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 3ezj_1_C DATA FIRST_RESID 3 DATA SEQUENCE ATFTANFKDT DLKSFIETVG ANLNKTIIMX XXVQGAVSIR TMTPLNERQY DATA SEQUENCE YQLFLNLLEA QGYAVVPMEN DVLKVVXXXX XXXXXXXXXX XXXXXXAGDE DATA SEQUENCE MVTKVVPVRN VSVRELAPIL RQMIDSAGSG NVVNYDPSNV IMLTGRASVV DATA SEQUENCE ERLTEVIQRV DHAGNRTEEV IPLDNASASE IARVLESLTX XXXXXXXXXX DATA SEQUENCE XXQIVADERT NSVIVSGDPA TRDKMRRLIR RLD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.425 177.584 -0.265 0.000 1.274 3 A CA 0.000 51.908 52.037 -0.215 0.000 0.836 3 A CB 0.000 18.848 19.000 -0.253 0.000 0.831 4 T N -0.386 113.950 114.554 -0.363 0.000 2.876 4 T HA 0.861 5.211 4.350 0.000 0.000 0.289 4 T C -0.579 173.851 174.700 -0.450 0.000 1.014 4 T CA -0.539 61.409 62.100 -0.253 0.000 0.986 4 T CB 1.037 69.851 68.868 -0.090 0.000 1.021 4 T HN 0.518 nan 8.240 nan 0.000 0.458 5 F N 0.314 120.179 119.950 -0.141 0.000 2.557 5 F HA 0.826 5.353 4.527 0.000 0.000 0.336 5 F C 0.938 176.659 175.800 -0.132 0.000 1.058 5 F CA -0.771 57.055 58.000 -0.291 0.000 0.988 5 F CB 2.486 41.032 39.000 -0.757 0.000 1.275 5 F HN 0.665 nan 8.300 nan 0.000 0.488 6 T N 0.252 114.861 114.554 0.092 0.000 2.868 6 T HA 0.771 5.122 4.350 0.000 0.000 0.306 6 T C -1.799 173.050 174.700 0.248 0.000 1.224 6 T CA -0.718 61.467 62.100 0.141 0.000 1.012 6 T CB 1.771 70.662 68.868 0.038 0.000 1.221 6 T HN 0.768 nan 8.240 nan 0.000 0.499 7 A N 2.779 125.716 122.820 0.195 0.000 2.530 7 A HA 0.715 5.035 4.320 0.000 0.000 0.279 7 A C -1.349 176.165 177.584 -0.116 0.000 1.109 7 A CA -0.727 51.407 52.037 0.162 0.000 0.763 7 A CB 0.569 19.866 19.000 0.496 0.000 1.257 7 A HN 0.580 nan 8.150 nan 0.000 0.424 8 N N 1.444 119.828 118.700 -0.525 0.000 2.531 8 N HA 0.712 5.453 4.740 0.000 0.000 0.268 8 N C -1.577 173.518 175.510 -0.693 0.000 1.023 8 N CA 0.047 52.849 53.050 -0.413 0.000 0.896 8 N CB 0.789 39.136 38.487 -0.234 0.000 1.233 8 N HN 0.481 nan 8.380 nan 0.000 0.512 9 F N 0.502 120.476 119.950 0.040 0.000 2.578 9 F HA 0.506 5.033 4.527 0.000 0.000 0.311 9 F C 0.153 175.944 175.800 -0.014 0.000 1.094 9 F CA -0.881 57.130 58.000 0.018 0.000 0.923 9 F CB 2.425 41.418 39.000 -0.011 0.000 1.230 9 F HN -0.136 nan 8.300 nan 0.000 0.450 10 K N 2.070 122.579 120.400 0.182 0.000 2.545 10 K HA 0.268 4.588 4.320 0.000 0.000 0.252 10 K C -1.313 175.332 176.600 0.076 0.000 0.948 10 K CA -0.849 55.493 56.287 0.091 0.000 0.827 10 K CB 1.574 34.108 32.500 0.057 0.000 1.128 10 K HN 0.572 nan 8.250 nan 0.000 0.429 11 D N 1.119 121.544 120.400 0.042 0.000 2.737 11 D HA -0.148 4.492 4.640 0.000 0.000 0.233 11 D C -0.546 175.772 176.300 0.030 0.000 1.155 11 D CA 1.302 55.316 54.000 0.023 0.000 0.667 11 D CB -1.148 39.665 40.800 0.022 0.000 1.060 11 D HN 0.476 nan 8.370 nan 0.000 0.427 12 T N 0.558 115.133 114.554 0.036 0.000 2.907 12 T HA 0.135 4.485 4.350 0.000 0.000 0.298 12 T C 0.443 175.135 174.700 -0.012 0.000 1.017 12 T CA -0.475 61.646 62.100 0.034 0.000 1.118 12 T CB 1.256 70.144 68.868 0.033 0.000 0.948 12 T HN 0.087 nan 8.240 nan 0.000 0.531 13 D N 1.065 121.469 120.400 0.007 0.000 2.472 13 D HA -0.005 4.635 4.640 0.000 0.000 0.237 13 D C 1.031 177.328 176.300 -0.005 0.000 1.141 13 D CA -0.378 53.622 54.000 0.000 0.000 0.875 13 D CB 0.528 41.334 40.800 0.010 0.000 1.192 13 D HN 0.268 nan 8.370 nan 0.000 0.450 14 L N 4.225 125.441 121.223 -0.011 0.000 2.027 14 L HA -0.056 4.285 4.340 0.000 0.000 0.206 14 L C 1.957 178.837 176.870 0.016 0.000 1.074 14 L CA 1.727 56.569 54.840 0.002 0.000 0.745 14 L CB -0.528 41.501 42.059 -0.050 0.000 0.898 14 L HN 0.486 nan 8.230 nan 0.000 0.433 15 K N -0.769 119.617 120.400 -0.024 0.000 2.020 15 K HA -0.184 4.136 4.320 0.000 0.000 0.212 15 K C 2.089 178.681 176.600 -0.013 0.000 1.050 15 K CA 1.929 58.198 56.287 -0.029 0.000 0.929 15 K CB -0.371 32.111 32.500 -0.029 0.000 0.714 15 K HN 0.331 nan 8.250 nan 0.000 0.443 16 S N 0.772 116.473 115.700 0.002 0.000 2.374 16 S HA -0.189 4.281 4.470 0.000 0.000 0.227 16 S C 1.632 176.224 174.600 -0.014 0.000 1.037 16 S CA 1.475 59.679 58.200 0.005 0.000 1.024 16 S CB -0.402 62.813 63.200 0.026 0.000 0.861 16 S HN 0.312 nan 8.310 nan 0.000 0.456 17 F N 2.306 122.137 119.950 -0.198 0.000 2.102 17 F HA -0.082 4.445 4.527 0.000 0.000 0.298 17 F C 1.866 177.584 175.800 -0.137 0.000 1.105 17 F CA 1.024 58.828 58.000 -0.328 0.000 1.239 17 F CB -0.606 38.161 39.000 -0.388 0.000 0.991 17 F HN 0.118 nan 8.300 nan 0.000 0.474 18 I N 0.482 120.937 120.570 -0.192 0.000 2.127 18 I HA -0.313 3.857 4.170 0.000 0.000 0.241 18 I C 2.400 178.377 176.117 -0.233 0.000 1.075 18 I CA 1.607 62.806 61.300 -0.169 0.000 1.334 18 I CB -0.676 37.335 38.000 0.019 0.000 1.040 18 I HN 0.161 nan 8.210 nan 0.000 0.405 19 E N 0.423 120.539 120.200 -0.139 0.000 2.097 19 E HA -0.221 4.130 4.350 0.000 0.000 0.196 19 E C 2.184 178.709 176.600 -0.125 0.000 1.000 19 E CA 1.938 58.274 56.400 -0.107 0.000 0.804 19 E CB -0.703 28.966 29.700 -0.050 0.000 0.740 19 E HN 0.501 nan 8.360 nan 0.000 0.454 20 T N 1.273 115.744 114.554 -0.138 0.000 2.737 20 T HA -0.079 4.271 4.350 0.000 0.000 0.265 20 T C 2.159 176.800 174.700 -0.098 0.000 1.038 20 T CA 1.152 63.220 62.100 -0.053 0.000 1.144 20 T CB -0.172 68.738 68.868 0.070 0.000 0.866 20 T HN -0.022 nan 8.240 nan 0.000 0.434 21 V N 1.268 120.974 119.914 -0.347 0.000 2.515 21 V HA -0.048 4.073 4.120 0.000 0.000 0.250 21 V C 2.775 178.639 176.094 -0.383 0.000 1.058 21 V CA 1.759 63.807 62.300 -0.419 0.000 1.064 21 V CB -1.196 30.014 31.823 -1.021 0.000 0.675 21 V HN 0.587 nan 8.190 nan 0.000 0.461 22 G N -0.201 108.378 108.800 -0.368 0.000 2.418 22 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 22 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 22 G C 1.749 176.560 174.900 -0.148 0.000 1.158 22 G CA 0.967 45.909 45.100 -0.264 0.000 0.771 22 G HN 0.591 nan 8.290 nan 0.000 0.545 23 A N 0.836 123.599 122.820 -0.094 0.000 1.969 23 A HA -0.027 4.293 4.320 0.000 0.000 0.218 23 A C 2.258 179.842 177.584 0.000 0.000 1.169 23 A CA 1.697 53.712 52.037 -0.037 0.000 0.635 23 A CB -0.325 18.668 19.000 -0.012 0.000 0.810 23 A HN 0.332 nan 8.150 nan 0.000 0.445 24 N N -0.091 118.627 118.700 0.030 0.000 2.250 24 N HA 0.018 4.758 4.740 0.000 0.000 0.181 24 N C 1.384 176.965 175.510 0.118 0.000 1.017 24 N CA 0.962 54.087 53.050 0.126 0.000 0.866 24 N CB -0.226 38.369 38.487 0.180 0.000 0.985 24 N HN 0.482 nan 8.380 nan 0.000 0.429 25 L N 0.380 121.578 121.223 -0.041 0.000 2.591 25 L HA 0.117 4.457 4.340 0.000 0.000 0.228 25 L C -0.300 176.516 176.870 -0.089 0.000 1.133 25 L CA -0.005 54.767 54.840 -0.113 0.000 0.880 25 L CB -0.258 41.631 42.059 -0.283 0.000 1.033 25 L HN 0.048 nan 8.230 nan 0.000 0.450 26 N N 0.820 119.483 118.700 -0.061 0.000 2.738 26 N HA -0.145 4.595 4.740 0.000 0.000 0.249 26 N C -0.715 174.743 175.510 -0.087 0.000 1.047 26 N CA 0.904 53.919 53.050 -0.058 0.000 0.707 26 N CB -0.955 37.511 38.487 -0.034 0.000 0.937 26 N HN 0.223 nan 8.380 nan 0.000 0.545 27 K N -0.195 120.134 120.400 -0.119 0.000 2.375 27 K HA 0.539 4.859 4.320 0.000 0.000 0.249 27 K C 0.095 176.635 176.600 -0.101 0.000 0.942 27 K CA -0.468 55.743 56.287 -0.125 0.000 0.806 27 K CB 1.454 33.840 32.500 -0.190 0.000 1.227 27 K HN -0.035 nan 8.250 nan 0.000 0.430 28 T N 2.548 117.058 114.554 -0.073 0.000 2.806 28 T HA 0.438 4.788 4.350 0.000 0.000 0.290 28 T C 0.334 175.005 174.700 -0.049 0.000 0.966 28 T CA -0.529 61.538 62.100 -0.054 0.000 1.060 28 T CB 0.439 69.286 68.868 -0.035 0.000 0.927 28 T HN 0.201 nan 8.240 nan 0.000 0.485 29 I N 4.065 124.607 120.570 -0.046 0.000 2.441 29 I HA 0.493 4.663 4.170 0.000 0.000 0.295 29 I C -0.015 176.096 176.117 -0.011 0.000 0.994 29 I CA -0.874 60.410 61.300 -0.027 0.000 1.144 29 I CB 1.436 39.410 38.000 -0.045 0.000 1.314 29 I HN 0.568 nan 8.210 nan 0.000 0.445 30 I N 6.178 126.752 120.570 0.006 0.000 2.498 30 I HA 0.486 4.657 4.170 0.000 0.000 0.290 30 I C -0.125 175.999 176.117 0.011 0.000 1.032 30 I CA -0.422 60.882 61.300 0.006 0.000 1.073 30 I CB 2.014 40.020 38.000 0.010 0.000 1.251 30 I HN 0.405 nan 8.210 nan 0.000 0.426 36 Q N 2.388 122.209 119.800 0.034 0.000 2.377 36 Q HA 0.843 5.183 4.340 0.000 0.000 0.279 36 Q C -0.323 175.720 176.000 0.070 0.000 1.049 36 Q CA 0.193 56.015 55.803 0.033 0.000 0.825 36 Q CB 2.900 31.670 28.738 0.054 0.000 1.401 36 Q HN 1.241 nan 8.270 nan 0.000 0.404 37 G N 0.518 109.337 108.800 0.031 0.000 2.327 37 G HA2 0.553 4.513 3.960 0.000 0.000 0.291 37 G HA3 0.553 4.513 3.960 0.000 0.000 0.291 37 G C -2.000 172.901 174.900 0.003 0.000 1.290 37 G CA -0.204 44.918 45.100 0.037 0.000 0.857 37 G HN 0.840 nan 8.290 nan 0.000 0.520 38 A N -0.854 121.960 122.820 -0.009 0.000 2.374 38 A HA 0.834 5.154 4.320 0.000 0.000 0.305 38 A C -0.923 176.617 177.584 -0.073 0.000 1.053 38 A CA -0.553 51.465 52.037 -0.032 0.000 0.726 38 A CB 1.966 20.956 19.000 -0.016 0.000 1.229 38 A HN 1.653 nan 8.150 nan 0.000 0.431 39 V N 1.369 121.206 119.914 -0.128 0.000 2.604 39 V HA 0.764 4.884 4.120 0.000 0.000 0.305 39 V C -0.061 175.938 176.094 -0.158 0.000 1.043 39 V CA -0.439 61.720 62.300 -0.235 0.000 0.888 39 V CB 2.056 33.556 31.823 -0.539 0.000 0.995 39 V HN 0.889 nan 8.190 nan 0.000 0.429 40 S N 4.418 120.046 115.700 -0.120 0.000 2.677 40 S HA 0.795 5.266 4.470 0.000 0.000 0.283 40 S C -1.085 173.506 174.600 -0.014 0.000 1.159 40 S CA -0.307 57.881 58.200 -0.020 0.000 1.001 40 S CB 1.520 64.714 63.200 -0.009 0.000 1.032 40 S HN 0.614 nan 8.310 nan 0.000 0.487 41 I N 2.515 123.119 120.570 0.056 0.000 2.743 41 I HA 0.505 4.675 4.170 0.000 0.000 0.292 41 I C -1.238 174.918 176.117 0.066 0.000 1.343 41 I CA -0.478 60.857 61.300 0.058 0.000 1.038 41 I CB 1.929 39.969 38.000 0.067 0.000 1.311 41 I HN 0.654 nan 8.210 nan 0.000 0.426 42 R N 4.260 124.785 120.500 0.041 0.000 2.451 42 R HA 0.599 4.939 4.340 0.000 0.000 0.307 42 R C -1.059 175.266 176.300 0.042 0.000 0.965 42 R CA -0.381 55.734 56.100 0.024 0.000 0.865 42 R CB 1.234 31.539 30.300 0.009 0.000 1.174 42 R HN 0.754 nan 8.270 nan 0.000 0.455 43 T N 2.641 117.229 114.554 0.058 0.000 2.738 43 T HA 0.137 4.487 4.350 0.000 0.000 0.293 43 T C 1.455 176.184 174.700 0.048 0.000 0.913 43 T CA -0.470 61.676 62.100 0.077 0.000 1.103 43 T CB 0.798 69.740 68.868 0.123 0.000 0.880 43 T HN 0.614 nan 8.240 nan 0.000 0.526 44 M N 2.620 122.244 119.600 0.040 0.000 2.200 44 M HA 0.026 4.506 4.480 0.000 0.000 0.265 44 M C 1.224 177.540 176.300 0.028 0.000 1.066 44 M CA 0.952 56.267 55.300 0.026 0.000 1.127 44 M CB -0.046 32.566 32.600 0.020 0.000 1.379 44 M HN 0.853 nan 8.290 nan 0.000 0.420 45 T N -1.633 112.944 114.554 0.039 0.000 2.908 45 T HA 0.530 4.880 4.350 0.000 0.000 0.290 45 T C -2.718 172.017 174.700 0.059 0.000 1.034 45 T CA -2.109 60.015 62.100 0.039 0.000 1.010 45 T CB 1.526 70.415 68.868 0.036 0.000 1.068 45 T HN -0.087 nan 8.240 nan 0.000 0.481 46 P HA 0.305 nan 4.420 nan 0.000 0.269 46 P C -0.749 176.612 177.300 0.102 0.000 1.209 46 P CA -0.418 62.722 63.100 0.067 0.000 0.776 46 P CB 0.598 32.316 31.700 0.031 0.000 0.876 47 L N 2.126 123.445 121.223 0.161 0.000 2.330 47 L HA 0.427 4.767 4.340 0.000 0.000 0.271 47 L C 1.065 178.094 176.870 0.266 0.000 1.013 47 L CA -1.022 53.947 54.840 0.216 0.000 0.816 47 L CB 1.334 43.575 42.059 0.303 0.000 1.287 47 L HN 0.440 nan 8.230 nan 0.000 0.435 48 N N -0.333 118.518 118.700 0.252 0.000 2.476 48 N HA 0.072 4.813 4.740 0.000 0.000 0.287 48 N C 0.461 176.203 175.510 0.387 0.000 1.262 48 N CA -0.564 52.666 53.050 0.300 0.000 0.980 48 N CB 0.528 39.123 38.487 0.181 0.000 1.163 48 N HN 0.675 nan 8.380 nan 0.000 0.592 49 E N -0.173 120.260 120.200 0.389 0.000 2.038 49 E HA -0.273 4.078 4.350 0.000 0.000 0.195 49 E C 1.875 178.564 176.600 0.149 0.000 1.000 49 E CA 1.139 57.669 56.400 0.217 0.000 0.803 49 E CB -0.030 29.813 29.700 0.239 0.000 0.750 49 E HN 0.619 nan 8.360 nan 0.000 0.448 50 R N 0.274 120.880 120.500 0.177 0.000 2.096 50 R HA -0.248 4.092 4.340 0.000 0.000 0.240 50 R C 2.346 178.757 176.300 0.184 0.000 1.139 50 R CA 2.338 58.552 56.100 0.190 0.000 0.952 50 R CB -0.147 30.241 30.300 0.145 0.000 0.854 50 R HN 0.252 nan 8.270 nan 0.000 0.436 51 Q N -1.149 118.753 119.800 0.171 0.000 2.119 51 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 51 Q C 1.873 177.985 176.000 0.186 0.000 0.972 51 Q CA 1.640 57.535 55.803 0.153 0.000 0.847 51 Q CB -0.246 28.582 28.738 0.150 0.000 0.903 51 Q HN 0.415 nan 8.270 nan 0.000 0.433 52 Y N -0.084 120.252 120.300 0.060 0.000 2.181 52 Y HA -0.322 4.228 4.550 0.000 0.000 0.288 52 Y C 2.137 178.088 175.900 0.084 0.000 1.146 52 Y CA 1.512 59.616 58.100 0.006 0.000 1.164 52 Y CB -0.320 37.954 38.460 -0.308 0.000 0.982 52 Y HN 0.175 nan 8.280 nan 0.000 0.515 53 Y N 1.047 121.315 120.300 -0.053 0.000 2.181 53 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 53 Y C 2.508 178.442 175.900 0.057 0.000 1.146 53 Y CA 2.128 60.202 58.100 -0.044 0.000 1.164 53 Y CB -0.976 37.476 38.460 -0.013 0.000 0.982 53 Y HN 0.293 nan 8.280 nan 0.000 0.515 54 Q N 0.096 119.903 119.800 0.012 0.000 2.124 54 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 54 Q C 2.198 178.179 176.000 -0.032 0.000 0.977 54 Q CA 1.673 57.427 55.803 -0.082 0.000 0.850 54 Q CB -0.799 27.924 28.738 -0.026 0.000 0.901 54 Q HN 0.513 nan 8.270 nan 0.000 0.429 55 L N -0.186 121.051 121.223 0.023 0.000 1.989 55 L HA -0.130 4.210 4.340 0.000 0.000 0.211 55 L C 2.066 178.988 176.870 0.087 0.000 1.071 55 L CA 2.072 56.938 54.840 0.045 0.000 0.749 55 L CB -1.209 40.889 42.059 0.064 0.000 0.890 55 L HN 0.422 nan 8.230 nan 0.000 0.431 56 F N -0.368 119.540 119.950 -0.070 0.000 2.120 56 F HA -0.274 4.254 4.527 0.000 0.000 0.300 56 F C 2.088 177.888 175.800 -0.001 0.000 1.095 56 F CA 1.984 59.984 58.000 0.000 0.000 1.249 56 F CB -0.455 38.455 39.000 -0.150 0.000 0.995 56 F HN 0.103 nan 8.300 nan 0.000 0.480 57 L N 0.060 121.168 121.223 -0.191 0.000 2.017 57 L HA -0.265 4.075 4.340 0.000 0.000 0.208 57 L C 2.355 179.095 176.870 -0.217 0.000 1.073 57 L CA 1.459 56.110 54.840 -0.314 0.000 0.745 57 L CB -0.931 40.955 42.059 -0.288 0.000 0.894 57 L HN 0.174 nan 8.230 nan 0.000 0.432 58 N N 0.222 118.845 118.700 -0.128 0.000 2.084 58 N HA -0.155 4.585 4.740 0.000 0.000 0.190 58 N C 1.948 177.408 175.510 -0.083 0.000 1.030 58 N CA 1.284 54.283 53.050 -0.085 0.000 0.849 58 N CB -0.416 38.041 38.487 -0.051 0.000 1.012 58 N HN 0.258 nan 8.380 nan 0.000 0.423 59 L N 0.036 121.214 121.223 -0.076 0.000 2.046 59 L HA -0.124 4.216 4.340 0.000 0.000 0.208 59 L C 1.966 178.785 176.870 -0.085 0.000 1.077 59 L CA 0.596 55.386 54.840 -0.084 0.000 0.747 59 L CB -0.344 41.649 42.059 -0.110 0.000 0.896 59 L HN 0.096 nan 8.230 nan 0.000 0.432 60 L N -0.128 121.008 121.223 -0.145 0.000 2.083 60 L HA -0.215 4.125 4.340 0.000 0.000 0.209 60 L C 2.554 179.404 176.870 -0.033 0.000 1.083 60 L CA 1.620 56.387 54.840 -0.122 0.000 0.752 60 L CB -0.707 41.149 42.059 -0.340 0.000 0.899 60 L HN 0.286 nan 8.230 nan 0.000 0.433 61 E N -0.365 119.786 120.200 -0.082 0.000 2.058 61 E HA -0.263 4.087 4.350 0.000 0.000 0.194 61 E C 2.194 178.768 176.600 -0.043 0.000 0.997 61 E CA 1.236 57.601 56.400 -0.059 0.000 0.801 61 E CB -0.084 29.574 29.700 -0.070 0.000 0.746 61 E HN 0.448 nan 8.360 nan 0.000 0.450 62 A N 0.667 123.461 122.820 -0.043 0.000 2.024 62 A HA -0.177 4.143 4.320 0.000 0.000 0.220 62 A C 1.908 179.478 177.584 -0.023 0.000 1.164 62 A CA 1.285 53.300 52.037 -0.037 0.000 0.643 62 A CB -0.233 18.742 19.000 -0.041 0.000 0.806 62 A HN 0.302 nan 8.150 nan 0.000 0.451 63 Q N -1.436 118.371 119.800 0.012 0.000 2.320 63 Q HA 0.222 4.563 4.340 0.000 0.000 0.201 63 Q C 0.883 176.880 176.000 -0.006 0.000 0.910 63 Q CA 0.597 56.438 55.803 0.063 0.000 0.946 63 Q CB 0.310 29.147 28.738 0.166 0.000 1.062 63 Q HN 0.954 nan 8.270 nan 0.000 0.503 64 G N 0.849 109.589 108.800 -0.099 0.000 2.149 64 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 64 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 64 G C -0.560 174.059 174.900 -0.468 0.000 1.018 64 G CA -0.111 44.822 45.100 -0.277 0.000 0.728 64 G HN 0.277 nan 8.290 nan 0.000 0.508 65 Y N -0.357 119.902 120.300 -0.067 0.000 2.499 65 Y HA 0.745 5.295 4.550 0.000 0.000 0.347 65 Y C 0.429 176.273 175.900 -0.092 0.000 0.987 65 Y CA -0.256 57.801 58.100 -0.070 0.000 1.044 65 Y CB 2.214 40.630 38.460 -0.073 0.000 1.245 65 Y HN 0.552 nan 8.280 nan 0.000 0.461 66 A N 1.310 124.189 122.820 0.099 0.000 2.386 66 A HA 0.893 5.213 4.320 0.000 0.000 0.308 66 A C -1.600 176.001 177.584 0.028 0.000 1.128 66 A CA -0.769 51.280 52.037 0.021 0.000 0.789 66 A CB 1.212 20.218 19.000 0.010 0.000 1.325 66 A HN 0.471 nan 8.150 nan 0.000 0.437 67 V N 0.858 120.777 119.914 0.009 0.000 2.495 67 V HA 0.502 4.622 4.120 0.000 0.000 0.298 67 V C -0.652 175.485 176.094 0.072 0.000 1.031 67 V CA -0.482 61.855 62.300 0.062 0.000 0.871 67 V CB 1.588 33.476 31.823 0.107 0.000 0.988 67 V HN 0.614 nan 8.190 nan 0.000 0.432 68 V N 6.837 126.800 119.914 0.082 0.000 2.326 68 V HA 0.376 4.496 4.120 0.000 0.000 0.281 68 V C -2.271 173.871 176.094 0.080 0.000 1.015 68 V CA -1.746 60.595 62.300 0.068 0.000 0.823 68 V CB 1.751 33.604 31.823 0.050 0.000 1.009 68 V HN 0.745 nan 8.190 nan 0.000 0.436 69 P HA 0.381 nan 4.420 nan 0.000 0.276 69 P C -0.725 176.606 177.300 0.052 0.000 1.235 69 P CA -0.045 63.105 63.100 0.084 0.000 0.772 69 P CB 1.106 32.869 31.700 0.105 0.000 0.871 70 M N 0.201 119.823 119.600 0.037 0.000 2.704 70 M HA 0.287 4.767 4.480 0.000 0.000 0.284 70 M C 0.320 176.628 176.300 0.015 0.000 1.275 70 M CA -1.114 54.201 55.300 0.025 0.000 0.811 70 M CB 2.068 34.682 32.600 0.023 0.000 1.741 70 M HN 0.338 nan 8.290 nan 0.000 0.458 71 E N 1.966 122.173 120.200 0.011 0.000 2.760 71 E HA -0.229 4.121 4.350 0.000 0.000 0.268 71 E C 0.006 176.607 176.600 0.001 0.000 0.935 71 E CA 0.930 57.334 56.400 0.006 0.000 0.960 71 E CB 0.129 29.833 29.700 0.006 0.000 0.931 71 E HN 0.723 nan 8.360 nan 0.000 0.483 72 N N 3.821 122.519 118.700 -0.003 0.000 2.783 72 N HA -0.219 4.521 4.740 0.000 0.000 0.247 72 N C -1.070 174.431 175.510 -0.016 0.000 1.089 72 N CA 0.642 53.687 53.050 -0.008 0.000 0.690 72 N CB -0.793 37.690 38.487 -0.006 0.000 0.991 72 N HN 0.770 nan 8.380 nan 0.000 0.552 73 D N -1.278 119.109 120.400 -0.020 0.000 2.772 73 D HA -0.157 4.483 4.640 0.000 0.000 0.233 73 D C -0.395 175.883 176.300 -0.036 0.000 1.143 73 D CA 1.096 55.074 54.000 -0.036 0.000 0.700 73 D CB -1.158 39.615 40.800 -0.044 0.000 1.076 73 D HN 0.233 nan 8.370 nan 0.000 0.430 74 V N 0.962 120.865 119.914 -0.017 0.000 2.427 74 V HA 0.408 4.529 4.120 0.000 0.000 0.286 74 V C 0.775 176.875 176.094 0.009 0.000 1.034 74 V CA -0.584 61.711 62.300 -0.008 0.000 0.893 74 V CB 2.038 33.862 31.823 0.001 0.000 0.982 74 V HN 0.068 nan 8.190 nan 0.000 0.452 75 L N 5.202 126.435 121.223 0.016 0.000 2.318 75 L HA 0.509 4.849 4.340 0.000 0.000 0.277 75 L C 0.036 176.951 176.870 0.075 0.000 1.008 75 L CA -0.342 54.539 54.840 0.069 0.000 0.846 75 L CB 1.354 43.471 42.059 0.098 0.000 1.220 75 L HN 0.567 nan 8.230 nan 0.000 0.423 76 K N 2.865 123.308 120.400 0.072 0.000 2.227 76 K HA 0.484 4.804 4.320 0.000 0.000 0.280 76 K C -0.706 175.939 176.600 0.075 0.000 1.041 76 K CA -0.522 55.801 56.287 0.060 0.000 0.905 76 K CB 1.281 33.808 32.500 0.045 0.000 1.068 76 K HN 0.283 nan 8.250 nan 0.000 0.470 77 V N 4.688 124.642 119.914 0.066 0.000 2.686 77 V HA 0.395 4.515 4.120 0.000 0.000 0.295 77 V C 0.008 176.153 176.094 0.085 0.000 1.057 77 V CA -0.509 61.830 62.300 0.064 0.000 1.012 77 V CB 1.378 33.205 31.823 0.007 0.000 1.006 77 V HN 0.668 nan 8.190 nan 0.000 0.477 100 G N -0.047 108.752 108.800 -0.002 0.000 2.744 100 G HA2 0.147 4.107 3.960 0.000 0.000 0.211 100 G HA3 0.147 4.107 3.960 0.000 0.000 0.211 100 G C 0.486 175.384 174.900 -0.003 0.000 1.143 100 G CA 1.372 46.470 45.100 -0.003 0.000 0.788 100 G HN 0.402 nan 8.290 nan 0.000 0.534 101 D N -0.025 120.374 120.400 -0.003 0.000 2.350 101 D HA 0.037 4.677 4.640 0.000 0.000 0.213 101 D C 0.869 177.167 176.300 -0.004 0.000 1.031 101 D CA -0.016 53.981 54.000 -0.004 0.000 0.861 101 D CB 0.348 41.145 40.800 -0.004 0.000 0.926 101 D HN 0.459 nan 8.370 nan 0.000 0.520 102 E N 1.188 121.387 120.200 -0.002 0.000 2.366 102 E HA -0.019 4.331 4.350 0.000 0.000 0.266 102 E C 0.041 176.640 176.600 -0.002 0.000 1.015 102 E CA -0.350 56.049 56.400 -0.001 0.000 0.906 102 E CB 0.462 30.163 29.700 0.001 0.000 0.979 102 E HN -0.179 nan 8.360 nan 0.000 0.443 103 M N 5.164 124.762 119.600 -0.003 0.000 2.307 103 M HA 0.085 4.565 4.480 0.000 0.000 0.346 103 M C -0.316 175.986 176.300 0.003 0.000 1.552 103 M CA 0.096 55.392 55.300 -0.005 0.000 1.116 103 M CB -0.029 32.562 32.600 -0.015 0.000 1.889 103 M HN 0.410 nan 8.290 nan 0.000 0.460 104 V N 1.514 121.431 119.914 0.005 0.000 3.102 104 V HA 0.918 5.038 4.120 0.000 0.000 0.312 104 V C -0.513 175.591 176.094 0.017 0.000 1.135 104 V CA -0.646 61.662 62.300 0.014 0.000 1.022 104 V CB 2.193 34.022 31.823 0.010 0.000 1.056 104 V HN 0.768 nan 8.190 nan 0.000 0.436 105 T N 1.512 116.084 114.554 0.031 0.000 2.906 105 T HA 0.696 5.047 4.350 0.000 0.000 0.295 105 T C -1.204 173.517 174.700 0.036 0.000 1.061 105 T CA -0.571 61.550 62.100 0.034 0.000 1.000 105 T CB 1.637 70.539 68.868 0.057 0.000 1.103 105 T HN 1.204 nan 8.240 nan 0.000 0.486 106 K N 2.872 123.288 120.400 0.026 0.000 2.569 106 K HA 0.551 4.871 4.320 0.000 0.000 0.259 106 K C -2.025 174.584 176.600 0.015 0.000 0.932 106 K CA -0.679 55.622 56.287 0.022 0.000 0.833 106 K CB 1.822 34.328 32.500 0.010 0.000 1.340 106 K HN 0.434 nan 8.250 nan 0.000 0.429 107 V N 3.926 123.855 119.914 0.024 0.000 2.350 107 V HA 0.329 4.449 4.120 0.000 0.000 0.276 107 V C -0.433 175.668 176.094 0.011 0.000 1.028 107 V CA -0.765 61.546 62.300 0.018 0.000 0.860 107 V CB 1.412 33.259 31.823 0.039 0.000 0.990 107 V HN 0.486 nan 8.190 nan 0.000 0.453 108 V N 8.470 128.382 119.914 -0.003 0.000 2.328 108 V HA 0.364 4.484 4.120 0.000 0.000 0.278 108 V C -1.985 174.112 176.094 0.006 0.000 1.021 108 V CA -1.684 60.616 62.300 0.000 0.000 0.838 108 V CB 1.620 33.437 31.823 -0.010 0.000 0.999 108 V HN 0.726 nan 8.190 nan 0.000 0.447 109 P HA 0.323 nan 4.420 nan 0.000 0.274 109 P C -0.878 176.437 177.300 0.026 0.000 1.237 109 P CA -0.157 62.957 63.100 0.023 0.000 0.793 109 P CB 1.609 33.324 31.700 0.025 0.000 0.977 110 V N 3.231 123.164 119.914 0.031 0.000 2.588 110 V HA 0.384 4.505 4.120 0.000 0.000 0.304 110 V C 1.336 177.451 176.094 0.034 0.000 1.042 110 V CA -0.346 61.976 62.300 0.036 0.000 0.877 110 V CB 1.918 33.767 31.823 0.043 0.000 0.996 110 V HN 0.606 nan 8.190 nan 0.000 0.425 111 R N 2.378 122.898 120.500 0.032 0.000 2.369 111 R HA 0.237 4.577 4.340 0.000 0.000 0.210 111 R C 0.795 177.107 176.300 0.020 0.000 0.881 111 R CA 0.325 56.441 56.100 0.026 0.000 1.031 111 R CB 0.513 30.829 30.300 0.026 0.000 1.184 111 R HN 0.768 nan 8.270 nan 0.000 0.581 112 N N -0.701 118.011 118.700 0.020 0.000 2.166 112 N HA 0.122 4.862 4.740 0.000 0.000 0.213 112 N C -0.635 174.883 175.510 0.014 0.000 1.222 112 N CA 0.171 53.227 53.050 0.010 0.000 0.900 112 N CB 2.077 40.563 38.487 -0.002 0.000 1.055 112 N HN -0.113 nan 8.380 nan 0.000 0.515 113 V N 0.288 120.217 119.914 0.024 0.000 3.078 113 V HA 0.332 4.452 4.120 0.000 0.000 0.311 113 V C -0.412 175.703 176.094 0.035 0.000 1.138 113 V CA -0.897 61.419 62.300 0.027 0.000 1.007 113 V CB 2.499 34.341 31.823 0.032 0.000 1.045 113 V HN 0.023 nan 8.190 nan 0.000 0.432 114 S N 1.237 116.957 115.700 0.034 0.000 2.499 114 S HA 0.167 4.637 4.470 0.000 0.000 0.275 114 S C 1.221 175.858 174.600 0.062 0.000 1.257 114 S CA -0.050 58.174 58.200 0.040 0.000 1.050 114 S CB 1.133 64.349 63.200 0.026 0.000 0.937 114 S HN 1.071 nan 8.310 nan 0.000 0.490 115 V N 4.743 124.712 119.914 0.092 0.000 2.546 115 V HA -0.104 4.017 4.120 0.000 0.000 0.254 115 V C 2.236 178.440 176.094 0.182 0.000 1.076 115 V CA 1.220 63.619 62.300 0.164 0.000 1.087 115 V CB -0.773 31.191 31.823 0.236 0.000 0.674 115 V HN 0.762 nan 8.190 nan 0.000 0.470 116 R N 0.609 121.144 120.500 0.058 0.000 2.235 116 R HA 0.044 4.384 4.340 0.000 0.000 0.213 116 R C 2.052 178.332 176.300 -0.033 0.000 1.059 116 R CA 1.052 57.108 56.100 -0.074 0.000 0.997 116 R CB -0.520 29.704 30.300 -0.126 0.000 0.884 116 R HN 0.716 nan 8.270 nan 0.000 0.462 117 E N 0.518 120.727 120.200 0.014 0.000 2.418 117 E HA -0.037 4.313 4.350 0.000 0.000 0.197 117 E C 1.398 178.019 176.600 0.036 0.000 1.026 117 E CA 0.465 56.874 56.400 0.016 0.000 0.862 117 E CB 0.113 29.825 29.700 0.021 0.000 0.799 117 E HN 0.276 nan 8.360 nan 0.000 0.518 118 L N -0.416 120.851 121.223 0.074 0.000 2.529 118 L HA 0.186 4.526 4.340 0.000 0.000 0.223 118 L C 2.410 179.350 176.870 0.116 0.000 1.113 118 L CA 0.113 55.011 54.840 0.098 0.000 0.861 118 L CB -0.315 41.820 42.059 0.126 0.000 1.012 118 L HN 0.065 nan 8.230 nan 0.000 0.461 119 A N 1.766 124.641 122.820 0.091 0.000 1.892 119 A HA -0.155 4.165 4.320 0.000 0.000 0.218 119 A C -0.028 177.593 177.584 0.062 0.000 1.188 119 A CA 1.894 53.976 52.037 0.075 0.000 0.631 119 A CB -1.731 17.173 19.000 -0.160 0.000 0.822 119 A HN 0.272 nan 8.150 nan 0.000 0.447 120 P HA -0.171 nan 4.420 nan 0.000 0.215 120 P C 1.728 179.048 177.300 0.034 0.000 1.157 120 P CA 1.563 64.676 63.100 0.021 0.000 0.868 120 P CB -0.300 31.405 31.700 0.009 0.000 0.788 121 I N -3.989 116.605 120.570 0.040 0.000 2.546 121 I HA -0.108 4.062 4.170 0.000 0.000 0.255 121 I C 1.836 177.980 176.117 0.045 0.000 1.163 121 I CA 1.415 62.737 61.300 0.037 0.000 1.457 121 I CB -0.929 37.091 38.000 0.033 0.000 1.092 121 I HN -0.128 nan 8.210 nan 0.000 0.434 122 L N 0.741 122.005 121.223 0.069 0.000 2.156 122 L HA -0.032 4.308 4.340 0.000 0.000 0.208 122 L C 2.874 179.783 176.870 0.065 0.000 1.095 122 L CA 1.058 55.942 54.840 0.073 0.000 0.770 122 L CB -0.513 41.615 42.059 0.116 0.000 0.914 122 L HN 0.196 nan 8.230 nan 0.000 0.439 123 R N -0.299 120.242 120.500 0.068 0.000 2.073 123 R HA -0.179 4.161 4.340 0.000 0.000 0.229 123 R C 2.302 178.620 176.300 0.030 0.000 1.120 123 R CA 1.215 57.344 56.100 0.048 0.000 0.967 123 R CB -0.210 30.114 30.300 0.040 0.000 0.862 123 R HN 0.360 nan 8.270 nan 0.000 0.436 124 Q N 0.451 120.267 119.800 0.026 0.000 2.096 124 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 124 Q C 2.039 178.049 176.000 0.016 0.000 0.982 124 Q CA 1.826 57.640 55.803 0.018 0.000 0.850 124 Q CB -0.009 28.739 28.738 0.017 0.000 0.901 124 Q HN 0.158 nan 8.270 nan 0.000 0.422 125 M N -0.014 119.597 119.600 0.019 0.000 2.229 125 M HA -0.061 4.419 4.480 0.000 0.000 0.264 125 M C 1.582 177.888 176.300 0.011 0.000 1.063 125 M CA 1.414 56.722 55.300 0.014 0.000 1.114 125 M CB 0.014 32.624 32.600 0.016 0.000 1.387 125 M HN 0.296 nan 8.290 nan 0.000 0.420 126 I N -0.320 120.259 120.570 0.015 0.000 2.617 126 I HA -0.197 3.973 4.170 0.000 0.000 0.256 126 I C 1.066 177.187 176.117 0.007 0.000 1.167 126 I CA 0.823 62.129 61.300 0.010 0.000 1.469 126 I CB -0.553 37.455 38.000 0.015 0.000 1.098 126 I HN 0.204 nan 8.210 nan 0.000 0.436 127 D N 0.189 120.594 120.400 0.008 0.000 2.348 127 D HA -0.064 4.577 4.640 0.000 0.000 0.216 127 D C 2.112 178.414 176.300 0.003 0.000 0.970 127 D CA 0.735 54.738 54.000 0.005 0.000 0.889 127 D CB 0.211 41.015 40.800 0.006 0.000 0.912 127 D HN 0.109 nan 8.370 nan 0.000 0.524 128 S N -0.437 115.265 115.700 0.004 0.000 2.486 128 S HA 0.126 4.596 4.470 0.000 0.000 0.220 128 S C 1.911 176.511 174.600 0.000 0.000 1.011 128 S CA 0.404 58.605 58.200 0.002 0.000 0.921 128 S CB 0.481 63.683 63.200 0.003 0.000 0.785 128 S HN 0.305 nan 8.310 nan 0.000 0.517 129 A N 1.196 124.017 122.820 0.000 0.000 2.016 129 A HA 0.523 4.843 4.320 0.000 0.000 0.217 129 A C 1.402 178.984 177.584 -0.003 0.000 1.162 129 A CA 0.980 53.017 52.037 -0.002 0.000 0.662 129 A CB -0.827 18.172 19.000 -0.002 0.000 0.812 129 A HN 0.776 nan 8.150 nan 0.000 0.450 130 G N -0.932 107.866 108.800 -0.003 0.000 2.615 130 G HA2 0.058 4.018 3.960 0.000 0.000 0.218 130 G HA3 0.058 4.018 3.960 0.000 0.000 0.218 130 G C 0.147 175.043 174.900 -0.007 0.000 1.339 130 G CA 0.165 45.261 45.100 -0.005 0.000 0.884 130 G HN 1.710 nan 8.290 nan 0.000 0.559 131 S N -0.870 114.825 115.700 -0.009 0.000 2.690 131 S HA 0.749 5.219 4.470 0.000 0.000 0.291 131 S C 1.319 175.910 174.600 -0.014 0.000 1.138 131 S CA 0.784 58.977 58.200 -0.012 0.000 1.013 131 S CB 1.570 64.762 63.200 -0.014 0.000 1.053 131 S HN 2.944 nan 8.310 nan 0.000 0.539 132 G N 1.074 109.864 108.800 -0.017 0.000 2.132 132 G HA2 -0.188 3.772 3.960 0.000 0.000 0.234 132 G HA3 -0.188 3.772 3.960 0.000 0.000 0.234 132 G C -0.356 174.533 174.900 -0.019 0.000 0.989 132 G CA -0.144 44.944 45.100 -0.020 0.000 0.676 132 G HN 0.789 nan 8.290 nan 0.000 0.522 133 N N -0.412 118.279 118.700 -0.015 0.000 2.361 133 N HA 0.656 5.396 4.740 0.000 0.000 0.302 133 N C -0.668 174.833 175.510 -0.014 0.000 1.074 133 N CA -0.267 52.775 53.050 -0.015 0.000 0.850 133 N CB 2.637 41.117 38.487 -0.011 0.000 1.228 133 N HN 0.136 nan 8.380 nan 0.000 0.491 134 V N 1.349 121.251 119.914 -0.019 0.000 2.733 134 V HA 0.341 4.461 4.120 0.000 0.000 0.306 134 V C -0.270 175.800 176.094 -0.040 0.000 1.084 134 V CA -0.873 61.416 62.300 -0.020 0.000 0.905 134 V CB 2.189 33.999 31.823 -0.021 0.000 1.010 134 V HN 0.321 nan 8.190 nan 0.000 0.424 135 V N 4.000 123.887 119.914 -0.045 0.000 2.394 135 V HA 0.510 4.630 4.120 0.000 0.000 0.282 135 V C -0.154 175.850 176.094 -0.150 0.000 1.031 135 V CA -0.553 61.661 62.300 -0.144 0.000 0.881 135 V CB 1.542 33.261 31.823 -0.173 0.000 0.982 135 V HN 0.970 nan 8.190 nan 0.000 0.451 136 N N 2.618 121.180 118.700 -0.230 0.000 2.335 136 N HA 0.691 5.431 4.740 0.000 0.000 0.304 136 N C -1.629 173.711 175.510 -0.283 0.000 1.135 136 N CA -0.633 52.350 53.050 -0.112 0.000 0.817 136 N CB 2.008 40.475 38.487 -0.034 0.000 1.294 136 N HN 0.621 nan 8.380 nan 0.000 0.497 137 Y N -0.465 119.842 120.300 0.010 0.000 2.409 137 Y HA 0.364 4.914 4.550 0.000 0.000 0.343 137 Y C -0.509 175.403 175.900 0.019 0.000 0.973 137 Y CA -0.946 57.163 58.100 0.015 0.000 1.064 137 Y CB 1.596 40.064 38.460 0.012 0.000 1.207 137 Y HN 0.333 nan 8.280 nan 0.000 0.452 138 D N 3.514 124.004 120.400 0.150 0.000 2.278 138 D HA 0.282 4.922 4.640 0.000 0.000 0.245 138 D C -2.023 174.335 176.300 0.097 0.000 1.052 138 D CA -2.311 51.750 54.000 0.101 0.000 0.834 138 D CB 2.538 43.381 40.800 0.071 0.000 1.194 138 D HN 0.245 nan 8.370 nan 0.000 0.481 139 P HA -0.148 nan 4.420 nan 0.000 0.217 139 P C 1.180 178.514 177.300 0.057 0.000 1.148 139 P CA 1.071 64.209 63.100 0.063 0.000 0.828 139 P CB 0.120 31.852 31.700 0.053 0.000 0.783 140 S N -1.927 113.807 115.700 0.057 0.000 2.603 140 S HA -0.058 4.413 4.470 0.000 0.000 0.229 140 S C 0.816 175.446 174.600 0.050 0.000 0.972 140 S CA 0.581 58.811 58.200 0.050 0.000 0.935 140 S CB -1.404 61.825 63.200 0.050 0.000 0.769 140 S HN 0.123 nan 8.310 nan 0.000 0.536 141 N N -0.507 118.229 118.700 0.060 0.000 2.862 141 N HA -0.149 4.591 4.740 0.000 0.000 0.246 141 N C -0.598 174.946 175.510 0.056 0.000 1.111 141 N CA 0.776 53.864 53.050 0.064 0.000 0.688 141 N CB -1.798 36.720 38.487 0.052 0.000 1.018 141 N HN 0.785 nan 8.380 nan 0.000 0.556 142 V N -1.928 118.017 119.914 0.052 0.000 2.864 142 V HA 0.793 4.914 4.120 0.000 0.000 0.314 142 V C 0.474 176.572 176.094 0.006 0.000 1.073 142 V CA -0.979 61.339 62.300 0.031 0.000 0.956 142 V CB 2.203 34.044 31.823 0.031 0.000 1.023 142 V HN 0.121 nan 8.190 nan 0.000 0.435 143 I N 3.800 124.346 120.570 -0.039 0.000 2.404 143 I HA 0.486 4.656 4.170 0.000 0.000 0.293 143 I C -0.109 175.940 176.117 -0.113 0.000 0.992 143 I CA -0.439 60.774 61.300 -0.144 0.000 1.149 143 I CB 1.847 39.731 38.000 -0.193 0.000 1.315 143 I HN 0.677 nan 8.210 nan 0.000 0.446 144 M N 7.219 126.739 119.600 -0.133 0.000 2.238 144 M HA 0.534 5.015 4.480 0.000 0.000 0.350 144 M C -1.613 174.627 176.300 -0.101 0.000 1.138 144 M CA -0.543 54.712 55.300 -0.075 0.000 1.040 144 M CB 1.144 33.724 32.600 -0.033 0.000 1.639 144 M HN 0.469 nan 8.290 nan 0.000 0.451 145 L N 4.568 125.754 121.223 -0.060 0.000 2.325 145 L HA 0.521 4.861 4.340 0.000 0.000 0.281 145 L C -0.735 176.119 176.870 -0.027 0.000 1.004 145 L CA -0.589 54.218 54.840 -0.055 0.000 0.823 145 L CB 1.926 43.958 42.059 -0.045 0.000 1.236 145 L HN 0.661 nan 8.230 nan 0.000 0.415 146 T N 2.095 116.633 114.554 -0.027 0.000 2.815 146 T HA 0.785 5.135 4.350 0.000 0.000 0.289 146 T C 0.219 174.909 174.700 -0.017 0.000 1.000 146 T CA -0.528 61.564 62.100 -0.014 0.000 0.958 146 T CB 1.884 70.745 68.868 -0.013 0.000 0.944 146 T HN 0.929 nan 8.240 nan 0.000 0.442 147 G N 2.317 111.110 108.800 -0.012 0.000 2.356 147 G HA2 0.379 4.339 3.960 0.000 0.000 0.281 147 G HA3 0.379 4.339 3.960 0.000 0.000 0.281 147 G C -1.571 173.323 174.900 -0.010 0.000 1.246 147 G CA -1.092 44.000 45.100 -0.013 0.000 0.889 147 G HN 0.612 nan 8.290 nan 0.000 0.486 148 R N 0.328 120.822 120.500 -0.010 0.000 2.438 148 R HA 0.499 4.839 4.340 0.000 0.000 0.287 148 R C 1.657 177.953 176.300 -0.006 0.000 1.077 148 R CA 0.326 56.422 56.100 -0.007 0.000 1.034 148 R CB 1.370 31.666 30.300 -0.008 0.000 0.993 148 R HN 0.718 nan 8.270 nan 0.000 0.459 149 A N 2.235 125.053 122.820 -0.004 0.000 1.909 149 A HA -0.312 4.008 4.320 0.000 0.000 0.221 149 A C 2.137 179.719 177.584 -0.004 0.000 1.223 149 A CA 2.620 54.655 52.037 -0.003 0.000 0.658 149 A CB -0.966 18.033 19.000 -0.002 0.000 0.831 149 A HN 0.885 nan 8.150 nan 0.000 0.462 150 S N -0.837 114.861 115.700 -0.004 0.000 2.383 150 S HA -0.117 4.354 4.470 0.000 0.000 0.229 150 S C 1.715 176.312 174.600 -0.004 0.000 1.030 150 S CA 1.587 59.785 58.200 -0.004 0.000 1.002 150 S CB -0.875 62.323 63.200 -0.004 0.000 0.829 150 S HN 0.327 nan 8.310 nan 0.000 0.467 151 V N 1.342 121.253 119.914 -0.005 0.000 2.407 151 V HA -0.044 4.076 4.120 0.000 0.000 0.245 151 V C 2.653 178.742 176.094 -0.007 0.000 1.041 151 V CA 1.231 63.528 62.300 -0.006 0.000 1.040 151 V CB -0.681 31.138 31.823 -0.007 0.000 0.671 151 V HN 0.432 nan 8.190 nan 0.000 0.455 152 V N 0.550 120.459 119.914 -0.008 0.000 2.332 152 V HA -0.283 3.837 4.120 0.000 0.000 0.248 152 V C 2.630 178.719 176.094 -0.008 0.000 1.055 152 V CA 2.380 64.674 62.300 -0.010 0.000 1.038 152 V CB -0.581 31.237 31.823 -0.008 0.000 0.651 152 V HN 0.677 nan 8.190 nan 0.000 0.450 153 E N 0.691 120.888 120.200 -0.006 0.000 2.077 153 E HA -0.249 4.101 4.350 0.000 0.000 0.193 153 E C 2.264 178.860 176.600 -0.005 0.000 0.989 153 E CA 1.702 58.099 56.400 -0.005 0.000 0.800 153 E CB -0.324 29.373 29.700 -0.005 0.000 0.746 153 E HN 0.461 nan 8.360 nan 0.000 0.452 154 R N -0.580 119.918 120.500 -0.005 0.000 2.075 154 R HA 0.016 4.356 4.340 0.000 0.000 0.232 154 R C 2.490 178.788 176.300 -0.002 0.000 1.126 154 R CA 1.459 57.557 56.100 -0.003 0.000 0.963 154 R CB -0.275 30.024 30.300 -0.002 0.000 0.858 154 R HN 0.251 nan 8.270 nan 0.000 0.435 155 L N -0.616 120.604 121.223 -0.005 0.000 2.093 155 L HA -0.140 4.200 4.340 0.000 0.000 0.208 155 L C 2.220 179.086 176.870 -0.007 0.000 1.085 155 L CA 1.350 56.185 54.840 -0.007 0.000 0.755 155 L CB -0.516 41.533 42.059 -0.017 0.000 0.904 155 L HN 0.249 nan 8.230 nan 0.000 0.435 156 T N -0.881 113.667 114.554 -0.009 0.000 2.708 156 T HA -0.215 4.135 4.350 0.000 0.000 0.266 156 T C 1.737 176.436 174.700 -0.002 0.000 1.037 156 T CA 1.392 63.488 62.100 -0.006 0.000 1.146 156 T CB -0.208 68.657 68.868 -0.006 0.000 0.865 156 T HN 0.335 nan 8.240 nan 0.000 0.435 157 E N 0.282 120.480 120.200 -0.003 0.000 2.070 157 E HA -0.147 4.204 4.350 0.000 0.000 0.197 157 E C 2.317 178.919 176.600 0.002 0.000 1.004 157 E CA 1.244 57.642 56.400 -0.004 0.000 0.805 157 E CB -0.273 29.424 29.700 -0.006 0.000 0.744 157 E HN 0.247 nan 8.360 nan 0.000 0.451 158 V N 1.036 120.953 119.914 0.007 0.000 2.261 158 V HA -0.273 3.847 4.120 0.000 0.000 0.246 158 V C 2.238 178.345 176.094 0.022 0.000 1.047 158 V CA 1.711 64.020 62.300 0.015 0.000 1.015 158 V CB -0.428 31.404 31.823 0.016 0.000 0.642 158 V HN 0.279 nan 8.190 nan 0.000 0.446 159 I N -0.291 120.290 120.570 0.019 0.000 2.163 159 I HA -0.350 3.821 4.170 0.000 0.000 0.243 159 I C 2.744 178.880 176.117 0.033 0.000 1.085 159 I CA 1.833 63.149 61.300 0.026 0.000 1.347 159 I CB -0.466 37.542 38.000 0.013 0.000 1.044 159 I HN 0.374 nan 8.210 nan 0.000 0.408 160 Q N -0.039 119.777 119.800 0.026 0.000 2.124 160 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 160 Q C 2.376 178.407 176.000 0.051 0.000 0.977 160 Q CA 1.293 57.117 55.803 0.034 0.000 0.850 160 Q CB -0.190 28.555 28.738 0.011 0.000 0.901 160 Q HN 0.409 nan 8.270 nan 0.000 0.429 161 R N 0.234 120.755 120.500 0.035 0.000 2.070 161 R HA -0.128 4.212 4.340 0.000 0.000 0.233 161 R C 2.135 178.482 176.300 0.078 0.000 1.137 161 R CA 1.382 57.509 56.100 0.046 0.000 0.945 161 R CB -0.141 30.173 30.300 0.024 0.000 0.845 161 R HN 0.110 nan 8.270 nan 0.000 0.430 162 V N 1.391 121.341 119.914 0.059 0.000 2.515 162 V HA -0.206 3.914 4.120 0.000 0.000 0.250 162 V C 1.926 178.057 176.094 0.061 0.000 1.058 162 V CA 2.015 64.349 62.300 0.055 0.000 1.064 162 V CB -0.538 31.311 31.823 0.045 0.000 0.675 162 V HN 0.404 nan 8.190 nan 0.000 0.461 163 D N -0.321 120.121 120.400 0.070 0.000 2.097 163 D HA -0.217 4.423 4.640 0.000 0.000 0.197 163 D C 2.092 178.440 176.300 0.079 0.000 0.984 163 D CA 1.715 55.754 54.000 0.066 0.000 0.826 163 D CB -0.181 40.658 40.800 0.065 0.000 0.973 163 D HN 0.614 nan 8.370 nan 0.000 0.460 164 H N -0.411 118.666 119.070 0.012 0.000 2.387 164 H HA 0.030 4.586 4.556 0.000 0.000 0.299 164 H C 1.770 177.104 175.328 0.009 0.000 1.090 164 H CA 1.974 58.028 56.048 0.010 0.000 1.332 164 H CB -0.152 29.615 29.762 0.008 0.000 1.386 164 H HN 0.145 nan 8.280 nan 0.000 0.516 165 A N -0.260 122.616 122.820 0.093 0.000 2.067 165 A HA 0.005 4.325 4.320 0.000 0.000 0.219 165 A C 2.306 179.883 177.584 -0.013 0.000 1.158 165 A CA 1.192 53.252 52.037 0.038 0.000 0.661 165 A CB -0.773 18.261 19.000 0.057 0.000 0.801 165 A HN 0.546 nan 8.150 nan 0.000 0.452 166 G N -1.220 107.572 108.800 -0.014 0.000 3.383 166 G HA2 0.151 4.111 3.960 0.000 0.000 0.251 166 G HA3 0.151 4.111 3.960 0.000 0.000 0.251 166 G C 0.561 175.434 174.900 -0.044 0.000 1.203 166 G CA 0.417 45.505 45.100 -0.019 0.000 0.852 166 G HN 0.418 nan 8.290 nan 0.000 0.531 167 N N 0.090 118.735 118.700 -0.092 0.000 2.194 167 N HA 0.097 4.837 4.740 0.000 0.000 0.231 167 N C 0.429 175.864 175.510 -0.125 0.000 1.247 167 N CA -0.447 52.536 53.050 -0.112 0.000 0.884 167 N CB 0.241 38.633 38.487 -0.160 0.000 1.146 167 N HN 0.090 nan 8.380 nan 0.000 0.516 168 R N 0.826 121.264 120.500 -0.102 0.000 2.502 168 R HA 0.041 4.381 4.340 0.000 0.000 0.292 168 R C 0.287 176.553 176.300 -0.056 0.000 0.998 168 R CA 0.377 56.427 56.100 -0.084 0.000 1.056 168 R CB 0.138 30.409 30.300 -0.048 0.000 0.939 168 R HN 0.230 nan 8.270 nan 0.000 0.411 169 T N 0.578 115.101 114.554 -0.052 0.000 2.916 169 T HA 0.110 4.460 4.350 0.000 0.000 0.303 169 T C 0.152 174.840 174.700 -0.021 0.000 1.025 169 T CA -0.602 61.478 62.100 -0.032 0.000 1.142 169 T CB 0.968 69.820 68.868 -0.025 0.000 0.947 169 T HN 0.476 nan 8.240 nan 0.000 0.544 170 E N 1.260 121.450 120.200 -0.016 0.000 2.232 170 E HA 0.538 4.889 4.350 0.000 0.000 0.264 170 E C -0.476 176.119 176.600 -0.007 0.000 0.973 170 E CA -0.886 55.508 56.400 -0.011 0.000 0.849 170 E CB 1.792 31.486 29.700 -0.010 0.000 1.198 170 E HN 0.797 nan 8.360 nan 0.000 0.407 171 E N 0.754 120.951 120.200 -0.005 0.000 2.343 171 E HA 0.293 4.643 4.350 0.000 0.000 0.278 171 E C -1.774 174.825 176.600 -0.002 0.000 0.910 171 E CA -0.588 55.810 56.400 -0.003 0.000 0.757 171 E CB 2.157 31.855 29.700 -0.002 0.000 1.218 171 E HN 0.168 nan 8.360 nan 0.000 0.435 172 V N 5.243 125.157 119.914 -0.002 0.000 2.350 172 V HA 0.389 4.509 4.120 0.000 0.000 0.276 172 V C 0.017 176.110 176.094 -0.001 0.000 1.028 172 V CA -0.464 61.836 62.300 -0.001 0.000 0.860 172 V CB 0.933 32.755 31.823 -0.001 0.000 0.990 172 V HN 0.547 nan 8.190 nan 0.000 0.453 173 I N 8.260 128.829 120.570 -0.000 0.000 2.328 173 I HA 0.353 4.523 4.170 0.000 0.000 0.287 173 I C -2.073 174.044 176.117 0.000 0.000 1.012 173 I CA -1.871 59.429 61.300 0.000 0.000 1.195 173 I CB 1.909 39.910 38.000 0.000 0.000 1.350 173 I HN 0.420 nan 8.210 nan 0.000 0.464 174 P HA 0.322 nan 4.420 nan 0.000 0.274 174 P C -0.966 176.335 177.300 0.000 0.000 1.237 174 P CA -0.222 62.879 63.100 0.000 0.000 0.793 174 P CB 1.392 33.092 31.700 0.000 0.000 0.977 175 L N 1.183 122.406 121.223 0.000 0.000 2.370 175 L HA 0.385 4.725 4.340 0.000 0.000 0.266 175 L C 0.730 177.600 176.870 0.001 0.000 1.002 175 L CA -0.579 54.261 54.840 0.001 0.000 0.818 175 L CB 2.087 44.146 42.059 0.001 0.000 1.325 175 L HN 0.215 nan 8.230 nan 0.000 0.418 176 D N -0.203 120.197 120.400 0.001 0.000 2.615 176 D HA 0.049 4.689 4.640 0.000 0.000 0.259 176 D C 1.003 177.303 176.300 0.001 0.000 0.999 176 D CA 0.930 54.930 54.000 0.001 0.000 0.938 176 D CB 0.345 41.146 40.800 0.001 0.000 1.121 176 D HN 0.495 nan 8.370 nan 0.000 0.487 177 N N 0.500 119.201 118.700 0.001 0.000 2.545 177 N HA 0.223 4.964 4.740 0.000 0.000 0.190 177 N C 0.602 176.112 175.510 0.001 0.000 1.043 177 N CA 0.338 53.388 53.050 0.001 0.000 0.879 177 N CB 0.507 38.994 38.487 0.001 0.000 1.210 177 N HN 0.032 nan 8.380 nan 0.000 0.437 178 A N 0.226 123.046 122.820 0.001 0.000 2.259 178 A HA 0.553 4.873 4.320 0.000 0.000 0.278 178 A C 0.216 177.800 177.584 0.001 0.000 1.107 178 A CA -0.311 51.726 52.037 0.001 0.000 0.828 178 A CB 0.328 19.328 19.000 0.001 0.000 1.111 178 A HN 0.131 nan 8.150 nan 0.000 0.498 179 S N -0.833 114.868 115.700 0.001 0.000 2.508 179 S HA 0.478 4.948 4.470 0.000 0.000 0.284 179 S C 1.042 175.642 174.600 0.001 0.000 1.192 179 S CA -0.060 58.140 58.200 0.001 0.000 1.070 179 S CB 1.124 64.325 63.200 0.001 0.000 1.004 179 S HN 1.392 nan 8.310 nan 0.000 0.493 180 A N 4.296 127.116 122.820 0.001 0.000 1.930 180 A HA 0.016 4.336 4.320 0.000 0.000 0.217 180 A C 2.255 179.839 177.584 0.001 0.000 1.175 180 A CA 1.953 53.990 52.037 0.000 0.000 0.627 180 A CB -1.133 17.867 19.000 0.000 0.000 0.815 180 A HN 0.847 nan 8.150 nan 0.000 0.443 181 S N -0.343 115.357 115.700 0.000 0.000 2.368 181 S HA -0.145 4.325 4.470 0.000 0.000 0.224 181 S C 1.955 176.555 174.600 0.001 0.000 1.029 181 S CA 1.100 59.300 58.200 0.001 0.000 0.988 181 S CB -0.325 62.875 63.200 0.000 0.000 0.838 181 S HN 0.672 nan 8.310 nan 0.000 0.462 182 E N 1.439 121.639 120.200 0.001 0.000 2.077 182 E HA -0.136 4.214 4.350 0.000 0.000 0.193 182 E C 1.944 178.545 176.600 0.001 0.000 0.989 182 E CA 1.062 57.462 56.400 0.001 0.000 0.800 182 E CB -0.208 29.492 29.700 0.001 0.000 0.746 182 E HN 0.509 nan 8.360 nan 0.000 0.452 183 I N 0.645 121.216 120.570 0.001 0.000 2.233 183 I HA -0.199 3.971 4.170 0.000 0.000 0.243 183 I C 2.661 178.778 176.117 0.001 0.000 1.093 183 I CA 0.858 62.159 61.300 0.001 0.000 1.380 183 I CB -0.388 37.613 38.000 0.001 0.000 1.067 183 I HN 0.074 nan 8.210 nan 0.000 0.413 184 A N 0.845 123.665 122.820 0.001 0.000 1.908 184 A HA -0.233 4.087 4.320 0.000 0.000 0.218 184 A C 2.416 180.000 177.584 0.001 0.000 1.181 184 A CA 1.569 53.606 52.037 0.001 0.000 0.627 184 A CB -0.611 18.389 19.000 0.001 0.000 0.818 184 A HN 0.287 nan 8.150 nan 0.000 0.445 185 R N -0.774 119.727 120.500 0.001 0.000 2.082 185 R HA -0.113 4.227 4.340 0.000 0.000 0.234 185 R C 2.145 178.446 176.300 0.001 0.000 1.136 185 R CA 1.750 57.850 56.100 0.001 0.000 0.935 185 R CB -0.682 29.618 30.300 0.001 0.000 0.842 185 R HN 0.406 nan 8.270 nan 0.000 0.430 186 V N 1.677 121.592 119.914 0.001 0.000 2.295 186 V HA -0.251 3.869 4.120 0.000 0.000 0.246 186 V C 2.409 178.504 176.094 0.002 0.000 1.049 186 V CA 1.676 63.977 62.300 0.001 0.000 1.024 186 V CB -0.467 31.357 31.823 0.001 0.000 0.648 186 V HN 0.302 nan 8.190 nan 0.000 0.447 187 L N -0.293 120.931 121.223 0.002 0.000 2.005 187 L HA -0.174 4.166 4.340 0.000 0.000 0.207 187 L C 2.668 179.540 176.870 0.002 0.000 1.072 187 L CA 1.986 56.828 54.840 0.002 0.000 0.744 187 L CB -0.654 41.407 42.059 0.002 0.000 0.895 187 L HN 0.349 nan 8.230 nan 0.000 0.433 188 E N 0.202 120.403 120.200 0.002 0.000 2.153 188 E HA -0.172 4.178 4.350 0.000 0.000 0.194 188 E C 2.201 178.803 176.600 0.002 0.000 0.988 188 E CA 1.346 57.747 56.400 0.002 0.000 0.811 188 E CB -0.023 29.678 29.700 0.002 0.000 0.746 188 E HN 0.202 nan 8.360 nan 0.000 0.466 189 S N -0.224 115.477 115.700 0.002 0.000 2.372 189 S HA -0.151 4.319 4.470 0.000 0.000 0.227 189 S C 1.399 176.001 174.600 0.002 0.000 1.044 189 S CA 1.387 59.588 58.200 0.002 0.000 1.050 189 S CB -0.235 62.966 63.200 0.002 0.000 0.901 189 S HN 0.333 nan 8.310 nan 0.000 0.447 190 L N 1.242 122.466 121.223 0.002 0.000 2.653 190 L HA 0.167 4.507 4.340 0.000 0.000 0.232 190 L C 0.603 177.475 176.870 0.003 0.000 1.169 190 L CA -0.216 54.626 54.840 0.003 0.000 0.951 190 L CB -0.466 41.595 42.059 0.002 0.000 1.181 190 L HN 0.137 nan 8.230 nan 0.000 0.460 206 I N 1.430 122.001 120.570 0.001 0.000 2.500 206 I HA 0.579 4.749 4.170 0.000 0.000 0.286 206 I C -0.998 175.119 176.117 0.000 0.000 1.063 206 I CA -1.087 60.214 61.300 0.001 0.000 1.062 206 I CB 2.066 40.067 38.000 0.001 0.000 1.223 206 I HN 0.447 nan 8.210 nan 0.000 0.435 207 V N 4.066 123.980 119.914 -0.000 0.000 2.769 207 V HA 0.716 4.836 4.120 0.000 0.000 0.312 207 V C 0.237 176.331 176.094 -0.000 0.000 1.061 207 V CA -0.770 61.530 62.300 -0.000 0.000 0.931 207 V CB 1.920 33.743 31.823 -0.000 0.000 1.010 207 V HN 0.796 nan 8.190 nan 0.000 0.433 208 A N 1.675 124.495 122.820 0.000 0.000 2.301 208 A HA 0.601 4.921 4.320 0.000 0.000 0.298 208 A C -0.381 177.203 177.584 -0.000 0.000 1.185 208 A CA -0.215 51.822 52.037 0.000 0.000 0.830 208 A CB 0.448 19.448 19.000 0.000 0.000 1.112 208 A HN 0.864 nan 8.150 nan 0.000 0.508 209 D N 2.164 122.564 120.400 -0.000 0.000 2.467 209 D HA 0.205 4.846 4.640 0.000 0.000 0.220 209 D C 0.862 177.162 176.300 -0.000 0.000 1.103 209 D CA -0.118 53.882 54.000 -0.000 0.000 0.886 209 D CB 0.531 41.331 40.800 -0.000 0.000 1.025 209 D HN 0.587 nan 8.370 nan 0.000 0.514 210 E N 2.438 122.638 120.200 -0.000 0.000 2.268 210 E HA -0.162 4.188 4.350 0.000 0.000 0.195 210 E C 1.614 178.214 176.600 0.000 0.000 0.995 210 E CA 0.316 56.716 56.400 0.000 0.000 0.836 210 E CB 0.380 30.080 29.700 0.000 0.000 0.763 210 E HN 0.454 nan 8.360 nan 0.000 0.491 211 R N 0.771 121.271 120.500 0.000 0.000 2.070 211 R HA -0.115 4.226 4.340 0.000 0.000 0.233 211 R C 2.246 178.546 176.300 0.000 0.000 1.137 211 R CA 2.045 58.145 56.100 0.000 0.000 0.945 211 R CB -0.145 30.155 30.300 0.000 0.000 0.845 211 R HN 0.182 nan 8.270 nan 0.000 0.430 212 T N -2.695 111.859 114.554 0.000 0.000 3.105 212 T HA 0.089 4.439 4.350 0.000 0.000 0.253 212 T C 0.287 174.987 174.700 0.000 0.000 1.047 212 T CA 0.158 62.258 62.100 0.000 0.000 0.944 212 T CB -0.103 68.765 68.868 -0.000 0.000 1.016 212 T HN 0.368 nan 8.240 nan 0.000 0.544 213 N N 1.272 119.972 118.700 0.000 0.000 2.707 213 N HA -0.174 4.566 4.740 0.000 0.000 0.253 213 N C -0.939 174.571 175.510 0.000 0.000 0.998 213 N CA 0.657 53.707 53.050 0.000 0.000 0.751 213 N CB -1.333 37.154 38.487 0.000 0.000 0.920 213 N HN 0.612 nan 8.380 nan 0.000 0.539 214 S N -1.138 114.562 115.700 0.000 0.000 2.621 214 S HA 0.710 5.180 4.470 0.000 0.000 0.302 214 S C -0.165 174.435 174.600 -0.000 0.000 1.093 214 S CA -0.845 57.355 58.200 0.000 0.000 1.017 214 S CB 2.441 65.641 63.200 -0.000 0.000 1.077 214 S HN 0.062 nan 8.310 nan 0.000 0.517 215 V N 2.238 122.152 119.914 0.000 0.000 2.459 215 V HA 0.436 4.556 4.120 0.000 0.000 0.295 215 V C -0.826 175.268 176.094 -0.000 0.000 1.029 215 V CA -0.620 61.680 62.300 0.000 0.000 0.874 215 V CB 1.258 33.081 31.823 0.000 0.000 0.985 215 V HN 0.665 nan 8.190 nan 0.000 0.438 216 I N 5.320 125.890 120.570 -0.001 0.000 2.331 216 I HA 0.406 4.577 4.170 0.000 0.000 0.292 216 I C -0.035 176.081 176.117 -0.001 0.000 0.998 216 I CA 0.135 61.434 61.300 -0.001 0.000 1.267 216 I CB 1.627 39.626 38.000 -0.002 0.000 1.386 216 I HN 0.275 nan 8.210 nan 0.000 0.476 217 V N 5.574 125.487 119.914 -0.002 0.000 2.604 217 V HA 0.582 4.702 4.120 0.000 0.000 0.305 217 V C -0.211 175.881 176.094 -0.003 0.000 1.043 217 V CA -0.415 61.884 62.300 -0.001 0.000 0.888 217 V CB 2.088 33.911 31.823 -0.000 0.000 0.995 217 V HN 0.776 nan 8.190 nan 0.000 0.429 218 S N 2.153 117.851 115.700 -0.003 0.000 2.536 218 S HA 0.991 5.461 4.470 0.000 0.000 0.298 218 S C 0.171 174.769 174.600 -0.004 0.000 1.083 218 S CA 0.048 58.245 58.200 -0.006 0.000 0.995 218 S CB 1.875 65.071 63.200 -0.008 0.000 1.058 218 S HN 1.491 nan 8.310 nan 0.000 0.488 219 G N 1.808 110.604 108.800 -0.006 0.000 2.357 219 G HA2 0.223 4.183 3.960 0.000 0.000 0.289 219 G HA3 0.223 4.183 3.960 0.000 0.000 0.289 219 G C -2.049 172.852 174.900 0.002 0.000 1.302 219 G CA -0.766 44.334 45.100 -0.000 0.000 0.936 219 G HN 0.731 nan 8.290 nan 0.000 0.513 220 D N 0.335 120.744 120.400 0.015 0.000 2.357 220 D HA 0.424 5.064 4.640 0.000 0.000 0.242 220 D C -1.139 175.171 176.300 0.016 0.000 1.153 220 D CA -1.208 52.806 54.000 0.023 0.000 0.918 220 D CB 0.574 41.399 40.800 0.042 0.000 1.181 220 D HN 0.172 nan 8.370 nan 0.000 0.435 221 P HA -0.294 nan 4.420 nan 0.000 0.217 221 P C 1.304 178.611 177.300 0.011 0.000 1.162 221 P CA 2.680 65.787 63.100 0.012 0.000 0.901 221 P CB -0.183 31.526 31.700 0.014 0.000 0.793 222 A N -0.746 122.082 122.820 0.014 0.000 1.908 222 A HA -0.203 4.117 4.320 0.000 0.000 0.218 222 A C 2.361 179.951 177.584 0.010 0.000 1.181 222 A CA 2.797 54.841 52.037 0.012 0.000 0.627 222 A CB -1.875 17.133 19.000 0.013 0.000 0.818 222 A HN 0.245 nan 8.150 nan 0.000 0.445 223 T N -0.796 113.765 114.554 0.011 0.000 2.812 223 T HA -0.073 4.277 4.350 0.000 0.000 0.264 223 T C 2.084 176.788 174.700 0.007 0.000 1.042 223 T CA 1.253 63.359 62.100 0.010 0.000 1.140 223 T CB -0.184 68.690 68.868 0.011 0.000 0.870 223 T HN 0.472 nan 8.240 nan 0.000 0.445 224 R N 0.945 121.449 120.500 0.007 0.000 2.073 224 R HA -0.095 4.245 4.340 0.000 0.000 0.234 224 R C 2.258 178.561 176.300 0.004 0.000 1.134 224 R CA 1.684 57.787 56.100 0.004 0.000 0.952 224 R CB -0.406 29.896 30.300 0.003 0.000 0.850 224 R HN 0.327 nan 8.270 nan 0.000 0.433 225 D N 0.448 120.851 120.400 0.005 0.000 2.126 225 D HA -0.184 4.456 4.640 0.000 0.000 0.190 225 D C 1.777 178.079 176.300 0.004 0.000 1.001 225 D CA 1.566 55.568 54.000 0.005 0.000 0.841 225 D CB -0.032 40.771 40.800 0.005 0.000 0.949 225 D HN 0.149 nan 8.370 nan 0.000 0.446 226 K N -0.723 119.679 120.400 0.005 0.000 2.097 226 K HA -0.089 4.231 4.320 0.000 0.000 0.205 226 K C 2.006 178.609 176.600 0.004 0.000 1.050 226 K CA 0.718 57.007 56.287 0.004 0.000 0.938 226 K CB -0.114 32.389 32.500 0.005 0.000 0.718 226 K HN 0.093 nan 8.250 nan 0.000 0.442 227 M N 0.877 120.479 119.600 0.004 0.000 2.156 227 M HA -0.098 4.382 4.480 0.000 0.000 0.264 227 M C 2.054 178.356 176.300 0.003 0.000 1.067 227 M CA 1.370 56.672 55.300 0.003 0.000 1.131 227 M CB -0.068 32.533 32.600 0.003 0.000 1.368 227 M HN -0.038 nan 8.290 nan 0.000 0.416 228 R N -0.461 120.041 120.500 0.003 0.000 2.097 228 R HA -0.178 4.162 4.340 0.000 0.000 0.236 228 R C 2.287 178.588 176.300 0.002 0.000 1.135 228 R CA 2.037 58.139 56.100 0.002 0.000 0.934 228 R CB -0.210 30.092 30.300 0.002 0.000 0.846 228 R HN 0.349 nan 8.270 nan 0.000 0.431 229 R N 0.166 120.667 120.500 0.002 0.000 2.091 229 R HA -0.172 4.168 4.340 0.000 0.000 0.238 229 R C 2.372 178.673 176.300 0.002 0.000 1.136 229 R CA 1.401 57.503 56.100 0.002 0.000 0.959 229 R CB -0.563 29.739 30.300 0.002 0.000 0.856 229 R HN 0.205 nan 8.270 nan 0.000 0.437 230 L N 1.267 122.491 121.223 0.002 0.000 2.042 230 L HA -0.158 4.182 4.340 0.000 0.000 0.210 230 L C 1.979 178.850 176.870 0.002 0.000 1.076 230 L CA 1.688 56.529 54.840 0.002 0.000 0.749 230 L CB -0.273 41.788 42.059 0.002 0.000 0.893 230 L HN 0.130 nan 8.230 nan 0.000 0.432 231 I N -1.254 119.317 120.570 0.002 0.000 2.353 231 I HA -0.197 3.973 4.170 0.000 0.000 0.248 231 I C 2.462 178.580 176.117 0.001 0.000 1.119 231 I CA 0.439 61.740 61.300 0.002 0.000 1.417 231 I CB -0.412 37.588 38.000 0.001 0.000 1.078 231 I HN 0.192 nan 8.210 nan 0.000 0.421 232 R N 0.872 121.373 120.500 0.001 0.000 2.091 232 R HA -0.125 4.216 4.340 0.000 0.000 0.238 232 R C 2.290 178.591 176.300 0.001 0.000 1.136 232 R CA 1.325 57.426 56.100 0.001 0.000 0.959 232 R CB -0.791 29.510 30.300 0.001 0.000 0.856 232 R HN 0.382 nan 8.270 nan 0.000 0.437 233 R N 0.442 120.943 120.500 0.001 0.000 2.120 233 R HA 0.011 4.351 4.340 0.000 0.000 0.234 233 R C 2.125 178.426 176.300 0.001 0.000 1.123 233 R CA 0.790 56.891 56.100 0.001 0.000 0.975 233 R CB -0.190 30.111 30.300 0.002 0.000 0.866 233 R HN 0.170 nan 8.270 nan 0.000 0.446 234 L N 0.171 121.395 121.223 0.001 0.000 2.610 234 L HA -0.014 4.326 4.340 0.000 0.000 0.232 234 L C 0.530 177.400 176.870 0.001 0.000 1.149 234 L CA 0.124 54.965 54.840 0.001 0.000 0.872 234 L CB -0.195 41.865 42.059 0.001 0.000 0.992 234 L HN 0.091 nan 8.230 nan 0.000 0.447 235 D N 0.000 120.401 120.400 0.001 0.000 6.856 235 D HA 0.000 4.640 4.640 0.000 0.000 0.175 235 D CA 0.000 54.001 54.000 0.001 0.000 0.868 235 D CB 0.000 40.801 40.800 0.001 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683