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 2jf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIDKSAFVHP TAIVEEGASI GANAHIGPFC IVGPHVEIGE GTVLKSHVVV DATA SEQUENCE NGHTKIGRDN EIYQFASIGE VNQDLKYAGE PTRVEIGDRN RIRESVTIHR DATA SEQUENCE GTVQGGGLTK VGSDNLLMIN AHIAHDCTVG NRCILANNAT LAGHVSVDDF DATA SEQUENCE AIIGGMTAVH QFCIIGAHVM VGGCSGVAQD VPPYVIAQGN HATPFGVNIE DATA SEQUENCE GLKRRGFSRE AITAIRNAYK LIYRSGKTLD EVKPEIAELA ETYPEVKAFT DATA SEQUENCE DFFARSTRGL IR 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N 3.751 124.303 120.570 -0.030 0.000 2.342 2 I HA 0.292 4.467 4.170 0.007 0.000 0.291 2 I C 0.269 176.369 176.117 -0.027 0.000 1.010 2 I CA -0.529 60.750 61.300 -0.034 0.000 1.308 2 I CB 1.013 38.982 38.000 -0.052 0.000 1.400 2 I HN 0.609 nan 8.210 nan 0.000 0.488 3 D N 5.894 126.283 120.400 -0.019 0.000 2.423 3 D HA -0.036 4.608 4.640 0.007 0.000 0.238 3 D C 0.841 177.132 176.300 -0.015 0.000 1.142 3 D CA -0.049 53.944 54.000 -0.012 0.000 0.884 3 D CB 1.140 41.937 40.800 -0.004 0.000 1.199 3 D HN 0.609 nan 8.370 nan 0.000 0.438 4 K N 0.175 120.569 120.400 -0.011 0.000 2.555 4 K HA -0.030 4.294 4.320 0.007 0.000 0.193 4 K C 1.181 177.781 176.600 0.000 0.000 1.032 4 K CA 0.524 56.804 56.287 -0.011 0.000 1.004 4 K CB 0.061 32.555 32.500 -0.010 0.000 0.804 4 K HN 0.191 nan 8.250 nan 0.000 0.496 5 S N -0.734 114.970 115.700 0.007 0.000 2.559 5 S HA 0.376 4.850 4.470 0.007 0.000 0.226 5 S C 0.624 175.247 174.600 0.039 0.000 1.000 5 S CA -0.539 57.674 58.200 0.022 0.000 0.948 5 S CB 0.441 63.652 63.200 0.019 0.000 0.870 5 S HN 0.320 nan 8.310 nan 0.000 0.497 6 A N 1.695 124.531 122.820 0.026 0.000 2.316 6 A HA 0.678 5.003 4.320 0.007 0.000 0.284 6 A C -0.785 176.826 177.584 0.045 0.000 1.115 6 A CA -0.526 51.533 52.037 0.035 0.000 0.812 6 A CB 0.143 19.144 19.000 0.002 0.000 1.064 6 A HN 0.526 nan 8.150 nan 0.000 0.489 7 F N 3.006 122.882 119.950 -0.123 0.000 2.385 7 F HA 0.520 5.052 4.527 0.007 0.000 0.360 7 F C -0.507 175.143 175.800 -0.249 0.000 1.122 7 F CA -0.460 57.415 58.000 -0.208 0.000 1.090 7 F CB 1.237 40.049 39.000 -0.313 0.000 1.150 7 F HN 0.235 nan 8.300 nan 0.000 0.472 8 V N 6.628 126.098 119.914 -0.741 0.000 2.313 8 V HA 0.136 4.260 4.120 0.007 0.000 0.278 8 V C 0.176 175.720 176.094 -0.918 0.000 1.017 8 V CA -0.795 61.134 62.300 -0.618 0.000 0.823 8 V CB 0.634 32.251 31.823 -0.344 0.000 1.010 8 V HN 0.652 nan 8.190 nan 0.000 0.443 9 H N 8.722 127.269 119.070 -0.872 0.000 2.964 9 H HA 0.081 4.642 4.556 0.007 0.000 0.328 9 H C -1.395 173.689 175.328 -0.408 0.000 1.030 9 H CA -1.060 54.617 56.048 -0.620 0.000 1.445 9 H CB 1.949 31.563 29.762 -0.247 0.000 1.449 9 H HN 0.383 nan 8.280 nan 0.000 0.581 10 P HA -0.150 nan 4.420 nan 0.000 0.220 10 P C 1.165 178.369 177.300 -0.160 0.000 1.144 10 P CA 1.609 64.511 63.100 -0.329 0.000 0.800 10 P CB 0.037 31.533 31.700 -0.341 0.000 0.772 11 T N -3.747 110.784 114.554 -0.038 0.000 3.067 11 T HA 0.340 4.694 4.350 0.007 0.000 0.257 11 T C 1.084 175.728 174.700 -0.094 0.000 1.105 11 T CA 0.065 62.127 62.100 -0.065 0.000 1.104 11 T CB -0.463 68.263 68.868 -0.237 0.000 0.925 11 T HN 0.077 nan 8.240 nan 0.000 0.498 12 A N 1.440 124.197 122.820 -0.105 0.000 2.425 12 A HA 0.628 4.952 4.320 0.007 0.000 0.249 12 A C -0.048 177.491 177.584 -0.076 0.000 1.084 12 A CA -0.595 51.381 52.037 -0.101 0.000 0.781 12 A CB -0.178 18.750 19.000 -0.119 0.000 1.019 12 A HN 0.580 nan 8.150 nan 0.000 0.490 13 I N 2.464 123.005 120.570 -0.047 0.000 2.330 13 I HA 0.337 4.511 4.170 0.007 0.000 0.289 13 I C -0.808 175.281 176.117 -0.047 0.000 1.001 13 I CA -0.499 60.776 61.300 -0.041 0.000 1.193 13 I CB 1.682 39.673 38.000 -0.015 0.000 1.345 13 I HN 0.247 nan 8.210 nan 0.000 0.461 14 V N 6.168 126.046 119.914 -0.061 0.000 2.378 14 V HA 0.295 4.419 4.120 0.007 0.000 0.288 14 V C 0.174 176.232 176.094 -0.061 0.000 1.016 14 V CA -0.852 61.411 62.300 -0.061 0.000 0.840 14 V CB 1.404 33.183 31.823 -0.073 0.000 0.994 14 V HN 0.597 nan 8.190 nan 0.000 0.431 15 E N 2.646 122.809 120.200 -0.062 0.000 2.392 15 E HA 0.182 4.537 4.350 0.007 0.000 0.259 15 E C -0.082 176.470 176.600 -0.079 0.000 1.108 15 E CA -0.351 56.006 56.400 -0.071 0.000 0.916 15 E CB 1.308 30.957 29.700 -0.085 0.000 0.989 15 E HN 0.732 nan 8.360 nan 0.000 0.432 16 E N -0.567 119.586 120.200 -0.079 0.000 2.316 16 E HA 0.294 4.648 4.350 0.007 0.000 0.275 16 E C 0.603 177.147 176.600 -0.092 0.000 1.029 16 E CA 0.681 57.038 56.400 -0.073 0.000 0.871 16 E CB 0.167 29.832 29.700 -0.058 0.000 1.022 16 E HN 0.656 nan 8.360 nan 0.000 0.418 17 G N 2.852 111.608 108.800 -0.073 0.000 2.352 17 G HA2 -0.233 3.732 3.960 0.007 0.000 0.204 17 G HA3 -0.233 3.732 3.960 0.007 0.000 0.204 17 G C 0.206 175.075 174.900 -0.053 0.000 1.004 17 G CA -0.236 44.822 45.100 -0.070 0.000 0.648 17 G HN 0.849 nan 8.290 nan 0.000 0.491 18 A N 1.303 124.085 122.820 -0.063 0.000 2.484 18 A HA 0.578 4.902 4.320 0.007 0.000 0.268 18 A C 0.912 178.480 177.584 -0.026 0.000 1.114 18 A CA 1.114 53.127 52.037 -0.041 0.000 0.780 18 A CB -0.067 18.903 19.000 -0.050 0.000 1.061 18 A HN 1.831 nan 8.150 nan 0.000 0.505 19 S N 3.349 119.044 115.700 -0.008 0.000 2.411 19 S HA 0.601 5.075 4.470 0.007 0.000 0.294 19 S C -0.338 174.258 174.600 -0.005 0.000 1.115 19 S CA -0.457 57.740 58.200 -0.005 0.000 1.071 19 S CB 0.103 63.307 63.200 0.007 0.000 0.967 19 S HN 0.472 nan 8.310 nan 0.000 0.488 20 I N 3.481 124.043 120.570 -0.013 0.000 2.336 20 I HA 0.475 4.649 4.170 0.007 0.000 0.292 20 I C 1.172 177.285 176.117 -0.006 0.000 0.991 20 I CA -0.633 60.660 61.300 -0.012 0.000 1.227 20 I CB 1.495 39.481 38.000 -0.025 0.000 1.366 20 I HN 0.829 nan 8.210 nan 0.000 0.466 21 G N 3.873 112.673 108.800 0.001 0.000 2.621 21 G HA2 0.546 4.510 3.960 0.007 0.000 0.271 21 G HA3 0.546 4.510 3.960 0.007 0.000 0.271 21 G C -0.177 174.727 174.900 0.008 0.000 1.236 21 G CA -0.529 44.574 45.100 0.005 0.000 0.958 21 G HN 0.771 nan 8.290 nan 0.000 0.512 22 A N -0.126 122.699 122.820 0.009 0.000 2.477 22 A HA 0.389 4.714 4.320 0.007 0.000 0.246 22 A C 1.018 178.615 177.584 0.022 0.000 1.078 22 A CA 0.171 52.215 52.037 0.013 0.000 0.770 22 A CB -0.135 18.871 19.000 0.011 0.000 1.011 22 A HN 0.967 nan 8.150 nan 0.000 0.494 23 N N -1.434 117.284 118.700 0.031 0.000 2.714 23 N HA -0.191 4.553 4.740 0.007 0.000 0.250 23 N C 0.140 175.688 175.510 0.063 0.000 1.117 23 N CA 1.177 54.254 53.050 0.046 0.000 0.719 23 N CB -1.537 36.970 38.487 0.032 0.000 1.081 23 N HN 1.152 nan 8.380 nan 0.000 0.557 24 A N -0.207 122.649 122.820 0.060 0.000 2.302 24 A HA 0.504 4.828 4.320 0.007 0.000 0.285 24 A C -0.082 177.575 177.584 0.122 0.000 1.105 24 A CA -0.166 51.915 52.037 0.073 0.000 0.816 24 A CB 0.565 19.588 19.000 0.038 0.000 1.067 24 A HN 0.394 nan 8.150 nan 0.000 0.489 25 H N 1.404 120.503 119.070 0.048 0.000 2.587 25 H HA 0.486 5.046 4.556 0.007 0.000 0.325 25 H C -0.957 174.409 175.328 0.064 0.000 1.012 25 H CA -0.551 55.557 56.048 0.099 0.000 1.213 25 H CB 0.664 30.453 29.762 0.045 0.000 1.431 25 H HN 0.390 nan 8.280 nan 0.000 0.492 26 I N 5.399 125.956 120.570 -0.022 0.000 2.347 26 I HA 0.247 4.422 4.170 0.007 0.000 0.283 26 I C 1.249 177.359 176.117 -0.012 0.000 1.058 26 I CA -0.183 61.104 61.300 -0.022 0.000 1.202 26 I CB 0.479 38.428 38.000 -0.086 0.000 1.386 26 I HN 0.722 nan 8.210 nan 0.000 0.475 27 G N 8.114 116.966 108.800 0.086 0.000 2.684 27 G HA2 0.327 4.291 3.960 0.007 0.000 0.255 27 G HA3 0.327 4.291 3.960 0.007 0.000 0.255 27 G C -2.473 172.300 174.900 -0.213 0.000 1.219 27 G CA -0.687 44.435 45.100 0.036 0.000 0.901 27 G HN 0.366 nan 8.290 nan 0.000 0.548 28 P HA 0.064 nan 4.420 nan 0.000 0.266 28 P C -0.378 176.478 177.300 -0.740 0.000 1.195 28 P CA 0.180 62.691 63.100 -0.982 0.000 0.768 28 P CB 0.136 30.962 31.700 -1.458 0.000 0.838 29 F N -1.849 117.947 119.950 -0.258 0.000 3.057 29 F HA -0.223 4.308 4.527 0.007 0.000 0.287 29 F C 0.539 176.227 175.800 -0.187 0.000 0.834 29 F CA -0.073 57.775 58.000 -0.254 0.000 1.147 29 F CB -2.802 35.924 39.000 -0.457 0.000 1.245 29 F HN 0.208 nan 8.300 nan 0.000 0.509 30 C N 1.602 120.867 119.300 -0.058 0.000 2.401 30 C HA 0.743 5.208 4.460 0.007 0.000 0.365 30 C C 0.939 175.926 174.990 -0.005 0.000 1.250 30 C CA -0.752 58.252 59.018 -0.023 0.000 2.131 30 C CB 0.777 28.489 27.740 -0.046 0.000 2.445 30 C HN 0.294 nan 8.230 nan 0.000 0.550 31 I N 2.921 123.499 120.570 0.015 0.000 2.410 31 I HA 0.380 4.554 4.170 0.007 0.000 0.286 31 I C -0.689 175.429 176.117 0.002 0.000 1.009 31 I CA -0.155 61.152 61.300 0.011 0.000 1.111 31 I CB 1.294 39.312 38.000 0.030 0.000 1.262 31 I HN 0.271 nan 8.210 nan 0.000 0.443 32 V N 5.736 125.641 119.914 -0.015 0.000 2.350 32 V HA 0.481 4.605 4.120 0.007 0.000 0.285 32 V C 0.804 176.880 176.094 -0.031 0.000 1.014 32 V CA -0.599 61.689 62.300 -0.019 0.000 0.831 32 V CB 1.347 33.154 31.823 -0.027 0.000 1.000 32 V HN 0.867 nan 8.190 nan 0.000 0.433 33 G N 5.528 114.311 108.800 -0.028 0.000 2.667 33 G HA2 0.310 4.274 3.960 0.007 0.000 0.250 33 G HA3 0.310 4.274 3.960 0.007 0.000 0.250 33 G C -1.054 173.789 174.900 -0.095 0.000 1.212 33 G CA -0.732 44.336 45.100 -0.053 0.000 0.874 33 G HN 0.569 nan 8.290 nan 0.000 0.561 34 P HA -0.034 nan 4.420 nan 0.000 0.229 34 P C 0.421 177.513 177.300 -0.346 0.000 1.160 34 P CA 1.183 64.114 63.100 -0.282 0.000 0.777 34 P CB 0.144 31.606 31.700 -0.396 0.000 0.814 35 H N -1.540 117.477 119.070 -0.089 0.000 2.542 35 H HA 0.221 4.781 4.556 0.007 0.000 0.283 35 H C 0.259 175.565 175.328 -0.036 0.000 1.059 35 H CA -0.541 55.456 56.048 -0.086 0.000 1.162 35 H CB 0.318 29.893 29.762 -0.311 0.000 1.539 35 H HN -0.116 nan 8.280 nan 0.000 0.543 36 V N 1.528 121.466 119.914 0.039 0.000 2.567 36 V HA 0.129 4.254 4.120 0.007 0.000 0.289 36 V C 0.216 176.329 176.094 0.032 0.000 1.049 36 V CA -0.446 61.875 62.300 0.035 0.000 0.969 36 V CB 1.764 33.593 31.823 0.010 0.000 0.995 36 V HN 0.361 nan 8.190 nan 0.000 0.471 37 E N 4.378 124.600 120.200 0.036 0.000 2.191 37 E HA 0.574 4.929 4.350 0.007 0.000 0.263 37 E C -1.311 175.300 176.600 0.019 0.000 0.881 37 E CA -0.458 55.958 56.400 0.027 0.000 0.757 37 E CB 2.463 32.185 29.700 0.036 0.000 1.147 37 E HN 0.512 nan 8.360 nan 0.000 0.414 38 I N 2.174 122.750 120.570 0.011 0.000 2.406 38 I HA 0.349 4.523 4.170 0.007 0.000 0.290 38 I C 0.702 176.825 176.117 0.009 0.000 0.999 38 I CA -0.582 60.723 61.300 0.009 0.000 1.124 38 I CB 1.848 39.850 38.000 0.005 0.000 1.289 38 I HN 0.535 nan 8.210 nan 0.000 0.441 39 G N 4.278 113.084 108.800 0.010 0.000 2.535 39 G HA2 0.296 4.260 3.960 0.007 0.000 0.282 39 G HA3 0.296 4.260 3.960 0.007 0.000 0.282 39 G C -0.340 174.566 174.900 0.011 0.000 1.350 39 G CA -0.513 44.593 45.100 0.009 0.000 1.039 39 G HN 0.614 nan 8.290 nan 0.000 0.509 40 E N -0.482 119.724 120.200 0.010 0.000 2.415 40 E HA 0.316 4.671 4.350 0.007 0.000 0.263 40 E C 1.210 177.818 176.600 0.014 0.000 0.995 40 E CA 0.952 57.359 56.400 0.012 0.000 0.915 40 E CB 0.599 30.305 29.700 0.010 0.000 0.951 40 E HN 0.888 nan 8.360 nan 0.000 0.449 41 G N 3.378 112.190 108.800 0.020 0.000 2.196 41 G HA2 -0.316 3.649 3.960 0.007 0.000 0.268 41 G HA3 -0.316 3.649 3.960 0.007 0.000 0.268 41 G C 0.452 175.362 174.900 0.017 0.000 0.975 41 G CA 0.625 45.737 45.100 0.020 0.000 0.648 41 G HN 0.528 nan 8.290 nan 0.000 0.538 42 T N 0.746 115.311 114.554 0.019 0.000 2.834 42 T HA 0.445 4.799 4.350 0.007 0.000 0.298 42 T C 0.414 175.130 174.700 0.025 0.000 0.966 42 T CA 0.086 62.193 62.100 0.012 0.000 1.141 42 T CB 2.021 70.895 68.868 0.010 0.000 0.905 42 T HN 0.405 nan 8.240 nan 0.000 0.535 43 V N 5.313 125.224 119.914 -0.005 0.000 2.417 43 V HA 0.370 4.494 4.120 0.007 0.000 0.291 43 V C -0.380 175.687 176.094 -0.045 0.000 1.024 43 V CA -0.855 61.440 62.300 -0.009 0.000 0.861 43 V CB 1.417 33.178 31.823 -0.103 0.000 0.985 43 V HN 0.611 nan 8.190 nan 0.000 0.436 44 L N 6.388 127.614 121.223 0.006 0.000 2.283 44 L HA 0.458 4.803 4.340 0.007 0.000 0.281 44 L C 1.411 178.261 176.870 -0.034 0.000 1.033 44 L CA 0.075 54.899 54.840 -0.027 0.000 0.848 44 L CB 1.079 43.138 42.059 -0.001 0.000 1.226 44 L HN 0.478 nan 8.230 nan 0.000 0.429 45 K N 1.305 121.619 120.400 -0.142 0.000 1.987 45 K HA -0.050 4.274 4.320 0.007 0.000 0.216 45 K C 0.582 177.135 176.600 -0.079 0.000 1.051 45 K CA 1.407 57.596 56.287 -0.164 0.000 0.942 45 K CB -0.048 32.280 32.500 -0.286 0.000 0.722 45 K HN 0.761 nan 8.250 nan 0.000 0.444 46 S N -2.685 112.970 115.700 -0.075 0.000 2.633 46 S HA 0.247 4.721 4.470 0.007 0.000 0.271 46 S C -0.890 173.689 174.600 -0.034 0.000 1.112 46 S CA -0.619 57.539 58.200 -0.070 0.000 0.828 46 S CB 0.732 63.934 63.200 0.002 0.000 1.086 46 S HN 0.443 nan 8.310 nan 0.000 0.461 47 H N -1.664 117.386 119.070 -0.033 0.000 2.713 47 H HA -0.094 4.467 4.556 0.007 0.000 0.311 47 H C -0.239 175.063 175.328 -0.043 0.000 1.175 47 H CA 0.870 56.896 56.048 -0.038 0.000 1.143 47 H CB -2.126 27.488 29.762 -0.247 0.000 1.434 47 H HN 0.673 nan 8.280 nan 0.000 0.418 48 V N 0.532 120.475 119.914 0.047 0.000 2.435 48 V HA 0.404 4.528 4.120 0.007 0.000 0.290 48 V C 0.532 176.661 176.094 0.059 0.000 1.030 48 V CA -0.817 61.512 62.300 0.048 0.000 0.881 48 V CB 2.186 34.018 31.823 0.015 0.000 0.983 48 V HN 0.113 nan 8.190 nan 0.000 0.445 49 V N 5.533 125.492 119.914 0.075 0.000 2.334 49 V HA 0.429 4.553 4.120 0.007 0.000 0.281 49 V C -0.280 175.847 176.094 0.054 0.000 1.016 49 V CA -0.441 61.900 62.300 0.067 0.000 0.832 49 V CB 1.605 33.479 31.823 0.085 0.000 0.999 49 V HN 0.630 nan 8.190 nan 0.000 0.439 50 V N 5.830 125.766 119.914 0.036 0.000 2.376 50 V HA 0.593 4.717 4.120 0.007 0.000 0.287 50 V C -0.276 175.832 176.094 0.023 0.000 1.015 50 V CA -0.587 61.731 62.300 0.030 0.000 0.834 50 V CB 1.413 33.248 31.823 0.021 0.000 1.001 50 V HN 1.066 nan 8.190 nan 0.000 0.428 51 N N 3.127 121.843 118.700 0.028 0.000 0.000 51 N HA 0.899 5.643 4.740 0.007 0.000 0.000 51 N C 0.059 175.579 175.510 0.016 0.000 0.000 51 N CA 0.064 53.124 53.050 0.017 0.000 0.000 51 N CB 1.459 39.959 38.487 0.020 0.000 0.000 51 N HN 1.082 nan 8.380 nan 0.000 0.000 52 G N -1.668 107.129 108.800 -0.005 0.000 2.796 52 G HA2 -0.175 3.789 3.960 0.007 0.000 0.226 52 G HA3 -0.175 3.789 3.960 0.007 0.000 0.226 52 G C -1.124 173.729 174.900 -0.078 0.000 1.381 52 G CA -0.485 44.591 45.100 -0.039 0.000 0.867 52 G HN 0.933 nan 8.290 nan 0.000 0.552 53 H N 1.121 120.228 119.070 0.061 0.000 3.224 53 H HA 0.370 4.931 4.556 0.007 0.000 0.265 53 H C 0.138 175.489 175.328 0.038 0.000 1.461 53 H CA 1.070 57.144 56.048 0.042 0.000 1.509 53 H CB -0.493 29.252 29.762 -0.027 0.000 1.686 53 H HN 0.442 nan 8.280 nan 0.000 0.514 54 T N 3.931 118.552 114.554 0.112 0.000 2.809 54 T HA 0.154 4.508 4.350 0.007 0.000 0.284 54 T C 0.320 175.056 174.700 0.061 0.000 0.992 54 T CA -0.900 61.243 62.100 0.072 0.000 0.957 54 T CB 2.096 70.993 68.868 0.048 0.000 0.942 54 T HN 0.310 nan 8.240 nan 0.000 0.439 55 K N 4.212 124.641 120.400 0.049 0.000 2.265 55 K HA 0.537 4.862 4.320 0.007 0.000 0.267 55 K C -1.116 175.498 176.600 0.023 0.000 0.994 55 K CA -0.562 55.748 56.287 0.037 0.000 0.860 55 K CB 0.780 33.302 32.500 0.035 0.000 1.099 55 K HN 0.624 nan 8.250 nan 0.000 0.448 56 I N 2.991 123.572 120.570 0.019 0.000 2.465 56 I HA 0.270 4.444 4.170 0.007 0.000 0.291 56 I C 1.033 177.155 176.117 0.009 0.000 1.014 56 I CA -0.749 60.558 61.300 0.011 0.000 1.093 56 I CB 2.062 40.068 38.000 0.011 0.000 1.267 56 I HN 0.686 nan 8.210 nan 0.000 0.431 57 G N 5.964 114.767 108.800 0.004 0.000 2.580 57 G HA2 0.378 4.342 3.960 0.007 0.000 0.225 57 G HA3 0.378 4.342 3.960 0.007 0.000 0.225 57 G C -0.028 174.874 174.900 0.003 0.000 1.521 57 G CA -0.498 44.604 45.100 0.003 0.000 1.068 57 G HN 0.535 nan 8.290 nan 0.000 0.564 58 R N -0.561 119.939 120.500 0.002 0.000 2.668 58 R HA 0.354 4.698 4.340 0.007 0.000 0.279 58 R C -0.754 175.546 176.300 0.000 0.000 0.976 58 R CA -0.553 55.548 56.100 0.003 0.000 0.978 58 R CB 1.267 31.569 30.300 0.003 0.000 1.133 58 R HN 0.483 nan 8.270 nan 0.000 0.484 59 D N 0.477 120.877 120.400 0.001 0.000 3.012 59 D HA -0.160 4.485 4.640 0.007 0.000 0.222 59 D C -0.629 175.668 176.300 -0.005 0.000 1.167 59 D CA 1.033 55.031 54.000 -0.002 0.000 0.854 59 D CB -0.826 39.973 40.800 -0.002 0.000 1.107 59 D HN 0.532 nan 8.370 nan 0.000 0.421 60 N N 1.055 119.753 118.700 -0.004 0.000 2.525 60 N HA 0.186 4.930 4.740 0.007 0.000 0.271 60 N C 0.194 175.695 175.510 -0.016 0.000 1.194 60 N CA 0.344 53.392 53.050 -0.003 0.000 0.964 60 N CB 0.731 39.218 38.487 -0.000 0.000 1.126 60 N HN 0.187 nan 8.380 nan 0.000 0.452 61 E N 1.703 121.899 120.200 -0.006 0.000 2.183 61 E HA 0.342 4.697 4.350 0.007 0.000 0.250 61 E C -0.506 176.084 176.600 -0.016 0.000 0.901 61 E CA -0.278 56.088 56.400 -0.057 0.000 0.741 61 E CB 0.901 30.587 29.700 -0.022 0.000 1.182 61 E HN 0.410 nan 8.360 nan 0.000 0.425 62 I N 3.487 124.014 120.570 -0.070 0.000 2.312 62 I HA 0.233 4.408 4.170 0.007 0.000 0.290 62 I C -0.261 175.816 176.117 -0.066 0.000 1.008 62 I CA -0.578 60.724 61.300 0.003 0.000 1.226 62 I CB 0.264 38.267 38.000 0.006 0.000 1.371 62 I HN 0.386 nan 8.210 nan 0.000 0.468 63 Y N 3.792 124.082 120.300 -0.017 0.000 2.344 63 Y HA 0.257 4.812 4.550 0.008 0.000 0.330 63 Y C 0.628 176.489 175.900 -0.065 0.000 1.330 63 Y CA -0.448 57.632 58.100 -0.034 0.000 1.479 63 Y CB 0.583 39.032 38.460 -0.018 0.000 1.428 63 Y HN 0.458 nan 8.280 nan 0.000 0.544 64 Q N 0.156 119.979 119.800 0.038 0.000 2.395 64 Q HA 0.130 4.474 4.340 0.007 0.000 0.271 64 Q C -0.779 175.077 176.000 -0.241 0.000 1.026 64 Q CA 0.414 56.020 55.803 -0.328 0.000 0.900 64 Q CB -0.187 28.114 28.738 -0.729 0.000 1.266 64 Q HN 0.552 nan 8.270 nan 0.000 0.430 65 F N -2.498 117.532 119.950 0.133 0.000 2.914 65 F HA -0.286 4.246 4.527 0.007 0.000 0.304 65 F C 0.491 176.336 175.800 0.075 0.000 0.712 65 F CA 0.417 58.468 58.000 0.085 0.000 1.211 65 F CB -2.206 36.812 39.000 0.029 0.000 1.515 65 F HN 0.568 nan 8.300 nan 0.000 0.350 66 A N 0.236 123.157 122.820 0.167 0.000 2.388 66 A HA 0.636 4.961 4.320 0.007 0.000 0.257 66 A C 0.610 178.259 177.584 0.108 0.000 1.095 66 A CA 0.461 52.572 52.037 0.123 0.000 0.791 66 A CB 0.892 19.949 19.000 0.095 0.000 1.029 66 A HN 0.469 nan 8.150 nan 0.000 0.489 67 S N 2.135 117.891 115.700 0.092 0.000 2.733 67 S HA 0.597 5.071 4.470 0.007 0.000 0.307 67 S C -0.781 173.864 174.600 0.073 0.000 1.127 67 S CA -0.454 57.802 58.200 0.094 0.000 1.097 67 S CB -0.328 62.945 63.200 0.121 0.000 1.003 67 S HN 0.505 nan 8.310 nan 0.000 0.477 68 I N 3.624 124.233 120.570 0.064 0.000 2.433 68 I HA 0.536 4.710 4.170 0.007 0.000 0.292 68 I C 1.151 177.304 176.117 0.059 0.000 1.001 68 I CA -0.346 60.982 61.300 0.047 0.000 1.119 68 I CB 1.738 39.754 38.000 0.027 0.000 1.289 68 I HN 0.887 nan 8.210 nan 0.000 0.438 69 G N 3.783 112.622 108.800 0.065 0.000 2.159 69 G HA2 -0.255 3.709 3.960 0.007 0.000 0.256 69 G HA3 -0.255 3.709 3.960 0.007 0.000 0.256 69 G C 0.137 175.076 174.900 0.064 0.000 0.977 69 G CA 0.007 45.142 45.100 0.059 0.000 0.652 69 G HN 0.619 nan 8.290 nan 0.000 0.531 70 E N 0.268 120.538 120.200 0.117 0.000 2.408 70 E HA 0.461 4.816 4.350 0.007 0.000 0.259 70 E C 1.113 177.645 176.600 -0.113 0.000 1.110 70 E CA -0.267 56.172 56.400 0.065 0.000 0.929 70 E CB 0.736 30.530 29.700 0.156 0.000 0.971 70 E HN 0.472 nan 8.360 nan 0.000 0.438 71 V N 4.242 124.052 119.914 -0.173 0.000 2.644 71 V HA -0.107 4.017 4.120 0.007 0.000 0.305 71 V C 0.569 176.273 176.094 -0.651 0.000 1.053 71 V CA 0.616 62.729 62.300 -0.311 0.000 1.186 71 V CB -0.546 31.228 31.823 -0.082 0.000 0.895 71 V HN 0.824 nan 8.190 nan 0.000 0.490 72 N N 4.202 122.489 118.700 -0.689 0.000 2.364 72 N HA 0.210 4.954 4.740 0.007 0.000 0.264 72 N C 0.045 175.377 175.510 -0.296 0.000 1.263 72 N CA -0.577 52.134 53.050 -0.566 0.000 0.959 72 N CB 0.488 38.809 38.487 -0.276 0.000 1.204 72 N HN 0.615 nan 8.380 nan 0.000 0.550 73 Q N -1.564 118.215 119.800 -0.036 0.000 2.204 73 Q HA 0.157 4.502 4.340 0.007 0.000 0.209 73 Q C -0.922 175.100 176.000 0.036 0.000 0.861 73 Q CA -0.231 55.590 55.803 0.029 0.000 0.971 73 Q CB 0.168 28.968 28.738 0.105 0.000 1.095 73 Q HN 0.545 nan 8.270 nan 0.000 0.486 74 D N 0.434 120.802 120.400 -0.053 0.000 2.312 74 D HA 0.065 4.709 4.640 0.007 0.000 0.252 74 D C 0.773 177.076 176.300 0.005 0.000 1.150 74 D CA -0.009 53.941 54.000 -0.084 0.000 0.870 74 D CB 1.192 41.759 40.800 -0.388 0.000 1.153 74 D HN 0.156 nan 8.370 nan 0.000 0.457 75 L N 3.398 124.639 121.223 0.031 0.000 2.275 75 L HA -0.119 4.225 4.340 0.007 0.000 0.215 75 L C 2.173 179.069 176.870 0.042 0.000 1.119 75 L CA 0.883 55.747 54.840 0.041 0.000 0.790 75 L CB -0.086 41.997 42.059 0.039 0.000 0.919 75 L HN 0.342 nan 8.230 nan 0.000 0.443 76 K N -0.734 119.691 120.400 0.042 0.000 2.155 76 K HA -0.120 4.204 4.320 0.007 0.000 0.203 76 K C 0.515 177.144 176.600 0.048 0.000 1.052 76 K CA 0.265 56.576 56.287 0.039 0.000 0.948 76 K CB -0.076 32.450 32.500 0.044 0.000 0.728 76 K HN 0.041 nan 8.250 nan 0.000 0.448 77 Y N 0.871 121.130 120.300 -0.068 0.000 2.610 77 Y HA -0.022 4.532 4.550 0.007 0.000 0.332 77 Y C 0.708 176.583 175.900 -0.042 0.000 1.201 77 Y CA -0.160 57.900 58.100 -0.067 0.000 1.465 77 Y CB 0.737 39.137 38.460 -0.101 0.000 1.283 77 Y HN 0.015 nan 8.280 nan 0.000 0.563 78 A N 3.538 125.978 122.820 -0.634 0.000 2.551 78 A HA 0.481 4.805 4.320 0.007 0.000 0.252 78 A C 1.088 178.346 177.584 -0.543 0.000 1.199 78 A CA 0.325 52.105 52.037 -0.428 0.000 0.972 78 A CB -0.430 18.431 19.000 -0.232 0.000 1.153 78 A HN 1.647 nan 8.150 nan 0.000 0.559 79 G N -0.009 108.121 108.800 -1.118 0.000 2.147 79 G HA2 -0.100 3.864 3.960 0.007 0.000 0.128 79 G HA3 -0.100 3.864 3.960 0.007 0.000 0.128 79 G C -0.395 174.299 174.900 -0.344 0.000 1.026 79 G CA -0.132 44.616 45.100 -0.587 0.000 0.693 79 G HN 0.390 nan 8.290 nan 0.000 0.499 80 E N 1.365 121.286 120.200 -0.466 0.000 2.373 80 E HA 0.402 4.756 4.350 0.007 0.000 0.267 80 E C -1.776 174.904 176.600 0.133 0.000 1.032 80 E CA -1.212 55.139 56.400 -0.082 0.000 0.889 80 E CB 0.934 30.607 29.700 -0.045 0.000 0.984 80 E HN 0.158 nan 8.360 nan 0.000 0.425 81 P HA -0.012 nan 4.420 nan 0.000 0.249 81 P C -0.695 176.648 177.300 0.071 0.000 1.737 81 P CA -0.125 63.059 63.100 0.139 0.000 1.128 81 P CB -0.428 31.279 31.700 0.011 0.000 1.942 82 T N 0.834 115.492 114.554 0.173 0.000 2.849 82 T HA 0.560 4.914 4.350 0.007 0.000 0.276 82 T C 0.302 175.062 174.700 0.101 0.000 0.971 82 T CA -0.723 61.439 62.100 0.103 0.000 0.949 82 T CB 1.399 70.336 68.868 0.115 0.000 1.093 82 T HN 0.132 nan 8.240 nan 0.000 0.545 83 R N -0.835 119.700 120.500 0.058 0.000 2.807 83 R HA 0.752 5.096 4.340 0.007 0.000 0.276 83 R C -1.503 174.824 176.300 0.045 0.000 0.979 83 R CA -0.879 55.259 56.100 0.063 0.000 0.928 83 R CB 2.402 32.718 30.300 0.027 0.000 1.191 83 R HN 0.507 nan 8.270 nan 0.000 0.471 84 V N 1.475 121.420 119.914 0.050 0.000 2.638 84 V HA 0.386 4.510 4.120 0.007 0.000 0.306 84 V C -0.826 175.282 176.094 0.024 0.000 1.052 84 V CA -0.793 61.524 62.300 0.027 0.000 0.885 84 V CB 1.995 33.835 31.823 0.027 0.000 0.999 84 V HN 0.736 nan 8.190 nan 0.000 0.424 85 E N 4.520 124.725 120.200 0.009 0.000 2.218 85 E HA 0.645 4.999 4.350 0.007 0.000 0.263 85 E C -1.412 175.185 176.600 -0.005 0.000 0.879 85 E CA -0.505 55.899 56.400 0.006 0.000 0.762 85 E CB 2.686 32.389 29.700 0.006 0.000 1.166 85 E HN 0.559 nan 8.360 nan 0.000 0.415 86 I N 2.042 122.610 120.570 -0.004 0.000 2.465 86 I HA 0.366 4.540 4.170 0.007 0.000 0.291 86 I C 0.908 177.019 176.117 -0.010 0.000 1.014 86 I CA -0.665 60.628 61.300 -0.011 0.000 1.093 86 I CB 1.865 39.860 38.000 -0.010 0.000 1.267 86 I HN 0.593 nan 8.210 nan 0.000 0.431 87 G N 4.276 113.066 108.800 -0.017 0.000 2.803 87 G HA2 0.176 4.140 3.960 0.007 0.000 0.177 87 G HA3 0.176 4.140 3.960 0.007 0.000 0.177 87 G C -0.530 174.361 174.900 -0.014 0.000 1.629 87 G CA -0.128 44.962 45.100 -0.017 0.000 1.077 87 G HN 0.550 nan 8.290 nan 0.000 0.556 88 D N -0.809 119.581 120.400 -0.018 0.000 2.269 88 D HA 0.463 5.107 4.640 0.007 0.000 0.244 88 D C 0.308 176.598 176.300 -0.017 0.000 0.992 88 D CA -0.519 53.473 54.000 -0.013 0.000 0.894 88 D CB 1.658 42.452 40.800 -0.010 0.000 1.248 88 D HN 0.419 nan 8.370 nan 0.000 0.468 89 R N -0.060 120.434 120.500 -0.010 0.000 3.863 89 R HA -0.160 4.185 4.340 0.007 0.000 0.313 89 R C -0.249 176.047 176.300 -0.007 0.000 1.202 89 R CA 0.454 56.549 56.100 -0.008 0.000 0.852 89 R CB -1.514 28.780 30.300 -0.009 0.000 1.292 89 R HN 0.426 nan 8.270 nan 0.000 0.519 90 N N 1.529 120.224 118.700 -0.008 0.000 2.513 90 N HA 0.077 4.821 4.740 0.007 0.000 0.268 90 N C -0.106 175.417 175.510 0.021 0.000 1.180 90 N CA 0.130 53.177 53.050 -0.005 0.000 0.948 90 N CB 0.685 39.164 38.487 -0.013 0.000 1.083 90 N HN 0.136 nan 8.380 nan 0.000 0.455 91 R N 2.401 122.919 120.500 0.031 0.000 2.280 91 R HA 0.379 4.723 4.340 0.007 0.000 0.326 91 R C -0.236 176.111 176.300 0.079 0.000 1.080 91 R CA -0.323 55.826 56.100 0.082 0.000 1.002 91 R CB 0.339 30.685 30.300 0.077 0.000 1.136 91 R HN 0.466 nan 8.270 nan 0.000 0.509 92 I N 4.240 124.881 120.570 0.117 0.000 2.291 92 I HA 0.220 4.394 4.170 0.007 0.000 0.290 92 I C 0.594 176.815 176.117 0.173 0.000 1.050 92 I CA -0.578 60.779 61.300 0.096 0.000 1.245 92 I CB 0.424 38.463 38.000 0.065 0.000 1.405 92 I HN 0.263 nan 8.210 nan 0.000 0.478 93 R N 4.031 124.566 120.500 0.059 0.000 2.697 93 R HA 0.302 4.646 4.340 0.007 0.000 0.262 93 R C 0.011 176.346 176.300 0.058 0.000 1.255 93 R CA -0.821 55.258 56.100 -0.035 0.000 1.136 93 R CB 0.181 30.389 30.300 -0.153 0.000 1.169 93 R HN 0.441 nan 8.270 nan 0.000 0.594 94 E N 0.238 120.454 120.200 0.027 0.000 2.415 94 E HA 0.026 4.381 4.350 0.007 0.000 0.262 94 E C 0.086 176.759 176.600 0.121 0.000 1.038 94 E CA 0.552 57.030 56.400 0.129 0.000 0.921 94 E CB 0.205 29.995 29.700 0.150 0.000 0.950 94 E HN 0.469 nan 8.360 nan 0.000 0.438 95 S N -0.641 115.170 115.700 0.185 0.000 3.445 95 S HA -0.167 4.307 4.470 0.007 0.000 0.319 95 S C 0.154 174.802 174.600 0.081 0.000 1.209 95 S CA 0.417 58.700 58.200 0.138 0.000 0.934 95 S CB -1.221 62.033 63.200 0.090 0.000 0.999 95 S HN 0.336 nan 8.310 nan 0.000 0.582 96 V N 2.322 122.278 119.914 0.070 0.000 2.649 96 V HA 0.487 4.611 4.120 0.007 0.000 0.292 96 V C 0.856 176.959 176.094 0.016 0.000 1.055 96 V CA 0.436 62.754 62.300 0.031 0.000 1.023 96 V CB 1.573 33.406 31.823 0.017 0.000 0.992 96 V HN 0.565 nan 8.190 nan 0.000 0.480 97 T N 3.025 117.560 114.554 -0.031 0.000 2.840 97 T HA 0.744 5.099 4.350 0.007 0.000 0.287 97 T C -0.848 173.680 174.700 -0.287 0.000 0.991 97 T CA -0.444 61.592 62.100 -0.107 0.000 0.964 97 T CB 0.871 69.693 68.868 -0.075 0.000 0.954 97 T HN 0.320 nan 8.240 nan 0.000 0.438 98 I N 3.368 123.810 120.570 -0.213 0.000 2.382 98 I HA 0.381 4.556 4.170 0.007 0.000 0.286 98 I C 0.241 176.300 176.117 -0.097 0.000 1.002 98 I CA -0.862 60.306 61.300 -0.220 0.000 1.135 98 I CB 1.206 39.138 38.000 -0.112 0.000 1.288 98 I HN 0.681 nan 8.210 nan 0.000 0.448 99 H N 4.707 123.690 119.070 -0.144 0.000 2.508 99 H HA 0.480 5.040 4.556 0.007 0.000 0.344 99 H C -0.036 175.236 175.328 -0.094 0.000 1.192 99 H CA -1.109 54.881 56.048 -0.095 0.000 1.290 99 H CB 1.304 31.023 29.762 -0.073 0.000 1.571 99 H HN 0.532 nan 8.280 nan 0.000 0.555 100 R N 0.951 121.469 120.500 0.029 0.000 2.582 100 R HA 0.325 4.669 4.340 0.007 0.000 0.271 100 R C 0.328 176.588 176.300 -0.068 0.000 1.078 100 R CA -0.424 55.653 56.100 -0.038 0.000 1.127 100 R CB 0.401 30.660 30.300 -0.069 0.000 1.038 100 R HN 0.609 nan 8.270 nan 0.000 0.500 101 G N 0.322 109.104 108.800 -0.029 0.000 2.570 101 G HA2 0.314 4.278 3.960 0.007 0.000 0.276 101 G HA3 0.314 4.278 3.960 0.007 0.000 0.276 101 G C -0.561 174.318 174.900 -0.034 0.000 1.346 101 G CA -0.259 44.840 45.100 -0.001 0.000 1.034 101 G HN 0.799 nan 8.290 nan 0.000 0.512 102 T N -3.582 110.990 114.554 0.030 0.000 2.908 102 T HA 0.403 4.757 4.350 0.007 0.000 0.290 102 T C 1.082 175.856 174.700 0.123 0.000 1.034 102 T CA -0.544 61.604 62.100 0.079 0.000 1.010 102 T CB 1.722 70.587 68.868 -0.006 0.000 1.068 102 T HN 0.180 nan 8.240 nan 0.000 0.481 103 V N 1.767 121.762 119.914 0.136 0.000 2.332 103 V HA -0.201 3.923 4.120 0.007 0.000 0.248 103 V C 2.736 178.886 176.094 0.092 0.000 1.055 103 V CA 1.970 64.326 62.300 0.094 0.000 1.038 103 V CB -0.931 30.931 31.823 0.065 0.000 0.651 103 V HN 0.870 nan 8.190 nan 0.000 0.450 104 Q N 0.259 120.123 119.800 0.107 0.000 2.226 104 Q HA -0.044 4.300 4.340 0.007 0.000 0.204 104 Q C 2.091 178.182 176.000 0.152 0.000 0.975 104 Q CA 1.546 57.416 55.803 0.113 0.000 0.866 104 Q CB -0.484 28.323 28.738 0.116 0.000 0.915 104 Q HN 0.647 nan 8.270 nan 0.000 0.440 105 G N -2.217 106.714 108.800 0.218 0.000 3.159 105 G HA2 0.413 4.378 3.960 0.007 0.000 0.232 105 G HA3 0.413 4.378 3.960 0.007 0.000 0.232 105 G C 0.763 175.789 174.900 0.209 0.000 1.116 105 G CA 0.228 45.509 45.100 0.302 0.000 0.767 105 G HN 0.446 nan 8.290 nan 0.000 0.547 106 G N -1.227 107.655 108.800 0.137 0.000 2.545 106 G HA2 0.274 4.238 3.960 0.007 0.000 0.195 106 G HA3 0.274 4.238 3.960 0.007 0.000 0.195 106 G C 1.103 176.045 174.900 0.070 0.000 1.009 106 G CA 0.832 45.988 45.100 0.095 0.000 0.703 106 G HN 1.738 nan 8.290 nan 0.000 0.479 107 G N -0.950 107.897 108.800 0.077 0.000 2.136 107 G HA2 0.118 4.082 3.960 0.007 0.000 0.242 107 G HA3 0.118 4.082 3.960 0.007 0.000 0.242 107 G C 0.056 174.980 174.900 0.040 0.000 0.989 107 G CA 0.846 45.981 45.100 0.058 0.000 0.682 107 G HN 1.945 nan 8.290 nan 0.000 0.522 108 L N 0.678 121.923 121.223 0.037 0.000 2.505 108 L HA 0.769 5.113 4.340 0.007 0.000 0.266 108 L C -0.314 176.560 176.870 0.007 0.000 0.954 108 L CA -0.284 54.569 54.840 0.021 0.000 0.852 108 L CB 2.105 44.175 42.059 0.019 0.000 1.282 108 L HN 0.059 nan 8.230 nan 0.000 0.403 109 T N 4.490 119.040 114.554 -0.006 0.000 2.749 109 T HA 0.468 4.823 4.350 0.007 0.000 0.287 109 T C -0.582 174.102 174.700 -0.028 0.000 0.970 109 T CA -0.521 61.559 62.100 -0.032 0.000 0.980 109 T CB 0.879 69.719 68.868 -0.047 0.000 0.924 109 T HN 0.347 nan 8.240 nan 0.000 0.456 110 K N 3.224 123.603 120.400 -0.034 0.000 2.376 110 K HA 0.604 4.929 4.320 0.007 0.000 0.257 110 K C -1.465 175.110 176.600 -0.040 0.000 0.939 110 K CA -0.614 55.657 56.287 -0.027 0.000 0.809 110 K CB 1.893 34.384 32.500 -0.016 0.000 1.121 110 K HN 0.382 nan 8.250 nan 0.000 0.425 111 V N 2.820 122.711 119.914 -0.039 0.000 2.540 111 V HA 0.417 4.541 4.120 0.007 0.000 0.302 111 V C 0.973 177.041 176.094 -0.043 0.000 1.035 111 V CA -0.758 61.514 62.300 -0.048 0.000 0.873 111 V CB 1.660 33.453 31.823 -0.051 0.000 0.992 111 V HN 0.956 nan 8.190 nan 0.000 0.428 112 G N 3.251 112.019 108.800 -0.053 0.000 2.679 112 G HA2 0.420 4.384 3.960 0.007 0.000 0.202 112 G HA3 0.420 4.384 3.960 0.007 0.000 0.202 112 G C 0.011 174.877 174.900 -0.057 0.000 1.566 112 G CA -0.164 44.903 45.100 -0.055 0.000 1.074 112 G HN 0.667 nan 8.290 nan 0.000 0.564 113 S N -0.757 114.899 115.700 -0.073 0.000 2.600 113 S HA 0.479 4.954 4.470 0.007 0.000 0.300 113 S C -0.587 173.957 174.600 -0.093 0.000 1.087 113 S CA -0.332 57.828 58.200 -0.067 0.000 0.965 113 S CB 1.823 64.992 63.200 -0.052 0.000 1.089 113 S HN 0.586 nan 8.310 nan 0.000 0.496 114 D N 0.934 121.292 120.400 -0.071 0.000 2.983 114 D HA -0.134 4.510 4.640 0.007 0.000 0.225 114 D C -0.498 175.747 176.300 -0.091 0.000 1.174 114 D CA 0.889 54.844 54.000 -0.075 0.000 0.831 114 D CB -1.013 39.734 40.800 -0.090 0.000 1.104 114 D HN 0.436 nan 8.370 nan 0.000 0.421 115 N N 0.469 119.120 118.700 -0.083 0.000 2.515 115 N HA 0.416 5.161 4.740 0.007 0.000 0.279 115 N C 0.024 175.504 175.510 -0.049 0.000 1.164 115 N CA -0.371 52.631 53.050 -0.081 0.000 0.982 115 N CB 1.443 39.882 38.487 -0.081 0.000 1.170 115 N HN 0.113 nan 8.380 nan 0.000 0.474 116 L N 1.887 123.082 121.223 -0.046 0.000 2.316 116 L HA 0.415 4.759 4.340 0.007 0.000 0.280 116 L C -1.212 175.638 176.870 -0.034 0.000 1.006 116 L CA -0.306 54.516 54.840 -0.031 0.000 0.836 116 L CB 0.548 42.591 42.059 -0.028 0.000 1.221 116 L HN 0.369 nan 8.230 nan 0.000 0.418 117 L N 6.171 127.377 121.223 -0.028 0.000 2.314 117 L HA 0.414 4.759 4.340 0.007 0.000 0.275 117 L C 0.295 177.146 176.870 -0.032 0.000 1.068 117 L CA -0.235 54.586 54.840 -0.031 0.000 0.894 117 L CB 0.633 42.674 42.059 -0.030 0.000 1.275 117 L HN 0.672 nan 8.230 nan 0.000 0.432 118 M N 1.840 121.417 119.600 -0.039 0.000 2.167 118 M HA 0.198 4.682 4.480 0.007 0.000 0.300 118 M C 0.382 176.659 176.300 -0.039 0.000 1.171 118 M CA -0.157 55.113 55.300 -0.049 0.000 1.171 118 M CB 0.685 33.258 32.600 -0.045 0.000 1.396 118 M HN 0.318 nan 8.290 nan 0.000 0.466 119 I N 2.534 123.076 120.570 -0.047 0.000 3.015 119 I HA -0.231 3.943 4.170 0.007 0.000 0.309 119 I C 0.797 176.908 176.117 -0.010 0.000 1.229 119 I CA 0.654 61.938 61.300 -0.027 0.000 1.430 119 I CB -0.555 37.427 38.000 -0.030 0.000 1.347 119 I HN 0.819 nan 8.210 nan 0.000 0.544 120 N N 3.831 122.534 118.700 0.006 0.000 2.747 120 N HA -0.181 4.564 4.740 0.007 0.000 0.249 120 N C -0.296 175.221 175.510 0.012 0.000 1.107 120 N CA 0.838 53.894 53.050 0.011 0.000 0.707 120 N CB -0.465 38.023 38.487 0.002 0.000 1.054 120 N HN 0.765 nan 8.380 nan 0.000 0.555 121 A N 0.606 123.429 122.820 0.003 0.000 2.409 121 A HA 0.426 4.751 4.320 0.007 0.000 0.267 121 A C 0.020 177.609 177.584 0.009 0.000 1.127 121 A CA -0.037 52.000 52.037 0.000 0.000 0.795 121 A CB 0.217 19.203 19.000 -0.023 0.000 1.061 121 A HN 0.544 nan 8.150 nan 0.000 0.502 122 H N 1.825 120.841 119.070 -0.089 0.000 2.459 122 H HA 0.635 5.195 4.556 0.007 0.000 0.332 122 H C -0.991 174.253 175.328 -0.141 0.000 1.094 122 H CA -0.593 55.376 56.048 -0.133 0.000 1.224 122 H CB 0.733 30.415 29.762 -0.133 0.000 1.449 122 H HN 0.501 nan 8.280 nan 0.000 0.484 123 I N 5.308 125.432 120.570 -0.744 0.000 2.390 123 I HA 0.421 4.596 4.170 0.007 0.000 0.283 123 I C 0.276 175.917 176.117 -0.793 0.000 1.016 123 I CA -0.645 60.308 61.300 -0.578 0.000 1.151 123 I CB 1.262 39.073 38.000 -0.316 0.000 1.293 123 I HN 0.713 nan 8.210 nan 0.000 0.458 124 A N 4.872 127.334 122.820 -0.596 0.000 2.251 124 A HA 0.373 4.697 4.320 0.007 0.000 0.278 124 A C -0.102 177.315 177.584 -0.277 0.000 1.206 124 A CA -0.227 51.610 52.037 -0.334 0.000 0.822 124 A CB 0.006 18.892 19.000 -0.189 0.000 1.187 124 A HN 0.846 nan 8.150 nan 0.000 0.504 125 H N -1.391 117.602 119.070 -0.129 0.000 2.972 125 H HA 0.280 4.841 4.556 0.007 0.000 0.343 125 H C -0.246 174.902 175.328 -0.301 0.000 1.054 125 H CA 0.345 56.276 56.048 -0.195 0.000 1.412 125 H CB -0.033 29.600 29.762 -0.216 0.000 1.385 125 H HN 0.654 nan 8.280 nan 0.000 0.600 126 D N -0.116 120.212 120.400 -0.120 0.000 3.059 126 D HA -0.234 4.410 4.640 0.007 0.000 0.220 126 D C -0.435 175.777 176.300 -0.147 0.000 1.169 126 D CA 0.941 54.874 54.000 -0.113 0.000 0.902 126 D CB -1.604 39.154 40.800 -0.071 0.000 1.116 126 D HN 0.528 nan 8.370 nan 0.000 0.417 127 C N 0.421 119.609 119.300 -0.186 0.000 2.595 127 C HA 0.437 4.901 4.460 0.007 0.000 0.384 127 C C 1.109 176.049 174.990 -0.082 0.000 1.289 127 C CA 0.106 59.034 59.018 -0.149 0.000 2.372 127 C CB 1.138 28.766 27.740 -0.186 0.000 2.593 127 C HN 0.227 nan 8.230 nan 0.000 0.639 128 T N 2.087 116.606 114.554 -0.058 0.000 3.008 128 T HA 0.372 4.726 4.350 0.007 0.000 0.328 128 T C -0.636 174.040 174.700 -0.041 0.000 1.020 128 T CA -0.259 61.819 62.100 -0.036 0.000 1.043 128 T CB 0.794 69.656 68.868 -0.009 0.000 1.010 128 T HN 0.405 nan 8.240 nan 0.000 0.466 129 V N 3.028 122.910 119.914 -0.053 0.000 2.427 129 V HA 0.687 4.812 4.120 0.007 0.000 0.286 129 V C 1.160 177.217 176.094 -0.062 0.000 1.034 129 V CA -0.389 61.875 62.300 -0.060 0.000 0.893 129 V CB 1.527 33.306 31.823 -0.073 0.000 0.982 129 V HN 0.947 nan 8.190 nan 0.000 0.452 130 G N 3.982 112.740 108.800 -0.070 0.000 2.735 130 G HA2 0.158 4.122 3.960 0.007 0.000 0.192 130 G HA3 0.158 4.122 3.960 0.007 0.000 0.192 130 G C -0.041 174.785 174.900 -0.123 0.000 1.547 130 G CA -0.549 44.502 45.100 -0.082 0.000 1.080 130 G HN 0.622 nan 8.290 nan 0.000 0.569 131 N N 0.150 118.743 118.700 -0.178 0.000 2.405 131 N HA 0.326 5.070 4.740 0.007 0.000 0.299 131 N C -0.010 175.235 175.510 -0.442 0.000 1.075 131 N CA -0.480 52.418 53.050 -0.253 0.000 0.884 131 N CB 1.713 40.063 38.487 -0.228 0.000 1.194 131 N HN 0.483 nan 8.380 nan 0.000 0.491 132 R N -1.020 119.246 120.500 -0.390 0.000 3.641 132 R HA -0.159 4.185 4.340 0.007 0.000 0.286 132 R C -0.431 175.673 176.300 -0.327 0.000 1.153 132 R CA 0.361 56.201 56.100 -0.434 0.000 0.775 132 R CB -2.417 27.413 30.300 -0.784 0.000 1.215 132 R HN 0.551 nan 8.270 nan 0.000 0.474 133 C N 0.376 119.543 119.300 -0.223 0.000 2.520 133 C HA 0.588 5.052 4.460 0.007 0.000 0.376 133 C C 1.102 176.041 174.990 -0.086 0.000 1.268 133 C CA -0.526 58.411 59.018 -0.135 0.000 2.414 133 C CB 0.497 28.169 27.740 -0.113 0.000 2.521 133 C HN 0.308 nan 8.230 nan 0.000 0.618 134 I N 2.056 122.594 120.570 -0.053 0.000 2.478 134 I HA 0.384 4.559 4.170 0.007 0.000 0.287 134 I C -0.770 175.328 176.117 -0.030 0.000 1.042 134 I CA -0.113 61.165 61.300 -0.037 0.000 1.067 134 I CB 0.957 38.946 38.000 -0.020 0.000 1.233 134 I HN 0.392 nan 8.210 nan 0.000 0.431 135 L N 6.118 127.321 121.223 -0.033 0.000 2.294 135 L HA 0.700 5.044 4.340 0.007 0.000 0.283 135 L C 0.571 177.426 176.870 -0.025 0.000 1.015 135 L CA -0.526 54.298 54.840 -0.028 0.000 0.831 135 L CB 1.403 43.441 42.059 -0.034 0.000 1.217 135 L HN 0.679 nan 8.230 nan 0.000 0.420 136 A N 3.154 125.963 122.820 -0.019 0.000 2.262 136 A HA 0.256 4.580 4.320 0.007 0.000 0.273 136 A C 0.207 177.779 177.584 -0.019 0.000 1.202 136 A CA -0.420 51.605 52.037 -0.020 0.000 0.811 136 A CB -0.002 18.989 19.000 -0.015 0.000 1.159 136 A HN 0.744 nan 8.150 nan 0.000 0.505 137 N N 1.664 120.351 118.700 -0.021 0.000 2.359 137 N HA 0.059 4.803 4.740 0.007 0.000 0.261 137 N C 0.169 175.671 175.510 -0.013 0.000 1.267 137 N CA 1.103 54.142 53.050 -0.019 0.000 0.864 137 N CB -0.244 38.230 38.487 -0.021 0.000 1.063 137 N HN 0.546 nan 8.380 nan 0.000 0.474 138 N N -1.532 117.162 118.700 -0.010 0.000 2.909 138 N HA -0.209 4.535 4.740 0.007 0.000 0.242 138 N C -0.711 174.797 175.510 -0.003 0.000 0.975 138 N CA 1.005 54.051 53.050 -0.008 0.000 0.921 138 N CB -1.430 37.050 38.487 -0.011 0.000 1.112 138 N HN 0.674 nan 8.380 nan 0.000 0.581 139 A N 0.944 123.763 122.820 -0.002 0.000 2.484 139 A HA 0.402 4.727 4.320 0.007 0.000 0.268 139 A C 0.535 178.125 177.584 0.009 0.000 1.114 139 A CA 0.703 52.741 52.037 0.001 0.000 0.780 139 A CB 0.138 19.135 19.000 -0.006 0.000 1.061 139 A HN 0.164 nan 8.150 nan 0.000 0.505 140 T N 4.468 119.028 114.554 0.011 0.000 2.772 140 T HA 0.485 4.840 4.350 0.007 0.000 0.288 140 T C -0.174 174.536 174.700 0.016 0.000 0.994 140 T CA -0.165 61.954 62.100 0.033 0.000 0.951 140 T CB 0.515 69.380 68.868 -0.004 0.000 0.933 140 T HN 0.456 nan 8.240 nan 0.000 0.447 141 L N 3.129 124.364 121.223 0.020 0.000 2.264 141 L HA 0.634 4.978 4.340 0.007 0.000 0.289 141 L C 0.928 177.781 176.870 -0.029 0.000 1.044 141 L CA -0.866 53.955 54.840 -0.033 0.000 0.807 141 L CB 0.852 42.859 42.059 -0.088 0.000 1.192 141 L HN 0.696 nan 8.230 nan 0.000 0.425 142 A N 2.828 125.606 122.820 -0.071 0.000 2.267 142 A HA 0.596 4.921 4.320 0.007 0.000 0.271 142 A C 0.704 178.133 177.584 -0.259 0.000 1.131 142 A CA 0.115 52.082 52.037 -0.117 0.000 0.818 142 A CB 0.065 18.997 19.000 -0.112 0.000 1.118 142 A HN 0.743 nan 8.150 nan 0.000 0.501 143 G N -1.466 107.085 108.800 -0.415 0.000 2.491 143 G HA2 0.390 4.355 3.960 0.007 0.000 0.238 143 G HA3 0.390 4.355 3.960 0.007 0.000 0.238 143 G C 0.150 174.657 174.900 -0.655 0.000 1.277 143 G CA 0.618 45.183 45.100 -0.892 0.000 0.851 143 G HN 1.109 nan 8.290 nan 0.000 0.573 144 H N -1.728 117.042 119.070 -0.499 0.000 2.862 144 H HA -0.170 4.390 4.556 0.007 0.000 0.290 144 H C -0.010 175.186 175.328 -0.220 0.000 1.211 144 H CA 0.681 56.508 56.048 -0.368 0.000 1.140 144 H CB -2.191 27.173 29.762 -0.662 0.000 1.341 144 H HN 0.317 nan 8.280 nan 0.000 0.392 145 V N 1.435 121.276 119.914 -0.122 0.000 2.407 145 V HA 0.234 4.358 4.120 0.007 0.000 0.278 145 V C 0.734 176.816 176.094 -0.020 0.000 1.037 145 V CA -0.168 62.106 62.300 -0.043 0.000 0.900 145 V CB 1.961 33.748 31.823 -0.059 0.000 0.983 145 V HN 0.289 nan 8.190 nan 0.000 0.459 146 S N 4.042 119.758 115.700 0.027 0.000 2.457 146 S HA 0.550 5.025 4.470 0.007 0.000 0.289 146 S C -0.341 174.272 174.600 0.022 0.000 1.163 146 S CA -0.480 57.735 58.200 0.026 0.000 1.078 146 S CB 1.444 64.678 63.200 0.056 0.000 0.987 146 S HN 0.460 nan 8.310 nan 0.000 0.482 147 V N 4.524 124.434 119.914 -0.006 0.000 2.326 147 V HA 0.284 4.408 4.120 0.007 0.000 0.281 147 V C -0.262 175.813 176.094 -0.031 0.000 1.015 147 V CA -0.946 61.343 62.300 -0.018 0.000 0.823 147 V CB 1.265 33.067 31.823 -0.035 0.000 1.009 147 V HN 0.739 nan 8.190 nan 0.000 0.436 148 D N 2.435 122.817 120.400 -0.029 0.000 2.398 148 D HA 0.200 4.844 4.640 0.007 0.000 0.247 148 D C -0.129 176.127 176.300 -0.073 0.000 1.227 148 D CA -0.310 53.666 54.000 -0.041 0.000 0.980 148 D CB 0.727 41.505 40.800 -0.038 0.000 1.106 148 D HN 0.533 nan 8.370 nan 0.000 0.493 149 D N -0.667 119.690 120.400 -0.072 0.000 2.472 149 D HA 0.026 4.671 4.640 0.007 0.000 0.237 149 D C 0.330 176.557 176.300 -0.122 0.000 1.141 149 D CA 0.316 54.235 54.000 -0.134 0.000 0.875 149 D CB -0.006 40.768 40.800 -0.043 0.000 1.192 149 D HN 0.290 nan 8.370 nan 0.000 0.450 150 F N -1.345 118.458 119.950 -0.245 0.000 2.935 150 F HA -0.301 4.230 4.527 0.006 0.000 0.317 150 F C 0.948 176.630 175.800 -0.196 0.000 0.699 150 F CA 0.550 58.382 58.000 -0.281 0.000 1.127 150 F CB -1.838 36.802 39.000 -0.600 0.000 1.491 150 F HN 0.430 nan 8.300 nan 0.000 0.337 151 A N 0.762 123.559 122.820 -0.038 0.000 2.401 151 A HA 0.639 4.963 4.320 0.007 0.000 0.259 151 A C 0.101 177.677 177.584 -0.013 0.000 1.103 151 A CA -0.039 51.984 52.037 -0.023 0.000 0.789 151 A CB 0.323 19.299 19.000 -0.042 0.000 1.035 151 A HN 0.304 nan 8.150 nan 0.000 0.491 152 I N 2.675 123.248 120.570 0.005 0.000 2.389 152 I HA 0.336 4.510 4.170 0.007 0.000 0.288 152 I C -0.683 175.436 176.117 0.004 0.000 0.999 152 I CA -0.015 61.288 61.300 0.004 0.000 1.129 152 I CB 1.621 39.632 38.000 0.017 0.000 1.288 152 I HN 0.473 nan 8.210 nan 0.000 0.444 153 I N 5.539 126.107 120.570 -0.002 0.000 2.355 153 I HA 0.389 4.563 4.170 0.007 0.000 0.288 153 I C 0.991 177.108 176.117 0.001 0.000 0.999 153 I CA -0.285 61.017 61.300 0.003 0.000 1.163 153 I CB 1.439 39.440 38.000 0.000 0.000 1.316 153 I HN 0.658 nan 8.210 nan 0.000 0.454 154 G N 4.000 112.803 108.800 0.005 0.000 2.683 154 G HA2 0.363 4.327 3.960 0.007 0.000 0.260 154 G HA3 0.363 4.327 3.960 0.007 0.000 0.260 154 G C 0.387 175.287 174.900 -0.000 0.000 1.238 154 G CA -0.397 44.703 45.100 0.000 0.000 0.934 154 G HN 0.725 nan 8.290 nan 0.000 0.534 155 G N -1.248 107.549 108.800 -0.005 0.000 2.380 155 G HA2 0.394 4.359 3.960 0.007 0.000 0.242 155 G HA3 0.394 4.359 3.960 0.007 0.000 0.242 155 G C 0.701 175.601 174.900 0.000 0.000 1.298 155 G CA -0.127 44.969 45.100 -0.005 0.000 0.878 155 G HN 0.912 nan 8.290 nan 0.000 0.542 156 M N 0.158 119.758 119.600 -0.000 0.000 2.249 156 M HA -0.162 4.322 4.480 0.007 0.000 0.198 156 M C -0.181 176.128 176.300 0.014 0.000 0.394 156 M CA 0.638 55.940 55.300 0.003 0.000 0.427 156 M CB -2.253 30.349 32.600 0.002 0.000 1.307 156 M HN 0.405 nan 8.290 nan 0.000 0.924 157 T N 0.859 115.422 114.554 0.016 0.000 2.809 157 T HA 0.656 5.010 4.350 0.007 0.000 0.296 157 T C 0.182 174.898 174.700 0.027 0.000 1.015 157 T CA -0.329 61.790 62.100 0.031 0.000 0.954 157 T CB 1.561 70.448 68.868 0.032 0.000 0.950 157 T HN 0.409 nan 8.240 nan 0.000 0.450 158 A N 3.731 126.573 122.820 0.036 0.000 2.279 158 A HA 0.600 4.924 4.320 0.007 0.000 0.306 158 A C 0.182 177.798 177.584 0.053 0.000 1.300 158 A CA -0.544 51.495 52.037 0.004 0.000 0.925 158 A CB 0.121 19.087 19.000 -0.057 0.000 1.152 158 A HN 0.699 nan 8.150 nan 0.000 0.544 159 V N 5.558 125.493 119.914 0.036 0.000 2.408 159 V HA 0.108 4.232 4.120 0.007 0.000 0.267 159 V C 0.700 176.831 176.094 0.062 0.000 1.047 159 V CA -0.340 62.008 62.300 0.079 0.000 0.937 159 V CB -0.052 31.800 31.823 0.049 0.000 0.999 159 V HN 0.872 nan 8.190 nan 0.000 0.472 160 H N 3.669 122.743 119.070 0.007 0.000 2.745 160 H HA 0.123 4.684 4.556 0.008 0.000 0.373 160 H C 0.562 175.911 175.328 0.035 0.000 1.226 160 H CA -0.265 55.794 56.048 0.017 0.000 1.435 160 H CB 0.813 30.577 29.762 0.003 0.000 1.461 160 H HN 0.753 nan 8.280 nan 0.000 0.616 161 Q N 0.576 120.462 119.800 0.143 0.000 2.386 161 Q HA -0.061 4.283 4.340 0.007 0.000 0.282 161 Q C -0.423 175.706 176.000 0.215 0.000 1.050 161 Q CA -0.083 55.754 55.803 0.057 0.000 0.918 161 Q CB 0.356 29.113 28.738 0.032 0.000 1.266 161 Q HN 0.705 nan 8.270 nan 0.000 0.423 162 F N -2.171 117.856 119.950 0.129 0.000 2.705 162 F HA -0.291 4.240 4.527 0.006 0.000 0.413 162 F C 0.369 176.216 175.800 0.078 0.000 0.588 162 F CA 0.529 58.588 58.000 0.099 0.000 1.187 162 F CB -2.038 36.995 39.000 0.054 0.000 1.737 162 F HN 0.656 nan 8.300 nan 0.000 0.285 163 C N 2.098 121.526 119.300 0.214 0.000 2.652 163 C HA 0.545 5.009 4.460 0.007 0.000 0.412 163 C C 0.976 176.053 174.990 0.145 0.000 1.294 163 C CA -0.395 58.725 59.018 0.170 0.000 2.127 163 C CB -0.018 27.810 27.740 0.147 0.000 2.691 163 C HN 0.188 nan 8.230 nan 0.000 0.615 164 I N 4.058 124.732 120.570 0.174 0.000 2.389 164 I HA 0.340 4.514 4.170 0.007 0.000 0.288 164 I C -0.441 175.792 176.117 0.193 0.000 0.999 164 I CA -0.207 61.205 61.300 0.186 0.000 1.129 164 I CB 0.940 39.081 38.000 0.235 0.000 1.288 164 I HN 0.360 nan 8.210 nan 0.000 0.444 165 I N 5.496 126.127 120.570 0.103 0.000 2.304 165 I HA 0.294 4.468 4.170 0.007 0.000 0.291 165 I C 1.059 177.166 176.117 -0.016 0.000 1.018 165 I CA -0.047 61.278 61.300 0.041 0.000 1.260 165 I CB 0.655 38.666 38.000 0.020 0.000 1.390 165 I HN 0.615 nan 8.210 nan 0.000 0.475 166 G N 4.670 113.396 108.800 -0.124 0.000 2.716 166 G HA2 0.373 4.338 3.960 0.007 0.000 0.251 166 G HA3 0.373 4.338 3.960 0.007 0.000 0.251 166 G C 0.119 174.888 174.900 -0.218 0.000 1.224 166 G CA -0.368 44.574 45.100 -0.262 0.000 0.891 166 G HN 0.794 nan 8.290 nan 0.000 0.561 167 A N -0.407 122.251 122.820 -0.270 0.000 2.477 167 A HA 0.460 4.785 4.320 0.007 0.000 0.246 167 A C 0.873 178.375 177.584 -0.137 0.000 1.078 167 A CA 0.272 52.205 52.037 -0.172 0.000 0.770 167 A CB -0.268 18.691 19.000 -0.069 0.000 1.011 167 A HN 1.185 nan 8.150 nan 0.000 0.494 168 H N -0.990 118.050 119.070 -0.050 0.000 3.211 168 H HA -0.155 4.405 4.556 0.007 0.000 0.240 168 H C 0.056 175.360 175.328 -0.040 0.000 1.148 168 H CA 0.731 56.773 56.048 -0.009 0.000 1.160 168 H CB -2.084 27.660 29.762 -0.030 0.000 1.232 168 H HN 0.431 nan 8.280 nan 0.000 0.321 169 V N 1.641 121.555 119.914 -0.000 0.000 2.775 169 V HA 0.151 4.276 4.120 0.007 0.000 0.299 169 V C 0.912 177.020 176.094 0.023 0.000 1.062 169 V CA 0.312 62.610 62.300 -0.003 0.000 1.063 169 V CB 1.727 33.524 31.823 -0.043 0.000 0.994 169 V HN 0.256 nan 8.190 nan 0.000 0.483 170 M N 4.714 124.333 119.600 0.031 0.000 2.022 170 M HA 0.433 4.917 4.480 0.007 0.000 0.298 170 M C -1.346 174.975 176.300 0.035 0.000 0.909 170 M CA -0.478 54.840 55.300 0.029 0.000 0.914 170 M CB 1.324 33.940 32.600 0.027 0.000 1.486 170 M HN 0.446 nan 8.290 nan 0.000 0.415 171 V N 4.639 124.572 119.914 0.033 0.000 2.455 171 V HA 0.421 4.545 4.120 0.007 0.000 0.273 171 V C 1.129 177.239 176.094 0.027 0.000 1.045 171 V CA -0.401 61.925 62.300 0.042 0.000 0.976 171 V CB 0.652 32.502 31.823 0.045 0.000 0.993 171 V HN 0.938 nan 8.190 nan 0.000 0.475 172 G N 3.572 112.385 108.800 0.022 0.000 2.684 172 G HA2 0.443 4.407 3.960 0.007 0.000 0.255 172 G HA3 0.443 4.407 3.960 0.007 0.000 0.255 172 G C 0.562 175.464 174.900 0.003 0.000 1.219 172 G CA 0.032 45.130 45.100 -0.003 0.000 0.901 172 G HN 1.054 nan 8.290 nan 0.000 0.548 173 G N -2.633 106.162 108.800 -0.008 0.000 2.594 173 G HA2 0.357 4.322 3.960 0.007 0.000 0.243 173 G HA3 0.357 4.322 3.960 0.007 0.000 0.243 173 G C 0.809 175.712 174.900 0.005 0.000 1.229 173 G CA 0.457 45.555 45.100 -0.003 0.000 0.843 173 G HN 1.456 nan 8.290 nan 0.000 0.578 174 C N 0.104 119.411 119.300 0.012 0.000 4.331 174 C HA -0.138 4.326 4.460 0.007 0.000 0.293 174 C C 1.412 176.427 174.990 0.041 0.000 1.436 174 C CA 0.335 59.366 59.018 0.022 0.000 1.993 174 C CB -2.964 24.784 27.740 0.012 0.000 1.266 174 C HN 0.753 nan 8.230 nan 0.000 0.795 175 S N -0.329 115.402 115.700 0.051 0.000 2.672 175 S HA 0.668 5.142 4.470 0.007 0.000 0.276 175 S C 0.567 175.232 174.600 0.108 0.000 1.207 175 S CA 0.319 58.566 58.200 0.079 0.000 1.002 175 S CB 1.658 64.904 63.200 0.077 0.000 0.998 175 S HN 0.861 nan 8.310 nan 0.000 0.542 176 G N 0.730 109.618 108.800 0.146 0.000 2.728 176 G HA2 0.521 4.485 3.960 0.007 0.000 0.296 176 G HA3 0.521 4.485 3.960 0.007 0.000 0.296 176 G C -1.108 173.873 174.900 0.135 0.000 1.401 176 G CA -0.372 44.845 45.100 0.196 0.000 1.007 176 G HN 0.556 nan 8.290 nan 0.000 0.527 177 V N 2.574 122.568 119.914 0.134 0.000 2.334 177 V HA 0.440 4.564 4.120 0.007 0.000 0.267 177 V C 1.028 177.096 176.094 -0.042 0.000 1.040 177 V CA 0.188 62.523 62.300 0.058 0.000 0.866 177 V CB 0.959 32.836 31.823 0.091 0.000 1.019 177 V HN 0.887 nan 8.190 nan 0.000 0.468 178 A N 4.265 126.908 122.820 -0.296 0.000 2.252 178 A HA 0.331 4.656 4.320 0.007 0.000 0.213 178 A C 0.783 178.265 177.584 -0.170 0.000 1.188 178 A CA 0.303 52.038 52.037 -0.505 0.000 0.863 178 A CB 0.288 18.647 19.000 -1.069 0.000 0.893 178 A HN 0.732 nan 8.150 nan 0.000 0.495 179 Q N -0.550 119.223 119.800 -0.045 0.000 2.683 179 Q HA 0.335 4.679 4.340 0.007 0.000 0.302 179 Q C -1.703 174.369 176.000 0.121 0.000 1.042 179 Q CA -1.120 54.712 55.803 0.048 0.000 0.773 179 Q CB 1.018 29.790 28.738 0.057 0.000 1.508 179 Q HN 0.230 nan 8.270 nan 0.000 0.459 180 D N 0.552 121.060 120.400 0.179 0.000 2.414 180 D HA 0.209 4.853 4.640 0.007 0.000 0.242 180 D C -1.047 175.454 176.300 0.335 0.000 1.129 180 D CA 0.278 54.453 54.000 0.290 0.000 0.885 180 D CB 0.841 41.848 40.800 0.346 0.000 1.198 180 D HN 0.006 nan 8.370 nan 0.000 0.437 181 V N 4.515 124.592 119.914 0.272 0.000 2.357 181 V HA 0.321 4.445 4.120 0.007 0.000 0.284 181 V C -2.136 173.846 176.094 -0.186 0.000 1.018 181 V CA -1.803 60.570 62.300 0.123 0.000 0.841 181 V CB 1.525 33.393 31.823 0.074 0.000 0.991 181 V HN 0.461 nan 8.190 nan 0.000 0.437 182 P HA 0.181 nan 4.420 nan 0.000 0.269 182 P C -2.535 174.391 177.300 -0.624 0.000 1.215 182 P CA -1.163 61.408 63.100 -0.882 0.000 0.780 182 P CB -0.121 31.541 31.700 -0.063 0.000 0.898 183 P HA -0.072 nan 4.420 nan 0.000 0.267 183 P C -0.473 176.442 177.300 -0.642 0.000 1.200 183 P CA 0.561 63.116 63.100 -0.908 0.000 0.772 183 P CB -0.000 30.884 31.700 -1.359 0.000 0.855 184 Y N -2.681 117.506 120.300 -0.188 0.000 4.936 184 Y HA -0.247 4.307 4.550 0.006 0.000 0.266 184 Y C 0.924 176.800 175.900 -0.038 0.000 0.909 184 Y CA 0.742 58.764 58.100 -0.129 0.000 1.828 184 Y CB -2.700 35.655 38.460 -0.175 0.000 1.283 184 Y HN 0.351 nan 8.280 nan 0.000 0.511 185 V N -1.060 118.926 119.914 0.119 0.000 2.834 185 V HA 0.714 4.838 4.120 0.007 0.000 0.313 185 V C 0.671 176.817 176.094 0.087 0.000 1.060 185 V CA -1.433 60.952 62.300 0.141 0.000 0.989 185 V CB 1.994 33.990 31.823 0.289 0.000 1.041 185 V HN 0.071 nan 8.190 nan 0.000 0.459 186 I N 2.852 123.472 120.570 0.084 0.000 2.365 186 I HA 0.677 4.851 4.170 0.007 0.000 0.291 186 I C 0.452 176.674 176.117 0.174 0.000 1.004 186 I CA -0.125 61.235 61.300 0.100 0.000 1.311 186 I CB 0.965 39.016 38.000 0.085 0.000 1.401 186 I HN 1.000 nan 8.210 nan 0.000 0.491 187 A N 7.412 130.327 122.820 0.158 0.000 2.343 187 A HA 0.725 5.049 4.320 0.007 0.000 0.308 187 A C -0.546 177.156 177.584 0.195 0.000 1.092 187 A CA -0.597 51.564 52.037 0.206 0.000 0.751 187 A CB 1.579 20.658 19.000 0.132 0.000 1.203 187 A HN 0.686 nan 8.150 nan 0.000 0.452 188 Q N 0.644 120.636 119.800 0.321 0.000 2.456 188 Q HA 0.720 5.065 4.340 0.007 0.000 0.283 188 Q C 0.078 176.227 176.000 0.248 0.000 1.084 188 Q CA 0.095 55.980 55.803 0.138 0.000 0.801 188 Q CB 2.228 30.813 28.738 -0.255 0.000 1.434 188 Q HN 2.144 nan 8.270 nan 0.000 0.419 189 G N 1.778 110.655 108.800 0.127 0.000 2.685 189 G HA2 -0.178 3.786 3.960 0.007 0.000 0.387 189 G HA3 -0.178 3.786 3.960 0.007 0.000 0.387 189 G C -0.963 174.020 174.900 0.138 0.000 1.324 189 G CA -0.366 44.817 45.100 0.138 0.000 0.878 189 G HN 0.691 nan 8.290 nan 0.000 0.527 190 N N -0.770 118.006 118.700 0.127 0.000 2.571 190 N HA 0.427 5.171 4.740 0.007 0.000 0.286 190 N C -0.290 175.270 175.510 0.084 0.000 1.138 190 N CA -0.415 52.726 53.050 0.152 0.000 0.859 190 N CB 0.510 39.074 38.487 0.128 0.000 1.414 190 N HN 0.753 nan 8.380 nan 0.000 0.529 191 H N 1.155 120.244 119.070 0.032 0.000 2.771 191 H HA 0.381 4.946 4.556 0.015 0.000 0.364 191 H C 0.407 175.766 175.328 0.053 0.000 1.133 191 H CA -0.428 55.635 56.048 0.025 0.000 1.423 191 H CB 0.927 30.682 29.762 -0.012 0.000 1.425 191 H HN 0.639 nan 8.280 nan 0.000 0.606 192 A N 2.377 125.312 122.820 0.191 0.000 2.488 192 A HA 0.219 4.544 4.320 0.007 0.000 0.249 192 A C 0.384 178.038 177.584 0.118 0.000 1.083 192 A CA -0.169 51.962 52.037 0.156 0.000 0.768 192 A CB -0.168 18.909 19.000 0.128 0.000 1.017 192 A HN 0.754 nan 8.150 nan 0.000 0.496 193 T N 1.097 115.720 114.554 0.115 0.000 2.912 193 T HA 0.764 5.119 4.350 0.007 0.000 0.288 193 T C -2.999 171.586 174.700 -0.192 0.000 1.030 193 T CA -2.170 59.882 62.100 -0.081 0.000 1.020 193 T CB 1.847 70.592 68.868 -0.203 0.000 1.056 193 T HN 0.452 nan 8.240 nan 0.000 0.480 194 P HA 0.345 nan 4.420 nan 0.000 0.275 194 P C -1.142 175.857 177.300 -0.502 0.000 1.228 194 P CA -0.496 62.417 63.100 -0.312 0.000 0.786 194 P CB 0.307 31.653 31.700 -0.591 0.000 0.927 195 F N 1.462 121.409 119.950 -0.005 0.000 2.576 195 F HA 0.434 4.959 4.527 -0.005 0.000 0.365 195 F C 1.250 177.001 175.800 -0.082 0.000 1.506 195 F CA 0.209 58.199 58.000 -0.016 0.000 1.113 195 F CB 0.569 39.555 39.000 -0.023 0.000 1.293 195 F HN 0.650 nan 8.300 nan 0.000 0.540 196 G N -0.064 108.689 108.800 -0.078 0.000 2.632 196 G HA2 -0.106 3.859 3.960 0.007 0.000 0.224 196 G HA3 -0.106 3.859 3.960 0.007 0.000 0.224 196 G C -1.198 173.361 174.900 -0.569 0.000 1.341 196 G CA -0.768 43.988 45.100 -0.572 0.000 0.880 196 G HN 0.189 nan 8.290 nan 0.000 0.566 197 V N 0.798 120.433 119.914 -0.466 0.000 2.547 197 V HA 0.503 4.627 4.120 0.007 0.000 0.299 197 V C 0.714 176.737 176.094 -0.118 0.000 1.040 197 V CA -0.412 61.748 62.300 -0.234 0.000 0.913 197 V CB 1.756 33.451 31.823 -0.214 0.000 0.992 197 V HN 0.818 nan 8.190 nan 0.000 0.449 198 N N 2.998 121.667 118.700 -0.052 0.000 2.670 198 N HA 0.122 4.866 4.740 0.007 0.000 0.296 198 N C 0.871 176.332 175.510 -0.081 0.000 1.216 198 N CA 0.299 53.325 53.050 -0.040 0.000 1.123 198 N CB -0.249 38.241 38.487 0.005 0.000 1.459 198 N HN 0.650 nan 8.380 nan 0.000 0.509 199 I N 0.389 120.906 120.570 -0.089 0.000 2.315 199 I HA -0.174 4.000 4.170 0.007 0.000 0.248 199 I C 2.177 178.249 176.117 -0.075 0.000 1.117 199 I CA 0.709 61.949 61.300 -0.100 0.000 1.404 199 I CB 0.025 37.972 38.000 -0.088 0.000 1.071 199 I HN 0.370 nan 8.210 nan 0.000 0.419 200 E N 1.052 121.222 120.200 -0.049 0.000 2.031 200 E HA -0.166 4.189 4.350 0.007 0.000 0.193 200 E C 2.300 178.888 176.600 -0.019 0.000 0.994 200 E CA 1.546 57.929 56.400 -0.028 0.000 0.800 200 E CB -0.589 29.100 29.700 -0.017 0.000 0.752 200 E HN 0.505 nan 8.360 nan 0.000 0.447 201 G N 1.277 110.069 108.800 -0.014 0.000 2.469 201 G HA2 -0.246 3.719 3.960 0.007 0.000 0.219 201 G HA3 -0.246 3.719 3.960 0.007 0.000 0.219 201 G C 1.765 176.658 174.900 -0.012 0.000 1.150 201 G CA 0.852 45.961 45.100 0.013 0.000 0.763 201 G HN 0.211 nan 8.290 nan 0.000 0.561 202 L N -0.135 121.018 121.223 -0.116 0.000 2.141 202 L HA 0.026 4.370 4.340 0.007 0.000 0.209 202 L C 2.772 179.641 176.870 -0.002 0.000 1.094 202 L CA 1.197 55.897 54.840 -0.234 0.000 0.763 202 L CB -0.259 41.479 42.059 -0.534 0.000 0.908 202 L HN 0.208 nan 8.230 nan 0.000 0.437 203 K N 0.035 120.426 120.400 -0.016 0.000 2.103 203 K HA -0.101 4.224 4.320 0.007 0.000 0.204 203 K C 2.311 178.932 176.600 0.035 0.000 1.052 203 K CA 0.804 57.101 56.287 0.016 0.000 0.945 203 K CB 0.179 32.674 32.500 -0.008 0.000 0.722 203 K HN 0.178 nan 8.250 nan 0.000 0.443 204 R N 0.135 120.655 120.500 0.034 0.000 2.115 204 R HA -0.036 4.309 4.340 0.007 0.000 0.226 204 R C 1.959 178.291 176.300 0.053 0.000 1.100 204 R CA 0.963 57.087 56.100 0.040 0.000 0.980 204 R CB -0.152 30.172 30.300 0.042 0.000 0.875 204 R HN 0.171 nan 8.270 nan 0.000 0.445 205 R N -0.360 120.184 120.500 0.073 0.000 2.310 205 R HA 0.083 4.428 4.340 0.007 0.000 0.202 205 R C 0.711 177.038 176.300 0.045 0.000 0.933 205 R CA 0.590 56.726 56.100 0.059 0.000 1.054 205 R CB 0.495 30.813 30.300 0.030 0.000 0.985 205 R HN 0.390 nan 8.270 nan 0.000 0.489 206 G N 0.384 109.227 108.800 0.071 0.000 2.141 206 G HA2 -0.240 3.725 3.960 0.007 0.000 0.195 206 G HA3 -0.240 3.725 3.960 0.007 0.000 0.195 206 G C -0.226 174.636 174.900 -0.062 0.000 1.012 206 G CA -0.737 44.359 45.100 -0.008 0.000 0.696 206 G HN 0.123 nan 8.290 nan 0.000 0.508 207 F N 2.505 122.390 119.950 -0.109 0.000 2.443 207 F HA 0.503 5.035 4.527 0.009 0.000 0.353 207 F C 1.561 177.307 175.800 -0.091 0.000 1.101 207 F CA 0.268 58.194 58.000 -0.123 0.000 1.226 207 F CB 1.114 39.998 39.000 -0.193 0.000 1.140 207 F HN 0.315 nan 8.300 nan 0.000 0.557 208 S N 3.410 119.145 115.700 0.058 0.000 2.593 208 S HA 0.181 4.656 4.470 0.007 0.000 0.269 208 S C 1.419 176.038 174.600 0.032 0.000 1.334 208 S CA -0.730 57.489 58.200 0.031 0.000 1.015 208 S CB 0.924 64.135 63.200 0.019 0.000 0.912 208 S HN 0.808 nan 8.310 nan 0.000 0.541 209 R N 0.735 121.242 120.500 0.011 0.000 2.105 209 R HA -0.161 4.184 4.340 0.007 0.000 0.239 209 R C 1.732 178.016 176.300 -0.027 0.000 1.135 209 R CA 2.039 58.134 56.100 -0.009 0.000 0.967 209 R CB -0.425 29.871 30.300 -0.006 0.000 0.861 209 R HN 0.840 nan 8.270 nan 0.000 0.442 210 E N 0.142 120.341 120.200 -0.002 0.000 2.077 210 E HA -0.138 4.216 4.350 0.007 0.000 0.193 210 E C 1.867 178.389 176.600 -0.130 0.000 0.989 210 E CA 1.504 57.894 56.400 -0.017 0.000 0.800 210 E CB -0.263 29.516 29.700 0.131 0.000 0.746 210 E HN 0.459 nan 8.360 nan 0.000 0.452 211 A N 0.711 123.513 122.820 -0.030 0.000 1.877 211 A HA -0.154 4.170 4.320 0.007 0.000 0.216 211 A C 2.268 179.766 177.584 -0.144 0.000 1.186 211 A CA 1.308 53.324 52.037 -0.035 0.000 0.620 211 A CB -0.702 18.377 19.000 0.131 0.000 0.822 211 A HN 0.197 nan 8.150 nan 0.000 0.443 212 I N -0.270 120.226 120.570 -0.124 0.000 2.226 212 I HA -0.214 3.961 4.170 0.007 0.000 0.245 212 I C 2.475 178.484 176.117 -0.181 0.000 1.100 212 I CA 1.734 62.920 61.300 -0.191 0.000 1.374 212 I CB -0.639 37.277 38.000 -0.140 0.000 1.057 212 I HN 0.248 nan 8.210 nan 0.000 0.413 213 T N 0.677 115.133 114.554 -0.163 0.000 2.821 213 T HA -0.081 4.274 4.350 0.007 0.000 0.267 213 T C 2.051 176.622 174.700 -0.215 0.000 1.046 213 T CA 1.283 63.287 62.100 -0.159 0.000 1.139 213 T CB -0.258 68.531 68.868 -0.132 0.000 0.871 213 T HN 0.463 nan 8.240 nan 0.000 0.454 214 A N 1.050 123.661 122.820 -0.348 0.000 1.929 214 A HA 0.091 4.415 4.320 0.007 0.000 0.216 214 A C 2.258 179.719 177.584 -0.205 0.000 1.176 214 A CA 0.856 52.631 52.037 -0.438 0.000 0.628 214 A CB -0.684 17.760 19.000 -0.926 0.000 0.816 214 A HN 0.488 nan 8.150 nan 0.000 0.444 215 I N -0.789 119.682 120.570 -0.165 0.000 2.226 215 I HA -0.261 3.913 4.170 0.007 0.000 0.245 215 I C 2.715 178.843 176.117 0.017 0.000 1.100 215 I CA 1.287 62.562 61.300 -0.042 0.000 1.374 215 I CB -0.221 37.617 38.000 -0.271 0.000 1.057 215 I HN 0.266 nan 8.210 nan 0.000 0.413 216 R N 0.454 120.927 120.500 -0.045 0.000 2.115 216 R HA -0.108 4.236 4.340 0.007 0.000 0.230 216 R C 2.045 178.372 176.300 0.045 0.000 1.111 216 R CA 1.146 57.249 56.100 0.004 0.000 0.976 216 R CB -0.313 29.953 30.300 -0.056 0.000 0.870 216 R HN 0.396 nan 8.270 nan 0.000 0.445 217 N N 0.783 119.467 118.700 -0.026 0.000 2.188 217 N HA -0.114 4.630 4.740 0.007 0.000 0.184 217 N C 1.628 177.108 175.510 -0.049 0.000 1.018 217 N CA 1.458 54.490 53.050 -0.030 0.000 0.858 217 N CB -0.246 38.203 38.487 -0.062 0.000 0.989 217 N HN 0.208 nan 8.380 nan 0.000 0.426 218 A N 0.223 122.979 122.820 -0.108 0.000 1.930 218 A HA -0.170 4.155 4.320 0.007 0.000 0.217 218 A C 2.135 179.557 177.584 -0.271 0.000 1.175 218 A CA 0.957 52.824 52.037 -0.285 0.000 0.627 218 A CB -0.928 17.722 19.000 -0.583 0.000 0.815 218 A HN 0.403 nan 8.150 nan 0.000 0.443 219 Y N 0.646 120.837 120.300 -0.180 0.000 2.181 219 Y HA -0.194 4.358 4.550 0.004 0.000 0.288 219 Y C 2.265 178.183 175.900 0.029 0.000 1.146 219 Y CA 2.270 60.375 58.100 0.008 0.000 1.164 219 Y CB -0.140 38.396 38.460 0.126 0.000 0.982 219 Y HN 0.248 nan 8.280 nan 0.000 0.515 220 K N -0.077 120.415 120.400 0.154 0.000 2.097 220 K HA -0.158 4.166 4.320 0.007 0.000 0.206 220 K C 1.979 178.554 176.600 -0.042 0.000 1.049 220 K CA 1.604 57.937 56.287 0.076 0.000 0.933 220 K CB -0.252 32.294 32.500 0.077 0.000 0.717 220 K HN 0.358 nan 8.250 nan 0.000 0.442 221 L N 0.541 121.713 121.223 -0.086 0.000 2.056 221 L HA -0.170 4.174 4.340 0.007 0.000 0.207 221 L C 2.234 178.992 176.870 -0.187 0.000 1.078 221 L CA 1.112 55.882 54.840 -0.117 0.000 0.749 221 L CB -0.272 41.718 42.059 -0.114 0.000 0.901 221 L HN 0.155 nan 8.230 nan 0.000 0.433 222 I N -1.912 118.483 120.570 -0.291 0.000 2.193 222 I HA -0.273 3.901 4.170 0.007 0.000 0.240 222 I C 1.905 177.697 176.117 -0.543 0.000 1.084 222 I CA 1.518 62.534 61.300 -0.473 0.000 1.365 222 I CB -0.116 37.493 38.000 -0.652 0.000 1.064 222 I HN 0.135 nan 8.210 nan 0.000 0.410 223 Y N -0.487 119.615 120.300 -0.329 0.000 2.535 223 Y HA 0.180 4.736 4.550 0.010 0.000 0.266 223 Y C 2.115 177.902 175.900 -0.189 0.000 1.088 223 Y CA 0.091 58.002 58.100 -0.316 0.000 1.285 223 Y CB 0.204 38.324 38.460 -0.566 0.000 1.166 223 Y HN -0.084 nan 8.280 nan 0.000 0.525 224 R N -0.690 119.800 120.500 -0.016 0.000 2.373 224 R HA 0.146 4.490 4.340 0.007 0.000 0.221 224 R C 1.954 178.252 176.300 -0.002 0.000 0.893 224 R CA 0.887 56.999 56.100 0.020 0.000 1.049 224 R CB -0.438 29.904 30.300 0.069 0.000 1.119 224 R HN 0.346 nan 8.270 nan 0.000 0.535 225 S N -0.384 115.297 115.700 -0.032 0.000 2.387 225 S HA 0.025 4.500 4.470 0.007 0.000 0.226 225 S C 1.519 176.102 174.600 -0.029 0.000 1.026 225 S CA 1.136 59.317 58.200 -0.032 0.000 0.972 225 S CB -0.008 63.161 63.200 -0.052 0.000 0.814 225 S HN 0.398 nan 8.310 nan 0.000 0.477 226 G N 0.788 109.566 108.800 -0.036 0.000 2.159 226 G HA2 -0.185 3.779 3.960 0.007 0.000 0.227 226 G HA3 -0.185 3.779 3.960 0.007 0.000 0.227 226 G C -0.119 174.757 174.900 -0.040 0.000 0.986 226 G CA 0.104 45.187 45.100 -0.030 0.000 0.651 226 G HN 0.653 nan 8.290 nan 0.000 0.523 227 K N 0.711 121.077 120.400 -0.056 0.000 2.139 227 K HA 0.669 4.994 4.320 0.007 0.000 0.243 227 K C 0.997 177.549 176.600 -0.081 0.000 0.983 227 K CA -0.135 56.114 56.287 -0.063 0.000 0.890 227 K CB 1.068 33.528 32.500 -0.066 0.000 1.090 227 K HN 0.268 nan 8.250 nan 0.000 0.445 228 T N -1.487 113.018 114.554 -0.081 0.000 2.788 228 T HA 0.085 4.439 4.350 0.007 0.000 0.280 228 T C 1.113 175.731 174.700 -0.137 0.000 0.984 228 T CA -0.673 61.369 62.100 -0.097 0.000 0.972 228 T CB 0.482 69.302 68.868 -0.079 0.000 1.039 228 T HN 0.412 nan 8.240 nan 0.000 0.530 229 L N 0.424 121.547 121.223 -0.167 0.000 2.093 229 L HA 0.053 4.397 4.340 0.007 0.000 0.208 229 L C 1.948 178.677 176.870 -0.236 0.000 1.085 229 L CA 1.843 56.534 54.840 -0.249 0.000 0.755 229 L CB -1.086 40.800 42.059 -0.288 0.000 0.904 229 L HN 0.706 nan 8.230 nan 0.000 0.435 230 D N -0.496 119.804 120.400 -0.167 0.000 2.218 230 D HA -0.165 4.480 4.640 0.007 0.000 0.204 230 D C 2.038 178.276 176.300 -0.103 0.000 0.976 230 D CA 1.095 55.017 54.000 -0.129 0.000 0.853 230 D CB 0.110 40.855 40.800 -0.093 0.000 0.939 230 D HN 0.521 nan 8.370 nan 0.000 0.481 231 E N -0.443 119.697 120.200 -0.100 0.000 2.170 231 E HA -0.054 4.300 4.350 0.007 0.000 0.191 231 E C 2.070 178.623 176.600 -0.079 0.000 0.981 231 E CA 0.585 56.939 56.400 -0.076 0.000 0.830 231 E CB 0.367 30.027 29.700 -0.066 0.000 0.775 231 E HN 0.278 nan 8.360 nan 0.000 0.470 232 V N -1.481 118.366 119.914 -0.112 0.000 3.354 232 V HA 0.093 4.217 4.120 0.007 0.000 0.258 232 V C 1.768 177.806 176.094 -0.093 0.000 1.159 232 V CA 0.473 62.710 62.300 -0.106 0.000 1.125 232 V CB -0.044 31.696 31.823 -0.139 0.000 0.774 232 V HN -0.011 nan 8.190 nan 0.000 0.464 233 K N 1.724 122.044 120.400 -0.134 0.000 2.009 233 K HA -0.053 4.271 4.320 0.007 0.000 0.210 233 K C -0.075 176.540 176.600 0.025 0.000 1.049 233 K CA 2.315 58.549 56.287 -0.087 0.000 0.929 233 K CB -1.180 31.230 32.500 -0.149 0.000 0.714 233 K HN 0.526 nan 8.250 nan 0.000 0.440 234 P HA -0.102 nan 4.420 nan 0.000 0.227 234 P C 0.742 178.061 177.300 0.032 0.000 1.161 234 P CA 1.185 64.301 63.100 0.027 0.000 0.788 234 P CB 0.230 31.934 31.700 0.008 0.000 0.822 235 E N -0.021 120.189 120.200 0.016 0.000 2.158 235 E HA -0.051 4.303 4.350 0.007 0.000 0.191 235 E C 2.017 178.639 176.600 0.037 0.000 0.982 235 E CA 0.485 56.895 56.400 0.017 0.000 0.823 235 E CB -0.370 29.326 29.700 -0.006 0.000 0.766 235 E HN 0.151 nan 8.360 nan 0.000 0.468 236 I N 0.634 121.235 120.570 0.051 0.000 2.353 236 I HA -0.195 3.979 4.170 0.007 0.000 0.248 236 I C 2.420 178.615 176.117 0.129 0.000 1.119 236 I CA 0.847 62.198 61.300 0.084 0.000 1.417 236 I CB -0.165 37.913 38.000 0.131 0.000 1.078 236 I HN 0.138 nan 8.210 nan 0.000 0.421 237 A N 1.124 124.023 122.820 0.131 0.000 1.972 237 A HA -0.237 4.087 4.320 0.007 0.000 0.219 237 A C 2.152 179.794 177.584 0.098 0.000 1.169 237 A CA 2.026 54.139 52.037 0.126 0.000 0.635 237 A CB -0.626 18.441 19.000 0.110 0.000 0.810 237 A HN 0.669 nan 8.150 nan 0.000 0.446 238 E N -0.936 119.311 120.200 0.079 0.000 2.447 238 E HA 0.077 4.431 4.350 0.007 0.000 0.195 238 E C 1.626 178.273 176.600 0.078 0.000 1.028 238 E CA 0.404 56.842 56.400 0.063 0.000 0.876 238 E CB -0.227 29.500 29.700 0.044 0.000 0.885 238 E HN 0.387 nan 8.360 nan 0.000 0.500 239 L N 1.245 122.532 121.223 0.106 0.000 2.179 239 L HA 0.154 4.498 4.340 0.007 0.000 0.208 239 L C 2.284 179.287 176.870 0.222 0.000 1.096 239 L CA 1.613 56.552 54.840 0.164 0.000 0.779 239 L CB -0.289 41.853 42.059 0.138 0.000 0.922 239 L HN 0.209 nan 8.230 nan 0.000 0.443 240 A N -1.204 121.722 122.820 0.178 0.000 2.168 240 A HA -0.082 4.242 4.320 0.007 0.000 0.215 240 A C 2.062 179.712 177.584 0.110 0.000 1.152 240 A CA 0.891 53.037 52.037 0.183 0.000 0.716 240 A CB -0.442 18.666 19.000 0.181 0.000 0.794 240 A HN 0.485 nan 8.150 nan 0.000 0.465 241 E N -0.199 120.041 120.200 0.065 0.000 2.077 241 E HA -0.137 4.218 4.350 0.007 0.000 0.193 241 E C 1.840 178.404 176.600 -0.060 0.000 0.989 241 E CA 1.885 58.291 56.400 0.011 0.000 0.800 241 E CB -0.352 29.352 29.700 0.006 0.000 0.746 241 E HN 0.610 nan 8.360 nan 0.000 0.452 242 T N -0.329 114.134 114.554 -0.151 0.000 2.976 242 T HA -0.043 4.311 4.350 0.007 0.000 0.257 242 T C 0.171 174.571 174.700 -0.500 0.000 1.051 242 T CA 0.678 62.523 62.100 -0.425 0.000 1.141 242 T CB -0.069 68.355 68.868 -0.740 0.000 0.881 242 T HN 0.050 nan 8.240 nan 0.000 0.461 243 Y N 0.887 121.214 120.300 0.045 0.000 2.464 243 Y HA 0.375 4.930 4.550 0.008 0.000 0.326 243 Y C -2.177 173.768 175.900 0.076 0.000 0.969 243 Y CA -3.101 55.031 58.100 0.053 0.000 1.270 243 Y CB 1.194 39.685 38.460 0.052 0.000 1.103 243 Y HN 0.016 nan 8.280 nan 0.000 0.491 244 P HA -0.119 nan 4.420 nan 0.000 0.225 244 P C 0.647 178.057 177.300 0.183 0.000 1.148 244 P CA 1.236 64.420 63.100 0.140 0.000 0.779 244 P CB 0.445 32.198 31.700 0.088 0.000 0.780 245 E N -1.097 119.235 120.200 0.221 0.000 2.358 245 E HA -0.054 4.300 4.350 0.007 0.000 0.195 245 E C 1.609 178.396 176.600 0.311 0.000 1.010 245 E CA 0.543 57.100 56.400 0.263 0.000 0.856 245 E CB -0.667 29.176 29.700 0.238 0.000 0.795 245 E HN 0.094 nan 8.360 nan 0.000 0.504 246 V N 0.731 120.836 119.914 0.318 0.000 3.306 246 V HA -0.085 4.039 4.120 0.007 0.000 0.264 246 V C 1.602 177.936 176.094 0.400 0.000 1.149 246 V CA 0.907 63.475 62.300 0.446 0.000 1.143 246 V CB -0.313 31.709 31.823 0.332 0.000 0.767 246 V HN 0.174 nan 8.190 nan 0.000 0.476 247 K N 1.268 121.826 120.400 0.265 0.000 2.209 247 K HA -0.061 4.263 4.320 0.007 0.000 0.204 247 K C 2.281 178.967 176.600 0.142 0.000 1.048 247 K CA 1.263 57.665 56.287 0.190 0.000 0.940 247 K CB -0.326 32.260 32.500 0.144 0.000 0.729 247 K HN 0.481 nan 8.250 nan 0.000 0.451 248 A N 0.825 123.716 122.820 0.119 0.000 1.978 248 A HA -0.152 4.172 4.320 0.007 0.000 0.220 248 A C 1.779 179.242 177.584 -0.201 0.000 1.170 248 A CA 1.235 53.238 52.037 -0.057 0.000 0.636 248 A CB -0.574 18.333 19.000 -0.154 0.000 0.810 248 A HN 0.173 nan 8.150 nan 0.000 0.448 249 F N 0.868 120.766 119.950 -0.086 0.000 2.084 249 F HA -0.144 4.386 4.527 0.006 0.000 0.296 249 F C 2.998 178.400 175.800 -0.664 0.000 1.111 249 F CA 2.008 59.778 58.000 -0.383 0.000 1.224 249 F CB -0.978 37.897 39.000 -0.209 0.000 0.991 249 F HN 0.340 nan 8.300 nan 0.000 0.471 250 T N -2.705 111.851 114.554 0.002 0.000 2.867 250 T HA -0.152 4.202 4.350 0.007 0.000 0.268 250 T C 1.453 176.212 174.700 0.100 0.000 1.057 250 T CA 1.576 63.770 62.100 0.157 0.000 1.136 250 T CB -0.559 68.451 68.868 0.238 0.000 0.874 250 T HN 0.065 nan 8.240 nan 0.000 0.466 251 D N 0.736 121.168 120.400 0.055 0.000 2.117 251 D HA 0.022 4.666 4.640 0.007 0.000 0.198 251 D C 1.484 177.809 176.300 0.041 0.000 0.982 251 D CA 0.656 54.688 54.000 0.054 0.000 0.828 251 D CB -0.522 40.308 40.800 0.051 0.000 0.967 251 D HN 0.472 nan 8.370 nan 0.000 0.464 252 F N 0.412 120.261 119.950 -0.169 0.000 2.171 252 F HA -0.161 4.370 4.527 0.006 0.000 0.300 252 F C 1.710 177.492 175.800 -0.030 0.000 1.090 252 F CA 1.070 58.970 58.000 -0.166 0.000 1.293 252 F CB -0.293 38.523 39.000 -0.307 0.000 1.013 252 F HN -0.164 nan 8.300 nan 0.000 0.486 253 F N 1.048 120.937 119.950 -0.101 0.000 2.216 253 F HA -0.062 4.468 4.527 0.006 0.000 0.300 253 F C 2.646 178.327 175.800 -0.199 0.000 1.085 253 F CA 0.797 58.674 58.000 -0.206 0.000 1.326 253 F CB -1.750 37.259 39.000 0.015 0.000 1.027 253 F HN 0.117 nan 8.300 nan 0.000 0.497 254 A N -0.029 122.828 122.820 0.062 0.000 2.015 254 A HA -0.125 4.199 4.320 0.007 0.000 0.219 254 A C 2.326 179.884 177.584 -0.042 0.000 1.163 254 A CA 1.147 53.195 52.037 0.019 0.000 0.646 254 A CB -0.449 18.574 19.000 0.039 0.000 0.806 254 A HN 0.320 nan 8.150 nan 0.000 0.448 255 R N -0.514 119.924 120.500 -0.104 0.000 2.189 255 R HA 0.101 4.445 4.340 0.007 0.000 0.203 255 R C 0.817 177.021 176.300 -0.161 0.000 1.012 255 R CA 0.485 56.524 56.100 -0.101 0.000 1.015 255 R CB -0.182 30.083 30.300 -0.059 0.000 0.938 255 R HN 0.382 nan 8.270 nan 0.000 0.472 256 S N 0.850 116.348 115.700 -0.337 0.000 2.533 256 S HA 0.013 4.487 4.470 0.007 0.000 0.282 256 S C 1.014 175.535 174.600 -0.132 0.000 1.304 256 S CA 0.201 58.209 58.200 -0.320 0.000 1.063 256 S CB 0.758 63.629 63.200 -0.548 0.000 0.881 256 S HN 0.432 nan 8.310 nan 0.000 0.493 257 T N 2.337 116.852 114.554 -0.066 0.000 3.009 257 T HA 0.325 4.679 4.350 0.007 0.000 0.267 257 T C 1.157 175.836 174.700 -0.035 0.000 0.942 257 T CA -0.531 61.538 62.100 -0.051 0.000 0.883 257 T CB 0.076 68.910 68.868 -0.057 0.000 1.192 257 T HN 0.539 nan 8.240 nan 0.000 0.524 258 R N 1.516 122.018 120.500 0.003 0.000 2.334 258 R HA 0.482 4.826 4.340 0.007 0.000 0.212 258 R C 1.212 177.533 176.300 0.034 0.000 0.897 258 R CA 0.643 56.757 56.100 0.022 0.000 1.056 258 R CB 0.517 30.856 30.300 0.064 0.000 1.046 258 R HN 0.597 nan 8.270 nan 0.000 0.513 259 G N 1.422 110.246 108.800 0.040 0.000 2.746 259 G HA2 -0.228 3.736 3.960 0.007 0.000 0.685 259 G HA3 -0.228 3.736 3.960 0.007 0.000 0.685 259 G C -0.509 174.474 174.900 0.138 0.000 1.350 259 G CA -0.887 44.251 45.100 0.063 0.000 0.837 259 G HN 0.089 nan 8.290 nan 0.000 0.564 260 L N 0.261 121.585 121.223 0.169 0.000 2.399 260 L HA 0.621 4.965 4.340 0.007 0.000 0.266 260 L C 1.424 178.427 176.870 0.223 0.000 1.114 260 L CA -1.024 53.975 54.840 0.264 0.000 0.804 260 L CB 1.049 43.281 42.059 0.289 0.000 1.146 260 L HN 0.716 nan 8.230 nan 0.000 0.451 261 I N -0.426 120.289 120.570 0.241 0.000 2.496 261 I HA 0.403 4.578 4.170 0.007 0.000 0.285 261 I C 0.042 176.249 176.117 0.151 0.000 1.080 261 I CA -0.064 61.328 61.300 0.153 0.000 1.404 261 I CB 0.397 38.458 38.000 0.103 0.000 1.403 261 I HN 0.612 nan 8.210 nan 0.000 0.539 262 R N 0.000 120.547 120.500 0.078 0.000 2.786 262 R HA 0.000 4.344 4.340 0.007 0.000 0.208 262 R CA 0.000 56.120 56.100 0.033 0.000 0.921 262 R CB 0.000 30.372 30.300 0.120 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535