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 1y0l_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPKXX XSC 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 0.000 176.553 176.600 -0.078 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 2 V N 2.833 122.598 119.914 -0.250 0.000 2.485 2 V HA 0.187 4.307 4.120 0.000 0.000 0.287 2 V C 0.379 176.401 176.094 -0.119 0.000 1.022 2 V CA 0.573 62.684 62.300 -0.316 0.000 1.067 2 V CB 0.811 31.940 31.823 -1.156 0.000 0.967 2 V HN 0.333 nan 8.190 nan 0.000 0.479 3 K N 5.331 125.745 120.400 0.023 0.000 2.397 3 K HA 0.693 5.013 4.320 0.000 0.000 0.253 3 K C -1.403 175.242 176.600 0.076 0.000 0.932 3 K CA -0.705 55.608 56.287 0.044 0.000 0.795 3 K CB 2.103 34.615 32.500 0.020 0.000 1.159 3 K HN 0.513 nan 8.250 nan 0.000 0.424 4 L N 4.637 125.904 121.223 0.074 0.000 2.406 4 L HA 0.436 4.776 4.340 0.000 0.000 0.270 4 L C -1.269 175.630 176.870 0.049 0.000 0.982 4 L CA -0.904 53.971 54.840 0.059 0.000 0.843 4 L CB 1.431 43.531 42.059 0.067 0.000 1.225 4 L HN 0.334 nan 8.230 nan 0.000 0.412 5 L N 3.385 124.618 121.223 0.017 0.000 2.316 5 L HA 0.502 4.842 4.340 0.000 0.000 0.280 5 L C -0.282 176.609 176.870 0.034 0.000 1.006 5 L CA -0.040 54.818 54.840 0.029 0.000 0.836 5 L CB 1.467 43.532 42.059 0.010 0.000 1.221 5 L HN 0.438 nan 8.230 nan 0.000 0.418 6 E N 2.299 122.543 120.200 0.074 0.000 2.319 6 E HA 0.774 5.124 4.350 0.000 0.000 0.268 6 E C -0.594 176.058 176.600 0.088 0.000 1.050 6 E CA -0.305 56.167 56.400 0.122 0.000 0.878 6 E CB 1.415 31.231 29.700 0.193 0.000 1.066 6 E HN 0.652 nan 8.360 nan 0.000 0.406 7 S N -0.505 115.252 115.700 0.095 0.000 2.588 7 S HA 0.703 5.173 4.470 0.000 0.000 0.269 7 S C 0.455 175.069 174.600 0.022 0.000 1.157 7 S CA -0.436 57.789 58.200 0.042 0.000 0.824 7 S CB 1.511 64.728 63.200 0.028 0.000 1.126 7 S HN 0.986 nan 8.310 nan 0.000 0.464 8 G N -0.410 108.378 108.800 -0.019 0.000 2.184 8 G HA2 0.081 4.041 3.960 0.000 0.000 0.206 8 G HA3 0.081 4.041 3.960 0.000 0.000 0.206 8 G C 0.661 175.501 174.900 -0.100 0.000 0.995 8 G CA 0.117 45.182 45.100 -0.058 0.000 0.651 8 G HN 1.542 nan 8.290 nan 0.000 0.511 9 G N -0.484 108.264 108.800 -0.087 0.000 2.651 9 G HA2 0.785 4.745 3.960 0.000 0.000 0.260 9 G HA3 0.785 4.745 3.960 0.000 0.000 0.260 9 G C 0.661 175.500 174.900 -0.102 0.000 1.216 9 G CA 0.966 46.002 45.100 -0.107 0.000 0.913 9 G HN 1.789 nan 8.290 nan 0.000 0.535 10 G N -1.562 107.175 108.800 -0.105 0.000 2.350 10 G HA2 0.417 4.377 3.960 0.000 0.000 0.282 10 G HA3 0.417 4.377 3.960 0.000 0.000 0.282 10 G C -1.649 173.191 174.900 -0.099 0.000 1.314 10 G CA -0.475 44.561 45.100 -0.105 0.000 0.915 10 G HN 1.180 nan 8.290 nan 0.000 0.499 11 L N 1.190 122.358 121.223 -0.093 0.000 2.290 11 L HA 0.824 5.164 4.340 0.000 0.000 0.284 11 L C 0.582 177.430 176.870 -0.038 0.000 1.078 11 L CA 0.363 55.161 54.840 -0.070 0.000 0.815 11 L CB 0.612 42.635 42.059 -0.060 0.000 1.162 11 L HN 1.605 nan 8.230 nan 0.000 0.435 12 A N 4.787 127.596 122.820 -0.018 0.000 2.413 12 A HA 0.679 4.999 4.320 0.000 0.000 0.307 12 A C -0.905 176.692 177.584 0.022 0.000 1.087 12 A CA -0.690 51.339 52.037 -0.013 0.000 0.750 12 A CB 1.131 20.108 19.000 -0.040 0.000 1.296 12 A HN 0.706 nan 8.150 nan 0.000 0.423 13 Q N 1.783 121.595 119.800 0.019 0.000 2.259 13 Q HA 0.350 4.690 4.340 0.000 0.000 0.249 13 Q C -2.262 173.757 176.000 0.032 0.000 0.914 13 Q CA -1.868 53.956 55.803 0.034 0.000 0.904 13 Q CB 1.230 29.983 28.738 0.026 0.000 1.213 13 Q HN 0.517 nan 8.270 nan 0.000 0.428 14 P HA -0.101 nan 4.420 nan 0.000 0.265 14 P C 0.474 177.792 177.300 0.029 0.000 1.193 14 P CA 0.951 64.075 63.100 0.041 0.000 0.765 14 P CB 0.669 32.396 31.700 0.045 0.000 0.823 15 G N 1.605 110.422 108.800 0.028 0.000 2.241 15 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 15 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 15 G C 0.568 175.475 174.900 0.011 0.000 0.998 15 G CA 0.068 45.180 45.100 0.020 0.000 0.621 15 G HN 0.895 nan 8.290 nan 0.000 0.519 16 G N -0.354 108.450 108.800 0.007 0.000 2.553 16 G HA2 0.601 4.561 3.960 0.000 0.000 0.278 16 G HA3 0.601 4.561 3.960 0.000 0.000 0.278 16 G C 0.051 174.940 174.900 -0.018 0.000 1.349 16 G CA 0.789 45.885 45.100 -0.007 0.000 1.037 16 G HN 1.055 nan 8.290 nan 0.000 0.508 17 S N -1.516 114.160 115.700 -0.039 0.000 2.599 17 S HA 0.692 5.162 4.470 0.000 0.000 0.287 17 S C -1.371 173.169 174.600 -0.101 0.000 1.105 17 S CA -0.421 57.740 58.200 -0.065 0.000 0.899 17 S CB 1.910 65.075 63.200 -0.059 0.000 1.100 17 S HN 0.621 nan 8.310 nan 0.000 0.482 18 L N 1.732 122.862 121.223 -0.155 0.000 2.472 18 L HA 0.610 4.950 4.340 0.000 0.000 0.260 18 L C -1.425 175.300 176.870 -0.241 0.000 0.963 18 L CA -0.340 54.385 54.840 -0.191 0.000 0.829 18 L CB 1.917 43.839 42.059 -0.229 0.000 1.348 18 L HN 0.680 nan 8.230 nan 0.000 0.408 19 K N 4.795 125.073 120.400 -0.203 0.000 2.394 19 K HA 0.649 4.969 4.320 0.000 0.000 0.260 19 K C -1.633 174.860 176.600 -0.180 0.000 0.967 19 K CA -0.533 55.636 56.287 -0.197 0.000 0.855 19 K CB 0.926 33.344 32.500 -0.137 0.000 1.101 19 K HN 0.705 nan 8.250 nan 0.000 0.433 20 L N 2.480 123.548 121.223 -0.258 0.000 2.344 20 L HA 0.495 4.835 4.340 0.000 0.000 0.272 20 L C 0.185 177.079 176.870 0.041 0.000 1.035 20 L CA -0.684 54.038 54.840 -0.197 0.000 0.807 20 L CB 1.789 43.574 42.059 -0.458 0.000 1.237 20 L HN 0.758 nan 8.230 nan 0.000 0.442 21 S N 0.133 115.947 115.700 0.192 0.000 2.661 21 S HA 0.711 5.181 4.470 0.000 0.000 0.285 21 S C -1.121 173.635 174.600 0.261 0.000 1.138 21 S CA -0.819 57.556 58.200 0.291 0.000 0.855 21 S CB 2.071 65.443 63.200 0.287 0.000 1.136 21 S HN 0.759 nan 8.310 nan 0.000 0.484 22 c N 1.420 120.061 118.600 0.069 0.000 2.701 22 c HA 0.835 5.405 4.570 0.000 0.000 0.336 22 c C -0.287 173.705 174.090 -0.162 0.000 1.123 22 c CA 0.144 56.459 56.329 -0.023 0.000 1.326 22 c CB 0.229 42.670 42.510 -0.116 0.000 1.833 22 c HN 1.347 nan 8.230 nan 0.000 0.473 23 A N 4.146 126.887 122.820 -0.132 0.000 2.292 23 A HA 0.886 5.206 4.320 0.000 0.000 0.319 23 A C -0.010 177.451 177.584 -0.205 0.000 1.206 23 A CA 0.180 52.096 52.037 -0.201 0.000 0.835 23 A CB 0.838 19.761 19.000 -0.129 0.000 1.164 23 A HN 1.977 nan 8.150 nan 0.000 0.505 24 A N 1.990 124.598 122.820 -0.354 0.000 2.355 24 A HA 0.921 5.241 4.320 0.000 0.000 0.324 24 A C 0.026 177.408 177.584 -0.337 0.000 1.117 24 A CA 0.104 51.981 52.037 -0.267 0.000 0.785 24 A CB 1.168 20.015 19.000 -0.255 0.000 1.254 24 A HN 2.240 nan 8.150 nan 0.000 0.453 25 S N -0.399 115.183 115.700 -0.195 0.000 2.588 25 S HA 0.722 5.192 4.470 0.000 0.000 0.269 25 S C 0.315 174.886 174.600 -0.049 0.000 1.157 25 S CA 0.202 58.281 58.200 -0.203 0.000 0.824 25 S CB 0.978 64.102 63.200 -0.126 0.000 1.126 25 S HN 2.667 nan 8.310 nan 0.000 0.464 26 G N 0.045 108.813 108.800 -0.053 0.000 2.176 26 G HA2 0.004 3.964 3.960 0.000 0.000 0.232 26 G HA3 0.004 3.964 3.960 0.000 0.000 0.232 26 G C -0.210 174.783 174.900 0.155 0.000 0.986 26 G CA 0.528 45.656 45.100 0.046 0.000 0.643 26 G HN 2.050 nan 8.290 nan 0.000 0.522 27 F N -1.917 117.970 119.950 -0.104 0.000 2.779 27 F HA 0.707 5.234 4.527 0.000 0.000 0.316 27 F C -0.946 174.863 175.800 0.015 0.000 1.164 27 F CA -1.737 56.211 58.000 -0.086 0.000 0.924 27 F CB 0.611 39.456 39.000 -0.258 0.000 1.348 27 F HN -0.097 nan 8.300 nan 0.000 0.467 28 D N 1.782 122.301 120.400 0.199 0.000 2.551 28 D HA 0.081 4.721 4.640 0.000 0.000 0.223 28 D C 1.014 177.432 176.300 0.196 0.000 1.144 28 D CA -0.102 53.980 54.000 0.137 0.000 1.025 28 D CB -0.465 40.461 40.800 0.210 0.000 1.085 28 D HN 0.537 nan 8.370 nan 0.000 0.506 29 F N 3.248 122.969 119.950 -0.383 0.000 2.082 29 F HA -0.290 4.237 4.527 0.000 0.000 0.298 29 F C 2.249 178.077 175.800 0.046 0.000 1.091 29 F CA 1.846 59.674 58.000 -0.286 0.000 1.230 29 F CB -0.017 38.733 39.000 -0.417 0.000 0.983 29 F HN 0.337 nan 8.300 nan 0.000 0.485 30 R N 0.354 120.919 120.500 0.109 0.000 2.261 30 R HA -0.152 4.188 4.340 0.000 0.000 0.236 30 R C 1.615 177.892 176.300 -0.039 0.000 1.141 30 R CA 1.425 57.531 56.100 0.010 0.000 1.001 30 R CB -0.216 30.110 30.300 0.043 0.000 0.866 30 R HN 0.348 nan 8.270 nan 0.000 0.468 31 R N -1.137 119.397 120.500 0.056 0.000 2.432 31 R HA 0.123 4.464 4.340 0.000 0.000 0.260 31 R C -0.676 175.539 176.300 -0.142 0.000 0.935 31 R CA -0.062 56.018 56.100 -0.034 0.000 1.080 31 R CB 0.586 30.872 30.300 -0.023 0.000 1.155 31 R HN 0.070 nan 8.270 nan 0.000 0.531 32 Y N -1.174 119.093 120.300 -0.056 0.000 2.485 32 Y HA 0.263 4.813 4.550 0.000 0.000 0.345 32 Y C -0.204 175.641 175.900 -0.091 0.000 0.998 32 Y CA -1.378 56.731 58.100 0.015 0.000 1.059 32 Y CB 0.930 39.458 38.460 0.113 0.000 1.234 32 Y HN -0.087 nan 8.280 nan 0.000 0.461 33 W N 3.723 125.014 121.300 -0.015 0.000 2.202 33 W HA 0.476 5.136 4.660 0.000 0.000 0.332 33 W C -0.488 176.002 176.519 -0.049 0.000 1.263 33 W CA -0.245 57.053 57.345 -0.079 0.000 1.223 33 W CB 0.516 29.955 29.460 -0.035 0.000 1.128 33 W HN 0.130 nan 8.180 nan 0.000 0.573 34 M N 1.940 121.596 119.600 0.093 0.000 2.662 34 M HA 0.516 4.996 4.480 0.000 0.000 0.310 34 M C -0.415 175.871 176.300 -0.022 0.000 1.204 34 M CA -0.787 54.499 55.300 -0.023 0.000 0.891 34 M CB 1.788 34.310 32.600 -0.130 0.000 1.732 34 M HN 0.267 nan 8.290 nan 0.000 0.467 35 T N 0.203 114.656 114.554 -0.167 0.000 2.900 35 T HA 0.609 4.959 4.350 0.000 0.000 0.303 35 T C -1.709 172.775 174.700 -0.360 0.000 1.142 35 T CA -0.506 61.489 62.100 -0.175 0.000 1.007 35 T CB 1.509 70.338 68.868 -0.066 0.000 1.156 35 T HN 0.571 nan 8.240 nan 0.000 0.490 36 W N 1.128 122.323 121.300 -0.174 0.000 2.632 36 W HA 0.727 5.387 4.660 0.000 0.000 0.328 36 W C -0.905 175.543 176.519 -0.119 0.000 1.044 36 W CA -0.515 56.776 57.345 -0.090 0.000 1.225 36 W CB 1.636 31.084 29.460 -0.019 0.000 1.396 36 W HN 0.381 nan 8.180 nan 0.000 0.499 37 V N 3.573 123.658 119.914 0.285 0.000 2.971 37 V HA 0.625 4.746 4.120 0.000 0.000 0.309 37 V C -0.432 175.864 176.094 0.336 0.000 1.130 37 V CA -1.298 61.163 62.300 0.268 0.000 0.964 37 V CB 2.181 34.156 31.823 0.252 0.000 1.029 37 V HN 0.616 nan 8.190 nan 0.000 0.427 38 R N 2.605 123.221 120.500 0.192 0.000 2.867 38 R HA 0.839 5.179 4.340 0.000 0.000 0.268 38 R C -1.249 175.118 176.300 0.112 0.000 1.014 38 R CA -0.953 55.120 56.100 -0.045 0.000 0.946 38 R CB 2.410 32.313 30.300 -0.660 0.000 1.208 38 R HN 0.635 nan 8.270 nan 0.000 0.477 39 Q N 1.597 121.443 119.800 0.076 0.000 2.295 39 Q HA 0.500 4.841 4.340 0.000 0.000 0.259 39 Q C -1.587 174.454 176.000 0.068 0.000 0.966 39 Q CA -0.552 55.337 55.803 0.144 0.000 0.763 39 Q CB 2.200 31.112 28.738 0.290 0.000 1.283 39 Q HN 0.838 nan 8.270 nan 0.000 0.445 40 A N 4.594 127.451 122.820 0.062 0.000 2.304 40 A HA 0.679 4.999 4.320 0.000 0.000 0.271 40 A C -2.390 175.245 177.584 0.086 0.000 1.091 40 A CA -1.381 50.698 52.037 0.070 0.000 0.812 40 A CB 0.034 19.080 19.000 0.077 0.000 1.056 40 A HN 0.613 nan 8.150 nan 0.000 0.489 41 P HA 0.218 nan 4.420 nan 0.000 0.262 41 P C 0.918 178.272 177.300 0.090 0.000 1.182 41 P CA 1.936 65.096 63.100 0.100 0.000 0.761 41 P CB 0.447 32.222 31.700 0.124 0.000 0.795 42 G N 1.363 110.213 108.800 0.083 0.000 2.168 42 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 42 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 42 G C 0.224 175.162 174.900 0.064 0.000 0.997 42 G CA 0.224 45.366 45.100 0.071 0.000 0.708 42 G HN 0.556 nan 8.290 nan 0.000 0.520 43 K N -0.664 119.778 120.400 0.070 0.000 2.378 43 K HA 0.642 4.962 4.320 0.000 0.000 0.244 43 K C 0.869 177.512 176.600 0.071 0.000 1.039 43 K CA -0.259 56.069 56.287 0.068 0.000 0.863 43 K CB 1.757 34.301 32.500 0.073 0.000 1.326 43 K HN 0.198 nan 8.250 nan 0.000 0.460 44 G N 0.336 109.178 108.800 0.069 0.000 2.532 44 G HA2 0.405 4.365 3.960 0.000 0.000 0.291 44 G HA3 0.405 4.365 3.960 0.000 0.000 0.291 44 G C -0.280 174.680 174.900 0.100 0.000 1.349 44 G CA -0.768 44.374 45.100 0.069 0.000 1.038 44 G HN 0.374 nan 8.290 nan 0.000 0.518 45 L N -0.090 121.199 121.223 0.110 0.000 2.439 45 L HA 0.331 4.671 4.340 0.000 0.000 0.269 45 L C 0.393 177.376 176.870 0.189 0.000 1.179 45 L CA 0.132 55.075 54.840 0.172 0.000 0.828 45 L CB 0.906 43.080 42.059 0.192 0.000 1.106 45 L HN 0.567 nan 8.230 nan 0.000 0.467 46 E N 2.232 122.566 120.200 0.224 0.000 2.265 46 E HA 0.120 4.470 4.350 0.000 0.000 0.262 46 E C -1.524 175.266 176.600 0.317 0.000 0.889 46 E CA -0.771 55.770 56.400 0.236 0.000 0.789 46 E CB 1.101 30.904 29.700 0.172 0.000 1.221 46 E HN 0.475 nan 8.360 nan 0.000 0.414 47 W N 6.570 127.959 121.300 0.149 0.000 2.251 47 W HA 0.183 4.843 4.660 0.000 0.000 0.327 47 W C 0.010 176.649 176.519 0.200 0.000 1.361 47 W CA 0.094 57.536 57.345 0.162 0.000 1.234 47 W CB 0.520 30.056 29.460 0.125 0.000 1.212 47 W HN 0.673 nan 8.180 nan 0.000 0.557 48 I N 4.278 124.751 120.570 -0.162 0.000 2.685 48 I HA 0.369 4.539 4.170 0.000 0.000 0.251 48 I C 1.407 177.225 176.117 -0.498 0.000 1.102 48 I CA 0.807 62.066 61.300 -0.068 0.000 1.442 48 I CB -0.316 37.799 38.000 0.191 0.000 1.194 48 I HN 0.560 nan 8.210 nan 0.000 0.448 49 G N 0.673 108.788 108.800 -1.140 0.000 2.320 49 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 49 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 49 G C -1.882 172.583 174.900 -0.726 0.000 1.306 49 G CA -0.583 43.748 45.100 -1.281 0.000 0.836 49 G HN 0.226 nan 8.290 nan 0.000 0.517 50 E N -1.363 118.670 120.200 -0.277 0.000 2.446 50 E HA 0.828 5.178 4.350 0.000 0.000 0.276 50 E C -1.017 175.618 176.600 0.059 0.000 0.969 50 E CA -1.011 55.438 56.400 0.081 0.000 0.800 50 E CB 2.829 32.807 29.700 0.463 0.000 1.341 50 E HN 0.822 nan 8.360 nan 0.000 0.460 51 I N -0.656 119.961 120.570 0.079 0.000 3.493 51 I HA 0.337 4.507 4.170 0.000 0.000 0.315 51 I C -2.391 173.484 176.117 -0.403 0.000 1.202 51 I CA -2.493 58.733 61.300 -0.123 0.000 0.943 51 I CB 2.516 40.463 38.000 -0.090 0.000 1.349 51 I HN 0.344 nan 8.210 nan 0.000 0.480 52 P HA -0.031 nan 4.420 nan 0.000 0.214 52 P C -0.044 177.069 177.300 -0.313 0.000 1.162 52 P CA 1.208 64.037 63.100 -0.452 0.000 0.871 52 P CB -0.039 31.443 31.700 -0.362 0.000 0.783 53 D N -2.140 118.079 120.400 -0.301 0.000 2.325 53 D HA 0.068 4.708 4.640 0.000 0.000 0.225 53 D C 0.281 176.481 176.300 -0.165 0.000 1.096 53 D CA -0.042 53.845 54.000 -0.189 0.000 0.844 53 D CB -0.797 39.911 40.800 -0.153 0.000 0.925 53 D HN -0.153 nan 8.370 nan 0.000 0.513 54 S N -0.898 114.675 115.700 -0.212 0.000 3.011 54 S HA -0.307 4.163 4.470 0.000 0.000 0.278 54 S C 1.325 175.852 174.600 -0.122 0.000 1.300 54 S CA 1.109 59.221 58.200 -0.148 0.000 1.248 54 S CB -1.251 61.911 63.200 -0.064 0.000 1.517 54 S HN 0.533 nan 8.310 nan 0.000 0.685 55 R N 0.438 120.851 120.500 -0.145 0.000 2.236 55 R HA 0.057 4.397 4.340 0.000 0.000 0.208 55 R C 0.065 176.316 176.300 -0.082 0.000 1.036 55 R CA 1.058 57.103 56.100 -0.091 0.000 1.001 55 R CB 0.158 30.410 30.300 -0.080 0.000 0.896 55 R HN 0.329 nan 8.270 nan 0.000 0.464 56 T N 1.054 115.516 114.554 -0.153 0.000 2.815 56 T HA 0.499 4.849 4.350 0.000 0.000 0.289 56 T C -0.481 174.163 174.700 -0.094 0.000 1.000 56 T CA -0.419 61.629 62.100 -0.087 0.000 0.958 56 T CB 1.575 70.404 68.868 -0.064 0.000 0.944 56 T HN -0.020 nan 8.240 nan 0.000 0.442 57 I N 3.835 124.397 120.570 -0.012 0.000 2.500 57 I HA 0.401 4.571 4.170 0.000 0.000 0.286 57 I C -0.797 175.270 176.117 -0.083 0.000 1.063 57 I CA -0.987 60.262 61.300 -0.085 0.000 1.062 57 I CB 1.837 39.775 38.000 -0.104 0.000 1.223 57 I HN 0.424 nan 8.210 nan 0.000 0.435 58 N N 5.525 124.184 118.700 -0.068 0.000 2.361 58 N HA 0.566 5.306 4.740 0.000 0.000 0.302 58 N C -1.361 174.083 175.510 -0.110 0.000 1.074 58 N CA -0.481 52.626 53.050 0.095 0.000 0.850 58 N CB 2.225 40.948 38.487 0.395 0.000 1.228 58 N HN 0.358 nan 8.380 nan 0.000 0.491 59 Y N -0.077 120.386 120.300 0.272 0.000 2.598 59 Y HA 0.374 4.924 4.550 0.000 0.000 0.340 59 Y C 0.804 176.921 175.900 0.361 0.000 1.038 59 Y CA -1.063 57.137 58.100 0.165 0.000 1.100 59 Y CB 1.425 39.949 38.460 0.106 0.000 1.281 59 Y HN 0.292 nan 8.280 nan 0.000 0.488 60 M N 4.325 124.210 119.600 0.476 0.000 2.238 60 M HA 0.161 4.641 4.480 0.000 0.000 0.350 60 M C -1.955 174.511 176.300 0.278 0.000 1.321 60 M CA -1.200 54.383 55.300 0.471 0.000 1.097 60 M CB 1.098 33.914 32.600 0.360 0.000 1.713 60 M HN 0.394 nan 8.290 nan 0.000 0.455 61 P HA -0.211 nan 4.420 nan 0.000 0.218 61 P C 1.178 178.515 177.300 0.061 0.000 1.165 61 P CA 2.152 65.332 63.100 0.132 0.000 0.922 61 P CB 0.084 31.846 31.700 0.104 0.000 0.794 62 S N -0.213 115.508 115.700 0.035 0.000 2.377 62 S HA -0.184 4.286 4.470 0.000 0.000 0.224 62 S C 1.692 176.222 174.600 -0.117 0.000 1.042 62 S CA 1.544 59.725 58.200 -0.032 0.000 1.086 62 S CB -1.479 61.699 63.200 -0.037 0.000 0.995 62 S HN 0.162 nan 8.310 nan 0.000 0.428 63 L N 1.830 122.936 121.223 -0.194 0.000 2.650 63 L HA 0.127 4.467 4.340 0.000 0.000 0.235 63 L C 2.060 178.740 176.870 -0.317 0.000 1.149 63 L CA 0.286 54.876 54.840 -0.417 0.000 0.887 63 L CB -0.641 40.946 42.059 -0.787 0.000 1.021 63 L HN 0.294 nan 8.230 nan 0.000 0.441 64 K N 1.913 122.214 120.400 -0.165 0.000 2.207 64 K HA -0.250 4.071 4.320 0.000 0.000 0.208 64 K C 0.617 177.005 176.600 -0.353 0.000 1.046 64 K CA 2.345 58.519 56.287 -0.189 0.000 0.929 64 K CB 0.048 32.537 32.500 -0.019 0.000 0.720 64 K HN 0.593 nan 8.250 nan 0.000 0.463 65 D N -1.889 118.364 120.400 -0.245 0.000 2.527 65 D HA -0.000 4.640 4.640 0.000 0.000 0.224 65 D C 0.613 176.833 176.300 -0.134 0.000 1.217 65 D CA -0.245 53.644 54.000 -0.185 0.000 0.819 65 D CB 0.401 41.139 40.800 -0.103 0.000 1.061 65 D HN 0.365 nan 8.370 nan 0.000 0.515 66 K N -0.548 119.760 120.400 -0.154 0.000 2.373 66 K HA 0.223 4.543 4.320 0.000 0.000 0.200 66 K C -0.495 176.308 176.600 0.338 0.000 1.054 66 K CA -0.126 56.155 56.287 -0.009 0.000 1.065 66 K CB 0.412 32.849 32.500 -0.106 0.000 0.886 66 K HN -0.112 nan 8.250 nan 0.000 0.546 67 F N 1.631 121.463 119.950 -0.197 0.000 2.546 67 F HA 0.567 5.094 4.527 0.000 0.000 0.320 67 F C -0.287 175.372 175.800 -0.235 0.000 1.076 67 F CA -2.337 55.559 58.000 -0.172 0.000 0.928 67 F CB 1.563 40.508 39.000 -0.092 0.000 1.189 67 F HN -0.164 nan 8.300 nan 0.000 0.465 68 I N 4.080 124.707 120.570 0.095 0.000 2.534 68 I HA 0.394 4.564 4.170 0.000 0.000 0.288 68 I C -0.929 175.320 176.117 0.220 0.000 1.077 68 I CA -0.401 60.992 61.300 0.154 0.000 1.051 68 I CB 2.416 40.456 38.000 0.066 0.000 1.234 68 I HN 0.356 nan 8.210 nan 0.000 0.425 69 I N 5.354 126.157 120.570 0.388 0.000 2.412 69 I HA 0.504 4.674 4.170 0.000 0.000 0.296 69 I C 0.045 176.302 176.117 0.234 0.000 0.987 69 I CA -0.053 61.416 61.300 0.282 0.000 1.180 69 I CB 1.974 40.124 38.000 0.251 0.000 1.340 69 I HN 0.669 nan 8.210 nan 0.000 0.455 70 S N 5.922 121.781 115.700 0.265 0.000 2.625 70 S HA 0.824 5.294 4.470 0.000 0.000 0.271 70 S C -0.928 173.852 174.600 0.300 0.000 1.161 70 S CA -1.086 57.259 58.200 0.241 0.000 0.820 70 S CB 2.609 65.944 63.200 0.224 0.000 1.137 70 S HN 0.792 nan 8.310 nan 0.000 0.470 71 R N -0.194 120.458 120.500 0.253 0.000 2.739 71 R HA 0.703 5.043 4.340 0.000 0.000 0.271 71 R C -2.298 174.154 176.300 0.253 0.000 1.010 71 R CA -0.742 55.498 56.100 0.234 0.000 0.897 71 R CB 1.465 31.865 30.300 0.165 0.000 1.236 71 R HN 0.579 nan 8.270 nan 0.000 0.466 72 D N 0.813 121.360 120.400 0.245 0.000 2.389 72 D HA 0.219 4.859 4.640 0.000 0.000 0.256 72 D C -0.312 176.084 176.300 0.160 0.000 1.239 72 D CA -0.486 53.633 54.000 0.199 0.000 0.925 72 D CB 1.194 42.141 40.800 0.246 0.000 1.145 72 D HN 0.523 nan 8.370 nan 0.000 0.542 73 N N 1.896 120.702 118.700 0.178 0.000 2.223 73 N HA -0.130 4.610 4.740 0.000 0.000 0.185 73 N C 1.630 177.192 175.510 0.086 0.000 1.016 73 N CA 1.005 54.183 53.050 0.213 0.000 0.863 73 N CB 0.057 38.628 38.487 0.141 0.000 0.983 73 N HN 0.517 nan 8.380 nan 0.000 0.429 74 A N 0.985 123.830 122.820 0.043 0.000 1.972 74 A HA -0.089 4.231 4.320 0.000 0.000 0.219 74 A C 1.696 179.258 177.584 -0.036 0.000 1.169 74 A CA 1.270 53.309 52.037 0.004 0.000 0.635 74 A CB -0.112 18.894 19.000 0.009 0.000 0.810 74 A HN 0.282 nan 8.150 nan 0.000 0.446 75 K N -0.668 119.701 120.400 -0.051 0.000 2.399 75 K HA 0.146 4.466 4.320 0.000 0.000 0.204 75 K C -0.387 176.054 176.600 -0.266 0.000 1.023 75 K CA -0.084 56.140 56.287 -0.106 0.000 1.127 75 K CB 0.235 32.713 32.500 -0.036 0.000 0.856 75 K HN 0.318 nan 8.250 nan 0.000 0.514 76 N N 1.424 119.886 118.700 -0.396 0.000 2.707 76 N HA -0.163 4.577 4.740 0.000 0.000 0.253 76 N C -1.371 173.437 175.510 -1.170 0.000 0.998 76 N CA 0.898 53.355 53.050 -0.988 0.000 0.751 76 N CB -1.113 36.938 38.487 -0.726 0.000 0.920 76 N HN 0.112 nan 8.380 nan 0.000 0.539 77 S N -0.349 114.862 115.700 -0.816 0.000 2.542 77 S HA 0.761 5.231 4.470 0.000 0.000 0.293 77 S C -0.560 173.751 174.600 -0.481 0.000 1.089 77 S CA -0.805 57.016 58.200 -0.632 0.000 0.961 77 S CB 2.607 65.520 63.200 -0.478 0.000 1.062 77 S HN 0.288 nan 8.310 nan 0.000 0.483 78 L N 2.483 123.418 121.223 -0.480 0.000 2.362 78 L HA 0.731 5.071 4.340 0.000 0.000 0.271 78 L C -2.077 174.617 176.870 -0.294 0.000 1.002 78 L CA -0.333 54.390 54.840 -0.195 0.000 0.818 78 L CB 1.106 43.166 42.059 0.002 0.000 1.298 78 L HN 0.664 nan 8.230 nan 0.000 0.420 79 Y N 4.550 125.087 120.300 0.395 0.000 2.499 79 Y HA 0.739 5.289 4.550 0.000 0.000 0.347 79 Y C -0.976 175.033 175.900 0.182 0.000 0.987 79 Y CA -0.986 57.284 58.100 0.282 0.000 1.044 79 Y CB 2.049 40.576 38.460 0.112 0.000 1.245 79 Y HN 0.516 nan 8.280 nan 0.000 0.461 80 L N 3.003 124.184 121.223 -0.070 0.000 2.441 80 L HA 0.572 4.912 4.340 0.000 0.000 0.270 80 L C -1.092 175.522 176.870 -0.427 0.000 0.973 80 L CA -0.615 53.910 54.840 -0.525 0.000 0.842 80 L CB 1.676 42.808 42.059 -1.546 0.000 1.239 80 L HN 0.717 nan 8.230 nan 0.000 0.406 81 Q N 4.327 123.955 119.800 -0.286 0.000 2.226 81 Q HA 0.900 5.240 4.340 0.000 0.000 0.256 81 Q C -1.905 173.889 176.000 -0.343 0.000 0.962 81 Q CA -0.274 55.376 55.803 -0.255 0.000 0.887 81 Q CB 1.646 30.311 28.738 -0.123 0.000 1.282 81 Q HN 0.747 nan 8.270 nan 0.000 0.449 82 L N 2.545 123.804 121.223 0.061 0.000 2.643 82 L HA 0.577 4.917 4.340 0.000 0.000 0.257 82 L C -0.885 176.027 176.870 0.069 0.000 0.922 82 L CA -0.624 54.262 54.840 0.075 0.000 0.909 82 L CB 2.351 44.435 42.059 0.042 0.000 1.424 82 L HN 0.681 nan 8.230 nan 0.000 0.422 83 R N -0.235 120.317 120.500 0.086 0.000 2.888 83 R HA 0.430 4.770 4.340 0.000 0.000 0.264 83 R C 0.872 177.227 176.300 0.093 0.000 1.045 83 R CA -0.280 55.866 56.100 0.076 0.000 0.962 83 R CB 1.977 32.315 30.300 0.064 0.000 1.210 83 R HN 0.735 nan 8.270 nan 0.000 0.479 84 S N 0.220 115.972 115.700 0.087 0.000 2.383 84 S HA -0.246 4.224 4.470 0.000 0.000 0.229 84 S C 1.422 176.089 174.600 0.112 0.000 1.030 84 S CA 1.766 60.028 58.200 0.102 0.000 1.002 84 S CB -0.465 62.790 63.200 0.092 0.000 0.829 84 S HN 0.807 nan 8.310 nan 0.000 0.467 85 E N 1.468 121.728 120.200 0.100 0.000 2.331 85 E HA -0.188 4.162 4.350 0.000 0.000 0.199 85 E C 0.662 177.346 176.600 0.140 0.000 1.008 85 E CA 1.268 57.730 56.400 0.103 0.000 0.843 85 E CB -0.441 29.307 29.700 0.080 0.000 0.761 85 E HN 0.529 nan 8.360 nan 0.000 0.507 86 D N 0.966 121.469 120.400 0.172 0.000 2.340 86 D HA 0.044 4.684 4.640 0.000 0.000 0.220 86 D C -0.101 176.369 176.300 0.283 0.000 1.039 86 D CA 0.198 54.357 54.000 0.265 0.000 0.866 86 D CB 0.337 41.306 40.800 0.282 0.000 0.913 86 D HN 0.006 nan 8.370 nan 0.000 0.523 87 S N 0.751 116.570 115.700 0.198 0.000 2.516 87 S HA 0.478 4.948 4.470 0.000 0.000 0.282 87 S C 0.337 175.044 174.600 0.179 0.000 1.286 87 S CA -0.285 58.027 58.200 0.185 0.000 1.066 87 S CB 1.190 64.482 63.200 0.152 0.000 0.884 87 S HN 0.371 nan 8.310 nan 0.000 0.491 88 A N 3.039 125.983 122.820 0.207 0.000 2.415 88 A HA 0.539 4.859 4.320 0.000 0.000 0.294 88 A C -1.867 175.764 177.584 0.078 0.000 1.019 88 A CA -0.871 51.215 52.037 0.081 0.000 0.603 88 A CB 0.397 19.351 19.000 -0.076 0.000 1.382 88 A HN 0.593 nan 8.150 nan 0.000 0.483 89 L N 1.000 122.183 121.223 -0.066 0.000 2.276 89 L HA 0.529 4.869 4.340 0.000 0.000 0.286 89 L C -1.336 175.305 176.870 -0.381 0.000 1.061 89 L CA -0.330 54.410 54.840 -0.167 0.000 0.807 89 L CB 0.872 42.786 42.059 -0.241 0.000 1.177 89 L HN 0.653 nan 8.230 nan 0.000 0.429 90 Y N 3.007 123.143 120.300 -0.274 0.000 2.331 90 Y HA 0.409 4.959 4.550 0.000 0.000 0.338 90 Y C -0.597 175.262 175.900 -0.069 0.000 0.992 90 Y CA -0.518 57.534 58.100 -0.080 0.000 1.121 90 Y CB 0.877 39.327 38.460 -0.016 0.000 1.184 90 Y HN 0.304 nan 8.280 nan 0.000 0.469 91 Y N 1.366 121.916 120.300 0.416 0.000 2.387 91 Y HA 0.438 4.988 4.550 0.000 0.000 0.336 91 Y C -0.022 175.924 175.900 0.075 0.000 1.067 91 Y CA -1.104 57.172 58.100 0.294 0.000 1.114 91 Y CB 1.383 40.033 38.460 0.317 0.000 1.208 91 Y HN 0.587 nan 8.280 nan 0.000 0.458 92 c N 4.686 123.266 118.600 -0.033 0.000 2.285 92 c HA 0.855 5.425 4.570 0.000 0.000 0.335 92 c C -0.567 173.307 174.090 -0.360 0.000 1.267 92 c CA -0.339 55.642 56.329 -0.580 0.000 1.762 92 c CB -1.441 40.771 42.510 -0.496 0.000 2.365 92 c HN 0.629 nan 8.230 nan 0.000 0.527 93 V N 6.908 126.523 119.914 -0.499 0.000 2.789 93 V HA 0.571 4.691 4.120 0.000 0.000 0.311 93 V C -0.200 175.687 176.094 -0.345 0.000 1.073 93 V CA -0.763 61.211 62.300 -0.543 0.000 0.921 93 V CB 1.791 33.001 31.823 -1.021 0.000 1.009 93 V HN 0.855 nan 8.190 nan 0.000 0.426 94 R N 2.468 122.815 120.500 -0.255 0.000 2.368 94 R HA 0.663 5.003 4.340 0.000 0.000 0.302 94 R C -1.356 174.914 176.300 -0.050 0.000 1.002 94 R CA -0.653 55.363 56.100 -0.140 0.000 0.929 94 R CB 1.286 31.418 30.300 -0.281 0.000 1.073 94 R HN 0.593 nan 8.270 nan 0.000 0.464 95 L N 4.059 125.338 121.223 0.092 0.000 2.287 95 L HA 0.315 4.655 4.340 0.000 0.000 0.287 95 L C -1.112 175.914 176.870 0.260 0.000 1.022 95 L CA -0.332 54.598 54.840 0.151 0.000 0.814 95 L CB 1.515 43.689 42.059 0.192 0.000 1.217 95 L HN 0.558 nan 8.230 nan 0.000 0.420 96 D N 4.197 124.716 120.400 0.197 0.000 2.365 96 D HA 0.141 4.781 4.640 0.000 0.000 0.237 96 D C -1.319 175.057 176.300 0.128 0.000 1.190 96 D CA 0.222 54.359 54.000 0.228 0.000 0.867 96 D CB 0.153 41.058 40.800 0.174 0.000 1.050 96 D HN 0.346 nan 8.370 nan 0.000 0.491 97 F N 3.787 123.696 119.950 -0.069 0.000 2.332 97 F HA 0.287 4.814 4.527 0.000 0.000 0.368 97 F C -0.600 175.119 175.800 -0.134 0.000 1.110 97 F CA -0.992 56.880 58.000 -0.214 0.000 1.087 97 F CB 0.957 39.664 39.000 -0.489 0.000 1.235 97 F HN 0.135 nan 8.300 nan 0.000 0.470 98 D N 5.610 125.936 120.400 -0.124 0.000 2.432 98 D HA 0.059 4.699 4.640 0.000 0.000 0.265 98 D C -0.432 175.774 176.300 -0.157 0.000 1.160 98 D CA -0.104 53.863 54.000 -0.054 0.000 0.911 98 D CB 1.336 42.105 40.800 -0.053 0.000 1.052 98 D HN 0.334 nan 8.370 nan 0.000 0.508 99 V N 5.756 125.630 119.914 -0.067 0.000 2.031 99 V HA 0.088 4.208 4.120 0.000 0.000 0.269 99 V C -0.157 175.905 176.094 -0.054 0.000 1.799 99 V CA 0.519 62.763 62.300 -0.094 0.000 1.717 99 V CB -1.030 30.852 31.823 0.099 0.000 1.518 99 V HN 0.420 nan 8.190 nan 0.000 0.499 100 L N 3.655 124.936 121.223 0.096 0.000 2.387 100 L HA 0.397 4.737 4.340 0.000 0.000 0.259 100 L C 1.044 178.038 176.870 0.207 0.000 1.050 100 L CA -0.616 54.280 54.840 0.094 0.000 0.922 100 L CB 1.217 43.350 42.059 0.123 0.000 1.280 100 L HN 0.432 nan 8.230 nan 0.000 0.449 101 D N 1.001 121.457 120.400 0.093 0.000 2.077 101 D HA -0.166 4.474 4.640 0.000 0.000 0.196 101 D C 0.109 176.384 176.300 -0.042 0.000 0.986 101 D CA 1.372 55.382 54.000 0.016 0.000 0.829 101 D CB -0.115 40.680 40.800 -0.009 0.000 0.983 101 D HN 0.175 nan 8.370 nan 0.000 0.453 102 Y N -1.352 118.977 120.300 0.048 0.000 2.377 102 Y HA 0.455 5.005 4.550 0.000 0.000 0.339 102 Y C -0.596 175.376 175.900 0.119 0.000 1.011 102 Y CA -1.101 57.062 58.100 0.106 0.000 1.093 102 Y CB 1.385 39.798 38.460 -0.079 0.000 1.201 102 Y HN -0.099 nan 8.280 nan 0.000 0.455 103 W N 0.934 122.277 121.300 0.072 0.000 2.761 103 W HA 0.683 5.343 4.660 0.000 0.000 0.340 103 W C 0.287 176.858 176.519 0.087 0.000 1.072 103 W CA -1.376 55.994 57.345 0.041 0.000 1.215 103 W CB 1.424 30.856 29.460 -0.047 0.000 1.420 103 W HN 0.678 nan 8.180 nan 0.000 0.519 104 G N 0.346 109.339 108.800 0.321 0.000 2.588 104 G HA2 0.220 4.180 3.960 0.000 0.000 0.281 104 G HA3 0.220 4.180 3.960 0.000 0.000 0.281 104 G C 0.073 175.201 174.900 0.379 0.000 1.236 104 G CA -0.457 44.802 45.100 0.265 0.000 0.969 104 G HN 0.577 nan 8.290 nan 0.000 0.504 105 Q N -0.543 119.434 119.800 0.295 0.000 2.360 105 Q HA 0.287 4.627 4.340 0.000 0.000 0.202 105 Q C 1.095 177.309 176.000 0.356 0.000 0.915 105 Q CA 0.435 56.433 55.803 0.325 0.000 0.943 105 Q CB 0.353 29.205 28.738 0.190 0.000 1.064 105 Q HN 1.000 nan 8.270 nan 0.000 0.511 106 G N 0.829 109.794 108.800 0.275 0.000 2.733 106 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 106 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 106 G C -0.666 174.228 174.900 -0.010 0.000 1.373 106 G CA -0.267 44.801 45.100 -0.053 0.000 0.838 106 G HN 0.083 nan 8.290 nan 0.000 0.588 107 T N -0.418 114.130 114.554 -0.011 0.000 2.848 107 T HA 0.654 5.004 4.350 0.000 0.000 0.285 107 T C 0.371 175.078 174.700 0.011 0.000 0.995 107 T CA 0.670 62.779 62.100 0.016 0.000 0.970 107 T CB 1.350 70.244 68.868 0.043 0.000 0.976 107 T HN 1.628 nan 8.240 nan 0.000 0.441 108 S N 3.275 118.968 115.700 -0.010 0.000 2.545 108 S HA 0.618 5.088 4.470 0.000 0.000 0.275 108 S C -0.557 174.040 174.600 -0.004 0.000 1.299 108 S CA -0.445 57.756 58.200 0.002 0.000 1.048 108 S CB 0.209 63.392 63.200 -0.029 0.000 0.938 108 S HN 0.595 nan 8.310 nan 0.000 0.496 109 V N 4.791 124.736 119.914 0.052 0.000 2.577 109 V HA 0.510 4.630 4.120 0.000 0.000 0.303 109 V C -0.398 175.718 176.094 0.038 0.000 1.042 109 V CA -0.676 61.623 62.300 -0.001 0.000 0.872 109 V CB 2.190 33.962 31.823 -0.084 0.000 0.998 109 V HN 0.961 nan 8.190 nan 0.000 0.423 110 T N 3.876 118.424 114.554 -0.011 0.000 2.841 110 T HA 0.552 4.902 4.350 0.000 0.000 0.285 110 T C -0.530 174.192 174.700 0.038 0.000 0.991 110 T CA -0.464 61.646 62.100 0.017 0.000 0.966 110 T CB 1.715 70.542 68.868 -0.069 0.000 0.962 110 T HN 0.321 nan 8.240 nan 0.000 0.438 111 V N 3.108 123.076 119.914 0.089 0.000 2.350 111 V HA 0.815 4.935 4.120 0.000 0.000 0.276 111 V C 0.137 176.316 176.094 0.141 0.000 1.028 111 V CA -0.330 62.026 62.300 0.093 0.000 0.860 111 V CB 1.063 32.940 31.823 0.090 0.000 0.990 111 V HN 0.976 nan 8.190 nan 0.000 0.453 112 S N 2.935 118.725 115.700 0.150 0.000 2.578 112 S HA 0.342 4.812 4.470 0.000 0.000 0.272 112 S C 0.380 175.073 174.600 0.155 0.000 1.145 112 S CA 0.117 58.434 58.200 0.194 0.000 0.835 112 S CB 2.131 65.564 63.200 0.389 0.000 1.104 112 S HN 0.546 nan 8.310 nan 0.000 0.458 113 S N 0.948 116.717 115.700 0.115 0.000 2.548 113 S HA 0.480 4.950 4.470 0.000 0.000 0.215 113 S C 0.797 175.449 174.600 0.087 0.000 0.976 113 S CA 0.455 58.704 58.200 0.081 0.000 0.908 113 S CB -0.502 62.725 63.200 0.045 0.000 0.781 113 S HN 0.987 nan 8.310 nan 0.000 0.519 114 A N 1.585 124.474 122.820 0.114 0.000 2.346 114 A HA 0.582 4.902 4.320 0.000 0.000 0.252 114 A C 0.533 178.244 177.584 0.213 0.000 1.089 114 A CA -0.295 51.790 52.037 0.080 0.000 0.797 114 A CB 0.247 19.155 19.000 -0.154 0.000 1.047 114 A HN 0.532 nan 8.150 nan 0.000 0.494 115 S N 0.040 115.840 115.700 0.166 0.000 2.654 115 S HA 0.582 5.052 4.470 0.000 0.000 0.283 115 S C 0.349 175.133 174.600 0.307 0.000 1.180 115 S CA 0.020 58.335 58.200 0.191 0.000 1.021 115 S CB 0.869 64.137 63.200 0.112 0.000 1.018 115 S HN 1.321 nan 8.310 nan 0.000 0.532 116 T N -0.981 113.725 114.554 0.254 0.000 2.856 116 T HA 0.409 4.760 4.350 0.000 0.000 0.306 116 T C -0.405 174.458 174.700 0.273 0.000 1.062 116 T CA -0.600 61.677 62.100 0.295 0.000 1.083 116 T CB 0.270 69.253 68.868 0.191 0.000 0.984 116 T HN 0.866 nan 8.240 nan 0.000 0.542 117 K N 0.509 121.100 120.400 0.319 0.000 2.550 117 K HA 0.529 4.849 4.320 0.000 0.000 0.252 117 K C 0.013 176.707 176.600 0.157 0.000 0.943 117 K CA -0.768 55.647 56.287 0.213 0.000 0.806 117 K CB 1.659 34.268 32.500 0.182 0.000 1.289 117 K HN 0.960 nan 8.250 nan 0.000 0.435 118 G N 3.697 112.562 108.800 0.109 0.000 2.503 118 G HA2 0.337 4.297 3.960 0.000 0.000 0.257 118 G HA3 0.337 4.297 3.960 0.000 0.000 0.257 118 G C -2.394 172.490 174.900 -0.026 0.000 1.214 118 G CA -0.966 44.152 45.100 0.029 0.000 0.839 118 G HN 0.451 nan 8.290 nan 0.000 0.559 119 P HA 0.264 nan 4.420 nan 0.000 0.279 119 P C -0.514 176.725 177.300 -0.101 0.000 1.252 119 P CA -0.417 62.662 63.100 -0.033 0.000 0.811 119 P CB 1.594 33.214 31.700 -0.133 0.000 1.035 120 S N 0.511 116.126 115.700 -0.142 0.000 2.462 120 S HA 0.353 4.823 4.470 0.000 0.000 0.294 120 S C -0.061 174.173 174.600 -0.609 0.000 1.144 120 S CA -0.594 57.369 58.200 -0.394 0.000 1.088 120 S CB 0.704 63.653 63.200 -0.419 0.000 1.009 120 S HN 0.201 nan 8.310 nan 0.000 0.484 121 V N 4.957 124.500 119.914 -0.618 0.000 2.328 121 V HA 0.469 4.589 4.120 0.000 0.000 0.278 121 V C -0.980 174.816 176.094 -0.498 0.000 1.021 121 V CA -0.521 61.509 62.300 -0.450 0.000 0.838 121 V CB -0.007 31.672 31.823 -0.239 0.000 0.999 121 V HN 0.695 nan 8.190 nan 0.000 0.447 122 F N 6.444 126.418 119.950 0.040 0.000 2.458 122 F HA 0.636 5.163 4.527 0.000 0.000 0.330 122 F C -1.999 173.840 175.800 0.065 0.000 1.082 122 F CA -2.988 55.041 58.000 0.048 0.000 0.995 122 F CB 1.664 40.694 39.000 0.049 0.000 1.170 122 F HN 0.275 nan 8.300 nan 0.000 0.478 123 P HA 0.257 nan 4.420 nan 0.000 0.284 123 P C -0.879 176.535 177.300 0.191 0.000 1.253 123 P CA -0.202 63.021 63.100 0.205 0.000 0.800 123 P CB 1.526 33.329 31.700 0.173 0.000 0.961 124 L N 2.445 123.783 121.223 0.192 0.000 2.417 124 L HA 0.381 4.721 4.340 0.000 0.000 0.258 124 L C 0.938 177.885 176.870 0.128 0.000 1.088 124 L CA -0.823 54.108 54.840 0.152 0.000 0.975 124 L CB 0.467 42.625 42.059 0.165 0.000 1.341 124 L HN 0.405 nan 8.230 nan 0.000 0.431 125 A N 3.738 126.623 122.820 0.107 0.000 2.531 125 A HA 0.317 4.637 4.320 0.000 0.000 0.236 125 A C -2.188 175.434 177.584 0.062 0.000 1.062 125 A CA -0.686 51.404 52.037 0.089 0.000 0.760 125 A CB -0.474 18.573 19.000 0.077 0.000 0.995 125 A HN 0.375 nan 8.150 nan 0.000 0.501 126 P HA 0.159 nan 4.420 nan 0.000 0.270 126 P C -0.191 177.126 177.300 0.029 0.000 1.242 126 P CA 0.233 63.350 63.100 0.028 0.000 0.768 126 P CB 0.740 32.456 31.700 0.027 0.000 0.820 127 S N 1.122 116.835 115.700 0.021 0.000 2.815 127 S HA 0.252 4.722 4.470 0.000 0.000 0.254 127 S C 0.419 175.028 174.600 0.015 0.000 1.197 127 S CA 0.001 58.213 58.200 0.020 0.000 1.216 127 S CB -0.594 62.616 63.200 0.018 0.000 0.871 127 S HN 0.464 nan 8.310 nan 0.000 0.473 128 S N 1.035 116.744 115.700 0.016 0.000 2.588 128 S HA 0.563 5.033 4.470 0.000 0.000 0.275 128 S C -1.432 173.179 174.600 0.019 0.000 1.130 128 S CA -0.872 57.336 58.200 0.013 0.000 0.855 128 S CB 1.058 64.261 63.200 0.006 0.000 1.116 128 S HN 0.312 nan 8.310 nan 0.000 0.472 129 K N 1.789 122.199 120.400 0.017 0.000 2.156 129 K HA 0.513 4.833 4.320 0.000 0.000 0.254 129 K C 0.359 176.972 176.600 0.021 0.000 0.950 129 K CA -0.715 55.584 56.287 0.021 0.000 0.849 129 K CB 1.616 34.127 32.500 0.017 0.000 1.100 129 K HN 0.794 nan 8.250 nan 0.000 0.434 134 S N 1.889 117.595 115.700 0.010 0.000 2.402 134 S HA 0.256 4.727 4.470 0.000 0.000 0.233 134 S C 1.470 176.074 174.600 0.006 0.000 1.030 134 S CA 1.166 59.371 58.200 0.007 0.000 1.003 134 S CB -1.068 62.136 63.200 0.007 0.000 0.813 134 S HN 1.796 nan 8.310 nan 0.000 0.477 135 G N 0.030 108.834 108.800 0.007 0.000 2.854 135 G HA2 0.420 4.380 3.960 0.000 0.000 0.686 135 G HA3 0.420 4.380 3.960 0.000 0.000 0.686 135 G C 0.381 175.282 174.900 0.002 0.000 1.202 135 G CA -0.247 44.856 45.100 0.005 0.000 0.878 135 G HN 1.982 nan 8.290 nan 0.000 0.583 136 G N 0.515 109.315 108.800 0.000 0.000 2.408 136 G HA2 0.428 4.388 3.960 0.000 0.000 0.204 136 G HA3 0.428 4.388 3.960 0.000 0.000 0.204 136 G C 0.064 174.957 174.900 -0.010 0.000 1.186 136 G CA 0.479 45.576 45.100 -0.005 0.000 1.139 136 G HN 1.974 nan 8.290 nan 0.000 0.563 137 T N 0.701 115.244 114.554 -0.017 0.000 2.943 137 T HA 0.808 5.158 4.350 0.000 0.000 0.284 137 T C 0.264 174.943 174.700 -0.035 0.000 1.015 137 T CA 0.728 62.808 62.100 -0.032 0.000 1.042 137 T CB 1.441 70.286 68.868 -0.038 0.000 1.055 137 T HN 1.858 nan 8.240 nan 0.000 0.500 138 A N 1.038 123.824 122.820 -0.058 0.000 2.454 138 A HA 0.876 5.196 4.320 0.000 0.000 0.302 138 A C -0.911 176.616 177.584 -0.094 0.000 1.079 138 A CA -0.852 51.151 52.037 -0.057 0.000 0.731 138 A CB 1.392 20.365 19.000 -0.044 0.000 1.299 138 A HN 1.018 nan 8.150 nan 0.000 0.413 139 A N 0.978 123.757 122.820 -0.068 0.000 2.330 139 A HA 0.808 5.128 4.320 0.000 0.000 0.327 139 A C -0.652 176.889 177.584 -0.071 0.000 1.155 139 A CA -0.383 51.607 52.037 -0.079 0.000 0.803 139 A CB 0.392 19.379 19.000 -0.022 0.000 1.208 139 A HN 2.049 nan 8.150 nan 0.000 0.477 140 L N -0.200 120.948 121.223 -0.124 0.000 2.491 140 L HA 1.092 5.432 4.340 0.000 0.000 0.254 140 L C 0.003 176.858 176.870 -0.026 0.000 1.048 140 L CA 0.012 54.816 54.840 -0.060 0.000 0.855 140 L CB 1.322 43.328 42.059 -0.087 0.000 1.466 140 L HN 1.322 nan 8.230 nan 0.000 0.409 141 G N -1.415 107.496 108.800 0.185 0.000 2.494 141 G HA2 0.555 4.515 3.960 0.000 0.000 0.308 141 G HA3 0.555 4.515 3.960 0.000 0.000 0.308 141 G C -1.984 173.215 174.900 0.498 0.000 1.263 141 G CA -0.242 45.126 45.100 0.447 0.000 0.840 141 G HN 0.823 nan 8.290 nan 0.000 0.479 142 c N -0.463 118.395 118.600 0.430 0.000 2.547 142 c HA 0.717 5.287 4.570 0.000 0.000 0.313 142 c C -0.601 173.609 174.090 0.199 0.000 1.191 142 c CA -0.536 55.925 56.329 0.220 0.000 1.474 142 c CB 0.780 43.294 42.510 0.007 0.000 2.081 142 c HN 0.783 nan 8.230 nan 0.000 0.476 143 L N 4.667 126.004 121.223 0.191 0.000 2.262 143 L HA 0.667 5.007 4.340 0.000 0.000 0.288 143 L C -0.627 176.337 176.870 0.156 0.000 1.035 143 L CA 0.196 55.163 54.840 0.211 0.000 0.820 143 L CB 1.012 43.237 42.059 0.276 0.000 1.204 143 L HN 0.502 nan 8.230 nan 0.000 0.424 144 V N 6.085 126.086 119.914 0.144 0.000 2.304 144 V HA 0.463 4.583 4.120 0.000 0.000 0.269 144 V C -0.022 176.219 176.094 0.245 0.000 1.036 144 V CA -0.517 61.846 62.300 0.105 0.000 0.840 144 V CB 0.483 32.338 31.823 0.053 0.000 1.036 144 V HN 0.867 nan 8.190 nan 0.000 0.466 145 K N 2.210 122.733 120.400 0.206 0.000 2.400 145 K HA 0.726 5.046 4.320 0.000 0.000 0.246 145 K C -0.826 175.894 176.600 0.200 0.000 0.995 145 K CA -0.850 55.581 56.287 0.239 0.000 0.840 145 K CB 1.653 34.289 32.500 0.227 0.000 1.293 145 K HN 0.248 nan 8.250 nan 0.000 0.445 146 D N 0.684 121.146 120.400 0.103 0.000 2.848 146 D HA -0.184 4.456 4.640 0.000 0.000 0.245 146 D C -1.256 175.103 176.300 0.098 0.000 1.122 146 D CA 1.387 55.415 54.000 0.047 0.000 0.769 146 D CB -1.453 39.391 40.800 0.074 0.000 1.025 146 D HN 0.615 nan 8.370 nan 0.000 0.423 147 Y N -1.482 118.851 120.300 0.054 0.000 2.605 147 Y HA 0.825 5.375 4.550 0.000 0.000 0.343 147 Y C -1.120 174.924 175.900 0.239 0.000 1.036 147 Y CA -1.845 56.243 58.100 -0.019 0.000 1.065 147 Y CB 1.640 39.917 38.460 -0.304 0.000 1.288 147 Y HN -0.028 nan 8.280 nan 0.000 0.481 148 F N 3.167 123.254 119.950 0.228 0.000 2.669 148 F HA 0.637 5.164 4.527 0.000 0.000 0.315 148 F C -3.140 172.909 175.800 0.414 0.000 1.109 148 F CA -1.907 56.287 58.000 0.323 0.000 1.028 148 F CB 2.244 41.341 39.000 0.161 0.000 1.287 148 F HN 0.471 nan 8.300 nan 0.000 0.452 149 P HA 0.281 nan 4.420 nan 0.000 0.325 149 P C -0.982 176.358 177.300 0.067 0.000 1.298 149 P CA -0.256 62.494 63.100 -0.583 0.000 0.771 149 P CB 1.349 32.503 31.700 -0.909 0.000 1.389 150 E N 0.153 120.256 120.200 -0.161 0.000 2.392 150 E HA 0.251 4.601 4.350 0.000 0.000 0.259 150 E C -1.799 174.773 176.600 -0.047 0.000 1.108 150 E CA -0.919 55.417 56.400 -0.106 0.000 0.916 150 E CB 0.023 29.515 29.700 -0.348 0.000 0.989 150 E HN 0.434 nan 8.360 nan 0.000 0.432 151 P HA 0.353 nan 4.420 nan 0.000 0.296 151 P C -1.120 176.191 177.300 0.019 0.000 1.297 151 P CA -0.611 62.499 63.100 0.017 0.000 0.947 151 P CB 1.589 33.276 31.700 -0.021 0.000 1.366 152 V N -3.408 116.464 119.914 -0.070 0.000 2.914 152 V HA 0.878 4.998 4.120 0.000 0.000 0.314 152 V C -0.333 175.699 176.094 -0.102 0.000 1.084 152 V CA -0.711 61.491 62.300 -0.164 0.000 0.963 152 V CB 1.197 32.723 31.823 -0.495 0.000 1.025 152 V HN 0.785 nan 8.190 nan 0.000 0.432 153 T N 0.376 114.872 114.554 -0.096 0.000 2.885 153 T HA 0.888 5.238 4.350 0.000 0.000 0.285 153 T C -0.478 174.166 174.700 -0.093 0.000 1.019 153 T CA -0.639 61.420 62.100 -0.068 0.000 1.010 153 T CB 1.671 70.508 68.868 -0.052 0.000 1.022 153 T HN 0.921 nan 8.240 nan 0.000 0.466 163 S N -0.273 115.460 115.700 0.056 0.000 3.419 163 S HA -0.200 4.270 4.470 0.000 0.000 0.350 163 S C 1.332 175.956 174.600 0.040 0.000 1.128 163 S CA 1.877 60.094 58.200 0.029 0.000 0.999 163 S CB -1.257 61.955 63.200 0.019 0.000 0.923 163 S HN 1.109 nan 8.310 nan 0.000 0.522 164 G N -0.714 108.126 108.800 0.067 0.000 2.213 164 G HA2 -0.123 3.837 3.960 0.000 0.000 0.236 164 G HA3 -0.123 3.837 3.960 0.000 0.000 0.236 164 G C 0.896 175.839 174.900 0.072 0.000 0.991 164 G CA 0.884 46.023 45.100 0.066 0.000 0.629 164 G HN 1.569 nan 8.290 nan 0.000 0.517 165 A N -0.642 122.226 122.820 0.079 0.000 1.930 165 A HA 0.471 4.791 4.320 0.000 0.000 0.217 165 A C 1.322 178.954 177.584 0.080 0.000 1.175 165 A CA 1.794 53.873 52.037 0.070 0.000 0.627 165 A CB -0.059 18.980 19.000 0.066 0.000 0.815 165 A HN 1.323 nan 8.150 nan 0.000 0.443 166 L N 1.090 122.387 121.223 0.123 0.000 2.255 166 L HA 0.457 4.797 4.340 0.000 0.000 0.289 166 L C 0.913 177.836 176.870 0.089 0.000 1.046 166 L CA 1.067 55.970 54.840 0.105 0.000 0.816 166 L CB 1.135 43.284 42.059 0.151 0.000 1.197 166 L HN 0.312 nan 8.230 nan 0.000 0.427 167 T N -1.343 113.228 114.554 0.028 0.000 2.993 167 T HA 0.239 4.589 4.350 0.000 0.000 0.260 167 T C 0.670 175.338 174.700 -0.054 0.000 0.939 167 T CA 0.003 62.110 62.100 0.011 0.000 0.886 167 T CB -0.057 68.823 68.868 0.020 0.000 1.209 167 T HN 0.411 nan 8.240 nan 0.000 0.518 168 S N 1.625 117.284 115.700 -0.069 0.000 2.499 168 S HA 0.621 5.091 4.470 0.000 0.000 0.275 168 S C 0.834 175.333 174.600 -0.169 0.000 1.257 168 S CA 0.366 58.505 58.200 -0.102 0.000 1.050 168 S CB 0.282 63.440 63.200 -0.071 0.000 0.937 168 S HN 1.175 nan 8.310 nan 0.000 0.490 172 H N 1.765 120.759 119.070 -0.127 0.000 3.013 172 H HA 0.528 5.084 4.556 0.000 0.000 0.326 172 H C -0.721 174.410 175.328 -0.329 0.000 0.973 172 H CA -0.386 55.487 56.048 -0.290 0.000 1.369 172 H CB 2.197 31.697 29.762 -0.437 0.000 1.598 172 H HN 0.596 nan 8.280 nan 0.000 0.518 173 T N 5.152 119.632 114.554 -0.124 0.000 2.770 173 T HA 0.301 4.651 4.350 0.000 0.000 0.297 173 T C 0.362 174.988 174.700 -0.123 0.000 0.997 173 T CA -0.498 61.580 62.100 -0.037 0.000 0.949 173 T CB 0.016 68.921 68.868 0.063 0.000 0.941 173 T HN 0.151 nan 8.240 nan 0.000 0.457 174 F N 4.585 124.614 119.950 0.132 0.000 2.410 174 F HA 0.343 4.870 4.527 0.000 0.000 0.334 174 F C -1.346 174.515 175.800 0.102 0.000 1.134 174 F CA -2.210 55.851 58.000 0.101 0.000 1.227 174 F CB 0.071 39.126 39.000 0.090 0.000 1.194 174 F HN 0.324 nan 8.300 nan 0.000 0.571 175 P HA 0.156 nan 4.420 nan 0.000 0.271 175 P C -0.821 176.610 177.300 0.219 0.000 1.216 175 P CA -0.300 62.919 63.100 0.198 0.000 0.771 175 P CB 0.621 32.416 31.700 0.160 0.000 0.864 176 A N 3.215 126.159 122.820 0.206 0.000 2.466 176 A HA 0.389 4.709 4.320 0.000 0.000 0.238 176 A C 0.435 178.162 177.584 0.239 0.000 1.074 176 A CA -0.216 51.968 52.037 0.245 0.000 0.774 176 A CB -0.071 19.090 19.000 0.268 0.000 1.015 176 A HN 0.505 nan 8.150 nan 0.000 0.498 177 V N 0.619 120.668 119.914 0.225 0.000 2.628 177 V HA 0.698 4.818 4.120 0.000 0.000 0.306 177 V C -0.421 175.752 176.094 0.132 0.000 1.045 177 V CA -1.062 61.338 62.300 0.167 0.000 0.905 177 V CB 1.429 33.303 31.823 0.086 0.000 0.997 177 V HN 0.887 nan 8.190 nan 0.000 0.436 178 L N 4.396 125.650 121.223 0.051 0.000 2.283 178 L HA 0.476 4.816 4.340 0.000 0.000 0.287 178 L C 0.436 177.213 176.870 -0.155 0.000 1.073 178 L CA 0.531 55.245 54.840 -0.209 0.000 0.822 178 L CB 0.511 42.452 42.059 -0.198 0.000 1.186 178 L HN 0.913 nan 8.230 nan 0.000 0.436 179 Q N 2.147 121.835 119.800 -0.187 0.000 2.396 179 Q HA 0.358 4.698 4.340 0.000 0.000 0.221 179 Q C 0.660 176.580 176.000 -0.132 0.000 1.025 179 Q CA -0.154 55.576 55.803 -0.122 0.000 0.946 179 Q CB 0.614 29.289 28.738 -0.104 0.000 1.224 179 Q HN 0.840 nan 8.270 nan 0.000 0.539 183 G N 1.476 110.140 108.800 -0.227 0.000 2.157 183 G HA2 -0.181 3.779 3.960 0.000 0.000 0.248 183 G HA3 -0.181 3.779 3.960 0.000 0.000 0.248 183 G C -0.189 174.448 174.900 -0.438 0.000 0.979 183 G CA 0.321 45.227 45.100 -0.324 0.000 0.650 183 G HN 0.730 nan 8.290 nan 0.000 0.529 184 L N -0.308 120.704 121.223 -0.353 0.000 2.331 184 L HA 0.702 5.042 4.340 0.000 0.000 0.275 184 L C 0.482 177.089 176.870 -0.438 0.000 1.022 184 L CA -1.559 53.093 54.840 -0.314 0.000 0.812 184 L CB 1.059 43.018 42.059 -0.167 0.000 1.257 184 L HN 0.055 nan 8.230 nan 0.000 0.435 185 Y N 0.388 120.479 120.300 -0.348 0.000 2.326 185 Y HA 0.482 5.032 4.550 0.000 0.000 0.324 185 Y C 0.570 176.119 175.900 -0.584 0.000 1.291 185 Y CA 0.012 57.791 58.100 -0.535 0.000 1.348 185 Y CB 1.706 39.659 38.460 -0.845 0.000 1.294 185 Y HN 0.467 nan 8.280 nan 0.000 0.525 186 S N 1.582 117.248 115.700 -0.057 0.000 2.535 186 S HA 0.779 5.249 4.470 0.000 0.000 0.272 186 S C -2.017 172.728 174.600 0.241 0.000 1.149 186 S CA -0.652 57.623 58.200 0.124 0.000 0.888 186 S CB 0.563 63.809 63.200 0.076 0.000 1.110 186 S HN 0.614 nan 8.310 nan 0.000 0.463 187 L N 0.656 122.060 121.223 0.302 0.000 2.720 187 L HA 0.937 5.277 4.340 0.000 0.000 0.261 187 L C -0.898 176.124 176.870 0.255 0.000 1.046 187 L CA -0.492 54.513 54.840 0.275 0.000 0.886 187 L CB 1.337 43.582 42.059 0.310 0.000 1.493 187 L HN 0.428 nan 8.230 nan 0.000 0.407 188 S N -0.043 115.840 115.700 0.305 0.000 2.568 188 S HA 0.852 5.322 4.470 0.000 0.000 0.293 188 S C -1.046 173.825 174.600 0.452 0.000 1.089 188 S CA -0.587 57.816 58.200 0.339 0.000 0.945 188 S CB 1.720 65.089 63.200 0.281 0.000 1.077 188 S HN 0.861 nan 8.310 nan 0.000 0.485 189 S N 1.699 117.634 115.700 0.393 0.000 2.594 189 S HA 0.745 5.215 4.470 0.000 0.000 0.296 189 S C -0.805 174.106 174.600 0.519 0.000 1.124 189 S CA -0.575 57.875 58.200 0.417 0.000 1.011 189 S CB 0.476 63.887 63.200 0.351 0.000 1.016 189 S HN 0.743 nan 8.310 nan 0.000 0.485 190 V N 2.272 122.412 119.914 0.378 0.000 3.074 190 V HA 1.035 5.155 4.120 0.000 0.000 0.314 190 V C -0.614 175.418 176.094 -0.104 0.000 1.117 190 V CA -0.736 61.681 62.300 0.196 0.000 1.014 190 V CB 1.490 33.456 31.823 0.239 0.000 1.057 190 V HN 0.830 nan 8.190 nan 0.000 0.438 191 V N 1.421 121.124 119.914 -0.350 0.000 3.077 191 V HA 0.773 4.893 4.120 0.000 0.000 0.299 191 V C -0.361 175.484 176.094 -0.415 0.000 1.276 191 V CA 0.503 62.501 62.300 -0.504 0.000 0.993 191 V CB 2.639 33.897 31.823 -0.942 0.000 1.076 191 V HN 1.536 nan 8.190 nan 0.000 0.434 192 T N 3.364 117.727 114.554 -0.320 0.000 2.795 192 T HA 0.810 5.160 4.350 0.000 0.000 0.282 192 T C -0.336 174.196 174.700 -0.280 0.000 0.980 192 T CA -0.163 61.789 62.100 -0.248 0.000 1.012 192 T CB 1.233 70.016 68.868 -0.140 0.000 0.936 192 T HN 1.656 nan 8.240 nan 0.000 0.457 193 V N -0.669 119.074 119.914 -0.284 0.000 3.102 193 V HA 0.858 4.978 4.120 0.000 0.000 0.312 193 V C -2.962 173.068 176.094 -0.108 0.000 1.135 193 V CA -3.250 58.906 62.300 -0.240 0.000 1.022 193 V CB 1.888 33.432 31.823 -0.466 0.000 1.056 193 V HN 0.749 nan 8.190 nan 0.000 0.436 194 P HA 0.227 nan 4.420 nan 0.000 0.271 194 P C 0.616 177.926 177.300 0.017 0.000 1.216 194 P CA 0.213 63.312 63.100 -0.003 0.000 0.771 194 P CB 1.481 33.192 31.700 0.018 0.000 0.864 195 S N 2.380 118.084 115.700 0.007 0.000 2.370 195 S HA -0.161 4.309 4.470 0.000 0.000 0.226 195 S C 1.938 176.559 174.600 0.036 0.000 1.033 195 S CA 2.092 60.303 58.200 0.018 0.000 1.011 195 S CB -0.890 62.316 63.200 0.010 0.000 0.852 195 S HN 0.752 nan 8.310 nan 0.000 0.457 196 S N 1.712 117.430 115.700 0.030 0.000 2.500 196 S HA -0.070 4.400 4.470 0.000 0.000 0.239 196 S C 1.647 176.273 174.600 0.043 0.000 0.989 196 S CA 1.131 59.349 58.200 0.031 0.000 0.951 196 S CB -0.493 62.719 63.200 0.021 0.000 0.759 196 S HN 0.593 nan 8.310 nan 0.000 0.523 197 S N 0.621 116.362 115.700 0.069 0.000 2.535 197 S HA 0.324 4.794 4.470 0.000 0.000 0.214 197 S C 0.491 175.156 174.600 0.108 0.000 0.980 197 S CA -0.624 57.629 58.200 0.087 0.000 0.907 197 S CB -0.627 62.657 63.200 0.139 0.000 0.790 197 S HN 0.504 nan 8.310 nan 0.000 0.510 198 L N 2.480 123.776 121.223 0.122 0.000 2.530 198 L HA 0.454 4.794 4.340 0.000 0.000 0.273 198 L C 1.482 178.394 176.870 0.069 0.000 1.141 198 L CA 0.624 55.542 54.840 0.129 0.000 0.905 198 L CB 0.040 42.161 42.059 0.104 0.000 1.202 198 L HN 0.577 nan 8.230 nan 0.000 0.473 199 G N 1.930 110.759 108.800 0.049 0.000 2.316 199 G HA2 -0.201 3.759 3.960 0.000 0.000 0.203 199 G HA3 -0.201 3.759 3.960 0.000 0.000 0.203 199 G C 0.349 175.247 174.900 -0.003 0.000 0.999 199 G CA -0.061 45.053 45.100 0.024 0.000 0.649 199 G HN 0.506 nan 8.290 nan 0.000 0.489 206 Y N 3.020 123.390 120.300 0.117 0.000 2.334 206 Y HA 0.715 5.265 4.550 0.000 0.000 0.336 206 Y C 0.239 176.316 175.900 0.295 0.000 0.960 206 Y CA -1.294 56.931 58.100 0.208 0.000 1.164 206 Y CB 0.891 39.444 38.460 0.155 0.000 1.155 206 Y HN 0.479 nan 8.280 nan 0.000 0.478 207 I N 3.943 124.778 120.570 0.442 0.000 2.498 207 I HA 0.395 4.565 4.170 0.000 0.000 0.290 207 I C -0.618 175.522 176.117 0.038 0.000 1.032 207 I CA -0.955 60.476 61.300 0.217 0.000 1.073 207 I CB 1.452 39.508 38.000 0.092 0.000 1.251 207 I HN 0.636 nan 8.210 nan 0.000 0.426 208 c N 2.940 121.305 118.600 -0.391 0.000 2.319 208 c HA 0.601 5.171 4.570 0.000 0.000 0.335 208 c C -0.253 173.551 174.090 -0.477 0.000 1.274 208 c CA -0.824 54.920 56.329 -0.976 0.000 1.806 208 c CB -0.348 41.179 42.510 -1.638 0.000 2.329 208 c HN 0.794 nan 8.230 nan 0.000 0.524 209 N N 2.386 120.849 118.700 -0.396 0.000 2.457 209 N HA 0.541 5.281 4.740 0.000 0.000 0.250 209 N C -0.778 174.595 175.510 -0.228 0.000 0.982 209 N CA -0.408 52.505 53.050 -0.229 0.000 0.941 209 N CB 1.592 39.993 38.487 -0.142 0.000 1.120 209 N HN 0.652 nan 8.380 nan 0.000 0.505 210 V N 2.076 121.871 119.914 -0.197 0.000 2.472 210 V HA 0.436 4.556 4.120 0.000 0.000 0.290 210 V C -0.213 175.805 176.094 -0.127 0.000 1.037 210 V CA -0.732 61.462 62.300 -0.176 0.000 0.908 210 V CB 1.460 33.171 31.823 -0.187 0.000 0.985 210 V HN 0.710 nan 8.190 nan 0.000 0.454 211 N N 1.669 120.302 118.700 -0.112 0.000 2.352 211 N HA 0.350 5.090 4.740 0.000 0.000 0.291 211 N C -1.104 174.377 175.510 -0.049 0.000 1.040 211 N CA -0.543 52.462 53.050 -0.075 0.000 0.864 211 N CB 1.243 39.686 38.487 -0.072 0.000 1.440 211 N HN 0.821 nan 8.380 nan 0.000 0.483 212 H N 3.597 122.581 119.070 -0.143 0.000 2.791 212 H HA 0.252 4.808 4.556 0.000 0.000 0.272 212 H C 0.096 175.371 175.328 -0.088 0.000 1.188 212 H CA -0.308 55.651 56.048 -0.147 0.000 1.436 212 H CB 0.845 30.507 29.762 -0.168 0.000 1.467 212 H HN 0.604 nan 8.280 nan 0.000 0.500 213 K N 3.053 123.263 120.400 -0.317 0.000 2.032 213 K HA -0.091 4.229 4.320 0.000 0.000 0.209 213 K C -1.009 175.397 176.600 -0.323 0.000 1.048 213 K CA 1.459 57.592 56.287 -0.257 0.000 0.927 213 K CB -0.615 31.775 32.500 -0.183 0.000 0.712 213 K HN 0.429 nan 8.250 nan 0.000 0.441 214 P HA -0.200 nan 4.420 nan 0.000 0.218 214 P C 0.781 177.969 177.300 -0.187 0.000 1.147 214 P CA 1.663 64.549 63.100 -0.356 0.000 0.827 214 P CB 0.064 31.507 31.700 -0.428 0.000 0.778 215 S N -3.279 112.320 115.700 -0.169 0.000 2.650 215 S HA 0.161 4.631 4.470 0.000 0.000 0.240 215 S C 0.300 174.915 174.600 0.024 0.000 1.007 215 S CA -0.413 57.820 58.200 0.055 0.000 0.984 215 S CB -1.275 62.090 63.200 0.274 0.000 0.910 215 S HN 0.092 nan 8.310 nan 0.000 0.509 216 N N 0.897 119.571 118.700 -0.043 0.000 2.714 216 N HA -0.145 4.595 4.740 0.000 0.000 0.252 216 N C -0.905 174.603 175.510 -0.004 0.000 1.014 216 N CA 1.086 54.117 53.050 -0.032 0.000 0.735 216 N CB -1.876 36.598 38.487 -0.023 0.000 0.924 216 N HN 0.415 nan 8.380 nan 0.000 0.540 217 T N 0.771 115.336 114.554 0.018 0.000 2.794 217 T HA 0.434 4.784 4.350 0.000 0.000 0.280 217 T C 0.103 174.800 174.700 -0.005 0.000 0.987 217 T CA -0.507 61.608 62.100 0.026 0.000 0.993 217 T CB 1.562 70.473 68.868 0.071 0.000 0.939 217 T HN 0.062 nan 8.240 nan 0.000 0.449 218 K N 2.625 123.010 120.400 -0.025 0.000 2.507 218 K HA 0.637 4.957 4.320 0.000 0.000 0.252 218 K C -1.462 175.106 176.600 -0.054 0.000 0.943 218 K CA -0.666 55.595 56.287 -0.044 0.000 0.808 218 K CB 2.219 34.695 32.500 -0.040 0.000 1.142 218 K HN 0.306 nan 8.250 nan 0.000 0.426 219 V N 2.334 122.202 119.914 -0.076 0.000 2.656 219 V HA 0.341 4.461 4.120 0.000 0.000 0.307 219 V C -0.997 175.036 176.094 -0.101 0.000 1.051 219 V CA -0.912 61.337 62.300 -0.086 0.000 0.893 219 V CB 2.148 33.908 31.823 -0.106 0.000 0.999 219 V HN 0.679 nan 8.190 nan 0.000 0.426 220 D N 3.320 123.670 120.400 -0.083 0.000 2.454 220 D HA 0.344 4.984 4.640 0.000 0.000 0.247 220 D C -0.479 175.782 176.300 -0.066 0.000 1.129 220 D CA -0.515 53.434 54.000 -0.085 0.000 0.877 220 D CB 2.161 42.927 40.800 -0.056 0.000 1.082 220 D HN 0.412 nan 8.370 nan 0.000 0.537 221 K N 1.592 121.941 120.400 -0.086 0.000 2.185 221 K HA 0.286 4.606 4.320 0.000 0.000 0.269 221 K C -0.447 176.159 176.600 0.010 0.000 0.987 221 K CA -0.671 55.593 56.287 -0.039 0.000 0.865 221 K CB 1.289 33.760 32.500 -0.048 0.000 1.090 221 K HN 0.016 nan 8.250 nan 0.000 0.450 222 K N 3.546 123.977 120.400 0.051 0.000 2.227 222 K HA 0.332 4.652 4.320 0.000 0.000 0.280 222 K C -0.850 175.835 176.600 0.143 0.000 1.041 222 K CA -0.739 55.610 56.287 0.102 0.000 0.905 222 K CB 0.878 33.422 32.500 0.074 0.000 1.068 222 K HN 0.415 nan 8.250 nan 0.000 0.470 227 P HA 0.126 nan 4.420 nan 0.000 0.276 227 P C -0.642 176.692 177.300 0.057 0.000 1.243 227 P CA -0.023 63.117 63.100 0.067 0.000 0.768 227 P CB 0.498 32.233 31.700 0.059 0.000 0.856 233 C N 0.000 119.311 119.300 0.019 0.000 2.653 233 C HA 0.000 4.460 4.460 0.000 0.000 0.325 233 C CA 0.000 59.027 59.018 0.015 0.000 1.963 233 C CB 0.000 27.749 27.740 0.014 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568