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 1h6d_1_H DATA FIRST_RESID 53 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.584 177.584 -0.001 0.000 1.274 53 A CA 0.000 52.037 52.037 0.000 0.000 0.836 53 A CB 0.000 19.000 19.000 0.000 0.000 0.831 54 T N 0.260 114.814 114.554 -0.001 0.000 2.907 54 T HA 0.770 5.120 4.350 0.000 0.000 0.292 54 T C 0.092 174.791 174.700 -0.002 0.000 1.043 54 T CA -0.863 61.237 62.100 -0.001 0.000 1.003 54 T CB 1.038 69.905 68.868 -0.001 0.000 1.084 54 T HN 0.654 nan 8.240 nan 0.000 0.483 55 L N 1.861 123.083 121.223 -0.003 0.000 2.499 55 L HA 0.280 4.620 4.340 0.000 0.000 0.281 55 L C -1.810 175.058 176.870 -0.004 0.000 1.234 55 L CA -1.553 53.284 54.840 -0.004 0.000 0.839 55 L CB -0.331 41.724 42.059 -0.006 0.000 1.104 55 L HN 0.533 nan 8.230 nan 0.000 0.500 56 P HA 0.043 nan 4.420 nan 0.000 0.270 56 P C 0.081 177.379 177.300 -0.004 0.000 1.223 56 P CA -0.180 62.918 63.100 -0.003 0.000 0.785 56 P CB 0.732 32.430 31.700 -0.003 0.000 0.923 57 A N 2.220 125.038 122.820 -0.002 0.000 1.940 57 A HA -0.116 4.204 4.320 0.000 0.000 0.219 57 A C 2.279 179.859 177.584 -0.006 0.000 1.176 57 A CA 2.197 54.233 52.037 -0.003 0.000 0.631 57 A CB -1.794 17.205 19.000 -0.001 0.000 0.814 57 A HN 0.661 nan 8.150 nan 0.000 0.446 58 G N -0.471 108.324 108.800 -0.007 0.000 2.446 58 G HA2 -0.041 3.919 3.960 0.000 0.000 0.217 58 G HA3 -0.041 3.919 3.960 0.000 0.000 0.217 58 G C 1.769 176.658 174.900 -0.018 0.000 1.168 58 G CA 1.608 46.700 45.100 -0.013 0.000 0.771 58 G HN 0.816 nan 8.290 nan 0.000 0.551 59 A N 1.281 124.091 122.820 -0.017 0.000 1.877 59 A HA -0.034 4.286 4.320 0.000 0.000 0.216 59 A C 2.768 180.343 177.584 -0.015 0.000 1.186 59 A CA 2.724 54.749 52.037 -0.019 0.000 0.620 59 A CB -0.864 18.126 19.000 -0.016 0.000 0.822 59 A HN 0.783 nan 8.150 nan 0.000 0.443 60 S N -0.531 115.163 115.700 -0.011 0.000 2.419 60 S HA -0.195 4.275 4.470 0.000 0.000 0.233 60 S C 1.632 176.226 174.600 -0.009 0.000 1.016 60 S CA 1.362 59.557 58.200 -0.009 0.000 0.974 60 S CB -0.458 62.738 63.200 -0.006 0.000 0.786 60 S HN 0.665 nan 8.310 nan 0.000 0.492 61 Q N 0.749 120.543 119.800 -0.010 0.000 2.415 61 Q HA 0.256 4.597 4.340 0.000 0.000 0.206 61 Q C -0.603 175.390 176.000 -0.012 0.000 0.946 61 Q CA -0.092 55.706 55.803 -0.009 0.000 0.951 61 Q CB 0.245 28.978 28.738 -0.008 0.000 1.026 61 Q HN 0.386 nan 8.270 nan 0.000 0.510 62 V N 2.656 122.562 119.914 -0.014 0.000 2.432 62 V HA 0.185 4.305 4.120 0.000 0.000 0.275 62 V C -1.926 174.160 176.094 -0.013 0.000 1.043 62 V CA -1.675 60.615 62.300 -0.016 0.000 0.925 62 V CB 0.847 32.657 31.823 -0.021 0.000 0.985 62 V HN 0.142 nan 8.190 nan 0.000 0.466 63 P HA 0.122 nan 4.420 nan 0.000 0.267 63 P C 0.820 178.114 177.300 -0.010 0.000 1.200 63 P CA -0.029 63.065 63.100 -0.010 0.000 0.772 63 P CB 0.430 32.124 31.700 -0.009 0.000 0.855 64 T N -3.138 111.411 114.554 -0.008 0.000 3.086 64 T HA 0.102 4.452 4.350 0.000 0.000 0.250 64 T C 0.655 175.351 174.700 -0.007 0.000 1.074 64 T CA 0.104 62.199 62.100 -0.008 0.000 0.988 64 T CB -0.613 68.250 68.868 -0.007 0.000 0.988 64 T HN 0.532 nan 8.240 nan 0.000 0.530 65 T N -0.373 114.177 114.554 -0.007 0.000 2.940 65 T HA 0.638 4.988 4.350 0.000 0.000 0.288 65 T C -3.121 171.576 174.700 -0.006 0.000 1.045 65 T CA -2.168 59.929 62.100 -0.006 0.000 1.018 65 T CB 0.784 69.649 68.868 -0.005 0.000 1.151 65 T HN -0.180 nan 8.240 nan 0.000 0.529 66 P HA 0.459 nan 4.420 nan 0.000 0.261 66 P C -1.008 176.289 177.300 -0.005 0.000 1.183 66 P CA 0.179 63.276 63.100 -0.005 0.000 0.761 66 P CB 0.043 31.741 31.700 -0.004 0.000 0.785 67 A N 2.917 125.734 122.820 -0.006 0.000 2.612 67 A HA 0.704 5.024 4.320 0.000 0.000 0.293 67 A C -0.177 177.404 177.584 -0.006 0.000 1.075 67 A CA -0.353 51.681 52.037 -0.006 0.000 0.680 67 A CB 1.142 20.138 19.000 -0.007 0.000 1.279 67 A HN 0.528 nan 8.150 nan 0.000 0.411 68 G N 0.671 109.468 108.800 -0.005 0.000 2.432 68 G HA2 0.540 4.500 3.960 0.000 0.000 0.257 68 G HA3 0.540 4.500 3.960 0.000 0.000 0.257 68 G C -0.251 174.645 174.900 -0.007 0.000 1.238 68 G CA -0.355 44.743 45.100 -0.004 0.000 0.838 68 G HN 0.624 nan 8.290 nan 0.000 0.547 69 R N 0.801 121.296 120.500 -0.009 0.000 2.919 69 R HA 0.508 4.848 4.340 0.000 0.000 0.260 69 R C -1.908 174.387 176.300 -0.009 0.000 1.067 69 R CA -1.368 54.724 56.100 -0.014 0.000 1.003 69 R CB 1.037 31.322 30.300 -0.024 0.000 1.192 69 R HN 0.571 nan 8.270 nan 0.000 0.488 70 P HA 0.210 nan 4.420 nan 0.000 0.274 70 P C -0.175 177.128 177.300 0.005 0.000 1.256 70 P CA -0.538 62.562 63.100 0.000 0.000 0.795 70 P CB 0.532 32.233 31.700 0.001 0.000 1.038 71 M N 1.932 121.546 119.600 0.024 0.000 2.261 71 M HA 0.065 4.545 4.480 0.000 0.000 0.350 71 M C -1.490 174.839 176.300 0.047 0.000 1.343 71 M CA -0.818 54.505 55.300 0.037 0.000 1.003 71 M CB -0.677 31.953 32.600 0.051 0.000 1.848 71 M HN 0.366 nan 8.290 nan 0.000 0.456 72 P HA 0.098 nan 4.420 nan 0.000 0.273 72 P C -0.858 176.545 177.300 0.170 0.000 1.250 72 P CA -0.281 62.844 63.100 0.043 0.000 0.793 72 P CB 0.407 32.124 31.700 0.028 0.000 1.011 73 Y N -0.457 119.849 120.300 0.009 0.000 2.411 73 Y HA 0.307 4.857 4.550 0.000 0.000 0.333 73 Y C 1.013 176.922 175.900 0.016 0.000 1.186 73 Y CA -1.230 56.877 58.100 0.012 0.000 1.381 73 Y CB -0.017 38.448 38.460 0.009 0.000 1.273 73 Y HN 0.367 nan 8.280 nan 0.000 0.546 74 A N 5.180 128.086 122.820 0.142 0.000 2.260 74 A HA 0.507 4.827 4.320 0.000 0.000 0.308 74 A C 0.632 178.253 177.584 0.061 0.000 1.254 74 A CA -0.550 51.536 52.037 0.082 0.000 0.874 74 A CB -0.497 18.532 19.000 0.049 0.000 1.153 74 A HN 0.822 nan 8.150 nan 0.000 0.527 75 I N -0.129 120.485 120.570 0.073 0.000 4.082 75 I HA 0.428 4.598 4.170 0.000 0.000 0.337 75 I C 0.307 176.462 176.117 0.064 0.000 1.352 75 I CA -0.520 60.821 61.300 0.068 0.000 1.097 75 I CB -0.150 37.903 38.000 0.089 0.000 1.048 75 I HN 0.597 nan 8.210 nan 0.000 0.393 76 R N -0.303 120.232 120.500 0.057 0.000 2.710 76 R HA 0.677 5.017 4.340 0.000 0.000 0.270 76 R C -3.323 173.003 176.300 0.043 0.000 1.021 76 R CA -1.729 54.403 56.100 0.053 0.000 0.889 76 R CB -0.789 29.546 30.300 0.059 0.000 1.243 76 R HN -0.268 nan 8.270 nan 0.000 0.464 77 P HA 0.091 nan 4.420 nan 0.000 0.262 77 P C -0.650 176.664 177.300 0.023 0.000 1.199 77 P CA 0.212 63.329 63.100 0.028 0.000 0.763 77 P CB 0.408 32.124 31.700 0.028 0.000 0.790 78 M N 5.667 125.277 119.600 0.016 0.000 2.314 78 M HA 0.345 4.825 4.480 0.000 0.000 0.342 78 M C -2.098 174.198 176.300 -0.008 0.000 1.171 78 M CA -2.677 52.631 55.300 0.014 0.000 1.098 78 M CB 0.640 33.252 32.600 0.020 0.000 1.559 78 M HN 0.146 nan 8.290 nan 0.000 0.459 79 P HA 0.158 nan 4.420 nan 0.000 0.271 79 P C -0.610 176.671 177.300 -0.032 0.000 1.218 79 P CA 0.199 63.290 63.100 -0.016 0.000 0.780 79 P CB 1.274 32.981 31.700 0.013 0.000 0.901 80 E N 0.934 121.088 120.200 -0.077 0.000 2.713 80 E HA 0.081 4.431 4.350 0.000 0.000 0.201 80 E C -0.232 176.366 176.600 -0.004 0.000 0.935 80 E CA 0.193 56.559 56.400 -0.057 0.000 1.273 80 E CB 0.388 30.011 29.700 -0.128 0.000 1.221 80 E HN 0.659 nan 8.360 nan 0.000 0.547 81 D N -1.475 118.919 120.400 -0.010 0.000 2.768 81 D HA 0.302 4.942 4.640 0.000 0.000 0.327 81 D C -0.585 175.781 176.300 0.110 0.000 1.302 81 D CA -0.809 53.240 54.000 0.080 0.000 0.897 81 D CB 0.984 41.875 40.800 0.152 0.000 1.420 81 D HN -0.232 nan 8.370 nan 0.000 0.494 82 R N 0.021 120.606 120.500 0.141 0.000 2.711 82 R HA 0.224 4.564 4.340 0.000 0.000 0.350 82 R C 0.610 177.018 176.300 0.181 0.000 1.146 82 R CA -0.221 55.982 56.100 0.171 0.000 1.190 82 R CB 0.298 30.676 30.300 0.130 0.000 1.312 82 R HN 0.691 nan 8.270 nan 0.000 0.635 83 R N -1.253 119.375 120.500 0.213 0.000 2.236 83 R HA 0.106 4.447 4.340 0.000 0.000 0.208 83 R C 0.092 176.529 176.300 0.230 0.000 1.036 83 R CA 0.628 56.840 56.100 0.188 0.000 1.001 83 R CB 0.036 30.440 30.300 0.173 0.000 0.896 83 R HN -0.077 nan 8.270 nan 0.000 0.464 84 F N 2.130 122.149 119.950 0.115 0.000 2.361 84 F HA 0.506 5.033 4.527 0.000 0.000 0.364 84 F C 0.130 175.998 175.800 0.114 0.000 1.120 84 F CA -1.045 57.001 58.000 0.078 0.000 1.102 84 F CB 1.388 40.440 39.000 0.087 0.000 1.183 84 F HN 0.046 nan 8.300 nan 0.000 0.476 85 G N 5.134 113.763 108.800 -0.286 0.000 2.332 85 G HA2 0.362 4.322 3.960 0.000 0.000 0.310 85 G HA3 0.362 4.322 3.960 0.000 0.000 0.310 85 G C -1.805 172.929 174.900 -0.277 0.000 1.123 85 G CA -0.228 44.778 45.100 -0.157 0.000 0.873 85 G HN 0.549 nan 8.290 nan 0.000 0.460 86 Y N 0.462 120.725 120.300 -0.063 0.000 2.446 86 Y HA 0.562 5.112 4.550 0.000 0.000 0.338 86 Y C 0.506 176.379 175.900 -0.044 0.000 1.055 86 Y CA -0.511 57.596 58.100 0.013 0.000 1.101 86 Y CB 2.545 41.169 38.460 0.273 0.000 1.221 86 Y HN 0.686 nan 8.280 nan 0.000 0.460 87 A N 4.386 127.309 122.820 0.172 0.000 2.277 87 A HA 0.577 4.897 4.320 0.000 0.000 0.318 87 A C -1.156 176.526 177.584 0.164 0.000 1.339 87 A CA -0.597 51.491 52.037 0.085 0.000 0.875 87 A CB -0.177 18.822 19.000 -0.001 0.000 1.158 87 A HN 0.532 nan 8.150 nan 0.000 0.514 88 I N 3.717 124.341 120.570 0.089 0.000 2.337 88 I HA 0.172 4.342 4.170 0.000 0.000 0.291 88 I C -0.077 176.033 176.117 -0.012 0.000 1.046 88 I CA -0.285 61.043 61.300 0.046 0.000 1.324 88 I CB 0.783 38.746 38.000 -0.061 0.000 1.409 88 I HN 0.260 nan 8.210 nan 0.000 0.494 89 V N 5.384 125.283 119.914 -0.025 0.000 2.333 89 V HA 0.713 4.833 4.120 0.000 0.000 0.274 89 V C 0.638 176.656 176.094 -0.127 0.000 1.028 89 V CA -0.430 61.810 62.300 -0.100 0.000 0.851 89 V CB 0.743 32.449 31.823 -0.194 0.000 1.000 89 V HN 1.067 nan 8.190 nan 0.000 0.456 90 G N 5.027 113.779 108.800 -0.080 0.000 2.721 90 G HA2 -0.134 3.826 3.960 0.000 0.000 0.462 90 G HA3 -0.134 3.826 3.960 0.000 0.000 0.462 90 G C -0.569 174.298 174.900 -0.055 0.000 1.062 90 G CA -0.903 44.166 45.100 -0.051 0.000 1.233 90 G HN 0.692 nan 8.290 nan 0.000 0.545 91 L N 2.360 123.563 121.223 -0.033 0.000 2.437 91 L HA 0.427 4.767 4.340 0.000 0.000 0.243 91 L C 1.516 178.387 176.870 0.001 0.000 1.346 91 L CA 0.364 55.185 54.840 -0.033 0.000 1.233 91 L CB -0.564 41.479 42.059 -0.026 0.000 1.436 91 L HN 0.593 nan 8.230 nan 0.000 0.416 92 G N 0.047 108.854 108.800 0.012 0.000 2.736 92 G HA2 0.170 4.130 3.960 0.000 0.000 0.229 92 G HA3 0.170 4.130 3.960 0.000 0.000 0.229 92 G C 0.672 175.616 174.900 0.073 0.000 1.380 92 G CA -0.420 44.717 45.100 0.063 0.000 1.040 92 G HN 0.309 nan 8.290 nan 0.000 0.568 93 K N -1.641 118.835 120.400 0.126 0.000 2.002 93 K HA -0.153 4.167 4.320 0.000 0.000 0.209 93 K C 2.117 178.810 176.600 0.156 0.000 1.048 93 K CA 1.441 57.808 56.287 0.134 0.000 0.930 93 K CB -0.394 32.202 32.500 0.160 0.000 0.714 93 K HN 0.411 nan 8.250 nan 0.000 0.438 94 Y N 0.846 121.168 120.300 0.037 0.000 2.200 94 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 94 Y C 1.963 177.794 175.900 -0.116 0.000 1.137 94 Y CA 0.996 59.085 58.100 -0.019 0.000 1.163 94 Y CB -0.615 37.864 38.460 0.031 0.000 0.988 94 Y HN 0.182 nan 8.280 nan 0.000 0.518 95 A N -0.156 122.588 122.820 -0.127 0.000 1.865 95 A HA -0.184 4.136 4.320 0.000 0.000 0.217 95 A C 2.046 179.484 177.584 -0.243 0.000 1.191 95 A CA 2.103 53.978 52.037 -0.271 0.000 0.623 95 A CB -1.101 17.791 19.000 -0.179 0.000 0.826 95 A HN 0.405 nan 8.150 nan 0.000 0.444 96 L N 0.162 121.312 121.223 -0.121 0.000 2.240 96 L HA -0.017 4.323 4.340 0.000 0.000 0.211 96 L C 2.081 178.914 176.870 -0.061 0.000 1.106 96 L CA 1.256 56.059 54.840 -0.061 0.000 0.793 96 L CB -0.759 41.304 42.059 0.006 0.000 0.927 96 L HN 0.397 nan 8.230 nan 0.000 0.446 97 N N -1.198 117.448 118.700 -0.091 0.000 2.305 97 N HA -0.059 4.681 4.740 0.000 0.000 0.179 97 N C 1.462 176.822 175.510 -0.249 0.000 1.019 97 N CA 0.812 53.811 53.050 -0.085 0.000 0.869 97 N CB 0.341 38.834 38.487 0.011 0.000 1.000 97 N HN 0.357 nan 8.380 nan 0.000 0.431 98 Q N -0.076 119.425 119.800 -0.498 0.000 2.548 98 Q HA 0.220 4.560 4.340 0.000 0.000 0.230 98 Q C 2.139 177.620 176.000 -0.867 0.000 0.899 98 Q CA 0.064 55.319 55.803 -0.913 0.000 0.936 98 Q CB 0.082 27.997 28.738 -1.371 0.000 1.114 98 Q HN 0.173 nan 8.270 nan 0.000 0.606 99 I N 1.530 121.620 120.570 -0.799 0.000 2.133 99 I HA -0.169 4.001 4.170 0.000 0.000 0.238 99 I C 2.517 178.487 176.117 -0.246 0.000 1.074 99 I CA 1.157 62.134 61.300 -0.539 0.000 1.342 99 I CB -1.226 36.417 38.000 -0.594 0.000 1.053 99 I HN 0.112 nan 8.210 nan 0.000 0.404 100 L N 0.535 121.623 121.223 -0.226 0.000 2.012 100 L HA -0.162 4.178 4.340 0.000 0.000 0.210 100 L C -0.188 176.645 176.870 -0.062 0.000 1.073 100 L CA 1.710 56.406 54.840 -0.240 0.000 0.748 100 L CB -2.191 39.443 42.059 -0.708 0.000 0.891 100 L HN 0.177 nan 8.230 nan 0.000 0.431 101 P HA -0.096 nan 4.420 nan 0.000 0.225 101 P C 1.409 178.735 177.300 0.043 0.000 1.148 101 P CA 1.324 64.488 63.100 0.107 0.000 0.779 101 P CB -0.110 31.604 31.700 0.024 0.000 0.780 102 G N -2.074 106.684 108.800 -0.070 0.000 2.650 102 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 102 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 102 G C 1.039 175.898 174.900 -0.069 0.000 1.136 102 G CA -0.036 45.016 45.100 -0.080 0.000 0.789 102 G HN 0.166 nan 8.290 nan 0.000 0.536 103 F N 1.695 121.623 119.950 -0.037 0.000 2.234 103 F HA 0.091 4.618 4.527 0.000 0.000 0.299 103 F C 2.897 178.719 175.800 0.038 0.000 1.087 103 F CA 0.792 58.787 58.000 -0.008 0.000 1.340 103 F CB -0.017 38.960 39.000 -0.037 0.000 1.031 103 F HN 0.219 nan 8.300 nan 0.000 0.500 104 A N 0.043 122.999 122.820 0.226 0.000 1.948 104 A HA -0.155 4.165 4.320 0.000 0.000 0.220 104 A C 2.445 180.093 177.584 0.108 0.000 1.177 104 A CA 1.862 53.995 52.037 0.159 0.000 0.636 104 A CB -1.520 17.561 19.000 0.135 0.000 0.815 104 A HN 0.389 nan 8.150 nan 0.000 0.449 105 G N -1.808 107.043 108.800 0.086 0.000 2.920 105 G HA2 0.195 4.155 3.960 0.000 0.000 0.208 105 G HA3 0.195 4.155 3.960 0.000 0.000 0.208 105 G C 0.509 175.432 174.900 0.039 0.000 1.159 105 G CA 0.413 45.550 45.100 0.062 0.000 0.784 105 G HN 0.476 nan 8.290 nan 0.000 0.535 106 C N 0.091 119.416 119.300 0.042 0.000 2.700 106 C HA 0.250 4.710 4.460 0.000 0.000 0.397 106 C C 1.530 176.518 174.990 -0.003 0.000 1.301 106 C CA -0.022 59.010 59.018 0.024 0.000 2.219 106 C CB 1.003 28.782 27.740 0.064 0.000 2.699 106 C HN 0.557 nan 8.230 nan 0.000 0.669 107 Q N -0.429 119.320 119.800 -0.085 0.000 2.217 107 Q HA 0.147 4.487 4.340 0.000 0.000 0.217 107 Q C 0.218 175.869 176.000 -0.582 0.000 0.844 107 Q CA 0.526 56.145 55.803 -0.306 0.000 0.957 107 Q CB 0.445 28.946 28.738 -0.394 0.000 1.127 107 Q HN 0.787 nan 8.270 nan 0.000 0.503 108 H N -1.628 117.504 119.070 0.103 0.000 3.627 108 H HA 0.304 4.860 4.556 0.000 0.000 0.262 108 H C -0.406 175.062 175.328 0.234 0.000 1.166 108 H CA -0.047 56.077 56.048 0.127 0.000 1.122 108 H CB 1.115 30.915 29.762 0.064 0.000 1.787 108 H HN -0.084 nan 8.280 nan 0.000 0.783 109 S N 1.454 117.367 115.700 0.355 0.000 2.566 109 S HA 0.753 5.223 4.470 0.000 0.000 0.298 109 S C 0.122 175.040 174.600 0.530 0.000 1.083 109 S CA -0.922 57.596 58.200 0.531 0.000 0.978 109 S CB 2.809 66.352 63.200 0.571 0.000 1.073 109 S HN 0.484 nan 8.310 nan 0.000 0.491 110 R N 0.236 121.048 120.500 0.521 0.000 2.739 110 R HA 0.628 4.968 4.340 0.000 0.000 0.271 110 R C -1.767 174.441 176.300 -0.154 0.000 1.010 110 R CA -0.921 55.296 56.100 0.194 0.000 0.897 110 R CB 0.657 31.027 30.300 0.117 0.000 1.236 110 R HN 0.533 nan 8.270 nan 0.000 0.466 111 I N 2.093 122.358 120.570 -0.509 0.000 2.312 111 I HA 0.136 4.306 4.170 0.000 0.000 0.291 111 I C 0.780 176.771 176.117 -0.211 0.000 1.031 111 I CA -0.220 60.733 61.300 -0.579 0.000 1.293 111 I CB 1.494 39.087 38.000 -0.679 0.000 1.403 111 I HN 0.765 nan 8.210 nan 0.000 0.484 112 E N 4.653 124.783 120.200 -0.117 0.000 2.290 112 E HA 0.308 4.658 4.350 0.000 0.000 0.197 112 E C 0.090 176.678 176.600 -0.019 0.000 0.948 112 E CA 0.245 56.614 56.400 -0.052 0.000 0.895 112 E CB 1.060 30.733 29.700 -0.046 0.000 0.865 112 E HN 0.752 nan 8.360 nan 0.000 0.486 113 A N 0.206 123.018 122.820 -0.014 0.000 2.609 113 A HA 0.685 5.005 4.320 0.000 0.000 0.291 113 A C -1.523 176.079 177.584 0.029 0.000 1.096 113 A CA -0.627 51.440 52.037 0.050 0.000 0.684 113 A CB 0.966 20.044 19.000 0.130 0.000 1.282 113 A HN 0.050 nan 8.150 nan 0.000 0.412 114 L N 0.394 121.662 121.223 0.074 0.000 2.354 114 L HA 0.748 5.088 4.340 0.000 0.000 0.269 114 L C -1.107 175.811 176.870 0.079 0.000 1.005 114 L CA -1.136 53.724 54.840 0.033 0.000 0.819 114 L CB 2.158 44.216 42.059 -0.003 0.000 1.311 114 L HN 0.434 nan 8.230 nan 0.000 0.423 115 V N 1.205 121.124 119.914 0.008 0.000 2.443 115 V HA 0.624 4.745 4.120 0.000 0.000 0.293 115 V C -0.340 175.624 176.094 -0.217 0.000 1.021 115 V CA -0.284 61.990 62.300 -0.043 0.000 0.848 115 V CB 1.622 33.444 31.823 -0.001 0.000 0.998 115 V HN 0.828 nan 8.190 nan 0.000 0.424 116 S N 2.908 118.396 115.700 -0.354 0.000 2.607 116 S HA 0.728 5.198 4.470 0.000 0.000 0.273 116 S C 0.701 174.935 174.600 -0.610 0.000 1.148 116 S CA 0.264 58.220 58.200 -0.406 0.000 0.833 116 S CB 2.079 65.186 63.200 -0.155 0.000 1.130 116 S HN 0.921 nan 8.310 nan 0.000 0.470 117 G N 1.114 109.704 108.800 -0.350 0.000 3.159 117 G HA2 0.191 4.151 3.960 0.000 0.000 0.232 117 G HA3 0.191 4.151 3.960 0.000 0.000 0.232 117 G C 0.078 174.968 174.900 -0.015 0.000 1.116 117 G CA -0.309 44.724 45.100 -0.111 0.000 0.767 117 G HN 0.686 nan 8.290 nan 0.000 0.547 118 N N 0.242 118.923 118.700 -0.032 0.000 2.626 118 N HA 0.482 5.222 4.740 0.000 0.000 0.242 118 N C 1.489 176.983 175.510 -0.026 0.000 1.005 118 N CA -0.050 52.995 53.050 -0.008 0.000 0.905 118 N CB 1.053 39.546 38.487 0.011 0.000 1.128 118 N HN -0.039 nan 8.380 nan 0.000 0.512 119 A N 2.573 125.378 122.820 -0.025 0.000 1.873 119 A HA -0.245 4.075 4.320 0.000 0.000 0.218 119 A C 1.973 179.546 177.584 -0.018 0.000 1.193 119 A CA 1.666 53.686 52.037 -0.027 0.000 0.629 119 A CB -0.577 18.409 19.000 -0.022 0.000 0.826 119 A HN 0.734 nan 8.150 nan 0.000 0.447 120 E N 0.163 120.357 120.200 -0.010 0.000 2.110 120 E HA -0.206 4.144 4.350 0.000 0.000 0.193 120 E C 1.956 178.554 176.600 -0.003 0.000 0.988 120 E CA 1.929 58.325 56.400 -0.006 0.000 0.804 120 E CB -0.273 29.426 29.700 -0.002 0.000 0.745 120 E HN 0.660 nan 8.360 nan 0.000 0.458 121 K N -0.338 120.061 120.400 -0.002 0.000 2.025 121 K HA -0.071 4.249 4.320 0.000 0.000 0.207 121 K C 2.081 178.682 176.600 0.002 0.000 1.049 121 K CA 1.345 57.634 56.287 0.003 0.000 0.933 121 K CB -0.375 32.129 32.500 0.006 0.000 0.714 121 K HN 0.133 nan 8.250 nan 0.000 0.438 122 A N 1.548 124.362 122.820 -0.010 0.000 1.948 122 A HA -0.223 4.097 4.320 0.000 0.000 0.220 122 A C 1.900 179.483 177.584 -0.002 0.000 1.177 122 A CA 1.897 53.926 52.037 -0.012 0.000 0.636 122 A CB -0.426 18.556 19.000 -0.031 0.000 0.815 122 A HN 0.381 nan 8.150 nan 0.000 0.449 123 K N -0.549 119.848 120.400 -0.005 0.000 2.001 123 K HA -0.024 4.296 4.320 0.000 0.000 0.208 123 K C 1.856 178.459 176.600 0.004 0.000 1.048 123 K CA 1.510 57.794 56.287 -0.004 0.000 0.932 123 K CB -0.390 32.104 32.500 -0.009 0.000 0.715 123 K HN 0.524 nan 8.250 nan 0.000 0.437 124 I N 1.055 121.629 120.570 0.005 0.000 2.208 124 I HA -0.286 3.884 4.170 0.000 0.000 0.245 124 I C 2.266 178.396 176.117 0.023 0.000 1.097 124 I CA 1.157 62.461 61.300 0.007 0.000 1.363 124 I CB -0.326 37.678 38.000 0.006 0.000 1.051 124 I HN -0.056 nan 8.210 nan 0.000 0.413 125 V N 0.915 120.856 119.914 0.045 0.000 2.358 125 V HA -0.237 3.883 4.120 0.000 0.000 0.246 125 V C 2.705 178.884 176.094 0.142 0.000 1.047 125 V CA 1.821 64.186 62.300 0.108 0.000 1.035 125 V CB -1.003 30.874 31.823 0.089 0.000 0.658 125 V HN 0.482 nan 8.190 nan 0.000 0.452 126 A N 0.202 123.065 122.820 0.073 0.000 1.902 126 A HA -0.111 4.209 4.320 0.000 0.000 0.217 126 A C 2.421 180.038 177.584 0.055 0.000 1.181 126 A CA 2.071 54.146 52.037 0.063 0.000 0.623 126 A CB -0.744 18.270 19.000 0.024 0.000 0.818 126 A HN 0.560 nan 8.150 nan 0.000 0.443 127 A N -0.220 122.614 122.820 0.024 0.000 1.930 127 A HA -0.149 4.171 4.320 0.000 0.000 0.217 127 A C 1.874 179.438 177.584 -0.033 0.000 1.175 127 A CA 1.597 53.632 52.037 -0.004 0.000 0.627 127 A CB -0.489 18.502 19.000 -0.014 0.000 0.815 127 A HN 0.633 nan 8.150 nan 0.000 0.443 128 E N -1.922 118.244 120.200 -0.056 0.000 2.204 128 E HA -0.142 4.208 4.350 0.000 0.000 0.194 128 E C 0.451 176.823 176.600 -0.380 0.000 0.989 128 E CA 1.032 57.305 56.400 -0.211 0.000 0.824 128 E CB -0.125 29.423 29.700 -0.255 0.000 0.756 128 E HN 0.826 nan 8.360 nan 0.000 0.477 129 Y N -0.715 119.565 120.300 -0.033 0.000 2.584 129 Y HA 0.283 4.833 4.550 0.000 0.000 0.254 129 Y C 1.165 177.040 175.900 -0.042 0.000 1.177 129 Y CA 0.056 58.131 58.100 -0.041 0.000 1.216 129 Y CB 1.222 39.644 38.460 -0.064 0.000 1.172 129 Y HN 0.013 nan 8.280 nan 0.000 0.529 130 G N 0.955 109.787 108.800 0.053 0.000 2.283 130 G HA2 -0.276 3.684 3.960 0.000 0.000 0.280 130 G HA3 -0.276 3.684 3.960 0.000 0.000 0.280 130 G C -0.126 174.794 174.900 0.033 0.000 1.029 130 G CA 0.367 45.486 45.100 0.030 0.000 0.840 130 G HN 0.149 nan 8.290 nan 0.000 0.505 131 V N 0.529 120.469 119.914 0.043 0.000 2.583 131 V HA 0.290 4.410 4.120 0.000 0.000 0.287 131 V C 0.836 176.936 176.094 0.010 0.000 1.051 131 V CA -0.603 61.709 62.300 0.020 0.000 1.010 131 V CB 1.645 33.478 31.823 0.017 0.000 0.988 131 V HN 0.435 nan 8.190 nan 0.000 0.478 132 D N 6.546 126.949 120.400 0.004 0.000 2.451 132 D HA 0.051 4.691 4.640 0.000 0.000 0.254 132 D C -1.483 174.811 176.300 -0.011 0.000 1.204 132 D CA -1.469 52.529 54.000 -0.004 0.000 0.896 132 D CB 1.565 42.362 40.800 -0.005 0.000 1.136 132 D HN 0.239 nan 8.370 nan 0.000 0.499 133 P HA -0.163 nan 4.420 nan 0.000 0.217 133 P C 1.117 178.387 177.300 -0.049 0.000 1.148 133 P CA 1.055 64.139 63.100 -0.027 0.000 0.828 133 P CB 0.217 31.901 31.700 -0.026 0.000 0.783 134 R N -0.132 120.335 120.500 -0.055 0.000 2.148 134 R HA -0.009 4.331 4.340 0.000 0.000 0.223 134 R C 1.108 177.329 176.300 -0.131 0.000 1.088 134 R CA 0.907 56.954 56.100 -0.089 0.000 0.985 134 R CB -0.689 29.569 30.300 -0.070 0.000 0.880 134 R HN 0.344 nan 8.270 nan 0.000 0.451 135 K N 1.241 121.603 120.400 -0.064 0.000 3.100 135 K HA 0.286 4.606 4.320 0.000 0.000 0.256 135 K C -0.155 176.479 176.600 0.056 0.000 1.146 135 K CA 0.060 56.346 56.287 -0.002 0.000 1.233 135 K CB 0.094 32.636 32.500 0.070 0.000 1.226 135 K HN 0.059 nan 8.250 nan 0.000 0.442 136 I N 1.516 122.048 120.570 -0.064 0.000 2.382 136 I HA 0.240 4.410 4.170 0.000 0.000 0.285 136 I C -0.617 175.470 176.117 -0.049 0.000 1.007 136 I CA -0.974 60.333 61.300 0.011 0.000 1.142 136 I CB 0.602 38.586 38.000 -0.027 0.000 1.289 136 I HN 0.040 nan 8.210 nan 0.000 0.453 137 Y N 3.968 124.250 120.300 -0.029 0.000 2.545 137 Y HA 0.460 5.010 4.550 0.000 0.000 0.324 137 Y C 0.255 176.102 175.900 -0.088 0.000 1.220 137 Y CA -0.844 57.247 58.100 -0.014 0.000 1.290 137 Y CB 0.859 39.359 38.460 0.067 0.000 1.355 137 Y HN 0.558 nan 8.280 nan 0.000 0.516 138 D N -2.094 118.367 120.400 0.102 0.000 2.585 138 D HA 0.175 4.815 4.640 0.000 0.000 0.254 138 D C -0.377 175.901 176.300 -0.037 0.000 1.067 138 D CA -0.731 53.191 54.000 -0.130 0.000 1.090 138 D CB 0.090 40.850 40.800 -0.067 0.000 1.408 138 D HN 0.383 nan 8.370 nan 0.000 0.554 139 Y N -0.550 119.852 120.300 0.170 0.000 2.571 139 Y HA 0.016 4.566 4.550 0.000 0.000 0.294 139 Y C 2.410 178.477 175.900 0.279 0.000 1.141 139 Y CA 0.996 59.255 58.100 0.265 0.000 1.308 139 Y CB -0.461 38.140 38.460 0.234 0.000 1.002 139 Y HN 0.453 nan 8.280 nan 0.000 0.551 140 S N -0.047 115.833 115.700 0.299 0.000 2.441 140 S HA -0.066 4.404 4.470 0.000 0.000 0.224 140 S C 1.323 176.049 174.600 0.210 0.000 1.043 140 S CA 0.570 58.900 58.200 0.218 0.000 0.948 140 S CB -0.590 62.696 63.200 0.143 0.000 0.810 140 S HN 0.519 nan 8.310 nan 0.000 0.504 141 N N 0.790 119.624 118.700 0.224 0.000 2.276 141 N HA 0.160 4.900 4.740 0.000 0.000 0.212 141 N C 0.766 176.482 175.510 0.343 0.000 1.127 141 N CA -0.462 52.720 53.050 0.219 0.000 0.834 141 N CB -0.752 37.825 38.487 0.150 0.000 1.014 141 N HN 0.336 nan 8.380 nan 0.000 0.491 142 F N 1.972 122.051 119.950 0.215 0.000 2.120 142 F HA -0.198 4.329 4.527 0.000 0.000 0.300 142 F C 1.284 177.118 175.800 0.056 0.000 1.095 142 F CA 1.629 59.726 58.000 0.162 0.000 1.249 142 F CB -0.259 38.907 39.000 0.276 0.000 0.995 142 F HN 0.056 nan 8.300 nan 0.000 0.480 143 D N 0.343 120.697 120.400 -0.076 0.000 2.271 143 D HA -0.176 4.464 4.640 0.000 0.000 0.207 143 D C 1.740 177.934 176.300 -0.177 0.000 0.983 143 D CA 0.843 54.714 54.000 -0.215 0.000 0.878 143 D CB -0.279 40.496 40.800 -0.042 0.000 0.920 143 D HN 0.342 nan 8.370 nan 0.000 0.479 144 K N 1.234 121.623 120.400 -0.019 0.000 2.515 144 K HA -0.044 4.276 4.320 0.000 0.000 0.196 144 K C 2.151 178.799 176.600 0.080 0.000 1.038 144 K CA 0.048 56.390 56.287 0.092 0.000 0.967 144 K CB -0.359 32.278 32.500 0.228 0.000 0.780 144 K HN 0.494 nan 8.250 nan 0.000 0.483 145 I N -2.413 118.016 120.570 -0.235 0.000 2.567 145 I HA -0.123 4.047 4.170 0.000 0.000 0.257 145 I C 2.021 178.019 176.117 -0.197 0.000 1.184 145 I CA 1.041 62.124 61.300 -0.360 0.000 1.451 145 I CB -0.608 36.982 38.000 -0.682 0.000 1.089 145 I HN -0.113 nan 8.210 nan 0.000 0.441 146 A N 2.021 124.733 122.820 -0.181 0.000 2.024 146 A HA -0.178 4.142 4.320 0.000 0.000 0.220 146 A C 2.314 179.855 177.584 -0.071 0.000 1.164 146 A CA 1.660 53.622 52.037 -0.126 0.000 0.643 146 A CB -0.531 18.405 19.000 -0.108 0.000 0.806 146 A HN 0.544 nan 8.150 nan 0.000 0.451 147 K N -0.559 119.820 120.400 -0.036 0.000 2.432 147 K HA -0.029 4.291 4.320 0.000 0.000 0.196 147 K C -0.182 176.412 176.600 -0.010 0.000 1.038 147 K CA 0.465 56.743 56.287 -0.014 0.000 0.986 147 K CB 0.105 32.609 32.500 0.008 0.000 0.782 147 K HN 0.332 nan 8.250 nan 0.000 0.485 148 D N 1.083 121.477 120.400 -0.011 0.000 2.373 148 D HA 0.069 4.709 4.640 0.000 0.000 0.227 148 D C -1.681 174.591 176.300 -0.047 0.000 1.091 148 D CA -2.505 51.489 54.000 -0.010 0.000 0.840 148 D CB 1.556 42.372 40.800 0.027 0.000 1.060 148 D HN -0.093 nan 8.370 nan 0.000 0.502 149 P HA -0.066 nan 4.420 nan 0.000 0.225 149 P C 0.539 177.800 177.300 -0.066 0.000 1.156 149 P CA 0.562 63.631 63.100 -0.053 0.000 0.787 149 P CB 0.446 32.125 31.700 -0.034 0.000 0.802 150 K N -0.301 120.065 120.400 -0.056 0.000 2.525 150 K HA 0.129 4.449 4.320 0.000 0.000 0.192 150 K C 0.852 177.386 176.600 -0.111 0.000 1.029 150 K CA 0.324 56.572 56.287 -0.065 0.000 1.029 150 K CB -0.156 32.323 32.500 -0.035 0.000 0.814 150 K HN 0.259 nan 8.250 nan 0.000 0.503 151 I N 1.969 122.460 120.570 -0.132 0.000 2.347 151 I HA 0.017 4.187 4.170 0.000 0.000 0.283 151 I C 0.354 176.313 176.117 -0.262 0.000 1.058 151 I CA -0.256 60.931 61.300 -0.187 0.000 1.202 151 I CB 1.006 38.910 38.000 -0.160 0.000 1.386 151 I HN 0.086 nan 8.210 nan 0.000 0.475 152 D N 4.806 124.951 120.400 -0.425 0.000 2.137 152 D HA 0.062 4.702 4.640 0.000 0.000 0.202 152 D C 0.783 176.825 176.300 -0.430 0.000 0.970 152 D CA 0.825 54.516 54.000 -0.516 0.000 0.837 152 D CB 0.675 40.843 40.800 -1.055 0.000 0.981 152 D HN 0.549 nan 8.370 nan 0.000 0.475 153 A N 0.037 122.526 122.820 -0.552 0.000 2.569 153 A HA 0.574 4.894 4.320 0.000 0.000 0.290 153 A C -1.101 176.399 177.584 -0.139 0.000 1.136 153 A CA -0.547 51.323 52.037 -0.279 0.000 0.710 153 A CB 1.864 20.728 19.000 -0.227 0.000 1.303 153 A HN -0.083 nan 8.150 nan 0.000 0.413 154 V N 0.494 120.428 119.914 0.034 0.000 2.715 154 V HA 0.507 4.627 4.120 0.000 0.000 0.310 154 V C -1.451 174.842 176.094 0.332 0.000 1.054 154 V CA -0.444 61.963 62.300 0.178 0.000 0.928 154 V CB 1.796 33.717 31.823 0.164 0.000 1.007 154 V HN 0.766 nan 8.190 nan 0.000 0.437 155 Y N 4.736 125.174 120.300 0.231 0.000 2.447 155 Y HA 0.566 5.116 4.550 0.000 0.000 0.325 155 Y C -0.265 175.664 175.900 0.048 0.000 0.976 155 Y CA -1.870 56.339 58.100 0.181 0.000 1.280 155 Y CB 1.121 39.700 38.460 0.199 0.000 1.104 155 Y HN 0.522 nan 8.280 nan 0.000 0.486 156 I N 7.704 128.473 120.570 0.333 0.000 2.363 156 I HA 0.192 4.362 4.170 0.000 0.000 0.292 156 I C 0.170 176.272 176.117 -0.025 0.000 1.075 156 I CA 0.317 61.643 61.300 0.044 0.000 1.333 156 I CB 0.485 38.451 38.000 -0.056 0.000 1.415 156 I HN 0.507 nan 8.210 nan 0.000 0.502 157 I N 7.697 128.204 120.570 -0.105 0.000 3.064 157 I HA 0.281 4.451 4.170 0.000 0.000 0.340 157 I C -0.107 175.981 176.117 -0.047 0.000 1.405 157 I CA -0.016 61.240 61.300 -0.074 0.000 0.912 157 I CB -0.135 37.763 38.000 -0.170 0.000 1.993 157 I HN 0.426 nan 8.210 nan 0.000 0.547 158 L N 1.256 122.444 121.223 -0.058 0.000 2.335 158 L HA 0.616 4.956 4.340 0.000 0.000 0.268 158 L C -2.270 174.449 176.870 -0.251 0.000 1.016 158 L CA -2.073 52.659 54.840 -0.179 0.000 0.805 158 L CB 0.750 42.635 42.059 -0.290 0.000 1.311 158 L HN -0.071 nan 8.230 nan 0.000 0.456 159 P HA 0.023 nan 4.420 nan 0.000 0.266 159 P C -0.133 176.616 177.300 -0.918 0.000 1.193 159 P CA -0.014 62.223 63.100 -1.438 0.000 0.770 159 P CB 0.370 31.191 31.700 -1.464 0.000 0.836 160 N N 1.004 119.159 118.700 -0.908 0.000 2.091 160 N HA -0.182 4.558 4.740 0.000 0.000 0.193 160 N C 1.596 176.731 175.510 -0.625 0.000 1.021 160 N CA 2.068 54.576 53.050 -0.904 0.000 0.862 160 N CB -1.015 37.310 38.487 -0.269 0.000 1.018 160 N HN 0.498 nan 8.380 nan 0.000 0.429 161 S N -0.191 115.300 115.700 -0.350 0.000 2.474 161 S HA -0.011 4.459 4.470 0.000 0.000 0.235 161 S C 1.549 176.068 174.600 -0.136 0.000 0.997 161 S CA 0.517 58.608 58.200 -0.181 0.000 0.949 161 S CB -0.081 63.050 63.200 -0.115 0.000 0.766 161 S HN 0.074 nan 8.310 nan 0.000 0.517 162 L N 0.893 122.013 121.223 -0.171 0.000 2.607 162 L HA 0.363 4.703 4.340 0.000 0.000 0.228 162 L C 1.978 178.949 176.870 0.168 0.000 1.123 162 L CA 0.413 55.251 54.840 -0.004 0.000 0.890 162 L CB -1.085 40.927 42.059 -0.078 0.000 1.103 162 L HN 0.428 nan 8.230 nan 0.000 0.468 163 H N -0.518 118.545 119.070 -0.012 0.000 2.267 163 H HA -0.198 4.358 4.556 0.000 0.000 0.297 163 H C 2.163 177.533 175.328 0.070 0.000 1.080 163 H CA 1.074 57.137 56.048 0.026 0.000 1.278 163 H CB 0.256 30.026 29.762 0.014 0.000 1.365 163 H HN 0.398 nan 8.280 nan 0.000 0.489 164 A N 1.672 124.609 122.820 0.194 0.000 1.859 164 A HA -0.299 4.021 4.320 0.000 0.000 0.217 164 A C 2.293 179.933 177.584 0.094 0.000 1.198 164 A CA 2.260 54.375 52.037 0.130 0.000 0.629 164 A CB -0.753 18.298 19.000 0.084 0.000 0.830 164 A HN 0.747 nan 8.150 nan 0.000 0.446 165 E N -1.639 118.587 120.200 0.043 0.000 2.085 165 E HA -0.209 4.141 4.350 0.000 0.000 0.194 165 E C 1.746 178.258 176.600 -0.146 0.000 0.994 165 E CA 1.500 57.858 56.400 -0.071 0.000 0.801 165 E CB -0.526 29.074 29.700 -0.167 0.000 0.743 165 E HN 0.575 nan 8.360 nan 0.000 0.453 166 F N 1.266 121.194 119.950 -0.036 0.000 2.456 166 F HA 0.157 4.684 4.527 0.000 0.000 0.298 166 F C 2.525 178.327 175.800 0.005 0.000 1.104 166 F CA 0.847 58.793 58.000 -0.090 0.000 1.435 166 F CB -0.029 38.800 39.000 -0.286 0.000 1.078 166 F HN 0.148 nan 8.300 nan 0.000 0.546 167 A N 0.122 123.019 122.820 0.128 0.000 1.898 167 A HA -0.052 4.269 4.320 0.000 0.000 0.214 167 A C 2.185 179.748 177.584 -0.035 0.000 1.183 167 A CA 1.109 53.137 52.037 -0.015 0.000 0.622 167 A CB -0.845 18.179 19.000 0.041 0.000 0.824 167 A HN 0.327 nan 8.150 nan 0.000 0.444 168 I N -0.842 119.806 120.570 0.129 0.000 2.286 168 I HA -0.231 3.939 4.170 0.000 0.000 0.248 168 I C 2.737 178.942 176.117 0.148 0.000 1.115 168 I CA 1.053 62.479 61.300 0.210 0.000 1.392 168 I CB -0.284 37.799 38.000 0.139 0.000 1.065 168 I HN 0.278 nan 8.210 nan 0.000 0.418 169 R N 0.598 121.161 120.500 0.105 0.000 2.115 169 R HA -0.093 4.247 4.340 0.000 0.000 0.230 169 R C 2.421 178.779 176.300 0.097 0.000 1.111 169 R CA 1.329 57.499 56.100 0.117 0.000 0.976 169 R CB -0.321 30.089 30.300 0.184 0.000 0.870 169 R HN 0.353 nan 8.270 nan 0.000 0.445 170 A N 0.730 123.625 122.820 0.124 0.000 1.877 170 A HA -0.151 4.169 4.320 0.000 0.000 0.216 170 A C 1.808 179.326 177.584 -0.111 0.000 1.186 170 A CA 1.183 53.188 52.037 -0.052 0.000 0.620 170 A CB -0.567 18.389 19.000 -0.074 0.000 0.822 170 A HN 0.169 nan 8.150 nan 0.000 0.443 171 F N 0.303 120.275 119.950 0.037 0.000 2.216 171 F HA -0.074 4.453 4.527 0.000 0.000 0.300 171 F C 2.175 177.957 175.800 -0.030 0.000 1.085 171 F CA 1.507 59.505 58.000 -0.002 0.000 1.326 171 F CB -0.298 38.715 39.000 0.020 0.000 1.027 171 F HN 0.165 nan 8.300 nan 0.000 0.497 172 K N -0.413 120.076 120.400 0.148 0.000 2.365 172 K HA 0.084 4.404 4.320 0.000 0.000 0.199 172 K C 1.814 178.412 176.600 -0.004 0.000 1.045 172 K CA 0.782 57.105 56.287 0.061 0.000 0.962 172 K CB -0.182 32.344 32.500 0.044 0.000 0.759 172 K HN 0.170 nan 8.250 nan 0.000 0.469 173 A N 0.462 123.254 122.820 -0.047 0.000 2.307 173 A HA 0.243 4.563 4.320 0.000 0.000 0.218 173 A C 1.190 178.713 177.584 -0.101 0.000 1.228 173 A CA 0.528 52.495 52.037 -0.117 0.000 0.857 173 A CB -0.207 18.647 19.000 -0.244 0.000 0.897 173 A HN 0.337 nan 8.150 nan 0.000 0.495 174 G N -0.164 108.607 108.800 -0.049 0.000 2.176 174 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 174 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 174 G C -0.026 174.801 174.900 -0.121 0.000 1.024 174 G CA 0.543 45.607 45.100 -0.060 0.000 0.755 174 G HN 0.430 nan 8.290 nan 0.000 0.507 175 K N 0.111 120.442 120.400 -0.115 0.000 2.166 175 K HA 0.549 4.869 4.320 0.000 0.000 0.245 175 K C 0.205 176.732 176.600 -0.122 0.000 0.967 175 K CA -0.941 55.239 56.287 -0.178 0.000 0.863 175 K CB 0.918 33.312 32.500 -0.177 0.000 1.107 175 K HN 0.314 nan 8.250 nan 0.000 0.436 176 H N 0.058 119.149 119.070 0.035 0.000 2.547 176 H HA 0.286 4.842 4.556 0.000 0.000 0.362 176 H C -0.338 174.993 175.328 0.004 0.000 1.181 176 H CA -0.316 55.815 56.048 0.138 0.000 1.376 176 H CB 1.139 31.014 29.762 0.188 0.000 1.488 176 H HN 0.047 nan 8.280 nan 0.000 0.583 177 V N 3.729 123.744 119.914 0.168 0.000 2.531 177 V HA 0.137 4.257 4.120 0.000 0.000 0.301 177 V C -0.057 176.094 176.094 0.095 0.000 1.034 177 V CA -0.754 61.539 62.300 -0.011 0.000 0.865 177 V CB 1.757 33.353 31.823 -0.378 0.000 0.995 177 V HN 0.584 nan 8.190 nan 0.000 0.424 178 M N 5.986 125.626 119.600 0.068 0.000 2.101 178 M HA 0.613 5.093 4.480 0.000 0.000 0.340 178 M C -0.977 175.296 176.300 -0.045 0.000 1.057 178 M CA 0.155 55.418 55.300 -0.061 0.000 0.984 178 M CB 0.906 33.347 32.600 -0.266 0.000 1.560 178 M HN 0.762 nan 8.290 nan 0.000 0.435 179 C N 5.209 124.487 119.300 -0.037 0.000 2.441 179 C HA 0.613 5.074 4.460 0.000 0.000 0.318 179 C C -0.062 174.880 174.990 -0.080 0.000 1.222 179 C CA -0.601 58.386 59.018 -0.051 0.000 1.474 179 C CB 1.184 28.876 27.740 -0.080 0.000 2.125 179 C HN 0.891 nan 8.230 nan 0.000 0.479 180 E N 2.718 122.865 120.200 -0.088 0.000 2.408 180 E HA 0.214 4.564 4.350 0.000 0.000 0.259 180 E C -0.208 176.340 176.600 -0.088 0.000 1.110 180 E CA 0.203 56.588 56.400 -0.025 0.000 0.929 180 E CB 0.801 30.550 29.700 0.082 0.000 0.971 180 E HN 0.728 nan 8.360 nan 0.000 0.438 181 K N 1.453 121.787 120.400 -0.110 0.000 2.098 181 K HA 0.438 4.758 4.320 0.000 0.000 0.261 181 K C -2.433 174.217 176.600 0.083 0.000 0.987 181 K CA -1.885 54.318 56.287 -0.139 0.000 0.916 181 K CB -0.407 31.797 32.500 -0.493 0.000 1.039 181 K HN 0.103 nan 8.250 nan 0.000 0.455 182 P HA 0.003 nan 4.420 nan 0.000 0.274 182 P C 0.492 177.886 177.300 0.156 0.000 1.231 182 P CA -0.473 62.661 63.100 0.057 0.000 0.790 182 P CB 0.940 32.675 31.700 0.058 0.000 0.951 183 M N 1.738 121.405 119.600 0.111 0.000 2.151 183 M HA -0.210 4.270 4.480 0.000 0.000 0.256 183 M C 0.584 177.045 176.300 0.269 0.000 1.072 183 M CA 2.588 57.988 55.300 0.166 0.000 1.090 183 M CB -0.303 32.371 32.600 0.123 0.000 1.294 183 M HN 0.598 nan 8.290 nan 0.000 0.415 184 A N -2.049 120.858 122.820 0.144 0.000 2.529 184 A HA 0.468 4.788 4.320 0.000 0.000 0.296 184 A C 0.270 177.869 177.584 0.025 0.000 1.205 184 A CA -0.016 52.068 52.037 0.078 0.000 0.671 184 A CB 0.316 19.367 19.000 0.085 0.000 1.301 184 A HN 0.387 nan 8.150 nan 0.000 0.450 185 T N -1.947 112.608 114.554 0.002 0.000 3.186 185 T HA 0.505 4.855 4.350 0.000 0.000 0.257 185 T C 0.272 174.987 174.700 0.025 0.000 1.029 185 T CA 0.582 62.693 62.100 0.017 0.000 0.916 185 T CB -0.605 68.265 68.868 0.003 0.000 1.041 185 T HN 1.868 nan 8.240 nan 0.000 0.562 186 S N -0.605 115.108 115.700 0.021 0.000 2.535 186 S HA 0.429 4.899 4.470 0.000 0.000 0.272 186 S C 0.638 175.240 174.600 0.003 0.000 1.149 186 S CA -0.564 57.643 58.200 0.012 0.000 0.888 186 S CB 1.433 64.638 63.200 0.008 0.000 1.110 186 S HN -0.077 nan 8.310 nan 0.000 0.463 187 V N 3.620 123.523 119.914 -0.018 0.000 2.427 187 V HA -0.043 4.077 4.120 0.000 0.000 0.248 187 V C 2.959 179.033 176.094 -0.032 0.000 1.051 187 V CA 2.476 64.750 62.300 -0.044 0.000 1.048 187 V CB -1.436 30.331 31.823 -0.092 0.000 0.666 187 V HN 0.977 nan 8.190 nan 0.000 0.456 188 A N 0.137 122.942 122.820 -0.025 0.000 1.883 188 A HA -0.285 4.035 4.320 0.000 0.000 0.217 188 A C 1.991 179.576 177.584 0.003 0.000 1.186 188 A CA 2.208 54.236 52.037 -0.016 0.000 0.624 188 A CB -0.734 18.258 19.000 -0.013 0.000 0.822 188 A HN 0.518 nan 8.150 nan 0.000 0.444 189 D N -0.597 119.810 120.400 0.013 0.000 2.182 189 D HA -0.123 4.517 4.640 0.000 0.000 0.201 189 D C 1.985 178.314 176.300 0.049 0.000 0.986 189 D CA 1.241 55.260 54.000 0.032 0.000 0.847 189 D CB -0.621 40.200 40.800 0.034 0.000 0.942 189 D HN 0.467 nan 8.370 nan 0.000 0.467 190 C N 0.169 119.493 119.300 0.040 0.000 2.432 190 C HA -0.127 4.333 4.460 0.000 0.000 0.277 190 C C 2.680 177.698 174.990 0.048 0.000 1.249 190 C CA 0.510 59.560 59.018 0.053 0.000 1.725 190 C CB -0.799 26.960 27.740 0.031 0.000 2.028 190 C HN 0.319 nan 8.230 nan 0.000 0.477 191 Q N 1.000 120.811 119.800 0.019 0.000 2.061 191 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 191 Q C 2.302 178.314 176.000 0.020 0.000 0.984 191 Q CA 1.728 57.536 55.803 0.010 0.000 0.846 191 Q CB -0.396 28.335 28.738 -0.012 0.000 0.902 191 Q HN 0.550 nan 8.270 nan 0.000 0.421 192 R N -0.851 119.665 120.500 0.028 0.000 2.105 192 R HA -0.101 4.239 4.340 0.000 0.000 0.239 192 R C 2.378 178.718 176.300 0.066 0.000 1.135 192 R CA 1.739 57.861 56.100 0.036 0.000 0.967 192 R CB -0.289 30.034 30.300 0.038 0.000 0.861 192 R HN 0.382 nan 8.270 nan 0.000 0.442 193 M N -0.076 119.585 119.600 0.102 0.000 2.175 193 M HA -0.136 4.344 4.480 0.000 0.000 0.264 193 M C 2.143 178.518 176.300 0.125 0.000 1.063 193 M CA 1.567 56.979 55.300 0.187 0.000 1.119 193 M CB -0.130 32.595 32.600 0.208 0.000 1.377 193 M HN 0.120 nan 8.290 nan 0.000 0.415 194 I N -0.009 120.594 120.570 0.056 0.000 2.286 194 I HA -0.266 3.904 4.170 0.000 0.000 0.245 194 I C 1.759 177.826 176.117 -0.085 0.000 1.104 194 I CA 0.992 62.286 61.300 -0.009 0.000 1.397 194 I CB -0.584 37.426 38.000 0.016 0.000 1.072 194 I HN 0.234 nan 8.210 nan 0.000 0.417 195 D N 1.351 121.722 120.400 -0.049 0.000 2.123 195 D HA -0.169 4.471 4.640 0.000 0.000 0.196 195 D C 2.244 178.478 176.300 -0.111 0.000 0.992 195 D CA 1.655 55.618 54.000 -0.062 0.000 0.833 195 D CB -0.192 40.592 40.800 -0.026 0.000 0.954 195 D HN 0.340 nan 8.370 nan 0.000 0.455 196 A N 0.826 123.583 122.820 -0.105 0.000 1.930 196 A HA 0.022 4.342 4.320 0.000 0.000 0.217 196 A C 2.289 179.553 177.584 -0.534 0.000 1.175 196 A CA 1.972 53.932 52.037 -0.130 0.000 0.627 196 A CB -0.606 18.470 19.000 0.125 0.000 0.815 196 A HN 0.229 nan 8.150 nan 0.000 0.443 197 A N 0.017 122.251 122.820 -0.977 0.000 1.902 197 A HA -0.154 4.166 4.320 0.000 0.000 0.217 197 A C 2.120 179.352 177.584 -0.587 0.000 1.181 197 A CA 1.778 52.918 52.037 -1.494 0.000 0.623 197 A CB -0.396 18.003 19.000 -1.001 0.000 0.818 197 A HN 0.536 nan 8.150 nan 0.000 0.443 198 K N -0.350 119.852 120.400 -0.329 0.000 2.057 198 K HA -0.012 4.308 4.320 0.000 0.000 0.206 198 K C 2.341 178.859 176.600 -0.137 0.000 1.050 198 K CA 1.040 57.224 56.287 -0.172 0.000 0.935 198 K CB -0.328 32.107 32.500 -0.109 0.000 0.715 198 K HN 0.422 nan 8.250 nan 0.000 0.439 199 A N 1.567 124.305 122.820 -0.138 0.000 1.908 199 A HA -0.119 4.201 4.320 0.000 0.000 0.218 199 A C 2.272 179.811 177.584 -0.075 0.000 1.181 199 A CA 1.921 53.907 52.037 -0.084 0.000 0.627 199 A CB -0.584 18.379 19.000 -0.062 0.000 0.818 199 A HN 0.339 nan 8.150 nan 0.000 0.445 200 A N -1.339 121.415 122.820 -0.109 0.000 2.238 200 A HA 0.122 4.442 4.320 0.000 0.000 0.208 200 A C 0.972 178.525 177.584 -0.051 0.000 1.177 200 A CA 0.780 52.787 52.037 -0.050 0.000 0.804 200 A CB -0.855 18.163 19.000 0.029 0.000 0.823 200 A HN 0.774 nan 8.150 nan 0.000 0.482 201 N N -1.162 117.492 118.700 -0.078 0.000 2.721 201 N HA -0.158 4.582 4.740 0.000 0.000 0.249 201 N C -0.824 174.692 175.510 0.010 0.000 1.072 201 N CA 0.533 53.561 53.050 -0.036 0.000 0.710 201 N CB -0.431 38.047 38.487 -0.014 0.000 0.993 201 N HN 0.299 nan 8.380 nan 0.000 0.547 202 K N 0.814 121.215 120.400 0.001 0.000 2.352 202 K HA 0.436 4.756 4.320 0.000 0.000 0.240 202 K C -0.163 176.607 176.600 0.284 0.000 1.017 202 K CA -0.501 55.891 56.287 0.176 0.000 0.851 202 K CB 1.163 33.781 32.500 0.196 0.000 1.261 202 K HN 0.106 nan 8.250 nan 0.000 0.451 203 K N 0.939 121.694 120.400 0.591 0.000 2.174 203 K HA 0.362 4.682 4.320 0.000 0.000 0.275 203 K C -0.494 176.370 176.600 0.441 0.000 1.015 203 K CA -0.816 55.680 56.287 0.348 0.000 0.933 203 K CB 0.744 33.331 32.500 0.144 0.000 1.025 203 K HN 0.176 nan 8.250 nan 0.000 0.463 204 L N 3.952 125.369 121.223 0.324 0.000 2.343 204 L HA 0.459 4.799 4.340 0.000 0.000 0.278 204 L C -1.152 175.858 176.870 0.234 0.000 0.996 204 L CA -0.236 54.829 54.840 0.375 0.000 0.831 204 L CB 1.383 43.674 42.059 0.386 0.000 1.232 204 L HN 0.700 nan 8.230 nan 0.000 0.413 205 M N 5.262 124.977 119.600 0.191 0.000 2.393 205 M HA 0.572 5.052 4.480 0.000 0.000 0.316 205 M C -1.468 174.895 176.300 0.105 0.000 1.087 205 M CA -0.661 54.733 55.300 0.156 0.000 0.937 205 M CB 1.521 34.198 32.600 0.129 0.000 1.668 205 M HN 0.411 nan 8.290 nan 0.000 0.438 206 I N 3.213 123.864 120.570 0.135 0.000 2.385 206 I HA 0.290 4.460 4.170 0.000 0.000 0.294 206 I C 1.130 177.220 176.117 -0.045 0.000 0.988 206 I CA -0.454 60.863 61.300 0.029 0.000 1.265 206 I CB 1.043 39.084 38.000 0.069 0.000 1.388 206 I HN 0.924 nan 8.210 nan 0.000 0.480 207 G N 6.194 114.909 108.800 -0.142 0.000 2.909 207 G HA2 -0.035 3.925 3.960 0.000 0.000 0.269 207 G HA3 -0.035 3.925 3.960 0.000 0.000 0.269 207 G C -0.321 174.483 174.900 -0.161 0.000 0.726 207 G CA -0.011 45.050 45.100 -0.066 0.000 2.082 207 G HN 0.467 nan 8.290 nan 0.000 0.588 208 Y N 1.080 121.368 120.300 -0.018 0.000 2.821 208 Y HA 0.157 4.707 4.550 0.000 0.000 0.331 208 Y C 2.101 177.980 175.900 -0.035 0.000 1.251 208 Y CA -1.118 56.850 58.100 -0.220 0.000 1.494 208 Y CB 0.325 38.266 38.460 -0.864 0.000 1.493 208 Y HN 0.592 nan 8.280 nan 0.000 0.496 209 R N -1.330 119.310 120.500 0.234 0.000 2.117 209 R HA -0.206 4.134 4.340 0.000 0.000 0.243 209 R C 1.434 177.850 176.300 0.194 0.000 1.143 209 R CA 2.039 58.286 56.100 0.246 0.000 0.968 209 R CB -1.314 29.060 30.300 0.124 0.000 0.863 209 R HN 0.500 nan 8.270 nan 0.000 0.444 210 C N 0.945 120.373 119.300 0.212 0.000 2.409 210 C HA -0.021 4.439 4.460 0.000 0.000 0.288 210 C C 1.760 176.763 174.990 0.022 0.000 1.395 210 C CA 0.423 59.557 59.018 0.193 0.000 1.792 210 C CB -1.482 26.515 27.740 0.428 0.000 1.847 210 C HN 0.527 nan 8.230 nan 0.000 0.534 211 H N -1.647 117.222 119.070 -0.335 0.000 2.556 211 H HA 0.049 4.605 4.556 0.000 0.000 0.268 211 H C 0.462 175.095 175.328 -1.159 0.000 0.996 211 H CA 0.839 56.383 56.048 -0.840 0.000 1.157 211 H CB -0.277 28.880 29.762 -1.008 0.000 1.355 211 H HN 0.675 nan 8.280 nan 0.000 0.597 212 Y N -1.441 118.851 120.300 -0.014 0.000 2.779 212 Y HA 0.157 4.707 4.550 0.000 0.000 0.251 212 Y C -0.112 175.754 175.900 -0.057 0.000 1.145 212 Y CA -1.044 57.022 58.100 -0.056 0.000 1.201 212 Y CB 0.464 38.881 38.460 -0.072 0.000 1.281 212 Y HN -0.016 nan 8.280 nan 0.000 0.563 213 D N 1.345 121.755 120.400 0.016 0.000 2.280 213 D HA 0.242 4.882 4.640 0.000 0.000 0.243 213 D C -1.884 174.418 176.300 0.002 0.000 1.129 213 D CA -2.048 51.953 54.000 0.002 0.000 0.848 213 D CB 1.699 42.499 40.800 0.001 0.000 1.107 213 D HN -0.123 nan 8.370 nan 0.000 0.471 214 P HA -0.261 nan 4.420 nan 0.000 0.216 214 P C 1.452 178.762 177.300 0.017 0.000 1.167 214 P CA 1.491 64.603 63.100 0.019 0.000 0.914 214 P CB 0.074 31.792 31.700 0.030 0.000 0.793 215 M N -1.484 118.131 119.600 0.024 0.000 2.117 215 M HA -0.131 4.349 4.480 0.000 0.000 0.262 215 M C 1.828 178.153 176.300 0.042 0.000 1.065 215 M CA 1.537 56.855 55.300 0.030 0.000 1.114 215 M CB -1.999 30.619 32.600 0.030 0.000 1.361 215 M HN 0.046 nan 8.290 nan 0.000 0.408 216 N N -0.100 118.629 118.700 0.048 0.000 2.166 216 N HA -0.128 4.612 4.740 0.000 0.000 0.186 216 N C 1.688 177.205 175.510 0.013 0.000 1.019 216 N CA 0.942 54.041 53.050 0.082 0.000 0.856 216 N CB -0.006 38.537 38.487 0.093 0.000 0.993 216 N HN 0.258 nan 8.380 nan 0.000 0.426 217 R N 1.058 121.536 120.500 -0.037 0.000 2.115 217 R HA 0.069 4.409 4.340 0.000 0.000 0.230 217 R C 2.031 178.321 176.300 -0.016 0.000 1.111 217 R CA 0.584 56.648 56.100 -0.060 0.000 0.976 217 R CB -0.964 29.300 30.300 -0.060 0.000 0.870 217 R HN 0.205 nan 8.270 nan 0.000 0.445 218 A N 1.128 123.952 122.820 0.006 0.000 1.930 218 A HA -0.001 4.319 4.320 0.000 0.000 0.217 218 A C 2.346 179.943 177.584 0.022 0.000 1.175 218 A CA 1.632 53.677 52.037 0.013 0.000 0.627 218 A CB -0.478 18.533 19.000 0.019 0.000 0.815 218 A HN 0.305 nan 8.150 nan 0.000 0.443 219 A N -0.517 122.327 122.820 0.041 0.000 1.898 219 A HA 0.025 4.345 4.320 0.000 0.000 0.216 219 A C 2.206 179.820 177.584 0.050 0.000 1.181 219 A CA 1.689 53.761 52.037 0.058 0.000 0.620 219 A CB -0.910 18.154 19.000 0.107 0.000 0.819 219 A HN 0.368 nan 8.150 nan 0.000 0.442 220 V N 0.287 120.233 119.914 0.053 0.000 2.343 220 V HA -0.281 3.839 4.120 0.000 0.000 0.247 220 V C 2.529 178.628 176.094 0.008 0.000 1.051 220 V CA 2.423 64.745 62.300 0.037 0.000 1.036 220 V CB -0.672 31.155 31.823 0.006 0.000 0.654 220 V HN 0.676 nan 8.190 nan 0.000 0.451 221 K N 0.388 120.790 120.400 0.002 0.000 2.002 221 K HA -0.220 4.101 4.320 0.000 0.000 0.209 221 K C 2.171 178.770 176.600 -0.002 0.000 1.048 221 K CA 2.090 58.376 56.287 -0.002 0.000 0.930 221 K CB -0.290 32.209 32.500 -0.002 0.000 0.714 221 K HN 0.525 nan 8.250 nan 0.000 0.438 222 L N -0.545 120.679 121.223 0.001 0.000 2.131 222 L HA -0.059 4.281 4.340 0.000 0.000 0.210 222 L C 1.968 178.832 176.870 -0.009 0.000 1.092 222 L CA 1.526 56.364 54.840 -0.003 0.000 0.759 222 L CB -0.518 41.541 42.059 0.001 0.000 0.903 222 L HN 0.124 nan 8.230 nan 0.000 0.435 223 I N -0.512 120.052 120.570 -0.010 0.000 2.202 223 I HA -0.174 3.996 4.170 0.000 0.000 0.242 223 I C 2.688 178.788 176.117 -0.028 0.000 1.091 223 I CA 0.854 62.139 61.300 -0.025 0.000 1.368 223 I CB -0.376 37.604 38.000 -0.034 0.000 1.058 223 I HN 0.275 nan 8.210 nan 0.000 0.410 224 R N 1.051 121.538 120.500 -0.021 0.000 2.120 224 R HA -0.143 4.197 4.340 0.000 0.000 0.234 224 R C 1.636 177.926 176.300 -0.016 0.000 1.123 224 R CA 1.088 57.177 56.100 -0.018 0.000 0.975 224 R CB -0.665 29.630 30.300 -0.009 0.000 0.866 224 R HN 0.519 nan 8.270 nan 0.000 0.446 225 E N 0.459 120.651 120.200 -0.014 0.000 2.511 225 E HA -0.023 4.327 4.350 0.000 0.000 0.196 225 E C 0.041 176.632 176.600 -0.016 0.000 1.066 225 E CA -0.193 56.200 56.400 -0.013 0.000 0.871 225 E CB -0.272 29.422 29.700 -0.010 0.000 0.863 225 E HN 0.326 nan 8.360 nan 0.000 0.520 226 N N 0.783 119.470 118.700 -0.021 0.000 2.776 226 N HA -0.285 4.455 4.740 0.000 0.000 0.250 226 N C 0.691 176.187 175.510 -0.023 0.000 1.112 226 N CA 0.109 53.145 53.050 -0.024 0.000 0.733 226 N CB -0.515 37.960 38.487 -0.021 0.000 1.097 226 N HN 0.295 nan 8.380 nan 0.000 0.558 227 Q N -0.137 119.651 119.800 -0.021 0.000 2.291 227 Q HA -0.032 4.308 4.340 0.000 0.000 0.205 227 Q C 1.743 177.731 176.000 -0.021 0.000 0.970 227 Q CA 1.009 56.800 55.803 -0.020 0.000 0.876 227 Q CB 0.157 28.885 28.738 -0.017 0.000 0.935 227 Q HN 0.624 nan 8.270 nan 0.000 0.455 228 L N -1.378 119.831 121.223 -0.024 0.000 2.616 228 L HA 0.273 4.613 4.340 0.000 0.000 0.229 228 L C 1.089 177.943 176.870 -0.028 0.000 1.110 228 L CA 0.159 54.984 54.840 -0.025 0.000 0.884 228 L CB -0.047 41.994 42.059 -0.030 0.000 1.115 228 L HN 0.239 nan 8.230 nan 0.000 0.481 229 G N 1.322 110.105 108.800 -0.028 0.000 2.542 229 G HA2 -0.308 3.652 3.960 0.000 0.000 0.235 229 G HA3 -0.308 3.652 3.960 0.000 0.000 0.235 229 G C -0.195 174.684 174.900 -0.035 0.000 1.286 229 G CA -0.310 44.773 45.100 -0.028 0.000 0.904 229 G HN 0.179 nan 8.290 nan 0.000 0.577 230 K N 0.640 121.020 120.400 -0.032 0.000 2.383 230 K HA 0.398 4.718 4.320 0.000 0.000 0.286 230 K C 0.716 177.288 176.600 -0.048 0.000 1.051 230 K CA -0.324 55.940 56.287 -0.038 0.000 0.974 230 K CB -0.157 32.325 32.500 -0.029 0.000 0.968 230 K HN 0.423 nan 8.250 nan 0.000 0.475 231 L N 3.615 124.798 121.223 -0.067 0.000 2.410 231 L HA 0.172 4.513 4.340 0.000 0.000 0.273 231 L C 1.288 178.110 176.870 -0.080 0.000 1.152 231 L CA 0.011 54.798 54.840 -0.089 0.000 0.855 231 L CB 1.017 42.994 42.059 -0.136 0.000 1.129 231 L HN 0.978 nan 8.230 nan 0.000 0.463 232 G N 2.894 111.654 108.800 -0.068 0.000 2.626 232 G HA2 0.245 4.205 3.960 0.000 0.000 0.193 232 G HA3 0.245 4.205 3.960 0.000 0.000 0.193 232 G C -0.229 174.652 174.900 -0.032 0.000 1.195 232 G CA 0.029 45.102 45.100 -0.044 0.000 0.864 232 G HN 0.430 nan 8.290 nan 0.000 0.790 233 M N 1.836 121.410 119.600 -0.042 0.000 2.206 233 M HA 0.616 5.096 4.480 0.000 0.000 0.272 233 M C -1.846 174.421 176.300 -0.056 0.000 1.012 233 M CA -0.570 54.720 55.300 -0.016 0.000 0.986 233 M CB 2.124 34.738 32.600 0.024 0.000 1.740 233 M HN -0.171 nan 8.290 nan 0.000 0.472 234 V N 3.666 123.528 119.914 -0.086 0.000 2.483 234 V HA 0.807 4.927 4.120 0.000 0.000 0.295 234 V C -0.250 175.703 176.094 -0.235 0.000 1.035 234 V CA -0.446 61.759 62.300 -0.158 0.000 0.896 234 V CB 2.123 33.816 31.823 -0.216 0.000 0.986 234 V HN 0.864 nan 8.190 nan 0.000 0.447 235 T N 2.914 117.299 114.554 -0.281 0.000 2.848 235 T HA 0.684 5.035 4.350 0.000 0.000 0.285 235 T C -0.216 174.325 174.700 -0.265 0.000 0.995 235 T CA -0.560 61.258 62.100 -0.470 0.000 0.970 235 T CB 1.691 70.292 68.868 -0.445 0.000 0.976 235 T HN 0.944 nan 8.240 nan 0.000 0.441 236 T N -0.073 114.305 114.554 -0.293 0.000 2.903 236 T HA 0.778 5.128 4.350 0.000 0.000 0.299 236 T C -1.855 172.805 174.700 -0.067 0.000 1.093 236 T CA -0.827 61.242 62.100 -0.052 0.000 1.002 236 T CB 2.254 71.043 68.868 -0.133 0.000 1.127 236 T HN 0.370 nan 8.240 nan 0.000 0.488 237 D N 1.746 122.212 120.400 0.109 0.000 2.966 237 D HA 0.377 5.017 4.640 0.000 0.000 0.222 237 D C -1.218 175.145 176.300 0.105 0.000 1.292 237 D CA -0.507 53.518 54.000 0.041 0.000 0.907 237 D CB 1.940 42.734 40.800 -0.009 0.000 1.621 237 D HN 0.572 nan 8.370 nan 0.000 0.557 238 N N 1.056 119.827 118.700 0.120 0.000 2.430 238 N HA 0.501 5.241 4.740 0.000 0.000 0.290 238 N C -1.129 174.427 175.510 0.078 0.000 1.063 238 N CA -0.457 52.659 53.050 0.110 0.000 0.883 238 N CB 2.214 40.834 38.487 0.221 0.000 1.465 238 N HN 0.393 nan 8.380 nan 0.000 0.493 239 S N 1.052 116.776 115.700 0.040 0.000 2.611 239 S HA 0.614 5.084 4.470 0.000 0.000 0.268 239 S C -1.841 172.791 174.600 0.053 0.000 1.156 239 S CA -0.894 57.342 58.200 0.059 0.000 0.817 239 S CB 3.141 66.371 63.200 0.051 0.000 1.122 239 S HN 0.383 nan 8.310 nan 0.000 0.466 240 D N 0.094 120.557 120.400 0.105 0.000 2.734 240 D HA 0.228 4.869 4.640 0.000 0.000 0.224 240 D C -1.175 175.196 176.300 0.119 0.000 1.222 240 D CA -0.385 53.662 54.000 0.079 0.000 0.761 240 D CB 2.276 43.103 40.800 0.045 0.000 1.569 240 D HN 0.477 nan 8.370 nan 0.000 0.477 241 V N 2.722 122.679 119.914 0.072 0.000 2.450 241 V HA -0.003 4.117 4.120 0.000 0.000 0.281 241 V C 0.931 177.038 176.094 0.022 0.000 1.019 241 V CA 0.175 62.518 62.300 0.071 0.000 1.062 241 V CB 0.320 32.170 31.823 0.045 0.000 0.979 241 V HN 0.499 nan 8.190 nan 0.000 0.477 242 M N 5.648 125.259 119.600 0.018 0.000 2.227 242 M HA 0.195 4.675 4.480 0.000 0.000 0.349 242 M C -0.272 175.950 176.300 -0.131 0.000 1.443 242 M CA 0.070 55.278 55.300 -0.152 0.000 1.110 242 M CB 0.128 32.584 32.600 -0.239 0.000 1.773 242 M HN 0.650 nan 8.290 nan 0.000 0.463 243 D N 4.216 124.528 120.400 -0.147 0.000 2.472 243 D HA 0.131 4.771 4.640 0.000 0.000 0.234 243 D C 0.720 176.935 176.300 -0.143 0.000 1.088 243 D CA -0.194 53.737 54.000 -0.116 0.000 0.882 243 D CB 0.875 41.630 40.800 -0.074 0.000 1.037 243 D HN 0.729 nan 8.370 nan 0.000 0.520 244 Q N 2.768 122.473 119.800 -0.158 0.000 2.515 244 Q HA -0.153 4.187 4.340 0.000 0.000 0.215 244 Q C -0.050 175.886 176.000 -0.106 0.000 0.983 244 Q CA 0.862 56.571 55.803 -0.156 0.000 0.905 244 Q CB -0.033 28.605 28.738 -0.167 0.000 0.961 244 Q HN 0.368 nan 8.270 nan 0.000 0.503 245 N N 1.101 119.751 118.700 -0.083 0.000 2.424 245 N HA -0.033 4.707 4.740 0.000 0.000 0.178 245 N C -0.137 175.346 175.510 -0.044 0.000 1.060 245 N CA 0.286 53.303 53.050 -0.055 0.000 0.901 245 N CB 0.067 38.529 38.487 -0.042 0.000 0.979 245 N HN 0.296 nan 8.380 nan 0.000 0.451 246 D N 1.845 122.211 120.400 -0.057 0.000 2.371 246 D HA 0.070 4.710 4.640 0.000 0.000 0.256 246 D C -1.571 174.708 176.300 -0.035 0.000 1.193 246 D CA -1.817 52.159 54.000 -0.040 0.000 0.881 246 D CB 1.737 42.505 40.800 -0.053 0.000 1.143 246 D HN -0.024 nan 8.370 nan 0.000 0.473 247 P HA -0.171 nan 4.420 nan 0.000 0.216 247 P C 0.923 178.259 177.300 0.061 0.000 1.154 247 P CA 1.850 64.970 63.100 0.033 0.000 0.865 247 P CB 0.167 31.896 31.700 0.050 0.000 0.789 248 A N -0.700 122.152 122.820 0.053 0.000 1.972 248 A HA -0.209 4.111 4.320 0.000 0.000 0.219 248 A C 2.150 179.625 177.584 -0.181 0.000 1.169 248 A CA 1.380 53.466 52.037 0.082 0.000 0.635 248 A CB -0.951 18.106 19.000 0.096 0.000 0.810 248 A HN 0.133 nan 8.150 nan 0.000 0.446 249 Q N -0.335 119.334 119.800 -0.217 0.000 2.269 249 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 249 Q C 1.999 177.767 176.000 -0.387 0.000 0.946 249 Q CA 1.049 56.627 55.803 -0.374 0.000 0.877 249 Q CB -0.363 28.209 28.738 -0.276 0.000 0.963 249 Q HN 0.825 nan 8.270 nan 0.000 0.472 250 Q N 0.115 119.791 119.800 -0.207 0.000 2.096 250 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 250 Q C 1.980 177.945 176.000 -0.057 0.000 0.982 250 Q CA 1.589 57.325 55.803 -0.110 0.000 0.850 250 Q CB -0.343 28.386 28.738 -0.014 0.000 0.901 250 Q HN 0.636 nan 8.270 nan 0.000 0.422 251 W N 0.587 121.868 121.300 -0.031 0.000 2.519 251 W HA 0.023 4.683 4.660 0.000 0.000 0.266 251 W C 1.098 177.609 176.519 -0.013 0.000 1.253 251 W CA 0.146 57.477 57.345 -0.024 0.000 1.274 251 W CB -0.404 29.041 29.460 -0.024 0.000 1.114 251 W HN 0.015 nan 8.180 nan 0.000 0.596 252 R N 1.026 121.097 120.500 -0.716 0.000 2.237 252 R HA -0.006 4.334 4.340 0.000 0.000 0.219 252 R C 2.185 178.381 176.300 -0.173 0.000 1.080 252 R CA 1.018 56.742 56.100 -0.627 0.000 0.995 252 R CB -0.282 29.529 30.300 -0.816 0.000 0.875 252 R HN 0.287 nan 8.270 nan 0.000 0.462 253 L N 0.305 121.441 121.223 -0.145 0.000 2.558 253 L HA 0.063 4.403 4.340 0.000 0.000 0.225 253 L C 0.426 177.301 176.870 0.008 0.000 1.128 253 L CA 0.224 55.027 54.840 -0.061 0.000 0.868 253 L CB -0.008 41.977 42.059 -0.124 0.000 1.006 253 L HN -0.032 nan 8.230 nan 0.000 0.454 254 R N 0.514 121.044 120.500 0.051 0.000 2.229 254 R HA 0.178 4.518 4.340 0.000 0.000 0.328 254 R C 0.868 177.224 176.300 0.093 0.000 1.009 254 R CA -0.170 55.974 56.100 0.073 0.000 0.864 254 R CB 1.307 31.668 30.300 0.102 0.000 1.085 254 R HN 0.073 nan 8.270 nan 0.000 0.453 255 R N 1.956 122.490 120.500 0.056 0.000 2.120 255 R HA -0.156 4.184 4.340 0.000 0.000 0.234 255 R C 1.543 177.872 176.300 0.049 0.000 1.123 255 R CA 1.679 57.805 56.100 0.043 0.000 0.975 255 R CB 0.220 30.522 30.300 0.003 0.000 0.866 255 R HN 0.661 nan 8.270 nan 0.000 0.446 256 E N 0.037 120.263 120.200 0.044 0.000 2.106 256 E HA -0.166 4.184 4.350 0.000 0.000 0.192 256 E C 1.754 178.377 176.600 0.039 0.000 0.984 256 E CA 0.948 57.366 56.400 0.031 0.000 0.806 256 E CB 0.103 29.814 29.700 0.019 0.000 0.750 256 E HN 0.349 nan 8.360 nan 0.000 0.458 257 L N -0.352 120.923 121.223 0.086 0.000 2.202 257 L HA 0.104 4.444 4.340 0.000 0.000 0.205 257 L C 2.356 179.348 176.870 0.202 0.000 1.083 257 L CA 0.858 55.756 54.840 0.096 0.000 0.790 257 L CB -0.029 42.134 42.059 0.173 0.000 0.942 257 L HN 0.138 nan 8.230 nan 0.000 0.452 258 A N -0.928 122.088 122.820 0.327 0.000 1.943 258 A HA 0.269 4.589 4.320 0.000 0.000 0.213 258 A C 1.947 179.658 177.584 0.212 0.000 1.181 258 A CA 1.075 53.352 52.037 0.400 0.000 0.653 258 A CB -0.383 18.787 19.000 0.282 0.000 0.833 258 A HN 0.463 nan 8.150 nan 0.000 0.451 259 G N -2.662 106.215 108.800 0.128 0.000 2.225 259 G HA2 0.227 4.187 3.960 0.000 0.000 0.254 259 G HA3 0.227 4.187 3.960 0.000 0.000 0.254 259 G C 1.005 175.965 174.900 0.099 0.000 0.988 259 G CA 0.618 45.773 45.100 0.092 0.000 0.625 259 G HN 2.156 nan 8.290 nan 0.000 0.527 260 G N -1.929 106.937 108.800 0.110 0.000 2.322 260 G HA2 0.660 4.621 3.960 0.000 0.000 0.295 260 G HA3 0.660 4.621 3.960 0.000 0.000 0.295 260 G C 0.360 175.338 174.900 0.130 0.000 1.369 260 G CA 0.804 45.949 45.100 0.075 0.000 0.821 260 G HN 1.468 nan 8.290 nan 0.000 0.536 261 G N -0.668 108.196 108.800 0.106 0.000 2.783 261 G HA2 0.490 4.450 3.960 0.000 0.000 0.182 261 G HA3 0.490 4.450 3.960 0.000 0.000 0.182 261 G C 1.913 176.736 174.900 -0.129 0.000 1.516 261 G CA 1.560 46.713 45.100 0.087 0.000 1.079 261 G HN 1.830 nan 8.290 nan 0.000 0.573 262 S N -0.598 114.693 115.700 -0.681 0.000 2.407 262 S HA -0.210 4.260 4.470 0.000 0.000 0.235 262 S C 2.334 176.790 174.600 -0.239 0.000 1.036 262 S CA 1.780 59.463 58.200 -0.863 0.000 1.013 262 S CB -0.437 62.229 63.200 -0.890 0.000 0.820 262 S HN 0.428 nan 8.310 nan 0.000 0.476 263 L N 1.042 122.202 121.223 -0.104 0.000 2.017 263 L HA 0.086 4.426 4.340 0.000 0.000 0.208 263 L C 2.530 179.334 176.870 -0.109 0.000 1.073 263 L CA 1.896 56.656 54.840 -0.134 0.000 0.745 263 L CB -0.836 41.059 42.059 -0.274 0.000 0.894 263 L HN 0.253 nan 8.230 nan 0.000 0.432 264 M N -0.902 118.697 119.600 -0.002 0.000 2.213 264 M HA -0.182 4.298 4.480 0.000 0.000 0.263 264 M C 1.863 178.203 176.300 0.066 0.000 1.062 264 M CA 1.689 57.012 55.300 0.039 0.000 1.105 264 M CB -1.095 31.588 32.600 0.139 0.000 1.385 264 M HN 0.421 nan 8.290 nan 0.000 0.417 265 D N 0.071 120.526 120.400 0.090 0.000 2.214 265 D HA 0.001 4.641 4.640 0.000 0.000 0.217 265 D C 1.774 178.200 176.300 0.209 0.000 0.973 265 D CA 0.997 55.091 54.000 0.156 0.000 0.880 265 D CB 0.361 41.300 40.800 0.232 0.000 1.031 265 D HN 0.442 nan 8.370 nan 0.000 0.468 266 I N -4.225 116.466 120.570 0.201 0.000 4.471 266 I HA 0.467 4.637 4.170 0.000 0.000 0.326 266 I C 1.985 178.320 176.117 0.364 0.000 1.300 266 I CA 0.044 61.562 61.300 0.364 0.000 1.237 266 I CB 0.158 38.303 38.000 0.241 0.000 1.195 266 I HN -0.013 nan 8.210 nan 0.000 0.427 267 G N 2.248 111.166 108.800 0.198 0.000 2.471 267 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 267 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 267 G C 1.594 176.566 174.900 0.120 0.000 1.125 267 G CA 0.789 46.048 45.100 0.264 0.000 0.775 267 G HN 0.501 nan 8.290 nan 0.000 0.548 268 I N -0.896 119.683 120.570 0.016 0.000 2.567 268 I HA -0.173 3.997 4.170 0.000 0.000 0.257 268 I C 2.212 178.349 176.117 0.033 0.000 1.184 268 I CA 1.014 62.276 61.300 -0.063 0.000 1.451 268 I CB 0.032 37.978 38.000 -0.089 0.000 1.089 268 I HN 0.252 nan 8.210 nan 0.000 0.441 269 Y N 0.709 121.132 120.300 0.204 0.000 2.163 269 Y HA -0.108 4.442 4.550 0.000 0.000 0.288 269 Y C 2.617 178.682 175.900 0.275 0.000 1.136 269 Y CA 1.725 60.010 58.100 0.308 0.000 1.147 269 Y CB -1.085 37.589 38.460 0.356 0.000 0.987 269 Y HN 0.178 nan 8.280 nan 0.000 0.509 270 G N -0.144 108.930 108.800 0.456 0.000 2.418 270 G HA2 -0.230 3.731 3.960 0.000 0.000 0.217 270 G HA3 -0.230 3.731 3.960 0.000 0.000 0.217 270 G C 1.717 176.638 174.900 0.035 0.000 1.158 270 G CA 0.788 45.972 45.100 0.141 0.000 0.771 270 G HN 0.351 nan 8.290 nan 0.000 0.545 271 L N 0.465 121.782 121.223 0.156 0.000 1.976 271 L HA -0.111 4.229 4.340 0.000 0.000 0.209 271 L C 2.638 179.469 176.870 -0.064 0.000 1.071 271 L CA 1.798 56.647 54.840 0.014 0.000 0.746 271 L CB -0.465 41.459 42.059 -0.224 0.000 0.890 271 L HN 0.294 nan 8.230 nan 0.000 0.432 272 N N -0.120 118.548 118.700 -0.054 0.000 2.166 272 N HA -0.162 4.578 4.740 0.000 0.000 0.186 272 N C 1.692 177.035 175.510 -0.278 0.000 1.019 272 N CA 1.538 54.557 53.050 -0.053 0.000 0.856 272 N CB -0.053 38.454 38.487 0.033 0.000 0.993 272 N HN 0.466 nan 8.380 nan 0.000 0.426 273 G N -0.230 108.289 108.800 -0.467 0.000 2.402 273 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 273 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 273 G C 1.513 175.795 174.900 -1.030 0.000 1.162 273 G CA 1.267 45.660 45.100 -1.179 0.000 0.777 273 G HN 0.328 nan 8.290 nan 0.000 0.539 274 T N 0.593 114.766 114.554 -0.635 0.000 2.759 274 T HA -0.088 4.262 4.350 0.000 0.000 0.269 274 T C 2.485 176.953 174.700 -0.385 0.000 1.042 274 T CA 1.129 62.966 62.100 -0.438 0.000 1.140 274 T CB -0.115 68.658 68.868 -0.158 0.000 0.864 274 T HN 0.273 nan 8.240 nan 0.000 0.455 275 R N 0.274 120.615 120.500 -0.264 0.000 2.075 275 R HA -0.062 4.278 4.340 0.000 0.000 0.232 275 R C 2.484 178.552 176.300 -0.388 0.000 1.126 275 R CA 1.602 57.601 56.100 -0.169 0.000 0.963 275 R CB -0.413 29.938 30.300 0.085 0.000 0.858 275 R HN 0.670 nan 8.270 nan 0.000 0.435 276 Y N -0.697 119.476 120.300 -0.212 0.000 2.457 276 Y HA 0.125 4.675 4.550 0.000 0.000 0.292 276 Y C 1.684 177.416 175.900 -0.280 0.000 1.125 276 Y CA 0.256 58.209 58.100 -0.245 0.000 1.254 276 Y CB -0.625 37.809 38.460 -0.043 0.000 1.012 276 Y HN -0.108 nan 8.280 nan 0.000 0.555 277 L N -0.572 120.524 121.223 -0.212 0.000 2.095 277 L HA -0.086 4.254 4.340 0.000 0.000 0.204 277 L C 2.041 178.765 176.870 -0.243 0.000 1.080 277 L CA 0.614 55.371 54.840 -0.137 0.000 0.759 277 L CB -0.379 41.553 42.059 -0.211 0.000 0.914 277 L HN 0.249 nan 8.230 nan 0.000 0.439 278 L N -0.082 120.903 121.223 -0.397 0.000 2.179 278 L HA 0.103 4.443 4.340 0.000 0.000 0.208 278 L C 1.495 178.103 176.870 -0.437 0.000 1.096 278 L CA 1.414 55.982 54.840 -0.453 0.000 0.779 278 L CB -1.008 40.620 42.059 -0.719 0.000 0.922 278 L HN 0.398 nan 8.230 nan 0.000 0.443 279 G N 0.171 108.587 108.800 -0.640 0.000 2.225 279 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 279 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 279 G C 0.117 174.631 174.900 -0.643 0.000 1.060 279 G CA 0.612 45.198 45.100 -0.857 0.000 0.833 279 G HN 0.538 nan 8.290 nan 0.000 0.498 280 E N -1.732 118.132 120.200 -0.560 0.000 2.429 280 E HA 0.653 5.003 4.350 0.000 0.000 0.280 280 E C -1.275 175.451 176.600 0.211 0.000 1.068 280 E CA -1.279 55.100 56.400 -0.035 0.000 0.837 280 E CB 0.947 30.658 29.700 0.018 0.000 1.357 280 E HN -0.004 nan 8.360 nan 0.000 0.455 281 E N 1.195 121.584 120.200 0.316 0.000 2.214 281 E HA 0.382 4.732 4.350 0.000 0.000 0.274 281 E C -2.279 174.313 176.600 -0.014 0.000 0.977 281 E CA -2.208 54.342 56.400 0.251 0.000 0.827 281 E CB 1.474 31.295 29.700 0.201 0.000 1.130 281 E HN 0.355 nan 8.360 nan 0.000 0.394 282 P HA 0.141 nan 4.420 nan 0.000 0.271 282 P C 0.643 177.596 177.300 -0.579 0.000 1.218 282 P CA 0.039 62.552 63.100 -0.978 0.000 0.780 282 P CB 0.704 31.887 31.700 -0.863 0.000 0.901 283 I N -0.712 119.559 120.570 -0.497 0.000 3.941 283 I HA 0.303 4.473 4.170 0.000 0.000 0.321 283 I C 0.458 176.378 176.117 -0.328 0.000 1.284 283 I CA -0.001 61.084 61.300 -0.358 0.000 1.226 283 I CB -0.027 37.842 38.000 -0.218 0.000 1.045 283 I HN 0.361 nan 8.210 nan 0.000 0.420 284 E N 1.438 121.442 120.200 -0.327 0.000 2.388 284 E HA 0.578 4.928 4.350 0.000 0.000 0.281 284 E C -1.244 175.236 176.600 -0.201 0.000 1.046 284 E CA -1.009 55.254 56.400 -0.228 0.000 0.825 284 E CB 2.343 31.956 29.700 -0.146 0.000 1.243 284 E HN 0.032 nan 8.360 nan 0.000 0.438 285 V N -0.861 118.977 119.914 -0.126 0.000 3.078 285 V HA 0.831 4.951 4.120 0.000 0.000 0.311 285 V C -0.952 175.141 176.094 -0.000 0.000 1.138 285 V CA -0.943 61.320 62.300 -0.060 0.000 1.007 285 V CB 1.992 33.779 31.823 -0.061 0.000 1.045 285 V HN 0.845 nan 8.190 nan 0.000 0.432 286 R N 1.385 121.914 120.500 0.050 0.000 2.725 286 R HA 0.963 5.303 4.340 0.000 0.000 0.277 286 R C -0.811 175.570 176.300 0.135 0.000 0.987 286 R CA -0.224 55.920 56.100 0.073 0.000 0.901 286 R CB 2.391 32.721 30.300 0.050 0.000 1.207 286 R HN 1.383 nan 8.270 nan 0.000 0.463 287 A N 1.277 124.191 122.820 0.156 0.000 2.586 287 A HA 0.641 4.961 4.320 0.000 0.000 0.290 287 A C -2.280 175.463 177.584 0.266 0.000 1.086 287 A CA -0.568 51.601 52.037 0.220 0.000 0.665 287 A CB 1.717 20.855 19.000 0.230 0.000 1.279 287 A HN 0.651 nan 8.150 nan 0.000 0.423 288 Y N -0.206 120.169 120.300 0.125 0.000 2.519 288 Y HA 0.709 5.259 4.550 0.000 0.000 0.336 288 Y C -0.557 175.421 175.900 0.130 0.000 1.089 288 Y CA 0.068 58.232 58.100 0.107 0.000 1.025 288 Y CB 2.047 40.550 38.460 0.073 0.000 1.318 288 Y HN 1.080 nan 8.280 nan 0.000 0.452 289 T N 4.982 119.115 114.554 -0.701 0.000 2.906 289 T HA 0.627 4.977 4.350 0.000 0.000 0.295 289 T C -2.485 171.810 174.700 -0.675 0.000 1.061 289 T CA -0.346 61.452 62.100 -0.504 0.000 1.000 289 T CB 1.008 69.768 68.868 -0.179 0.000 1.103 289 T HN 0.612 nan 8.240 nan 0.000 0.486 290 Y N 1.733 121.754 120.300 -0.465 0.000 2.482 290 Y HA 0.612 5.162 4.550 0.000 0.000 0.334 290 Y C -1.334 174.456 175.900 -0.184 0.000 1.091 290 Y CA -0.530 57.399 58.100 -0.286 0.000 1.027 290 Y CB 1.892 40.259 38.460 -0.156 0.000 1.306 290 Y HN 0.677 nan 8.280 nan 0.000 0.446 291 S N 4.193 119.283 115.700 -1.016 0.000 2.541 291 S HA 0.194 4.664 4.470 0.000 0.000 0.280 291 S C -1.721 172.384 174.600 -0.826 0.000 1.112 291 S CA -0.905 56.853 58.200 -0.738 0.000 0.925 291 S CB 1.551 64.521 63.200 -0.384 0.000 1.067 291 S HN 0.711 nan 8.310 nan 0.000 0.479 292 D N 3.635 123.816 120.400 -0.364 0.000 2.451 292 D HA 0.072 4.712 4.640 0.000 0.000 0.254 292 D C -1.012 175.263 176.300 -0.040 0.000 1.204 292 D CA -1.492 52.443 54.000 -0.108 0.000 0.896 292 D CB 0.903 41.764 40.800 0.101 0.000 1.136 292 D HN 0.142 nan 8.370 nan 0.000 0.499 293 P HA -0.123 nan 4.420 nan 0.000 0.228 293 P C 0.157 177.467 177.300 0.017 0.000 1.151 293 P CA 0.946 64.040 63.100 -0.010 0.000 0.770 293 P CB 0.225 31.932 31.700 0.012 0.000 0.786 294 N N -0.764 117.955 118.700 0.032 0.000 2.280 294 N HA 0.006 4.746 4.740 0.000 0.000 0.192 294 N C 0.333 175.850 175.510 0.012 0.000 1.109 294 N CA -0.241 52.823 53.050 0.024 0.000 0.855 294 N CB 0.128 38.635 38.487 0.034 0.000 0.974 294 N HN 0.039 nan 8.380 nan 0.000 0.482 295 D N 1.614 122.030 120.400 0.027 0.000 2.316 295 D HA -0.019 4.621 4.640 0.000 0.000 0.245 295 D C 0.938 177.158 176.300 -0.133 0.000 1.171 295 D CA -0.108 53.876 54.000 -0.027 0.000 0.856 295 D CB 1.013 41.862 40.800 0.082 0.000 1.090 295 D HN 0.336 nan 8.370 nan 0.000 0.476 296 E N 3.479 123.582 120.200 -0.162 0.000 2.267 296 E HA -0.211 4.139 4.350 0.000 0.000 0.197 296 E C 1.170 177.597 176.600 -0.289 0.000 0.998 296 E CA 0.755 57.051 56.400 -0.173 0.000 0.830 296 E CB 0.044 29.664 29.700 -0.133 0.000 0.751 296 E HN 0.391 nan 8.360 nan 0.000 0.491 297 R N -0.170 120.003 120.500 -0.546 0.000 2.148 297 R HA -0.041 4.299 4.340 0.000 0.000 0.227 297 R C 0.543 176.391 176.300 -0.753 0.000 1.103 297 R CA 1.164 56.781 56.100 -0.805 0.000 0.983 297 R CB -0.086 29.433 30.300 -1.302 0.000 0.874 297 R HN 0.245 nan 8.270 nan 0.000 0.451 298 F N -0.757 119.175 119.950 -0.029 0.000 2.850 298 F HA 0.194 4.721 4.527 0.000 0.000 0.306 298 F C 1.369 177.141 175.800 -0.046 0.000 1.162 298 F CA -0.710 57.275 58.000 -0.026 0.000 1.327 298 F CB 0.037 39.016 39.000 -0.034 0.000 0.953 298 F HN -0.286 nan 8.300 nan 0.000 0.507 299 V N -0.007 119.922 119.914 0.024 0.000 2.407 299 V HA -0.216 3.904 4.120 0.000 0.000 0.248 299 V C 1.853 177.957 176.094 0.017 0.000 1.055 299 V CA 2.104 64.410 62.300 0.009 0.000 1.049 299 V CB -0.244 31.566 31.823 -0.022 0.000 0.662 299 V HN 0.425 nan 8.190 nan 0.000 0.455 300 E N -0.617 119.598 120.200 0.025 0.000 2.330 300 E HA 0.149 4.499 4.350 0.000 0.000 0.200 300 E C 0.367 176.979 176.600 0.020 0.000 0.922 300 E CA 0.368 56.777 56.400 0.015 0.000 0.935 300 E CB 1.180 30.887 29.700 0.011 0.000 0.917 300 E HN 0.560 nan 8.360 nan 0.000 0.491 301 V N 0.366 120.329 119.914 0.081 0.000 2.960 301 V HA 0.352 4.472 4.120 0.000 0.000 0.315 301 V C -0.240 175.924 176.094 0.118 0.000 1.087 301 V CA -1.234 61.115 62.300 0.082 0.000 0.982 301 V CB 1.980 33.893 31.823 0.149 0.000 1.039 301 V HN 0.055 nan 8.190 nan 0.000 0.437 302 E N 1.894 122.091 120.200 -0.004 0.000 2.373 302 E HA 0.081 4.431 4.350 0.000 0.000 0.267 302 E C -0.170 176.314 176.600 -0.193 0.000 1.032 302 E CA 0.162 56.503 56.400 -0.098 0.000 0.889 302 E CB 1.680 31.314 29.700 -0.109 0.000 0.984 302 E HN 0.871 nan 8.360 nan 0.000 0.425 303 D N 3.405 123.491 120.400 -0.524 0.000 2.165 303 D HA -0.036 4.604 4.640 0.000 0.000 0.213 303 D C -0.096 175.937 176.300 -0.444 0.000 0.983 303 D CA 0.909 54.384 54.000 -0.875 0.000 0.881 303 D CB 0.371 40.157 40.800 -1.691 0.000 1.028 303 D HN 0.420 nan 8.370 nan 0.000 0.457 304 R N -0.203 120.102 120.500 -0.324 0.000 2.514 304 R HA 0.656 4.996 4.340 0.000 0.000 0.301 304 R C -0.838 175.417 176.300 -0.075 0.000 0.962 304 R CA -0.652 55.361 56.100 -0.144 0.000 0.882 304 R CB 2.457 32.717 30.300 -0.068 0.000 1.143 304 R HN 0.246 nan 8.270 nan 0.000 0.452 305 I N 3.010 123.595 120.570 0.025 0.000 2.752 305 I HA 0.461 4.631 4.170 0.000 0.000 0.295 305 I C -1.540 174.707 176.117 0.217 0.000 1.219 305 I CA -0.792 60.576 61.300 0.114 0.000 1.030 305 I CB 1.798 39.902 38.000 0.172 0.000 1.259 305 I HN 0.582 nan 8.210 nan 0.000 0.423 306 I N 6.748 127.440 120.570 0.204 0.000 2.436 306 I HA 0.440 4.610 4.170 0.000 0.000 0.289 306 I C -1.478 174.779 176.117 0.233 0.000 1.010 306 I CA -0.418 60.944 61.300 0.102 0.000 1.098 306 I CB 1.516 39.559 38.000 0.073 0.000 1.266 306 I HN 0.627 nan 8.210 nan 0.000 0.434 307 W N 6.169 127.496 121.300 0.044 0.000 2.819 307 W HA 0.677 5.337 4.660 0.000 0.000 0.337 307 W C -1.320 175.223 176.519 0.039 0.000 1.077 307 W CA -0.746 56.614 57.345 0.025 0.000 1.226 307 W CB 0.849 30.297 29.460 -0.021 0.000 1.419 307 W HN 0.328 nan 8.180 nan 0.000 0.502 308 Q N 4.364 124.270 119.800 0.176 0.000 2.353 308 Q HA 0.595 4.935 4.340 0.000 0.000 0.268 308 Q C -1.391 174.675 176.000 0.109 0.000 1.045 308 Q CA -0.550 55.312 55.803 0.098 0.000 0.811 308 Q CB 1.995 30.765 28.738 0.054 0.000 1.305 308 Q HN 0.935 nan 8.270 nan 0.000 0.447 309 M N 2.491 122.147 119.600 0.092 0.000 2.619 309 M HA 0.574 5.054 4.480 0.000 0.000 0.297 309 M C -0.669 175.599 176.300 -0.055 0.000 1.229 309 M CA -0.832 54.447 55.300 -0.036 0.000 0.860 309 M CB 3.243 35.781 32.600 -0.102 0.000 1.741 309 M HN 0.506 nan 8.290 nan 0.000 0.462 310 R N 0.921 121.280 120.500 -0.235 0.000 2.686 310 R HA 0.782 5.122 4.340 0.000 0.000 0.286 310 R C -2.015 174.072 176.300 -0.355 0.000 0.969 310 R CA -0.337 55.694 56.100 -0.114 0.000 0.898 310 R CB 1.633 31.893 30.300 -0.067 0.000 1.183 310 R HN 0.542 nan 8.270 nan 0.000 0.456 311 F N 1.507 121.424 119.950 -0.056 0.000 2.556 311 F HA 0.430 4.957 4.527 0.000 0.000 0.327 311 F C 1.356 177.123 175.800 -0.054 0.000 1.059 311 F CA -1.135 56.827 58.000 -0.064 0.000 0.953 311 F CB 1.242 40.200 39.000 -0.071 0.000 1.227 311 F HN 0.492 nan 8.300 nan 0.000 0.478 312 R N 0.759 121.327 120.500 0.113 0.000 2.159 312 R HA -0.132 4.208 4.340 0.000 0.000 0.237 312 R C 1.955 178.289 176.300 0.056 0.000 1.131 312 R CA 1.901 58.032 56.100 0.052 0.000 0.982 312 R CB -0.739 29.581 30.300 0.033 0.000 0.868 312 R HN 0.698 nan 8.270 nan 0.000 0.453 313 S N -1.921 113.825 115.700 0.077 0.000 2.474 313 S HA 0.087 4.557 4.470 0.000 0.000 0.235 313 S C 1.505 176.123 174.600 0.030 0.000 0.997 313 S CA 0.819 59.039 58.200 0.033 0.000 0.949 313 S CB -0.039 63.161 63.200 0.000 0.000 0.766 313 S HN 0.576 nan 8.310 nan 0.000 0.517 314 G N 0.439 109.275 108.800 0.060 0.000 2.201 314 G HA2 -0.022 3.938 3.960 0.000 0.000 0.212 314 G HA3 -0.022 3.938 3.960 0.000 0.000 0.212 314 G C 0.258 175.194 174.900 0.060 0.000 0.994 314 G CA -0.105 45.023 45.100 0.046 0.000 0.644 314 G HN 1.242 nan 8.290 nan 0.000 0.508 315 A N 0.239 123.100 122.820 0.070 0.000 2.425 315 A HA 0.721 5.041 4.320 0.000 0.000 0.242 315 A C 0.395 178.091 177.584 0.186 0.000 1.077 315 A CA 0.506 52.567 52.037 0.039 0.000 0.781 315 A CB 0.332 19.252 19.000 -0.133 0.000 1.020 315 A HN 0.945 nan 8.150 nan 0.000 0.494 316 L N 0.934 122.230 121.223 0.120 0.000 2.309 316 L HA 0.741 5.081 4.340 0.000 0.000 0.261 316 L C 0.210 177.172 176.870 0.153 0.000 1.021 316 L CA -0.537 54.409 54.840 0.176 0.000 0.823 316 L CB 2.451 44.567 42.059 0.095 0.000 1.366 316 L HN 0.917 nan 8.230 nan 0.000 0.423 317 S N -0.807 115.009 115.700 0.194 0.000 2.550 317 S HA 0.695 5.165 4.470 0.000 0.000 0.270 317 S C -1.356 173.309 174.600 0.108 0.000 1.145 317 S CA -0.880 57.391 58.200 0.117 0.000 0.852 317 S CB 1.811 65.099 63.200 0.147 0.000 1.119 317 S HN 0.814 nan 8.310 nan 0.000 0.465 318 H N -0.981 118.012 119.070 -0.128 0.000 2.877 318 H HA 0.851 5.407 4.556 0.000 0.000 0.347 318 H C -0.260 174.826 175.328 -0.402 0.000 1.042 318 H CA -0.778 55.127 56.048 -0.238 0.000 1.276 318 H CB 1.298 30.965 29.762 -0.158 0.000 1.681 318 H HN 1.014 nan 8.280 nan 0.000 0.521 319 G N 0.900 109.224 108.800 -0.793 0.000 2.695 319 G HA2 0.783 4.743 3.960 0.000 0.000 0.290 319 G HA3 0.783 4.743 3.960 0.000 0.000 0.290 319 G C -1.655 172.413 174.900 -1.387 0.000 1.410 319 G CA -0.677 43.786 45.100 -1.062 0.000 0.844 319 G HN 1.027 nan 8.290 nan 0.000 0.478 320 A N -0.440 121.814 122.820 -0.944 0.000 2.609 320 A HA 0.938 5.258 4.320 0.000 0.000 0.291 320 A C -0.322 177.215 177.584 -0.078 0.000 1.096 320 A CA 0.075 51.806 52.037 -0.510 0.000 0.684 320 A CB 1.528 20.403 19.000 -0.209 0.000 1.282 320 A HN 2.121 nan 8.150 nan 0.000 0.412 321 S N -0.263 115.531 115.700 0.156 0.000 2.570 321 S HA 0.890 5.360 4.470 0.000 0.000 0.286 321 S C -0.576 174.031 174.600 0.012 0.000 1.099 321 S CA -0.257 58.030 58.200 0.145 0.000 0.913 321 S CB 1.678 65.008 63.200 0.217 0.000 1.085 321 S HN 2.002 nan 8.310 nan 0.000 0.480 322 S N 0.421 116.106 115.700 -0.025 0.000 2.546 322 S HA 0.582 5.052 4.470 0.000 0.000 0.272 322 S C -1.354 173.276 174.600 0.049 0.000 1.140 322 S CA -0.507 57.668 58.200 -0.041 0.000 0.920 322 S CB 0.984 64.188 63.200 0.006 0.000 1.083 322 S HN 0.698 nan 8.310 nan 0.000 0.476 323 Y N 2.380 122.665 120.300 -0.025 0.000 2.449 323 Y HA 0.253 4.803 4.550 0.000 0.000 0.254 323 Y C 2.151 178.129 175.900 0.129 0.000 1.140 323 Y CA 0.384 58.525 58.100 0.068 0.000 1.272 323 Y CB 0.369 38.931 38.460 0.170 0.000 1.114 323 Y HN 0.756 nan 8.280 nan 0.000 0.525 324 S N -1.892 113.936 115.700 0.212 0.000 2.578 324 S HA 0.190 4.660 4.470 0.000 0.000 0.231 324 S C 0.518 175.189 174.600 0.118 0.000 0.994 324 S CA -0.084 58.232 58.200 0.193 0.000 0.956 324 S CB -0.346 62.958 63.200 0.174 0.000 0.870 324 S HN 0.165 nan 8.310 nan 0.000 0.494 325 T N -0.166 114.445 114.554 0.095 0.000 2.907 325 T HA 0.611 4.961 4.350 0.000 0.000 0.292 325 T C -0.128 174.605 174.700 0.055 0.000 1.043 325 T CA -0.618 61.520 62.100 0.064 0.000 1.003 325 T CB 1.292 70.187 68.868 0.045 0.000 1.084 325 T HN 0.094 nan 8.240 nan 0.000 0.483 326 T N 1.952 116.528 114.554 0.037 0.000 2.795 326 T HA 0.214 4.564 4.350 0.000 0.000 0.314 326 T C 0.461 175.168 174.700 0.011 0.000 1.069 326 T CA -0.508 61.606 62.100 0.024 0.000 1.071 326 T CB -0.191 68.686 68.868 0.015 0.000 0.988 326 T HN 0.821 nan 8.240 nan 0.000 0.543 327 T N 3.329 117.881 114.554 -0.003 0.000 2.591 327 T HA 0.088 4.438 4.350 0.000 0.000 0.245 327 T C 0.131 174.811 174.700 -0.034 0.000 1.031 327 T CA 0.504 62.589 62.100 -0.027 0.000 1.187 327 T CB -0.585 68.259 68.868 -0.040 0.000 1.014 327 T HN 0.685 nan 8.240 nan 0.000 0.488 328 T N 2.755 117.283 114.554 -0.043 0.000 2.971 328 T HA 0.527 4.877 4.350 0.000 0.000 0.304 328 T C -0.438 174.213 174.700 -0.081 0.000 1.038 328 T CA -0.759 61.311 62.100 -0.049 0.000 1.007 328 T CB 1.834 70.689 68.868 -0.021 0.000 1.055 328 T HN 0.429 nan 8.240 nan 0.000 0.451 329 S N 2.762 118.385 115.700 -0.128 0.000 2.385 329 S HA 0.494 4.964 4.470 0.000 0.000 0.191 329 S C -0.940 173.489 174.600 -0.284 0.000 1.196 329 S CA -0.724 57.339 58.200 -0.228 0.000 1.178 329 S CB 0.166 63.194 63.200 -0.286 0.000 1.258 329 S HN 0.698 nan 8.310 nan 0.000 0.430 330 R N 3.538 123.914 120.500 -0.206 0.000 2.514 330 R HA 0.626 4.966 4.340 0.000 0.000 0.296 330 R C -1.877 174.477 176.300 0.090 0.000 1.012 330 R CA -0.430 55.590 56.100 -0.133 0.000 0.897 330 R CB 0.692 30.963 30.300 -0.049 0.000 1.184 330 R HN 0.366 nan 8.270 nan 0.000 0.440 331 F N 1.057 120.981 119.950 -0.044 0.000 2.508 331 F HA 0.544 5.071 4.527 0.000 0.000 0.325 331 F C 0.203 175.962 175.800 -0.067 0.000 1.090 331 F CA -1.143 56.819 58.000 -0.063 0.000 0.945 331 F CB 2.308 41.280 39.000 -0.046 0.000 1.156 331 F HN 0.379 nan 8.300 nan 0.000 0.463 332 S N 1.856 117.616 115.700 0.100 0.000 2.614 332 S HA 0.761 5.231 4.470 0.000 0.000 0.288 332 S C -1.767 172.814 174.600 -0.033 0.000 1.137 332 S CA -0.442 57.769 58.200 0.019 0.000 0.992 332 S CB 1.146 64.337 63.200 -0.015 0.000 1.026 332 S HN 0.319 nan 8.310 nan 0.000 0.486 333 V N 5.911 125.809 119.914 -0.027 0.000 2.349 333 V HA 0.441 4.561 4.120 0.000 0.000 0.284 333 V C -0.363 175.704 176.094 -0.046 0.000 1.014 333 V CA -0.632 61.631 62.300 -0.061 0.000 0.826 333 V CB 1.297 33.079 31.823 -0.068 0.000 1.009 333 V HN 0.879 nan 8.190 nan 0.000 0.431 334 Q N 2.754 122.524 119.800 -0.049 0.000 2.274 334 Q HA 0.645 4.985 4.340 0.000 0.000 0.256 334 Q C 0.420 176.395 176.000 -0.041 0.000 0.927 334 Q CA -0.152 55.631 55.803 -0.034 0.000 0.939 334 Q CB 2.232 30.958 28.738 -0.021 0.000 1.201 334 Q HN 0.895 nan 8.270 nan 0.000 0.426 335 G N 0.944 109.724 108.800 -0.033 0.000 2.788 335 G HA2 0.254 4.214 3.960 0.000 0.000 0.293 335 G HA3 0.254 4.214 3.960 0.000 0.000 0.293 335 G C -0.254 174.632 174.900 -0.024 0.000 1.305 335 G CA -0.700 44.379 45.100 -0.035 0.000 1.005 335 G HN 0.716 nan 8.290 nan 0.000 0.496 336 D N -1.485 118.901 120.400 -0.022 0.000 2.340 336 D HA 0.007 4.647 4.640 0.000 0.000 0.220 336 D C 1.287 177.579 176.300 -0.013 0.000 1.039 336 D CA 0.394 54.384 54.000 -0.016 0.000 0.866 336 D CB 0.650 41.441 40.800 -0.016 0.000 0.913 336 D HN 0.464 nan 8.370 nan 0.000 0.523 337 K N -0.442 119.949 120.400 -0.015 0.000 2.387 337 K HA 0.451 4.771 4.320 0.000 0.000 0.197 337 K C 0.005 176.599 176.600 -0.010 0.000 1.127 337 K CA 0.366 56.645 56.287 -0.013 0.000 0.950 337 K CB 0.784 33.274 32.500 -0.017 0.000 1.017 337 K HN 0.104 nan 8.250 nan 0.000 0.519 338 A N 0.018 122.832 122.820 -0.011 0.000 2.581 338 A HA 0.587 4.907 4.320 0.000 0.000 0.290 338 A C -1.732 175.848 177.584 -0.007 0.000 1.119 338 A CA -0.695 51.339 52.037 -0.005 0.000 0.670 338 A CB 1.779 20.774 19.000 -0.007 0.000 1.280 338 A HN -0.089 nan 8.150 nan 0.000 0.425 339 V N 0.758 120.672 119.914 -0.000 0.000 2.588 339 V HA 0.574 4.694 4.120 0.000 0.000 0.304 339 V C -0.889 175.206 176.094 0.003 0.000 1.042 339 V CA -0.454 61.844 62.300 -0.002 0.000 0.877 339 V CB 1.423 33.247 31.823 0.001 0.000 0.996 339 V HN 0.936 nan 8.190 nan 0.000 0.425 340 L N 5.753 126.976 121.223 0.001 0.000 2.282 340 L HA 0.619 4.960 4.340 0.000 0.000 0.288 340 L C -0.875 176.008 176.870 0.022 0.000 1.033 340 L CA 0.102 54.949 54.840 0.013 0.000 0.807 340 L CB 1.113 43.180 42.059 0.014 0.000 1.209 340 L HN 0.648 nan 8.230 nan 0.000 0.423 341 L N 6.699 127.936 121.223 0.023 0.000 2.319 341 L HA 0.501 4.841 4.340 0.000 0.000 0.281 341 L C -1.108 175.775 176.870 0.023 0.000 1.005 341 L CA -0.455 54.399 54.840 0.024 0.000 0.828 341 L CB 1.493 43.559 42.059 0.012 0.000 1.227 341 L HN 0.791 nan 8.230 nan 0.000 0.415 342 M N 5.133 124.752 119.600 0.033 0.000 2.066 342 M HA 0.330 4.810 4.480 0.000 0.000 0.340 342 M C -1.277 174.977 176.300 -0.077 0.000 1.053 342 M CA -0.193 55.104 55.300 -0.005 0.000 0.983 342 M CB 1.185 33.806 32.600 0.036 0.000 1.520 342 M HN 0.336 nan 8.290 nan 0.000 0.428 343 D N 5.089 125.446 120.400 -0.071 0.000 2.369 343 D HA 0.345 4.985 4.640 0.000 0.000 0.212 343 D C -2.843 173.421 176.300 -0.061 0.000 1.326 343 D CA -1.014 52.934 54.000 -0.087 0.000 0.933 343 D CB 1.991 42.756 40.800 -0.058 0.000 1.516 343 D HN 0.132 nan 8.370 nan 0.000 0.557 344 P HA 0.307 nan 4.420 nan 0.000 0.268 344 P C -0.177 177.023 177.300 -0.166 0.000 1.205 344 P CA -0.182 62.845 63.100 -0.121 0.000 0.771 344 P CB 1.361 33.007 31.700 -0.090 0.000 0.858 345 A N 2.382 125.019 122.820 -0.305 0.000 1.901 345 A HA 0.049 4.369 4.320 0.000 0.000 0.210 345 A C 1.292 178.681 177.584 -0.326 0.000 1.208 345 A CA 1.555 53.331 52.037 -0.434 0.000 0.644 345 A CB -0.819 17.535 19.000 -1.078 0.000 0.863 345 A HN 0.537 nan 8.150 nan 0.000 0.454 346 T N -2.345 111.994 114.554 -0.358 0.000 3.355 346 T HA 0.499 4.849 4.350 0.000 0.000 0.276 346 T C 0.621 175.197 174.700 -0.208 0.000 1.003 346 T CA 0.301 62.281 62.100 -0.201 0.000 0.943 346 T CB -0.051 68.690 68.868 -0.212 0.000 1.158 346 T HN 0.489 nan 8.240 nan 0.000 0.513 347 G N 0.170 108.869 108.800 -0.168 0.000 2.636 347 G HA2 0.362 4.322 3.960 0.000 0.000 0.246 347 G HA3 0.362 4.322 3.960 0.000 0.000 0.246 347 G C 0.265 175.141 174.900 -0.040 0.000 1.216 347 G CA -0.480 44.525 45.100 -0.158 0.000 0.854 347 G HN 0.236 nan 8.290 nan 0.000 0.572 348 Y N -0.304 119.864 120.300 -0.220 0.000 2.293 348 Y HA 0.074 4.625 4.550 0.000 0.000 0.291 348 Y C 0.615 176.198 175.900 -0.527 0.000 1.137 348 Y CA 0.272 58.157 58.100 -0.358 0.000 1.202 348 Y CB -0.474 37.586 38.460 -0.667 0.000 0.990 348 Y HN 0.454 nan 8.280 nan 0.000 0.537 349 Y N -2.818 117.649 120.300 0.279 0.000 2.715 349 Y HA 0.373 4.924 4.550 0.000 0.000 0.331 349 Y C 0.480 176.429 175.900 0.081 0.000 1.197 349 Y CA -2.322 55.879 58.100 0.168 0.000 1.079 349 Y CB 0.214 38.773 38.460 0.165 0.000 1.298 349 Y HN -0.339 nan 8.280 nan 0.000 0.477 350 Q N -0.086 119.859 119.800 0.242 0.000 2.457 350 Q HA -0.223 4.117 4.340 0.000 0.000 0.283 350 Q C -0.943 175.093 176.000 0.060 0.000 1.234 350 Q CA 0.463 56.339 55.803 0.122 0.000 0.877 350 Q CB -1.636 27.169 28.738 0.112 0.000 1.250 350 Q HN 0.716 nan 8.270 nan 0.000 0.481 351 N N 0.592 119.321 118.700 0.048 0.000 2.453 351 N HA 0.392 5.132 4.740 0.000 0.000 0.253 351 N C -0.012 175.502 175.510 0.008 0.000 1.252 351 N CA -0.023 53.032 53.050 0.007 0.000 0.917 351 N CB 0.589 39.079 38.487 0.004 0.000 1.117 351 N HN 0.283 nan 8.380 nan 0.000 0.442 352 L N 1.991 123.209 121.223 -0.008 0.000 2.505 352 L HA 0.568 4.908 4.340 0.000 0.000 0.266 352 L C -1.086 175.782 176.870 -0.003 0.000 0.954 352 L CA -0.637 54.202 54.840 -0.001 0.000 0.852 352 L CB 1.276 43.333 42.059 -0.003 0.000 1.282 352 L HN 0.554 nan 8.230 nan 0.000 0.403 353 I N 0.842 121.417 120.570 0.008 0.000 2.740 353 I HA 0.909 5.079 4.170 0.000 0.000 0.303 353 I C -0.838 175.289 176.117 0.015 0.000 1.044 353 I CA -0.540 60.768 61.300 0.015 0.000 1.064 353 I CB 2.285 40.301 38.000 0.027 0.000 1.249 353 I HN 0.628 nan 8.210 nan 0.000 0.433 354 S N 3.596 119.306 115.700 0.017 0.000 2.572 354 S HA 0.606 5.076 4.470 0.000 0.000 0.274 354 S C -1.170 173.441 174.600 0.019 0.000 1.150 354 S CA -0.469 57.742 58.200 0.018 0.000 0.944 354 S CB 1.790 65.000 63.200 0.016 0.000 1.071 354 S HN 0.549 nan 8.310 nan 0.000 0.479 355 V N 5.748 125.674 119.914 0.020 0.000 2.350 355 V HA 0.461 4.581 4.120 0.000 0.000 0.276 355 V C -0.230 175.880 176.094 0.027 0.000 1.028 355 V CA -0.369 61.941 62.300 0.017 0.000 0.860 355 V CB 1.189 33.017 31.823 0.009 0.000 0.990 355 V HN 0.863 nan 8.190 nan 0.000 0.453 356 Q N 3.170 122.986 119.800 0.027 0.000 2.337 356 Q HA 0.763 5.103 4.340 0.000 0.000 0.266 356 Q C -0.338 175.688 176.000 0.043 0.000 1.023 356 Q CA -0.686 55.141 55.803 0.040 0.000 0.829 356 Q CB 2.588 31.344 28.738 0.030 0.000 1.306 356 Q HN 0.872 nan 8.270 nan 0.000 0.449 357 T N -1.888 112.711 114.554 0.075 0.000 2.883 357 T HA 0.509 4.859 4.350 0.000 0.000 0.301 357 T C -2.839 171.925 174.700 0.107 0.000 1.158 357 T CA -2.458 59.691 62.100 0.081 0.000 1.007 357 T CB 1.301 70.218 68.868 0.082 0.000 1.186 357 T HN 0.166 nan 8.240 nan 0.000 0.499 358 P HA 0.278 nan 4.420 nan 0.000 0.256 358 P C 1.135 178.456 177.300 0.035 0.000 1.173 358 P CA 1.618 64.747 63.100 0.047 0.000 0.768 358 P CB -0.180 31.542 31.700 0.037 0.000 0.758 359 G N 1.881 110.639 108.800 -0.069 0.000 2.176 359 G HA2 -0.201 3.759 3.960 0.000 0.000 0.253 359 G HA3 -0.201 3.759 3.960 0.000 0.000 0.253 359 G C -0.095 174.469 174.900 -0.560 0.000 0.979 359 G CA -0.183 44.749 45.100 -0.279 0.000 0.641 359 G HN 0.681 nan 8.290 nan 0.000 0.530 360 H N -0.759 118.311 119.070 -0.000 0.000 2.961 360 H HA 0.748 5.304 4.556 0.000 0.000 0.371 360 H C -0.097 175.231 175.328 0.000 0.000 1.190 360 H CA -0.005 56.043 56.048 0.000 0.000 1.138 360 H CB 2.176 31.938 29.762 0.001 0.000 1.816 360 H HN 0.893 nan 8.280 nan 0.000 0.551 361 A N 2.361 125.256 122.820 0.126 0.000 2.684 361 A HA 0.309 4.629 4.320 0.000 0.000 0.289 361 A C -1.239 176.383 177.584 0.062 0.000 1.139 361 A CA -0.913 51.165 52.037 0.069 0.000 0.793 361 A CB 0.138 19.160 19.000 0.036 0.000 1.334 361 A HN 0.639 nan 8.150 nan 0.000 0.408 362 N N 2.618 121.351 118.700 0.054 0.000 2.469 362 N HA 0.215 4.955 4.740 0.000 0.000 0.239 362 N C -0.423 175.102 175.510 0.026 0.000 1.053 362 N CA 0.106 53.178 53.050 0.038 0.000 0.937 362 N CB 1.090 39.592 38.487 0.024 0.000 1.163 362 N HN 0.727 nan 8.380 nan 0.000 0.509 363 Q N 0.616 120.431 119.800 0.024 0.000 2.259 363 Q HA 0.492 4.832 4.340 0.000 0.000 0.246 363 Q C -0.417 175.593 176.000 0.018 0.000 0.920 363 Q CA -0.243 55.571 55.803 0.019 0.000 0.895 363 Q CB 1.326 30.073 28.738 0.016 0.000 1.220 363 Q HN 0.342 nan 8.270 nan 0.000 0.439 364 S N 2.878 118.588 115.700 0.017 0.000 2.536 364 S HA 0.775 5.246 4.470 0.000 0.000 0.287 364 S C -0.723 173.887 174.600 0.017 0.000 1.101 364 S CA -0.806 57.404 58.200 0.017 0.000 0.950 364 S CB 1.435 64.645 63.200 0.018 0.000 1.056 364 S HN 0.620 nan 8.310 nan 0.000 0.481 365 M N 0.479 120.089 119.600 0.017 0.000 2.880 365 M HA 0.582 5.062 4.480 0.000 0.000 0.269 365 M C -1.767 174.545 176.300 0.020 0.000 1.248 365 M CA -0.913 54.398 55.300 0.018 0.000 0.821 365 M CB 0.571 33.179 32.600 0.013 0.000 1.650 365 M HN 0.394 nan 8.290 nan 0.000 0.479 366 M N 1.968 121.583 119.600 0.025 0.000 2.249 366 M HA 0.360 4.840 4.480 0.000 0.000 0.340 366 M C -2.085 174.222 176.300 0.012 0.000 1.166 366 M CA -1.179 54.137 55.300 0.026 0.000 1.115 366 M CB -1.056 31.566 32.600 0.037 0.000 1.606 366 M HN 0.446 nan 8.290 nan 0.000 0.448 367 P HA 0.062 nan 4.420 nan 0.000 0.271 367 P C 0.018 177.294 177.300 -0.040 0.000 1.244 367 P CA 0.008 63.113 63.100 0.009 0.000 0.793 367 P CB 0.394 32.121 31.700 0.045 0.000 0.984 368 Q N -0.708 119.026 119.800 -0.110 0.000 2.402 368 Q HA 0.167 4.507 4.340 0.000 0.000 0.206 368 Q C 0.637 176.346 176.000 -0.484 0.000 0.919 368 Q CA 1.303 56.911 55.803 -0.325 0.000 0.923 368 Q CB -0.149 28.293 28.738 -0.493 0.000 1.048 368 Q HN 0.396 nan 8.270 nan 0.000 0.515 369 F N -0.105 119.860 119.950 0.025 0.000 2.640 369 F HA 0.342 4.869 4.527 0.000 0.000 0.285 369 F C 0.798 176.616 175.800 0.030 0.000 1.031 369 F CA -0.857 57.159 58.000 0.026 0.000 1.240 369 F CB 0.524 39.540 39.000 0.026 0.000 1.011 369 F HN -0.080 nan 8.300 nan 0.000 0.656 370 I N -1.111 119.581 120.570 0.203 0.000 2.676 370 I HA 0.475 4.645 4.170 0.000 0.000 0.309 370 I C -0.296 175.872 176.117 0.085 0.000 0.990 370 I CA -0.813 60.565 61.300 0.129 0.000 1.168 370 I CB 2.042 40.107 38.000 0.108 0.000 1.343 370 I HN 0.019 nan 8.210 nan 0.000 0.482 371 M N 4.782 124.425 119.600 0.072 0.000 1.986 371 M HA 0.366 4.846 4.480 0.000 0.000 0.247 371 M C -2.285 174.045 176.300 0.051 0.000 0.851 371 M CA -1.647 53.688 55.300 0.059 0.000 0.785 371 M CB 1.208 33.844 32.600 0.061 0.000 1.554 371 M HN 0.388 nan 8.290 nan 0.000 0.361 372 P HA -0.047 nan 4.420 nan 0.000 0.218 372 P C -0.275 177.047 177.300 0.036 0.000 1.146 372 P CA 0.863 63.985 63.100 0.037 0.000 0.813 372 P CB 0.261 31.981 31.700 0.033 0.000 0.778 373 A N -1.513 121.333 122.820 0.042 0.000 2.539 373 A HA 0.412 4.732 4.320 0.000 0.000 0.296 373 A C -0.757 176.857 177.584 0.050 0.000 1.073 373 A CA -0.670 51.394 52.037 0.045 0.000 0.700 373 A CB 0.630 19.656 19.000 0.043 0.000 1.296 373 A HN -0.088 nan 8.150 nan 0.000 0.405 374 N N 0.306 119.037 118.700 0.052 0.000 2.482 374 N HA 0.178 4.918 4.740 0.000 0.000 0.260 374 N C 0.244 175.788 175.510 0.056 0.000 1.236 374 N CA -0.195 52.887 53.050 0.054 0.000 0.938 374 N CB 0.427 38.942 38.487 0.047 0.000 1.128 374 N HN 0.836 nan 8.380 nan 0.000 0.448 375 N N 0.623 119.366 118.700 0.072 0.000 2.374 375 N HA -0.137 4.603 4.740 0.000 0.000 0.241 375 N C 1.072 176.580 175.510 -0.003 0.000 1.262 375 N CA -0.009 53.082 53.050 0.069 0.000 0.880 375 N CB 0.435 39.026 38.487 0.172 0.000 1.105 375 N HN 0.605 nan 8.380 nan 0.000 0.438 376 Q N 0.158 119.876 119.800 -0.137 0.000 2.112 376 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 376 Q C 0.927 176.791 176.000 -0.228 0.000 0.987 376 Q CA 1.589 57.268 55.803 -0.208 0.000 0.858 376 Q CB -0.619 27.901 28.738 -0.365 0.000 0.905 376 Q HN 0.688 nan 8.270 nan 0.000 0.420 377 F N 1.964 121.920 119.950 0.011 0.000 2.084 377 F HA -0.106 4.421 4.527 0.000 0.000 0.296 377 F C 2.719 178.430 175.800 -0.149 0.000 1.111 377 F CA 1.327 59.283 58.000 -0.073 0.000 1.224 377 F CB -0.779 38.149 39.000 -0.120 0.000 0.991 377 F HN 0.001 nan 8.300 nan 0.000 0.471 378 S N 0.224 115.965 115.700 0.069 0.000 2.368 378 S HA -0.154 4.316 4.470 0.000 0.000 0.225 378 S C 2.356 176.915 174.600 -0.069 0.000 1.030 378 S CA 1.028 59.202 58.200 -0.044 0.000 0.999 378 S CB -0.836 62.371 63.200 0.012 0.000 0.844 378 S HN 0.362 nan 8.310 nan 0.000 0.459 379 A N 1.317 124.116 122.820 -0.036 0.000 1.933 379 A HA -0.197 4.123 4.320 0.000 0.000 0.218 379 A C 2.125 179.591 177.584 -0.198 0.000 1.175 379 A CA 1.678 53.691 52.037 -0.041 0.000 0.628 379 A CB -0.702 18.324 19.000 0.043 0.000 0.814 379 A HN 0.548 nan 8.150 nan 0.000 0.444 380 Q N -0.370 119.261 119.800 -0.283 0.000 2.050 380 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 380 Q C 2.061 177.846 176.000 -0.359 0.000 0.980 380 Q CA 1.619 57.097 55.803 -0.542 0.000 0.840 380 Q CB -0.236 28.346 28.738 -0.260 0.000 0.898 380 Q HN 0.702 nan 8.270 nan 0.000 0.424 381 L N 0.723 121.783 121.223 -0.273 0.000 2.017 381 L HA -0.227 4.113 4.340 0.000 0.000 0.208 381 L C 2.101 178.934 176.870 -0.062 0.000 1.073 381 L CA 1.315 55.991 54.840 -0.273 0.000 0.745 381 L CB -0.490 41.250 42.059 -0.532 0.000 0.894 381 L HN 0.230 nan 8.230 nan 0.000 0.432 382 D N -1.504 118.861 120.400 -0.058 0.000 2.219 382 D HA -0.192 4.448 4.640 0.000 0.000 0.205 382 D C 2.006 178.262 176.300 -0.075 0.000 0.970 382 D CA 0.832 54.838 54.000 0.009 0.000 0.851 382 D CB -0.209 40.635 40.800 0.073 0.000 0.943 382 D HN 0.390 nan 8.370 nan 0.000 0.488 383 H N 0.618 119.558 119.070 -0.217 0.000 2.387 383 H HA -0.124 4.433 4.556 0.000 0.000 0.299 383 H C 2.139 177.325 175.328 -0.237 0.000 1.099 383 H CA 0.862 56.767 56.048 -0.238 0.000 1.315 383 H CB 0.018 29.516 29.762 -0.439 0.000 1.380 383 H HN 0.105 nan 8.280 nan 0.000 0.513 384 L N 1.036 122.146 121.223 -0.189 0.000 2.027 384 L HA -0.016 4.324 4.340 0.000 0.000 0.206 384 L C 2.749 179.214 176.870 -0.674 0.000 1.074 384 L CA 1.998 56.669 54.840 -0.283 0.000 0.745 384 L CB -1.226 40.788 42.059 -0.074 0.000 0.898 384 L HN 0.261 nan 8.230 nan 0.000 0.433 385 A N -0.350 121.954 122.820 -0.860 0.000 1.859 385 A HA -0.304 4.016 4.320 0.000 0.000 0.217 385 A C 2.169 179.321 177.584 -0.719 0.000 1.198 385 A CA 2.235 53.491 52.037 -1.302 0.000 0.629 385 A CB -0.948 17.705 19.000 -0.578 0.000 0.830 385 A HN 0.619 nan 8.150 nan 0.000 0.446 386 E N -0.499 119.420 120.200 -0.468 0.000 2.085 386 E HA -0.142 4.208 4.350 0.000 0.000 0.194 386 E C 2.292 178.671 176.600 -0.368 0.000 0.994 386 E CA 1.054 57.224 56.400 -0.384 0.000 0.801 386 E CB -0.328 29.200 29.700 -0.287 0.000 0.743 386 E HN 0.639 nan 8.360 nan 0.000 0.453 387 A N 0.752 123.312 122.820 -0.433 0.000 1.933 387 A HA -0.152 4.168 4.320 0.000 0.000 0.218 387 A C 2.472 179.885 177.584 -0.285 0.000 1.175 387 A CA 1.221 53.047 52.037 -0.351 0.000 0.628 387 A CB -0.543 18.240 19.000 -0.361 0.000 0.814 387 A HN 0.122 nan 8.150 nan 0.000 0.444 388 V N 0.149 119.841 119.914 -0.370 0.000 2.283 388 V HA -0.232 3.888 4.120 0.000 0.000 0.243 388 V C 2.427 178.425 176.094 -0.161 0.000 1.039 388 V CA 1.915 64.043 62.300 -0.287 0.000 1.016 388 V CB -0.664 30.941 31.823 -0.363 0.000 0.650 388 V HN 0.571 nan 8.190 nan 0.000 0.449 389 I N 0.902 121.355 120.570 -0.194 0.000 2.163 389 I HA -0.249 3.921 4.170 0.000 0.000 0.243 389 I C 1.811 177.861 176.117 -0.110 0.000 1.085 389 I CA 1.629 62.852 61.300 -0.128 0.000 1.347 389 I CB -0.437 37.455 38.000 -0.180 0.000 1.044 389 I HN 0.387 nan 8.210 nan 0.000 0.408 390 N N 1.171 119.786 118.700 -0.141 0.000 2.322 390 N HA -0.053 4.687 4.740 0.000 0.000 0.194 390 N C 0.033 175.493 175.510 -0.083 0.000 1.126 390 N CA 0.207 53.193 53.050 -0.106 0.000 0.845 390 N CB -0.331 38.085 38.487 -0.118 0.000 0.976 390 N HN 0.298 nan 8.380 nan 0.000 0.475 391 N N 1.266 119.916 118.700 -0.083 0.000 2.681 391 N HA -0.181 4.559 4.740 0.000 0.000 0.259 391 N C -1.399 174.074 175.510 -0.061 0.000 1.066 391 N CA 0.715 53.730 53.050 -0.058 0.000 0.717 391 N CB -0.633 37.834 38.487 -0.033 0.000 0.885 391 N HN 0.035 nan 8.380 nan 0.000 0.547 392 K N 0.582 120.930 120.400 -0.086 0.000 2.435 392 K HA 0.619 4.939 4.320 0.000 0.000 0.251 392 K C -2.599 173.960 176.600 -0.069 0.000 0.954 392 K CA -1.636 54.606 56.287 -0.075 0.000 0.820 392 K CB 1.667 34.109 32.500 -0.096 0.000 1.292 392 K HN 0.118 nan 8.250 nan 0.000 0.436 393 P HA 0.151 nan 4.420 nan 0.000 0.276 393 P C -0.125 177.195 177.300 0.034 0.000 1.244 393 P CA -0.542 62.560 63.100 0.003 0.000 0.801 393 P CB 0.748 32.458 31.700 0.015 0.000 1.006 394 V N -0.059 119.915 119.914 0.101 0.000 2.785 394 V HA 0.361 4.481 4.120 0.000 0.000 0.300 394 V C 1.929 178.226 176.094 0.338 0.000 1.062 394 V CA -0.594 61.878 62.300 0.287 0.000 1.029 394 V CB 0.887 32.877 31.823 0.278 0.000 1.024 394 V HN 0.584 nan 8.190 nan 0.000 0.477 395 R N 1.465 122.272 120.500 0.511 0.000 2.148 395 R HA 0.009 4.349 4.340 0.000 0.000 0.227 395 R C 0.765 177.173 176.300 0.180 0.000 1.103 395 R CA 1.386 57.603 56.100 0.196 0.000 0.983 395 R CB 0.045 30.354 30.300 0.015 0.000 0.874 395 R HN 0.818 nan 8.270 nan 0.000 0.451 396 S N 2.594 118.478 115.700 0.307 0.000 2.222 396 S HA 0.304 4.774 4.470 0.000 0.000 0.173 396 S C -2.467 172.308 174.600 0.291 0.000 1.466 396 S CA -1.276 57.133 58.200 0.350 0.000 1.184 396 S CB 1.541 65.019 63.200 0.463 0.000 1.168 396 S HN 0.272 nan 8.310 nan 0.000 0.475 397 P HA 0.150 nan 4.420 nan 0.000 0.274 397 P C 1.193 178.616 177.300 0.205 0.000 1.260 397 P CA -0.154 63.062 63.100 0.195 0.000 0.793 397 P CB 0.554 32.344 31.700 0.151 0.000 1.048 398 G N 0.630 109.537 108.800 0.178 0.000 2.432 398 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 398 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 398 G C 1.232 176.225 174.900 0.156 0.000 1.135 398 G CA 0.637 45.839 45.100 0.169 0.000 0.767 398 G HN 0.455 nan 8.290 nan 0.000 0.550 399 E N 0.155 120.453 120.200 0.162 0.000 2.153 399 E HA -0.037 4.313 4.350 0.000 0.000 0.194 399 E C 2.225 178.947 176.600 0.202 0.000 0.988 399 E CA 1.164 57.680 56.400 0.194 0.000 0.811 399 E CB -0.071 29.779 29.700 0.250 0.000 0.746 399 E HN 0.561 nan 8.360 nan 0.000 0.466 400 E N 0.072 120.406 120.200 0.224 0.000 2.046 400 E HA -0.069 4.281 4.350 0.000 0.000 0.190 400 E C 2.111 178.783 176.600 0.119 0.000 0.982 400 E CA 1.548 58.052 56.400 0.174 0.000 0.800 400 E CB -0.740 29.081 29.700 0.202 0.000 0.756 400 E HN 0.194 nan 8.360 nan 0.000 0.449 401 G N 0.793 109.745 108.800 0.252 0.000 2.418 401 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 401 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 401 G C 1.698 176.677 174.900 0.131 0.000 1.158 401 G CA 1.047 46.327 45.100 0.300 0.000 0.771 401 G HN 0.390 nan 8.290 nan 0.000 0.545 402 M N -0.020 119.620 119.600 0.067 0.000 2.229 402 M HA -0.053 4.427 4.480 0.000 0.000 0.264 402 M C 2.578 178.828 176.300 -0.083 0.000 1.063 402 M CA 2.032 57.331 55.300 -0.002 0.000 1.114 402 M CB -0.048 32.551 32.600 -0.002 0.000 1.387 402 M HN 0.320 nan 8.290 nan 0.000 0.420 403 Q N 0.909 120.599 119.800 -0.182 0.000 2.096 403 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 403 Q C 1.346 177.281 176.000 -0.108 0.000 0.982 403 Q CA 2.474 58.094 55.803 -0.305 0.000 0.850 403 Q CB -0.384 27.829 28.738 -0.876 0.000 0.901 403 Q HN 0.526 nan 8.270 nan 0.000 0.422 404 D N -0.840 119.520 120.400 -0.067 0.000 2.117 404 D HA -0.118 4.522 4.640 0.000 0.000 0.197 404 D C 1.912 178.189 176.300 -0.039 0.000 0.987 404 D CA 1.392 55.374 54.000 -0.031 0.000 0.829 404 D CB -0.159 40.669 40.800 0.048 0.000 0.961 404 D HN 0.187 nan 8.370 nan 0.000 0.460 405 V N 1.175 121.080 119.914 -0.016 0.000 2.332 405 V HA -0.218 3.902 4.120 0.000 0.000 0.248 405 V C 2.567 178.636 176.094 -0.042 0.000 1.055 405 V CA 1.433 63.718 62.300 -0.025 0.000 1.038 405 V CB -0.299 31.523 31.823 -0.001 0.000 0.651 405 V HN 0.162 nan 8.190 nan 0.000 0.450 406 R N -0.542 119.926 120.500 -0.053 0.000 2.081 406 R HA -0.072 4.268 4.340 0.000 0.000 0.235 406 R C 2.289 178.659 176.300 0.116 0.000 1.131 406 R CA 1.375 57.434 56.100 -0.069 0.000 0.960 406 R CB -0.455 29.682 30.300 -0.273 0.000 0.856 406 R HN 0.439 nan 8.270 nan 0.000 0.436 407 L N 0.342 121.655 121.223 0.149 0.000 2.093 407 L HA -0.153 4.187 4.340 0.000 0.000 0.208 407 L C 2.405 179.212 176.870 -0.105 0.000 1.085 407 L CA 1.076 55.967 54.840 0.084 0.000 0.755 407 L CB -0.310 41.733 42.059 -0.026 0.000 0.904 407 L HN 0.183 nan 8.230 nan 0.000 0.435 408 I N -0.454 120.003 120.570 -0.188 0.000 2.315 408 I HA -0.310 3.860 4.170 0.000 0.000 0.248 408 I C 2.685 178.599 176.117 -0.338 0.000 1.117 408 I CA 1.217 62.285 61.300 -0.387 0.000 1.404 408 I CB -0.227 37.551 38.000 -0.370 0.000 1.071 408 I HN 0.411 nan 8.210 nan 0.000 0.419 409 Q N 1.234 120.976 119.800 -0.097 0.000 2.119 409 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 409 Q C 2.290 178.320 176.000 0.050 0.000 0.972 409 Q CA 1.713 57.537 55.803 0.034 0.000 0.847 409 Q CB -0.027 28.734 28.738 0.039 0.000 0.903 409 Q HN 0.519 nan 8.270 nan 0.000 0.433 410 A N 0.952 123.801 122.820 0.048 0.000 1.930 410 A HA -0.133 4.187 4.320 0.000 0.000 0.217 410 A C 1.948 179.540 177.584 0.014 0.000 1.175 410 A CA 1.065 53.150 52.037 0.079 0.000 0.627 410 A CB -0.443 18.645 19.000 0.147 0.000 0.815 410 A HN 0.445 nan 8.150 nan 0.000 0.443 411 I N -1.218 119.296 120.570 -0.093 0.000 2.179 411 I HA -0.209 3.961 4.170 0.000 0.000 0.242 411 I C 2.376 178.494 176.117 0.002 0.000 1.088 411 I CA 1.394 62.624 61.300 -0.116 0.000 1.357 411 I CB -1.704 36.092 38.000 -0.340 0.000 1.051 411 I HN 0.361 nan 8.210 nan 0.000 0.409 412 Y N 1.209 121.497 120.300 -0.020 0.000 2.224 412 Y HA -0.181 4.369 4.550 0.000 0.000 0.289 412 Y C 2.697 178.604 175.900 0.013 0.000 1.146 412 Y CA 0.857 58.952 58.100 -0.009 0.000 1.182 412 Y CB -0.733 37.716 38.460 -0.019 0.000 0.983 412 Y HN 0.200 nan 8.280 nan 0.000 0.524 413 E N 0.046 120.353 120.200 0.179 0.000 2.051 413 E HA -0.166 4.184 4.350 0.000 0.000 0.192 413 E C 2.426 179.086 176.600 0.100 0.000 0.991 413 E CA 1.106 57.576 56.400 0.117 0.000 0.799 413 E CB -0.322 29.434 29.700 0.095 0.000 0.748 413 E HN 0.361 nan 8.360 nan 0.000 0.449 414 A N 1.085 123.961 122.820 0.094 0.000 1.908 414 A HA -0.136 4.184 4.320 0.000 0.000 0.218 414 A C 2.399 180.051 177.584 0.114 0.000 1.181 414 A CA 2.358 54.449 52.037 0.088 0.000 0.627 414 A CB -0.640 18.405 19.000 0.076 0.000 0.818 414 A HN 0.301 nan 8.150 nan 0.000 0.445 415 A N -0.591 122.312 122.820 0.139 0.000 1.930 415 A HA -0.095 4.225 4.320 0.000 0.000 0.217 415 A C 2.225 179.887 177.584 0.130 0.000 1.175 415 A CA 1.613 53.744 52.037 0.156 0.000 0.627 415 A CB -0.435 18.658 19.000 0.154 0.000 0.815 415 A HN 0.567 nan 8.150 nan 0.000 0.443 416 R N -0.209 120.355 120.500 0.107 0.000 2.066 416 R HA -0.124 4.216 4.340 0.000 0.000 0.232 416 R C 2.255 178.601 176.300 0.078 0.000 1.131 416 R CA 2.223 58.369 56.100 0.077 0.000 0.955 416 R CB -0.433 29.904 30.300 0.062 0.000 0.851 416 R HN 0.611 nan 8.270 nan 0.000 0.432 417 T N -3.730 110.870 114.554 0.077 0.000 3.054 417 T HA 0.173 4.523 4.350 0.000 0.000 0.259 417 T C 1.340 176.083 174.700 0.071 0.000 1.092 417 T CA 0.548 62.687 62.100 0.066 0.000 1.121 417 T CB 0.367 69.268 68.868 0.055 0.000 0.912 417 T HN 0.456 nan 8.240 nan 0.000 0.489 418 G N 1.609 110.463 108.800 0.091 0.000 2.153 418 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 418 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 418 G C 0.052 174.988 174.900 0.060 0.000 0.994 418 G CA 0.158 45.312 45.100 0.090 0.000 0.698 418 G HN 0.732 nan 8.290 nan 0.000 0.521 419 R N -0.354 120.179 120.500 0.056 0.000 2.892 419 R HA 0.577 4.917 4.340 0.000 0.000 0.265 419 R C -2.794 173.529 176.300 0.037 0.000 1.025 419 R CA -2.171 53.952 56.100 0.039 0.000 0.982 419 R CB 1.485 31.805 30.300 0.033 0.000 1.185 419 R HN 0.028 nan 8.270 nan 0.000 0.484 420 P HA 0.110 nan 4.420 nan 0.000 0.275 420 P C -1.028 176.278 177.300 0.010 0.000 1.228 420 P CA -0.298 62.808 63.100 0.010 0.000 0.786 420 P CB 0.734 32.432 31.700 -0.004 0.000 0.927 421 V N 3.239 123.153 119.914 0.000 0.000 2.487 421 V HA 0.278 4.398 4.120 0.000 0.000 0.298 421 V C 0.219 176.291 176.094 -0.036 0.000 1.028 421 V CA -0.806 61.499 62.300 0.008 0.000 0.860 421 V CB 1.531 33.374 31.823 0.033 0.000 0.991 421 V HN 0.553 nan 8.190 nan 0.000 0.427 422 N N 2.979 121.665 118.700 -0.024 0.000 2.470 422 N HA 0.105 4.845 4.740 0.000 0.000 0.268 422 N C 0.685 176.110 175.510 -0.142 0.000 1.136 422 N CA 0.465 53.470 53.050 -0.076 0.000 0.961 422 N CB 1.722 40.193 38.487 -0.026 0.000 1.067 422 N HN 0.868 nan 8.380 nan 0.000 0.468 423 T N -0.953 113.363 114.554 -0.397 0.000 3.200 423 T HA 0.067 4.417 4.350 0.000 0.000 0.284 423 T C 0.219 174.251 174.700 -1.114 0.000 1.009 423 T CA -0.499 60.976 62.100 -1.043 0.000 0.907 423 T CB 0.006 68.208 68.868 -1.109 0.000 1.120 423 T HN 0.257 nan 8.240 nan 0.000 0.534 424 D N 2.303 122.414 120.400 -0.482 0.000 2.767 424 D HA 0.116 4.756 4.640 0.000 0.000 0.231 424 D C 0.065 176.306 176.300 -0.098 0.000 1.105 424 D CA -0.730 53.094 54.000 -0.293 0.000 1.024 424 D CB -0.494 40.219 40.800 -0.145 0.000 1.123 424 D HN 0.749 nan 8.370 nan 0.000 0.470 425 W N 0.751 122.067 121.300 0.026 0.000 3.223 425 W HA 0.449 5.109 4.660 0.000 0.000 0.389 425 W C 1.104 177.659 176.519 0.061 0.000 1.118 425 W CA -0.784 56.584 57.345 0.037 0.000 1.902 425 W CB -0.797 28.682 29.460 0.032 0.000 1.094 425 W HN 0.189 nan 8.180 nan 0.000 0.666 426 G N 0.953 109.900 108.800 0.244 0.000 2.221 426 G HA2 -0.396 3.564 3.960 0.000 0.000 0.265 426 G HA3 -0.396 3.564 3.960 0.000 0.000 0.265 426 G C -0.159 174.904 174.900 0.271 0.000 1.041 426 G CA 0.138 45.362 45.100 0.206 0.000 0.807 426 G HN 0.595 nan 8.290 nan 0.000 0.502 427 Y N 0.144 120.608 120.300 0.273 0.000 2.497 427 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 427 Y C 0.235 176.213 175.900 0.130 0.000 1.199 427 Y CA -0.227 58.014 58.100 0.235 0.000 1.425 427 Y CB 1.035 39.688 38.460 0.322 0.000 1.291 427 Y HN 0.242 nan 8.280 nan 0.000 0.562 428 V N 7.659 127.153 119.914 -0.700 0.000 2.444 428 V HA 0.323 4.443 4.120 0.000 0.000 0.294 428 V C -0.490 175.046 176.094 -0.930 0.000 1.022 428 V CA -1.087 60.863 62.300 -0.583 0.000 0.850 428 V CB 1.278 32.939 31.823 -0.269 0.000 0.992 428 V HN 0.625 nan 8.190 nan 0.000 0.426 429 R N 4.451 124.529 120.500 -0.703 0.000 2.351 429 R HA 0.201 4.541 4.340 0.000 0.000 0.321 429 R C 0.181 176.250 176.300 -0.385 0.000 1.182 429 R CA -0.048 55.697 56.100 -0.591 0.000 1.011 429 R CB -0.150 29.650 30.300 -0.834 0.000 1.048 429 R HN 0.595 nan 8.270 nan 0.000 0.490 430 Q N 2.634 122.271 119.800 -0.273 0.000 2.271 430 Q HA 0.206 4.546 4.340 0.000 0.000 0.273 430 Q C 1.051 176.973 176.000 -0.130 0.000 1.051 430 Q CA 1.086 56.793 55.803 -0.159 0.000 0.901 430 Q CB 0.910 29.593 28.738 -0.092 0.000 1.174 430 Q HN 0.890 nan 8.270 nan 0.000 0.385 431 G N 1.827 110.562 108.800 -0.109 0.000 2.157 431 G HA2 -0.133 3.827 3.960 0.000 0.000 0.248 431 G HA3 -0.133 3.827 3.960 0.000 0.000 0.248 431 G C 0.527 175.360 174.900 -0.112 0.000 0.979 431 G CA 0.197 45.249 45.100 -0.080 0.000 0.650 431 G HN 1.323 nan 8.290 nan 0.000 0.529 432 G N -1.820 106.868 108.800 -0.186 0.000 2.829 432 G HA2 0.116 4.076 3.960 0.000 0.000 0.628 432 G HA3 0.116 4.076 3.960 0.000 0.000 0.628 432 G C -0.036 174.667 174.900 -0.328 0.000 1.412 432 G CA 0.008 44.987 45.100 -0.202 0.000 0.864 432 G HN 1.223 nan 8.290 nan 0.000 0.544 433 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 433 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 433 Y CA 0.000 58.007 58.100 -0.156 0.000 1.940 433 Y CB 0.000 38.425 38.460 -0.059 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758