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 3bcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSAS SSSNYcNQMM XXRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.505 32.500 0.009 0.000 1.064 2 E N 1.951 122.158 120.200 0.013 0.000 2.415 2 E HA 0.069 4.420 4.350 0.001 0.000 0.263 2 E C -0.055 176.559 176.600 0.023 0.000 0.995 2 E CA 0.143 56.554 56.400 0.017 0.000 0.915 2 E CB 0.684 30.394 29.700 0.017 0.000 0.951 2 E HN 0.476 nan 8.360 nan 0.000 0.449 3 S N 3.409 119.125 115.700 0.027 0.000 2.585 3 S HA 0.245 4.715 4.470 0.001 0.000 0.273 3 S C 1.137 175.765 174.600 0.046 0.000 1.339 3 S CA -0.030 58.188 58.200 0.030 0.000 1.028 3 S CB 1.535 64.751 63.200 0.027 0.000 0.906 3 S HN 0.661 nan 8.310 nan 0.000 0.528 4 A N 3.712 126.559 122.820 0.046 0.000 1.908 4 A HA 0.088 4.408 4.320 0.001 0.000 0.218 4 A C 2.468 180.114 177.584 0.102 0.000 1.181 4 A CA 2.069 54.147 52.037 0.067 0.000 0.627 4 A CB -1.737 17.293 19.000 0.050 0.000 0.818 4 A HN 1.439 nan 8.150 nan 0.000 0.445 5 A N -0.123 122.740 122.820 0.072 0.000 1.865 5 A HA 0.109 4.430 4.320 0.001 0.000 0.217 5 A C 2.534 180.212 177.584 0.156 0.000 1.191 5 A CA 2.348 54.435 52.037 0.083 0.000 0.623 5 A CB -1.143 17.872 19.000 0.026 0.000 0.826 5 A HN 1.171 nan 8.150 nan 0.000 0.444 6 A N -0.595 122.287 122.820 0.104 0.000 1.972 6 A HA -0.163 4.158 4.320 0.001 0.000 0.219 6 A C 2.132 179.775 177.584 0.099 0.000 1.169 6 A CA 1.930 54.023 52.037 0.093 0.000 0.635 6 A CB -0.431 18.602 19.000 0.054 0.000 0.810 6 A HN 0.551 nan 8.150 nan 0.000 0.446 7 K N -1.436 119.027 120.400 0.106 0.000 2.097 7 K HA -0.142 4.179 4.320 0.001 0.000 0.205 7 K C 1.770 178.436 176.600 0.111 0.000 1.050 7 K CA 1.453 57.789 56.287 0.081 0.000 0.938 7 K CB -0.293 32.257 32.500 0.082 0.000 0.718 7 K HN 0.455 nan 8.250 nan 0.000 0.442 8 F N 2.320 122.306 119.950 0.059 0.000 2.134 8 F HA -0.157 4.370 4.527 0.001 0.000 0.299 8 F C 1.875 177.734 175.800 0.097 0.000 1.097 8 F CA 1.628 59.709 58.000 0.134 0.000 1.264 8 F CB 0.069 39.137 39.000 0.114 0.000 1.001 8 F HN 0.105 nan 8.300 nan 0.000 0.479 9 E N 0.029 120.359 120.200 0.217 0.000 2.051 9 E HA -0.264 4.086 4.350 0.001 0.000 0.192 9 E C 2.309 178.882 176.600 -0.045 0.000 0.991 9 E CA 1.223 57.679 56.400 0.094 0.000 0.799 9 E CB -0.382 29.395 29.700 0.129 0.000 0.748 9 E HN 0.415 nan 8.360 nan 0.000 0.449 10 R N 1.145 121.619 120.500 -0.044 0.000 2.081 10 R HA -0.183 4.157 4.340 0.001 0.000 0.235 10 R C 2.063 178.255 176.300 -0.179 0.000 1.131 10 R CA 1.624 57.674 56.100 -0.083 0.000 0.960 10 R CB 0.046 30.312 30.300 -0.055 0.000 0.856 10 R HN 0.190 nan 8.270 nan 0.000 0.436 11 Q N -1.628 117.992 119.800 -0.299 0.000 2.354 11 Q HA -0.028 4.312 4.340 0.001 0.000 0.203 11 Q C 0.747 176.223 176.000 -0.874 0.000 0.933 11 Q CA 0.713 56.172 55.803 -0.574 0.000 0.901 11 Q CB 0.586 28.902 28.738 -0.703 0.000 1.007 11 Q HN 0.583 nan 8.270 nan 0.000 0.495 12 H N -2.046 116.791 119.070 -0.389 0.000 3.398 12 H HA 0.255 4.811 4.556 0.001 0.000 0.260 12 H C -0.079 175.067 175.328 -0.303 0.000 1.189 12 H CA -0.012 55.773 56.048 -0.438 0.000 1.145 12 H CB 0.978 30.250 29.762 -0.816 0.000 1.599 12 H HN 0.084 nan 8.280 nan 0.000 0.615 13 M N 1.268 120.785 119.600 -0.138 0.000 2.268 13 M HA 0.247 4.728 4.480 0.001 0.000 0.344 13 M C -0.501 175.783 176.300 -0.026 0.000 1.106 13 M CA -0.168 55.111 55.300 -0.035 0.000 1.010 13 M CB 1.938 34.556 32.600 0.030 0.000 1.649 13 M HN -0.053 nan 8.290 nan 0.000 0.443 14 D N 1.069 121.465 120.400 -0.007 0.000 2.978 14 D HA 0.254 4.895 4.640 0.001 0.000 0.268 14 D C 0.416 176.720 176.300 0.008 0.000 1.252 14 D CA 0.061 54.057 54.000 -0.006 0.000 0.771 14 D CB 0.704 41.494 40.800 -0.016 0.000 1.361 14 D HN 0.471 nan 8.370 nan 0.000 0.558 15 S N -0.330 115.380 115.700 0.017 0.000 2.387 15 S HA -0.077 4.394 4.470 0.001 0.000 0.230 15 S C 1.597 176.208 174.600 0.017 0.000 1.035 15 S CA 0.858 59.071 58.200 0.023 0.000 1.014 15 S CB -0.213 63.004 63.200 0.028 0.000 0.836 15 S HN 0.543 nan 8.310 nan 0.000 0.466 16 G N 3.693 112.501 108.800 0.012 0.000 2.428 16 G HA2 0.174 4.134 3.960 0.001 0.000 0.290 16 G HA3 0.174 4.134 3.960 0.001 0.000 0.290 16 G C 0.005 174.911 174.900 0.010 0.000 0.996 16 G CA -0.602 44.504 45.100 0.010 0.000 1.406 16 G HN 0.725 nan 8.290 nan 0.000 0.445 17 N N 1.390 120.098 118.700 0.013 0.000 2.090 17 N HA -0.112 4.628 4.740 0.001 0.000 0.287 17 N C 0.549 176.065 175.510 0.010 0.000 1.383 17 N CA 0.380 53.438 53.050 0.014 0.000 0.899 17 N CB 0.445 38.942 38.487 0.018 0.000 1.251 17 N HN 0.193 nan 8.380 nan 0.000 0.492 18 S N 2.463 118.167 115.700 0.006 0.000 4.139 18 S HA 0.397 4.868 4.470 0.001 0.000 0.215 18 S C 0.562 175.163 174.600 0.001 0.000 1.390 18 S CA -0.053 58.148 58.200 0.001 0.000 0.885 18 S CB -0.647 62.550 63.200 -0.005 0.000 1.560 18 S HN 0.789 nan 8.310 nan 0.000 0.449 19 A N 2.151 124.975 122.820 0.007 0.000 2.502 19 A HA 0.288 4.609 4.320 0.001 0.000 0.253 19 A C 1.390 178.985 177.584 0.018 0.000 0.938 19 A CA 0.282 52.324 52.037 0.009 0.000 1.086 19 A CB -0.644 18.366 19.000 0.016 0.000 1.176 19 A HN 0.788 nan 8.150 nan 0.000 0.499 20 S N -0.633 115.076 115.700 0.015 0.000 2.377 20 S HA -0.075 4.395 4.470 0.001 0.000 0.223 20 S C 1.870 176.482 174.600 0.020 0.000 1.030 20 S CA 1.623 59.835 58.200 0.020 0.000 0.970 20 S CB -0.461 62.747 63.200 0.014 0.000 0.830 20 S HN 0.339 nan 8.310 nan 0.000 0.473 21 S N 1.045 116.751 115.700 0.009 0.000 2.400 21 S HA -0.006 4.465 4.470 0.001 0.000 0.232 21 S C 1.847 176.457 174.600 0.018 0.000 1.025 21 S CA 1.331 59.534 58.200 0.006 0.000 0.993 21 S CB -0.416 62.779 63.200 -0.009 0.000 0.808 21 S HN 0.622 nan 8.310 nan 0.000 0.478 22 S N 0.001 115.711 115.700 0.017 0.000 2.559 22 S HA 0.144 4.615 4.470 0.001 0.000 0.226 22 S C 1.549 176.198 174.600 0.081 0.000 1.000 22 S CA 0.517 58.737 58.200 0.034 0.000 0.948 22 S CB -0.055 63.123 63.200 -0.037 0.000 0.870 22 S HN 0.591 nan 8.310 nan 0.000 0.497 23 S N 0.916 116.656 115.700 0.066 0.000 2.555 23 S HA 0.148 4.619 4.470 0.001 0.000 0.230 23 S C 0.535 175.191 174.600 0.093 0.000 0.978 23 S CA 0.453 58.698 58.200 0.075 0.000 0.934 23 S CB -0.330 62.901 63.200 0.052 0.000 0.766 23 S HN 0.468 nan 8.310 nan 0.000 0.533 24 N N 0.089 118.847 118.700 0.096 0.000 2.517 24 N HA 0.288 5.029 4.740 0.001 0.000 0.285 24 N C -0.067 175.495 175.510 0.087 0.000 1.528 24 N CA -0.395 52.704 53.050 0.082 0.000 0.892 24 N CB 0.377 38.894 38.487 0.049 0.000 1.356 24 N HN 0.452 nan 8.380 nan 0.000 0.495 25 Y N -0.141 120.154 120.300 -0.007 0.000 2.231 25 Y HA -0.018 4.532 4.550 0.001 0.000 0.294 25 Y C 1.809 177.672 175.900 -0.061 0.000 1.120 25 Y CA 1.328 59.400 58.100 -0.045 0.000 1.141 25 Y CB -0.206 38.227 38.460 -0.046 0.000 1.022 25 Y HN 0.133 nan 8.280 nan 0.000 0.523 26 c N 1.531 120.093 118.600 -0.064 0.000 2.425 26 c HA -0.180 4.391 4.570 0.001 0.000 0.277 26 c C 2.485 176.405 174.090 -0.284 0.000 1.280 26 c CA 1.332 57.547 56.329 -0.190 0.000 1.744 26 c CB -1.351 41.192 42.510 0.054 0.000 1.989 26 c HN 0.641 nan 8.230 nan 0.000 0.491 27 N N 0.752 119.385 118.700 -0.111 0.000 2.069 27 N HA -0.134 4.606 4.740 0.001 0.000 0.191 27 N C 1.883 177.305 175.510 -0.148 0.000 1.031 27 N CA 1.304 54.315 53.050 -0.064 0.000 0.852 27 N CB -0.555 37.952 38.487 0.034 0.000 1.018 27 N HN 0.590 nan 8.380 nan 0.000 0.423 28 Q N 0.141 119.833 119.800 -0.180 0.000 2.020 28 Q HA -0.014 4.326 4.340 0.001 0.000 0.202 28 Q C 2.090 177.922 176.000 -0.281 0.000 0.982 28 Q CA 0.954 56.638 55.803 -0.197 0.000 0.838 28 Q CB -0.334 28.296 28.738 -0.181 0.000 0.899 28 Q HN 0.386 nan 8.270 nan 0.000 0.423 29 M N -0.216 119.096 119.600 -0.480 0.000 2.080 29 M HA -0.074 4.406 4.480 0.001 0.000 0.260 29 M C 1.280 177.435 176.300 -0.241 0.000 1.068 29 M CA 0.940 55.934 55.300 -0.511 0.000 1.109 29 M CB -0.851 31.144 32.600 -1.008 0.000 1.342 29 M HN 0.169 nan 8.290 nan 0.000 0.405 34 K N 0.499 120.907 120.400 0.013 0.000 3.148 34 K HA -0.166 4.154 4.320 0.001 0.000 0.267 34 K C 0.525 177.147 176.600 0.035 0.000 0.996 34 K CA 1.186 57.489 56.287 0.025 0.000 0.737 34 K CB -1.074 31.442 32.500 0.026 0.000 1.308 34 K HN 0.223 nan 8.250 nan 0.000 0.470 35 M N -0.148 119.472 119.600 0.033 0.000 2.412 35 M HA 0.010 4.491 4.480 0.001 0.000 0.315 35 M C 0.826 177.185 176.300 0.098 0.000 1.092 35 M CA 0.450 55.778 55.300 0.047 0.000 0.974 35 M CB 0.828 33.435 32.600 0.013 0.000 1.437 35 M HN 0.332 nan 8.290 nan 0.000 0.524 36 T N -2.859 111.761 114.554 0.110 0.000 3.393 36 T HA 0.281 4.632 4.350 0.001 0.000 0.298 36 T C -0.014 174.817 174.700 0.219 0.000 1.004 36 T CA -0.507 61.703 62.100 0.182 0.000 0.956 36 T CB 0.290 69.245 68.868 0.145 0.000 1.182 36 T HN 0.053 nan 8.240 nan 0.000 0.497 37 Q N 1.049 120.955 119.800 0.176 0.000 2.368 37 Q HA 0.537 4.877 4.340 0.001 0.000 0.256 37 Q C 1.149 177.253 176.000 0.173 0.000 0.980 37 Q CA 0.445 56.356 55.803 0.179 0.000 0.887 37 Q CB 1.236 30.032 28.738 0.097 0.000 1.221 37 Q HN 0.626 nan 8.270 nan 0.000 0.458 38 G N 2.996 111.950 108.800 0.257 0.000 2.579 38 G HA2 -0.264 3.697 3.960 0.001 0.000 0.222 38 G HA3 -0.264 3.697 3.960 0.001 0.000 0.222 38 G C 0.075 174.593 174.900 -0.637 0.000 1.201 38 G CA 0.555 45.605 45.100 -0.082 0.000 0.710 38 G HN 0.579 nan 8.290 nan 0.000 0.516 39 K N -0.311 119.968 120.400 -0.202 0.000 2.575 39 K HA 0.577 4.898 4.320 0.001 0.000 0.279 39 K C -1.083 175.626 176.600 0.180 0.000 0.969 39 K CA -0.277 55.900 56.287 -0.185 0.000 0.868 39 K CB 1.056 33.455 32.500 -0.168 0.000 1.457 39 K HN 0.450 nan 8.250 nan 0.000 0.426 40 c N 1.994 120.732 118.600 0.229 0.000 2.281 40 c HA 0.291 4.861 4.570 0.001 0.000 0.336 40 c C 0.488 174.685 174.090 0.178 0.000 1.217 40 c CA -0.568 55.907 56.329 0.242 0.000 1.730 40 c CB -0.861 41.756 42.510 0.178 0.000 2.338 40 c HN 0.839 nan 8.230 nan 0.000 0.521 41 K N 6.350 126.875 120.400 0.207 0.000 2.430 41 K HA 0.018 4.338 4.320 0.001 0.000 0.280 41 K C -0.920 175.797 176.600 0.196 0.000 1.063 41 K CA -0.556 55.822 56.287 0.152 0.000 1.071 41 K CB 0.713 33.282 32.500 0.115 0.000 0.899 41 K HN 0.423 nan 8.250 nan 0.000 0.473 42 P HA -0.181 nan 4.420 nan 0.000 0.215 42 P C -0.133 177.225 177.300 0.097 0.000 1.157 42 P CA 0.955 64.086 63.100 0.052 0.000 0.874 42 P CB 0.193 31.907 31.700 0.023 0.000 0.790 43 V N -0.368 119.603 119.914 0.095 0.000 2.789 43 V HA 0.542 4.662 4.120 0.001 0.000 0.311 43 V C -0.546 175.560 176.094 0.020 0.000 1.073 43 V CA -0.557 61.790 62.300 0.078 0.000 0.921 43 V CB 1.741 33.593 31.823 0.048 0.000 1.009 43 V HN 0.093 nan 8.190 nan 0.000 0.426 44 N N 1.016 119.693 118.700 -0.039 0.000 2.555 44 N HA 0.543 5.284 4.740 0.001 0.000 0.265 44 N C -1.312 173.979 175.510 -0.364 0.000 1.135 44 N CA -0.287 52.622 53.050 -0.235 0.000 0.925 44 N CB 2.359 40.668 38.487 -0.296 0.000 1.662 44 N HN 0.618 nan 8.380 nan 0.000 0.489 45 T N 2.056 116.238 114.554 -0.620 0.000 2.856 45 T HA 0.576 4.927 4.350 0.001 0.000 0.283 45 T C -1.266 172.927 174.700 -0.846 0.000 1.008 45 T CA -0.181 61.532 62.100 -0.645 0.000 0.997 45 T CB 0.435 68.865 68.868 -0.730 0.000 0.992 45 T HN 0.262 nan 8.240 nan 0.000 0.454 46 F N 1.466 121.251 119.950 -0.274 0.000 2.467 46 F HA 0.495 5.022 4.527 0.001 0.000 0.336 46 F C -0.056 175.513 175.800 -0.386 0.000 1.123 46 F CA -1.061 56.803 58.000 -0.226 0.000 0.964 46 F CB 1.516 40.528 39.000 0.019 0.000 1.136 46 F HN 0.176 nan 8.300 nan 0.000 0.447 47 V N 4.314 124.201 119.914 -0.044 0.000 2.368 47 V HA 0.136 4.256 4.120 0.001 0.000 0.266 47 V C -0.077 176.050 176.094 0.055 0.000 1.045 47 V CA -0.613 61.654 62.300 -0.055 0.000 0.899 47 V CB 0.177 32.024 31.823 0.041 0.000 1.006 47 V HN 0.555 nan 8.190 nan 0.000 0.470 48 H N 4.386 123.497 119.070 0.069 0.000 2.640 48 H HA 0.493 5.049 4.556 0.001 0.000 0.220 48 H C 0.093 175.434 175.328 0.021 0.000 1.852 48 H CA -0.218 55.850 56.048 0.033 0.000 1.275 48 H CB -0.131 29.626 29.762 -0.008 0.000 1.675 48 H HN 0.628 nan 8.280 nan 0.000 0.523 49 E N 0.215 120.493 120.200 0.130 0.000 2.429 49 E HA 0.251 4.602 4.350 0.001 0.000 0.276 49 E C -0.167 176.472 176.600 0.066 0.000 0.953 49 E CA -0.827 55.620 56.400 0.078 0.000 0.787 49 E CB 1.765 31.500 29.700 0.057 0.000 1.307 49 E HN 0.284 nan 8.360 nan 0.000 0.458 50 S N 0.453 116.180 115.700 0.045 0.000 2.563 50 S HA -0.002 4.468 4.470 0.001 0.000 0.284 50 S C 1.215 175.839 174.600 0.040 0.000 1.331 50 S CA -0.498 57.724 58.200 0.037 0.000 1.047 50 S CB 0.686 63.901 63.200 0.025 0.000 0.859 50 S HN 0.552 nan 8.310 nan 0.000 0.514 51 L N 2.729 123.974 121.223 0.038 0.000 1.961 51 L HA 0.006 4.347 4.340 0.001 0.000 0.210 51 L C 2.599 179.486 176.870 0.028 0.000 1.072 51 L CA 2.488 57.351 54.840 0.038 0.000 0.749 51 L CB -1.673 40.407 42.059 0.034 0.000 0.889 51 L HN 0.918 nan 8.230 nan 0.000 0.432 52 A N -0.693 122.139 122.820 0.020 0.000 1.915 52 A HA -0.345 3.975 4.320 0.001 0.000 0.220 52 A C 2.089 179.678 177.584 0.010 0.000 1.198 52 A CA 2.338 54.382 52.037 0.011 0.000 0.647 52 A CB -1.217 17.788 19.000 0.008 0.000 0.825 52 A HN 0.633 nan 8.150 nan 0.000 0.456 53 D N -0.582 119.827 120.400 0.015 0.000 2.087 53 D HA -0.119 4.522 4.640 0.001 0.000 0.192 53 D C 2.130 178.440 176.300 0.018 0.000 0.993 53 D CA 1.630 55.639 54.000 0.015 0.000 0.828 53 D CB -0.528 40.285 40.800 0.020 0.000 0.968 53 D HN 0.170 nan 8.370 nan 0.000 0.448 54 V N 0.875 120.807 119.914 0.030 0.000 2.252 54 V HA -0.295 3.825 4.120 0.001 0.000 0.249 54 V C 2.355 178.461 176.094 0.021 0.000 1.056 54 V CA 1.906 64.230 62.300 0.039 0.000 1.022 54 V CB -0.437 31.422 31.823 0.060 0.000 0.641 54 V HN 0.222 nan 8.190 nan 0.000 0.445 55 K N 0.065 120.474 120.400 0.014 0.000 2.173 55 K HA -0.229 4.091 4.320 0.001 0.000 0.207 55 K C 2.144 178.721 176.600 -0.038 0.000 1.046 55 K CA 1.553 57.837 56.287 -0.005 0.000 0.929 55 K CB -0.434 32.064 32.500 -0.002 0.000 0.720 55 K HN 0.543 nan 8.250 nan 0.000 0.453 56 A N 0.627 123.428 122.820 -0.032 0.000 2.015 56 A HA -0.073 4.248 4.320 0.001 0.000 0.219 56 A C 2.170 179.706 177.584 -0.080 0.000 1.163 56 A CA 0.980 52.984 52.037 -0.054 0.000 0.646 56 A CB -0.308 18.675 19.000 -0.029 0.000 0.806 56 A HN 0.083 nan 8.150 nan 0.000 0.448 57 V N -1.112 118.774 119.914 -0.047 0.000 2.688 57 V HA -0.301 3.819 4.120 0.001 0.000 0.256 57 V C 2.392 178.401 176.094 -0.141 0.000 1.084 57 V CA 1.685 63.965 62.300 -0.033 0.000 1.103 57 V CB -1.234 30.604 31.823 0.026 0.000 0.688 57 V HN 0.711 nan 8.190 nan 0.000 0.480 58 c N 0.202 118.673 118.600 -0.216 0.000 2.422 58 c HA -0.073 4.497 4.570 0.001 0.000 0.286 58 c C 2.390 175.869 174.090 -1.020 0.000 1.412 58 c CA 1.506 57.558 56.329 -0.462 0.000 1.786 58 c CB -1.088 41.283 42.510 -0.231 0.000 1.835 58 c HN 0.644 nan 8.230 nan 0.000 0.533 59 S N -1.476 113.878 115.700 -0.577 0.000 2.730 59 S HA 0.137 4.607 4.470 0.001 0.000 0.244 59 S C 0.448 174.921 174.600 -0.211 0.000 1.022 59 S CA -0.264 57.662 58.200 -0.457 0.000 1.014 59 S CB 0.382 63.447 63.200 -0.225 0.000 0.963 59 S HN 0.652 nan 8.310 nan 0.000 0.540 60 Q N 1.935 121.652 119.800 -0.138 0.000 2.860 60 Q HA 0.304 4.645 4.340 0.001 0.000 0.207 60 Q C 0.401 176.503 176.000 0.171 0.000 1.139 60 Q CA -0.262 55.559 55.803 0.031 0.000 0.661 60 Q CB 0.151 28.919 28.738 0.051 0.000 4.670 60 Q HN 0.230 nan 8.270 nan 0.000 0.380 61 K N 0.953 121.450 120.400 0.162 0.000 2.414 61 K HA 0.010 4.330 4.320 0.001 0.000 0.272 61 K C -0.846 175.881 176.600 0.212 0.000 0.993 61 K CA 0.028 56.404 56.287 0.150 0.000 0.964 61 K CB 0.653 33.190 32.500 0.062 0.000 0.925 61 K HN 0.179 nan 8.250 nan 0.000 0.487 62 K N 2.660 123.098 120.400 0.064 0.000 2.098 62 K HA 0.443 4.763 4.320 0.001 0.000 0.261 62 K C -1.174 175.325 176.600 -0.168 0.000 0.987 62 K CA -0.507 55.659 56.287 -0.201 0.000 0.916 62 K CB 1.048 33.434 32.500 -0.188 0.000 1.039 62 K HN 0.492 nan 8.250 nan 0.000 0.455 63 V N -1.211 118.557 119.914 -0.244 0.000 3.226 63 V HA 0.512 4.632 4.120 0.001 0.000 0.304 63 V C -0.974 175.032 176.094 -0.147 0.000 1.336 63 V CA -1.150 61.060 62.300 -0.150 0.000 1.066 63 V CB 1.517 33.275 31.823 -0.108 0.000 1.087 63 V HN 0.842 nan 8.190 nan 0.000 0.451 64 T N -0.620 113.874 114.554 -0.100 0.000 2.728 64 T HA 0.433 4.784 4.350 0.001 0.000 0.296 64 T C 0.225 174.885 174.700 -0.067 0.000 0.940 64 T CA -0.320 61.732 62.100 -0.081 0.000 1.013 64 T CB 0.165 68.997 68.868 -0.060 0.000 0.912 64 T HN 0.939 nan 8.240 nan 0.000 0.484 65 c N 4.375 122.940 118.600 -0.059 0.000 2.641 65 c HA 0.036 4.607 4.570 0.001 0.000 0.412 65 c C 2.490 176.567 174.090 -0.022 0.000 1.312 65 c CA -0.537 55.774 56.329 -0.031 0.000 1.838 65 c CB -0.356 42.153 42.510 -0.002 0.000 2.682 65 c HN 1.122 nan 8.230 nan 0.000 0.627 66 K N 2.157 122.550 120.400 -0.012 0.000 2.107 66 K HA -0.266 4.054 4.320 0.001 0.000 0.211 66 K C 1.158 177.756 176.600 -0.003 0.000 1.049 66 K CA 2.607 58.889 56.287 -0.007 0.000 0.927 66 K CB -0.407 32.097 32.500 0.005 0.000 0.714 66 K HN 0.870 nan 8.250 nan 0.000 0.452 67 D N 0.009 120.411 120.400 0.003 0.000 2.087 67 D HA -0.103 4.538 4.640 0.001 0.000 0.210 67 D C 1.749 178.041 176.300 -0.014 0.000 0.973 67 D CA 1.755 55.753 54.000 -0.004 0.000 0.882 67 D CB -0.408 40.388 40.800 -0.007 0.000 1.019 67 D HN 0.512 nan 8.370 nan 0.000 0.450 68 G N -0.956 107.833 108.800 -0.020 0.000 4.260 68 G HA2 -0.058 3.902 3.960 0.001 0.000 0.204 68 G HA3 -0.058 3.902 3.960 0.001 0.000 0.204 68 G C 0.173 175.054 174.900 -0.032 0.000 0.952 68 G CA -0.390 44.695 45.100 -0.025 0.000 0.815 68 G HN 0.029 nan 8.290 nan 0.000 0.465 69 Q N 0.812 120.592 119.800 -0.033 0.000 2.428 69 Q HA 0.162 4.503 4.340 0.001 0.000 0.276 69 Q C 1.477 177.445 176.000 -0.054 0.000 1.059 69 Q CA 1.148 56.927 55.803 -0.039 0.000 0.923 69 Q CB 1.122 29.838 28.738 -0.035 0.000 1.283 69 Q HN 0.310 nan 8.270 nan 0.000 0.447 70 T N -0.787 113.732 114.554 -0.058 0.000 3.014 70 T HA -0.080 4.271 4.350 0.001 0.000 0.263 70 T C 1.173 175.799 174.700 -0.123 0.000 1.078 70 T CA 0.577 62.631 62.100 -0.078 0.000 1.135 70 T CB -0.027 68.805 68.868 -0.060 0.000 0.895 70 T HN 0.582 nan 8.240 nan 0.000 0.480 71 N N 2.171 120.801 118.700 -0.116 0.000 2.125 71 N HA -0.060 4.680 4.740 0.001 0.000 0.241 71 N C 0.620 175.948 175.510 -0.303 0.000 1.273 71 N CA 0.116 53.059 53.050 -0.178 0.000 0.947 71 N CB -1.199 37.249 38.487 -0.064 0.000 1.036 71 N HN 0.368 nan 8.380 nan 0.000 0.409 72 c N -3.010 115.456 118.600 -0.224 0.000 0.168 72 c HA -0.165 4.405 4.570 0.001 0.000 0.017 72 c C -1.204 172.629 174.090 -0.428 0.000 0.171 72 c CA -0.025 56.197 56.329 -0.178 0.000 0.499 72 c CB -2.201 40.242 42.510 -0.112 0.000 3.212 72 c HN 0.643 nan 8.230 nan 0.000 1.118 73 Y N 0.286 120.567 120.300 -0.032 0.000 2.562 73 Y HA 0.603 5.153 4.550 0.001 0.000 0.345 73 Y C -0.013 175.861 175.900 -0.044 0.000 1.045 73 Y CA -0.565 57.518 58.100 -0.029 0.000 1.028 73 Y CB 1.412 39.863 38.460 -0.014 0.000 1.297 73 Y HN 0.742 nan 8.280 nan 0.000 0.463 74 Q N 1.877 121.754 119.800 0.128 0.000 2.333 74 Q HA 0.445 4.786 4.340 0.001 0.000 0.268 74 Q C -0.754 175.306 176.000 0.100 0.000 1.007 74 Q CA -0.839 55.002 55.803 0.064 0.000 0.810 74 Q CB 1.438 30.177 28.738 0.001 0.000 1.264 74 Q HN 0.831 nan 8.270 nan 0.000 0.452 75 S N 2.443 118.209 115.700 0.110 0.000 2.558 75 S HA -0.073 4.397 4.470 0.001 0.000 0.287 75 S C 0.747 175.466 174.600 0.198 0.000 1.321 75 S CA 0.327 58.603 58.200 0.128 0.000 1.048 75 S CB 0.983 64.251 63.200 0.113 0.000 0.844 75 S HN 0.863 nan 8.310 nan 0.000 0.512 76 K N 1.577 122.069 120.400 0.154 0.000 2.243 76 K HA 0.172 4.492 4.320 0.001 0.000 0.201 76 K C 0.181 176.942 176.600 0.269 0.000 1.051 76 K CA 0.515 56.901 56.287 0.166 0.000 0.970 76 K CB 0.101 32.656 32.500 0.091 0.000 0.755 76 K HN 0.457 nan 8.250 nan 0.000 0.465 77 S N 0.779 116.570 115.700 0.151 0.000 2.537 77 S HA 0.291 4.761 4.470 0.001 0.000 0.301 77 S C -0.618 173.842 174.600 -0.232 0.000 1.092 77 S CA -0.625 57.576 58.200 0.001 0.000 1.048 77 S CB 1.610 64.809 63.200 -0.001 0.000 1.053 77 S HN 0.482 nan 8.310 nan 0.000 0.501 78 T N 0.403 114.679 114.554 -0.462 0.000 2.766 78 T HA 0.625 4.975 4.350 0.001 0.000 0.295 78 T C -0.113 174.485 174.700 -0.170 0.000 1.024 78 T CA -0.371 61.461 62.100 -0.447 0.000 1.018 78 T CB 0.015 68.659 68.868 -0.375 0.000 1.002 78 T HN 0.537 nan 8.240 nan 0.000 0.532 79 M N 0.172 119.709 119.600 -0.105 0.000 2.618 79 M HA 0.444 4.924 4.480 0.001 0.000 0.281 79 M C -0.550 175.737 176.300 -0.021 0.000 1.267 79 M CA -1.016 54.261 55.300 -0.037 0.000 0.845 79 M CB 2.557 35.154 32.600 -0.005 0.000 1.732 79 M HN 0.502 nan 8.290 nan 0.000 0.461 80 R N 1.915 122.420 120.500 0.007 0.000 2.267 80 R HA 0.648 4.989 4.340 0.001 0.000 0.319 80 R C -0.680 175.583 176.300 -0.061 0.000 1.067 80 R CA -0.111 56.005 56.100 0.027 0.000 0.936 80 R CB 0.044 30.404 30.300 0.101 0.000 1.006 80 R HN 0.636 nan 8.270 nan 0.000 0.452 81 I N -2.320 118.173 120.570 -0.127 0.000 3.174 81 I HA 0.626 4.796 4.170 0.001 0.000 0.313 81 I C -0.856 175.111 176.117 -0.250 0.000 1.155 81 I CA -0.772 60.334 61.300 -0.324 0.000 0.977 81 I CB 2.958 40.877 38.000 -0.136 0.000 1.248 81 I HN 0.238 nan 8.210 nan 0.000 0.453 82 T N 1.624 116.040 114.554 -0.230 0.000 2.861 82 T HA 0.349 4.699 4.350 0.001 0.000 0.287 82 T C -1.389 173.371 174.700 0.100 0.000 1.003 82 T CA -0.151 61.989 62.100 0.067 0.000 0.977 82 T CB 1.417 70.484 68.868 0.332 0.000 0.996 82 T HN 0.711 nan 8.240 nan 0.000 0.448 83 D N 1.219 121.683 120.400 0.106 0.000 2.233 83 D HA 0.492 5.133 4.640 0.001 0.000 0.240 83 D C -0.843 175.543 176.300 0.143 0.000 1.074 83 D CA -0.245 53.806 54.000 0.085 0.000 0.838 83 D CB 0.560 41.400 40.800 0.067 0.000 1.124 83 D HN 0.483 nan 8.370 nan 0.000 0.475 84 c N 4.262 122.944 118.600 0.136 0.000 2.319 84 c HA 0.648 5.219 4.570 0.001 0.000 0.323 84 c C 0.069 174.320 174.090 0.268 0.000 1.277 84 c CA -0.809 55.654 56.329 0.223 0.000 1.517 84 c CB 0.203 42.814 42.510 0.167 0.000 2.206 84 c HN 0.575 nan 8.230 nan 0.000 0.486 85 R N 1.432 122.100 120.500 0.281 0.000 2.575 85 R HA 0.343 4.684 4.340 0.001 0.000 0.293 85 R C -0.569 175.723 176.300 -0.013 0.000 0.983 85 R CA -0.451 55.736 56.100 0.146 0.000 0.887 85 R CB 1.518 31.863 30.300 0.075 0.000 1.184 85 R HN 0.870 nan 8.270 nan 0.000 0.445 86 E N 1.914 121.964 120.200 -0.251 0.000 2.465 86 E HA -0.045 4.306 4.350 0.001 0.000 0.260 86 E C -0.024 176.445 176.600 -0.219 0.000 0.980 86 E CA 0.147 56.245 56.400 -0.504 0.000 0.927 86 E CB 0.723 30.177 29.700 -0.411 0.000 0.934 86 E HN 0.567 nan 8.360 nan 0.000 0.459 87 T N 1.049 115.490 114.554 -0.189 0.000 2.732 87 T HA 0.258 4.608 4.350 0.001 0.000 0.287 87 T C 1.278 175.936 174.700 -0.070 0.000 0.993 87 T CA -0.220 61.831 62.100 -0.082 0.000 0.966 87 T CB 1.260 70.100 68.868 -0.046 0.000 1.047 87 T HN 0.492 nan 8.240 nan 0.000 0.527 88 G N -0.113 108.664 108.800 -0.038 0.000 2.448 88 G HA2 -0.051 3.909 3.960 0.001 0.000 0.218 88 G HA3 -0.051 3.909 3.960 0.001 0.000 0.218 88 G C 1.575 176.459 174.900 -0.027 0.000 1.135 88 G CA 0.574 45.657 45.100 -0.028 0.000 0.784 88 G HN 0.752 nan 8.290 nan 0.000 0.543 89 S N 0.155 115.839 115.700 -0.026 0.000 2.496 89 S HA 0.139 4.609 4.470 0.001 0.000 0.224 89 S C 1.353 175.937 174.600 -0.027 0.000 0.996 89 S CA -0.051 58.136 58.200 -0.020 0.000 0.927 89 S CB 0.108 63.300 63.200 -0.013 0.000 0.774 89 S HN 0.215 nan 8.310 nan 0.000 0.524 90 S N 2.259 117.929 115.700 -0.050 0.000 2.596 90 S HA 0.153 4.623 4.470 0.001 0.000 0.298 90 S C -0.202 174.380 174.600 -0.030 0.000 1.255 90 S CA 0.090 58.251 58.200 -0.064 0.000 1.083 90 S CB -0.054 63.059 63.200 -0.144 0.000 0.837 90 S HN 0.471 nan 8.310 nan 0.000 0.499 91 K N 4.759 125.156 120.400 -0.005 0.000 2.656 91 K HA 0.157 4.478 4.320 0.001 0.000 0.253 91 K C -1.244 175.393 176.600 0.062 0.000 1.002 91 K CA -0.700 55.608 56.287 0.035 0.000 0.880 91 K CB 0.617 33.131 32.500 0.024 0.000 1.232 91 K HN 0.637 nan 8.250 nan 0.000 0.456 92 Y N 5.486 125.781 120.300 -0.008 0.000 2.987 92 Y HA -0.055 4.495 4.550 0.000 0.000 0.339 92 Y C -1.396 174.507 175.900 0.005 0.000 1.272 92 Y CA -0.189 57.914 58.100 0.005 0.000 1.562 92 Y CB 0.806 39.270 38.460 0.008 0.000 1.253 92 Y HN 0.534 nan 8.280 nan 0.000 0.604 93 P HA 0.072 nan 4.420 nan 0.000 0.255 93 P C -1.164 175.866 177.300 -0.450 0.000 1.357 93 P CA 0.356 62.824 63.100 -1.052 0.000 0.839 93 P CB -0.072 31.115 31.700 -0.856 0.000 1.356 94 N N 0.018 118.595 118.700 -0.206 0.000 3.091 94 N HA 0.142 4.882 4.740 0.001 0.000 0.255 94 N C -0.490 174.996 175.510 -0.040 0.000 1.204 94 N CA -0.259 52.731 53.050 -0.099 0.000 0.990 94 N CB -0.219 38.231 38.487 -0.062 0.000 1.260 94 N HN 0.082 nan 8.380 nan 0.000 0.502 95 c N 1.334 119.930 118.600 -0.006 0.000 2.653 95 c HA 0.606 5.176 4.570 0.001 0.000 0.421 95 c C 0.954 175.088 174.090 0.074 0.000 1.334 95 c CA -0.773 55.590 56.329 0.056 0.000 1.885 95 c CB -1.194 41.467 42.510 0.252 0.000 2.645 95 c HN 0.634 nan 8.230 nan 0.000 0.601 96 A N 3.283 126.072 122.820 -0.053 0.000 2.375 96 A HA 0.747 5.068 4.320 0.001 0.000 0.295 96 A C -1.299 176.225 177.584 -0.100 0.000 1.066 96 A CA -0.375 51.672 52.037 0.018 0.000 0.722 96 A CB 0.558 19.551 19.000 -0.012 0.000 1.206 96 A HN 0.763 nan 8.150 nan 0.000 0.435 97 Y N 0.682 120.998 120.300 0.027 0.000 2.549 97 Y HA 0.642 5.193 4.550 0.002 0.000 0.339 97 Y C 0.402 176.330 175.900 0.047 0.000 1.053 97 Y CA -0.740 57.383 58.100 0.039 0.000 1.105 97 Y CB 1.972 40.461 38.460 0.047 0.000 1.258 97 Y HN 0.667 nan 8.280 nan 0.000 0.478 98 K N 0.521 121.049 120.400 0.213 0.000 2.206 98 K HA 0.511 4.831 4.320 0.001 0.000 0.264 98 K C -1.163 175.543 176.600 0.177 0.000 0.967 98 K CA -0.431 55.945 56.287 0.148 0.000 0.844 98 K CB 1.008 33.564 32.500 0.093 0.000 1.099 98 K HN 0.690 nan 8.250 nan 0.000 0.441 99 T N 2.845 117.494 114.554 0.158 0.000 2.767 99 T HA 0.299 4.650 4.350 0.001 0.000 0.284 99 T C -0.996 173.780 174.700 0.127 0.000 0.973 99 T CA -0.447 61.759 62.100 0.176 0.000 0.996 99 T CB 1.183 70.171 68.868 0.200 0.000 0.927 99 T HN 0.586 nan 8.240 nan 0.000 0.456 100 T N 3.750 118.378 114.554 0.124 0.000 2.906 100 T HA 0.382 4.732 4.350 0.001 0.000 0.302 100 T C -0.351 174.396 174.700 0.078 0.000 1.002 100 T CA -0.818 61.333 62.100 0.086 0.000 0.988 100 T CB 1.311 70.223 68.868 0.074 0.000 0.972 100 T HN 0.445 nan 8.240 nan 0.000 0.447 101 Q N 2.069 121.904 119.800 0.059 0.000 2.267 101 Q HA 0.678 5.018 4.340 0.001 0.000 0.255 101 Q C -0.033 175.989 176.000 0.036 0.000 0.923 101 Q CA -0.624 55.209 55.803 0.049 0.000 0.925 101 Q CB 1.393 30.151 28.738 0.033 0.000 1.195 101 Q HN 0.719 nan 8.270 nan 0.000 0.417 102 V N -0.899 119.032 119.914 0.028 0.000 3.202 102 V HA 0.635 4.755 4.120 0.001 0.000 0.306 102 V C -1.318 174.782 176.094 0.010 0.000 1.283 102 V CA -1.053 61.260 62.300 0.022 0.000 1.065 102 V CB 2.416 34.255 31.823 0.027 0.000 1.079 102 V HN 0.741 nan 8.190 nan 0.000 0.448 103 E N 0.490 120.693 120.200 0.005 0.000 2.256 103 E HA 0.804 5.154 4.350 0.001 0.000 0.268 103 E C -1.189 175.397 176.600 -0.023 0.000 0.877 103 E CA -0.636 55.755 56.400 -0.014 0.000 0.757 103 E CB 2.172 31.861 29.700 -0.018 0.000 1.183 103 E HN 0.905 nan 8.360 nan 0.000 0.418 104 K N 0.766 121.136 120.400 -0.049 0.000 2.842 104 K HA 0.350 4.671 4.320 0.001 0.000 0.293 104 K C -1.139 175.401 176.600 -0.101 0.000 1.068 104 K CA -0.973 55.282 56.287 -0.053 0.000 0.827 104 K CB 0.576 33.102 32.500 0.042 0.000 1.524 104 K HN 0.281 nan 8.250 nan 0.000 0.368 105 H N 0.456 119.539 119.070 0.022 0.000 2.562 105 H HA 0.422 4.978 4.556 0.001 0.000 0.352 105 H C -0.043 175.289 175.328 0.007 0.000 1.125 105 H CA -0.160 55.897 56.048 0.014 0.000 1.379 105 H CB 1.113 30.877 29.762 0.002 0.000 1.464 105 H HN 0.587 nan 8.280 nan 0.000 0.563 106 I N -0.101 120.531 120.570 0.103 0.000 2.750 106 I HA 0.546 4.717 4.170 0.001 0.000 0.308 106 I C -0.757 175.293 176.117 -0.111 0.000 1.016 106 I CA -1.141 60.153 61.300 -0.010 0.000 1.098 106 I CB 1.922 39.970 38.000 0.081 0.000 1.279 106 I HN 0.339 nan 8.210 nan 0.000 0.454 107 I N 5.535 125.904 120.570 -0.336 0.000 2.439 107 I HA 0.498 4.669 4.170 0.001 0.000 0.285 107 I C -0.115 175.769 176.117 -0.387 0.000 1.021 107 I CA -0.832 60.305 61.300 -0.271 0.000 1.091 107 I CB 1.700 39.561 38.000 -0.232 0.000 1.242 107 I HN 0.576 nan 8.210 nan 0.000 0.439 108 V N 2.783 122.593 119.914 -0.173 0.000 3.103 108 V HA 1.000 5.120 4.120 0.001 0.000 0.318 108 V C -0.305 175.801 176.094 0.021 0.000 1.114 108 V CA -0.654 61.577 62.300 -0.116 0.000 1.020 108 V CB 1.932 33.751 31.823 -0.008 0.000 1.085 108 V HN 0.765 nan 8.190 nan 0.000 0.446 109 A N 0.974 123.842 122.820 0.080 0.000 2.318 109 A HA 0.806 5.127 4.320 0.001 0.000 0.317 109 A C -0.270 177.410 177.584 0.160 0.000 1.159 109 A CA -0.417 51.705 52.037 0.141 0.000 0.799 109 A CB 0.772 19.899 19.000 0.213 0.000 1.194 109 A HN 1.136 nan 8.150 nan 0.000 0.479 110 c N 0.948 119.664 118.600 0.194 0.000 2.407 110 c HA 1.029 5.600 4.570 0.001 0.000 0.366 110 c C 1.011 175.175 174.090 0.123 0.000 1.213 110 c CA 0.333 56.760 56.329 0.163 0.000 2.011 110 c CB 1.497 44.123 42.510 0.193 0.000 2.306 110 c HN 1.251 nan 8.230 nan 0.000 0.527 111 G N -0.950 107.902 108.800 0.087 0.000 2.600 111 G HA2 0.663 4.624 3.960 0.001 0.000 0.293 111 G HA3 0.663 4.624 3.960 0.001 0.000 0.293 111 G C -0.317 174.611 174.900 0.047 0.000 1.408 111 G CA 0.505 45.644 45.100 0.065 0.000 0.782 111 G HN 1.746 nan 8.290 nan 0.000 0.482 112 G N -0.622 108.200 108.800 0.037 0.000 2.726 112 G HA2 0.067 4.027 3.960 0.001 0.000 0.261 112 G HA3 0.067 4.027 3.960 0.001 0.000 0.261 112 G C -0.444 174.470 174.900 0.024 0.000 1.352 112 G CA 0.658 45.775 45.100 0.027 0.000 0.906 112 G HN 0.928 nan 8.290 nan 0.000 0.566 113 K N 1.084 121.494 120.400 0.017 0.000 2.507 113 K HA 0.557 4.878 4.320 0.001 0.000 0.251 113 K C -1.864 174.741 176.600 0.008 0.000 0.943 113 K CA -1.141 55.154 56.287 0.012 0.000 0.794 113 K CB 1.905 34.412 32.500 0.012 0.000 1.188 113 K HN 0.688 nan 8.250 nan 0.000 0.428 114 P HA 0.165 nan 4.420 nan 0.000 0.272 114 P C -0.897 176.402 177.300 -0.002 0.000 1.240 114 P CA -0.650 62.449 63.100 -0.003 0.000 0.791 114 P CB 0.608 32.303 31.700 -0.009 0.000 0.978 115 S N -0.050 115.643 115.700 -0.012 0.000 2.516 115 S HA 0.363 4.833 4.470 0.001 0.000 0.282 115 S C 0.490 175.080 174.600 -0.016 0.000 1.286 115 S CA -0.757 57.438 58.200 -0.009 0.000 1.066 115 S CB 0.029 63.211 63.200 -0.031 0.000 0.884 115 S HN 0.519 nan 8.310 nan 0.000 0.491 116 V N -0.648 119.273 119.914 0.012 0.000 3.007 116 V HA 0.688 4.808 4.120 0.001 0.000 0.311 116 V C -3.202 172.919 176.094 0.045 0.000 1.120 116 V CA -3.314 58.997 62.300 0.018 0.000 0.980 116 V CB 1.420 33.257 31.823 0.023 0.000 1.033 116 V HN 0.513 nan 8.190 nan 0.000 0.429 117 P HA 0.210 nan 4.420 nan 0.000 0.264 117 P C 0.522 177.877 177.300 0.092 0.000 1.193 117 P CA 0.334 63.483 63.100 0.081 0.000 0.763 117 P CB 0.819 32.570 31.700 0.085 0.000 0.810 118 V N -0.286 119.698 119.914 0.117 0.000 3.398 118 V HA 0.388 4.508 4.120 0.001 0.000 0.298 118 V C 0.012 176.226 176.094 0.200 0.000 1.496 118 V CA 0.098 62.472 62.300 0.125 0.000 1.044 118 V CB -0.829 31.054 31.823 0.100 0.000 0.880 118 V HN 0.607 nan 8.190 nan 0.000 0.443 119 H N -0.196 118.920 119.070 0.076 0.000 3.140 119 H HA 0.532 5.088 4.556 0.001 0.000 0.336 119 H C -2.154 173.244 175.328 0.116 0.000 1.142 119 H CA -0.883 55.217 56.048 0.086 0.000 1.308 119 H CB 1.696 31.488 29.762 0.050 0.000 1.970 119 H HN 0.111 nan 8.280 nan 0.000 0.521 120 F N 4.452 124.029 119.950 -0.622 0.000 2.405 120 F HA 0.245 4.772 4.527 0.001 0.000 0.355 120 F C 0.529 175.897 175.800 -0.720 0.000 1.121 120 F CA -0.165 57.549 58.000 -0.477 0.000 1.112 120 F CB 1.016 39.853 39.000 -0.271 0.000 1.126 120 F HN 0.753 nan 8.300 nan 0.000 0.481 121 D N 3.491 123.427 120.400 -0.772 0.000 2.290 121 D HA 0.359 5.000 4.640 0.001 0.000 0.224 121 D C 0.225 176.348 176.300 -0.296 0.000 0.967 121 D CA 1.388 55.141 54.000 -0.412 0.000 0.893 121 D CB 0.507 41.168 40.800 -0.230 0.000 1.037 121 D HN 0.651 nan 8.370 nan 0.000 0.477 122 A N -1.438 121.074 122.820 -0.513 0.000 2.775 122 A HA 0.603 4.923 4.320 0.001 0.000 0.305 122 A C -1.362 176.064 177.584 -0.262 0.000 1.082 122 A CA 0.092 51.995 52.037 -0.224 0.000 0.591 122 A CB 0.261 19.205 19.000 -0.094 0.000 1.472 122 A HN 0.378 nan 8.150 nan 0.000 0.636 123 S N -1.885 113.787 115.700 -0.047 0.000 2.611 123 S HA 0.905 5.375 4.470 0.001 0.000 0.268 123 S C -0.859 173.766 174.600 0.041 0.000 1.156 123 S CA 0.026 58.236 58.200 0.016 0.000 0.817 123 S CB 0.801 64.080 63.200 0.132 0.000 1.122 123 S HN 2.590 nan 8.310 nan 0.000 0.466 124 V N 0.000 119.959 119.914 0.075 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.346 62.300 0.077 0.000 1.235 124 V CB 0.000 31.844 31.823 0.036 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556