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 3fa6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKVSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI DTMTADDVVC TKVFVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.346 177.300 0.077 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.676 31.700 -0.041 0.000 0.726 2 N N 0.169 118.913 118.700 0.073 0.000 2.448 2 N HA 0.333 5.075 4.740 0.004 0.000 0.279 2 N C -0.523 175.124 175.510 0.228 0.000 1.025 2 N CA -0.557 52.596 53.050 0.170 0.000 0.898 2 N CB 0.669 39.212 38.487 0.094 0.000 1.303 2 N HN 0.300 nan 8.380 nan 0.000 0.495 3 F N 0.511 120.636 119.950 0.292 0.000 2.780 3 F HA 0.206 4.736 4.527 0.004 0.000 0.299 3 F C 1.237 177.314 175.800 0.461 0.000 1.146 3 F CA 0.055 58.305 58.000 0.417 0.000 1.428 3 F CB 0.081 39.394 39.000 0.522 0.000 1.115 3 F HN 0.252 nan 8.300 nan 0.000 0.583 4 S N 0.355 116.297 115.700 0.404 0.000 2.558 4 S HA 0.456 4.928 4.470 0.004 0.000 0.288 4 S C 0.581 175.307 174.600 0.210 0.000 1.318 4 S CA 0.449 58.809 58.200 0.267 0.000 1.056 4 S CB 0.385 63.645 63.200 0.101 0.000 0.853 4 S HN 0.508 nan 8.310 nan 0.000 0.505 5 G N 2.248 111.114 108.800 0.110 0.000 2.328 5 G HA2 0.217 4.179 3.960 0.004 0.000 0.299 5 G HA3 0.217 4.179 3.960 0.004 0.000 0.299 5 G C -2.030 172.688 174.900 -0.303 0.000 1.435 5 G CA -1.032 43.882 45.100 -0.311 0.000 0.865 5 G HN 0.526 nan 8.290 nan 0.000 0.601 6 N N 0.323 118.779 118.700 -0.406 0.000 2.501 6 N HA 0.381 5.124 4.740 0.004 0.000 0.245 6 N C -1.226 174.130 175.510 -0.255 0.000 0.974 6 N CA -0.055 52.879 53.050 -0.192 0.000 0.941 6 N CB 1.130 39.554 38.487 -0.106 0.000 1.122 6 N HN 0.446 nan 8.380 nan 0.000 0.507 7 W N 2.301 123.612 121.300 0.018 0.000 2.469 7 W HA 0.353 5.015 4.660 0.003 0.000 0.320 7 W C 0.655 177.289 176.519 0.191 0.000 1.086 7 W CA -0.882 56.502 57.345 0.066 0.000 1.211 7 W CB 1.319 30.724 29.460 -0.092 0.000 1.298 7 W HN 0.234 nan 8.180 nan 0.000 0.525 8 K N 3.579 124.280 120.400 0.502 0.000 2.316 8 K HA 0.680 5.002 4.320 0.004 0.000 0.251 8 K C -1.054 175.745 176.600 0.333 0.000 0.934 8 K CA -0.888 55.623 56.287 0.374 0.000 0.802 8 K CB 2.460 35.065 32.500 0.175 0.000 1.171 8 K HN 0.643 nan 8.250 nan 0.000 0.426 9 I N 4.663 125.290 120.570 0.095 0.000 2.519 9 I HA 0.098 4.271 4.170 0.004 0.000 0.287 9 I C 0.719 176.717 176.117 -0.198 0.000 1.047 9 I CA -0.539 60.529 61.300 -0.387 0.000 1.381 9 I CB 0.692 38.376 38.000 -0.527 0.000 1.417 9 I HN 0.909 nan 8.210 nan 0.000 0.540 10 I N 3.808 124.243 120.570 -0.225 0.000 4.456 10 I HA 0.438 4.610 4.170 0.004 0.000 0.329 10 I C 0.373 176.418 176.117 -0.120 0.000 1.313 10 I CA -0.341 60.893 61.300 -0.110 0.000 1.205 10 I CB 0.313 38.289 38.000 -0.040 0.000 1.179 10 I HN 0.513 nan 8.210 nan 0.000 0.419 11 R N 0.709 121.098 120.500 -0.186 0.000 2.643 11 R HA 0.620 4.962 4.340 0.004 0.000 0.269 11 R C -1.667 174.531 176.300 -0.170 0.000 1.037 11 R CA -0.363 55.657 56.100 -0.133 0.000 0.894 11 R CB 2.254 32.505 30.300 -0.082 0.000 1.238 11 R HN 0.129 nan 8.270 nan 0.000 0.459 12 S N 1.318 116.955 115.700 -0.106 0.000 2.547 12 S HA 0.377 4.850 4.470 0.004 0.000 0.281 12 S C -1.759 172.831 174.600 -0.016 0.000 1.118 12 S CA -0.629 57.519 58.200 -0.086 0.000 0.947 12 S CB 1.621 64.768 63.200 -0.089 0.000 1.053 12 S HN 0.629 nan 8.310 nan 0.000 0.482 13 E N 2.894 123.103 120.200 0.015 0.000 2.260 13 E HA 0.430 4.782 4.350 0.004 0.000 0.266 13 E C -0.647 175.998 176.600 0.076 0.000 0.887 13 E CA -0.490 55.932 56.400 0.037 0.000 0.777 13 E CB 0.514 30.228 29.700 0.023 0.000 1.205 13 E HN 0.709 nan 8.360 nan 0.000 0.414 14 N N 2.842 121.590 118.700 0.080 0.000 2.782 14 N HA -0.233 4.510 4.740 0.004 0.000 0.251 14 N C 0.161 175.748 175.510 0.129 0.000 1.101 14 N CA 0.984 54.081 53.050 0.078 0.000 0.764 14 N CB -1.638 36.882 38.487 0.055 0.000 1.122 14 N HN 0.549 nan 8.380 nan 0.000 0.561 15 F N 1.429 121.378 119.950 -0.002 0.000 2.102 15 F HA -0.075 4.454 4.527 0.003 0.000 0.298 15 F C 2.295 178.096 175.800 0.002 0.000 1.105 15 F CA 2.245 60.245 58.000 0.001 0.000 1.239 15 F CB -0.151 38.848 39.000 -0.002 0.000 0.991 15 F HN 0.272 nan 8.300 nan 0.000 0.474 16 E N -0.070 120.075 120.200 -0.091 0.000 2.110 16 E HA -0.278 4.075 4.350 0.004 0.000 0.193 16 E C 2.255 178.763 176.600 -0.154 0.000 0.988 16 E CA 1.293 57.576 56.400 -0.195 0.000 0.804 16 E CB -0.300 29.354 29.700 -0.077 0.000 0.745 16 E HN 0.631 nan 8.360 nan 0.000 0.458 17 E N 0.245 120.402 120.200 -0.073 0.000 2.085 17 E HA -0.227 4.125 4.350 0.004 0.000 0.194 17 E C 2.249 178.809 176.600 -0.065 0.000 0.994 17 E CA 1.044 57.414 56.400 -0.050 0.000 0.801 17 E CB -0.088 29.603 29.700 -0.014 0.000 0.743 17 E HN 0.245 nan 8.360 nan 0.000 0.453 18 L N 0.745 121.927 121.223 -0.067 0.000 2.017 18 L HA -0.173 4.170 4.340 0.004 0.000 0.208 18 L C 2.226 179.022 176.870 -0.123 0.000 1.073 18 L CA 1.465 56.269 54.840 -0.059 0.000 0.745 18 L CB -0.270 41.792 42.059 0.005 0.000 0.894 18 L HN 0.218 nan 8.230 nan 0.000 0.432 19 L N -0.392 120.679 121.223 -0.253 0.000 2.042 19 L HA -0.266 4.077 4.340 0.004 0.000 0.210 19 L C 2.681 179.465 176.870 -0.143 0.000 1.076 19 L CA 1.818 56.507 54.840 -0.251 0.000 0.749 19 L CB -0.755 41.067 42.059 -0.395 0.000 0.893 19 L HN 0.356 nan 8.230 nan 0.000 0.432 20 K N 0.509 120.835 120.400 -0.124 0.000 2.026 20 K HA -0.170 4.152 4.320 0.004 0.000 0.208 20 K C 2.044 178.610 176.600 -0.058 0.000 1.048 20 K CA 1.911 58.150 56.287 -0.079 0.000 0.929 20 K CB -0.063 32.397 32.500 -0.066 0.000 0.713 20 K HN 0.306 nan 8.250 nan 0.000 0.439 21 V N -0.549 119.334 119.914 -0.052 0.000 2.626 21 V HA -0.115 4.007 4.120 0.004 0.000 0.252 21 V C 1.810 177.884 176.094 -0.034 0.000 1.067 21 V CA 1.297 63.575 62.300 -0.036 0.000 1.081 21 V CB -0.550 31.258 31.823 -0.026 0.000 0.686 21 V HN 0.206 nan 8.190 nan 0.000 0.468 22 L N 1.350 122.548 121.223 -0.042 0.000 2.599 22 L HA 0.396 4.739 4.340 0.004 0.000 0.230 22 L C 1.930 178.779 176.870 -0.035 0.000 1.141 22 L CA 0.786 55.605 54.840 -0.035 0.000 0.877 22 L CB -0.687 41.350 42.059 -0.036 0.000 1.009 22 L HN 0.642 nan 8.230 nan 0.000 0.447 23 G N 0.008 108.784 108.800 -0.039 0.000 2.136 23 G HA2 -0.247 3.715 3.960 0.004 0.000 0.242 23 G HA3 -0.247 3.715 3.960 0.004 0.000 0.242 23 G C 0.240 175.117 174.900 -0.038 0.000 0.989 23 G CA 0.034 45.113 45.100 -0.035 0.000 0.682 23 G HN 0.102 nan 8.290 nan 0.000 0.522 24 V N 1.740 121.623 119.914 -0.052 0.000 2.529 24 V HA 0.303 4.425 4.120 0.004 0.000 0.292 24 V C 1.090 177.155 176.094 -0.048 0.000 1.028 24 V CA -0.036 62.232 62.300 -0.054 0.000 1.074 24 V CB 0.483 32.258 31.823 -0.080 0.000 0.958 24 V HN 0.771 nan 8.190 nan 0.000 0.481 25 N N 4.710 123.389 118.700 -0.035 0.000 2.371 25 N HA 0.095 4.837 4.740 0.004 0.000 0.243 25 N C 0.743 176.234 175.510 -0.031 0.000 1.287 25 N CA -0.281 52.752 53.050 -0.029 0.000 0.911 25 N CB 0.742 39.218 38.487 -0.020 0.000 1.142 25 N HN 0.165 nan 8.380 nan 0.000 0.451 26 V N -0.028 119.871 119.914 -0.026 0.000 2.332 26 V HA -0.228 3.894 4.120 0.004 0.000 0.248 26 V C 2.067 178.149 176.094 -0.020 0.000 1.055 26 V CA 1.609 63.894 62.300 -0.025 0.000 1.038 26 V CB -0.698 31.113 31.823 -0.019 0.000 0.651 26 V HN 0.686 nan 8.190 nan 0.000 0.450 27 M N -1.186 118.405 119.600 -0.014 0.000 2.349 27 M HA 0.030 4.512 4.480 0.004 0.000 0.266 27 M C 2.092 178.388 176.300 -0.007 0.000 1.076 27 M CA 1.381 56.676 55.300 -0.008 0.000 1.126 27 M CB -0.891 31.707 32.600 -0.004 0.000 1.392 27 M HN 0.284 nan 8.290 nan 0.000 0.440 28 L N -0.557 120.660 121.223 -0.011 0.000 2.056 28 L HA -0.197 4.146 4.340 0.004 0.000 0.207 28 L C 2.656 179.515 176.870 -0.019 0.000 1.078 28 L CA 1.114 55.948 54.840 -0.010 0.000 0.749 28 L CB -0.565 41.486 42.059 -0.014 0.000 0.901 28 L HN 0.299 nan 8.230 nan 0.000 0.433 29 R N -0.225 120.251 120.500 -0.039 0.000 2.096 29 R HA -0.144 4.199 4.340 0.004 0.000 0.235 29 R C 2.337 178.620 176.300 -0.028 0.000 1.127 29 R CA 0.858 56.920 56.100 -0.063 0.000 0.968 29 R CB -0.239 30.010 30.300 -0.085 0.000 0.861 29 R HN 0.193 nan 8.270 nan 0.000 0.440 30 K N 1.127 121.519 120.400 -0.013 0.000 2.032 30 K HA -0.098 4.224 4.320 0.004 0.000 0.209 30 K C 2.071 178.683 176.600 0.020 0.000 1.048 30 K CA 1.318 57.607 56.287 0.003 0.000 0.927 30 K CB -0.338 32.164 32.500 0.002 0.000 0.712 30 K HN 0.197 nan 8.250 nan 0.000 0.441 31 I N 0.652 121.234 120.570 0.020 0.000 2.226 31 I HA -0.278 3.894 4.170 0.004 0.000 0.245 31 I C 2.346 178.498 176.117 0.058 0.000 1.100 31 I CA 1.292 62.612 61.300 0.033 0.000 1.374 31 I CB -0.343 37.673 38.000 0.027 0.000 1.057 31 I HN 0.056 nan 8.210 nan 0.000 0.413 32 A N 0.439 123.298 122.820 0.066 0.000 1.969 32 A HA -0.129 4.194 4.320 0.004 0.000 0.218 32 A C 2.233 179.948 177.584 0.219 0.000 1.169 32 A CA 1.833 53.956 52.037 0.143 0.000 0.635 32 A CB -0.774 18.296 19.000 0.116 0.000 0.810 32 A HN 0.404 nan 8.150 nan 0.000 0.445 33 V N -3.818 116.185 119.914 0.147 0.000 3.649 33 V HA 0.586 4.709 4.120 0.004 0.000 0.275 33 V C 1.091 177.246 176.094 0.102 0.000 1.281 33 V CA 0.051 62.455 62.300 0.173 0.000 1.143 33 V CB -1.282 30.618 31.823 0.128 0.000 0.892 33 V HN 0.537 nan 8.190 nan 0.000 0.441 34 A N 0.491 123.356 122.820 0.075 0.000 2.292 34 A HA 0.782 5.104 4.320 0.004 0.000 0.265 34 A C 1.789 179.400 177.584 0.045 0.000 1.133 34 A CA 0.375 52.441 52.037 0.049 0.000 0.807 34 A CB 0.266 19.289 19.000 0.039 0.000 1.102 34 A HN 0.866 nan 8.150 nan 0.000 0.502 35 A N -0.904 121.935 122.820 0.032 0.000 1.970 35 A HA 0.309 4.631 4.320 0.004 0.000 0.216 35 A C 2.140 179.740 177.584 0.027 0.000 1.170 35 A CA 1.719 53.771 52.037 0.025 0.000 0.645 35 A CB -0.984 18.027 19.000 0.019 0.000 0.816 35 A HN 1.651 nan 8.150 nan 0.000 0.447 36 A N -0.816 122.021 122.820 0.029 0.000 2.216 36 A HA 0.104 4.426 4.320 0.004 0.000 0.214 36 A C 1.809 179.413 177.584 0.034 0.000 1.160 36 A CA 1.524 53.578 52.037 0.028 0.000 0.725 36 A CB -0.342 18.674 19.000 0.026 0.000 0.784 36 A HN 0.341 nan 8.150 nan 0.000 0.472 37 S N -1.020 114.705 115.700 0.041 0.000 2.578 37 S HA 0.150 4.622 4.470 0.004 0.000 0.231 37 S C 0.527 175.150 174.600 0.038 0.000 0.994 37 S CA -0.482 57.748 58.200 0.050 0.000 0.956 37 S CB -0.025 63.221 63.200 0.076 0.000 0.870 37 S HN 0.608 nan 8.310 nan 0.000 0.494 38 K N 3.882 124.298 120.400 0.027 0.000 2.472 38 K HA 0.029 4.351 4.320 0.004 0.000 0.280 38 K C -2.702 173.914 176.600 0.027 0.000 1.028 38 K CA -0.899 55.395 56.287 0.012 0.000 1.045 38 K CB 0.371 32.879 32.500 0.013 0.000 0.902 38 K HN 0.048 nan 8.250 nan 0.000 0.478 39 P HA 0.184 nan 4.420 nan 0.000 0.292 39 P C -1.554 175.837 177.300 0.151 0.000 1.287 39 P CA -0.574 62.570 63.100 0.072 0.000 0.800 39 P CB 1.698 33.438 31.700 0.067 0.000 0.945 40 A N 3.462 126.351 122.820 0.114 0.000 2.292 40 A HA 0.585 4.907 4.320 0.004 0.000 0.319 40 A C -0.537 177.100 177.584 0.088 0.000 1.206 40 A CA -0.645 51.475 52.037 0.137 0.000 0.835 40 A CB 0.828 19.886 19.000 0.095 0.000 1.164 40 A HN 0.357 nan 8.150 nan 0.000 0.505 41 V N 2.617 122.580 119.914 0.081 0.000 2.409 41 V HA 0.382 4.504 4.120 0.004 0.000 0.291 41 V C -0.078 176.078 176.094 0.102 0.000 1.020 41 V CA -0.451 61.836 62.300 -0.022 0.000 0.848 41 V CB 1.435 33.059 31.823 -0.332 0.000 0.990 41 V HN 0.991 nan 8.190 nan 0.000 0.430 42 E N 4.861 125.113 120.200 0.087 0.000 2.133 42 E HA 0.623 4.976 4.350 0.004 0.000 0.274 42 E C -1.318 175.386 176.600 0.173 0.000 0.930 42 E CA -0.503 55.987 56.400 0.149 0.000 0.770 42 E CB 1.362 31.143 29.700 0.135 0.000 1.104 42 E HN 0.632 nan 8.360 nan 0.000 0.403 43 I N 3.809 124.539 120.570 0.268 0.000 2.474 43 I HA 0.345 4.517 4.170 0.004 0.000 0.294 43 I C -0.513 175.749 176.117 0.242 0.000 1.005 43 I CA -1.015 60.449 61.300 0.274 0.000 1.113 43 I CB 1.823 40.061 38.000 0.397 0.000 1.289 43 I HN 0.283 nan 8.210 nan 0.000 0.436 44 K N 5.846 126.367 120.400 0.201 0.000 2.413 44 K HA 0.363 4.685 4.320 0.004 0.000 0.257 44 K C -1.081 175.446 176.600 -0.122 0.000 0.946 44 K CA -0.483 55.844 56.287 0.067 0.000 0.823 44 K CB 1.449 33.975 32.500 0.045 0.000 1.109 44 K HN 0.564 nan 8.250 nan 0.000 0.427 45 Q N 3.188 122.848 119.800 -0.233 0.000 2.333 45 Q HA 0.334 4.676 4.340 0.004 0.000 0.267 45 Q C -1.061 174.750 176.000 -0.315 0.000 1.012 45 Q CA -0.543 54.898 55.803 -0.604 0.000 0.824 45 Q CB 1.322 29.679 28.738 -0.635 0.000 1.290 45 Q HN 0.529 nan 8.270 nan 0.000 0.449 46 E N 3.103 123.116 120.200 -0.310 0.000 2.279 46 E HA 0.322 4.675 4.350 0.004 0.000 0.252 46 E C 0.102 176.634 176.600 -0.113 0.000 0.894 46 E CA 0.271 56.580 56.400 -0.153 0.000 0.785 46 E CB 1.551 31.182 29.700 -0.116 0.000 1.237 46 E HN 1.001 nan 8.360 nan 0.000 0.418 47 G N 4.642 113.414 108.800 -0.048 0.000 2.591 47 G HA2 -0.345 3.617 3.960 0.004 0.000 0.298 47 G HA3 -0.345 3.617 3.960 0.004 0.000 0.298 47 G C 0.477 175.441 174.900 0.106 0.000 1.195 47 G CA 0.440 45.559 45.100 0.031 0.000 0.989 47 G HN 0.542 nan 8.290 nan 0.000 0.551 48 D N 1.666 122.167 120.400 0.168 0.000 2.339 48 D HA 0.233 4.875 4.640 0.004 0.000 0.217 48 D C 1.552 177.968 176.300 0.194 0.000 1.050 48 D CA 1.245 55.431 54.000 0.309 0.000 0.856 48 D CB -0.030 40.953 40.800 0.305 0.000 0.922 48 D HN 0.747 nan 8.370 nan 0.000 0.518 49 T N -1.706 112.841 114.554 -0.011 0.000 2.845 49 T HA 0.537 4.889 4.350 0.004 0.000 0.288 49 T C -0.256 174.240 174.700 -0.340 0.000 0.980 49 T CA -0.593 61.449 62.100 -0.098 0.000 1.071 49 T CB 1.009 69.823 68.868 -0.090 0.000 0.941 49 T HN -0.234 nan 8.240 nan 0.000 0.487 50 F N 1.715 121.370 119.950 -0.491 0.000 2.576 50 F HA 0.599 5.128 4.527 0.003 0.000 0.313 50 F C -0.710 174.814 175.800 -0.459 0.000 1.078 50 F CA -1.256 56.384 58.000 -0.599 0.000 0.921 50 F CB 2.234 40.467 39.000 -1.278 0.000 1.232 50 F HN 0.772 nan 8.300 nan 0.000 0.459 51 Y N 3.784 123.972 120.300 -0.187 0.000 2.406 51 Y HA 0.789 5.341 4.550 0.003 0.000 0.340 51 Y C -1.636 174.252 175.900 -0.021 0.000 0.975 51 Y CA -1.123 56.912 58.100 -0.109 0.000 1.056 51 Y CB 1.283 39.693 38.460 -0.084 0.000 1.210 51 Y HN 0.457 nan 8.280 nan 0.000 0.448 52 I N 6.471 126.660 120.570 -0.635 0.000 2.499 52 I HA 0.410 4.582 4.170 0.004 0.000 0.288 52 I C -1.218 174.511 176.117 -0.646 0.000 1.048 52 I CA -0.966 60.074 61.300 -0.434 0.000 1.062 52 I CB 2.206 40.078 38.000 -0.212 0.000 1.238 52 I HN 0.544 nan 8.210 nan 0.000 0.426 53 K N 5.695 125.858 120.400 -0.395 0.000 2.345 53 K HA 0.718 5.040 4.320 0.004 0.000 0.255 53 K C -1.662 174.875 176.600 -0.105 0.000 0.934 53 K CA -0.526 55.619 56.287 -0.236 0.000 0.801 53 K CB 2.170 34.658 32.500 -0.020 0.000 1.137 53 K HN 0.405 nan 8.250 nan 0.000 0.424 54 V N 2.876 122.738 119.914 -0.088 0.000 2.384 54 V HA 0.371 4.494 4.120 0.004 0.000 0.287 54 V C -0.682 175.407 176.094 -0.009 0.000 1.020 54 V CA -0.742 61.528 62.300 -0.050 0.000 0.850 54 V CB 1.596 33.379 31.823 -0.067 0.000 0.987 54 V HN 0.788 nan 8.190 nan 0.000 0.436 55 S N 3.154 118.863 115.700 0.016 0.000 2.473 55 S HA 0.815 5.288 4.470 0.004 0.000 0.307 55 S C 0.135 174.755 174.600 0.033 0.000 1.094 55 S CA -0.611 57.605 58.200 0.028 0.000 1.070 55 S CB 1.922 65.145 63.200 0.037 0.000 1.019 55 S HN 1.006 nan 8.310 nan 0.000 0.480 56 T N -1.834 112.738 114.554 0.031 0.000 2.742 56 T HA 0.461 4.814 4.350 0.004 0.000 0.282 56 T C 1.316 176.034 174.700 0.031 0.000 1.025 56 T CA -0.117 62.003 62.100 0.033 0.000 1.020 56 T CB 0.731 69.620 68.868 0.035 0.000 1.317 56 T HN 0.466 nan 8.240 nan 0.000 0.538 57 T N -1.335 113.237 114.554 0.030 0.000 3.035 57 T HA -0.044 4.308 4.350 0.004 0.000 0.268 57 T C 1.823 176.538 174.700 0.026 0.000 1.109 57 T CA 1.344 63.460 62.100 0.026 0.000 1.119 57 T CB -0.647 68.235 68.868 0.024 0.000 0.900 57 T HN 0.998 nan 8.240 nan 0.000 0.503 58 V N -2.081 117.850 119.914 0.028 0.000 3.565 58 V HA 0.542 4.665 4.120 0.004 0.000 0.260 58 V C 0.650 176.760 176.094 0.027 0.000 1.231 58 V CA -0.317 61.999 62.300 0.027 0.000 1.100 58 V CB -0.493 31.348 31.823 0.030 0.000 0.807 58 V HN 0.441 nan 8.190 nan 0.000 0.454 59 R N -0.866 119.651 120.500 0.028 0.000 2.692 59 R HA 0.573 4.915 4.340 0.004 0.000 0.269 59 R C -1.431 174.884 176.300 0.025 0.000 1.030 59 R CA -0.162 55.954 56.100 0.026 0.000 0.882 59 R CB 2.226 32.542 30.300 0.028 0.000 1.250 59 R HN 0.290 nan 8.270 nan 0.000 0.465 60 T N 1.017 115.585 114.554 0.024 0.000 2.829 60 T HA 0.375 4.727 4.350 0.004 0.000 0.280 60 T C -0.900 173.808 174.700 0.014 0.000 0.999 60 T CA -0.401 61.712 62.100 0.021 0.000 0.983 60 T CB 1.745 70.631 68.868 0.030 0.000 0.968 60 T HN 0.442 nan 8.240 nan 0.000 0.446 61 T N 2.598 117.150 114.554 -0.003 0.000 2.885 61 T HA 0.574 4.926 4.350 0.004 0.000 0.285 61 T C -1.271 173.398 174.700 -0.052 0.000 1.019 61 T CA -0.668 61.422 62.100 -0.017 0.000 1.010 61 T CB 0.948 69.800 68.868 -0.026 0.000 1.022 61 T HN 0.639 nan 8.240 nan 0.000 0.466 62 E N 2.182 122.351 120.200 -0.052 0.000 2.314 62 E HA 0.672 5.025 4.350 0.004 0.000 0.272 62 E C -1.362 175.175 176.600 -0.105 0.000 0.884 62 E CA -0.825 55.494 56.400 -0.135 0.000 0.753 62 E CB 2.843 32.551 29.700 0.013 0.000 1.213 62 E HN 0.486 nan 8.360 nan 0.000 0.432 63 I N 1.863 122.308 120.570 -0.208 0.000 2.913 63 I HA 0.368 4.540 4.170 0.004 0.000 0.302 63 I C -1.976 174.107 176.117 -0.058 0.000 1.246 63 I CA -0.356 60.922 61.300 -0.037 0.000 1.010 63 I CB 2.191 40.224 38.000 0.055 0.000 1.259 63 I HN 0.706 nan 8.210 nan 0.000 0.434 64 N N 4.976 123.707 118.700 0.052 0.000 2.357 64 N HA 0.865 5.607 4.740 0.004 0.000 0.284 64 N C -1.382 174.097 175.510 -0.051 0.000 1.236 64 N CA -0.548 52.493 53.050 -0.015 0.000 0.774 64 N CB 2.030 40.558 38.487 0.068 0.000 1.534 64 N HN 0.526 nan 8.380 nan 0.000 0.478 65 F N -2.556 117.241 119.950 -0.256 0.000 2.817 65 F HA 0.598 5.126 4.527 0.003 0.000 0.317 65 F C -1.620 174.053 175.800 -0.212 0.000 1.168 65 F CA -1.124 56.569 58.000 -0.512 0.000 0.911 65 F CB 1.435 39.545 39.000 -1.483 0.000 1.337 65 F HN 0.612 nan 8.300 nan 0.000 0.464 66 K N 1.665 122.100 120.400 0.059 0.000 2.397 66 K HA 0.675 4.997 4.320 0.004 0.000 0.253 66 K C -1.466 175.253 176.600 0.197 0.000 0.932 66 K CA -0.879 55.473 56.287 0.109 0.000 0.795 66 K CB 2.321 34.867 32.500 0.076 0.000 1.159 66 K HN 0.727 nan 8.250 nan 0.000 0.424 67 V N 3.317 123.332 119.914 0.169 0.000 2.617 67 V HA 0.123 4.246 4.120 0.004 0.000 0.304 67 V C 1.392 177.505 176.094 0.032 0.000 1.040 67 V CA 1.782 64.078 62.300 -0.007 0.000 1.149 67 V CB 0.586 32.259 31.823 -0.249 0.000 0.914 67 V HN 1.173 nan 8.190 nan 0.000 0.487 68 G N 3.857 112.655 108.800 -0.003 0.000 2.195 68 G HA2 -0.194 3.768 3.960 0.004 0.000 0.246 68 G HA3 -0.194 3.768 3.960 0.004 0.000 0.246 68 G C 0.000 174.934 174.900 0.057 0.000 0.984 68 G CA 0.145 45.262 45.100 0.029 0.000 0.633 68 G HN 0.679 nan 8.290 nan 0.000 0.525 69 E N 0.691 120.951 120.200 0.100 0.000 2.176 69 E HA 0.421 4.774 4.350 0.004 0.000 0.267 69 E C -0.117 176.599 176.600 0.193 0.000 0.893 69 E CA -0.669 55.803 56.400 0.120 0.000 0.761 69 E CB 1.767 31.540 29.700 0.121 0.000 1.133 69 E HN 0.416 nan 8.360 nan 0.000 0.409 70 E N 3.285 123.558 120.200 0.122 0.000 2.442 70 E HA 0.117 4.470 4.350 0.004 0.000 0.262 70 E C -0.980 175.754 176.600 0.224 0.000 1.004 70 E CA 0.073 56.530 56.400 0.094 0.000 0.928 70 E CB 0.399 30.099 29.700 -0.002 0.000 0.937 70 E HN 0.336 nan 8.360 nan 0.000 0.446 71 F N 0.652 120.593 119.950 -0.016 0.000 2.726 71 F HA 0.556 5.084 4.527 0.003 0.000 0.324 71 F C -1.028 174.773 175.800 0.001 0.000 1.140 71 F CA -1.268 56.742 58.000 0.018 0.000 0.964 71 F CB 1.054 40.095 39.000 0.069 0.000 1.399 71 F HN 0.386 nan 8.300 nan 0.000 0.491 72 E N 0.327 120.609 120.200 0.138 0.000 2.212 72 E HA 0.553 4.905 4.350 0.004 0.000 0.268 72 E C -1.273 175.398 176.600 0.118 0.000 0.902 72 E CA -0.456 55.939 56.400 -0.008 0.000 0.779 72 E CB 2.299 32.017 29.700 0.030 0.000 1.172 72 E HN 0.840 nan 8.360 nan 0.000 0.409 73 E N 2.553 122.758 120.200 0.008 0.000 2.368 73 E HA 0.326 4.678 4.350 0.004 0.000 0.257 73 E C -0.988 175.632 176.600 0.034 0.000 1.022 73 E CA -0.934 55.524 56.400 0.097 0.000 0.886 73 E CB 1.173 31.000 29.700 0.211 0.000 1.740 73 E HN 0.399 nan 8.360 nan 0.000 0.456 74 Q N 0.640 120.468 119.800 0.046 0.000 2.348 74 Q HA 0.365 4.708 4.340 0.004 0.000 0.271 74 Q C -0.557 175.462 176.000 0.032 0.000 1.067 74 Q CA -0.851 54.967 55.803 0.026 0.000 0.839 74 Q CB 2.236 30.989 28.738 0.026 0.000 1.354 74 Q HN 0.722 nan 8.270 nan 0.000 0.447 75 T N -2.493 112.075 114.554 0.023 0.000 2.680 75 T HA 0.029 4.381 4.350 0.004 0.000 0.314 75 T C 1.563 176.289 174.700 0.042 0.000 1.045 75 T CA -0.054 62.068 62.100 0.036 0.000 1.025 75 T CB 0.320 69.200 68.868 0.019 0.000 1.000 75 T HN 0.528 nan 8.240 nan 0.000 0.535 76 V N -0.466 119.482 119.914 0.057 0.000 2.392 76 V HA -0.145 3.977 4.120 0.004 0.000 0.249 76 V C 1.966 178.093 176.094 0.055 0.000 1.059 76 V CA 2.016 64.359 62.300 0.073 0.000 1.051 76 V CB -1.207 30.688 31.823 0.120 0.000 0.658 76 V HN 0.993 nan 8.190 nan 0.000 0.455 77 D N 0.284 120.700 120.400 0.028 0.000 2.328 77 D HA 0.209 4.851 4.640 0.004 0.000 0.226 77 D C 1.509 177.815 176.300 0.011 0.000 1.066 77 D CA 0.812 54.818 54.000 0.010 0.000 0.861 77 D CB 0.343 41.137 40.800 -0.010 0.000 0.912 77 D HN 1.017 nan 8.370 nan 0.000 0.521 78 G N 0.885 109.695 108.800 0.017 0.000 2.134 78 G HA2 -0.246 3.716 3.960 0.004 0.000 0.209 78 G HA3 -0.246 3.716 3.960 0.004 0.000 0.209 78 G C -0.008 174.897 174.900 0.008 0.000 0.993 78 G CA -0.484 44.624 45.100 0.014 0.000 0.669 78 G HN 0.368 nan 8.290 nan 0.000 0.519 79 R N 0.597 121.099 120.500 0.004 0.000 2.368 79 R HA 0.475 4.817 4.340 0.004 0.000 0.302 79 R C -2.552 173.745 176.300 -0.005 0.000 1.002 79 R CA -1.907 54.192 56.100 -0.002 0.000 0.929 79 R CB 1.128 31.423 30.300 -0.008 0.000 1.073 79 R HN 0.055 nan 8.270 nan 0.000 0.464 80 P HA -0.028 nan 4.420 nan 0.000 0.265 80 P C -0.679 176.601 177.300 -0.033 0.000 1.193 80 P CA -0.251 62.841 63.100 -0.014 0.000 0.765 80 P CB 0.480 32.174 31.700 -0.011 0.000 0.823 81 C N 1.741 121.009 119.300 -0.053 0.000 3.090 81 C HA 0.647 5.109 4.460 0.004 0.000 0.305 81 C C -0.916 173.985 174.990 -0.148 0.000 1.292 81 C CA -1.163 57.800 59.018 -0.092 0.000 1.482 81 C CB 1.796 29.478 27.740 -0.096 0.000 1.897 81 C HN 0.281 nan 8.230 nan 0.000 0.469 82 K N 1.885 122.181 120.400 -0.173 0.000 2.172 82 K HA 0.704 5.026 4.320 0.004 0.000 0.276 82 K C -0.232 176.148 176.600 -0.366 0.000 1.013 82 K CA 0.153 56.295 56.287 -0.241 0.000 0.913 82 K CB 1.763 34.164 32.500 -0.164 0.000 1.055 82 K HN 0.876 nan 8.250 nan 0.000 0.461 83 S N 1.614 116.933 115.700 -0.635 0.000 2.568 83 S HA 0.668 5.140 4.470 0.004 0.000 0.293 83 S C -1.342 172.831 174.600 -0.711 0.000 1.089 83 S CA -0.762 56.942 58.200 -0.827 0.000 0.945 83 S CB 1.583 63.950 63.200 -1.389 0.000 1.077 83 S HN 0.408 nan 8.310 nan 0.000 0.485 84 L N 2.613 123.558 121.223 -0.463 0.000 2.516 84 L HA 0.627 4.969 4.340 0.004 0.000 0.267 84 L C -1.528 175.170 176.870 -0.287 0.000 0.957 84 L CA -0.372 54.329 54.840 -0.232 0.000 0.860 84 L CB 1.527 43.482 42.059 -0.174 0.000 1.265 84 L HN 0.471 nan 8.230 nan 0.000 0.403 85 V N 4.941 124.723 119.914 -0.219 0.000 2.481 85 V HA 0.594 4.717 4.120 0.004 0.000 0.286 85 V C -0.085 175.808 176.094 -0.335 0.000 1.042 85 V CA -0.595 61.454 62.300 -0.418 0.000 0.928 85 V CB 1.643 33.155 31.823 -0.518 0.000 0.986 85 V HN 0.738 nan 8.190 nan 0.000 0.462 86 K N 2.805 122.991 120.400 -0.356 0.000 2.435 86 K HA 0.440 4.763 4.320 0.004 0.000 0.251 86 K C -1.496 174.957 176.600 -0.244 0.000 0.954 86 K CA -0.652 55.487 56.287 -0.247 0.000 0.820 86 K CB 2.302 34.731 32.500 -0.117 0.000 1.292 86 K HN 0.556 nan 8.250 nan 0.000 0.436 87 W N 2.290 123.581 121.300 -0.015 0.000 2.356 87 W HA 0.074 4.737 4.660 0.005 0.000 0.311 87 W C 1.360 177.883 176.519 0.006 0.000 1.328 87 W CA 0.081 57.433 57.345 0.011 0.000 1.251 87 W CB 0.562 30.053 29.460 0.052 0.000 1.280 87 W HN 0.783 nan 8.180 nan 0.000 0.524 88 E N 2.067 122.416 120.200 0.248 0.000 2.250 88 E HA -0.046 4.307 4.350 0.004 0.000 0.192 88 E C 0.643 177.342 176.600 0.165 0.000 0.986 88 E CA 0.970 57.460 56.400 0.149 0.000 0.849 88 E CB 0.409 30.164 29.700 0.092 0.000 0.797 88 E HN 0.384 nan 8.360 nan 0.000 0.482 89 S N -1.802 114.037 115.700 0.231 0.000 2.661 89 S HA 0.118 4.590 4.470 0.004 0.000 0.268 89 S C 0.574 175.259 174.600 0.142 0.000 1.162 89 S CA -0.638 57.655 58.200 0.156 0.000 0.817 89 S CB 0.985 64.254 63.200 0.115 0.000 1.141 89 S HN 0.091 nan 8.310 nan 0.000 0.477 90 E N 0.499 120.706 120.200 0.012 0.000 2.130 90 E HA -0.181 4.171 4.350 0.004 0.000 0.196 90 E C 0.539 177.135 176.600 -0.008 0.000 0.998 90 E CA 1.380 57.713 56.400 -0.113 0.000 0.806 90 E CB -0.187 29.464 29.700 -0.082 0.000 0.738 90 E HN 0.550 nan 8.360 nan 0.000 0.459 91 N N 0.049 118.837 118.700 0.146 0.000 2.204 91 N HA 0.052 4.795 4.740 0.004 0.000 0.219 91 N C -0.638 175.154 175.510 0.470 0.000 1.151 91 N CA 0.117 53.309 53.050 0.236 0.000 0.867 91 N CB 1.064 39.604 38.487 0.088 0.000 1.043 91 N HN -0.018 nan 8.380 nan 0.000 0.516 92 K N 1.560 122.280 120.400 0.534 0.000 2.553 92 K HA 0.296 4.618 4.320 0.004 0.000 0.250 92 K C -1.095 175.769 176.600 0.439 0.000 0.953 92 K CA -0.484 56.081 56.287 0.464 0.000 0.800 92 K CB 1.564 34.219 32.500 0.259 0.000 1.243 92 K HN -0.037 nan 8.250 nan 0.000 0.435 93 M N 2.103 121.825 119.600 0.203 0.000 2.508 93 M HA 0.623 5.105 4.480 0.004 0.000 0.327 93 M C -1.457 174.726 176.300 -0.195 0.000 1.160 93 M CA -0.857 54.353 55.300 -0.150 0.000 0.980 93 M CB 2.024 34.242 32.600 -0.636 0.000 1.693 93 M HN 0.169 nan 8.290 nan 0.000 0.452 94 V N 2.372 122.100 119.914 -0.311 0.000 2.638 94 V HA 0.447 4.569 4.120 0.004 0.000 0.306 94 V C -1.125 174.607 176.094 -0.603 0.000 1.052 94 V CA -0.691 61.390 62.300 -0.365 0.000 0.885 94 V CB 1.823 33.524 31.823 -0.204 0.000 0.999 94 V HN 1.087 nan 8.190 nan 0.000 0.424 95 C N 5.606 124.361 119.300 -0.909 0.000 2.298 95 C HA 0.689 5.151 4.460 0.004 0.000 0.323 95 C C 0.243 174.813 174.990 -0.700 0.000 1.284 95 C CA -0.561 57.812 59.018 -1.076 0.000 1.577 95 C CB -0.021 26.407 27.740 -2.186 0.000 2.249 95 C HN 1.047 nan 8.230 nan 0.000 0.497 96 E N 5.061 124.972 120.200 -0.482 0.000 2.266 96 E HA 0.577 4.929 4.350 0.004 0.000 0.277 96 E C -1.056 175.343 176.600 -0.336 0.000 1.018 96 E CA -0.460 55.739 56.400 -0.336 0.000 0.840 96 E CB 1.015 30.573 29.700 -0.236 0.000 1.082 96 E HN 0.750 nan 8.360 nan 0.000 0.395 97 Q N 1.639 121.287 119.800 -0.253 0.000 2.372 97 Q HA 0.417 4.759 4.340 0.004 0.000 0.273 97 Q C -1.175 174.731 176.000 -0.156 0.000 1.078 97 Q CA -0.945 54.725 55.803 -0.221 0.000 0.806 97 Q CB 2.653 31.289 28.738 -0.169 0.000 1.332 97 Q HN 0.419 nan 8.270 nan 0.000 0.435 98 K N 2.062 122.373 120.400 -0.148 0.000 2.426 98 K HA 0.428 4.751 4.320 0.004 0.000 0.254 98 K C -0.832 175.714 176.600 -0.091 0.000 0.936 98 K CA -0.595 55.628 56.287 -0.107 0.000 0.801 98 K CB 1.945 34.384 32.500 -0.102 0.000 1.139 98 K HN 0.406 nan 8.250 nan 0.000 0.424 99 L N 3.962 125.144 121.223 -0.068 0.000 2.514 99 L HA -0.020 4.322 4.340 0.004 0.000 0.280 99 L C 1.413 178.253 176.870 -0.050 0.000 1.223 99 L CA 0.106 54.914 54.840 -0.053 0.000 0.864 99 L CB 0.317 42.352 42.059 -0.040 0.000 1.118 99 L HN 0.642 nan 8.230 nan 0.000 0.494 100 L N 2.285 123.481 121.223 -0.044 0.000 2.179 100 L HA 0.006 4.349 4.340 0.004 0.000 0.208 100 L C 0.522 177.375 176.870 -0.028 0.000 1.096 100 L CA 1.186 56.004 54.840 -0.037 0.000 0.779 100 L CB -0.141 41.899 42.059 -0.032 0.000 0.922 100 L HN 0.578 nan 8.230 nan 0.000 0.443 101 K N -0.762 119.623 120.400 -0.025 0.000 2.468 101 K HA 0.546 4.868 4.320 0.004 0.000 0.252 101 K C -0.097 176.491 176.600 -0.020 0.000 0.932 101 K CA -0.066 56.209 56.287 -0.020 0.000 0.794 101 K CB 2.347 34.838 32.500 -0.015 0.000 1.241 101 K HN 0.067 nan 8.250 nan 0.000 0.428 102 G N 1.867 110.656 108.800 -0.019 0.000 2.642 102 G HA2 -0.192 3.770 3.960 0.004 0.000 0.231 102 G HA3 -0.192 3.770 3.960 0.004 0.000 0.231 102 G C -1.018 173.870 174.900 -0.021 0.000 1.338 102 G CA -0.583 44.506 45.100 -0.018 0.000 0.883 102 G HN 0.501 nan 8.290 nan 0.000 0.570 103 E N -0.226 119.962 120.200 -0.019 0.000 2.359 103 E HA 0.768 5.120 4.350 0.004 0.000 0.266 103 E C 0.435 177.022 176.600 -0.020 0.000 0.920 103 E CA 0.049 56.436 56.400 -0.021 0.000 0.788 103 E CB 1.726 31.415 29.700 -0.019 0.000 1.279 103 E HN 1.847 nan 8.360 nan 0.000 0.438 104 G N 0.683 109.470 108.800 -0.022 0.000 2.430 104 G HA2 0.431 4.393 3.960 0.004 0.000 0.300 104 G HA3 0.431 4.393 3.960 0.004 0.000 0.300 104 G C -2.851 172.036 174.900 -0.021 0.000 1.330 104 G CA -0.814 44.274 45.100 -0.020 0.000 0.813 104 G HN 0.358 nan 8.290 nan 0.000 0.487 105 P HA 0.238 nan 4.420 nan 0.000 0.272 105 P C -0.544 176.742 177.300 -0.022 0.000 1.223 105 P CA -0.243 62.846 63.100 -0.019 0.000 0.784 105 P CB 1.052 32.743 31.700 -0.015 0.000 0.923 106 K N 1.471 121.856 120.400 -0.025 0.000 2.412 106 K HA 0.198 4.520 4.320 0.004 0.000 0.284 106 K C -0.020 176.563 176.600 -0.027 0.000 1.046 106 K CA -0.078 56.190 56.287 -0.033 0.000 0.999 106 K CB 0.017 32.496 32.500 -0.035 0.000 0.941 106 K HN 0.607 nan 8.250 nan 0.000 0.474 107 T N 0.345 114.879 114.554 -0.033 0.000 2.912 107 T HA 0.613 4.966 4.350 0.004 0.000 0.288 107 T C -0.448 174.226 174.700 -0.043 0.000 1.030 107 T CA -0.822 61.269 62.100 -0.016 0.000 1.020 107 T CB 1.650 70.522 68.868 0.006 0.000 1.056 107 T HN 0.592 nan 8.240 nan 0.000 0.480 108 S N 1.030 116.720 115.700 -0.018 0.000 2.625 108 S HA 0.822 5.294 4.470 0.004 0.000 0.271 108 S C -1.718 172.914 174.600 0.054 0.000 1.161 108 S CA -1.140 57.012 58.200 -0.081 0.000 0.820 108 S CB 1.548 64.674 63.200 -0.123 0.000 1.137 108 S HN 1.294 nan 8.310 nan 0.000 0.470 109 W N -0.145 121.102 121.300 -0.090 0.000 3.118 109 W HA 0.732 5.394 4.660 0.003 0.000 0.328 109 W C -1.938 174.522 176.519 -0.098 0.000 1.239 109 W CA -0.931 56.367 57.345 -0.079 0.000 1.176 109 W CB 0.922 30.332 29.460 -0.083 0.000 1.433 109 W HN 0.701 nan 8.180 nan 0.000 0.562 110 T N 2.636 117.399 114.554 0.348 0.000 2.909 110 T HA 0.638 4.991 4.350 0.004 0.000 0.299 110 T C -0.885 174.005 174.700 0.318 0.000 1.073 110 T CA -0.656 61.577 62.100 0.222 0.000 0.999 110 T CB 2.170 71.091 68.868 0.089 0.000 1.098 110 T HN 0.346 nan 8.240 nan 0.000 0.477 111 L N 2.181 123.570 121.223 0.276 0.000 2.385 111 L HA 0.657 4.999 4.340 0.004 0.000 0.273 111 L C -0.306 176.775 176.870 0.352 0.000 0.990 111 L CA -0.678 54.306 54.840 0.241 0.000 0.821 111 L CB 2.146 44.300 42.059 0.159 0.000 1.279 111 L HN 0.623 nan 8.230 nan 0.000 0.412 112 E N 3.445 123.831 120.200 0.310 0.000 2.293 112 E HA 0.541 4.893 4.350 0.004 0.000 0.270 112 E C -1.710 174.960 176.600 0.116 0.000 0.879 112 E CA -0.690 55.882 56.400 0.286 0.000 0.756 112 E CB 2.298 32.098 29.700 0.166 0.000 1.208 112 E HN 0.492 nan 8.360 nan 0.000 0.428 113 L N 3.747 124.956 121.223 -0.024 0.000 2.282 113 L HA 0.385 4.727 4.340 0.004 0.000 0.288 113 L C 0.521 177.367 176.870 -0.040 0.000 1.033 113 L CA -0.505 54.231 54.840 -0.172 0.000 0.807 113 L CB 1.563 43.379 42.059 -0.405 0.000 1.209 113 L HN 0.702 nan 8.230 nan 0.000 0.423 114 T N -1.512 113.041 114.554 -0.003 0.000 2.862 114 T HA 0.134 4.486 4.350 0.004 0.000 0.276 114 T C 0.819 175.533 174.700 0.022 0.000 0.974 114 T CA -0.709 61.405 62.100 0.022 0.000 0.966 114 T CB 1.174 70.064 68.868 0.036 0.000 1.072 114 T HN 0.482 nan 8.240 nan 0.000 0.538 115 N N -0.111 118.604 118.700 0.024 0.000 2.494 115 N HA -0.047 4.695 4.740 0.004 0.000 0.182 115 N C 0.123 175.650 175.510 0.029 0.000 1.076 115 N CA 0.412 53.474 53.050 0.022 0.000 0.908 115 N CB -0.158 38.340 38.487 0.017 0.000 0.967 115 N HN 0.530 nan 8.380 nan 0.000 0.449 116 D N -0.377 120.046 120.400 0.038 0.000 2.336 116 D HA 0.176 4.818 4.640 0.004 0.000 0.228 116 D C 0.995 177.335 176.300 0.065 0.000 1.120 116 D CA 0.149 54.175 54.000 0.044 0.000 0.839 116 D CB -0.185 40.639 40.800 0.040 0.000 0.932 116 D HN 0.259 nan 8.370 nan 0.000 0.509 117 G N 1.092 109.941 108.800 0.081 0.000 2.143 117 G HA2 -0.293 3.670 3.960 0.004 0.000 0.248 117 G HA3 -0.293 3.670 3.960 0.004 0.000 0.248 117 G C 0.078 175.121 174.900 0.239 0.000 0.991 117 G CA -0.131 45.050 45.100 0.135 0.000 0.689 117 G HN 0.376 nan 8.290 nan 0.000 0.522 118 E N -0.976 119.329 120.200 0.175 0.000 2.248 118 E HA 0.634 4.986 4.350 0.004 0.000 0.272 118 E C -0.405 176.235 176.600 0.067 0.000 1.008 118 E CA -0.974 55.538 56.400 0.187 0.000 0.856 118 E CB 1.908 31.674 29.700 0.110 0.000 1.120 118 E HN 0.196 nan 8.360 nan 0.000 0.397 119 L N 3.290 124.472 121.223 -0.069 0.000 2.305 119 L HA 0.427 4.770 4.340 0.004 0.000 0.284 119 L C -1.306 175.546 176.870 -0.031 0.000 1.013 119 L CA -0.131 54.506 54.840 -0.338 0.000 0.819 119 L CB 0.798 42.154 42.059 -1.171 0.000 1.227 119 L HN 0.443 nan 8.230 nan 0.000 0.417 120 I N 4.363 124.942 120.570 0.015 0.000 2.339 120 I HA 0.328 4.500 4.170 0.004 0.000 0.290 120 I C -0.827 175.348 176.117 0.097 0.000 0.994 120 I CA -0.553 60.793 61.300 0.077 0.000 1.191 120 I CB 1.571 39.611 38.000 0.067 0.000 1.343 120 I HN 0.539 nan 8.210 nan 0.000 0.458 121 D N 5.268 125.746 120.400 0.130 0.000 2.349 121 D HA 0.327 4.969 4.640 0.004 0.000 0.232 121 D C -0.833 175.535 176.300 0.112 0.000 1.071 121 D CA -0.101 53.967 54.000 0.113 0.000 0.832 121 D CB 1.402 42.286 40.800 0.140 0.000 1.086 121 D HN 0.370 nan 8.370 nan 0.000 0.504 122 T N 4.548 119.179 114.554 0.129 0.000 2.779 122 T HA 0.472 4.824 4.350 0.004 0.000 0.280 122 T C 0.135 174.923 174.700 0.147 0.000 0.987 122 T CA -0.613 61.556 62.100 0.114 0.000 0.966 122 T CB 0.933 69.857 68.868 0.093 0.000 0.933 122 T HN 0.332 nan 8.240 nan 0.000 0.442 123 M N 2.512 122.191 119.600 0.132 0.000 2.321 123 M HA 0.460 4.942 4.480 0.004 0.000 0.315 123 M C -0.523 175.842 176.300 0.108 0.000 1.052 123 M CA -0.575 54.816 55.300 0.151 0.000 0.936 123 M CB 2.354 35.049 32.600 0.158 0.000 1.639 123 M HN 0.516 nan 8.290 nan 0.000 0.433 124 T N 1.741 116.347 114.554 0.087 0.000 2.908 124 T HA 0.843 5.195 4.350 0.004 0.000 0.290 124 T C -1.140 173.583 174.700 0.038 0.000 1.034 124 T CA -0.784 61.347 62.100 0.051 0.000 1.010 124 T CB 1.893 70.778 68.868 0.029 0.000 1.068 124 T HN 0.694 nan 8.240 nan 0.000 0.481 125 A N 2.573 125.407 122.820 0.023 0.000 2.446 125 A HA 0.650 4.972 4.320 0.004 0.000 0.282 125 A C 0.087 177.671 177.584 -0.000 0.000 1.102 125 A CA -0.612 51.431 52.037 0.009 0.000 0.737 125 A CB 0.395 19.399 19.000 0.007 0.000 1.212 125 A HN 0.792 nan 8.150 nan 0.000 0.434 126 D N 1.128 121.524 120.400 -0.007 0.000 3.927 126 D HA -0.209 4.433 4.640 0.004 0.000 0.142 126 D C 0.232 176.529 176.300 -0.005 0.000 0.830 126 D CA 2.120 56.114 54.000 -0.009 0.000 1.091 126 D CB -0.377 40.417 40.800 -0.011 0.000 0.495 126 D HN 0.653 nan 8.370 nan 0.000 0.489 127 D N 0.347 120.745 120.400 -0.004 0.000 2.349 127 D HA 0.123 4.765 4.640 0.004 0.000 0.214 127 D C 0.161 176.464 176.300 0.005 0.000 1.063 127 D CA 0.131 54.130 54.000 -0.001 0.000 0.847 127 D CB 0.599 41.398 40.800 -0.002 0.000 0.933 127 D HN -0.007 nan 8.370 nan 0.000 0.513 128 V N 1.886 121.804 119.914 0.006 0.000 2.488 128 V HA 0.109 4.231 4.120 0.004 0.000 0.277 128 V C 0.381 176.489 176.094 0.024 0.000 1.046 128 V CA -0.260 62.047 62.300 0.012 0.000 0.986 128 V CB 1.785 33.612 31.823 0.007 0.000 0.989 128 V HN -0.184 nan 8.190 nan 0.000 0.475 129 V N 5.017 124.950 119.914 0.031 0.000 2.409 129 V HA 0.328 4.450 4.120 0.004 0.000 0.291 129 V C -0.070 176.058 176.094 0.057 0.000 1.020 129 V CA -0.534 61.792 62.300 0.043 0.000 0.848 129 V CB 1.599 33.443 31.823 0.035 0.000 0.990 129 V HN 1.021 nan 8.190 nan 0.000 0.430 130 C N 4.884 124.232 119.300 0.081 0.000 2.319 130 C HA 0.810 5.273 4.460 0.004 0.000 0.335 130 C C 0.432 175.475 174.990 0.087 0.000 1.274 130 C CA 0.124 59.206 59.018 0.106 0.000 1.806 130 C CB 0.376 28.224 27.740 0.180 0.000 2.329 130 C HN 0.944 nan 8.230 nan 0.000 0.524 131 T N 5.913 120.504 114.554 0.062 0.000 2.824 131 T HA 0.469 4.821 4.350 0.004 0.000 0.282 131 T C -0.888 173.813 174.700 0.002 0.000 0.993 131 T CA -0.478 61.648 62.100 0.042 0.000 0.967 131 T CB 1.126 70.013 68.868 0.032 0.000 0.960 131 T HN 0.737 nan 8.240 nan 0.000 0.441 132 K N 1.848 122.242 120.400 -0.009 0.000 2.316 132 K HA 0.764 5.086 4.320 0.004 0.000 0.251 132 K C -1.222 175.307 176.600 -0.119 0.000 0.934 132 K CA -0.911 55.293 56.287 -0.139 0.000 0.802 132 K CB 2.499 34.904 32.500 -0.158 0.000 1.171 132 K HN 0.275 nan 8.250 nan 0.000 0.426 133 V N 3.528 123.266 119.914 -0.293 0.000 2.540 133 V HA 0.524 4.647 4.120 0.004 0.000 0.302 133 V C -1.029 174.875 176.094 -0.316 0.000 1.035 133 V CA -0.801 61.410 62.300 -0.148 0.000 0.873 133 V CB 0.838 32.620 31.823 -0.068 0.000 0.992 133 V HN 0.564 nan 8.190 nan 0.000 0.428 134 F N 3.135 123.097 119.950 0.019 0.000 2.579 134 F HA 0.853 5.382 4.527 0.004 0.000 0.324 134 F C 0.127 176.104 175.800 0.295 0.000 1.058 134 F CA -0.914 57.168 58.000 0.136 0.000 0.944 134 F CB 2.170 41.259 39.000 0.148 0.000 1.245 134 F HN 0.424 nan 8.300 nan 0.000 0.477 135 V N -1.089 119.156 119.914 0.553 0.000 3.074 135 V HA 0.663 4.785 4.120 0.004 0.000 0.314 135 V C -0.438 175.856 176.094 0.333 0.000 1.117 135 V CA -1.433 61.162 62.300 0.491 0.000 1.014 135 V CB 1.887 33.842 31.823 0.220 0.000 1.057 135 V HN 0.717 nan 8.190 nan 0.000 0.438 136 R N 1.246 121.697 120.500 -0.081 0.000 2.491 136 R HA 0.310 4.652 4.340 0.004 0.000 0.283 136 R C 0.261 176.463 176.300 -0.163 0.000 1.072 136 R CA -0.188 55.659 56.100 -0.422 0.000 1.048 136 R CB 0.738 30.688 30.300 -0.583 0.000 0.983 136 R HN 0.822 nan 8.270 nan 0.000 0.450 137 E N 0.000 120.106 120.200 -0.156 0.000 2.725 137 E HA 0.000 4.352 4.350 0.004 0.000 0.291 137 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 137 E CB 0.000 29.666 29.700 -0.057 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440