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 1kxq_1_F DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG SVQAGGSLSL ScAASTYTDT VGWFRQAPGK EREGVAAIYR DATA SEQUENCE RTGYTYSADS VKGRFTLSQD NNKNTVYLQM NSLKPEDTGI YYcATGNSVR DATA SEQUENCE LASWEGYFYW GQGTQVTVSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.924 176.000 -0.126 0.000 1.003 1 Q CA 0.000 55.738 55.803 -0.109 0.000 1.022 1 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 2 V N 5.379 125.181 119.914 -0.187 0.000 3.029 2 V HA 0.371 4.491 4.120 -0.000 0.000 0.252 2 V C -1.791 174.079 176.094 -0.374 0.000 1.161 2 V CA 0.359 62.550 62.300 -0.181 0.000 0.948 2 V CB 1.291 33.056 31.823 -0.098 0.000 1.055 2 V HN 0.874 nan 8.190 nan 0.000 0.496 3 Q N 6.350 126.015 119.800 -0.226 0.000 2.241 3 Q HA 0.913 5.253 4.340 -0.000 0.000 0.262 3 Q C -1.603 174.405 176.000 0.013 0.000 1.014 3 Q CA -0.992 54.706 55.803 -0.176 0.000 0.885 3 Q CB 2.945 31.643 28.738 -0.067 0.000 1.311 3 Q HN 0.705 nan 8.270 nan 0.000 0.461 4 L N 1.134 122.461 121.223 0.174 0.000 2.422 4 L HA 0.678 5.018 4.340 -0.000 0.000 0.264 4 L C -1.298 175.647 176.870 0.125 0.000 0.984 4 L CA -1.205 53.725 54.840 0.150 0.000 0.819 4 L CB 2.717 44.891 42.059 0.192 0.000 1.330 4 L HN 0.520 nan 8.230 nan 0.000 0.410 5 V N 1.379 121.338 119.914 0.074 0.000 2.569 5 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 5 V C -0.565 175.576 176.094 0.077 0.000 1.044 5 V CA -0.690 61.657 62.300 0.077 0.000 0.874 5 V CB 2.009 33.871 31.823 0.065 0.000 1.002 5 V HN 0.712 nan 8.190 nan 0.000 0.424 6 E N 2.143 122.403 120.200 0.099 0.000 2.277 6 E HA 0.766 5.116 4.350 -0.000 0.000 0.274 6 E C -0.654 176.030 176.600 0.140 0.000 1.022 6 E CA -0.375 56.119 56.400 0.157 0.000 0.853 6 E CB 1.819 31.637 29.700 0.196 0.000 1.086 6 E HN 0.668 nan 8.360 nan 0.000 0.397 7 S N 0.267 116.062 115.700 0.160 0.000 2.618 7 S HA 0.824 5.294 4.470 -0.000 0.000 0.277 7 S C -0.089 174.554 174.600 0.071 0.000 1.138 7 S CA -0.242 58.018 58.200 0.100 0.000 0.844 7 S CB 1.929 65.183 63.200 0.091 0.000 1.127 7 S HN 0.918 nan 8.310 nan 0.000 0.474 8 G N 0.290 109.103 108.800 0.022 0.000 2.482 8 G HA2 0.400 4.360 3.960 -0.000 0.000 0.214 8 G HA3 0.400 4.360 3.960 -0.000 0.000 0.214 8 G C 0.428 175.283 174.900 -0.075 0.000 1.271 8 G CA 0.053 45.132 45.100 -0.035 0.000 0.944 8 G HN 2.254 nan 8.290 nan 0.000 0.568 9 G N -1.715 106.993 108.800 -0.153 0.000 2.553 9 G HA2 0.443 4.403 3.960 -0.000 0.000 0.242 9 G HA3 0.443 4.403 3.960 -0.000 0.000 0.242 9 G C 1.082 175.906 174.900 -0.126 0.000 1.277 9 G CA 1.442 46.431 45.100 -0.184 0.000 0.910 9 G HN 3.325 nan 8.290 nan 0.000 0.576 10 G N -2.597 106.143 108.800 -0.100 0.000 2.341 10 G HA2 0.467 4.426 3.960 -0.000 0.000 0.196 10 G HA3 0.467 4.426 3.960 -0.000 0.000 0.196 10 G C -0.161 174.698 174.900 -0.068 0.000 1.231 10 G CA 0.550 45.609 45.100 -0.069 0.000 1.155 10 G HN 2.265 nan 8.290 nan 0.000 0.529 11 S N -1.231 114.436 115.700 -0.056 0.000 2.536 11 S HA 0.865 5.335 4.470 -0.000 0.000 0.298 11 S C -0.659 173.911 174.600 -0.050 0.000 1.083 11 S CA 0.046 58.219 58.200 -0.046 0.000 0.995 11 S CB 1.978 65.160 63.200 -0.029 0.000 1.058 11 S HN 1.868 nan 8.310 nan 0.000 0.488 12 V N 1.712 121.599 119.914 -0.045 0.000 3.242 12 V HA 0.483 4.603 4.120 -0.000 0.000 0.298 12 V C -1.492 174.585 176.094 -0.027 0.000 1.352 12 V CA -0.712 61.562 62.300 -0.042 0.000 1.052 12 V CB 2.273 34.060 31.823 -0.059 0.000 1.101 12 V HN 0.949 nan 8.190 nan 0.000 0.446 13 Q N 2.641 122.427 119.800 -0.022 0.000 2.259 13 Q HA 0.720 5.060 4.340 -0.000 0.000 0.246 13 Q C 0.171 176.165 176.000 -0.010 0.000 0.920 13 Q CA 0.111 55.906 55.803 -0.014 0.000 0.895 13 Q CB 1.602 30.333 28.738 -0.012 0.000 1.220 13 Q HN 1.317 nan 8.270 nan 0.000 0.439 14 A N 2.065 124.884 122.820 -0.003 0.000 2.587 14 A HA 0.342 4.662 4.320 -0.000 0.000 0.235 14 A C 1.139 178.724 177.584 0.002 0.000 1.044 14 A CA 0.924 52.963 52.037 0.004 0.000 0.754 14 A CB -0.776 18.227 19.000 0.006 0.000 0.968 14 A HN 1.328 nan 8.150 nan 0.000 0.509 15 G N 1.328 110.133 108.800 0.007 0.000 2.234 15 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.235 15 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.235 15 G C 1.064 175.964 174.900 -0.001 0.000 0.997 15 G CA 0.576 45.679 45.100 0.005 0.000 0.623 15 G HN 1.987 nan 8.290 nan 0.000 0.514 16 G N -0.295 108.499 108.800 -0.010 0.000 2.553 16 G HA2 0.595 4.555 3.960 -0.000 0.000 0.278 16 G HA3 0.595 4.555 3.960 -0.000 0.000 0.278 16 G C 0.009 174.887 174.900 -0.036 0.000 1.349 16 G CA 0.793 45.878 45.100 -0.024 0.000 1.037 16 G HN 1.035 nan 8.290 nan 0.000 0.508 17 S N -1.501 114.164 115.700 -0.059 0.000 2.570 17 S HA 0.762 5.232 4.470 -0.000 0.000 0.286 17 S C -0.805 173.718 174.600 -0.128 0.000 1.099 17 S CA -0.417 57.728 58.200 -0.091 0.000 0.913 17 S CB 1.722 64.874 63.200 -0.079 0.000 1.085 17 S HN 0.476 nan 8.310 nan 0.000 0.480 18 L N 1.530 122.637 121.223 -0.192 0.000 2.518 18 L HA 0.648 4.988 4.340 -0.000 0.000 0.257 18 L C -0.833 175.869 176.870 -0.281 0.000 0.980 18 L CA -0.618 54.091 54.840 -0.219 0.000 0.837 18 L CB 2.523 44.431 42.059 -0.252 0.000 1.410 18 L HN 0.807 nan 8.230 nan 0.000 0.410 19 S N 1.601 117.157 115.700 -0.240 0.000 2.526 19 S HA 0.837 5.307 4.470 -0.000 0.000 0.293 19 S C -1.119 173.327 174.600 -0.257 0.000 1.092 19 S CA -0.762 57.289 58.200 -0.247 0.000 0.980 19 S CB 1.830 64.946 63.200 -0.140 0.000 1.048 19 S HN 0.491 nan 8.310 nan 0.000 0.483 20 L N 2.049 123.062 121.223 -0.351 0.000 2.342 20 L HA 0.765 5.105 4.340 -0.000 0.000 0.271 20 L C -0.012 176.810 176.870 -0.080 0.000 1.008 20 L CA -0.616 54.012 54.840 -0.354 0.000 0.818 20 L CB 2.211 43.721 42.059 -0.916 0.000 1.296 20 L HN 0.842 nan 8.230 nan 0.000 0.427 21 S N 0.980 116.772 115.700 0.154 0.000 2.526 21 S HA 0.557 5.027 4.470 -0.000 0.000 0.293 21 S C -1.402 173.410 174.600 0.354 0.000 1.092 21 S CA -0.502 57.848 58.200 0.251 0.000 0.980 21 S CB 1.671 65.002 63.200 0.218 0.000 1.048 21 S HN 0.699 nan 8.310 nan 0.000 0.483 22 c N 4.566 123.299 118.600 0.222 0.000 2.383 22 c HA 0.844 5.414 4.570 -0.000 0.000 0.330 22 c C -0.005 174.062 174.090 -0.038 0.000 1.168 22 c CA -0.273 56.099 56.329 0.071 0.000 1.374 22 c CB -0.466 41.968 42.510 -0.127 0.000 2.014 22 c HN 1.001 nan 8.230 nan 0.000 0.439 23 A N 4.953 127.767 122.820 -0.010 0.000 2.256 23 A HA 0.792 5.112 4.320 -0.000 0.000 0.317 23 A C 0.208 177.786 177.584 -0.011 0.000 1.318 23 A CA -0.002 52.023 52.037 -0.019 0.000 0.894 23 A CB 0.532 19.540 19.000 0.014 0.000 1.165 23 A HN 1.567 nan 8.150 nan 0.000 0.525 24 A N 1.845 124.648 122.820 -0.028 0.000 2.293 24 A HA 0.575 4.895 4.320 -0.000 0.000 0.302 24 A C 1.311 178.891 177.584 -0.007 0.000 1.119 24 A CA 0.154 52.181 52.037 -0.018 0.000 0.823 24 A CB 0.400 19.374 19.000 -0.043 0.000 1.097 24 A HN 1.702 nan 8.150 nan 0.000 0.491 25 S N 0.166 115.860 115.700 -0.009 0.000 2.522 25 S HA 0.185 4.655 4.470 -0.000 0.000 0.227 25 S C 0.682 175.283 174.600 0.002 0.000 0.986 25 S CA 1.011 59.206 58.200 -0.008 0.000 0.929 25 S CB -0.248 62.934 63.200 -0.028 0.000 0.769 25 S HN 1.069 nan 8.310 nan 0.000 0.529 26 T N -0.551 114.007 114.554 0.007 0.000 2.749 26 T HA 0.384 4.734 4.350 -0.000 0.000 0.310 26 T C -2.066 172.662 174.700 0.047 0.000 1.496 26 T CA -0.850 61.272 62.100 0.037 0.000 1.006 26 T CB 0.828 69.711 68.868 0.026 0.000 1.457 26 T HN 0.249 nan 8.240 nan 0.000 0.497 27 Y N 2.563 122.861 120.300 -0.004 0.000 2.425 27 Y HA 0.491 5.041 4.550 0.000 0.000 0.331 27 Y C 0.523 176.429 175.900 0.010 0.000 1.157 27 Y CA 0.538 58.634 58.100 -0.007 0.000 1.372 27 Y CB 0.538 38.988 38.460 -0.017 0.000 1.253 27 Y HN 0.700 nan 8.280 nan 0.000 0.536 28 T N 1.669 115.674 114.554 -0.915 0.000 2.903 28 T HA 0.249 4.599 4.350 -0.000 0.000 0.299 28 T C 0.061 174.209 174.700 -0.919 0.000 1.093 28 T CA -0.915 60.852 62.100 -0.555 0.000 1.002 28 T CB 1.610 70.388 68.868 -0.150 0.000 1.127 28 T HN 0.585 nan 8.240 nan 0.000 0.488 29 D N 1.289 121.430 120.400 -0.432 0.000 2.178 29 D HA 0.073 4.713 4.640 -0.000 0.000 0.202 29 D C 0.425 176.481 176.300 -0.407 0.000 0.974 29 D CA 1.274 55.023 54.000 -0.417 0.000 0.841 29 D CB 0.167 40.830 40.800 -0.230 0.000 0.953 29 D HN 0.666 nan 8.370 nan 0.000 0.478 30 T N 0.246 114.648 114.554 -0.252 0.000 2.861 30 T HA 0.539 4.889 4.350 -0.000 0.000 0.287 30 T C -0.419 174.213 174.700 -0.113 0.000 1.003 30 T CA -0.644 61.376 62.100 -0.133 0.000 0.977 30 T CB 2.914 71.708 68.868 -0.123 0.000 0.996 30 T HN -0.343 nan 8.240 nan 0.000 0.448 31 V N 1.811 121.729 119.914 0.007 0.000 2.638 31 V HA 0.908 5.028 4.120 -0.000 0.000 0.306 31 V C 0.290 176.458 176.094 0.122 0.000 1.052 31 V CA -0.629 61.683 62.300 0.020 0.000 0.885 31 V CB 2.056 33.825 31.823 -0.090 0.000 0.999 31 V HN 1.100 nan 8.190 nan 0.000 0.424 32 G N 2.038 110.875 108.800 0.062 0.000 2.642 32 G HA2 0.692 4.652 3.960 -0.000 0.000 0.293 32 G HA3 0.692 4.652 3.960 -0.000 0.000 0.293 32 G C -2.337 172.443 174.900 -0.200 0.000 1.341 32 G CA -0.643 44.480 45.100 0.039 0.000 0.916 32 G HN 0.531 nan 8.290 nan 0.000 0.474 33 W N -0.209 121.105 121.300 0.023 0.000 2.632 33 W HA 0.731 5.391 4.660 -0.000 0.000 0.328 33 W C -1.021 175.444 176.519 -0.089 0.000 1.044 33 W CA -0.497 56.905 57.345 0.096 0.000 1.225 33 W CB 2.130 31.678 29.460 0.147 0.000 1.396 33 W HN 0.292 nan 8.180 nan 0.000 0.499 34 F N 1.930 122.036 119.950 0.259 0.000 2.611 34 F HA 0.693 5.220 4.527 -0.000 0.000 0.324 34 F C 0.193 176.062 175.800 0.115 0.000 1.061 34 F CA -1.432 56.630 58.000 0.103 0.000 0.954 34 F CB 1.945 41.044 39.000 0.165 0.000 1.301 34 F HN 0.252 nan 8.300 nan 0.000 0.482 35 R N 0.990 121.551 120.500 0.102 0.000 2.774 35 R HA 0.619 4.959 4.340 -0.000 0.000 0.272 35 R C -1.872 174.403 176.300 -0.041 0.000 1.000 35 R CA -1.045 54.936 56.100 -0.199 0.000 0.906 35 R CB 2.261 32.047 30.300 -0.858 0.000 1.227 35 R HN 0.522 nan 8.270 nan 0.000 0.468 36 Q N 1.800 121.575 119.800 -0.041 0.000 2.303 36 Q HA 0.457 4.797 4.340 -0.000 0.000 0.267 36 Q C -1.604 174.379 176.000 -0.028 0.000 1.011 36 Q CA -0.372 55.445 55.803 0.024 0.000 0.740 36 Q CB 2.190 31.028 28.738 0.167 0.000 1.250 36 Q HN 0.820 nan 8.270 nan 0.000 0.458 37 A N 5.089 127.889 122.820 -0.034 0.000 2.304 37 A HA 0.668 4.988 4.320 -0.000 0.000 0.301 37 A C -2.287 175.296 177.584 -0.002 0.000 1.132 37 A CA -1.520 50.507 52.037 -0.016 0.000 0.819 37 A CB 0.216 19.207 19.000 -0.015 0.000 1.094 37 A HN 0.553 nan 8.150 nan 0.000 0.492 38 P HA 0.088 nan 4.420 nan 0.000 0.249 38 P C 0.673 177.974 177.300 0.001 0.000 1.140 38 P CA 2.539 65.643 63.100 0.007 0.000 0.803 38 P CB -0.149 31.556 31.700 0.010 0.000 0.745 39 G N 1.765 110.564 108.800 -0.001 0.000 2.470 39 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.286 39 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.286 39 G C -0.320 174.574 174.900 -0.010 0.000 1.115 39 G CA 0.175 45.272 45.100 -0.006 0.000 1.122 39 G HN 0.751 nan 8.290 nan 0.000 0.522 40 K N -0.605 119.787 120.400 -0.013 0.000 2.736 40 K HA 0.372 4.692 4.320 -0.000 0.000 0.290 40 K C -0.340 176.244 176.600 -0.027 0.000 1.033 40 K CA -0.802 55.473 56.287 -0.019 0.000 0.852 40 K CB 0.809 33.298 32.500 -0.018 0.000 1.494 40 K HN 0.226 nan 8.250 nan 0.000 0.378 41 E N 2.252 122.432 120.200 -0.034 0.000 2.345 41 E HA 0.184 4.534 4.350 -0.000 0.000 0.259 41 E C -0.465 176.107 176.600 -0.048 0.000 1.117 41 E CA -0.650 55.720 56.400 -0.051 0.000 0.913 41 E CB 0.837 30.506 29.700 -0.053 0.000 1.057 41 E HN 0.498 nan 8.360 nan 0.000 0.432 42 R N 0.559 121.015 120.500 -0.074 0.000 2.640 42 R HA -0.024 4.316 4.340 -0.000 0.000 0.270 42 R C 0.010 176.305 176.300 -0.007 0.000 1.024 42 R CA 0.423 56.496 56.100 -0.045 0.000 1.085 42 R CB 0.411 30.606 30.300 -0.176 0.000 0.963 42 R HN 0.759 nan 8.270 nan 0.000 0.426 43 E N 2.188 122.397 120.200 0.015 0.000 2.356 43 E HA 0.360 4.710 4.350 -0.000 0.000 0.275 43 E C -0.842 175.568 176.600 -0.317 0.000 0.904 43 E CA -1.219 55.112 56.400 -0.115 0.000 0.757 43 E CB 1.441 31.056 29.700 -0.141 0.000 1.232 43 E HN 0.653 nan 8.360 nan 0.000 0.442 44 G N 0.864 109.092 108.800 -0.953 0.000 2.441 44 G HA2 0.318 4.278 3.960 -0.000 0.000 0.243 44 G HA3 0.318 4.278 3.960 -0.000 0.000 0.243 44 G C 0.257 174.446 174.900 -1.184 0.000 1.281 44 G CA -0.319 43.512 45.100 -2.115 0.000 0.854 44 G HN 0.340 nan 8.290 nan 0.000 0.560 45 V N 1.715 121.192 119.914 -0.729 0.000 2.840 45 V HA 0.609 4.729 4.120 -0.000 0.000 0.234 45 V C 1.173 177.404 176.094 0.228 0.000 1.159 45 V CA 1.494 63.743 62.300 -0.085 0.000 1.194 45 V CB -0.147 31.772 31.823 0.160 0.000 0.971 45 V HN 1.113 nan 8.190 nan 0.000 0.494 46 A N -0.763 122.280 122.820 0.372 0.000 2.605 46 A HA 0.911 5.231 4.320 -0.000 0.000 0.294 46 A C -1.207 176.647 177.584 0.450 0.000 1.062 46 A CA 0.147 52.444 52.037 0.433 0.000 0.682 46 A CB 1.542 20.717 19.000 0.291 0.000 1.278 46 A HN 0.870 nan 8.150 nan 0.000 0.410 47 A N 0.596 123.599 122.820 0.304 0.000 2.539 47 A HA 0.861 5.181 4.320 -0.000 0.000 0.296 47 A C -1.211 176.449 177.584 0.126 0.000 1.073 47 A CA -0.318 51.865 52.037 0.242 0.000 0.700 47 A CB 1.163 20.291 19.000 0.215 0.000 1.296 47 A HN 1.872 nan 8.150 nan 0.000 0.405 48 I N 0.310 120.963 120.570 0.139 0.000 2.647 48 I HA 0.546 4.716 4.170 -0.000 0.000 0.295 48 I C -1.793 174.427 176.117 0.171 0.000 1.078 48 I CA -0.906 60.462 61.300 0.113 0.000 1.048 48 I CB 1.855 39.919 38.000 0.106 0.000 1.239 48 I HN 0.767 nan 8.210 nan 0.000 0.421 49 Y N 7.085 127.443 120.300 0.097 0.000 2.385 49 Y HA 0.420 4.970 4.550 -0.000 0.000 0.341 49 Y C 1.026 177.002 175.900 0.126 0.000 0.965 49 Y CA -0.386 57.786 58.100 0.121 0.000 1.180 49 Y CB 0.822 39.410 38.460 0.213 0.000 1.139 49 Y HN 0.571 nan 8.280 nan 0.000 0.502 50 R N 3.366 123.752 120.500 -0.189 0.000 2.237 50 R HA -0.082 4.258 4.340 -0.000 0.000 0.219 50 R C 1.648 177.969 176.300 0.036 0.000 1.080 50 R CA 0.810 56.883 56.100 -0.046 0.000 0.995 50 R CB 0.073 30.323 30.300 -0.083 0.000 0.875 50 R HN 0.722 nan 8.270 nan 0.000 0.462 51 R N -0.152 120.273 120.500 -0.125 0.000 2.148 51 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 51 R C 1.760 178.134 176.300 0.123 0.000 1.088 51 R CA 1.790 57.902 56.100 0.021 0.000 0.985 51 R CB 0.067 30.389 30.300 0.036 0.000 0.880 51 R HN 0.322 nan 8.270 nan 0.000 0.451 52 T N -6.010 108.666 114.554 0.204 0.000 2.966 52 T HA 0.253 4.603 4.350 -0.000 0.000 0.254 52 T C 1.280 176.098 174.700 0.196 0.000 0.961 52 T CA 0.444 62.669 62.100 0.208 0.000 0.915 52 T CB 1.291 70.315 68.868 0.260 0.000 1.186 52 T HN 0.279 nan 8.240 nan 0.000 0.505 53 G N 1.074 110.001 108.800 0.212 0.000 2.175 53 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 53 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 53 G C -0.078 174.945 174.900 0.205 0.000 0.982 53 G CA -0.034 45.172 45.100 0.176 0.000 0.641 53 G HN 0.901 nan 8.290 nan 0.000 0.527 54 Y N 2.741 123.135 120.300 0.156 0.000 2.610 54 Y HA 0.402 4.952 4.550 -0.000 0.000 0.332 54 Y C 0.936 176.923 175.900 0.145 0.000 1.201 54 Y CA 0.933 59.114 58.100 0.135 0.000 1.465 54 Y CB 0.666 39.201 38.460 0.125 0.000 1.283 54 Y HN 0.456 nan 8.280 nan 0.000 0.563 55 T N 4.009 118.201 114.554 -0.604 0.000 2.907 55 T HA 0.419 4.769 4.350 -0.000 0.000 0.292 55 T C -1.637 172.652 174.700 -0.685 0.000 1.043 55 T CA -0.784 61.019 62.100 -0.496 0.000 1.003 55 T CB 1.672 70.448 68.868 -0.152 0.000 1.084 55 T HN 0.656 nan 8.240 nan 0.000 0.483 56 Y N 0.813 120.817 120.300 -0.493 0.000 2.442 56 Y HA 0.661 5.211 4.550 -0.000 0.000 0.344 56 Y C -0.944 174.888 175.900 -0.113 0.000 0.976 56 Y CA -0.507 57.394 58.100 -0.332 0.000 1.040 56 Y CB 2.204 40.452 38.460 -0.354 0.000 1.228 56 Y HN 0.941 nan 8.280 nan 0.000 0.451 57 S N 3.405 118.669 115.700 -0.727 0.000 2.568 57 S HA 0.843 5.313 4.470 -0.000 0.000 0.293 57 S C -0.833 173.519 174.600 -0.413 0.000 1.089 57 S CA -0.645 57.352 58.200 -0.339 0.000 0.945 57 S CB 1.599 64.691 63.200 -0.179 0.000 1.077 57 S HN 0.936 nan 8.310 nan 0.000 0.485 58 A N 1.153 123.965 122.820 -0.014 0.000 2.445 58 A HA 0.270 4.590 4.320 -0.000 0.000 0.242 58 A C 0.722 178.253 177.584 -0.089 0.000 1.075 58 A CA -0.257 51.806 52.037 0.044 0.000 0.777 58 A CB -0.100 18.933 19.000 0.054 0.000 1.013 58 A HN 0.827 nan 8.150 nan 0.000 0.493 59 D N 1.276 121.642 120.400 -0.058 0.000 2.182 59 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 59 D C 2.264 178.505 176.300 -0.099 0.000 0.986 59 D CA 2.011 55.966 54.000 -0.075 0.000 0.847 59 D CB -0.275 40.508 40.800 -0.028 0.000 0.942 59 D HN 0.694 nan 8.370 nan 0.000 0.467 60 S N 0.026 115.666 115.700 -0.101 0.000 2.442 60 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 60 S C 1.939 176.389 174.600 -0.249 0.000 1.007 60 S CA 1.238 59.356 58.200 -0.137 0.000 0.965 60 S CB -0.312 62.821 63.200 -0.112 0.000 0.773 60 S HN 0.274 nan 8.310 nan 0.000 0.504 61 V N -1.313 118.410 119.914 -0.319 0.000 3.477 61 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 61 V C 0.398 176.272 176.094 -0.366 0.000 1.433 61 V CA -0.610 61.340 62.300 -0.583 0.000 1.052 61 V CB -0.785 30.450 31.823 -0.980 0.000 0.895 61 V HN 0.510 nan 8.190 nan 0.000 0.438 62 K N 1.411 121.683 120.400 -0.213 0.000 2.448 62 K HA 0.483 4.803 4.320 -0.000 0.000 0.278 62 K C 1.111 177.647 176.600 -0.107 0.000 1.009 62 K CA 0.680 56.884 56.287 -0.138 0.000 0.995 62 K CB 0.510 32.935 32.500 -0.124 0.000 0.917 62 K HN 0.825 nan 8.250 nan 0.000 0.481 63 G N 2.774 111.538 108.800 -0.060 0.000 2.253 63 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 63 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 63 G C 0.994 175.887 174.900 -0.011 0.000 0.998 63 G CA 0.416 45.496 45.100 -0.033 0.000 0.621 63 G HN 0.705 nan 8.290 nan 0.000 0.524 64 R N -1.322 119.164 120.500 -0.023 0.000 2.225 64 R HA 0.396 4.736 4.340 -0.000 0.000 0.194 64 R C 0.128 176.632 176.300 0.341 0.000 0.949 64 R CA 0.258 56.401 56.100 0.073 0.000 1.088 64 R CB 0.357 30.628 30.300 -0.049 0.000 1.106 64 R HN 0.238 nan 8.270 nan 0.000 0.566 65 F N 1.143 121.067 119.950 -0.043 0.000 2.443 65 F HA 0.431 4.958 4.527 -0.000 0.000 0.335 65 F C 0.091 175.866 175.800 -0.042 0.000 1.104 65 F CA -1.227 56.740 58.000 -0.056 0.000 1.013 65 F CB 1.903 40.870 39.000 -0.054 0.000 1.136 65 F HN -0.271 nan 8.300 nan 0.000 0.470 66 T N 4.644 119.278 114.554 0.133 0.000 2.812 66 T HA 0.505 4.855 4.350 -0.000 0.000 0.282 66 T C -1.144 173.595 174.700 0.064 0.000 0.990 66 T CA -0.465 61.682 62.100 0.078 0.000 0.960 66 T CB 1.672 70.570 68.868 0.049 0.000 0.948 66 T HN 0.348 nan 8.240 nan 0.000 0.438 67 L N 4.162 125.438 121.223 0.088 0.000 2.307 67 L HA 0.813 5.153 4.340 -0.000 0.000 0.284 67 L C -0.095 176.851 176.870 0.126 0.000 1.023 67 L CA 0.036 54.949 54.840 0.121 0.000 0.810 67 L CB 1.140 43.300 42.059 0.169 0.000 1.231 67 L HN 0.788 nan 8.230 nan 0.000 0.423 68 S N 3.470 119.270 115.700 0.167 0.000 2.661 68 S HA 0.809 5.279 4.470 -0.000 0.000 0.285 68 S C -1.189 173.530 174.600 0.197 0.000 1.138 68 S CA -0.909 57.396 58.200 0.174 0.000 0.855 68 S CB 1.744 65.053 63.200 0.182 0.000 1.136 68 S HN 0.733 nan 8.310 nan 0.000 0.484 69 Q N 0.195 120.099 119.800 0.173 0.000 2.345 69 Q HA 0.593 4.933 4.340 -0.000 0.000 0.268 69 Q C -1.357 174.769 176.000 0.209 0.000 1.054 69 Q CA -0.749 55.131 55.803 0.128 0.000 0.835 69 Q CB 1.327 30.115 28.738 0.084 0.000 1.339 69 Q HN 0.663 nan 8.270 nan 0.000 0.447 70 D N 0.589 121.113 120.400 0.206 0.000 2.423 70 D HA -0.012 4.628 4.640 -0.000 0.000 0.238 70 D C 0.564 176.961 176.300 0.162 0.000 1.142 70 D CA 0.018 54.189 54.000 0.286 0.000 0.884 70 D CB 0.754 41.700 40.800 0.243 0.000 1.199 70 D HN 0.509 nan 8.370 nan 0.000 0.438 71 N N 1.780 120.563 118.700 0.137 0.000 2.309 71 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 71 N C 0.334 175.891 175.510 0.080 0.000 1.018 71 N CA 0.999 54.105 53.050 0.093 0.000 0.876 71 N CB -0.111 38.418 38.487 0.071 0.000 0.972 71 N HN 0.482 nan 8.380 nan 0.000 0.434 72 N N -0.836 117.915 118.700 0.085 0.000 2.380 72 N HA 0.104 4.844 4.740 -0.000 0.000 0.227 72 N C -0.300 175.252 175.510 0.071 0.000 1.139 72 N CA -0.035 53.056 53.050 0.068 0.000 0.843 72 N CB 0.817 39.339 38.487 0.057 0.000 1.327 72 N HN -0.006 nan 8.380 nan 0.000 0.470 73 K N 0.959 121.408 120.400 0.082 0.000 2.087 73 K HA 0.313 4.633 4.320 -0.000 0.000 0.255 73 K C -0.499 176.135 176.600 0.056 0.000 0.988 73 K CA -0.600 55.727 56.287 0.068 0.000 0.915 73 K CB 0.822 33.365 32.500 0.072 0.000 1.043 73 K HN -0.020 nan 8.250 nan 0.000 0.457 74 N N 1.855 120.580 118.700 0.041 0.000 3.243 74 N HA 0.047 4.787 4.740 -0.000 0.000 0.310 74 N C -1.057 174.429 175.510 -0.040 0.000 1.313 74 N CA 0.335 53.396 53.050 0.018 0.000 1.204 74 N CB 0.223 38.726 38.487 0.026 0.000 1.483 74 N HN 0.406 nan 8.380 nan 0.000 0.553 75 T N -0.312 114.197 114.554 -0.075 0.000 2.876 75 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 75 T C 0.053 174.534 174.700 -0.365 0.000 1.014 75 T CA -0.666 61.314 62.100 -0.201 0.000 0.986 75 T CB 2.311 71.055 68.868 -0.206 0.000 1.021 75 T HN 0.051 nan 8.240 nan 0.000 0.458 76 V N 0.562 120.241 119.914 -0.392 0.000 2.864 76 V HA 0.825 4.944 4.120 -0.000 0.000 0.314 76 V C -1.909 173.931 176.094 -0.424 0.000 1.073 76 V CA -1.089 61.015 62.300 -0.326 0.000 0.956 76 V CB 1.463 33.280 31.823 -0.010 0.000 1.023 76 V HN 0.814 nan 8.190 nan 0.000 0.435 77 Y N 3.146 123.544 120.300 0.162 0.000 2.350 77 Y HA 0.736 5.286 4.550 -0.000 0.000 0.338 77 Y C -0.414 175.488 175.900 0.003 0.000 0.961 77 Y CA -0.977 57.172 58.100 0.081 0.000 1.100 77 Y CB 1.991 40.464 38.460 0.023 0.000 1.179 77 Y HN 0.698 nan 8.280 nan 0.000 0.454 78 L N 4.157 125.343 121.223 -0.061 0.000 2.277 78 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 78 L C -0.581 176.096 176.870 -0.322 0.000 1.028 78 L CA -0.687 53.968 54.840 -0.308 0.000 0.835 78 L CB 0.890 42.408 42.059 -0.900 0.000 1.215 78 L HN 0.642 nan 8.230 nan 0.000 0.425 79 Q N 5.114 124.800 119.800 -0.190 0.000 2.322 79 Q HA 0.462 4.802 4.340 -0.000 0.000 0.256 79 Q C -1.221 174.603 176.000 -0.293 0.000 0.960 79 Q CA 0.348 56.031 55.803 -0.200 0.000 0.934 79 Q CB 0.945 29.628 28.738 -0.091 0.000 1.200 79 Q HN 0.669 nan 8.270 nan 0.000 0.435 80 M N 4.364 123.691 119.600 -0.455 0.000 2.047 80 M HA 0.427 4.907 4.480 -0.000 0.000 0.342 80 M C -0.672 175.500 176.300 -0.214 0.000 1.058 80 M CA -0.529 54.386 55.300 -0.640 0.000 0.991 80 M CB 0.930 32.824 32.600 -1.177 0.000 1.474 80 M HN 0.479 nan 8.290 nan 0.000 0.419 81 N N 0.490 119.206 118.700 0.027 0.000 2.518 81 N HA 0.404 5.144 4.740 -0.000 0.000 0.284 81 N C 0.008 175.588 175.510 0.116 0.000 1.230 81 N CA -0.390 52.686 53.050 0.043 0.000 0.941 81 N CB 1.514 40.022 38.487 0.034 0.000 1.219 81 N HN 0.612 nan 8.380 nan 0.000 0.560 82 S N -0.507 115.229 115.700 0.059 0.000 3.549 82 S HA -0.181 4.288 4.470 -0.000 0.000 0.366 82 S C 0.315 174.968 174.600 0.087 0.000 1.012 82 S CA 0.206 58.440 58.200 0.056 0.000 1.141 82 S CB -1.698 61.528 63.200 0.044 0.000 0.910 82 S HN 0.381 nan 8.310 nan 0.000 0.471 83 L N 1.084 122.360 121.223 0.089 0.000 2.483 83 L HA 0.216 4.556 4.340 -0.000 0.000 0.276 83 L C 0.876 177.787 176.870 0.068 0.000 1.213 83 L CA 0.581 55.488 54.840 0.111 0.000 0.843 83 L CB 0.322 42.407 42.059 0.043 0.000 1.107 83 L HN 0.389 nan 8.230 nan 0.000 0.487 84 K N 2.037 122.484 120.400 0.078 0.000 2.480 84 K HA 0.459 4.779 4.320 -0.000 0.000 0.258 84 K C -2.455 174.176 176.600 0.051 0.000 0.990 84 K CA -1.810 54.505 56.287 0.047 0.000 0.857 84 K CB 1.719 34.237 32.500 0.030 0.000 1.384 84 K HN 0.081 nan 8.250 nan 0.000 0.446 85 P HA -0.215 nan 4.420 nan 0.000 0.217 85 P C 0.370 177.697 177.300 0.045 0.000 1.148 85 P CA 1.560 64.680 63.100 0.034 0.000 0.828 85 P CB 0.163 31.876 31.700 0.021 0.000 0.783 86 E N -0.330 119.895 120.200 0.041 0.000 2.409 86 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 86 E C 1.353 177.998 176.600 0.075 0.000 1.024 86 E CA 0.751 57.175 56.400 0.040 0.000 0.861 86 E CB -0.624 29.087 29.700 0.019 0.000 0.788 86 E HN 0.347 nan 8.360 nan 0.000 0.521 87 D N -0.025 120.447 120.400 0.120 0.000 2.349 87 D HA -0.008 4.632 4.640 -0.000 0.000 0.215 87 D C 0.015 176.469 176.300 0.256 0.000 1.016 87 D CA 0.364 54.504 54.000 0.232 0.000 0.870 87 D CB 0.102 41.090 40.800 0.314 0.000 0.917 87 D HN 0.025 nan 8.370 nan 0.000 0.524 88 T N 0.861 115.505 114.554 0.150 0.000 2.902 88 T HA 0.440 4.790 4.350 -0.000 0.000 0.301 88 T C 0.647 175.434 174.700 0.144 0.000 1.012 88 T CA 0.350 62.529 62.100 0.133 0.000 1.151 88 T CB 1.175 70.085 68.868 0.070 0.000 0.946 88 T HN 0.272 nan 8.240 nan 0.000 0.542 89 G N 2.050 110.960 108.800 0.184 0.000 2.327 89 G HA2 0.351 4.311 3.960 -0.000 0.000 0.291 89 G HA3 0.351 4.311 3.960 -0.000 0.000 0.291 89 G C -1.671 173.310 174.900 0.134 0.000 1.290 89 G CA -1.072 44.087 45.100 0.098 0.000 0.857 89 G HN 0.695 nan 8.290 nan 0.000 0.520 90 I N 0.709 121.268 120.570 -0.019 0.000 2.336 90 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 90 I C -0.878 175.077 176.117 -0.270 0.000 0.991 90 I CA -0.635 60.601 61.300 -0.106 0.000 1.227 90 I CB 1.247 39.107 38.000 -0.234 0.000 1.366 90 I HN 0.343 nan 8.210 nan 0.000 0.466 91 Y N 5.754 125.917 120.300 -0.229 0.000 2.341 91 Y HA 0.461 5.011 4.550 -0.000 0.000 0.337 91 Y C -0.634 175.263 175.900 -0.005 0.000 1.014 91 Y CA -0.611 57.491 58.100 0.003 0.000 1.111 91 Y CB 1.088 39.607 38.460 0.098 0.000 1.194 91 Y HN 0.314 nan 8.280 nan 0.000 0.462 92 Y N 1.410 121.994 120.300 0.472 0.000 2.393 92 Y HA 0.478 5.028 4.550 -0.000 0.000 0.341 92 Y C 0.083 176.003 175.900 0.033 0.000 0.988 92 Y CA -1.045 57.228 58.100 0.289 0.000 1.078 92 Y CB 1.402 40.040 38.460 0.295 0.000 1.203 92 Y HN 0.648 nan 8.280 nan 0.000 0.453 93 c N 2.806 121.243 118.600 -0.272 0.000 2.398 93 c HA 0.938 5.508 4.570 -0.000 0.000 0.364 93 c C -0.040 173.719 174.090 -0.553 0.000 1.219 93 c CA -0.136 55.676 56.329 -0.861 0.000 2.312 93 c CB -0.665 41.245 42.510 -1.000 0.000 2.428 93 c HN 0.930 nan 8.230 nan 0.000 0.564 94 A N 3.205 125.619 122.820 -0.677 0.000 2.549 94 A HA 0.800 5.120 4.320 -0.000 0.000 0.297 94 A C -0.342 177.000 177.584 -0.402 0.000 1.061 94 A CA -0.175 51.339 52.037 -0.871 0.000 0.690 94 A CB 1.417 19.296 19.000 -1.868 0.000 1.287 94 A HN 1.176 nan 8.150 nan 0.000 0.402 95 T N -0.584 113.790 114.554 -0.300 0.000 2.856 95 T HA 0.893 5.243 4.350 -0.000 0.000 0.283 95 T C 0.203 174.454 174.700 -0.748 0.000 1.008 95 T CA -0.016 61.929 62.100 -0.258 0.000 0.997 95 T CB 1.815 70.613 68.868 -0.116 0.000 0.992 95 T HN 2.017 nan 8.240 nan 0.000 0.454 96 G N 0.612 108.854 108.800 -0.929 0.000 2.650 96 G HA2 0.542 4.502 3.960 -0.000 0.000 0.310 96 G HA3 0.542 4.502 3.960 -0.000 0.000 0.310 96 G C -0.822 173.707 174.900 -0.618 0.000 1.270 96 G CA -0.527 43.688 45.100 -1.475 0.000 0.810 96 G HN 1.009 nan 8.290 nan 0.000 0.493 97 N N -1.376 117.147 118.700 -0.295 0.000 2.286 97 N HA 0.194 4.934 4.740 -0.000 0.000 0.245 97 N C 0.046 175.573 175.510 0.027 0.000 1.363 97 N CA -0.160 52.886 53.050 -0.007 0.000 0.822 97 N CB 1.234 39.838 38.487 0.194 0.000 1.345 97 N HN 0.472 nan 8.380 nan 0.000 0.494 98 S N 0.712 116.345 115.700 -0.112 0.000 2.576 98 S HA 0.140 4.610 4.470 -0.000 0.000 0.276 98 S C 1.170 175.768 174.600 -0.004 0.000 1.339 98 S CA -0.439 57.718 58.200 -0.072 0.000 1.039 98 S CB 1.096 64.195 63.200 -0.168 0.000 0.902 98 S HN 0.308 nan 8.310 nan 0.000 0.516 99 V N 2.920 122.791 119.914 -0.072 0.000 3.444 99 V HA 0.488 4.608 4.120 -0.000 0.000 0.308 99 V C 0.467 176.420 176.094 -0.235 0.000 1.371 99 V CA -0.101 62.052 62.300 -0.245 0.000 1.141 99 V CB -0.665 30.999 31.823 -0.265 0.000 1.037 99 V HN 0.736 nan 8.190 nan 0.000 0.433 100 R N 0.706 121.102 120.500 -0.174 0.000 2.860 100 R HA 0.505 4.845 4.340 -0.000 0.000 0.282 100 R C 0.643 176.788 176.300 -0.259 0.000 1.408 100 R CA -0.384 55.597 56.100 -0.198 0.000 1.636 100 R CB 1.048 31.258 30.300 -0.150 0.000 1.187 100 R HN 0.350 nan 8.270 nan 0.000 0.611 101 L N 0.552 121.608 121.223 -0.278 0.000 2.127 101 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 101 L C 2.343 178.644 176.870 -0.948 0.000 1.089 101 L CA 1.640 56.231 54.840 -0.416 0.000 0.757 101 L CB -0.381 41.546 42.059 -0.220 0.000 0.899 101 L HN 0.516 nan 8.230 nan 0.000 0.434 102 A N -0.045 122.116 122.820 -1.099 0.000 2.121 102 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 102 A C 2.443 179.558 177.584 -0.783 0.000 1.154 102 A CA 1.596 52.787 52.037 -1.409 0.000 0.679 102 A CB -0.403 18.005 19.000 -0.987 0.000 0.795 102 A HN 0.545 nan 8.150 nan 0.000 0.458 103 S N -3.283 112.136 115.700 -0.468 0.000 2.496 103 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 103 S C 0.676 175.359 174.600 0.137 0.000 0.996 103 S CA 0.672 58.802 58.200 -0.117 0.000 0.927 103 S CB -0.927 62.244 63.200 -0.049 0.000 0.774 103 S HN 0.827 nan 8.310 nan 0.000 0.524 104 W N 1.725 123.117 121.300 0.154 0.000 3.834 104 W HA -0.193 4.467 4.660 -0.000 0.000 0.320 104 W C 0.032 176.852 176.519 0.500 0.000 1.201 104 W CA 0.344 57.923 57.345 0.389 0.000 0.701 104 W CB -2.326 27.355 29.460 0.369 0.000 2.264 104 W HN 0.412 nan 8.180 nan 0.000 1.413 105 E N -0.316 120.123 120.200 0.398 0.000 2.259 105 E HA 0.617 4.967 4.350 -0.000 0.000 0.257 105 E C 1.256 177.889 176.600 0.056 0.000 0.998 105 E CA -0.417 56.152 56.400 0.281 0.000 0.866 105 E CB 1.080 30.874 29.700 0.156 0.000 1.220 105 E HN 0.055 nan 8.360 nan 0.000 0.415 106 G N 0.070 108.891 108.800 0.035 0.000 2.157 106 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 106 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 106 G C -0.507 174.204 174.900 -0.315 0.000 0.979 106 G CA -0.030 45.004 45.100 -0.110 0.000 0.650 106 G HN 0.379 nan 8.290 nan 0.000 0.529 107 Y N 0.344 120.591 120.300 -0.089 0.000 2.335 107 Y HA 0.469 5.019 4.550 -0.000 0.000 0.331 107 Y C 1.411 177.207 175.900 -0.173 0.000 1.094 107 Y CA -0.090 57.797 58.100 -0.354 0.000 1.253 107 Y CB 0.463 38.667 38.460 -0.426 0.000 1.203 107 Y HN 0.212 nan 8.280 nan 0.000 0.508 108 F N 0.016 120.028 119.950 0.105 0.000 2.706 108 F HA 0.371 4.898 4.527 -0.000 0.000 0.313 108 F C -0.855 175.081 175.800 0.226 0.000 1.096 108 F CA -1.190 56.901 58.000 0.151 0.000 1.219 108 F CB -0.274 38.783 39.000 0.095 0.000 1.051 108 F HN 0.306 nan 8.300 nan 0.000 0.568 109 Y N -0.165 120.199 120.300 0.107 0.000 2.519 109 Y HA 0.520 5.070 4.550 -0.000 0.000 0.336 109 Y C -2.277 173.499 175.900 -0.205 0.000 1.089 109 Y CA -1.934 56.236 58.100 0.118 0.000 1.025 109 Y CB 1.249 39.814 38.460 0.175 0.000 1.318 109 Y HN 0.032 nan 8.280 nan 0.000 0.452 110 W N 3.493 124.247 121.300 -0.910 0.000 2.761 110 W HA 0.719 5.380 4.660 -0.000 0.000 0.340 110 W C 0.270 176.403 176.519 -0.644 0.000 1.072 110 W CA -0.892 56.072 57.345 -0.634 0.000 1.215 110 W CB 1.929 31.094 29.460 -0.491 0.000 1.420 110 W HN 0.851 nan 8.180 nan 0.000 0.519 111 G N 0.746 109.506 108.800 -0.067 0.000 2.562 111 G HA2 0.156 4.116 3.960 -0.000 0.000 0.275 111 G HA3 0.156 4.116 3.960 -0.000 0.000 0.275 111 G C 0.368 175.371 174.900 0.172 0.000 1.196 111 G CA -0.405 44.713 45.100 0.030 0.000 0.908 111 G HN 0.530 nan 8.290 nan 0.000 0.524 112 Q N -0.313 119.581 119.800 0.157 0.000 2.378 112 Q HA 0.161 4.501 4.340 -0.000 0.000 0.205 112 Q C 1.150 177.289 176.000 0.231 0.000 0.954 112 Q CA 0.954 56.865 55.803 0.180 0.000 0.901 112 Q CB 0.392 29.199 28.738 0.115 0.000 0.981 112 Q HN 1.081 nan 8.270 nan 0.000 0.483 113 G N 0.846 109.732 108.800 0.143 0.000 3.067 113 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 113 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 113 G C -0.747 174.104 174.900 -0.083 0.000 1.119 113 G CA -0.599 44.366 45.100 -0.226 0.000 0.790 113 G HN 0.004 nan 8.290 nan 0.000 0.605 114 T N 2.136 116.657 114.554 -0.056 0.000 2.841 114 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 114 T C 0.152 174.865 174.700 0.021 0.000 0.991 114 T CA -0.442 61.673 62.100 0.025 0.000 0.966 114 T CB 1.786 70.710 68.868 0.094 0.000 0.962 114 T HN 0.857 nan 8.240 nan 0.000 0.438 115 Q N 2.439 122.242 119.800 0.006 0.000 2.314 115 Q HA 0.469 4.809 4.340 -0.000 0.000 0.258 115 Q C -1.201 174.798 176.000 -0.003 0.000 0.954 115 Q CA -0.081 55.734 55.803 0.020 0.000 0.890 115 Q CB 0.579 29.321 28.738 0.007 0.000 1.210 115 Q HN 0.479 nan 8.270 nan 0.000 0.410 116 V N 4.156 124.086 119.914 0.028 0.000 2.483 116 V HA 0.492 4.612 4.120 -0.000 0.000 0.297 116 V C -0.775 175.323 176.094 0.008 0.000 1.027 116 V CA -0.688 61.576 62.300 -0.060 0.000 0.855 116 V CB 2.173 33.852 31.823 -0.240 0.000 0.995 116 V HN 0.890 nan 8.190 nan 0.000 0.424 117 T N 4.325 118.867 114.554 -0.019 0.000 2.815 117 T HA 0.521 4.871 4.350 -0.000 0.000 0.289 117 T C -0.484 174.211 174.700 -0.009 0.000 1.000 117 T CA -0.399 61.702 62.100 0.002 0.000 0.958 117 T CB 1.552 70.419 68.868 -0.001 0.000 0.944 117 T HN 0.312 nan 8.240 nan 0.000 0.442 118 V N 3.514 123.433 119.914 0.008 0.000 2.313 118 V HA 0.347 4.467 4.120 -0.000 0.000 0.278 118 V C 0.410 176.509 176.094 0.008 0.000 1.017 118 V CA -0.755 61.548 62.300 0.005 0.000 0.823 118 V CB 1.192 33.028 31.823 0.022 0.000 1.010 118 V HN 0.936 nan 8.190 nan 0.000 0.443 119 S N 3.571 119.271 115.700 0.001 0.000 2.565 119 S HA 0.617 5.087 4.470 -0.000 0.000 0.276 119 S C 0.765 175.366 174.600 0.003 0.000 1.326 119 S CA 0.118 58.319 58.200 0.002 0.000 1.045 119 S CB 1.219 64.417 63.200 -0.003 0.000 0.918 119 S HN 1.019 nan 8.310 nan 0.000 0.505 120 S N 0.000 115.702 115.700 0.004 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 120 S CA 0.000 58.202 58.200 0.004 0.000 1.107 120 S CB 0.000 63.203 63.200 0.005 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517