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 3jwd_1_P DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGATVKI ScKASGYTFS DFYMYWVRQA PGKGLEWMGL DATA SEQUENCE IPEDADTMYA EKFRGRVTIT ADTSTDTGYL ELRSEDTAVY YcAADPWELF DATA SEQUENCE NVWGQGTLVS VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 0.000 176.655 176.600 0.092 0.000 1.382 1 E CA 0.000 56.454 56.400 0.090 0.000 0.976 1 E CB 0.000 29.771 29.700 0.118 0.000 0.812 2 V N 2.237 122.228 119.914 0.128 0.000 2.498 2 V HA 0.466 4.586 4.120 0.000 0.000 0.279 2 V C -0.721 175.437 176.094 0.107 0.000 1.048 2 V CA 0.386 62.757 62.300 0.119 0.000 0.967 2 V CB 1.185 33.069 31.823 0.102 0.000 0.988 2 V HN 0.460 nan 8.190 nan 0.000 0.473 3 Q N 4.922 124.776 119.800 0.090 0.000 2.391 3 Q HA 0.522 4.862 4.340 0.000 0.000 0.279 3 Q C -2.195 173.835 176.000 0.050 0.000 1.028 3 Q CA -0.807 55.036 55.803 0.067 0.000 0.836 3 Q CB 2.297 31.059 28.738 0.041 0.000 1.414 3 Q HN 0.822 nan 8.270 nan 0.000 0.397 4 L N 3.201 124.449 121.223 0.043 0.000 2.401 4 L HA 0.439 4.779 4.340 0.000 0.000 0.263 4 L C -0.951 175.916 176.870 -0.005 0.000 1.004 4 L CA -0.727 54.117 54.840 0.007 0.000 0.881 4 L CB 1.868 43.927 42.059 0.001 0.000 1.219 4 L HN 0.378 nan 8.230 nan 0.000 0.441 5 V N 3.669 123.564 119.914 -0.030 0.000 2.389 5 V HA 0.223 4.343 4.120 0.000 0.000 0.264 5 V C 0.438 176.511 176.094 -0.035 0.000 1.049 5 V CA -0.324 61.962 62.300 -0.023 0.000 0.932 5 V CB 0.901 32.706 31.823 -0.031 0.000 1.011 5 V HN 0.740 nan 8.190 nan 0.000 0.475 6 Q N 2.534 122.329 119.800 -0.009 0.000 2.214 6 Q HA 0.505 4.845 4.340 0.000 0.000 0.168 6 Q C 0.459 176.465 176.000 0.011 0.000 1.047 6 Q CA -0.512 55.292 55.803 0.001 0.000 1.102 6 Q CB 0.751 29.506 28.738 0.029 0.000 1.458 6 Q HN 0.818 nan 8.270 nan 0.000 0.561 7 S N -1.194 114.526 115.700 0.034 0.000 2.718 7 S HA 0.670 5.140 4.470 0.000 0.000 0.300 7 S C 0.166 174.781 174.600 0.025 0.000 1.117 7 S CA -0.626 57.591 58.200 0.029 0.000 1.002 7 S CB 1.165 64.391 63.200 0.043 0.000 1.092 7 S HN 0.679 nan 8.310 nan 0.000 0.542 8 G N -0.133 108.676 108.800 0.016 0.000 2.634 8 G HA2 0.514 4.474 3.960 0.000 0.000 0.255 8 G HA3 0.514 4.474 3.960 0.000 0.000 0.255 8 G C 0.307 175.211 174.900 0.005 0.000 1.205 8 G CA -0.415 44.689 45.100 0.006 0.000 0.884 8 G HN 1.180 nan 8.290 nan 0.000 0.549 9 A N -0.182 122.635 122.820 -0.006 0.000 2.429 9 A HA 0.556 4.876 4.320 0.000 0.000 0.242 9 A C 0.388 177.966 177.584 -0.009 0.000 1.088 9 A CA 0.277 52.308 52.037 -0.010 0.000 0.784 9 A CB 0.336 19.317 19.000 -0.031 0.000 1.038 9 A HN 0.700 nan 8.150 nan 0.000 0.501 10 E N -1.349 118.847 120.200 -0.007 0.000 2.433 10 E HA 0.594 4.944 4.350 0.000 0.000 0.278 10 E C -1.889 174.718 176.600 0.011 0.000 0.976 10 E CA -0.741 55.659 56.400 -0.001 0.000 0.793 10 E CB 2.497 32.193 29.700 -0.007 0.000 1.311 10 E HN 0.374 nan 8.360 nan 0.000 0.460 11 V N 2.254 122.188 119.914 0.034 0.000 2.569 11 V HA 0.438 4.558 4.120 0.000 0.000 0.301 11 V C -0.870 175.279 176.094 0.092 0.000 1.044 11 V CA -0.887 61.462 62.300 0.083 0.000 0.874 11 V CB 1.573 33.467 31.823 0.117 0.000 1.002 11 V HN 0.463 nan 8.190 nan 0.000 0.424 12 K N 3.102 123.560 120.400 0.097 0.000 2.426 12 K HA 0.612 4.932 4.320 0.000 0.000 0.251 12 K C -0.720 175.926 176.600 0.078 0.000 0.941 12 K CA -0.883 55.444 56.287 0.067 0.000 0.808 12 K CB 2.893 35.409 32.500 0.027 0.000 1.265 12 K HN 0.568 nan 8.250 nan 0.000 0.432 13 K N 1.731 122.161 120.400 0.050 0.000 2.202 13 K HA 0.260 4.580 4.320 0.000 0.000 0.264 13 K C -2.340 174.275 176.600 0.026 0.000 1.010 13 K CA -1.662 54.646 56.287 0.035 0.000 0.940 13 K CB -0.134 32.376 32.500 0.017 0.000 0.983 13 K HN 0.186 nan 8.250 nan 0.000 0.475 14 P HA -0.070 nan 4.420 nan 0.000 0.264 14 P C 0.650 177.955 177.300 0.009 0.000 1.193 14 P CA 0.885 63.995 63.100 0.017 0.000 0.763 14 P CB 0.570 32.275 31.700 0.008 0.000 0.810 15 G N 1.519 110.325 108.800 0.009 0.000 2.284 15 G HA2 -0.219 3.741 3.960 0.000 0.000 0.230 15 G HA3 -0.219 3.741 3.960 0.000 0.000 0.230 15 G C 0.658 175.554 174.900 -0.005 0.000 1.021 15 G CA 0.182 45.283 45.100 0.001 0.000 0.619 15 G HN 0.822 nan 8.290 nan 0.000 0.510 16 A N -0.419 122.399 122.820 -0.004 0.000 2.262 16 A HA 0.703 5.023 4.320 0.000 0.000 0.275 16 A C 0.620 178.189 177.584 -0.025 0.000 1.402 16 A CA 1.574 53.603 52.037 -0.012 0.000 0.817 16 A CB 0.147 19.144 19.000 -0.006 0.000 1.271 16 A HN 1.055 nan 8.150 nan 0.000 0.520 17 T N -1.090 113.443 114.554 -0.036 0.000 2.971 17 T HA 0.496 4.846 4.350 0.000 0.000 0.304 17 T C -1.091 173.568 174.700 -0.069 0.000 1.038 17 T CA -0.255 61.809 62.100 -0.059 0.000 1.007 17 T CB 1.312 70.142 68.868 -0.063 0.000 1.055 17 T HN 0.806 nan 8.240 nan 0.000 0.451 18 V N 2.732 122.586 119.914 -0.100 0.000 2.919 18 V HA 0.841 4.961 4.120 0.000 0.000 0.316 18 V C -1.081 174.928 176.094 -0.142 0.000 1.077 18 V CA -0.801 61.432 62.300 -0.112 0.000 0.977 18 V CB 2.002 33.745 31.823 -0.133 0.000 1.039 18 V HN 0.823 nan 8.190 nan 0.000 0.441 19 K N 5.766 126.098 120.400 -0.113 0.000 2.716 19 K HA 0.471 4.791 4.320 0.000 0.000 0.249 19 K C -0.877 175.704 176.600 -0.032 0.000 1.004 19 K CA -0.517 55.711 56.287 -0.100 0.000 0.968 19 K CB 1.063 33.516 32.500 -0.078 0.000 1.214 19 K HN 0.750 nan 8.250 nan 0.000 0.476 20 I N 0.490 121.022 120.570 -0.063 0.000 2.566 20 I HA 0.541 4.711 4.170 0.000 0.000 0.303 20 I C 0.025 176.236 176.117 0.156 0.000 0.983 20 I CA -0.515 60.809 61.300 0.040 0.000 1.235 20 I CB 1.790 39.814 38.000 0.040 0.000 1.386 20 I HN 0.490 nan 8.210 nan 0.000 0.494 21 S N 4.024 119.820 115.700 0.160 0.000 2.704 21 S HA 0.697 5.167 4.470 0.000 0.000 0.305 21 S C -0.679 173.958 174.600 0.062 0.000 1.107 21 S CA -0.731 57.484 58.200 0.025 0.000 0.993 21 S CB 1.768 64.924 63.200 -0.073 0.000 1.110 21 S HN 0.959 nan 8.310 nan 0.000 0.534 22 c N 1.891 120.437 118.600 -0.090 0.000 3.102 22 c HA 0.599 5.169 4.570 0.000 0.000 0.363 22 c C -0.558 173.415 174.090 -0.195 0.000 1.048 22 c CA -0.600 55.671 56.329 -0.097 0.000 1.330 22 c CB -0.368 42.064 42.510 -0.130 0.000 1.771 22 c HN 1.113 nan 8.230 nan 0.000 0.526 23 K N 3.750 124.037 120.400 -0.189 0.000 2.326 23 K HA 0.672 4.992 4.320 0.000 0.000 0.275 23 K C -0.048 176.410 176.600 -0.236 0.000 1.018 23 K CA 0.464 56.606 56.287 -0.241 0.000 0.962 23 K CB 0.888 33.284 32.500 -0.172 0.000 0.953 23 K HN 0.883 nan 8.250 nan 0.000 0.475 24 A N 2.628 125.233 122.820 -0.358 0.000 2.365 24 A HA 0.671 4.991 4.320 0.000 0.000 0.318 24 A C -1.233 176.147 177.584 -0.340 0.000 1.091 24 A CA -0.445 51.399 52.037 -0.322 0.000 0.763 24 A CB 1.131 19.887 19.000 -0.406 0.000 1.248 24 A HN 0.851 nan 8.150 nan 0.000 0.442 25 S N 0.351 115.899 115.700 -0.252 0.000 2.543 25 S HA 0.733 5.203 4.470 0.000 0.000 0.271 25 S C 0.270 174.805 174.600 -0.109 0.000 1.148 25 S CA 0.175 58.257 58.200 -0.197 0.000 0.914 25 S CB 1.196 64.330 63.200 -0.110 0.000 1.096 25 S HN 2.640 nan 8.310 nan 0.000 0.471 26 G N 0.785 109.526 108.800 -0.097 0.000 2.253 26 G HA2 -0.070 3.890 3.960 0.000 0.000 0.209 26 G HA3 -0.070 3.890 3.960 0.000 0.000 0.209 26 G C -0.333 174.602 174.900 0.058 0.000 0.997 26 G CA 0.350 45.458 45.100 0.014 0.000 0.640 26 G HN 1.949 nan 8.290 nan 0.000 0.496 27 Y N -0.564 119.694 120.300 -0.071 0.000 2.644 27 Y HA 0.756 5.306 4.550 0.000 0.000 0.338 27 Y C 0.037 175.985 175.900 0.080 0.000 1.119 27 Y CA -0.814 57.250 58.100 -0.060 0.000 1.060 27 Y CB 0.526 38.825 38.460 -0.268 0.000 1.294 27 Y HN 0.063 nan 8.280 nan 0.000 0.472 28 T N 3.516 118.256 114.554 0.310 0.000 2.750 28 T HA 0.025 4.375 4.350 0.000 0.000 0.286 28 T C 0.461 175.366 174.700 0.343 0.000 0.911 28 T CA -0.005 62.231 62.100 0.227 0.000 1.130 28 T CB -0.168 68.810 68.868 0.182 0.000 0.873 28 T HN 0.647 nan 8.240 nan 0.000 0.536 29 F N 3.780 123.699 119.950 -0.052 0.000 2.134 29 F HA -0.134 4.393 4.527 0.000 0.000 0.299 29 F C 2.362 178.222 175.800 0.100 0.000 1.097 29 F CA 1.740 59.724 58.000 -0.027 0.000 1.264 29 F CB -0.447 38.465 39.000 -0.145 0.000 1.001 29 F HN 0.567 nan 8.300 nan 0.000 0.479 30 S N -1.504 114.146 115.700 -0.083 0.000 2.660 30 S HA -0.006 4.464 4.470 0.000 0.000 0.223 30 S C 0.887 175.335 174.600 -0.253 0.000 0.963 30 S CA 0.640 58.699 58.200 -0.235 0.000 0.932 30 S CB -0.343 62.797 63.200 -0.100 0.000 0.775 30 S HN 0.358 nan 8.310 nan 0.000 0.531 31 D N 0.028 120.285 120.400 -0.238 0.000 2.433 31 D HA 0.398 5.038 4.640 0.000 0.000 0.211 31 D C -0.642 175.173 176.300 -0.807 0.000 1.114 31 D CA 0.054 53.758 54.000 -0.493 0.000 0.837 31 D CB 0.306 40.774 40.800 -0.552 0.000 0.984 31 D HN 0.383 nan 8.370 nan 0.000 0.505 32 F N -0.677 119.147 119.950 -0.210 0.000 2.629 32 F HA 0.378 4.905 4.527 0.000 0.000 0.316 32 F C -0.371 175.237 175.800 -0.320 0.000 1.081 32 F CA -1.314 56.562 58.000 -0.208 0.000 0.954 32 F CB 1.186 40.108 39.000 -0.130 0.000 1.337 32 F HN -0.298 nan 8.300 nan 0.000 0.474 33 Y N 2.065 122.374 120.300 0.015 0.000 2.335 33 Y HA 0.336 4.886 4.550 0.000 0.000 0.331 33 Y C 0.280 175.941 175.900 -0.398 0.000 1.094 33 Y CA -0.219 57.721 58.100 -0.266 0.000 1.253 33 Y CB 1.062 39.278 38.460 -0.407 0.000 1.203 33 Y HN 0.400 nan 8.280 nan 0.000 0.508 34 M N 5.192 124.667 119.600 -0.209 0.000 2.129 34 M HA 0.416 4.896 4.480 0.000 0.000 0.348 34 M C -1.818 174.353 176.300 -0.216 0.000 1.116 34 M CA -0.373 54.835 55.300 -0.154 0.000 1.022 34 M CB 0.561 33.207 32.600 0.077 0.000 1.599 34 M HN 0.600 nan 8.290 nan 0.000 0.449 35 Y N 3.079 123.318 120.300 -0.101 0.000 2.545 35 Y HA 0.636 5.186 4.550 0.000 0.000 0.324 35 Y C -1.160 174.602 175.900 -0.230 0.000 1.220 35 Y CA -0.209 57.862 58.100 -0.049 0.000 1.290 35 Y CB 1.078 39.295 38.460 -0.406 0.000 1.355 35 Y HN 0.662 nan 8.280 nan 0.000 0.516 36 W N 0.166 121.549 121.300 0.138 0.000 3.042 36 W HA 0.682 5.342 4.660 0.000 0.000 0.337 36 W C -1.726 174.870 176.519 0.129 0.000 1.086 36 W CA -0.610 56.778 57.345 0.072 0.000 1.236 36 W CB 1.597 31.088 29.460 0.052 0.000 1.381 36 W HN 0.163 nan 8.180 nan 0.000 0.472 37 V N 3.358 123.492 119.914 0.366 0.000 3.046 37 V HA 0.737 4.857 4.120 0.000 0.000 0.316 37 V C -0.169 176.146 176.094 0.368 0.000 1.104 37 V CA -1.332 61.224 62.300 0.428 0.000 1.006 37 V CB 2.130 34.290 31.823 0.561 0.000 1.058 37 V HN 0.565 nan 8.190 nan 0.000 0.440 38 R N 1.471 122.102 120.500 0.219 0.000 2.869 38 R HA 0.826 5.166 4.340 0.000 0.000 0.263 38 R C -1.355 174.969 176.300 0.040 0.000 1.066 38 R CA -0.903 55.143 56.100 -0.091 0.000 0.960 38 R CB 2.146 32.085 30.300 -0.602 0.000 1.221 38 R HN 0.645 nan 8.270 nan 0.000 0.474 39 Q N 1.213 120.961 119.800 -0.086 0.000 2.334 39 Q HA 0.438 4.778 4.340 0.000 0.000 0.249 39 Q C -1.367 174.622 176.000 -0.018 0.000 0.909 39 Q CA -0.514 55.313 55.803 0.039 0.000 0.823 39 Q CB 2.213 31.056 28.738 0.175 0.000 1.353 39 Q HN 0.887 nan 8.270 nan 0.000 0.433 40 A N 4.323 127.153 122.820 0.017 0.000 2.455 40 A HA 0.388 4.708 4.320 0.000 0.000 0.244 40 A C -2.197 175.418 177.584 0.052 0.000 1.099 40 A CA -0.779 51.279 52.037 0.035 0.000 0.786 40 A CB -0.377 18.660 19.000 0.062 0.000 1.051 40 A HN 0.587 nan 8.150 nan 0.000 0.508 41 P HA 0.216 nan 4.420 nan 0.000 0.258 41 P C 0.855 178.199 177.300 0.074 0.000 1.214 41 P CA 1.827 64.973 63.100 0.077 0.000 0.872 41 P CB 0.019 31.784 31.700 0.108 0.000 0.890 42 G N 2.552 111.391 108.800 0.066 0.000 2.196 42 G HA2 -0.303 3.657 3.960 0.000 0.000 0.268 42 G HA3 -0.303 3.657 3.960 0.000 0.000 0.268 42 G C 0.248 175.183 174.900 0.059 0.000 0.975 42 G CA 0.161 45.297 45.100 0.061 0.000 0.648 42 G HN 0.478 nan 8.290 nan 0.000 0.538 43 K N 0.140 120.579 120.400 0.064 0.000 2.177 43 K HA 0.582 4.902 4.320 0.000 0.000 0.238 43 K C 1.211 177.854 176.600 0.072 0.000 1.015 43 K CA -0.397 55.930 56.287 0.066 0.000 0.922 43 K CB 0.769 33.310 32.500 0.069 0.000 1.127 43 K HN 0.244 nan 8.250 nan 0.000 0.469 44 G N 0.551 109.396 108.800 0.075 0.000 2.664 44 G HA2 0.104 4.064 3.960 0.000 0.000 0.242 44 G HA3 0.104 4.064 3.960 0.000 0.000 0.242 44 G C -0.119 174.849 174.900 0.115 0.000 1.225 44 G CA -0.545 44.605 45.100 0.084 0.000 0.849 44 G HN 0.361 nan 8.290 nan 0.000 0.581 45 L N -0.090 121.211 121.223 0.130 0.000 2.461 45 L HA 0.304 4.644 4.340 0.000 0.000 0.272 45 L C 0.558 177.566 176.870 0.231 0.000 1.197 45 L CA 0.261 55.215 54.840 0.190 0.000 0.836 45 L CB 0.938 43.117 42.059 0.200 0.000 1.105 45 L HN 0.635 nan 8.230 nan 0.000 0.477 46 E N 2.193 122.567 120.200 0.291 0.000 2.281 46 E HA 0.136 4.486 4.350 0.000 0.000 0.266 46 E C -1.617 175.252 176.600 0.448 0.000 0.893 46 E CA -0.740 55.867 56.400 0.345 0.000 0.798 46 E CB 1.084 30.970 29.700 0.310 0.000 1.245 46 E HN 0.436 nan 8.360 nan 0.000 0.410 47 W N 6.729 128.225 121.300 0.327 0.000 2.272 47 W HA 0.262 4.922 4.660 0.000 0.000 0.318 47 W C -0.048 176.722 176.519 0.417 0.000 1.255 47 W CA -0.098 57.465 57.345 0.362 0.000 1.200 47 W CB 0.844 30.512 29.460 0.348 0.000 1.170 47 W HN 0.719 nan 8.180 nan 0.000 0.549 48 M N 3.907 123.266 119.600 -0.400 0.000 2.940 48 M HA 0.368 4.848 4.480 0.000 0.000 0.248 48 M C 1.001 176.850 176.300 -0.752 0.000 1.379 48 M CA 1.057 56.093 55.300 -0.439 0.000 1.262 48 M CB 0.254 32.607 32.600 -0.411 0.000 1.201 48 M HN 0.565 nan 8.290 nan 0.000 0.553 49 G N 0.159 108.551 108.800 -0.680 0.000 2.706 49 G HA2 0.628 4.588 3.960 0.000 0.000 0.307 49 G HA3 0.628 4.588 3.960 0.000 0.000 0.307 49 G C -2.078 173.042 174.900 0.367 0.000 1.307 49 G CA -0.628 44.331 45.100 -0.234 0.000 0.790 49 G HN 0.270 nan 8.290 nan 0.000 0.503 50 L N -2.141 119.299 121.223 0.363 0.000 2.892 50 L HA 0.926 5.266 4.340 0.000 0.000 0.269 50 L C -0.764 176.214 176.870 0.180 0.000 1.058 50 L CA -0.855 54.194 54.840 0.348 0.000 0.923 50 L CB 1.529 43.855 42.059 0.446 0.000 1.518 50 L HN 1.069 nan 8.230 nan 0.000 0.402 51 I N -1.777 118.879 120.570 0.143 0.000 3.439 51 I HA 0.571 4.741 4.170 0.000 0.000 0.319 51 I C -2.607 173.545 176.117 0.058 0.000 1.294 51 I CA -1.161 60.209 61.300 0.117 0.000 1.028 51 I CB 2.205 40.268 38.000 0.106 0.000 1.243 51 I HN 0.633 nan 8.210 nan 0.000 0.436 52 P HA 0.208 nan 4.420 nan 0.000 0.427 52 P C 0.239 177.449 177.300 -0.150 0.000 1.088 52 P CA 0.029 62.998 63.100 -0.220 0.000 1.694 52 P CB 0.728 32.160 31.700 -0.446 0.000 1.305 53 E N 1.151 121.242 120.200 -0.182 0.000 2.023 53 E HA -0.176 4.174 4.350 0.000 0.000 0.196 53 E C 0.764 177.315 176.600 -0.081 0.000 1.003 53 E CA 1.905 58.228 56.400 -0.128 0.000 0.809 53 E CB -0.641 28.968 29.700 -0.152 0.000 0.755 53 E HN 0.007 nan 8.360 nan 0.000 0.449 54 D N -1.614 118.739 120.400 -0.079 0.000 2.440 54 D HA 0.293 4.933 4.640 0.000 0.000 0.216 54 D C -0.118 176.166 176.300 -0.027 0.000 1.150 54 D CA 0.627 54.600 54.000 -0.045 0.000 0.832 54 D CB 0.799 41.576 40.800 -0.039 0.000 0.992 54 D HN 0.270 nan 8.370 nan 0.000 0.502 55 A N 1.144 123.944 122.820 -0.032 0.000 2.887 55 A HA -0.196 4.124 4.320 0.000 0.000 0.257 55 A C -0.211 177.374 177.584 0.001 0.000 1.372 55 A CA 0.462 52.495 52.037 -0.006 0.000 0.879 55 A CB -1.855 17.152 19.000 0.012 0.000 1.082 55 A HN 0.156 nan 8.150 nan 0.000 0.703 56 D N 1.998 122.395 120.400 -0.004 0.000 2.349 56 D HA 0.337 4.977 4.640 0.000 0.000 0.266 56 D C 0.962 177.266 176.300 0.006 0.000 1.293 56 D CA 1.440 55.447 54.000 0.011 0.000 0.926 56 D CB 0.516 41.339 40.800 0.039 0.000 1.090 56 D HN 0.752 nan 8.370 nan 0.000 0.502 57 T N -0.438 114.077 114.554 -0.065 0.000 2.929 57 T HA 0.676 5.026 4.350 0.000 0.000 0.284 57 T C 0.180 174.657 174.700 -0.371 0.000 1.014 57 T CA -1.010 60.963 62.100 -0.212 0.000 1.051 57 T CB 1.805 70.505 68.868 -0.279 0.000 1.028 57 T HN 0.092 nan 8.240 nan 0.000 0.485 58 M N 2.728 122.050 119.600 -0.462 0.000 2.182 58 M HA 0.319 4.799 4.480 0.000 0.000 0.266 58 M C -1.883 174.239 176.300 -0.296 0.000 0.989 58 M CA -0.526 54.598 55.300 -0.294 0.000 1.003 58 M CB 1.728 34.370 32.600 0.069 0.000 1.812 58 M HN 0.826 nan 8.290 nan 0.000 0.472 59 Y N 0.566 120.896 120.300 0.051 0.000 2.457 59 Y HA 0.789 5.339 4.550 0.000 0.000 0.333 59 Y C 0.892 176.743 175.900 -0.081 0.000 1.119 59 Y CA -1.117 56.933 58.100 -0.082 0.000 1.143 59 Y CB 1.165 39.615 38.460 -0.017 0.000 1.230 59 Y HN 0.739 nan 8.280 nan 0.000 0.469 60 A N 1.079 123.854 122.820 -0.075 0.000 2.386 60 A HA 0.067 4.387 4.320 0.000 0.000 0.246 60 A C 1.463 179.101 177.584 0.090 0.000 1.089 60 A CA 0.003 52.066 52.037 0.045 0.000 0.790 60 A CB 0.236 19.266 19.000 0.050 0.000 1.042 60 A HN 1.024 nan 8.150 nan 0.000 0.497 61 E N 0.451 120.686 120.200 0.059 0.000 2.085 61 E HA -0.242 4.108 4.350 0.000 0.000 0.194 61 E C 1.731 178.261 176.600 -0.116 0.000 0.994 61 E CA 1.797 58.199 56.400 0.004 0.000 0.801 61 E CB -0.101 29.608 29.700 0.014 0.000 0.743 61 E HN 0.701 nan 8.360 nan 0.000 0.453 62 K N -0.624 119.581 120.400 -0.326 0.000 2.209 62 K HA -0.122 4.198 4.320 0.000 0.000 0.204 62 K C 0.917 177.169 176.600 -0.580 0.000 1.048 62 K CA 1.303 57.243 56.287 -0.577 0.000 0.940 62 K CB -0.032 31.898 32.500 -0.949 0.000 0.729 62 K HN 0.204 nan 8.250 nan 0.000 0.451 63 F N 0.569 120.511 119.950 -0.013 0.000 2.678 63 F HA 0.277 4.804 4.527 0.000 0.000 0.305 63 F C 0.283 176.025 175.800 -0.097 0.000 1.090 63 F CA -0.834 57.129 58.000 -0.061 0.000 1.272 63 F CB 0.344 39.289 39.000 -0.092 0.000 1.060 63 F HN -0.326 nan 8.300 nan 0.000 0.576 64 R N 0.889 121.432 120.500 0.073 0.000 2.623 64 R HA 0.231 4.571 4.340 0.000 0.000 0.271 64 R C 1.232 177.538 176.300 0.010 0.000 1.043 64 R CA 0.763 56.904 56.100 0.068 0.000 1.083 64 R CB -0.015 30.343 30.300 0.097 0.000 0.974 64 R HN 0.421 nan 8.270 nan 0.000 0.436 65 G N 1.651 110.441 108.800 -0.016 0.000 2.305 65 G HA2 -0.333 3.627 3.960 0.000 0.000 0.287 65 G HA3 -0.333 3.627 3.960 0.000 0.000 0.287 65 G C 0.568 175.437 174.900 -0.052 0.000 1.036 65 G CA 1.037 46.120 45.100 -0.028 0.000 0.887 65 G HN 0.745 nan 8.290 nan 0.000 0.505 66 R N -2.247 118.193 120.500 -0.100 0.000 2.771 66 R HA 0.371 4.711 4.340 0.000 0.000 0.177 66 R C 0.306 176.514 176.300 -0.154 0.000 0.937 66 R CA 0.637 56.690 56.100 -0.079 0.000 1.536 66 R CB 0.531 30.831 30.300 -0.001 0.000 1.696 66 R HN 0.625 nan 8.270 nan 0.000 0.550 67 V N 0.993 120.735 119.914 -0.287 0.000 2.715 67 V HA 0.647 4.767 4.120 0.000 0.000 0.310 67 V C -1.328 174.382 176.094 -0.640 0.000 1.054 67 V CA -0.225 61.821 62.300 -0.422 0.000 0.928 67 V CB 2.113 33.676 31.823 -0.434 0.000 1.007 67 V HN 0.216 nan 8.190 nan 0.000 0.437 68 T N 7.414 121.703 114.554 -0.442 0.000 2.985 68 T HA 0.510 4.860 4.350 0.000 0.000 0.315 68 T C -0.548 174.052 174.700 -0.166 0.000 1.001 68 T CA -0.042 61.887 62.100 -0.284 0.000 1.016 68 T CB 0.609 69.383 68.868 -0.157 0.000 0.993 68 T HN 0.498 nan 8.240 nan 0.000 0.454 69 I N 4.374 124.962 120.570 0.030 0.000 2.297 69 I HA 0.327 4.497 4.170 0.000 0.000 0.291 69 I C 1.122 177.293 176.117 0.090 0.000 1.033 69 I CA -0.472 60.821 61.300 -0.011 0.000 1.253 69 I CB 0.899 38.947 38.000 0.079 0.000 1.396 69 I HN 0.617 nan 8.210 nan 0.000 0.476 70 T N 2.711 117.321 114.554 0.095 0.000 2.922 70 T HA 0.892 5.242 4.350 0.000 0.000 0.281 70 T C -0.359 174.521 174.700 0.300 0.000 1.005 70 T CA -1.009 61.192 62.100 0.169 0.000 0.982 70 T CB 2.265 71.203 68.868 0.116 0.000 1.158 70 T HN 0.672 nan 8.240 nan 0.000 0.566 71 A N 0.965 123.968 122.820 0.306 0.000 2.500 71 A HA 0.517 4.837 4.320 0.000 0.000 0.288 71 A C -1.360 176.445 177.584 0.369 0.000 1.045 71 A CA -0.765 51.509 52.037 0.394 0.000 0.830 71 A CB 1.178 20.354 19.000 0.294 0.000 1.337 71 A HN 0.772 nan 8.150 nan 0.000 0.400 72 D N 2.990 123.647 120.400 0.428 0.000 2.365 72 D HA 0.324 4.964 4.640 0.000 0.000 0.237 72 D C 1.599 178.094 176.300 0.325 0.000 1.190 72 D CA 0.777 54.961 54.000 0.307 0.000 0.867 72 D CB 1.088 42.061 40.800 0.288 0.000 1.050 72 D HN 0.552 nan 8.370 nan 0.000 0.491 73 T N -0.429 114.289 114.554 0.273 0.000 3.118 73 T HA -0.103 4.247 4.350 0.000 0.000 0.260 73 T C 1.647 176.451 174.700 0.173 0.000 1.139 73 T CA 0.872 63.144 62.100 0.285 0.000 1.085 73 T CB -0.079 68.872 68.868 0.139 0.000 0.934 73 T HN 0.260 nan 8.240 nan 0.000 0.518 74 S N 1.764 117.531 115.700 0.111 0.000 2.441 74 S HA -0.026 4.444 4.470 0.000 0.000 0.224 74 S C 2.027 176.639 174.600 0.019 0.000 1.043 74 S CA 0.695 58.928 58.200 0.056 0.000 0.948 74 S CB -0.731 62.495 63.200 0.044 0.000 0.810 74 S HN 0.661 nan 8.310 nan 0.000 0.504 75 T N -1.898 112.660 114.554 0.006 0.000 3.054 75 T HA 0.263 4.613 4.350 0.000 0.000 0.255 75 T C -0.424 174.160 174.700 -0.193 0.000 1.035 75 T CA 0.102 62.168 62.100 -0.057 0.000 0.941 75 T CB -0.373 68.485 68.868 -0.016 0.000 1.026 75 T HN 0.149 nan 8.240 nan 0.000 0.533 76 D N 1.237 121.469 120.400 -0.279 0.000 2.705 76 D HA -0.105 4.535 4.640 0.000 0.000 0.240 76 D C -0.733 174.915 176.300 -1.086 0.000 1.137 76 D CA 1.070 54.541 54.000 -0.881 0.000 0.677 76 D CB -1.762 38.662 40.800 -0.627 0.000 1.049 76 D HN 0.517 nan 8.370 nan 0.000 0.427 77 T N 0.035 114.167 114.554 -0.704 0.000 2.937 77 T HA 0.618 4.968 4.350 0.000 0.000 0.297 77 T C 0.598 175.125 174.700 -0.289 0.000 0.991 77 T CA -0.319 61.474 62.100 -0.511 0.000 0.990 77 T CB 1.951 70.570 68.868 -0.415 0.000 0.991 77 T HN 0.218 nan 8.240 nan 0.000 0.440 78 G N 1.961 110.691 108.800 -0.116 0.000 2.367 78 G HA2 0.630 4.590 3.960 0.000 0.000 0.314 78 G HA3 0.630 4.590 3.960 0.000 0.000 0.314 78 G C -1.386 173.549 174.900 0.059 0.000 1.130 78 G CA -0.341 44.892 45.100 0.222 0.000 0.864 78 G HN 0.558 nan 8.290 nan 0.000 0.486 79 Y N -0.252 120.202 120.300 0.258 0.000 2.650 79 Y HA 0.690 5.240 4.550 0.000 0.000 0.331 79 Y C -0.170 175.454 175.900 -0.460 0.000 1.082 79 Y CA -1.142 56.966 58.100 0.013 0.000 1.171 79 Y CB 2.563 41.003 38.460 -0.034 0.000 1.326 79 Y HN 0.465 nan 8.280 nan 0.000 0.513 80 L N 1.540 122.467 121.223 -0.493 0.000 2.573 80 L HA 0.388 4.728 4.340 0.000 0.000 0.260 80 L C -0.969 175.631 176.870 -0.450 0.000 0.997 80 L CA -0.247 54.118 54.840 -0.793 0.000 0.890 80 L CB 1.169 42.309 42.059 -1.533 0.000 1.179 80 L HN 0.722 nan 8.230 nan 0.000 0.439 81 E N 4.566 124.574 120.200 -0.320 0.000 2.277 81 E HA 0.763 5.113 4.350 0.000 0.000 0.274 81 E C -1.513 174.928 176.600 -0.265 0.000 1.022 81 E CA -0.483 55.770 56.400 -0.246 0.000 0.853 81 E CB 1.087 30.678 29.700 -0.182 0.000 1.086 81 E HN 0.696 nan 8.360 nan 0.000 0.397 82 L N 2.378 123.607 121.223 0.010 0.000 2.710 82 L HA 0.561 4.901 4.340 0.000 0.000 0.260 82 L C -0.785 176.110 176.870 0.042 0.000 0.993 82 L CA -0.883 53.975 54.840 0.029 0.000 0.877 82 L CB 2.335 44.407 42.059 0.022 0.000 1.461 82 L HN 0.625 nan 8.230 nan 0.000 0.413 83 R N -0.607 119.931 120.500 0.063 0.000 2.799 83 R HA 0.369 4.709 4.340 0.000 0.000 0.270 83 R C 0.251 176.594 176.300 0.072 0.000 1.010 83 R CA -0.669 55.466 56.100 0.059 0.000 0.916 83 R CB 1.787 32.124 30.300 0.061 0.000 1.228 83 R HN 0.575 nan 8.270 nan 0.000 0.469 84 S N 0.452 116.186 115.700 0.056 0.000 2.399 84 S HA -0.146 4.324 4.470 0.000 0.000 0.231 84 S C 0.809 175.457 174.600 0.080 0.000 1.022 84 S CA 1.792 60.028 58.200 0.060 0.000 0.983 84 S CB 0.027 63.246 63.200 0.031 0.000 0.803 84 S HN 0.566 nan 8.310 nan 0.000 0.480 85 E N 0.902 121.149 120.200 0.079 0.000 2.482 85 E HA 0.050 4.400 4.350 0.000 0.000 0.196 85 E C 0.696 177.371 176.600 0.124 0.000 1.047 85 E CA 0.494 56.949 56.400 0.091 0.000 0.869 85 E CB -0.084 29.663 29.700 0.078 0.000 0.836 85 E HN 0.440 nan 8.360 nan 0.000 0.520 86 D N 0.018 120.503 120.400 0.142 0.000 2.325 86 D HA 0.009 4.649 4.640 0.000 0.000 0.225 86 D C -0.341 176.088 176.300 0.215 0.000 1.096 86 D CA 0.279 54.396 54.000 0.194 0.000 0.844 86 D CB 0.151 41.064 40.800 0.190 0.000 0.925 86 D HN -0.049 nan 8.370 nan 0.000 0.513 87 T N 1.305 115.960 114.554 0.169 0.000 2.743 87 T HA 0.566 4.916 4.350 0.000 0.000 0.290 87 T C 0.171 174.948 174.700 0.129 0.000 0.908 87 T CA -0.163 62.043 62.100 0.175 0.000 1.092 87 T CB 0.731 69.704 68.868 0.175 0.000 0.882 87 T HN 0.107 nan 8.240 nan 0.000 0.531 88 A N 3.220 126.112 122.820 0.120 0.000 2.536 88 A HA 0.742 5.062 4.320 0.000 0.000 0.293 88 A C -1.134 176.391 177.584 -0.097 0.000 1.119 88 A CA -0.781 51.223 52.037 -0.055 0.000 0.654 88 A CB 0.919 19.778 19.000 -0.235 0.000 1.291 88 A HN 0.507 nan 8.150 nan 0.000 0.439 89 V N 0.577 120.360 119.914 -0.218 0.000 2.439 89 V HA 0.467 4.587 4.120 0.000 0.000 0.282 89 V C -1.306 174.506 176.094 -0.470 0.000 1.039 89 V CA -0.126 62.023 62.300 -0.251 0.000 0.913 89 V CB 0.666 32.314 31.823 -0.292 0.000 0.983 89 V HN 0.634 nan 8.190 nan 0.000 0.460 90 Y N 4.169 124.320 120.300 -0.248 0.000 2.334 90 Y HA 0.597 5.147 4.550 0.000 0.000 0.336 90 Y C -0.116 175.699 175.900 -0.142 0.000 0.960 90 Y CA -0.593 57.456 58.100 -0.085 0.000 1.164 90 Y CB 0.957 39.471 38.460 0.090 0.000 1.155 90 Y HN 0.541 nan 8.280 nan 0.000 0.478 91 Y N 0.985 121.459 120.300 0.290 0.000 2.496 91 Y HA 0.552 5.102 4.550 0.000 0.000 0.325 91 Y C 0.317 176.122 175.900 -0.158 0.000 1.271 91 Y CA -1.114 57.092 58.100 0.177 0.000 1.368 91 Y CB 1.236 39.959 38.460 0.438 0.000 1.415 91 Y HN 0.605 nan 8.280 nan 0.000 0.527 92 c N 0.283 118.745 118.600 -0.229 0.000 3.123 92 c HA 0.890 5.460 4.570 0.000 0.000 0.284 92 c C 0.044 173.755 174.090 -0.632 0.000 1.076 92 c CA -1.160 54.672 56.329 -0.828 0.000 1.416 92 c CB -1.223 40.478 42.510 -1.349 0.000 1.841 92 c HN 0.928 nan 8.230 nan 0.000 0.501 93 A N 2.538 124.832 122.820 -0.876 0.000 2.280 93 A HA 0.940 5.260 4.320 0.000 0.000 0.268 93 A C 0.475 177.719 177.584 -0.567 0.000 1.111 93 A CA 0.406 51.770 52.037 -1.122 0.000 0.814 93 A CB 0.439 18.200 19.000 -2.065 0.000 1.093 93 A HN 2.430 nan 8.150 nan 0.000 0.498 94 A N -0.899 121.691 122.820 -0.383 0.000 2.588 94 A HA 0.653 4.973 4.320 0.000 0.000 0.290 94 A C -1.467 176.093 177.584 -0.041 0.000 1.136 94 A CA -0.246 51.726 52.037 -0.108 0.000 0.681 94 A CB 1.313 20.177 19.000 -0.227 0.000 1.282 94 A HN 0.649 nan 8.150 nan 0.000 0.421 95 D N -0.097 120.268 120.400 -0.059 0.000 2.772 95 D HA 0.395 5.035 4.640 0.000 0.000 0.326 95 D C -2.179 173.896 176.300 -0.376 0.000 1.207 95 D CA -1.184 52.802 54.000 -0.023 0.000 0.777 95 D CB 0.868 41.828 40.800 0.267 0.000 1.169 95 D HN 0.073 nan 8.370 nan 0.000 0.506 96 P HA 0.017 nan 4.420 nan 0.000 0.222 96 P C 0.696 177.269 177.300 -1.212 0.000 1.147 96 P CA 0.719 62.866 63.100 -1.588 0.000 0.790 96 P CB 0.185 30.870 31.700 -1.692 0.000 0.780 97 W N -0.536 120.611 121.300 -0.256 0.000 2.771 97 W HA 0.249 4.909 4.660 0.000 0.000 0.412 97 W C -0.206 176.339 176.519 0.043 0.000 0.965 97 W CA -0.157 57.154 57.345 -0.056 0.000 2.045 97 W CB -0.384 29.048 29.460 -0.047 0.000 1.176 97 W HN 0.091 nan 8.180 nan 0.000 0.634 98 E N 0.503 120.839 120.200 0.226 0.000 2.252 98 E HA -0.242 4.108 4.350 0.000 0.000 0.218 98 E C 0.862 177.561 176.600 0.165 0.000 1.253 98 E CA 0.228 56.767 56.400 0.232 0.000 0.705 98 E CB -1.502 28.346 29.700 0.247 0.000 1.172 98 E HN 0.326 nan 8.360 nan 0.000 0.369 99 L N -0.813 120.493 121.223 0.139 0.000 2.228 99 L HA 0.138 4.478 4.340 0.000 0.000 0.196 99 L C 1.077 177.960 176.870 0.021 0.000 1.162 99 L CA 0.221 55.107 54.840 0.077 0.000 0.801 99 L CB -0.159 41.943 42.059 0.072 0.000 0.983 99 L HN 0.099 nan 8.230 nan 0.000 0.471 100 F N 2.303 122.118 119.950 -0.224 0.000 2.556 100 F HA 0.032 4.559 4.527 0.000 0.000 0.344 100 F C 1.273 177.051 175.800 -0.036 0.000 1.255 100 F CA -0.483 57.345 58.000 -0.287 0.000 1.091 100 F CB -1.297 37.411 39.000 -0.487 0.000 1.325 100 F HN 0.111 nan 8.300 nan 0.000 0.627 101 N N 1.673 120.463 118.700 0.149 0.000 2.124 101 N HA -0.092 4.648 4.740 0.000 0.000 0.188 101 N C 0.472 176.143 175.510 0.268 0.000 1.045 101 N CA 1.057 54.231 53.050 0.208 0.000 0.846 101 N CB 0.147 38.769 38.487 0.225 0.000 1.020 101 N HN 0.272 nan 8.380 nan 0.000 0.432 102 V N -2.474 117.520 119.914 0.134 0.000 3.134 102 V HA 0.651 4.771 4.120 0.000 0.000 0.313 102 V C -0.521 175.602 176.094 0.048 0.000 1.069 102 V CA -0.707 61.693 62.300 0.167 0.000 1.048 102 V CB 1.392 33.256 31.823 0.068 0.000 1.119 102 V HN 0.204 nan 8.190 nan 0.000 0.461 103 W N 0.115 121.408 121.300 -0.011 0.000 3.179 103 W HA 0.825 5.485 4.660 0.000 0.000 0.372 103 W C 0.246 176.757 176.519 -0.013 0.000 1.137 103 W CA 0.061 57.382 57.345 -0.040 0.000 1.100 103 W CB 1.342 30.753 29.460 -0.082 0.000 1.503 103 W HN 0.969 nan 8.180 nan 0.000 0.601 104 G N 0.085 109.087 108.800 0.337 0.000 2.600 104 G HA2 0.387 4.348 3.960 0.000 0.000 0.303 104 G HA3 0.387 4.348 3.960 0.000 0.000 0.303 104 G C 0.072 175.160 174.900 0.313 0.000 1.253 104 G CA -0.464 44.770 45.100 0.224 0.000 0.974 104 G HN 0.395 nan 8.290 nan 0.000 0.483 105 Q N 0.013 119.932 119.800 0.197 0.000 2.437 105 Q HA 0.206 4.546 4.340 0.000 0.000 0.210 105 Q C 0.877 177.005 176.000 0.213 0.000 0.972 105 Q CA 1.124 57.036 55.803 0.182 0.000 0.903 105 Q CB -0.407 28.388 28.738 0.095 0.000 0.967 105 Q HN 1.978 nan 8.270 nan 0.000 0.486 106 G N 0.137 109.051 108.800 0.191 0.000 2.705 106 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 106 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 106 G C -0.868 173.992 174.900 -0.067 0.000 1.285 106 G CA -0.177 44.850 45.100 -0.122 0.000 0.800 106 G HN 0.246 nan 8.290 nan 0.000 0.611 107 T N 1.943 116.459 114.554 -0.064 0.000 2.840 107 T HA 0.500 4.850 4.350 0.000 0.000 0.287 107 T C -0.113 174.628 174.700 0.069 0.000 0.991 107 T CA -0.472 61.647 62.100 0.033 0.000 0.964 107 T CB 1.579 70.503 68.868 0.093 0.000 0.954 107 T HN 1.040 nan 8.240 nan 0.000 0.438 108 L N 5.778 127.020 121.223 0.032 0.000 2.278 108 L HA 0.588 4.928 4.340 0.000 0.000 0.287 108 L C -0.800 176.114 176.870 0.073 0.000 1.072 108 L CA -0.089 54.779 54.840 0.046 0.000 0.819 108 L CB 0.349 42.402 42.059 -0.011 0.000 1.176 108 L HN 0.425 nan 8.230 nan 0.000 0.435 109 V N 4.345 124.352 119.914 0.155 0.000 2.495 109 V HA 0.564 4.684 4.120 0.000 0.000 0.298 109 V C 0.008 176.186 176.094 0.141 0.000 1.031 109 V CA -0.511 61.861 62.300 0.121 0.000 0.871 109 V CB 1.717 33.594 31.823 0.089 0.000 0.988 109 V HN 0.843 nan 8.190 nan 0.000 0.432 110 S N 3.257 119.022 115.700 0.109 0.000 2.498 110 S HA 0.583 5.053 4.470 0.000 0.000 0.317 110 S C -0.428 174.305 174.600 0.222 0.000 1.090 110 S CA -0.510 57.792 58.200 0.170 0.000 1.089 110 S CB 1.679 64.940 63.200 0.102 0.000 0.997 110 S HN 0.466 nan 8.310 nan 0.000 0.470 111 V N 3.244 123.286 119.914 0.214 0.000 2.311 111 V HA 0.711 4.831 4.120 0.000 0.000 0.275 111 V C 0.029 176.216 176.094 0.154 0.000 1.022 111 V CA -0.244 62.155 62.300 0.165 0.000 0.830 111 V CB 0.815 32.708 31.823 0.116 0.000 1.012 111 V HN 0.805 nan 8.190 nan 0.000 0.452 112 S N 2.597 118.377 115.700 0.133 0.000 2.535 112 S HA 0.319 4.789 4.470 0.000 0.000 0.272 112 S C 0.733 175.278 174.600 -0.092 0.000 1.149 112 S CA 0.009 58.197 58.200 -0.020 0.000 0.888 112 S CB 2.250 65.357 63.200 -0.156 0.000 1.110 112 S HN 0.622 nan 8.310 nan 0.000 0.463 113 S N 2.445 118.075 115.700 -0.117 0.000 2.481 113 S HA 0.254 4.724 4.470 0.000 0.000 0.231 113 S C 0.954 175.462 174.600 -0.154 0.000 0.996 113 S CA 0.829 58.969 58.200 -0.100 0.000 0.942 113 S CB -0.541 62.612 63.200 -0.077 0.000 0.768 113 S HN 0.965 nan 8.310 nan 0.000 0.520 114 A N 0.753 123.398 122.820 -0.291 0.000 2.366 114 A HA 0.580 4.900 4.320 0.000 0.000 0.249 114 A C 0.419 177.805 177.584 -0.331 0.000 1.084 114 A CA -0.205 51.618 52.037 -0.356 0.000 0.794 114 A CB 0.402 19.084 19.000 -0.530 0.000 1.034 114 A HN 0.361 nan 8.150 nan 0.000 0.491 115 S N -0.971 114.630 115.700 -0.165 0.000 2.722 115 S HA 0.548 5.018 4.470 0.000 0.000 0.292 115 S C 0.282 174.990 174.600 0.181 0.000 1.135 115 S CA -0.429 57.782 58.200 0.018 0.000 1.003 115 S CB 0.652 63.871 63.200 0.031 0.000 1.067 115 S HN 0.787 nan 8.310 nan 0.000 0.546 116 T N 3.761 118.494 114.554 0.298 0.000 2.902 116 T HA 0.258 4.608 4.350 0.000 0.000 0.301 116 T C -0.180 174.653 174.700 0.222 0.000 1.012 116 T CA 0.234 62.548 62.100 0.356 0.000 1.151 116 T CB 0.132 69.150 68.868 0.251 0.000 0.946 116 T HN 0.351 nan 8.240 nan 0.000 0.542 117 K N 1.304 121.836 120.400 0.220 0.000 2.546 117 K HA 0.475 4.795 4.320 0.000 0.000 0.264 117 K C -0.243 176.349 176.600 -0.013 0.000 0.937 117 K CA -0.621 55.728 56.287 0.103 0.000 0.833 117 K CB 2.284 34.846 32.500 0.103 0.000 1.378 117 K HN 0.763 nan 8.250 nan 0.000 0.432 118 G N 3.071 111.832 108.800 -0.066 0.000 2.444 118 G HA2 0.419 4.379 3.960 0.000 0.000 0.268 118 G HA3 0.419 4.379 3.960 0.000 0.000 0.268 118 G C -2.406 172.434 174.900 -0.101 0.000 1.203 118 G CA -0.857 44.130 45.100 -0.188 0.000 0.835 118 G HN 0.306 nan 8.290 nan 0.000 0.543 119 P HA 0.300 nan 4.420 nan 0.000 0.276 119 P C -0.570 176.676 177.300 -0.090 0.000 1.252 119 P CA -0.429 62.639 63.100 -0.052 0.000 0.802 119 P CB 1.488 33.052 31.700 -0.225 0.000 1.035 120 S N 0.010 115.664 115.700 -0.076 0.000 2.482 120 S HA 0.479 4.949 4.470 0.000 0.000 0.303 120 S C -0.267 174.032 174.600 -0.501 0.000 1.091 120 S CA -0.629 57.412 58.200 -0.265 0.000 1.057 120 S CB 1.153 64.259 63.200 -0.157 0.000 1.031 120 S HN 0.185 nan 8.310 nan 0.000 0.485 121 V N 3.473 122.974 119.914 -0.689 0.000 2.581 121 V HA 0.655 4.775 4.120 0.000 0.000 0.303 121 V C -1.202 174.364 176.094 -0.881 0.000 1.041 121 V CA -0.610 61.341 62.300 -0.581 0.000 0.907 121 V CB 0.942 32.583 31.823 -0.304 0.000 0.994 121 V HN 0.804 nan 8.190 nan 0.000 0.442 122 F N 3.582 123.538 119.950 0.010 0.000 2.561 122 F HA 0.613 5.141 4.527 0.000 0.000 0.313 122 F C -2.546 173.271 175.800 0.029 0.000 1.126 122 F CA -2.515 55.496 58.000 0.019 0.000 0.918 122 F CB 1.831 40.846 39.000 0.026 0.000 1.199 122 F HN 0.290 nan 8.300 nan 0.000 0.444 123 P HA 0.339 nan 4.420 nan 0.000 0.274 123 P C -0.611 176.779 177.300 0.151 0.000 1.231 123 P CA -0.280 62.907 63.100 0.144 0.000 0.790 123 P CB 0.840 32.611 31.700 0.118 0.000 0.951 124 L N 0.964 122.274 121.223 0.145 0.000 2.637 124 L HA 0.478 4.818 4.340 0.000 0.000 0.241 124 L C 0.290 177.220 176.870 0.101 0.000 1.398 124 L CA -0.651 54.259 54.840 0.116 0.000 0.895 124 L CB 0.497 42.626 42.059 0.116 0.000 1.183 124 L HN 0.345 nan 8.230 nan 0.000 0.497 125 A N 1.389 124.265 122.820 0.094 0.000 2.371 125 A HA 0.684 5.004 4.320 0.000 0.000 0.257 125 A C -2.274 175.344 177.584 0.058 0.000 1.089 125 A CA -0.989 51.098 52.037 0.083 0.000 0.794 125 A CB -0.135 18.920 19.000 0.091 0.000 1.029 125 A HN 0.264 nan 8.150 nan 0.000 0.488 126 P HA 0.216 nan 4.420 nan 0.000 0.281 126 P C -0.186 177.136 177.300 0.036 0.000 1.286 126 P CA 0.054 63.174 63.100 0.033 0.000 0.772 126 P CB 1.171 32.885 31.700 0.024 0.000 0.862 127 S N 2.893 118.611 115.700 0.030 0.000 3.149 127 S HA 0.127 4.597 4.470 0.000 0.000 0.228 127 S C 0.803 175.417 174.600 0.023 0.000 1.393 127 S CA 0.051 58.268 58.200 0.028 0.000 1.224 127 S CB -1.419 61.796 63.200 0.025 0.000 1.112 127 S HN 0.489 nan 8.310 nan 0.000 0.502 128 S N 0.718 116.433 115.700 0.024 0.000 3.521 128 S HA -0.169 4.301 4.470 0.000 0.000 0.328 128 S C 1.090 175.699 174.600 0.015 0.000 1.165 128 S CA 1.669 59.882 58.200 0.020 0.000 0.941 128 S CB -0.810 62.402 63.200 0.020 0.000 0.951 128 S HN 0.739 nan 8.310 nan 0.000 0.539 129 K N -0.240 120.169 120.400 0.014 0.000 2.567 129 K HA 0.281 4.601 4.320 0.000 0.000 0.199 129 K C 1.817 178.422 176.600 0.008 0.000 1.412 129 K CA 0.841 57.134 56.287 0.010 0.000 1.020 129 K CB -0.479 32.026 32.500 0.009 0.000 1.487 129 K HN 0.239 nan 8.250 nan 0.000 0.531 130 S N 1.647 117.353 115.700 0.009 0.000 2.442 130 S HA -0.066 4.404 4.470 0.000 0.000 0.236 130 S C 0.699 175.301 174.600 0.003 0.000 1.007 130 S CA 1.356 59.559 58.200 0.006 0.000 0.965 130 S CB -0.562 62.642 63.200 0.007 0.000 0.773 130 S HN 0.545 nan 8.310 nan 0.000 0.504 131 T N 0.066 114.623 114.554 0.006 0.000 2.870 131 T HA 0.283 4.633 4.350 0.000 0.000 0.300 131 T C 0.885 175.588 174.700 0.004 0.000 0.989 131 T CA -0.184 61.919 62.100 0.005 0.000 1.139 131 T CB 1.348 70.222 68.868 0.010 0.000 0.920 131 T HN 0.061 nan 8.240 nan 0.000 0.537 132 S N 2.317 118.018 115.700 0.002 0.000 2.496 132 S HA 0.333 4.803 4.470 0.000 0.000 0.224 132 S C 1.907 176.509 174.600 0.003 0.000 0.996 132 S CA 0.324 58.525 58.200 0.002 0.000 0.927 132 S CB -0.235 62.965 63.200 -0.000 0.000 0.774 132 S HN 1.351 nan 8.310 nan 0.000 0.524 133 G N -0.048 108.755 108.800 0.005 0.000 2.255 133 G HA2 -0.106 3.854 3.960 0.000 0.000 0.196 133 G HA3 -0.106 3.854 3.960 0.000 0.000 0.196 133 G C 0.619 175.523 174.900 0.007 0.000 0.998 133 G CA 0.160 45.264 45.100 0.007 0.000 0.656 133 G HN 0.635 nan 8.290 nan 0.000 0.490 134 G N -1.142 107.661 108.800 0.005 0.000 2.687 134 G HA2 0.438 4.398 3.960 0.000 0.000 0.201 134 G HA3 0.438 4.398 3.960 0.000 0.000 0.201 134 G C 0.154 175.056 174.900 0.003 0.000 1.211 134 G CA 1.232 46.335 45.100 0.005 0.000 0.637 134 G HN 0.875 nan 8.290 nan 0.000 0.900 135 T N 1.515 116.069 114.554 -0.001 0.000 2.864 135 T HA 0.709 5.059 4.350 0.000 0.000 0.299 135 T C -0.099 174.593 174.700 -0.012 0.000 1.011 135 T CA -0.094 62.002 62.100 -0.007 0.000 0.975 135 T CB 1.765 70.627 68.868 -0.010 0.000 0.962 135 T HN 0.462 nan 8.240 nan 0.000 0.448 136 A N 2.651 125.461 122.820 -0.017 0.000 2.252 136 A HA 0.955 5.275 4.320 0.000 0.000 0.305 136 A C 0.013 177.567 177.584 -0.051 0.000 1.097 136 A CA -0.769 51.254 52.037 -0.023 0.000 0.849 136 A CB 0.572 19.565 19.000 -0.011 0.000 1.142 136 A HN 1.082 nan 8.150 nan 0.000 0.499 137 A N 0.366 123.157 122.820 -0.048 0.000 2.398 137 A HA 0.698 5.018 4.320 0.000 0.000 0.301 137 A C -0.729 176.820 177.584 -0.058 0.000 1.041 137 A CA -0.313 51.684 52.037 -0.066 0.000 0.711 137 A CB 0.744 19.724 19.000 -0.033 0.000 1.240 137 A HN 2.033 nan 8.150 nan 0.000 0.420 138 L N 0.171 121.334 121.223 -0.101 0.000 2.568 138 L HA 1.066 5.406 4.340 0.000 0.000 0.257 138 L C -0.159 176.710 176.870 -0.001 0.000 1.024 138 L CA -0.318 54.501 54.840 -0.035 0.000 0.854 138 L CB 1.796 43.831 42.059 -0.040 0.000 1.460 138 L HN 1.329 nan 8.230 nan 0.000 0.409 139 G N -0.387 108.531 108.800 0.197 0.000 2.578 139 G HA2 0.594 4.554 3.960 0.000 0.000 0.302 139 G HA3 0.594 4.554 3.960 0.000 0.000 0.302 139 G C -1.686 173.465 174.900 0.418 0.000 1.243 139 G CA -0.179 45.193 45.100 0.453 0.000 0.843 139 G HN 0.862 nan 8.290 nan 0.000 0.486 140 c N -1.410 117.407 118.600 0.362 0.000 3.028 140 c HA 0.905 5.475 4.570 0.000 0.000 0.338 140 c C -1.169 173.024 174.090 0.173 0.000 1.366 140 c CA -0.476 55.960 56.329 0.177 0.000 1.610 140 c CB 1.490 44.005 42.510 0.007 0.000 2.063 140 c HN 0.875 nan 8.230 nan 0.000 0.463 141 L N 1.325 122.635 121.223 0.145 0.000 2.568 141 L HA 0.550 4.890 4.340 0.000 0.000 0.262 141 L C -1.089 175.880 176.870 0.165 0.000 0.980 141 L CA 0.101 55.047 54.840 0.177 0.000 0.882 141 L CB 1.094 43.283 42.059 0.217 0.000 1.198 141 L HN 0.472 nan 8.230 nan 0.000 0.425 142 V N 4.738 124.727 119.914 0.124 0.000 2.356 142 V HA 0.364 4.484 4.120 0.000 0.000 0.258 142 V C 0.386 176.621 176.094 0.235 0.000 1.065 142 V CA -0.284 62.069 62.300 0.087 0.000 0.935 142 V CB 0.596 32.402 31.823 -0.029 0.000 1.061 142 V HN 0.713 nan 8.190 nan 0.000 0.484 143 K N 3.282 123.842 120.400 0.267 0.000 2.207 143 K HA 0.404 4.724 4.320 0.000 0.000 0.255 143 K C -0.875 175.921 176.600 0.327 0.000 0.941 143 K CA -0.625 55.851 56.287 0.316 0.000 0.825 143 K CB 1.003 33.692 32.500 0.314 0.000 1.119 143 K HN 0.641 nan 8.250 nan 0.000 0.430 144 D N 2.211 122.784 120.400 0.288 0.000 4.201 144 D HA -0.229 4.411 4.640 0.000 0.000 0.238 144 D C -1.417 175.061 176.300 0.297 0.000 1.070 144 D CA 1.532 55.657 54.000 0.209 0.000 1.208 144 D CB -0.844 40.046 40.800 0.150 0.000 0.825 144 D HN 0.562 nan 8.370 nan 0.000 0.404 145 Y N -0.442 119.957 120.300 0.164 0.000 2.689 145 Y HA 0.786 5.336 4.550 0.000 0.000 0.333 145 Y C -1.737 174.391 175.900 0.381 0.000 1.208 145 Y CA -1.614 56.564 58.100 0.130 0.000 1.055 145 Y CB 1.332 39.783 38.460 -0.015 0.000 1.304 145 Y HN 0.110 nan 8.280 nan 0.000 0.455 146 F N 1.818 121.896 119.950 0.214 0.000 2.669 146 F HA 0.700 5.227 4.527 0.000 0.000 0.315 146 F C -3.093 172.940 175.800 0.389 0.000 1.109 146 F CA -1.823 56.335 58.000 0.262 0.000 1.028 146 F CB 2.285 41.368 39.000 0.138 0.000 1.287 146 F HN 0.397 nan 8.300 nan 0.000 0.452 147 P HA 0.348 nan 4.420 nan 0.000 0.348 147 P C -0.912 176.267 177.300 -0.201 0.000 1.286 147 P CA -0.265 62.367 63.100 -0.779 0.000 0.781 147 P CB 0.894 31.884 31.700 -1.183 0.000 1.688 148 E N -0.282 119.666 120.200 -0.420 0.000 2.342 148 E HA 0.308 4.658 4.350 0.000 0.000 0.257 148 E C -1.940 174.517 176.600 -0.239 0.000 1.150 148 E CA -1.111 55.098 56.400 -0.318 0.000 0.926 148 E CB -0.646 28.781 29.700 -0.455 0.000 1.074 148 E HN 0.313 nan 8.360 nan 0.000 0.449 149 P HA 0.404 nan 4.420 nan 0.000 0.325 149 P C -1.089 176.134 177.300 -0.128 0.000 1.298 149 P CA -0.672 62.346 63.100 -0.137 0.000 0.771 149 P CB 0.853 32.490 31.700 -0.106 0.000 1.389 150 V N -1.034 118.829 119.914 -0.085 0.000 2.882 150 V HA 0.473 4.593 4.120 0.000 0.000 0.295 150 V C -1.203 174.844 176.094 -0.078 0.000 1.273 150 V CA -0.300 61.931 62.300 -0.114 0.000 0.949 150 V CB 1.522 33.227 31.823 -0.196 0.000 1.071 150 V HN 0.831 nan 8.190 nan 0.000 0.432 151 T N 3.588 118.097 114.554 -0.076 0.000 2.907 151 T HA 0.840 5.190 4.350 0.000 0.000 0.284 151 T C -0.715 173.953 174.700 -0.054 0.000 1.004 151 T CA -0.672 61.399 62.100 -0.049 0.000 1.063 151 T CB 1.655 70.498 68.868 -0.042 0.000 0.992 151 T HN 0.902 nan 8.240 nan 0.000 0.483 152 V N 3.012 122.911 119.914 -0.025 0.000 2.525 152 V HA 0.676 4.796 4.120 0.000 0.000 0.299 152 V C 0.048 176.146 176.094 0.007 0.000 1.034 152 V CA -0.756 61.520 62.300 -0.039 0.000 0.863 152 V CB 1.537 33.357 31.823 -0.006 0.000 0.999 152 V HN 1.295 nan 8.190 nan 0.000 0.423 153 S N 2.845 118.517 115.700 -0.047 0.000 2.671 153 S HA 0.838 5.308 4.470 0.000 0.000 0.299 153 S C -1.707 172.870 174.600 -0.039 0.000 1.116 153 S CA -0.792 57.435 58.200 0.045 0.000 0.912 153 S CB 2.025 65.244 63.200 0.032 0.000 1.130 153 S HN 0.500 nan 8.310 nan 0.000 0.501 154 W N 1.060 122.368 121.300 0.015 0.000 2.538 154 W HA 0.537 5.197 4.660 0.000 0.000 0.322 154 W C -0.239 176.308 176.519 0.046 0.000 1.028 154 W CA -0.271 57.098 57.345 0.039 0.000 1.228 154 W CB 0.764 30.253 29.460 0.048 0.000 1.356 154 W HN 0.847 nan 8.180 nan 0.000 0.452 155 N N 1.938 120.756 118.700 0.197 0.000 2.754 155 N HA -0.234 4.506 4.740 0.000 0.000 0.248 155 N C 0.245 175.803 175.510 0.080 0.000 1.093 155 N CA 1.584 54.715 53.050 0.135 0.000 0.699 155 N CB -1.763 36.831 38.487 0.179 0.000 1.016 155 N HN 0.504 nan 8.380 nan 0.000 0.552 156 S N -2.938 112.790 115.700 0.046 0.000 3.521 156 S HA -0.147 4.323 4.470 0.000 0.000 0.328 156 S C 1.379 176.002 174.600 0.038 0.000 1.165 156 S CA 1.850 60.065 58.200 0.025 0.000 0.941 156 S CB -1.505 61.702 63.200 0.012 0.000 0.951 156 S HN 1.708 nan 8.310 nan 0.000 0.539 157 G N -0.512 108.328 108.800 0.066 0.000 2.213 157 G HA2 -0.081 3.879 3.960 0.000 0.000 0.226 157 G HA3 -0.081 3.879 3.960 0.000 0.000 0.226 157 G C 0.947 175.886 174.900 0.064 0.000 0.992 157 G CA 0.905 46.042 45.100 0.061 0.000 0.632 157 G HN 1.630 nan 8.290 nan 0.000 0.511 158 A N -0.669 122.194 122.820 0.071 0.000 1.940 158 A HA 0.390 4.710 4.320 0.000 0.000 0.219 158 A C 1.328 178.958 177.584 0.075 0.000 1.176 158 A CA 1.933 54.008 52.037 0.063 0.000 0.631 158 A CB -0.069 18.968 19.000 0.062 0.000 0.814 158 A HN 1.363 nan 8.150 nan 0.000 0.446 159 L N 0.771 122.064 121.223 0.117 0.000 2.295 159 L HA 0.479 4.819 4.340 0.000 0.000 0.281 159 L C 0.655 177.570 176.870 0.076 0.000 1.018 159 L CA 0.854 55.756 54.840 0.102 0.000 0.841 159 L CB 1.377 43.531 42.059 0.159 0.000 1.218 159 L HN 0.232 nan 8.230 nan 0.000 0.424 160 T N -1.222 113.344 114.554 0.020 0.000 3.058 160 T HA 0.204 4.554 4.350 0.000 0.000 0.278 160 T C 0.541 175.205 174.700 -0.060 0.000 0.974 160 T CA 0.038 62.134 62.100 -0.007 0.000 0.893 160 T CB -0.009 68.861 68.868 0.004 0.000 1.138 160 T HN 0.430 nan 8.240 nan 0.000 0.529 161 S N 1.424 117.084 115.700 -0.067 0.000 2.404 161 S HA 0.529 4.999 4.470 0.000 0.000 0.309 161 S C 1.180 175.700 174.600 -0.132 0.000 1.076 161 S CA 0.418 58.566 58.200 -0.087 0.000 1.095 161 S CB -0.471 62.696 63.200 -0.054 0.000 0.972 161 S HN 1.268 nan 8.310 nan 0.000 0.484 162 G N 3.258 111.948 108.800 -0.183 0.000 2.248 162 G HA2 -0.180 3.780 3.960 0.000 0.000 0.252 162 G HA3 -0.180 3.780 3.960 0.000 0.000 0.252 162 G C -0.225 174.496 174.900 -0.297 0.000 1.085 162 G CA 0.008 44.969 45.100 -0.231 0.000 0.845 162 G HN 1.006 nan 8.290 nan 0.000 0.494 163 V N 2.619 122.328 119.914 -0.341 0.000 2.239 163 V HA 0.277 4.397 4.120 0.000 0.000 0.267 163 V C 0.451 176.377 176.094 -0.280 0.000 1.056 163 V CA -1.135 60.978 62.300 -0.310 0.000 0.830 163 V CB 0.534 32.218 31.823 -0.231 0.000 1.090 163 V HN 0.421 nan 8.190 nan 0.000 0.459 164 H N 2.819 121.785 119.070 -0.174 0.000 2.944 164 H HA 0.203 4.759 4.556 0.000 0.000 0.278 164 H C 0.161 175.356 175.328 -0.221 0.000 1.083 164 H CA 0.058 55.931 56.048 -0.291 0.000 1.479 164 H CB 0.879 30.369 29.762 -0.455 0.000 1.486 164 H HN 0.432 nan 8.280 nan 0.000 0.493 165 T N 6.371 120.872 114.554 -0.089 0.000 3.029 165 T HA 0.173 4.523 4.350 0.000 0.000 0.346 165 T C 0.390 175.101 174.700 0.019 0.000 1.211 165 T CA -0.585 61.549 62.100 0.057 0.000 1.009 165 T CB -0.525 68.398 68.868 0.093 0.000 1.084 165 T HN 0.208 nan 8.240 nan 0.000 0.536 166 F N 3.252 123.280 119.950 0.131 0.000 2.553 166 F HA 0.289 4.816 4.527 0.000 0.000 0.356 166 F C -1.495 174.368 175.800 0.104 0.000 1.142 166 F CA -2.026 56.039 58.000 0.109 0.000 1.322 166 F CB -0.314 38.744 39.000 0.096 0.000 1.126 166 F HN 0.302 nan 8.300 nan 0.000 0.599 167 P HA 0.179 nan 4.420 nan 0.000 0.269 167 P C -0.727 176.705 177.300 0.221 0.000 1.215 167 P CA -0.285 62.933 63.100 0.196 0.000 0.780 167 P CB 0.489 32.286 31.700 0.161 0.000 0.898 168 A N 1.994 124.939 122.820 0.210 0.000 2.310 168 A HA 0.521 4.841 4.320 0.000 0.000 0.260 168 A C -0.049 177.684 177.584 0.248 0.000 1.112 168 A CA -0.115 52.077 52.037 0.258 0.000 0.804 168 A CB 0.011 19.193 19.000 0.304 0.000 1.081 168 A HN 0.469 nan 8.150 nan 0.000 0.499 169 V N -1.550 118.515 119.914 0.250 0.000 2.789 169 V HA 0.621 4.741 4.120 0.000 0.000 0.311 169 V C -0.392 175.774 176.094 0.120 0.000 1.073 169 V CA -0.803 61.602 62.300 0.174 0.000 0.921 169 V CB 1.387 33.273 31.823 0.106 0.000 1.009 169 V HN 0.918 nan 8.190 nan 0.000 0.426 170 L N 3.833 125.069 121.223 0.022 0.000 2.342 170 L HA 0.381 4.721 4.340 0.000 0.000 0.285 170 L C 0.745 177.547 176.870 -0.114 0.000 1.095 170 L CA 0.230 54.965 54.840 -0.176 0.000 0.843 170 L CB 0.456 42.403 42.059 -0.186 0.000 1.201 170 L HN 0.851 nan 8.230 nan 0.000 0.445 171 Q N 1.761 121.488 119.800 -0.122 0.000 2.535 171 Q HA 0.026 4.366 4.340 0.000 0.000 0.228 171 Q C 1.403 177.351 176.000 -0.087 0.000 1.062 171 Q CA 0.425 56.184 55.803 -0.073 0.000 0.967 171 Q CB 0.797 29.503 28.738 -0.053 0.000 1.273 171 Q HN 0.850 nan 8.270 nan 0.000 0.554 172 S N -0.734 114.931 115.700 -0.059 0.000 2.447 172 S HA -0.124 4.346 4.470 0.000 0.000 0.233 172 S C 1.509 176.066 174.600 -0.072 0.000 1.006 172 S CA 1.057 59.222 58.200 -0.057 0.000 0.957 172 S CB -0.172 63.004 63.200 -0.039 0.000 0.773 172 S HN 0.614 nan 8.310 nan 0.000 0.507 173 S N 0.436 116.089 115.700 -0.078 0.000 2.710 173 S HA 0.499 4.969 4.470 0.000 0.000 0.224 173 S C 1.382 175.900 174.600 -0.137 0.000 0.948 173 S CA 0.064 58.212 58.200 -0.088 0.000 0.949 173 S CB -0.643 62.519 63.200 -0.064 0.000 0.778 173 S HN 1.262 nan 8.310 nan 0.000 0.498 174 G N 0.740 109.439 108.800 -0.168 0.000 2.168 174 G HA2 -0.241 3.719 3.960 0.000 0.000 0.257 174 G HA3 -0.241 3.719 3.960 0.000 0.000 0.257 174 G C -0.153 174.548 174.900 -0.332 0.000 0.997 174 G CA 0.670 45.622 45.100 -0.248 0.000 0.708 174 G HN 0.584 nan 8.290 nan 0.000 0.520 175 L N -1.526 119.542 121.223 -0.258 0.000 2.323 175 L HA 0.713 5.053 4.340 0.000 0.000 0.265 175 L C 0.519 177.230 176.870 -0.266 0.000 1.012 175 L CA -1.678 53.034 54.840 -0.214 0.000 0.820 175 L CB 1.220 43.226 42.059 -0.089 0.000 1.334 175 L HN 0.056 nan 8.230 nan 0.000 0.427 176 Y N -0.072 120.096 120.300 -0.221 0.000 2.344 176 Y HA 0.513 5.063 4.550 0.000 0.000 0.330 176 Y C 0.623 176.456 175.900 -0.111 0.000 1.330 176 Y CA -0.070 57.869 58.100 -0.269 0.000 1.479 176 Y CB 1.426 39.536 38.460 -0.584 0.000 1.428 176 Y HN 0.481 nan 8.280 nan 0.000 0.544 177 S N 1.048 116.921 115.700 0.289 0.000 2.581 177 S HA 0.495 4.965 4.470 0.000 0.000 0.306 177 S C -1.858 172.930 174.600 0.314 0.000 1.080 177 S CA -0.830 57.571 58.200 0.335 0.000 0.925 177 S CB -0.291 63.029 63.200 0.200 0.000 1.128 177 S HN 0.649 nan 8.310 nan 0.000 0.451 178 L N 2.366 123.789 121.223 0.333 0.000 2.256 178 L HA 1.091 5.431 4.340 0.000 0.000 0.261 178 L C -0.499 176.498 176.870 0.212 0.000 1.022 178 L CA -0.595 54.401 54.840 0.259 0.000 0.828 178 L CB 1.879 44.094 42.059 0.260 0.000 1.374 178 L HN 0.656 nan 8.230 nan 0.000 0.436 179 S N -0.661 115.176 115.700 0.227 0.000 2.668 179 S HA 0.671 5.141 4.470 0.000 0.000 0.277 179 S C -0.790 174.032 174.600 0.371 0.000 1.170 179 S CA -0.449 57.887 58.200 0.227 0.000 0.994 179 S CB 1.028 64.299 63.200 0.118 0.000 1.051 179 S HN 0.951 nan 8.310 nan 0.000 0.484 180 S N 2.572 118.483 115.700 0.352 0.000 2.449 180 S HA 0.783 5.253 4.470 0.000 0.000 0.310 180 S C -0.052 174.840 174.600 0.487 0.000 1.096 180 S CA -0.382 58.077 58.200 0.432 0.000 1.095 180 S CB 0.449 63.892 63.200 0.405 0.000 1.007 180 S HN 1.524 nan 8.310 nan 0.000 0.474 181 V N 2.561 122.697 119.914 0.370 0.000 3.181 181 V HA 1.016 5.136 4.120 0.000 0.000 0.314 181 V C -0.508 175.497 176.094 -0.148 0.000 1.173 181 V CA -0.726 61.678 62.300 0.174 0.000 1.052 181 V CB 1.482 33.426 31.823 0.201 0.000 1.123 181 V HN 0.837 nan 8.190 nan 0.000 0.454 182 V N 0.892 120.607 119.914 -0.331 0.000 2.950 182 V HA 0.657 4.777 4.120 0.000 0.000 0.295 182 V C -0.385 175.510 176.094 -0.332 0.000 1.297 182 V CA 0.529 62.557 62.300 -0.454 0.000 0.962 182 V CB 2.314 33.576 31.823 -0.935 0.000 1.081 182 V HN 1.581 nan 8.190 nan 0.000 0.432 183 T N 3.934 118.366 114.554 -0.203 0.000 2.799 183 T HA 0.809 5.159 4.350 0.000 0.000 0.286 183 T C -0.293 174.312 174.700 -0.158 0.000 0.973 183 T CA -0.095 61.918 62.100 -0.146 0.000 1.035 183 T CB 1.267 70.099 68.868 -0.061 0.000 0.932 183 T HN 1.734 nan 8.240 nan 0.000 0.469 184 V N -0.524 119.303 119.914 -0.144 0.000 3.078 184 V HA 0.783 4.903 4.120 0.000 0.000 0.311 184 V C -3.180 172.897 176.094 -0.029 0.000 1.138 184 V CA -3.423 58.824 62.300 -0.089 0.000 1.007 184 V CB 1.563 33.316 31.823 -0.118 0.000 1.045 184 V HN 0.612 nan 8.190 nan 0.000 0.432 185 P HA 0.158 nan 4.420 nan 0.000 0.265 185 P C 0.976 178.294 177.300 0.030 0.000 1.193 185 P CA 0.514 63.625 63.100 0.018 0.000 0.765 185 P CB 0.855 32.572 31.700 0.028 0.000 0.823 186 S N 1.072 116.785 115.700 0.021 0.000 2.474 186 S HA -0.138 4.332 4.470 0.000 0.000 0.235 186 S C 1.643 176.265 174.600 0.036 0.000 0.997 186 S CA 1.273 59.489 58.200 0.027 0.000 0.949 186 S CB -1.053 62.157 63.200 0.017 0.000 0.766 186 S HN 0.511 nan 8.310 nan 0.000 0.517 187 S N 1.892 117.612 115.700 0.034 0.000 2.446 187 S HA 0.032 4.502 4.470 0.000 0.000 0.225 187 S C 1.285 175.911 174.600 0.043 0.000 1.016 187 S CA 0.340 58.559 58.200 0.033 0.000 0.943 187 S CB -0.670 62.545 63.200 0.024 0.000 0.786 187 S HN 0.658 nan 8.310 nan 0.000 0.508 188 S N 0.966 116.702 115.700 0.060 0.000 3.548 188 S HA 0.572 5.042 4.470 0.000 0.000 0.195 188 S C 0.470 175.151 174.600 0.135 0.000 1.432 188 S CA -0.719 57.528 58.200 0.079 0.000 1.087 188 S CB -0.244 63.007 63.200 0.085 0.000 1.337 188 S HN 0.458 nan 8.310 nan 0.000 0.505 189 L N 0.260 121.549 121.223 0.111 0.000 2.675 189 L HA 0.416 4.756 4.340 0.000 0.000 0.178 189 L C 2.394 179.323 176.870 0.099 0.000 1.135 189 L CA 0.415 55.346 54.840 0.151 0.000 0.855 189 L CB -0.854 41.275 42.059 0.118 0.000 1.235 189 L HN 0.580 nan 8.230 nan 0.000 0.499 190 G N -0.227 108.610 108.800 0.062 0.000 2.776 190 G HA2 -0.096 3.864 3.960 0.000 0.000 0.209 190 G HA3 -0.096 3.864 3.960 0.000 0.000 0.209 190 G C 0.896 175.808 174.900 0.020 0.000 1.145 190 G CA 1.181 46.306 45.100 0.041 0.000 0.791 190 G HN 0.426 nan 8.290 nan 0.000 0.530 191 T N -3.393 111.167 114.554 0.010 0.000 3.442 191 T HA 0.497 4.847 4.350 0.000 0.000 0.295 191 T C -0.307 174.362 174.700 -0.052 0.000 1.007 191 T CA -0.571 61.521 62.100 -0.013 0.000 0.962 191 T CB 0.777 69.642 68.868 -0.005 0.000 1.187 191 T HN 0.137 nan 8.240 nan 0.000 0.490 192 Q N 0.688 120.433 119.800 -0.092 0.000 2.391 192 Q HA 0.524 4.864 4.340 0.000 0.000 0.279 192 Q C -1.626 174.176 176.000 -0.331 0.000 1.028 192 Q CA -0.203 55.453 55.803 -0.245 0.000 0.836 192 Q CB 2.078 30.604 28.738 -0.354 0.000 1.414 192 Q HN 0.203 nan 8.270 nan 0.000 0.397 193 T N 3.773 118.109 114.554 -0.363 0.000 2.743 193 T HA 0.510 4.860 4.350 0.000 0.000 0.292 193 T C -1.248 173.270 174.700 -0.304 0.000 0.972 193 T CA -0.019 61.940 62.100 -0.235 0.000 0.967 193 T CB -0.002 68.802 68.868 -0.107 0.000 0.926 193 T HN 0.334 nan 8.240 nan 0.000 0.459 194 Y N 3.766 124.138 120.300 0.119 0.000 2.345 194 Y HA 0.519 5.069 4.550 0.000 0.000 0.331 194 Y C -0.110 175.882 175.900 0.152 0.000 0.959 194 Y CA -1.532 56.695 58.100 0.211 0.000 1.204 194 Y CB 0.841 39.475 38.460 0.290 0.000 1.135 194 Y HN 0.400 nan 8.280 nan 0.000 0.477 195 I N 3.732 124.440 120.570 0.230 0.000 2.447 195 I HA 0.258 4.428 4.170 0.000 0.000 0.287 195 I C -0.117 175.844 176.117 -0.259 0.000 1.023 195 I CA -1.141 60.156 61.300 -0.005 0.000 1.083 195 I CB 1.012 39.002 38.000 -0.016 0.000 1.245 195 I HN 0.643 nan 8.210 nan 0.000 0.434 196 c N 4.354 122.638 118.600 -0.528 0.000 2.527 196 c HA 0.633 5.203 4.570 0.000 0.000 0.396 196 c C 0.251 174.048 174.090 -0.487 0.000 1.289 196 c CA -0.661 55.125 56.329 -0.906 0.000 2.047 196 c CB -0.336 41.591 42.510 -0.971 0.000 2.568 196 c HN 0.728 nan 8.230 nan 0.000 0.573 197 N N 1.048 119.477 118.700 -0.452 0.000 2.456 197 N HA 0.793 5.533 4.740 0.000 0.000 0.296 197 N C -0.954 174.431 175.510 -0.209 0.000 1.102 197 N CA -0.468 52.432 53.050 -0.249 0.000 0.924 197 N CB 1.758 40.144 38.487 -0.167 0.000 1.186 197 N HN 0.710 nan 8.380 nan 0.000 0.492 198 V N 1.421 121.242 119.914 -0.154 0.000 2.851 198 V HA 0.499 4.619 4.120 0.000 0.000 0.307 198 V C -1.040 174.997 176.094 -0.095 0.000 1.129 198 V CA -0.777 61.443 62.300 -0.134 0.000 0.932 198 V CB 2.092 33.823 31.823 -0.155 0.000 1.024 198 V HN 0.722 nan 8.190 nan 0.000 0.426 199 N N 1.905 120.557 118.700 -0.079 0.000 2.607 199 N HA 0.209 4.949 4.740 0.000 0.000 0.271 199 N C -1.012 174.476 175.510 -0.037 0.000 1.142 199 N CA -0.418 52.602 53.050 -0.050 0.000 0.810 199 N CB 0.848 39.303 38.487 -0.052 0.000 1.306 199 N HN 0.808 nan 8.380 nan 0.000 0.536 200 H N 3.979 122.986 119.070 -0.106 0.000 2.914 200 H HA 0.211 4.767 4.556 0.000 0.000 0.264 200 H C 0.603 175.901 175.328 -0.051 0.000 1.433 200 H CA 0.090 56.081 56.048 -0.095 0.000 1.342 200 H CB 0.666 30.368 29.762 -0.100 0.000 1.582 200 H HN 0.526 nan 8.280 nan 0.000 0.525 201 K N 3.188 123.460 120.400 -0.213 0.000 2.063 201 K HA -0.110 4.210 4.320 0.000 0.000 0.208 201 K C -0.885 175.638 176.600 -0.129 0.000 1.048 201 K CA 1.305 57.509 56.287 -0.139 0.000 0.928 201 K CB -0.543 31.880 32.500 -0.128 0.000 0.713 201 K HN 0.472 nan 8.250 nan 0.000 0.442 202 P HA -0.152 nan 4.420 nan 0.000 0.217 202 P C 0.917 178.271 177.300 0.089 0.000 1.148 202 P CA 1.537 64.566 63.100 -0.118 0.000 0.828 202 P CB 0.080 31.651 31.700 -0.215 0.000 0.783 203 S N -3.213 112.652 115.700 0.276 0.000 2.663 203 S HA 0.171 4.641 4.470 0.000 0.000 0.243 203 S C 0.237 174.922 174.600 0.142 0.000 1.009 203 S CA -0.571 57.770 58.200 0.234 0.000 0.988 203 S CB -1.051 62.294 63.200 0.243 0.000 0.896 203 S HN -0.061 nan 8.310 nan 0.000 0.502 204 N N 1.692 120.451 118.700 0.098 0.000 2.669 204 N HA -0.123 4.617 4.740 0.000 0.000 0.266 204 N C -1.099 174.440 175.510 0.047 0.000 1.024 204 N CA 1.344 54.424 53.050 0.050 0.000 0.766 204 N CB -1.709 36.796 38.487 0.030 0.000 0.898 204 N HN 0.581 nan 8.380 nan 0.000 0.548 205 T N 1.051 115.644 114.554 0.065 0.000 2.841 205 T HA 0.462 4.812 4.350 0.000 0.000 0.285 205 T C 0.127 174.830 174.700 0.005 0.000 0.991 205 T CA -0.740 61.378 62.100 0.030 0.000 0.966 205 T CB 1.920 70.800 68.868 0.021 0.000 0.962 205 T HN 0.050 nan 8.240 nan 0.000 0.438 206 K N 2.574 122.962 120.400 -0.021 0.000 2.545 206 K HA 0.714 5.034 4.320 0.000 0.000 0.252 206 K C -1.351 175.215 176.600 -0.057 0.000 0.948 206 K CA -0.786 55.478 56.287 -0.040 0.000 0.827 206 K CB 2.297 34.777 32.500 -0.034 0.000 1.128 206 K HN 0.287 nan 8.250 nan 0.000 0.429 207 V N 2.065 121.931 119.914 -0.080 0.000 2.841 207 V HA 0.391 4.511 4.120 0.000 0.000 0.310 207 V C -1.032 174.991 176.094 -0.118 0.000 1.090 207 V CA -0.956 61.286 62.300 -0.096 0.000 0.930 207 V CB 2.364 34.119 31.823 -0.113 0.000 1.014 207 V HN 0.701 nan 8.190 nan 0.000 0.425 208 D N 2.659 122.993 120.400 -0.111 0.000 2.527 208 D HA 0.644 5.284 4.640 0.000 0.000 0.233 208 D C -0.826 175.404 176.300 -0.117 0.000 1.063 208 D CA -0.615 53.309 54.000 -0.126 0.000 0.880 208 D CB 2.427 43.167 40.800 -0.101 0.000 1.457 208 D HN 0.270 nan 8.370 nan 0.000 0.475 209 K N 0.887 121.208 120.400 -0.131 0.000 2.426 209 K HA 0.416 4.736 4.320 0.000 0.000 0.251 209 K C -0.490 176.077 176.600 -0.055 0.000 0.941 209 K CA -0.725 55.504 56.287 -0.096 0.000 0.808 209 K CB 2.681 35.113 32.500 -0.114 0.000 1.265 209 K HN 0.203 nan 8.250 nan 0.000 0.432 210 K N 1.258 121.650 120.400 -0.012 0.000 2.201 210 K HA 0.386 4.706 4.320 0.000 0.000 0.278 210 K C -0.393 176.246 176.600 0.066 0.000 1.027 210 K CA -0.700 55.605 56.287 0.029 0.000 0.909 210 K CB 1.296 33.812 32.500 0.027 0.000 1.062 210 K HN 0.175 nan 8.250 nan 0.000 0.465 211 V N 3.436 123.421 119.914 0.118 0.000 2.357 211 V HA 0.270 4.390 4.120 0.000 0.000 0.284 211 V C -0.529 175.660 176.094 0.159 0.000 1.018 211 V CA -0.725 61.668 62.300 0.155 0.000 0.841 211 V CB 0.913 32.875 31.823 0.232 0.000 0.991 211 V HN 0.780 nan 8.190 nan 0.000 0.437 212 E N 4.703 124.975 120.200 0.119 0.000 2.314 212 E HA 0.604 4.954 4.350 0.000 0.000 0.272 212 E C -2.608 174.044 176.600 0.086 0.000 0.884 212 E CA -1.661 54.800 56.400 0.102 0.000 0.753 212 E CB 2.201 31.945 29.700 0.075 0.000 1.213 212 E HN 0.505 nan 8.360 nan 0.000 0.432 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.138 63.100 0.063 0.000 0.800 213 P CB 0.000 31.737 31.700 0.062 0.000 0.726