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 1mqk_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGGD LVQPGGSLKL ScAASGFTFS SYTMSWVRQT PEKRLEWVAS DATA SEQUENCE INNGGGRTYY PDTVKGRFTI SRDNAKNTLY LQMSSLKSED TAMYYcVRHE DATA SEQUENCE YYYAMDYWGQ GTTVTVSSAW RHP 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 0.000 176.543 176.600 -0.095 0.000 1.382 1 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 V N 2.464 122.236 119.914 -0.235 0.000 2.572 2 V HA 0.266 4.397 4.120 0.019 0.000 0.291 2 V C 0.372 176.343 176.094 -0.205 0.000 1.039 2 V CA 0.270 62.365 62.300 -0.342 0.000 1.055 2 V CB 0.376 31.549 31.823 -1.083 0.000 0.969 2 V HN 0.462 nan 8.190 nan 0.000 0.482 3 K N 5.248 125.614 120.400 -0.056 0.000 2.501 3 K HA 0.667 4.999 4.320 0.019 0.000 0.252 3 K C -1.611 175.007 176.600 0.029 0.000 0.934 3 K CA -0.743 55.539 56.287 -0.008 0.000 0.797 3 K CB 2.521 35.016 32.500 -0.009 0.000 1.270 3 K HN 0.453 nan 8.250 nan 0.000 0.431 4 L N 2.693 123.936 121.223 0.033 0.000 2.385 4 L HA 0.465 4.816 4.340 0.019 0.000 0.273 4 L C -0.803 176.079 176.870 0.019 0.000 0.990 4 L CA -0.761 54.090 54.840 0.018 0.000 0.821 4 L CB 2.054 44.119 42.059 0.009 0.000 1.279 4 L HN 0.459 nan 8.230 nan 0.000 0.412 5 Q N 2.402 122.197 119.800 -0.008 0.000 2.294 5 Q HA 0.390 4.742 4.340 0.019 0.000 0.264 5 Q C -1.338 174.675 176.000 0.022 0.000 0.992 5 Q CA -0.816 54.996 55.803 0.015 0.000 0.747 5 Q CB 2.750 31.490 28.738 0.004 0.000 1.262 5 Q HN 0.474 nan 8.270 nan 0.000 0.452 6 E N 1.162 121.403 120.200 0.068 0.000 2.318 6 E HA 0.517 4.879 4.350 0.019 0.000 0.265 6 E C -0.406 176.253 176.600 0.098 0.000 1.069 6 E CA -0.305 56.172 56.400 0.128 0.000 0.893 6 E CB 1.130 30.963 29.700 0.221 0.000 1.076 6 E HN 0.573 nan 8.360 nan 0.000 0.414 7 S N -0.728 115.036 115.700 0.107 0.000 2.607 7 S HA 0.760 5.242 4.470 0.019 0.000 0.273 7 S C 0.537 175.158 174.600 0.035 0.000 1.148 7 S CA -0.459 57.773 58.200 0.054 0.000 0.833 7 S CB 1.722 64.942 63.200 0.034 0.000 1.130 7 S HN 0.976 nan 8.310 nan 0.000 0.470 8 G N -0.330 108.465 108.800 -0.009 0.000 2.211 8 G HA2 0.068 4.040 3.960 0.019 0.000 0.201 8 G HA3 0.068 4.040 3.960 0.019 0.000 0.201 8 G C 0.612 175.457 174.900 -0.092 0.000 0.997 8 G CA -0.060 45.011 45.100 -0.048 0.000 0.652 8 G HN 1.538 nan 8.290 nan 0.000 0.500 9 G N -0.237 108.514 108.800 -0.082 0.000 2.484 9 G HA2 0.452 4.423 3.960 0.019 0.000 0.235 9 G HA3 0.452 4.423 3.960 0.019 0.000 0.235 9 G C -0.387 174.446 174.900 -0.111 0.000 1.282 9 G CA 1.187 46.224 45.100 -0.105 0.000 0.857 9 G HN 0.445 nan 8.290 nan 0.000 0.571 10 D N -0.536 119.783 120.400 -0.135 0.000 2.692 10 D HA 0.306 4.958 4.640 0.019 0.000 0.290 10 D C -1.343 174.852 176.300 -0.176 0.000 1.281 10 D CA -0.683 53.229 54.000 -0.148 0.000 0.804 10 D CB 1.658 42.379 40.800 -0.131 0.000 1.331 10 D HN 0.292 nan 8.370 nan 0.000 0.432 11 L N 1.771 122.867 121.223 -0.211 0.000 2.260 11 L HA 0.618 4.969 4.340 0.019 0.000 0.289 11 L C -1.234 175.549 176.870 -0.145 0.000 1.057 11 L CA -0.183 54.513 54.840 -0.240 0.000 0.811 11 L CB 0.777 42.609 42.059 -0.379 0.000 1.184 11 L HN 0.207 nan 8.230 nan 0.000 0.429 12 V N 4.180 124.032 119.914 -0.103 0.000 2.823 12 V HA 0.491 4.623 4.120 0.019 0.000 0.312 12 V C -0.193 175.885 176.094 -0.028 0.000 1.072 12 V CA -0.963 61.298 62.300 -0.066 0.000 0.937 12 V CB 1.758 33.537 31.823 -0.074 0.000 1.013 12 V HN 0.677 nan 8.190 nan 0.000 0.430 13 Q N 2.159 121.951 119.800 -0.013 0.000 2.354 13 Q HA 0.329 4.681 4.340 0.019 0.000 0.244 13 Q C -2.437 173.570 176.000 0.013 0.000 0.969 13 Q CA -1.628 54.180 55.803 0.010 0.000 0.885 13 Q CB 1.062 29.808 28.738 0.012 0.000 1.241 13 Q HN 0.433 nan 8.270 nan 0.000 0.461 14 P HA -0.038 nan 4.420 nan 0.000 0.265 14 P C 0.506 177.819 177.300 0.021 0.000 1.193 14 P CA 0.981 64.099 63.100 0.030 0.000 0.765 14 P CB 0.328 32.050 31.700 0.035 0.000 0.823 15 G N 1.340 110.153 108.800 0.022 0.000 2.213 15 G HA2 -0.148 3.823 3.960 0.019 0.000 0.236 15 G HA3 -0.148 3.823 3.960 0.019 0.000 0.236 15 G C 0.603 175.507 174.900 0.006 0.000 0.991 15 G CA -0.137 44.973 45.100 0.016 0.000 0.629 15 G HN 0.892 nan 8.290 nan 0.000 0.517 16 G N -0.456 108.343 108.800 -0.001 0.000 0.000 16 G HA2 0.647 4.619 3.960 0.019 0.000 0.000 16 G HA3 0.647 4.619 3.960 0.019 0.000 0.000 16 G C -0.071 174.808 174.900 -0.034 0.000 0.000 16 G CA 0.690 45.778 45.100 -0.020 0.000 0.000 16 G HN 0.919 nan 8.290 nan 0.000 0.000 17 S N -1.586 114.080 115.700 -0.057 0.000 2.634 17 S HA 0.758 5.240 4.470 0.019 0.000 0.296 17 S C -1.291 173.234 174.600 -0.124 0.000 1.104 17 S CA -0.394 57.753 58.200 -0.088 0.000 0.920 17 S CB 1.888 65.044 63.200 -0.074 0.000 1.111 17 S HN 0.647 nan 8.310 nan 0.000 0.493 18 L N 1.535 122.651 121.223 -0.178 0.000 2.653 18 L HA 0.586 4.938 4.340 0.019 0.000 0.257 18 L C -1.653 175.072 176.870 -0.242 0.000 0.969 18 L CA -0.305 54.415 54.840 -0.201 0.000 0.869 18 L CB 1.974 43.890 42.059 -0.239 0.000 1.439 18 L HN 0.659 nan 8.230 nan 0.000 0.414 19 K N 3.538 123.819 120.400 -0.199 0.000 2.376 19 K HA 0.736 5.068 4.320 0.019 0.000 0.257 19 K C -1.610 174.891 176.600 -0.166 0.000 0.939 19 K CA -0.531 55.645 56.287 -0.185 0.000 0.809 19 K CB 1.105 33.536 32.500 -0.114 0.000 1.121 19 K HN 0.650 nan 8.250 nan 0.000 0.425 20 L N 2.544 123.626 121.223 -0.235 0.000 2.360 20 L HA 0.503 4.855 4.340 0.019 0.000 0.271 20 L C 0.025 176.952 176.870 0.096 0.000 1.057 20 L CA -0.802 53.930 54.840 -0.180 0.000 0.803 20 L CB 1.780 43.528 42.059 -0.520 0.000 1.207 20 L HN 0.740 nan 8.230 nan 0.000 0.445 21 S N 0.169 115.997 115.700 0.213 0.000 2.568 21 S HA 0.635 5.116 4.470 0.019 0.000 0.293 21 S C -0.955 173.801 174.600 0.260 0.000 1.089 21 S CA -0.822 57.519 58.200 0.236 0.000 0.945 21 S CB 1.975 65.265 63.200 0.150 0.000 1.077 21 S HN 0.737 nan 8.310 nan 0.000 0.485 22 c N 2.434 121.080 118.600 0.078 0.000 2.432 22 c HA 0.822 5.404 4.570 0.019 0.000 0.334 22 c C 0.077 174.060 174.090 -0.178 0.000 1.155 22 c CA -0.051 56.244 56.329 -0.057 0.000 1.335 22 c CB -0.289 42.069 42.510 -0.252 0.000 1.964 22 c HN 1.241 nan 8.230 nan 0.000 0.444 23 A N 4.619 127.347 122.820 -0.154 0.000 2.290 23 A HA 0.835 5.167 4.320 0.019 0.000 0.310 23 A C 0.168 177.623 177.584 -0.216 0.000 1.202 23 A CA 0.109 52.013 52.037 -0.223 0.000 0.837 23 A CB 0.727 19.640 19.000 -0.144 0.000 1.139 23 A HN 1.862 nan 8.150 nan 0.000 0.509 24 A N 2.246 124.857 122.820 -0.348 0.000 2.324 24 A HA 0.829 5.161 4.320 0.019 0.000 0.330 24 A C 0.195 177.587 177.584 -0.319 0.000 1.165 24 A CA 0.097 51.963 52.037 -0.286 0.000 0.813 24 A CB 0.775 19.546 19.000 -0.383 0.000 1.197 24 A HN 1.986 nan 8.150 nan 0.000 0.484 25 S N 0.129 115.718 115.700 -0.186 0.000 2.579 25 S HA 0.754 5.235 4.470 0.019 0.000 0.272 25 S C 0.362 174.914 174.600 -0.081 0.000 1.141 25 S CA 0.047 58.134 58.200 -0.187 0.000 0.843 25 S CB 1.280 64.408 63.200 -0.120 0.000 1.122 25 S HN 2.605 nan 8.310 nan 0.000 0.468 26 G N 0.206 108.954 108.800 -0.086 0.000 2.157 26 G HA2 -0.050 3.922 3.960 0.019 0.000 0.239 26 G HA3 -0.050 3.922 3.960 0.019 0.000 0.239 26 G C -0.270 174.699 174.900 0.116 0.000 0.982 26 G CA 0.445 45.550 45.100 0.009 0.000 0.650 26 G HN 1.959 nan 8.290 nan 0.000 0.527 27 F N -2.020 117.862 119.950 -0.113 0.000 2.711 27 F HA 0.757 5.294 4.527 0.018 0.000 0.313 27 F C -0.231 175.570 175.800 0.003 0.000 1.141 27 F CA -1.049 56.896 58.000 -0.092 0.000 0.941 27 F CB 0.570 39.435 39.000 -0.224 0.000 1.349 27 F HN -0.008 nan 8.300 nan 0.000 0.464 28 T N 3.172 117.817 114.554 0.152 0.000 2.855 28 T HA 0.117 4.479 4.350 0.019 0.000 0.290 28 T C 0.629 175.422 174.700 0.154 0.000 0.941 28 T CA -0.016 62.137 62.100 0.088 0.000 1.030 28 T CB -0.315 68.640 68.868 0.144 0.000 0.935 28 T HN 0.590 nan 8.240 nan 0.000 0.564 29 F N 3.739 123.513 119.950 -0.294 0.000 2.120 29 F HA -0.192 4.346 4.527 0.019 0.000 0.300 29 F C 2.426 178.266 175.800 0.066 0.000 1.095 29 F CA 1.976 59.821 58.000 -0.258 0.000 1.249 29 F CB -0.310 38.458 39.000 -0.386 0.000 0.995 29 F HN 0.558 nan 8.300 nan 0.000 0.480 30 S N -1.710 114.018 115.700 0.047 0.000 2.603 30 S HA -0.047 4.435 4.470 0.019 0.000 0.229 30 S C 1.682 176.259 174.600 -0.038 0.000 0.972 30 S CA 0.849 59.021 58.200 -0.046 0.000 0.935 30 S CB -0.548 62.668 63.200 0.027 0.000 0.769 30 S HN 0.287 nan 8.310 nan 0.000 0.536 31 S N 0.113 115.835 115.700 0.038 0.000 2.575 31 S HA 0.338 4.820 4.470 0.019 0.000 0.215 31 S C -0.641 173.775 174.600 -0.307 0.000 0.966 31 S CA -0.297 57.852 58.200 -0.085 0.000 0.911 31 S CB -0.095 63.067 63.200 -0.063 0.000 0.780 31 S HN 0.620 nan 8.310 nan 0.000 0.514 32 Y N 1.005 121.263 120.300 -0.069 0.000 2.446 32 Y HA 0.378 4.941 4.550 0.022 0.000 0.345 32 Y C 0.531 176.363 175.900 -0.112 0.000 0.984 32 Y CA -0.911 57.147 58.100 -0.071 0.000 1.058 32 Y CB 1.170 39.648 38.460 0.030 0.000 1.220 32 Y HN -0.204 nan 8.280 nan 0.000 0.455 33 T N 5.415 119.998 114.554 0.048 0.000 2.884 33 T HA 0.402 4.764 4.350 0.019 0.000 0.298 33 T C -0.218 174.610 174.700 0.213 0.000 0.998 33 T CA -0.238 61.929 62.100 0.112 0.000 1.124 33 T CB 0.078 68.997 68.868 0.085 0.000 0.931 33 T HN 0.295 nan 8.240 nan 0.000 0.531 34 M N 2.199 121.900 119.600 0.167 0.000 2.530 34 M HA 0.544 5.035 4.480 0.019 0.000 0.307 34 M C -0.293 176.056 176.300 0.081 0.000 1.161 34 M CA -0.681 54.645 55.300 0.045 0.000 0.903 34 M CB 2.169 34.744 32.600 -0.042 0.000 1.711 34 M HN 0.494 nan 8.290 nan 0.000 0.451 35 S N 0.304 115.926 115.700 -0.130 0.000 2.667 35 S HA 0.723 5.205 4.470 0.019 0.000 0.292 35 S C -1.817 172.593 174.600 -0.316 0.000 1.126 35 S CA -0.669 57.470 58.200 -0.102 0.000 0.881 35 S CB 1.651 64.770 63.200 -0.135 0.000 1.132 35 S HN 0.608 nan 8.310 nan 0.000 0.492 36 W N 1.704 122.962 121.300 -0.070 0.000 2.478 36 W HA 0.632 5.301 4.660 0.015 0.000 0.318 36 W C -0.300 176.135 176.519 -0.140 0.000 1.062 36 W CA -0.623 56.710 57.345 -0.021 0.000 1.210 36 W CB 1.243 30.794 29.460 0.152 0.000 1.325 36 W HN 0.504 nan 8.180 nan 0.000 0.496 37 V N 1.825 121.806 119.914 0.111 0.000 2.914 37 V HA 0.836 4.967 4.120 0.019 0.000 0.314 37 V C -0.549 175.644 176.094 0.164 0.000 1.084 37 V CA -1.495 60.818 62.300 0.022 0.000 0.963 37 V CB 1.893 33.610 31.823 -0.177 0.000 1.025 37 V HN 0.707 nan 8.190 nan 0.000 0.432 38 R N 2.413 122.953 120.500 0.068 0.000 2.795 38 R HA 0.723 5.075 4.340 0.019 0.000 0.275 38 R C -1.120 175.206 176.300 0.045 0.000 0.981 38 R CA -0.802 55.228 56.100 -0.116 0.000 0.917 38 R CB 2.293 32.225 30.300 -0.614 0.000 1.202 38 R HN 0.841 nan 8.270 nan 0.000 0.469 39 Q N 2.142 121.971 119.800 0.049 0.000 2.327 39 Q HA 0.236 4.587 4.340 0.019 0.000 0.270 39 Q C -0.773 175.250 176.000 0.039 0.000 1.022 39 Q CA -0.649 55.221 55.803 0.110 0.000 0.773 39 Q CB 1.931 30.812 28.738 0.238 0.000 1.251 39 Q HN 0.843 nan 8.270 nan 0.000 0.457 40 T N 0.615 115.195 114.554 0.042 0.000 2.754 40 T HA 0.314 4.676 4.350 0.019 0.000 0.286 40 T C -1.836 172.897 174.700 0.054 0.000 0.997 40 T CA -1.329 60.796 62.100 0.041 0.000 0.982 40 T CB 0.526 69.423 68.868 0.049 0.000 1.027 40 T HN 0.417 nan 8.240 nan 0.000 0.529 41 P HA 0.025 nan 4.420 nan 0.000 0.222 41 P C 0.730 178.063 177.300 0.055 0.000 1.147 41 P CA 0.802 63.939 63.100 0.062 0.000 0.790 41 P CB -0.020 31.722 31.700 0.070 0.000 0.780 42 E N -0.495 119.735 120.200 0.051 0.000 2.476 42 E HA 0.028 4.390 4.350 0.019 0.000 0.191 42 E C 0.351 176.977 176.600 0.044 0.000 1.064 42 E CA 0.075 56.501 56.400 0.044 0.000 0.866 42 E CB -0.286 29.439 29.700 0.042 0.000 0.952 42 E HN -0.031 nan 8.360 nan 0.000 0.492 43 K N -0.296 120.134 120.400 0.050 0.000 3.391 43 K HA -0.202 4.130 4.320 0.019 0.000 0.307 43 K C -0.424 176.208 176.600 0.053 0.000 1.304 43 K CA 0.507 56.825 56.287 0.050 0.000 0.904 43 K CB -1.896 30.628 32.500 0.039 0.000 1.293 43 K HN 0.212 nan 8.250 nan 0.000 0.470 44 R N 0.499 121.034 120.500 0.059 0.000 2.410 44 R HA 0.447 4.799 4.340 0.019 0.000 0.288 44 R C 0.562 176.915 176.300 0.087 0.000 1.051 44 R CA -0.616 55.524 56.100 0.067 0.000 1.021 44 R CB 0.661 31.000 30.300 0.064 0.000 1.032 44 R HN 0.029 nan 8.270 nan 0.000 0.481 45 L N 2.693 123.979 121.223 0.104 0.000 2.307 45 L HA 0.334 4.686 4.340 0.019 0.000 0.282 45 L C 0.061 177.024 176.870 0.155 0.000 1.051 45 L CA -0.070 54.855 54.840 0.142 0.000 0.804 45 L CB 1.145 43.301 42.059 0.163 0.000 1.197 45 L HN 0.495 nan 8.230 nan 0.000 0.431 46 E N 2.602 122.899 120.200 0.160 0.000 2.292 46 E HA 0.184 4.546 4.350 0.019 0.000 0.272 46 E C -1.391 175.349 176.600 0.234 0.000 0.881 46 E CA -0.721 55.795 56.400 0.192 0.000 0.754 46 E CB 2.351 32.139 29.700 0.146 0.000 1.201 46 E HN 0.459 nan 8.360 nan 0.000 0.425 47 W N 3.206 124.575 121.300 0.114 0.000 2.158 47 W HA 0.068 4.742 4.660 0.024 0.000 0.339 47 W C 0.100 176.722 176.519 0.172 0.000 1.294 47 W CA 0.229 57.654 57.345 0.133 0.000 1.231 47 W CB 1.071 30.583 29.460 0.086 0.000 1.143 47 W HN 0.401 nan 8.180 nan 0.000 0.571 48 V N 3.076 123.177 119.914 0.312 0.000 2.996 48 V HA 0.359 4.491 4.120 0.019 0.000 0.235 48 V C 0.230 176.637 176.094 0.523 0.000 1.205 48 V CA 0.892 63.451 62.300 0.432 0.000 1.225 48 V CB 0.098 32.210 31.823 0.482 0.000 0.995 48 V HN 0.586 nan 8.190 nan 0.000 0.484 49 A N -0.609 122.487 122.820 0.460 0.000 2.594 49 A HA 0.737 5.068 4.320 0.019 0.000 0.296 49 A C -0.955 176.842 177.584 0.356 0.000 1.056 49 A CA -0.236 52.025 52.037 0.373 0.000 0.693 49 A CB 1.485 20.724 19.000 0.398 0.000 1.278 49 A HN 0.096 nan 8.150 nan 0.000 0.408 50 S N 0.295 116.184 115.700 0.314 0.000 2.568 50 S HA 0.854 5.335 4.470 0.019 0.000 0.293 50 S C -0.852 173.924 174.600 0.293 0.000 1.089 50 S CA -0.475 57.953 58.200 0.380 0.000 0.945 50 S CB 1.724 65.227 63.200 0.505 0.000 1.077 50 S HN 1.023 nan 8.310 nan 0.000 0.485 51 I N 2.778 123.517 120.570 0.281 0.000 2.607 51 I HA 0.374 4.556 4.170 0.019 0.000 0.290 51 I C -0.972 175.263 176.117 0.196 0.000 1.129 51 I CA -0.701 60.724 61.300 0.208 0.000 1.042 51 I CB 1.637 39.733 38.000 0.160 0.000 1.242 51 I HN 0.818 nan 8.210 nan 0.000 0.421 52 N N 4.836 123.644 118.700 0.180 0.000 2.317 52 N HA 0.009 4.761 4.740 0.019 0.000 0.245 52 N C 0.550 176.082 175.510 0.038 0.000 1.294 52 N CA 0.362 53.488 53.050 0.126 0.000 0.924 52 N CB 0.151 38.722 38.487 0.141 0.000 1.186 52 N HN 0.785 nan 8.380 nan 0.000 0.495 53 N N -1.035 117.661 118.700 -0.007 0.000 2.036 53 N HA -0.147 4.605 4.740 0.019 0.000 0.195 53 N C 1.577 177.061 175.510 -0.044 0.000 1.037 53 N CA 2.149 55.164 53.050 -0.059 0.000 0.855 53 N CB -1.003 37.443 38.487 -0.069 0.000 1.033 53 N HN 0.696 nan 8.380 nan 0.000 0.423 54 G N -2.239 106.556 108.800 -0.008 0.000 2.623 54 G HA2 0.318 4.290 3.960 0.019 0.000 0.214 54 G HA3 0.318 4.290 3.960 0.019 0.000 0.214 54 G C 1.059 175.978 174.900 0.031 0.000 1.138 54 G CA 0.346 45.452 45.100 0.010 0.000 0.794 54 G HN 0.909 nan 8.290 nan 0.000 0.535 55 G N -1.084 107.739 108.800 0.038 0.000 2.175 55 G HA2 -0.143 3.829 3.960 0.019 0.000 0.244 55 G HA3 -0.143 3.829 3.960 0.019 0.000 0.244 55 G C 1.265 176.195 174.900 0.049 0.000 0.982 55 G CA 0.581 45.717 45.100 0.060 0.000 0.641 55 G HN 1.047 nan 8.290 nan 0.000 0.527 56 G N -0.441 108.378 108.800 0.033 0.000 2.534 56 G HA2 0.282 4.254 3.960 0.019 0.000 0.217 56 G HA3 0.282 4.254 3.960 0.019 0.000 0.217 56 G C 0.791 175.687 174.900 -0.007 0.000 1.128 56 G CA 0.622 45.734 45.100 0.019 0.000 0.784 56 G HN 0.522 nan 8.290 nan 0.000 0.542 57 R N 0.192 120.679 120.500 -0.021 0.000 2.561 57 R HA 0.502 4.853 4.340 0.019 0.000 0.297 57 R C -0.956 175.228 176.300 -0.193 0.000 0.969 57 R CA -0.304 55.717 56.100 -0.132 0.000 0.879 57 R CB 1.948 32.185 30.300 -0.106 0.000 1.178 57 R HN 0.195 nan 8.270 nan 0.000 0.445 58 T N -0.734 113.614 114.554 -0.343 0.000 2.907 58 T HA 0.631 4.992 4.350 0.019 0.000 0.292 58 T C -0.962 173.368 174.700 -0.618 0.000 1.043 58 T CA -0.773 61.136 62.100 -0.318 0.000 1.003 58 T CB 1.316 70.121 68.868 -0.105 0.000 1.084 58 T HN 0.406 nan 8.240 nan 0.000 0.483 59 Y N 0.035 120.147 120.300 -0.313 0.000 2.457 59 Y HA 0.662 5.224 4.550 0.019 0.000 0.343 59 Y C -1.130 174.526 175.900 -0.406 0.000 0.994 59 Y CA -1.164 56.802 58.100 -0.224 0.000 1.031 59 Y CB 2.038 40.424 38.460 -0.124 0.000 1.246 59 Y HN 0.736 nan 8.280 nan 0.000 0.449 60 Y N 2.014 122.452 120.300 0.230 0.000 2.534 60 Y HA 0.580 5.142 4.550 0.019 0.000 0.345 60 Y C -2.414 173.553 175.900 0.112 0.000 1.031 60 Y CA -2.535 55.682 58.100 0.196 0.000 1.022 60 Y CB 1.579 40.120 38.460 0.136 0.000 1.292 60 Y HN 0.379 nan 8.280 nan 0.000 0.459 61 P HA 0.128 nan 4.420 nan 0.000 0.274 61 P C -0.187 177.176 177.300 0.104 0.000 1.237 61 P CA -0.153 63.030 63.100 0.138 0.000 0.793 61 P CB 1.295 33.081 31.700 0.143 0.000 0.977 62 D N 0.009 120.441 120.400 0.052 0.000 2.218 62 D HA -0.121 4.530 4.640 0.019 0.000 0.204 62 D C 1.790 178.082 176.300 -0.014 0.000 0.976 62 D CA 1.737 55.748 54.000 0.018 0.000 0.853 62 D CB -0.558 40.248 40.800 0.010 0.000 0.939 62 D HN 0.541 nan 8.370 nan 0.000 0.481 63 T N -1.495 113.052 114.554 -0.012 0.000 2.833 63 T HA -0.134 4.227 4.350 0.019 0.000 0.269 63 T C 1.944 176.555 174.700 -0.147 0.000 1.054 63 T CA 1.594 63.664 62.100 -0.051 0.000 1.135 63 T CB -0.382 68.473 68.868 -0.021 0.000 0.869 63 T HN 0.171 nan 8.240 nan 0.000 0.466 64 V N -2.831 116.973 119.914 -0.183 0.000 3.556 64 V HA 0.445 4.576 4.120 0.019 0.000 0.287 64 V C 0.690 176.598 176.094 -0.311 0.000 1.422 64 V CA -0.794 61.246 62.300 -0.432 0.000 1.038 64 V CB -0.540 30.836 31.823 -0.746 0.000 0.850 64 V HN 0.273 nan 8.190 nan 0.000 0.437 65 K N 1.457 121.753 120.400 -0.174 0.000 2.511 65 K HA 0.341 4.673 4.320 0.019 0.000 0.280 65 K C 1.373 177.843 176.600 -0.218 0.000 1.008 65 K CA 1.336 57.484 56.287 -0.231 0.000 1.050 65 K CB 0.135 32.590 32.500 -0.075 0.000 0.889 65 K HN 0.826 nan 8.250 nan 0.000 0.484 66 G N 3.761 112.399 108.800 -0.270 0.000 2.234 66 G HA2 -0.320 3.651 3.960 0.019 0.000 0.260 66 G HA3 -0.320 3.651 3.960 0.019 0.000 0.260 66 G C 0.894 175.733 174.900 -0.102 0.000 0.987 66 G CA 0.554 45.559 45.100 -0.157 0.000 0.625 66 G HN 0.737 nan 8.290 nan 0.000 0.532 67 R N -1.288 119.154 120.500 -0.097 0.000 2.167 67 R HA 0.361 4.712 4.340 0.019 0.000 0.201 67 R C 0.240 176.704 176.300 0.273 0.000 1.024 67 R CA 0.468 56.590 56.100 0.037 0.000 1.053 67 R CB 0.275 30.569 30.300 -0.010 0.000 0.987 67 R HN 0.280 nan 8.270 nan 0.000 0.493 68 F N 0.819 120.689 119.950 -0.133 0.000 2.480 68 F HA 0.412 4.950 4.527 0.019 0.000 0.329 68 F C 0.097 175.828 175.800 -0.116 0.000 1.091 68 F CA -1.243 56.708 58.000 -0.081 0.000 0.972 68 F CB 1.982 40.996 39.000 0.023 0.000 1.150 68 F HN -0.295 nan 8.300 nan 0.000 0.467 69 T N 4.240 118.912 114.554 0.197 0.000 2.881 69 T HA 0.477 4.838 4.350 0.019 0.000 0.291 69 T C -0.496 174.392 174.700 0.314 0.000 0.990 69 T CA -0.394 61.848 62.100 0.238 0.000 0.976 69 T CB 1.577 70.515 68.868 0.117 0.000 0.970 69 T HN 0.495 nan 8.240 nan 0.000 0.438 70 I N 3.595 124.446 120.570 0.470 0.000 2.440 70 I HA 0.660 4.841 4.170 0.019 0.000 0.294 70 I C 0.027 176.336 176.117 0.321 0.000 0.995 70 I CA 0.106 61.638 61.300 0.388 0.000 1.306 70 I CB 0.764 39.002 38.000 0.397 0.000 1.407 70 I HN 0.822 nan 8.210 nan 0.000 0.501 71 S N 6.956 122.861 115.700 0.342 0.000 2.625 71 S HA 0.748 5.229 4.470 0.019 0.000 0.271 71 S C -1.011 173.816 174.600 0.379 0.000 1.161 71 S CA -1.042 57.344 58.200 0.311 0.000 0.820 71 S CB 2.144 65.501 63.200 0.262 0.000 1.137 71 S HN 0.869 nan 8.310 nan 0.000 0.470 72 R N -0.029 120.670 120.500 0.333 0.000 2.707 72 R HA 0.688 5.039 4.340 0.019 0.000 0.272 72 R C -2.231 174.266 176.300 0.328 0.000 1.011 72 R CA -0.712 55.591 56.100 0.338 0.000 0.893 72 R CB 1.566 32.032 30.300 0.276 0.000 1.233 72 R HN 0.584 nan 8.270 nan 0.000 0.464 73 D N 1.212 121.802 120.400 0.316 0.000 2.420 73 D HA 0.213 4.865 4.640 0.019 0.000 0.255 73 D C -0.251 176.177 176.300 0.213 0.000 1.185 73 D CA -0.524 53.621 54.000 0.242 0.000 0.904 73 D CB 1.130 42.084 40.800 0.257 0.000 1.102 73 D HN 0.522 nan 8.370 nan 0.000 0.534 74 N N 2.156 120.998 118.700 0.237 0.000 2.223 74 N HA -0.137 4.614 4.740 0.019 0.000 0.185 74 N C 1.590 177.179 175.510 0.132 0.000 1.016 74 N CA 1.093 54.303 53.050 0.266 0.000 0.863 74 N CB -0.006 38.595 38.487 0.191 0.000 0.983 74 N HN 0.530 nan 8.380 nan 0.000 0.429 75 A N 0.586 123.453 122.820 0.077 0.000 2.121 75 A HA -0.052 4.279 4.320 0.019 0.000 0.218 75 A C 1.731 179.307 177.584 -0.014 0.000 1.154 75 A CA 1.158 53.212 52.037 0.029 0.000 0.679 75 A CB -0.037 18.982 19.000 0.031 0.000 0.795 75 A HN 0.205 nan 8.150 nan 0.000 0.458 76 K N -0.939 119.440 120.400 -0.034 0.000 2.438 76 K HA 0.106 4.438 4.320 0.019 0.000 0.205 76 K C -0.448 176.005 176.600 -0.245 0.000 1.033 76 K CA -0.242 55.987 56.287 -0.096 0.000 1.089 76 K CB 0.408 32.887 32.500 -0.035 0.000 0.857 76 K HN 0.297 nan 8.250 nan 0.000 0.522 77 N N 1.952 120.435 118.700 -0.361 0.000 2.714 77 N HA -0.131 4.620 4.740 0.019 0.000 0.252 77 N C -1.355 173.511 175.510 -1.073 0.000 1.014 77 N CA 1.228 53.741 53.050 -0.895 0.000 0.735 77 N CB -1.169 36.940 38.487 -0.631 0.000 0.924 77 N HN 0.138 nan 8.380 nan 0.000 0.540 78 T N 0.255 114.335 114.554 -0.791 0.000 2.881 78 T HA 0.563 4.925 4.350 0.019 0.000 0.290 78 T C -0.278 174.182 174.700 -0.399 0.000 1.000 78 T CA -0.609 61.130 62.100 -0.601 0.000 0.978 78 T CB 2.301 70.867 68.868 -0.504 0.000 0.997 78 T HN 0.148 nan 8.240 nan 0.000 0.443 79 L N 3.533 124.585 121.223 -0.284 0.000 2.325 79 L HA 0.717 5.069 4.340 0.019 0.000 0.278 79 L C -1.668 175.150 176.870 -0.088 0.000 1.023 79 L CA -0.451 54.385 54.840 -0.008 0.000 0.811 79 L CB 0.715 42.828 42.059 0.090 0.000 1.249 79 L HN 0.609 nan 8.230 nan 0.000 0.431 80 Y N 4.263 124.807 120.300 0.407 0.000 2.562 80 Y HA 0.708 5.270 4.550 0.020 0.000 0.343 80 Y C -0.895 175.195 175.900 0.317 0.000 1.025 80 Y CA -0.909 57.392 58.100 0.335 0.000 1.082 80 Y CB 1.905 40.460 38.460 0.158 0.000 1.264 80 Y HN 0.438 nan 8.280 nan 0.000 0.478 81 L N 2.523 123.793 121.223 0.077 0.000 2.446 81 L HA 0.474 4.826 4.340 0.019 0.000 0.268 81 L C -1.131 175.559 176.870 -0.300 0.000 0.975 81 L CA -0.652 53.994 54.840 -0.323 0.000 0.848 81 L CB 1.522 42.915 42.059 -1.111 0.000 1.225 81 L HN 0.664 nan 8.230 nan 0.000 0.410 82 Q N 4.712 124.414 119.800 -0.163 0.000 2.274 82 Q HA 0.653 5.005 4.340 0.019 0.000 0.256 82 Q C -1.368 174.457 176.000 -0.291 0.000 0.927 82 Q CA 0.225 55.915 55.803 -0.189 0.000 0.939 82 Q CB 1.180 29.865 28.738 -0.088 0.000 1.201 82 Q HN 0.664 nan 8.270 nan 0.000 0.426 83 M N 2.254 121.612 119.600 -0.402 0.000 2.364 83 M HA 0.580 5.072 4.480 0.019 0.000 0.334 83 M C -0.751 175.442 176.300 -0.179 0.000 1.107 83 M CA -0.545 54.439 55.300 -0.528 0.000 0.988 83 M CB 2.287 34.381 32.600 -0.843 0.000 1.673 83 M HN 0.580 nan 8.290 nan 0.000 0.441 84 S N 0.084 115.792 115.700 0.014 0.000 2.627 84 S HA 0.501 4.983 4.470 0.019 0.000 0.283 84 S C -0.161 174.496 174.600 0.095 0.000 1.127 84 S CA -0.915 57.304 58.200 0.031 0.000 0.863 84 S CB 1.896 65.108 63.200 0.019 0.000 1.121 84 S HN 0.770 nan 8.310 nan 0.000 0.479 85 S N 0.417 116.148 115.700 0.051 0.000 3.559 85 S HA -0.149 4.333 4.470 0.019 0.000 0.369 85 S C 0.089 174.738 174.600 0.082 0.000 0.987 85 S CA 0.136 58.367 58.200 0.053 0.000 1.187 85 S CB -1.629 61.596 63.200 0.041 0.000 0.914 85 S HN 0.533 nan 8.310 nan 0.000 0.480 86 L N 0.690 121.961 121.223 0.080 0.000 2.483 86 L HA 0.186 4.538 4.340 0.019 0.000 0.276 86 L C 0.805 177.726 176.870 0.086 0.000 1.213 86 L CA 0.657 55.563 54.840 0.110 0.000 0.843 86 L CB 0.391 42.482 42.059 0.054 0.000 1.107 86 L HN 0.263 nan 8.230 nan 0.000 0.487 87 K N 1.024 121.486 120.400 0.103 0.000 2.340 87 K HA 0.348 4.679 4.320 0.019 0.000 0.244 87 K C 0.752 177.404 176.600 0.088 0.000 0.973 87 K CA -0.774 55.560 56.287 0.078 0.000 0.828 87 K CB 1.866 34.405 32.500 0.065 0.000 1.226 87 K HN 0.419 nan 8.250 nan 0.000 0.437 88 S N 1.202 116.947 115.700 0.074 0.000 2.387 88 S HA -0.185 4.297 4.470 0.019 0.000 0.230 88 S C 1.197 175.851 174.600 0.091 0.000 1.035 88 S CA 1.646 59.895 58.200 0.080 0.000 1.014 88 S CB -0.227 63.015 63.200 0.069 0.000 0.836 88 S HN 0.568 nan 8.310 nan 0.000 0.466 89 E N 1.069 121.320 120.200 0.085 0.000 2.472 89 E HA -0.062 4.300 4.350 0.019 0.000 0.200 89 E C 0.861 177.534 176.600 0.121 0.000 1.046 89 E CA 0.633 57.086 56.400 0.087 0.000 0.871 89 E CB -0.089 29.650 29.700 0.064 0.000 0.806 89 E HN 0.403 nan 8.360 nan 0.000 0.533 90 D N 0.111 120.609 120.400 0.163 0.000 2.340 90 D HA -0.014 4.638 4.640 0.019 0.000 0.220 90 D C -0.078 176.392 176.300 0.283 0.000 1.039 90 D CA 0.367 54.531 54.000 0.273 0.000 0.866 90 D CB 0.097 41.109 40.800 0.355 0.000 0.913 90 D HN 0.015 nan 8.370 nan 0.000 0.523 91 T N 1.499 116.162 114.554 0.183 0.000 2.867 91 T HA 0.418 4.779 4.350 0.019 0.000 0.297 91 T C 0.251 175.037 174.700 0.143 0.000 0.989 91 T CA 0.100 62.297 62.100 0.162 0.000 1.159 91 T CB 0.826 69.765 68.868 0.119 0.000 0.928 91 T HN 0.166 nan 8.240 nan 0.000 0.538 92 A N 3.786 126.699 122.820 0.154 0.000 2.490 92 A HA 0.624 4.955 4.320 0.019 0.000 0.292 92 A C -1.056 176.552 177.584 0.040 0.000 1.047 92 A CA -0.974 51.076 52.037 0.023 0.000 0.632 92 A CB 0.961 19.842 19.000 -0.199 0.000 1.323 92 A HN 0.775 nan 8.150 nan 0.000 0.448 93 M N 1.108 120.670 119.600 -0.064 0.000 2.144 93 M HA 0.639 5.131 4.480 0.019 0.000 0.356 93 M C -1.853 174.280 176.300 -0.278 0.000 1.217 93 M CA -0.004 55.219 55.300 -0.128 0.000 1.087 93 M CB 0.265 32.748 32.600 -0.195 0.000 1.609 93 M HN 0.552 nan 8.290 nan 0.000 0.467 94 Y N 4.804 125.001 120.300 -0.171 0.000 2.335 94 Y HA 0.418 4.978 4.550 0.017 0.000 0.339 94 Y C -1.284 174.620 175.900 0.007 0.000 0.987 94 Y CA -0.137 57.965 58.100 0.004 0.000 1.140 94 Y CB 0.757 39.245 38.460 0.047 0.000 1.173 94 Y HN 0.514 nan 8.280 nan 0.000 0.486 95 Y N 1.940 122.479 120.300 0.398 0.000 2.377 95 Y HA 0.460 5.014 4.550 0.008 0.000 0.339 95 Y C 0.154 176.068 175.900 0.023 0.000 1.011 95 Y CA -1.360 56.883 58.100 0.239 0.000 1.093 95 Y CB 1.335 39.945 38.460 0.249 0.000 1.201 95 Y HN 0.687 nan 8.280 nan 0.000 0.455 96 c N 4.904 123.414 118.600 -0.150 0.000 2.365 96 c HA 0.935 5.517 4.570 0.019 0.000 0.351 96 c C -0.258 173.565 174.090 -0.445 0.000 1.240 96 c CA -0.538 55.391 56.329 -0.666 0.000 2.062 96 c CB -0.604 41.258 42.510 -1.081 0.000 2.387 96 c HN 0.784 nan 8.230 nan 0.000 0.537 97 V N 3.702 123.266 119.914 -0.584 0.000 2.876 97 V HA 0.674 4.806 4.120 0.019 0.000 0.312 97 V C -0.537 175.208 176.094 -0.583 0.000 1.085 97 V CA -0.875 61.007 62.300 -0.697 0.000 0.945 97 V CB 1.518 32.655 31.823 -1.143 0.000 1.017 97 V HN 1.170 nan 8.190 nan 0.000 0.428 98 R N 1.808 122.009 120.500 -0.497 0.000 2.368 98 R HA 0.489 4.840 4.340 0.019 0.000 0.302 98 R C -0.825 175.222 176.300 -0.422 0.000 1.002 98 R CA -0.623 55.238 56.100 -0.398 0.000 0.929 98 R CB 0.773 30.794 30.300 -0.464 0.000 1.073 98 R HN 0.968 nan 8.270 nan 0.000 0.464 99 H N 1.865 120.899 119.070 -0.061 0.000 2.467 99 H HA 0.315 4.884 4.556 0.021 0.000 0.331 99 H C -0.496 174.813 175.328 -0.031 0.000 1.120 99 H CA -0.317 55.709 56.048 -0.036 0.000 1.270 99 H CB 2.056 31.800 29.762 -0.029 0.000 1.466 99 H HN 0.552 nan 8.280 nan 0.000 0.504 100 E N 0.946 121.163 120.200 0.029 0.000 2.433 100 E HA 0.218 4.580 4.350 0.019 0.000 0.278 100 E C -1.274 175.168 176.600 -0.264 0.000 0.976 100 E CA -0.804 55.429 56.400 -0.278 0.000 0.793 100 E CB 0.721 30.133 29.700 -0.481 0.000 1.311 100 E HN 0.470 nan 8.360 nan 0.000 0.460 101 Y N 1.812 122.051 120.300 -0.102 0.000 3.234 101 Y HA -0.320 4.241 4.550 0.018 0.000 0.207 101 Y C 0.063 175.942 175.900 -0.035 0.000 1.316 101 Y CA 1.090 59.120 58.100 -0.117 0.000 1.309 101 Y CB -2.953 35.512 38.460 0.007 0.000 1.408 101 Y HN 0.694 nan 8.280 nan 0.000 0.544 102 Y N -4.683 115.576 120.300 -0.067 0.000 2.864 102 Y HA -0.456 4.105 4.550 0.019 0.000 0.468 102 Y C 1.066 176.720 175.900 -0.410 0.000 1.184 102 Y CA 1.269 59.244 58.100 -0.209 0.000 2.582 102 Y CB -1.899 36.536 38.460 -0.041 0.000 1.206 102 Y HN 0.175 nan 8.280 nan 0.000 0.625 103 Y N 0.797 121.214 120.300 0.195 0.000 2.716 103 Y HA 0.717 5.278 4.550 0.018 0.000 0.260 103 Y C 0.755 176.857 175.900 0.337 0.000 1.141 103 Y CA -0.341 57.812 58.100 0.088 0.000 1.168 103 Y CB 0.394 38.822 38.460 -0.053 0.000 1.189 103 Y HN 0.530 nan 8.280 nan 0.000 0.549 104 A N 0.637 123.706 122.820 0.414 0.000 2.366 104 A HA 0.521 4.853 4.320 0.019 0.000 0.250 104 A C 0.036 177.820 177.584 0.334 0.000 1.099 104 A CA -0.061 52.199 52.037 0.371 0.000 0.794 104 A CB 0.313 19.520 19.000 0.345 0.000 1.056 104 A HN 0.408 nan 8.150 nan 0.000 0.499 105 M N 1.415 121.123 119.600 0.181 0.000 1.987 105 M HA 0.170 4.662 4.480 0.019 0.000 0.298 105 M C -0.230 176.081 176.300 0.018 0.000 0.892 105 M CA -0.426 54.817 55.300 -0.096 0.000 0.885 105 M CB 1.468 33.828 32.600 -0.399 0.000 1.469 105 M HN 0.879 nan 8.290 nan 0.000 0.389 106 D N 1.325 121.707 120.400 -0.030 0.000 2.249 106 D HA -0.076 4.576 4.640 0.019 0.000 0.205 106 D C -0.337 175.741 176.300 -0.370 0.000 0.962 106 D CA 1.275 55.220 54.000 -0.091 0.000 0.860 106 D CB 0.111 40.896 40.800 -0.025 0.000 0.955 106 D HN 0.340 nan 8.370 nan 0.000 0.505 107 Y N -1.432 118.833 120.300 -0.057 0.000 2.442 107 Y HA 0.454 5.013 4.550 0.016 0.000 0.344 107 Y C -0.926 174.940 175.900 -0.057 0.000 0.976 107 Y CA -1.217 56.871 58.100 -0.020 0.000 1.040 107 Y CB 1.557 39.912 38.460 -0.176 0.000 1.228 107 Y HN -0.231 nan 8.280 nan 0.000 0.451 108 W N 1.010 122.295 121.300 -0.024 0.000 2.761 108 W HA 0.706 5.381 4.660 0.025 0.000 0.340 108 W C 0.388 176.911 176.519 0.006 0.000 1.072 108 W CA -1.193 56.109 57.345 -0.071 0.000 1.215 108 W CB 1.460 30.816 29.460 -0.172 0.000 1.420 108 W HN 0.686 nan 8.180 nan 0.000 0.519 109 G N 0.968 109.918 108.800 0.249 0.000 2.553 109 G HA2 0.218 4.189 3.960 0.019 0.000 0.278 109 G HA3 0.218 4.189 3.960 0.019 0.000 0.278 109 G C 0.598 175.697 174.900 0.332 0.000 1.349 109 G CA -0.248 44.990 45.100 0.229 0.000 1.037 109 G HN 0.508 nan 8.290 nan 0.000 0.508 110 Q N -0.573 119.380 119.800 0.255 0.000 2.398 110 Q HA 0.284 4.636 4.340 0.019 0.000 0.204 110 Q C 0.809 176.977 176.000 0.279 0.000 0.932 110 Q CA 1.059 57.013 55.803 0.252 0.000 0.916 110 Q CB -0.045 28.776 28.738 0.140 0.000 1.024 110 Q HN 1.795 nan 8.270 nan 0.000 0.504 111 G N 0.406 109.325 108.800 0.198 0.000 2.692 111 G HA2 -0.150 3.822 3.960 0.019 0.000 0.686 111 G HA3 -0.150 3.822 3.960 0.019 0.000 0.686 111 G C -1.116 173.769 174.900 -0.024 0.000 1.243 111 G CA -0.139 44.894 45.100 -0.111 0.000 0.782 111 G HN 0.313 nan 8.290 nan 0.000 0.625 112 T N 0.534 115.080 114.554 -0.012 0.000 2.893 112 T HA 0.729 5.091 4.350 0.019 0.000 0.293 112 T C 0.337 175.050 174.700 0.021 0.000 1.027 112 T CA 0.354 62.466 62.100 0.019 0.000 0.988 112 T CB 1.341 70.238 68.868 0.049 0.000 1.043 112 T HN 0.935 nan 8.240 nan 0.000 0.461 113 T N 3.540 118.095 114.554 0.003 0.000 2.817 113 T HA 0.528 4.889 4.350 0.019 0.000 0.293 113 T C -0.423 174.281 174.700 0.007 0.000 0.964 113 T CA -0.397 61.716 62.100 0.021 0.000 1.085 113 T CB 0.831 69.695 68.868 -0.006 0.000 0.921 113 T HN 0.425 nan 8.240 nan 0.000 0.502 114 V N 4.122 124.079 119.914 0.071 0.000 2.409 114 V HA 0.432 4.563 4.120 0.019 0.000 0.291 114 V C 0.142 176.257 176.094 0.036 0.000 1.020 114 V CA -0.714 61.585 62.300 -0.002 0.000 0.848 114 V CB 1.843 33.618 31.823 -0.079 0.000 0.990 114 V HN 0.951 nan 8.190 nan 0.000 0.430 115 T N 4.554 119.082 114.554 -0.044 0.000 2.786 115 T HA 0.513 4.875 4.350 0.019 0.000 0.283 115 T C -0.371 174.313 174.700 -0.028 0.000 0.992 115 T CA -0.354 61.728 62.100 -0.030 0.000 0.954 115 T CB 1.543 70.333 68.868 -0.130 0.000 0.934 115 T HN 0.314 nan 8.240 nan 0.000 0.440 116 V N 3.479 123.414 119.914 0.035 0.000 2.313 116 V HA 0.728 4.859 4.120 0.019 0.000 0.278 116 V C 0.021 176.158 176.094 0.071 0.000 1.017 116 V CA -0.397 61.926 62.300 0.040 0.000 0.823 116 V CB 1.058 32.918 31.823 0.061 0.000 1.010 116 V HN 0.906 nan 8.190 nan 0.000 0.443 117 S N 2.695 118.440 115.700 0.074 0.000 2.537 117 S HA 0.428 4.910 4.470 0.019 0.000 0.270 117 S C 0.806 175.469 174.600 0.105 0.000 1.142 117 S CA 0.142 58.413 58.200 0.119 0.000 0.870 117 S CB 2.245 65.578 63.200 0.221 0.000 1.112 117 S HN 0.784 nan 8.310 nan 0.000 0.466 118 S N 2.159 117.917 115.700 0.097 0.000 2.478 118 S HA 0.369 4.851 4.470 0.019 0.000 0.222 118 S C 0.844 175.502 174.600 0.097 0.000 1.008 118 S CA 0.354 58.601 58.200 0.079 0.000 0.928 118 S CB 0.157 63.391 63.200 0.057 0.000 0.781 118 S HN 1.303 nan 8.310 nan 0.000 0.518 119 A N 0.548 123.441 122.820 0.122 0.000 3.308 119 A HA 0.496 4.828 4.320 0.019 0.000 0.275 119 A C -0.705 176.973 177.584 0.157 0.000 0.950 119 A CA -0.722 51.384 52.037 0.114 0.000 0.987 119 A CB -0.544 18.494 19.000 0.063 0.000 1.146 119 A HN 0.506 nan 8.150 nan 0.000 0.488 120 W N 1.788 123.105 121.300 0.029 0.000 2.190 120 W HA 0.548 5.217 4.660 0.014 0.000 0.330 120 W C 0.280 176.827 176.519 0.047 0.000 1.299 120 W CA 0.582 57.951 57.345 0.039 0.000 1.215 120 W CB 0.521 30.000 29.460 0.032 0.000 1.147 120 W HN 0.430 nan 8.180 nan 0.000 0.563 121 R N 3.667 123.788 120.500 -0.632 0.000 2.725 121 R HA 0.343 4.694 4.340 0.019 0.000 0.277 121 R C -1.301 174.483 176.300 -0.860 0.000 0.987 121 R CA -1.273 54.539 56.100 -0.480 0.000 0.901 121 R CB 1.733 31.891 30.300 -0.238 0.000 1.207 121 R HN 0.764 nan 8.270 nan 0.000 0.463 122 H N 0.025 118.733 119.070 -0.603 0.000 3.818 122 H HA -0.085 4.481 4.556 0.018 0.000 0.360 122 H C -2.995 172.172 175.328 -0.268 0.000 1.008 122 H CA -0.537 55.278 56.048 -0.389 0.000 1.104 122 H CB -0.829 28.744 29.762 -0.314 0.000 1.415 122 H HN 0.556 nan 8.280 nan 0.000 0.372 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 123 P CB 0.000 31.849 31.700 0.249 0.000 0.726