 V HA 0.348 4.483 4.120 0.025 0.000 0.309 12 V C -0.689 175.437 176.094 0.053 0.000 1.130 12 V CA -0.545 61.775 62.300 0.034 0.000 0.964 12 V CB 2.530 34.346 31.823 -0.011 0.000 1.029 12 V HN 0.851 nan 8.190 nan 0.000 0.427 13 Q N 5.154 124.976 119.800 0.036 0.000 2.340 13 Q HA 0.374 4.729 4.340 0.025 0.000 0.249 13 Q C -2.402 173.615 176.000 0.029 0.000 0.957 13 Q CA -1.575 54.248 55.803 0.034 0.000 0.882 13 Q CB 1.012 29.761 28.738 0.019 0.000 1.235 13 Q HN 0.547 nan 8.270 nan 0.000 0.439 14 P HA -0.092 nan 4.420 nan 0.000 0.264 14 P C 0.460 177.771 177.300 0.018 0.000 1.183 14 P CA 1.130 64.247 63.100 0.029 0.000 0.763 14 P CB 0.363 32.078 31.700 0.025 0.000 0.807 15 G N 1.493 110.305 108.800 0.020 0.000 2.225 15 G HA2 -0.179 3.796 3.960 0.025 0.000 0.254 15 G HA3 -0.179 3.796 3.960 0.025 0.000 0.254 15 G C 0.666 175.568 174.900 0.003 0.000 0.988 15 G CA -0.041 45.066 45.100 0.012 0.000 0.625 15 G HN 0.895 nan 8.290 nan 0.000 0.527 16 G N -0.400 108.400 108.800 0.000 0.000 2.588 16 G HA2 0.578 4.553 3.960 0.025 0.000 0.278 16 G HA3 0.578 4.553 3.960 0.025 0.000 0.278 16 G C 0.002 174.881 174.900 -0.036 0.000 1.307 16 G CA 0.760 45.850 45.100 -0.017 0.000 1.016 16 G HN 0.921 nan 8.290 nan 0.000 0.503 17 S N -1.179 114.485 115.700 -0.060 0.000 2.566 17 S HA 0.738 5.223 4.470 0.025 0.000 0.298 17 S C -0.934 173.588 174.600 -0.131 0.000 1.083 17 S CA -0.507 57.633 58.200 -0.100 0.000 0.978 17 S CB 1.590 64.735 63.200 -0.091 0.000 1.073 17 S HN 0.454 nan 8.310 nan 0.000 0.491 18 L N 1.840 122.943 121.223 -0.200 0.000 2.513 18 L HA 0.518 4.873 4.340 0.025 0.000 0.261 18 L C -1.112 175.589 176.870 -0.282 0.000 0.945 18 L CA -0.423 54.284 54.840 -0.221 0.000 0.848 18 L CB 2.214 44.122 42.059 -0.252 0.000 1.334 18 L HN 0.610 nan 8.230 nan 0.000 0.407 19 R N 4.388 124.758 120.500 -0.217 0.000 2.343 19 R HA 0.650 5.005 4.340 0.025 0.000 0.320 19 R C -1.443 174.756 176.300 -0.168 0.000 0.956 19 R CA -0.563 55.413 56.100 -0.205 0.000 0.836 19 R CB 1.209 31.427 30.300 -0.138 0.000 1.151 19 R HN 0.571 nan 8.270 nan 0.000 0.450 20 L N 2.771 123.847 121.223 -0.245 0.000 2.360 20 L HA 0.466 4.821 4.340 0.025 0.000 0.271 20 L C 0.262 177.184 176.870 0.085 0.000 1.057 20 L CA -0.717 54.035 54.840 -0.148 0.000 0.803 20 L CB 1.788 43.619 42.059 -0.379 0.000 1.207 20 L HN 0.716 nan 8.230 nan 0.000 0.445 21 S N 0.207 116.029 115.700 0.202 0.000 2.566 21 S HA 0.582 5.067 4.470 0.025 0.000 0.298 21 S C -0.843 173.902 174.600 0.243 0.000 1.083 21 S CA -0.812 57.515 58.200 0.211 0.000 0.978 21 S CB 1.948 65.258 63.200 0.184 0.000 1.073 21 S HN 0.733 nan 8.310 nan 0.000 0.491 22 c N 2.767 121.420 118.600 0.088 0.000 2.547 22 c HA 0.795 5.380 4.570 0.025 0.000 0.327 22 c C 0.190 174.216 174.090 -0.107 0.000 1.076 22 c CA -0.156 56.161 56.329 -0.020 0.000 1.390 22 c CB -0.688 41.694 42.510 -0.214 0.000 1.918 22 c HN 1.176 nan 8.230 nan 0.000 0.438 23 A N 4.687 127.450 122.820 -0.095 0.000 2.276 23 A HA 0.771 5.106 4.320 0.025 0.000 0.300 23 A C 0.316 177.824 177.584 -0.126 0.000 1.235 23 A CA 0.182 52.135 52.037 -0.139 0.000 0.867 23 A CB 0.458 19.393 19.000 -0.108 0.000 1.137 23 A HN 1.777 nan 8.150 nan 0.000 0.527 24 A N 2.785 125.503 122.820 -0.171 0.000 2.317 24 A HA 0.695 5.030 4.320 0.025 0.000 0.327 24 A C 0.690 178.163 177.584 -0.185 0.000 1.178 24 A CA 0.056 52.029 52.037 -0.107 0.000 0.817 24 A CB 0.503 19.541 19.000 0.063 0.000 1.189 24 A HN 1.665 nan 8.150 nan 0.000 0.489 25 S N 1.723 117.328 115.700 -0.158 0.000 2.641 25 S HA 0.771 5.256 4.470 0.025 0.000 0.261 25 S C 0.729 175.168 174.600 -0.269 0.000 1.257 25 S CA 0.267 58.333 58.200 -0.224 0.000 0.983 25 S CB 0.465 63.566 63.200 -0.166 0.000 0.990 25 S HN 2.728 nan 8.310 nan 0.000 0.572 26 G N -0.455 108.083 108.800 -0.438 0.000 2.728 26 G HA2 -0.061 3.914 3.960 0.025 0.000 0.294 26 G HA3 -0.061 3.914 3.960 0.025 0.000 0.294 26 G C -0.519 173.919 174.900 -0.771 0.000 1.342 26 G CA -0.126 44.715 45.100 -0.431 0.000 0.866 26 G HN 0.994 nan 8.290 nan 0.000 0.534 27 F N 0.339 120.306 119.950 0.027 0.000 2.815 27 F HA 0.376 4.918 4.527 0.025 0.000 0.323 27 F C 1.726 177.561 175.800 0.059 0.000 1.151 27 F CA 0.480 58.502 58.000 0.036 0.000 1.191 27 F CB 1.191 40.199 39.000 0.013 0.000 1.069 27 F HN 0.750 nan 8.300 nan 0.000 0.514 28 T N -4.321 110.333 114.554 0.166 0.000 3.200 28 T HA 0.091 4.456 4.350 0.025 0.000 0.284 28 T C 1.443 176.225 174.700 0.137 0.000 1.009 28 T CA -0.089 62.093 62.100 0.137 0.000 0.907 28 T CB -0.788 68.140 68.868 0.099 0.000 1.120 28 T HN 0.124 nan 8.240 nan 0.000 0.534 29 F N 3.040 122.988 119.950 -0.004 0.000 2.120 29 F HA -0.123 4.419 4.527 0.025 0.000 0.300 29 F C 2.141 177.946 175.800 0.008 0.000 1.095 29 F CA 1.740 59.730 58.000 -0.017 0.000 1.249 29 F CB -0.509 38.462 39.000 -0.048 0.000 0.995 29 F HN 0.205 nan 8.300 nan 0.000 0.480 30 T N -1.158 113.471 114.554 0.126 0.000 2.985 30 T HA -0.095 4.270 4.350 0.025 0.000 0.266 30 T C 1.955 176.652 174.700 -0.006 0.000 1.076 30 T CA 1.334 63.466 62.100 0.054 0.000 1.135 30 T CB -0.321 68.618 68.868 0.118 0.000 0.890 30 T HN 0.413 nan 8.240 nan 0.000 0.480 31 S N 0.799 116.504 115.700 0.008 0.000 2.535 31 S HA 0.121 4.606 4.470 0.025 0.000 0.214 31 S C 1.049 175.657 174.600 0.012 0.000 0.980 31 S CA -0.241 57.965 58.200 0.010 0.000 0.907 31 S CB -0.143 63.069 63.200 0.019 0.000 0.790 31 S HN 0.561 nan 8.310 nan 0.000 0.510 32 T N -1.683 112.857 114.554 -0.023 0.000 2.841 32 T HA 0.805 5.170 4.350 0.025 0.000 0.276 32 T C 0.340 174.967 174.700 -0.122 0.000 1.003 32 T CA -0.398 61.695 62.100 -0.011 0.000 0.995 32 T CB 1.212 70.104 68.868 0.039 0.000 1.260 32 T HN 0.273 nan 8.240 nan 0.000 0.581 33 G N -0.594 108.146 108.800 -0.100 0.000 2.932 33 G HA2 0.680 4.655 3.960 0.025 0.000 0.283 33 G HA3 0.680 4.655 3.960 0.025 0.000 0.283 33 G C -1.321 173.456 174.900 -0.204 0.000 1.336 33 G CA -0.935 44.069 45.100 -0.161 0.000 1.056 33 G HN 0.714 nan 8.290 nan 0.000 0.522 34 I N 0.564 121.011 120.570 -0.204 0.000 2.533 34 I HA 0.389 4.574 4.170 0.025 0.000 0.290 34 I C -0.364 175.623 176.117 -0.217 0.000 1.056 34 I CA -0.523 60.632 61.300 -0.241 0.000 1.057 34 I CB 1.586 39.432 38.000 -0.255 0.000 1.240 34 I HN 0.288 nan 8.210 nan 0.000 0.423 35 S N 4.667 120.191 115.700 -0.292 0.000 2.578 35 S HA 0.608 5.093 4.470 0.025 0.000 0.301 35 S C -1.301 173.041 174.600 -0.430 0.000 1.091 35 S CA -0.526 57.528 58.200 -0.244 0.000 1.032 35 S CB 1.579 64.714 63.200 -0.109 0.000 1.064 35 S HN 0.422 nan 8.310 nan 0.000 0.508 36 W N 1.436 122.586 121.300 -0.250 0.000 2.529 36 W HA 0.641 5.316 4.660 0.024 0.000 0.321 36 W C -0.447 175.960 176.519 -0.187 0.000 1.047 36 W CA -0.621 56.635 57.345 -0.149 0.000 1.216 36 W CB 1.474 30.912 29.460 -0.035 0.000 1.357 36 W HN 0.468 nan 8.180 nan 0.000 0.489 37 V N 4.668 124.683 119.914 0.168 0.000 2.841 37 V HA 0.772 4.907 4.120 0.025 0.000 0.310 37 V C -0.724 175.531 176.094 0.268 0.000 1.090 37 V CA -1.195 61.222 62.300 0.195 0.000 0.930 37 V CB 1.742 33.700 31.823 0.226 0.000 1.014 37 V HN 0.702 nan 8.190 nan 0.000 0.425 38 R N 3.870 124.431 120.500 0.102 0.000 2.832 38 R HA 0.776 5.131 4.340 0.025 0.000 0.271 38 R C -1.022 175.306 176.300 0.047 0.000 0.996 38 R CA -0.890 55.129 56.100 -0.135 0.000 0.977 38 R CB 2.066 31.943 30.300 -0.704 0.000 1.168 38 R HN 0.768 nan 8.270 nan 0.000 0.482 39 Q N 1.412 121.222 119.800 0.017 0.000 2.337 39 Q HA 0.438 4.793 4.340 0.025 0.000 0.260 39 Q C -1.417 174.606 176.000 0.039 0.000 0.982 39 Q CA -0.490 55.371 55.803 0.097 0.000 0.734 39 Q CB 2.115 30.995 28.738 0.236 0.000 1.272 39 Q HN 0.842 nan 8.270 nan 0.000 0.461 40 A N 4.732 127.576 122.820 0.040 0.000 2.407 40 A HA 0.508 4.843 4.320 0.025 0.000 0.248 40 A C -2.315 175.310 177.584 0.068 0.000 1.082 40 A CA -1.151 50.917 52.037 0.052 0.000 0.785 40 A CB -0.094 18.940 19.000 0.058 0.000 1.020 40 A HN 0.564 nan 8.150 nan 0.000 0.489 41 P HA 0.189 nan 4.420 nan 0.000 0.261 41 P C 0.993 178.340 177.300 0.078 0.000 1.183 41 P CA 1.977 65.125 63.100 0.079 0.000 0.761 41 P CB 0.412 32.171 31.700 0.097 0.000 0.785 42 G N 1.651 110.494 108.800 0.072 0.000 2.168 42 G HA2 -0.238 3.737 3.960 0.025 0.000 0.263 42 G HA3 -0.238 3.737 3.960 0.025 0.000 0.263 42 G C 0.316 175.251 174.900 0.058 0.000 0.977 42 G CA 0.151 45.290 45.100 0.065 0.000 0.659 42 G HN 0.495 nan 8.290 nan 0.000 0.533 43 K N -0.130 120.307 120.400 0.062 0.000 2.354 43 K HA 0.703 5.038 4.320 0.025 0.000 0.238 43 K C 1.054 177.690 176.600 0.060 0.000 1.068 43 K CA -0.093 56.228 56.287 0.057 0.000 0.925 43 K CB 0.779 33.314 32.500 0.058 0.000 1.286 43 K HN 0.267 nan 8.250 nan 0.000 0.500 44 G N 0.104 108.938 108.800 0.057 0.000 2.525 44 G HA2 0.465 4.440 3.960 0.025 0.000 0.287 44 G HA3 0.465 4.440 3.960 0.025 0.000 0.287 44 G C -0.524 174.428 174.900 0.086 0.000 1.350 44 G CA -0.677 44.459 45.100 0.060 0.000 1.039 44 G HN 0.276 nan 8.290 nan 0.000 0.513 45 L N -0.058 121.223 121.223 0.097 0.000 2.307 45 L HA 0.460 4.815 4.340 0.025 0.000 0.282 45 L C 0.130 177.096 176.870 0.160 0.000 1.051 45 L CA -0.295 54.636 54.840 0.152 0.000 0.804 45 L CB 1.622 43.781 42.059 0.166 0.000 1.197 45 L HN 0.549 nan 8.230 nan 0.000 0.431 46 E N 2.797 123.105 120.200 0.179 0.000 2.244 46 E HA 0.117 4.482 4.350 0.025 0.000 0.260 46 E C -1.485 175.268 176.600 0.255 0.000 0.884 46 E CA -0.799 55.713 56.400 0.186 0.000 0.777 46 E CB 1.207 30.980 29.700 0.120 0.000 1.197 46 E HN 0.502 nan 8.360 nan 0.000 0.416 47 W N 5.548 126.904 121.300 0.093 0.000 2.264 47 W HA 0.086 4.762 4.660 0.025 0.000 0.331 47 W C -0.044 176.545 176.519 0.117 0.000 1.364 47 W CA 0.095 57.497 57.345 0.095 0.000 1.253 47 W CB 0.907 30.402 29.460 0.059 0.000 1.215 47 W HN 0.410 nan 8.180 nan 0.000 0.561 48 V N 5.508 125.255 119.914 -0.279 0.000 2.672 48 V HA 0.463 4.598 4.120 0.025 0.000 0.242 48 V C 1.125 176.824 176.094 -0.658 0.000 1.059 48 V CA 1.146 63.308 62.300 -0.230 0.000 1.081 48 V CB -0.492 31.390 31.823 0.099 0.000 0.752 48 V HN 0.841 nan 8.190 nan 0.000 0.472 49 G N -0.423 107.599 108.800 -1.296 0.000 2.322 49 G HA2 0.529 4.504 3.960 0.025 0.000 0.295 49 G HA3 0.529 4.504 3.960 0.025 0.000 0.295 49 G C -1.632 172.809 174.900 -0.766 0.000 1.369 49 G CA -0.709 43.590 45.100 -1.334 0.000 0.821 49 G HN 0.167 nan 8.290 nan 0.000 0.536 50 R N -0.574 119.736 120.500 -0.317 0.000 2.651 50 R HA 0.729 5.084 4.340 0.025 0.000 0.278 50 R C -1.536 174.725 176.300 -0.066 0.000 1.010 50 R CA -0.799 55.285 56.100 -0.027 0.000 0.896 50 R CB 2.085 32.531 30.300 0.242 0.000 1.211 50 R HN 0.698 nan 8.270 nan 0.000 0.456 51 I N 4.368 124.918 120.570 -0.033 0.000 2.797 51 I HA 0.592 4.777 4.170 0.025 0.000 0.307 51 I C -2.155 173.934 176.117 -0.048 0.000 1.033 51 I CA -2.730 58.550 61.300 -0.032 0.000 1.071 51 I CB 2.357 40.361 38.000 0.006 0.000 1.255 51 I HN 0.595 nan 8.210 nan 0.000 0.445 52 P HA -0.005 nan 4.420 nan 0.000 0.278 52 P C 0.506 177.750 177.300 -0.093 0.000 1.268 52 P CA 0.272 63.342 63.100 -0.050 0.000 0.813 52 P CB 0.026 31.710 31.700 -0.027 0.000 1.180 53 T N -3.891 110.546 114.554 -0.195 0.000 3.007 53 T HA -0.137 4.228 4.350 0.025 0.000 0.270 53 T C 0.960 175.629 174.700 -0.052 0.000 1.107 53 T CA 1.297 63.258 62.100 -0.232 0.000 1.118 53 T CB -1.254 67.227 68.868 -0.644 0.000 0.889 53 T HN 0.599 nan 8.240 nan 0.000 0.506 54 N N 0.642 119.331 118.700 -0.017 0.000 2.279 54 N HA 0.348 5.103 4.740 0.025 0.000 0.226 54 N C 0.819 176.345 175.510 0.028 0.000 1.126 54 N CA -0.505 52.565 53.050 0.032 0.000 0.846 54 N CB 0.480 38.995 38.487 0.047 0.000 1.050 54 N HN 0.415 nan 8.380 nan 0.000 0.502 55 G N 0.824 109.632 108.800 0.014 0.000 3.039 55 G HA2 0.411 4.386 3.960 0.025 0.000 0.159 55 G HA3 0.411 4.386 3.960 0.025 0.000 0.159 55 G C -0.450 174.464 174.900 0.024 0.000 1.284 55 G CA -0.422 44.690 45.100 0.020 0.000 0.996 55 G HN 0.289 nan 8.290 nan 0.000 0.592 56 S N -1.060 114.652 115.700 0.019 0.000 2.672 56 S HA 0.674 5.159 4.470 0.025 0.000 0.276 56 S C 0.013 174.608 174.600 -0.009 0.000 1.207 56 S CA 0.042 58.252 58.200 0.018 0.000 1.002 56 S CB 1.409 64.622 63.200 0.021 0.000 0.998 56 S HN 1.087 nan 8.310 nan 0.000 0.542 57 T N -0.556 113.980 114.554 -0.031 0.000 2.912 57 T HA 0.637 5.002 4.350 0.025 0.000 0.288 57 T C -0.907 173.659 174.700 -0.225 0.000 1.030 57 T CA -0.975 61.026 62.100 -0.165 0.000 1.020 57 T CB 0.967 69.708 68.868 -0.212 0.000 1.056 57 T HN 0.669 nan 8.240 nan 0.000 0.480 58 N N 0.516 119.000 118.700 -0.360 0.000 2.242 58 N HA 0.454 5.209 4.740 0.025 0.000 0.292 58 N C -1.799 173.447 175.510 -0.440 0.000 1.125 58 N CA -0.486 52.443 53.050 -0.200 0.000 0.783 58 N CB 2.587 41.165 38.487 0.152 0.000 1.558 58 N HN 0.682 nan 8.380 nan 0.000 0.472 59 Y N -0.093 120.316 120.300 0.181 0.000 2.545 59 Y HA 0.564 5.129 4.550 0.025 0.000 0.348 59 Y C 0.278 176.302 175.900 0.207 0.000 1.002 59 Y CA -1.090 57.028 58.100 0.030 0.000 1.039 59 Y CB 1.485 39.948 38.460 0.006 0.000 1.271 59 Y HN 0.531 nan 8.280 nan 0.000 0.467 60 A N 0.999 123.992 122.820 0.288 0.000 2.445 60 A HA 0.104 4.439 4.320 0.025 0.000 0.242 60 A C 0.729 178.410 177.584 0.162 0.000 1.075 60 A CA -0.186 52.038 52.037 0.311 0.000 0.777 60 A CB 0.111 19.258 19.000 0.246 0.000 1.013 60 A HN 0.906 nan 8.150 nan 0.000 0.493 61 D N 1.115 121.594 120.400 0.132 0.000 2.182 61 D HA -0.147 4.508 4.640 0.025 0.000 0.201 61 D C 2.197 178.498 176.300 0.002 0.000 0.986 61 D CA 2.093 56.131 54.000 0.064 0.000 0.847 61 D CB -0.182 40.651 40.800 0.054 0.000 0.942 61 D HN 0.673 nan 8.370 nan 0.000 0.467 62 S N -0.882 114.812 115.700 -0.011 0.000 2.595 62 S HA -0.025 4.460 4.470 0.025 0.000 0.235 62 S C 1.609 176.092 174.600 -0.195 0.000 0.974 62 S CA 0.227 58.385 58.200 -0.071 0.000 0.942 62 S CB 0.408 63.581 63.200 -0.044 0.000 0.766 62 S HN 0.100 nan 8.310 nan 0.000 0.536 63 V N -0.366 119.405 119.914 -0.237 0.000 3.359 63 V HA 0.275 4.410 4.120 0.025 0.000 0.270 63 V C 0.310 176.194 176.094 -0.351 0.000 1.583 63 V CA -0.308 61.689 62.300 -0.504 0.000 1.019 63 V CB 0.288 31.774 31.823 -0.562 0.000 0.831 63 V HN 0.248 nan 8.190 nan 0.000 0.426 64 K N 0.778 121.071 120.400 -0.178 0.000 2.472 64 K HA 0.311 4.646 4.320 0.025 0.000 0.280 64 K C 1.258 177.766 176.600 -0.154 0.000 1.028 64 K CA 1.174 57.372 56.287 -0.149 0.000 1.045 64 K CB 0.320 32.807 32.500 -0.022 0.000 0.902 64 K HN 0.468 nan 8.250 nan 0.000 0.478 65 G N 3.113 111.800 108.800 -0.190 0.000 2.217 65 G HA2 -0.306 3.669 3.960 0.025 0.000 0.246 65 G HA3 -0.306 3.669 3.960 0.025 0.000 0.246 65 G C 0.888 175.731 174.900 -0.094 0.000 0.990 65 G CA 0.327 45.356 45.100 -0.118 0.000 0.627 65 G HN 0.676 nan 8.290 nan 0.000 0.522 66 R N -1.363 119.078 120.500 -0.099 0.000 2.225 66 R HA 0.375 4.730 4.340 0.025 0.000 0.194 66 R C 0.135 176.578 176.300 0.238 0.000 0.949 66 R CA 0.341 56.464 56.100 0.037 0.000 1.088 66 R CB 0.344 30.652 30.300 0.014 0.000 1.106 66 R HN 0.255 nan 8.270 nan 0.000 0.566 67 F N 0.858 120.651 119.950 -0.261 0.000 2.450 67 F HA 0.443 4.985 4.527 0.025 0.000 0.332 67 F C 0.190 175.735 175.800 -0.425 0.000 1.093 67 F CA -1.055 56.780 58.000 -0.275 0.000 1.003 67 F CB 1.971 40.853 39.000 -0.197 0.000 1.151 67 F HN -0.293 nan 8.300 nan 0.000 0.474 68 T N 4.184 118.702 114.554 -0.060 0.000 2.886 68 T HA 0.647 5.012 4.350 0.025 0.000 0.292 68 T C -0.434 174.358 174.700 0.154 0.000 1.012 68 T CA -0.436 61.675 62.100 0.019 0.000 0.982 68 T CB 1.594 70.457 68.868 -0.007 0.000 1.018 68 T HN 0.258 nan 8.240 nan 0.000 0.451 69 I N 2.943 123.722 120.570 0.348 0.000 2.412 69 I HA 0.631 4.816 4.170 0.025 0.000 0.296 69 I C 0.385 176.642 176.117 0.233 0.000 0.987 69 I CA -0.395 61.061 61.300 0.260 0.000 1.180 69 I CB 1.756 39.916 38.000 0.266 0.000 1.340 69 I HN 0.747 nan 8.210 nan 0.000 0.455 70 S N 4.187 120.044 115.700 0.261 0.000 2.671 70 S HA 0.974 5.459 4.470 0.025 0.000 0.277 70 S C -1.033 173.773 174.600 0.343 0.000 1.165 70 S CA -0.781 57.577 58.200 0.263 0.000 0.822 70 S CB 2.352 65.690 63.200 0.230 0.000 1.150 70 S HN 0.886 nan 8.310 nan 0.000 0.479 71 A N 0.353 123.367 122.820 0.324 0.000 2.589 71 A HA 0.693 5.028 4.320 0.025 0.000 0.296 71 A C -2.066 175.724 177.584 0.343 0.000 1.062 71 A CA -0.502 51.739 52.037 0.339 0.000 0.686 71 A CB 1.743 20.911 19.000 0.279 0.000 1.282 71 A HN 0.792 nan 8.150 nan 0.000 0.404 72 D N 1.940 122.548 120.400 0.347 0.000 2.460 72 D HA 0.352 5.007 4.640 0.025 0.000 0.232 72 D C 1.420 177.824 176.300 0.173 0.000 1.079 72 D CA 0.445 54.595 54.000 0.249 0.000 0.864 72 D CB 1.225 42.183 40.800 0.264 0.000 1.048 72 D HN 0.556 nan 8.370 nan 0.000 0.523 73 T N -0.141 114.549 114.554 0.226 0.000 2.962 73 T HA -0.171 4.194 4.350 0.025 0.000 0.270 73 T C 1.744 176.486 174.700 0.070 0.000 1.088 73 T CA 1.300 63.547 62.100 0.246 0.000 1.127 73 T CB -0.174 68.842 68.868 0.245 0.000 0.883 73 T HN 0.267 nan 8.240 nan 0.000 0.493 74 S N 0.628 116.353 115.700 0.042 0.000 2.461 74 S HA 0.133 4.618 4.470 0.025 0.000 0.228 74 S C 1.786 176.352 174.600 -0.056 0.000 1.005 74 S CA 0.232 58.435 58.200 0.006 0.000 0.942 74 S CB -0.186 63.029 63.200 0.025 0.000 0.776 74 S HN 0.368 nan 8.310 nan 0.000 0.514 75 K N 1.326 121.665 120.400 -0.101 0.000 2.353 75 K HA 0.338 4.673 4.320 0.025 0.000 0.195 75 K C 0.041 176.413 176.600 -0.379 0.000 1.031 75 K CA -0.112 56.077 56.287 -0.163 0.000 1.079 75 K CB -0.280 32.175 32.500 -0.075 0.000 0.857 75 K HN 0.482 nan 8.250 nan 0.000 0.535 76 N N 0.901 119.199 118.700 -0.669 0.000 2.727 76 N HA -0.163 4.592 4.740 0.025 0.000 0.249 76 N C -1.162 173.587 175.510 -1.269 0.000 1.048 76 N CA 0.719 52.831 53.050 -1.562 0.000 0.714 76 N CB -0.823 37.083 38.487 -0.968 0.000 0.959 76 N HN 0.080 nan 8.380 nan 0.000 0.544 77 T N 0.144 114.244 114.554 -0.756 0.000 2.841 77 T HA 0.644 5.009 4.350 0.025 0.000 0.285 77 T C -0.052 174.493 174.700 -0.257 0.000 0.991 77 T CA -0.438 61.414 62.100 -0.412 0.000 0.966 77 T CB 2.058 70.709 68.868 -0.362 0.000 0.962 77 T HN 0.321 nan 8.240 nan 0.000 0.438 78 A N 2.876 125.596 122.820 -0.166 0.000 2.311 78 A HA 0.917 5.252 4.320 0.025 0.000 0.334 78 A C -1.552 175.850 177.584 -0.302 0.000 1.139 78 A CA -0.646 51.351 52.037 -0.066 0.000 0.830 78 A CB 0.770 19.859 19.000 0.148 0.000 1.234 78 A HN 0.801 nan 8.150 nan 0.000 0.483 79 Y N -0.834 119.677 120.300 0.353 0.000 2.553 79 Y HA 0.600 5.165 4.550 0.025 0.000 0.347 79 Y C -0.645 175.275 175.900 0.032 0.000 1.019 79 Y CA -0.827 57.398 58.100 0.208 0.000 1.032 79 Y CB 2.130 40.630 38.460 0.067 0.000 1.284 79 Y HN 0.533 nan 8.280 nan 0.000 0.466 80 L N 2.910 123.995 121.223 -0.231 0.000 2.345 80 L HA 0.524 4.879 4.340 0.025 0.000 0.274 80 L C -0.820 175.775 176.870 -0.458 0.000 0.999 80 L CA -0.602 53.864 54.840 -0.623 0.000 0.849 80 L CB 1.167 42.320 42.059 -1.509 0.000 1.220 80 L HN 0.682 nan 8.230 nan 0.000 0.422 81 Q N 4.151 123.771 119.800 -0.301 0.000 2.230 81 Q HA 0.844 5.199 4.340 0.025 0.000 0.248 81 Q C -1.726 174.019 176.000 -0.426 0.000 0.915 81 Q CA 0.049 55.679 55.803 -0.288 0.000 0.900 81 Q CB 1.287 29.930 28.738 -0.158 0.000 1.229 81 Q HN 0.728 nan 8.270 nan 0.000 0.439 82 L N 2.393 123.664 121.223 0.080 0.000 2.731 82 L HA 0.520 4.875 4.340 0.025 0.000 0.256 82 L C -1.112 175.810 176.870 0.086 0.000 0.947 82 L CA -0.613 54.296 54.840 0.116 0.000 0.914 82 L CB 2.181 44.280 42.059 0.067 0.000 1.470 82 L HN 0.664 nan 8.230 nan 0.000 0.421 83 R N 0.520 121.082 120.500 0.104 0.000 2.854 83 R HA 0.692 5.047 4.340 0.025 0.000 0.271 83 R C 0.669 177.025 176.300 0.094 0.000 0.996 83 R CA -0.243 55.904 56.100 0.077 0.000 0.961 83 R CB 1.689 32.023 30.300 0.058 0.000 1.182 83 R HN 0.736 nan 8.270 nan 0.000 0.479 84 A N 1.744 124.611 122.820 0.078 0.000 1.927 84 A HA -0.250 4.085 4.320 0.025 0.000 0.220 84 A C 1.643 179.290 177.584 0.105 0.000 1.185 84 A CA 2.092 54.183 52.037 0.091 0.000 0.639 84 A CB -0.573 18.468 19.000 0.068 0.000 0.820 84 A HN 0.871 nan 8.150 nan 0.000 0.451 85 E N -0.137 120.117 120.200 0.089 0.000 2.478 85 E HA -0.138 4.227 4.350 0.025 0.000 0.198 85 E C 0.027 176.698 176.600 0.119 0.000 1.046 85 E CA 0.990 57.443 56.400 0.089 0.000 0.870 85 E CB -0.425 29.310 29.700 0.060 0.000 0.818 85 E HN 0.587 nan 8.360 nan 0.000 0.527 86 D N 1.613 122.112 120.400 0.165 0.000 2.349 86 D HA -0.005 4.650 4.640 0.025 0.000 0.224 86 D C -0.052 176.438 176.300 0.316 0.000 1.029 86 D CA 0.380 54.547 54.000 0.278 0.000 0.879 86 D CB 0.031 41.050 40.800 0.365 0.000 0.906 86 D HN 0.043 nan 8.370 nan 0.000 0.528 87 T N 1.465 116.149 114.554 0.216 0.000 2.867 87 T HA 0.408 4.773 4.350 0.025 0.000 0.297 87 T C 0.237 175.048 174.700 0.185 0.000 0.989 87 T CA 0.098 62.321 62.100 0.206 0.000 1.159 87 T CB 0.787 69.756 68.868 0.168 0.000 0.928 87 T HN 0.188 nan 8.240 nan 0.000 0.538 88 A N 3.025 125.973 122.820 0.212 0.000 2.522 88 A HA 0.512 4.847 4.320 0.025 0.000 0.294 88 A C -1.018 176.633 177.584 0.111 0.000 1.001 88 A CA -0.865 51.224 52.037 0.087 0.000 0.642 88 A CB 0.607 19.534 19.000 -0.122 0.000 1.326 88 A HN 0.560 nan 8.150 nan 0.000 0.435 89 V N 1.537 121.442 119.914 -0.016 0.000 2.455 89 V HA 0.335 4.470 4.120 0.025 0.000 0.273 89 V C -0.881 175.079 176.094 -0.223 0.000 1.045 89 V CA 0.315 62.557 62.300 -0.096 0.000 0.976 89 V CB 0.095 31.797 31.823 -0.203 0.000 0.993 89 V HN 0.626 nan 8.190 nan 0.000 0.475 90 Y N 4.801 125.019 120.300 -0.138 0.000 2.335 90 Y HA 0.532 5.097 4.550 0.024 0.000 0.339 90 Y C -0.142 175.762 175.900 0.007 0.000 0.987 90 Y CA -0.573 57.551 58.100 0.039 0.000 1.140 90 Y CB 0.959 39.493 38.460 0.123 0.000 1.173 90 Y HN 0.530 nan 8.280 nan 0.000 0.486 91 Y N 2.093 122.625 120.300 0.387 0.000 2.387 91 Y HA 0.519 5.084 4.550 0.025 0.000 0.336 91 Y C 0.312 176.195 175.900 -0.029 0.000 1.067 91 Y CA -1.145 57.102 58.100 0.246 0.000 1.114 91 Y CB 1.222 39.894 38.460 0.354 0.000 1.208 91 Y HN 0.681 nan 8.280 nan 0.000 0.458 92 c N 0.830 119.288 118.600 -0.237 0.000 2.397 92 c HA 1.002 5.587 4.570 0.025 0.000 0.343 92 c C -0.162 173.616 174.090 -0.521 0.000 1.188 92 c CA -0.778 55.069 56.329 -0.805 0.000 1.992 92 c CB 0.313 42.001 42.510 -1.369 0.000 2.358 92 c HN 0.992 nan 8.230 nan 0.000 0.518 93 A N 3.018 125.457 122.820 -0.636 0.000 2.427 93 A HA 0.735 5.070 4.320 0.025 0.000 0.298 93 A C -0.335 177.038 177.584 -0.352 0.000 1.036 93 A CA -0.508 51.165 52.037 -0.607 0.000 0.701 93 A CB 1.018 19.262 19.000 -1.260 0.000 1.250 93 A HN 0.952 nan 8.150 nan 0.000 0.412 94 R N 1.537 121.949 120.500 -0.147 0.000 2.484 94 R HA 0.289 4.644 4.340 0.025 0.000 0.293 94 R C -0.978 175.302 176.300 -0.034 0.000 1.023 94 R CA 0.782 56.864 56.100 -0.029 0.000 1.037 94 R CB -0.023 30.358 30.300 0.136 0.000 0.951 94 R HN 0.694 nan 8.270 nan 0.000 0.418 95 T N 6.634 121.161 114.554 -0.045 0.000 2.809 95 T HA 0.371 4.736 4.350 0.025 0.000 0.284 95 T C -0.898 173.824 174.700 0.037 0.000 0.992 95 T CA -0.525 61.536 62.100 -0.065 0.000 0.957 95 T CB 0.667 69.477 68.868 -0.097 0.000 0.942 95 T HN 0.516 nan 8.240 nan 0.000 0.439 96 Y N 0.711 121.010 120.300 -0.001 0.000 2.621 96 Y HA 0.919 5.484 4.550 0.025 0.000 0.334 96 Y C 0.085 176.000 175.900 0.026 0.000 1.074 96 Y CA -1.592 56.528 58.100 0.032 0.000 1.149 96 Y CB 0.940 39.434 38.460 0.056 0.000 1.302 96 Y HN 0.701 nan 8.280 nan 0.000 0.501 97 G N 1.015 109.975 108.800 0.266 0.000 2.432 97 G HA2 0.618 4.593 3.960 0.025 0.000 0.331 97 G HA3 0.618 4.593 3.960 0.025 0.000 0.331 97 G C -1.632 173.394 174.900 0.209 0.000 1.170 97 G CA -1.120 44.008 45.100 0.048 0.000 0.943 97 G HN 0.720 nan 8.290 nan 0.000 0.483 98 I N 1.105 121.681 120.570 0.010 0.000 2.328 98 I HA 0.179 4.364 4.170 0.025 0.000 0.287 98 I C -0.506 175.594 176.117 -0.029 0.000 1.012 98 I CA -0.564 60.799 61.300 0.105 0.000 1.195 98 I CB 1.345 39.383 38.000 0.064 0.000 1.350 98 I HN 0.509 nan 8.210 nan 0.000 0.464 99 Y N 5.381 125.709 120.300 0.046 0.000 2.583 99 Y HA 0.336 4.901 4.550 0.025 0.000 0.294 99 Y C 0.393 176.305 175.900 0.020 0.000 1.170 99 Y CA -0.189 57.927 58.100 0.027 0.000 1.265 99 Y CB -0.107 38.369 38.460 0.027 0.000 1.119 99 Y HN 0.435 nan 8.280 nan 0.000 0.522 100 M N 1.440 120.942 119.600 -0.163 0.000 2.152 100 M HA 0.157 4.652 4.480 0.025 0.000 0.354 100 M C 0.091 176.453 176.300 0.104 0.000 1.173 100 M CA -0.245 55.003 55.300 -0.086 0.000 1.110 100 M CB 0.663 33.181 32.600 -0.137 0.000 1.366 100 M HN 0.224 nan 8.290 nan 0.000 0.415 101 D N 1.744 122.166 120.400 0.036 0.000 2.323 101 D HA -0.045 4.610 4.640 0.025 0.000 0.218 101 D C -0.215 175.978 176.300 -0.177 0.000 0.973 101 D CA 0.949 54.914 54.000 -0.057 0.000 0.890 101 D CB 0.148 40.898 40.800 -0.084 0.000 1.011 101 D HN 0.411 nan 8.370 nan 0.000 0.499 102 Y N -0.627 119.824 120.300 0.252 0.000 2.350 102 Y HA 0.428 4.993 4.550 0.025 0.000 0.338 102 Y C -0.757 175.295 175.900 0.252 0.000 0.961 102 Y CA -1.293 56.955 58.100 0.246 0.000 1.100 102 Y CB 1.386 39.923 38.460 0.129 0.000 1.179 102 Y HN -0.203 nan 8.280 nan 0.000 0.454 103 W N 1.417 122.780 121.300 0.104 0.000 2.689 103 W HA 0.682 5.356 4.660 0.025 0.000 0.340 103 W C 0.377 176.940 176.519 0.073 0.000 1.060 103 W CA -1.379 55.985 57.345 0.033 0.000 1.218 103 W CB 1.226 30.641 29.460 -0.076 0.000 1.410 103 W HN 0.632 nan 8.180 nan 0.000 0.528 104 G N 1.187 110.168 108.800 0.300 0.000 2.588 104 G HA2 0.216 4.191 3.960 0.025 0.000 0.278 104 G HA3 0.216 4.191 3.960 0.025 0.000 0.278 104 G C 0.711 175.823 174.900 0.352 0.000 1.307 104 G CA -0.279 44.966 45.100 0.243 0.000 1.016 104 G HN 0.489 nan 8.290 nan 0.000 0.503 105 Q N -0.408 119.544 119.800 0.253 0.000 2.378 105 Q HA 0.230 4.585 4.340 0.025 0.000 0.205 105 Q C 0.871 177.038 176.000 0.278 0.000 0.954 105 Q CA 1.152 57.105 55.803 0.250 0.000 0.901 105 Q CB -0.465 28.356 28.738 0.139 0.000 0.981 105 Q HN 1.900 nan 8.270 nan 0.000 0.483 106 G N -0.031 108.887 108.800 0.196 0.000 2.675 106 G HA2 -0.104 3.871 3.960 0.025 0.000 0.686 106 G HA3 -0.104 3.871 3.960 0.025 0.000 0.686 106 G C -1.180 173.704 174.900 -0.026 0.000 1.215 106 G CA -0.194 44.844 45.100 -0.104 0.000 0.777 106 G HN 0.366 nan 8.290 nan 0.000 0.638 107 T N 1.215 115.761 114.554 -0.014 0.000 2.881 107 T HA 0.593 4.958 4.350 0.025 0.000 0.290 107 T C -0.105 174.623 174.700 0.046 0.000 1.000 107 T CA -0.633 61.486 62.100 0.032 0.000 0.978 107 T CB 1.114 70.024 68.868 0.069 0.000 0.997 107 T HN 0.945 nan 8.240 nan 0.000 0.443 108 L N 6.076 127.311 121.223 0.021 0.000 2.281 108 L HA 0.599 4.954 4.340 0.025 0.000 0.285 108 L C -0.884 176.008 176.870 0.037 0.000 1.074 108 L CA -0.448 54.414 54.840 0.037 0.000 0.817 108 L CB 0.952 43.008 42.059 -0.004 0.000 1.168 108 L HN 0.459 nan 8.230 nan 0.000 0.434 109 V N 4.077 124.049 119.914 0.097 0.000 2.384 109 V HA 0.358 4.493 4.120 0.025 0.000 0.287 109 V C 0.094 176.245 176.094 0.094 0.000 1.020 109 V CA -0.475 61.850 62.300 0.041 0.000 0.850 109 V CB 1.803 33.577 31.823 -0.082 0.000 0.987 109 V HN 0.762 nan 8.190 nan 0.000 0.436 110 T N 4.600 119.192 114.554 0.063 0.000 2.770 110 T HA 0.509 4.874 4.350 0.025 0.000 0.283 110 T C -0.296 174.484 174.700 0.133 0.000 0.988 110 T CA -0.365 61.797 62.100 0.103 0.000 0.957 110 T CB 1.500 70.398 68.868 0.049 0.000 0.930 110 T HN 0.334 nan 8.240 nan 0.000 0.443 111 V N 3.317 123.325 119.914 0.156 0.000 2.328 111 V HA 0.746 4.881 4.120 0.025 0.000 0.278 111 V C 0.129 176.323 176.094 0.167 0.000 1.021 111 V CA -0.379 62.004 62.300 0.139 0.000 0.838 111 V CB 0.982 32.873 31.823 0.114 0.000 0.999 111 V HN 0.918 nan 8.190 nan 0.000 0.447 112 S N 2.733 118.534 115.700 0.169 0.000 2.565 112 S HA 0.408 4.893 4.470 0.025 0.000 0.269 112 S C 0.679 175.307 174.600 0.047 0.000 1.153 112 S CA -0.235 58.040 58.200 0.125 0.000 0.835 112 S CB 2.354 65.693 63.200 0.232 0.000 1.122 112 S HN 0.529 nan 8.310 nan 0.000 0.462 113 S N 1.245 116.924 115.700 -0.035 0.000 2.527 113 S HA 0.310 4.795 4.470 0.025 0.000 0.222 113 S C 0.836 175.371 174.600 -0.109 0.000 0.985 113 S CA 0.428 58.596 58.200 -0.054 0.000 0.921 113 S CB -0.215 62.950 63.200 -0.057 0.000 0.772 113 S HN 0.928 nan 8.310 nan 0.000 0.529 114 A N 1.835 124.504 122.820 -0.252 0.000 2.511 114 A HA 0.407 4.742 4.320 0.025 0.000 0.242 114 A C 0.574 178.081 177.584 -0.128 0.000 1.069 114 A CA -0.069 51.732 52.037 -0.393 0.000 0.763 114 A CB 0.155 18.454 19.000 -1.168 0.000 1.001 114 A HN 0.279 nan 8.150 nan 0.000 0.498 115 S N 0.791 116.459 115.700 -0.053 0.000 2.603 115 S HA 0.325 4.810 4.470 0.025 0.000 0.268 115 S C 0.673 175.384 174.600 0.186 0.000 1.317 115 S CA -0.345 57.894 58.200 0.065 0.000 1.012 115 S CB 0.585 63.811 63.200 0.043 0.000 0.926 115 S HN 0.793 nan 8.310 nan 0.000 0.539 116 T N 3.237 117.923 114.554 0.221 0.000 2.934 116 T HA 0.147 4.512 4.350 0.025 0.000 0.306 116 T C 0.082 174.929 174.700 0.246 0.000 1.042 116 T CA 0.477 62.744 62.100 0.278 0.000 1.145 116 T CB -0.043 68.937 68.868 0.187 0.000 0.982 116 T HN 0.460 nan 8.240 nan 0.000 0.544 117 K N 1.553 122.148 120.400 0.325 0.000 2.565 117 K HA 0.469 4.804 4.320 0.025 0.000 0.251 117 K C -0.051 176.676 176.600 0.211 0.000 0.956 117 K CA -0.640 55.783 56.287 0.228 0.000 0.809 117 K CB 1.419 34.023 32.500 0.173 0.000 1.267 117 K HN 0.763 nan 8.250 nan 0.000 0.438 118 G N 3.861 112.757 108.800 0.160 0.000 2.503 118 G HA2 0.331 4.306 3.960 0.025 0.000 0.257 118 G HA3 0.331 4.306 3.960 0.025 0.000 0.257 118 G C -2.392 172.505 174.900 -0.004 0.000 1.214 118 G CA -0.918 44.232 45.100 0.084 0.000 0.839 118 G HN 0.404 nan 8.290 nan 0.000 0.559 119 P HA 0.213 nan 4.420 nan 0.000 0.277 119 P C -0.148 177.091 177.300 -0.102 0.000 1.240 119 P CA -0.368 62.706 63.100 -0.043 0.000 0.798 119 P CB 1.333 32.966 31.700 -0.112 0.000 0.979 120 S N 0.301 115.914 115.700 -0.144 0.000 2.580 120 S HA 0.331 4.816 4.470 0.025 0.000 0.274 120 S C 0.009 174.291 174.600 -0.530 0.000 1.329 120 S CA -0.419 57.547 58.200 -0.390 0.000 1.036 120 S CB 0.354 63.275 63.200 -0.465 0.000 0.919 120 S HN 0.239 nan 8.310 nan 0.000 0.515 121 V N 4.148 123.655 119.914 -0.680 0.000 2.447 121 V HA 0.482 4.617 4.120 0.025 0.000 0.292 121 V C -1.252 174.531 176.094 -0.518 0.000 1.021 121 V CA -0.601 61.419 62.300 -0.468 0.000 0.850 121 V CB 0.611 32.287 31.823 -0.245 0.000 1.005 121 V HN 0.704 nan 8.190 nan 0.000 0.426 122 F N 5.867 125.839 119.950 0.037 0.000 2.480 122 F HA 0.696 5.228 4.527 0.008 0.000 0.329 122 F C -2.143 173.693 175.800 0.061 0.000 1.091 122 F CA -3.024 55.003 58.000 0.044 0.000 0.972 122 F CB 1.856 40.883 39.000 0.047 0.000 1.150 122 F HN 0.259 nan 8.300 nan 0.000 0.467 123 P HA 0.228 nan 4.420 nan 0.000 0.275 123 P C -0.861 176.553 177.300 0.190 0.000 1.227 123 P CA -0.137 63.085 63.100 0.203 0.000 0.781 123 P CB 1.109 32.909 31.700 0.167 0.000 0.906 124 L N 2.251 123.587 121.223 0.188 0.000 2.321 124 L HA 0.439 4.794 4.340 0.025 0.000 0.272 124 L C 0.830 177.773 176.870 0.121 0.000 1.050 124 L CA -0.832 54.095 54.840 0.145 0.000 0.893 124 L CB 0.579 42.731 42.059 0.154 0.000 1.272 124 L HN 0.362 nan 8.230 nan 0.000 0.435 125 A N 5.172 128.050 122.820 0.097 0.000 2.477 125 A HA 0.494 4.829 4.320 0.025 0.000 0.246 125 A C -2.109 175.507 177.584 0.054 0.000 1.078 125 A CA -0.965 51.122 52.037 0.083 0.000 0.770 125 A CB -0.332 18.712 19.000 0.073 0.000 1.011 125 A HN 0.373 nan 8.150 nan 0.000 0.494 126 P HA 0.223 nan 4.420 nan 0.000 0.271 126 P C -0.154 177.160 177.300 0.023 0.000 1.216 126 P CA 0.194 63.304 63.100 0.016 0.000 0.776 126 P CB 1.129 32.827 31.700 -0.002 0.000 0.881 127 S N 0.179 115.888 115.700 0.015 0.000 2.819 127 S HA 0.339 4.824 4.470 0.025 0.000 0.299 127 S C 1.228 175.834 174.600 0.010 0.000 1.192 127 S CA 0.117 58.326 58.200 0.016 0.000 0.847 127 S CB 0.547 63.757 63.200 0.018 0.000 1.224 127 S HN 0.365 nan 8.310 nan 0.000 0.537 128 S N 0.640 116.346 115.700 0.010 0.000 2.423 128 S HA -0.022 4.463 4.470 0.025 0.000 0.231 128 S C 1.244 175.848 174.600 0.006 0.000 1.014 128 S CA 0.523 58.728 58.200 0.008 0.000 0.965 128 S CB -0.572 62.633 63.200 0.008 0.000 0.785 128 S HN 0.608 nan 8.310 nan 0.000 0.495 129 K N 1.905 122.309 120.400 0.007 0.000 2.486 129 K HA 0.136 4.471 4.320 0.025 0.000 0.194 129 K C 1.369 177.973 176.600 0.007 0.000 1.033 129 K CA 0.852 57.143 56.287 0.007 0.000 1.004 129 K CB -0.070 32.434 32.500 0.008 0.000 0.798 129 K HN 0.641 nan 8.250 nan 0.000 0.495 130 S N -0.521 115.182 115.700 0.006 0.000 2.741 130 S HA 0.193 4.678 4.470 0.025 0.000 0.247 130 S C -0.139 174.457 174.600 -0.006 0.000 1.050 130 S CA -0.650 57.551 58.200 0.002 0.000 1.025 130 S CB 0.433 63.635 63.200 0.004 0.000 0.897 130 S HN -0.108 nan 8.310 nan 0.000 0.508 131 T N 1.757 116.309 114.554 -0.003 0.000 2.881 131 T HA 0.677 5.042 4.350 0.025 0.000 0.291 131 T C -1.218 173.480 174.700 -0.004 0.000 0.990 131 T CA -0.460 61.636 62.100 -0.006 0.000 0.976 131 T CB 1.694 70.560 68.868 -0.003 0.000 0.970 131 T HN 0.261 nan 8.240 nan 0.000 0.438 132 S N 2.294 117.990 115.700 -0.006 0.000 2.572 132 S HA 0.719 5.204 4.470 0.025 0.000 0.274 132 S C 0.544 175.142 174.600 -0.005 0.000 1.150 132 S CA 0.540 58.738 58.200 -0.003 0.000 0.944 132 S CB 0.814 64.013 63.200 -0.001 0.000 1.071 132 S HN 1.391 nan 8.310 nan 0.000 0.479 133 G N 3.599 112.397 108.800 -0.002 0.000 2.566 133 G HA2 -0.178 3.797 3.960 0.025 0.000 0.280 133 G HA3 -0.178 3.797 3.960 0.025 0.000 0.280 133 G C 0.689 175.587 174.900 -0.004 0.000 1.225 133 G CA 0.211 45.309 45.100 -0.003 0.000 0.966 133 G HN 1.819 nan 8.290 nan 0.000 0.560 134 G N -0.278 108.519 108.800 -0.005 0.000 3.518 134 G HA2 0.502 4.477 3.960 0.025 0.000 0.273 134 G HA3 0.502 4.477 3.960 0.025 0.000 0.273 134 G C 0.249 175.143 174.900 -0.010 0.000 1.199 134 G CA 1.270 46.368 45.100 -0.004 0.000 0.899 134 G HN 0.875 nan 8.290 nan 0.000 0.533 135 T N 0.408 114.952 114.554 -0.016 0.000 2.861 135 T HA 0.674 5.039 4.350 0.025 0.000 0.287 135 T C -0.461 174.218 174.700 -0.036 0.000 1.003 135 T CA -0.215 61.867 62.100 -0.031 0.000 0.977 135 T CB 2.011 70.861 68.868 -0.031 0.000 0.996 135 T HN 0.294 nan 8.240 nan 0.000 0.448 136 A N 1.918 124.702 122.820 -0.060 0.000 2.355 136 A HA 0.886 5.221 4.320 0.025 0.000 0.317 136 A C -0.257 177.263 177.584 -0.108 0.000 1.094 136 A CA -0.839 51.158 52.037 -0.066 0.000 0.764 136 A CB 1.057 20.022 19.000 -0.058 0.000 1.230 136 A HN 1.031 nan 8.150 nan 0.000 0.448 137 A N 1.689 124.461 122.820 -0.079 0.000 2.301 137 A HA 0.774 5.109 4.320 0.025 0.000 0.312 137 A C -0.346 177.182 177.584 -0.092 0.000 1.182 137 A CA -0.302 51.680 52.037 -0.092 0.000 0.826 137 A CB 0.107 19.090 19.000 -0.029 0.000 1.134 137 A HN 1.959 nan 8.150 nan 0.000 0.501 138 L N -0.259 120.876 121.223 -0.147 0.000 2.491 138 L HA 1.078 5.433 4.340 0.025 0.000 0.254 138 L C -0.041 176.799 176.870 -0.050 0.000 1.048 138 L CA -0.112 54.677 54.840 -0.084 0.000 0.855 138 L CB 1.601 43.587 42.059 -0.123 0.000 1.466 138 L HN 1.172 nan 8.230 nan 0.000 0.409 139 G N -1.180 107.714 108.800 0.156 0.000 2.561 139 G HA2 0.581 4.556 3.960 0.025 0.000 0.310 139 G HA3 0.581 4.556 3.960 0.025 0.000 0.310 139 G C -2.020 173.160 174.900 0.467 0.000 1.292 139 G CA -0.400 44.930 45.100 0.384 0.000 0.811 139 G HN 0.807 nan 8.290 nan 0.000 0.482 140 c N -0.377 118.475 118.600 0.421 0.000 2.535 140 c HA 0.672 5.257 4.570 0.025 0.000 0.319 140 c C -0.410 173.803 174.090 0.204 0.000 1.171 140 c CA -0.580 55.886 56.329 0.228 0.000 1.394 140 c CB 0.628 43.164 42.510 0.044 0.000 1.990 140 c HN 0.800 nan 8.230 nan 0.000 0.466 141 L N 4.539 125.878 121.223 0.195 0.000 2.265 141 L HA 0.680 5.035 4.340 0.025 0.000 0.288 141 L C -0.519 176.424 176.870 0.121 0.000 1.058 141 L CA 0.331 55.290 54.840 0.198 0.000 0.809 141 L CB 0.996 43.213 42.059 0.263 0.000 1.179 141 L HN 0.525 nan 8.230 nan 0.000 0.429 142 V N 5.992 125.979 119.914 0.121 0.000 2.275 142 V HA 0.431 4.566 4.120 0.025 0.000 0.272 142 V C 0.027 176.244 176.094 0.205 0.000 1.028 142 V CA -0.629 61.716 62.300 0.074 0.000 0.810 142 V CB 0.574 32.413 31.823 0.027 0.000 1.043 142 V HN 0.741 nan 8.190 nan 0.000 0.453 143 K N 2.986 123.473 120.400 0.145 0.000 2.270 143 K HA 0.444 4.779 4.320 0.025 0.000 0.255 143 K C -0.831 175.864 176.600 0.158 0.000 0.936 143 K CA -0.504 55.892 56.287 0.181 0.000 0.809 143 K CB 1.161 33.794 32.500 0.223 0.000 1.131 143 K HN 0.641 nan 8.250 nan 0.000 0.427 144 D N 2.387 122.856 120.400 0.115 0.000 2.778 144 D HA -0.197 4.458 4.640 0.025 0.000 0.246 144 D C -1.124 175.239 176.300 0.106 0.000 1.107 144 D CA 1.089 55.128 54.000 0.064 0.000 0.732 144 D CB -1.539 39.305 40.800 0.074 0.000 1.055 144 D HN 0.511 nan 8.370 nan 0.000 0.429 145 Y N -1.567 118.766 120.300 0.055 0.000 2.587 145 Y HA 0.827 5.391 4.550 0.023 0.000 0.337 145 Y C -0.915 175.132 175.900 0.245 0.000 1.065 145 Y CA -1.640 56.443 58.100 -0.028 0.000 1.126 145 Y CB 1.575 39.809 38.460 -0.377 0.000 1.279 145 Y HN -0.041 nan 8.280 nan 0.000 0.489 146 F N 2.574 122.656 119.950 0.221 0.000 2.654 146 F HA 0.539 5.080 4.527 0.022 0.000 0.314 146 F C -2.861 173.196 175.800 0.427 0.000 1.116 146 F CA -1.904 56.291 58.000 0.325 0.000 1.017 146 F CB 2.274 41.374 39.000 0.167 0.000 1.285 146 F HN 0.447 nan 8.300 nan 0.000 0.448 147 P HA 0.177 nan 4.420 nan 0.000 0.302 147 P C -0.800 176.476 177.300 -0.040 0.000 1.307 147 P CA -0.197 62.593 63.100 -0.516 0.000 0.754 147 P CB 0.808 32.241 31.700 -0.445 0.000 1.298 148 E N 0.163 120.147 120.200 -0.361 0.000 2.422 148 E HA 0.142 4.507 4.350 0.025 0.000 0.260 148 E C -1.789 174.763 176.600 -0.080 0.000 1.108 148 E CA -0.703 55.567 56.400 -0.216 0.000 0.943 148 E CB -0.490 28.951 29.700 -0.432 0.000 0.961 148 E HN 0.417 nan 8.360 nan 0.000 0.443 149 P HA 0.320 nan 4.420 nan 0.000 0.287 149 P C -0.827 176.466 177.300 -0.013 0.000 1.292 149 P CA -0.653 62.431 63.100 -0.026 0.000 0.879 149 P CB 1.274 32.944 31.700 -0.051 0.000 1.214 150 V N 0.615 120.452 119.914 -0.127 0.000 2.667 150 V HA 0.550 4.685 4.120 0.025 0.000 0.308 150 V C 0.243 176.262 176.094 -0.126 0.000 1.048 150 V CA -0.232 61.926 62.300 -0.235 0.000 0.928 150 V CB 1.944 33.399 31.823 -0.613 0.000 1.004 150 V HN 0.868 nan 8.190 nan 0.000 0.444 151 T N 1.875 116.364 114.554 -0.109 0.000 2.885 151 T HA 0.829 5.194 4.350 0.025 0.000 0.285 151 T C -0.934 173.709 174.700 -0.095 0.000 1.019 151 T CA -0.683 61.371 62.100 -0.077 0.000 1.010 151 T CB 1.695 70.529 68.868 -0.058 0.000 1.022 151 T HN 0.369 nan 8.240 nan 0.000 0.466 152 V N 2.462 122.333 119.914 -0.072 0.000 2.656 152 V HA 0.807 4.942 4.120 0.025 0.000 0.307 152 V C 0.057 176.097 176.094 -0.090 0.000 1.051 152 V CA -0.812 61.419 62.300 -0.115 0.000 0.893 152 V CB 1.651 33.418 31.823 -0.095 0.000 0.999 152 V HN 1.293 nan 8.190 nan 0.000 0.426 153 S N 2.473 118.068 115.700 -0.173 0.000 2.632 153 S HA 0.834 5.319 4.470 0.025 0.000 0.289 153 S C -1.781 172.666 174.600 -0.254 0.000 1.115 153 S CA -0.754 57.393 58.200 -0.088 0.000 0.889 153 S CB 1.974 65.153 63.200 -0.036 0.000 1.116 153 S HN 0.558 nan 8.310 nan 0.000 0.486 154 W N 0.871 122.177 121.300 0.010 0.000 2.656 154 W HA 0.518 5.198 4.660 0.033 0.000 0.327 154 W C -0.313 176.230 176.519 0.040 0.000 1.041 154 W CA -0.245 57.120 57.345 0.034 0.000 1.229 154 W CB 1.059 30.542 29.460 0.037 0.000 1.397 154 W HN 0.841 nan 8.180 nan 0.000 0.479 155 N N 2.089 120.939 118.700 0.251 0.000 2.699 155 N HA -0.239 4.516 4.740 0.025 0.000 0.256 155 N C 0.243 175.804 175.510 0.084 0.000 0.993 155 N CA 1.641 54.782 53.050 0.151 0.000 0.759 155 N CB -1.631 36.959 38.487 0.172 0.000 0.906 155 N HN 0.536 nan 8.380 nan 0.000 0.541 156 S N -2.578 113.147 115.700 0.041 0.000 3.419 156 S HA -0.173 4.312 4.470 0.025 0.000 0.350 156 S C 1.428 176.045 174.600 0.029 0.000 1.128 156 S CA 1.980 60.189 58.200 0.015 0.000 0.999 156 S CB -1.492 61.712 63.200 0.005 0.000 0.923 156 S HN 1.614 nan 8.310 nan 0.000 0.522 157 G N -0.774 108.061 108.800 0.058 0.000 2.194 157 G HA2 -0.097 3.878 3.960 0.025 0.000 0.236 157 G HA3 -0.097 3.878 3.960 0.025 0.000 0.236 157 G C 0.848 175.785 174.900 0.063 0.000 0.987 157 G CA 0.854 45.989 45.100 0.058 0.000 0.635 157 G HN 1.557 nan 8.290 nan 0.000 0.520 158 A N -0.689 122.173 122.820 0.070 0.000 1.930 158 A HA 0.509 4.844 4.320 0.025 0.000 0.217 158 A C 1.305 178.935 177.584 0.077 0.000 1.175 158 A CA 1.728 53.801 52.037 0.062 0.000 0.627 158 A CB -0.025 19.007 19.000 0.054 0.000 0.815 158 A HN 1.275 nan 8.150 nan 0.000 0.443 159 L N 1.307 122.604 121.223 0.125 0.000 2.259 159 L HA 0.418 4.773 4.340 0.025 0.000 0.288 159 L C 1.004 177.930 176.870 0.095 0.000 1.051 159 L CA 0.986 55.898 54.840 0.121 0.000 0.824 159 L CB 0.992 43.170 42.059 0.198 0.000 1.206 159 L HN 0.313 nan 8.230 nan 0.000 0.429 160 T N -0.945 113.627 114.554 0.030 0.000 2.954 160 T HA 0.163 4.528 4.350 0.025 0.000 0.252 160 T C 0.807 175.470 174.700 -0.062 0.000 0.983 160 T CA 0.362 62.464 62.100 0.002 0.000 0.941 160 T CB -0.059 68.817 68.868 0.013 0.000 1.141 160 T HN 0.464 nan 8.240 nan 0.000 0.500 161 S N 0.895 116.554 115.700 -0.068 0.000 2.531 161 S HA 0.459 4.944 4.470 0.025 0.000 0.279 161 S C 1.553 176.047 174.600 -0.176 0.000 1.305 161 S CA 0.617 58.759 58.200 -0.098 0.000 1.058 161 S CB -0.395 62.767 63.200 -0.063 0.000 0.899 161 S HN 1.424 nan 8.310 nan 0.000 0.493 162 G N 3.056 111.720 108.800 -0.227 0.000 2.153 162 G HA2 -0.213 3.762 3.960 0.025 0.000 0.252 162 G HA3 -0.213 3.762 3.960 0.025 0.000 0.252 162 G C 0.060 174.620 174.900 -0.567 0.000 0.994 162 G CA 0.217 45.105 45.100 -0.354 0.000 0.698 162 G HN 0.960 nan 8.290 nan 0.000 0.521 163 V N 2.399 122.014 119.914 -0.498 0.000 2.461 163 V HA 0.500 4.635 4.120 0.025 0.000 0.275 163 V C 0.133 175.909 176.094 -0.530 0.000 1.047 163 V CA -0.560 61.472 62.300 -0.445 0.000 0.955 163 V CB 1.256 32.965 31.823 -0.190 0.000 0.988 163 V HN 0.371 nan 8.190 nan 0.000 0.471 164 H N 2.389 121.356 119.070 -0.171 0.000 2.727 164 H HA 0.439 5.010 4.556 0.025 0.000 0.330 164 H C -0.476 174.656 175.328 -0.327 0.000 0.986 164 H CA -0.522 55.353 56.048 -0.288 0.000 1.251 164 H CB 1.936 31.452 29.762 -0.410 0.000 1.493 164 H HN 0.525 nan 8.280 nan 0.000 0.515 165 T N 4.877 119.339 114.554 -0.153 0.000 2.809 165 T HA 0.310 4.675 4.350 0.025 0.000 0.296 165 T C 0.294 174.921 174.700 -0.121 0.000 1.015 165 T CA -0.547 61.514 62.100 -0.064 0.000 0.954 165 T CB 0.169 69.072 68.868 0.057 0.000 0.950 165 T HN 0.186 nan 8.240 nan 0.000 0.450 166 F N 3.609 123.632 119.950 0.122 0.000 2.410 166 F HA 0.364 4.905 4.527 0.023 0.000 0.334 166 F C -1.565 174.291 175.800 0.094 0.000 1.134 166 F CA -2.152 55.907 58.000 0.097 0.000 1.227 166 F CB 0.096 39.152 39.000 0.093 0.000 1.194 166 F HN 0.333 nan 8.300 nan 0.000 0.571 167 P HA 0.102 nan 4.420 nan 0.000 0.267 167 P C -0.923 176.506 177.300 0.215 0.000 1.200 167 P CA -0.328 62.886 63.100 0.191 0.000 0.772 167 P CB 0.389 32.183 31.700 0.156 0.000 0.855 168 A N 2.250 125.185 122.820 0.191 0.000 2.445 168 A HA 0.426 4.761 4.320 0.025 0.000 0.242 168 A C 0.259 177.976 177.584 0.222 0.000 1.075 168 A CA -0.164 52.010 52.037 0.227 0.000 0.777 168 A CB -0.279 18.842 19.000 0.202 0.000 1.013 168 A HN 0.473 nan 8.150 nan 0.000 0.493 169 V N 1.297 121.335 119.914 0.206 0.000 2.769 169 V HA 0.642 4.777 4.120 0.025 0.000 0.312 169 V C -0.054 176.114 176.094 0.123 0.000 1.058 169 V CA -1.103 61.290 62.300 0.155 0.000 0.952 169 V CB 1.549 33.418 31.823 0.077 0.000 1.019 169 V HN 0.806 nan 8.190 nan 0.000 0.445 170 L N 3.357 124.596 121.223 0.026 0.000 2.281 170 L HA 0.413 4.769 4.340 0.025 0.000 0.285 170 L C 0.480 177.285 176.870 -0.107 0.000 1.074 170 L CA 0.005 54.736 54.840 -0.181 0.000 0.817 170 L CB 1.256 43.198 42.059 -0.195 0.000 1.168 170 L HN 0.896 nan 8.230 nan 0.000 0.434 171 Q N 1.104 120.826 119.800 -0.129 0.000 2.318 171 Q HA 0.095 4.450 4.340 0.025 0.000 0.222 171 Q C 1.297 177.249 176.000 -0.080 0.000 1.003 171 Q CA -0.058 55.699 55.803 -0.077 0.000 0.936 171 Q CB 1.167 29.867 28.738 -0.063 0.000 1.204 171 Q HN 0.788 nan 8.270 nan 0.000 0.524 172 S N -0.623 115.044 115.700 -0.055 0.000 2.419 172 S HA -0.190 4.295 4.470 0.025 0.000 0.235 172 S C 1.786 176.347 174.600 -0.066 0.000 1.019 172 S CA 1.379 59.548 58.200 -0.052 0.000 0.982 172 S CB -0.400 62.779 63.200 -0.036 0.000 0.789 172 S HN 0.670 nan 8.310 nan 0.000 0.490 173 S N 0.894 116.551 115.700 -0.072 0.000 2.507 173 S HA 0.307 4.792 4.470 0.025 0.000 0.235 173 S C 1.767 176.287 174.600 -0.132 0.000 0.988 173 S CA 0.664 58.812 58.200 -0.086 0.000 0.944 173 S CB -0.955 62.204 63.200 -0.070 0.000 0.762 173 S HN 1.489 nan 8.310 nan 0.000 0.526 174 G N 0.021 108.727 108.800 -0.157 0.000 2.176 174 G HA2 -0.187 3.789 3.960 0.025 0.000 0.253 174 G HA3 -0.187 3.789 3.960 0.025 0.000 0.253 174 G C -0.229 174.496 174.900 -0.291 0.000 0.979 174 G CA 0.265 45.231 45.100 -0.223 0.000 0.641 174 G HN 0.445 nan 8.290 nan 0.000 0.530 175 L N -0.075 121.017 121.223 -0.219 0.000 2.344 175 L HA 0.737 5.092 4.340 0.025 0.000 0.272 175 L C 0.483 177.194 176.870 -0.265 0.000 1.035 175 L CA -1.950 52.798 54.840 -0.153 0.000 0.807 175 L CB 0.657 42.670 42.059 -0.076 0.000 1.237 175 L HN 0.124 nan 8.230 nan 0.000 0.442 176 Y N 0.076 120.234 120.300 -0.237 0.000 2.307 176 Y HA 0.532 5.096 4.550 0.023 0.000 0.324 176 Y C 0.687 176.298 175.900 -0.483 0.000 1.238 176 Y CA 0.148 57.954 58.100 -0.491 0.000 1.280 176 Y CB 1.549 39.421 38.460 -0.980 0.000 1.248 176 Y HN 0.527 nan 8.280 nan 0.000 0.508 177 S N 2.622 118.314 115.700 -0.015 0.000 2.536 177 S HA 0.807 5.292 4.470 0.025 0.000 0.271 177 S C -1.759 172.982 174.600 0.235 0.000 1.134 177 S CA -0.678 57.607 58.200 0.142 0.000 0.897 177 S CB 0.467 63.728 63.200 0.102 0.000 1.094 177 S HN 0.571 nan 8.310 nan 0.000 0.473 178 L N 1.045 122.449 121.223 0.303 0.000 2.409 178 L HA 0.918 5.274 4.340 0.025 0.000 0.255 178 L C -0.519 176.500 176.870 0.247 0.000 1.027 178 L CA -0.574 54.425 54.840 0.266 0.000 0.834 178 L CB 1.494 43.730 42.059 0.295 0.000 1.426 178 L HN 0.420 nan 8.230 nan 0.000 0.411 179 S N -0.050 115.826 115.700 0.294 0.000 2.568 179 S HA 0.793 5.278 4.470 0.025 0.000 0.302 179 S C -0.840 174.032 174.600 0.452 0.000 1.082 179 S CA -0.567 57.834 58.200 0.335 0.000 1.009 179 S CB 1.667 65.039 63.200 0.286 0.000 1.069 179 S HN 0.824 nan 8.310 nan 0.000 0.500 180 S N 1.766 117.693 115.700 0.377 0.000 2.502 180 S HA 0.761 5.246 4.470 0.025 0.000 0.304 180 S C -0.664 174.203 174.600 0.445 0.000 1.097 180 S CA -0.607 57.827 58.200 0.389 0.000 1.045 180 S CB 0.456 63.898 63.200 0.405 0.000 1.019 180 S HN 0.686 nan 8.310 nan 0.000 0.481 181 V N 2.285 122.356 119.914 0.263 0.000 3.074 181 V HA 1.011 5.146 4.120 0.025 0.000 0.314 181 V C -0.698 175.249 176.094 -0.245 0.000 1.117 181 V CA -0.741 61.607 62.300 0.080 0.000 1.014 181 V CB 1.540 33.464 31.823 0.169 0.000 1.057 181 V HN 0.743 nan 8.190 nan 0.000 0.438 182 V N 1.664 121.319 119.914 -0.432 0.000 2.891 182 V HA 0.750 4.885 4.120 0.025 0.000 0.304 182 V C -0.270 175.568 176.094 -0.426 0.000 1.171 182 V CA 0.533 62.484 62.300 -0.582 0.000 0.943 182 V CB 2.587 33.795 31.823 -1.024 0.000 1.037 182 V HN 1.487 nan 8.190 nan 0.000 0.427 183 T N 3.764 118.124 114.554 -0.323 0.000 2.829 183 T HA 0.831 5.196 4.350 0.025 0.000 0.282 183 T C -0.408 174.142 174.700 -0.249 0.000 0.990 183 T CA -0.269 61.691 62.100 -0.233 0.000 1.028 183 T CB 1.375 70.168 68.868 -0.126 0.000 0.951 183 T HN 1.590 nan 8.240 nan 0.000 0.460 184 V N -0.871 118.902 119.914 -0.235 0.000 3.078 184 V HA 0.797 4.932 4.120 0.025 0.000 0.311 184 V C -3.218 172.822 176.094 -0.090 0.000 1.138 184 V CA -3.387 58.799 62.300 -0.190 0.000 1.007 184 V CB 1.579 33.196 31.823 -0.345 0.000 1.045 184 V HN 0.630 nan 8.190 nan 0.000 0.432 185 P HA 0.167 nan 4.420 nan 0.000 0.264 185 P C 0.934 178.240 177.300 0.010 0.000 1.193 185 P CA 0.516 63.615 63.100 -0.003 0.000 0.763 185 P CB 0.845 32.557 31.700 0.020 0.000 0.810 186 S N 1.218 116.919 115.700 0.002 0.000 2.474 186 S HA -0.134 4.351 4.470 0.025 0.000 0.235 186 S C 1.697 176.316 174.600 0.030 0.000 0.997 186 S CA 1.076 59.283 58.200 0.011 0.000 0.949 186 S CB -1.027 62.174 63.200 0.002 0.000 0.766 186 S HN 0.509 nan 8.310 nan 0.000 0.517 187 S N 2.361 118.079 115.700 0.029 0.000 2.453 187 S HA -0.089 4.396 4.470 0.025 0.000 0.231 187 S C 1.958 176.587 174.600 0.048 0.000 1.005 187 S CA 0.889 59.109 58.200 0.033 0.000 0.949 187 S CB -0.833 62.381 63.200 0.023 0.000 0.774 187 S HN 0.755 nan 8.310 nan 0.000 0.510 188 S N 1.264 117.008 115.700 0.074 0.000 2.428 188 S HA 0.135 4.620 4.470 0.025 0.000 0.230 188 S C 0.577 175.260 174.600 0.139 0.000 1.014 188 S CA -0.181 58.084 58.200 0.109 0.000 0.957 188 S CB -0.806 62.507 63.200 0.189 0.000 0.784 188 S HN 0.317 nan 8.310 nan 0.000 0.499 189 L N 2.767 124.080 121.223 0.149 0.000 2.513 189 L HA 0.454 4.809 4.340 0.025 0.000 0.272 189 L C 1.601 178.520 176.870 0.081 0.000 1.187 189 L CA 1.444 56.370 54.840 0.144 0.000 0.895 189 L CB -0.245 41.875 42.059 0.102 0.000 1.147 189 L HN 0.543 nan 8.230 nan 0.000 0.483 190 G N 2.096 110.936 108.800 0.067 0.000 2.493 190 G HA2 -0.321 3.654 3.960 0.025 0.000 0.206 190 G HA3 -0.321 3.654 3.960 0.025 0.000 0.206 190 G C 0.846 175.755 174.900 0.015 0.000 1.109 190 G CA 0.463 45.585 45.100 0.037 0.000 0.689 190 G HN 0.655 nan 8.290 nan 0.000 0.516 191 T N -1.982 112.577 114.554 0.008 0.000 3.014 191 T HA 0.511 4.876 4.350 0.025 0.000 0.250 191 T C 0.778 175.443 174.700 -0.057 0.000 1.060 191 T CA 1.508 63.598 62.100 -0.015 0.000 1.040 191 T CB 0.692 69.556 68.868 -0.007 0.000 0.971 191 T HN 0.627 nan 8.240 nan 0.000 0.497 192 Q N 1.683 121.425 119.800 -0.096 0.000 2.337 192 Q HA 0.522 4.877 4.340 0.025 0.000 0.266 192 Q C -1.257 174.486 176.000 -0.428 0.000 1.023 192 Q CA -0.295 55.345 55.803 -0.271 0.000 0.829 192 Q CB 1.884 30.416 28.738 -0.344 0.000 1.306 192 Q HN 0.153 nan 8.270 nan 0.000 0.449 193 T N 4.119 118.427 114.554 -0.410 0.000 2.845 193 T HA 0.473 4.838 4.350 0.025 0.000 0.288 193 T C -1.121 173.308 174.700 -0.451 0.000 0.980 193 T CA 0.034 61.956 62.100 -0.298 0.000 1.071 193 T CB 0.197 68.996 68.868 -0.115 0.000 0.941 193 T HN 0.375 nan 8.240 nan 0.000 0.487 194 Y N 2.227 122.603 120.300 0.126 0.000 2.326 194 Y HA 0.594 5.157 4.550 0.021 0.000 0.329 194 Y C -0.034 176.031 175.900 0.275 0.000 0.973 194 Y CA -1.137 57.101 58.100 0.231 0.000 1.162 194 Y CB 1.057 39.647 38.460 0.217 0.000 1.147 194 Y HN 0.453 nan 8.280 nan 0.000 0.456 195 I N 3.863 124.670 120.570 0.395 0.000 2.499 195 I HA 0.349 4.534 4.170 0.025 0.000 0.288 195 I C -0.693 175.331 176.117 -0.156 0.000 1.048 195 I CA -0.933 60.436 61.300 0.115 0.000 1.062 195 I CB 1.461 39.486 38.000 0.041 0.000 1.238 195 I HN 0.694 nan 8.210 nan 0.000 0.426 196 c N 3.143 121.402 118.600 -0.568 0.000 2.369 196 c HA 0.570 5.155 4.570 0.025 0.000 0.358 196 c C -0.126 173.656 174.090 -0.513 0.000 1.274 196 c CA -0.771 54.922 56.329 -1.061 0.000 1.935 196 c CB -0.638 41.007 42.510 -1.440 0.000 2.431 196 c HN 0.785 nan 8.230 nan 0.000 0.545 197 N N 2.163 120.605 118.700 -0.430 0.000 2.437 197 N HA 0.556 5.311 4.740 0.025 0.000 0.259 197 N C -1.047 174.326 175.510 -0.229 0.000 0.983 197 N CA -0.456 52.447 53.050 -0.245 0.000 0.937 197 N CB 1.701 40.091 38.487 -0.161 0.000 1.122 197 N HN 0.639 nan 8.380 nan 0.000 0.499 198 V N 2.258 122.059 119.914 -0.189 0.000 2.409 198 V HA 0.330 4.465 4.120 0.025 0.000 0.291 198 V C -0.308 175.712 176.094 -0.123 0.000 1.020 198 V CA -0.833 61.365 62.300 -0.170 0.000 0.848 198 V CB 1.156 32.870 31.823 -0.182 0.000 0.990 198 V HN 0.730 nan 8.190 nan 0.000 0.430 199 N N 2.587 121.222 118.700 -0.108 0.000 2.392 199 N HA 0.363 5.118 4.740 0.025 0.000 0.283 199 N C -0.856 174.624 175.510 -0.050 0.000 1.003 199 N CA -0.573 52.432 53.050 -0.073 0.000 0.892 199 N CB 0.804 39.249 38.487 -0.070 0.000 1.193 199 N HN 0.863 nan 8.380 nan 0.000 0.487 200 H N 3.591 122.574 119.070 -0.145 0.000 2.736 200 H HA 0.146 4.717 4.556 0.024 0.000 0.271 200 H C 0.220 175.497 175.328 -0.084 0.000 1.184 200 H CA -0.554 55.404 56.048 -0.150 0.000 1.378 200 H CB 0.908 30.573 29.762 -0.161 0.000 1.428 200 H HN 0.559 nan 8.280 nan 0.000 0.500 201 K N 3.557 123.801 120.400 -0.261 0.000 2.020 201 K HA -0.091 4.244 4.320 0.025 0.000 0.212 201 K C -0.982 175.437 176.600 -0.301 0.000 1.050 201 K CA 1.541 57.693 56.287 -0.225 0.000 0.929 201 K CB -0.911 31.493 32.500 -0.159 0.000 0.714 201 K HN 0.495 nan 8.250 nan 0.000 0.443 202 P HA -0.176 nan 4.420 nan 0.000 0.217 202 P C 0.793 177.963 177.300 -0.217 0.000 1.151 202 P CA 1.837 64.721 63.100 -0.360 0.000 0.849 202 P CB -0.006 31.433 31.700 -0.434 0.000 0.787 203 S N -3.110 112.451 115.700 -0.232 0.000 2.557 203 S HA 0.155 4.640 4.470 0.025 0.000 0.223 203 S C 0.760 175.364 174.600 0.007 0.000 0.969 203 S CA -0.003 58.211 58.200 0.023 0.000 0.927 203 S CB -1.148 62.206 63.200 0.257 0.000 0.806 203 S HN 0.023 nan 8.310 nan 0.000 0.489 204 N N 1.087 119.755 118.700 -0.054 0.000 2.727 204 N HA -0.150 4.605 4.740 0.025 0.000 0.249 204 N C -1.044 174.462 175.510 -0.006 0.000 1.048 204 N CA 1.145 54.174 53.050 -0.035 0.000 0.714 204 N CB -1.727 36.745 38.487 -0.025 0.000 0.959 204 N HN 0.523 nan 8.380 nan 0.000 0.544 205 T N 1.107 115.671 114.554 0.017 0.000 2.795 205 T HA 0.391 4.756 4.350 0.025 0.000 0.282 205 T C 0.048 174.745 174.700 -0.005 0.000 0.980 205 T CA -0.347 61.769 62.100 0.027 0.000 1.012 205 T CB 1.490 70.404 68.868 0.076 0.000 0.936 205 T HN 0.141 nan 8.240 nan 0.000 0.457 206 K N 2.800 123.186 120.400 -0.024 0.000 2.578 206 K HA 0.593 4.928 4.320 0.025 0.000 0.250 206 K C -1.599 174.968 176.600 -0.054 0.000 0.955 206 K CA -0.535 55.725 56.287 -0.044 0.000 0.825 206 K CB 1.468 33.944 32.500 -0.041 0.000 1.151 206 K HN 0.348 nan 8.250 nan 0.000 0.432 207 V N 2.934 122.802 119.914 -0.077 0.000 2.540 207 V HA 0.377 4.512 4.120 0.025 0.000 0.302 207 V C -0.810 175.221 176.094 -0.105 0.000 1.035 207 V CA -0.972 61.276 62.300 -0.086 0.000 0.873 207 V CB 1.986 33.747 31.823 -0.103 0.000 0.992 207 V HN 0.695 nan 8.190 nan 0.000 0.428 208 D N 3.189 123.536 120.400 -0.089 0.000 2.278 208 D HA 0.566 5.221 4.640 0.025 0.000 0.245 208 D C -0.536 175.715 176.300 -0.082 0.000 1.052 208 D CA -0.563 53.378 54.000 -0.098 0.000 0.834 208 D CB 2.510 43.267 40.800 -0.072 0.000 1.194 208 D HN 0.377 nan 8.370 nan 0.000 0.481 209 K N 1.446 121.785 120.400 -0.101 0.000 2.545 209 K HA 0.212 4.547 4.320 0.025 0.000 0.252 209 K C -0.713 175.878 176.600 -0.015 0.000 0.948 209 K CA -0.718 55.536 56.287 -0.054 0.000 0.827 209 K CB 1.361 33.823 32.500 -0.063 0.000 1.128 209 K HN 0.123 nan 8.250 nan 0.000 0.429 210 K N 3.025 123.444 120.400 0.031 0.000 2.368 210 K HA 0.234 4.569 4.320 0.025 0.000 0.282 210 K C -0.943 175.734 176.600 0.129 0.000 1.035 210 K CA -0.386 55.952 56.287 0.084 0.000 0.973 210 K CB 0.594 33.135 32.500 0.068 0.000 0.957 210 K HN 0.330 nan 8.250 nan 0.000 0.474 211 V N 5.695 125.736 119.914 0.212 0.000 2.384 211 V HA 0.290 4.425 4.120 0.025 0.000 0.287 211 V C -0.416 175.807 176.094 0.215 0.000 1.020 211 V CA -0.529 61.909 62.300 0.230 0.000 0.850 211 V CB 1.050 33.071 31.823 0.331 0.000 0.987 211 V HN 0.974 nan 8.190 nan 0.000 0.436 212 E N 5.084 125.377 120.200 0.154 0.000 2.429 212 E HA 0.675 5.040 4.350 0.025 0.000 0.276 212 E C -3.121 173.538 176.600 0.099 0.000 0.953 212 E CA -2.478 54.001 56.400 0.131 0.000 0.787 212 E CB 2.057 31.819 29.700 0.105 0.000 1.307 212 E HN 0.340 nan 8.360 nan 0.000 0.458 213 P HA 0.056 nan 4.420 nan 0.000 0.269 213 P C -0.888 176.443 177.300 0.053 0.000 1.215 213 P CA -0.213 62.923 63.100 0.061 0.000 0.780 213 P CB 0.437 32.168 31.700 0.052 0.000 0.898 214 K N 1.371 121.797 120.400 0.044 0.000 2.249 214 K HA 0.197 4.532 4.320 0.025 0.000 0.280 214 K C 1.146 177.764 176.600 0.030 0.000 1.033 214 K CA -0.188 56.121 56.287 0.037 0.000 0.946 214 K CB 0.765 33.284 32.500 0.032 0.000 1.005 214 K HN 0.350 nan 8.250 nan 0.000 0.469 215 S N 1.402 117.119 115.700 0.028 0.000 2.349 215 S HA -0.105 4.380 4.470 0.025 0.000 0.216 215 S C 0.517 175.128 174.600 0.019 0.000 1.033 215 S CA 0.664 58.878 58.200 0.024 0.000 1.021 215 S CB -0.421 62.793 63.200 0.022 0.000 0.968 215 S HN 0.882 nan 8.310 nan 0.000 0.426 216 C N 0.000 119.310 119.300 0.016 0.000 2.653 216 C HA 0.000 4.475 4.460 0.025 0.000 0.325 216 C CA 0.000 59.026 59.018 0.013 0.000 1.963 216 C CB 0.000 27.747 27.740 0.012 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568