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 2vl9_1_D DATA FIRST_RESID 1 DATA SEQUENCE APIKVGDAIP AVEVFEGEPG NKVNLAELFK GKKGVLFGVP GAFTPGcSKT DATA SEQUENCE HLPGFVEQAE ALKAKGVQVV ASLSVNDAFV TGEWGRAHKA EGKVRLLADP DATA SEQUENCE TGAFGKETDL LLDDSLVSIF GNRRLKRFSM VVQDGIVKAL NVEPDGTGLT DATA SEQUENCE cSLAPNIISQ L 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.555 177.584 -0.049 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 P HA 0.123 nan 4.420 nan 0.000 0.269 2 P C 0.254 177.503 177.300 -0.085 0.000 1.211 2 P CA -0.133 62.918 63.100 -0.082 0.000 0.781 2 P CB 0.495 32.146 31.700 -0.081 0.000 0.877 3 I N 1.939 122.440 120.570 -0.116 0.000 2.349 3 I HA 0.000 4.170 4.170 0.000 0.000 0.302 3 I C 1.139 177.193 176.117 -0.106 0.000 1.180 3 I CA -0.497 60.737 61.300 -0.111 0.000 1.405 3 I CB -0.277 37.639 38.000 -0.140 0.000 1.474 3 I HN 0.287 nan 8.210 nan 0.000 0.632 4 K N 6.017 126.372 120.400 -0.076 0.000 2.731 4 K HA 0.236 4.556 4.320 0.000 0.000 0.284 4 K C -0.109 176.454 176.600 -0.062 0.000 1.027 4 K CA -0.523 55.726 56.287 -0.063 0.000 1.040 4 K CB -0.130 32.344 32.500 -0.043 0.000 1.334 4 K HN 0.243 nan 8.250 nan 0.000 0.498 5 V N 0.559 120.446 119.914 -0.046 0.000 2.599 5 V HA 0.249 4.370 4.120 0.000 0.000 0.300 5 V C 0.948 177.022 176.094 -0.034 0.000 1.034 5 V CA 1.392 63.669 62.300 -0.038 0.000 1.115 5 V CB -0.342 31.466 31.823 -0.024 0.000 0.934 5 V HN 0.980 nan 8.190 nan 0.000 0.485 6 G N 3.891 112.671 108.800 -0.034 0.000 2.683 6 G HA2 -0.112 3.848 3.960 0.000 0.000 0.234 6 G HA3 -0.112 3.848 3.960 0.000 0.000 0.234 6 G C -0.519 174.362 174.900 -0.032 0.000 1.135 6 G CA -0.211 44.872 45.100 -0.028 0.000 0.975 6 G HN 0.769 nan 8.290 nan 0.000 0.511 7 D N 0.090 120.468 120.400 -0.037 0.000 2.318 7 D HA 0.438 5.078 4.640 0.000 0.000 0.233 7 D C 0.564 176.843 176.300 -0.035 0.000 1.348 7 D CA 0.084 54.061 54.000 -0.038 0.000 0.983 7 D CB 1.126 41.895 40.800 -0.050 0.000 1.416 7 D HN 0.940 nan 8.370 nan 0.000 0.558 8 A N 3.196 126.001 122.820 -0.025 0.000 2.563 8 A HA -0.031 4.289 4.320 0.000 0.000 0.256 8 A C 0.955 178.524 177.584 -0.025 0.000 1.056 8 A CA 0.010 52.035 52.037 -0.020 0.000 0.775 8 A CB -0.084 18.910 19.000 -0.011 0.000 0.973 8 A HN 0.544 nan 8.150 nan 0.000 0.516 9 I N 5.501 126.046 120.570 -0.041 0.000 3.045 9 I HA -0.063 4.108 4.170 0.000 0.000 0.306 9 I C -1.107 174.997 176.117 -0.021 0.000 1.232 9 I CA -0.779 60.489 61.300 -0.054 0.000 1.415 9 I CB -0.610 37.302 38.000 -0.148 0.000 1.364 9 I HN 0.562 nan 8.210 nan 0.000 0.538 10 P HA 0.172 nan 4.420 nan 0.000 0.274 10 P C -0.759 176.550 177.300 0.014 0.000 1.264 10 P CA -0.514 62.594 63.100 0.014 0.000 0.795 10 P CB 0.785 32.500 31.700 0.026 0.000 1.064 11 A N -0.036 122.792 122.820 0.013 0.000 2.325 11 A HA 0.696 5.016 4.320 0.000 0.000 0.333 11 A C -0.598 176.989 177.584 0.004 0.000 1.155 11 A CA -0.519 51.521 52.037 0.006 0.000 0.814 11 A CB 0.908 19.912 19.000 0.007 0.000 1.206 11 A HN 0.422 nan 8.150 nan 0.000 0.482 12 V N -0.321 119.584 119.914 -0.014 0.000 2.871 12 V HA 0.331 4.451 4.120 0.000 0.000 0.283 12 V C -0.627 175.428 176.094 -0.066 0.000 1.422 12 V CA -0.597 61.681 62.300 -0.037 0.000 0.943 12 V CB 1.004 32.807 31.823 -0.033 0.000 1.125 12 V HN 0.960 nan 8.190 nan 0.000 0.440 13 E N 2.856 123.014 120.200 -0.070 0.000 1.979 13 E HA 0.440 4.790 4.350 0.000 0.000 0.285 13 E C 0.443 176.936 176.600 -0.178 0.000 1.188 13 E CA -0.307 56.051 56.400 -0.070 0.000 1.214 13 E CB 0.892 30.583 29.700 -0.016 0.000 1.210 13 E HN 0.909 nan 8.360 nan 0.000 0.477 14 V N -0.309 119.449 119.914 -0.259 0.000 3.751 14 V HA 0.350 4.470 4.120 0.000 0.000 0.279 14 V C 0.070 175.955 176.094 -0.348 0.000 1.010 14 V CA -0.280 61.697 62.300 -0.537 0.000 1.015 14 V CB 0.275 31.885 31.823 -0.355 0.000 1.240 14 V HN 0.154 nan 8.190 nan 0.000 0.438 15 F N -0.777 119.152 119.950 -0.036 0.000 2.575 15 F HA 0.767 5.294 4.527 0.000 0.000 0.330 15 F C 0.168 175.928 175.800 -0.067 0.000 1.056 15 F CA -1.247 56.718 58.000 -0.059 0.000 0.964 15 F CB 1.277 40.224 39.000 -0.088 0.000 1.258 15 F HN 0.727 nan 8.300 nan 0.000 0.484 16 E N -0.026 120.258 120.200 0.139 0.000 2.281 16 E HA 0.453 4.804 4.350 0.000 0.000 0.266 16 E C 0.449 177.038 176.600 -0.017 0.000 0.893 16 E CA 0.230 56.656 56.400 0.044 0.000 0.798 16 E CB 1.438 31.153 29.700 0.024 0.000 1.245 16 E HN 0.792 nan 8.360 nan 0.000 0.410 17 G N 4.647 113.427 108.800 -0.035 0.000 2.990 17 G HA2 -0.299 3.662 3.960 0.000 0.000 0.225 17 G HA3 -0.299 3.662 3.960 0.000 0.000 0.225 17 G C -0.001 174.754 174.900 -0.242 0.000 1.304 17 G CA 0.800 45.858 45.100 -0.069 0.000 0.816 17 G HN 0.517 nan 8.290 nan 0.000 0.528 18 E N 0.316 120.320 120.200 -0.327 0.000 2.383 18 E HA 0.570 4.920 4.350 0.000 0.000 0.275 18 E C -2.006 174.265 176.600 -0.548 0.000 0.918 18 E CA -1.412 54.562 56.400 -0.709 0.000 0.764 18 E CB 2.302 31.715 29.700 -0.478 0.000 1.252 18 E HN 0.074 nan 8.360 nan 0.000 0.449 19 P HA -0.103 nan 4.420 nan 0.000 0.216 19 P C 1.269 178.262 177.300 -0.511 0.000 1.153 19 P CA 1.500 63.847 63.100 -1.255 0.000 0.848 19 P CB 0.208 31.071 31.700 -1.395 0.000 0.787 20 G N 0.170 108.812 108.800 -0.264 0.000 2.507 20 G HA2 -0.254 3.706 3.960 0.000 0.000 0.221 20 G HA3 -0.254 3.706 3.960 0.000 0.000 0.221 20 G C 0.718 175.625 174.900 0.012 0.000 1.119 20 G CA 0.546 45.604 45.100 -0.070 0.000 0.751 20 G HN 0.282 nan 8.290 nan 0.000 0.574 21 N N 1.657 120.358 118.700 0.002 0.000 2.670 21 N HA 0.135 4.875 4.740 0.000 0.000 0.296 21 N C -0.296 175.293 175.510 0.132 0.000 1.216 21 N CA 0.320 53.399 53.050 0.049 0.000 1.123 21 N CB 0.166 38.664 38.487 0.018 0.000 1.459 21 N HN 0.367 nan 8.380 nan 0.000 0.509 22 K N 0.628 121.101 120.400 0.121 0.000 2.351 22 K HA 0.122 4.442 4.320 0.000 0.000 0.287 22 K C -0.178 176.460 176.600 0.063 0.000 1.068 22 K CA -0.130 56.229 56.287 0.119 0.000 0.998 22 K CB 0.219 32.772 32.500 0.089 0.000 0.968 22 K HN 0.163 nan 8.250 nan 0.000 0.464 23 V N 0.753 120.695 119.914 0.046 0.000 2.376 23 V HA 0.261 4.381 4.120 0.000 0.000 0.287 23 V C -0.126 175.968 176.094 0.001 0.000 1.015 23 V CA -1.171 61.140 62.300 0.018 0.000 0.834 23 V CB 1.227 33.058 31.823 0.013 0.000 1.001 23 V HN 0.628 nan 8.190 nan 0.000 0.428 24 N N 3.421 122.127 118.700 0.010 0.000 2.530 24 N HA 0.291 5.031 4.740 0.000 0.000 0.273 24 N C 0.897 176.433 175.510 0.045 0.000 1.173 24 N CA -0.325 52.730 53.050 0.009 0.000 0.967 24 N CB 1.799 40.294 38.487 0.014 0.000 1.109 24 N HN 0.808 nan 8.380 nan 0.000 0.453 25 L N 2.405 123.642 121.223 0.023 0.000 2.353 25 L HA -0.147 4.194 4.340 0.000 0.000 0.220 25 L C 1.985 178.921 176.870 0.111 0.000 1.133 25 L CA 0.782 55.651 54.840 0.048 0.000 0.798 25 L CB -0.316 41.675 42.059 -0.112 0.000 0.922 25 L HN 0.628 nan 8.230 nan 0.000 0.445 26 A N 0.425 123.288 122.820 0.072 0.000 1.849 26 A HA -0.126 4.194 4.320 0.000 0.000 0.214 26 A C 1.990 179.631 177.584 0.095 0.000 1.269 26 A CA 0.733 52.813 52.037 0.072 0.000 0.605 26 A CB -0.490 18.531 19.000 0.036 0.000 0.937 26 A HN 0.353 nan 8.150 nan 0.000 0.461 27 E N -0.324 119.912 120.200 0.060 0.000 2.208 27 E HA -0.270 4.080 4.350 0.000 0.000 0.202 27 E C 1.770 178.391 176.600 0.036 0.000 1.014 27 E CA 1.529 57.953 56.400 0.040 0.000 0.819 27 E CB -0.375 29.339 29.700 0.023 0.000 0.735 27 E HN 0.511 nan 8.360 nan 0.000 0.469 28 L N -0.768 120.490 121.223 0.058 0.000 2.162 28 L HA 0.045 4.386 4.340 0.000 0.000 0.205 28 L C 1.534 178.314 176.870 -0.150 0.000 1.086 28 L CA 1.460 56.269 54.840 -0.052 0.000 0.778 28 L CB 0.021 42.025 42.059 -0.091 0.000 0.928 28 L HN -0.028 nan 8.230 nan 0.000 0.446 29 F N -0.150 119.786 119.950 -0.024 0.000 2.727 29 F HA 0.235 4.763 4.527 0.001 0.000 0.302 29 F C 1.038 176.831 175.800 -0.011 0.000 1.097 29 F CA -0.268 57.721 58.000 -0.018 0.000 1.330 29 F CB -0.147 38.837 39.000 -0.026 0.000 1.084 29 F HN -0.123 nan 8.300 nan 0.000 0.578 30 K N 1.118 121.595 120.400 0.127 0.000 2.402 30 K HA 0.189 4.509 4.320 0.000 0.000 0.279 30 K C 1.083 177.710 176.600 0.045 0.000 1.082 30 K CA 0.771 57.103 56.287 0.075 0.000 1.080 30 K CB -0.277 32.252 32.500 0.049 0.000 0.899 30 K HN 0.383 nan 8.250 nan 0.000 0.469 31 G N 3.866 112.694 108.800 0.047 0.000 2.273 31 G HA2 -0.302 3.658 3.960 0.000 0.000 0.280 31 G HA3 -0.302 3.658 3.960 0.000 0.000 0.280 31 G C -0.575 174.338 174.900 0.022 0.000 1.047 31 G CA 0.404 45.521 45.100 0.030 0.000 0.869 31 G HN 0.609 nan 8.290 nan 0.000 0.502 32 K N -0.162 120.257 120.400 0.032 0.000 2.668 32 K HA 0.274 4.594 4.320 0.000 0.000 0.246 32 K C 0.207 176.832 176.600 0.041 0.000 0.976 32 K CA -0.903 55.393 56.287 0.014 0.000 0.902 32 K CB 1.640 34.123 32.500 -0.028 0.000 1.172 32 K HN 0.219 nan 8.250 nan 0.000 0.452 33 K N 1.757 122.180 120.400 0.037 0.000 2.441 33 K HA -0.025 4.295 4.320 0.000 0.000 0.273 33 K C -0.268 176.374 176.600 0.071 0.000 1.090 33 K CA 0.571 56.890 56.287 0.053 0.000 1.158 33 K CB 0.115 32.634 32.500 0.033 0.000 0.847 33 K HN 0.804 nan 8.250 nan 0.000 0.483 34 G N 2.209 111.088 108.800 0.132 0.000 2.706 34 G HA2 0.446 4.407 3.960 0.000 0.000 0.297 34 G HA3 0.446 4.407 3.960 0.000 0.000 0.297 34 G C -1.340 173.722 174.900 0.270 0.000 1.403 34 G CA -0.747 44.469 45.100 0.192 0.000 0.954 34 G HN 0.451 nan 8.290 nan 0.000 0.500 35 V N 1.002 121.095 119.914 0.298 0.000 2.743 35 V HA 0.642 4.762 4.120 0.000 0.000 0.301 35 V C -0.235 176.121 176.094 0.436 0.000 1.057 35 V CA -0.527 61.987 62.300 0.357 0.000 1.006 35 V CB 1.674 33.772 31.823 0.458 0.000 1.024 35 V HN 0.626 nan 8.190 nan 0.000 0.473 36 L N 5.605 127.025 121.223 0.328 0.000 2.392 36 L HA 0.429 4.769 4.340 0.000 0.000 0.262 36 L C -0.476 176.544 176.870 0.250 0.000 1.498 36 L CA -0.246 54.717 54.840 0.205 0.000 0.820 36 L CB 0.523 42.519 42.059 -0.106 0.000 0.990 36 L HN 0.530 nan 8.230 nan 0.000 0.520 37 F N 0.298 120.305 119.950 0.095 0.000 2.352 37 F HA 0.948 5.475 4.527 0.000 0.000 0.304 37 F C 0.673 176.613 175.800 0.235 0.000 1.215 37 F CA -0.742 57.380 58.000 0.202 0.000 1.121 37 F CB 0.143 39.067 39.000 -0.127 0.000 1.329 37 F HN 0.336 nan 8.300 nan 0.000 0.528 38 G N -0.298 108.406 108.800 -0.160 0.000 2.731 38 G HA2 0.582 4.542 3.960 0.000 0.000 0.298 38 G HA3 0.582 4.542 3.960 0.000 0.000 0.298 38 G C -1.767 172.775 174.900 -0.596 0.000 1.424 38 G CA -0.458 44.199 45.100 -0.738 0.000 1.029 38 G HN 1.241 nan 8.290 nan 0.000 0.518 39 V N 0.924 120.579 119.914 -0.432 0.000 2.667 39 V HA 0.757 4.877 4.120 0.000 0.000 0.308 39 V C -2.035 173.926 176.094 -0.223 0.000 1.048 39 V CA -2.276 59.857 62.300 -0.278 0.000 0.928 39 V CB 2.435 34.299 31.823 0.069 0.000 1.004 39 V HN 0.423 nan 8.190 nan 0.000 0.444 40 P HA 0.173 nan 4.420 nan 0.000 0.213 40 P C 0.579 177.726 177.300 -0.255 0.000 1.170 40 P CA 1.701 64.646 63.100 -0.259 0.000 0.893 40 P CB 0.046 31.573 31.700 -0.289 0.000 0.784 41 G N -1.694 107.017 108.800 -0.149 0.000 2.701 41 G HA2 0.581 4.541 3.960 0.000 0.000 0.300 41 G HA3 0.581 4.541 3.960 0.000 0.000 0.300 41 G C -1.121 173.702 174.900 -0.128 0.000 1.410 41 G CA -0.230 44.812 45.100 -0.096 0.000 1.014 41 G HN 0.225 nan 8.290 nan 0.000 0.509 42 A N 0.918 123.633 122.820 -0.175 0.000 2.520 42 A HA 0.580 4.900 4.320 0.000 0.000 0.235 42 A C 0.583 177.619 177.584 -0.914 0.000 1.065 42 A CA 0.620 52.255 52.037 -0.669 0.000 0.764 42 A CB -0.423 18.534 19.000 -0.071 0.000 1.002 42 A HN 1.635 nan 8.150 nan 0.000 0.502 43 F N -1.119 117.272 119.950 -2.598 0.000 2.582 43 F HA -0.220 4.307 4.527 0.000 0.000 0.350 43 F C 1.201 176.633 175.800 -0.614 0.000 0.615 43 F CA 0.993 58.160 58.000 -1.389 0.000 1.488 43 F CB -2.352 36.246 39.000 -0.669 0.000 1.958 43 F HN 0.782 nan 8.300 nan 0.000 0.294 44 T N -1.142 113.130 114.554 -0.469 0.000 2.884 44 T HA 0.478 4.828 4.350 0.000 0.000 0.298 44 T C -1.841 172.839 174.700 -0.034 0.000 0.998 44 T CA -1.320 60.727 62.100 -0.089 0.000 1.124 44 T CB 1.552 70.468 68.868 0.079 0.000 0.931 44 T HN -0.112 nan 8.240 nan 0.000 0.531 45 P HA 0.267 nan 4.420 nan 0.000 0.236 45 P C 0.974 178.334 177.300 0.100 0.000 1.709 45 P CA -0.375 62.767 63.100 0.071 0.000 0.942 45 P CB -0.090 31.650 31.700 0.067 0.000 1.615 46 G N -0.335 108.550 108.800 0.141 0.000 2.803 46 G HA2 0.121 4.082 3.960 0.000 0.000 0.177 46 G HA3 0.121 4.082 3.960 0.000 0.000 0.177 46 G C -0.672 174.377 174.900 0.247 0.000 1.629 46 G CA -0.113 45.135 45.100 0.248 0.000 1.077 46 G HN 0.279 nan 8.290 nan 0.000 0.556 47 c N -0.563 118.238 118.600 0.335 0.000 2.319 47 c HA 0.591 5.161 4.570 0.000 0.000 0.323 47 c C 1.663 175.959 174.090 0.344 0.000 1.277 47 c CA -0.271 56.217 56.329 0.265 0.000 1.517 47 c CB 0.972 43.581 42.510 0.166 0.000 2.206 47 c HN 0.691 nan 8.230 nan 0.000 0.486 48 S N 1.464 117.327 115.700 0.271 0.000 2.527 48 S HA -0.049 4.422 4.470 0.000 0.000 0.222 48 S C 1.871 176.581 174.600 0.184 0.000 0.985 48 S CA 0.815 59.182 58.200 0.278 0.000 0.921 48 S CB -0.235 63.076 63.200 0.185 0.000 0.772 48 S HN 0.734 nan 8.310 nan 0.000 0.529 49 K N 1.095 121.576 120.400 0.135 0.000 2.362 49 K HA -0.022 4.298 4.320 0.000 0.000 0.202 49 K C 0.994 177.659 176.600 0.108 0.000 1.045 49 K CA 1.774 58.116 56.287 0.091 0.000 0.936 49 K CB -0.220 32.322 32.500 0.070 0.000 0.747 49 K HN 0.420 nan 8.250 nan 0.000 0.467 50 T N -1.355 113.280 114.554 0.136 0.000 3.058 50 T HA 0.200 4.550 4.350 0.000 0.000 0.278 50 T C 0.122 174.890 174.700 0.112 0.000 0.974 50 T CA -0.506 61.661 62.100 0.113 0.000 0.893 50 T CB 0.138 69.045 68.868 0.064 0.000 1.138 50 T HN 0.096 nan 8.240 nan 0.000 0.529 51 H N -0.132 119.041 119.070 0.172 0.000 3.560 51 H HA 0.509 5.066 4.556 0.000 0.000 0.243 51 H C 0.944 176.359 175.328 0.145 0.000 1.654 51 H CA -0.823 55.352 56.048 0.212 0.000 1.630 51 H CB 0.809 30.685 29.762 0.190 0.000 1.226 51 H HN -0.057 nan 8.280 nan 0.000 0.907 52 L N 1.332 122.657 121.223 0.170 0.000 1.950 52 L HA -0.018 4.322 4.340 0.000 0.000 0.210 52 L C -0.946 175.835 176.870 -0.147 0.000 1.079 52 L CA 1.413 56.169 54.840 -0.140 0.000 0.754 52 L CB -1.454 40.169 42.059 -0.727 0.000 0.889 52 L HN 0.407 nan 8.230 nan 0.000 0.433 53 P HA -0.160 nan 4.420 nan 0.000 0.218 53 P C 1.146 178.448 177.300 0.003 0.000 1.154 53 P CA 1.969 65.025 63.100 -0.073 0.000 0.872 53 P CB -0.330 31.413 31.700 0.072 0.000 0.790 54 G N -3.469 105.362 108.800 0.051 0.000 3.061 54 G HA2 -0.101 3.859 3.960 0.000 0.000 0.208 54 G HA3 -0.101 3.859 3.960 0.000 0.000 0.208 54 G C 0.614 175.535 174.900 0.035 0.000 1.175 54 G CA -0.008 45.120 45.100 0.047 0.000 0.812 54 G HN 0.232 nan 8.290 nan 0.000 0.523 55 F N -0.908 118.950 119.950 -0.154 0.000 2.871 55 F HA 0.300 4.828 4.527 0.000 0.000 0.344 55 F C 1.782 177.479 175.800 -0.172 0.000 1.078 55 F CA -0.063 57.791 58.000 -0.244 0.000 1.149 55 F CB 0.693 39.412 39.000 -0.468 0.000 1.087 55 F HN -0.052 nan 8.300 nan 0.000 0.557 56 V N 0.541 120.479 119.914 0.040 0.000 2.283 56 V HA -0.235 3.885 4.120 0.000 0.000 0.243 56 V C 1.675 177.746 176.094 -0.038 0.000 1.039 56 V CA 2.435 64.733 62.300 -0.004 0.000 1.016 56 V CB -0.325 31.466 31.823 -0.053 0.000 0.650 56 V HN 0.239 nan 8.190 nan 0.000 0.449 57 E N -0.687 119.479 120.200 -0.057 0.000 2.427 57 E HA -0.139 4.211 4.350 0.000 0.000 0.196 57 E C 2.139 178.675 176.600 -0.107 0.000 1.028 57 E CA 0.132 56.493 56.400 -0.065 0.000 0.864 57 E CB -0.095 29.575 29.700 -0.051 0.000 0.813 57 E HN 0.423 nan 8.360 nan 0.000 0.514 58 Q N 0.567 120.262 119.800 -0.174 0.000 2.170 58 Q HA -0.104 4.237 4.340 0.000 0.000 0.203 58 Q C 2.243 178.121 176.000 -0.203 0.000 0.976 58 Q CA 1.314 56.953 55.803 -0.273 0.000 0.858 58 Q CB -0.326 28.062 28.738 -0.584 0.000 0.907 58 Q HN 0.368 nan 8.270 nan 0.000 0.433 59 A N 0.727 123.468 122.820 -0.132 0.000 2.042 59 A HA -0.255 4.065 4.320 0.000 0.000 0.222 59 A C 1.834 179.380 177.584 -0.064 0.000 1.167 59 A CA 2.009 54.005 52.037 -0.067 0.000 0.649 59 A CB -0.286 18.703 19.000 -0.020 0.000 0.809 59 A HN 0.352 nan 8.150 nan 0.000 0.457 60 E N -0.710 119.447 120.200 -0.071 0.000 2.140 60 E HA 0.252 4.602 4.350 0.000 0.000 0.191 60 E C 2.107 178.668 176.600 -0.066 0.000 0.973 60 E CA 0.967 57.333 56.400 -0.057 0.000 0.829 60 E CB -0.317 29.354 29.700 -0.048 0.000 0.781 60 E HN 0.545 nan 8.360 nan 0.000 0.466 61 A N 0.371 123.136 122.820 -0.091 0.000 2.072 61 A HA 0.074 4.394 4.320 0.000 0.000 0.216 61 A C 1.971 179.494 177.584 -0.103 0.000 1.156 61 A CA 0.422 52.403 52.037 -0.094 0.000 0.701 61 A CB -0.312 18.623 19.000 -0.109 0.000 0.816 61 A HN 0.124 nan 8.150 nan 0.000 0.458 62 L N -0.557 120.590 121.223 -0.126 0.000 1.993 62 L HA -0.114 4.227 4.340 0.000 0.000 0.206 62 L C 2.359 179.191 176.870 -0.062 0.000 1.074 62 L CA 1.121 55.891 54.840 -0.118 0.000 0.746 62 L CB -0.384 41.588 42.059 -0.145 0.000 0.896 62 L HN 0.147 nan 8.230 nan 0.000 0.435 63 K N 0.546 120.918 120.400 -0.047 0.000 2.209 63 K HA -0.049 4.271 4.320 0.000 0.000 0.204 63 K C 1.612 178.194 176.600 -0.029 0.000 1.048 63 K CA 1.135 57.405 56.287 -0.029 0.000 0.940 63 K CB -0.463 32.022 32.500 -0.024 0.000 0.729 63 K HN 0.241 nan 8.250 nan 0.000 0.451 64 A N 1.413 124.211 122.820 -0.037 0.000 2.281 64 A HA -0.004 4.316 4.320 0.000 0.000 0.231 64 A C 0.781 178.346 177.584 -0.032 0.000 1.317 64 A CA 0.620 52.637 52.037 -0.033 0.000 0.959 64 A CB -0.025 18.953 19.000 -0.037 0.000 0.900 64 A HN 0.013 nan 8.150 nan 0.000 0.497 65 K N -1.777 118.605 120.400 -0.030 0.000 2.582 65 K HA 0.233 4.553 4.320 0.000 0.000 0.204 65 K C 0.741 177.331 176.600 -0.016 0.000 1.221 65 K CA 0.651 56.923 56.287 -0.026 0.000 1.048 65 K CB 0.634 33.112 32.500 -0.035 0.000 1.011 65 K HN 0.832 nan 8.250 nan 0.000 0.597 66 G N 0.861 109.653 108.800 -0.013 0.000 2.175 66 G HA2 -0.185 3.775 3.960 0.000 0.000 0.182 66 G HA3 -0.185 3.775 3.960 0.000 0.000 0.182 66 G C -0.164 174.736 174.900 -0.000 0.000 1.003 66 G CA -0.115 44.981 45.100 -0.006 0.000 0.666 66 G HN 0.027 nan 8.290 nan 0.000 0.506 67 V N 0.894 120.807 119.914 -0.002 0.000 2.617 67 V HA 0.556 4.676 4.120 0.000 0.000 0.298 67 V C 1.001 177.095 176.094 -0.001 0.000 1.048 67 V CA -0.201 62.105 62.300 0.009 0.000 0.964 67 V CB 1.770 33.604 31.823 0.017 0.000 1.004 67 V HN 0.264 nan 8.190 nan 0.000 0.466 68 Q N 1.684 121.481 119.800 -0.004 0.000 2.477 68 Q HA 0.292 4.632 4.340 0.000 0.000 0.252 68 Q C -0.198 175.772 176.000 -0.050 0.000 0.869 68 Q CA 0.651 56.438 55.803 -0.026 0.000 0.969 68 Q CB 1.658 30.377 28.738 -0.032 0.000 1.144 68 Q HN 0.467 nan 8.270 nan 0.000 0.577 69 V N 1.507 121.382 119.914 -0.065 0.000 2.447 69 V HA 0.407 4.527 4.120 0.000 0.000 0.292 69 V C -1.257 174.813 176.094 -0.040 0.000 1.021 69 V CA -0.542 61.675 62.300 -0.137 0.000 0.850 69 V CB 1.652 33.254 31.823 -0.368 0.000 1.005 69 V HN -0.147 nan 8.190 nan 0.000 0.426 70 V N 6.810 126.752 119.914 0.047 0.000 2.398 70 V HA 0.949 5.069 4.120 0.000 0.000 0.286 70 V C 0.419 176.626 176.094 0.189 0.000 1.026 70 V CA 0.298 62.727 62.300 0.215 0.000 0.868 70 V CB 1.299 33.307 31.823 0.308 0.000 0.982 70 V HN 1.113 nan 8.190 nan 0.000 0.443 71 A N 3.595 126.560 122.820 0.243 0.000 2.532 71 A HA 0.927 5.247 4.320 0.000 0.000 0.290 71 A C -0.623 176.871 177.584 -0.150 0.000 1.143 71 A CA -0.662 51.434 52.037 0.097 0.000 0.728 71 A CB 2.304 21.381 19.000 0.129 0.000 1.317 71 A HN 0.657 nan 8.150 nan 0.000 0.414 72 S N -0.046 115.461 115.700 -0.322 0.000 2.737 72 S HA 0.511 4.981 4.470 0.000 0.000 0.269 72 S C -1.381 173.012 174.600 -0.344 0.000 1.150 72 S CA -0.363 57.422 58.200 -0.693 0.000 1.077 72 S CB 0.416 63.032 63.200 -0.973 0.000 1.075 72 S HN 0.970 nan 8.310 nan 0.000 0.476 73 L N 4.720 125.769 121.223 -0.291 0.000 2.379 73 L HA 0.890 5.231 4.340 0.000 0.000 0.269 73 L C -0.166 176.628 176.870 -0.127 0.000 1.084 73 L CA 0.378 55.116 54.840 -0.171 0.000 0.802 73 L CB 1.693 43.635 42.059 -0.196 0.000 1.175 73 L HN 0.702 nan 8.230 nan 0.000 0.448 74 S N 1.419 117.084 115.700 -0.058 0.000 2.596 74 S HA 0.440 4.910 4.470 0.000 0.000 0.270 74 S C -0.450 174.145 174.600 -0.009 0.000 1.155 74 S CA -0.728 57.450 58.200 -0.037 0.000 0.827 74 S CB 1.300 64.504 63.200 0.007 0.000 1.130 74 S HN 0.354 nan 8.310 nan 0.000 0.467 75 V N 1.655 121.554 119.914 -0.025 0.000 3.351 75 V HA 0.212 4.333 4.120 0.000 0.000 0.364 75 V C 0.023 176.138 176.094 0.035 0.000 1.219 75 V CA -0.188 62.111 62.300 -0.001 0.000 1.382 75 V CB -2.380 29.423 31.823 -0.034 0.000 1.203 75 V HN 0.693 nan 8.190 nan 0.000 0.448 76 N N 1.215 119.953 118.700 0.064 0.000 2.456 76 N HA 0.406 5.146 4.740 0.000 0.000 0.296 76 N C -0.250 175.350 175.510 0.150 0.000 1.102 76 N CA -0.792 52.321 53.050 0.104 0.000 0.924 76 N CB 1.099 39.657 38.487 0.120 0.000 1.186 76 N HN 0.468 nan 8.380 nan 0.000 0.492 77 D N 0.290 120.787 120.400 0.163 0.000 2.390 77 D HA 0.038 4.678 4.640 0.000 0.000 0.236 77 D C 0.516 176.922 176.300 0.176 0.000 1.189 77 D CA -0.441 53.680 54.000 0.201 0.000 0.887 77 D CB 0.566 41.493 40.800 0.211 0.000 1.198 77 D HN 0.494 nan 8.370 nan 0.000 0.444 78 A N 0.475 123.334 122.820 0.066 0.000 2.123 78 A HA 0.051 4.371 4.320 0.000 0.000 0.214 78 A C 1.633 179.084 177.584 -0.222 0.000 1.152 78 A CA 0.195 52.169 52.037 -0.105 0.000 0.728 78 A CB -0.727 18.073 19.000 -0.333 0.000 0.814 78 A HN 0.563 nan 8.150 nan 0.000 0.464 79 F N -1.185 118.793 119.950 0.047 0.000 2.780 79 F HA 0.049 4.576 4.527 0.000 0.000 0.299 79 F C 1.878 177.746 175.800 0.113 0.000 1.146 79 F CA 0.476 58.511 58.000 0.057 0.000 1.428 79 F CB 0.087 39.099 39.000 0.020 0.000 1.115 79 F HN 0.041 nan 8.300 nan 0.000 0.583 80 V N -0.553 119.526 119.914 0.275 0.000 2.825 80 V HA -0.135 3.985 4.120 0.000 0.000 0.246 80 V C 2.315 178.621 176.094 0.354 0.000 1.068 80 V CA 1.949 64.434 62.300 0.308 0.000 1.088 80 V CB -0.578 31.385 31.823 0.233 0.000 0.733 80 V HN 0.461 nan 8.190 nan 0.000 0.468 81 T N -2.328 112.367 114.554 0.235 0.000 3.067 81 T HA 0.045 4.395 4.350 0.000 0.000 0.261 81 T C 1.761 176.562 174.700 0.168 0.000 1.110 81 T CA 1.096 63.321 62.100 0.209 0.000 1.113 81 T CB 0.085 69.035 68.868 0.137 0.000 0.917 81 T HN 0.414 nan 8.240 nan 0.000 0.499 82 G N 0.489 109.377 108.800 0.146 0.000 2.539 82 G HA2 0.043 4.003 3.960 0.000 0.000 0.215 82 G HA3 0.043 4.003 3.960 0.000 0.000 0.215 82 G C 1.631 176.625 174.900 0.157 0.000 1.141 82 G CA -0.071 45.095 45.100 0.110 0.000 0.806 82 G HN 0.360 nan 8.290 nan 0.000 0.533 83 E N -0.128 120.218 120.200 0.243 0.000 2.086 83 E HA -0.056 4.294 4.350 0.000 0.000 0.190 83 E C 1.915 178.678 176.600 0.272 0.000 0.975 83 E CA 0.165 56.733 56.400 0.280 0.000 0.813 83 E CB -0.205 29.723 29.700 0.380 0.000 0.768 83 E HN 0.498 nan 8.360 nan 0.000 0.457 84 W N 1.185 122.471 121.300 -0.022 0.000 2.538 84 W HA -0.061 4.600 4.660 0.001 0.000 0.254 84 W C 1.656 178.150 176.519 -0.041 0.000 1.249 84 W CA 1.653 58.820 57.345 -0.296 0.000 1.253 84 W CB -0.049 29.047 29.460 -0.606 0.000 1.130 84 W HN 0.056 nan 8.180 nan 0.000 0.618 85 G N -1.775 107.051 108.800 0.042 0.000 2.958 85 G HA2 0.045 4.005 3.960 0.000 0.000 0.225 85 G HA3 0.045 4.005 3.960 0.000 0.000 0.225 85 G C 1.518 176.428 174.900 0.018 0.000 1.036 85 G CA -0.293 44.786 45.100 -0.034 0.000 0.880 85 G HN 0.114 nan 8.290 nan 0.000 0.557 86 R N 0.007 120.543 120.500 0.060 0.000 2.156 86 R HA 0.257 4.597 4.340 0.000 0.000 0.207 86 R C 2.273 178.611 176.300 0.062 0.000 1.040 86 R CA 0.894 57.029 56.100 0.059 0.000 1.013 86 R CB 0.251 30.595 30.300 0.074 0.000 0.931 86 R HN 0.255 nan 8.270 nan 0.000 0.465 87 A N -0.737 122.131 122.820 0.080 0.000 2.303 87 A HA 0.018 4.338 4.320 0.000 0.000 0.217 87 A C 1.163 178.766 177.584 0.032 0.000 1.205 87 A CA 0.320 52.396 52.037 0.065 0.000 0.875 87 A CB 0.079 19.137 19.000 0.096 0.000 0.910 87 A HN 0.160 nan 8.150 nan 0.000 0.501 88 H N 0.136 119.154 119.070 -0.087 0.000 2.705 88 H HA 0.231 4.787 4.556 -0.000 0.000 0.269 88 H C -0.275 174.970 175.328 -0.139 0.000 0.998 88 H CA 0.460 56.401 56.048 -0.178 0.000 1.193 88 H CB -0.013 29.494 29.762 -0.425 0.000 1.485 88 H HN 0.435 nan 8.280 nan 0.000 0.521 89 K N -0.162 120.270 120.400 0.054 0.000 3.181 89 K HA -0.135 4.185 4.320 0.000 0.000 0.269 89 K C -0.043 176.548 176.600 -0.014 0.000 1.097 89 K CA 0.521 56.820 56.287 0.020 0.000 0.783 89 K CB -1.655 30.864 32.500 0.031 0.000 1.267 89 K HN 0.323 nan 8.250 nan 0.000 0.484 90 A N 1.425 124.222 122.820 -0.039 0.000 3.105 90 A HA 0.162 4.482 4.320 0.000 0.000 0.272 90 A C -0.098 177.477 177.584 -0.015 0.000 1.466 90 A CA -0.247 51.767 52.037 -0.038 0.000 1.101 90 A CB -0.096 18.866 19.000 -0.063 0.000 1.065 90 A HN 0.345 nan 8.150 nan 0.000 0.643 91 E N 0.030 120.226 120.200 -0.007 0.000 2.159 91 E HA 0.403 4.753 4.350 0.000 0.000 0.272 91 E C 1.421 178.019 176.600 -0.004 0.000 1.138 91 E CA 1.175 57.574 56.400 -0.003 0.000 0.915 91 E CB 0.212 29.913 29.700 0.002 0.000 1.028 91 E HN 0.664 nan 8.360 nan 0.000 0.423 92 G N 4.008 112.805 108.800 -0.005 0.000 2.990 92 G HA2 -0.472 3.489 3.960 0.000 0.000 0.225 92 G HA3 -0.472 3.489 3.960 0.000 0.000 0.225 92 G C 1.348 176.246 174.900 -0.004 0.000 1.304 92 G CA 0.474 45.569 45.100 -0.008 0.000 0.816 92 G HN 0.493 nan 8.290 nan 0.000 0.528 93 K N 0.175 120.575 120.400 -0.001 0.000 2.044 93 K HA -0.086 4.234 4.320 0.000 0.000 0.224 93 K C 0.977 177.594 176.600 0.029 0.000 1.056 93 K CA 2.048 58.340 56.287 0.008 0.000 0.962 93 K CB -0.538 31.964 32.500 0.003 0.000 0.730 93 K HN 0.677 nan 8.250 nan 0.000 0.453 94 V N 1.780 121.710 119.914 0.026 0.000 2.711 94 V HA 0.187 4.307 4.120 0.000 0.000 0.304 94 V C -0.201 175.898 176.094 0.009 0.000 1.097 94 V CA -0.966 61.360 62.300 0.045 0.000 0.906 94 V CB 2.256 34.139 31.823 0.101 0.000 1.015 94 V HN 0.202 nan 8.190 nan 0.000 0.427 95 R N 3.582 124.081 120.500 -0.001 0.000 2.738 95 R HA 0.430 4.770 4.340 0.000 0.000 0.268 95 R C -1.125 175.166 176.300 -0.016 0.000 1.062 95 R CA -0.481 55.610 56.100 -0.015 0.000 1.158 95 R CB 0.584 30.866 30.300 -0.031 0.000 1.046 95 R HN 0.334 nan 8.270 nan 0.000 0.493 96 L N 3.851 125.067 121.223 -0.013 0.000 2.353 96 L HA 0.391 4.731 4.340 0.000 0.000 0.270 96 L C 0.156 177.027 176.870 0.001 0.000 1.003 96 L CA -0.335 54.497 54.840 -0.012 0.000 0.862 96 L CB 0.764 42.827 42.059 0.006 0.000 1.221 96 L HN 0.430 nan 8.230 nan 0.000 0.430 97 L N 2.261 123.474 121.223 -0.016 0.000 2.469 97 L HA 0.833 5.173 4.340 0.000 0.000 0.253 97 L C 0.491 177.367 176.870 0.010 0.000 1.143 97 L CA -0.488 54.349 54.840 -0.006 0.000 0.804 97 L CB 1.059 43.096 42.059 -0.037 0.000 1.214 97 L HN 0.696 nan 8.230 nan 0.000 0.476 98 A N 0.184 123.016 122.820 0.020 0.000 2.456 98 A HA 0.423 4.743 4.320 0.000 0.000 0.288 98 A C -1.447 176.119 177.584 -0.030 0.000 1.042 98 A CA -0.405 51.670 52.037 0.064 0.000 0.738 98 A CB 1.097 20.214 19.000 0.195 0.000 1.266 98 A HN 0.587 nan 8.150 nan 0.000 0.407 99 D N 4.515 124.895 120.400 -0.034 0.000 2.483 99 D HA 0.294 4.934 4.640 0.000 0.000 0.281 99 D C -1.527 174.779 176.300 0.009 0.000 1.174 99 D CA -1.755 52.200 54.000 -0.076 0.000 0.938 99 D CB 1.234 42.007 40.800 -0.046 0.000 1.002 99 D HN 0.242 nan 8.370 nan 0.000 0.501 100 P HA -0.133 nan 4.420 nan 0.000 0.217 100 P C 1.125 178.479 177.300 0.089 0.000 1.150 100 P CA 1.291 64.471 63.100 0.133 0.000 0.832 100 P CB 0.069 31.928 31.700 0.264 0.000 0.787 101 T N -5.394 109.201 114.554 0.069 0.000 3.107 101 T HA 0.337 4.687 4.350 0.000 0.000 0.249 101 T C 1.244 175.960 174.700 0.026 0.000 1.096 101 T CA 0.356 62.486 62.100 0.050 0.000 1.012 101 T CB -1.116 67.784 68.868 0.053 0.000 0.977 101 T HN 0.255 nan 8.240 nan 0.000 0.527 102 G N 1.208 110.020 108.800 0.021 0.000 2.367 102 G HA2 -0.034 3.926 3.960 0.000 0.000 0.295 102 G HA3 -0.034 3.926 3.960 0.000 0.000 0.295 102 G C 0.710 175.628 174.900 0.031 0.000 1.019 102 G CA -0.015 45.103 45.100 0.030 0.000 1.224 102 G HN 1.035 nan 8.290 nan 0.000 0.510 103 A N -0.210 122.630 122.820 0.033 0.000 2.218 103 A HA 0.470 4.790 4.320 0.000 0.000 0.209 103 A C 1.718 179.352 177.584 0.082 0.000 1.168 103 A CA 1.521 53.577 52.037 0.031 0.000 0.804 103 A CB -0.092 18.911 19.000 0.004 0.000 0.834 103 A HN 1.164 nan 8.150 nan 0.000 0.482 104 F N 0.963 120.880 119.950 -0.055 0.000 2.118 104 F HA 0.136 4.664 4.527 0.001 0.000 0.293 104 F C 2.196 177.978 175.800 -0.030 0.000 1.102 104 F CA 1.372 59.343 58.000 -0.049 0.000 1.247 104 F CB -0.809 38.164 39.000 -0.045 0.000 1.017 104 F HN 0.188 nan 8.300 nan 0.000 0.475 105 G N 0.251 108.967 108.800 -0.140 0.000 2.448 105 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 105 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 105 G C 1.715 176.506 174.900 -0.182 0.000 1.127 105 G CA 0.680 45.643 45.100 -0.228 0.000 0.766 105 G HN 0.354 nan 8.290 nan 0.000 0.552 106 K N 0.185 120.517 120.400 -0.113 0.000 2.103 106 K HA 0.010 4.330 4.320 0.000 0.000 0.204 106 K C 2.010 178.546 176.600 -0.106 0.000 1.052 106 K CA 0.951 57.187 56.287 -0.085 0.000 0.945 106 K CB 0.008 32.481 32.500 -0.045 0.000 0.722 106 K HN 0.304 nan 8.250 nan 0.000 0.443 107 E N 0.012 120.132 120.200 -0.134 0.000 2.489 107 E HA -0.033 4.317 4.350 0.000 0.000 0.193 107 E C 0.797 177.268 176.600 -0.215 0.000 1.057 107 E CA 0.830 57.151 56.400 -0.133 0.000 0.866 107 E CB 0.484 30.136 29.700 -0.080 0.000 0.916 107 E HN 0.380 nan 8.360 nan 0.000 0.500 108 T N -3.755 110.612 114.554 -0.311 0.000 3.041 108 T HA 0.029 4.380 4.350 0.000 0.000 0.276 108 T C 0.604 175.161 174.700 -0.238 0.000 0.948 108 T CA -0.037 61.840 62.100 -0.372 0.000 0.885 108 T CB 0.246 68.654 68.868 -0.767 0.000 1.175 108 T HN -0.097 nan 8.240 nan 0.000 0.529 109 D N 0.743 121.037 120.400 -0.177 0.000 2.997 109 D HA -0.148 4.492 4.640 0.000 0.000 0.226 109 D C 0.315 176.557 176.300 -0.096 0.000 1.189 109 D CA 0.611 54.545 54.000 -0.111 0.000 0.834 109 D CB -1.545 39.206 40.800 -0.082 0.000 1.105 109 D HN 0.593 nan 8.370 nan 0.000 0.415 110 L N -0.372 120.770 121.223 -0.134 0.000 2.737 110 L HA 0.223 4.563 4.340 0.000 0.000 0.236 110 L C 1.352 178.217 176.870 -0.008 0.000 1.219 110 L CA -0.271 54.549 54.840 -0.033 0.000 1.021 110 L CB -0.121 41.941 42.059 0.004 0.000 1.291 110 L HN 0.120 nan 8.230 nan 0.000 0.470 111 L N -0.267 120.925 121.223 -0.052 0.000 2.770 111 L HA 0.474 4.814 4.340 0.000 0.000 0.229 111 L C -0.241 176.602 176.870 -0.045 0.000 1.173 111 L CA -0.774 54.035 54.840 -0.052 0.000 0.871 111 L CB 1.143 43.169 42.059 -0.056 0.000 1.682 111 L HN 0.012 nan 8.230 nan 0.000 0.523 112 L N 0.638 121.829 121.223 -0.052 0.000 2.381 112 L HA 0.311 4.652 4.340 0.000 0.000 0.274 112 L C -0.569 176.290 176.870 -0.019 0.000 0.988 112 L CA -0.977 53.840 54.840 -0.039 0.000 0.824 112 L CB 1.620 43.642 42.059 -0.062 0.000 1.263 112 L HN 0.588 nan 8.230 nan 0.000 0.410 113 D N 1.340 121.736 120.400 -0.006 0.000 2.370 113 D HA -0.120 4.520 4.640 0.000 0.000 0.235 113 D C -0.091 176.216 176.300 0.012 0.000 1.228 113 D CA -0.239 53.761 54.000 0.001 0.000 0.884 113 D CB 1.015 41.817 40.800 0.004 0.000 1.201 113 D HN 0.688 nan 8.370 nan 0.000 0.456 114 D N 0.087 120.496 120.400 0.014 0.000 2.662 114 D HA 0.061 4.701 4.640 0.000 0.000 0.228 114 D C -0.009 176.310 176.300 0.032 0.000 1.090 114 D CA -0.339 53.674 54.000 0.022 0.000 1.118 114 D CB 0.354 41.164 40.800 0.016 0.000 1.129 114 D HN 0.198 nan 8.370 nan 0.000 0.472 115 S N 0.223 115.949 115.700 0.045 0.000 3.037 115 S HA 0.151 4.621 4.470 0.000 0.000 0.173 115 S C 1.476 176.121 174.600 0.075 0.000 0.681 115 S CA -0.408 57.822 58.200 0.050 0.000 0.807 115 S CB -0.120 63.109 63.200 0.048 0.000 0.789 115 S HN 0.350 nan 8.310 nan 0.000 0.637 116 L N 2.846 124.144 121.223 0.125 0.000 2.762 116 L HA 0.151 4.491 4.340 0.000 0.000 0.250 116 L C 1.512 178.531 176.870 0.249 0.000 1.160 116 L CA -0.068 54.884 54.840 0.186 0.000 0.951 116 L CB -0.798 41.460 42.059 0.332 0.000 1.148 116 L HN 0.115 nan 8.230 nan 0.000 0.424 117 V N -0.229 119.782 119.914 0.161 0.000 2.380 117 V HA -0.279 3.841 4.120 0.000 0.000 0.251 117 V C 1.979 178.129 176.094 0.093 0.000 1.063 117 V CA 2.088 64.472 62.300 0.141 0.000 1.055 117 V CB -0.163 31.707 31.823 0.078 0.000 0.657 117 V HN 0.570 nan 8.190 nan 0.000 0.455 118 S N -0.130 115.595 115.700 0.042 0.000 2.840 118 S HA 0.213 4.683 4.470 0.000 0.000 0.235 118 S C 1.096 175.661 174.600 -0.059 0.000 0.968 118 S CA 0.789 58.987 58.200 -0.003 0.000 1.026 118 S CB -0.319 62.877 63.200 -0.006 0.000 0.788 118 S HN 0.799 nan 8.310 nan 0.000 0.487 119 I N -6.173 114.331 120.570 -0.110 0.000 5.157 119 I HA 0.401 4.571 4.170 0.000 0.000 0.350 119 I C 0.753 176.619 176.117 -0.417 0.000 1.233 119 I CA -0.011 61.112 61.300 -0.295 0.000 1.476 119 I CB 0.235 37.987 38.000 -0.414 0.000 1.619 119 I HN 0.040 nan 8.210 nan 0.000 0.557 120 F N 2.092 122.032 119.950 -0.015 0.000 2.602 120 F HA 0.602 5.129 4.527 0.000 0.000 0.284 120 F C 2.096 177.888 175.800 -0.012 0.000 1.111 120 F CA 0.937 58.927 58.000 -0.017 0.000 1.405 120 F CB 0.521 39.514 39.000 -0.012 0.000 1.121 120 F HN 0.222 nan 8.300 nan 0.000 0.603 121 G N 0.338 109.239 108.800 0.169 0.000 2.284 121 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 121 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 121 G C 0.054 175.013 174.900 0.099 0.000 1.009 121 G CA 0.203 45.363 45.100 0.099 0.000 0.625 121 G HN 0.589 nan 8.290 nan 0.000 0.501 122 N N -1.275 117.505 118.700 0.132 0.000 2.972 122 N HA 0.543 5.284 4.740 0.000 0.000 0.262 122 N C -0.576 174.963 175.510 0.048 0.000 1.478 122 N CA -1.084 52.009 53.050 0.072 0.000 0.841 122 N CB 0.315 38.828 38.487 0.042 0.000 1.512 122 N HN 0.186 nan 8.380 nan 0.000 0.548 123 R N 0.788 121.288 120.500 -0.001 0.000 2.387 123 R HA 0.222 4.562 4.340 0.000 0.000 0.321 123 R C 0.107 176.326 176.300 -0.135 0.000 1.174 123 R CA -0.530 55.539 56.100 -0.050 0.000 1.002 123 R CB 0.049 30.327 30.300 -0.037 0.000 1.028 123 R HN 0.311 nan 8.270 nan 0.000 0.482 124 R N 1.417 121.733 120.500 -0.306 0.000 2.919 124 R HA 0.118 4.459 4.340 0.000 0.000 0.284 124 R C 0.574 176.709 176.300 -0.275 0.000 1.104 124 R CA -0.188 55.658 56.100 -0.423 0.000 1.207 124 R CB 0.248 29.982 30.300 -0.944 0.000 1.162 124 R HN 0.457 nan 8.270 nan 0.000 0.561 125 L N 1.273 122.342 121.223 -0.257 0.000 2.379 125 L HA 0.251 4.591 4.340 0.000 0.000 0.269 125 L C 0.442 177.158 176.870 -0.255 0.000 1.084 125 L CA -0.450 54.269 54.840 -0.201 0.000 0.802 125 L CB 0.947 42.897 42.059 -0.182 0.000 1.175 125 L HN 0.348 nan 8.230 nan 0.000 0.448 126 K N 2.333 122.602 120.400 -0.217 0.000 2.469 126 K HA 0.005 4.325 4.320 0.000 0.000 0.274 126 K C -0.159 176.143 176.600 -0.496 0.000 0.983 126 K CA 0.146 56.303 56.287 -0.217 0.000 0.974 126 K CB 0.380 32.880 32.500 -0.001 0.000 0.913 126 K HN 0.403 nan 8.250 nan 0.000 0.493 127 R N 3.615 123.931 120.500 -0.306 0.000 2.220 127 R HA 0.159 4.499 4.340 0.000 0.000 0.340 127 R C -0.783 175.436 176.300 -0.136 0.000 1.076 127 R CA -0.127 55.781 56.100 -0.320 0.000 0.920 127 R CB 0.047 30.242 30.300 -0.174 0.000 1.062 127 R HN 0.459 nan 8.270 nan 0.000 0.469 128 F N 0.430 120.397 119.950 0.028 0.000 3.168 128 F HA 0.734 5.261 4.527 0.000 0.000 0.330 128 F C -1.160 174.712 175.800 0.120 0.000 1.220 128 F CA -1.340 56.695 58.000 0.059 0.000 0.960 128 F CB 0.539 39.567 39.000 0.047 0.000 1.501 128 F HN 0.397 nan 8.300 nan 0.000 0.521 129 S N 0.303 116.362 115.700 0.598 0.000 2.643 129 S HA 0.832 5.303 4.470 0.000 0.000 0.266 129 S C -1.224 173.450 174.600 0.123 0.000 1.130 129 S CA -0.601 57.843 58.200 0.406 0.000 0.817 129 S CB 2.129 65.537 63.200 0.347 0.000 1.107 129 S HN 1.527 nan 8.310 nan 0.000 0.471 130 M N -1.140 118.534 119.600 0.123 0.000 3.043 130 M HA 0.453 4.933 4.480 0.000 0.000 0.264 130 M C -2.176 174.170 176.300 0.076 0.000 0.969 130 M CA -1.017 54.303 55.300 0.034 0.000 0.785 130 M CB 1.174 33.720 32.600 -0.090 0.000 1.634 130 M HN 0.422 nan 8.290 nan 0.000 0.560 131 V N 2.351 122.293 119.914 0.047 0.000 2.259 131 V HA 0.295 4.415 4.120 0.000 0.000 0.267 131 V C -0.041 176.084 176.094 0.052 0.000 1.051 131 V CA -0.553 61.786 62.300 0.066 0.000 0.830 131 V CB 0.817 32.669 31.823 0.049 0.000 1.080 131 V HN 0.592 nan 8.190 nan 0.000 0.467 132 V N 5.241 125.205 119.914 0.083 0.000 2.153 132 V HA 0.204 4.325 4.120 0.000 0.000 0.250 132 V C 0.412 176.596 176.094 0.151 0.000 1.334 132 V CA -0.005 62.338 62.300 0.072 0.000 1.249 132 V CB 0.317 32.128 31.823 -0.020 0.000 1.371 132 V HN 0.948 nan 8.190 nan 0.000 0.498 133 Q N 3.180 123.034 119.800 0.090 0.000 2.347 133 Q HA 0.364 4.705 4.340 0.000 0.000 0.262 133 Q C 0.447 176.483 176.000 0.061 0.000 0.980 133 Q CA -0.179 55.673 55.803 0.082 0.000 0.867 133 Q CB 0.898 29.668 28.738 0.054 0.000 1.242 133 Q HN 0.627 nan 8.270 nan 0.000 0.453 134 D N 2.837 123.279 120.400 0.069 0.000 2.748 134 D HA -0.201 4.439 4.640 0.000 0.000 0.189 134 D C 0.612 176.945 176.300 0.055 0.000 0.982 134 D CA 2.472 56.502 54.000 0.051 0.000 1.017 134 D CB -1.153 39.666 40.800 0.031 0.000 1.076 134 D HN 1.046 nan 8.370 nan 0.000 0.446 135 G N -1.538 107.303 108.800 0.068 0.000 2.316 135 G HA2 -0.135 3.825 3.960 0.000 0.000 0.203 135 G HA3 -0.135 3.825 3.960 0.000 0.000 0.203 135 G C 0.217 175.120 174.900 0.005 0.000 0.999 135 G CA 0.083 45.212 45.100 0.047 0.000 0.649 135 G HN 0.556 nan 8.290 nan 0.000 0.489 136 I N 2.007 122.580 120.570 0.006 0.000 2.488 136 I HA 0.553 4.723 4.170 0.000 0.000 0.299 136 I C 0.983 177.090 176.117 -0.017 0.000 0.984 136 I CA -1.201 60.093 61.300 -0.010 0.000 1.250 136 I CB 1.252 39.249 38.000 -0.005 0.000 1.389 136 I HN -0.118 nan 8.210 nan 0.000 0.488 137 V N 6.354 126.248 119.914 -0.033 0.000 2.479 137 V HA 0.094 4.214 4.120 0.000 0.000 0.281 137 V C 1.382 177.463 176.094 -0.022 0.000 1.031 137 V CA -0.033 62.244 62.300 -0.039 0.000 1.038 137 V CB 0.286 32.074 31.823 -0.059 0.000 0.981 137 V HN 0.743 nan 8.190 nan 0.000 0.478 138 K N 3.356 123.749 120.400 -0.011 0.000 2.262 138 K HA 0.446 4.766 4.320 0.000 0.000 0.200 138 K C 0.536 177.134 176.600 -0.003 0.000 1.058 138 K CA 0.879 57.165 56.287 -0.003 0.000 0.974 138 K CB 0.799 33.304 32.500 0.009 0.000 0.910 138 K HN 0.698 nan 8.250 nan 0.000 0.484 139 A N 0.822 123.640 122.820 -0.002 0.000 2.530 139 A HA 0.736 5.057 4.320 0.000 0.000 0.288 139 A C -1.573 176.003 177.584 -0.012 0.000 1.172 139 A CA -0.518 51.519 52.037 0.000 0.000 0.733 139 A CB 1.545 20.554 19.000 0.015 0.000 1.320 139 A HN 0.108 nan 8.150 nan 0.000 0.419 140 L N 0.884 122.103 121.223 -0.007 0.000 2.367 140 L HA 0.336 4.676 4.340 0.000 0.000 0.263 140 L C -1.222 175.657 176.870 0.015 0.000 1.473 140 L CA -0.171 54.651 54.840 -0.029 0.000 0.807 140 L CB 0.631 42.651 42.059 -0.065 0.000 0.968 140 L HN 0.563 nan 8.230 nan 0.000 0.520 141 N N 1.455 120.192 118.700 0.061 0.000 3.127 141 N HA 0.119 4.859 4.740 0.000 0.000 0.317 141 N C -0.347 175.253 175.510 0.151 0.000 1.242 141 N CA 0.155 53.262 53.050 0.095 0.000 1.203 141 N CB 0.006 38.557 38.487 0.106 0.000 1.462 141 N HN 0.217 nan 8.380 nan 0.000 0.546 142 V N 0.808 120.805 119.914 0.139 0.000 2.508 142 V HA 0.052 4.172 4.120 0.000 0.000 0.281 142 V C 0.724 176.899 176.094 0.135 0.000 1.041 142 V CA -0.566 61.859 62.300 0.209 0.000 1.016 142 V CB 0.643 32.575 31.823 0.182 0.000 0.984 142 V HN 0.272 nan 8.190 nan 0.000 0.478 143 E N 6.800 127.076 120.200 0.127 0.000 2.290 143 E HA 0.296 4.646 4.350 0.000 0.000 0.277 143 E C -2.121 174.516 176.600 0.061 0.000 1.035 143 E CA -1.105 55.340 56.400 0.075 0.000 0.873 143 E CB 0.507 30.240 29.700 0.055 0.000 1.029 143 E HN 0.517 nan 8.360 nan 0.000 0.419 144 P HA 0.027 nan 4.420 nan 0.000 0.318 144 P C -0.931 176.387 177.300 0.030 0.000 1.309 144 P CA -0.565 62.557 63.100 0.038 0.000 0.736 144 P CB 0.291 32.010 31.700 0.031 0.000 1.440 145 D N -0.498 119.916 120.400 0.024 0.000 2.662 145 D HA -0.045 4.595 4.640 0.000 0.000 0.237 145 D C 0.230 176.545 176.300 0.025 0.000 1.154 145 D CA 0.372 54.385 54.000 0.022 0.000 0.861 145 D CB -0.320 40.491 40.800 0.019 0.000 1.146 145 D HN 0.321 nan 8.370 nan 0.000 0.518 146 G N 2.205 111.021 108.800 0.027 0.000 2.395 146 G HA2 0.507 4.467 3.960 0.000 0.000 0.283 146 G HA3 0.507 4.467 3.960 0.000 0.000 0.283 146 G C -0.528 174.392 174.900 0.034 0.000 1.178 146 G CA -0.397 44.722 45.100 0.031 0.000 0.837 146 G HN 0.553 nan 8.290 nan 0.000 0.518 147 T N -0.399 114.176 114.554 0.035 0.000 2.982 147 T HA 0.522 4.872 4.350 0.000 0.000 0.321 147 T C 0.732 175.453 174.700 0.035 0.000 1.229 147 T CA 0.549 62.669 62.100 0.033 0.000 1.044 147 T CB 1.604 70.489 68.868 0.028 0.000 1.184 147 T HN 1.813 nan 8.240 nan 0.000 0.477 148 G N 2.027 110.848 108.800 0.035 0.000 2.179 148 G HA2 -0.253 3.707 3.960 0.000 0.000 0.257 148 G HA3 -0.253 3.707 3.960 0.000 0.000 0.257 148 G C 0.542 175.466 174.900 0.040 0.000 1.010 148 G CA 0.115 45.235 45.100 0.034 0.000 0.736 148 G HN 1.363 nan 8.290 nan 0.000 0.513 149 L N -1.617 119.635 121.223 0.048 0.000 3.737 149 L HA -0.207 4.133 4.340 0.000 0.000 0.418 149 L C 0.876 177.780 176.870 0.056 0.000 1.216 149 L CA 0.860 55.735 54.840 0.059 0.000 0.915 149 L CB -2.858 39.236 42.059 0.059 0.000 1.834 149 L HN 0.419 nan 8.230 nan 0.000 0.943 150 T N 0.126 114.709 114.554 0.049 0.000 2.930 150 T HA 0.366 4.716 4.350 0.000 0.000 0.306 150 T C 0.384 175.117 174.700 0.054 0.000 1.045 150 T CA 0.123 62.251 62.100 0.046 0.000 1.134 150 T CB 0.996 69.888 68.868 0.039 0.000 0.961 150 T HN 0.463 nan 8.240 nan 0.000 0.545 151 c N 1.590 120.223 118.600 0.054 0.000 2.782 151 c HA 0.564 5.134 4.570 0.000 0.000 0.328 151 c C 0.489 174.611 174.090 0.054 0.000 1.145 151 c CA -1.104 55.262 56.329 0.062 0.000 1.358 151 c CB 1.100 43.656 42.510 0.078 0.000 1.841 151 c HN 1.040 nan 8.230 nan 0.000 0.477 152 S N 0.579 116.313 115.700 0.057 0.000 3.858 152 S HA -0.147 4.323 4.470 0.000 0.000 0.356 152 S C 0.068 174.694 174.600 0.044 0.000 1.013 152 S CA 0.215 58.444 58.200 0.048 0.000 1.083 152 S CB -1.541 61.682 63.200 0.038 0.000 0.883 152 S HN 0.798 nan 8.310 nan 0.000 0.475 153 L N -0.593 120.659 121.223 0.048 0.000 2.713 153 L HA 0.622 4.962 4.340 0.000 0.000 0.245 153 L C 0.960 177.857 176.870 0.044 0.000 1.169 153 L CA 1.116 55.982 54.840 0.043 0.000 0.962 153 L CB -1.177 40.909 42.059 0.044 0.000 1.161 153 L HN 0.699 nan 8.230 nan 0.000 0.427 154 A N -2.251 120.596 122.820 0.045 0.000 2.564 154 A HA 0.840 5.160 4.320 0.000 0.000 0.291 154 A C -2.673 174.933 177.584 0.036 0.000 1.102 154 A CA -0.903 51.160 52.037 0.043 0.000 0.660 154 A CB 0.556 19.591 19.000 0.058 0.000 1.283 154 A HN -0.098 nan 8.150 nan 0.000 0.430 155 P HA 0.205 nan 4.420 nan 0.000 0.302 155 P C -0.166 177.145 177.300 0.018 0.000 1.301 155 P CA -0.492 62.620 63.100 0.020 0.000 0.745 155 P CB 0.218 31.927 31.700 0.015 0.000 1.331 156 N N -0.258 118.444 118.700 0.003 0.000 2.260 156 N HA -0.014 4.726 4.740 0.000 0.000 0.230 156 N C 1.047 176.553 175.510 -0.006 0.000 1.323 156 N CA 0.157 53.199 53.050 -0.013 0.000 0.897 156 N CB -0.040 38.429 38.487 -0.031 0.000 1.146 156 N HN 0.088 nan 8.380 nan 0.000 0.460 157 I N 1.194 121.744 120.570 -0.033 0.000 3.035 157 I HA 0.013 4.183 4.170 0.000 0.000 0.271 157 I C 1.687 177.778 176.117 -0.043 0.000 1.190 157 I CA 0.508 61.797 61.300 -0.019 0.000 1.472 157 I CB -0.636 37.341 38.000 -0.037 0.000 1.116 157 I HN 0.526 nan 8.210 nan 0.000 0.443 158 I N 1.182 121.707 120.570 -0.075 0.000 3.334 158 I HA -0.172 3.998 4.170 0.000 0.000 0.282 158 I C 2.367 178.463 176.117 -0.035 0.000 1.313 158 I CA 0.768 62.030 61.300 -0.063 0.000 1.396 158 I CB -0.390 37.563 38.000 -0.078 0.000 1.054 158 I HN 0.204 nan 8.210 nan 0.000 0.495 159 S N 1.061 116.747 115.700 -0.023 0.000 2.453 159 S HA -0.111 4.359 4.470 0.000 0.000 0.231 159 S C 0.588 175.186 174.600 -0.004 0.000 1.005 159 S CA 0.277 58.470 58.200 -0.011 0.000 0.949 159 S CB -0.137 63.061 63.200 -0.002 0.000 0.774 159 S HN 0.568 nan 8.310 nan 0.000 0.510 160 Q N 0.103 119.902 119.800 -0.001 0.000 2.406 160 Q HA 0.781 5.121 4.340 0.000 0.000 0.244 160 Q C -1.131 174.873 176.000 0.007 0.000 0.884 160 Q CA -0.296 55.509 55.803 0.004 0.000 0.813 160 Q CB 1.045 29.790 28.738 0.011 0.000 1.368 160 Q HN 0.343 nan 8.270 nan 0.000 0.439 161 L N 0.000 121.225 121.223 0.003 0.000 2.949 161 L HA 0.000 4.340 4.340 0.000 0.000 0.249 161 L CA 0.000 54.844 54.840 0.006 0.000 0.813 161 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502