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 2gn7_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APXXXXXXXX NQVIAVEFDT FYXXXXXXWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLY 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.327 176.300 0.045 0.000 2.045 2 D CA 0.000 54.030 54.000 0.050 0.000 0.868 2 D CB 0.000 40.806 40.800 0.010 0.000 0.688 3 S N 0.691 116.440 115.700 0.081 0.000 2.594 3 S HA 0.741 5.032 4.470 -0.298 0.000 0.296 3 S C -1.134 173.536 174.600 0.117 0.000 1.124 3 S CA -0.805 57.442 58.200 0.078 0.000 1.011 3 S CB 2.502 65.728 63.200 0.044 0.000 1.016 3 S HN 0.114 nan 8.310 nan 0.000 0.485 4 L N 1.821 123.132 121.223 0.146 0.000 2.354 4 L HA 0.940 5.101 4.340 -0.298 0.000 0.269 4 L C -0.652 176.287 176.870 0.115 0.000 1.005 4 L CA 0.082 55.032 54.840 0.183 0.000 0.819 4 L CB 2.154 44.380 42.059 0.279 0.000 1.311 4 L HN 0.996 nan 8.230 nan 0.000 0.423 5 S N 3.227 118.967 115.700 0.066 0.000 2.560 5 S HA 0.809 5.100 4.470 -0.298 0.000 0.283 5 S C -1.630 172.909 174.600 -0.102 0.000 1.141 5 S CA -0.446 57.690 58.200 -0.107 0.000 0.902 5 S CB 0.473 63.632 63.200 -0.067 0.000 1.104 5 S HN 0.788 nan 8.310 nan 0.000 0.454 6 F N 0.670 120.513 119.950 -0.178 0.000 2.693 6 F HA 0.904 5.250 4.527 -0.301 0.000 0.309 6 F C -0.307 175.310 175.800 -0.305 0.000 1.129 6 F CA -0.549 57.258 58.000 -0.321 0.000 0.948 6 F CB 0.946 39.590 39.000 -0.595 0.000 1.315 6 F HN 0.767 nan 8.300 nan 0.000 0.447 7 G N 1.005 109.738 108.800 -0.111 0.000 2.719 7 G HA2 0.621 4.402 3.960 -0.298 0.000 0.298 7 G HA3 0.621 4.402 3.960 -0.298 0.000 0.298 7 G C -2.439 172.327 174.900 -0.224 0.000 1.433 7 G CA -0.738 44.316 45.100 -0.076 0.000 1.034 7 G HN 0.485 nan 8.290 nan 0.000 0.517 8 F N 2.511 122.414 119.950 -0.077 0.000 2.359 8 F HA 0.381 4.731 4.527 -0.295 0.000 0.369 8 F C -1.693 173.989 175.800 -0.196 0.000 1.084 8 F CA -2.481 55.391 58.000 -0.214 0.000 1.096 8 F CB 2.520 41.188 39.000 -0.554 0.000 1.335 8 F HN 0.269 nan 8.300 nan 0.000 0.457 9 P HA -0.071 nan 4.420 nan 0.000 0.219 9 P C 0.160 177.466 177.300 0.010 0.000 1.146 9 P CA 1.440 64.556 63.100 0.027 0.000 0.808 9 P CB 0.244 31.953 31.700 0.015 0.000 0.779 10 T N -5.645 108.884 114.554 -0.040 0.000 2.739 10 T HA 0.490 4.660 4.350 -0.298 0.000 0.303 10 T C -1.241 173.389 174.700 -0.118 0.000 1.389 10 T CA -0.693 61.389 62.100 -0.030 0.000 1.001 10 T CB 0.713 69.622 68.868 0.068 0.000 1.436 10 T HN -0.329 nan 8.240 nan 0.000 0.500 11 F N 1.664 121.732 119.950 0.197 0.000 2.371 11 F HA 0.484 4.831 4.527 -0.300 0.000 0.343 11 F C -2.394 173.501 175.800 0.158 0.000 1.150 11 F CA -2.056 56.065 58.000 0.202 0.000 1.220 11 F CB 0.710 39.802 39.000 0.154 0.000 1.475 11 F HN 0.322 nan 8.300 nan 0.000 0.521 12 P HA -0.052 nan 4.420 nan 0.000 0.281 12 P C 1.031 178.442 177.300 0.184 0.000 1.274 12 P CA 0.341 63.554 63.100 0.190 0.000 0.794 12 P CB 0.665 32.451 31.700 0.143 0.000 1.201 13 S N -0.837 114.934 115.700 0.118 0.000 2.470 13 S HA -0.050 4.241 4.470 -0.298 0.000 0.225 13 S C 0.367 175.019 174.600 0.088 0.000 1.006 13 S CA 0.480 58.730 58.200 0.082 0.000 0.934 13 S CB -0.946 62.281 63.200 0.044 0.000 0.778 13 S HN 0.499 nan 8.310 nan 0.000 0.517 14 D N 2.026 122.488 120.400 0.104 0.000 2.638 14 D HA 0.206 4.667 4.640 -0.298 0.000 0.245 14 D C -0.501 175.883 176.300 0.140 0.000 1.176 14 D CA -0.385 53.673 54.000 0.098 0.000 0.996 14 D CB -0.042 40.798 40.800 0.066 0.000 1.012 14 D HN 0.078 nan 8.370 nan 0.000 0.515 15 Q N 1.298 121.217 119.800 0.198 0.000 2.278 15 Q HA 0.235 4.396 4.340 -0.298 0.000 0.257 15 Q C 0.665 176.766 176.000 0.168 0.000 0.928 15 Q CA -0.418 55.532 55.803 0.246 0.000 0.932 15 Q CB 2.285 31.258 28.738 0.390 0.000 1.221 15 Q HN 0.268 nan 8.270 nan 0.000 0.434 16 K N 0.970 121.423 120.400 0.088 0.000 2.367 16 K HA 0.170 4.311 4.320 -0.298 0.000 0.195 16 K C 0.149 176.701 176.600 -0.079 0.000 1.060 16 K CA 0.188 56.482 56.287 0.013 0.000 1.022 16 K CB 0.821 33.315 32.500 -0.010 0.000 0.894 16 K HN 0.391 nan 8.250 nan 0.000 0.540 17 N N 1.028 119.647 118.700 -0.136 0.000 2.389 17 N HA 0.180 4.741 4.740 -0.298 0.000 0.260 17 N C -0.569 174.667 175.510 -0.457 0.000 1.191 17 N CA 0.059 52.865 53.050 -0.407 0.000 0.885 17 N CB 0.984 39.043 38.487 -0.714 0.000 1.162 17 N HN 0.046 nan 8.380 nan 0.000 0.512 18 L N 1.097 122.145 121.223 -0.292 0.000 2.381 18 L HA 0.543 4.704 4.340 -0.298 0.000 0.274 18 L C -0.057 176.523 176.870 -0.483 0.000 0.988 18 L CA -0.588 53.983 54.840 -0.449 0.000 0.824 18 L CB 2.463 44.128 42.059 -0.656 0.000 1.263 18 L HN -0.124 nan 8.230 nan 0.000 0.410 19 I N 3.525 123.859 120.570 -0.394 0.000 2.256 19 I HA 0.153 4.144 4.170 -0.298 0.000 0.294 19 I C -0.467 175.492 176.117 -0.263 0.000 1.127 19 I CA -0.212 60.945 61.300 -0.239 0.000 1.247 19 I CB 0.039 37.949 38.000 -0.151 0.000 1.460 19 I HN 0.354 nan 8.210 nan 0.000 0.511 20 F N 5.131 125.051 119.950 -0.049 0.000 2.506 20 F HA 0.229 4.575 4.527 -0.300 0.000 0.371 20 F C 0.774 176.546 175.800 -0.047 0.000 1.078 20 F CA 0.133 58.102 58.000 -0.052 0.000 1.195 20 F CB 0.387 39.353 39.000 -0.056 0.000 1.099 20 F HN 0.419 nan 8.300 nan 0.000 0.548 21 Q N 1.702 121.570 119.800 0.114 0.000 2.413 21 Q HA 0.636 4.797 4.340 -0.298 0.000 0.276 21 Q C 0.518 176.538 176.000 0.033 0.000 1.099 21 Q CA -0.570 55.261 55.803 0.048 0.000 0.814 21 Q CB 2.447 31.189 28.738 0.008 0.000 1.379 21 Q HN 0.862 nan 8.270 nan 0.000 0.436 22 G N 1.899 110.700 108.800 0.001 0.000 2.531 22 G HA2 -0.289 3.492 3.960 -0.298 0.000 0.274 22 G HA3 -0.289 3.492 3.960 -0.298 0.000 0.274 22 G C -0.202 174.687 174.900 -0.018 0.000 1.159 22 G CA 0.336 45.423 45.100 -0.022 0.000 0.969 22 G HN 0.738 nan 8.290 nan 0.000 0.554 23 D N 1.672 122.053 120.400 -0.032 0.000 2.369 23 D HA 0.438 4.899 4.640 -0.298 0.000 0.211 23 D C 1.355 177.632 176.300 -0.038 0.000 1.077 23 D CA 0.738 54.712 54.000 -0.042 0.000 0.842 23 D CB 0.156 40.924 40.800 -0.054 0.000 0.947 23 D HN 0.885 nan 8.370 nan 0.000 0.509 24 A N 0.817 123.641 122.820 0.008 0.000 2.545 24 A HA 0.429 4.570 4.320 -0.298 0.000 0.253 24 A C 0.679 178.259 177.584 -0.005 0.000 1.074 24 A CA 0.551 52.620 52.037 0.054 0.000 0.760 24 A CB -0.161 18.927 19.000 0.146 0.000 1.005 24 A HN 0.249 nan 8.150 nan 0.000 0.506 25 Q N 0.999 120.720 119.800 -0.132 0.000 2.687 25 Q HA 0.750 4.911 4.340 -0.298 0.000 0.305 25 Q C -0.760 175.099 176.000 -0.235 0.000 1.006 25 Q CA -0.127 55.447 55.803 -0.383 0.000 0.763 25 Q CB 1.296 29.863 28.738 -0.285 0.000 1.506 25 Q HN 1.319 nan 8.270 nan 0.000 0.459 26 I N 1.191 121.610 120.570 -0.252 0.000 2.412 26 I HA 0.763 4.754 4.170 -0.298 0.000 0.296 26 I C -0.379 175.714 176.117 -0.040 0.000 0.987 26 I CA -0.815 60.437 61.300 -0.080 0.000 1.180 26 I CB 0.851 38.850 38.000 -0.001 0.000 1.340 26 I HN 0.756 nan 8.210 nan 0.000 0.455 27 K N 3.498 123.904 120.400 0.010 0.000 2.571 27 K HA 0.404 4.545 4.320 -0.298 0.000 0.252 27 K C -0.493 176.140 176.600 0.054 0.000 0.956 27 K CA -0.784 55.515 56.287 0.020 0.000 0.822 27 K CB 1.449 33.951 32.500 0.003 0.000 1.286 27 K HN 0.666 nan 8.250 nan 0.000 0.439 28 N N 2.209 120.943 118.700 0.058 0.000 2.758 28 N HA -0.182 4.378 4.740 -0.298 0.000 0.248 28 N C -1.189 174.385 175.510 0.106 0.000 1.076 28 N CA 1.011 54.104 53.050 0.072 0.000 0.696 28 N CB -1.285 37.241 38.487 0.065 0.000 0.979 28 N HN 0.956 nan 8.380 nan 0.000 0.550 29 N N -2.019 116.755 118.700 0.124 0.000 2.716 29 N HA -0.175 4.386 4.740 -0.298 0.000 0.250 29 N C -0.203 175.469 175.510 0.270 0.000 1.033 29 N CA 1.363 54.523 53.050 0.182 0.000 0.727 29 N CB -0.851 37.723 38.487 0.145 0.000 0.950 29 N HN 0.813 nan 8.380 nan 0.000 0.541 30 A N -1.498 121.473 122.820 0.251 0.000 2.609 30 A HA 0.754 4.895 4.320 -0.298 0.000 0.291 30 A C -0.772 176.853 177.584 0.068 0.000 1.096 30 A CA -0.653 51.552 52.037 0.279 0.000 0.684 30 A CB 1.476 20.593 19.000 0.195 0.000 1.282 30 A HN 0.085 nan 8.150 nan 0.000 0.412 31 V N 2.414 122.236 119.914 -0.153 0.000 2.364 31 V HA 0.270 4.211 4.120 -0.298 0.000 0.272 31 V C -0.389 175.633 176.094 -0.119 0.000 1.036 31 V CA -0.396 61.741 62.300 -0.272 0.000 0.880 31 V CB 1.209 32.640 31.823 -0.653 0.000 0.991 31 V HN 0.752 nan 8.190 nan 0.000 0.460 32 Q N 5.215 124.982 119.800 -0.056 0.000 2.678 32 Q HA 0.309 4.470 4.340 -0.298 0.000 0.222 32 Q C 1.155 177.141 176.000 -0.023 0.000 1.281 32 Q CA -0.110 55.683 55.803 -0.016 0.000 0.994 32 Q CB 0.861 29.592 28.738 -0.012 0.000 1.452 32 Q HN 0.719 nan 8.270 nan 0.000 0.570 33 L N 0.409 121.610 121.223 -0.037 0.000 2.021 33 L HA -0.190 3.971 4.340 -0.298 0.000 0.215 33 L C 1.311 178.136 176.870 -0.075 0.000 1.074 33 L CA 1.570 56.373 54.840 -0.062 0.000 0.760 33 L CB -0.652 41.347 42.059 -0.100 0.000 0.889 33 L HN 0.420 nan 8.230 nan 0.000 0.433 34 T N -1.561 112.964 114.554 -0.049 0.000 2.934 34 T HA 0.368 4.539 4.350 -0.298 0.000 0.283 34 T C -0.221 174.478 174.700 -0.001 0.000 1.005 34 T CA -1.027 61.042 62.100 -0.052 0.000 1.041 34 T CB 1.842 70.716 68.868 0.011 0.000 1.042 34 T HN 0.168 nan 8.240 nan 0.000 0.505 35 K N 0.552 120.939 120.400 -0.022 0.000 2.144 35 K HA 0.552 4.693 4.320 -0.298 0.000 0.270 35 K C -0.160 176.429 176.600 -0.018 0.000 1.005 35 K CA -0.654 55.616 56.287 -0.027 0.000 0.932 35 K CB 0.830 33.300 32.500 -0.050 0.000 1.021 35 K HN 0.823 nan 8.250 nan 0.000 0.462 36 T N -0.837 113.704 114.554 -0.020 0.000 2.926 36 T HA 0.323 4.494 4.350 -0.298 0.000 0.289 36 T C -0.489 174.189 174.700 -0.036 0.000 1.054 36 T CA -0.906 61.183 62.100 -0.018 0.000 1.015 36 T CB 1.252 70.125 68.868 0.008 0.000 1.167 36 T HN 0.753 nan 8.240 nan 0.000 0.526 37 D N -0.169 120.209 120.400 -0.037 0.000 2.478 37 D HA 0.286 4.747 4.640 -0.298 0.000 0.269 37 D C 1.578 177.863 176.300 -0.025 0.000 1.232 37 D CA -0.264 53.713 54.000 -0.038 0.000 1.059 37 D CB 0.192 40.966 40.800 -0.044 0.000 1.104 37 D HN 0.542 nan 8.370 nan 0.000 0.566 38 S N -1.176 114.510 115.700 -0.024 0.000 2.500 38 S HA -0.189 4.102 4.470 -0.298 0.000 0.239 38 S C 0.781 175.376 174.600 -0.009 0.000 0.989 38 S CA 0.771 58.960 58.200 -0.017 0.000 0.951 38 S CB -0.961 62.229 63.200 -0.017 0.000 0.759 38 S HN 0.567 nan 8.310 nan 0.000 0.523 39 N N 0.730 119.426 118.700 -0.007 0.000 2.280 39 N HA 0.311 4.872 4.740 -0.298 0.000 0.192 39 N C 0.888 176.403 175.510 0.008 0.000 1.109 39 N CA 0.148 53.199 53.050 0.002 0.000 0.855 39 N CB 0.367 38.857 38.487 0.004 0.000 0.974 39 N HN 0.573 nan 8.380 nan 0.000 0.482 40 G N 1.366 110.169 108.800 0.005 0.000 2.137 40 G HA2 -0.224 3.557 3.960 -0.298 0.000 0.237 40 G HA3 -0.224 3.557 3.960 -0.298 0.000 0.237 40 G C -0.555 174.359 174.900 0.025 0.000 1.002 40 G CA -0.371 44.737 45.100 0.014 0.000 0.702 40 G HN 0.280 nan 8.290 nan 0.000 0.515 41 N N 1.393 120.105 118.700 0.019 0.000 2.443 41 N HA 0.480 5.041 4.740 -0.298 0.000 0.295 41 N C -2.365 173.161 175.510 0.028 0.000 1.076 41 N CA -1.367 51.707 53.050 0.040 0.000 0.919 41 N CB 2.098 40.610 38.487 0.042 0.000 1.176 41 N HN 0.158 nan 8.380 nan 0.000 0.487 42 P HA 0.005 nan 4.420 nan 0.000 0.269 42 P C -0.158 177.031 177.300 -0.185 0.000 1.215 42 P CA -0.112 63.045 63.100 0.095 0.000 0.780 42 P CB 0.915 32.799 31.700 0.307 0.000 0.898 43 V N -1.362 118.365 119.914 -0.312 0.000 3.145 43 V HA 0.922 4.863 4.120 -0.298 0.000 0.311 43 V C -0.197 175.580 176.094 -0.528 0.000 1.238 43 V CA -1.134 60.790 62.300 -0.627 0.000 1.066 43 V CB 0.954 32.595 31.823 -0.304 0.000 1.144 43 V HN 0.709 nan 8.190 nan 0.000 0.465 44 A N -0.710 121.873 122.820 -0.396 0.000 2.247 44 A HA 0.844 4.985 4.320 -0.298 0.000 0.313 44 A C 1.044 178.596 177.584 -0.053 0.000 1.109 44 A CA -0.035 51.944 52.037 -0.097 0.000 0.890 44 A CB -0.264 18.723 19.000 -0.022 0.000 1.239 44 A HN 2.937 nan 8.150 nan 0.000 0.506 45 S N -1.127 114.567 115.700 -0.009 0.000 3.242 45 S HA 0.185 4.476 4.470 -0.298 0.000 0.357 45 S C 0.255 174.829 174.600 -0.044 0.000 0.897 45 S CA 1.334 59.519 58.200 -0.025 0.000 1.349 45 S CB -1.561 61.623 63.200 -0.027 0.000 0.981 45 S HN 2.374 nan 8.310 nan 0.000 0.558 46 T N -0.659 113.865 114.554 -0.051 0.000 3.087 46 T HA 0.797 4.968 4.350 -0.298 0.000 0.351 46 T C -0.717 173.923 174.700 -0.100 0.000 1.520 46 T CA 0.563 62.622 62.100 -0.068 0.000 1.111 46 T CB 0.852 69.682 68.868 -0.063 0.000 1.353 46 T HN 2.078 nan 8.240 nan 0.000 0.481 47 V N 1.290 121.141 119.914 -0.107 0.000 2.925 47 V HA 1.027 4.968 4.120 -0.298 0.000 0.311 47 V C 0.119 176.142 176.094 -0.118 0.000 1.104 47 V CA -0.290 61.926 62.300 -0.140 0.000 0.954 47 V CB 2.139 33.881 31.823 -0.134 0.000 1.022 47 V HN 1.309 nan 8.190 nan 0.000 0.427 48 G N 2.833 111.552 108.800 -0.135 0.000 2.746 48 G HA2 0.786 4.567 3.960 -0.298 0.000 0.297 48 G HA3 0.786 4.567 3.960 -0.298 0.000 0.297 48 G C -1.127 173.729 174.900 -0.073 0.000 1.426 48 G CA -0.707 44.344 45.100 -0.083 0.000 0.989 48 G HN 0.894 nan 8.290 nan 0.000 0.520 49 R N 0.587 121.074 120.500 -0.021 0.000 2.817 49 R HA 0.721 4.882 4.340 -0.298 0.000 0.268 49 R C -0.882 175.421 176.300 0.006 0.000 1.027 49 R CA -1.022 55.089 56.100 0.019 0.000 0.928 49 R CB 2.499 32.830 30.300 0.051 0.000 1.228 49 R HN 0.645 nan 8.270 nan 0.000 0.469 50 I N -1.060 119.495 120.570 -0.024 0.000 2.894 50 I HA 0.607 4.597 4.170 -0.298 0.000 0.302 50 I C -1.514 174.521 176.117 -0.137 0.000 1.188 50 I CA -1.115 60.075 61.300 -0.184 0.000 1.014 50 I CB 1.900 39.703 38.000 -0.329 0.000 1.242 50 I HN 0.556 nan 8.210 nan 0.000 0.430 51 L N 3.265 124.385 121.223 -0.172 0.000 2.424 51 L HA 0.488 4.649 4.340 -0.298 0.000 0.258 51 L C -1.289 175.556 176.870 -0.043 0.000 0.995 51 L CA -0.635 54.145 54.840 -0.100 0.000 0.821 51 L CB 2.865 44.848 42.059 -0.127 0.000 1.383 51 L HN 0.578 nan 8.230 nan 0.000 0.410 52 F N 0.930 120.839 119.950 -0.068 0.000 2.390 52 F HA 0.217 4.564 4.527 -0.300 0.000 0.361 52 F C 1.464 177.157 175.800 -0.178 0.000 1.124 52 F CA 0.137 58.020 58.000 -0.195 0.000 1.149 52 F CB 1.223 39.967 39.000 -0.427 0.000 1.160 52 F HN 0.593 nan 8.300 nan 0.000 0.501 53 S N 3.635 119.018 115.700 -0.530 0.000 2.412 53 S HA -0.307 3.984 4.470 -0.298 0.000 0.246 53 S C 1.135 175.650 174.600 -0.141 0.000 1.073 53 S CA 1.617 59.619 58.200 -0.330 0.000 1.186 53 S CB -0.844 62.115 63.200 -0.402 0.000 1.084 53 S HN 0.827 nan 8.310 nan 0.000 0.434 54 A N 2.591 125.361 122.820 -0.083 0.000 2.545 54 A HA 0.192 4.333 4.320 -0.298 0.000 0.253 54 A C 0.405 178.141 177.584 0.255 0.000 1.074 54 A CA 0.042 52.184 52.037 0.173 0.000 0.760 54 A CB -0.062 19.170 19.000 0.386 0.000 1.005 54 A HN 0.531 nan 8.150 nan 0.000 0.506 55 Q N 0.803 120.716 119.800 0.188 0.000 2.394 55 Q HA 0.434 4.595 4.340 -0.298 0.000 0.248 55 Q C -0.592 175.638 176.000 0.383 0.000 0.992 55 Q CA -0.294 55.660 55.803 0.251 0.000 0.888 55 Q CB 1.216 30.097 28.738 0.239 0.000 1.257 55 Q HN 0.542 nan 8.270 nan 0.000 0.462 56 V N 1.028 121.129 119.914 0.312 0.000 2.417 56 V HA 0.132 4.073 4.120 -0.298 0.000 0.291 56 V C -0.485 175.687 176.094 0.131 0.000 1.024 56 V CA -0.644 61.812 62.300 0.260 0.000 0.861 56 V CB 1.216 33.152 31.823 0.189 0.000 0.985 56 V HN 0.739 nan 8.190 nan 0.000 0.436 57 H N 3.901 122.816 119.070 -0.258 0.000 3.004 57 H HA 0.171 4.548 4.556 -0.299 0.000 0.267 57 H C 0.776 175.910 175.328 -0.324 0.000 1.165 57 H CA -0.669 54.871 56.048 -0.848 0.000 1.450 57 H CB 1.010 30.049 29.762 -1.205 0.000 1.488 57 H HN 0.617 nan 8.280 nan 0.000 0.478 58 L N 7.391 128.613 121.223 -0.001 0.000 2.313 58 L HA 0.043 4.204 4.340 -0.298 0.000 0.214 58 L C -0.263 176.803 176.870 0.326 0.000 1.119 58 L CA 0.693 55.667 54.840 0.223 0.000 0.809 58 L CB -0.112 42.151 42.059 0.340 0.000 0.933 58 L HN 0.661 nan 8.230 nan 0.000 0.449 59 W N -1.714 119.493 121.300 -0.155 0.000 2.929 59 W HA 0.410 4.891 4.660 -0.299 0.000 0.363 59 W C -1.269 175.074 176.519 -0.294 0.000 1.168 59 W CA -0.928 56.305 57.345 -0.186 0.000 1.163 59 W CB 0.461 29.895 29.460 -0.044 0.000 1.455 59 W HN -0.103 nan 8.180 nan 0.000 0.568 60 E N 2.068 122.182 120.200 -0.143 0.000 2.502 60 E HA 0.087 4.258 4.350 -0.298 0.000 0.261 60 E C 0.846 177.447 176.600 0.001 0.000 0.974 60 E CA -0.380 55.861 56.400 -0.266 0.000 0.795 60 E CB 1.464 30.959 29.700 -0.342 0.000 1.385 60 E HN 0.424 nan 8.360 nan 0.000 0.400 61 K N 2.115 122.510 120.400 -0.007 0.000 2.218 61 K HA -0.155 3.986 4.320 -0.298 0.000 0.205 61 K C 1.335 178.007 176.600 0.120 0.000 1.046 61 K CA 1.701 58.112 56.287 0.208 0.000 0.933 61 K CB 0.010 32.636 32.500 0.210 0.000 0.728 61 K HN 0.427 nan 8.250 nan 0.000 0.454 62 S N 0.571 116.305 115.700 0.056 0.000 2.361 62 S HA -0.116 4.175 4.470 -0.298 0.000 0.214 62 S C 1.666 176.321 174.600 0.091 0.000 1.034 62 S CA 2.093 60.334 58.200 0.068 0.000 1.025 62 S CB -0.379 62.855 63.200 0.057 0.000 0.996 62 S HN 0.587 nan 8.310 nan 0.000 0.422 63 S N 0.391 116.141 115.700 0.083 0.000 2.720 63 S HA 0.178 4.469 4.470 -0.298 0.000 0.222 63 S C 0.869 175.569 174.600 0.168 0.000 0.958 63 S CA 1.056 59.346 58.200 0.151 0.000 0.943 63 S CB -0.298 62.966 63.200 0.107 0.000 0.779 63 S HN 0.748 nan 8.310 nan 0.000 0.526 64 S N 0.453 116.234 115.700 0.136 0.000 3.270 64 S HA -0.230 4.061 4.470 -0.298 0.000 0.330 64 S C 0.369 175.052 174.600 0.139 0.000 1.222 64 S CA 0.641 58.940 58.200 0.165 0.000 0.971 64 S CB -1.316 61.979 63.200 0.158 0.000 1.007 64 S HN 0.815 nan 8.310 nan 0.000 0.614 65 R N -0.112 120.410 120.500 0.036 0.000 2.560 65 R HA 0.554 4.715 4.340 -0.298 0.000 0.270 65 R C -0.218 176.104 176.300 0.036 0.000 1.074 65 R CA -0.128 55.925 56.100 -0.078 0.000 1.140 65 R CB 0.973 31.059 30.300 -0.357 0.000 1.073 65 R HN 0.169 nan 8.270 nan 0.000 0.527 66 V N 1.283 121.216 119.914 0.030 0.000 2.656 66 V HA 0.390 4.331 4.120 -0.298 0.000 0.307 66 V C -0.196 175.960 176.094 0.103 0.000 1.051 66 V CA -1.115 61.277 62.300 0.153 0.000 0.893 66 V CB 1.796 33.730 31.823 0.186 0.000 0.999 66 V HN 0.931 nan 8.190 nan 0.000 0.426 67 A N 3.043 125.974 122.820 0.186 0.000 2.450 67 A HA 0.445 4.586 4.320 -0.298 0.000 0.255 67 A C 0.233 177.960 177.584 0.239 0.000 1.096 67 A CA 0.022 52.165 52.037 0.177 0.000 0.778 67 A CB -0.254 18.889 19.000 0.238 0.000 1.031 67 A HN 0.938 nan 8.150 nan 0.000 0.494 68 N N 2.477 121.222 118.700 0.074 0.000 2.678 68 N HA 0.468 5.029 4.740 -0.298 0.000 0.231 68 N C -0.542 174.953 175.510 -0.026 0.000 1.038 68 N CA -0.551 52.454 53.050 -0.074 0.000 0.932 68 N CB -0.107 38.294 38.487 -0.144 0.000 1.176 68 N HN 0.484 nan 8.380 nan 0.000 0.511 69 F N 0.914 120.871 119.950 0.011 0.000 2.476 69 F HA 0.694 5.038 4.527 -0.304 0.000 0.358 69 F C -0.171 175.511 175.800 -0.197 0.000 1.091 69 F CA -0.924 56.979 58.000 -0.162 0.000 1.131 69 F CB 0.527 39.386 39.000 -0.234 0.000 1.653 69 F HN 0.372 nan 8.300 nan 0.000 0.518 70 Q N 0.283 120.134 119.800 0.086 0.000 2.518 70 Q HA 0.387 4.548 4.340 -0.298 0.000 0.254 70 Q C -2.101 173.866 176.000 -0.055 0.000 0.962 70 Q CA -0.447 55.360 55.803 0.006 0.000 0.982 70 Q CB 1.711 30.391 28.738 -0.097 0.000 1.516 70 Q HN 1.010 nan 8.270 nan 0.000 0.426 71 S N 2.943 118.705 115.700 0.103 0.000 2.733 71 S HA 0.424 4.715 4.470 -0.298 0.000 0.294 71 S C -1.516 173.173 174.600 0.148 0.000 1.149 71 S CA -0.360 57.946 58.200 0.177 0.000 1.034 71 S CB 1.630 64.914 63.200 0.141 0.000 1.015 71 S HN 0.623 nan 8.310 nan 0.000 0.486 72 Q N 3.533 123.488 119.800 0.258 0.000 2.297 72 Q HA 0.859 5.020 4.340 -0.298 0.000 0.268 72 Q C -1.245 174.998 176.000 0.406 0.000 1.045 72 Q CA -0.792 55.092 55.803 0.135 0.000 0.861 72 Q CB 1.288 30.073 28.738 0.079 0.000 1.344 72 Q HN 0.737 nan 8.270 nan 0.000 0.452 73 F N -2.234 117.835 119.950 0.198 0.000 2.878 73 F HA 0.601 4.933 4.527 -0.325 0.000 0.322 73 F C -1.932 173.940 175.800 0.121 0.000 1.154 73 F CA -0.953 57.177 58.000 0.217 0.000 0.896 73 F CB 0.743 39.883 39.000 0.233 0.000 1.313 73 F HN 0.362 nan 8.300 nan 0.000 0.451 74 S N 0.864 116.817 115.700 0.421 0.000 2.546 74 S HA 0.887 5.178 4.470 -0.298 0.000 0.274 74 S C -1.572 173.224 174.600 0.327 0.000 1.121 74 S CA -0.631 57.700 58.200 0.218 0.000 0.887 74 S CB 2.047 65.301 63.200 0.089 0.000 1.094 74 S HN 1.115 nan 8.310 nan 0.000 0.474 75 F N -0.593 119.403 119.950 0.076 0.000 2.668 75 F HA 0.893 5.210 4.527 -0.351 0.000 0.309 75 F C -0.517 175.319 175.800 0.060 0.000 1.117 75 F CA -0.916 57.109 58.000 0.041 0.000 0.951 75 F CB 0.938 39.927 39.000 -0.018 0.000 1.323 75 F HN 0.549 nan 8.300 nan 0.000 0.451 76 S N 1.328 117.156 115.700 0.214 0.000 2.632 76 S HA 0.909 5.200 4.470 -0.298 0.000 0.289 76 S C -1.517 173.214 174.600 0.218 0.000 1.115 76 S CA -0.970 57.310 58.200 0.133 0.000 0.889 76 S CB 2.108 65.364 63.200 0.093 0.000 1.116 76 S HN 0.864 nan 8.310 nan 0.000 0.486 77 L N 0.893 122.204 121.223 0.147 0.000 2.441 77 L HA 0.572 4.733 4.340 -0.298 0.000 0.270 77 L C -0.740 176.148 176.870 0.031 0.000 0.973 77 L CA -0.556 54.327 54.840 0.071 0.000 0.842 77 L CB 1.930 44.041 42.059 0.086 0.000 1.239 77 L HN 0.629 nan 8.230 nan 0.000 0.406 78 K N 1.997 122.411 120.400 0.023 0.000 2.259 78 K HA 0.776 4.917 4.320 -0.298 0.000 0.252 78 K C -0.832 175.794 176.600 0.044 0.000 0.936 78 K CA -0.570 55.735 56.287 0.030 0.000 0.810 78 K CB 2.608 35.132 32.500 0.041 0.000 1.143 78 K HN 0.486 nan 8.250 nan 0.000 0.427 79 S N 1.652 117.371 115.700 0.031 0.000 2.543 79 S HA 0.337 4.628 4.470 -0.298 0.000 0.274 79 S C -2.308 172.298 174.600 0.010 0.000 1.149 79 S CA -1.116 57.107 58.200 0.037 0.000 0.866 79 S CB 1.356 64.530 63.200 -0.044 0.000 1.111 79 S HN 0.478 nan 8.310 nan 0.000 0.457 80 P HA 0.111 nan 4.420 nan 0.000 0.229 80 P C 0.246 177.527 177.300 -0.033 0.000 1.160 80 P CA 0.313 63.427 63.100 0.023 0.000 0.777 80 P CB 0.021 31.767 31.700 0.078 0.000 0.814 81 L N 0.704 121.861 121.223 -0.109 0.000 2.436 81 L HA 0.105 4.265 4.340 -0.298 0.000 0.265 81 L C 2.030 178.847 176.870 -0.090 0.000 1.168 81 L CA -0.118 54.637 54.840 -0.141 0.000 0.815 81 L CB 0.647 42.533 42.059 -0.288 0.000 1.109 81 L HN -0.058 nan 8.230 nan 0.000 0.462 82 S N -0.055 115.605 115.700 -0.067 0.000 2.478 82 S HA -0.076 4.214 4.470 -0.298 0.000 0.222 82 S C 0.866 175.440 174.600 -0.043 0.000 1.008 82 S CA 0.391 58.563 58.200 -0.046 0.000 0.928 82 S CB -0.429 62.752 63.200 -0.032 0.000 0.781 82 S HN 0.869 nan 8.310 nan 0.000 0.518 83 N N 0.905 119.577 118.700 -0.048 0.000 2.458 83 N HA 0.331 4.892 4.740 -0.298 0.000 0.274 83 N C 0.602 176.096 175.510 -0.027 0.000 1.242 83 N CA -0.487 52.550 53.050 -0.022 0.000 0.904 83 N CB 0.290 38.775 38.487 -0.003 0.000 1.206 83 N HN 0.305 nan 8.380 nan 0.000 0.510 84 G N 0.144 108.907 108.800 -0.062 0.000 2.460 84 G HA2 0.339 4.120 3.960 -0.298 0.000 0.230 84 G HA3 0.339 4.120 3.960 -0.298 0.000 0.230 84 G C -0.217 174.706 174.900 0.038 0.000 1.248 84 G CA 0.188 45.247 45.100 -0.069 0.000 0.863 84 G HN 0.551 nan 8.290 nan 0.000 0.549 85 A N 0.973 123.834 122.820 0.068 0.000 2.567 85 A HA 0.720 4.861 4.320 -0.298 0.000 0.289 85 A C 0.313 177.997 177.584 0.166 0.000 1.177 85 A CA -0.421 51.707 52.037 0.152 0.000 0.694 85 A CB 1.108 20.204 19.000 0.159 0.000 1.292 85 A HN 0.490 nan 8.150 nan 0.000 0.425 86 D N -0.571 119.891 120.400 0.103 0.000 2.423 86 D HA 0.400 4.861 4.640 -0.298 0.000 0.212 86 D C 0.708 177.087 176.300 0.132 0.000 1.060 86 D CA 1.515 55.454 54.000 -0.102 0.000 0.872 86 D CB 1.262 41.619 40.800 -0.737 0.000 1.012 86 D HN 1.233 nan 8.370 nan 0.000 0.503 87 G N 1.046 110.036 108.800 0.316 0.000 2.339 87 G HA2 0.099 3.880 3.960 -0.298 0.000 0.381 87 G HA3 0.099 3.880 3.960 -0.298 0.000 0.381 87 G C -1.782 173.257 174.900 0.232 0.000 1.400 87 G CA -0.839 44.468 45.100 0.345 0.000 1.002 87 G HN 0.090 nan 8.290 nan 0.000 0.633 88 I N 0.222 120.886 120.570 0.157 0.000 2.648 88 I HA 0.849 4.840 4.170 -0.298 0.000 0.304 88 I C 0.026 176.137 176.117 -0.010 0.000 1.009 88 I CA -0.910 60.359 61.300 -0.052 0.000 1.114 88 I CB 1.881 39.638 38.000 -0.404 0.000 1.293 88 I HN 1.556 nan 8.210 nan 0.000 0.449 89 A N 6.084 128.919 122.820 0.025 0.000 2.456 89 A HA 0.438 4.579 4.320 -0.298 0.000 0.288 89 A C -1.284 176.396 177.584 0.160 0.000 1.042 89 A CA -0.422 51.701 52.037 0.144 0.000 0.738 89 A CB 0.728 19.761 19.000 0.056 0.000 1.266 89 A HN 0.631 nan 8.150 nan 0.000 0.407 90 F N 3.901 123.854 119.950 0.006 0.000 2.471 90 F HA 0.687 5.026 4.527 -0.314 0.000 0.353 90 F C -0.468 175.280 175.800 -0.086 0.000 1.113 90 F CA -0.455 57.296 58.000 -0.416 0.000 1.262 90 F CB 0.341 39.123 39.000 -0.363 0.000 1.146 90 F HN 0.637 nan 8.300 nan 0.000 0.578 91 F N 4.039 123.193 119.950 -1.327 0.000 2.745 91 F HA 0.754 5.099 4.527 -0.304 0.000 0.316 91 F C -2.026 173.203 175.800 -0.951 0.000 1.155 91 F CA -2.072 55.377 58.000 -0.919 0.000 0.937 91 F CB 1.048 39.739 39.000 -0.515 0.000 1.361 91 F HN 0.251 nan 8.300 nan 0.000 0.472 92 I N 1.896 122.168 120.570 -0.497 0.000 2.540 92 I HA 0.692 4.683 4.170 -0.298 0.000 0.280 92 I C -0.596 175.435 176.117 -0.142 0.000 1.083 92 I CA -0.724 60.313 61.300 -0.438 0.000 1.080 92 I CB 1.277 39.088 38.000 -0.314 0.000 1.205 92 I HN 1.009 nan 8.210 nan 0.000 0.459 93 A N 6.928 129.691 122.820 -0.096 0.000 2.344 93 A HA 0.980 5.121 4.320 -0.298 0.000 0.307 93 A C -2.813 174.770 177.584 -0.002 0.000 1.151 93 A CA -1.955 50.093 52.037 0.018 0.000 0.842 93 A CB 1.098 20.173 19.000 0.125 0.000 1.350 93 A HN 0.341 nan 8.150 nan 0.000 0.459 94 P HA 0.172 nan 4.420 nan 0.000 0.270 94 P C -2.032 175.279 177.300 0.019 0.000 1.223 94 P CA -0.780 62.343 63.100 0.039 0.000 0.785 94 P CB 0.118 31.844 31.700 0.043 0.000 0.923 95 P HA -0.207 nan 4.420 nan 0.000 0.218 95 P C 0.596 177.888 177.300 -0.014 0.000 1.146 95 P CA 1.545 64.648 63.100 0.004 0.000 0.813 95 P CB -0.192 31.514 31.700 0.010 0.000 0.778 96 D N -3.100 117.295 120.400 -0.009 0.000 2.354 96 D HA -0.018 4.443 4.640 -0.298 0.000 0.209 96 D C 0.564 176.855 176.300 -0.014 0.000 1.015 96 D CA 0.258 54.249 54.000 -0.016 0.000 0.867 96 D CB -1.480 39.311 40.800 -0.015 0.000 0.933 96 D HN -0.051 nan 8.370 nan 0.000 0.520 97 T N 0.618 115.169 114.554 -0.005 0.000 2.923 97 T HA 0.268 4.438 4.350 -0.298 0.000 0.304 97 T C -0.029 174.666 174.700 -0.009 0.000 1.044 97 T CA 0.725 62.821 62.100 -0.006 0.000 1.141 97 T CB 0.019 68.901 68.868 0.024 0.000 1.023 97 T HN 0.436 nan 8.240 nan 0.000 0.533 98 T N 2.829 117.363 114.554 -0.032 0.000 2.956 98 T HA 0.478 4.649 4.350 -0.298 0.000 0.312 98 T C 0.080 174.739 174.700 -0.068 0.000 1.151 98 T CA -1.014 61.064 62.100 -0.037 0.000 1.024 98 T CB 0.568 69.416 68.868 -0.032 0.000 1.140 98 T HN 0.654 nan 8.240 nan 0.000 0.473 99 I N 3.033 123.555 120.570 -0.080 0.000 3.398 99 I HA -0.061 3.930 4.170 -0.298 0.000 0.341 99 I C -1.902 174.155 176.117 -0.101 0.000 1.242 99 I CA -0.487 60.745 61.300 -0.114 0.000 1.442 99 I CB -0.399 37.544 38.000 -0.095 0.000 1.342 99 I HN 0.501 nan 8.210 nan 0.000 0.488 100 P HA 0.008 nan 4.420 nan 0.000 0.269 100 P C -0.178 177.082 177.300 -0.066 0.000 1.209 100 P CA -0.152 62.894 63.100 -0.090 0.000 0.776 100 P CB 0.646 32.282 31.700 -0.107 0.000 0.876 101 S N 1.849 117.522 115.700 -0.045 0.000 2.549 101 S HA 0.349 4.640 4.470 -0.298 0.000 0.283 101 S C 1.239 175.821 174.600 -0.029 0.000 1.320 101 S CA 0.589 58.768 58.200 -0.035 0.000 1.058 101 S CB -1.029 62.157 63.200 -0.025 0.000 0.882 101 S HN 0.886 nan 8.310 nan 0.000 0.498 102 G N 3.235 112.017 108.800 -0.030 0.000 2.341 102 G HA2 -0.254 3.527 3.960 -0.298 0.000 0.292 102 G HA3 -0.254 3.527 3.960 -0.298 0.000 0.292 102 G C 0.403 175.286 174.900 -0.027 0.000 1.021 102 G CA 0.648 45.733 45.100 -0.025 0.000 0.905 102 G HN 1.530 nan 8.290 nan 0.000 0.508 103 S N -0.866 114.808 115.700 -0.044 0.000 2.552 103 S HA 0.587 4.878 4.470 -0.298 0.000 0.246 103 S C 1.463 176.018 174.600 -0.075 0.000 1.019 103 S CA 0.496 58.666 58.200 -0.050 0.000 1.045 103 S CB 0.756 63.912 63.200 -0.073 0.000 0.784 103 S HN 1.240 nan 8.310 nan 0.000 0.453 104 G N 1.553 110.312 108.800 -0.069 0.000 2.608 104 G HA2 0.482 4.263 3.960 -0.298 0.000 0.212 104 G HA3 0.482 4.263 3.960 -0.298 0.000 0.212 104 G C 0.989 175.822 174.900 -0.112 0.000 1.572 104 G CA -0.110 44.937 45.100 -0.088 0.000 1.064 104 G HN 1.178 nan 8.290 nan 0.000 0.556 105 G N -0.660 108.072 108.800 -0.114 0.000 2.596 105 G HA2 0.002 3.783 3.960 -0.298 0.000 0.334 105 G HA3 0.002 3.783 3.960 -0.298 0.000 0.334 105 G C 1.402 176.107 174.900 -0.325 0.000 1.351 105 G CA 1.071 46.075 45.100 -0.162 0.000 0.965 105 G HN 1.723 nan 8.290 nan 0.000 0.533 106 G N -0.584 107.957 108.800 -0.431 0.000 2.776 106 G HA2 0.269 4.050 3.960 -0.298 0.000 0.209 106 G HA3 0.269 4.050 3.960 -0.298 0.000 0.209 106 G C 1.544 176.248 174.900 -0.327 0.000 1.145 106 G CA 0.783 45.386 45.100 -0.829 0.000 0.791 106 G HN 0.601 nan 8.290 nan 0.000 0.530 107 L N -0.073 121.055 121.223 -0.157 0.000 2.622 107 L HA 0.192 4.352 4.340 -0.298 0.000 0.233 107 L C 1.432 178.298 176.870 -0.006 0.000 1.156 107 L CA -0.059 54.779 54.840 -0.002 0.000 0.866 107 L CB -0.244 41.825 42.059 0.017 0.000 0.980 107 L HN 0.180 nan 8.230 nan 0.000 0.448 108 L N 0.081 121.216 121.223 -0.147 0.000 4.605 108 L HA -0.356 3.805 4.340 -0.298 0.000 0.441 108 L C 1.299 178.038 176.870 -0.218 0.000 1.115 108 L CA 0.560 55.292 54.840 -0.179 0.000 0.959 108 L CB -2.324 39.668 42.059 -0.111 0.000 1.867 108 L HN 0.593 nan 8.230 nan 0.000 0.980 109 G N -0.909 107.778 108.800 -0.189 0.000 2.143 109 G HA2 -0.320 3.460 3.960 -0.298 0.000 0.248 109 G HA3 -0.320 3.460 3.960 -0.298 0.000 0.248 109 G C 0.552 175.238 174.900 -0.357 0.000 0.991 109 G CA 0.448 45.410 45.100 -0.230 0.000 0.689 109 G HN 0.420 nan 8.290 nan 0.000 0.522 110 L N -1.980 119.012 121.223 -0.385 0.000 2.672 110 L HA 0.484 4.645 4.340 -0.298 0.000 0.236 110 L C 0.200 176.506 176.870 -0.940 0.000 1.092 110 L CA 0.156 54.540 54.840 -0.761 0.000 0.887 110 L CB 0.302 41.820 42.059 -0.901 0.000 1.168 110 L HN 0.146 nan 8.230 nan 0.000 0.502 111 F N -0.070 119.777 119.950 -0.172 0.000 2.569 111 F HA 0.639 4.980 4.527 -0.310 0.000 0.312 111 F C 0.360 176.111 175.800 -0.082 0.000 1.109 111 F CA -1.044 56.892 58.000 -0.107 0.000 0.919 111 F CB 1.173 40.129 39.000 -0.074 0.000 1.211 111 F HN -0.264 nan 8.300 nan 0.000 0.446 112 A N 2.968 125.849 122.820 0.103 0.000 2.304 112 A HA 0.754 4.895 4.320 -0.298 0.000 0.271 112 A C -2.211 175.420 177.584 0.078 0.000 1.091 112 A CA -1.297 50.771 52.037 0.052 0.000 0.812 112 A CB -0.249 18.765 19.000 0.024 0.000 1.056 112 A HN 0.582 nan 8.150 nan 0.000 0.489 123 Q N 0.380 120.186 119.800 0.010 0.000 2.276 123 Q HA 0.475 4.636 4.340 -0.298 0.000 0.267 123 Q C -0.675 175.326 176.000 0.001 0.000 1.135 123 Q CA 0.136 55.952 55.803 0.022 0.000 0.910 123 Q CB 0.322 29.088 28.738 0.047 0.000 1.271 123 Q HN 0.810 nan 8.270 nan 0.000 0.417 124 V N 4.374 124.285 119.914 -0.004 0.000 3.036 124 V HA 0.439 4.380 4.120 -0.298 0.000 0.288 124 V C -1.709 174.386 176.094 0.001 0.000 1.407 124 V CA -0.611 61.675 62.300 -0.023 0.000 0.983 124 V CB 2.083 33.837 31.823 -0.116 0.000 1.128 124 V HN 0.672 nan 8.190 nan 0.000 0.439 125 I N 4.690 125.259 120.570 -0.002 0.000 2.603 125 I HA 0.949 4.940 4.170 -0.298 0.000 0.300 125 I C 0.018 176.147 176.117 0.021 0.000 1.017 125 I CA -0.477 60.838 61.300 0.024 0.000 1.098 125 I CB 2.077 40.090 38.000 0.023 0.000 1.279 125 I HN 0.942 nan 8.210 nan 0.000 0.437 126 A N 4.550 127.413 122.820 0.072 0.000 2.589 126 A HA 0.673 4.814 4.320 -0.298 0.000 0.296 126 A C -1.616 176.043 177.584 0.126 0.000 1.062 126 A CA -0.428 51.659 52.037 0.083 0.000 0.686 126 A CB 1.736 20.779 19.000 0.072 0.000 1.282 126 A HN 0.321 nan 8.150 nan 0.000 0.404 127 V N 3.142 123.173 119.914 0.195 0.000 2.293 127 V HA 0.366 4.307 4.120 -0.298 0.000 0.275 127 V C 0.056 176.205 176.094 0.092 0.000 1.021 127 V CA -0.254 62.135 62.300 0.148 0.000 0.815 127 V CB 0.727 32.747 31.823 0.329 0.000 1.025 127 V HN 0.940 nan 8.190 nan 0.000 0.448 128 E N 3.934 124.085 120.200 -0.082 0.000 2.204 128 E HA 0.568 4.739 4.350 -0.298 0.000 0.276 128 E C -1.492 174.884 176.600 -0.373 0.000 0.974 128 E CA -0.738 55.620 56.400 -0.070 0.000 0.815 128 E CB 1.639 31.318 29.700 -0.035 0.000 1.119 128 E HN 0.381 nan 8.360 nan 0.000 0.393 129 F N 2.130 121.942 119.950 -0.230 0.000 2.366 129 F HA 0.237 4.568 4.527 -0.326 0.000 0.357 129 F C -0.409 175.301 175.800 -0.150 0.000 1.107 129 F CA -0.967 56.760 58.000 -0.455 0.000 1.208 129 F CB 0.653 39.256 39.000 -0.663 0.000 1.464 129 F HN 0.304 nan 8.300 nan 0.000 0.501 130 D N 0.901 121.252 120.400 -0.081 0.000 2.383 130 D HA 0.094 4.555 4.640 -0.298 0.000 0.252 130 D C 1.366 177.905 176.300 0.398 0.000 1.166 130 D CA 0.326 54.421 54.000 0.157 0.000 0.879 130 D CB 1.612 42.258 40.800 -0.257 0.000 1.164 130 D HN 0.509 nan 8.370 nan 0.000 0.462 131 T N -1.104 113.781 114.554 0.553 0.000 2.990 131 T HA 0.050 4.221 4.350 -0.298 0.000 0.250 131 T C 1.051 175.955 174.700 0.340 0.000 1.041 131 T CA -0.371 61.988 62.100 0.431 0.000 1.010 131 T CB -0.122 68.964 68.868 0.364 0.000 1.003 131 T HN 0.287 nan 8.240 nan 0.000 0.499 132 F N 1.967 121.977 119.950 0.101 0.000 2.456 132 F HA 0.584 4.897 4.527 -0.356 0.000 0.306 132 F C 1.397 177.242 175.800 0.075 0.000 1.278 132 F CA -2.040 55.999 58.000 0.065 0.000 1.264 132 F CB -1.033 37.989 39.000 0.037 0.000 1.253 132 F HN 0.337 nan 8.300 nan 0.000 0.554 141 D N 0.681 121.049 120.400 -0.055 0.000 3.163 141 D HA -0.161 4.300 4.640 -0.298 0.000 0.207 141 D C -1.353 174.995 176.300 0.079 0.000 1.209 141 D CA 0.864 54.864 54.000 -0.001 0.000 0.905 141 D CB -0.960 nan 40.800 nan 0.000 0.832 141 D HN 0.350 nan 8.370 nan 0.000 0.387 142 P HA 0.063 nan 4.420 nan 0.000 0.281 142 P C 1.141 178.492 177.300 0.084 0.000 1.349 142 P CA 1.799 64.982 63.100 0.139 0.000 0.742 142 P CB -0.413 31.317 31.700 0.051 0.000 1.202 143 N N -2.073 116.672 118.700 0.074 0.000 2.871 143 N HA 0.223 4.784 4.740 -0.298 0.000 0.204 143 N C 0.804 176.357 175.510 0.073 0.000 1.233 143 N CA 0.189 53.275 53.050 0.059 0.000 1.124 143 N CB -0.543 nan 38.487 nan 0.000 1.414 143 N HN 0.003 nan 8.380 nan 0.000 0.511 144 Y N 1.231 121.582 120.300 0.085 0.000 2.578 144 Y HA 0.514 4.885 4.550 -0.298 0.000 0.339 144 Y C -2.031 173.973 175.900 0.174 0.000 1.231 144 Y CA -1.694 56.469 58.100 0.106 0.000 1.461 144 Y CB -1.108 nan 38.460 nan 0.000 1.323 144 Y HN 0.458 nan 8.280 nan 0.000 0.590 145 P HA 0.151 nan 4.420 nan 0.000 0.269 145 P C -0.585 177.005 177.300 0.484 0.000 1.217 145 P CA 0.944 64.241 63.100 0.330 0.000 0.783 145 P CB 0.357 32.224 31.700 0.277 0.000 0.898 146 H N -0.195 119.052 119.070 0.295 0.000 2.930 146 H HA 0.475 5.041 4.556 0.016 0.000 0.371 146 H C -1.216 174.140 175.328 0.046 0.000 1.169 146 H CA -1.023 55.150 56.048 0.209 0.000 1.157 146 H CB 0.570 30.403 29.762 0.118 0.000 1.789 146 H HN 0.197 nan 8.280 nan 0.000 0.547 147 I N 2.240 122.736 120.570 -0.123 0.000 2.297 147 I HA 0.410 4.401 4.170 -0.298 0.000 0.291 147 I C 0.647 176.597 176.117 -0.279 0.000 1.033 147 I CA -0.234 60.740 61.300 -0.544 0.000 1.253 147 I CB 1.281 38.845 38.000 -0.726 0.000 1.396 147 I HN 0.737 nan 8.210 nan 0.000 0.476 148 G N 6.754 115.378 108.800 -0.293 0.000 2.473 148 G HA2 0.743 4.524 3.960 -0.298 0.000 0.321 148 G HA3 0.743 4.524 3.960 -0.298 0.000 0.321 148 G C -0.788 174.060 174.900 -0.086 0.000 1.200 148 G CA -0.603 44.453 45.100 -0.074 0.000 0.963 148 G HN 0.470 nan 8.290 nan 0.000 0.483 149 I N 1.160 121.707 120.570 -0.040 0.000 2.330 149 I HA 0.199 4.190 4.170 -0.298 0.000 0.289 149 I C -1.033 175.059 176.117 -0.042 0.000 1.001 149 I CA -0.581 60.702 61.300 -0.028 0.000 1.193 149 I CB 1.624 39.604 38.000 -0.033 0.000 1.345 149 I HN 0.306 nan 8.210 nan 0.000 0.461 150 D N 6.420 126.842 120.400 0.035 0.000 2.454 150 D HA 0.262 4.722 4.640 -0.298 0.000 0.225 150 D C -0.442 175.923 176.300 0.108 0.000 1.081 150 D CA -0.164 53.888 54.000 0.086 0.000 0.864 150 D CB 1.578 42.537 40.800 0.264 0.000 1.040 150 D HN 0.060 nan 8.370 nan 0.000 0.517 151 V N 2.777 122.712 119.914 0.035 0.000 2.385 151 V HA 0.213 4.154 4.120 -0.298 0.000 0.269 151 V C 1.199 177.347 176.094 0.090 0.000 1.043 151 V CA -0.223 62.109 62.300 0.053 0.000 0.906 151 V CB 0.409 32.253 31.823 0.034 0.000 0.995 151 V HN 0.828 nan 8.190 nan 0.000 0.467 152 N N 4.217 122.978 118.700 0.102 0.000 1.188 152 N HA -0.343 4.218 4.740 -0.298 0.000 0.128 152 N C 1.601 177.247 175.510 0.225 0.000 0.759 152 N CA 2.022 55.139 53.050 0.112 0.000 0.905 152 N CB -1.320 37.212 38.487 0.075 0.000 1.156 152 N HN 0.785 nan 8.380 nan 0.000 0.553 153 S N -0.133 115.670 115.700 0.172 0.000 2.425 153 S HA 0.333 4.624 4.470 -0.298 0.000 0.225 153 S C 1.006 175.662 174.600 0.094 0.000 1.024 153 S CA 0.779 59.097 58.200 0.197 0.000 0.951 153 S CB -0.187 63.085 63.200 0.120 0.000 0.796 153 S HN 0.595 nan 8.310 nan 0.000 0.498 154 I N 3.572 124.176 120.570 0.056 0.000 2.573 154 I HA 0.032 4.023 4.170 -0.298 0.000 0.295 154 I C 0.287 176.381 176.117 -0.039 0.000 1.141 154 I CA 0.150 61.450 61.300 -0.000 0.000 1.364 154 I CB -0.244 37.755 38.000 -0.002 0.000 1.447 154 I HN -0.034 nan 8.210 nan 0.000 0.571 155 R N 4.759 125.183 120.500 -0.127 0.000 2.401 155 R HA 0.226 4.387 4.340 -0.298 0.000 0.299 155 R C 0.274 176.565 176.300 -0.015 0.000 1.064 155 R CA -0.193 55.782 56.100 -0.208 0.000 1.000 155 R CB 0.605 30.608 30.300 -0.494 0.000 0.973 155 R HN 0.648 nan 8.270 nan 0.000 0.438 156 S N 0.861 116.558 115.700 -0.006 0.000 3.488 156 S HA -0.101 4.189 4.470 -0.298 0.000 0.492 156 S C 0.763 175.358 174.600 -0.009 0.000 0.779 156 S CA 0.537 58.770 58.200 0.055 0.000 1.378 156 S CB -1.004 62.351 63.200 0.258 0.000 0.924 156 S HN 0.727 nan 8.310 nan 0.000 0.719 157 V N -1.889 117.925 119.914 -0.167 0.000 3.647 157 V HA 0.627 4.568 4.120 -0.298 0.000 0.279 157 V C 0.292 176.232 176.094 -0.256 0.000 1.314 157 V CA 1.039 63.181 62.300 -0.263 0.000 1.125 157 V CB 0.350 31.855 31.823 -0.531 0.000 0.907 157 V HN 0.561 nan 8.190 nan 0.000 0.434 158 K N 1.298 121.601 120.400 -0.160 0.000 2.582 158 K HA 0.560 4.701 4.320 -0.298 0.000 0.259 158 K C -0.595 176.028 176.600 0.039 0.000 0.973 158 K CA 0.618 56.895 56.287 -0.018 0.000 0.880 158 K CB 1.495 34.021 32.500 0.043 0.000 1.310 158 K HN 0.572 nan 8.250 nan 0.000 0.443 159 T N -0.790 113.819 114.554 0.091 0.000 2.812 159 T HA 0.815 4.986 4.350 -0.298 0.000 0.294 159 T C -1.365 173.419 174.700 0.140 0.000 1.159 159 T CA -0.818 61.363 62.100 0.135 0.000 1.008 159 T CB 1.678 70.702 68.868 0.260 0.000 1.289 159 T HN 0.543 nan 8.240 nan 0.000 0.514 160 V N 0.059 120.076 119.914 0.172 0.000 2.817 160 V HA 0.751 4.692 4.120 -0.298 0.000 0.303 160 V C -0.011 176.254 176.094 0.285 0.000 1.151 160 V CA -0.118 62.301 62.300 0.197 0.000 0.929 160 V CB 1.145 33.080 31.823 0.185 0.000 1.030 160 V HN 1.524 nan 8.190 nan 0.000 0.427 161 K N 4.262 124.832 120.400 0.282 0.000 2.559 161 K HA 0.270 4.411 4.320 -0.298 0.000 0.279 161 K C -0.887 176.009 176.600 0.494 0.000 0.967 161 K CA 1.043 57.531 56.287 0.334 0.000 1.000 161 K CB 0.180 32.827 32.500 0.245 0.000 0.890 161 K HN 1.337 nan 8.250 nan 0.000 0.501 162 W N 1.034 122.466 121.300 0.221 0.000 3.031 162 W HA 0.519 5.056 4.660 -0.206 0.000 0.337 162 W C -1.481 175.132 176.519 0.156 0.000 1.187 162 W CA -0.967 56.447 57.345 0.116 0.000 1.166 162 W CB 1.790 31.220 29.460 -0.050 0.000 1.437 162 W HN 0.639 nan 8.180 nan 0.000 0.551 163 D N 3.725 123.766 120.400 -0.598 0.000 2.414 163 D HA 0.182 4.643 4.640 -0.298 0.000 0.232 163 D C -0.520 175.217 176.300 -0.939 0.000 1.070 163 D CA -0.580 53.133 54.000 -0.479 0.000 0.839 163 D CB 1.514 42.350 40.800 0.060 0.000 1.079 163 D HN 0.322 nan 8.370 nan 0.000 0.521 164 R N 2.545 122.522 120.500 -0.873 0.000 2.347 164 R HA 0.224 4.385 4.340 -0.298 0.000 0.304 164 R C -0.281 175.823 176.300 -0.327 0.000 1.072 164 R CA -0.148 55.527 56.100 -0.708 0.000 0.980 164 R CB 0.508 30.539 30.300 -0.449 0.000 0.986 164 R HN 0.274 nan 8.270 nan 0.000 0.448 165 R N 3.784 124.158 120.500 -0.210 0.000 2.443 165 R HA 0.077 4.238 4.340 -0.298 0.000 0.287 165 R C -1.171 175.064 176.300 -0.108 0.000 1.425 165 R CA -0.743 55.226 56.100 -0.217 0.000 1.300 165 R CB 0.881 30.901 30.300 -0.466 0.000 1.129 165 R HN 0.735 nan 8.270 nan 0.000 0.577 166 D N 0.811 121.164 120.400 -0.079 0.000 2.877 166 D HA -0.089 4.372 4.640 -0.298 0.000 0.220 166 D C 1.378 177.665 176.300 -0.022 0.000 1.089 166 D CA 2.602 56.581 54.000 -0.034 0.000 0.811 166 D CB 0.448 41.226 40.800 -0.035 0.000 1.162 166 D HN 0.741 nan 8.370 nan 0.000 0.513 167 G N 2.775 111.581 108.800 0.010 0.000 2.212 167 G HA2 -0.334 3.447 3.960 -0.298 0.000 0.266 167 G HA3 -0.334 3.447 3.960 -0.298 0.000 0.266 167 G C 0.215 175.129 174.900 0.023 0.000 0.978 167 G CA 0.421 45.532 45.100 0.019 0.000 0.632 167 G HN 0.614 nan 8.290 nan 0.000 0.537 168 Q N 0.862 120.674 119.800 0.020 0.000 2.257 168 Q HA 0.575 4.736 4.340 -0.298 0.000 0.255 168 Q C 0.005 176.082 176.000 0.128 0.000 0.920 168 Q CA -0.298 55.533 55.803 0.046 0.000 0.927 168 Q CB 1.455 30.154 28.738 -0.066 0.000 1.229 168 Q HN 0.282 nan 8.270 nan 0.000 0.433 169 S N 1.871 117.634 115.700 0.105 0.000 2.576 169 S HA 0.244 4.535 4.470 -0.298 0.000 0.276 169 S C -0.529 174.072 174.600 0.001 0.000 1.339 169 S CA -0.453 57.767 58.200 0.033 0.000 1.039 169 S CB 0.406 63.629 63.200 0.040 0.000 0.902 169 S HN 0.396 nan 8.310 nan 0.000 0.516 170 L N 3.327 124.360 121.223 -0.318 0.000 2.345 170 L HA 0.356 4.517 4.340 -0.298 0.000 0.274 170 L C -0.190 176.414 176.870 -0.444 0.000 0.999 170 L CA -0.108 54.400 54.840 -0.553 0.000 0.849 170 L CB 1.197 42.671 42.059 -0.975 0.000 1.220 170 L HN 0.598 nan 8.230 nan 0.000 0.422 171 N N 3.669 122.208 118.700 -0.268 0.000 2.458 171 N HA 0.575 5.136 4.740 -0.298 0.000 0.270 171 N C -0.858 174.481 175.510 -0.286 0.000 1.102 171 N CA -0.243 52.682 53.050 -0.209 0.000 0.967 171 N CB 1.185 39.612 38.487 -0.098 0.000 1.078 171 N HN 0.433 nan 8.380 nan 0.000 0.471 172 V N 3.527 123.163 119.914 -0.464 0.000 2.735 172 V HA 0.589 4.530 4.120 -0.298 0.000 0.310 172 V C -0.455 175.350 176.094 -0.482 0.000 1.061 172 V CA -0.829 61.147 62.300 -0.540 0.000 0.913 172 V CB 1.653 32.899 31.823 -0.961 0.000 1.005 172 V HN 0.714 nan 8.190 nan 0.000 0.428 173 L N 5.950 127.037 121.223 -0.226 0.000 2.462 173 L HA 0.573 4.734 4.340 -0.298 0.000 0.255 173 L C -0.607 176.241 176.870 -0.037 0.000 1.076 173 L CA -0.010 54.758 54.840 -0.120 0.000 0.920 173 L CB 1.315 43.336 42.059 -0.064 0.000 1.214 173 L HN 0.440 nan 8.230 nan 0.000 0.472 174 V N 2.796 122.706 119.914 -0.007 0.000 2.488 174 V HA 0.608 4.549 4.120 -0.298 0.000 0.277 174 V C 0.560 176.733 176.094 0.132 0.000 1.046 174 V CA 0.111 62.479 62.300 0.113 0.000 0.986 174 V CB 1.037 32.981 31.823 0.202 0.000 0.989 174 V HN 0.822 nan 8.190 nan 0.000 0.475 175 T N 2.384 116.988 114.554 0.083 0.000 2.916 175 T HA 0.696 4.867 4.350 -0.298 0.000 0.298 175 T C -1.117 173.503 174.700 -0.134 0.000 1.031 175 T CA -0.548 61.522 62.100 -0.051 0.000 0.993 175 T CB 1.721 70.538 68.868 -0.084 0.000 1.045 175 T HN 0.359 nan 8.240 nan 0.000 0.454 176 F N 2.729 122.263 119.950 -0.695 0.000 2.508 176 F HA 0.773 5.120 4.527 -0.300 0.000 0.325 176 F C -0.859 174.643 175.800 -0.496 0.000 1.090 176 F CA -1.203 56.404 58.000 -0.656 0.000 0.945 176 F CB 2.052 40.430 39.000 -1.036 0.000 1.156 176 F HN 0.794 nan 8.300 nan 0.000 0.463 177 N N 7.015 124.949 118.700 -1.277 0.000 2.504 177 N HA 0.436 4.997 4.740 -0.298 0.000 0.280 177 N C -2.381 172.412 175.510 -1.195 0.000 1.052 177 N CA -2.302 50.176 53.050 -0.954 0.000 0.887 177 N CB 2.397 40.592 38.487 -0.488 0.000 1.323 177 N HN 0.271 nan 8.380 nan 0.000 0.509 178 P HA -0.079 nan 4.420 nan 0.000 0.225 178 P C 0.420 177.564 177.300 -0.260 0.000 1.148 178 P CA 0.827 63.644 63.100 -0.471 0.000 0.779 178 P CB 0.362 31.962 31.700 -0.166 0.000 0.780 179 S N -0.382 115.158 115.700 -0.266 0.000 2.453 179 S HA -0.049 4.242 4.470 -0.298 0.000 0.231 179 S C 1.765 176.279 174.600 -0.144 0.000 1.005 179 S CA 1.859 59.963 58.200 -0.160 0.000 0.949 179 S CB -0.690 62.423 63.200 -0.145 0.000 0.774 179 S HN 0.467 nan 8.310 nan 0.000 0.510 180 T N -2.396 112.041 114.554 -0.195 0.000 3.080 180 T HA 0.314 4.485 4.350 -0.298 0.000 0.280 180 T C 0.468 175.093 174.700 -0.125 0.000 0.926 180 T CA -0.404 61.614 62.100 -0.137 0.000 0.883 180 T CB 0.029 68.822 68.868 -0.126 0.000 1.194 180 T HN 0.212 nan 8.240 nan 0.000 0.541 181 R N 0.408 120.783 120.500 -0.208 0.000 3.863 181 R HA -0.157 4.004 4.340 -0.298 0.000 0.313 181 R C -0.548 175.836 176.300 0.141 0.000 1.202 181 R CA 0.747 56.855 56.100 0.012 0.000 0.852 181 R CB -2.421 27.963 30.300 0.139 0.000 1.292 181 R HN 0.513 nan 8.270 nan 0.000 0.519 182 N N 1.198 119.856 118.700 -0.070 0.000 2.408 182 N HA 0.227 4.787 4.740 -0.298 0.000 0.257 182 N C -0.867 174.702 175.510 0.099 0.000 1.064 182 N CA -0.324 52.733 53.050 0.011 0.000 0.952 182 N CB 0.789 39.242 38.487 -0.056 0.000 1.093 182 N HN 0.184 nan 8.380 nan 0.000 0.490 183 L N 3.705 125.064 121.223 0.228 0.000 2.255 183 L HA 0.457 4.618 4.340 -0.298 0.000 0.289 183 L C -1.109 175.855 176.870 0.156 0.000 1.046 183 L CA -0.308 54.687 54.840 0.259 0.000 0.816 183 L CB 0.368 42.601 42.059 0.290 0.000 1.197 183 L HN 0.500 nan 8.230 nan 0.000 0.427 184 D N 4.158 124.617 120.400 0.099 0.000 2.256 184 D HA 0.537 4.998 4.640 -0.298 0.000 0.246 184 D C -0.820 175.528 176.300 0.080 0.000 1.042 184 D CA -0.093 53.950 54.000 0.073 0.000 0.841 184 D CB 2.333 43.149 40.800 0.027 0.000 1.223 184 D HN 0.224 nan 8.370 nan 0.000 0.470 185 V N 1.756 121.716 119.914 0.076 0.000 2.540 185 V HA 0.459 4.400 4.120 -0.298 0.000 0.302 185 V C -0.287 175.841 176.094 0.057 0.000 1.035 185 V CA -0.795 61.547 62.300 0.070 0.000 0.873 185 V CB 2.125 33.981 31.823 0.055 0.000 0.992 185 V HN 0.321 nan 8.190 nan 0.000 0.428 186 V N 4.233 124.174 119.914 0.045 0.000 2.380 186 V HA 0.622 4.563 4.120 -0.298 0.000 0.272 186 V C 0.288 176.412 176.094 0.049 0.000 1.011 186 V CA -0.488 61.843 62.300 0.052 0.000 0.826 186 V CB 1.463 33.301 31.823 0.026 0.000 1.040 186 V HN 0.956 nan 8.190 nan 0.000 0.441 187 A N 3.667 126.557 122.820 0.116 0.000 2.252 187 A HA 0.822 4.963 4.320 -0.298 0.000 0.309 187 A C 0.421 178.098 177.584 0.154 0.000 1.285 187 A CA -0.145 51.944 52.037 0.087 0.000 0.900 187 A CB 0.599 19.688 19.000 0.148 0.000 1.157 187 A HN 0.826 nan 8.150 nan 0.000 0.536 188 T N -0.135 114.427 114.554 0.014 0.000 2.916 188 T HA 0.743 4.914 4.350 -0.298 0.000 0.292 188 T C -0.503 174.169 174.700 -0.047 0.000 1.064 188 T CA -0.518 61.623 62.100 0.068 0.000 1.011 188 T CB 0.949 69.858 68.868 0.068 0.000 1.152 188 T HN 0.449 nan 8.240 nan 0.000 0.510 189 Y N -0.159 120.237 120.300 0.160 0.000 2.654 189 Y HA 0.417 4.787 4.550 -0.300 0.000 0.327 189 Y C 2.406 178.339 175.900 0.055 0.000 1.122 189 Y CA -0.492 57.667 58.100 0.099 0.000 1.227 189 Y CB 1.742 40.278 38.460 0.127 0.000 1.370 189 Y HN 0.898 nan 8.280 nan 0.000 0.528 190 S N -0.410 115.452 115.700 0.271 0.000 2.359 190 S HA -0.234 4.057 4.470 -0.298 0.000 0.224 190 S C 1.274 175.933 174.600 0.100 0.000 1.035 190 S CA 1.757 60.036 58.200 0.132 0.000 1.018 190 S CB -0.624 62.628 63.200 0.086 0.000 0.876 190 S HN 0.856 nan 8.310 nan 0.000 0.448 191 D N 0.968 121.426 120.400 0.097 0.000 2.384 191 D HA 0.083 4.544 4.640 -0.298 0.000 0.222 191 D C 1.541 177.884 176.300 0.072 0.000 0.976 191 D CA 0.980 55.017 54.000 0.062 0.000 0.915 191 D CB -0.807 40.015 40.800 0.036 0.000 0.896 191 D HN 0.766 nan 8.370 nan 0.000 0.523 192 G N -0.215 108.648 108.800 0.104 0.000 2.234 192 G HA2 -0.267 3.514 3.960 -0.298 0.000 0.235 192 G HA3 -0.267 3.514 3.960 -0.298 0.000 0.235 192 G C 0.510 175.463 174.900 0.089 0.000 0.997 192 G CA 0.184 45.332 45.100 0.081 0.000 0.623 192 G HN 0.441 nan 8.290 nan 0.000 0.514 193 T N 1.570 116.200 114.554 0.127 0.000 2.849 193 T HA 0.315 4.486 4.350 -0.298 0.000 0.289 193 T C 0.472 175.226 174.700 0.089 0.000 1.010 193 T CA 1.059 63.215 62.100 0.093 0.000 1.161 193 T CB 0.697 69.694 68.868 0.214 0.000 0.989 193 T HN 0.651 nan 8.240 nan 0.000 0.523 194 R N 2.193 122.643 120.500 -0.083 0.000 2.621 194 R HA 0.497 4.658 4.340 -0.298 0.000 0.292 194 R C -1.673 174.522 176.300 -0.176 0.000 0.969 194 R CA -0.727 55.361 56.100 -0.019 0.000 0.887 194 R CB 1.037 31.343 30.300 0.011 0.000 1.180 194 R HN 0.566 nan 8.270 nan 0.000 0.450 195 Y N 1.508 121.868 120.300 0.100 0.000 2.446 195 Y HA 0.378 4.782 4.550 -0.244 0.000 0.345 195 Y C -0.371 175.568 175.900 0.066 0.000 0.984 195 Y CA -0.879 57.291 58.100 0.116 0.000 1.058 195 Y CB 2.112 40.685 38.460 0.189 0.000 1.220 195 Y HN 0.613 nan 8.280 nan 0.000 0.455 196 E N 0.577 120.892 120.200 0.191 0.000 2.392 196 E HA 0.806 4.977 4.350 -0.298 0.000 0.279 196 E C -2.102 174.558 176.600 0.099 0.000 0.964 196 E CA -1.218 55.252 56.400 0.117 0.000 0.777 196 E CB 2.871 32.618 29.700 0.078 0.000 1.249 196 E HN 0.426 nan 8.360 nan 0.000 0.449 197 V N 0.768 120.729 119.914 0.078 0.000 3.147 197 V HA 0.744 4.685 4.120 -0.298 0.000 0.299 197 V C -2.002 174.146 176.094 0.089 0.000 1.302 197 V CA 0.208 62.557 62.300 0.081 0.000 1.015 197 V CB 2.406 34.269 31.823 0.067 0.000 1.086 197 V HN 1.056 nan 8.190 nan 0.000 0.437 198 S N 4.880 120.647 115.700 0.113 0.000 2.652 198 S HA 0.545 4.836 4.470 -0.298 0.000 0.273 198 S C -1.552 173.154 174.600 0.177 0.000 1.172 198 S CA -0.514 57.762 58.200 0.127 0.000 1.009 198 S CB 1.008 64.254 63.200 0.075 0.000 1.094 198 S HN 1.365 nan 8.310 nan 0.000 0.471 199 Y N 2.326 122.664 120.300 0.064 0.000 2.352 199 Y HA 0.513 4.889 4.550 -0.290 0.000 0.339 199 Y C 0.246 176.190 175.900 0.073 0.000 0.992 199 Y CA -0.591 57.545 58.100 0.060 0.000 1.100 199 Y CB 1.285 39.781 38.460 0.059 0.000 1.192 199 Y HN 0.899 nan 8.280 nan 0.000 0.458 200 E N 4.057 124.002 120.200 -0.425 0.000 2.452 200 E HA 0.292 4.463 4.350 -0.298 0.000 0.261 200 E C -1.591 174.910 176.600 -0.165 0.000 0.987 200 E CA 0.087 56.323 56.400 -0.273 0.000 0.926 200 E CB 0.730 30.222 29.700 -0.347 0.000 0.934 200 E HN 0.529 nan 8.360 nan 0.000 0.452 201 V N 5.000 124.953 119.914 0.066 0.000 2.674 201 V HA 0.055 3.996 4.120 -0.298 0.000 0.279 201 V C -1.157 174.982 176.094 0.075 0.000 1.051 201 V CA -0.713 61.649 62.300 0.103 0.000 0.912 201 V CB 1.672 33.585 31.823 0.149 0.000 1.044 201 V HN 0.801 nan 8.190 nan 0.000 0.464 202 D N 5.173 125.584 120.400 0.019 0.000 2.745 202 D HA 0.083 4.544 4.640 -0.298 0.000 0.229 202 D C 1.620 177.832 176.300 -0.146 0.000 1.088 202 D CA 0.746 54.732 54.000 -0.024 0.000 1.054 202 D CB 0.582 41.353 40.800 -0.048 0.000 1.132 202 D HN 0.732 nan 8.370 nan 0.000 0.464 203 V N 1.166 120.946 119.914 -0.223 0.000 2.352 203 V HA -0.441 3.500 4.120 -0.298 0.000 0.266 203 V C 2.147 177.980 176.094 -0.436 0.000 1.117 203 V CA 1.987 64.089 62.300 -0.330 0.000 1.109 203 V CB -0.836 30.707 31.823 -0.466 0.000 0.705 203 V HN 0.456 nan 8.190 nan 0.000 0.455 204 R N 1.600 121.703 120.500 -0.661 0.000 2.139 204 R HA -0.148 4.012 4.340 -0.298 0.000 0.243 204 R C 2.727 178.633 176.300 -0.657 0.000 1.145 204 R CA 1.946 57.308 56.100 -1.229 0.000 0.976 204 R CB -0.806 28.802 30.300 -1.153 0.000 0.866 204 R HN 0.903 nan 8.270 nan 0.000 0.449 205 S N 0.414 115.905 115.700 -0.348 0.000 2.399 205 S HA -0.106 4.185 4.470 -0.298 0.000 0.231 205 S C 2.056 176.599 174.600 -0.095 0.000 1.022 205 S CA 1.352 59.449 58.200 -0.172 0.000 0.983 205 S CB -0.231 62.909 63.200 -0.100 0.000 0.803 205 S HN 0.332 nan 8.310 nan 0.000 0.480 206 V N -2.514 117.344 119.914 -0.093 0.000 3.572 206 V HA 0.535 4.476 4.120 -0.298 0.000 0.260 206 V C 0.115 176.224 176.094 0.025 0.000 1.324 206 V CA -0.427 61.862 62.300 -0.018 0.000 1.068 206 V CB -0.329 31.493 31.823 -0.003 0.000 0.837 206 V HN 0.371 nan 8.190 nan 0.000 0.450 207 L N 2.994 124.236 121.223 0.031 0.000 2.346 207 L HA 0.625 4.786 4.340 -0.298 0.000 0.274 207 L C -2.436 174.695 176.870 0.435 0.000 1.007 207 L CA -2.111 52.826 54.840 0.161 0.000 0.818 207 L CB 2.449 44.585 42.059 0.129 0.000 1.284 207 L HN -0.003 nan 8.230 nan 0.000 0.424 208 P HA 0.051 nan 4.420 nan 0.000 0.271 208 P C -0.028 177.484 177.300 0.353 0.000 1.233 208 P CA -0.194 63.151 63.100 0.407 0.000 0.789 208 P CB 1.014 32.839 31.700 0.208 0.000 0.951 209 E N 0.264 120.277 120.200 -0.312 0.000 2.070 209 E HA -0.174 3.997 4.350 -0.298 0.000 0.197 209 E C -0.012 176.324 176.600 -0.440 0.000 1.004 209 E CA 1.566 57.378 56.400 -0.980 0.000 0.805 209 E CB -0.174 28.937 29.700 -0.982 0.000 0.744 209 E HN 0.499 nan 8.360 nan 0.000 0.451 210 W N 1.122 122.345 121.300 -0.128 0.000 2.335 210 W HA 0.322 4.802 4.660 -0.299 0.000 0.307 210 W C -0.139 176.374 176.519 -0.011 0.000 1.117 210 W CA -0.722 56.573 57.345 -0.083 0.000 1.228 210 W CB 0.902 30.260 29.460 -0.170 0.000 1.240 210 W HN -0.182 nan 8.180 nan 0.000 0.468 211 V N 0.860 120.896 119.914 0.203 0.000 3.158 211 V HA 0.701 4.642 4.120 -0.298 0.000 0.311 211 V C -0.509 175.629 176.094 0.073 0.000 1.181 211 V CA -1.844 60.522 62.300 0.110 0.000 1.054 211 V CB 2.170 34.027 31.823 0.056 0.000 1.085 211 V HN 0.511 nan 8.190 nan 0.000 0.446 212 R N -0.002 120.479 120.500 -0.031 0.000 2.803 212 R HA 0.849 5.009 4.340 -0.298 0.000 0.276 212 R C -1.113 175.032 176.300 -0.258 0.000 0.978 212 R CA -0.569 55.482 56.100 -0.081 0.000 0.939 212 R CB 2.332 32.585 30.300 -0.078 0.000 1.179 212 R HN 0.965 nan 8.270 nan 0.000 0.472 213 V N -1.278 118.480 119.914 -0.260 0.000 2.919 213 V HA 1.036 4.977 4.120 -0.298 0.000 0.316 213 V C 0.141 175.983 176.094 -0.420 0.000 1.077 213 V CA -0.337 61.689 62.300 -0.455 0.000 0.977 213 V CB 1.643 33.251 31.823 -0.358 0.000 1.039 213 V HN 0.966 nan 8.190 nan 0.000 0.441 214 G N 0.675 108.918 108.800 -0.929 0.000 2.317 214 G HA2 0.515 4.296 3.960 -0.298 0.000 0.293 214 G HA3 0.515 4.296 3.960 -0.298 0.000 0.293 214 G C -1.914 172.273 174.900 -1.188 0.000 1.287 214 G CA -0.629 43.965 45.100 -0.844 0.000 0.850 214 G HN 0.772 nan 8.290 nan 0.000 0.515 215 F N -0.318 119.367 119.950 -0.443 0.000 2.661 215 F HA 0.928 5.266 4.527 -0.315 0.000 0.347 215 F C 0.653 176.555 175.800 0.169 0.000 1.086 215 F CA -0.639 57.277 58.000 -0.139 0.000 1.016 215 F CB 2.210 40.994 39.000 -0.361 0.000 1.368 215 F HN 0.682 nan 8.300 nan 0.000 0.505 216 S N -0.324 115.500 115.700 0.207 0.000 2.567 216 S HA 0.896 5.187 4.470 -0.298 0.000 0.270 216 S C -1.615 172.902 174.600 -0.138 0.000 1.152 216 S CA 0.012 58.186 58.200 -0.044 0.000 0.835 216 S CB 1.436 64.442 63.200 -0.325 0.000 1.115 216 S HN 1.326 nan 8.310 nan 0.000 0.459 217 A N 1.161 123.840 122.820 -0.235 0.000 2.564 217 A HA 1.039 5.180 4.320 -0.298 0.000 0.291 217 A C -0.962 176.357 177.584 -0.443 0.000 1.102 217 A CA -0.113 51.691 52.037 -0.388 0.000 0.660 217 A CB 0.568 19.218 19.000 -0.583 0.000 1.283 217 A HN 2.215 nan 8.150 nan 0.000 0.430 218 A N -0.761 121.714 122.820 -0.574 0.000 2.522 218 A HA 0.833 4.974 4.320 -0.298 0.000 0.291 218 A C -0.904 176.537 177.584 -0.238 0.000 1.039 218 A CA 0.236 52.057 52.037 -0.360 0.000 0.643 218 A CB 0.559 19.410 19.000 -0.249 0.000 1.310 218 A HN 1.994 nan 8.150 nan 0.000 0.436 219 S N -0.819 114.817 115.700 -0.106 0.000 2.592 219 S HA 0.609 4.900 4.470 -0.298 0.000 0.275 219 S C 0.476 175.086 174.600 0.017 0.000 1.169 219 S CA -0.053 58.157 58.200 0.017 0.000 0.958 219 S CB 1.541 64.850 63.200 0.181 0.000 1.095 219 S HN 1.732 nan 8.310 nan 0.000 0.471 220 G N 1.445 110.252 108.800 0.012 0.000 2.722 220 G HA2 0.164 3.945 3.960 -0.298 0.000 0.201 220 G HA3 0.164 3.945 3.960 -0.298 0.000 0.201 220 G C 0.575 175.528 174.900 0.087 0.000 1.926 220 G CA 0.114 45.227 45.100 0.021 0.000 0.872 220 G HN 0.563 nan 8.290 nan 0.000 0.581 221 E N 0.340 120.592 120.200 0.086 0.000 2.230 221 E HA 0.088 4.259 4.350 -0.298 0.000 0.192 221 E C 0.449 177.146 176.600 0.163 0.000 0.987 221 E CA 0.502 56.976 56.400 0.123 0.000 0.841 221 E CB 0.222 29.970 29.700 0.080 0.000 0.783 221 E HN 0.296 nan 8.360 nan 0.000 0.481 222 Q N 0.286 120.145 119.800 0.099 0.000 2.322 222 Q HA 0.354 4.515 4.340 -0.298 0.000 0.265 222 Q C -0.685 175.338 176.000 0.037 0.000 0.985 222 Q CA -0.571 55.214 55.803 -0.029 0.000 0.849 222 Q CB 1.160 29.884 28.738 -0.023 0.000 1.274 222 Q HN 0.050 nan 8.270 nan 0.000 0.449 223 Y N -0.843 119.491 120.300 0.056 0.000 2.805 223 Y HA 0.825 5.196 4.550 -0.298 0.000 0.321 223 Y C -0.222 175.726 175.900 0.081 0.000 1.203 223 Y CA -1.224 56.922 58.100 0.077 0.000 1.165 223 Y CB 1.126 39.621 38.460 0.059 0.000 1.371 223 Y HN 0.604 nan 8.280 nan 0.000 0.564 224 Q N -1.347 118.644 119.800 0.318 0.000 3.083 224 Q HA 0.372 4.533 4.340 -0.298 0.000 0.310 224 Q C -1.836 174.257 176.000 0.156 0.000 0.880 224 Q CA -0.904 54.986 55.803 0.146 0.000 0.809 224 Q CB 0.970 29.692 28.738 -0.025 0.000 1.596 224 Q HN 0.847 nan 8.270 nan 0.000 0.487 225 T N -0.846 113.739 114.554 0.051 0.000 2.749 225 T HA 0.548 4.719 4.350 -0.298 0.000 0.287 225 T C -0.938 173.759 174.700 -0.005 0.000 0.970 225 T CA -0.526 61.630 62.100 0.094 0.000 0.980 225 T CB 0.257 69.175 68.868 0.083 0.000 0.924 225 T HN 0.537 nan 8.240 nan 0.000 0.456 226 H N 1.783 120.884 119.070 0.052 0.000 2.724 226 H HA 0.419 4.786 4.556 -0.315 0.000 0.278 226 H C -0.020 175.308 175.328 0.000 0.000 1.159 226 H CA -0.444 55.617 56.048 0.022 0.000 1.254 226 H CB 0.335 30.064 29.762 -0.056 0.000 1.412 226 H HN 0.604 nan 8.280 nan 0.000 0.488 227 T N 4.393 119.026 114.554 0.133 0.000 2.801 227 T HA 0.163 4.334 4.350 -0.298 0.000 0.306 227 T C 0.002 174.768 174.700 0.110 0.000 1.020 227 T CA -0.679 61.480 62.100 0.099 0.000 0.948 227 T CB 0.410 69.345 68.868 0.112 0.000 0.962 227 T HN 0.249 nan 8.240 nan 0.000 0.465 228 L N 4.159 125.370 121.223 -0.020 0.000 2.283 228 L HA 0.340 4.501 4.340 -0.298 0.000 0.287 228 L C 1.005 178.007 176.870 0.219 0.000 1.073 228 L CA 0.397 55.208 54.840 -0.049 0.000 0.822 228 L CB 0.253 42.054 42.059 -0.431 0.000 1.186 228 L HN 0.617 nan 8.230 nan 0.000 0.436 229 E N 1.971 122.347 120.200 0.293 0.000 2.400 229 E HA 0.129 4.300 4.350 -0.298 0.000 0.195 229 E C -0.163 176.631 176.600 0.324 0.000 1.012 229 E CA 0.491 57.085 56.400 0.323 0.000 0.875 229 E CB 0.332 30.157 29.700 0.207 0.000 0.859 229 E HN 0.752 nan 8.360 nan 0.000 0.498 230 S N -0.614 115.296 115.700 0.350 0.000 2.595 230 S HA 0.498 4.788 4.470 -0.298 0.000 0.270 230 S C -2.183 172.694 174.600 0.461 0.000 1.145 230 S CA -1.130 57.210 58.200 0.233 0.000 0.825 230 S CB 1.523 64.837 63.200 0.190 0.000 1.107 230 S HN 0.194 nan 8.310 nan 0.000 0.461 231 W N 2.079 123.508 121.300 0.215 0.000 4.000 231 W HA 0.610 5.101 4.660 -0.281 0.000 0.302 231 W C -1.658 175.150 176.519 0.482 0.000 1.206 231 W CA -0.288 57.306 57.345 0.415 0.000 1.286 231 W CB 0.996 30.744 29.460 0.479 0.000 1.234 231 W HN 1.314 nan 8.180 nan 0.000 0.477 232 S N 5.170 121.233 115.700 0.605 0.000 2.513 232 S HA 0.899 5.190 4.470 -0.298 0.000 0.299 232 S C -1.521 173.198 174.600 0.198 0.000 1.087 232 S CA -0.512 57.802 58.200 0.190 0.000 1.012 232 S CB 2.484 65.763 63.200 0.132 0.000 1.044 232 S HN 0.726 nan 8.310 nan 0.000 0.485 233 F N 1.620 121.286 119.950 -0.473 0.000 2.608 233 F HA 0.706 5.051 4.527 -0.303 0.000 0.309 233 F C -1.067 174.381 175.800 -0.587 0.000 1.103 233 F CA 0.021 57.737 58.000 -0.474 0.000 0.954 233 F CB 2.127 40.717 39.000 -0.684 0.000 1.267 233 F HN 1.007 nan 8.300 nan 0.000 0.444 234 T N 1.190 115.320 114.554 -0.707 0.000 2.993 234 T HA 0.671 4.842 4.350 -0.298 0.000 0.312 234 T C -1.346 173.097 174.700 -0.428 0.000 1.115 234 T CA -0.795 61.074 62.100 -0.384 0.000 1.027 234 T CB 1.419 70.155 68.868 -0.219 0.000 1.116 234 T HN 0.800 nan 8.240 nan 0.000 0.464 235 S N 1.617 117.258 115.700 -0.098 0.000 2.548 235 S HA 0.818 5.109 4.470 -0.298 0.000 0.276 235 S C -1.008 173.636 174.600 0.075 0.000 1.129 235 S CA -0.374 57.863 58.200 0.062 0.000 0.931 235 S CB 1.430 64.790 63.200 0.267 0.000 1.068 235 S HN 1.464 nan 8.310 nan 0.000 0.480 236 T N 2.724 117.310 114.554 0.054 0.000 3.011 236 T HA 0.506 4.677 4.350 -0.298 0.000 0.303 236 T C -0.494 174.195 174.700 -0.019 0.000 0.997 236 T CA -0.779 61.328 62.100 0.011 0.000 1.007 236 T CB 0.448 69.308 68.868 -0.014 0.000 1.017 236 T HN 0.557 nan 8.240 nan 0.000 0.443 237 L N 3.410 124.592 121.223 -0.069 0.000 2.456 237 L HA 0.493 4.654 4.340 -0.298 0.000 0.272 237 L C -0.018 176.744 176.870 -0.179 0.000 1.189 237 L CA -0.313 54.441 54.840 -0.143 0.000 0.846 237 L CB 0.313 42.218 42.059 -0.257 0.000 1.111 237 L HN 0.568 nan 8.230 nan 0.000 0.475 238 L N 1.679 122.783 121.223 -0.198 0.000 2.322 238 L HA 0.523 4.684 4.340 -0.298 0.000 0.252 238 L C -1.035 175.676 176.870 -0.264 0.000 1.055 238 L CA -0.845 53.873 54.840 -0.203 0.000 0.849 238 L CB 1.983 43.988 42.059 -0.091 0.000 1.446 238 L HN 0.293 nan 8.230 nan 0.000 0.416 239 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 239 Y HA 0.000 4.371 4.550 -0.298 0.000 0.201 239 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 239 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 239 Y HN 0.000 nan 8.280 nan 0.000 0.758