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 2eh7_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VVKPGASVKV ScKASGYAFS SSWMNWVRQA PGQGLEWIGR DATA SEQUENCE IPGDGDTNYA QKFQGKATLT ADKSTSTAYM ELRSEDTAVY FcAREYDEXX DATA SEQUENCE AYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.959 176.000 -0.068 0.000 1.003 1 Q CA 0.000 55.773 55.803 -0.049 0.000 1.022 1 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 2 V N 1.552 121.359 119.914 -0.177 0.000 2.529 2 V HA 0.357 4.524 4.120 0.077 0.000 0.292 2 V C -0.926 175.083 176.094 -0.142 0.000 1.028 2 V CA 0.667 62.831 62.300 -0.227 0.000 1.074 2 V CB 0.493 31.845 31.823 -0.785 0.000 0.958 2 V HN 0.572 nan 8.190 nan 0.000 0.481 3 Q N 5.974 125.773 119.800 -0.001 0.000 2.423 3 Q HA 0.628 5.015 4.340 0.077 0.000 0.278 3 Q C -1.399 174.647 176.000 0.076 0.000 1.097 3 Q CA -0.595 55.223 55.803 0.025 0.000 0.809 3 Q CB 2.648 31.395 28.738 0.016 0.000 1.391 3 Q HN 0.799 nan 8.270 nan 0.000 0.428 4 L N 1.446 122.710 121.223 0.069 0.000 2.568 4 L HA 0.421 4.807 4.340 0.077 0.000 0.262 4 L C -0.954 175.950 176.870 0.055 0.000 0.980 4 L CA -0.655 54.228 54.840 0.071 0.000 0.882 4 L CB 1.971 44.081 42.059 0.085 0.000 1.198 4 L HN 0.206 nan 8.230 nan 0.000 0.425 5 V N 2.913 122.843 119.914 0.026 0.000 2.370 5 V HA 0.379 4.546 4.120 0.077 0.000 0.283 5 V C 0.027 176.131 176.094 0.017 0.000 1.023 5 V CA -0.452 61.861 62.300 0.022 0.000 0.857 5 V CB 1.646 33.471 31.823 0.004 0.000 0.985 5 V HN 0.691 nan 8.190 nan 0.000 0.443 6 Q N 2.156 121.978 119.800 0.037 0.000 2.205 6 Q HA 0.533 4.919 4.340 0.077 0.000 0.249 6 Q C 0.258 176.279 176.000 0.035 0.000 0.948 6 Q CA -0.622 55.211 55.803 0.048 0.000 0.895 6 Q CB 1.782 30.567 28.738 0.078 0.000 1.249 6 Q HN 0.844 nan 8.270 nan 0.000 0.458 7 S N -0.129 115.597 115.700 0.043 0.000 2.589 7 S HA 0.355 4.871 4.470 0.077 0.000 0.265 7 S C 0.522 175.131 174.600 0.015 0.000 1.342 7 S CA -0.522 57.694 58.200 0.027 0.000 1.005 7 S CB 0.520 63.743 63.200 0.037 0.000 0.909 7 S HN 0.705 nan 8.310 nan 0.000 0.555 8 G N -0.179 108.618 108.800 -0.004 0.000 2.599 8 G HA2 0.522 4.528 3.960 0.077 0.000 0.264 8 G HA3 0.522 4.528 3.960 0.077 0.000 0.264 8 G C 0.195 175.077 174.900 -0.031 0.000 1.200 8 G CA -0.539 44.547 45.100 -0.022 0.000 0.896 8 G HN 1.205 nan 8.290 nan 0.000 0.536 9 A N -0.150 122.640 122.820 -0.050 0.000 2.466 9 A HA 0.563 4.929 4.320 0.077 0.000 0.238 9 A C 0.475 178.013 177.584 -0.076 0.000 1.074 9 A CA 0.322 52.325 52.037 -0.058 0.000 0.774 9 A CB 0.090 19.046 19.000 -0.075 0.000 1.015 9 A HN 0.892 nan 8.150 nan 0.000 0.498 10 E N -0.277 119.885 120.200 -0.062 0.000 2.423 10 E HA 0.582 4.979 4.350 0.077 0.000 0.280 10 E C -1.579 174.992 176.600 -0.049 0.000 1.030 10 E CA -1.020 55.342 56.400 -0.063 0.000 0.812 10 E CB 1.293 30.968 29.700 -0.042 0.000 1.313 10 E HN 0.368 nan 8.360 nan 0.000 0.456 11 V N 0.290 120.181 119.914 -0.038 0.000 2.630 11 V HA 0.685 4.852 4.120 0.077 0.000 0.305 11 V C 0.091 176.196 176.094 0.019 0.000 1.046 11 V CA -0.773 61.525 62.300 -0.004 0.000 0.934 11 V CB 1.091 32.930 31.823 0.027 0.000 1.003 11 V HN 0.646 nan 8.190 nan 0.000 0.451 12 V N 0.434 120.370 119.914 0.038 0.000 2.808 12 V HA 0.617 4.783 4.120 0.077 0.000 0.308 12 V C -0.637 175.489 176.094 0.053 0.000 1.099 12 V CA -1.142 61.178 62.300 0.032 0.000 0.920 12 V CB 1.635 33.464 31.823 0.010 0.000 1.014 12 V HN 0.808 nan 8.190 nan 0.000 0.425 13 K N 3.316 123.744 120.400 0.046 0.000 2.237 13 K HA 0.452 4.818 4.320 0.077 0.000 0.270 13 K C -2.528 174.096 176.600 0.040 0.000 1.015 13 K CA -1.448 54.870 56.287 0.051 0.000 0.949 13 K CB 0.790 33.314 32.500 0.041 0.000 0.976 13 K HN 0.518 nan 8.250 nan 0.000 0.472 14 P HA -0.140 nan 4.420 nan 0.000 0.267 14 P C 0.709 178.022 177.300 0.022 0.000 1.195 14 P CA 0.980 64.101 63.100 0.036 0.000 0.773 14 P CB 0.443 32.166 31.700 0.037 0.000 0.837 15 G N 0.282 109.092 108.800 0.016 0.000 2.347 15 G HA2 -0.260 3.747 3.960 0.077 0.000 0.247 15 G HA3 -0.260 3.747 3.960 0.077 0.000 0.247 15 G C 0.602 175.501 174.900 -0.001 0.000 1.037 15 G CA 0.281 45.385 45.100 0.006 0.000 0.622 15 G HN 0.867 nan 8.290 nan 0.000 0.521 16 A N -0.015 122.806 122.820 0.001 0.000 2.251 16 A HA 0.842 5.209 4.320 0.077 0.000 0.278 16 A C 0.881 178.453 177.584 -0.020 0.000 1.206 16 A CA 1.183 53.215 52.037 -0.009 0.000 0.822 16 A CB 0.527 19.525 19.000 -0.003 0.000 1.187 16 A HN 2.078 nan 8.150 nan 0.000 0.504 17 S N -2.076 113.605 115.700 -0.032 0.000 2.634 17 S HA 0.742 5.259 4.470 0.077 0.000 0.296 17 S C -0.846 173.718 174.600 -0.060 0.000 1.104 17 S CA -0.275 57.893 58.200 -0.052 0.000 0.920 17 S CB 1.307 64.471 63.200 -0.060 0.000 1.111 17 S HN 1.952 nan 8.310 nan 0.000 0.493 18 V N 0.409 120.270 119.914 -0.089 0.000 2.971 18 V HA 0.740 4.906 4.120 0.077 0.000 0.309 18 V C -1.640 174.384 176.094 -0.117 0.000 1.130 18 V CA -0.784 61.462 62.300 -0.091 0.000 0.964 18 V CB 2.132 33.897 31.823 -0.097 0.000 1.029 18 V HN 1.150 nan 8.190 nan 0.000 0.427 19 K N 4.479 124.831 120.400 -0.081 0.000 2.358 19 K HA 0.745 5.111 4.320 0.077 0.000 0.260 19 K C -1.800 174.788 176.600 -0.019 0.000 0.956 19 K CA -0.515 55.734 56.287 -0.063 0.000 0.834 19 K CB 1.892 34.377 32.500 -0.025 0.000 1.102 19 K HN 0.570 nan 8.250 nan 0.000 0.431 20 V N 3.787 123.664 119.914 -0.061 0.000 2.398 20 V HA 0.288 4.454 4.120 0.077 0.000 0.286 20 V C -0.057 176.098 176.094 0.102 0.000 1.026 20 V CA -0.631 61.676 62.300 0.013 0.000 0.868 20 V CB 1.389 33.213 31.823 0.002 0.000 0.982 20 V HN 0.954 nan 8.190 nan 0.000 0.443 21 S N 3.249 119.017 115.700 0.113 0.000 2.651 21 S HA 0.629 5.145 4.470 0.077 0.000 0.291 21 S C -0.406 174.238 174.600 0.073 0.000 1.141 21 S CA -0.713 57.463 58.200 -0.040 0.000 1.027 21 S CB 1.732 64.842 63.200 -0.150 0.000 1.043 21 S HN 0.947 nan 8.310 nan 0.000 0.530 22 c N 2.574 121.161 118.600 -0.021 0.000 2.919 22 c HA 0.509 5.125 4.570 0.077 0.000 0.337 22 c C -0.641 173.396 174.090 -0.088 0.000 1.039 22 c CA -0.668 55.663 56.329 0.003 0.000 1.373 22 c CB -0.899 41.611 42.510 0.000 0.000 1.843 22 c HN 1.016 nan 8.230 nan 0.000 0.493 23 K N 3.675 124.013 120.400 -0.104 0.000 2.379 23 K HA 0.554 4.921 4.320 0.077 0.000 0.284 23 K C 0.364 176.904 176.600 -0.099 0.000 1.044 23 K CA 0.307 56.504 56.287 -0.149 0.000 0.974 23 K CB 1.026 33.458 32.500 -0.114 0.000 0.962 23 K HN 0.790 nan 8.250 nan 0.000 0.474 24 A N 2.136 124.854 122.820 -0.171 0.000 2.306 24 A HA 0.722 5.088 4.320 0.077 0.000 0.330 24 A C -0.647 176.856 177.584 -0.135 0.000 1.146 24 A CA -0.548 51.461 52.037 -0.046 0.000 0.827 24 A CB 1.034 20.083 19.000 0.081 0.000 1.178 24 A HN 0.710 nan 8.150 nan 0.000 0.490 25 S N -0.677 114.996 115.700 -0.045 0.000 2.556 25 S HA 0.591 5.107 4.470 0.077 0.000 0.280 25 S C 0.019 174.635 174.600 0.027 0.000 1.141 25 S CA 0.258 58.414 58.200 -0.073 0.000 0.883 25 S CB 0.780 63.946 63.200 -0.057 0.000 1.103 25 S HN 2.698 nan 8.310 nan 0.000 0.453 26 G N 0.844 109.644 108.800 0.001 0.000 2.131 26 G HA2 0.101 4.108 3.960 0.077 0.000 0.201 26 G HA3 0.101 4.108 3.960 0.077 0.000 0.201 26 G C -0.352 174.659 174.900 0.185 0.000 1.000 26 G CA 0.684 45.824 45.100 0.066 0.000 0.680 26 G HN 2.349 nan 8.290 nan 0.000 0.514 27 Y N -4.367 115.927 120.300 -0.009 0.000 2.891 27 Y HA 0.658 5.253 4.550 0.076 0.000 0.361 27 Y C -0.209 175.720 175.900 0.048 0.000 1.255 27 Y CA -0.991 57.114 58.100 0.009 0.000 1.103 27 Y CB 0.377 38.835 38.460 -0.004 0.000 1.454 27 Y HN 1.192 nan 8.280 nan 0.000 0.449 28 A N 2.054 124.945 122.820 0.118 0.000 2.666 28 A HA 0.282 4.648 4.320 0.077 0.000 0.301 28 A C 0.517 178.060 177.584 -0.067 0.000 1.470 28 A CA -0.163 51.882 52.037 0.013 0.000 1.159 28 A CB -1.331 17.716 19.000 0.080 0.000 1.116 28 A HN 0.901 nan 8.150 nan 0.000 0.548 29 F N 2.774 122.447 119.950 -0.462 0.000 2.154 29 F HA -0.229 4.344 4.527 0.077 0.000 0.301 29 F C 2.133 177.882 175.800 -0.086 0.000 1.087 29 F CA 2.585 60.351 58.000 -0.391 0.000 1.274 29 F CB -0.042 38.757 39.000 -0.335 0.000 1.009 29 F HN 0.448 nan 8.300 nan 0.000 0.485 30 S N -0.924 114.670 115.700 -0.176 0.000 2.461 30 S HA -0.064 4.453 4.470 0.077 0.000 0.228 30 S C 1.357 175.827 174.600 -0.217 0.000 1.005 30 S CA 0.795 58.852 58.200 -0.238 0.000 0.942 30 S CB -0.466 62.690 63.200 -0.073 0.000 0.776 30 S HN 0.469 nan 8.310 nan 0.000 0.514 31 S N 0.891 116.520 115.700 -0.118 0.000 2.560 31 S HA 0.598 5.114 4.470 0.077 0.000 0.227 31 S C -0.197 174.366 174.600 -0.061 0.000 1.280 31 S CA -0.550 57.592 58.200 -0.097 0.000 1.260 31 S CB 0.204 63.384 63.200 -0.033 0.000 1.002 31 S HN 0.094 nan 8.310 nan 0.000 0.509 32 S N 0.164 115.788 115.700 -0.128 0.000 2.579 32 S HA 0.427 4.944 4.470 0.077 0.000 0.290 32 S C -1.493 173.061 174.600 -0.078 0.000 1.123 32 S CA -0.851 57.329 58.200 -0.033 0.000 0.894 32 S CB 0.337 63.612 63.200 0.125 0.000 1.095 32 S HN 0.587 nan 8.310 nan 0.000 0.450 33 W N 3.519 124.822 121.300 0.005 0.000 2.148 33 W HA 0.485 5.191 4.660 0.076 0.000 0.347 33 W C 0.438 176.938 176.519 -0.032 0.000 1.288 33 W CA -0.091 57.254 57.345 -0.001 0.000 1.252 33 W CB 0.569 30.061 29.460 0.053 0.000 1.156 33 W HN 0.540 nan 8.180 nan 0.000 0.580 34 M N 4.205 123.982 119.600 0.294 0.000 2.142 34 M HA 0.318 4.844 4.480 0.077 0.000 0.299 34 M C -1.026 175.324 176.300 0.082 0.000 0.960 34 M CA -0.418 54.943 55.300 0.101 0.000 0.920 34 M CB 0.491 33.148 32.600 0.095 0.000 1.541 34 M HN 0.292 nan 8.290 nan 0.000 0.429 35 N N 2.967 121.610 118.700 -0.096 0.000 2.489 35 N HA 0.478 5.264 4.740 0.077 0.000 0.284 35 N C -1.670 173.606 175.510 -0.390 0.000 1.158 35 N CA -0.022 52.987 53.050 -0.068 0.000 0.965 35 N CB 1.165 39.655 38.487 0.005 0.000 1.195 35 N HN 0.640 nan 8.380 nan 0.000 0.506 36 W N 0.454 121.679 121.300 -0.125 0.000 2.619 36 W HA 0.474 5.180 4.660 0.077 0.000 0.327 36 W C -0.704 175.728 176.519 -0.144 0.000 1.027 36 W CA -0.544 56.743 57.345 -0.098 0.000 1.233 36 W CB 1.155 30.547 29.460 -0.113 0.000 1.370 36 W HN -0.021 nan 8.180 nan 0.000 0.453 37 V N 3.701 123.733 119.914 0.197 0.000 2.864 37 V HA 0.600 4.767 4.120 0.077 0.000 0.314 37 V C -0.265 176.000 176.094 0.284 0.000 1.073 37 V CA -1.400 61.038 62.300 0.231 0.000 0.956 37 V CB 2.017 34.051 31.823 0.352 0.000 1.023 37 V HN 0.476 nan 8.190 nan 0.000 0.435 38 R N 2.560 123.154 120.500 0.156 0.000 2.562 38 R HA 0.561 4.947 4.340 0.077 0.000 0.298 38 R C -0.945 175.384 176.300 0.049 0.000 0.961 38 R CA -0.592 55.487 56.100 -0.034 0.000 0.881 38 R CB 1.765 32.002 30.300 -0.106 0.000 1.159 38 R HN 0.841 nan 8.270 nan 0.000 0.450 39 Q N 3.318 123.110 119.800 -0.015 0.000 2.394 39 Q HA 0.431 4.817 4.340 0.077 0.000 0.259 39 Q C -1.305 174.688 176.000 -0.011 0.000 1.021 39 Q CA -0.485 55.359 55.803 0.068 0.000 0.805 39 Q CB 1.737 30.600 28.738 0.209 0.000 1.226 39 Q HN 0.741 nan 8.270 nan 0.000 0.476 40 A N 5.997 128.830 122.820 0.023 0.000 2.454 40 A HA 0.377 4.743 4.320 0.077 0.000 0.260 40 A C -2.136 175.466 177.584 0.031 0.000 1.106 40 A CA -1.255 50.797 52.037 0.025 0.000 0.780 40 A CB -0.175 18.857 19.000 0.054 0.000 1.044 40 A HN 0.699 nan 8.150 nan 0.000 0.498 41 P HA 0.006 nan 4.420 nan 0.000 0.255 41 P C 0.996 178.319 177.300 0.038 0.000 1.173 41 P CA 1.738 64.858 63.100 0.033 0.000 0.780 41 P CB 0.216 31.939 31.700 0.040 0.000 0.758 42 G N 3.210 112.031 108.800 0.035 0.000 2.184 42 G HA2 -0.263 3.744 3.960 0.077 0.000 0.264 42 G HA3 -0.263 3.744 3.960 0.077 0.000 0.264 42 G C 0.037 174.956 174.900 0.031 0.000 0.975 42 G CA 0.521 45.640 45.100 0.032 0.000 0.642 42 G HN 0.772 nan 8.290 nan 0.000 0.536 43 Q N -1.067 118.754 119.800 0.035 0.000 2.695 43 Q HA 0.558 4.944 4.340 0.077 0.000 0.246 43 Q C 0.608 176.635 176.000 0.045 0.000 0.961 43 Q CA -0.272 55.553 55.803 0.037 0.000 0.708 43 Q CB 1.286 30.049 28.738 0.040 0.000 1.282 43 Q HN 1.843 nan 8.270 nan 0.000 0.482 44 G N 1.801 110.624 108.800 0.038 0.000 2.774 44 G HA2 -0.263 3.744 3.960 0.077 0.000 0.279 44 G HA3 -0.263 3.744 3.960 0.077 0.000 0.279 44 G C -0.672 174.270 174.900 0.069 0.000 1.372 44 G CA -0.146 44.982 45.100 0.047 0.000 0.913 44 G HN 0.614 nan 8.290 nan 0.000 0.562 45 L N -0.187 121.089 121.223 0.088 0.000 2.322 45 L HA 0.729 5.115 4.340 0.077 0.000 0.269 45 L C 0.377 177.353 176.870 0.176 0.000 1.012 45 L CA -0.672 54.248 54.840 0.133 0.000 0.815 45 L CB 1.994 44.138 42.059 0.141 0.000 1.295 45 L HN 0.666 nan 8.230 nan 0.000 0.438 46 E N 0.717 121.047 120.200 0.216 0.000 2.241 46 E HA 0.129 4.525 4.350 0.077 0.000 0.263 46 E C -1.771 175.007 176.600 0.296 0.000 0.882 46 E CA -0.666 55.901 56.400 0.278 0.000 0.769 46 E CB 2.150 32.050 29.700 0.333 0.000 1.185 46 E HN 0.404 nan 8.360 nan 0.000 0.415 47 W N 5.076 126.470 121.300 0.157 0.000 2.216 47 W HA 0.172 4.880 4.660 0.080 0.000 0.326 47 W C -0.068 176.514 176.519 0.105 0.000 1.319 47 W CA 0.231 57.642 57.345 0.110 0.000 1.213 47 W CB 0.408 29.918 29.460 0.083 0.000 1.171 47 W HN 0.642 nan 8.180 nan 0.000 0.557 48 I N 3.966 124.083 120.570 -0.756 0.000 3.194 48 I HA 0.410 4.627 4.170 0.077 0.000 0.271 48 I C 1.324 176.783 176.117 -1.096 0.000 1.150 48 I CA 0.673 61.431 61.300 -0.903 0.000 1.440 48 I CB -0.117 37.405 38.000 -0.796 0.000 1.276 48 I HN 0.565 nan 8.210 nan 0.000 0.457 49 G N 0.597 108.529 108.800 -1.447 0.000 2.320 49 G HA2 0.534 4.540 3.960 0.077 0.000 0.296 49 G HA3 0.534 4.540 3.960 0.077 0.000 0.296 49 G C -1.664 173.025 174.900 -0.352 0.000 1.306 49 G CA -0.866 43.540 45.100 -1.158 0.000 0.836 49 G HN 0.148 nan 8.290 nan 0.000 0.517 50 R N -1.156 119.339 120.500 -0.008 0.000 2.831 50 R HA 0.909 5.295 4.340 0.077 0.000 0.266 50 R C -0.365 176.127 176.300 0.319 0.000 1.051 50 R CA -0.886 55.377 56.100 0.272 0.000 0.943 50 R CB 2.026 32.486 30.300 0.267 0.000 1.228 50 R HN 0.822 nan 8.270 nan 0.000 0.467 51 I N -1.533 119.354 120.570 0.528 0.000 3.637 51 I HA 0.469 4.686 4.170 0.077 0.000 0.304 51 I C -2.463 173.759 176.117 0.175 0.000 1.222 51 I CA -1.938 59.578 61.300 0.361 0.000 1.170 51 I CB 2.700 40.838 38.000 0.230 0.000 1.234 51 I HN 0.495 nan 8.210 nan 0.000 0.419 52 P HA 0.261 nan 4.420 nan 0.000 0.427 52 P C 0.762 177.945 177.300 -0.194 0.000 1.088 52 P CA 0.685 63.616 63.100 -0.282 0.000 1.694 52 P CB 0.922 32.218 31.700 -0.672 0.000 1.305 53 G N 1.823 110.475 108.800 -0.247 0.000 2.587 53 G HA2 -0.251 3.756 3.960 0.077 0.000 0.217 53 G HA3 -0.251 3.756 3.960 0.077 0.000 0.217 53 G C 0.972 175.803 174.900 -0.115 0.000 1.240 53 G CA 1.803 46.801 45.100 -0.169 0.000 0.794 53 G HN 0.339 nan 8.290 nan 0.000 0.580 54 D N -0.600 119.719 120.400 -0.135 0.000 2.395 54 D HA 0.212 4.898 4.640 0.077 0.000 0.213 54 D C 1.539 177.806 176.300 -0.055 0.000 1.110 54 D CA 0.665 54.618 54.000 -0.079 0.000 0.835 54 D CB -0.318 40.437 40.800 -0.074 0.000 0.965 54 D HN 0.687 nan 8.370 nan 0.000 0.505 55 G N 1.524 110.282 108.800 -0.071 0.000 2.179 55 G HA2 -0.299 3.707 3.960 0.077 0.000 0.257 55 G HA3 -0.299 3.707 3.960 0.077 0.000 0.257 55 G C -0.227 174.676 174.900 0.004 0.000 1.010 55 G CA 0.316 45.405 45.100 -0.019 0.000 0.736 55 G HN 0.565 nan 8.290 nan 0.000 0.513 56 D N 0.874 121.257 120.400 -0.028 0.000 2.389 56 D HA 0.539 5.225 4.640 0.077 0.000 0.247 56 D C 0.873 177.263 176.300 0.149 0.000 1.128 56 D CA 1.008 55.041 54.000 0.055 0.000 0.884 56 D CB 0.665 41.499 40.800 0.058 0.000 1.194 56 D HN 0.493 nan 8.370 nan 0.000 0.441 57 T N 1.009 115.641 114.554 0.130 0.000 2.900 57 T HA 0.587 4.983 4.350 0.077 0.000 0.295 57 T C -0.619 174.025 174.700 -0.093 0.000 1.044 57 T CA -1.137 60.976 62.100 0.021 0.000 0.995 57 T CB 1.323 70.108 68.868 -0.138 0.000 1.072 57 T HN 0.298 nan 8.240 nan 0.000 0.473 58 N N 1.081 119.640 118.700 -0.235 0.000 2.225 58 N HA 0.508 5.294 4.740 0.077 0.000 0.298 58 N C -1.761 173.530 175.510 -0.365 0.000 1.076 58 N CA -0.429 52.541 53.050 -0.134 0.000 0.792 58 N CB 2.225 40.774 38.487 0.103 0.000 1.498 58 N HN 0.627 nan 8.380 nan 0.000 0.474 59 Y N -0.036 120.356 120.300 0.155 0.000 2.576 59 Y HA 0.633 5.229 4.550 0.078 0.000 0.346 59 Y C 0.164 176.181 175.900 0.195 0.000 1.018 59 Y CA -1.023 57.110 58.100 0.055 0.000 1.050 59 Y CB 1.488 39.986 38.460 0.063 0.000 1.280 59 Y HN 0.520 nan 8.280 nan 0.000 0.474 60 A N 1.303 124.350 122.820 0.377 0.000 2.304 60 A HA 0.310 4.677 4.320 0.077 0.000 0.301 60 A C 0.796 178.558 177.584 0.297 0.000 1.132 60 A CA -0.546 51.752 52.037 0.435 0.000 0.819 60 A CB 0.670 19.992 19.000 0.537 0.000 1.094 60 A HN 0.995 nan 8.150 nan 0.000 0.492 61 Q N 1.001 120.920 119.800 0.199 0.000 2.103 61 Q HA -0.294 4.092 4.340 0.077 0.000 0.213 61 Q C 1.606 177.609 176.000 0.005 0.000 1.008 61 Q CA 2.507 58.367 55.803 0.096 0.000 0.879 61 Q CB -0.362 28.414 28.738 0.064 0.000 0.946 61 Q HN 0.811 nan 8.270 nan 0.000 0.413 62 K N 0.142 120.483 120.400 -0.099 0.000 2.000 62 K HA -0.183 4.183 4.320 0.077 0.000 0.218 62 K C 1.623 177.964 176.600 -0.432 0.000 1.053 62 K CA 1.799 57.852 56.287 -0.389 0.000 0.946 62 K CB -0.342 31.673 32.500 -0.809 0.000 0.723 62 K HN 0.209 nan 8.250 nan 0.000 0.446 63 F N 1.449 121.408 119.950 0.015 0.000 2.693 63 F HA 0.089 4.661 4.527 0.075 0.000 0.303 63 F C 2.043 177.766 175.800 -0.129 0.000 1.143 63 F CA -0.324 57.649 58.000 -0.045 0.000 1.389 63 F CB -0.400 38.580 39.000 -0.034 0.000 1.060 63 F HN 0.031 nan 8.300 nan 0.000 0.535 64 Q N 1.875 121.695 119.800 0.033 0.000 2.029 64 Q HA -0.159 4.227 4.340 0.077 0.000 0.209 64 Q C 2.279 178.176 176.000 -0.172 0.000 0.999 64 Q CA 2.349 58.135 55.803 -0.028 0.000 0.857 64 Q CB -0.782 27.968 28.738 0.020 0.000 0.926 64 Q HN 0.416 nan 8.270 nan 0.000 0.415 65 G N -1.264 107.468 108.800 -0.113 0.000 3.159 65 G HA2 0.037 4.043 3.960 0.077 0.000 0.232 65 G HA3 0.037 4.043 3.960 0.077 0.000 0.232 65 G C 1.056 175.887 174.900 -0.115 0.000 1.116 65 G CA 0.060 45.086 45.100 -0.124 0.000 0.767 65 G HN 0.275 nan 8.290 nan 0.000 0.547 66 K N -0.120 120.227 120.400 -0.088 0.000 2.334 66 K HA 0.486 4.852 4.320 0.077 0.000 0.195 66 K C 0.774 177.328 176.600 -0.078 0.000 1.045 66 K CA 0.319 56.577 56.287 -0.048 0.000 1.004 66 K CB 0.307 32.819 32.500 0.020 0.000 0.837 66 K HN 0.209 nan 8.250 nan 0.000 0.510 67 A N 0.771 123.505 122.820 -0.144 0.000 2.374 67 A HA 0.487 4.853 4.320 0.077 0.000 0.317 67 A C -0.740 176.631 177.584 -0.355 0.000 1.094 67 A CA -0.628 51.285 52.037 -0.207 0.000 0.765 67 A CB 1.398 20.308 19.000 -0.151 0.000 1.268 67 A HN 0.199 nan 8.150 nan 0.000 0.438 68 T N 0.446 114.870 114.554 -0.217 0.000 2.881 68 T HA 0.638 5.034 4.350 0.077 0.000 0.291 68 T C -0.785 173.911 174.700 -0.006 0.000 0.990 68 T CA -0.476 61.558 62.100 -0.111 0.000 0.976 68 T CB 0.300 69.114 68.868 -0.090 0.000 0.970 68 T HN 0.489 nan 8.240 nan 0.000 0.438 69 L N 4.067 125.409 121.223 0.198 0.000 2.295 69 L HA 0.767 5.153 4.340 0.077 0.000 0.285 69 L C 0.739 177.690 176.870 0.136 0.000 1.035 69 L CA -0.795 54.102 54.840 0.095 0.000 0.806 69 L CB 1.764 43.899 42.059 0.127 0.000 1.214 69 L HN 1.027 nan 8.230 nan 0.000 0.426 70 T N -0.201 114.441 114.554 0.147 0.000 2.838 70 T HA 0.917 5.313 4.350 0.077 0.000 0.292 70 T C -0.744 174.141 174.700 0.309 0.000 1.113 70 T CA -0.751 61.460 62.100 0.185 0.000 1.008 70 T CB 2.442 71.380 68.868 0.118 0.000 1.259 70 T HN 0.757 nan 8.240 nan 0.000 0.520 71 A N 0.307 123.309 122.820 0.303 0.000 2.587 71 A HA 0.744 5.110 4.320 0.077 0.000 0.293 71 A C -1.692 176.102 177.584 0.350 0.000 1.087 71 A CA -0.674 51.606 52.037 0.406 0.000 0.692 71 A CB 1.884 21.106 19.000 0.371 0.000 1.291 71 A HN 0.882 nan 8.150 nan 0.000 0.407 72 D N 0.944 121.563 120.400 0.365 0.000 2.375 72 D HA 0.255 4.941 4.640 0.077 0.000 0.259 72 D C 0.487 176.883 176.300 0.160 0.000 1.235 72 D CA -0.305 53.832 54.000 0.229 0.000 0.924 72 D CB 0.911 41.853 40.800 0.237 0.000 1.143 72 D HN 0.551 nan 8.370 nan 0.000 0.529 73 K N 0.284 120.815 120.400 0.218 0.000 2.074 73 K HA -0.180 4.186 4.320 0.077 0.000 0.209 73 K C 1.923 178.556 176.600 0.054 0.000 1.048 73 K CA 1.760 58.171 56.287 0.207 0.000 0.926 73 K CB -0.064 32.532 32.500 0.160 0.000 0.713 73 K HN 0.343 nan 8.250 nan 0.000 0.444 74 S N 0.223 115.942 115.700 0.032 0.000 2.469 74 S HA -0.127 4.389 4.470 0.077 0.000 0.238 74 S C 1.794 176.367 174.600 -0.045 0.000 0.998 74 S CA 1.543 59.742 58.200 -0.003 0.000 0.957 74 S CB -0.492 62.712 63.200 0.007 0.000 0.764 74 S HN 0.481 nan 8.310 nan 0.000 0.514 75 T N -3.779 110.725 114.554 -0.083 0.000 3.004 75 T HA 0.349 4.745 4.350 0.077 0.000 0.266 75 T C 0.464 174.969 174.700 -0.325 0.000 0.986 75 T CA 0.341 62.358 62.100 -0.140 0.000 0.902 75 T CB -0.262 68.566 68.868 -0.066 0.000 1.118 75 T HN 0.280 nan 8.240 nan 0.000 0.522 76 S N 1.144 116.518 115.700 -0.543 0.000 3.711 76 S HA -0.116 4.400 4.470 0.077 0.000 0.374 76 S C -0.045 173.732 174.600 -1.371 0.000 0.969 76 S CA 0.768 58.151 58.200 -1.362 0.000 1.198 76 S CB -2.102 60.632 63.200 -0.778 0.000 0.903 76 S HN 0.847 nan 8.310 nan 0.000 0.493 77 T N 1.405 115.405 114.554 -0.923 0.000 2.861 77 T HA 0.722 5.119 4.350 0.077 0.000 0.287 77 T C -0.036 174.561 174.700 -0.171 0.000 1.003 77 T CA 0.034 61.831 62.100 -0.505 0.000 0.977 77 T CB 1.911 70.535 68.868 -0.406 0.000 0.996 77 T HN 0.586 nan 8.240 nan 0.000 0.448 78 A N 2.904 125.723 122.820 -0.001 0.000 2.317 78 A HA 0.826 5.192 4.320 0.077 0.000 0.327 78 A C -1.449 176.230 177.584 0.158 0.000 1.178 78 A CA -0.590 51.649 52.037 0.336 0.000 0.817 78 A CB 0.514 19.849 19.000 0.559 0.000 1.189 78 A HN 0.796 nan 8.150 nan 0.000 0.489 79 Y N 0.486 120.954 120.300 0.280 0.000 2.549 79 Y HA 0.715 5.310 4.550 0.075 0.000 0.339 79 Y C 0.140 175.857 175.900 -0.305 0.000 1.053 79 Y CA -0.799 57.326 58.100 0.042 0.000 1.105 79 Y CB 2.266 40.724 38.460 -0.004 0.000 1.258 79 Y HN 0.675 nan 8.280 nan 0.000 0.478 80 M N 2.506 121.851 119.600 -0.425 0.000 2.224 80 M HA 0.335 4.861 4.480 0.077 0.000 0.281 80 M C -1.703 174.352 176.300 -0.407 0.000 1.025 80 M CA -0.297 54.563 55.300 -0.732 0.000 0.954 80 M CB 1.773 33.405 32.600 -1.613 0.000 1.639 80 M HN 0.831 nan 8.290 nan 0.000 0.461 81 E N 4.706 124.735 120.200 -0.284 0.000 2.222 81 E HA 0.817 5.213 4.350 0.077 0.000 0.267 81 E C -1.873 174.596 176.600 -0.218 0.000 0.963 81 E CA -0.625 55.651 56.400 -0.207 0.000 0.837 81 E CB 1.962 31.578 29.700 -0.140 0.000 1.183 81 E HN 0.851 nan 8.360 nan 0.000 0.403 82 L N 2.121 123.346 121.223 0.003 0.000 2.781 82 L HA 0.355 4.741 4.340 0.077 0.000 0.256 82 L C -0.657 176.233 176.870 0.034 0.000 0.930 82 L CA -0.448 54.405 54.840 0.022 0.000 0.967 82 L CB 2.161 44.228 42.059 0.014 0.000 1.551 82 L HN 0.531 nan 8.230 nan 0.000 0.445 83 R N 0.184 120.714 120.500 0.050 0.000 2.902 83 R HA 0.546 4.932 4.340 0.077 0.000 0.258 83 R C 0.632 176.973 176.300 0.069 0.000 1.071 83 R CA -0.483 55.648 56.100 0.051 0.000 1.024 83 R CB 2.116 32.442 30.300 0.043 0.000 1.184 83 R HN 0.651 nan 8.270 nan 0.000 0.492 84 S N 0.715 116.455 115.700 0.067 0.000 2.400 84 S HA -0.149 4.368 4.470 0.077 0.000 0.232 84 S C 1.011 175.664 174.600 0.089 0.000 1.025 84 S CA 1.609 59.857 58.200 0.081 0.000 0.993 84 S CB -0.130 63.114 63.200 0.072 0.000 0.808 84 S HN 0.552 nan 8.310 nan 0.000 0.478 85 E N 1.090 121.338 120.200 0.080 0.000 2.338 85 E HA -0.066 4.330 4.350 0.077 0.000 0.197 85 E C 1.054 177.723 176.600 0.115 0.000 1.007 85 E CA 0.706 57.157 56.400 0.085 0.000 0.849 85 E CB -0.052 29.689 29.700 0.068 0.000 0.774 85 E HN 0.400 nan 8.360 nan 0.000 0.506 86 D N 0.481 120.962 120.400 0.134 0.000 2.363 86 D HA -0.032 4.654 4.640 0.077 0.000 0.226 86 D C -0.052 176.391 176.300 0.238 0.000 1.020 86 D CA 0.510 54.632 54.000 0.204 0.000 0.892 86 D CB 0.008 40.918 40.800 0.183 0.000 0.900 86 D HN 0.040 nan 8.370 nan 0.000 0.531 87 T N 1.466 116.118 114.554 0.164 0.000 2.817 87 T HA 0.413 4.809 4.350 0.077 0.000 0.295 87 T C 0.248 175.011 174.700 0.105 0.000 0.958 87 T CA 0.021 62.211 62.100 0.149 0.000 1.157 87 T CB 0.897 69.834 68.868 0.115 0.000 0.898 87 T HN 0.151 nan 8.240 nan 0.000 0.536 88 A N 3.252 126.124 122.820 0.087 0.000 2.483 88 A HA 0.621 4.988 4.320 0.077 0.000 0.294 88 A C -1.271 176.194 177.584 -0.197 0.000 1.077 88 A CA -0.761 51.208 52.037 -0.114 0.000 0.633 88 A CB 0.786 19.609 19.000 -0.295 0.000 1.318 88 A HN 0.545 nan 8.150 nan 0.000 0.455 89 V N 0.965 120.703 119.914 -0.293 0.000 2.407 89 V HA 0.498 4.664 4.120 0.077 0.000 0.278 89 V C -1.257 174.535 176.094 -0.503 0.000 1.037 89 V CA -0.037 62.074 62.300 -0.317 0.000 0.900 89 V CB 0.692 32.320 31.823 -0.324 0.000 0.983 89 V HN 0.641 nan 8.190 nan 0.000 0.459 90 Y N 4.654 124.833 120.300 -0.202 0.000 2.335 90 Y HA 0.673 5.268 4.550 0.075 0.000 0.338 90 Y C -0.232 175.617 175.900 -0.084 0.000 0.977 90 Y CA -0.661 57.429 58.100 -0.018 0.000 1.114 90 Y CB 1.364 39.890 38.460 0.110 0.000 1.182 90 Y HN 0.491 nan 8.280 nan 0.000 0.463 91 F N 1.729 121.862 119.950 0.305 0.000 2.541 91 F HA 0.698 5.275 4.527 0.082 0.000 0.331 91 F C -0.036 175.710 175.800 -0.090 0.000 1.057 91 F CA -1.180 56.938 58.000 0.198 0.000 0.975 91 F CB 1.327 40.562 39.000 0.391 0.000 1.246 91 F HN 0.503 nan 8.300 nan 0.000 0.484 92 c N 0.647 119.155 118.600 -0.153 0.000 2.493 92 c HA 0.994 5.610 4.570 0.077 0.000 0.326 92 c C -0.503 173.308 174.090 -0.464 0.000 1.200 92 c CA -0.920 54.950 56.329 -0.765 0.000 1.739 92 c CB 0.440 42.270 42.510 -1.134 0.000 2.300 92 c HN 1.074 nan 8.230 nan 0.000 0.500 93 A N 2.797 125.260 122.820 -0.596 0.000 2.427 93 A HA 0.811 5.178 4.320 0.077 0.000 0.298 93 A C -0.459 176.890 177.584 -0.391 0.000 1.036 93 A CA -0.594 51.053 52.037 -0.649 0.000 0.701 93 A CB 1.023 19.231 19.000 -1.320 0.000 1.250 93 A HN 1.118 nan 8.150 nan 0.000 0.412 94 R N 2.045 122.395 120.500 -0.250 0.000 2.490 94 R HA 0.486 4.873 4.340 0.077 0.000 0.278 94 R C -0.598 175.603 176.300 -0.165 0.000 1.069 94 R CA 0.339 56.358 56.100 -0.136 0.000 1.080 94 R CB 0.340 30.559 30.300 -0.135 0.000 1.030 94 R HN 0.865 nan 8.270 nan 0.000 0.491 95 E N 1.005 121.172 120.200 -0.054 0.000 8.389 95 E HA -0.288 4.108 4.350 0.077 0.000 0.468 95 E C 0.019 176.594 176.600 -0.042 0.000 0.993 95 E CA 0.909 57.300 56.400 -0.014 0.000 1.743 95 E CB -0.573 29.028 29.700 -0.165 0.000 0.996 95 E HN 0.866 nan 8.360 nan 0.000 0.262 96 Y N 1.061 121.382 120.300 0.035 0.000 2.384 96 Y HA -0.118 4.478 4.550 0.077 0.000 0.289 96 Y C 1.139 176.933 175.900 -0.176 0.000 1.152 96 Y CA 1.776 59.801 58.100 -0.124 0.000 1.258 96 Y CB -0.181 38.188 38.460 -0.152 0.000 0.979 96 Y HN 0.475 nan 8.280 nan 0.000 0.549 97 D N -1.708 118.180 120.400 -0.853 0.000 2.538 97 D HA 0.221 4.907 4.640 0.077 0.000 0.231 97 D C -0.319 175.735 176.300 -0.410 0.000 1.229 97 D CA -0.176 53.444 54.000 -0.633 0.000 0.828 97 D CB -0.056 40.254 40.800 -0.816 0.000 1.035 97 D HN 0.345 nan 8.370 nan 0.000 0.495 102 Y N -1.255 118.971 120.300 -0.124 0.000 2.433 102 Y HA 0.599 5.195 4.550 0.076 0.000 0.337 102 Y C -0.914 174.943 175.900 -0.071 0.000 1.026 102 Y CA -1.212 56.879 58.100 -0.015 0.000 1.037 102 Y CB 0.989 39.398 38.460 -0.085 0.000 1.245 102 Y HN 0.302 nan 8.280 nan 0.000 0.443 103 W N 1.024 122.351 121.300 0.045 0.000 2.706 103 W HA 0.744 5.449 4.660 0.075 0.000 0.346 103 W C 0.451 177.008 176.519 0.062 0.000 1.071 103 W CA -1.156 56.188 57.345 -0.002 0.000 1.206 103 W CB 1.513 30.903 29.460 -0.118 0.000 1.413 103 W HN 0.721 nan 8.180 nan 0.000 0.542 104 G N 1.004 110.005 108.800 0.336 0.000 2.580 104 G HA2 0.218 4.224 3.960 0.077 0.000 0.278 104 G HA3 0.218 4.224 3.960 0.077 0.000 0.278 104 G C 0.686 175.815 174.900 0.383 0.000 1.212 104 G CA -0.427 44.829 45.100 0.260 0.000 0.939 104 G HN 0.542 nan 8.290 nan 0.000 0.513 105 Q N -0.201 119.750 119.800 0.252 0.000 2.364 105 Q HA 0.185 4.571 4.340 0.077 0.000 0.207 105 Q C 0.893 177.040 176.000 0.244 0.000 0.970 105 Q CA 1.110 57.060 55.803 0.245 0.000 0.888 105 Q CB -0.429 28.383 28.738 0.123 0.000 0.951 105 Q HN 1.816 nan 8.270 nan 0.000 0.469 106 G N 0.032 108.900 108.800 0.114 0.000 2.692 106 G HA2 -0.126 3.880 3.960 0.077 0.000 0.686 106 G HA3 -0.126 3.880 3.960 0.077 0.000 0.686 106 G C -0.905 173.860 174.900 -0.226 0.000 1.243 106 G CA -0.261 44.580 45.100 -0.432 0.000 0.782 106 G HN 0.233 nan 8.290 nan 0.000 0.625 107 T N 1.455 115.886 114.554 -0.203 0.000 2.881 107 T HA 0.505 4.901 4.350 0.077 0.000 0.291 107 T C -0.199 174.492 174.700 -0.016 0.000 0.990 107 T CA -0.464 61.606 62.100 -0.050 0.000 0.976 107 T CB 1.612 70.510 68.868 0.050 0.000 0.970 107 T HN 1.255 nan 8.240 nan 0.000 0.438 108 L N 5.479 126.682 121.223 -0.033 0.000 2.278 108 L HA 0.583 4.969 4.340 0.077 0.000 0.287 108 L C -0.799 176.096 176.870 0.041 0.000 1.072 108 L CA -0.108 54.728 54.840 -0.007 0.000 0.819 108 L CB 0.332 42.364 42.059 -0.046 0.000 1.176 108 L HN 0.431 nan 8.230 nan 0.000 0.435 109 V N 4.747 124.741 119.914 0.133 0.000 2.370 109 V HA 0.452 4.618 4.120 0.077 0.000 0.283 109 V C 0.225 176.378 176.094 0.098 0.000 1.023 109 V CA -0.430 61.936 62.300 0.110 0.000 0.857 109 V CB 1.465 33.369 31.823 0.134 0.000 0.985 109 V HN 0.849 nan 8.190 nan 0.000 0.443 110 T N 4.722 119.300 114.554 0.039 0.000 2.758 110 T HA 0.450 4.846 4.350 0.077 0.000 0.285 110 T C -0.187 174.558 174.700 0.074 0.000 0.981 110 T CA -0.331 61.797 62.100 0.046 0.000 0.965 110 T CB 1.409 70.257 68.868 -0.033 0.000 0.927 110 T HN 0.332 nan 8.240 nan 0.000 0.448 111 V N 3.733 123.710 119.914 0.104 0.000 2.364 111 V HA 0.707 4.873 4.120 0.077 0.000 0.272 111 V C 0.256 176.432 176.094 0.136 0.000 1.036 111 V CA -0.256 62.105 62.300 0.102 0.000 0.880 111 V CB 0.818 32.697 31.823 0.093 0.000 0.991 111 V HN 0.954 nan 8.190 nan 0.000 0.460 112 S N 2.971 118.761 115.700 0.150 0.000 2.565 112 S HA 0.331 4.847 4.470 0.077 0.000 0.274 112 S C 0.498 175.192 174.600 0.156 0.000 1.144 112 S CA 0.094 58.407 58.200 0.189 0.000 0.849 112 S CB 2.013 65.431 63.200 0.363 0.000 1.103 112 S HN 0.940 nan 8.310 nan 0.000 0.455 113 S N 2.041 117.805 115.700 0.106 0.000 2.556 113 S HA 0.517 5.033 4.470 0.077 0.000 0.216 113 S C 0.807 175.443 174.600 0.060 0.000 0.970 113 S CA 0.206 58.448 58.200 0.071 0.000 0.912 113 S CB -0.120 63.102 63.200 0.038 0.000 0.790 113 S HN 1.216 nan 8.310 nan 0.000 0.504 114 A N 1.722 124.584 122.820 0.069 0.000 2.386 114 A HA 0.601 4.967 4.320 0.077 0.000 0.248 114 A C 0.479 178.129 177.584 0.110 0.000 1.082 114 A CA -0.292 51.724 52.037 -0.035 0.000 0.789 114 A CB 0.298 19.059 19.000 -0.398 0.000 1.025 114 A HN 0.398 nan 8.150 nan 0.000 0.490 115 S N 0.631 116.363 115.700 0.054 0.000 2.564 115 S HA 0.337 4.854 4.470 0.077 0.000 0.278 115 S C 0.552 175.320 174.600 0.280 0.000 1.333 115 S CA -0.197 58.081 58.200 0.130 0.000 1.048 115 S CB -0.022 63.219 63.200 0.068 0.000 0.900 115 S HN 0.765 nan 8.310 nan 0.000 0.505 116 T N 4.667 119.382 114.554 0.269 0.000 2.913 116 T HA 0.334 4.730 4.350 0.077 0.000 0.297 116 T C -0.192 174.675 174.700 0.277 0.000 1.029 116 T CA -0.134 62.154 62.100 0.313 0.000 1.104 116 T CB 0.480 69.458 68.868 0.182 0.000 0.964 116 T HN 0.623 nan 8.240 nan 0.000 0.532 117 K N 1.118 121.727 120.400 0.348 0.000 2.565 117 K HA 0.510 4.876 4.320 0.077 0.000 0.251 117 K C -0.115 176.653 176.600 0.280 0.000 0.956 117 K CA -0.673 55.774 56.287 0.266 0.000 0.809 117 K CB 1.367 33.997 32.500 0.216 0.000 1.267 117 K HN 0.765 nan 8.250 nan 0.000 0.438 118 G N 3.791 112.718 108.800 0.211 0.000 2.503 118 G HA2 0.341 4.347 3.960 0.077 0.000 0.257 118 G HA3 0.341 4.347 3.960 0.077 0.000 0.257 118 G C -2.355 172.571 174.900 0.045 0.000 1.214 118 G CA -0.922 44.274 45.100 0.160 0.000 0.839 118 G HN 0.450 nan 8.290 nan 0.000 0.559 119 P HA 0.279 nan 4.420 nan 0.000 0.278 119 P C -0.508 176.730 177.300 -0.102 0.000 1.258 119 P CA -0.424 62.647 63.100 -0.048 0.000 0.811 119 P CB 1.517 33.110 31.700 -0.178 0.000 1.063 120 S N -0.142 115.467 115.700 -0.152 0.000 2.475 120 S HA 0.439 4.956 4.470 0.077 0.000 0.298 120 S C -0.252 173.996 174.600 -0.587 0.000 1.119 120 S CA -0.601 57.369 58.200 -0.383 0.000 1.085 120 S CB 0.954 63.924 63.200 -0.384 0.000 1.028 120 S HN 0.213 nan 8.310 nan 0.000 0.489 121 V N 4.176 123.679 119.914 -0.684 0.000 2.407 121 V HA 0.521 4.688 4.120 0.077 0.000 0.291 121 V C -1.304 174.455 176.094 -0.559 0.000 1.018 121 V CA -0.583 61.416 62.300 -0.501 0.000 0.842 121 V CB 0.459 32.125 31.823 -0.263 0.000 0.996 121 V HN 0.732 nan 8.190 nan 0.000 0.426 122 F N 6.165 126.134 119.950 0.032 0.000 2.495 122 F HA 0.632 5.206 4.527 0.078 0.000 0.327 122 F C -2.092 173.742 175.800 0.056 0.000 1.103 122 F CA -3.056 54.968 58.000 0.039 0.000 0.949 122 F CB 1.956 40.980 39.000 0.041 0.000 1.142 122 F HN 0.274 nan 8.300 nan 0.000 0.457 123 P HA 0.201 nan 4.420 nan 0.000 0.275 123 P C -0.847 176.560 177.300 0.178 0.000 1.227 123 P CA -0.114 63.100 63.100 0.189 0.000 0.781 123 P CB 1.366 33.161 31.700 0.158 0.000 0.906 124 L N 2.534 123.862 121.223 0.175 0.000 2.321 124 L HA 0.413 4.799 4.340 0.077 0.000 0.272 124 L C 0.881 177.816 176.870 0.109 0.000 1.050 124 L CA -0.810 54.109 54.840 0.131 0.000 0.893 124 L CB 0.704 42.845 42.059 0.136 0.000 1.272 124 L HN 0.385 nan 8.230 nan 0.000 0.435 125 A N 4.935 127.808 122.820 0.089 0.000 2.425 125 A HA 0.557 4.923 4.320 0.077 0.000 0.249 125 A C -2.297 175.315 177.584 0.047 0.000 1.084 125 A CA -0.941 51.141 52.037 0.074 0.000 0.781 125 A CB -0.224 18.817 19.000 0.069 0.000 1.019 125 A HN 0.361 nan 8.150 nan 0.000 0.490 126 P HA 0.391 nan 4.420 nan 0.000 0.279 126 P C -0.241 177.072 177.300 0.022 0.000 1.239 126 P CA -0.077 63.032 63.100 0.015 0.000 0.789 126 P CB 1.357 33.059 31.700 0.003 0.000 0.933 127 S N -0.250 115.458 115.700 0.014 0.000 2.727 127 S HA 0.328 4.845 4.470 0.077 0.000 0.278 127 S C 1.038 175.644 174.600 0.009 0.000 1.186 127 S CA 0.065 58.273 58.200 0.015 0.000 0.836 127 S CB 0.419 63.629 63.200 0.016 0.000 1.186 127 S HN 0.288 nan 8.310 nan 0.000 0.499 128 S N 0.539 116.244 115.700 0.009 0.000 2.442 128 S HA -0.042 4.474 4.470 0.077 0.000 0.236 128 S C 1.260 175.863 174.600 0.004 0.000 1.007 128 S CA 0.602 58.805 58.200 0.006 0.000 0.965 128 S CB -0.546 62.658 63.200 0.007 0.000 0.773 128 S HN 0.595 nan 8.310 nan 0.000 0.504 129 K N 1.763 122.165 120.400 0.005 0.000 2.432 129 K HA 0.136 4.503 4.320 0.077 0.000 0.196 129 K C 1.612 178.213 176.600 0.003 0.000 1.038 129 K CA 0.974 57.263 56.287 0.004 0.000 0.986 129 K CB -0.104 32.399 32.500 0.004 0.000 0.782 129 K HN 0.666 nan 8.250 nan 0.000 0.485 130 S N -0.445 115.256 115.700 0.001 0.000 2.749 130 S HA 0.042 4.558 4.470 0.077 0.000 0.246 130 S C 0.289 174.883 174.600 -0.010 0.000 1.023 130 S CA -0.627 57.571 58.200 -0.003 0.000 1.012 130 S CB 0.002 63.200 63.200 -0.004 0.000 0.942 130 S HN 0.104 nan 8.310 nan 0.000 0.531 131 T N -0.481 114.069 114.554 -0.006 0.000 2.963 131 T HA 0.600 4.996 4.350 0.077 0.000 0.343 131 T C 0.054 174.750 174.700 -0.006 0.000 1.146 131 T CA -0.436 61.658 62.100 -0.009 0.000 1.016 131 T CB 1.234 70.100 68.868 -0.004 0.000 1.046 131 T HN 0.114 nan 8.240 nan 0.000 0.496 132 S N 2.460 118.156 115.700 -0.007 0.000 2.484 132 S HA 0.529 5.045 4.470 0.077 0.000 0.256 132 S C 1.471 176.069 174.600 -0.004 0.000 1.223 132 S CA -0.029 58.168 58.200 -0.004 0.000 1.002 132 S CB -0.397 62.801 63.200 -0.003 0.000 1.043 132 S HN 1.105 nan 8.310 nan 0.000 0.517 133 G N -0.461 108.337 108.800 -0.003 0.000 2.662 133 G HA2 0.405 4.411 3.960 0.077 0.000 0.285 133 G HA3 0.405 4.411 3.960 0.077 0.000 0.285 133 G C 1.012 175.910 174.900 -0.004 0.000 0.672 133 G CA 0.283 45.381 45.100 -0.002 0.000 2.098 133 G HN 1.566 nan 8.290 nan 0.000 0.538 134 G N 0.768 109.566 108.800 -0.003 0.000 2.217 134 G HA2 -0.175 3.831 3.960 0.077 0.000 0.246 134 G HA3 -0.175 3.831 3.960 0.077 0.000 0.246 134 G C 0.651 175.547 174.900 -0.008 0.000 0.990 134 G CA 0.888 45.986 45.100 -0.003 0.000 0.627 134 G HN 1.780 nan 8.290 nan 0.000 0.522 135 T N -1.614 112.931 114.554 -0.014 0.000 2.912 135 T HA 0.905 5.301 4.350 0.077 0.000 0.288 135 T C -0.201 174.480 174.700 -0.032 0.000 1.030 135 T CA 0.593 62.678 62.100 -0.026 0.000 1.020 135 T CB 2.267 71.116 68.868 -0.033 0.000 1.056 135 T HN 1.812 nan 8.240 nan 0.000 0.480 136 A N 1.475 124.264 122.820 -0.052 0.000 2.374 136 A HA 0.935 5.301 4.320 0.077 0.000 0.317 136 A C -0.090 177.431 177.584 -0.105 0.000 1.094 136 A CA -0.801 51.199 52.037 -0.061 0.000 0.765 136 A CB 1.244 20.213 19.000 -0.052 0.000 1.268 136 A HN 1.534 nan 8.150 nan 0.000 0.438 137 A N 1.032 123.799 122.820 -0.089 0.000 2.337 137 A HA 0.849 5.215 4.320 0.077 0.000 0.329 137 A C -0.717 176.798 177.584 -0.117 0.000 1.146 137 A CA -0.424 51.546 52.037 -0.112 0.000 0.800 137 A CB 0.614 19.583 19.000 -0.051 0.000 1.220 137 A HN 2.044 nan 8.150 nan 0.000 0.472 138 L N -0.893 120.223 121.223 -0.179 0.000 2.568 138 L HA 1.062 5.448 4.340 0.077 0.000 0.257 138 L C -0.087 176.703 176.870 -0.133 0.000 1.024 138 L CA 0.100 54.865 54.840 -0.125 0.000 0.854 138 L CB 1.316 43.276 42.059 -0.165 0.000 1.460 138 L HN 1.425 nan 8.230 nan 0.000 0.409 139 G N -1.239 107.614 108.800 0.088 0.000 2.490 139 G HA2 0.576 4.582 3.960 0.077 0.000 0.308 139 G HA3 0.576 4.582 3.960 0.077 0.000 0.308 139 G C -1.969 173.225 174.900 0.488 0.000 1.286 139 G CA -0.267 45.020 45.100 0.312 0.000 0.825 139 G HN 0.828 nan 8.290 nan 0.000 0.479 140 c N -0.534 118.351 118.600 0.475 0.000 2.547 140 c HA 0.708 5.324 4.570 0.077 0.000 0.313 140 c C -0.510 173.700 174.090 0.200 0.000 1.191 140 c CA -0.524 55.959 56.329 0.257 0.000 1.474 140 c CB 0.890 43.448 42.510 0.080 0.000 2.081 140 c HN 0.747 nan 8.230 nan 0.000 0.476 141 L N 4.409 125.737 121.223 0.175 0.000 2.264 141 L HA 0.596 4.983 4.340 0.077 0.000 0.287 141 L C -0.518 176.417 176.870 0.109 0.000 1.039 141 L CA 0.256 55.204 54.840 0.181 0.000 0.829 141 L CB 0.809 43.019 42.059 0.251 0.000 1.211 141 L HN 0.527 nan 8.230 nan 0.000 0.427 142 V N 5.917 125.889 119.914 0.096 0.000 2.334 142 V HA 0.429 4.595 4.120 0.077 0.000 0.267 142 V C 0.194 176.393 176.094 0.174 0.000 1.040 142 V CA -0.546 61.775 62.300 0.035 0.000 0.866 142 V CB 0.750 32.556 31.823 -0.028 0.000 1.019 142 V HN 0.732 nan 8.190 nan 0.000 0.468 143 K N 2.870 123.352 120.400 0.136 0.000 2.328 143 K HA 0.418 4.784 4.320 0.077 0.000 0.246 143 K C -0.795 175.926 176.600 0.202 0.000 0.955 143 K CA -0.647 55.766 56.287 0.211 0.000 0.817 143 K CB 1.360 34.010 32.500 0.249 0.000 1.208 143 K HN 0.659 nan 8.250 nan 0.000 0.432 144 D N 2.154 122.645 120.400 0.151 0.000 2.927 144 D HA -0.225 4.461 4.640 0.077 0.000 0.236 144 D C -1.206 175.182 176.300 0.145 0.000 1.163 144 D CA 1.263 55.319 54.000 0.093 0.000 0.801 144 D CB -1.341 39.517 40.800 0.095 0.000 0.975 144 D HN 0.478 nan 8.370 nan 0.000 0.413 145 Y N -1.485 118.856 120.300 0.068 0.000 2.576 145 Y HA 0.806 5.398 4.550 0.069 0.000 0.346 145 Y C -1.178 174.878 175.900 0.259 0.000 1.018 145 Y CA -1.813 56.292 58.100 0.007 0.000 1.050 145 Y CB 1.631 39.895 38.460 -0.326 0.000 1.280 145 Y HN -0.033 nan 8.280 nan 0.000 0.474 146 F N 3.876 123.978 119.950 0.253 0.000 2.635 146 F HA 0.682 5.225 4.527 0.027 0.000 0.314 146 F C -3.006 173.054 175.800 0.433 0.000 1.119 146 F CA -2.116 56.080 58.000 0.326 0.000 1.000 146 F CB 2.452 41.560 39.000 0.181 0.000 1.278 146 F HN 0.448 nan 8.300 nan 0.000 0.446 147 P HA 0.310 nan 4.420 nan 0.000 0.341 147 P C -1.049 176.207 177.300 -0.073 0.000 1.297 147 P CA -0.186 62.398 63.100 -0.860 0.000 0.761 147 P CB 1.431 32.519 31.700 -1.021 0.000 1.574 148 E N -0.119 119.920 120.200 -0.269 0.000 2.280 148 E HA 0.367 4.763 4.350 0.077 0.000 0.264 148 E C -1.902 174.666 176.600 -0.053 0.000 1.064 148 E CA -1.580 54.746 56.400 -0.123 0.000 0.900 148 E CB 0.423 29.918 29.700 -0.342 0.000 1.123 148 E HN 0.425 nan 8.360 nan 0.000 0.418 149 P HA 0.321 nan 4.420 nan 0.000 0.288 149 P C -1.289 176.040 177.300 0.048 0.000 1.297 149 P CA -0.552 62.555 63.100 0.012 0.000 0.864 149 P CB 1.596 33.281 31.700 -0.024 0.000 1.237 150 V N -0.773 119.106 119.914 -0.058 0.000 2.789 150 V HA 0.498 4.665 4.120 0.077 0.000 0.311 150 V C -0.655 175.375 176.094 -0.105 0.000 1.073 150 V CA -0.333 61.869 62.300 -0.163 0.000 0.921 150 V CB 2.155 33.620 31.823 -0.597 0.000 1.009 150 V HN 0.604 nan 8.190 nan 0.000 0.426 151 T N 4.882 119.382 114.554 -0.089 0.000 2.859 151 T HA 0.718 5.114 4.350 0.077 0.000 0.281 151 T C -0.963 173.690 174.700 -0.079 0.000 1.005 151 T CA -0.295 61.769 62.100 -0.061 0.000 1.025 151 T CB 1.482 70.323 68.868 -0.045 0.000 0.977 151 T HN 0.579 nan 8.240 nan 0.000 0.458 152 V N 3.179 123.064 119.914 -0.049 0.000 2.638 152 V HA 0.772 4.939 4.120 0.077 0.000 0.306 152 V C -0.269 175.797 176.094 -0.046 0.000 1.052 152 V CA -0.900 61.353 62.300 -0.078 0.000 0.885 152 V CB 1.763 33.574 31.823 -0.021 0.000 0.999 152 V HN 1.038 nan 8.190 nan 0.000 0.424 153 S N 2.359 117.973 115.700 -0.143 0.000 2.595 153 S HA 0.829 5.346 4.470 0.077 0.000 0.281 153 S C -1.818 172.647 174.600 -0.224 0.000 1.117 153 S CA -0.812 57.360 58.200 -0.047 0.000 0.873 153 S CB 1.864 65.052 63.200 -0.019 0.000 1.108 153 S HN 0.533 nan 8.310 nan 0.000 0.477 154 W N 1.133 122.444 121.300 0.019 0.000 2.587 154 W HA 0.551 5.258 4.660 0.080 0.000 0.324 154 W C -0.087 176.460 176.519 0.045 0.000 1.040 154 W CA -0.219 57.152 57.345 0.042 0.000 1.222 154 W CB 0.849 30.340 29.460 0.052 0.000 1.381 154 W HN 0.843 nan 8.180 nan 0.000 0.483 155 N N 1.998 120.817 118.700 0.198 0.000 2.714 155 N HA -0.240 4.546 4.740 0.077 0.000 0.252 155 N C 0.169 175.721 175.510 0.069 0.000 1.014 155 N CA 1.616 54.742 53.050 0.126 0.000 0.735 155 N CB -1.678 36.903 38.487 0.158 0.000 0.924 155 N HN 0.538 nan 8.380 nan 0.000 0.540 156 S N -2.732 112.984 115.700 0.027 0.000 3.587 156 S HA -0.158 4.359 4.470 0.077 0.000 0.337 156 S C 1.387 176.004 174.600 0.028 0.000 1.119 156 S CA 1.871 60.077 58.200 0.010 0.000 0.976 156 S CB -1.517 61.685 63.200 0.004 0.000 0.922 156 S HN 1.627 nan 8.310 nan 0.000 0.503 157 G N -0.595 108.238 108.800 0.055 0.000 2.194 157 G HA2 -0.121 3.885 3.960 0.077 0.000 0.236 157 G HA3 -0.121 3.885 3.960 0.077 0.000 0.236 157 G C 0.827 175.767 174.900 0.066 0.000 0.987 157 G CA 0.847 45.982 45.100 0.059 0.000 0.635 157 G HN 1.652 nan 8.290 nan 0.000 0.520 158 A N -0.859 122.004 122.820 0.072 0.000 2.014 158 A HA 0.573 4.939 4.320 0.077 0.000 0.218 158 A C 1.164 178.798 177.584 0.083 0.000 1.163 158 A CA 1.674 53.749 52.037 0.064 0.000 0.652 158 A CB 0.062 19.093 19.000 0.053 0.000 0.808 158 A HN 1.269 nan 8.150 nan 0.000 0.449 159 L N 1.034 122.336 121.223 0.132 0.000 2.295 159 L HA 0.485 4.871 4.340 0.077 0.000 0.281 159 L C 0.800 177.742 176.870 0.119 0.000 1.018 159 L CA 0.906 55.830 54.840 0.139 0.000 0.841 159 L CB 1.180 43.377 42.059 0.229 0.000 1.218 159 L HN 0.259 nan 8.230 nan 0.000 0.424 160 T N -1.007 113.575 114.554 0.047 0.000 2.992 160 T HA 0.171 4.567 4.350 0.077 0.000 0.255 160 T C 0.743 175.414 174.700 -0.047 0.000 0.938 160 T CA 0.380 62.491 62.100 0.018 0.000 0.895 160 T CB -0.084 68.799 68.868 0.025 0.000 1.221 160 T HN 0.461 nan 8.240 nan 0.000 0.512 161 S N 0.986 116.654 115.700 -0.052 0.000 2.531 161 S HA 0.459 4.975 4.470 0.077 0.000 0.279 161 S C 1.563 176.071 174.600 -0.154 0.000 1.305 161 S CA 0.692 58.842 58.200 -0.084 0.000 1.058 161 S CB -0.387 62.781 63.200 -0.053 0.000 0.899 161 S HN 1.478 nan 8.310 nan 0.000 0.493 162 G N 3.028 111.707 108.800 -0.202 0.000 2.153 162 G HA2 -0.207 3.799 3.960 0.077 0.000 0.252 162 G HA3 -0.207 3.799 3.960 0.077 0.000 0.252 162 G C 0.028 174.648 174.900 -0.467 0.000 0.994 162 G CA 0.225 45.140 45.100 -0.308 0.000 0.698 162 G HN 0.950 nan 8.290 nan 0.000 0.521 163 V N 2.088 121.751 119.914 -0.419 0.000 2.465 163 V HA 0.541 4.707 4.120 0.077 0.000 0.279 163 V C 0.039 175.887 176.094 -0.411 0.000 1.045 163 V CA -0.744 61.324 62.300 -0.388 0.000 0.938 163 V CB 1.445 33.157 31.823 -0.185 0.000 0.986 163 V HN 0.358 nan 8.190 nan 0.000 0.467 164 H N 2.304 121.285 119.070 -0.148 0.000 2.589 164 H HA 0.443 5.045 4.556 0.077 0.000 0.335 164 H C -0.429 174.771 175.328 -0.213 0.000 1.019 164 H CA -0.495 55.401 56.048 -0.253 0.000 1.213 164 H CB 1.931 31.448 29.762 -0.408 0.000 1.472 164 H HN 0.514 nan 8.280 nan 0.000 0.508 165 T N 5.272 119.793 114.554 -0.055 0.000 2.842 165 T HA 0.269 4.666 4.350 0.077 0.000 0.308 165 T C 0.282 174.966 174.700 -0.027 0.000 1.041 165 T CA -0.550 61.579 62.100 0.050 0.000 0.964 165 T CB -0.170 68.762 68.868 0.107 0.000 0.972 165 T HN 0.188 nan 8.240 nan 0.000 0.460 166 F N 3.747 123.762 119.950 0.108 0.000 2.506 166 F HA 0.305 4.877 4.527 0.076 0.000 0.351 166 F C -1.514 174.335 175.800 0.081 0.000 1.136 166 F CA -1.929 56.118 58.000 0.079 0.000 1.298 166 F CB -0.108 38.937 39.000 0.075 0.000 1.145 166 F HN 0.328 nan 8.300 nan 0.000 0.593 167 P HA 0.139 nan 4.420 nan 0.000 0.269 167 P C -0.823 176.599 177.300 0.204 0.000 1.209 167 P CA -0.234 62.971 63.100 0.175 0.000 0.776 167 P CB 0.510 32.292 31.700 0.136 0.000 0.876 168 A N 2.372 125.302 122.820 0.183 0.000 2.406 168 A HA 0.453 4.819 4.320 0.077 0.000 0.243 168 A C 0.128 177.836 177.584 0.207 0.000 1.082 168 A CA -0.189 51.978 52.037 0.217 0.000 0.786 168 A CB -0.099 19.037 19.000 0.227 0.000 1.029 168 A HN 0.455 nan 8.150 nan 0.000 0.495 169 V N -0.320 119.711 119.914 0.195 0.000 2.715 169 V HA 0.730 4.897 4.120 0.077 0.000 0.310 169 V C -0.397 175.770 176.094 0.122 0.000 1.054 169 V CA -1.020 61.363 62.300 0.138 0.000 0.928 169 V CB 1.344 33.211 31.823 0.073 0.000 1.007 169 V HN 0.928 nan 8.190 nan 0.000 0.437 170 L N 3.237 124.486 121.223 0.043 0.000 2.264 170 L HA 0.547 4.934 4.340 0.077 0.000 0.289 170 L C 0.213 177.012 176.870 -0.117 0.000 1.044 170 L CA 0.435 55.194 54.840 -0.134 0.000 0.807 170 L CB 1.021 43.006 42.059 -0.124 0.000 1.192 170 L HN 0.907 nan 8.230 nan 0.000 0.425 171 Q N 2.278 121.982 119.800 -0.160 0.000 2.237 171 Q HA 0.298 4.684 4.340 0.077 0.000 0.219 171 Q C 1.113 177.045 176.000 -0.113 0.000 0.999 171 Q CA -0.282 55.459 55.803 -0.105 0.000 0.959 171 Q CB 1.274 29.959 28.738 -0.088 0.000 1.173 171 Q HN 0.808 nan 8.270 nan 0.000 0.527 172 S N 0.329 115.981 115.700 -0.080 0.000 2.368 172 S HA -0.172 4.344 4.470 0.077 0.000 0.225 172 S C 1.826 176.369 174.600 -0.094 0.000 1.030 172 S CA 1.556 59.711 58.200 -0.075 0.000 0.999 172 S CB -0.305 62.863 63.200 -0.053 0.000 0.844 172 S HN 0.771 nan 8.310 nan 0.000 0.459 173 S N 0.716 116.360 115.700 -0.094 0.000 2.528 173 S HA 0.084 4.601 4.470 0.077 0.000 0.244 173 S C 1.580 176.086 174.600 -0.157 0.000 0.982 173 S CA 1.070 59.207 58.200 -0.104 0.000 0.953 173 S CB -0.714 62.437 63.200 -0.081 0.000 0.754 173 S HN 0.893 nan 8.310 nan 0.000 0.529 174 G N -0.296 108.386 108.800 -0.197 0.000 2.157 174 G HA2 -0.189 3.817 3.960 0.077 0.000 0.248 174 G HA3 -0.189 3.817 3.960 0.077 0.000 0.248 174 G C -0.214 174.460 174.900 -0.377 0.000 0.979 174 G CA 0.254 45.185 45.100 -0.282 0.000 0.650 174 G HN 0.459 nan 8.290 nan 0.000 0.529 175 L N -0.335 120.707 121.223 -0.302 0.000 2.358 175 L HA 0.789 5.175 4.340 0.077 0.000 0.268 175 L C 0.467 177.085 176.870 -0.420 0.000 1.032 175 L CA -1.824 52.856 54.840 -0.267 0.000 0.805 175 L CB 0.663 42.652 42.059 -0.117 0.000 1.253 175 L HN 0.125 nan 8.230 nan 0.000 0.452 176 Y N -0.371 119.734 120.300 -0.326 0.000 2.403 176 Y HA 0.640 5.230 4.550 0.067 0.000 0.323 176 Y C 0.496 176.115 175.900 -0.467 0.000 1.226 176 Y CA -0.214 57.578 58.100 -0.514 0.000 1.235 176 Y CB 1.855 39.750 38.460 -0.941 0.000 1.248 176 Y HN 0.511 nan 8.280 nan 0.000 0.489 177 S N 1.898 117.611 115.700 0.021 0.000 2.533 177 S HA 0.818 5.334 4.470 0.077 0.000 0.271 177 S C -1.963 172.784 174.600 0.246 0.000 1.143 177 S CA -0.599 57.705 58.200 0.173 0.000 0.891 177 S CB 0.621 63.885 63.200 0.106 0.000 1.105 177 S HN 0.655 nan 8.310 nan 0.000 0.468 178 L N 0.620 122.013 121.223 0.283 0.000 2.838 178 L HA 0.930 5.316 4.340 0.077 0.000 0.266 178 L C -0.905 176.093 176.870 0.214 0.000 1.040 178 L CA -0.497 54.489 54.840 0.243 0.000 0.906 178 L CB 1.319 43.547 42.059 0.283 0.000 1.501 178 L HN 0.443 nan 8.230 nan 0.000 0.407 179 S N -0.175 115.669 115.700 0.241 0.000 2.568 179 S HA 0.853 5.369 4.470 0.077 0.000 0.293 179 S C -1.160 173.677 174.600 0.395 0.000 1.089 179 S CA -0.574 57.785 58.200 0.265 0.000 0.945 179 S CB 1.801 65.109 63.200 0.180 0.000 1.077 179 S HN 0.868 nan 8.310 nan 0.000 0.485 180 S N 1.570 117.496 115.700 0.376 0.000 2.594 180 S HA 0.760 5.276 4.470 0.077 0.000 0.296 180 S C -0.781 174.070 174.600 0.419 0.000 1.124 180 S CA -0.575 57.883 58.200 0.429 0.000 1.011 180 S CB 0.574 64.071 63.200 0.495 0.000 1.016 180 S HN 0.741 nan 8.310 nan 0.000 0.485 181 V N 2.331 122.394 119.914 0.249 0.000 3.074 181 V HA 1.008 5.174 4.120 0.077 0.000 0.314 181 V C -1.016 174.908 176.094 -0.283 0.000 1.117 181 V CA -0.665 61.654 62.300 0.031 0.000 1.014 181 V CB 1.668 33.582 31.823 0.152 0.000 1.057 181 V HN 0.632 nan 8.190 nan 0.000 0.438 182 V N 0.765 120.405 119.914 -0.457 0.000 3.087 182 V HA 0.741 4.908 4.120 0.077 0.000 0.306 182 V C -0.220 175.634 176.094 -0.401 0.000 1.187 182 V CA 0.026 61.986 62.300 -0.567 0.000 0.999 182 V CB 2.408 33.657 31.823 -0.956 0.000 1.049 182 V HN 1.247 nan 8.190 nan 0.000 0.431 183 T N 0.488 114.849 114.554 -0.322 0.000 2.792 183 T HA 0.863 5.259 4.350 0.077 0.000 0.280 183 T C -0.486 174.082 174.700 -0.220 0.000 0.990 183 T CA -0.620 61.345 62.100 -0.226 0.000 0.960 183 T CB 1.490 70.273 68.868 -0.141 0.000 0.939 183 T HN 1.172 nan 8.240 nan 0.000 0.439 184 V N -0.681 119.112 119.914 -0.202 0.000 3.156 184 V HA 0.877 5.043 4.120 0.077 0.000 0.311 184 V C -3.221 172.837 176.094 -0.060 0.000 1.208 184 V CA -3.369 58.853 62.300 -0.131 0.000 1.063 184 V CB 1.364 33.083 31.823 -0.173 0.000 1.098 184 V HN 0.608 nan 8.190 nan 0.000 0.452 185 P HA 0.280 nan 4.420 nan 0.000 0.276 185 P C 0.798 178.107 177.300 0.015 0.000 1.230 185 P CA 0.272 63.375 63.100 0.006 0.000 0.776 185 P CB 1.185 32.900 31.700 0.024 0.000 0.888 186 S N 1.374 117.077 115.700 0.005 0.000 2.419 186 S HA -0.166 4.350 4.470 0.077 0.000 0.233 186 S C 1.762 176.379 174.600 0.029 0.000 1.016 186 S CA 1.406 59.613 58.200 0.012 0.000 0.974 186 S CB -1.327 61.876 63.200 0.004 0.000 0.786 186 S HN 0.508 nan 8.310 nan 0.000 0.492 187 S N 2.052 117.768 115.700 0.026 0.000 2.507 187 S HA -0.040 4.476 4.470 0.077 0.000 0.235 187 S C 1.730 176.354 174.600 0.040 0.000 0.988 187 S CA 0.860 59.077 58.200 0.028 0.000 0.944 187 S CB -0.731 62.482 63.200 0.020 0.000 0.762 187 S HN 0.778 nan 8.310 nan 0.000 0.526 188 S N 0.797 116.534 115.700 0.062 0.000 2.556 188 S HA 0.304 4.820 4.470 0.077 0.000 0.216 188 S C 1.488 176.154 174.600 0.111 0.000 0.970 188 S CA -0.315 57.932 58.200 0.080 0.000 0.912 188 S CB -0.672 62.593 63.200 0.108 0.000 0.790 188 S HN 0.505 nan 8.310 nan 0.000 0.504 189 L N 1.154 122.449 121.223 0.120 0.000 2.353 189 L HA 0.064 4.450 4.340 0.077 0.000 0.220 189 L C 2.586 179.510 176.870 0.090 0.000 1.133 189 L CA 1.154 56.079 54.840 0.142 0.000 0.798 189 L CB -0.755 41.367 42.059 0.104 0.000 0.922 189 L HN 0.565 nan 8.230 nan 0.000 0.445 190 G N -1.004 107.830 108.800 0.056 0.000 2.683 190 G HA2 -0.101 3.905 3.960 0.077 0.000 0.213 190 G HA3 -0.101 3.905 3.960 0.077 0.000 0.213 190 G C 1.486 176.396 174.900 0.018 0.000 1.142 190 G CA 1.003 46.124 45.100 0.035 0.000 0.793 190 G HN 0.444 nan 8.290 nan 0.000 0.534 191 T N -3.717 110.842 114.554 0.008 0.000 2.969 191 T HA 0.264 4.661 4.350 0.077 0.000 0.258 191 T C 0.662 175.324 174.700 -0.062 0.000 0.962 191 T CA -0.268 61.821 62.100 -0.018 0.000 0.903 191 T CB 0.527 69.387 68.868 -0.012 0.000 1.177 191 T HN -0.011 nan 8.240 nan 0.000 0.511 192 Q N 1.790 121.531 119.800 -0.097 0.000 2.227 192 Q HA 0.602 4.988 4.340 0.077 0.000 0.245 192 Q C -0.720 175.039 176.000 -0.401 0.000 0.926 192 Q CA -0.047 55.594 55.803 -0.269 0.000 0.895 192 Q CB 1.432 29.962 28.738 -0.346 0.000 1.230 192 Q HN 0.174 nan 8.270 nan 0.000 0.450 193 T N 2.052 116.314 114.554 -0.487 0.000 2.807 193 T HA 0.571 4.968 4.350 0.077 0.000 0.279 193 T C -1.093 173.330 174.700 -0.462 0.000 0.993 193 T CA -0.331 61.565 62.100 -0.341 0.000 0.970 193 T CB 0.273 69.059 68.868 -0.136 0.000 0.950 193 T HN 0.218 nan 8.240 nan 0.000 0.441 194 Y N 2.650 123.027 120.300 0.129 0.000 2.350 194 Y HA 0.675 5.271 4.550 0.077 0.000 0.338 194 Y C 0.006 176.054 175.900 0.246 0.000 0.961 194 Y CA -1.208 57.033 58.100 0.236 0.000 1.100 194 Y CB 1.160 39.774 38.460 0.257 0.000 1.179 194 Y HN 0.444 nan 8.280 nan 0.000 0.454 195 I N 3.538 124.329 120.570 0.368 0.000 2.569 195 I HA 0.385 4.601 4.170 0.077 0.000 0.290 195 I C -0.824 175.140 176.117 -0.255 0.000 1.088 195 I CA -0.926 60.418 61.300 0.073 0.000 1.047 195 I CB 1.666 39.675 38.000 0.015 0.000 1.237 195 I HN 0.685 nan 8.210 nan 0.000 0.421 196 c N 2.584 120.789 118.600 -0.660 0.000 2.330 196 c HA 0.597 5.214 4.570 0.077 0.000 0.344 196 c C -0.160 173.598 174.090 -0.553 0.000 1.273 196 c CA -0.815 54.818 56.329 -1.161 0.000 1.879 196 c CB -0.463 41.176 42.510 -1.451 0.000 2.376 196 c HN 0.799 nan 8.230 nan 0.000 0.534 197 N N 1.756 120.179 118.700 -0.462 0.000 2.444 197 N HA 0.552 5.338 4.740 0.077 0.000 0.262 197 N C -1.045 174.322 175.510 -0.239 0.000 0.974 197 N CA -0.470 52.425 53.050 -0.258 0.000 0.933 197 N CB 1.704 40.089 38.487 -0.170 0.000 1.137 197 N HN 0.634 nan 8.380 nan 0.000 0.498 198 V N 2.222 122.017 119.914 -0.199 0.000 2.384 198 V HA 0.363 4.529 4.120 0.077 0.000 0.287 198 V C -0.351 175.668 176.094 -0.126 0.000 1.020 198 V CA -0.744 61.451 62.300 -0.175 0.000 0.850 198 V CB 1.148 32.856 31.823 -0.192 0.000 0.987 198 V HN 0.676 nan 8.190 nan 0.000 0.436 199 N N 2.357 120.994 118.700 -0.106 0.000 2.442 199 N HA 0.307 5.094 4.740 0.077 0.000 0.274 199 N C -0.826 174.667 175.510 -0.027 0.000 1.002 199 N CA -0.456 52.556 53.050 -0.064 0.000 0.910 199 N CB 0.968 39.420 38.487 -0.059 0.000 1.244 199 N HN 0.798 nan 8.380 nan 0.000 0.492 200 H N 3.815 122.805 119.070 -0.134 0.000 2.632 200 H HA 0.226 4.824 4.556 0.070 0.000 0.258 200 H C 0.341 175.622 175.328 -0.078 0.000 1.278 200 H CA -0.311 55.657 56.048 -0.134 0.000 1.352 200 H CB 0.744 30.420 29.762 -0.143 0.000 1.418 200 H HN 0.580 nan 8.280 nan 0.000 0.513 201 K N 2.797 123.075 120.400 -0.202 0.000 2.063 201 K HA -0.106 4.260 4.320 0.077 0.000 0.208 201 K C -1.003 175.432 176.600 -0.274 0.000 1.048 201 K CA 1.352 57.524 56.287 -0.192 0.000 0.928 201 K CB -0.610 31.814 32.500 -0.126 0.000 0.713 201 K HN 0.469 nan 8.250 nan 0.000 0.442 202 P HA -0.173 nan 4.420 nan 0.000 0.219 202 P C 0.673 177.817 177.300 -0.261 0.000 1.144 202 P CA 1.543 64.429 63.100 -0.358 0.000 0.806 202 P CB 0.080 31.512 31.700 -0.447 0.000 0.771 203 S N -3.543 111.978 115.700 -0.299 0.000 2.749 203 S HA 0.168 4.684 4.470 0.077 0.000 0.246 203 S C 0.370 174.946 174.600 -0.041 0.000 1.023 203 S CA -0.554 57.599 58.200 -0.078 0.000 1.012 203 S CB -0.951 62.293 63.200 0.074 0.000 0.942 203 S HN -0.042 nan 8.310 nan 0.000 0.531 204 N N 1.544 120.199 118.700 -0.075 0.000 2.701 204 N HA -0.124 4.662 4.740 0.077 0.000 0.250 204 N C -0.890 174.609 175.510 -0.018 0.000 1.046 204 N CA 1.435 54.459 53.050 -0.044 0.000 0.733 204 N CB -1.846 36.624 38.487 -0.029 0.000 0.973 204 N HN 0.575 nan 8.380 nan 0.000 0.541 205 T N 0.865 115.418 114.554 -0.001 0.000 2.795 205 T HA 0.465 4.861 4.350 0.077 0.000 0.282 205 T C 0.513 175.211 174.700 -0.003 0.000 0.980 205 T CA -0.387 61.725 62.100 0.019 0.000 1.012 205 T CB 1.956 70.869 68.868 0.075 0.000 0.936 205 T HN 0.023 nan 8.240 nan 0.000 0.457 206 K N 2.147 122.533 120.400 -0.022 0.000 2.471 206 K HA 0.714 5.080 4.320 0.077 0.000 0.252 206 K C -1.434 175.133 176.600 -0.056 0.000 0.938 206 K CA -0.720 55.541 56.287 -0.043 0.000 0.796 206 K CB 2.271 34.746 32.500 -0.041 0.000 1.161 206 K HN 0.299 nan 8.250 nan 0.000 0.425 207 V N 2.072 121.937 119.914 -0.081 0.000 2.841 207 V HA 0.379 4.545 4.120 0.077 0.000 0.310 207 V C -1.151 174.874 176.094 -0.115 0.000 1.090 207 V CA -0.942 61.303 62.300 -0.093 0.000 0.930 207 V CB 2.293 34.050 31.823 -0.110 0.000 1.014 207 V HN 0.760 nan 8.190 nan 0.000 0.425 208 D N 2.932 123.271 120.400 -0.100 0.000 2.629 208 D HA 0.482 5.169 4.640 0.077 0.000 0.250 208 D C -0.890 175.354 176.300 -0.093 0.000 1.126 208 D CA -0.621 53.312 54.000 -0.111 0.000 0.852 208 D CB 2.932 43.684 40.800 -0.080 0.000 1.335 208 D HN 0.362 nan 8.370 nan 0.000 0.518 209 K N 1.820 122.152 120.400 -0.114 0.000 2.376 209 K HA 0.253 4.619 4.320 0.077 0.000 0.257 209 K C -0.837 175.747 176.600 -0.027 0.000 0.939 209 K CA -0.704 55.545 56.287 -0.064 0.000 0.809 209 K CB 1.595 34.053 32.500 -0.069 0.000 1.121 209 K HN 0.117 nan 8.250 nan 0.000 0.425 210 K N 3.129 123.542 120.400 0.022 0.000 2.276 210 K HA 0.328 4.694 4.320 0.077 0.000 0.283 210 K C -1.031 175.637 176.600 0.114 0.000 1.044 210 K CA -0.628 55.700 56.287 0.068 0.000 0.944 210 K CB 0.843 33.376 32.500 0.055 0.000 1.012 210 K HN 0.381 nan 8.250 nan 0.000 0.472 211 V N 5.708 125.735 119.914 0.188 0.000 2.328 211 V HA 0.181 4.347 4.120 0.077 0.000 0.278 211 V C -0.243 175.972 176.094 0.202 0.000 1.021 211 V CA -0.648 61.780 62.300 0.214 0.000 0.838 211 V CB 0.935 32.946 31.823 0.315 0.000 0.999 211 V HN 0.866 nan 8.190 nan 0.000 0.447 212 E N 6.676 126.963 120.200 0.144 0.000 2.221 212 E HA 0.651 5.048 4.350 0.077 0.000 0.268 212 E C -2.816 173.845 176.600 0.102 0.000 0.933 212 E CA -2.387 54.086 56.400 0.122 0.000 0.809 212 E CB 2.155 31.909 29.700 0.089 0.000 1.190 212 E HN 0.381 nan 8.360 nan 0.000 0.406 213 P HA 0.033 nan 4.420 nan 0.000 0.270 213 P C -1.056 176.276 177.300 0.053 0.000 1.223 213 P CA -0.102 63.038 63.100 0.067 0.000 0.785 213 P CB 0.778 32.516 31.700 0.063 0.000 0.923 214 K N 0.605 121.031 120.400 0.043 0.000 2.427 214 K HA 0.326 4.693 4.320 0.077 0.000 0.252 214 K C -0.572 176.044 176.600 0.027 0.000 0.931 214 K CA -0.607 55.702 56.287 0.035 0.000 0.793 214 K CB 1.290 33.811 32.500 0.035 0.000 1.211 214 K HN 0.249 nan 8.250 nan 0.000 0.426 215 S N 2.663 118.377 115.700 0.023 0.000 2.465 215 S HA 0.140 4.657 4.470 0.077 0.000 0.307 215 S C -0.463 174.146 174.600 0.014 0.000 1.187 215 S CA -0.417 57.794 58.200 0.018 0.000 1.141 215 S CB -0.491 62.718 63.200 0.016 0.000 1.108 215 S HN 0.607 nan 8.310 nan 0.000 0.525 216 C N 0.000 119.308 119.300 0.013 0.000 2.653 216 C HA 0.000 4.506 4.460 0.077 0.000 0.325 216 C CA 0.000 59.024 59.018 0.010 0.000 1.963 216 C CB 0.000 27.747 27.740 0.011 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568