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_G 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 0.000 177.583 177.584 -0.002 0.000 1.274 53 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 53 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 54 T N 2.663 117.216 114.554 -0.002 0.000 2.906 54 T HA 0.620 4.970 4.350 0.000 0.000 0.295 54 T C -0.342 174.356 174.700 -0.004 0.000 1.075 54 T CA -0.638 61.460 62.100 -0.003 0.000 1.005 54 T CB 0.556 69.423 68.868 -0.002 0.000 1.136 54 T HN 0.623 nan 8.240 nan 0.000 0.498 55 L N 4.495 125.714 121.223 -0.005 0.000 2.467 55 L HA 0.356 4.696 4.340 0.000 0.000 0.270 55 L C -1.417 175.449 176.870 -0.006 0.000 1.205 55 L CA -1.284 53.552 54.840 -0.007 0.000 0.828 55 L CB -0.413 41.641 42.059 -0.009 0.000 1.101 55 L HN 0.626 nan 8.230 nan 0.000 0.479 56 P HA 0.155 nan 4.420 nan 0.000 0.276 56 P C 0.246 177.542 177.300 -0.007 0.000 1.244 56 P CA -0.382 62.715 63.100 -0.006 0.000 0.801 56 P CB 0.791 32.486 31.700 -0.007 0.000 1.006 57 A N 2.817 125.634 122.820 -0.004 0.000 1.869 57 A HA -0.207 4.113 4.320 0.000 0.000 0.218 57 A C 2.351 179.931 177.584 -0.007 0.000 1.203 57 A CA 2.666 54.701 52.037 -0.004 0.000 0.638 57 A CB -2.017 16.983 19.000 -0.001 0.000 0.831 57 A HN 0.680 nan 8.150 nan 0.000 0.450 58 G N -0.751 108.043 108.800 -0.009 0.000 2.529 58 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 58 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 58 G C 1.815 176.703 174.900 -0.020 0.000 1.177 58 G CA 2.163 47.254 45.100 -0.015 0.000 0.773 58 G HN 1.035 nan 8.290 nan 0.000 0.573 59 A N 0.995 123.802 122.820 -0.022 0.000 1.902 59 A HA -0.029 4.291 4.320 0.000 0.000 0.217 59 A C 2.765 180.338 177.584 -0.017 0.000 1.181 59 A CA 2.797 54.821 52.037 -0.023 0.000 0.623 59 A CB -0.830 18.157 19.000 -0.023 0.000 0.818 59 A HN 0.909 nan 8.150 nan 0.000 0.443 60 S N -0.677 115.015 115.700 -0.013 0.000 2.447 60 S HA -0.184 4.286 4.470 0.000 0.000 0.233 60 S C 1.683 176.278 174.600 -0.009 0.000 1.006 60 S CA 1.355 59.550 58.200 -0.010 0.000 0.957 60 S CB -0.412 62.784 63.200 -0.007 0.000 0.773 60 S HN 0.676 nan 8.310 nan 0.000 0.507 61 Q N 0.699 120.493 119.800 -0.009 0.000 2.403 61 Q HA 0.238 4.578 4.340 0.000 0.000 0.203 61 Q C -0.383 175.611 176.000 -0.009 0.000 0.932 61 Q CA -0.081 55.718 55.803 -0.008 0.000 0.945 61 Q CB 0.245 28.980 28.738 -0.006 0.000 1.045 61 Q HN 0.407 nan 8.270 nan 0.000 0.511 62 V N 3.523 123.430 119.914 -0.012 0.000 2.485 62 V HA 0.054 4.174 4.120 0.000 0.000 0.287 62 V C -1.854 174.233 176.094 -0.011 0.000 1.022 62 V CA -1.093 61.199 62.300 -0.014 0.000 1.067 62 V CB 0.031 31.843 31.823 -0.018 0.000 0.967 62 V HN 0.150 nan 8.190 nan 0.000 0.479 63 P HA 0.147 nan 4.420 nan 0.000 0.270 63 P C 0.885 178.180 177.300 -0.008 0.000 1.223 63 P CA -0.124 62.972 63.100 -0.007 0.000 0.785 63 P CB 0.417 32.114 31.700 -0.005 0.000 0.923 64 T N -4.142 110.409 114.554 -0.007 0.000 3.040 64 T HA 0.106 4.457 4.350 0.000 0.000 0.250 64 T C 0.664 175.360 174.700 -0.006 0.000 1.058 64 T CA 0.124 62.219 62.100 -0.007 0.000 0.988 64 T CB -0.636 68.228 68.868 -0.006 0.000 0.993 64 T HN 0.528 nan 8.240 nan 0.000 0.519 65 T N 0.079 114.630 114.554 -0.005 0.000 2.948 65 T HA 0.624 4.975 4.350 0.000 0.000 0.285 65 T C -3.051 171.647 174.700 -0.004 0.000 1.019 65 T CA -2.101 59.996 62.100 -0.004 0.000 1.013 65 T CB 0.636 69.502 68.868 -0.003 0.000 1.117 65 T HN -0.162 nan 8.240 nan 0.000 0.533 66 P HA 0.434 nan 4.420 nan 0.000 0.258 66 P C -1.098 176.201 177.300 -0.002 0.000 1.187 66 P CA 0.153 63.251 63.100 -0.003 0.000 0.767 66 P CB -0.108 31.591 31.700 -0.002 0.000 0.770 67 A N 3.292 126.110 122.820 -0.003 0.000 2.549 67 A HA 0.694 5.014 4.320 0.000 0.000 0.297 67 A C 0.154 177.737 177.584 -0.001 0.000 1.061 67 A CA -0.419 51.617 52.037 -0.002 0.000 0.690 67 A CB 1.330 20.328 19.000 -0.002 0.000 1.287 67 A HN 0.523 nan 8.150 nan 0.000 0.402 68 G N 1.055 109.855 108.800 0.001 0.000 2.491 68 G HA2 0.492 4.452 3.960 0.000 0.000 0.242 68 G HA3 0.492 4.452 3.960 0.000 0.000 0.242 68 G C -0.096 174.805 174.900 0.002 0.000 1.266 68 G CA -0.222 44.880 45.100 0.003 0.000 0.844 68 G HN 0.659 nan 8.290 nan 0.000 0.571 69 R N 0.586 121.087 120.500 0.003 0.000 2.930 69 R HA 0.512 4.852 4.340 0.000 0.000 0.257 69 R C -1.857 174.448 176.300 0.008 0.000 1.107 69 R CA -1.343 54.758 56.100 0.001 0.000 0.999 69 R CB 0.809 31.106 30.300 -0.005 0.000 1.209 69 R HN 0.585 nan 8.270 nan 0.000 0.486 70 P HA 0.249 nan 4.420 nan 0.000 0.274 70 P C -0.285 177.033 177.300 0.031 0.000 1.256 70 P CA -0.501 62.613 63.100 0.022 0.000 0.795 70 P CB 0.503 32.220 31.700 0.027 0.000 1.038 71 M N 1.520 121.145 119.600 0.042 0.000 2.251 71 M HA 0.124 4.604 4.480 0.000 0.000 0.343 71 M C -1.531 174.814 176.300 0.075 0.000 1.245 71 M CA -0.998 54.333 55.300 0.051 0.000 1.061 71 M CB -0.762 31.869 32.600 0.053 0.000 1.723 71 M HN 0.367 nan 8.290 nan 0.000 0.449 72 P HA 0.204 nan 4.420 nan 0.000 0.279 72 P C -0.950 176.476 177.300 0.210 0.000 1.276 72 P CA -0.462 62.702 63.100 0.106 0.000 0.801 72 P CB 0.481 32.219 31.700 0.065 0.000 1.127 73 Y N -0.227 120.078 120.300 0.009 0.000 2.511 73 Y HA 0.278 4.828 4.550 0.000 0.000 0.332 73 Y C 1.047 176.956 175.900 0.015 0.000 1.177 73 Y CA -0.656 57.450 58.100 0.011 0.000 1.422 73 Y CB -0.162 38.303 38.460 0.008 0.000 1.271 73 Y HN 0.357 nan 8.280 nan 0.000 0.550 74 A N 5.406 128.283 122.820 0.096 0.000 2.274 74 A HA 0.526 4.846 4.320 0.000 0.000 0.309 74 A C 0.539 178.156 177.584 0.054 0.000 1.226 74 A CA -0.557 51.517 52.037 0.061 0.000 0.853 74 A CB -0.405 18.611 19.000 0.025 0.000 1.146 74 A HN 0.849 nan 8.150 nan 0.000 0.518 75 I N -0.263 120.350 120.570 0.071 0.000 4.081 75 I HA 0.467 4.637 4.170 0.000 0.000 0.333 75 I C 0.169 176.326 176.117 0.066 0.000 1.413 75 I CA -0.585 60.759 61.300 0.073 0.000 1.110 75 I CB -0.109 37.948 38.000 0.095 0.000 1.082 75 I HN 0.594 nan 8.210 nan 0.000 0.402 76 R N -0.669 119.864 120.500 0.055 0.000 2.690 76 R HA 0.628 4.968 4.340 0.000 0.000 0.269 76 R C -3.357 172.967 176.300 0.040 0.000 1.037 76 R CA -1.619 54.512 56.100 0.051 0.000 0.877 76 R CB -0.878 29.456 30.300 0.058 0.000 1.255 76 R HN -0.275 nan 8.270 nan 0.000 0.467 77 P HA 0.084 nan 4.420 nan 0.000 0.261 77 P C -0.569 176.742 177.300 0.018 0.000 1.203 77 P CA 0.225 63.339 63.100 0.024 0.000 0.767 77 P CB 0.380 32.094 31.700 0.024 0.000 0.785 78 M N 6.036 125.643 119.600 0.012 0.000 2.250 78 M HA 0.289 4.769 4.480 0.000 0.000 0.344 78 M C -2.004 174.290 176.300 -0.010 0.000 1.150 78 M CA -2.460 52.846 55.300 0.011 0.000 1.147 78 M CB 0.418 33.028 32.600 0.016 0.000 1.498 78 M HN 0.146 nan 8.290 nan 0.000 0.461 79 P HA 0.162 nan 4.420 nan 0.000 0.271 79 P C -0.583 176.700 177.300 -0.027 0.000 1.218 79 P CA 0.186 63.276 63.100 -0.017 0.000 0.780 79 P CB 1.396 33.104 31.700 0.012 0.000 0.901 80 E N 0.717 120.879 120.200 -0.064 0.000 3.249 80 E HA 0.066 4.416 4.350 0.000 0.000 0.184 80 E C -0.293 176.317 176.600 0.017 0.000 1.163 80 E CA 0.191 56.571 56.400 -0.034 0.000 1.353 80 E CB 0.309 29.960 29.700 -0.080 0.000 1.466 80 E HN 0.661 nan 8.360 nan 0.000 0.502 81 D N -1.595 118.820 120.400 0.025 0.000 2.652 81 D HA 0.370 5.010 4.640 0.000 0.000 0.285 81 D C -0.323 176.049 176.300 0.120 0.000 1.173 81 D CA -0.786 53.275 54.000 0.101 0.000 0.981 81 D CB 1.152 42.055 40.800 0.172 0.000 1.440 81 D HN -0.209 nan 8.370 nan 0.000 0.485 82 R N -0.075 120.508 120.500 0.138 0.000 2.688 82 R HA 0.196 4.536 4.340 0.000 0.000 0.396 82 R C 0.750 177.150 176.300 0.165 0.000 1.081 82 R CA -0.174 56.022 56.100 0.161 0.000 1.093 82 R CB 0.247 30.621 30.300 0.123 0.000 1.338 82 R HN 0.691 nan 8.270 nan 0.000 0.613 83 R N -1.198 119.415 120.500 0.188 0.000 2.189 83 R HA 0.081 4.421 4.340 0.000 0.000 0.218 83 R C 0.222 176.639 176.300 0.195 0.000 1.074 83 R CA 0.678 56.876 56.100 0.163 0.000 0.991 83 R CB -0.029 30.360 30.300 0.148 0.000 0.883 83 R HN -0.079 nan 8.270 nan 0.000 0.457 84 F N 2.274 122.270 119.950 0.077 0.000 2.371 84 F HA 0.487 5.014 4.527 0.000 0.000 0.363 84 F C 0.130 175.959 175.800 0.047 0.000 1.122 84 F CA -1.045 56.968 58.000 0.021 0.000 1.129 84 F CB 1.270 40.273 39.000 0.005 0.000 1.173 84 F HN 0.053 nan 8.300 nan 0.000 0.489 85 G N 5.462 114.031 108.800 -0.385 0.000 2.325 85 G HA2 0.333 4.293 3.960 0.000 0.000 0.298 85 G HA3 0.333 4.293 3.960 0.000 0.000 0.298 85 G C -1.767 172.917 174.900 -0.360 0.000 1.134 85 G CA -0.215 44.741 45.100 -0.240 0.000 0.876 85 G HN 0.570 nan 8.290 nan 0.000 0.452 86 Y N 0.639 120.879 120.300 -0.100 0.000 2.420 86 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 86 Y C 0.501 176.369 175.900 -0.055 0.000 1.094 86 Y CA -0.471 57.620 58.100 -0.015 0.000 1.126 86 Y CB 2.523 41.116 38.460 0.223 0.000 1.217 86 Y HN 0.696 nan 8.280 nan 0.000 0.462 87 A N 4.523 127.453 122.820 0.184 0.000 2.285 87 A HA 0.614 4.934 4.320 0.000 0.000 0.310 87 A C -1.156 176.523 177.584 0.158 0.000 1.266 87 A CA -0.623 51.473 52.037 0.098 0.000 0.832 87 A CB 0.030 19.050 19.000 0.033 0.000 1.163 87 A HN 0.546 nan 8.150 nan 0.000 0.499 88 I N 3.481 124.094 120.570 0.073 0.000 2.371 88 I HA 0.218 4.388 4.170 0.000 0.000 0.290 88 I C -0.143 175.967 176.117 -0.012 0.000 1.028 88 I CA -0.307 61.010 61.300 0.027 0.000 1.345 88 I CB 0.980 38.928 38.000 -0.087 0.000 1.407 88 I HN 0.278 nan 8.210 nan 0.000 0.501 89 V N 4.884 124.780 119.914 -0.030 0.000 2.328 89 V HA 0.728 4.848 4.120 0.000 0.000 0.278 89 V C 0.561 176.580 176.094 -0.125 0.000 1.021 89 V CA -0.522 61.724 62.300 -0.090 0.000 0.838 89 V CB 0.800 32.522 31.823 -0.167 0.000 0.999 89 V HN 1.075 nan 8.190 nan 0.000 0.447 90 G N 4.982 113.735 108.800 -0.078 0.000 2.721 90 G HA2 -0.105 3.855 3.960 0.000 0.000 0.462 90 G HA3 -0.105 3.855 3.960 0.000 0.000 0.462 90 G C -0.753 174.108 174.900 -0.066 0.000 1.062 90 G CA -0.985 44.080 45.100 -0.057 0.000 1.233 90 G HN 0.517 nan 8.290 nan 0.000 0.545 91 L N 2.660 123.856 121.223 -0.046 0.000 2.416 91 L HA 0.468 4.808 4.340 0.000 0.000 0.243 91 L C 1.510 178.372 176.870 -0.013 0.000 1.373 91 L CA 0.824 55.635 54.840 -0.049 0.000 1.227 91 L CB -0.357 41.676 42.059 -0.042 0.000 1.428 91 L HN 0.680 nan 8.230 nan 0.000 0.425 92 G N -0.430 108.369 108.800 -0.002 0.000 2.736 92 G HA2 0.237 4.197 3.960 0.000 0.000 0.229 92 G HA3 0.237 4.197 3.960 0.000 0.000 0.229 92 G C 0.858 175.796 174.900 0.063 0.000 1.380 92 G CA -0.380 44.751 45.100 0.051 0.000 1.040 92 G HN 0.306 nan 8.290 nan 0.000 0.568 93 K N -1.642 118.831 120.400 0.120 0.000 2.026 93 K HA -0.155 4.166 4.320 0.000 0.000 0.208 93 K C 2.097 178.787 176.600 0.151 0.000 1.048 93 K CA 1.459 57.825 56.287 0.131 0.000 0.929 93 K CB -0.373 32.224 32.500 0.161 0.000 0.713 93 K HN 0.418 nan 8.250 nan 0.000 0.439 94 Y N 0.784 121.103 120.300 0.032 0.000 2.220 94 Y HA -0.072 4.478 4.550 0.000 0.000 0.291 94 Y C 1.988 177.814 175.900 -0.124 0.000 1.129 94 Y CA 1.036 59.122 58.100 -0.025 0.000 1.161 94 Y CB -0.658 37.814 38.460 0.021 0.000 0.997 94 Y HN 0.162 nan 8.280 nan 0.000 0.522 95 A N 0.332 123.056 122.820 -0.161 0.000 1.865 95 A HA -0.182 4.138 4.320 0.000 0.000 0.217 95 A C 2.289 179.713 177.584 -0.268 0.000 1.191 95 A CA 2.118 53.975 52.037 -0.299 0.000 0.623 95 A CB -1.159 17.719 19.000 -0.203 0.000 0.826 95 A HN 0.502 nan 8.150 nan 0.000 0.444 96 L N -1.361 119.775 121.223 -0.144 0.000 2.240 96 L HA -0.071 4.269 4.340 0.000 0.000 0.211 96 L C 2.035 178.859 176.870 -0.077 0.000 1.106 96 L CA 1.273 56.062 54.840 -0.085 0.000 0.793 96 L CB -0.546 41.506 42.059 -0.012 0.000 0.927 96 L HN 0.431 nan 8.230 nan 0.000 0.446 97 N N -1.303 117.333 118.700 -0.107 0.000 2.336 97 N HA -0.087 4.653 4.740 0.000 0.000 0.177 97 N C 1.788 177.142 175.510 -0.259 0.000 1.018 97 N CA 0.654 53.647 53.050 -0.095 0.000 0.878 97 N CB 0.295 38.784 38.487 0.004 0.000 0.997 97 N HN 0.211 nan 8.380 nan 0.000 0.433 98 Q N -0.385 119.108 119.800 -0.511 0.000 2.548 98 Q HA 0.221 4.561 4.340 0.000 0.000 0.230 98 Q C 1.741 177.224 176.000 -0.861 0.000 0.899 98 Q CA 0.277 55.526 55.803 -0.923 0.000 0.936 98 Q CB 0.227 28.142 28.738 -1.373 0.000 1.114 98 Q HN 0.227 nan 8.270 nan 0.000 0.606 99 I N 1.560 121.652 120.570 -0.796 0.000 2.162 99 I HA -0.156 4.014 4.170 0.000 0.000 0.238 99 I C 2.563 178.547 176.117 -0.222 0.000 1.076 99 I CA 1.077 62.066 61.300 -0.518 0.000 1.353 99 I CB -1.296 36.360 38.000 -0.573 0.000 1.063 99 I HN 0.103 nan 8.210 nan 0.000 0.408 100 L N 0.618 121.707 121.223 -0.224 0.000 2.013 100 L HA -0.185 4.155 4.340 0.000 0.000 0.212 100 L C -0.150 176.695 176.870 -0.041 0.000 1.073 100 L CA 1.898 56.591 54.840 -0.245 0.000 0.753 100 L CB -2.206 39.419 42.059 -0.723 0.000 0.890 100 L HN 0.177 nan 8.230 nan 0.000 0.432 101 P HA -0.100 nan 4.420 nan 0.000 0.222 101 P C 1.425 178.752 177.300 0.044 0.000 1.147 101 P CA 1.386 64.550 63.100 0.106 0.000 0.790 101 P CB -0.133 31.577 31.700 0.016 0.000 0.780 102 G N -1.922 106.834 108.800 -0.074 0.000 2.534 102 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 102 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 102 G C 1.070 175.923 174.900 -0.077 0.000 1.128 102 G CA 0.032 45.080 45.100 -0.088 0.000 0.784 102 G HN 0.175 nan 8.290 nan 0.000 0.542 103 F N 1.652 121.589 119.950 -0.021 0.000 2.234 103 F HA 0.087 4.614 4.527 0.000 0.000 0.299 103 F C 2.926 178.757 175.800 0.052 0.000 1.087 103 F CA 0.788 58.796 58.000 0.013 0.000 1.340 103 F CB -0.078 38.918 39.000 -0.007 0.000 1.031 103 F HN 0.219 nan 8.300 nan 0.000 0.500 104 A N 0.115 123.074 122.820 0.233 0.000 1.948 104 A HA -0.177 4.143 4.320 0.000 0.000 0.220 104 A C 2.439 180.087 177.584 0.107 0.000 1.177 104 A CA 1.898 54.032 52.037 0.161 0.000 0.636 104 A CB -1.557 17.523 19.000 0.132 0.000 0.815 104 A HN 0.394 nan 8.150 nan 0.000 0.449 105 G N -1.837 107.014 108.800 0.084 0.000 2.920 105 G HA2 0.197 4.157 3.960 0.000 0.000 0.208 105 G HA3 0.197 4.157 3.960 0.000 0.000 0.208 105 G C 0.472 175.392 174.900 0.034 0.000 1.159 105 G CA 0.418 45.553 45.100 0.059 0.000 0.784 105 G HN 0.479 nan 8.290 nan 0.000 0.535 106 C N 0.139 119.462 119.300 0.039 0.000 2.657 106 C HA 0.253 4.713 4.460 0.000 0.000 0.404 106 C C 1.556 176.535 174.990 -0.018 0.000 1.291 106 C CA -0.091 58.938 59.018 0.017 0.000 2.218 106 C CB 1.048 28.826 27.740 0.064 0.000 2.687 106 C HN 0.553 nan 8.230 nan 0.000 0.634 107 Q N -0.320 119.404 119.800 -0.128 0.000 2.281 107 Q HA 0.121 4.462 4.340 0.000 0.000 0.215 107 Q C 0.428 176.055 176.000 -0.621 0.000 0.867 107 Q CA 0.648 56.235 55.803 -0.361 0.000 0.940 107 Q CB 0.364 28.817 28.738 -0.475 0.000 1.111 107 Q HN 0.788 nan 8.270 nan 0.000 0.513 108 H N -1.895 117.234 119.070 0.099 0.000 3.726 108 H HA 0.309 4.866 4.556 0.000 0.000 0.262 108 H C -0.241 175.220 175.328 0.220 0.000 1.181 108 H CA -0.045 56.073 56.048 0.118 0.000 1.143 108 H CB 1.125 30.918 29.762 0.052 0.000 1.627 108 H HN -0.075 nan 8.280 nan 0.000 0.750 109 S N 1.560 117.475 115.700 0.358 0.000 2.607 109 S HA 0.754 5.224 4.470 0.000 0.000 0.303 109 S C 0.205 175.128 174.600 0.539 0.000 1.086 109 S CA -0.937 57.588 58.200 0.543 0.000 0.995 109 S CB 2.774 66.375 63.200 0.667 0.000 1.084 109 S HN 0.464 nan 8.310 nan 0.000 0.507 110 R N 0.012 120.827 120.500 0.525 0.000 2.739 110 R HA 0.637 4.977 4.340 0.000 0.000 0.271 110 R C -1.782 174.462 176.300 -0.095 0.000 1.010 110 R CA -0.909 55.324 56.100 0.222 0.000 0.897 110 R CB 0.643 31.019 30.300 0.127 0.000 1.236 110 R HN 0.525 nan 8.270 nan 0.000 0.466 111 I N 1.891 122.193 120.570 -0.447 0.000 2.352 111 I HA 0.131 4.301 4.170 0.000 0.000 0.290 111 I C 0.668 176.673 176.117 -0.188 0.000 1.036 111 I CA -0.057 60.924 61.300 -0.531 0.000 1.336 111 I CB 1.638 39.255 38.000 -0.638 0.000 1.407 111 I HN 0.856 nan 8.210 nan 0.000 0.497 112 E N 5.091 125.228 120.200 -0.104 0.000 2.290 112 E HA 0.361 4.711 4.350 0.000 0.000 0.199 112 E C -0.050 176.543 176.600 -0.011 0.000 0.912 112 E CA 0.338 56.712 56.400 -0.044 0.000 0.924 112 E CB 0.681 30.356 29.700 -0.041 0.000 0.901 112 E HN 0.700 nan 8.360 nan 0.000 0.487 113 A N -0.247 122.573 122.820 -0.000 0.000 2.593 113 A HA 0.713 5.033 4.320 0.000 0.000 0.290 113 A C -1.671 175.940 177.584 0.045 0.000 1.126 113 A CA -0.755 51.322 52.037 0.067 0.000 0.695 113 A CB 0.980 20.078 19.000 0.164 0.000 1.290 113 A HN 0.092 nan 8.150 nan 0.000 0.414 114 L N 0.149 121.428 121.223 0.093 0.000 2.401 114 L HA 0.710 5.050 4.340 0.000 0.000 0.266 114 L C -1.233 175.698 176.870 0.101 0.000 0.991 114 L CA -1.075 53.792 54.840 0.045 0.000 0.818 114 L CB 2.231 44.288 42.059 -0.003 0.000 1.321 114 L HN 0.418 nan 8.230 nan 0.000 0.413 115 V N 1.293 121.223 119.914 0.027 0.000 2.409 115 V HA 0.592 4.713 4.120 0.000 0.000 0.290 115 V C -0.351 175.616 176.094 -0.212 0.000 1.017 115 V CA -0.255 62.032 62.300 -0.021 0.000 0.841 115 V CB 1.557 33.399 31.823 0.032 0.000 1.003 115 V HN 0.818 nan 8.190 nan 0.000 0.426 116 S N 3.014 118.514 115.700 -0.334 0.000 2.618 116 S HA 0.726 5.196 4.470 0.000 0.000 0.277 116 S C 0.739 175.007 174.600 -0.554 0.000 1.138 116 S CA 0.259 58.224 58.200 -0.392 0.000 0.844 116 S CB 2.113 65.219 63.200 -0.157 0.000 1.127 116 S HN 0.879 nan 8.310 nan 0.000 0.474 117 G N 1.168 109.745 108.800 -0.372 0.000 3.126 117 G HA2 0.177 4.137 3.960 0.000 0.000 0.224 117 G HA3 0.177 4.137 3.960 0.000 0.000 0.224 117 G C 0.104 174.977 174.900 -0.045 0.000 1.142 117 G CA -0.321 44.679 45.100 -0.166 0.000 0.759 117 G HN 0.682 nan 8.290 nan 0.000 0.550 118 N N 0.310 118.980 118.700 -0.051 0.000 2.800 118 N HA 0.475 5.215 4.740 0.000 0.000 0.240 118 N C 1.558 177.047 175.510 -0.034 0.000 1.096 118 N CA -0.031 53.006 53.050 -0.021 0.000 0.877 118 N CB 0.846 39.333 38.487 -0.001 0.000 1.138 118 N HN -0.027 nan 8.380 nan 0.000 0.509 119 A N 2.774 125.573 122.820 -0.035 0.000 1.917 119 A HA -0.222 4.098 4.320 0.000 0.000 0.219 119 A C 1.905 179.475 177.584 -0.024 0.000 1.182 119 A CA 1.396 53.413 52.037 -0.035 0.000 0.633 119 A CB -0.294 18.687 19.000 -0.031 0.000 0.819 119 A HN 0.762 nan 8.150 nan 0.000 0.448 120 E N -0.183 120.008 120.200 -0.015 0.000 2.085 120 E HA -0.250 4.101 4.350 0.000 0.000 0.194 120 E C 2.034 178.630 176.600 -0.007 0.000 0.994 120 E CA 1.548 57.942 56.400 -0.010 0.000 0.801 120 E CB -0.350 29.348 29.700 -0.004 0.000 0.743 120 E HN 0.798 nan 8.360 nan 0.000 0.453 121 K N 1.088 121.484 120.400 -0.006 0.000 2.062 121 K HA -0.041 4.280 4.320 0.000 0.000 0.205 121 K C 2.257 178.855 176.600 -0.003 0.000 1.051 121 K CA 1.055 57.341 56.287 -0.002 0.000 0.941 121 K CB -0.101 32.400 32.500 0.001 0.000 0.719 121 K HN 0.064 nan 8.250 nan 0.000 0.440 122 A N 1.962 124.772 122.820 -0.016 0.000 1.933 122 A HA -0.213 4.108 4.320 0.000 0.000 0.218 122 A C 2.071 179.651 177.584 -0.007 0.000 1.175 122 A CA 1.835 53.861 52.037 -0.018 0.000 0.628 122 A CB -0.563 18.415 19.000 -0.038 0.000 0.814 122 A HN 0.435 nan 8.150 nan 0.000 0.444 123 K N -0.163 120.230 120.400 -0.012 0.000 2.032 123 K HA -0.134 4.186 4.320 0.000 0.000 0.209 123 K C 1.864 178.464 176.600 -0.000 0.000 1.048 123 K CA 1.767 58.048 56.287 -0.010 0.000 0.927 123 K CB -0.335 32.156 32.500 -0.014 0.000 0.712 123 K HN 0.504 nan 8.250 nan 0.000 0.441 124 I N 0.862 121.434 120.570 0.003 0.000 2.179 124 I HA -0.263 3.907 4.170 0.000 0.000 0.242 124 I C 2.299 178.432 176.117 0.027 0.000 1.088 124 I CA 0.976 62.281 61.300 0.008 0.000 1.357 124 I CB -0.153 37.851 38.000 0.008 0.000 1.051 124 I HN 0.005 nan 8.210 nan 0.000 0.409 125 V N 1.003 120.946 119.914 0.048 0.000 2.427 125 V HA -0.258 3.862 4.120 0.000 0.000 0.248 125 V C 2.697 178.880 176.094 0.149 0.000 1.051 125 V CA 1.841 64.210 62.300 0.114 0.000 1.048 125 V CB -1.006 30.868 31.823 0.085 0.000 0.666 125 V HN 0.482 nan 8.190 nan 0.000 0.456 126 A N 0.184 123.048 122.820 0.073 0.000 1.902 126 A HA -0.132 4.188 4.320 0.000 0.000 0.217 126 A C 2.416 180.033 177.584 0.054 0.000 1.181 126 A CA 2.097 54.170 52.037 0.061 0.000 0.623 126 A CB -0.748 18.263 19.000 0.019 0.000 0.818 126 A HN 0.572 nan 8.150 nan 0.000 0.443 127 A N -0.325 122.510 122.820 0.024 0.000 1.969 127 A HA -0.135 4.185 4.320 0.000 0.000 0.218 127 A C 1.865 179.428 177.584 -0.035 0.000 1.169 127 A CA 1.572 53.606 52.037 -0.005 0.000 0.635 127 A CB -0.446 18.546 19.000 -0.014 0.000 0.810 127 A HN 0.644 nan 8.150 nan 0.000 0.445 128 E N -1.949 118.222 120.200 -0.047 0.000 2.208 128 E HA -0.117 4.233 4.350 0.000 0.000 0.193 128 E C 0.392 176.742 176.600 -0.417 0.000 0.988 128 E CA 0.948 57.219 56.400 -0.214 0.000 0.828 128 E CB -0.098 29.460 29.700 -0.236 0.000 0.763 128 E HN 0.831 nan 8.360 nan 0.000 0.478 129 Y N -0.698 119.580 120.300 -0.036 0.000 2.660 129 Y HA 0.287 4.837 4.550 0.000 0.000 0.254 129 Y C 1.119 176.993 175.900 -0.043 0.000 1.176 129 Y CA 0.022 58.096 58.100 -0.043 0.000 1.195 129 Y CB 1.288 39.707 38.460 -0.068 0.000 1.190 129 Y HN 0.011 nan 8.280 nan 0.000 0.535 130 G N 1.019 109.845 108.800 0.045 0.000 2.283 130 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 130 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 130 G C -0.154 174.764 174.900 0.030 0.000 1.029 130 G CA 0.340 45.455 45.100 0.025 0.000 0.840 130 G HN 0.153 nan 8.290 nan 0.000 0.505 131 V N 0.422 120.360 119.914 0.039 0.000 2.607 131 V HA 0.325 4.445 4.120 0.000 0.000 0.289 131 V C 0.804 176.902 176.094 0.007 0.000 1.053 131 V CA -0.706 61.605 62.300 0.018 0.000 0.996 131 V CB 1.717 33.549 31.823 0.014 0.000 0.995 131 V HN 0.429 nan 8.190 nan 0.000 0.476 132 D N 5.801 126.201 120.400 0.000 0.000 2.434 132 D HA 0.085 4.725 4.640 0.000 0.000 0.252 132 D C -1.531 174.757 176.300 -0.020 0.000 1.185 132 D CA -1.583 52.412 54.000 -0.009 0.000 0.886 132 D CB 1.731 42.526 40.800 -0.010 0.000 1.148 132 D HN 0.226 nan 8.370 nan 0.000 0.483 133 P HA -0.131 nan 4.420 nan 0.000 0.217 133 P C 0.798 178.058 177.300 -0.067 0.000 1.148 133 P CA 1.226 64.303 63.100 -0.039 0.000 0.828 133 P CB 0.174 31.853 31.700 -0.035 0.000 0.783 134 R N -0.558 119.899 120.500 -0.071 0.000 2.323 134 R HA 0.053 4.393 4.340 0.000 0.000 0.198 134 R C 0.978 177.179 176.300 -0.166 0.000 0.988 134 R CA 0.609 56.642 56.100 -0.111 0.000 1.041 134 R CB -0.127 30.123 30.300 -0.083 0.000 0.926 134 R HN 0.256 nan 8.270 nan 0.000 0.476 135 K N 0.927 121.265 120.400 -0.103 0.000 2.699 135 K HA 0.273 4.593 4.320 0.000 0.000 0.210 135 K C -0.398 176.208 176.600 0.010 0.000 1.076 135 K CA 0.006 56.265 56.287 -0.047 0.000 1.109 135 K CB 0.697 33.235 32.500 0.062 0.000 0.862 135 K HN 0.072 nan 8.250 nan 0.000 0.470 136 I N 1.596 122.093 120.570 -0.122 0.000 2.330 136 I HA 0.253 4.423 4.170 0.000 0.000 0.289 136 I C -0.672 175.376 176.117 -0.116 0.000 1.001 136 I CA -0.879 60.401 61.300 -0.033 0.000 1.193 136 I CB 0.524 38.490 38.000 -0.056 0.000 1.345 136 I HN -0.011 nan 8.210 nan 0.000 0.461 137 Y N 3.798 124.081 120.300 -0.028 0.000 2.528 137 Y HA 0.410 4.960 4.550 0.000 0.000 0.335 137 Y C 0.142 175.988 175.900 -0.091 0.000 1.093 137 Y CA -1.020 57.073 58.100 -0.011 0.000 1.134 137 Y CB 1.126 39.632 38.460 0.077 0.000 1.253 137 Y HN 0.582 nan 8.280 nan 0.000 0.478 138 D N -1.657 118.789 120.400 0.078 0.000 2.592 138 D HA 0.175 4.815 4.640 0.000 0.000 0.259 138 D C -0.193 176.070 176.300 -0.063 0.000 1.144 138 D CA -0.589 53.320 54.000 -0.152 0.000 1.080 138 D CB 0.233 40.981 40.800 -0.086 0.000 1.225 138 D HN 0.399 nan 8.370 nan 0.000 0.619 139 Y N -0.746 119.646 120.300 0.153 0.000 2.571 139 Y HA 0.077 4.628 4.550 0.000 0.000 0.294 139 Y C 2.289 178.349 175.900 0.266 0.000 1.141 139 Y CA 0.471 58.713 58.100 0.237 0.000 1.308 139 Y CB -0.281 38.296 38.460 0.196 0.000 1.002 139 Y HN 0.226 nan 8.280 nan 0.000 0.551 140 S N -0.255 115.620 115.700 0.291 0.000 2.404 140 S HA -0.078 4.392 4.470 0.000 0.000 0.223 140 S C 1.454 176.182 174.600 0.212 0.000 1.040 140 S CA 0.809 59.139 58.200 0.217 0.000 0.957 140 S CB -0.344 62.941 63.200 0.142 0.000 0.826 140 S HN 0.741 nan 8.310 nan 0.000 0.491 141 N N 0.329 119.165 118.700 0.227 0.000 2.276 141 N HA 0.083 4.823 4.740 0.000 0.000 0.212 141 N C 1.172 176.888 175.510 0.343 0.000 1.127 141 N CA -0.176 53.012 53.050 0.230 0.000 0.834 141 N CB -0.147 38.443 38.487 0.172 0.000 1.014 141 N HN 0.224 nan 8.380 nan 0.000 0.491 142 F N 2.889 122.955 119.950 0.193 0.000 2.091 142 F HA -0.201 4.326 4.527 0.000 0.000 0.299 142 F C 1.623 177.420 175.800 -0.005 0.000 1.103 142 F CA 1.542 59.612 58.000 0.116 0.000 1.228 142 F CB -0.261 38.888 39.000 0.247 0.000 0.984 142 F HN 0.029 nan 8.300 nan 0.000 0.477 143 D N 0.535 120.840 120.400 -0.157 0.000 2.221 143 D HA -0.207 4.433 4.640 0.000 0.000 0.204 143 D C 1.869 178.025 176.300 -0.240 0.000 0.982 143 D CA 1.238 55.061 54.000 -0.294 0.000 0.857 143 D CB -0.425 40.323 40.800 -0.086 0.000 0.934 143 D HN 0.440 nan 8.370 nan 0.000 0.475 144 K N 0.938 121.290 120.400 -0.081 0.000 2.585 144 K HA -0.052 4.268 4.320 0.000 0.000 0.194 144 K C 2.165 178.749 176.600 -0.026 0.000 1.037 144 K CA 0.144 56.442 56.287 0.019 0.000 0.964 144 K CB -0.207 32.399 32.500 0.176 0.000 0.787 144 K HN 0.406 nan 8.250 nan 0.000 0.488 145 I N -2.774 117.604 120.570 -0.321 0.000 2.700 145 I HA -0.124 4.046 4.170 0.000 0.000 0.261 145 I C 2.062 178.046 176.117 -0.222 0.000 1.219 145 I CA 0.894 61.952 61.300 -0.404 0.000 1.463 145 I CB -0.429 37.161 38.000 -0.683 0.000 1.092 145 I HN -0.089 nan 8.210 nan 0.000 0.452 146 A N 2.285 124.988 122.820 -0.196 0.000 2.019 146 A HA -0.136 4.184 4.320 0.000 0.000 0.219 146 A C 2.248 179.787 177.584 -0.075 0.000 1.164 146 A CA 1.419 53.376 52.037 -0.133 0.000 0.644 146 A CB -0.471 18.459 19.000 -0.116 0.000 0.805 146 A HN 0.577 nan 8.150 nan 0.000 0.449 147 K N -0.335 120.039 120.400 -0.044 0.000 2.459 147 K HA 0.010 4.330 4.320 0.000 0.000 0.193 147 K C -0.276 176.319 176.600 -0.007 0.000 1.030 147 K CA 0.404 56.682 56.287 -0.015 0.000 1.026 147 K CB 0.142 32.646 32.500 0.007 0.000 0.809 147 K HN 0.292 nan 8.250 nan 0.000 0.504 148 D N 1.372 121.763 120.400 -0.015 0.000 2.427 148 D HA 0.090 4.730 4.640 0.000 0.000 0.226 148 D C -1.725 174.552 176.300 -0.040 0.000 1.076 148 D CA -2.573 51.422 54.000 -0.008 0.000 0.849 148 D CB 1.559 42.377 40.800 0.030 0.000 1.052 148 D HN -0.116 nan 8.370 nan 0.000 0.515 149 P HA -0.069 nan 4.420 nan 0.000 0.229 149 P C 0.690 177.958 177.300 -0.054 0.000 1.160 149 P CA 0.467 63.542 63.100 -0.042 0.000 0.777 149 P CB 0.485 32.170 31.700 -0.025 0.000 0.814 150 K N -0.195 120.177 120.400 -0.048 0.000 2.525 150 K HA 0.130 4.450 4.320 0.000 0.000 0.192 150 K C 0.841 177.379 176.600 -0.103 0.000 1.029 150 K CA 0.325 56.576 56.287 -0.059 0.000 1.029 150 K CB 0.025 32.507 32.500 -0.031 0.000 0.814 150 K HN 0.321 nan 8.250 nan 0.000 0.503 151 I N 2.036 122.537 120.570 -0.116 0.000 2.347 151 I HA 0.027 4.198 4.170 0.000 0.000 0.283 151 I C 0.546 176.530 176.117 -0.221 0.000 1.058 151 I CA -0.260 60.942 61.300 -0.164 0.000 1.202 151 I CB 1.015 38.932 38.000 -0.138 0.000 1.386 151 I HN -0.039 nan 8.210 nan 0.000 0.475 152 D N 4.852 125.026 120.400 -0.377 0.000 2.162 152 D HA 0.106 4.747 4.640 0.000 0.000 0.203 152 D C 0.755 176.867 176.300 -0.313 0.000 0.967 152 D CA 0.780 54.528 54.000 -0.421 0.000 0.840 152 D CB 0.695 40.952 40.800 -0.905 0.000 0.972 152 D HN 0.567 nan 8.370 nan 0.000 0.482 153 A N 0.137 122.690 122.820 -0.445 0.000 2.602 153 A HA 0.565 4.886 4.320 0.000 0.000 0.290 153 A C -0.926 176.623 177.584 -0.057 0.000 1.114 153 A CA -0.669 51.252 52.037 -0.193 0.000 0.683 153 A CB 1.584 20.496 19.000 -0.147 0.000 1.281 153 A HN -0.040 nan 8.150 nan 0.000 0.416 154 V N -2.105 117.864 119.914 0.092 0.000 2.919 154 V HA 0.838 4.958 4.120 0.000 0.000 0.316 154 V C -1.108 175.206 176.094 0.367 0.000 1.077 154 V CA -0.789 61.645 62.300 0.224 0.000 0.977 154 V CB 1.771 33.717 31.823 0.205 0.000 1.039 154 V HN 1.153 nan 8.190 nan 0.000 0.441 155 Y N 3.640 124.074 120.300 0.223 0.000 2.363 155 Y HA 0.625 5.175 4.550 0.000 0.000 0.325 155 Y C -0.348 175.572 175.900 0.032 0.000 0.984 155 Y CA -2.253 55.939 58.100 0.153 0.000 1.248 155 Y CB 1.105 39.638 38.460 0.122 0.000 1.116 155 Y HN 0.720 nan 8.280 nan 0.000 0.470 156 I N 7.634 128.385 120.570 0.302 0.000 2.379 156 I HA 0.184 4.354 4.170 0.000 0.000 0.290 156 I C 0.199 176.272 176.117 -0.073 0.000 1.063 156 I CA 0.372 61.682 61.300 0.017 0.000 1.351 156 I CB 0.505 38.461 38.000 -0.074 0.000 1.410 156 I HN 0.519 nan 8.210 nan 0.000 0.505 157 I N 7.679 128.159 120.570 -0.150 0.000 3.061 157 I HA 0.274 4.445 4.170 0.000 0.000 0.341 157 I C -0.119 175.939 176.117 -0.099 0.000 1.457 157 I CA -0.039 61.184 61.300 -0.128 0.000 0.921 157 I CB -0.092 37.784 38.000 -0.207 0.000 1.845 157 I HN 0.432 nan 8.210 nan 0.000 0.535 158 L N 1.288 122.439 121.223 -0.120 0.000 2.376 158 L HA 0.606 4.946 4.340 0.000 0.000 0.267 158 L C -2.230 174.475 176.870 -0.276 0.000 1.035 158 L CA -1.989 52.722 54.840 -0.216 0.000 0.800 158 L CB 0.630 42.500 42.059 -0.315 0.000 1.290 158 L HN -0.072 nan 8.230 nan 0.000 0.462 159 P HA 0.041 nan 4.420 nan 0.000 0.268 159 P C -0.185 176.606 177.300 -0.849 0.000 1.208 159 P CA -0.070 62.194 63.100 -1.394 0.000 0.777 159 P CB 0.381 31.277 31.700 -1.338 0.000 0.875 160 N N 0.821 119.014 118.700 -0.844 0.000 2.091 160 N HA -0.177 4.563 4.740 0.000 0.000 0.193 160 N C 1.597 176.727 175.510 -0.634 0.000 1.021 160 N CA 2.051 54.571 53.050 -0.885 0.000 0.862 160 N CB -1.096 37.219 38.487 -0.286 0.000 1.018 160 N HN 0.493 nan 8.380 nan 0.000 0.429 161 S N 0.176 115.676 115.700 -0.334 0.000 2.500 161 S HA 0.007 4.477 4.470 0.000 0.000 0.239 161 S C 1.681 176.204 174.600 -0.128 0.000 0.989 161 S CA 0.510 58.606 58.200 -0.174 0.000 0.951 161 S CB -0.360 62.780 63.200 -0.101 0.000 0.759 161 S HN 0.296 nan 8.310 nan 0.000 0.523 162 L N -0.067 121.061 121.223 -0.159 0.000 2.640 162 L HA 0.304 4.644 4.340 0.000 0.000 0.230 162 L C 2.129 179.101 176.870 0.171 0.000 1.123 162 L CA 0.003 54.843 54.840 0.000 0.000 0.900 162 L CB -0.467 41.535 42.059 -0.095 0.000 1.146 162 L HN 0.384 nan 8.230 nan 0.000 0.484 163 H N 0.542 119.602 119.070 -0.016 0.000 2.270 163 H HA -0.165 4.391 4.556 0.000 0.000 0.299 163 H C 2.383 177.757 175.328 0.077 0.000 1.077 163 H CA 1.070 57.132 56.048 0.023 0.000 1.294 163 H CB 0.260 30.026 29.762 0.008 0.000 1.371 163 H HN 0.418 nan 8.280 nan 0.000 0.491 164 A N 1.228 124.168 122.820 0.201 0.000 1.873 164 A HA -0.297 4.023 4.320 0.000 0.000 0.218 164 A C 2.226 179.874 177.584 0.107 0.000 1.193 164 A CA 2.075 54.195 52.037 0.138 0.000 0.629 164 A CB -0.768 18.285 19.000 0.090 0.000 0.826 164 A HN 0.608 nan 8.150 nan 0.000 0.447 165 E N -1.200 119.041 120.200 0.069 0.000 2.049 165 E HA -0.241 4.109 4.350 0.000 0.000 0.198 165 E C 1.698 178.223 176.600 -0.125 0.000 1.007 165 E CA 1.827 58.199 56.400 -0.048 0.000 0.809 165 E CB -0.305 29.330 29.700 -0.108 0.000 0.749 165 E HN 0.608 nan 8.360 nan 0.000 0.450 166 F N 0.293 120.228 119.950 -0.026 0.000 2.456 166 F HA 0.077 4.604 4.527 0.000 0.000 0.298 166 F C 2.303 178.127 175.800 0.039 0.000 1.104 166 F CA 0.764 58.736 58.000 -0.047 0.000 1.435 166 F CB -0.264 38.573 39.000 -0.271 0.000 1.078 166 F HN 0.142 nan 8.300 nan 0.000 0.546 167 A N 0.395 123.304 122.820 0.149 0.000 1.898 167 A HA -0.113 4.207 4.320 0.000 0.000 0.216 167 A C 2.220 179.802 177.584 -0.003 0.000 1.181 167 A CA 1.425 53.467 52.037 0.010 0.000 0.620 167 A CB -0.926 18.127 19.000 0.088 0.000 0.819 167 A HN 0.355 nan 8.150 nan 0.000 0.442 168 I N -0.907 119.750 120.570 0.146 0.000 2.252 168 I HA -0.244 3.926 4.170 0.000 0.000 0.245 168 I C 2.717 178.916 176.117 0.137 0.000 1.102 168 I CA 1.270 62.695 61.300 0.207 0.000 1.385 168 I CB -0.324 37.756 38.000 0.133 0.000 1.064 168 I HN 0.268 nan 8.210 nan 0.000 0.414 169 R N 0.721 121.276 120.500 0.091 0.000 2.120 169 R HA -0.108 4.232 4.340 0.000 0.000 0.234 169 R C 2.416 178.751 176.300 0.059 0.000 1.123 169 R CA 1.320 57.474 56.100 0.090 0.000 0.975 169 R CB -0.397 29.993 30.300 0.150 0.000 0.866 169 R HN 0.372 nan 8.270 nan 0.000 0.446 170 A N 0.661 123.539 122.820 0.097 0.000 1.873 170 A HA -0.124 4.196 4.320 0.000 0.000 0.215 170 A C 1.772 179.276 177.584 -0.134 0.000 1.186 170 A CA 1.079 53.071 52.037 -0.076 0.000 0.616 170 A CB -0.484 18.472 19.000 -0.074 0.000 0.823 170 A HN 0.163 nan 8.150 nan 0.000 0.442 171 F N 0.334 120.295 119.950 0.019 0.000 2.186 171 F HA -0.059 4.468 4.527 0.000 0.000 0.299 171 F C 2.218 177.989 175.800 -0.048 0.000 1.090 171 F CA 1.494 59.481 58.000 -0.022 0.000 1.307 171 F CB -0.370 38.629 39.000 -0.002 0.000 1.019 171 F HN 0.136 nan 8.300 nan 0.000 0.489 172 K N -0.275 120.209 120.400 0.139 0.000 2.209 172 K HA -0.034 4.286 4.320 0.000 0.000 0.204 172 K C 1.859 178.451 176.600 -0.014 0.000 1.048 172 K CA 0.989 57.306 56.287 0.049 0.000 0.940 172 K CB -0.294 32.222 32.500 0.027 0.000 0.729 172 K HN 0.191 nan 8.250 nan 0.000 0.451 173 A N 0.345 123.128 122.820 -0.061 0.000 2.278 173 A HA 0.221 4.541 4.320 0.000 0.000 0.212 173 A C 1.132 178.654 177.584 -0.103 0.000 1.213 173 A CA 0.580 52.540 52.037 -0.127 0.000 0.840 173 A CB -0.279 18.565 19.000 -0.261 0.000 0.866 173 A HN 0.363 nan 8.150 nan 0.000 0.489 174 G N -0.173 108.597 108.800 -0.049 0.000 2.176 174 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 174 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 174 G C -0.057 174.785 174.900 -0.097 0.000 1.024 174 G CA 0.542 45.611 45.100 -0.053 0.000 0.755 174 G HN 0.431 nan 8.290 nan 0.000 0.507 175 K N -0.201 120.141 120.400 -0.097 0.000 2.221 175 K HA 0.593 4.913 4.320 0.000 0.000 0.243 175 K C 0.201 176.736 176.600 -0.107 0.000 0.968 175 K CA -0.954 55.254 56.287 -0.132 0.000 0.846 175 K CB 1.025 33.439 32.500 -0.143 0.000 1.141 175 K HN 0.403 nan 8.250 nan 0.000 0.434 176 H N -0.780 118.314 119.070 0.040 0.000 2.603 176 H HA 0.357 4.913 4.556 0.000 0.000 0.370 176 H C -0.334 174.994 175.328 -0.001 0.000 1.225 176 H CA -0.238 55.897 56.048 0.145 0.000 1.410 176 H CB 0.920 30.798 29.762 0.193 0.000 1.495 176 H HN 0.037 nan 8.280 nan 0.000 0.602 177 V N 2.323 122.331 119.914 0.157 0.000 2.577 177 V HA 0.164 4.285 4.120 0.000 0.000 0.303 177 V C -0.653 175.500 176.094 0.099 0.000 1.042 177 V CA -0.747 61.542 62.300 -0.020 0.000 0.872 177 V CB 1.580 33.142 31.823 -0.435 0.000 0.998 177 V HN 0.627 nan 8.190 nan 0.000 0.423 178 M N 5.864 125.512 119.600 0.081 0.000 2.088 178 M HA 0.633 5.113 4.480 0.000 0.000 0.346 178 M C -0.921 175.364 176.300 -0.025 0.000 1.111 178 M CA 0.199 55.466 55.300 -0.055 0.000 1.017 178 M CB 0.869 33.304 32.600 -0.274 0.000 1.568 178 M HN 0.775 nan 8.290 nan 0.000 0.445 179 C N 5.291 124.578 119.300 -0.021 0.000 2.441 179 C HA 0.596 5.056 4.460 0.000 0.000 0.318 179 C C -0.055 174.898 174.990 -0.063 0.000 1.222 179 C CA -0.621 58.376 59.018 -0.035 0.000 1.474 179 C CB 1.220 28.925 27.740 -0.059 0.000 2.125 179 C HN 0.889 nan 8.230 nan 0.000 0.479 180 E N 2.713 122.858 120.200 -0.091 0.000 2.409 180 E HA 0.217 4.567 4.350 0.000 0.000 0.257 180 E C -0.213 176.348 176.600 -0.065 0.000 1.150 180 E CA 0.213 56.596 56.400 -0.028 0.000 0.942 180 E CB 0.780 30.506 29.700 0.043 0.000 0.979 180 E HN 0.727 nan 8.360 nan 0.000 0.447 181 K N 1.350 121.691 120.400 -0.098 0.000 2.098 181 K HA 0.447 4.767 4.320 0.000 0.000 0.261 181 K C -2.439 174.210 176.600 0.081 0.000 0.987 181 K CA -1.953 54.258 56.287 -0.126 0.000 0.916 181 K CB -0.427 31.790 32.500 -0.473 0.000 1.039 181 K HN 0.103 nan 8.250 nan 0.000 0.455 182 P HA 0.002 nan 4.420 nan 0.000 0.275 182 P C 0.477 177.857 177.300 0.133 0.000 1.228 182 P CA -0.455 62.673 63.100 0.047 0.000 0.786 182 P CB 0.932 32.657 31.700 0.042 0.000 0.927 183 M N 1.862 121.523 119.600 0.101 0.000 2.151 183 M HA -0.198 4.282 4.480 0.000 0.000 0.256 183 M C 0.602 177.041 176.300 0.232 0.000 1.072 183 M CA 2.553 57.950 55.300 0.162 0.000 1.090 183 M CB -0.299 32.368 32.600 0.111 0.000 1.294 183 M HN 0.587 nan 8.290 nan 0.000 0.415 184 A N -1.982 120.898 122.820 0.100 0.000 2.529 184 A HA 0.473 4.793 4.320 0.000 0.000 0.296 184 A C 0.349 177.928 177.584 -0.009 0.000 1.205 184 A CA 0.005 52.062 52.037 0.034 0.000 0.671 184 A CB 0.324 19.359 19.000 0.058 0.000 1.301 184 A HN 0.403 nan 8.150 nan 0.000 0.450 185 T N -1.662 112.879 114.554 -0.022 0.000 3.145 185 T HA 0.466 4.816 4.350 0.000 0.000 0.255 185 T C 0.353 175.061 174.700 0.013 0.000 1.039 185 T CA 0.723 62.822 62.100 -0.001 0.000 0.928 185 T CB -0.901 67.961 68.868 -0.010 0.000 1.029 185 T HN 1.903 nan 8.240 nan 0.000 0.554 186 S N -0.838 114.866 115.700 0.006 0.000 2.547 186 S HA 0.508 4.978 4.470 0.000 0.000 0.270 186 S C 0.582 175.175 174.600 -0.012 0.000 1.150 186 S CA -0.599 57.601 58.200 0.000 0.000 0.850 186 S CB 1.539 64.738 63.200 -0.002 0.000 1.118 186 S HN -0.114 nan 8.310 nan 0.000 0.461 187 V N 2.049 121.943 119.914 -0.033 0.000 2.358 187 V HA -0.081 4.039 4.120 0.000 0.000 0.246 187 V C 3.042 179.108 176.094 -0.046 0.000 1.047 187 V CA 2.498 64.761 62.300 -0.060 0.000 1.035 187 V CB -1.524 30.233 31.823 -0.110 0.000 0.658 187 V HN 1.048 nan 8.190 nan 0.000 0.452 188 A N -0.143 122.655 122.820 -0.036 0.000 1.940 188 A HA -0.279 4.041 4.320 0.000 0.000 0.219 188 A C 1.985 179.565 177.584 -0.007 0.000 1.176 188 A CA 2.153 54.175 52.037 -0.025 0.000 0.631 188 A CB -0.634 18.354 19.000 -0.020 0.000 0.814 188 A HN 0.527 nan 8.150 nan 0.000 0.446 189 D N -0.732 119.669 120.400 0.002 0.000 2.178 189 D HA -0.096 4.544 4.640 0.000 0.000 0.202 189 D C 1.958 178.281 176.300 0.038 0.000 0.974 189 D CA 1.106 55.119 54.000 0.021 0.000 0.841 189 D CB -0.497 40.318 40.800 0.024 0.000 0.953 189 D HN 0.460 nan 8.370 nan 0.000 0.478 190 C N 0.162 119.478 119.300 0.028 0.000 2.446 190 C HA -0.101 4.359 4.460 0.000 0.000 0.277 190 C C 2.645 177.658 174.990 0.037 0.000 1.275 190 C CA 0.433 59.476 59.018 0.042 0.000 1.727 190 C CB -0.703 27.049 27.740 0.020 0.000 2.010 190 C HN 0.316 nan 8.230 nan 0.000 0.486 191 Q N 0.980 120.785 119.800 0.009 0.000 2.119 191 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 191 Q C 2.306 178.313 176.000 0.012 0.000 0.972 191 Q CA 1.592 57.397 55.803 0.002 0.000 0.847 191 Q CB -0.331 28.396 28.738 -0.018 0.000 0.903 191 Q HN 0.557 nan 8.270 nan 0.000 0.433 192 R N -0.785 119.727 120.500 0.021 0.000 2.096 192 R HA -0.090 4.250 4.340 0.000 0.000 0.235 192 R C 2.346 178.680 176.300 0.056 0.000 1.127 192 R CA 1.745 57.863 56.100 0.029 0.000 0.968 192 R CB -0.301 30.018 30.300 0.032 0.000 0.861 192 R HN 0.369 nan 8.270 nan 0.000 0.440 193 M N 0.091 119.746 119.600 0.091 0.000 2.132 193 M HA -0.137 4.343 4.480 0.000 0.000 0.263 193 M C 2.232 178.589 176.300 0.094 0.000 1.065 193 M CA 1.623 57.024 55.300 0.169 0.000 1.122 193 M CB -0.209 32.511 32.600 0.201 0.000 1.365 193 M HN 0.097 nan 8.290 nan 0.000 0.411 194 I N 0.273 120.868 120.570 0.042 0.000 2.179 194 I HA -0.313 3.857 4.170 0.000 0.000 0.242 194 I C 1.827 177.888 176.117 -0.093 0.000 1.088 194 I CA 1.204 62.493 61.300 -0.019 0.000 1.357 194 I CB -0.579 37.427 38.000 0.009 0.000 1.051 194 I HN 0.263 nan 8.210 nan 0.000 0.409 195 D N 1.129 121.494 120.400 -0.059 0.000 2.123 195 D HA -0.172 4.468 4.640 0.000 0.000 0.196 195 D C 2.228 178.455 176.300 -0.122 0.000 0.992 195 D CA 1.638 55.595 54.000 -0.072 0.000 0.833 195 D CB -0.251 40.528 40.800 -0.035 0.000 0.954 195 D HN 0.360 nan 8.370 nan 0.000 0.455 196 A N 0.760 123.510 122.820 -0.118 0.000 1.969 196 A HA 0.017 4.337 4.320 0.000 0.000 0.218 196 A C 2.272 179.545 177.584 -0.520 0.000 1.169 196 A CA 1.987 53.939 52.037 -0.143 0.000 0.635 196 A CB -0.571 18.481 19.000 0.087 0.000 0.810 196 A HN 0.235 nan 8.150 nan 0.000 0.445 197 A N -0.059 122.206 122.820 -0.925 0.000 1.898 197 A HA -0.117 4.203 4.320 0.000 0.000 0.216 197 A C 2.110 179.351 177.584 -0.571 0.000 1.181 197 A CA 1.688 52.876 52.037 -1.414 0.000 0.620 197 A CB -0.386 17.993 19.000 -1.036 0.000 0.819 197 A HN 0.516 nan 8.150 nan 0.000 0.442 198 K N -0.261 119.942 120.400 -0.329 0.000 2.057 198 K HA -0.047 4.273 4.320 0.000 0.000 0.207 198 K C 2.267 178.779 176.600 -0.147 0.000 1.049 198 K CA 1.116 57.296 56.287 -0.178 0.000 0.931 198 K CB -0.313 32.118 32.500 -0.114 0.000 0.714 198 K HN 0.427 nan 8.250 nan 0.000 0.440 199 A N 1.226 123.956 122.820 -0.150 0.000 1.972 199 A HA -0.068 4.252 4.320 0.000 0.000 0.219 199 A C 2.174 179.705 177.584 -0.090 0.000 1.169 199 A CA 1.784 53.763 52.037 -0.097 0.000 0.635 199 A CB -0.406 18.550 19.000 -0.074 0.000 0.810 199 A HN 0.330 nan 8.150 nan 0.000 0.446 200 A N -1.319 121.423 122.820 -0.131 0.000 2.275 200 A HA 0.275 4.595 4.320 0.000 0.000 0.212 200 A C 0.921 178.454 177.584 -0.084 0.000 1.201 200 A CA 0.782 52.771 52.037 -0.079 0.000 0.843 200 A CB -0.516 18.475 19.000 -0.016 0.000 0.873 200 A HN 0.762 nan 8.150 nan 0.000 0.492 201 N N -0.835 117.801 118.700 -0.108 0.000 2.740 201 N HA -0.144 4.596 4.740 0.000 0.000 0.248 201 N C -0.731 174.747 175.510 -0.053 0.000 1.062 201 N CA 1.016 54.025 53.050 -0.069 0.000 0.704 201 N CB -0.920 37.544 38.487 -0.038 0.000 0.968 201 N HN 0.377 nan 8.380 nan 0.000 0.547 202 K N 0.474 120.823 120.400 -0.086 0.000 2.340 202 K HA 0.422 4.743 4.320 0.000 0.000 0.244 202 K C 0.108 176.800 176.600 0.152 0.000 0.973 202 K CA -0.648 55.632 56.287 -0.011 0.000 0.828 202 K CB 1.118 33.633 32.500 0.024 0.000 1.226 202 K HN 0.155 nan 8.250 nan 0.000 0.437 203 K N 0.983 121.657 120.400 0.458 0.000 2.144 203 K HA 0.340 4.660 4.320 0.000 0.000 0.270 203 K C -0.406 176.457 176.600 0.437 0.000 1.005 203 K CA -0.784 55.718 56.287 0.359 0.000 0.932 203 K CB 0.638 33.315 32.500 0.296 0.000 1.021 203 K HN 0.172 nan 8.250 nan 0.000 0.462 204 L N 3.892 125.309 121.223 0.324 0.000 2.342 204 L HA 0.443 4.783 4.340 0.000 0.000 0.276 204 L C -1.139 175.877 176.870 0.244 0.000 0.997 204 L CA -0.228 54.840 54.840 0.381 0.000 0.838 204 L CB 1.358 43.639 42.059 0.370 0.000 1.224 204 L HN 0.697 nan 8.230 nan 0.000 0.416 205 M N 5.023 124.745 119.600 0.202 0.000 2.393 205 M HA 0.576 5.056 4.480 0.000 0.000 0.316 205 M C -1.423 174.940 176.300 0.106 0.000 1.087 205 M CA -0.689 54.709 55.300 0.164 0.000 0.937 205 M CB 1.542 34.224 32.600 0.136 0.000 1.668 205 M HN 0.415 nan 8.290 nan 0.000 0.438 206 I N 2.930 123.577 120.570 0.128 0.000 2.437 206 I HA 0.306 4.476 4.170 0.000 0.000 0.298 206 I C 1.098 177.174 176.117 -0.069 0.000 0.984 206 I CA -0.552 60.752 61.300 0.006 0.000 1.214 206 I CB 1.171 39.176 38.000 0.008 0.000 1.365 206 I HN 0.910 nan 8.210 nan 0.000 0.469 207 G N 5.873 114.576 108.800 -0.162 0.000 3.090 207 G HA2 -0.006 3.955 3.960 0.000 0.000 0.259 207 G HA3 -0.006 3.955 3.960 0.000 0.000 0.259 207 G C -0.364 174.444 174.900 -0.153 0.000 0.797 207 G CA -0.025 45.030 45.100 -0.075 0.000 2.032 207 G HN 0.442 nan 8.290 nan 0.000 0.614 208 Y N 1.034 121.326 120.300 -0.013 0.000 2.821 208 Y HA 0.154 4.704 4.550 0.000 0.000 0.331 208 Y C 2.093 177.981 175.900 -0.020 0.000 1.251 208 Y CA -1.162 56.819 58.100 -0.198 0.000 1.494 208 Y CB 0.312 38.279 38.460 -0.822 0.000 1.493 208 Y HN 0.590 nan 8.280 nan 0.000 0.496 209 R N -1.388 119.255 120.500 0.238 0.000 2.139 209 R HA -0.193 4.148 4.340 0.000 0.000 0.243 209 R C 1.325 177.735 176.300 0.183 0.000 1.145 209 R CA 1.965 58.198 56.100 0.222 0.000 0.976 209 R CB -1.246 29.106 30.300 0.088 0.000 0.866 209 R HN 0.490 nan 8.270 nan 0.000 0.449 210 C N 0.789 120.211 119.300 0.202 0.000 2.449 210 C HA 0.008 4.469 4.460 0.000 0.000 0.283 210 C C 1.806 176.788 174.990 -0.012 0.000 1.453 210 C CA 0.344 59.457 59.018 0.159 0.000 1.779 210 C CB -1.502 26.459 27.740 0.368 0.000 1.779 210 C HN 0.557 nan 8.230 nan 0.000 0.546 211 H N -2.165 116.724 119.070 -0.301 0.000 2.556 211 H HA -0.018 4.538 4.556 0.000 0.000 0.268 211 H C 0.290 174.924 175.328 -1.157 0.000 0.996 211 H CA 0.707 56.270 56.048 -0.809 0.000 1.157 211 H CB 0.160 29.360 29.762 -0.937 0.000 1.355 211 H HN 0.613 nan 8.280 nan 0.000 0.597 212 Y N -0.626 119.658 120.300 -0.026 0.000 2.809 212 Y HA 0.137 4.687 4.550 0.000 0.000 0.251 212 Y C -0.436 175.424 175.900 -0.067 0.000 1.136 212 Y CA -0.845 57.213 58.100 -0.069 0.000 1.185 212 Y CB 0.410 38.819 38.460 -0.085 0.000 1.260 212 Y HN 0.017 nan 8.280 nan 0.000 0.576 213 D N 1.161 121.565 120.400 0.006 0.000 2.274 213 D HA 0.268 4.908 4.640 0.000 0.000 0.239 213 D C -1.908 174.390 176.300 -0.003 0.000 1.104 213 D CA -2.179 51.818 54.000 -0.005 0.000 0.840 213 D CB 1.792 42.588 40.800 -0.007 0.000 1.100 213 D HN -0.120 nan 8.370 nan 0.000 0.477 214 P HA -0.235 nan 4.420 nan 0.000 0.217 214 P C 1.403 178.711 177.300 0.015 0.000 1.158 214 P CA 1.442 64.552 63.100 0.016 0.000 0.887 214 P CB 0.087 31.805 31.700 0.029 0.000 0.792 215 M N -1.860 117.752 119.600 0.021 0.000 2.254 215 M HA -0.085 4.395 4.480 0.000 0.000 0.265 215 M C 1.607 177.931 176.300 0.039 0.000 1.066 215 M CA 1.585 56.901 55.300 0.027 0.000 1.123 215 M CB -1.917 30.699 32.600 0.026 0.000 1.388 215 M HN -0.039 nan 8.290 nan 0.000 0.425 216 N N -0.022 118.703 118.700 0.042 0.000 2.216 216 N HA -0.084 4.656 4.740 0.000 0.000 0.183 216 N C 1.674 177.195 175.510 0.018 0.000 1.017 216 N CA 0.848 53.944 53.050 0.077 0.000 0.861 216 N CB 0.032 38.567 38.487 0.080 0.000 0.986 216 N HN 0.127 nan 8.380 nan 0.000 0.428 217 R N 0.576 121.055 120.500 -0.034 0.000 2.115 217 R HA 0.108 4.448 4.340 0.000 0.000 0.230 217 R C 1.909 178.201 176.300 -0.013 0.000 1.111 217 R CA 0.883 56.950 56.100 -0.055 0.000 0.976 217 R CB -1.005 29.258 30.300 -0.062 0.000 0.870 217 R HN 0.247 nan 8.270 nan 0.000 0.445 218 A N 1.133 123.957 122.820 0.007 0.000 1.930 218 A HA 0.015 4.335 4.320 0.000 0.000 0.217 218 A C 2.361 179.959 177.584 0.023 0.000 1.175 218 A CA 1.581 53.626 52.037 0.014 0.000 0.627 218 A CB -0.487 18.524 19.000 0.018 0.000 0.815 218 A HN 0.303 nan 8.150 nan 0.000 0.443 219 A N -0.509 122.337 122.820 0.043 0.000 1.877 219 A HA 0.000 4.320 4.320 0.000 0.000 0.216 219 A C 2.217 179.833 177.584 0.053 0.000 1.186 219 A CA 1.745 53.817 52.037 0.059 0.000 0.620 219 A CB -0.958 18.105 19.000 0.105 0.000 0.822 219 A HN 0.367 nan 8.150 nan 0.000 0.443 220 V N 0.313 120.264 119.914 0.061 0.000 2.343 220 V HA -0.282 3.838 4.120 0.000 0.000 0.247 220 V C 2.562 178.664 176.094 0.014 0.000 1.051 220 V CA 2.448 64.777 62.300 0.047 0.000 1.036 220 V CB -0.635 31.205 31.823 0.028 0.000 0.654 220 V HN 0.705 nan 8.190 nan 0.000 0.451 221 K N 0.421 120.825 120.400 0.006 0.000 2.026 221 K HA -0.206 4.114 4.320 0.000 0.000 0.208 221 K C 2.150 178.750 176.600 -0.000 0.000 1.048 221 K CA 1.987 58.274 56.287 0.000 0.000 0.929 221 K CB -0.259 32.241 32.500 -0.001 0.000 0.713 221 K HN 0.525 nan 8.250 nan 0.000 0.439 222 L N -0.597 120.628 121.223 0.003 0.000 2.201 222 L HA -0.033 4.307 4.340 0.000 0.000 0.212 222 L C 1.922 178.788 176.870 -0.008 0.000 1.105 222 L CA 1.447 56.286 54.840 -0.002 0.000 0.775 222 L CB -0.445 41.615 42.059 0.002 0.000 0.913 222 L HN 0.112 nan 8.230 nan 0.000 0.440 223 I N -0.442 120.123 120.570 -0.009 0.000 2.202 223 I HA -0.148 4.023 4.170 0.000 0.000 0.242 223 I C 2.539 178.640 176.117 -0.027 0.000 1.091 223 I CA 0.787 62.073 61.300 -0.023 0.000 1.368 223 I CB -0.348 37.633 38.000 -0.032 0.000 1.058 223 I HN 0.260 nan 8.210 nan 0.000 0.410 224 R N 1.104 121.592 120.500 -0.020 0.000 2.189 224 R HA -0.112 4.229 4.340 0.000 0.000 0.223 224 R C 1.520 177.811 176.300 -0.015 0.000 1.092 224 R CA 0.882 56.971 56.100 -0.018 0.000 0.989 224 R CB -0.622 29.672 30.300 -0.009 0.000 0.876 224 R HN 0.542 nan 8.270 nan 0.000 0.457 225 E N 0.351 120.543 120.200 -0.013 0.000 2.502 225 E HA -0.002 4.348 4.350 0.000 0.000 0.194 225 E C 0.083 176.674 176.600 -0.015 0.000 1.062 225 E CA -0.217 56.176 56.400 -0.012 0.000 0.867 225 E CB -0.161 29.533 29.700 -0.010 0.000 0.888 225 E HN 0.320 nan 8.360 nan 0.000 0.510 226 N N 0.989 119.677 118.700 -0.020 0.000 2.776 226 N HA -0.262 4.478 4.740 0.000 0.000 0.250 226 N C 0.660 176.157 175.510 -0.021 0.000 1.112 226 N CA 0.146 53.183 53.050 -0.022 0.000 0.733 226 N CB -0.576 37.899 38.487 -0.020 0.000 1.097 226 N HN 0.280 nan 8.380 nan 0.000 0.558 227 Q N -0.037 119.751 119.800 -0.019 0.000 2.364 227 Q HA -0.023 4.317 4.340 0.000 0.000 0.207 227 Q C 1.781 177.769 176.000 -0.020 0.000 0.970 227 Q CA 0.911 56.703 55.803 -0.019 0.000 0.888 227 Q CB 0.172 28.901 28.738 -0.016 0.000 0.951 227 Q HN 0.626 nan 8.270 nan 0.000 0.469 228 L N -1.151 120.058 121.223 -0.023 0.000 2.590 228 L HA 0.252 4.592 4.340 0.000 0.000 0.227 228 L C 1.058 177.912 176.870 -0.026 0.000 1.099 228 L CA 0.208 55.033 54.840 -0.024 0.000 0.872 228 L CB -0.031 42.010 42.059 -0.030 0.000 1.088 228 L HN 0.248 nan 8.230 nan 0.000 0.479 229 G N 1.402 110.185 108.800 -0.027 0.000 2.584 229 G HA2 -0.309 3.652 3.960 0.000 0.000 0.229 229 G HA3 -0.309 3.652 3.960 0.000 0.000 0.229 229 G C -0.248 174.632 174.900 -0.033 0.000 1.320 229 G CA -0.316 44.768 45.100 -0.026 0.000 0.891 229 G HN 0.195 nan 8.290 nan 0.000 0.573 230 K N 0.466 120.848 120.400 -0.031 0.000 2.412 230 K HA 0.382 4.702 4.320 0.000 0.000 0.284 230 K C 0.735 177.307 176.600 -0.046 0.000 1.046 230 K CA -0.337 55.928 56.287 -0.037 0.000 0.999 230 K CB -0.188 32.295 32.500 -0.029 0.000 0.941 230 K HN 0.453 nan 8.250 nan 0.000 0.474 231 L N 3.934 125.118 121.223 -0.065 0.000 2.367 231 L HA 0.203 4.543 4.340 0.000 0.000 0.275 231 L C 1.273 178.096 176.870 -0.078 0.000 1.129 231 L CA -0.057 54.731 54.840 -0.085 0.000 0.839 231 L CB 1.046 43.028 42.059 -0.130 0.000 1.133 231 L HN 0.986 nan 8.230 nan 0.000 0.453 232 G N 2.836 111.597 108.800 -0.066 0.000 2.599 232 G HA2 0.255 4.215 3.960 0.000 0.000 0.196 232 G HA3 0.255 4.215 3.960 0.000 0.000 0.196 232 G C -0.185 174.694 174.900 -0.035 0.000 1.148 232 G CA 0.040 45.114 45.100 -0.044 0.000 0.809 232 G HN 0.429 nan 8.290 nan 0.000 0.764 233 M N 1.764 121.337 119.600 -0.046 0.000 2.238 233 M HA 0.631 5.111 4.480 0.000 0.000 0.278 233 M C -1.846 174.411 176.300 -0.072 0.000 1.040 233 M CA -0.657 54.628 55.300 -0.026 0.000 0.969 233 M CB 2.187 34.797 32.600 0.018 0.000 1.694 233 M HN -0.176 nan 8.290 nan 0.000 0.472 234 V N 3.700 123.547 119.914 -0.112 0.000 2.513 234 V HA 0.810 4.930 4.120 0.000 0.000 0.299 234 V C -0.325 175.602 176.094 -0.278 0.000 1.035 234 V CA -0.462 61.727 62.300 -0.185 0.000 0.889 234 V CB 2.213 33.889 31.823 -0.245 0.000 0.988 234 V HN 0.873 nan 8.190 nan 0.000 0.440 235 T N 2.833 117.200 114.554 -0.312 0.000 2.861 235 T HA 0.710 5.060 4.350 0.000 0.000 0.287 235 T C -0.239 174.298 174.700 -0.272 0.000 1.003 235 T CA -0.579 61.223 62.100 -0.497 0.000 0.977 235 T CB 1.742 70.335 68.868 -0.460 0.000 0.996 235 T HN 0.935 nan 8.240 nan 0.000 0.448 236 T N -0.144 114.235 114.554 -0.291 0.000 2.909 236 T HA 0.751 5.101 4.350 0.000 0.000 0.299 236 T C -1.907 172.765 174.700 -0.048 0.000 1.073 236 T CA -0.833 61.236 62.100 -0.051 0.000 0.999 236 T CB 2.232 70.988 68.868 -0.187 0.000 1.098 236 T HN 0.396 nan 8.240 nan 0.000 0.477 237 D N 1.896 122.375 120.400 0.132 0.000 2.970 237 D HA 0.369 5.009 4.640 0.000 0.000 0.230 237 D C -1.186 175.195 176.300 0.135 0.000 1.276 237 D CA -0.546 53.493 54.000 0.064 0.000 0.910 237 D CB 2.025 42.832 40.800 0.011 0.000 1.590 237 D HN 0.574 nan 8.370 nan 0.000 0.551 238 N N 1.010 119.796 118.700 0.143 0.000 2.480 238 N HA 0.405 5.145 4.740 0.000 0.000 0.289 238 N C -1.264 174.303 175.510 0.095 0.000 1.073 238 N CA -0.408 52.723 53.050 0.134 0.000 0.885 238 N CB 2.144 40.779 38.487 0.248 0.000 1.421 238 N HN 0.178 nan 8.380 nan 0.000 0.503 239 S N 0.951 116.684 115.700 0.056 0.000 2.588 239 S HA 0.607 5.077 4.470 0.000 0.000 0.275 239 S C -1.525 173.113 174.600 0.064 0.000 1.130 239 S CA -0.793 57.447 58.200 0.067 0.000 0.855 239 S CB 2.917 66.149 63.200 0.053 0.000 1.116 239 S HN 0.433 nan 8.310 nan 0.000 0.472 240 D N 0.685 121.151 120.400 0.111 0.000 2.747 240 D HA 0.174 4.814 4.640 0.000 0.000 0.218 240 D C -1.249 175.129 176.300 0.131 0.000 1.230 240 D CA -0.322 53.731 54.000 0.090 0.000 0.774 240 D CB 2.092 42.929 40.800 0.062 0.000 1.667 240 D HN 0.313 nan 8.370 nan 0.000 0.499 241 V N 2.999 122.963 119.914 0.082 0.000 2.485 241 V HA 0.038 4.158 4.120 0.000 0.000 0.287 241 V C 0.916 177.028 176.094 0.030 0.000 1.022 241 V CA 0.073 62.421 62.300 0.081 0.000 1.067 241 V CB 0.569 32.423 31.823 0.052 0.000 0.967 241 V HN 0.509 nan 8.190 nan 0.000 0.479 242 M N 5.645 125.259 119.600 0.022 0.000 2.227 242 M HA 0.232 4.712 4.480 0.000 0.000 0.349 242 M C -0.377 175.844 176.300 -0.132 0.000 1.443 242 M CA 0.015 55.223 55.300 -0.153 0.000 1.110 242 M CB 0.186 32.635 32.600 -0.252 0.000 1.773 242 M HN 0.644 nan 8.290 nan 0.000 0.463 243 D N 4.245 124.556 120.400 -0.148 0.000 2.461 243 D HA 0.144 4.784 4.640 0.000 0.000 0.240 243 D C 0.564 176.777 176.300 -0.144 0.000 1.094 243 D CA -0.151 53.779 54.000 -0.117 0.000 0.868 243 D CB 0.971 41.726 40.800 -0.074 0.000 1.062 243 D HN 0.743 nan 8.370 nan 0.000 0.530 244 Q N 2.756 122.461 119.800 -0.159 0.000 2.500 244 Q HA -0.102 4.238 4.340 0.000 0.000 0.213 244 Q C -0.117 175.819 176.000 -0.107 0.000 0.974 244 Q CA 0.747 56.456 55.803 -0.156 0.000 0.918 244 Q CB 0.016 28.652 28.738 -0.170 0.000 0.980 244 Q HN 0.339 nan 8.270 nan 0.000 0.505 245 N N 1.178 119.828 118.700 -0.084 0.000 2.353 245 N HA -0.020 4.720 4.740 0.000 0.000 0.185 245 N C -0.386 175.097 175.510 -0.044 0.000 1.098 245 N CA 0.219 53.236 53.050 -0.055 0.000 0.872 245 N CB 0.206 38.667 38.487 -0.043 0.000 0.970 245 N HN 0.287 nan 8.380 nan 0.000 0.467 246 D N 2.166 122.532 120.400 -0.058 0.000 2.325 246 D HA 0.085 4.725 4.640 0.000 0.000 0.251 246 D C -1.352 174.925 176.300 -0.039 0.000 1.196 246 D CA -2.006 51.969 54.000 -0.041 0.000 0.866 246 D CB 1.783 42.551 40.800 -0.053 0.000 1.101 246 D HN 0.029 nan 8.370 nan 0.000 0.476 247 P HA -0.194 nan 4.420 nan 0.000 0.217 247 P C 0.987 178.318 177.300 0.052 0.000 1.148 247 P CA 1.087 64.203 63.100 0.026 0.000 0.828 247 P CB 0.203 31.930 31.700 0.045 0.000 0.783 248 A N -0.169 122.679 122.820 0.046 0.000 2.015 248 A HA -0.158 4.162 4.320 0.000 0.000 0.219 248 A C 2.262 179.723 177.584 -0.205 0.000 1.163 248 A CA 1.247 53.333 52.037 0.081 0.000 0.646 248 A CB -0.844 18.218 19.000 0.104 0.000 0.806 248 A HN 0.118 nan 8.150 nan 0.000 0.448 249 Q N -0.386 119.269 119.800 -0.242 0.000 2.331 249 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 249 Q C 1.902 177.656 176.000 -0.409 0.000 0.944 249 Q CA 0.918 56.477 55.803 -0.406 0.000 0.892 249 Q CB -0.337 28.223 28.738 -0.297 0.000 0.983 249 Q HN 0.815 nan 8.270 nan 0.000 0.482 250 Q N 0.095 119.760 119.800 -0.226 0.000 2.135 250 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 250 Q C 1.907 177.868 176.000 -0.065 0.000 0.981 250 Q CA 1.611 57.343 55.803 -0.118 0.000 0.856 250 Q CB -0.263 28.464 28.738 -0.019 0.000 0.902 250 Q HN 0.637 nan 8.270 nan 0.000 0.425 251 W N 0.135 121.420 121.300 -0.025 0.000 2.584 251 W HA 0.057 4.717 4.660 0.000 0.000 0.264 251 W C 1.017 177.531 176.519 -0.008 0.000 1.264 251 W CA 0.068 57.402 57.345 -0.019 0.000 1.306 251 W CB -0.359 29.089 29.460 -0.019 0.000 1.110 251 W HN 0.016 nan 8.180 nan 0.000 0.606 252 R N 1.048 121.107 120.500 -0.734 0.000 2.237 252 R HA 0.014 4.354 4.340 0.000 0.000 0.219 252 R C 2.076 178.266 176.300 -0.184 0.000 1.080 252 R CA 0.920 56.637 56.100 -0.639 0.000 0.995 252 R CB -0.231 29.563 30.300 -0.843 0.000 0.875 252 R HN 0.283 nan 8.270 nan 0.000 0.462 253 L N 0.265 121.400 121.223 -0.148 0.000 2.592 253 L HA 0.107 4.447 4.340 0.000 0.000 0.227 253 L C 0.366 177.241 176.870 0.008 0.000 1.127 253 L CA 0.093 54.898 54.840 -0.058 0.000 0.884 253 L CB 0.053 42.040 42.059 -0.119 0.000 1.065 253 L HN -0.062 nan 8.230 nan 0.000 0.457 254 R N 0.488 121.017 120.500 0.048 0.000 2.229 254 R HA 0.190 4.530 4.340 0.000 0.000 0.332 254 R C 0.754 177.109 176.300 0.091 0.000 0.989 254 R CA -0.345 55.798 56.100 0.071 0.000 0.842 254 R CB 1.586 31.945 30.300 0.098 0.000 1.119 254 R HN -0.052 nan 8.270 nan 0.000 0.456 255 R N 2.191 122.725 120.500 0.056 0.000 2.091 255 R HA -0.180 4.160 4.340 0.000 0.000 0.238 255 R C 1.703 178.034 176.300 0.052 0.000 1.136 255 R CA 1.992 58.119 56.100 0.044 0.000 0.959 255 R CB -0.033 30.271 30.300 0.007 0.000 0.856 255 R HN 0.713 nan 8.270 nan 0.000 0.437 256 E N -0.459 119.768 120.200 0.045 0.000 2.110 256 E HA -0.184 4.167 4.350 0.000 0.000 0.193 256 E C 1.668 178.294 176.600 0.043 0.000 0.988 256 E CA 1.313 57.733 56.400 0.033 0.000 0.804 256 E CB 0.007 29.720 29.700 0.023 0.000 0.745 256 E HN 0.374 nan 8.360 nan 0.000 0.458 257 L N -0.479 120.798 121.223 0.090 0.000 2.202 257 L HA 0.078 4.418 4.340 0.000 0.000 0.205 257 L C 2.393 179.384 176.870 0.202 0.000 1.083 257 L CA 0.828 55.733 54.840 0.108 0.000 0.790 257 L CB -0.066 42.109 42.059 0.192 0.000 0.942 257 L HN 0.129 nan 8.230 nan 0.000 0.452 258 A N -0.876 122.132 122.820 0.313 0.000 1.984 258 A HA 0.251 4.571 4.320 0.000 0.000 0.214 258 A C 1.940 179.645 177.584 0.203 0.000 1.173 258 A CA 1.075 53.342 52.037 0.383 0.000 0.673 258 A CB -0.383 18.787 19.000 0.284 0.000 0.830 258 A HN 0.473 nan 8.150 nan 0.000 0.453 259 G N -2.641 106.234 108.800 0.125 0.000 2.225 259 G HA2 0.215 4.176 3.960 0.000 0.000 0.254 259 G HA3 0.215 4.176 3.960 0.000 0.000 0.254 259 G C 0.980 175.946 174.900 0.111 0.000 0.988 259 G CA 0.628 45.783 45.100 0.091 0.000 0.625 259 G HN 2.137 nan 8.290 nan 0.000 0.527 260 G N -2.002 106.872 108.800 0.125 0.000 2.322 260 G HA2 0.665 4.625 3.960 0.000 0.000 0.295 260 G HA3 0.665 4.625 3.960 0.000 0.000 0.295 260 G C 0.373 175.359 174.900 0.143 0.000 1.369 260 G CA 0.811 45.976 45.100 0.109 0.000 0.821 260 G HN 1.435 nan 8.290 nan 0.000 0.536 261 G N -0.622 108.250 108.800 0.119 0.000 2.928 261 G HA2 0.471 4.431 3.960 0.000 0.000 0.163 261 G HA3 0.471 4.431 3.960 0.000 0.000 0.163 261 G C 1.933 176.768 174.900 -0.108 0.000 1.573 261 G CA 1.586 46.748 45.100 0.104 0.000 1.084 261 G HN 1.804 nan 8.290 nan 0.000 0.569 262 S N -0.543 114.795 115.700 -0.604 0.000 2.400 262 S HA -0.111 4.359 4.470 0.000 0.000 0.232 262 S C 2.340 176.787 174.600 -0.254 0.000 1.025 262 S CA 1.394 59.089 58.200 -0.841 0.000 0.993 262 S CB -0.402 62.268 63.200 -0.884 0.000 0.808 262 S HN 0.352 nan 8.310 nan 0.000 0.478 263 L N 0.033 121.186 121.223 -0.117 0.000 1.994 263 L HA -0.061 4.279 4.340 0.000 0.000 0.208 263 L C 2.797 179.578 176.870 -0.149 0.000 1.071 263 L CA 1.706 56.439 54.840 -0.178 0.000 0.745 263 L CB -0.391 41.472 42.059 -0.327 0.000 0.892 263 L HN 0.353 nan 8.230 nan 0.000 0.431 264 M N -0.670 118.909 119.600 -0.035 0.000 2.159 264 M HA -0.244 4.236 4.480 0.000 0.000 0.263 264 M C 1.791 178.122 176.300 0.052 0.000 1.063 264 M CA 1.791 57.100 55.300 0.014 0.000 1.110 264 M CB -1.133 31.541 32.600 0.123 0.000 1.374 264 M HN 0.322 nan 8.290 nan 0.000 0.411 265 D N 0.080 120.530 120.400 0.083 0.000 2.144 265 D HA -0.031 4.609 4.640 0.000 0.000 0.207 265 D C 1.786 178.204 176.300 0.196 0.000 0.970 265 D CA 1.208 55.301 54.000 0.156 0.000 0.853 265 D CB 0.272 41.218 40.800 0.242 0.000 1.007 265 D HN 0.478 nan 8.370 nan 0.000 0.469 266 I N -4.354 116.325 120.570 0.181 0.000 4.433 266 I HA 0.455 4.625 4.170 0.000 0.000 0.322 266 I C 2.050 178.368 176.117 0.334 0.000 1.284 266 I CA 0.110 61.616 61.300 0.342 0.000 1.269 266 I CB -0.034 38.120 38.000 0.256 0.000 1.219 266 I HN -0.022 nan 8.210 nan 0.000 0.436 267 G N 2.353 111.257 108.800 0.173 0.000 2.448 267 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 267 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 267 G C 1.609 176.570 174.900 0.102 0.000 1.127 267 G CA 0.940 46.180 45.100 0.235 0.000 0.766 267 G HN 0.511 nan 8.290 nan 0.000 0.552 268 I N -0.918 119.649 120.570 -0.006 0.000 2.530 268 I HA -0.192 3.978 4.170 0.000 0.000 0.257 268 I C 2.227 178.343 176.117 -0.002 0.000 1.179 268 I CA 1.059 62.312 61.300 -0.078 0.000 1.440 268 I CB 0.029 37.968 38.000 -0.103 0.000 1.087 268 I HN 0.250 nan 8.210 nan 0.000 0.440 269 Y N 0.620 121.045 120.300 0.208 0.000 2.200 269 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 269 Y C 2.586 178.646 175.900 0.268 0.000 1.137 269 Y CA 1.644 59.929 58.100 0.308 0.000 1.163 269 Y CB -1.058 37.614 38.460 0.354 0.000 0.988 269 Y HN 0.174 nan 8.280 nan 0.000 0.518 270 G N -0.322 108.724 108.800 0.411 0.000 2.402 270 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 270 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 270 G C 1.637 176.529 174.900 -0.013 0.000 1.162 270 G CA 1.004 46.147 45.100 0.071 0.000 0.777 270 G HN 0.323 nan 8.290 nan 0.000 0.539 271 L N 1.175 122.485 121.223 0.145 0.000 1.976 271 L HA -0.017 4.323 4.340 0.000 0.000 0.209 271 L C 2.249 179.082 176.870 -0.062 0.000 1.071 271 L CA 2.422 57.283 54.840 0.036 0.000 0.746 271 L CB -0.848 41.102 42.059 -0.181 0.000 0.890 271 L HN 0.263 nan 8.230 nan 0.000 0.432 272 N N -0.309 118.353 118.700 -0.063 0.000 2.166 272 N HA -0.164 4.577 4.740 0.000 0.000 0.186 272 N C 1.793 177.137 175.510 -0.276 0.000 1.019 272 N CA 1.463 54.476 53.050 -0.061 0.000 0.856 272 N CB -0.243 38.233 38.487 -0.018 0.000 0.993 272 N HN 0.556 nan 8.380 nan 0.000 0.426 273 G N -0.236 108.280 108.800 -0.472 0.000 2.402 273 G HA2 -0.186 3.774 3.960 0.000 0.000 0.216 273 G HA3 -0.186 3.774 3.960 0.000 0.000 0.216 273 G C 1.523 175.807 174.900 -1.026 0.000 1.162 273 G CA 1.285 45.668 45.100 -1.196 0.000 0.777 273 G HN 0.334 nan 8.290 nan 0.000 0.539 274 T N 0.638 114.810 114.554 -0.638 0.000 2.759 274 T HA -0.095 4.255 4.350 0.000 0.000 0.269 274 T C 2.493 176.945 174.700 -0.413 0.000 1.042 274 T CA 1.163 62.989 62.100 -0.457 0.000 1.140 274 T CB -0.122 68.632 68.868 -0.190 0.000 0.864 274 T HN 0.277 nan 8.240 nan 0.000 0.455 275 R N 0.345 120.684 120.500 -0.269 0.000 2.066 275 R HA -0.074 4.266 4.340 0.000 0.000 0.232 275 R C 2.509 178.604 176.300 -0.342 0.000 1.131 275 R CA 1.713 57.718 56.100 -0.158 0.000 0.955 275 R CB -0.504 29.856 30.300 0.101 0.000 0.851 275 R HN 0.671 nan 8.270 nan 0.000 0.432 276 Y N -0.452 119.755 120.300 -0.155 0.000 2.457 276 Y HA 0.100 4.651 4.550 0.000 0.000 0.292 276 Y C 1.721 177.481 175.900 -0.234 0.000 1.125 276 Y CA 0.304 58.299 58.100 -0.174 0.000 1.254 276 Y CB -0.644 37.814 38.460 -0.002 0.000 1.012 276 Y HN -0.096 nan 8.280 nan 0.000 0.555 277 L N -0.112 120.974 121.223 -0.229 0.000 2.095 277 L HA -0.062 4.278 4.340 0.000 0.000 0.204 277 L C 2.260 178.987 176.870 -0.240 0.000 1.080 277 L CA 0.941 55.693 54.840 -0.148 0.000 0.759 277 L CB -0.352 41.575 42.059 -0.221 0.000 0.914 277 L HN 0.271 nan 8.230 nan 0.000 0.439 278 L N -0.492 120.496 121.223 -0.391 0.000 2.341 278 L HA 0.081 4.421 4.340 0.000 0.000 0.214 278 L C 1.348 177.965 176.870 -0.421 0.000 1.115 278 L CA 0.628 55.206 54.840 -0.436 0.000 0.820 278 L CB -0.522 41.120 42.059 -0.696 0.000 0.944 278 L HN 0.502 nan 8.230 nan 0.000 0.452 279 G N 1.399 109.842 108.800 -0.595 0.000 2.246 279 G HA2 -0.265 3.696 3.960 0.000 0.000 0.273 279 G HA3 -0.265 3.696 3.960 0.000 0.000 0.273 279 G C 0.010 174.486 174.900 -0.707 0.000 1.055 279 G CA 0.710 45.303 45.100 -0.846 0.000 0.851 279 G HN 0.592 nan 8.290 nan 0.000 0.500 280 E N -1.838 118.016 120.200 -0.576 0.000 2.447 280 E HA 0.685 5.035 4.350 0.000 0.000 0.279 280 E C -1.261 175.465 176.600 0.210 0.000 1.053 280 E CA -1.289 55.069 56.400 -0.070 0.000 0.840 280 E CB 0.970 30.680 29.700 0.017 0.000 1.409 280 E HN 0.000 nan 8.360 nan 0.000 0.461 281 E N 1.090 121.477 120.200 0.312 0.000 2.202 281 E HA 0.394 4.744 4.350 0.000 0.000 0.272 281 E C -2.318 174.230 176.600 -0.087 0.000 0.951 281 E CA -2.222 54.319 56.400 0.234 0.000 0.813 281 E CB 1.607 31.422 29.700 0.192 0.000 1.151 281 E HN 0.356 nan 8.360 nan 0.000 0.398 282 P HA 0.170 nan 4.420 nan 0.000 0.275 282 P C 0.632 177.576 177.300 -0.593 0.000 1.228 282 P CA -0.027 62.435 63.100 -1.063 0.000 0.786 282 P CB 0.793 31.892 31.700 -1.001 0.000 0.927 283 I N -1.148 119.128 120.570 -0.490 0.000 4.070 283 I HA 0.322 4.492 4.170 0.000 0.000 0.328 283 I C 0.391 176.315 176.117 -0.321 0.000 1.298 283 I CA -0.031 61.055 61.300 -0.356 0.000 1.173 283 I CB 0.030 37.898 38.000 -0.219 0.000 1.051 283 I HN 0.355 nan 8.210 nan 0.000 0.409 284 E N 1.600 121.611 120.200 -0.316 0.000 2.380 284 E HA 0.563 4.913 4.350 0.000 0.000 0.281 284 E C -1.249 175.240 176.600 -0.186 0.000 0.999 284 E CA -0.990 55.280 56.400 -0.218 0.000 0.800 284 E CB 2.362 31.980 29.700 -0.137 0.000 1.228 284 E HN 0.039 nan 8.360 nan 0.000 0.436 285 V N -0.515 119.329 119.914 -0.117 0.000 3.040 285 V HA 0.837 4.957 4.120 0.000 0.000 0.312 285 V C -0.830 175.270 176.094 0.010 0.000 1.115 285 V CA -0.940 61.333 62.300 -0.046 0.000 0.998 285 V CB 1.959 33.757 31.823 -0.042 0.000 1.042 285 V HN 0.837 nan 8.190 nan 0.000 0.433 286 R N 1.332 121.869 120.500 0.061 0.000 2.698 286 R HA 0.944 5.284 4.340 0.000 0.000 0.275 286 R C -0.826 175.560 176.300 0.144 0.000 1.001 286 R CA -0.206 55.942 56.100 0.081 0.000 0.896 286 R CB 2.386 32.720 30.300 0.056 0.000 1.218 286 R HN 1.345 nan 8.270 nan 0.000 0.462 287 A N 1.320 124.238 122.820 0.164 0.000 2.599 287 A HA 0.690 5.010 4.320 0.000 0.000 0.290 287 A C -2.262 175.487 177.584 0.274 0.000 1.101 287 A CA -0.565 51.610 52.037 0.230 0.000 0.674 287 A CB 1.793 20.941 19.000 0.246 0.000 1.277 287 A HN 0.643 nan 8.150 nan 0.000 0.419 288 Y N -0.390 119.990 120.300 0.133 0.000 2.521 288 Y HA 0.690 5.241 4.550 0.000 0.000 0.332 288 Y C -0.626 175.355 175.900 0.135 0.000 1.121 288 Y CA 0.119 58.286 58.100 0.112 0.000 1.037 288 Y CB 1.917 40.422 38.460 0.076 0.000 1.330 288 Y HN 1.133 nan 8.280 nan 0.000 0.452 289 T N 4.757 118.867 114.554 -0.740 0.000 2.903 289 T HA 0.648 4.998 4.350 0.000 0.000 0.299 289 T C -2.499 171.775 174.700 -0.710 0.000 1.093 289 T CA -0.340 61.443 62.100 -0.529 0.000 1.002 289 T CB 1.089 69.840 68.868 -0.195 0.000 1.127 289 T HN 0.627 nan 8.240 nan 0.000 0.488 290 Y N 1.502 121.514 120.300 -0.481 0.000 2.519 290 Y HA 0.629 5.179 4.550 0.000 0.000 0.336 290 Y C -1.392 174.395 175.900 -0.189 0.000 1.089 290 Y CA -0.531 57.395 58.100 -0.289 0.000 1.025 290 Y CB 1.997 40.362 38.460 -0.157 0.000 1.318 290 Y HN 0.694 nan 8.280 nan 0.000 0.452 291 S N 4.199 119.265 115.700 -1.057 0.000 2.548 291 S HA 0.175 4.645 4.470 0.000 0.000 0.276 291 S C -1.798 172.324 174.600 -0.798 0.000 1.129 291 S CA -0.929 56.826 58.200 -0.741 0.000 0.931 291 S CB 1.562 64.523 63.200 -0.398 0.000 1.068 291 S HN 0.724 nan 8.310 nan 0.000 0.480 292 D N 3.760 123.953 120.400 -0.345 0.000 2.520 292 D HA 0.023 4.663 4.640 0.000 0.000 0.243 292 D C -1.005 175.265 176.300 -0.050 0.000 1.160 292 D CA -1.198 52.746 54.000 -0.094 0.000 0.877 292 D CB 0.938 41.804 40.800 0.111 0.000 1.150 292 D HN 0.158 nan 8.370 nan 0.000 0.494 293 P HA -0.104 nan 4.420 nan 0.000 0.225 293 P C 0.339 177.649 177.300 0.016 0.000 1.148 293 P CA 0.691 63.786 63.100 -0.010 0.000 0.779 293 P CB 0.452 32.166 31.700 0.023 0.000 0.780 294 N N -0.478 118.239 118.700 0.029 0.000 2.236 294 N HA 0.004 4.744 4.740 0.000 0.000 0.196 294 N C 0.241 175.752 175.510 0.002 0.000 1.114 294 N CA 0.185 53.245 53.050 0.018 0.000 0.859 294 N CB 0.058 38.561 38.487 0.026 0.000 0.982 294 N HN 0.159 nan 8.380 nan 0.000 0.493 295 D N 1.790 122.198 120.400 0.013 0.000 2.325 295 D HA -0.002 4.638 4.640 0.000 0.000 0.251 295 D C 1.149 177.357 176.300 -0.154 0.000 1.196 295 D CA -0.129 53.840 54.000 -0.052 0.000 0.866 295 D CB 1.144 41.962 40.800 0.030 0.000 1.101 295 D HN 0.297 nan 8.370 nan 0.000 0.476 296 E N 3.295 123.392 120.200 -0.171 0.000 2.331 296 E HA -0.214 4.136 4.350 0.000 0.000 0.199 296 E C 1.246 177.676 176.600 -0.283 0.000 1.008 296 E CA 0.796 57.091 56.400 -0.176 0.000 0.843 296 E CB 0.042 29.660 29.700 -0.135 0.000 0.761 296 E HN 0.394 nan 8.360 nan 0.000 0.507 297 R N -0.157 120.016 120.500 -0.543 0.000 2.115 297 R HA -0.018 4.322 4.340 0.000 0.000 0.226 297 R C 0.523 176.427 176.300 -0.659 0.000 1.100 297 R CA 1.086 56.717 56.100 -0.780 0.000 0.980 297 R CB -0.032 29.463 30.300 -1.342 0.000 0.875 297 R HN 0.239 nan 8.270 nan 0.000 0.445 298 F N -0.566 119.364 119.950 -0.034 0.000 2.837 298 F HA 0.186 4.713 4.527 0.000 0.000 0.298 298 F C 1.387 177.158 175.800 -0.048 0.000 1.161 298 F CA -0.723 57.259 58.000 -0.030 0.000 1.353 298 F CB -0.077 38.900 39.000 -0.039 0.000 0.951 298 F HN -0.280 nan 8.300 nan 0.000 0.508 299 V N -0.051 119.884 119.914 0.035 0.000 2.343 299 V HA -0.229 3.891 4.120 0.000 0.000 0.247 299 V C 1.921 178.027 176.094 0.020 0.000 1.051 299 V CA 2.116 64.424 62.300 0.014 0.000 1.036 299 V CB -0.244 31.568 31.823 -0.018 0.000 0.654 299 V HN 0.408 nan 8.190 nan 0.000 0.451 300 E N -0.843 119.374 120.200 0.029 0.000 2.372 300 E HA 0.148 4.498 4.350 0.000 0.000 0.201 300 E C 0.295 176.907 176.600 0.020 0.000 0.938 300 E CA 0.254 56.664 56.400 0.017 0.000 0.944 300 E CB 1.321 31.029 29.700 0.013 0.000 0.937 300 E HN 0.561 nan 8.360 nan 0.000 0.495 301 V N 0.033 119.995 119.914 0.079 0.000 2.960 301 V HA 0.370 4.490 4.120 0.000 0.000 0.315 301 V C -0.309 175.848 176.094 0.104 0.000 1.087 301 V CA -1.197 61.150 62.300 0.079 0.000 0.982 301 V CB 1.946 33.862 31.823 0.154 0.000 1.039 301 V HN 0.044 nan 8.190 nan 0.000 0.437 302 E N 1.972 122.161 120.200 -0.018 0.000 2.383 302 E HA 0.113 4.463 4.350 0.000 0.000 0.264 302 E C -0.280 176.184 176.600 -0.227 0.000 1.050 302 E CA 0.166 56.493 56.400 -0.122 0.000 0.896 302 E CB 1.760 31.381 29.700 -0.131 0.000 0.982 302 E HN 0.873 nan 8.360 nan 0.000 0.424 303 D N 3.000 123.057 120.400 -0.571 0.000 2.255 303 D HA -0.009 4.631 4.640 0.000 0.000 0.224 303 D C -0.122 175.913 176.300 -0.442 0.000 0.997 303 D CA 0.791 54.252 54.000 -0.899 0.000 0.906 303 D CB 0.394 40.181 40.800 -1.688 0.000 1.047 303 D HN 0.409 nan 8.370 nan 0.000 0.458 304 R N -0.034 120.273 120.500 -0.321 0.000 2.445 304 R HA 0.630 4.970 4.340 0.000 0.000 0.308 304 R C -0.870 175.386 176.300 -0.073 0.000 0.961 304 R CA -0.609 55.409 56.100 -0.138 0.000 0.862 304 R CB 2.425 32.689 30.300 -0.060 0.000 1.144 304 R HN 0.233 nan 8.270 nan 0.000 0.447 305 I N 3.444 124.034 120.570 0.032 0.000 2.656 305 I HA 0.476 4.646 4.170 0.000 0.000 0.292 305 I C -1.432 174.829 176.117 0.241 0.000 1.144 305 I CA -0.821 60.553 61.300 0.124 0.000 1.038 305 I CB 1.729 39.840 38.000 0.186 0.000 1.244 305 I HN 0.582 nan 8.210 nan 0.000 0.420 306 I N 6.833 127.532 120.570 0.216 0.000 2.465 306 I HA 0.460 4.630 4.170 0.000 0.000 0.291 306 I C -1.528 174.735 176.117 0.242 0.000 1.014 306 I CA -0.436 60.928 61.300 0.108 0.000 1.093 306 I CB 1.545 39.592 38.000 0.078 0.000 1.267 306 I HN 0.643 nan 8.210 nan 0.000 0.431 307 W N 5.792 127.122 121.300 0.050 0.000 3.022 307 W HA 0.697 5.357 4.660 0.000 0.000 0.335 307 W C -1.586 174.961 176.519 0.046 0.000 1.133 307 W CA -0.757 56.608 57.345 0.034 0.000 1.219 307 W CB 0.624 30.078 29.460 -0.010 0.000 1.409 307 W HN 0.492 nan 8.180 nan 0.000 0.507 308 Q N 3.476 123.372 119.800 0.159 0.000 2.375 308 Q HA 0.809 5.149 4.340 0.000 0.000 0.271 308 Q C -0.968 175.105 176.000 0.121 0.000 1.074 308 Q CA -1.063 54.798 55.803 0.097 0.000 0.808 308 Q CB 2.883 31.657 28.738 0.060 0.000 1.327 308 Q HN 0.743 nan 8.270 nan 0.000 0.441 309 M N 1.435 121.102 119.600 0.113 0.000 2.619 309 M HA 0.608 5.088 4.480 0.000 0.000 0.297 309 M C -0.910 175.386 176.300 -0.007 0.000 1.229 309 M CA -0.838 54.460 55.300 -0.004 0.000 0.860 309 M CB 3.112 35.662 32.600 -0.084 0.000 1.741 309 M HN 0.712 nan 8.290 nan 0.000 0.462 310 R N 0.809 121.205 120.500 -0.174 0.000 2.670 310 R HA 0.752 5.092 4.340 0.000 0.000 0.289 310 R C -2.002 174.125 176.300 -0.289 0.000 0.965 310 R CA -0.339 55.720 56.100 -0.067 0.000 0.899 310 R CB 1.523 31.793 30.300 -0.050 0.000 1.173 310 R HN 0.548 nan 8.270 nan 0.000 0.456 311 F N 1.632 121.548 119.950 -0.057 0.000 2.541 311 F HA 0.416 4.943 4.527 0.000 0.000 0.331 311 F C 1.442 177.207 175.800 -0.057 0.000 1.057 311 F CA -1.089 56.872 58.000 -0.066 0.000 0.975 311 F CB 1.216 40.172 39.000 -0.074 0.000 1.246 311 F HN 0.511 nan 8.300 nan 0.000 0.484 312 R N 0.695 121.255 120.500 0.100 0.000 2.152 312 R HA -0.131 4.209 4.340 0.000 0.000 0.232 312 R C 1.908 178.238 176.300 0.051 0.000 1.117 312 R CA 1.902 58.028 56.100 0.043 0.000 0.981 312 R CB -0.680 29.636 30.300 0.026 0.000 0.870 312 R HN 0.683 nan 8.270 nan 0.000 0.451 313 S N -2.029 113.716 115.700 0.075 0.000 2.481 313 S HA 0.122 4.592 4.470 0.000 0.000 0.231 313 S C 1.497 176.115 174.600 0.030 0.000 0.996 313 S CA 0.689 58.909 58.200 0.033 0.000 0.942 313 S CB 0.064 63.267 63.200 0.005 0.000 0.768 313 S HN 0.570 nan 8.310 nan 0.000 0.520 314 G N 0.465 109.299 108.800 0.058 0.000 2.201 314 G HA2 -0.009 3.951 3.960 0.000 0.000 0.212 314 G HA3 -0.009 3.951 3.960 0.000 0.000 0.212 314 G C 0.247 175.180 174.900 0.055 0.000 0.994 314 G CA -0.118 45.008 45.100 0.043 0.000 0.644 314 G HN 1.208 nan 8.290 nan 0.000 0.508 315 A N 0.261 123.119 122.820 0.063 0.000 2.425 315 A HA 0.736 5.056 4.320 0.000 0.000 0.242 315 A C 0.465 178.140 177.584 0.152 0.000 1.077 315 A CA 0.439 52.492 52.037 0.027 0.000 0.781 315 A CB 0.353 19.277 19.000 -0.126 0.000 1.020 315 A HN 0.894 nan 8.150 nan 0.000 0.494 316 L N 0.819 122.101 121.223 0.097 0.000 2.279 316 L HA 0.766 5.106 4.340 0.000 0.000 0.262 316 L C 0.263 177.209 176.870 0.127 0.000 1.019 316 L CA -0.559 54.374 54.840 0.154 0.000 0.823 316 L CB 2.338 44.451 42.059 0.091 0.000 1.358 316 L HN 0.920 nan 8.230 nan 0.000 0.432 317 S N -0.795 115.005 115.700 0.168 0.000 2.537 317 S HA 0.645 5.116 4.470 0.000 0.000 0.271 317 S C -1.394 173.257 174.600 0.085 0.000 1.148 317 S CA -0.879 57.371 58.200 0.084 0.000 0.868 317 S CB 1.713 64.985 63.200 0.120 0.000 1.115 317 S HN 0.815 nan 8.310 nan 0.000 0.461 318 H N -0.597 118.395 119.070 -0.130 0.000 2.877 318 H HA 0.862 5.418 4.556 0.000 0.000 0.347 318 H C -0.202 174.892 175.328 -0.391 0.000 1.042 318 H CA -0.690 55.217 56.048 -0.235 0.000 1.276 318 H CB 1.290 30.958 29.762 -0.156 0.000 1.681 318 H HN 1.005 nan 8.280 nan 0.000 0.521 319 G N 0.890 109.239 108.800 -0.751 0.000 2.725 319 G HA2 0.799 4.760 3.960 0.000 0.000 0.288 319 G HA3 0.799 4.760 3.960 0.000 0.000 0.288 319 G C -1.634 172.472 174.900 -1.324 0.000 1.399 319 G CA -0.716 43.781 45.100 -1.005 0.000 0.859 319 G HN 1.049 nan 8.290 nan 0.000 0.479 320 A N -0.527 121.726 122.820 -0.945 0.000 2.612 320 A HA 0.918 5.238 4.320 0.000 0.000 0.293 320 A C -0.398 177.145 177.584 -0.069 0.000 1.075 320 A CA 0.081 51.806 52.037 -0.519 0.000 0.680 320 A CB 1.469 20.346 19.000 -0.205 0.000 1.279 320 A HN 2.102 nan 8.150 nan 0.000 0.411 321 S N -0.184 115.625 115.700 0.182 0.000 2.548 321 S HA 0.884 5.354 4.470 0.000 0.000 0.286 321 S C -0.588 174.026 174.600 0.024 0.000 1.098 321 S CA -0.309 57.990 58.200 0.166 0.000 0.930 321 S CB 1.679 65.021 63.200 0.236 0.000 1.070 321 S HN 1.959 nan 8.310 nan 0.000 0.480 322 S N 0.583 116.274 115.700 -0.015 0.000 2.546 322 S HA 0.583 5.053 4.470 0.000 0.000 0.272 322 S C -1.298 173.336 174.600 0.057 0.000 1.140 322 S CA -0.508 57.672 58.200 -0.032 0.000 0.920 322 S CB 0.953 64.163 63.200 0.017 0.000 1.083 322 S HN 0.695 nan 8.310 nan 0.000 0.476 323 Y N 2.411 122.702 120.300 -0.014 0.000 2.449 323 Y HA 0.249 4.799 4.550 0.000 0.000 0.254 323 Y C 2.126 178.114 175.900 0.147 0.000 1.140 323 Y CA 0.349 58.496 58.100 0.078 0.000 1.272 323 Y CB 0.357 38.914 38.460 0.163 0.000 1.114 323 Y HN 0.753 nan 8.280 nan 0.000 0.525 324 S N -1.984 113.856 115.700 0.233 0.000 2.629 324 S HA 0.195 4.665 4.470 0.000 0.000 0.236 324 S C 0.501 175.179 174.600 0.130 0.000 1.010 324 S CA -0.108 58.219 58.200 0.211 0.000 0.981 324 S CB -0.332 62.995 63.200 0.211 0.000 0.919 324 S HN 0.159 nan 8.310 nan 0.000 0.514 325 T N -1.074 113.544 114.554 0.106 0.000 2.908 325 T HA 0.598 4.948 4.350 0.000 0.000 0.290 325 T C -0.194 174.545 174.700 0.064 0.000 1.034 325 T CA -0.535 61.609 62.100 0.072 0.000 1.010 325 T CB 1.503 70.403 68.868 0.054 0.000 1.068 325 T HN -0.002 nan 8.240 nan 0.000 0.481 326 T N 1.385 115.966 114.554 0.045 0.000 2.766 326 T HA 0.287 4.637 4.350 0.000 0.000 0.295 326 T C 0.301 175.013 174.700 0.020 0.000 1.024 326 T CA -0.103 62.016 62.100 0.032 0.000 1.018 326 T CB -0.206 68.675 68.868 0.022 0.000 1.002 326 T HN 0.868 nan 8.240 nan 0.000 0.532 327 T N 4.029 118.587 114.554 0.006 0.000 2.367 327 T HA 0.035 4.385 4.350 0.000 0.000 0.207 327 T C -0.166 174.520 174.700 -0.023 0.000 1.065 327 T CA 0.659 62.749 62.100 -0.017 0.000 1.252 327 T CB -0.591 68.258 68.868 -0.031 0.000 1.023 327 T HN 0.656 nan 8.240 nan 0.000 0.462 328 T N 2.812 117.348 114.554 -0.029 0.000 2.971 328 T HA 0.541 4.891 4.350 0.000 0.000 0.304 328 T C -0.474 174.188 174.700 -0.062 0.000 1.038 328 T CA -0.753 61.326 62.100 -0.035 0.000 1.007 328 T CB 1.885 70.749 68.868 -0.007 0.000 1.055 328 T HN 0.431 nan 8.240 nan 0.000 0.451 329 S N 2.762 118.397 115.700 -0.109 0.000 2.387 329 S HA 0.520 4.990 4.470 0.000 0.000 0.211 329 S C -1.016 173.417 174.600 -0.278 0.000 1.055 329 S CA -0.727 57.350 58.200 -0.205 0.000 1.133 329 S CB 0.207 63.252 63.200 -0.258 0.000 1.235 329 S HN 0.717 nan 8.310 nan 0.000 0.425 330 R N 3.550 123.921 120.500 -0.215 0.000 2.533 330 R HA 0.661 5.001 4.340 0.000 0.000 0.288 330 R C -1.987 174.377 176.300 0.106 0.000 1.039 330 R CA -0.436 55.575 56.100 -0.147 0.000 0.909 330 R CB 0.778 31.051 30.300 -0.046 0.000 1.195 330 R HN 0.378 nan 8.270 nan 0.000 0.438 331 F N 1.326 121.251 119.950 -0.041 0.000 2.551 331 F HA 0.518 5.046 4.527 0.000 0.000 0.316 331 F C -0.062 175.698 175.800 -0.067 0.000 1.089 331 F CA -1.159 56.803 58.000 -0.064 0.000 0.915 331 F CB 2.378 41.349 39.000 -0.049 0.000 1.186 331 F HN 0.521 nan 8.300 nan 0.000 0.456 332 S N 0.942 116.703 115.700 0.102 0.000 2.547 332 S HA 0.832 5.302 4.470 0.000 0.000 0.281 332 S C -1.619 172.964 174.600 -0.029 0.000 1.118 332 S CA -0.690 57.525 58.200 0.025 0.000 0.947 332 S CB 1.701 64.899 63.200 -0.003 0.000 1.053 332 S HN 0.313 nan 8.310 nan 0.000 0.482 333 V N 3.508 123.405 119.914 -0.029 0.000 2.376 333 V HA 0.419 4.539 4.120 0.000 0.000 0.287 333 V C -0.454 175.610 176.094 -0.049 0.000 1.015 333 V CA -0.517 61.744 62.300 -0.065 0.000 0.834 333 V CB 1.217 32.997 31.823 -0.071 0.000 1.001 333 V HN 0.954 nan 8.190 nan 0.000 0.428 334 Q N 2.878 122.646 119.800 -0.053 0.000 2.278 334 Q HA 0.666 5.006 4.340 0.000 0.000 0.257 334 Q C 0.387 176.362 176.000 -0.042 0.000 0.928 334 Q CA -0.229 55.552 55.803 -0.035 0.000 0.932 334 Q CB 2.281 31.005 28.738 -0.023 0.000 1.221 334 Q HN 0.875 nan 8.270 nan 0.000 0.434 335 G N 0.908 109.688 108.800 -0.033 0.000 2.788 335 G HA2 0.262 4.222 3.960 0.000 0.000 0.293 335 G HA3 0.262 4.222 3.960 0.000 0.000 0.293 335 G C -0.263 174.623 174.900 -0.023 0.000 1.305 335 G CA -0.713 44.366 45.100 -0.034 0.000 1.005 335 G HN 0.721 nan 8.290 nan 0.000 0.496 336 D N -1.454 118.933 120.400 -0.021 0.000 2.340 336 D HA 0.006 4.647 4.640 0.000 0.000 0.220 336 D C 1.231 177.524 176.300 -0.011 0.000 1.039 336 D CA 0.364 54.355 54.000 -0.015 0.000 0.866 336 D CB 0.675 41.466 40.800 -0.014 0.000 0.913 336 D HN 0.475 nan 8.370 nan 0.000 0.523 337 K N -0.489 119.903 120.400 -0.013 0.000 2.424 337 K HA 0.449 4.769 4.320 0.000 0.000 0.198 337 K C -0.024 176.572 176.600 -0.006 0.000 1.190 337 K CA 0.340 56.621 56.287 -0.010 0.000 0.935 337 K CB 0.879 33.370 32.500 -0.014 0.000 1.087 337 K HN 0.094 nan 8.250 nan 0.000 0.524 338 A N 0.067 122.882 122.820 -0.008 0.000 2.599 338 A HA 0.595 4.915 4.320 0.000 0.000 0.290 338 A C -1.732 175.848 177.584 -0.006 0.000 1.101 338 A CA -0.687 51.348 52.037 -0.003 0.000 0.674 338 A CB 1.821 20.819 19.000 -0.005 0.000 1.277 338 A HN -0.087 nan 8.150 nan 0.000 0.419 339 V N 0.828 120.743 119.914 0.001 0.000 2.588 339 V HA 0.572 4.692 4.120 0.000 0.000 0.304 339 V C -0.877 175.219 176.094 0.003 0.000 1.042 339 V CA -0.447 61.852 62.300 -0.002 0.000 0.877 339 V CB 1.390 33.214 31.823 0.001 0.000 0.996 339 V HN 0.923 nan 8.190 nan 0.000 0.425 340 L N 5.936 127.159 121.223 0.000 0.000 2.295 340 L HA 0.755 5.095 4.340 0.000 0.000 0.285 340 L C -0.930 175.952 176.870 0.019 0.000 1.035 340 L CA -0.198 54.648 54.840 0.011 0.000 0.806 340 L CB 1.397 43.463 42.059 0.012 0.000 1.214 340 L HN 0.642 nan 8.230 nan 0.000 0.426 341 L N 6.066 127.302 121.223 0.021 0.000 2.343 341 L HA 0.604 4.944 4.340 0.000 0.000 0.278 341 L C -1.138 175.742 176.870 0.017 0.000 0.996 341 L CA -0.280 54.572 54.840 0.021 0.000 0.831 341 L CB 1.457 43.522 42.059 0.010 0.000 1.232 341 L HN 0.698 nan 8.230 nan 0.000 0.413 342 M N 4.957 124.569 119.600 0.021 0.000 2.066 342 M HA 0.431 4.911 4.480 0.000 0.000 0.340 342 M C -1.174 175.071 176.300 -0.092 0.000 1.053 342 M CA -0.217 55.071 55.300 -0.021 0.000 0.983 342 M CB 1.159 33.761 32.600 0.004 0.000 1.520 342 M HN 0.511 nan 8.290 nan 0.000 0.428 343 D N 5.122 125.475 120.400 -0.079 0.000 2.419 343 D HA 0.354 4.994 4.640 0.000 0.000 0.219 343 D C -2.818 173.443 176.300 -0.065 0.000 1.349 343 D CA -1.102 52.843 54.000 -0.092 0.000 0.964 343 D CB 2.056 42.821 40.800 -0.060 0.000 1.463 343 D HN 0.135 nan 8.370 nan 0.000 0.573 344 P HA 0.291 nan 4.420 nan 0.000 0.268 344 P C -0.134 177.063 177.300 -0.173 0.000 1.205 344 P CA -0.155 62.870 63.100 -0.124 0.000 0.771 344 P CB 1.350 32.996 31.700 -0.089 0.000 0.858 345 A N 2.525 125.156 122.820 -0.315 0.000 1.901 345 A HA 0.049 4.369 4.320 0.000 0.000 0.210 345 A C 1.274 178.674 177.584 -0.307 0.000 1.208 345 A CA 1.615 53.384 52.037 -0.446 0.000 0.644 345 A CB -0.749 17.550 19.000 -1.168 0.000 0.863 345 A HN 0.537 nan 8.150 nan 0.000 0.454 346 T N -2.483 111.877 114.554 -0.323 0.000 3.415 346 T HA 0.500 4.850 4.350 0.000 0.000 0.282 346 T C 0.558 175.130 174.700 -0.215 0.000 1.007 346 T CA 0.304 62.289 62.100 -0.193 0.000 0.958 346 T CB -0.069 68.683 68.868 -0.193 0.000 1.171 346 T HN 0.499 nan 8.240 nan 0.000 0.500 347 G N 0.187 108.887 108.800 -0.167 0.000 2.569 347 G HA2 0.374 4.334 3.960 0.000 0.000 0.249 347 G HA3 0.374 4.334 3.960 0.000 0.000 0.249 347 G C 0.285 175.150 174.900 -0.058 0.000 1.216 347 G CA -0.500 44.502 45.100 -0.163 0.000 0.845 347 G HN 0.265 nan 8.290 nan 0.000 0.568 348 Y N -0.227 119.927 120.300 -0.244 0.000 2.352 348 Y HA 0.065 4.616 4.550 0.000 0.000 0.292 348 Y C 0.519 176.090 175.900 -0.549 0.000 1.136 348 Y CA 0.191 58.067 58.100 -0.374 0.000 1.227 348 Y CB -0.522 37.527 38.460 -0.686 0.000 0.991 348 Y HN 0.451 nan 8.280 nan 0.000 0.545 349 Y N -2.848 117.614 120.300 0.271 0.000 2.728 349 Y HA 0.358 4.908 4.550 0.000 0.000 0.330 349 Y C 0.430 176.377 175.900 0.079 0.000 1.234 349 Y CA -2.415 55.785 58.100 0.166 0.000 1.070 349 Y CB 0.199 38.755 38.460 0.160 0.000 1.300 349 Y HN -0.329 nan 8.280 nan 0.000 0.467 350 Q N 0.058 120.001 119.800 0.239 0.000 2.435 350 Q HA -0.224 4.116 4.340 0.000 0.000 0.286 350 Q C -0.925 175.110 176.000 0.058 0.000 1.229 350 Q CA 0.482 56.357 55.803 0.120 0.000 0.884 350 Q CB -1.572 27.232 28.738 0.110 0.000 1.245 350 Q HN 0.697 nan 8.270 nan 0.000 0.488 351 N N 0.611 119.338 118.700 0.045 0.000 2.415 351 N HA 0.418 5.158 4.740 0.000 0.000 0.248 351 N C -0.018 175.495 175.510 0.005 0.000 1.271 351 N CA -0.053 52.999 53.050 0.004 0.000 0.913 351 N CB 0.649 39.136 38.487 0.001 0.000 1.129 351 N HN 0.282 nan 8.380 nan 0.000 0.444 352 L N 1.711 122.928 121.223 -0.011 0.000 2.505 352 L HA 0.552 4.892 4.340 0.000 0.000 0.266 352 L C -1.051 175.815 176.870 -0.007 0.000 0.954 352 L CA -0.604 54.233 54.840 -0.004 0.000 0.852 352 L CB 1.249 43.304 42.059 -0.006 0.000 1.282 352 L HN 0.555 nan 8.230 nan 0.000 0.403 353 I N 0.786 121.358 120.570 0.005 0.000 2.846 353 I HA 0.918 5.089 4.170 0.000 0.000 0.307 353 I C -0.783 175.341 176.117 0.012 0.000 1.053 353 I CA -0.590 60.716 61.300 0.010 0.000 1.050 353 I CB 2.274 40.287 38.000 0.022 0.000 1.239 353 I HN 0.627 nan 8.210 nan 0.000 0.439 354 S N 3.269 118.977 115.700 0.014 0.000 2.572 354 S HA 0.587 5.057 4.470 0.000 0.000 0.274 354 S C -1.201 173.410 174.600 0.018 0.000 1.150 354 S CA -0.475 57.734 58.200 0.016 0.000 0.944 354 S CB 1.772 64.980 63.200 0.014 0.000 1.071 354 S HN 0.547 nan 8.310 nan 0.000 0.479 355 V N 5.643 125.568 119.914 0.019 0.000 2.350 355 V HA 0.455 4.575 4.120 0.000 0.000 0.276 355 V C -0.128 175.982 176.094 0.027 0.000 1.028 355 V CA -0.397 61.913 62.300 0.016 0.000 0.860 355 V CB 1.145 32.973 31.823 0.008 0.000 0.990 355 V HN 0.857 nan 8.190 nan 0.000 0.453 356 Q N 3.133 122.949 119.800 0.027 0.000 2.282 356 Q HA 0.750 5.090 4.340 0.000 0.000 0.260 356 Q C -0.244 175.783 176.000 0.046 0.000 0.964 356 Q CA -0.605 55.222 55.803 0.041 0.000 0.880 356 Q CB 2.458 31.213 28.738 0.028 0.000 1.286 356 Q HN 0.901 nan 8.270 nan 0.000 0.445 357 T N -1.615 112.987 114.554 0.079 0.000 2.894 357 T HA 0.476 4.826 4.350 0.000 0.000 0.309 357 T C -2.859 171.905 174.700 0.107 0.000 1.208 357 T CA -2.382 59.772 62.100 0.090 0.000 1.016 357 T CB 1.322 70.254 68.868 0.107 0.000 1.192 357 T HN 0.168 nan 8.240 nan 0.000 0.491 358 P HA 0.265 nan 4.420 nan 0.000 0.256 358 P C 1.167 178.450 177.300 -0.028 0.000 1.173 358 P CA 1.716 64.831 63.100 0.025 0.000 0.768 358 P CB -0.213 31.501 31.700 0.023 0.000 0.758 359 G N 1.983 110.702 108.800 -0.135 0.000 2.176 359 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 359 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 359 G C -0.112 174.391 174.900 -0.662 0.000 0.979 359 G CA -0.180 44.695 45.100 -0.376 0.000 0.641 359 G HN 0.690 nan 8.290 nan 0.000 0.530 360 H N -0.692 118.377 119.070 -0.000 0.000 2.930 360 H HA 0.748 5.304 4.556 0.000 0.000 0.371 360 H C -0.110 175.218 175.328 0.000 0.000 1.169 360 H CA -0.049 55.999 56.048 0.000 0.000 1.157 360 H CB 2.165 31.927 29.762 0.000 0.000 1.789 360 H HN 0.873 nan 8.280 nan 0.000 0.547 361 A N 2.420 125.317 122.820 0.127 0.000 2.679 361 A HA 0.331 4.652 4.320 0.000 0.000 0.288 361 A C -1.219 176.402 177.584 0.061 0.000 1.160 361 A CA -0.939 51.139 52.037 0.069 0.000 0.763 361 A CB 0.212 19.235 19.000 0.037 0.000 1.270 361 A HN 0.655 nan 8.150 nan 0.000 0.417 362 N N 2.764 121.495 118.700 0.052 0.000 2.500 362 N HA 0.234 4.974 4.740 0.000 0.000 0.236 362 N C -0.422 175.102 175.510 0.024 0.000 1.022 362 N CA 0.027 53.097 53.050 0.034 0.000 0.935 362 N CB 1.174 39.672 38.487 0.020 0.000 1.147 362 N HN 0.736 nan 8.380 nan 0.000 0.512 363 Q N 0.588 120.401 119.800 0.022 0.000 2.227 363 Q HA 0.556 4.896 4.340 0.000 0.000 0.245 363 Q C -0.429 175.580 176.000 0.015 0.000 0.926 363 Q CA -0.365 55.447 55.803 0.017 0.000 0.895 363 Q CB 1.379 30.125 28.738 0.014 0.000 1.230 363 Q HN 0.342 nan 8.270 nan 0.000 0.450 364 S N 2.344 118.052 115.700 0.014 0.000 2.540 364 S HA 0.775 5.245 4.470 0.000 0.000 0.275 364 S C -0.825 173.784 174.600 0.014 0.000 1.123 364 S CA -0.821 57.388 58.200 0.015 0.000 0.907 364 S CB 1.551 64.761 63.200 0.016 0.000 1.081 364 S HN 0.633 nan 8.310 nan 0.000 0.476 365 M N 0.407 120.016 119.600 0.015 0.000 2.949 365 M HA 0.569 5.049 4.480 0.000 0.000 0.270 365 M C -1.792 174.519 176.300 0.018 0.000 1.221 365 M CA -0.890 54.420 55.300 0.016 0.000 0.818 365 M CB 0.542 33.149 32.600 0.011 0.000 1.635 365 M HN 0.424 nan 8.290 nan 0.000 0.492 366 M N 2.066 121.680 119.600 0.023 0.000 2.248 366 M HA 0.331 4.811 4.480 0.000 0.000 0.345 366 M C -2.089 174.217 176.300 0.009 0.000 1.243 366 M CA -1.081 54.234 55.300 0.025 0.000 1.090 366 M CB -1.102 31.520 32.600 0.037 0.000 1.683 366 M HN 0.437 nan 8.290 nan 0.000 0.450 367 P HA 0.005 nan 4.420 nan 0.000 0.270 367 P C 0.598 177.872 177.300 -0.045 0.000 1.227 367 P CA -0.188 62.915 63.100 0.005 0.000 0.788 367 P CB 0.360 32.086 31.700 0.042 0.000 0.926 368 Q N 0.355 120.082 119.800 -0.121 0.000 2.389 368 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 368 Q C 0.537 176.234 176.000 -0.504 0.000 0.944 368 Q CA 1.725 57.326 55.803 -0.337 0.000 0.908 368 Q CB -0.270 28.169 28.738 -0.498 0.000 1.002 368 Q HN 0.440 nan 8.270 nan 0.000 0.493 369 F N 0.985 120.951 119.950 0.026 0.000 2.699 369 F HA 0.360 4.887 4.527 0.000 0.000 0.295 369 F C 1.213 177.032 175.800 0.032 0.000 1.052 369 F CA -0.719 57.297 58.000 0.027 0.000 1.239 369 F CB 0.533 39.549 39.000 0.027 0.000 1.018 369 F HN -0.029 nan 8.300 nan 0.000 0.627 370 I N -1.319 119.371 120.570 0.200 0.000 2.822 370 I HA 0.519 4.689 4.170 0.000 0.000 0.312 370 I C -0.367 175.803 176.117 0.087 0.000 1.011 370 I CA -0.925 60.455 61.300 0.133 0.000 1.105 370 I CB 2.220 40.288 38.000 0.114 0.000 1.291 370 I HN 0.017 nan 8.210 nan 0.000 0.474 371 M N 4.501 124.146 119.600 0.074 0.000 1.986 371 M HA 0.380 4.860 4.480 0.000 0.000 0.247 371 M C -2.339 173.992 176.300 0.052 0.000 0.851 371 M CA -1.636 53.700 55.300 0.061 0.000 0.785 371 M CB 1.292 33.930 32.600 0.062 0.000 1.554 371 M HN 0.378 nan 8.290 nan 0.000 0.361 372 P HA -0.034 nan 4.420 nan 0.000 0.216 372 P C -0.199 177.123 177.300 0.037 0.000 1.150 372 P CA 0.916 64.040 63.100 0.038 0.000 0.837 372 P CB 0.251 31.972 31.700 0.035 0.000 0.786 373 A N -1.577 121.268 122.820 0.042 0.000 2.469 373 A HA 0.525 4.846 4.320 0.000 0.000 0.299 373 A C -0.377 177.237 177.584 0.050 0.000 1.098 373 A CA -0.592 51.472 52.037 0.044 0.000 0.737 373 A CB 0.802 19.827 19.000 0.042 0.000 1.312 373 A HN -0.158 nan 8.150 nan 0.000 0.414 374 N N 0.598 119.329 118.700 0.052 0.000 2.399 374 N HA 0.141 4.881 4.740 0.000 0.000 0.250 374 N C 0.112 175.658 175.510 0.059 0.000 1.272 374 N CA -0.007 53.076 53.050 0.054 0.000 0.928 374 N CB 0.357 38.872 38.487 0.046 0.000 1.158 374 N HN 0.863 nan 8.380 nan 0.000 0.463 375 N N -0.323 118.422 118.700 0.076 0.000 2.415 375 N HA -0.059 4.681 4.740 0.000 0.000 0.248 375 N C 1.078 176.594 175.510 0.010 0.000 1.271 375 N CA -0.041 53.058 53.050 0.081 0.000 0.913 375 N CB 0.331 38.929 38.487 0.186 0.000 1.129 375 N HN 0.599 nan 8.380 nan 0.000 0.444 376 Q N 0.115 119.842 119.800 -0.121 0.000 2.181 376 Q HA -0.223 4.118 4.340 0.000 0.000 0.205 376 Q C 0.817 176.663 176.000 -0.257 0.000 0.980 376 Q CA 1.439 57.114 55.803 -0.213 0.000 0.862 376 Q CB -0.504 28.025 28.738 -0.349 0.000 0.905 376 Q HN 0.696 nan 8.270 nan 0.000 0.429 377 F N 1.967 121.923 119.950 0.010 0.000 2.084 377 F HA -0.069 4.458 4.527 0.000 0.000 0.296 377 F C 2.724 178.439 175.800 -0.143 0.000 1.111 377 F CA 1.296 59.255 58.000 -0.068 0.000 1.224 377 F CB -0.736 38.192 39.000 -0.119 0.000 0.991 377 F HN -0.000 nan 8.300 nan 0.000 0.471 378 S N 0.280 116.024 115.700 0.073 0.000 2.382 378 S HA -0.172 4.299 4.470 0.000 0.000 0.228 378 S C 2.329 176.893 174.600 -0.060 0.000 1.027 378 S CA 1.015 59.191 58.200 -0.040 0.000 0.991 378 S CB -0.804 62.404 63.200 0.013 0.000 0.823 378 S HN 0.369 nan 8.310 nan 0.000 0.469 379 A N 1.484 124.286 122.820 -0.030 0.000 1.877 379 A HA -0.193 4.127 4.320 0.000 0.000 0.216 379 A C 2.147 179.623 177.584 -0.180 0.000 1.186 379 A CA 1.691 53.709 52.037 -0.031 0.000 0.620 379 A CB -0.803 18.227 19.000 0.049 0.000 0.822 379 A HN 0.542 nan 8.150 nan 0.000 0.443 380 Q N -0.295 119.339 119.800 -0.276 0.000 2.061 380 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 380 Q C 2.073 177.865 176.000 -0.347 0.000 0.984 380 Q CA 1.859 57.335 55.803 -0.546 0.000 0.846 380 Q CB -0.280 28.291 28.738 -0.278 0.000 0.902 380 Q HN 0.684 nan 8.270 nan 0.000 0.421 381 L N 0.695 121.768 121.223 -0.251 0.000 1.989 381 L HA -0.228 4.112 4.340 0.000 0.000 0.211 381 L C 2.229 179.087 176.870 -0.020 0.000 1.071 381 L CA 1.407 56.114 54.840 -0.221 0.000 0.749 381 L CB -0.527 41.239 42.059 -0.488 0.000 0.890 381 L HN 0.227 nan 8.230 nan 0.000 0.431 382 D N -1.311 119.067 120.400 -0.036 0.000 2.178 382 D HA -0.207 4.433 4.640 0.000 0.000 0.201 382 D C 1.963 178.233 176.300 -0.050 0.000 0.980 382 D CA 1.093 55.111 54.000 0.030 0.000 0.842 382 D CB -0.107 40.740 40.800 0.078 0.000 0.948 382 D HN 0.375 nan 8.370 nan 0.000 0.472 383 H N 0.208 119.160 119.070 -0.197 0.000 2.319 383 H HA -0.119 4.437 4.556 0.000 0.000 0.299 383 H C 1.991 177.184 175.328 -0.224 0.000 1.092 383 H CA 1.398 57.315 56.048 -0.218 0.000 1.302 383 H CB -0.329 29.183 29.762 -0.416 0.000 1.373 383 H HN 0.074 nan 8.280 nan 0.000 0.497 384 L N 0.319 121.414 121.223 -0.213 0.000 2.046 384 L HA -0.032 4.308 4.340 0.000 0.000 0.208 384 L C 2.448 178.920 176.870 -0.664 0.000 1.077 384 L CA 1.983 56.641 54.840 -0.303 0.000 0.747 384 L CB -1.293 40.709 42.059 -0.096 0.000 0.896 384 L HN 0.382 nan 8.230 nan 0.000 0.432 385 A N -0.538 121.782 122.820 -0.832 0.000 1.883 385 A HA -0.262 4.059 4.320 0.000 0.000 0.217 385 A C 2.169 179.297 177.584 -0.761 0.000 1.186 385 A CA 2.057 53.281 52.037 -1.354 0.000 0.624 385 A CB -0.724 17.859 19.000 -0.695 0.000 0.822 385 A HN 0.637 nan 8.150 nan 0.000 0.444 386 E N -0.352 119.552 120.200 -0.493 0.000 2.106 386 E HA -0.044 4.306 4.350 0.000 0.000 0.192 386 E C 2.305 178.681 176.600 -0.373 0.000 0.984 386 E CA 0.806 56.968 56.400 -0.396 0.000 0.806 386 E CB -0.297 29.227 29.700 -0.294 0.000 0.750 386 E HN 0.626 nan 8.360 nan 0.000 0.458 387 A N 1.018 123.577 122.820 -0.435 0.000 1.883 387 A HA -0.167 4.153 4.320 0.000 0.000 0.217 387 A C 2.511 179.929 177.584 -0.275 0.000 1.186 387 A CA 1.312 53.145 52.037 -0.341 0.000 0.624 387 A CB -0.733 18.061 19.000 -0.343 0.000 0.822 387 A HN 0.115 nan 8.150 nan 0.000 0.444 388 V N 0.409 120.099 119.914 -0.374 0.000 2.261 388 V HA -0.278 3.842 4.120 0.000 0.000 0.246 388 V C 2.443 178.429 176.094 -0.180 0.000 1.047 388 V CA 2.125 64.241 62.300 -0.307 0.000 1.015 388 V CB -0.753 30.794 31.823 -0.460 0.000 0.642 388 V HN 0.587 nan 8.190 nan 0.000 0.446 389 I N 0.599 121.040 120.570 -0.215 0.000 2.286 389 I HA -0.252 3.918 4.170 0.000 0.000 0.248 389 I C 1.727 177.773 176.117 -0.117 0.000 1.115 389 I CA 1.989 63.206 61.300 -0.139 0.000 1.392 389 I CB -0.568 37.327 38.000 -0.175 0.000 1.065 389 I HN 0.438 nan 8.210 nan 0.000 0.418 390 N N 0.561 119.175 118.700 -0.143 0.000 2.280 390 N HA 0.050 4.790 4.740 0.000 0.000 0.192 390 N C -0.350 175.112 175.510 -0.080 0.000 1.109 390 N CA -0.089 52.897 53.050 -0.107 0.000 0.855 390 N CB 0.204 38.619 38.487 -0.120 0.000 0.974 390 N HN 0.212 nan 8.380 nan 0.000 0.482 391 N N 1.442 120.096 118.700 -0.078 0.000 2.727 391 N HA -0.140 4.600 4.740 0.000 0.000 0.251 391 N C -1.088 174.393 175.510 -0.048 0.000 1.040 391 N CA 1.139 54.160 53.050 -0.048 0.000 0.712 391 N CB -0.460 38.011 38.487 -0.027 0.000 0.912 391 N HN 0.311 nan 8.380 nan 0.000 0.545 392 K N -0.201 120.156 120.400 -0.071 0.000 2.400 392 K HA 0.609 4.929 4.320 0.000 0.000 0.246 392 K C -2.366 174.204 176.600 -0.050 0.000 0.995 392 K CA -1.627 54.625 56.287 -0.059 0.000 0.840 392 K CB 1.514 33.969 32.500 -0.075 0.000 1.293 392 K HN -0.138 nan 8.250 nan 0.000 0.445 393 P HA 0.130 nan 4.420 nan 0.000 0.276 393 P C -0.516 176.811 177.300 0.045 0.000 1.244 393 P CA -0.675 62.436 63.100 0.019 0.000 0.801 393 P CB 0.587 32.305 31.700 0.029 0.000 1.006 394 V N 0.099 120.078 119.914 0.107 0.000 2.644 394 V HA 0.425 4.545 4.120 0.000 0.000 0.295 394 V C 1.585 177.885 176.094 0.343 0.000 1.053 394 V CA -0.562 61.897 62.300 0.264 0.000 0.987 394 V CB 1.209 33.184 31.823 0.252 0.000 1.006 394 V HN 0.465 nan 8.190 nan 0.000 0.472 395 R N 2.090 122.908 120.500 0.529 0.000 2.148 395 R HA 0.020 4.360 4.340 0.000 0.000 0.227 395 R C 0.807 177.238 176.300 0.218 0.000 1.103 395 R CA 1.555 57.789 56.100 0.223 0.000 0.983 395 R CB -0.030 30.279 30.300 0.015 0.000 0.874 395 R HN 0.812 nan 8.270 nan 0.000 0.451 396 S N 2.536 118.453 115.700 0.362 0.000 2.078 396 S HA 0.326 4.796 4.470 0.000 0.000 0.168 396 S C -2.547 172.245 174.600 0.320 0.000 1.542 396 S CA -1.285 57.157 58.200 0.403 0.000 1.223 396 S CB 1.546 65.070 63.200 0.540 0.000 1.152 396 S HN 0.263 nan 8.310 nan 0.000 0.452 397 P HA 0.192 nan 4.420 nan 0.000 0.275 397 P C 1.210 178.637 177.300 0.211 0.000 1.266 397 P CA -0.236 62.989 63.100 0.209 0.000 0.793 397 P CB 0.560 32.359 31.700 0.164 0.000 1.074 398 G N 0.631 109.539 108.800 0.179 0.000 2.442 398 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 398 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 398 G C 1.249 176.237 174.900 0.148 0.000 1.141 398 G CA 0.763 45.961 45.100 0.163 0.000 0.763 398 G HN 0.461 nan 8.290 nan 0.000 0.554 399 E N 0.147 120.442 120.200 0.159 0.000 2.153 399 E HA -0.051 4.299 4.350 0.000 0.000 0.194 399 E C 2.261 178.961 176.600 0.166 0.000 0.988 399 E CA 1.213 57.724 56.400 0.185 0.000 0.811 399 E CB -0.125 29.734 29.700 0.265 0.000 0.746 399 E HN 0.536 nan 8.360 nan 0.000 0.466 400 E N 0.105 120.434 120.200 0.216 0.000 2.047 400 E HA -0.090 4.260 4.350 0.000 0.000 0.191 400 E C 2.116 178.787 176.600 0.118 0.000 0.987 400 E CA 1.644 58.143 56.400 0.166 0.000 0.799 400 E CB -0.794 29.052 29.700 0.245 0.000 0.752 400 E HN 0.213 nan 8.360 nan 0.000 0.449 401 G N 0.708 109.662 108.800 0.257 0.000 2.418 401 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 401 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 401 G C 1.706 176.673 174.900 0.111 0.000 1.158 401 G CA 1.043 46.314 45.100 0.285 0.000 0.771 401 G HN 0.391 nan 8.290 nan 0.000 0.545 402 M N -0.023 119.607 119.600 0.048 0.000 2.159 402 M HA -0.082 4.399 4.480 0.000 0.000 0.263 402 M C 2.587 178.824 176.300 -0.104 0.000 1.063 402 M CA 2.115 57.401 55.300 -0.022 0.000 1.110 402 M CB -0.064 32.522 32.600 -0.024 0.000 1.374 402 M HN 0.319 nan 8.290 nan 0.000 0.411 403 Q N 0.855 120.533 119.800 -0.204 0.000 2.096 403 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 403 Q C 1.359 177.295 176.000 -0.108 0.000 0.982 403 Q CA 2.437 58.060 55.803 -0.299 0.000 0.850 403 Q CB -0.371 27.861 28.738 -0.843 0.000 0.901 403 Q HN 0.535 nan 8.270 nan 0.000 0.422 404 D N -0.915 119.443 120.400 -0.070 0.000 2.097 404 D HA -0.115 4.525 4.640 0.000 0.000 0.195 404 D C 1.888 178.159 176.300 -0.048 0.000 0.989 404 D CA 1.409 55.390 54.000 -0.032 0.000 0.827 404 D CB -0.136 40.692 40.800 0.047 0.000 0.966 404 D HN 0.187 nan 8.370 nan 0.000 0.456 405 V N 0.792 120.688 119.914 -0.031 0.000 2.407 405 V HA -0.228 3.892 4.120 0.000 0.000 0.248 405 V C 2.488 178.541 176.094 -0.067 0.000 1.055 405 V CA 1.518 63.791 62.300 -0.046 0.000 1.049 405 V CB -0.336 31.474 31.823 -0.022 0.000 0.662 405 V HN 0.108 nan 8.190 nan 0.000 0.455 406 R N -0.549 119.901 120.500 -0.083 0.000 2.075 406 R HA -0.040 4.300 4.340 0.000 0.000 0.232 406 R C 2.287 178.638 176.300 0.086 0.000 1.126 406 R CA 1.301 57.329 56.100 -0.121 0.000 0.963 406 R CB -0.320 29.747 30.300 -0.388 0.000 0.858 406 R HN 0.415 nan 8.270 nan 0.000 0.435 407 L N 0.215 121.531 121.223 0.154 0.000 2.083 407 L HA -0.165 4.175 4.340 0.000 0.000 0.209 407 L C 2.233 179.045 176.870 -0.097 0.000 1.083 407 L CA 1.134 56.041 54.840 0.113 0.000 0.752 407 L CB -0.282 41.782 42.059 0.008 0.000 0.899 407 L HN 0.227 nan 8.230 nan 0.000 0.433 408 I N -0.824 119.629 120.570 -0.194 0.000 2.315 408 I HA -0.257 3.913 4.170 0.000 0.000 0.248 408 I C 2.582 178.482 176.117 -0.362 0.000 1.117 408 I CA 0.784 61.837 61.300 -0.411 0.000 1.404 408 I CB -0.075 37.674 38.000 -0.418 0.000 1.071 408 I HN 0.267 nan 8.210 nan 0.000 0.419 409 Q N 0.823 120.551 119.800 -0.121 0.000 2.119 409 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 409 Q C 2.237 178.265 176.000 0.047 0.000 0.972 409 Q CA 1.947 57.760 55.803 0.017 0.000 0.847 409 Q CB -0.365 28.386 28.738 0.022 0.000 0.903 409 Q HN 0.516 nan 8.270 nan 0.000 0.433 410 A N -0.216 122.636 122.820 0.054 0.000 1.930 410 A HA -0.114 4.206 4.320 0.000 0.000 0.217 410 A C 2.065 179.667 177.584 0.029 0.000 1.175 410 A CA 1.150 53.242 52.037 0.092 0.000 0.627 410 A CB -0.575 18.528 19.000 0.172 0.000 0.815 410 A HN 0.407 nan 8.150 nan 0.000 0.443 411 I N -1.854 118.673 120.570 -0.071 0.000 2.252 411 I HA -0.223 3.947 4.170 0.000 0.000 0.245 411 I C 2.274 178.407 176.117 0.027 0.000 1.102 411 I CA 1.132 62.379 61.300 -0.089 0.000 1.385 411 I CB -0.356 37.460 38.000 -0.306 0.000 1.064 411 I HN 0.330 nan 8.210 nan 0.000 0.414 412 Y N 0.903 121.189 120.300 -0.023 0.000 2.242 412 Y HA -0.227 4.323 4.550 0.000 0.000 0.291 412 Y C 2.596 178.502 175.900 0.011 0.000 1.137 412 Y CA 1.161 59.254 58.100 -0.013 0.000 1.181 412 Y CB -0.781 37.664 38.460 -0.025 0.000 0.989 412 Y HN 0.271 nan 8.280 nan 0.000 0.527 413 E N -0.006 120.303 120.200 0.182 0.000 2.077 413 E HA -0.187 4.163 4.350 0.000 0.000 0.193 413 E C 2.305 178.967 176.600 0.102 0.000 0.989 413 E CA 1.104 57.575 56.400 0.118 0.000 0.800 413 E CB -0.150 29.608 29.700 0.097 0.000 0.746 413 E HN 0.340 nan 8.360 nan 0.000 0.452 414 A N 1.011 123.891 122.820 0.100 0.000 1.969 414 A HA -0.031 4.290 4.320 0.000 0.000 0.218 414 A C 2.327 179.983 177.584 0.119 0.000 1.169 414 A CA 1.599 53.692 52.037 0.093 0.000 0.635 414 A CB -0.562 18.487 19.000 0.081 0.000 0.810 414 A HN 0.421 nan 8.150 nan 0.000 0.445 415 A N -0.167 122.739 122.820 0.143 0.000 1.929 415 A HA -0.078 4.242 4.320 0.000 0.000 0.216 415 A C 2.224 179.888 177.584 0.134 0.000 1.176 415 A CA 1.505 53.638 52.037 0.160 0.000 0.628 415 A CB -0.430 18.667 19.000 0.162 0.000 0.816 415 A HN 0.563 nan 8.150 nan 0.000 0.444 416 R N -0.074 120.489 120.500 0.105 0.000 2.092 416 R HA -0.117 4.223 4.340 0.000 0.000 0.231 416 R C 2.081 178.427 176.300 0.076 0.000 1.119 416 R CA 2.182 58.327 56.100 0.075 0.000 0.970 416 R CB -0.422 29.910 30.300 0.054 0.000 0.864 416 R HN 0.584 nan 8.270 nan 0.000 0.440 417 T N -3.939 110.662 114.554 0.077 0.000 3.057 417 T HA 0.199 4.549 4.350 0.000 0.000 0.254 417 T C 1.348 176.089 174.700 0.069 0.000 1.094 417 T CA 0.489 62.628 62.100 0.065 0.000 1.088 417 T CB 0.443 69.345 68.868 0.056 0.000 0.934 417 T HN 0.431 nan 8.240 nan 0.000 0.497 418 G N 1.651 110.505 108.800 0.090 0.000 2.153 418 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 418 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 418 G C 0.073 175.008 174.900 0.059 0.000 0.994 418 G CA 0.217 45.370 45.100 0.087 0.000 0.698 418 G HN 0.722 nan 8.290 nan 0.000 0.521 419 R N 0.215 120.749 120.500 0.056 0.000 2.854 419 R HA 0.582 4.922 4.340 0.000 0.000 0.271 419 R C -2.444 173.880 176.300 0.039 0.000 0.996 419 R CA -1.931 54.193 56.100 0.040 0.000 0.961 419 R CB 2.060 32.380 30.300 0.033 0.000 1.182 419 R HN 0.110 nan 8.270 nan 0.000 0.479 420 P HA 0.113 nan 4.420 nan 0.000 0.274 420 P C -0.801 176.507 177.300 0.013 0.000 1.231 420 P CA -0.213 62.896 63.100 0.015 0.000 0.790 420 P CB 1.017 32.717 31.700 -0.000 0.000 0.951 421 V N 2.902 122.818 119.914 0.004 0.000 2.487 421 V HA 0.255 4.375 4.120 0.000 0.000 0.298 421 V C 0.511 176.582 176.094 -0.039 0.000 1.028 421 V CA -0.854 61.451 62.300 0.008 0.000 0.860 421 V CB 1.484 33.330 31.823 0.038 0.000 0.991 421 V HN 0.623 nan 8.190 nan 0.000 0.427 422 N N 2.834 121.516 118.700 -0.031 0.000 2.470 422 N HA 0.092 4.832 4.740 0.000 0.000 0.268 422 N C 0.589 175.999 175.510 -0.166 0.000 1.136 422 N CA 0.430 53.427 53.050 -0.088 0.000 0.961 422 N CB 1.676 40.140 38.487 -0.037 0.000 1.067 422 N HN 0.874 nan 8.380 nan 0.000 0.468 423 T N -0.633 113.667 114.554 -0.422 0.000 3.252 423 T HA 0.060 4.410 4.350 0.000 0.000 0.286 423 T C 0.183 174.201 174.700 -1.137 0.000 1.013 423 T CA -0.547 60.904 62.100 -1.081 0.000 0.914 423 T CB -0.075 68.124 68.868 -1.115 0.000 1.131 423 T HN 0.288 nan 8.240 nan 0.000 0.529 424 D N 2.017 122.111 120.400 -0.510 0.000 2.801 424 D HA 0.135 4.775 4.640 0.000 0.000 0.232 424 D C 0.325 176.552 176.300 -0.121 0.000 1.128 424 D CA -0.872 52.940 54.000 -0.314 0.000 1.003 424 D CB -0.509 40.195 40.800 -0.160 0.000 1.110 424 D HN 0.739 nan 8.370 nan 0.000 0.477 425 W N 0.800 122.113 121.300 0.021 0.000 3.316 425 W HA 0.444 5.104 4.660 0.000 0.000 0.327 425 W C 1.055 177.609 176.519 0.057 0.000 1.232 425 W CA -0.619 56.746 57.345 0.033 0.000 1.805 425 W CB -0.764 28.712 29.460 0.028 0.000 1.090 425 W HN 0.192 nan 8.180 nan 0.000 0.654 426 G N 1.010 109.956 108.800 0.242 0.000 2.248 426 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 426 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 426 G C -0.432 174.633 174.900 0.275 0.000 1.082 426 G CA -0.080 45.138 45.100 0.197 0.000 0.863 426 G HN 0.561 nan 8.290 nan 0.000 0.495 427 Y N 0.289 120.740 120.300 0.252 0.000 2.377 427 Y HA 0.509 5.059 4.550 0.000 0.000 0.330 427 Y C 0.103 176.081 175.900 0.130 0.000 1.108 427 Y CA -0.573 57.658 58.100 0.218 0.000 1.308 427 Y CB 1.228 39.866 38.460 0.297 0.000 1.216 427 Y HN 0.237 nan 8.280 nan 0.000 0.518 428 V N 7.918 127.454 119.914 -0.631 0.000 2.444 428 V HA 0.315 4.435 4.120 0.000 0.000 0.294 428 V C -0.471 175.123 176.094 -0.834 0.000 1.022 428 V CA -1.089 60.894 62.300 -0.529 0.000 0.850 428 V CB 1.278 32.962 31.823 -0.232 0.000 0.992 428 V HN 0.663 nan 8.190 nan 0.000 0.426 429 R N 3.851 123.938 120.500 -0.688 0.000 2.357 429 R HA 0.147 4.487 4.340 0.000 0.000 0.330 429 R C 0.107 176.183 176.300 -0.373 0.000 1.102 429 R CA -0.012 55.721 56.100 -0.612 0.000 0.974 429 R CB -0.062 29.688 30.300 -0.917 0.000 1.002 429 R HN 0.744 nan 8.270 nan 0.000 0.463 430 Q N 3.562 123.205 119.800 -0.261 0.000 2.271 430 Q HA 0.271 4.611 4.340 0.000 0.000 0.273 430 Q C 0.923 176.851 176.000 -0.121 0.000 1.051 430 Q CA 1.551 57.266 55.803 -0.146 0.000 0.901 430 Q CB 0.463 29.154 28.738 -0.078 0.000 1.174 430 Q HN 0.851 nan 8.270 nan 0.000 0.385 431 G N 2.621 111.361 108.800 -0.099 0.000 2.176 431 G HA2 -0.062 3.898 3.960 0.000 0.000 0.253 431 G HA3 -0.062 3.898 3.960 0.000 0.000 0.253 431 G C 0.575 175.415 174.900 -0.099 0.000 0.979 431 G CA 0.086 45.143 45.100 -0.073 0.000 0.641 431 G HN 1.766 nan 8.290 nan 0.000 0.530 432 G N -1.864 106.838 108.800 -0.163 0.000 2.795 432 G HA2 0.143 4.103 3.960 0.000 0.000 0.664 432 G HA3 0.143 4.103 3.960 0.000 0.000 0.664 432 G C -0.103 174.634 174.900 -0.271 0.000 1.381 432 G CA -0.004 45.006 45.100 -0.150 0.000 0.853 432 G HN 1.213 nan 8.290 nan 0.000 0.545 433 Y N 0.000 120.247 120.300 -0.088 0.000 2.660 433 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 433 Y CA 0.000 58.012 58.100 -0.146 0.000 1.940 433 Y CB 0.000 38.431 38.460 -0.048 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758