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 3cw2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIYSRSKLPS EGEILIATVK QVFDYGSYVS LDEYGGLQAF LPWSEVSSKW DATA SEQUENCE VKNIRDVLKE NRKVIVKVIR VDRRKGTVDV SLKKVTDDER RKKNLQWKKI DATA SEQUENCE QRLDKILELV SQKLKLSEKD AWEQVAWKLE AKYGDPITAI EKAVKEGEKI DATA SEQUENCE LIDAGVPEIW VKPLLEEASK HAEERKVKMS GLITVRTNEP LGVEKIKEVI DATA SEQUENCE SKALENIEQD YESLLNIKIY TIGAPRYRVD VVGTNPKEAS EALNQIISNL DATA SEQUENCE IKIGKEENVD ISVVKK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.172 176.300 -0.213 0.000 1.140 1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 1 M CB 0.000 32.454 32.600 -0.244 0.000 1.302 2 I N 1.870 122.233 120.570 -0.345 0.000 2.359 2 I HA 0.522 4.692 4.170 0.000 0.000 0.294 2 I C -1.045 174.545 176.117 -0.879 0.000 0.987 2 I CA -0.055 60.860 61.300 -0.641 0.000 1.225 2 I CB 1.108 38.932 38.000 -0.293 0.000 1.366 2 I HN 0.485 nan 8.210 nan 0.000 0.466 3 Y N 2.813 122.458 120.300 -1.092 0.000 2.545 3 Y HA 0.699 5.250 4.550 0.000 0.000 0.324 3 Y C 0.610 176.420 175.900 -0.149 0.000 1.220 3 Y CA -0.541 57.275 58.100 -0.474 0.000 1.290 3 Y CB 1.681 39.908 38.460 -0.387 0.000 1.355 3 Y HN 0.475 nan 8.280 nan 0.000 0.516 4 S N -0.171 115.714 115.700 0.309 0.000 2.546 4 S HA 0.308 4.778 4.470 0.000 0.000 0.272 4 S C 0.368 174.964 174.600 -0.007 0.000 1.140 4 S CA -0.960 57.212 58.200 -0.048 0.000 0.920 4 S CB 0.922 63.895 63.200 -0.379 0.000 1.083 4 S HN 0.751 nan 8.310 nan 0.000 0.476 5 R N 1.927 122.002 120.500 -0.708 0.000 2.092 5 R HA 0.106 4.446 4.340 0.000 0.000 0.231 5 R C 0.276 176.484 176.300 -0.154 0.000 1.119 5 R CA 0.676 56.462 56.100 -0.525 0.000 0.970 5 R CB -0.643 28.948 30.300 -1.181 0.000 0.864 5 R HN 0.414 nan 8.270 nan 0.000 0.440 6 S N 1.541 117.152 115.700 -0.148 0.000 2.416 6 S HA 0.195 4.665 4.470 0.000 0.000 0.287 6 S C 0.166 174.876 174.600 0.184 0.000 1.139 6 S CA -0.536 57.676 58.200 0.019 0.000 1.058 6 S CB 1.709 64.925 63.200 0.027 0.000 0.967 6 S HN 0.113 nan 8.310 nan 0.000 0.495 7 K N 1.946 122.443 120.400 0.162 0.000 2.057 7 K HA 0.094 4.414 4.320 0.000 0.000 0.206 7 K C 0.092 176.759 176.600 0.113 0.000 1.050 7 K CA 1.017 57.423 56.287 0.198 0.000 0.935 7 K CB -0.148 32.421 32.500 0.116 0.000 0.715 7 K HN 0.376 nan 8.250 nan 0.000 0.439 8 L N 1.346 122.594 121.223 0.041 0.000 2.295 8 L HA 0.320 4.660 4.340 0.000 0.000 0.285 8 L C -2.231 174.615 176.870 -0.041 0.000 1.035 8 L CA -2.111 52.682 54.840 -0.078 0.000 0.806 8 L CB 1.028 43.059 42.059 -0.048 0.000 1.214 8 L HN -0.029 nan 8.230 nan 0.000 0.426 9 P HA 0.185 nan 4.420 nan 0.000 0.273 9 P C -0.644 176.653 177.300 -0.005 0.000 1.250 9 P CA -0.491 62.591 63.100 -0.030 0.000 0.793 9 P CB 0.679 32.278 31.700 -0.168 0.000 1.011 10 S N -0.479 115.238 115.700 0.029 0.000 2.632 10 S HA 0.168 4.638 4.470 0.000 0.000 0.271 10 S C -0.335 174.261 174.600 -0.007 0.000 1.260 10 S CA -0.613 57.592 58.200 0.007 0.000 1.010 10 S CB 0.054 63.262 63.200 0.013 0.000 0.965 10 S HN 0.268 nan 8.310 nan 0.000 0.534 11 E N 0.954 121.146 120.200 -0.014 0.000 2.316 11 E HA 0.418 4.769 4.350 0.000 0.000 0.275 11 E C 0.960 177.551 176.600 -0.016 0.000 1.029 11 E CA 0.376 56.764 56.400 -0.020 0.000 0.871 11 E CB 0.686 30.373 29.700 -0.020 0.000 1.022 11 E HN 0.976 nan 8.360 nan 0.000 0.418 12 G N 2.896 111.684 108.800 -0.020 0.000 2.175 12 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 12 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 12 G C 0.261 175.153 174.900 -0.014 0.000 0.982 12 G CA 0.223 45.311 45.100 -0.019 0.000 0.641 12 G HN 0.582 nan 8.290 nan 0.000 0.527 13 E N -0.002 120.194 120.200 -0.007 0.000 2.390 13 E HA 0.455 4.805 4.350 0.000 0.000 0.261 13 E C -0.290 176.310 176.600 -0.000 0.000 1.076 13 E CA -0.529 55.874 56.400 0.006 0.000 0.905 13 E CB 0.274 29.992 29.700 0.030 0.000 0.984 13 E HN 0.205 nan 8.360 nan 0.000 0.427 14 I N 4.647 125.221 120.570 0.005 0.000 2.362 14 I HA 0.265 4.435 4.170 0.000 0.000 0.289 14 I C -0.236 175.884 176.117 0.006 0.000 0.994 14 I CA -0.008 61.288 61.300 -0.006 0.000 1.158 14 I CB 1.068 39.062 38.000 -0.011 0.000 1.315 14 I HN 0.445 nan 8.210 nan 0.000 0.451 15 L N 5.524 126.740 121.223 -0.011 0.000 2.242 15 L HA 0.662 5.002 4.340 0.000 0.000 0.261 15 L C -0.641 176.171 176.870 -0.096 0.000 1.052 15 L CA -1.035 53.802 54.840 -0.005 0.000 0.972 15 L CB 1.664 43.757 42.059 0.057 0.000 1.562 15 L HN 0.299 nan 8.230 nan 0.000 0.509 16 I N 0.124 120.604 120.570 -0.150 0.000 2.619 16 I HA 0.676 4.846 4.170 0.000 0.000 0.292 16 I C -0.916 175.056 176.117 -0.242 0.000 1.100 16 I CA -0.428 60.683 61.300 -0.315 0.000 1.043 16 I CB 2.166 39.740 38.000 -0.710 0.000 1.239 16 I HN 0.659 nan 8.210 nan 0.000 0.420 17 A N 3.494 126.182 122.820 -0.220 0.000 2.587 17 A HA 0.834 5.154 4.320 0.000 0.000 0.293 17 A C -0.960 176.545 177.584 -0.133 0.000 1.087 17 A CA -0.503 51.450 52.037 -0.140 0.000 0.692 17 A CB 1.960 20.905 19.000 -0.092 0.000 1.291 17 A HN 0.548 nan 8.150 nan 0.000 0.407 18 T N 1.350 115.853 114.554 -0.085 0.000 2.770 18 T HA 0.466 4.816 4.350 0.000 0.000 0.283 18 T C 0.019 174.692 174.700 -0.045 0.000 0.988 18 T CA -0.368 61.693 62.100 -0.064 0.000 0.957 18 T CB 1.102 69.948 68.868 -0.036 0.000 0.930 18 T HN 0.593 nan 8.240 nan 0.000 0.443 19 V N 4.620 124.502 119.914 -0.053 0.000 2.644 19 V HA 0.010 4.130 4.120 0.000 0.000 0.305 19 V C 1.177 177.247 176.094 -0.040 0.000 1.053 19 V CA 0.605 62.875 62.300 -0.050 0.000 1.186 19 V CB 0.383 32.166 31.823 -0.067 0.000 0.895 19 V HN 0.797 nan 8.190 nan 0.000 0.490 20 K N 2.741 123.125 120.400 -0.026 0.000 2.436 20 K HA 0.197 4.517 4.320 0.000 0.000 0.198 20 K C 0.175 176.731 176.600 -0.074 0.000 1.174 20 K CA 0.419 56.694 56.287 -0.020 0.000 0.951 20 K CB 0.663 33.180 32.500 0.029 0.000 1.040 20 K HN 0.948 nan 8.250 nan 0.000 0.536 21 Q N -0.311 119.419 119.800 -0.117 0.000 2.676 21 Q HA 0.177 4.517 4.340 0.000 0.000 0.223 21 Q C -1.004 174.802 176.000 -0.324 0.000 0.807 21 Q CA -0.277 55.309 55.803 -0.361 0.000 1.097 21 Q CB 0.475 29.034 28.738 -0.299 0.000 1.602 21 Q HN -0.215 nan 8.270 nan 0.000 0.514 22 V N 3.740 123.413 119.914 -0.402 0.000 2.443 22 V HA 0.168 4.288 4.120 0.000 0.000 0.326 22 V C 0.193 176.174 176.094 -0.189 0.000 1.580 22 V CA 0.063 62.239 62.300 -0.205 0.000 1.629 22 V CB -1.625 30.113 31.823 -0.142 0.000 1.471 22 V HN 0.592 nan 8.190 nan 0.000 0.532 23 F N 0.051 120.011 119.950 0.015 0.000 2.153 23 F HA 0.178 4.705 4.527 0.000 0.000 0.276 23 F C 1.794 177.583 175.800 -0.017 0.000 1.340 23 F CA 0.477 58.468 58.000 -0.015 0.000 1.094 23 F CB -0.389 38.581 39.000 -0.049 0.000 0.964 23 F HN 0.219 nan 8.300 nan 0.000 0.522 24 D N -0.685 119.840 120.400 0.207 0.000 1.889 24 D HA -0.082 4.558 4.640 0.000 0.000 0.278 24 D C -0.248 176.105 176.300 0.087 0.000 1.077 24 D CA 0.291 54.358 54.000 0.111 0.000 0.968 24 D CB -0.928 39.974 40.800 0.170 0.000 1.201 24 D HN 0.292 nan 8.370 nan 0.000 0.448 25 Y N 0.158 120.586 120.300 0.214 0.000 2.857 25 Y HA 0.260 4.810 4.550 0.000 0.000 0.381 25 Y C 1.162 177.441 175.900 0.631 0.000 1.369 25 Y CA -0.141 58.144 58.100 0.308 0.000 1.801 25 Y CB -0.970 37.775 38.460 0.475 0.000 1.271 25 Y HN 0.493 nan 8.280 nan 0.000 0.493 26 G N 1.560 110.698 108.800 0.564 0.000 2.527 26 G HA2 -0.177 3.783 3.960 0.000 0.000 0.262 26 G HA3 -0.177 3.783 3.960 0.000 0.000 0.262 26 G C -0.349 174.599 174.900 0.080 0.000 1.153 26 G CA 0.027 45.324 45.100 0.328 0.000 0.954 26 G HN 1.422 nan 8.290 nan 0.000 0.552 27 S N -1.441 114.195 115.700 -0.108 0.000 2.563 27 S HA 0.597 5.067 4.470 0.000 0.000 0.279 27 S C -1.319 173.251 174.600 -0.049 0.000 1.155 27 S CA -0.370 57.809 58.200 -0.035 0.000 0.928 27 S CB 0.922 64.075 63.200 -0.079 0.000 1.107 27 S HN 0.932 nan 8.310 nan 0.000 0.462 28 Y N 2.778 123.092 120.300 0.023 0.000 2.327 28 Y HA 0.621 5.171 4.550 0.000 0.000 0.336 28 Y C 0.514 176.424 175.900 0.015 0.000 1.035 28 Y CA 0.003 58.165 58.100 0.103 0.000 1.165 28 Y CB 1.508 40.040 38.460 0.121 0.000 1.181 28 Y HN 0.534 nan 8.280 nan 0.000 0.494 29 V N 2.852 122.823 119.914 0.096 0.000 3.141 29 V HA 0.703 4.823 4.120 0.000 0.000 0.312 29 V C -1.219 174.900 176.094 0.042 0.000 1.157 29 V CA -0.652 61.665 62.300 0.029 0.000 1.041 29 V CB 2.615 34.410 31.823 -0.046 0.000 1.071 29 V HN 0.738 nan 8.190 nan 0.000 0.441 30 S N 3.613 119.321 115.700 0.014 0.000 2.707 30 S HA 0.607 5.077 4.470 0.000 0.000 0.303 30 S C -1.010 173.588 174.600 -0.004 0.000 1.132 30 S CA -0.654 57.556 58.200 0.017 0.000 1.046 30 S CB 0.966 64.183 63.200 0.028 0.000 1.004 30 S HN 0.664 nan 8.310 nan 0.000 0.483 31 L N 3.587 124.812 121.223 0.004 0.000 2.485 31 L HA 0.203 4.543 4.340 0.000 0.000 0.279 31 L C 0.856 177.764 176.870 0.062 0.000 1.124 31 L CA -0.553 54.306 54.840 0.030 0.000 0.888 31 L CB -0.207 41.889 42.059 0.062 0.000 1.217 31 L HN 0.784 nan 8.230 nan 0.000 0.464 32 D N 0.556 120.962 120.400 0.011 0.000 2.371 32 D HA -0.160 4.480 4.640 0.000 0.000 0.221 32 D C 1.128 177.438 176.300 0.016 0.000 0.986 32 D CA 0.719 54.726 54.000 0.011 0.000 0.899 32 D CB 0.048 40.861 40.800 0.021 0.000 0.902 32 D HN 0.589 nan 8.370 nan 0.000 0.530 33 E N -1.149 119.080 120.200 0.047 0.000 2.385 33 E HA -0.023 4.327 4.350 0.000 0.000 0.194 33 E C 0.350 176.803 176.600 -0.246 0.000 1.013 33 E CA 0.257 56.624 56.400 -0.055 0.000 0.866 33 E CB 0.053 29.729 29.700 -0.041 0.000 0.832 33 E HN 0.397 nan 8.360 nan 0.000 0.500 34 Y N -0.636 119.618 120.300 -0.077 0.000 2.584 34 Y HA 0.282 4.832 4.550 0.000 0.000 0.254 34 Y C 1.385 177.236 175.900 -0.082 0.000 1.177 34 Y CA 0.228 58.294 58.100 -0.058 0.000 1.216 34 Y CB 1.350 39.794 38.460 -0.026 0.000 1.172 34 Y HN 0.086 nan 8.280 nan 0.000 0.529 35 G N -0.572 108.175 108.800 -0.088 0.000 2.194 35 G HA2 -0.085 3.875 3.960 0.000 0.000 0.236 35 G HA3 -0.085 3.875 3.960 0.000 0.000 0.236 35 G C 0.878 175.729 174.900 -0.081 0.000 0.987 35 G CA -0.128 44.851 45.100 -0.202 0.000 0.635 35 G HN 1.100 nan 8.290 nan 0.000 0.520 36 G N -1.127 107.674 108.800 0.001 0.000 2.157 36 G HA2 0.076 4.036 3.960 0.000 0.000 0.118 36 G HA3 0.076 4.036 3.960 0.000 0.000 0.118 36 G C 0.194 175.117 174.900 0.039 0.000 1.032 36 G CA 0.246 45.356 45.100 0.016 0.000 0.697 36 G HN 1.438 nan 8.290 nan 0.000 0.495 37 L N 1.631 122.890 121.223 0.060 0.000 2.698 37 L HA 0.198 4.539 4.340 0.000 0.000 0.272 37 L C 0.966 177.837 176.870 0.002 0.000 1.154 37 L CA 0.710 55.563 54.840 0.022 0.000 0.964 37 L CB 0.301 42.337 42.059 -0.038 0.000 1.272 37 L HN 0.586 nan 8.230 nan 0.000 0.483 38 Q N 3.912 123.729 119.800 0.028 0.000 2.244 38 Q HA 0.281 4.621 4.340 0.000 0.000 0.278 38 Q C -0.124 175.898 176.000 0.037 0.000 1.093 38 Q CA 0.256 56.095 55.803 0.059 0.000 0.916 38 Q CB 0.784 29.585 28.738 0.105 0.000 1.159 38 Q HN 0.843 nan 8.270 nan 0.000 0.384 39 A N 4.256 127.092 122.820 0.027 0.000 3.538 39 A HA 0.820 5.140 4.320 0.000 0.000 0.174 39 A C -1.077 176.537 177.584 0.050 0.000 1.733 39 A CA -0.390 51.650 52.037 0.006 0.000 0.888 39 A CB 0.738 19.713 19.000 -0.041 0.000 1.804 39 A HN 0.769 nan 8.150 nan 0.000 0.626 40 F N -2.124 117.704 119.950 -0.202 0.000 2.680 40 F HA 0.493 5.020 4.527 0.000 0.000 0.315 40 F C -2.074 173.601 175.800 -0.209 0.000 1.099 40 F CA -0.675 57.133 58.000 -0.321 0.000 1.033 40 F CB 1.348 40.105 39.000 -0.405 0.000 1.285 40 F HN 0.515 nan 8.300 nan 0.000 0.457 41 L N 8.049 128.622 121.223 -1.084 0.000 2.388 41 L HA 0.720 5.060 4.340 0.000 0.000 0.267 41 L C -2.790 173.490 176.870 -0.983 0.000 0.995 41 L CA -1.650 52.715 54.840 -0.792 0.000 0.864 41 L CB 1.561 43.379 42.059 -0.402 0.000 1.216 41 L HN 0.310 nan 8.230 nan 0.000 0.430 42 P HA 0.026 nan 4.420 nan 0.000 0.268 42 P C -0.187 176.936 177.300 -0.295 0.000 1.205 42 P CA 0.022 62.822 63.100 -0.499 0.000 0.771 42 P CB 0.298 31.741 31.700 -0.428 0.000 0.858 43 W N 2.756 123.999 121.300 -0.096 0.000 2.374 43 W HA -0.176 4.484 4.660 0.000 0.000 0.288 43 W C 1.577 178.078 176.519 -0.030 0.000 1.218 43 W CA 1.365 58.680 57.345 -0.050 0.000 1.245 43 W CB -2.216 27.250 29.460 0.011 0.000 1.126 43 W HN 0.301 nan 8.180 nan 0.000 0.545 44 S N 0.463 115.647 115.700 -0.860 0.000 2.442 44 S HA -0.184 4.286 4.470 0.000 0.000 0.236 44 S C 0.909 175.356 174.600 -0.255 0.000 1.007 44 S CA 1.325 59.205 58.200 -0.533 0.000 0.965 44 S CB -0.670 62.124 63.200 -0.677 0.000 0.773 44 S HN 0.484 nan 8.310 nan 0.000 0.504 45 E N 1.977 122.024 120.200 -0.254 0.000 2.698 45 E HA 0.367 4.717 4.350 0.000 0.000 0.242 45 E C 0.014 176.541 176.600 -0.120 0.000 1.243 45 E CA -0.237 56.067 56.400 -0.160 0.000 1.483 45 E CB 0.436 30.033 29.700 -0.171 0.000 1.495 45 E HN 0.381 nan 8.360 nan 0.000 0.440 46 V N -0.400 119.478 119.914 -0.061 0.000 5.444 46 V HA 0.224 4.345 4.120 0.000 0.000 0.274 46 V C 1.637 177.728 176.094 -0.005 0.000 1.471 46 V CA -0.223 62.061 62.300 -0.026 0.000 0.701 46 V CB 0.366 32.196 31.823 0.012 0.000 1.362 46 V HN 0.355 nan 8.190 nan 0.000 0.406 47 S N -0.773 114.942 115.700 0.025 0.000 2.303 47 S HA 0.120 4.590 4.470 0.000 0.000 0.170 47 S C 0.911 175.547 174.600 0.061 0.000 1.226 47 S CA 0.966 59.172 58.200 0.011 0.000 1.750 47 S CB 0.063 63.262 63.200 -0.001 0.000 0.714 47 S HN 0.707 nan 8.310 nan 0.000 0.383 48 S N -0.370 115.427 115.700 0.162 0.000 2.921 48 S HA 0.427 4.898 4.470 0.000 0.000 0.315 48 S C -0.362 174.401 174.600 0.273 0.000 1.087 48 S CA -0.713 57.657 58.200 0.284 0.000 0.877 48 S CB 0.892 64.449 63.200 0.594 0.000 1.340 48 S HN 0.544 nan 8.310 nan 0.000 0.622 49 K N 0.304 120.834 120.400 0.217 0.000 3.025 49 K HA 0.059 4.379 4.320 0.000 0.000 0.260 49 K C -0.904 175.730 176.600 0.056 0.000 1.023 49 K CA 0.028 56.377 56.287 0.104 0.000 1.194 49 K CB -0.268 32.242 32.500 0.016 0.000 1.094 49 K HN 0.453 nan 8.250 nan 0.000 0.460 50 W N 1.038 122.350 121.300 0.021 0.000 3.040 50 W HA 0.130 4.790 4.660 0.000 0.000 0.444 50 W C -0.285 176.243 176.519 0.016 0.000 0.793 50 W CA -0.299 57.054 57.345 0.015 0.000 2.104 50 W CB -0.024 29.442 29.460 0.010 0.000 1.060 50 W HN -0.143 nan 8.180 nan 0.000 0.842 51 V N 1.901 121.896 119.914 0.136 0.000 5.842 51 V HA -0.315 3.805 4.120 0.000 0.000 0.251 51 V C 0.697 176.861 176.094 0.116 0.000 0.667 51 V CA 0.606 62.966 62.300 0.099 0.000 0.844 51 V CB -1.785 30.084 31.823 0.078 0.000 0.924 51 V HN 0.495 nan 8.190 nan 0.000 0.443 52 K N 2.786 123.252 120.400 0.110 0.000 2.249 52 K HA 0.570 4.890 4.320 0.000 0.000 0.280 52 K C 0.292 176.933 176.600 0.069 0.000 1.033 52 K CA -0.271 56.077 56.287 0.103 0.000 0.946 52 K CB 0.951 33.525 32.500 0.124 0.000 1.005 52 K HN 0.684 nan 8.250 nan 0.000 0.469 53 N N 4.764 123.497 118.700 0.056 0.000 2.790 53 N HA 0.066 4.806 4.740 0.000 0.000 0.256 53 N C 0.019 175.544 175.510 0.025 0.000 1.409 53 N CA -0.545 52.526 53.050 0.035 0.000 0.799 53 N CB 0.548 39.052 38.487 0.029 0.000 1.170 53 N HN 0.845 nan 8.380 nan 0.000 0.507 54 I N 1.198 121.786 120.570 0.029 0.000 2.800 54 I HA -0.241 3.929 4.170 0.000 0.000 0.266 54 I C 2.435 178.549 176.117 -0.004 0.000 1.249 54 I CA 0.807 62.118 61.300 0.019 0.000 1.458 54 I CB 0.214 38.237 38.000 0.038 0.000 1.093 54 I HN 0.432 nan 8.210 nan 0.000 0.466 55 R N -0.043 120.456 120.500 -0.003 0.000 2.096 55 R HA -0.213 4.128 4.340 0.000 0.000 0.235 55 R C 1.543 177.831 176.300 -0.021 0.000 1.127 55 R CA 2.084 58.176 56.100 -0.013 0.000 0.968 55 R CB -0.395 29.904 30.300 -0.002 0.000 0.861 55 R HN 0.284 nan 8.270 nan 0.000 0.440 56 D N -0.367 120.026 120.400 -0.013 0.000 2.455 56 D HA 0.049 4.690 4.640 0.000 0.000 0.228 56 D C 1.926 178.214 176.300 -0.019 0.000 1.070 56 D CA 0.145 54.136 54.000 -0.015 0.000 0.881 56 D CB 0.545 41.341 40.800 -0.006 0.000 1.087 56 D HN 0.047 nan 8.370 nan 0.000 0.498 57 V N 0.845 120.749 119.914 -0.016 0.000 2.392 57 V HA -0.100 4.020 4.120 0.000 0.000 0.249 57 V C 1.068 177.142 176.094 -0.034 0.000 1.059 57 V CA 1.120 63.407 62.300 -0.022 0.000 1.051 57 V CB -0.369 31.446 31.823 -0.014 0.000 0.658 57 V HN 0.201 nan 8.190 nan 0.000 0.455 58 L N 1.054 122.254 121.223 -0.039 0.000 2.316 58 L HA 0.463 4.803 4.340 0.000 0.000 0.280 58 L C -0.259 176.575 176.870 -0.060 0.000 1.006 58 L CA -0.210 54.598 54.840 -0.054 0.000 0.836 58 L CB 1.202 43.224 42.059 -0.062 0.000 1.221 58 L HN 0.091 nan 8.230 nan 0.000 0.418 59 K N 1.314 121.680 120.400 -0.056 0.000 2.185 59 K HA 0.378 4.698 4.320 0.000 0.000 0.240 59 K C -0.480 176.082 176.600 -0.064 0.000 0.983 59 K CA -1.088 55.165 56.287 -0.058 0.000 0.873 59 K CB 2.041 34.517 32.500 -0.040 0.000 1.118 59 K HN 0.347 nan 8.250 nan 0.000 0.441 60 E N 1.330 121.489 120.200 -0.069 0.000 2.480 60 E HA -0.122 4.228 4.350 0.000 0.000 0.258 60 E C -0.599 175.976 176.600 -0.042 0.000 0.984 60 E CA 0.928 57.289 56.400 -0.066 0.000 0.930 60 E CB -0.449 29.214 29.700 -0.062 0.000 0.936 60 E HN 0.650 nan 8.360 nan 0.000 0.466 61 N N 2.294 120.971 118.700 -0.038 0.000 2.741 61 N HA -0.283 4.457 4.740 0.000 0.000 0.251 61 N C -0.609 174.888 175.510 -0.022 0.000 1.112 61 N CA 0.463 53.500 53.050 -0.023 0.000 0.750 61 N CB -0.623 37.859 38.487 -0.009 0.000 1.119 61 N HN 0.492 nan 8.380 nan 0.000 0.561 62 R N 2.107 122.587 120.500 -0.035 0.000 2.220 62 R HA 0.132 4.472 4.340 0.000 0.000 0.340 62 R C -0.396 175.872 176.300 -0.054 0.000 1.076 62 R CA -0.205 55.873 56.100 -0.036 0.000 0.920 62 R CB 0.456 30.732 30.300 -0.040 0.000 1.062 62 R HN 0.065 nan 8.270 nan 0.000 0.469 63 K N 3.859 124.226 120.400 -0.055 0.000 2.379 63 K HA 0.129 4.449 4.320 0.000 0.000 0.284 63 K C 0.047 176.567 176.600 -0.133 0.000 1.044 63 K CA -0.177 56.047 56.287 -0.105 0.000 0.974 63 K CB 1.068 33.501 32.500 -0.111 0.000 0.962 63 K HN 0.433 nan 8.250 nan 0.000 0.474 64 V N 0.171 119.988 119.914 -0.161 0.000 3.160 64 V HA 0.587 4.707 4.120 0.000 0.000 0.310 64 V C -0.467 175.514 176.094 -0.187 0.000 1.181 64 V CA -1.256 60.952 62.300 -0.152 0.000 1.047 64 V CB 1.676 33.431 31.823 -0.113 0.000 1.068 64 V HN 0.565 nan 8.190 nan 0.000 0.441 65 I N 2.344 122.820 120.570 -0.157 0.000 2.354 65 I HA 0.694 4.864 4.170 0.000 0.000 0.292 65 I C 0.059 176.109 176.117 -0.111 0.000 0.989 65 I CA -0.745 60.466 61.300 -0.148 0.000 1.188 65 I CB 1.625 39.548 38.000 -0.127 0.000 1.342 65 I HN 0.777 nan 8.210 nan 0.000 0.457 66 V N 2.828 122.679 119.914 -0.105 0.000 3.165 66 V HA 0.676 4.796 4.120 0.000 0.000 0.307 66 V C -0.735 175.316 176.094 -0.073 0.000 1.281 66 V CA -0.893 61.352 62.300 -0.092 0.000 1.056 66 V CB 2.034 33.795 31.823 -0.103 0.000 1.178 66 V HN 0.770 nan 8.190 nan 0.000 0.475 67 K N 0.225 120.582 120.400 -0.071 0.000 2.581 67 K HA 0.608 4.928 4.320 0.000 0.000 0.249 67 K C -1.577 174.988 176.600 -0.058 0.000 0.966 67 K CA -0.610 55.644 56.287 -0.055 0.000 0.811 67 K CB 2.240 34.711 32.500 -0.049 0.000 1.223 67 K HN 0.681 nan 8.250 nan 0.000 0.438 68 V N 6.556 126.440 119.914 -0.050 0.000 2.540 68 V HA 0.051 4.171 4.120 0.000 0.000 0.297 68 V C 0.958 177.024 176.094 -0.047 0.000 1.024 68 V CA 0.407 62.675 62.300 -0.055 0.000 1.105 68 V CB 0.218 32.007 31.823 -0.057 0.000 0.938 68 V HN 0.782 nan 8.190 nan 0.000 0.482 69 I N 1.649 122.190 120.570 -0.049 0.000 3.817 69 I HA 0.622 4.792 4.170 0.000 0.000 0.322 69 I C 0.146 176.242 176.117 -0.036 0.000 1.512 69 I CA -0.416 60.859 61.300 -0.043 0.000 1.066 69 I CB 0.416 38.386 38.000 -0.050 0.000 1.336 69 I HN 0.516 nan 8.210 nan 0.000 0.539 70 R N 1.361 121.841 120.500 -0.033 0.000 2.725 70 R HA 0.590 4.930 4.340 0.000 0.000 0.276 70 R C -2.274 174.009 176.300 -0.028 0.000 1.189 70 R CA -0.295 55.791 56.100 -0.024 0.000 1.083 70 R CB 2.272 32.567 30.300 -0.009 0.000 1.262 70 R HN 0.096 nan 8.270 nan 0.000 0.415 71 V N 3.970 123.866 119.914 -0.029 0.000 2.567 71 V HA 0.517 4.637 4.120 0.000 0.000 0.298 71 V C -1.716 174.362 176.094 -0.027 0.000 1.047 71 V CA -0.475 61.803 62.300 -0.036 0.000 0.880 71 V CB 1.826 33.622 31.823 -0.044 0.000 1.009 71 V HN 0.764 nan 8.190 nan 0.000 0.429 72 D N 5.336 125.721 120.400 -0.026 0.000 2.344 72 D HA 0.416 5.056 4.640 0.000 0.000 0.239 72 D C 0.642 176.930 176.300 -0.019 0.000 1.064 72 D CA -0.554 53.434 54.000 -0.020 0.000 0.829 72 D CB 1.720 42.509 40.800 -0.018 0.000 1.129 72 D HN 0.631 nan 8.370 nan 0.000 0.506 73 R N 2.985 123.476 120.500 -0.015 0.000 2.823 73 R HA 0.131 4.471 4.340 0.000 0.000 0.250 73 R C 0.926 177.222 176.300 -0.006 0.000 1.332 73 R CA -0.119 55.974 56.100 -0.011 0.000 1.259 73 R CB 0.496 30.792 30.300 -0.008 0.000 1.225 73 R HN 0.125 nan 8.270 nan 0.000 0.545 74 R N 1.206 121.702 120.500 -0.007 0.000 1.986 74 R HA 0.130 4.470 4.340 0.000 0.000 0.208 74 R C 1.118 177.418 176.300 -0.000 0.000 1.376 74 R CA 1.256 57.354 56.100 -0.003 0.000 1.075 74 R CB 0.159 30.456 30.300 -0.004 0.000 0.925 74 R HN -0.110 nan 8.270 nan 0.000 0.475 75 K N -1.760 118.639 120.400 -0.002 0.000 2.167 75 K HA 0.414 4.734 4.320 0.000 0.000 0.214 75 K C 1.230 177.830 176.600 -0.000 0.000 1.024 75 K CA 0.976 57.265 56.287 0.003 0.000 0.951 75 K CB -0.037 32.466 32.500 0.005 0.000 0.907 75 K HN 0.350 nan 8.250 nan 0.000 0.459 76 G N -1.408 107.389 108.800 -0.006 0.000 2.916 76 G HA2 0.079 4.039 3.960 0.000 0.000 0.144 76 G HA3 0.079 4.039 3.960 0.000 0.000 0.144 76 G C -0.909 173.977 174.900 -0.023 0.000 1.484 76 G CA 0.132 45.223 45.100 -0.015 0.000 0.984 76 G HN 0.054 nan 8.290 nan 0.000 0.720 77 T N 0.398 114.938 114.554 -0.022 0.000 3.177 77 T HA -0.146 4.204 4.350 0.000 0.000 0.439 77 T C -0.115 174.577 174.700 -0.014 0.000 0.771 77 T CA 0.696 62.782 62.100 -0.024 0.000 2.254 77 T CB -1.361 67.491 68.868 -0.025 0.000 1.667 77 T HN 0.987 nan 8.240 nan 0.000 0.619 78 V N 1.870 121.782 119.914 -0.004 0.000 2.260 78 V HA 0.197 4.317 4.120 0.000 0.000 0.262 78 V C 0.472 176.572 176.094 0.010 0.000 1.163 78 V CA -1.014 61.272 62.300 -0.024 0.000 1.194 78 V CB 0.555 32.334 31.823 -0.073 0.000 1.339 78 V HN 0.567 nan 8.190 nan 0.000 0.492 79 D N 2.624 123.052 120.400 0.047 0.000 2.455 79 D HA 0.314 4.954 4.640 0.000 0.000 0.241 79 D C 0.222 176.493 176.300 -0.048 0.000 1.138 79 D CA 0.538 54.566 54.000 0.047 0.000 0.877 79 D CB 1.801 42.645 40.800 0.072 0.000 1.187 79 D HN 0.459 nan 8.370 nan 0.000 0.451 80 V N -1.150 118.699 119.914 -0.108 0.000 2.962 80 V HA 0.720 4.840 4.120 0.000 0.000 0.313 80 V C -0.049 175.962 176.094 -0.139 0.000 1.099 80 V CA -0.940 61.292 62.300 -0.113 0.000 0.971 80 V CB 2.046 33.803 31.823 -0.111 0.000 1.028 80 V HN 0.416 nan 8.190 nan 0.000 0.430 81 S N 0.862 116.495 115.700 -0.112 0.000 2.713 81 S HA 0.756 5.226 4.470 0.000 0.000 0.283 81 S C 0.052 174.589 174.600 -0.105 0.000 1.161 81 S CA -0.233 57.900 58.200 -0.112 0.000 0.999 81 S CB 1.611 64.758 63.200 -0.088 0.000 1.039 81 S HN 0.926 nan 8.310 nan 0.000 0.548 82 L N 1.609 122.774 121.223 -0.098 0.000 3.087 82 L HA 0.586 4.926 4.340 0.000 0.000 0.169 82 L C 1.700 178.525 176.870 -0.075 0.000 1.276 82 L CA 0.666 55.453 54.840 -0.089 0.000 0.865 82 L CB -0.400 41.606 42.059 -0.090 0.000 1.368 82 L HN 0.473 nan 8.230 nan 0.000 0.548 83 K N 0.055 120.414 120.400 -0.069 0.000 2.365 83 K HA 0.054 4.374 4.320 0.000 0.000 0.197 83 K C 1.573 178.140 176.600 -0.055 0.000 1.042 83 K CA 0.457 56.706 56.287 -0.063 0.000 0.987 83 K CB 0.191 32.651 32.500 -0.066 0.000 0.779 83 K HN 0.074 nan 8.250 nan 0.000 0.484 84 K N 0.495 120.862 120.400 -0.055 0.000 2.525 84 K HA 0.052 4.372 4.320 0.000 0.000 0.192 84 K C 0.151 176.723 176.600 -0.047 0.000 1.029 84 K CA 0.031 56.289 56.287 -0.048 0.000 1.029 84 K CB 0.120 32.589 32.500 -0.052 0.000 0.814 84 K HN -0.179 nan 8.250 nan 0.000 0.503 85 V N 1.991 121.874 119.914 -0.052 0.000 2.614 85 V HA 0.007 4.127 4.120 0.000 0.000 0.291 85 V C 0.322 176.393 176.094 -0.040 0.000 1.049 85 V CA -0.475 61.797 62.300 -0.047 0.000 1.038 85 V CB 1.198 32.989 31.823 -0.053 0.000 0.980 85 V HN 0.192 nan 8.190 nan 0.000 0.481 86 T N 4.008 118.543 114.554 -0.033 0.000 2.738 86 T HA -0.038 4.312 4.350 0.000 0.000 0.277 86 T C 0.680 175.363 174.700 -0.027 0.000 0.981 86 T CA 0.080 62.164 62.100 -0.027 0.000 1.211 86 T CB -0.294 68.561 68.868 -0.021 0.000 0.932 86 T HN 0.660 nan 8.240 nan 0.000 0.522 87 D N 2.163 122.546 120.400 -0.029 0.000 2.332 87 D HA -0.002 4.638 4.640 0.000 0.000 0.244 87 D C 1.175 177.461 176.300 -0.022 0.000 1.136 87 D CA 0.316 54.298 54.000 -0.030 0.000 0.884 87 D CB 0.269 41.047 40.800 -0.036 0.000 0.906 87 D HN 0.558 nan 8.370 nan 0.000 0.520 88 D N -0.052 120.338 120.400 -0.017 0.000 2.423 88 D HA -0.011 4.629 4.640 0.000 0.000 0.212 88 D C 1.236 177.531 176.300 -0.007 0.000 1.060 88 D CA 0.282 54.276 54.000 -0.011 0.000 0.872 88 D CB 0.419 41.214 40.800 -0.009 0.000 1.012 88 D HN 0.072 nan 8.370 nan 0.000 0.503 89 E N -0.045 120.149 120.200 -0.010 0.000 2.516 89 E HA -0.018 4.332 4.350 0.000 0.000 0.199 89 E C 1.766 178.361 176.600 -0.007 0.000 1.069 89 E CA -0.024 56.373 56.400 -0.006 0.000 0.876 89 E CB 0.289 29.983 29.700 -0.011 0.000 0.843 89 E HN 0.151 nan 8.360 nan 0.000 0.530 90 R N 0.863 121.355 120.500 -0.013 0.000 2.073 90 R HA -0.118 4.222 4.340 0.000 0.000 0.234 90 R C 1.744 178.044 176.300 0.001 0.000 1.134 90 R CA 1.393 57.484 56.100 -0.015 0.000 0.952 90 R CB 0.175 30.462 30.300 -0.021 0.000 0.850 90 R HN -0.022 nan 8.270 nan 0.000 0.433 91 R N 0.212 120.716 120.500 0.007 0.000 2.161 91 R HA 0.004 4.344 4.340 0.000 0.000 0.213 91 R C 2.035 178.354 176.300 0.031 0.000 1.055 91 R CA 0.916 57.028 56.100 0.020 0.000 0.996 91 R CB -0.248 30.061 30.300 0.016 0.000 0.901 91 R HN 0.182 nan 8.270 nan 0.000 0.456 92 K N 1.260 121.674 120.400 0.023 0.000 1.973 92 K HA -0.190 4.130 4.320 0.000 0.000 0.212 92 K C 1.809 178.438 176.600 0.048 0.000 1.047 92 K CA 1.618 57.922 56.287 0.029 0.000 0.937 92 K CB -0.035 32.475 32.500 0.017 0.000 0.721 92 K HN -0.134 nan 8.250 nan 0.000 0.440 93 K N 1.159 121.583 120.400 0.041 0.000 2.211 93 K HA -0.106 4.214 4.320 0.000 0.000 0.203 93 K C 1.782 178.448 176.600 0.111 0.000 1.050 93 K CA 1.309 57.632 56.287 0.061 0.000 0.945 93 K CB -0.382 32.129 32.500 0.017 0.000 0.732 93 K HN 0.233 nan 8.250 nan 0.000 0.451 94 N N 0.267 119.021 118.700 0.091 0.000 2.188 94 N HA -0.110 4.630 4.740 0.000 0.000 0.184 94 N C 1.590 177.221 175.510 0.203 0.000 1.018 94 N CA 1.087 54.224 53.050 0.145 0.000 0.858 94 N CB -0.103 38.435 38.487 0.086 0.000 0.989 94 N HN 0.271 nan 8.380 nan 0.000 0.426 95 L N 0.434 121.735 121.223 0.130 0.000 2.044 95 L HA -0.113 4.227 4.340 0.000 0.000 0.205 95 L C 2.516 179.452 176.870 0.110 0.000 1.075 95 L CA 1.177 56.080 54.840 0.104 0.000 0.747 95 L CB -0.435 41.664 42.059 0.067 0.000 0.903 95 L HN 0.322 nan 8.230 nan 0.000 0.435 96 Q N -0.334 119.538 119.800 0.120 0.000 2.152 96 Q HA -0.312 4.028 4.340 0.000 0.000 0.206 96 Q C 2.141 178.241 176.000 0.168 0.000 0.985 96 Q CA 2.306 58.180 55.803 0.118 0.000 0.863 96 Q CB -0.501 28.305 28.738 0.114 0.000 0.904 96 Q HN 0.714 nan 8.270 nan 0.000 0.422 97 W N 1.562 122.875 121.300 0.022 0.000 2.338 97 W HA -0.267 4.393 4.660 0.000 0.000 0.304 97 W C 1.362 177.898 176.519 0.028 0.000 1.212 97 W CA 1.771 59.131 57.345 0.025 0.000 1.264 97 W CB -0.008 29.463 29.460 0.019 0.000 1.142 97 W HN 0.172 nan 8.180 nan 0.000 0.512 98 K N 0.476 120.832 120.400 -0.073 0.000 2.063 98 K HA -0.200 4.120 4.320 0.000 0.000 0.208 98 K C 1.954 178.433 176.600 -0.201 0.000 1.048 98 K CA 1.967 58.141 56.287 -0.188 0.000 0.928 98 K CB -0.413 32.069 32.500 -0.031 0.000 0.713 98 K HN 0.153 nan 8.250 nan 0.000 0.442 99 K N 0.659 120.997 120.400 -0.102 0.000 2.217 99 K HA -0.003 4.317 4.320 0.000 0.000 0.202 99 K C 2.067 178.596 176.600 -0.118 0.000 1.051 99 K CA 0.918 57.154 56.287 -0.086 0.000 0.952 99 K CB -0.039 32.448 32.500 -0.022 0.000 0.736 99 K HN 0.148 nan 8.250 nan 0.000 0.453 100 I N 1.283 121.774 120.570 -0.132 0.000 2.353 100 I HA -0.228 3.943 4.170 0.000 0.000 0.248 100 I C 2.227 178.204 176.117 -0.234 0.000 1.119 100 I CA 1.148 62.393 61.300 -0.092 0.000 1.417 100 I CB -0.238 37.786 38.000 0.041 0.000 1.078 100 I HN 0.182 nan 8.210 nan 0.000 0.421 101 Q N 0.468 119.952 119.800 -0.526 0.000 2.079 101 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 101 Q C 2.330 178.160 176.000 -0.282 0.000 0.974 101 Q CA 1.252 56.757 55.803 -0.497 0.000 0.840 101 Q CB -0.192 28.148 28.738 -0.663 0.000 0.898 101 Q HN 0.384 nan 8.270 nan 0.000 0.430 102 R N 0.602 120.936 120.500 -0.277 0.000 2.080 102 R HA -0.192 4.148 4.340 0.000 0.000 0.236 102 R C 2.275 178.419 176.300 -0.260 0.000 1.137 102 R CA 1.336 57.256 56.100 -0.300 0.000 0.943 102 R CB -0.340 29.792 30.300 -0.280 0.000 0.846 102 R HN 0.234 nan 8.270 nan 0.000 0.431 103 L N 1.405 122.510 121.223 -0.197 0.000 2.042 103 L HA -0.193 4.147 4.340 0.000 0.000 0.210 103 L C 1.723 178.461 176.870 -0.219 0.000 1.076 103 L CA 2.253 56.971 54.840 -0.204 0.000 0.749 103 L CB -0.810 41.155 42.059 -0.157 0.000 0.893 103 L HN 0.209 nan 8.230 nan 0.000 0.432 104 D N -0.680 119.675 120.400 -0.075 0.000 2.092 104 D HA -0.207 4.433 4.640 0.000 0.000 0.193 104 D C 2.029 178.315 176.300 -0.023 0.000 0.994 104 D CA 1.410 55.455 54.000 0.075 0.000 0.828 104 D CB 0.056 40.965 40.800 0.181 0.000 0.963 104 D HN 0.201 nan 8.370 nan 0.000 0.450 105 K N 0.254 120.608 120.400 -0.076 0.000 2.009 105 K HA -0.127 4.193 4.320 0.000 0.000 0.210 105 K C 2.478 179.017 176.600 -0.102 0.000 1.049 105 K CA 0.899 57.139 56.287 -0.079 0.000 0.929 105 K CB -0.742 31.691 32.500 -0.113 0.000 0.714 105 K HN 0.370 nan 8.250 nan 0.000 0.440 106 I N 1.162 121.634 120.570 -0.163 0.000 2.286 106 I HA -0.270 3.900 4.170 0.000 0.000 0.248 106 I C 2.431 178.445 176.117 -0.171 0.000 1.115 106 I CA 0.904 62.107 61.300 -0.163 0.000 1.392 106 I CB -0.276 37.606 38.000 -0.197 0.000 1.065 106 I HN 0.074 nan 8.210 nan 0.000 0.418 107 L N 0.361 121.452 121.223 -0.220 0.000 2.017 107 L HA -0.210 4.130 4.340 0.000 0.000 0.208 107 L C 2.576 179.374 176.870 -0.121 0.000 1.073 107 L CA 1.522 56.203 54.840 -0.265 0.000 0.745 107 L CB -0.472 41.288 42.059 -0.499 0.000 0.894 107 L HN 0.244 nan 8.230 nan 0.000 0.432 108 E N -0.087 120.087 120.200 -0.044 0.000 2.110 108 E HA -0.231 4.119 4.350 0.000 0.000 0.193 108 E C 2.267 178.870 176.600 0.006 0.000 0.988 108 E CA 1.052 57.467 56.400 0.024 0.000 0.804 108 E CB -0.133 29.598 29.700 0.052 0.000 0.745 108 E HN 0.431 nan 8.360 nan 0.000 0.458 109 L N 0.447 121.656 121.223 -0.023 0.000 1.943 109 L HA -0.232 4.108 4.340 0.000 0.000 0.215 109 L C 2.547 179.408 176.870 -0.015 0.000 1.074 109 L CA 1.146 55.975 54.840 -0.019 0.000 0.759 109 L CB -0.685 41.353 42.059 -0.034 0.000 0.888 109 L HN 0.033 nan 8.230 nan 0.000 0.433 110 V N 0.014 119.901 119.914 -0.045 0.000 2.324 110 V HA -0.328 3.792 4.120 0.000 0.000 0.250 110 V C 2.697 178.814 176.094 0.037 0.000 1.060 110 V CA 2.151 64.430 62.300 -0.036 0.000 1.042 110 V CB -0.991 30.755 31.823 -0.129 0.000 0.650 110 V HN 0.692 nan 8.190 nan 0.000 0.450 111 S N 0.012 115.737 115.700 0.042 0.000 2.345 111 S HA -0.307 4.163 4.470 0.000 0.000 0.220 111 S C 1.986 176.630 174.600 0.073 0.000 1.031 111 S CA 1.614 59.873 58.200 0.099 0.000 0.996 111 S CB -0.578 62.674 63.200 0.086 0.000 0.882 111 S HN 0.507 nan 8.310 nan 0.000 0.445 112 Q N 1.532 121.363 119.800 0.051 0.000 2.226 112 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 112 Q C 1.911 177.933 176.000 0.036 0.000 0.975 112 Q CA 1.408 57.237 55.803 0.042 0.000 0.866 112 Q CB -0.302 28.458 28.738 0.037 0.000 0.915 112 Q HN 0.678 nan 8.270 nan 0.000 0.440 113 K N -0.206 120.216 120.400 0.037 0.000 1.969 113 K HA -0.122 4.198 4.320 0.000 0.000 0.223 113 K C 1.127 177.750 176.600 0.039 0.000 1.048 113 K CA 1.600 57.907 56.287 0.034 0.000 0.983 113 K CB -0.604 31.915 32.500 0.032 0.000 0.738 113 K HN 0.258 nan 8.250 nan 0.000 0.446 114 L N 0.101 121.359 121.223 0.059 0.000 2.671 114 L HA 0.141 4.481 4.340 0.000 0.000 0.188 114 L C 0.448 177.338 176.870 0.033 0.000 1.165 114 L CA -0.586 54.285 54.840 0.051 0.000 0.926 114 L CB -0.222 41.884 42.059 0.078 0.000 1.664 114 L HN 0.094 nan 8.230 nan 0.000 0.512 115 K N 0.403 120.808 120.400 0.009 0.000 3.216 115 K HA 0.347 4.668 4.320 0.000 0.000 0.277 115 K C -0.698 175.885 176.600 -0.029 0.000 1.246 115 K CA -0.086 56.193 56.287 -0.013 0.000 1.227 115 K CB -0.351 32.131 32.500 -0.031 0.000 1.487 115 K HN 0.305 nan 8.250 nan 0.000 0.341 116 L N -0.140 121.085 121.223 0.003 0.000 2.267 116 L HA 0.548 4.888 4.340 0.000 0.000 0.264 116 L C -0.157 176.724 176.870 0.018 0.000 1.021 116 L CA -0.863 53.977 54.840 0.001 0.000 0.861 116 L CB 1.726 43.833 42.059 0.081 0.000 1.443 116 L HN 0.412 nan 8.230 nan 0.000 0.475 117 S N -1.528 114.184 115.700 0.020 0.000 2.607 117 S HA 0.292 4.762 4.470 0.000 0.000 0.273 117 S C 0.435 175.076 174.600 0.067 0.000 1.148 117 S CA -0.474 57.746 58.200 0.034 0.000 0.833 117 S CB 1.538 64.737 63.200 -0.002 0.000 1.130 117 S HN 0.613 nan 8.310 nan 0.000 0.470 118 E N 0.640 120.920 120.200 0.133 0.000 2.160 118 E HA -0.190 4.160 4.350 0.000 0.000 0.195 118 E C 1.405 178.083 176.600 0.130 0.000 0.991 118 E CA 1.157 57.732 56.400 0.292 0.000 0.810 118 E CB -0.042 29.944 29.700 0.476 0.000 0.742 118 E HN 0.433 nan 8.360 nan 0.000 0.466 119 K N 1.255 121.545 120.400 -0.183 0.000 2.026 119 K HA -0.164 4.156 4.320 0.000 0.000 0.208 119 K C 1.409 177.818 176.600 -0.318 0.000 1.048 119 K CA 1.795 57.788 56.287 -0.491 0.000 0.929 119 K CB 0.004 32.287 32.500 -0.363 0.000 0.713 119 K HN -0.012 nan 8.250 nan 0.000 0.439 120 D N -0.285 120.016 120.400 -0.166 0.000 2.213 120 D HA 0.034 4.675 4.640 0.000 0.000 0.205 120 D C 1.726 177.998 176.300 -0.047 0.000 0.961 120 D CA 1.147 55.060 54.000 -0.144 0.000 0.853 120 D CB -0.189 40.531 40.800 -0.134 0.000 0.967 120 D HN 0.307 nan 8.370 nan 0.000 0.496 121 A N 0.555 123.403 122.820 0.046 0.000 1.858 121 A HA -0.170 4.150 4.320 0.000 0.000 0.216 121 A C 2.070 179.613 177.584 -0.067 0.000 1.190 121 A CA 1.224 53.322 52.037 0.101 0.000 0.617 121 A CB -1.195 17.804 19.000 -0.003 0.000 0.827 121 A HN 0.247 nan 8.150 nan 0.000 0.443 122 W N -0.603 120.558 121.300 -0.232 0.000 2.379 122 W HA -0.024 4.636 4.660 0.000 0.000 0.307 122 W C 2.198 178.186 176.519 -0.885 0.000 1.200 122 W CA 1.269 58.339 57.345 -0.459 0.000 1.297 122 W CB -0.478 28.606 29.460 -0.627 0.000 1.140 122 W HN 0.403 nan 8.180 nan 0.000 0.507 123 E N 0.058 119.781 120.200 -0.794 0.000 2.331 123 E HA -0.210 4.140 4.350 0.000 0.000 0.199 123 E C 1.673 178.111 176.600 -0.270 0.000 1.008 123 E CA 1.445 57.311 56.400 -0.891 0.000 0.843 123 E CB -0.058 29.332 29.700 -0.516 0.000 0.761 123 E HN 0.394 nan 8.360 nan 0.000 0.507 124 Q N -2.096 117.682 119.800 -0.036 0.000 2.245 124 Q HA 0.163 4.503 4.340 0.000 0.000 0.250 124 Q C 1.236 177.413 176.000 0.294 0.000 0.830 124 Q CA 0.077 55.988 55.803 0.180 0.000 0.950 124 Q CB 1.347 30.202 28.738 0.196 0.000 1.124 124 Q HN 0.111 nan 8.270 nan 0.000 0.502 125 V N -0.156 119.871 119.914 0.189 0.000 2.784 125 V HA 0.126 4.246 4.120 0.000 0.000 0.231 125 V C 1.949 178.105 176.094 0.103 0.000 1.128 125 V CA 1.334 63.666 62.300 0.055 0.000 1.178 125 V CB -0.446 31.267 31.823 -0.184 0.000 0.943 125 V HN 0.257 nan 8.190 nan 0.000 0.500 126 A N -0.551 122.349 122.820 0.133 0.000 1.902 126 A HA -0.225 4.095 4.320 0.000 0.000 0.217 126 A C 2.063 179.961 177.584 0.522 0.000 1.181 126 A CA 1.902 54.120 52.037 0.302 0.000 0.623 126 A CB -0.878 18.386 19.000 0.441 0.000 0.818 126 A HN 0.683 nan 8.150 nan 0.000 0.443 127 W N 0.199 121.588 121.300 0.150 0.000 2.315 127 W HA -0.202 4.458 4.660 0.000 0.000 0.323 127 W C 2.326 178.901 176.519 0.093 0.000 1.233 127 W CA 1.320 58.744 57.345 0.131 0.000 1.267 127 W CB -0.188 29.351 29.460 0.132 0.000 1.160 127 W HN 0.239 nan 8.180 nan 0.000 0.474 128 K N 0.352 120.961 120.400 0.348 0.000 2.147 128 K HA -0.121 4.199 4.320 0.000 0.000 0.205 128 K C 1.845 178.533 176.600 0.147 0.000 1.049 128 K CA 1.006 57.418 56.287 0.208 0.000 0.936 128 K CB -0.910 31.699 32.500 0.182 0.000 0.722 128 K HN 0.360 nan 8.250 nan 0.000 0.446 129 L N 1.027 122.336 121.223 0.144 0.000 2.109 129 L HA -0.110 4.230 4.340 0.000 0.000 0.207 129 L C 2.281 179.211 176.870 0.100 0.000 1.086 129 L CA 0.832 55.733 54.840 0.103 0.000 0.760 129 L CB -0.274 41.829 42.059 0.074 0.000 0.910 129 L HN 0.136 nan 8.230 nan 0.000 0.437 130 E N 0.626 120.888 120.200 0.103 0.000 2.160 130 E HA -0.158 4.192 4.350 0.000 0.000 0.195 130 E C 1.158 177.780 176.600 0.037 0.000 0.991 130 E CA 1.140 57.570 56.400 0.050 0.000 0.810 130 E CB -0.061 29.639 29.700 -0.001 0.000 0.742 130 E HN 0.370 nan 8.360 nan 0.000 0.466 131 A N 1.085 123.940 122.820 0.059 0.000 3.157 131 A HA 0.202 4.522 4.320 0.000 0.000 0.276 131 A C 1.013 178.641 177.584 0.073 0.000 1.524 131 A CA -0.088 51.981 52.037 0.054 0.000 1.236 131 A CB -0.105 18.928 19.000 0.056 0.000 1.173 131 A HN 0.123 nan 8.150 nan 0.000 0.595 132 K N -0.936 119.516 120.400 0.087 0.000 3.074 132 K HA 0.058 4.378 4.320 0.000 0.000 0.199 132 K C -1.195 175.532 176.600 0.213 0.000 2.101 132 K CA 0.124 56.484 56.287 0.122 0.000 1.479 132 K CB 0.569 33.137 32.500 0.112 0.000 2.392 132 K HN 0.325 nan 8.250 nan 0.000 0.591 133 Y N 1.079 121.386 120.300 0.012 0.000 2.713 133 Y HA 0.307 4.858 4.550 0.000 0.000 0.276 133 Y C -0.124 175.780 175.900 0.007 0.000 1.047 133 Y CA 0.455 58.559 58.100 0.007 0.000 1.215 133 Y CB 1.019 39.482 38.460 0.005 0.000 1.134 133 Y HN 0.648 nan 8.280 nan 0.000 0.577 134 G N 1.777 110.522 108.800 -0.093 0.000 2.547 134 G HA2 -0.309 3.651 3.960 0.000 0.000 0.271 134 G HA3 -0.309 3.651 3.960 0.000 0.000 0.271 134 G C -0.636 174.259 174.900 -0.007 0.000 1.209 134 G CA 0.104 45.148 45.100 -0.093 0.000 0.959 134 G HN 0.408 nan 8.290 nan 0.000 0.563 135 D N 2.245 122.645 120.400 0.000 0.000 2.389 135 D HA 0.464 5.104 4.640 0.000 0.000 0.247 135 D C -0.858 175.473 176.300 0.052 0.000 1.128 135 D CA -1.041 52.978 54.000 0.032 0.000 0.884 135 D CB 1.261 42.080 40.800 0.031 0.000 1.194 135 D HN 0.077 nan 8.370 nan 0.000 0.441 136 P HA -0.097 nan 4.420 nan 0.000 0.217 136 P C 1.607 178.914 177.300 0.012 0.000 1.150 136 P CA 0.837 63.961 63.100 0.040 0.000 0.832 136 P CB -0.090 31.634 31.700 0.039 0.000 0.787 137 I N -3.471 117.106 120.570 0.012 0.000 2.315 137 I HA -0.256 3.914 4.170 0.000 0.000 0.251 137 I C 2.012 178.131 176.117 0.002 0.000 1.125 137 I CA 2.298 63.593 61.300 -0.009 0.000 1.392 137 I CB -1.533 36.469 38.000 0.003 0.000 1.065 137 I HN -0.058 nan 8.210 nan 0.000 0.424 138 T N -0.001 114.570 114.554 0.028 0.000 3.037 138 T HA 0.370 4.720 4.350 0.000 0.000 0.252 138 T C 1.765 176.502 174.700 0.060 0.000 1.073 138 T CA 0.766 62.892 62.100 0.044 0.000 1.091 138 T CB -0.008 68.894 68.868 0.058 0.000 0.935 138 T HN 0.518 nan 8.240 nan 0.000 0.488 139 A N 0.348 123.209 122.820 0.069 0.000 2.169 139 A HA 0.302 4.622 4.320 0.000 0.000 0.212 139 A C 1.975 179.565 177.584 0.010 0.000 1.153 139 A CA 0.459 52.540 52.037 0.072 0.000 0.756 139 A CB -0.419 18.647 19.000 0.110 0.000 0.813 139 A HN 0.595 nan 8.150 nan 0.000 0.471 140 I N -0.562 120.002 120.570 -0.011 0.000 2.400 140 I HA -0.091 4.079 4.170 0.000 0.000 0.248 140 I C 1.883 177.978 176.117 -0.037 0.000 1.109 140 I CA 0.669 61.943 61.300 -0.044 0.000 1.425 140 I CB -0.168 37.788 38.000 -0.073 0.000 1.094 140 I HN 0.221 nan 8.210 nan 0.000 0.425 141 E N 1.179 121.367 120.200 -0.019 0.000 2.338 141 E HA -0.224 4.126 4.350 0.000 0.000 0.197 141 E C 1.862 178.457 176.600 -0.008 0.000 1.007 141 E CA 0.710 57.104 56.400 -0.010 0.000 0.849 141 E CB -0.135 29.568 29.700 0.005 0.000 0.774 141 E HN 0.501 nan 8.360 nan 0.000 0.506 142 K N 0.893 121.286 120.400 -0.010 0.000 2.137 142 K HA 0.051 4.371 4.320 0.000 0.000 0.202 142 K C 2.081 178.657 176.600 -0.040 0.000 1.052 142 K CA 0.845 57.118 56.287 -0.024 0.000 0.961 142 K CB 0.062 32.543 32.500 -0.032 0.000 0.741 142 K HN 0.014 nan 8.250 nan 0.000 0.452 143 A N 1.440 124.235 122.820 -0.042 0.000 1.898 143 A HA -0.093 4.227 4.320 0.000 0.000 0.216 143 A C 2.187 179.744 177.584 -0.045 0.000 1.181 143 A CA 1.613 53.620 52.037 -0.050 0.000 0.620 143 A CB -0.841 18.124 19.000 -0.058 0.000 0.819 143 A HN 0.290 nan 8.150 nan 0.000 0.442 144 V N -2.443 117.446 119.914 -0.041 0.000 2.867 144 V HA -0.143 3.977 4.120 0.000 0.000 0.260 144 V C 1.620 177.698 176.094 -0.027 0.000 1.099 144 V CA 2.356 64.635 62.300 -0.035 0.000 1.122 144 V CB -0.719 31.086 31.823 -0.030 0.000 0.708 144 V HN 0.544 nan 8.190 nan 0.000 0.490 145 K N -0.689 119.696 120.400 -0.025 0.000 2.335 145 K HA 0.181 4.501 4.320 0.000 0.000 0.195 145 K C 2.065 178.651 176.600 -0.024 0.000 1.058 145 K CA 0.488 56.764 56.287 -0.020 0.000 0.988 145 K CB 0.163 32.655 32.500 -0.013 0.000 0.880 145 K HN 0.392 nan 8.250 nan 0.000 0.513 146 E N 0.108 120.289 120.200 -0.032 0.000 2.127 146 E HA 0.112 4.462 4.350 0.000 0.000 0.191 146 E C 1.052 177.633 176.600 -0.032 0.000 0.964 146 E CA 0.835 57.214 56.400 -0.035 0.000 0.832 146 E CB 0.831 30.502 29.700 -0.048 0.000 0.790 146 E HN 0.314 nan 8.360 nan 0.000 0.465 147 G N 1.389 110.168 108.800 -0.035 0.000 2.291 147 G HA2 -0.141 3.819 3.960 0.000 0.000 0.249 147 G HA3 -0.141 3.819 3.960 0.000 0.000 0.249 147 G C -0.312 174.565 174.900 -0.037 0.000 1.340 147 G CA -0.001 45.079 45.100 -0.032 0.000 1.017 147 G HN 0.126 nan 8.290 nan 0.000 0.470 148 E N -0.046 120.135 120.200 -0.032 0.000 2.474 148 E HA 0.239 4.589 4.350 0.000 0.000 0.195 148 E C 1.712 178.296 176.600 -0.026 0.000 1.039 148 E CA 0.549 56.930 56.400 -0.033 0.000 0.881 148 E CB 0.351 30.036 29.700 -0.026 0.000 0.970 148 E HN 0.249 nan 8.360 nan 0.000 0.486 149 K N 1.178 121.563 120.400 -0.025 0.000 2.217 149 K HA -0.000 4.320 4.320 0.000 0.000 0.202 149 K C 1.727 178.312 176.600 -0.025 0.000 1.051 149 K CA 0.686 56.961 56.287 -0.020 0.000 0.952 149 K CB -0.087 32.400 32.500 -0.022 0.000 0.736 149 K HN 0.141 nan 8.250 nan 0.000 0.453 150 I N 0.841 121.389 120.570 -0.036 0.000 2.208 150 I HA -0.250 3.920 4.170 0.000 0.000 0.245 150 I C 1.889 177.990 176.117 -0.027 0.000 1.097 150 I CA 1.386 62.660 61.300 -0.043 0.000 1.363 150 I CB -0.852 37.115 38.000 -0.055 0.000 1.051 150 I HN 0.179 nan 8.210 nan 0.000 0.413 151 L N -0.598 120.608 121.223 -0.029 0.000 2.341 151 L HA -0.053 4.287 4.340 0.000 0.000 0.214 151 L C 2.360 179.235 176.870 0.009 0.000 1.115 151 L CA 0.419 55.245 54.840 -0.023 0.000 0.820 151 L CB -0.197 41.825 42.059 -0.062 0.000 0.944 151 L HN 0.144 nan 8.230 nan 0.000 0.452 152 I N 0.068 120.645 120.570 0.010 0.000 2.876 152 I HA -0.111 4.059 4.170 0.000 0.000 0.264 152 I C 1.243 177.376 176.117 0.027 0.000 1.204 152 I CA 1.239 62.556 61.300 0.028 0.000 1.485 152 I CB -0.181 37.833 38.000 0.024 0.000 1.103 152 I HN 0.055 nan 8.210 nan 0.000 0.446 153 D N 0.320 120.729 120.400 0.015 0.000 2.324 153 D HA 0.204 4.844 4.640 0.000 0.000 0.235 153 D C 1.631 177.949 176.300 0.030 0.000 1.095 153 D CA 0.751 54.761 54.000 0.016 0.000 0.871 153 D CB 0.375 41.174 40.800 -0.002 0.000 0.906 153 D HN 0.442 nan 8.370 nan 0.000 0.522 154 A N -1.083 121.760 122.820 0.040 0.000 2.138 154 A HA 0.550 4.870 4.320 0.000 0.000 0.203 154 A C 1.724 179.352 177.584 0.073 0.000 1.286 154 A CA 0.774 52.846 52.037 0.059 0.000 0.929 154 A CB 0.685 19.721 19.000 0.059 0.000 0.975 154 A HN 0.194 nan 8.150 nan 0.000 0.480 155 G N -1.379 107.465 108.800 0.073 0.000 2.318 155 G HA2 -0.097 3.863 3.960 0.000 0.000 0.172 155 G HA3 -0.097 3.863 3.960 0.000 0.000 0.172 155 G C 0.162 175.128 174.900 0.110 0.000 1.002 155 G CA -0.106 45.044 45.100 0.084 0.000 0.697 155 G HN 0.761 nan 8.290 nan 0.000 0.483 156 V N 3.240 123.229 119.914 0.125 0.000 2.681 156 V HA 0.226 4.346 4.120 0.000 0.000 0.306 156 V C -1.138 175.091 176.094 0.224 0.000 1.077 156 V CA 0.374 62.796 62.300 0.202 0.000 1.224 156 V CB 0.680 32.587 31.823 0.141 0.000 0.879 156 V HN 0.321 nan 8.190 nan 0.000 0.494 157 P HA 0.228 nan 4.420 nan 0.000 0.260 157 P C 0.273 177.694 177.300 0.201 0.000 1.651 157 P CA 0.095 63.283 63.100 0.147 0.000 1.139 157 P CB 0.333 32.029 31.700 -0.007 0.000 1.756 158 E N 0.799 121.106 120.200 0.179 0.000 3.395 158 E HA -0.239 4.111 4.350 0.000 0.000 0.254 158 E C 0.507 177.254 176.600 0.245 0.000 1.446 158 E CA 1.032 57.520 56.400 0.146 0.000 2.083 158 E CB -1.116 28.627 29.700 0.073 0.000 2.051 158 E HN 0.500 nan 8.360 nan 0.000 0.502 159 I N -0.245 120.434 120.570 0.182 0.000 3.771 159 I HA 0.167 4.337 4.170 0.000 0.000 0.327 159 I C 1.091 177.348 176.117 0.233 0.000 1.435 159 I CA -0.233 61.159 61.300 0.154 0.000 1.259 159 I CB -0.532 37.518 38.000 0.084 0.000 1.292 159 I HN 0.389 nan 8.210 nan 0.000 0.429 160 W N 1.168 122.454 121.300 -0.022 0.000 2.862 160 W HA 0.329 4.989 4.660 0.000 0.000 0.376 160 W C 1.189 177.689 176.519 -0.032 0.000 1.028 160 W CA -0.087 57.242 57.345 -0.028 0.000 1.757 160 W CB -1.115 28.325 29.460 -0.033 0.000 1.128 160 W HN 0.156 nan 8.180 nan 0.000 0.566 161 V N 3.051 122.852 119.914 -0.188 0.000 2.358 161 V HA -0.237 3.883 4.120 0.000 0.000 0.246 161 V C 2.399 178.372 176.094 -0.201 0.000 1.047 161 V CA 2.357 64.471 62.300 -0.309 0.000 1.035 161 V CB -0.162 31.572 31.823 -0.147 0.000 0.658 161 V HN 0.065 nan 8.190 nan 0.000 0.452 162 K N 0.526 120.871 120.400 -0.091 0.000 2.074 162 K HA -0.133 4.187 4.320 0.000 0.000 0.209 162 K C 0.162 176.717 176.600 -0.075 0.000 1.048 162 K CA 2.020 58.269 56.287 -0.063 0.000 0.926 162 K CB -1.727 30.760 32.500 -0.020 0.000 0.713 162 K HN 0.473 nan 8.250 nan 0.000 0.444 163 P HA -0.172 nan 4.420 nan 0.000 0.216 163 P C 1.422 178.648 177.300 -0.124 0.000 1.150 163 P CA 0.856 63.915 63.100 -0.068 0.000 0.837 163 P CB 0.051 31.734 31.700 -0.029 0.000 0.786 164 L N -1.009 120.087 121.223 -0.213 0.000 2.027 164 L HA -0.109 4.231 4.340 0.000 0.000 0.206 164 L C 2.171 178.942 176.870 -0.165 0.000 1.074 164 L CA 1.805 56.498 54.840 -0.245 0.000 0.745 164 L CB -1.341 40.492 42.059 -0.375 0.000 0.898 164 L HN -0.116 nan 8.230 nan 0.000 0.433 165 L N -0.894 120.245 121.223 -0.139 0.000 2.156 165 L HA -0.152 4.188 4.340 0.000 0.000 0.208 165 L C 2.477 179.306 176.870 -0.068 0.000 1.095 165 L CA 1.117 55.900 54.840 -0.096 0.000 0.770 165 L CB -0.450 41.560 42.059 -0.082 0.000 0.914 165 L HN 0.376 nan 8.230 nan 0.000 0.439 166 E N -0.311 119.851 120.200 -0.063 0.000 2.150 166 E HA -0.242 4.108 4.350 0.000 0.000 0.193 166 E C 1.868 178.445 176.600 -0.039 0.000 0.985 166 E CA 0.920 57.294 56.400 -0.043 0.000 0.814 166 E CB 0.176 29.855 29.700 -0.035 0.000 0.752 166 E HN 0.285 nan 8.360 nan 0.000 0.466 167 E N 0.503 120.671 120.200 -0.053 0.000 2.250 167 E HA 0.021 4.371 4.350 0.000 0.000 0.192 167 E C 1.659 178.236 176.600 -0.038 0.000 0.986 167 E CA 0.876 57.250 56.400 -0.045 0.000 0.849 167 E CB 0.038 29.700 29.700 -0.063 0.000 0.797 167 E HN 0.189 nan 8.360 nan 0.000 0.482 168 A N 0.228 123.013 122.820 -0.058 0.000 1.929 168 A HA -0.100 4.220 4.320 0.000 0.000 0.216 168 A C 2.293 179.873 177.584 -0.006 0.000 1.176 168 A CA 1.666 53.674 52.037 -0.048 0.000 0.628 168 A CB -0.742 18.210 19.000 -0.079 0.000 0.816 168 A HN 0.356 nan 8.150 nan 0.000 0.444 169 S N -0.218 115.472 115.700 -0.017 0.000 2.447 169 S HA -0.102 4.368 4.470 0.000 0.000 0.233 169 S C 1.788 176.390 174.600 0.003 0.000 1.006 169 S CA 1.238 59.433 58.200 -0.008 0.000 0.957 169 S CB -0.246 62.943 63.200 -0.019 0.000 0.773 169 S HN 0.557 nan 8.310 nan 0.000 0.507 170 K N 0.684 121.090 120.400 0.009 0.000 1.991 170 K HA -0.182 4.138 4.320 0.000 0.000 0.212 170 K C 2.247 178.862 176.600 0.025 0.000 1.049 170 K CA 1.890 58.184 56.287 0.012 0.000 0.932 170 K CB -0.435 32.075 32.500 0.017 0.000 0.717 170 K HN 0.548 nan 8.250 nan 0.000 0.441 171 H N -0.049 118.999 119.070 -0.037 0.000 2.456 171 H HA -0.044 4.512 4.556 0.000 0.000 0.296 171 H C 1.621 176.931 175.328 -0.031 0.000 1.079 171 H CA 1.517 57.543 56.048 -0.036 0.000 1.322 171 H CB 0.107 29.842 29.762 -0.044 0.000 1.388 171 H HN 0.298 nan 8.280 nan 0.000 0.538 172 A N 0.420 123.269 122.820 0.049 0.000 1.897 172 A HA -0.089 4.231 4.320 0.000 0.000 0.215 172 A C 2.187 179.749 177.584 -0.038 0.000 1.181 172 A CA 1.365 53.408 52.037 0.010 0.000 0.620 172 A CB -0.121 18.893 19.000 0.024 0.000 0.821 172 A HN 0.427 nan 8.150 nan 0.000 0.443 173 E N 0.157 120.335 120.200 -0.037 0.000 2.274 173 E HA -0.135 4.215 4.350 0.000 0.000 0.194 173 E C 1.770 178.331 176.600 -0.065 0.000 0.996 173 E CA 0.891 57.266 56.400 -0.042 0.000 0.840 173 E CB -0.171 29.511 29.700 -0.030 0.000 0.772 173 E HN 0.762 nan 8.360 nan 0.000 0.491 174 E N 0.760 120.897 120.200 -0.106 0.000 2.047 174 E HA -0.135 4.215 4.350 0.000 0.000 0.191 174 E C 1.218 177.736 176.600 -0.136 0.000 0.987 174 E CA 0.700 57.020 56.400 -0.135 0.000 0.799 174 E CB -0.110 29.463 29.700 -0.212 0.000 0.752 174 E HN 0.182 nan 8.360 nan 0.000 0.449 175 R N 2.404 122.804 120.500 -0.166 0.000 4.263 175 R HA 0.126 4.466 4.340 0.000 0.000 0.248 175 R C -0.544 175.718 176.300 -0.064 0.000 1.796 175 R CA -0.110 55.919 56.100 -0.119 0.000 1.518 175 R CB -0.713 29.507 30.300 -0.134 0.000 1.342 175 R HN -0.007 nan 8.270 nan 0.000 0.706 176 K N 0.231 120.600 120.400 -0.053 0.000 2.201 176 K HA 0.416 4.736 4.320 0.000 0.000 0.278 176 K C -0.160 176.427 176.600 -0.023 0.000 1.027 176 K CA -0.800 55.468 56.287 -0.032 0.000 0.909 176 K CB 1.830 34.312 32.500 -0.028 0.000 1.062 176 K HN 0.120 nan 8.250 nan 0.000 0.465 177 V N -1.058 118.848 119.914 -0.014 0.000 3.159 177 V HA 0.617 4.737 4.120 0.000 0.000 0.308 177 V C -1.237 174.855 176.094 -0.004 0.000 1.190 177 V CA -1.096 61.199 62.300 -0.009 0.000 1.037 177 V CB 1.907 33.725 31.823 -0.008 0.000 1.060 177 V HN 0.949 nan 8.190 nan 0.000 0.437 178 K N 2.133 122.533 120.400 -0.001 0.000 2.443 178 K HA 0.678 4.998 4.320 0.000 0.000 0.252 178 K C -1.533 175.067 176.600 -0.000 0.000 0.933 178 K CA -0.849 55.440 56.287 0.003 0.000 0.792 178 K CB 2.097 34.605 32.500 0.013 0.000 1.185 178 K HN 0.779 nan 8.250 nan 0.000 0.425 179 M N 3.146 122.742 119.600 -0.006 0.000 2.167 179 M HA 0.238 4.718 4.480 0.000 0.000 0.333 179 M C -0.939 175.350 176.300 -0.018 0.000 1.030 179 M CA -0.435 54.857 55.300 -0.013 0.000 0.963 179 M CB 1.246 33.833 32.600 -0.022 0.000 1.589 179 M HN 0.710 nan 8.290 nan 0.000 0.431 180 S N 1.939 117.629 115.700 -0.016 0.000 2.647 180 S HA 0.874 5.344 4.470 0.000 0.000 0.300 180 S C -0.126 174.454 174.600 -0.033 0.000 1.129 180 S CA -0.799 57.386 58.200 -0.025 0.000 1.029 180 S CB 1.745 64.940 63.200 -0.009 0.000 1.007 180 S HN 0.805 nan 8.310 nan 0.000 0.484 181 G N 1.680 110.452 108.800 -0.046 0.000 2.531 181 G HA2 0.681 4.641 3.960 0.000 0.000 0.313 181 G HA3 0.681 4.641 3.960 0.000 0.000 0.313 181 G C -1.359 173.511 174.900 -0.050 0.000 1.238 181 G CA -0.779 44.296 45.100 -0.042 0.000 0.994 181 G HN 0.636 nan 8.290 nan 0.000 0.493 182 L N 0.746 121.947 121.223 -0.038 0.000 2.410 182 L HA 0.642 4.982 4.340 0.000 0.000 0.270 182 L C -0.159 176.700 176.870 -0.017 0.000 0.983 182 L CA -0.726 54.093 54.840 -0.035 0.000 0.822 182 L CB 1.195 43.235 42.059 -0.030 0.000 1.285 182 L HN 0.676 nan 8.230 nan 0.000 0.409 183 I N 0.547 121.118 120.570 0.000 0.000 3.239 183 I HA 0.832 5.002 4.170 0.000 0.000 0.314 183 I C -0.569 175.589 176.117 0.069 0.000 1.126 183 I CA -0.675 60.641 61.300 0.026 0.000 0.973 183 I CB 2.625 40.639 38.000 0.023 0.000 1.252 183 I HN 0.599 nan 8.210 nan 0.000 0.463 184 T N 0.211 114.814 114.554 0.082 0.000 2.928 184 T HA 0.697 5.047 4.350 0.000 0.000 0.296 184 T C -0.821 173.969 174.700 0.149 0.000 1.000 184 T CA -0.635 61.537 62.100 0.120 0.000 0.989 184 T CB 1.410 70.305 68.868 0.046 0.000 1.005 184 T HN 0.497 nan 8.240 nan 0.000 0.442 185 V N 3.517 123.604 119.914 0.288 0.000 2.409 185 V HA 0.687 4.807 4.120 0.000 0.000 0.291 185 V C 0.114 176.324 176.094 0.195 0.000 1.020 185 V CA -0.817 61.588 62.300 0.174 0.000 0.848 185 V CB 1.436 33.250 31.823 -0.015 0.000 0.990 185 V HN 0.982 nan 8.190 nan 0.000 0.430 186 R N 2.622 123.178 120.500 0.093 0.000 2.721 186 R HA 0.418 4.758 4.340 0.000 0.000 0.272 186 R C -0.789 175.534 176.300 0.039 0.000 1.721 186 R CA -0.102 56.042 56.100 0.073 0.000 1.325 186 R CB 1.430 31.764 30.300 0.056 0.000 1.271 186 R HN 0.773 nan 8.270 nan 0.000 0.556 187 T N 1.955 116.527 114.554 0.030 0.000 2.823 187 T HA 0.355 4.705 4.350 0.000 0.000 0.279 187 T C -0.672 174.037 174.700 0.015 0.000 0.998 187 T CA -0.807 61.301 62.100 0.014 0.000 0.994 187 T CB 0.695 69.563 68.868 0.000 0.000 0.960 187 T HN 0.627 nan 8.240 nan 0.000 0.448 188 N N 4.763 123.469 118.700 0.011 0.000 2.501 188 N HA 0.403 5.143 4.740 0.000 0.000 0.245 188 N C -0.812 174.701 175.510 0.006 0.000 0.974 188 N CA -0.695 52.361 53.050 0.010 0.000 0.941 188 N CB 1.444 39.936 38.487 0.009 0.000 1.122 188 N HN 0.569 nan 8.380 nan 0.000 0.507 189 E N 1.285 121.487 120.200 0.005 0.000 2.446 189 E HA 0.367 4.717 4.350 0.000 0.000 0.276 189 E C -1.682 174.919 176.600 0.002 0.000 0.969 189 E CA -1.418 54.983 56.400 0.002 0.000 0.800 189 E CB 1.523 31.222 29.700 -0.001 0.000 1.341 189 E HN 0.138 nan 8.360 nan 0.000 0.460 190 P HA -0.072 nan 4.420 nan 0.000 0.216 190 P C 0.044 177.345 177.300 0.002 0.000 1.153 190 P CA 1.156 64.257 63.100 0.001 0.000 0.858 190 P CB 0.253 31.953 31.700 0.000 0.000 0.789 191 L N -1.385 119.838 121.223 0.000 0.000 2.556 191 L HA 0.388 4.728 4.340 0.000 0.000 0.243 191 L C 1.480 178.349 176.870 -0.002 0.000 1.331 191 L CA -0.122 54.718 54.840 -0.000 0.000 0.927 191 L CB 0.409 42.467 42.059 -0.002 0.000 1.219 191 L HN -0.128 nan 8.230 nan 0.000 0.490 192 G N 0.292 109.093 108.800 0.002 0.000 2.514 192 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 192 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 192 G C 1.331 176.228 174.900 -0.005 0.000 1.198 192 G CA 1.280 46.380 45.100 0.001 0.000 0.780 192 G HN 0.312 nan 8.290 nan 0.000 0.565 193 V N 0.660 120.575 119.914 0.001 0.000 2.594 193 V HA -0.116 4.004 4.120 0.000 0.000 0.253 193 V C 2.553 178.638 176.094 -0.016 0.000 1.069 193 V CA 2.124 64.422 62.300 -0.004 0.000 1.082 193 V CB -0.403 31.426 31.823 0.011 0.000 0.680 193 V HN 0.378 nan 8.190 nan 0.000 0.469 194 E N 0.206 120.400 120.200 -0.011 0.000 2.106 194 E HA -0.133 4.217 4.350 0.000 0.000 0.192 194 E C 2.271 178.859 176.600 -0.020 0.000 0.984 194 E CA 0.905 57.297 56.400 -0.013 0.000 0.806 194 E CB -0.059 29.636 29.700 -0.008 0.000 0.750 194 E HN 0.319 nan 8.360 nan 0.000 0.458 195 K N 0.074 120.461 120.400 -0.022 0.000 2.076 195 K HA 0.010 4.330 4.320 0.000 0.000 0.204 195 K C 2.158 178.732 176.600 -0.044 0.000 1.051 195 K CA 0.708 56.979 56.287 -0.027 0.000 0.949 195 K CB -0.274 32.214 32.500 -0.021 0.000 0.726 195 K HN 0.257 nan 8.250 nan 0.000 0.443 196 I N 1.173 121.709 120.570 -0.056 0.000 2.163 196 I HA -0.324 3.846 4.170 0.000 0.000 0.243 196 I C 2.151 178.203 176.117 -0.107 0.000 1.085 196 I CA 1.486 62.726 61.300 -0.100 0.000 1.347 196 I CB -0.214 37.709 38.000 -0.129 0.000 1.044 196 I HN 0.158 nan 8.210 nan 0.000 0.408 197 K N 0.245 120.600 120.400 -0.076 0.000 2.155 197 K HA -0.192 4.128 4.320 0.000 0.000 0.203 197 K C 2.044 178.615 176.600 -0.048 0.000 1.052 197 K CA 1.040 57.290 56.287 -0.062 0.000 0.948 197 K CB -0.086 32.392 32.500 -0.038 0.000 0.728 197 K HN 0.358 nan 8.250 nan 0.000 0.448 198 E N 1.075 121.251 120.200 -0.040 0.000 2.072 198 E HA -0.144 4.206 4.350 0.000 0.000 0.190 198 E C 1.966 178.546 176.600 -0.033 0.000 0.982 198 E CA 1.226 57.608 56.400 -0.030 0.000 0.803 198 E CB 0.212 29.898 29.700 -0.023 0.000 0.755 198 E HN 0.172 nan 8.360 nan 0.000 0.453 199 V N -0.683 119.206 119.914 -0.042 0.000 2.379 199 V HA -0.145 3.975 4.120 0.000 0.000 0.245 199 V C 2.362 178.427 176.094 -0.048 0.000 1.044 199 V CA 1.165 63.440 62.300 -0.041 0.000 1.036 199 V CB -0.667 31.128 31.823 -0.045 0.000 0.664 199 V HN 0.207 nan 8.190 nan 0.000 0.453 200 I N 1.274 121.805 120.570 -0.066 0.000 2.264 200 I HA -0.213 3.957 4.170 0.000 0.000 0.248 200 I C 2.752 178.842 176.117 -0.045 0.000 1.111 200 I CA 1.968 63.227 61.300 -0.069 0.000 1.382 200 I CB -0.442 37.501 38.000 -0.096 0.000 1.060 200 I HN 0.329 nan 8.210 nan 0.000 0.418 201 S N 0.208 115.885 115.700 -0.037 0.000 2.383 201 S HA -0.138 4.332 4.470 0.000 0.000 0.227 201 S C 2.037 176.627 174.600 -0.017 0.000 1.026 201 S CA 0.928 59.114 58.200 -0.024 0.000 0.981 201 S CB -0.125 63.063 63.200 -0.020 0.000 0.818 201 S HN 0.288 nan 8.310 nan 0.000 0.472 202 K N 1.877 122.266 120.400 -0.018 0.000 2.057 202 K HA 0.081 4.401 4.320 0.000 0.000 0.206 202 K C 2.158 178.753 176.600 -0.008 0.000 1.050 202 K CA 1.273 57.553 56.287 -0.011 0.000 0.935 202 K CB -0.540 31.952 32.500 -0.013 0.000 0.715 202 K HN 0.306 nan 8.250 nan 0.000 0.439 203 A N 1.312 124.124 122.820 -0.015 0.000 1.855 203 A HA -0.088 4.232 4.320 0.000 0.000 0.215 203 A C 2.330 179.911 177.584 -0.006 0.000 1.191 203 A CA 1.173 53.203 52.037 -0.011 0.000 0.613 203 A CB -0.676 18.310 19.000 -0.023 0.000 0.829 203 A HN 0.289 nan 8.150 nan 0.000 0.442 204 L N -0.021 121.194 121.223 -0.013 0.000 2.265 204 L HA -0.092 4.248 4.340 0.000 0.000 0.215 204 L C 1.322 178.196 176.870 0.006 0.000 1.117 204 L CA 0.344 55.179 54.840 -0.009 0.000 0.782 204 L CB -0.541 41.509 42.059 -0.015 0.000 0.914 204 L HN 0.526 nan 8.230 nan 0.000 0.441 205 E N 1.881 122.085 120.200 0.006 0.000 2.558 205 E HA -0.156 4.194 4.350 0.000 0.000 0.255 205 E C -0.230 176.384 176.600 0.024 0.000 0.968 205 E CA 0.139 56.545 56.400 0.011 0.000 0.939 205 E CB -0.044 29.660 29.700 0.006 0.000 0.921 205 E HN 0.311 nan 8.360 nan 0.000 0.477 206 N N 3.777 122.493 118.700 0.027 0.000 2.671 206 N HA -0.221 4.519 4.740 0.000 0.000 0.261 206 N C 0.180 175.730 175.510 0.068 0.000 1.053 206 N CA 0.235 53.308 53.050 0.038 0.000 0.732 206 N CB -0.491 38.014 38.487 0.029 0.000 0.887 206 N HN 0.567 nan 8.380 nan 0.000 0.546 207 I N -0.268 120.351 120.570 0.081 0.000 4.124 207 I HA -0.037 4.133 4.170 0.000 0.000 0.311 207 I C 1.611 177.837 176.117 0.181 0.000 1.259 207 I CA 0.075 61.464 61.300 0.149 0.000 1.315 207 I CB 0.096 38.144 38.000 0.081 0.000 1.223 207 I HN 0.211 nan 8.210 nan 0.000 0.441 208 E N 1.375 121.635 120.200 0.100 0.000 2.347 208 E HA -0.218 4.132 4.350 0.000 0.000 0.196 208 E C 1.896 178.546 176.600 0.083 0.000 1.008 208 E CA 0.803 57.258 56.400 0.091 0.000 0.852 208 E CB 0.072 29.800 29.700 0.048 0.000 0.783 208 E HN 0.609 nan 8.360 nan 0.000 0.505 209 Q N 0.908 120.749 119.800 0.069 0.000 2.096 209 Q HA -0.126 4.214 4.340 0.000 0.000 0.197 209 Q C 1.211 177.232 176.000 0.035 0.000 0.964 209 Q CA 1.166 56.995 55.803 0.044 0.000 0.838 209 Q CB 0.050 28.806 28.738 0.030 0.000 0.906 209 Q HN 0.066 nan 8.270 nan 0.000 0.444 210 D N 0.409 120.828 120.400 0.031 0.000 2.110 210 D HA -0.051 4.589 4.640 0.000 0.000 0.202 210 D C -0.067 176.155 176.300 -0.130 0.000 0.975 210 D CA 0.819 54.775 54.000 -0.073 0.000 0.839 210 D CB -0.110 40.607 40.800 -0.139 0.000 0.996 210 D HN 0.229 nan 8.370 nan 0.000 0.464 211 Y N 1.300 121.607 120.300 0.012 0.000 2.613 211 Y HA 0.215 4.765 4.550 0.000 0.000 0.354 211 Y C 0.368 176.276 175.900 0.013 0.000 1.063 211 Y CA -0.419 57.688 58.100 0.012 0.000 1.384 211 Y CB 0.349 38.814 38.460 0.008 0.000 1.199 211 Y HN -0.242 nan 8.280 nan 0.000 0.517 212 E N 2.213 122.478 120.200 0.109 0.000 2.046 212 E HA 0.327 4.677 4.350 0.000 0.000 0.279 212 E C 0.274 176.922 176.600 0.079 0.000 0.989 212 E CA 0.005 56.453 56.400 0.081 0.000 0.798 212 E CB 0.828 30.560 29.700 0.053 0.000 1.086 212 E HN 0.535 nan 8.360 nan 0.000 0.399 213 S N 4.088 119.832 115.700 0.074 0.000 3.556 213 S HA -0.006 4.464 4.470 0.000 0.000 0.136 213 S C -0.205 174.420 174.600 0.042 0.000 0.816 213 S CA 0.011 58.245 58.200 0.057 0.000 1.420 213 S CB -0.925 62.316 63.200 0.068 0.000 1.235 213 S HN 0.383 nan 8.310 nan 0.000 0.338 214 L N 2.748 123.998 121.223 0.045 0.000 2.479 214 L HA 0.409 4.749 4.340 0.000 0.000 0.270 214 L C 1.065 177.947 176.870 0.020 0.000 1.236 214 L CA 0.171 55.026 54.840 0.025 0.000 0.823 214 L CB -0.644 41.425 42.059 0.016 0.000 1.098 214 L HN 0.522 nan 8.230 nan 0.000 0.500 215 L N 0.010 121.240 121.223 0.011 0.000 2.624 215 L HA 0.263 4.603 4.340 0.000 0.000 0.222 215 L C 0.444 177.318 176.870 0.007 0.000 1.046 215 L CA 0.165 55.009 54.840 0.007 0.000 0.872 215 L CB 0.165 42.226 42.059 0.003 0.000 1.190 215 L HN 0.906 nan 8.230 nan 0.000 0.487 216 N N -0.088 118.616 118.700 0.008 0.000 2.745 216 N HA 0.526 5.266 4.740 0.000 0.000 0.256 216 N C -1.636 173.882 175.510 0.015 0.000 1.268 216 N CA -0.632 52.424 53.050 0.010 0.000 0.887 216 N CB 2.554 41.047 38.487 0.010 0.000 1.575 216 N HN -0.198 nan 8.380 nan 0.000 0.496 217 I N 0.324 120.905 120.570 0.019 0.000 2.647 217 I HA 0.413 4.583 4.170 0.000 0.000 0.295 217 I C -0.752 175.396 176.117 0.052 0.000 1.078 217 I CA -0.291 61.023 61.300 0.024 0.000 1.048 217 I CB 2.208 40.208 38.000 0.000 0.000 1.239 217 I HN 0.444 nan 8.210 nan 0.000 0.421 218 K N 6.144 126.598 120.400 0.090 0.000 2.640 218 K HA 0.547 4.867 4.320 0.000 0.000 0.245 218 K C -1.075 175.603 176.600 0.130 0.000 0.962 218 K CA -0.323 56.071 56.287 0.178 0.000 0.896 218 K CB 1.706 34.393 32.500 0.313 0.000 1.147 218 K HN 0.487 nan 8.250 nan 0.000 0.445 219 I N 5.043 125.646 120.570 0.054 0.000 2.234 219 I HA 0.140 4.310 4.170 0.000 0.000 0.287 219 I C -0.163 175.955 176.117 0.003 0.000 1.131 219 I CA -0.784 60.480 61.300 -0.060 0.000 1.335 219 I CB -0.781 37.181 38.000 -0.062 0.000 1.511 219 I HN 0.498 nan 8.210 nan 0.000 0.588 220 Y N 0.988 121.323 120.300 0.059 0.000 2.326 220 Y HA 0.519 5.069 4.550 0.000 0.000 0.324 220 Y C 0.795 176.795 175.900 0.166 0.000 1.291 220 Y CA -1.059 57.093 58.100 0.087 0.000 1.348 220 Y CB 0.200 38.690 38.460 0.051 0.000 1.294 220 Y HN 0.099 nan 8.280 nan 0.000 0.525 221 T N 2.293 117.054 114.554 0.346 0.000 2.897 221 T HA 0.204 4.554 4.350 0.000 0.000 0.294 221 T C 0.514 175.288 174.700 0.123 0.000 1.004 221 T CA -0.604 61.633 62.100 0.228 0.000 1.106 221 T CB 0.383 69.368 68.868 0.195 0.000 0.949 221 T HN 0.812 nan 8.240 nan 0.000 0.520 222 I N 2.941 123.484 120.570 -0.045 0.000 3.136 222 I HA 0.355 4.526 4.170 0.000 0.000 0.262 222 I C 1.166 177.242 176.117 -0.068 0.000 1.132 222 I CA 0.865 62.164 61.300 -0.003 0.000 1.450 222 I CB -0.356 37.633 38.000 -0.017 0.000 1.315 222 I HN 0.737 nan 8.210 nan 0.000 0.460 223 G N 0.060 108.758 108.800 -0.170 0.000 3.441 223 G HA2 0.493 4.453 3.960 0.000 0.000 0.195 223 G HA3 0.493 4.453 3.960 0.000 0.000 0.195 223 G C 0.737 175.510 174.900 -0.211 0.000 1.633 223 G CA 0.686 45.691 45.100 -0.158 0.000 0.895 223 G HN 0.418 nan 8.290 nan 0.000 0.654 224 A N -0.804 121.879 122.820 -0.228 0.000 1.917 224 A HA 0.436 4.757 4.320 0.000 0.000 0.200 224 A C -0.486 176.938 177.584 -0.266 0.000 1.671 224 A CA 0.946 52.862 52.037 -0.203 0.000 1.034 224 A CB -0.514 18.431 19.000 -0.090 0.000 1.057 224 A HN 0.392 nan 8.150 nan 0.000 0.507 225 P HA 0.135 nan 4.420 nan 0.000 0.245 225 P C 0.044 177.219 177.300 -0.208 0.000 1.199 225 P CA 0.185 63.210 63.100 -0.126 0.000 0.807 225 P CB 0.195 31.866 31.700 -0.047 0.000 1.002 226 R N -0.238 120.035 120.500 -0.379 0.000 2.532 226 R HA 0.601 4.941 4.340 0.000 0.000 0.295 226 R C -1.221 174.759 176.300 -0.534 0.000 0.968 226 R CA -0.669 55.262 56.100 -0.282 0.000 0.916 226 R CB 0.793 31.006 30.300 -0.145 0.000 1.124 226 R HN -0.112 nan 8.270 nan 0.000 0.463 227 Y N 0.333 120.595 120.300 -0.064 0.000 2.512 227 Y HA 0.432 4.982 4.550 0.000 0.000 0.348 227 Y C -0.089 175.708 175.900 -0.172 0.000 0.990 227 Y CA -1.268 56.770 58.100 -0.104 0.000 1.033 227 Y CB 1.937 40.344 38.460 -0.088 0.000 1.259 227 Y HN 0.593 nan 8.280 nan 0.000 0.461 228 R N 0.847 121.243 120.500 -0.173 0.000 2.486 228 R HA 0.802 5.142 4.340 0.000 0.000 0.286 228 R C -1.952 174.115 176.300 -0.389 0.000 0.999 228 R CA -0.518 55.378 56.100 -0.340 0.000 0.993 228 R CB 1.080 31.046 30.300 -0.556 0.000 1.084 228 R HN 0.532 nan 8.270 nan 0.000 0.487 229 V N 3.820 123.590 119.914 -0.239 0.000 2.448 229 V HA 0.396 4.516 4.120 0.000 0.000 0.295 229 V C -0.960 175.064 176.094 -0.116 0.000 1.025 229 V CA -0.763 61.436 62.300 -0.167 0.000 0.859 229 V CB 1.753 33.516 31.823 -0.099 0.000 0.988 229 V HN 0.775 nan 8.190 nan 0.000 0.431 230 D N 2.744 123.110 120.400 -0.056 0.000 2.505 230 D HA 0.652 5.292 4.640 0.000 0.000 0.249 230 D C -0.897 175.410 176.300 0.012 0.000 1.082 230 D CA -0.083 53.928 54.000 0.019 0.000 0.839 230 D CB 2.350 43.235 40.800 0.142 0.000 1.317 230 D HN 0.292 nan 8.370 nan 0.000 0.497 231 V N 2.435 122.347 119.914 -0.004 0.000 2.487 231 V HA 0.496 4.616 4.120 0.000 0.000 0.298 231 V C -0.374 175.718 176.094 -0.004 0.000 1.028 231 V CA -0.787 61.504 62.300 -0.015 0.000 0.860 231 V CB 2.032 33.826 31.823 -0.049 0.000 0.991 231 V HN 0.298 nan 8.190 nan 0.000 0.427 232 V N 4.238 124.153 119.914 0.002 0.000 2.409 232 V HA 0.904 5.024 4.120 0.000 0.000 0.290 232 V C 0.489 176.584 176.094 0.002 0.000 1.017 232 V CA 0.078 62.380 62.300 0.003 0.000 0.841 232 V CB 1.297 33.125 31.823 0.008 0.000 1.003 232 V HN 1.024 nan 8.190 nan 0.000 0.426 233 G N 2.224 111.025 108.800 0.002 0.000 2.866 233 G HA2 0.582 4.542 3.960 0.000 0.000 0.289 233 G HA3 0.582 4.542 3.960 0.000 0.000 0.289 233 G C 0.040 174.945 174.900 0.008 0.000 1.396 233 G CA 0.162 45.266 45.100 0.008 0.000 0.848 233 G HN 0.558 nan 8.290 nan 0.000 0.515 234 T N -1.454 113.109 114.554 0.015 0.000 3.258 234 T HA 0.382 4.732 4.350 0.000 0.000 0.259 234 T C 0.069 174.782 174.700 0.022 0.000 0.963 234 T CA -0.599 61.510 62.100 0.014 0.000 0.919 234 T CB -0.374 68.506 68.868 0.020 0.000 1.110 234 T HN 0.410 nan 8.240 nan 0.000 0.550 235 N N 0.954 119.667 118.700 0.023 0.000 2.537 235 N HA 0.304 5.044 4.740 0.000 0.000 0.281 235 N C -2.706 172.819 175.510 0.025 0.000 1.097 235 N CA -1.555 51.513 53.050 0.029 0.000 0.964 235 N CB 2.602 41.114 38.487 0.043 0.000 1.588 235 N HN -0.168 nan 8.380 nan 0.000 0.511 236 P HA -0.156 nan 4.420 nan 0.000 0.213 236 P C 1.205 178.518 177.300 0.022 0.000 1.170 236 P CA 1.600 64.710 63.100 0.017 0.000 0.902 236 P CB 0.479 32.188 31.700 0.017 0.000 0.789 237 K N 0.347 120.766 120.400 0.033 0.000 2.009 237 K HA -0.185 4.135 4.320 0.000 0.000 0.210 237 K C 2.025 178.662 176.600 0.061 0.000 1.049 237 K CA 1.709 58.023 56.287 0.045 0.000 0.929 237 K CB -1.106 31.425 32.500 0.053 0.000 0.714 237 K HN -0.046 nan 8.250 nan 0.000 0.440 238 E N 0.411 120.659 120.200 0.079 0.000 2.086 238 E HA -0.239 4.111 4.350 0.000 0.000 0.200 238 E C 1.973 178.586 176.600 0.022 0.000 1.012 238 E CA 1.524 57.993 56.400 0.115 0.000 0.812 238 E CB -0.574 29.194 29.700 0.113 0.000 0.743 238 E HN 0.456 nan 8.360 nan 0.000 0.453 239 A N 1.654 124.474 122.820 0.001 0.000 1.828 239 A HA -0.207 4.113 4.320 0.000 0.000 0.215 239 A C 2.481 180.028 177.584 -0.061 0.000 1.203 239 A CA 2.824 54.840 52.037 -0.035 0.000 0.614 239 A CB -0.920 18.070 19.000 -0.016 0.000 0.844 239 A HN 0.372 nan 8.150 nan 0.000 0.445 240 S N -0.389 115.292 115.700 -0.032 0.000 2.419 240 S HA -0.197 4.273 4.470 0.000 0.000 0.233 240 S C 1.808 176.381 174.600 -0.045 0.000 1.016 240 S CA 1.492 59.672 58.200 -0.033 0.000 0.974 240 S CB -0.338 62.856 63.200 -0.011 0.000 0.786 240 S HN 0.694 nan 8.310 nan 0.000 0.492 241 E N 1.725 121.904 120.200 -0.035 0.000 2.021 241 E HA 0.005 4.355 4.350 0.000 0.000 0.189 241 E C 2.302 178.774 176.600 -0.214 0.000 0.980 241 E CA 0.779 57.171 56.400 -0.012 0.000 0.803 241 E CB -0.438 29.352 29.700 0.150 0.000 0.766 241 E HN 0.578 nan 8.360 nan 0.000 0.449 242 A N 1.363 123.869 122.820 -0.523 0.000 1.908 242 A HA -0.196 4.124 4.320 0.000 0.000 0.218 242 A C 2.164 179.493 177.584 -0.425 0.000 1.181 242 A CA 1.414 52.877 52.037 -0.958 0.000 0.627 242 A CB -0.792 17.683 19.000 -0.874 0.000 0.818 242 A HN 0.397 nan 8.150 nan 0.000 0.445 243 L N 0.497 121.574 121.223 -0.244 0.000 2.013 243 L HA -0.222 4.118 4.340 0.000 0.000 0.212 243 L C 1.817 178.618 176.870 -0.114 0.000 1.073 243 L CA 2.479 57.233 54.840 -0.144 0.000 0.753 243 L CB -0.836 41.167 42.059 -0.094 0.000 0.890 243 L HN 0.360 nan 8.230 nan 0.000 0.432 244 N N -0.827 117.814 118.700 -0.099 0.000 2.216 244 N HA -0.176 4.564 4.740 0.000 0.000 0.183 244 N C 1.851 177.331 175.510 -0.050 0.000 1.017 244 N CA 1.103 54.119 53.050 -0.057 0.000 0.861 244 N CB -0.202 38.268 38.487 -0.029 0.000 0.986 244 N HN 0.453 nan 8.380 nan 0.000 0.428 245 Q N 0.897 120.654 119.800 -0.072 0.000 2.124 245 Q HA 0.067 4.407 4.340 0.000 0.000 0.202 245 Q C 1.909 177.887 176.000 -0.036 0.000 0.977 245 Q CA 0.985 56.775 55.803 -0.022 0.000 0.850 245 Q CB -0.180 28.571 28.738 0.022 0.000 0.901 245 Q HN 0.383 nan 8.270 nan 0.000 0.429 246 I N -0.336 120.184 120.570 -0.083 0.000 2.113 246 I HA -0.301 3.869 4.170 0.000 0.000 0.238 246 I C 2.036 178.126 176.117 -0.045 0.000 1.070 246 I CA 1.346 62.608 61.300 -0.064 0.000 1.332 246 I CB -0.376 37.574 38.000 -0.085 0.000 1.044 246 I HN 0.229 nan 8.210 nan 0.000 0.402 247 I N 0.774 121.315 120.570 -0.048 0.000 2.264 247 I HA -0.305 3.865 4.170 0.000 0.000 0.248 247 I C 2.762 178.865 176.117 -0.023 0.000 1.111 247 I CA 1.733 63.011 61.300 -0.036 0.000 1.382 247 I CB -0.537 37.442 38.000 -0.034 0.000 1.060 247 I HN 0.359 nan 8.210 nan 0.000 0.418 248 S N 1.099 116.789 115.700 -0.017 0.000 2.368 248 S HA -0.147 4.323 4.470 0.000 0.000 0.224 248 S C 1.797 176.394 174.600 -0.005 0.000 1.029 248 S CA 1.248 59.444 58.200 -0.007 0.000 0.988 248 S CB -0.540 62.662 63.200 0.003 0.000 0.838 248 S HN 0.392 nan 8.310 nan 0.000 0.462 249 N N 2.026 120.722 118.700 -0.006 0.000 2.244 249 N HA 0.141 4.881 4.740 0.000 0.000 0.183 249 N C 1.671 177.173 175.510 -0.014 0.000 1.016 249 N CA 0.983 54.030 53.050 -0.004 0.000 0.866 249 N CB -0.658 37.829 38.487 0.001 0.000 0.980 249 N HN 0.444 nan 8.380 nan 0.000 0.430 250 L N 0.390 121.600 121.223 -0.022 0.000 2.017 250 L HA -0.083 4.257 4.340 0.000 0.000 0.208 250 L C 2.015 178.871 176.870 -0.023 0.000 1.073 250 L CA 0.989 55.811 54.840 -0.030 0.000 0.745 250 L CB -0.428 41.608 42.059 -0.039 0.000 0.894 250 L HN 0.098 nan 8.230 nan 0.000 0.432 251 I N -0.493 120.067 120.570 -0.017 0.000 2.202 251 I HA -0.252 3.918 4.170 0.000 0.000 0.242 251 I C 2.773 178.885 176.117 -0.009 0.000 1.091 251 I CA 1.064 62.357 61.300 -0.011 0.000 1.368 251 I CB -0.481 37.515 38.000 -0.008 0.000 1.058 251 I HN 0.253 nan 8.210 nan 0.000 0.410 252 K N 1.758 122.154 120.400 -0.007 0.000 2.002 252 K HA -0.174 4.146 4.320 0.000 0.000 0.209 252 K C 2.047 178.643 176.600 -0.006 0.000 1.048 252 K CA 1.767 58.051 56.287 -0.004 0.000 0.930 252 K CB -0.135 32.364 32.500 -0.001 0.000 0.714 252 K HN 0.205 nan 8.250 nan 0.000 0.438 253 I N 1.039 121.604 120.570 -0.009 0.000 2.546 253 I HA -0.109 4.061 4.170 0.000 0.000 0.255 253 I C 2.467 178.575 176.117 -0.014 0.000 1.163 253 I CA 1.057 62.351 61.300 -0.011 0.000 1.457 253 I CB -1.678 36.314 38.000 -0.013 0.000 1.092 253 I HN 0.284 nan 8.210 nan 0.000 0.434 254 G N 1.966 110.756 108.800 -0.016 0.000 2.480 254 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 254 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 254 G C 1.655 176.548 174.900 -0.013 0.000 1.200 254 G CA 0.450 45.539 45.100 -0.018 0.000 0.782 254 G HN 0.375 nan 8.290 nan 0.000 0.554 255 K N 0.753 121.148 120.400 -0.009 0.000 2.362 255 K HA -0.023 4.298 4.320 0.000 0.000 0.200 255 K C 2.206 178.802 176.600 -0.005 0.000 1.046 255 K CA 0.960 57.244 56.287 -0.006 0.000 0.952 255 K CB -0.029 32.469 32.500 -0.004 0.000 0.753 255 K HN 0.467 nan 8.250 nan 0.000 0.466 256 E N 0.968 121.164 120.200 -0.007 0.000 2.152 256 E HA -0.115 4.235 4.350 0.000 0.000 0.192 256 E C 0.904 177.500 176.600 -0.006 0.000 0.983 256 E CA 0.744 57.141 56.400 -0.006 0.000 0.818 256 E CB 0.231 29.927 29.700 -0.006 0.000 0.758 256 E HN 0.262 nan 8.360 nan 0.000 0.467 257 E N 0.408 120.602 120.200 -0.009 0.000 2.624 257 E HA 0.096 4.446 4.350 0.000 0.000 0.210 257 E C -0.583 176.012 176.600 -0.008 0.000 0.997 257 E CA -0.278 56.117 56.400 -0.009 0.000 0.999 257 E CB 0.441 30.134 29.700 -0.012 0.000 1.040 257 E HN 0.066 nan 8.360 nan 0.000 0.469 258 N N 0.219 118.915 118.700 -0.007 0.000 2.746 258 N HA -0.133 4.607 4.740 0.000 0.000 0.250 258 N C -1.207 174.299 175.510 -0.006 0.000 1.055 258 N CA 0.455 53.502 53.050 -0.005 0.000 0.699 258 N CB -1.475 37.010 38.487 -0.003 0.000 0.919 258 N HN -0.026 nan 8.380 nan 0.000 0.548 259 V N 0.537 120.445 119.914 -0.009 0.000 2.349 259 V HA 0.196 4.316 4.120 0.000 0.000 0.284 259 V C 0.166 176.255 176.094 -0.008 0.000 1.014 259 V CA -0.986 61.307 62.300 -0.012 0.000 0.826 259 V CB 1.720 33.529 31.823 -0.025 0.000 1.009 259 V HN 0.266 nan 8.190 nan 0.000 0.431 260 D N 5.302 125.702 120.400 0.001 0.000 2.363 260 D HA 0.168 4.808 4.640 0.000 0.000 0.263 260 D C -0.483 175.822 176.300 0.010 0.000 1.258 260 D CA 0.255 54.259 54.000 0.006 0.000 0.907 260 D CB 0.532 41.338 40.800 0.011 0.000 1.107 260 D HN 0.372 nan 8.370 nan 0.000 0.495 261 I N 3.092 123.665 120.570 0.004 0.000 2.478 261 I HA 0.364 4.534 4.170 0.000 0.000 0.287 261 I C -1.409 174.712 176.117 0.006 0.000 1.042 261 I CA -0.408 60.896 61.300 0.006 0.000 1.067 261 I CB 1.318 39.310 38.000 -0.014 0.000 1.233 261 I HN 0.306 nan 8.210 nan 0.000 0.431 262 S N 5.775 121.484 115.700 0.014 0.000 2.548 262 S HA 0.410 4.880 4.470 0.000 0.000 0.286 262 S C -0.829 173.775 174.600 0.007 0.000 1.098 262 S CA -0.468 57.737 58.200 0.008 0.000 0.930 262 S CB 2.555 65.760 63.200 0.008 0.000 1.070 262 S HN 0.500 nan 8.310 nan 0.000 0.480 263 V N 3.481 123.395 119.914 0.000 0.000 2.508 263 V HA 0.328 4.448 4.120 0.000 0.000 0.281 263 V C -0.128 175.964 176.094 -0.003 0.000 1.041 263 V CA -0.205 62.093 62.300 -0.003 0.000 1.016 263 V CB 0.677 32.495 31.823 -0.008 0.000 0.984 263 V HN 0.687 nan 8.190 nan 0.000 0.478 264 V N 6.791 126.702 119.914 -0.005 0.000 2.509 264 V HA 0.140 4.260 4.120 0.000 0.000 0.297 264 V C 1.291 177.380 176.094 -0.008 0.000 1.014 264 V CA 0.929 63.224 62.300 -0.007 0.000 1.127 264 V CB 0.310 32.126 31.823 -0.012 0.000 0.925 264 V HN 1.074 nan 8.190 nan 0.000 0.480 265 K N 3.369 123.765 120.400 -0.006 0.000 3.006 265 K HA 0.569 4.889 4.320 0.000 0.000 0.262 265 K C 0.247 176.843 176.600 -0.007 0.000 1.289 265 K CA 0.474 56.758 56.287 -0.006 0.000 1.245 265 K CB -0.325 32.172 32.500 -0.004 0.000 1.614 265 K HN 0.929 nan 8.250 nan 0.000 0.322 266 K N 0.000 120.395 120.400 -0.008 0.000 2.780 266 K HA 0.000 4.320 4.320 0.000 0.000 0.191 266 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 266 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 266 K HN 0.000 nan 8.250 nan 0.000 0.543