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_F DATA FIRST_RESID 53 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.584 177.584 -0.000 0.000 1.274 53 A CA 0.000 52.037 52.037 0.000 0.000 0.836 53 A CB 0.000 19.000 19.000 0.000 0.000 0.831 54 T N 0.037 114.591 114.554 -0.000 0.000 2.916 54 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 54 T C -0.049 174.650 174.700 -0.001 0.000 1.055 54 T CA -0.820 61.280 62.100 -0.001 0.000 1.009 54 T CB 0.968 69.835 68.868 -0.001 0.000 1.118 54 T HN 0.748 nan 8.240 nan 0.000 0.497 55 L N 2.854 124.075 121.223 -0.003 0.000 2.483 55 L HA 0.301 4.641 4.340 -0.000 0.000 0.276 55 L C -1.345 175.523 176.870 -0.003 0.000 1.213 55 L CA -1.546 53.291 54.840 -0.004 0.000 0.843 55 L CB 0.009 42.064 42.059 -0.005 0.000 1.107 55 L HN 0.599 nan 8.230 nan 0.000 0.487 56 P HA 0.047 nan 4.420 nan 0.000 0.272 56 P C 0.136 177.435 177.300 -0.002 0.000 1.230 56 P CA -0.311 62.789 63.100 -0.001 0.000 0.788 56 P CB 0.948 32.648 31.700 -0.000 0.000 0.949 57 A N 2.945 125.765 122.820 -0.000 0.000 1.884 57 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 57 A C 2.382 179.964 177.584 -0.003 0.000 1.197 57 A CA 2.566 54.603 52.037 -0.001 0.000 0.637 57 A CB -1.987 17.014 19.000 0.002 0.000 0.827 57 A HN 0.680 nan 8.150 nan 0.000 0.450 58 G N -0.715 108.083 108.800 -0.003 0.000 2.513 58 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.219 58 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.219 58 G C 1.783 176.674 174.900 -0.014 0.000 1.160 58 G CA 1.994 47.089 45.100 -0.009 0.000 0.767 58 G HN 0.981 nan 8.290 nan 0.000 0.571 59 A N 1.053 123.864 122.820 -0.014 0.000 1.898 59 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 59 A C 2.738 180.314 177.584 -0.013 0.000 1.181 59 A CA 2.609 54.636 52.037 -0.017 0.000 0.620 59 A CB -0.751 18.240 19.000 -0.016 0.000 0.819 59 A HN 0.839 nan 8.150 nan 0.000 0.442 60 S N -0.533 115.162 115.700 -0.010 0.000 2.474 60 S HA -0.151 4.319 4.470 -0.000 0.000 0.235 60 S C 1.613 176.208 174.600 -0.008 0.000 0.997 60 S CA 1.192 59.388 58.200 -0.008 0.000 0.949 60 S CB -0.377 62.820 63.200 -0.005 0.000 0.766 60 S HN 0.697 nan 8.310 nan 0.000 0.517 61 Q N 0.779 120.574 119.800 -0.008 0.000 2.425 61 Q HA 0.226 4.566 4.340 -0.000 0.000 0.204 61 Q C -0.265 175.729 176.000 -0.009 0.000 0.933 61 Q CA -0.009 55.790 55.803 -0.007 0.000 0.939 61 Q CB 0.147 28.882 28.738 -0.006 0.000 1.044 61 Q HN 0.404 nan 8.270 nan 0.000 0.513 62 V N 3.681 123.587 119.914 -0.013 0.000 2.485 62 V HA 0.057 4.177 4.120 -0.000 0.000 0.287 62 V C -1.915 174.172 176.094 -0.012 0.000 1.022 62 V CA -1.120 61.171 62.300 -0.015 0.000 1.067 62 V CB -0.044 31.767 31.823 -0.020 0.000 0.967 62 V HN 0.121 nan 8.190 nan 0.000 0.479 63 P HA 0.144 nan 4.420 nan 0.000 0.269 63 P C 0.854 178.149 177.300 -0.009 0.000 1.209 63 P CA -0.104 62.991 63.100 -0.009 0.000 0.776 63 P CB 0.414 32.109 31.700 -0.008 0.000 0.876 64 T N -3.043 111.507 114.554 -0.008 0.000 3.107 64 T HA 0.104 4.454 4.350 -0.000 0.000 0.249 64 T C 0.593 175.288 174.700 -0.007 0.000 1.096 64 T CA -0.047 62.049 62.100 -0.008 0.000 1.012 64 T CB -0.736 68.128 68.868 -0.007 0.000 0.977 64 T HN 0.525 nan 8.240 nan 0.000 0.527 65 T N 0.176 114.727 114.554 -0.007 0.000 2.932 65 T HA 0.614 4.964 4.350 -0.000 0.000 0.289 65 T C -3.075 171.621 174.700 -0.006 0.000 1.039 65 T CA -2.161 59.936 62.100 -0.006 0.000 1.024 65 T CB 1.391 70.257 68.868 -0.004 0.000 1.090 65 T HN -0.082 nan 8.240 nan 0.000 0.496 66 P HA 0.409 nan 4.420 nan 0.000 0.261 66 P C -0.944 176.353 177.300 -0.005 0.000 1.183 66 P CA -0.072 63.025 63.100 -0.005 0.000 0.761 66 P CB 0.113 31.810 31.700 -0.004 0.000 0.785 67 A N 2.900 125.717 122.820 -0.006 0.000 2.604 67 A HA 0.671 4.991 4.320 -0.000 0.000 0.295 67 A C 0.083 177.664 177.584 -0.006 0.000 1.067 67 A CA -0.376 51.658 52.037 -0.005 0.000 0.683 67 A CB 1.245 20.241 19.000 -0.006 0.000 1.281 67 A HN 0.572 nan 8.150 nan 0.000 0.407 68 G N 0.726 109.523 108.800 -0.004 0.000 2.544 68 G HA2 0.505 4.465 3.960 -0.000 0.000 0.242 68 G HA3 0.505 4.465 3.960 -0.000 0.000 0.242 68 G C -0.162 174.735 174.900 -0.005 0.000 1.247 68 G CA -0.209 44.889 45.100 -0.003 0.000 0.840 68 G HN 0.688 nan 8.290 nan 0.000 0.578 69 R N 0.239 120.735 120.500 -0.006 0.000 2.855 69 R HA 0.478 4.818 4.340 -0.000 0.000 0.266 69 R C -1.927 174.370 176.300 -0.004 0.000 1.034 69 R CA -1.273 54.821 56.100 -0.010 0.000 0.944 69 R CB 0.739 31.027 30.300 -0.020 0.000 1.219 69 R HN 0.586 nan 8.270 nan 0.000 0.474 70 P HA 0.237 nan 4.420 nan 0.000 0.277 70 P C -0.233 177.075 177.300 0.014 0.000 1.276 70 P CA -0.524 62.582 63.100 0.009 0.000 0.788 70 P CB 0.485 32.194 31.700 0.015 0.000 1.114 71 M N 1.447 121.066 119.600 0.032 0.000 2.238 71 M HA 0.143 4.623 4.480 -0.000 0.000 0.350 71 M C -1.620 174.714 176.300 0.057 0.000 1.321 71 M CA -1.245 54.080 55.300 0.042 0.000 1.097 71 M CB -0.365 32.266 32.600 0.052 0.000 1.713 71 M HN 0.336 nan 8.290 nan 0.000 0.455 72 P HA 0.121 nan 4.420 nan 0.000 0.274 72 P C -0.877 176.525 177.300 0.171 0.000 1.246 72 P CA -0.293 62.835 63.100 0.046 0.000 0.795 72 P CB 0.403 32.116 31.700 0.021 0.000 1.006 73 Y N -0.159 120.146 120.300 0.008 0.000 2.480 73 Y HA 0.257 4.807 4.550 0.000 0.000 0.338 73 Y C 1.101 177.010 175.900 0.014 0.000 1.220 73 Y CA -1.076 57.030 58.100 0.010 0.000 1.430 73 Y CB -0.248 38.216 38.460 0.008 0.000 1.311 73 Y HN 0.389 nan 8.280 nan 0.000 0.575 74 A N 4.638 127.550 122.820 0.153 0.000 2.260 74 A HA 0.543 4.863 4.320 -0.000 0.000 0.314 74 A C 0.504 178.133 177.584 0.076 0.000 1.257 74 A CA -0.620 51.472 52.037 0.092 0.000 0.871 74 A CB -0.422 18.613 19.000 0.058 0.000 1.166 74 A HN 0.809 nan 8.150 nan 0.000 0.522 75 I N -0.322 120.298 120.570 0.083 0.000 3.974 75 I HA 0.468 4.638 4.170 -0.000 0.000 0.334 75 I C 0.377 176.536 176.117 0.071 0.000 1.437 75 I CA -0.186 61.161 61.300 0.078 0.000 1.113 75 I CB -0.004 38.053 38.000 0.095 0.000 1.063 75 I HN 0.442 nan 8.210 nan 0.000 0.400 76 R N 2.984 123.521 120.500 0.062 0.000 2.629 76 R HA 0.429 4.769 4.340 -0.000 0.000 0.266 76 R C -3.184 173.144 176.300 0.046 0.000 1.051 76 R CA -1.458 54.676 56.100 0.057 0.000 0.895 76 R CB 1.966 32.303 30.300 0.062 0.000 1.246 76 R HN -0.143 nan 8.270 nan 0.000 0.459 77 P HA 0.064 nan 4.420 nan 0.000 0.261 77 P C -0.244 177.070 177.300 0.023 0.000 1.203 77 P CA 0.036 63.154 63.100 0.030 0.000 0.767 77 P CB 0.325 32.044 31.700 0.031 0.000 0.785 78 M N 5.576 125.186 119.600 0.016 0.000 2.274 78 M HA 0.314 4.793 4.480 -0.000 0.000 0.344 78 M C -1.930 174.363 176.300 -0.012 0.000 1.161 78 M CA -2.549 52.758 55.300 0.012 0.000 1.126 78 M CB 0.353 32.964 32.600 0.018 0.000 1.522 78 M HN 0.212 nan 8.290 nan 0.000 0.461 79 P HA 0.162 nan 4.420 nan 0.000 0.271 79 P C -0.564 176.711 177.300 -0.042 0.000 1.218 79 P CA 0.186 63.271 63.100 -0.025 0.000 0.780 79 P CB 1.340 33.044 31.700 0.006 0.000 0.901 80 E N 1.112 121.254 120.200 -0.096 0.000 2.476 80 E HA 0.064 4.414 4.350 -0.000 0.000 0.193 80 E C -0.187 176.401 176.600 -0.021 0.000 0.966 80 E CA 0.302 56.657 56.400 -0.075 0.000 1.114 80 E CB 0.281 29.890 29.700 -0.153 0.000 1.151 80 E HN 0.658 nan 8.360 nan 0.000 0.487 81 D N -1.750 118.634 120.400 -0.028 0.000 2.759 81 D HA 0.319 4.959 4.640 -0.000 0.000 0.321 81 D C -0.416 175.942 176.300 0.098 0.000 1.267 81 D CA -0.787 53.254 54.000 0.067 0.000 0.933 81 D CB 0.950 41.831 40.800 0.135 0.000 1.431 81 D HN -0.218 nan 8.370 nan 0.000 0.504 82 R N -0.111 120.469 120.500 0.134 0.000 2.688 82 R HA 0.207 4.547 4.340 -0.000 0.000 0.396 82 R C 0.764 177.174 176.300 0.184 0.000 1.081 82 R CA -0.210 55.990 56.100 0.168 0.000 1.093 82 R CB 0.205 30.583 30.300 0.130 0.000 1.338 82 R HN 0.686 nan 8.270 nan 0.000 0.613 83 R N -1.100 119.526 120.500 0.210 0.000 2.237 83 R HA 0.052 4.392 4.340 -0.000 0.000 0.219 83 R C -0.008 176.443 176.300 0.253 0.000 1.080 83 R CA 0.837 57.053 56.100 0.194 0.000 0.995 83 R CB -0.042 30.362 30.300 0.173 0.000 0.875 83 R HN -0.082 nan 8.270 nan 0.000 0.462 84 F N 1.933 121.949 119.950 0.110 0.000 2.332 84 F HA 0.509 5.036 4.527 -0.000 0.000 0.368 84 F C 0.082 175.953 175.800 0.119 0.000 1.110 84 F CA -1.273 56.770 58.000 0.073 0.000 1.087 84 F CB 1.423 40.467 39.000 0.072 0.000 1.235 84 F HN 0.038 nan 8.300 nan 0.000 0.470 85 G N 4.944 113.595 108.800 -0.248 0.000 2.338 85 G HA2 0.341 4.301 3.960 -0.000 0.000 0.298 85 G HA3 0.341 4.301 3.960 -0.000 0.000 0.298 85 G C -1.667 173.064 174.900 -0.282 0.000 1.140 85 G CA -0.140 44.872 45.100 -0.146 0.000 0.860 85 G HN 0.541 nan 8.290 nan 0.000 0.470 86 Y N 0.325 120.568 120.300 -0.095 0.000 2.528 86 Y HA 0.588 5.138 4.550 -0.000 0.000 0.335 86 Y C 0.474 176.332 175.900 -0.070 0.000 1.093 86 Y CA -0.511 57.572 58.100 -0.028 0.000 1.134 86 Y CB 2.592 41.180 38.460 0.213 0.000 1.253 86 Y HN 0.688 nan 8.280 nan 0.000 0.478 87 A N 3.096 126.014 122.820 0.165 0.000 2.363 87 A HA 0.622 4.942 4.320 -0.000 0.000 0.296 87 A C -1.460 176.222 177.584 0.164 0.000 1.237 87 A CA -0.526 51.559 52.037 0.080 0.000 0.773 87 A CB -0.312 18.684 19.000 -0.007 0.000 1.153 87 A HN 0.554 nan 8.150 nan 0.000 0.473 88 I N 2.559 123.185 120.570 0.094 0.000 2.352 88 I HA 0.228 4.397 4.170 -0.000 0.000 0.290 88 I C -0.000 176.131 176.117 0.025 0.000 1.036 88 I CA 0.044 61.383 61.300 0.064 0.000 1.336 88 I CB 1.463 39.428 38.000 -0.058 0.000 1.407 88 I HN 0.318 nan 8.210 nan 0.000 0.497 89 V N 6.009 125.939 119.914 0.026 0.000 2.333 89 V HA 0.771 4.891 4.120 -0.000 0.000 0.274 89 V C 0.527 176.586 176.094 -0.058 0.000 1.028 89 V CA -0.498 61.796 62.300 -0.010 0.000 0.851 89 V CB 0.597 32.386 31.823 -0.056 0.000 1.000 89 V HN 1.016 nan 8.190 nan 0.000 0.456 90 G N 5.007 113.796 108.800 -0.018 0.000 2.721 90 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.462 90 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.462 90 G C -0.786 174.092 174.900 -0.036 0.000 1.062 90 G CA -1.000 44.092 45.100 -0.013 0.000 1.233 90 G HN 0.527 nan 8.290 nan 0.000 0.545 91 L N 2.773 123.984 121.223 -0.021 0.000 2.533 91 L HA 0.464 4.804 4.340 -0.000 0.000 0.239 91 L C 1.563 178.434 176.870 0.001 0.000 1.376 91 L CA 0.870 55.692 54.840 -0.031 0.000 1.240 91 L CB -0.271 41.771 42.059 -0.027 0.000 1.487 91 L HN 0.688 nan 8.230 nan 0.000 0.419 92 G N -0.670 108.138 108.800 0.013 0.000 2.606 92 G HA2 0.219 4.179 3.960 -0.000 0.000 0.262 92 G HA3 0.219 4.179 3.960 -0.000 0.000 0.262 92 G C 0.879 175.821 174.900 0.070 0.000 1.394 92 G CA -0.401 44.737 45.100 0.062 0.000 1.044 92 G HN 0.312 nan 8.290 nan 0.000 0.553 93 K N -1.656 118.817 120.400 0.121 0.000 2.009 93 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 93 K C 2.114 178.798 176.600 0.140 0.000 1.049 93 K CA 1.528 57.891 56.287 0.128 0.000 0.929 93 K CB -0.403 32.191 32.500 0.158 0.000 0.714 93 K HN 0.426 nan 8.250 nan 0.000 0.440 94 Y N 0.766 121.083 120.300 0.027 0.000 2.200 94 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 94 Y C 1.993 177.815 175.900 -0.130 0.000 1.137 94 Y CA 1.171 59.251 58.100 -0.034 0.000 1.163 94 Y CB -0.635 37.837 38.460 0.019 0.000 0.988 94 Y HN 0.181 nan 8.280 nan 0.000 0.518 95 A N 0.099 122.823 122.820 -0.160 0.000 1.877 95 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 95 A C 2.292 179.717 177.584 -0.264 0.000 1.186 95 A CA 1.967 53.825 52.037 -0.298 0.000 0.620 95 A CB -1.046 17.834 19.000 -0.200 0.000 0.822 95 A HN 0.500 nan 8.150 nan 0.000 0.443 96 L N -0.847 120.290 121.223 -0.143 0.000 2.209 96 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 96 L C 2.130 178.954 176.870 -0.076 0.000 1.094 96 L CA 0.799 55.588 54.840 -0.084 0.000 0.790 96 L CB -0.600 41.453 42.059 -0.009 0.000 0.932 96 L HN 0.401 nan 8.230 nan 0.000 0.447 97 N N -0.593 118.048 118.700 -0.100 0.000 2.290 97 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 97 N C 1.722 177.080 175.510 -0.254 0.000 1.016 97 N CA 0.971 53.967 53.050 -0.090 0.000 0.871 97 N CB 0.282 38.771 38.487 0.002 0.000 0.987 97 N HN 0.382 nan 8.380 nan 0.000 0.431 98 Q N -0.091 119.403 119.800 -0.511 0.000 2.581 98 Q HA 0.221 4.561 4.340 -0.000 0.000 0.222 98 Q C 2.168 177.646 176.000 -0.869 0.000 0.904 98 Q CA 0.044 55.286 55.803 -0.934 0.000 0.923 98 Q CB -0.059 27.809 28.738 -1.449 0.000 1.117 98 Q HN 0.155 nan 8.270 nan 0.000 0.618 99 I N 1.631 121.710 120.570 -0.819 0.000 2.163 99 I HA -0.182 3.988 4.170 -0.000 0.000 0.240 99 I C 2.530 178.524 176.117 -0.206 0.000 1.081 99 I CA 1.191 62.178 61.300 -0.522 0.000 1.353 99 I CB -1.213 36.442 38.000 -0.575 0.000 1.054 99 I HN 0.115 nan 8.210 nan 0.000 0.407 100 L N 0.529 121.627 121.223 -0.208 0.000 2.017 100 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 100 L C -0.157 176.719 176.870 0.009 0.000 1.073 100 L CA 1.740 56.457 54.840 -0.205 0.000 0.745 100 L CB -2.195 39.439 42.059 -0.707 0.000 0.894 100 L HN 0.175 nan 8.230 nan 0.000 0.432 101 P HA -0.101 nan 4.420 nan 0.000 0.225 101 P C 1.423 178.763 177.300 0.067 0.000 1.148 101 P CA 1.346 64.523 63.100 0.129 0.000 0.779 101 P CB -0.133 31.588 31.700 0.036 0.000 0.780 102 G N -1.864 106.912 108.800 -0.041 0.000 2.534 102 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 102 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 102 G C 1.083 175.950 174.900 -0.054 0.000 1.128 102 G CA 0.010 45.075 45.100 -0.059 0.000 0.784 102 G HN 0.174 nan 8.290 nan 0.000 0.542 103 F N 1.724 121.661 119.950 -0.022 0.000 2.234 103 F HA 0.063 4.590 4.527 -0.000 0.000 0.299 103 F C 2.937 178.763 175.800 0.043 0.000 1.087 103 F CA 0.762 58.763 58.000 0.001 0.000 1.340 103 F CB -0.063 38.925 39.000 -0.019 0.000 1.031 103 F HN 0.223 nan 8.300 nan 0.000 0.500 104 A N 0.213 123.170 122.820 0.228 0.000 1.917 104 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 104 A C 2.481 180.128 177.584 0.105 0.000 1.182 104 A CA 1.988 54.119 52.037 0.157 0.000 0.633 104 A CB -1.579 17.498 19.000 0.129 0.000 0.819 104 A HN 0.400 nan 8.150 nan 0.000 0.448 105 G N -1.766 107.084 108.800 0.084 0.000 2.813 105 G HA2 0.154 4.114 3.960 -0.000 0.000 0.209 105 G HA3 0.154 4.114 3.960 -0.000 0.000 0.209 105 G C 0.561 175.483 174.900 0.037 0.000 1.150 105 G CA 0.483 45.618 45.100 0.059 0.000 0.785 105 G HN 0.497 nan 8.290 nan 0.000 0.535 106 C N 0.355 119.678 119.300 0.038 0.000 2.703 106 C HA 0.178 4.638 4.460 -0.000 0.000 0.411 106 C C 1.614 176.601 174.990 -0.006 0.000 1.290 106 C CA 0.080 59.109 59.018 0.019 0.000 2.054 106 C CB 0.787 28.558 27.740 0.052 0.000 2.732 106 C HN 0.553 nan 8.230 nan 0.000 0.650 107 Q N -0.500 119.249 119.800 -0.086 0.000 2.247 107 Q HA 0.111 4.451 4.340 -0.000 0.000 0.211 107 Q C 0.111 175.754 176.000 -0.595 0.000 0.861 107 Q CA 0.689 56.306 55.803 -0.310 0.000 0.949 107 Q CB 0.374 28.881 28.738 -0.385 0.000 1.115 107 Q HN 0.905 nan 8.270 nan 0.000 0.507 108 H N -1.927 117.200 119.070 0.096 0.000 3.474 108 H HA 0.274 4.830 4.556 0.000 0.000 0.259 108 H C -0.717 174.749 175.328 0.230 0.000 1.164 108 H CA -0.207 55.913 56.048 0.120 0.000 1.078 108 H CB 1.139 30.933 29.762 0.053 0.000 1.957 108 H HN -0.101 nan 8.280 nan 0.000 0.765 109 S N 1.127 117.038 115.700 0.352 0.000 2.568 109 S HA 0.736 5.206 4.470 -0.000 0.000 0.293 109 S C -0.440 174.468 174.600 0.513 0.000 1.089 109 S CA -1.048 57.468 58.200 0.528 0.000 0.945 109 S CB 2.452 65.994 63.200 0.569 0.000 1.077 109 S HN 0.503 nan 8.310 nan 0.000 0.485 110 R N 0.107 120.913 120.500 0.510 0.000 2.764 110 R HA 0.634 4.974 4.340 -0.000 0.000 0.270 110 R C -1.773 174.464 176.300 -0.106 0.000 1.014 110 R CA -0.928 55.300 56.100 0.212 0.000 0.904 110 R CB 0.669 31.048 30.300 0.131 0.000 1.236 110 R HN 0.529 nan 8.270 nan 0.000 0.466 111 I N 2.138 122.457 120.570 -0.419 0.000 2.301 111 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 111 I C 0.599 176.602 176.117 -0.190 0.000 1.046 111 I CA -0.167 60.817 61.300 -0.525 0.000 1.282 111 I CB 1.570 39.192 38.000 -0.631 0.000 1.409 111 I HN 0.850 nan 8.210 nan 0.000 0.484 112 E N 5.369 125.505 120.200 -0.107 0.000 2.132 112 E HA 0.270 4.620 4.350 -0.000 0.000 0.193 112 E C 0.254 176.841 176.600 -0.021 0.000 0.951 112 E CA 0.531 56.902 56.400 -0.048 0.000 0.843 112 E CB 0.519 30.193 29.700 -0.043 0.000 0.807 112 E HN 0.716 nan 8.360 nan 0.000 0.467 113 A N -0.403 122.407 122.820 -0.017 0.000 2.530 113 A HA 0.731 5.051 4.320 -0.000 0.000 0.288 113 A C -1.574 176.024 177.584 0.024 0.000 1.172 113 A CA -0.756 51.306 52.037 0.043 0.000 0.733 113 A CB 1.089 20.151 19.000 0.103 0.000 1.320 113 A HN 0.119 nan 8.150 nan 0.000 0.419 114 L N 0.161 121.430 121.223 0.077 0.000 2.401 114 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 114 L C -1.299 175.631 176.870 0.100 0.000 0.991 114 L CA -1.003 53.862 54.840 0.041 0.000 0.818 114 L CB 2.279 44.338 42.059 -0.000 0.000 1.321 114 L HN 0.419 nan 8.230 nan 0.000 0.413 115 V N 1.287 121.233 119.914 0.054 0.000 2.409 115 V HA 0.618 4.738 4.120 -0.000 0.000 0.290 115 V C -0.303 175.698 176.094 -0.155 0.000 1.017 115 V CA -0.303 62.019 62.300 0.037 0.000 0.841 115 V CB 1.497 33.407 31.823 0.145 0.000 1.003 115 V HN 0.809 nan 8.190 nan 0.000 0.426 116 S N 3.000 118.515 115.700 -0.308 0.000 2.618 116 S HA 0.731 5.201 4.470 -0.000 0.000 0.277 116 S C 0.774 174.991 174.600 -0.637 0.000 1.138 116 S CA 0.249 58.201 58.200 -0.413 0.000 0.844 116 S CB 2.113 65.219 63.200 -0.157 0.000 1.127 116 S HN 0.902 nan 8.310 nan 0.000 0.474 117 G N 1.473 109.999 108.800 -0.456 0.000 3.126 117 G HA2 0.145 4.105 3.960 -0.000 0.000 0.224 117 G HA3 0.145 4.105 3.960 -0.000 0.000 0.224 117 G C 0.121 174.998 174.900 -0.038 0.000 1.142 117 G CA -0.177 44.815 45.100 -0.179 0.000 0.759 117 G HN 0.567 nan 8.290 nan 0.000 0.550 118 N N 0.829 119.498 118.700 -0.052 0.000 2.696 118 N HA 0.439 5.179 4.740 -0.000 0.000 0.246 118 N C 1.226 176.717 175.510 -0.033 0.000 1.057 118 N CA 0.061 53.100 53.050 -0.018 0.000 0.867 118 N CB 1.313 39.802 38.487 0.004 0.000 1.141 118 N HN -0.039 nan 8.380 nan 0.000 0.517 119 A N 2.636 125.436 122.820 -0.033 0.000 1.908 119 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 119 A C 1.806 179.379 177.584 -0.020 0.000 1.181 119 A CA 1.512 53.529 52.037 -0.032 0.000 0.627 119 A CB -0.506 18.477 19.000 -0.029 0.000 0.818 119 A HN 0.775 nan 8.150 nan 0.000 0.445 120 E N -0.049 120.145 120.200 -0.011 0.000 2.118 120 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 120 E C 2.059 178.657 176.600 -0.003 0.000 0.992 120 E CA 1.762 58.158 56.400 -0.006 0.000 0.804 120 E CB -0.154 29.546 29.700 -0.001 0.000 0.741 120 E HN 0.685 nan 8.360 nan 0.000 0.458 121 K N -0.077 120.322 120.400 -0.002 0.000 2.044 121 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 121 K C 2.144 178.745 176.600 0.003 0.000 1.049 121 K CA 0.943 57.232 56.287 0.004 0.000 0.945 121 K CB -0.193 32.310 32.500 0.006 0.000 0.724 121 K HN 0.116 nan 8.250 nan 0.000 0.440 122 A N 1.838 124.652 122.820 -0.010 0.000 1.978 122 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 122 A C 2.031 179.616 177.584 0.001 0.000 1.170 122 A CA 1.888 53.918 52.037 -0.011 0.000 0.636 122 A CB -0.499 18.483 19.000 -0.030 0.000 0.810 122 A HN 0.423 nan 8.150 nan 0.000 0.448 123 K N -0.295 120.103 120.400 -0.003 0.000 2.057 123 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 123 K C 1.796 178.401 176.600 0.008 0.000 1.050 123 K CA 1.563 57.850 56.287 -0.001 0.000 0.935 123 K CB -0.289 32.207 32.500 -0.007 0.000 0.715 123 K HN 0.509 nan 8.250 nan 0.000 0.439 124 I N 0.622 121.198 120.570 0.011 0.000 2.252 124 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 124 I C 2.134 178.273 176.117 0.036 0.000 1.102 124 I CA 0.821 62.130 61.300 0.015 0.000 1.385 124 I CB -0.073 37.935 38.000 0.013 0.000 1.064 124 I HN -0.011 nan 8.210 nan 0.000 0.414 125 V N 0.971 120.919 119.914 0.056 0.000 2.515 125 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 125 V C 2.647 178.840 176.094 0.165 0.000 1.058 125 V CA 1.740 64.115 62.300 0.124 0.000 1.064 125 V CB -0.874 31.001 31.823 0.088 0.000 0.675 125 V HN 0.467 nan 8.190 nan 0.000 0.461 126 A N 0.092 122.962 122.820 0.083 0.000 1.930 126 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 126 A C 2.359 179.982 177.584 0.065 0.000 1.175 126 A CA 1.758 53.838 52.037 0.072 0.000 0.627 126 A CB -0.558 18.460 19.000 0.030 0.000 0.815 126 A HN 0.546 nan 8.150 nan 0.000 0.443 127 A N -0.183 122.658 122.820 0.035 0.000 2.066 127 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 127 A C 1.790 179.358 177.584 -0.027 0.000 1.157 127 A CA 1.295 53.334 52.037 0.004 0.000 0.670 127 A CB -0.340 18.656 19.000 -0.006 0.000 0.804 127 A HN 0.636 nan 8.150 nan 0.000 0.453 128 E N -1.872 118.306 120.200 -0.037 0.000 2.299 128 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 128 E C 0.150 176.513 176.600 -0.396 0.000 0.998 128 E CA 0.736 57.015 56.400 -0.202 0.000 0.851 128 E CB -0.059 29.505 29.700 -0.226 0.000 0.795 128 E HN 0.815 nan 8.360 nan 0.000 0.492 129 Y N -0.268 120.012 120.300 -0.033 0.000 2.696 129 Y HA 0.289 4.839 4.550 0.000 0.000 0.260 129 Y C 1.234 177.109 175.900 -0.041 0.000 1.165 129 Y CA -0.073 58.002 58.100 -0.041 0.000 1.189 129 Y CB 1.156 39.576 38.460 -0.066 0.000 1.180 129 Y HN 0.032 nan 8.280 nan 0.000 0.538 130 G N 0.862 109.692 108.800 0.049 0.000 2.296 130 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.282 130 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.282 130 G C 0.051 174.972 174.900 0.035 0.000 1.014 130 G CA 0.475 45.593 45.100 0.029 0.000 0.812 130 G HN 0.175 nan 8.290 nan 0.000 0.508 131 V N 0.310 120.253 119.914 0.048 0.000 2.614 131 V HA 0.266 4.386 4.120 -0.000 0.000 0.291 131 V C 0.862 176.966 176.094 0.016 0.000 1.049 131 V CA -0.180 62.135 62.300 0.025 0.000 1.038 131 V CB 1.522 33.356 31.823 0.019 0.000 0.980 131 V HN 0.462 nan 8.190 nan 0.000 0.481 132 D N 6.241 126.648 120.400 0.011 0.000 2.412 132 D HA 0.093 4.733 4.640 -0.000 0.000 0.257 132 D C -1.532 174.768 176.300 -0.001 0.000 1.217 132 D CA -1.243 52.760 54.000 0.004 0.000 0.897 132 D CB 1.305 42.107 40.800 0.004 0.000 1.132 132 D HN 0.267 nan 8.370 nan 0.000 0.493 133 P HA -0.164 nan 4.420 nan 0.000 0.223 133 P C 0.527 177.804 177.300 -0.038 0.000 1.140 133 P CA 1.118 64.207 63.100 -0.018 0.000 0.783 133 P CB 0.154 31.843 31.700 -0.018 0.000 0.759 134 R N -1.153 119.321 120.500 -0.042 0.000 2.334 134 R HA 0.143 4.483 4.340 -0.000 0.000 0.216 134 R C 1.084 177.321 176.300 -0.105 0.000 0.905 134 R CA 0.235 56.288 56.100 -0.078 0.000 1.064 134 R CB 0.185 30.447 30.300 -0.064 0.000 1.046 134 R HN 0.129 nan 8.270 nan 0.000 0.508 135 K N 1.053 121.434 120.400 -0.030 0.000 2.446 135 K HA 0.224 4.544 4.320 -0.000 0.000 0.203 135 K C 0.174 176.852 176.600 0.130 0.000 1.027 135 K CA 0.193 56.522 56.287 0.068 0.000 1.166 135 K CB 0.489 33.047 32.500 0.098 0.000 0.869 135 K HN 0.172 nan 8.250 nan 0.000 0.504 136 I N 1.977 122.541 120.570 -0.010 0.000 2.301 136 I HA 0.115 4.285 4.170 -0.000 0.000 0.292 136 I C -0.333 175.765 176.117 -0.031 0.000 1.046 136 I CA -0.649 60.670 61.300 0.030 0.000 1.282 136 I CB 0.073 38.060 38.000 -0.021 0.000 1.409 136 I HN -0.090 nan 8.210 nan 0.000 0.484 137 Y N 4.079 124.372 120.300 -0.011 0.000 2.403 137 Y HA 0.334 4.884 4.550 -0.000 0.000 0.323 137 Y C 0.414 176.288 175.900 -0.043 0.000 1.226 137 Y CA -0.574 57.533 58.100 0.012 0.000 1.235 137 Y CB 0.823 39.341 38.460 0.097 0.000 1.248 137 Y HN 0.461 nan 8.280 nan 0.000 0.489 138 D N -0.585 119.891 120.400 0.126 0.000 2.385 138 D HA 0.130 4.770 4.640 -0.000 0.000 0.254 138 D C 0.096 176.462 176.300 0.110 0.000 1.053 138 D CA -0.365 53.631 54.000 -0.007 0.000 0.992 138 D CB 0.816 41.632 40.800 0.027 0.000 1.145 138 D HN 0.431 nan 8.370 nan 0.000 0.523 139 Y N 0.119 120.541 120.300 0.204 0.000 2.509 139 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 139 Y C 2.438 178.482 175.900 0.240 0.000 1.133 139 Y CA 0.425 58.687 58.100 0.271 0.000 1.283 139 Y CB -0.247 38.356 38.460 0.238 0.000 1.001 139 Y HN 0.191 nan 8.280 nan 0.000 0.555 140 S N 0.482 116.357 115.700 0.293 0.000 2.336 140 S HA -0.133 4.337 4.470 -0.000 0.000 0.216 140 S C 1.540 176.254 174.600 0.190 0.000 1.032 140 S CA 1.389 59.707 58.200 0.197 0.000 0.973 140 S CB -0.435 62.843 63.200 0.129 0.000 0.888 140 S HN 0.681 nan 8.310 nan 0.000 0.455 141 N N 1.423 120.240 118.700 0.195 0.000 2.383 141 N HA 0.076 4.816 4.740 -0.000 0.000 0.192 141 N C 0.995 176.693 175.510 0.314 0.000 1.141 141 N CA -0.088 53.075 53.050 0.187 0.000 0.851 141 N CB -0.785 37.766 38.487 0.106 0.000 0.976 141 N HN 0.306 nan 8.380 nan 0.000 0.465 142 F N 2.181 122.261 119.950 0.216 0.000 2.111 142 F HA -0.280 4.247 4.527 -0.000 0.000 0.300 142 F C 0.632 176.465 175.800 0.055 0.000 1.088 142 F CA 1.808 59.914 58.000 0.178 0.000 1.243 142 F CB -0.474 38.639 39.000 0.189 0.000 0.996 142 F HN 0.033 nan 8.300 nan 0.000 0.483 143 D N -0.139 120.164 120.400 -0.162 0.000 2.351 143 D HA -0.137 4.503 4.640 -0.000 0.000 0.216 143 D C 1.839 178.020 176.300 -0.200 0.000 0.968 143 D CA 0.675 54.498 54.000 -0.294 0.000 0.899 143 D CB -0.227 40.516 40.800 -0.094 0.000 0.907 143 D HN 0.239 nan 8.370 nan 0.000 0.514 144 K N 0.837 121.222 120.400 -0.025 0.000 2.365 144 K HA -0.009 4.311 4.320 -0.000 0.000 0.199 144 K C 2.049 178.712 176.600 0.105 0.000 1.045 144 K CA 0.263 56.611 56.287 0.102 0.000 0.962 144 K CB -0.246 32.387 32.500 0.221 0.000 0.759 144 K HN 0.482 nan 8.250 nan 0.000 0.469 145 I N -1.928 118.521 120.570 -0.202 0.000 2.530 145 I HA -0.185 3.985 4.170 -0.000 0.000 0.257 145 I C 2.031 178.011 176.117 -0.229 0.000 1.179 145 I CA 1.257 62.296 61.300 -0.434 0.000 1.440 145 I CB -0.636 36.867 38.000 -0.828 0.000 1.087 145 I HN -0.132 nan 8.210 nan 0.000 0.440 146 A N 1.849 124.547 122.820 -0.204 0.000 2.070 146 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 146 A C 2.126 179.663 177.584 -0.080 0.000 1.159 146 A CA 1.355 53.306 52.037 -0.144 0.000 0.656 146 A CB -0.516 18.408 19.000 -0.127 0.000 0.800 146 A HN 0.574 nan 8.150 nan 0.000 0.453 147 K N -0.266 120.110 120.400 -0.040 0.000 2.476 147 K HA 0.052 4.372 4.320 -0.000 0.000 0.196 147 K C -0.578 176.020 176.600 -0.004 0.000 1.025 147 K CA 0.241 56.520 56.287 -0.014 0.000 1.138 147 K CB 0.170 32.673 32.500 0.006 0.000 0.860 147 K HN 0.284 nan 8.250 nan 0.000 0.515 148 D N 0.655 121.044 120.400 -0.019 0.000 2.389 148 D HA 0.102 4.742 4.640 -0.000 0.000 0.256 148 D C -1.937 174.334 176.300 -0.050 0.000 1.239 148 D CA -2.339 51.653 54.000 -0.014 0.000 0.925 148 D CB 1.486 42.303 40.800 0.029 0.000 1.145 148 D HN -0.152 nan 8.370 nan 0.000 0.542 149 P HA -0.135 nan 4.420 nan 0.000 0.228 149 P C 1.040 178.301 177.300 -0.065 0.000 1.151 149 P CA 0.465 63.533 63.100 -0.054 0.000 0.770 149 P CB 0.686 32.367 31.700 -0.033 0.000 0.786 150 K N 0.293 120.660 120.400 -0.055 0.000 2.097 150 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 150 K C 1.166 177.698 176.600 -0.113 0.000 1.049 150 K CA 0.611 56.861 56.287 -0.060 0.000 0.933 150 K CB -0.751 31.730 32.500 -0.033 0.000 0.717 150 K HN 0.229 nan 8.250 nan 0.000 0.442 151 I N 2.125 122.619 120.570 -0.126 0.000 2.372 151 I HA -0.060 4.110 4.170 -0.000 0.000 0.298 151 I C 0.464 176.432 176.117 -0.248 0.000 1.137 151 I CA 0.077 61.266 61.300 -0.185 0.000 1.314 151 I CB 0.575 38.465 38.000 -0.182 0.000 1.444 151 I HN 0.162 nan 8.210 nan 0.000 0.541 152 D N 5.099 125.262 120.400 -0.395 0.000 2.183 152 D HA 0.103 4.743 4.640 -0.000 0.000 0.205 152 D C 0.764 176.816 176.300 -0.414 0.000 0.962 152 D CA 0.794 54.510 54.000 -0.473 0.000 0.849 152 D CB 0.632 40.847 40.800 -0.974 0.000 0.978 152 D HN 0.606 nan 8.370 nan 0.000 0.488 153 A N 0.052 122.540 122.820 -0.554 0.000 2.569 153 A HA 0.583 4.903 4.320 -0.000 0.000 0.290 153 A C -1.169 176.308 177.584 -0.178 0.000 1.136 153 A CA -0.534 51.302 52.037 -0.334 0.000 0.710 153 A CB 1.886 20.651 19.000 -0.392 0.000 1.303 153 A HN -0.095 nan 8.150 nan 0.000 0.413 154 V N 0.663 120.565 119.914 -0.020 0.000 2.604 154 V HA 0.454 4.574 4.120 -0.000 0.000 0.305 154 V C -1.454 174.811 176.094 0.285 0.000 1.043 154 V CA -0.486 61.900 62.300 0.143 0.000 0.888 154 V CB 1.708 33.624 31.823 0.154 0.000 0.995 154 V HN 0.762 nan 8.190 nan 0.000 0.429 155 Y N 5.098 125.531 120.300 0.221 0.000 2.402 155 Y HA 0.573 5.123 4.550 -0.000 0.000 0.332 155 Y C -0.128 175.810 175.900 0.063 0.000 0.960 155 Y CA -1.864 56.346 58.100 0.185 0.000 1.228 155 Y CB 1.104 39.694 38.460 0.218 0.000 1.120 155 Y HN 0.531 nan 8.280 nan 0.000 0.491 156 I N 7.901 128.686 120.570 0.359 0.000 2.322 156 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 156 I C 0.113 176.225 176.117 -0.008 0.000 1.060 156 I CA 0.305 61.646 61.300 0.067 0.000 1.309 156 I CB 0.434 38.410 38.000 -0.041 0.000 1.415 156 I HN 0.507 nan 8.210 nan 0.000 0.492 157 I N 7.667 128.183 120.570 -0.091 0.000 3.064 157 I HA 0.282 4.452 4.170 -0.000 0.000 0.340 157 I C -0.145 175.938 176.117 -0.056 0.000 1.405 157 I CA -0.021 61.236 61.300 -0.073 0.000 0.912 157 I CB -0.102 37.796 38.000 -0.169 0.000 1.993 157 I HN 0.429 nan 8.210 nan 0.000 0.547 158 L N 1.106 122.280 121.223 -0.083 0.000 2.335 158 L HA 0.633 4.973 4.340 -0.000 0.000 0.268 158 L C -2.272 174.401 176.870 -0.328 0.000 1.016 158 L CA -2.073 52.622 54.840 -0.241 0.000 0.805 158 L CB 0.627 42.436 42.059 -0.416 0.000 1.311 158 L HN -0.076 nan 8.230 nan 0.000 0.456 159 P HA 0.026 nan 4.420 nan 0.000 0.267 159 P C -0.102 176.601 177.300 -0.994 0.000 1.201 159 P CA -0.033 62.171 63.100 -1.493 0.000 0.775 159 P CB 0.376 31.140 31.700 -1.561 0.000 0.854 160 N N 0.709 118.863 118.700 -0.911 0.000 2.091 160 N HA -0.179 4.561 4.740 -0.000 0.000 0.193 160 N C 1.672 176.818 175.510 -0.607 0.000 1.021 160 N CA 2.074 54.617 53.050 -0.845 0.000 0.862 160 N CB -0.956 37.411 38.487 -0.201 0.000 1.018 160 N HN 0.503 nan 8.380 nan 0.000 0.429 161 S N 0.625 116.111 115.700 -0.358 0.000 2.399 161 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 161 S C 1.797 176.301 174.600 -0.160 0.000 1.022 161 S CA 0.599 58.683 58.200 -0.193 0.000 0.983 161 S CB -0.512 62.611 63.200 -0.127 0.000 0.803 161 S HN 0.290 nan 8.310 nan 0.000 0.480 162 L N 0.554 121.636 121.223 -0.235 0.000 2.612 162 L HA 0.251 4.591 4.340 -0.000 0.000 0.230 162 L C 2.145 179.040 176.870 0.042 0.000 1.140 162 L CA 0.120 54.891 54.840 -0.116 0.000 0.896 162 L CB -0.614 41.258 42.059 -0.311 0.000 1.065 162 L HN 0.420 nan 8.230 nan 0.000 0.447 163 H N 0.245 119.275 119.070 -0.067 0.000 2.276 163 H HA -0.108 4.448 4.556 -0.000 0.000 0.301 163 H C 2.387 177.762 175.328 0.077 0.000 1.073 163 H CA 0.897 56.939 56.048 -0.011 0.000 1.311 163 H CB 0.287 30.045 29.762 -0.007 0.000 1.379 163 H HN 0.429 nan 8.280 nan 0.000 0.494 164 A N 1.749 124.697 122.820 0.213 0.000 1.859 164 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 164 A C 2.185 179.863 177.584 0.158 0.000 1.198 164 A CA 2.215 54.349 52.037 0.162 0.000 0.629 164 A CB -0.785 18.280 19.000 0.108 0.000 0.830 164 A HN 0.743 nan 8.150 nan 0.000 0.446 165 E N -2.047 118.241 120.200 0.147 0.000 2.401 165 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 165 E C 1.232 177.835 176.600 0.004 0.000 1.023 165 E CA 1.220 57.668 56.400 0.079 0.000 0.859 165 E CB -0.326 29.404 29.700 0.050 0.000 0.780 165 E HN 0.612 nan 8.360 nan 0.000 0.523 166 F N 0.298 120.237 119.950 -0.019 0.000 2.717 166 F HA 0.416 4.943 4.527 -0.000 0.000 0.297 166 F C 2.314 178.132 175.800 0.029 0.000 1.113 166 F CA 0.299 58.256 58.000 -0.072 0.000 1.319 166 F CB 0.318 39.159 39.000 -0.264 0.000 1.097 166 F HN 0.114 nan 8.300 nan 0.000 0.595 167 A N 0.928 123.869 122.820 0.201 0.000 1.897 167 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 167 A C 2.153 179.854 177.584 0.195 0.000 1.181 167 A CA 1.614 53.729 52.037 0.129 0.000 0.620 167 A CB -1.011 18.103 19.000 0.189 0.000 0.821 167 A HN 0.417 nan 8.150 nan 0.000 0.443 168 I N -2.282 118.435 120.570 0.245 0.000 2.202 168 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 168 I C 2.360 178.592 176.117 0.192 0.000 1.091 168 I CA 1.690 63.149 61.300 0.264 0.000 1.368 168 I CB -0.594 37.496 38.000 0.149 0.000 1.058 168 I HN 0.100 nan 8.210 nan 0.000 0.410 169 R N 1.527 122.102 120.500 0.125 0.000 2.120 169 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 169 R C 2.563 178.940 176.300 0.130 0.000 1.123 169 R CA 1.500 57.670 56.100 0.116 0.000 0.975 169 R CB -0.542 29.825 30.300 0.112 0.000 0.866 169 R HN 0.579 nan 8.270 nan 0.000 0.446 170 A N 0.487 123.421 122.820 0.190 0.000 1.898 170 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 170 A C 1.785 179.295 177.584 -0.124 0.000 1.181 170 A CA 1.098 53.147 52.037 0.019 0.000 0.620 170 A CB -0.468 18.546 19.000 0.022 0.000 0.819 170 A HN 0.182 nan 8.150 nan 0.000 0.442 171 F N 0.478 120.446 119.950 0.030 0.000 2.234 171 F HA -0.061 4.466 4.527 0.000 0.000 0.299 171 F C 2.234 178.009 175.800 -0.042 0.000 1.087 171 F CA 1.310 59.301 58.000 -0.015 0.000 1.340 171 F CB -0.041 38.962 39.000 0.004 0.000 1.031 171 F HN 0.063 nan 8.300 nan 0.000 0.500 172 K N 0.096 120.581 120.400 0.142 0.000 2.148 172 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 172 K C 1.987 178.580 176.600 -0.012 0.000 1.050 172 K CA 1.088 57.407 56.287 0.053 0.000 0.942 172 K CB -0.911 31.607 32.500 0.030 0.000 0.724 172 K HN 0.213 nan 8.250 nan 0.000 0.446 173 A N 0.658 123.440 122.820 -0.064 0.000 2.252 173 A HA 0.227 4.547 4.320 -0.000 0.000 0.207 173 A C 1.019 178.535 177.584 -0.112 0.000 1.194 173 A CA 0.737 52.693 52.037 -0.135 0.000 0.809 173 A CB -0.563 18.276 19.000 -0.269 0.000 0.814 173 A HN 0.348 nan 8.150 nan 0.000 0.482 174 G N -0.129 108.638 108.800 -0.055 0.000 2.333 174 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.296 174 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.296 174 G C -0.158 174.665 174.900 -0.128 0.000 1.059 174 G CA 0.725 45.791 45.100 -0.056 0.000 1.050 174 G HN 0.640 nan 8.290 nan 0.000 0.508 175 K N -0.351 119.957 120.400 -0.154 0.000 2.482 175 K HA 0.466 4.786 4.320 -0.000 0.000 0.257 175 K C -0.198 176.219 176.600 -0.305 0.000 0.969 175 K CA -1.171 54.963 56.287 -0.256 0.000 0.842 175 K CB 1.515 33.876 32.500 -0.231 0.000 1.359 175 K HN 0.306 nan 8.250 nan 0.000 0.441 176 H N 0.841 119.860 119.070 -0.085 0.000 2.652 176 H HA 0.184 4.740 4.556 -0.000 0.000 0.349 176 H C -0.221 174.997 175.328 -0.183 0.000 1.099 176 H CA -0.199 55.831 56.048 -0.030 0.000 1.417 176 H CB 1.270 31.090 29.762 0.096 0.000 1.457 176 H HN 0.341 nan 8.280 nan 0.000 0.568 177 V N 1.783 121.635 119.914 -0.102 0.000 2.540 177 V HA 0.457 4.577 4.120 -0.000 0.000 0.302 177 V C -0.201 175.899 176.094 0.010 0.000 1.035 177 V CA -1.113 61.100 62.300 -0.146 0.000 0.873 177 V CB 1.920 33.488 31.823 -0.426 0.000 0.992 177 V HN 0.634 nan 8.190 nan 0.000 0.428 178 M N 6.920 126.528 119.600 0.014 0.000 2.066 178 M HA 0.658 5.138 4.480 -0.000 0.000 0.340 178 M C -0.929 175.337 176.300 -0.057 0.000 1.053 178 M CA 0.015 55.256 55.300 -0.098 0.000 0.983 178 M CB 0.693 33.099 32.600 -0.323 0.000 1.520 178 M HN 0.991 nan 8.290 nan 0.000 0.428 179 C N 5.451 124.724 119.300 -0.045 0.000 2.322 179 C HA 0.571 5.031 4.460 -0.000 0.000 0.324 179 C C 0.220 175.148 174.990 -0.104 0.000 1.284 179 C CA -0.568 58.410 59.018 -0.067 0.000 1.606 179 C CB 0.678 28.365 27.740 -0.088 0.000 2.251 179 C HN 0.876 nan 8.230 nan 0.000 0.502 180 E N 2.847 122.989 120.200 -0.097 0.000 2.425 180 E HA 0.190 4.540 4.350 -0.000 0.000 0.258 180 E C -0.165 176.357 176.600 -0.129 0.000 1.151 180 E CA 0.264 56.642 56.400 -0.037 0.000 0.958 180 E CB 0.716 30.459 29.700 0.073 0.000 0.968 180 E HN 0.749 nan 8.360 nan 0.000 0.451 181 K N 0.957 121.301 120.400 -0.093 0.000 2.095 181 K HA 0.479 4.799 4.320 -0.000 0.000 0.252 181 K C -2.473 174.200 176.600 0.121 0.000 0.977 181 K CA -1.995 54.237 56.287 -0.092 0.000 0.900 181 K CB -0.339 31.922 32.500 -0.397 0.000 1.060 181 K HN 0.097 nan 8.250 nan 0.000 0.449 182 P HA 0.001 nan 4.420 nan 0.000 0.274 182 P C 0.520 177.922 177.300 0.171 0.000 1.231 182 P CA -0.475 62.671 63.100 0.076 0.000 0.790 182 P CB 0.935 32.678 31.700 0.071 0.000 0.951 183 M N 2.073 121.736 119.600 0.104 0.000 2.226 183 M HA -0.207 4.273 4.480 -0.000 0.000 0.257 183 M C 0.501 176.959 176.300 0.263 0.000 1.070 183 M CA 2.603 57.992 55.300 0.149 0.000 1.087 183 M CB -0.377 32.281 32.600 0.097 0.000 1.278 183 M HN 0.573 nan 8.290 nan 0.000 0.426 184 A N -1.886 121.020 122.820 0.143 0.000 2.583 184 A HA 0.481 4.801 4.320 -0.000 0.000 0.289 184 A C 0.309 177.914 177.584 0.036 0.000 1.151 184 A CA -0.046 52.043 52.037 0.087 0.000 0.695 184 A CB 0.474 19.524 19.000 0.084 0.000 1.290 184 A HN 0.455 nan 8.150 nan 0.000 0.419 185 T N -2.016 112.543 114.554 0.008 0.000 3.235 185 T HA 0.454 4.804 4.350 -0.000 0.000 0.251 185 T C 0.363 175.080 174.700 0.029 0.000 1.060 185 T CA 0.616 62.730 62.100 0.022 0.000 0.949 185 T CB -0.482 68.390 68.868 0.007 0.000 1.020 185 T HN 1.555 nan 8.240 nan 0.000 0.564 186 S N -0.556 115.158 115.700 0.024 0.000 2.543 186 S HA 0.404 4.874 4.470 -0.000 0.000 0.273 186 S C 0.583 175.185 174.600 0.004 0.000 1.152 186 S CA -0.344 57.865 58.200 0.015 0.000 0.910 186 S CB 1.740 64.946 63.200 0.011 0.000 1.105 186 S HN 0.091 nan 8.310 nan 0.000 0.465 187 V N 4.858 124.762 119.914 -0.017 0.000 2.515 187 V HA 0.105 4.225 4.120 -0.000 0.000 0.250 187 V C 2.300 178.371 176.094 -0.038 0.000 1.058 187 V CA 2.764 65.037 62.300 -0.045 0.000 1.064 187 V CB -0.871 30.896 31.823 -0.092 0.000 0.675 187 V HN 1.020 nan 8.190 nan 0.000 0.461 188 A N -0.298 122.506 122.820 -0.027 0.000 1.898 188 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 188 A C 1.971 179.552 177.584 -0.004 0.000 1.181 188 A CA 1.873 53.898 52.037 -0.021 0.000 0.620 188 A CB -0.714 18.277 19.000 -0.016 0.000 0.819 188 A HN 0.619 nan 8.150 nan 0.000 0.442 189 D N -0.411 119.995 120.400 0.009 0.000 2.178 189 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 189 D C 1.995 178.320 176.300 0.041 0.000 0.974 189 D CA 1.272 55.290 54.000 0.029 0.000 0.841 189 D CB -0.508 40.315 40.800 0.038 0.000 0.953 189 D HN 0.449 nan 8.370 nan 0.000 0.478 190 C N 0.511 119.830 119.300 0.031 0.000 2.425 190 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 190 C C 2.704 177.712 174.990 0.029 0.000 1.280 190 C CA 0.480 59.522 59.018 0.040 0.000 1.744 190 C CB -0.685 27.068 27.740 0.022 0.000 1.989 190 C HN 0.300 nan 8.230 nan 0.000 0.491 191 Q N 0.894 120.697 119.800 0.004 0.000 2.123 191 Q HA -0.032 4.308 4.340 -0.000 0.000 0.199 191 Q C 2.312 178.311 176.000 -0.001 0.000 0.966 191 Q CA 1.492 57.292 55.803 -0.006 0.000 0.845 191 Q CB -0.344 28.380 28.738 -0.024 0.000 0.907 191 Q HN 0.551 nan 8.270 nan 0.000 0.439 192 R N -0.733 119.773 120.500 0.009 0.000 2.148 192 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 192 R C 2.207 178.524 176.300 0.029 0.000 1.103 192 R CA 1.454 57.562 56.100 0.013 0.000 0.983 192 R CB -0.206 30.107 30.300 0.023 0.000 0.874 192 R HN 0.387 nan 8.270 nan 0.000 0.451 193 M N 0.013 119.647 119.600 0.058 0.000 2.193 193 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 193 M C 2.176 178.495 176.300 0.033 0.000 1.071 193 M CA 1.474 56.842 55.300 0.113 0.000 1.140 193 M CB -0.101 32.593 32.600 0.158 0.000 1.369 193 M HN 0.065 nan 8.290 nan 0.000 0.423 194 I N 0.273 120.846 120.570 0.006 0.000 2.252 194 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 194 I C 1.809 177.853 176.117 -0.121 0.000 1.102 194 I CA 1.050 62.324 61.300 -0.043 0.000 1.385 194 I CB -0.575 37.423 38.000 -0.003 0.000 1.064 194 I HN 0.254 nan 8.210 nan 0.000 0.414 195 D N 1.357 121.704 120.400 -0.088 0.000 2.092 195 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 195 D C 2.260 178.459 176.300 -0.167 0.000 0.994 195 D CA 1.720 55.660 54.000 -0.099 0.000 0.828 195 D CB -0.277 40.489 40.800 -0.056 0.000 0.963 195 D HN 0.325 nan 8.370 nan 0.000 0.450 196 A N 0.805 123.519 122.820 -0.177 0.000 2.019 196 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 196 A C 2.248 179.425 177.584 -0.679 0.000 1.164 196 A CA 2.066 53.962 52.037 -0.234 0.000 0.644 196 A CB -0.525 18.455 19.000 -0.033 0.000 0.805 196 A HN 0.244 nan 8.150 nan 0.000 0.449 197 A N -0.036 122.187 122.820 -0.995 0.000 1.872 197 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 197 A C 2.109 179.331 177.584 -0.603 0.000 1.187 197 A CA 1.620 52.757 52.037 -1.500 0.000 0.614 197 A CB -0.387 18.100 19.000 -0.855 0.000 0.826 197 A HN 0.510 nan 8.150 nan 0.000 0.442 198 K N -0.182 120.017 120.400 -0.335 0.000 2.057 198 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 198 K C 2.318 178.831 176.600 -0.144 0.000 1.049 198 K CA 1.166 57.349 56.287 -0.173 0.000 0.931 198 K CB -0.348 32.084 32.500 -0.112 0.000 0.714 198 K HN 0.429 nan 8.250 nan 0.000 0.440 199 A N 1.499 124.224 122.820 -0.158 0.000 1.902 199 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 199 A C 2.307 179.841 177.584 -0.084 0.000 1.181 199 A CA 1.921 53.898 52.037 -0.100 0.000 0.623 199 A CB -0.610 18.339 19.000 -0.085 0.000 0.818 199 A HN 0.348 nan 8.150 nan 0.000 0.443 200 A N -1.323 121.425 122.820 -0.119 0.000 2.167 200 A HA 0.083 4.403 4.320 -0.000 0.000 0.214 200 A C 1.097 178.665 177.584 -0.028 0.000 1.151 200 A CA 0.858 52.876 52.037 -0.032 0.000 0.735 200 A CB -0.507 18.551 19.000 0.095 0.000 0.802 200 A HN 0.675 nan 8.150 nan 0.000 0.467 201 N N -0.698 117.962 118.700 -0.067 0.000 2.738 201 N HA -0.132 4.608 4.740 -0.000 0.000 0.249 201 N C -0.939 174.589 175.510 0.030 0.000 1.047 201 N CA 0.961 53.997 53.050 -0.024 0.000 0.707 201 N CB -0.563 37.919 38.487 -0.008 0.000 0.937 201 N HN 0.383 nan 8.380 nan 0.000 0.545 202 K N 0.490 120.929 120.400 0.064 0.000 2.395 202 K HA 0.425 4.745 4.320 -0.000 0.000 0.245 202 K C 0.159 176.996 176.600 0.394 0.000 1.017 202 K CA -0.680 55.733 56.287 0.210 0.000 0.852 202 K CB 0.852 33.453 32.500 0.167 0.000 1.311 202 K HN 0.010 nan 8.250 nan 0.000 0.452 203 K N 1.229 122.009 120.400 0.634 0.000 2.270 203 K HA 0.284 4.604 4.320 -0.000 0.000 0.276 203 K C -0.082 176.806 176.600 0.480 0.000 1.023 203 K CA -0.321 56.227 56.287 0.436 0.000 0.955 203 K CB 0.492 33.165 32.500 0.287 0.000 0.975 203 K HN 0.465 nan 8.250 nan 0.000 0.471 204 L N 4.018 125.456 121.223 0.359 0.000 2.377 204 L HA 0.395 4.735 4.340 -0.000 0.000 0.270 204 L C -1.142 175.860 176.870 0.221 0.000 0.991 204 L CA -0.358 54.703 54.840 0.368 0.000 0.851 204 L CB 0.984 43.256 42.059 0.355 0.000 1.218 204 L HN 0.577 nan 8.230 nan 0.000 0.420 205 M N 5.081 124.779 119.600 0.164 0.000 2.321 205 M HA 0.500 4.980 4.480 -0.000 0.000 0.315 205 M C -1.182 175.154 176.300 0.059 0.000 1.052 205 M CA -0.747 54.627 55.300 0.124 0.000 0.936 205 M CB 1.845 34.508 32.600 0.104 0.000 1.639 205 M HN 0.341 nan 8.290 nan 0.000 0.433 206 I N 3.162 123.775 120.570 0.072 0.000 2.440 206 I HA 0.265 4.435 4.170 -0.000 0.000 0.294 206 I C 1.210 177.243 176.117 -0.140 0.000 0.995 206 I CA -0.380 60.882 61.300 -0.063 0.000 1.306 206 I CB 1.046 38.992 38.000 -0.091 0.000 1.407 206 I HN 0.902 nan 8.210 nan 0.000 0.501 207 G N 6.062 114.744 108.800 -0.198 0.000 2.991 207 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.262 207 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.262 207 G C -0.301 174.507 174.900 -0.153 0.000 0.765 207 G CA -0.031 45.022 45.100 -0.079 0.000 2.051 207 G HN 0.452 nan 8.290 nan 0.000 0.602 208 Y N 1.002 121.291 120.300 -0.018 0.000 2.821 208 Y HA 0.157 4.707 4.550 -0.000 0.000 0.331 208 Y C 2.084 178.004 175.900 0.033 0.000 1.251 208 Y CA -1.215 56.775 58.100 -0.184 0.000 1.494 208 Y CB 0.282 38.229 38.460 -0.856 0.000 1.493 208 Y HN 0.580 nan 8.280 nan 0.000 0.496 209 R N -1.347 119.326 120.500 0.289 0.000 2.117 209 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 209 R C 1.388 177.826 176.300 0.230 0.000 1.143 209 R CA 1.968 58.237 56.100 0.283 0.000 0.968 209 R CB -1.245 29.133 30.300 0.130 0.000 0.863 209 R HN 0.486 nan 8.270 nan 0.000 0.444 210 C N 0.900 120.358 119.300 0.262 0.000 2.422 210 C HA 0.003 4.463 4.460 -0.000 0.000 0.286 210 C C 1.655 176.645 174.990 0.000 0.000 1.412 210 C CA 0.355 59.498 59.018 0.209 0.000 1.786 210 C CB -1.492 26.506 27.740 0.431 0.000 1.835 210 C HN 0.524 nan 8.230 nan 0.000 0.533 211 H N -1.665 117.189 119.070 -0.361 0.000 2.556 211 H HA 0.060 4.616 4.556 -0.000 0.000 0.268 211 H C 0.404 175.052 175.328 -1.133 0.000 0.996 211 H CA 0.862 56.398 56.048 -0.853 0.000 1.157 211 H CB -0.210 28.931 29.762 -1.035 0.000 1.355 211 H HN 0.659 nan 8.280 nan 0.000 0.597 212 Y N -1.350 118.948 120.300 -0.003 0.000 2.768 212 Y HA 0.178 4.728 4.550 -0.000 0.000 0.249 212 Y C -0.216 175.655 175.900 -0.047 0.000 1.146 212 Y CA -1.060 57.017 58.100 -0.039 0.000 1.171 212 Y CB 0.407 38.840 38.460 -0.046 0.000 1.249 212 Y HN -0.023 nan 8.280 nan 0.000 0.567 213 D N 1.101 121.510 120.400 0.014 0.000 2.274 213 D HA 0.267 4.907 4.640 -0.000 0.000 0.239 213 D C -1.919 174.381 176.300 -0.001 0.000 1.104 213 D CA -2.186 51.816 54.000 0.003 0.000 0.840 213 D CB 1.856 42.657 40.800 0.003 0.000 1.100 213 D HN -0.115 nan 8.370 nan 0.000 0.477 214 P HA -0.216 nan 4.420 nan 0.000 0.215 214 P C 1.402 178.710 177.300 0.013 0.000 1.163 214 P CA 1.401 64.512 63.100 0.019 0.000 0.894 214 P CB 0.099 31.818 31.700 0.032 0.000 0.791 215 M N -1.563 118.048 119.600 0.019 0.000 2.175 215 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 215 M C 1.760 178.078 176.300 0.029 0.000 1.063 215 M CA 1.414 56.728 55.300 0.023 0.000 1.119 215 M CB -1.885 30.729 32.600 0.024 0.000 1.377 215 M HN 0.022 nan 8.290 nan 0.000 0.415 216 N N 0.037 118.754 118.700 0.027 0.000 2.188 216 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 216 N C 1.688 177.186 175.510 -0.021 0.000 1.018 216 N CA 0.884 53.962 53.050 0.046 0.000 0.858 216 N CB 0.043 38.551 38.487 0.034 0.000 0.989 216 N HN 0.251 nan 8.380 nan 0.000 0.426 217 R N 1.048 121.512 120.500 -0.059 0.000 2.090 217 R HA 0.085 4.425 4.340 -0.000 0.000 0.228 217 R C 2.036 178.320 176.300 -0.025 0.000 1.110 217 R CA 0.619 56.674 56.100 -0.074 0.000 0.973 217 R CB -1.003 29.257 30.300 -0.066 0.000 0.869 217 R HN 0.180 nan 8.270 nan 0.000 0.440 218 A N 1.259 124.078 122.820 -0.003 0.000 1.930 218 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 218 A C 2.359 179.952 177.584 0.015 0.000 1.175 218 A CA 1.648 53.690 52.037 0.007 0.000 0.627 218 A CB -0.492 18.517 19.000 0.014 0.000 0.815 218 A HN 0.309 nan 8.150 nan 0.000 0.443 219 A N 0.073 122.911 122.820 0.031 0.000 1.877 219 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 219 A C 2.347 179.956 177.584 0.042 0.000 1.186 219 A CA 2.286 54.353 52.037 0.050 0.000 0.620 219 A CB -1.288 17.772 19.000 0.100 0.000 0.822 219 A HN 1.129 nan 8.150 nan 0.000 0.443 220 V N -1.326 118.613 119.914 0.042 0.000 2.427 220 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 220 V C 2.241 178.337 176.094 0.003 0.000 1.051 220 V CA 2.478 64.796 62.300 0.029 0.000 1.048 220 V CB -1.004 30.829 31.823 0.018 0.000 0.666 220 V HN 0.574 nan 8.190 nan 0.000 0.456 221 K N 1.218 121.617 120.400 -0.002 0.000 2.009 221 K HA -0.178 4.142 4.320 -0.000 0.000 0.210 221 K C 2.200 178.798 176.600 -0.005 0.000 1.049 221 K CA 2.258 58.542 56.287 -0.005 0.000 0.929 221 K CB -0.459 32.038 32.500 -0.004 0.000 0.714 221 K HN 0.681 nan 8.250 nan 0.000 0.440 222 L N -0.474 120.748 121.223 -0.002 0.000 2.131 222 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 222 L C 1.980 178.843 176.870 -0.012 0.000 1.092 222 L CA 1.496 56.333 54.840 -0.005 0.000 0.759 222 L CB -0.474 41.584 42.059 -0.002 0.000 0.903 222 L HN 0.138 nan 8.230 nan 0.000 0.435 223 I N -0.457 120.105 120.570 -0.013 0.000 2.202 223 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 223 I C 2.644 178.743 176.117 -0.031 0.000 1.091 223 I CA 0.877 62.160 61.300 -0.027 0.000 1.368 223 I CB -0.383 37.595 38.000 -0.036 0.000 1.058 223 I HN 0.274 nan 8.210 nan 0.000 0.410 224 R N 1.032 121.518 120.500 -0.023 0.000 2.152 224 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 224 R C 1.630 177.919 176.300 -0.017 0.000 1.117 224 R CA 1.008 57.096 56.100 -0.020 0.000 0.981 224 R CB -0.648 29.646 30.300 -0.009 0.000 0.870 224 R HN 0.526 nan 8.270 nan 0.000 0.451 225 E N 0.361 120.551 120.200 -0.015 0.000 2.502 225 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 225 E C 0.030 176.619 176.600 -0.018 0.000 1.062 225 E CA -0.181 56.210 56.400 -0.014 0.000 0.867 225 E CB -0.207 29.486 29.700 -0.011 0.000 0.888 225 E HN 0.329 nan 8.360 nan 0.000 0.510 226 N N 0.765 119.451 118.700 -0.022 0.000 2.776 226 N HA -0.264 4.476 4.740 -0.000 0.000 0.250 226 N C 0.625 176.119 175.510 -0.025 0.000 1.112 226 N CA 0.088 53.122 53.050 -0.026 0.000 0.733 226 N CB -0.517 37.956 38.487 -0.023 0.000 1.097 226 N HN 0.270 nan 8.380 nan 0.000 0.558 227 Q N -0.431 119.355 119.800 -0.024 0.000 2.369 227 Q HA -0.056 4.284 4.340 -0.000 0.000 0.206 227 Q C 1.370 177.354 176.000 -0.026 0.000 0.963 227 Q CA 0.739 56.528 55.803 -0.024 0.000 0.894 227 Q CB 0.184 28.910 28.738 -0.020 0.000 0.965 227 Q HN 0.404 nan 8.270 nan 0.000 0.475 228 L N -1.193 120.013 121.223 -0.028 0.000 2.513 228 L HA 0.211 4.551 4.340 -0.000 0.000 0.222 228 L C 1.101 177.952 176.870 -0.032 0.000 1.096 228 L CA 1.154 55.976 54.840 -0.030 0.000 0.857 228 L CB -0.152 41.885 42.059 -0.037 0.000 1.026 228 L HN 0.259 nan 8.230 nan 0.000 0.469 229 G N -0.084 108.697 108.800 -0.032 0.000 2.542 229 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.235 229 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.235 229 G C 0.047 174.924 174.900 -0.038 0.000 1.286 229 G CA -0.121 44.961 45.100 -0.031 0.000 0.904 229 G HN 0.191 nan 8.290 nan 0.000 0.577 230 K N 0.298 120.677 120.400 -0.036 0.000 2.378 230 K HA 0.384 4.704 4.320 -0.000 0.000 0.288 230 K C 0.223 176.792 176.600 -0.052 0.000 1.057 230 K CA -0.702 55.560 56.287 -0.041 0.000 0.971 230 K CB -0.038 32.443 32.500 -0.032 0.000 0.975 230 K HN 0.350 nan 8.250 nan 0.000 0.475 231 L N 3.903 125.082 121.223 -0.072 0.000 2.453 231 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 231 L C 1.345 178.163 176.870 -0.088 0.000 1.182 231 L CA 0.840 55.623 54.840 -0.095 0.000 0.858 231 L CB 1.096 43.069 42.059 -0.142 0.000 1.120 231 L HN 0.973 nan 8.230 nan 0.000 0.474 232 G N 2.423 111.176 108.800 -0.079 0.000 2.578 232 G HA2 0.269 4.229 3.960 -0.000 0.000 0.184 232 G HA3 0.269 4.229 3.960 -0.000 0.000 0.184 232 G C -0.163 174.710 174.900 -0.045 0.000 1.289 232 G CA 0.070 45.137 45.100 -0.055 0.000 0.847 232 G HN 0.424 nan 8.290 nan 0.000 0.880 233 M N 1.721 121.287 119.600 -0.058 0.000 2.255 233 M HA 0.601 5.081 4.480 -0.000 0.000 0.275 233 M C -1.931 174.319 176.300 -0.083 0.000 1.050 233 M CA -0.418 54.861 55.300 -0.035 0.000 0.978 233 M CB 2.206 34.813 32.600 0.011 0.000 1.761 233 M HN -0.165 nan 8.290 nan 0.000 0.479 234 V N 3.498 123.339 119.914 -0.122 0.000 2.513 234 V HA 0.814 4.934 4.120 -0.000 0.000 0.299 234 V C -0.325 175.597 176.094 -0.287 0.000 1.035 234 V CA -0.478 61.706 62.300 -0.194 0.000 0.889 234 V CB 2.150 33.825 31.823 -0.246 0.000 0.988 234 V HN 0.863 nan 8.190 nan 0.000 0.440 235 T N 2.899 117.263 114.554 -0.316 0.000 2.848 235 T HA 0.679 5.029 4.350 -0.000 0.000 0.285 235 T C -0.201 174.333 174.700 -0.278 0.000 0.995 235 T CA -0.562 61.245 62.100 -0.488 0.000 0.970 235 T CB 1.667 70.266 68.868 -0.447 0.000 0.976 235 T HN 0.943 nan 8.240 nan 0.000 0.441 236 T N -0.017 114.357 114.554 -0.300 0.000 2.906 236 T HA 0.783 5.133 4.350 -0.000 0.000 0.295 236 T C -1.818 172.841 174.700 -0.069 0.000 1.061 236 T CA -0.841 61.212 62.100 -0.078 0.000 1.000 236 T CB 2.242 71.010 68.868 -0.166 0.000 1.103 236 T HN 0.378 nan 8.240 nan 0.000 0.486 237 D N 1.773 122.234 120.400 0.101 0.000 2.966 237 D HA 0.353 4.993 4.640 -0.000 0.000 0.222 237 D C -1.213 175.148 176.300 0.101 0.000 1.292 237 D CA -0.532 53.495 54.000 0.044 0.000 0.907 237 D CB 1.940 42.739 40.800 -0.001 0.000 1.621 237 D HN 0.568 nan 8.370 nan 0.000 0.557 238 N N 0.999 119.761 118.700 0.103 0.000 2.480 238 N HA 0.439 5.179 4.740 -0.000 0.000 0.289 238 N C -1.216 174.318 175.510 0.041 0.000 1.073 238 N CA -0.406 52.695 53.050 0.085 0.000 0.885 238 N CB 2.183 40.782 38.487 0.186 0.000 1.421 238 N HN 0.174 nan 8.380 nan 0.000 0.503 239 S N 0.943 116.648 115.700 0.009 0.000 2.607 239 S HA 0.610 5.080 4.470 -0.000 0.000 0.273 239 S C -1.579 173.037 174.600 0.027 0.000 1.148 239 S CA -0.774 57.437 58.200 0.018 0.000 0.833 239 S CB 2.862 66.074 63.200 0.020 0.000 1.130 239 S HN 0.445 nan 8.310 nan 0.000 0.470 240 D N 0.744 121.191 120.400 0.079 0.000 2.687 240 D HA 0.135 4.775 4.640 -0.000 0.000 0.213 240 D C -1.213 175.177 176.300 0.151 0.000 1.218 240 D CA -0.318 53.733 54.000 0.086 0.000 0.768 240 D CB 1.861 42.699 40.800 0.063 0.000 1.855 240 D HN 0.312 nan 8.370 nan 0.000 0.508 241 V N 2.992 122.968 119.914 0.104 0.000 2.493 241 V HA 0.005 4.125 4.120 -0.000 0.000 0.292 241 V C 0.969 177.109 176.094 0.076 0.000 1.016 241 V CA 0.217 62.581 62.300 0.108 0.000 1.097 241 V CB 0.459 32.321 31.823 0.065 0.000 0.947 241 V HN 0.518 nan 8.190 nan 0.000 0.479 242 M N 5.562 125.210 119.600 0.080 0.000 2.217 242 M HA 0.241 4.721 4.480 -0.000 0.000 0.352 242 M C -0.356 175.879 176.300 -0.108 0.000 1.376 242 M CA 0.115 55.363 55.300 -0.087 0.000 1.107 242 M CB 0.338 32.812 32.600 -0.210 0.000 1.723 242 M HN 0.652 nan 8.290 nan 0.000 0.461 243 D N 3.469 123.794 120.400 -0.124 0.000 2.441 243 D HA 0.248 4.888 4.640 -0.000 0.000 0.231 243 D C 0.231 176.448 176.300 -0.137 0.000 1.073 243 D CA -0.163 53.774 54.000 -0.104 0.000 0.850 243 D CB 1.023 41.786 40.800 -0.062 0.000 1.062 243 D HN 0.735 nan 8.370 nan 0.000 0.524 244 Q N 1.851 121.561 119.800 -0.151 0.000 2.181 244 Q HA -0.069 4.271 4.340 -0.000 0.000 0.205 244 Q C 1.170 177.107 176.000 -0.104 0.000 0.980 244 Q CA 1.128 56.840 55.803 -0.152 0.000 0.862 244 Q CB 0.005 28.652 28.738 -0.153 0.000 0.905 244 Q HN 0.438 nan 8.270 nan 0.000 0.429 245 N N 0.735 119.389 118.700 -0.077 0.000 2.515 245 N HA -0.074 4.666 4.740 -0.000 0.000 0.185 245 N C -0.305 175.182 175.510 -0.038 0.000 1.109 245 N CA 0.469 53.489 53.050 -0.050 0.000 0.903 245 N CB 0.047 38.512 38.487 -0.037 0.000 0.969 245 N HN 0.241 nan 8.380 nan 0.000 0.450 246 D N 1.180 121.549 120.400 -0.051 0.000 2.325 246 D HA 0.123 4.763 4.640 -0.000 0.000 0.251 246 D C -1.584 174.698 176.300 -0.030 0.000 1.196 246 D CA -2.127 51.852 54.000 -0.033 0.000 0.866 246 D CB 1.715 42.490 40.800 -0.042 0.000 1.101 246 D HN -0.054 nan 8.370 nan 0.000 0.476 247 P HA -0.211 nan 4.420 nan 0.000 0.218 247 P C 0.946 178.286 177.300 0.066 0.000 1.154 247 P CA 1.861 64.985 63.100 0.039 0.000 0.872 247 P CB 0.218 31.952 31.700 0.056 0.000 0.790 248 A N -0.798 122.056 122.820 0.057 0.000 1.972 248 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 248 A C 2.135 179.596 177.584 -0.205 0.000 1.169 248 A CA 1.419 53.502 52.037 0.077 0.000 0.635 248 A CB -0.916 18.140 19.000 0.093 0.000 0.810 248 A HN 0.150 nan 8.150 nan 0.000 0.446 249 Q N -0.508 119.154 119.800 -0.230 0.000 2.354 249 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 249 Q C 1.919 177.682 176.000 -0.395 0.000 0.933 249 Q CA 0.863 56.434 55.803 -0.386 0.000 0.901 249 Q CB -0.294 28.277 28.738 -0.278 0.000 1.007 249 Q HN 0.815 nan 8.270 nan 0.000 0.495 250 Q N 0.083 119.752 119.800 -0.218 0.000 2.135 250 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 250 Q C 1.887 177.848 176.000 -0.064 0.000 0.981 250 Q CA 1.576 57.308 55.803 -0.118 0.000 0.856 250 Q CB -0.219 28.509 28.738 -0.017 0.000 0.902 250 Q HN 0.629 nan 8.270 nan 0.000 0.425 251 W N -0.019 121.253 121.300 -0.046 0.000 2.658 251 W HA 0.098 4.758 4.660 -0.000 0.000 0.263 251 W C 1.028 177.526 176.519 -0.035 0.000 1.274 251 W CA -0.040 57.280 57.345 -0.042 0.000 1.343 251 W CB -0.343 29.092 29.460 -0.042 0.000 1.106 251 W HN 0.001 nan 8.180 nan 0.000 0.615 252 R N 1.095 121.161 120.500 -0.723 0.000 2.237 252 R HA 0.005 4.345 4.340 -0.000 0.000 0.219 252 R C 2.077 178.235 176.300 -0.236 0.000 1.080 252 R CA 0.947 56.660 56.100 -0.646 0.000 0.995 252 R CB -0.251 29.558 30.300 -0.820 0.000 0.875 252 R HN 0.284 nan 8.270 nan 0.000 0.462 253 L N 0.274 121.376 121.223 -0.202 0.000 2.591 253 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 253 L C 0.396 177.248 176.870 -0.029 0.000 1.133 253 L CA 0.171 54.938 54.840 -0.123 0.000 0.880 253 L CB 0.055 42.008 42.059 -0.176 0.000 1.033 253 L HN -0.067 nan 8.230 nan 0.000 0.450 254 R N 0.650 121.165 120.500 0.024 0.000 2.265 254 R HA 0.203 4.543 4.340 -0.000 0.000 0.328 254 R C 0.927 177.275 176.300 0.080 0.000 0.969 254 R CA -0.400 55.733 56.100 0.056 0.000 0.832 254 R CB 1.448 31.800 30.300 0.086 0.000 1.139 254 R HN -0.017 nan 8.270 nan 0.000 0.457 255 R N 2.232 122.760 120.500 0.047 0.000 2.105 255 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 255 R C 1.351 177.679 176.300 0.048 0.000 1.135 255 R CA 1.691 57.815 56.100 0.040 0.000 0.967 255 R CB 0.165 30.468 30.300 0.004 0.000 0.861 255 R HN 0.681 nan 8.270 nan 0.000 0.442 256 E N -0.159 120.065 120.200 0.039 0.000 2.106 256 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 256 E C 1.994 178.614 176.600 0.034 0.000 0.984 256 E CA 0.901 57.317 56.400 0.027 0.000 0.806 256 E CB 0.071 29.781 29.700 0.015 0.000 0.750 256 E HN 0.300 nan 8.360 nan 0.000 0.458 257 L N -0.594 120.675 121.223 0.077 0.000 2.249 257 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 257 L C 2.296 179.287 176.870 0.202 0.000 1.090 257 L CA 0.747 55.641 54.840 0.089 0.000 0.802 257 L CB 0.036 42.192 42.059 0.162 0.000 0.947 257 L HN 0.110 nan 8.230 nan 0.000 0.453 258 A N -0.938 122.059 122.820 0.295 0.000 1.956 258 A HA 0.302 4.622 4.320 -0.000 0.000 0.212 258 A C 1.893 179.595 177.584 0.198 0.000 1.188 258 A CA 0.984 53.235 52.037 0.358 0.000 0.675 258 A CB -0.264 18.886 19.000 0.250 0.000 0.845 258 A HN 0.434 nan 8.150 nan 0.000 0.455 259 G N -2.582 106.293 108.800 0.126 0.000 2.199 259 G HA2 0.242 4.202 3.960 -0.000 0.000 0.254 259 G HA3 0.242 4.202 3.960 -0.000 0.000 0.254 259 G C 0.973 175.945 174.900 0.121 0.000 0.982 259 G CA 0.625 45.784 45.100 0.098 0.000 0.632 259 G HN 2.150 nan 8.290 nan 0.000 0.529 260 G N -2.097 106.782 108.800 0.132 0.000 2.313 260 G HA2 0.659 4.619 3.960 -0.000 0.000 0.296 260 G HA3 0.659 4.619 3.960 -0.000 0.000 0.296 260 G C 0.397 175.405 174.900 0.179 0.000 1.356 260 G CA 0.806 45.983 45.100 0.128 0.000 0.833 260 G HN 1.443 nan 8.290 nan 0.000 0.552 261 G N -0.596 108.315 108.800 0.186 0.000 3.086 261 G HA2 0.474 4.434 3.960 -0.000 0.000 0.159 261 G HA3 0.474 4.434 3.960 -0.000 0.000 0.159 261 G C 1.929 176.895 174.900 0.111 0.000 1.654 261 G CA 1.597 46.853 45.100 0.260 0.000 1.078 261 G HN 1.785 nan 8.290 nan 0.000 0.558 262 S N -0.446 115.047 115.700 -0.344 0.000 2.400 262 S HA -0.092 4.378 4.470 -0.000 0.000 0.232 262 S C 2.367 176.852 174.600 -0.192 0.000 1.025 262 S CA 1.279 59.054 58.200 -0.708 0.000 0.993 262 S CB -0.429 62.249 63.200 -0.869 0.000 0.808 262 S HN 0.343 nan 8.310 nan 0.000 0.478 263 L N 0.016 121.207 121.223 -0.054 0.000 2.012 263 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 263 L C 2.712 179.523 176.870 -0.099 0.000 1.073 263 L CA 1.689 56.460 54.840 -0.115 0.000 0.748 263 L CB -0.371 41.540 42.059 -0.247 0.000 0.891 263 L HN 0.360 nan 8.230 nan 0.000 0.431 264 M N -0.911 118.699 119.600 0.017 0.000 2.229 264 M HA -0.196 4.284 4.480 -0.000 0.000 0.264 264 M C 1.735 178.087 176.300 0.086 0.000 1.063 264 M CA 1.563 56.895 55.300 0.053 0.000 1.114 264 M CB -1.065 31.626 32.600 0.152 0.000 1.387 264 M HN 0.297 nan 8.290 nan 0.000 0.420 265 D N 0.229 120.695 120.400 0.111 0.000 2.146 265 D HA -0.014 4.626 4.640 -0.000 0.000 0.209 265 D C 1.800 178.224 176.300 0.207 0.000 0.973 265 D CA 1.132 55.230 54.000 0.163 0.000 0.860 265 D CB 0.302 41.238 40.800 0.226 0.000 1.015 265 D HN 0.445 nan 8.370 nan 0.000 0.465 266 I N -4.067 116.606 120.570 0.172 0.000 4.433 266 I HA 0.453 4.623 4.170 -0.000 0.000 0.322 266 I C 2.088 178.407 176.117 0.337 0.000 1.284 266 I CA 0.167 61.659 61.300 0.320 0.000 1.269 266 I CB -0.131 37.968 38.000 0.165 0.000 1.219 266 I HN -0.011 nan 8.210 nan 0.000 0.436 267 G N 2.462 111.368 108.800 0.177 0.000 2.450 267 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 267 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 267 G C 1.637 176.637 174.900 0.166 0.000 1.130 267 G CA 1.070 46.322 45.100 0.254 0.000 0.760 267 G HN 0.515 nan 8.290 nan 0.000 0.557 268 I N -0.843 119.753 120.570 0.043 0.000 2.399 268 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 268 I C 2.288 178.433 176.117 0.047 0.000 1.146 268 I CA 1.183 62.462 61.300 -0.036 0.000 1.412 268 I CB 0.004 37.966 38.000 -0.063 0.000 1.076 268 I HN 0.277 nan 8.210 nan 0.000 0.432 269 Y N 0.579 121.005 120.300 0.211 0.000 2.163 269 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 269 Y C 2.591 178.658 175.900 0.278 0.000 1.136 269 Y CA 1.690 59.979 58.100 0.315 0.000 1.147 269 Y CB -0.997 37.681 38.460 0.363 0.000 0.987 269 Y HN 0.186 nan 8.280 nan 0.000 0.509 270 G N -0.237 108.818 108.800 0.424 0.000 2.408 270 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 270 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 270 G C 1.683 176.581 174.900 -0.003 0.000 1.150 270 G CA 0.639 45.777 45.100 0.065 0.000 0.776 270 G HN 0.352 nan 8.290 nan 0.000 0.542 271 L N 0.616 121.941 121.223 0.171 0.000 1.976 271 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 271 L C 2.543 179.373 176.870 -0.067 0.000 1.071 271 L CA 1.964 56.837 54.840 0.055 0.000 0.746 271 L CB -0.504 41.450 42.059 -0.175 0.000 0.890 271 L HN 0.281 nan 8.230 nan 0.000 0.432 272 N N 0.010 118.665 118.700 -0.075 0.000 2.166 272 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 272 N C 1.717 177.005 175.510 -0.370 0.000 1.019 272 N CA 1.513 54.503 53.050 -0.099 0.000 0.856 272 N CB -0.077 38.402 38.487 -0.014 0.000 0.993 272 N HN 0.490 nan 8.380 nan 0.000 0.426 273 G N -0.164 108.327 108.800 -0.514 0.000 2.402 273 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.216 273 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.216 273 G C 1.508 175.789 174.900 -1.031 0.000 1.162 273 G CA 1.314 45.718 45.100 -1.160 0.000 0.777 273 G HN 0.342 nan 8.290 nan 0.000 0.539 274 T N 0.504 114.672 114.554 -0.644 0.000 2.759 274 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 274 T C 2.467 176.923 174.700 -0.406 0.000 1.042 274 T CA 1.124 62.956 62.100 -0.447 0.000 1.140 274 T CB -0.103 68.665 68.868 -0.168 0.000 0.864 274 T HN 0.260 nan 8.240 nan 0.000 0.455 275 R N 0.151 120.460 120.500 -0.318 0.000 2.062 275 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 275 R C 2.504 178.543 176.300 -0.436 0.000 1.128 275 R CA 1.518 57.493 56.100 -0.208 0.000 0.960 275 R CB -0.378 29.939 30.300 0.029 0.000 0.855 275 R HN 0.658 nan 8.270 nan 0.000 0.432 276 Y N -0.975 119.185 120.300 -0.233 0.000 2.457 276 Y HA 0.056 4.606 4.550 -0.000 0.000 0.292 276 Y C 1.758 177.475 175.900 -0.305 0.000 1.125 276 Y CA 0.035 57.969 58.100 -0.277 0.000 1.254 276 Y CB -0.573 37.822 38.460 -0.110 0.000 1.012 276 Y HN -0.158 nan 8.280 nan 0.000 0.555 277 L N 0.140 121.205 121.223 -0.264 0.000 2.027 277 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 277 L C 2.148 178.866 176.870 -0.253 0.000 1.074 277 L CA 1.243 55.986 54.840 -0.162 0.000 0.745 277 L CB -1.149 40.757 42.059 -0.256 0.000 0.898 277 L HN 0.322 nan 8.230 nan 0.000 0.433 278 L N -0.288 120.693 121.223 -0.404 0.000 2.313 278 L HA 0.169 4.509 4.340 -0.000 0.000 0.214 278 L C 1.581 178.191 176.870 -0.434 0.000 1.119 278 L CA 1.220 55.790 54.840 -0.450 0.000 0.809 278 L CB -1.037 40.600 42.059 -0.702 0.000 0.933 278 L HN 0.488 nan 8.230 nan 0.000 0.449 279 G N 0.028 108.459 108.800 -0.616 0.000 2.198 279 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 279 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 279 G C 0.199 174.705 174.900 -0.657 0.000 1.025 279 G CA 0.724 45.333 45.100 -0.819 0.000 0.769 279 G HN 0.536 nan 8.290 nan 0.000 0.507 280 E N -1.624 118.254 120.200 -0.538 0.000 2.454 280 E HA 0.702 5.052 4.350 -0.000 0.000 0.279 280 E C -1.185 175.531 176.600 0.193 0.000 1.029 280 E CA -1.285 55.085 56.400 -0.049 0.000 0.831 280 E CB 1.112 30.822 29.700 0.017 0.000 1.405 280 E HN -0.002 nan 8.360 nan 0.000 0.463 281 E N 1.165 121.551 120.200 0.310 0.000 2.214 281 E HA 0.383 4.733 4.350 -0.000 0.000 0.274 281 E C -2.271 174.311 176.600 -0.030 0.000 0.977 281 E CA -2.208 54.338 56.400 0.244 0.000 0.827 281 E CB 1.523 31.344 29.700 0.202 0.000 1.130 281 E HN 0.367 nan 8.360 nan 0.000 0.394 282 P HA 0.184 nan 4.420 nan 0.000 0.275 282 P C 0.534 177.481 177.300 -0.589 0.000 1.228 282 P CA -0.025 62.457 63.100 -1.030 0.000 0.786 282 P CB 0.722 31.874 31.700 -0.913 0.000 0.927 283 I N -1.532 118.739 120.570 -0.498 0.000 4.082 283 I HA 0.452 4.621 4.170 -0.000 0.000 0.337 283 I C 0.220 176.150 176.117 -0.311 0.000 1.352 283 I CA -0.009 61.078 61.300 -0.356 0.000 1.097 283 I CB 0.391 38.263 38.000 -0.215 0.000 1.048 283 I HN 0.289 nan 8.210 nan 0.000 0.393 284 E N 1.775 121.780 120.200 -0.323 0.000 2.422 284 E HA 0.488 4.838 4.350 -0.000 0.000 0.289 284 E C -1.639 174.847 176.600 -0.190 0.000 0.985 284 E CA -0.758 55.514 56.400 -0.214 0.000 0.812 284 E CB 2.740 32.354 29.700 -0.142 0.000 1.226 284 E HN 0.131 nan 8.360 nan 0.000 0.419 285 V N 0.802 120.644 119.914 -0.120 0.000 3.007 285 V HA 0.835 4.955 4.120 -0.000 0.000 0.311 285 V C -1.026 175.074 176.094 0.010 0.000 1.120 285 V CA -0.780 61.489 62.300 -0.051 0.000 0.980 285 V CB 1.999 33.788 31.823 -0.057 0.000 1.033 285 V HN 0.771 nan 8.190 nan 0.000 0.429 286 R N 1.756 122.294 120.500 0.063 0.000 2.771 286 R HA 0.963 5.303 4.340 -0.000 0.000 0.274 286 R C -0.830 175.559 176.300 0.149 0.000 0.987 286 R CA -0.235 55.916 56.100 0.084 0.000 0.908 286 R CB 2.410 32.745 30.300 0.060 0.000 1.213 286 R HN 1.364 nan 8.270 nan 0.000 0.468 287 A N 1.258 124.178 122.820 0.167 0.000 2.601 287 A HA 0.638 4.958 4.320 -0.000 0.000 0.291 287 A C -2.279 175.469 177.584 0.272 0.000 1.075 287 A CA -0.561 51.616 52.037 0.233 0.000 0.671 287 A CB 1.704 20.854 19.000 0.250 0.000 1.277 287 A HN 0.644 nan 8.150 nan 0.000 0.417 288 Y N -0.183 120.199 120.300 0.137 0.000 2.513 288 Y HA 0.728 5.278 4.550 -0.000 0.000 0.340 288 Y C -0.501 175.482 175.900 0.139 0.000 1.055 288 Y CA 0.007 58.176 58.100 0.115 0.000 1.020 288 Y CB 2.149 40.656 38.460 0.078 0.000 1.301 288 Y HN 1.044 nan 8.280 nan 0.000 0.453 289 T N 4.992 119.078 114.554 -0.780 0.000 2.909 289 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 289 T C -2.502 171.777 174.700 -0.701 0.000 1.073 289 T CA -0.356 61.428 62.100 -0.527 0.000 0.999 289 T CB 0.945 69.696 68.868 -0.196 0.000 1.098 289 T HN 0.605 nan 8.240 nan 0.000 0.477 290 Y N 1.831 121.857 120.300 -0.457 0.000 2.442 290 Y HA 0.619 5.169 4.550 -0.000 0.000 0.330 290 Y C -1.241 174.554 175.900 -0.174 0.000 1.100 290 Y CA -0.480 57.459 58.100 -0.268 0.000 1.034 290 Y CB 1.901 40.297 38.460 -0.107 0.000 1.285 290 Y HN 0.671 nan 8.280 nan 0.000 0.440 291 S N 3.810 118.934 115.700 -0.960 0.000 2.548 291 S HA 0.213 4.683 4.470 -0.000 0.000 0.286 291 S C -1.760 172.360 174.600 -0.801 0.000 1.098 291 S CA -0.866 56.920 58.200 -0.690 0.000 0.930 291 S CB 1.557 64.532 63.200 -0.375 0.000 1.070 291 S HN 0.726 nan 8.310 nan 0.000 0.480 292 D N 2.290 122.516 120.400 -0.291 0.000 2.363 292 D HA 0.221 4.861 4.640 -0.000 0.000 0.263 292 D C -1.583 174.700 176.300 -0.029 0.000 1.258 292 D CA -1.579 52.374 54.000 -0.077 0.000 0.907 292 D CB 0.886 41.761 40.800 0.126 0.000 1.107 292 D HN 0.043 nan 8.370 nan 0.000 0.495 293 P HA -0.162 nan 4.420 nan 0.000 0.217 293 P C 0.438 177.747 177.300 0.014 0.000 1.151 293 P CA 1.032 64.122 63.100 -0.016 0.000 0.849 293 P CB 0.183 31.891 31.700 0.013 0.000 0.787 294 N N -1.285 117.433 118.700 0.031 0.000 2.336 294 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 294 N C 0.106 175.624 175.510 0.014 0.000 1.113 294 N CA 0.460 53.524 53.050 0.023 0.000 0.858 294 N CB -0.209 38.297 38.487 0.031 0.000 0.970 294 N HN 0.192 nan 8.380 nan 0.000 0.471 295 D N 1.435 121.853 120.400 0.030 0.000 2.313 295 D HA 0.015 4.655 4.640 -0.000 0.000 0.239 295 D C 1.103 177.336 176.300 -0.112 0.000 1.142 295 D CA -0.201 53.789 54.000 -0.017 0.000 0.847 295 D CB 1.257 42.113 40.800 0.094 0.000 1.082 295 D HN 0.290 nan 8.370 nan 0.000 0.480 296 E N 3.242 123.353 120.200 -0.148 0.000 2.265 296 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 296 E C 1.236 177.672 176.600 -0.273 0.000 0.996 296 E CA 0.711 57.014 56.400 -0.162 0.000 0.832 296 E CB 0.060 29.684 29.700 -0.127 0.000 0.756 296 E HN 0.373 nan 8.360 nan 0.000 0.491 297 R N -0.149 120.045 120.500 -0.509 0.000 2.148 297 R HA -0.032 4.308 4.340 -0.000 0.000 0.227 297 R C 0.568 176.420 176.300 -0.747 0.000 1.103 297 R CA 1.135 56.771 56.100 -0.774 0.000 0.983 297 R CB -0.070 29.474 30.300 -1.260 0.000 0.874 297 R HN 0.249 nan 8.270 nan 0.000 0.451 298 F N -0.849 119.068 119.950 -0.055 0.000 2.708 298 F HA 0.181 4.708 4.527 -0.000 0.000 0.300 298 F C 1.470 177.235 175.800 -0.058 0.000 1.118 298 F CA -0.693 57.279 58.000 -0.047 0.000 1.307 298 F CB -0.013 38.962 39.000 -0.042 0.000 0.986 298 F HN -0.288 nan 8.300 nan 0.000 0.522 299 V N 0.101 120.026 119.914 0.018 0.000 2.392 299 V HA -0.261 3.859 4.120 -0.000 0.000 0.249 299 V C 1.914 178.014 176.094 0.011 0.000 1.059 299 V CA 2.222 64.525 62.300 0.004 0.000 1.051 299 V CB -0.276 31.531 31.823 -0.027 0.000 0.658 299 V HN 0.430 nan 8.190 nan 0.000 0.455 300 E N -0.946 119.265 120.200 0.018 0.000 2.364 300 E HA 0.142 4.492 4.350 -0.000 0.000 0.203 300 E C 0.348 176.959 176.600 0.019 0.000 0.888 300 E CA 0.301 56.706 56.400 0.009 0.000 0.989 300 E CB 1.228 30.929 29.700 0.002 0.000 0.985 300 E HN 0.559 nan 8.360 nan 0.000 0.499 301 V N 0.608 120.569 119.914 0.078 0.000 2.815 301 V HA 0.350 4.470 4.120 -0.000 0.000 0.314 301 V C -0.141 176.043 176.094 0.150 0.000 1.064 301 V CA -1.194 61.165 62.300 0.098 0.000 0.952 301 V CB 1.857 33.776 31.823 0.160 0.000 1.020 301 V HN 0.057 nan 8.190 nan 0.000 0.439 302 E N 2.022 122.246 120.200 0.039 0.000 2.383 302 E HA 0.073 4.423 4.350 -0.000 0.000 0.264 302 E C -0.198 176.323 176.600 -0.132 0.000 1.050 302 E CA 0.159 56.520 56.400 -0.065 0.000 0.896 302 E CB 1.662 31.307 29.700 -0.092 0.000 0.982 302 E HN 0.861 nan 8.360 nan 0.000 0.424 303 D N 2.998 123.081 120.400 -0.530 0.000 2.255 303 D HA -0.018 4.622 4.640 -0.000 0.000 0.224 303 D C -0.117 175.951 176.300 -0.388 0.000 0.997 303 D CA 0.878 54.352 54.000 -0.877 0.000 0.906 303 D CB 0.399 40.247 40.800 -1.588 0.000 1.047 303 D HN 0.424 nan 8.370 nan 0.000 0.458 304 R N -0.068 120.268 120.500 -0.275 0.000 2.494 304 R HA 0.631 4.971 4.340 -0.000 0.000 0.305 304 R C -0.865 175.410 176.300 -0.042 0.000 0.959 304 R CA -0.621 55.414 56.100 -0.108 0.000 0.864 304 R CB 2.564 32.841 30.300 -0.038 0.000 1.159 304 R HN 0.219 nan 8.270 nan 0.000 0.446 305 I N 3.422 124.023 120.570 0.051 0.000 2.656 305 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 305 I C -1.434 174.827 176.117 0.241 0.000 1.144 305 I CA -0.885 60.496 61.300 0.134 0.000 1.038 305 I CB 1.716 39.834 38.000 0.195 0.000 1.244 305 I HN 0.593 nan 8.210 nan 0.000 0.420 306 I N 6.727 127.430 120.570 0.222 0.000 2.474 306 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 306 I C -1.512 174.756 176.117 0.252 0.000 1.005 306 I CA -0.452 60.919 61.300 0.120 0.000 1.113 306 I CB 1.619 39.667 38.000 0.081 0.000 1.289 306 I HN 0.645 nan 8.210 nan 0.000 0.436 307 W N 5.474 126.805 121.300 0.052 0.000 2.998 307 W HA 0.714 5.374 4.660 -0.000 0.000 0.335 307 W C -1.441 175.104 176.519 0.042 0.000 1.110 307 W CA -0.899 56.466 57.345 0.034 0.000 1.230 307 W CB 0.787 30.241 29.460 -0.009 0.000 1.405 307 W HN 0.445 nan 8.180 nan 0.000 0.493 308 Q N 3.619 123.509 119.800 0.150 0.000 2.365 308 Q HA 0.822 5.162 4.340 -0.000 0.000 0.269 308 Q C -1.085 174.988 176.000 0.122 0.000 1.061 308 Q CA -0.742 55.113 55.803 0.086 0.000 0.816 308 Q CB 2.648 31.418 28.738 0.053 0.000 1.325 308 Q HN 0.703 nan 8.270 nan 0.000 0.446 309 M N 1.392 121.057 119.600 0.107 0.000 2.619 309 M HA 0.621 5.101 4.480 -0.000 0.000 0.297 309 M C -0.884 175.405 176.300 -0.019 0.000 1.229 309 M CA -0.856 54.437 55.300 -0.012 0.000 0.860 309 M CB 3.023 35.563 32.600 -0.101 0.000 1.741 309 M HN 0.767 nan 8.290 nan 0.000 0.462 310 R N 0.781 121.171 120.500 -0.184 0.000 2.670 310 R HA 0.783 5.123 4.340 -0.000 0.000 0.289 310 R C -2.002 174.133 176.300 -0.275 0.000 0.965 310 R CA -0.329 55.733 56.100 -0.064 0.000 0.899 310 R CB 1.571 31.845 30.300 -0.044 0.000 1.173 310 R HN 0.554 nan 8.270 nan 0.000 0.456 311 F N 1.481 121.397 119.950 -0.056 0.000 2.575 311 F HA 0.440 4.967 4.527 -0.000 0.000 0.330 311 F C 1.455 177.223 175.800 -0.054 0.000 1.056 311 F CA -1.144 56.817 58.000 -0.064 0.000 0.964 311 F CB 1.168 40.125 39.000 -0.072 0.000 1.258 311 F HN 0.518 nan 8.300 nan 0.000 0.484 312 R N 0.805 121.381 120.500 0.127 0.000 2.103 312 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 312 R C 2.046 178.380 176.300 0.056 0.000 1.142 312 R CA 2.219 58.354 56.100 0.058 0.000 0.960 312 R CB -0.703 29.624 30.300 0.045 0.000 0.858 312 R HN 0.714 nan 8.270 nan 0.000 0.439 313 S N -1.933 113.809 115.700 0.070 0.000 2.507 313 S HA 0.083 4.553 4.470 -0.000 0.000 0.235 313 S C 1.495 176.110 174.600 0.025 0.000 0.988 313 S CA 0.818 59.035 58.200 0.028 0.000 0.944 313 S CB -0.007 63.191 63.200 -0.004 0.000 0.762 313 S HN 0.651 nan 8.310 nan 0.000 0.526 314 G N 0.393 109.226 108.800 0.055 0.000 2.201 314 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.212 314 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.212 314 G C 0.239 175.170 174.900 0.051 0.000 0.994 314 G CA -0.124 45.001 45.100 0.042 0.000 0.644 314 G HN 1.223 nan 8.290 nan 0.000 0.508 315 A N 0.242 123.092 122.820 0.051 0.000 2.425 315 A HA 0.736 5.056 4.320 -0.000 0.000 0.242 315 A C 0.408 178.080 177.584 0.146 0.000 1.077 315 A CA 0.458 52.499 52.037 0.007 0.000 0.781 315 A CB 0.347 19.244 19.000 -0.171 0.000 1.020 315 A HN 0.930 nan 8.150 nan 0.000 0.494 316 L N 0.898 122.176 121.223 0.092 0.000 2.309 316 L HA 0.750 5.089 4.340 -0.000 0.000 0.261 316 L C 0.200 177.149 176.870 0.131 0.000 1.021 316 L CA -0.574 54.363 54.840 0.162 0.000 0.823 316 L CB 2.421 44.536 42.059 0.093 0.000 1.366 316 L HN 0.901 nan 8.230 nan 0.000 0.423 317 S N -0.699 115.109 115.700 0.179 0.000 2.537 317 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 317 S C -1.356 173.288 174.600 0.074 0.000 1.142 317 S CA -0.843 57.411 58.200 0.090 0.000 0.870 317 S CB 1.744 65.023 63.200 0.133 0.000 1.112 317 S HN 0.815 nan 8.310 nan 0.000 0.466 318 H N -0.601 118.384 119.070 -0.141 0.000 2.877 318 H HA 0.854 5.410 4.556 -0.000 0.000 0.347 318 H C -0.237 174.854 175.328 -0.394 0.000 1.042 318 H CA -0.655 55.242 56.048 -0.250 0.000 1.276 318 H CB 1.245 30.910 29.762 -0.163 0.000 1.681 318 H HN 1.014 nan 8.280 nan 0.000 0.521 319 G N 0.960 109.311 108.800 -0.750 0.000 2.708 319 G HA2 0.804 4.764 3.960 -0.000 0.000 0.289 319 G HA3 0.804 4.764 3.960 -0.000 0.000 0.289 319 G C -1.655 172.496 174.900 -1.248 0.000 1.416 319 G CA -0.678 43.863 45.100 -0.931 0.000 0.829 319 G HN 1.077 nan 8.290 nan 0.000 0.480 320 A N -0.594 121.723 122.820 -0.839 0.000 2.610 320 A HA 0.927 5.247 4.320 -0.000 0.000 0.291 320 A C -0.404 177.152 177.584 -0.047 0.000 1.086 320 A CA 0.122 51.887 52.037 -0.453 0.000 0.677 320 A CB 1.378 20.264 19.000 -0.190 0.000 1.278 320 A HN 2.130 nan 8.150 nan 0.000 0.414 321 S N -0.256 115.533 115.700 0.148 0.000 2.570 321 S HA 0.892 5.362 4.470 -0.000 0.000 0.286 321 S C -0.546 174.044 174.600 -0.016 0.000 1.099 321 S CA -0.284 57.981 58.200 0.108 0.000 0.913 321 S CB 1.677 64.975 63.200 0.164 0.000 1.085 321 S HN 1.976 nan 8.310 nan 0.000 0.480 322 S N 0.295 115.952 115.700 -0.071 0.000 2.536 322 S HA 0.609 5.079 4.470 -0.000 0.000 0.271 322 S C -1.360 173.219 174.600 -0.034 0.000 1.134 322 S CA -0.496 57.658 58.200 -0.077 0.000 0.897 322 S CB 1.019 64.216 63.200 -0.006 0.000 1.094 322 S HN 0.700 nan 8.310 nan 0.000 0.473 323 Y N 2.180 122.483 120.300 0.006 0.000 2.449 323 Y HA 0.263 4.813 4.550 -0.000 0.000 0.254 323 Y C 2.088 178.094 175.900 0.177 0.000 1.140 323 Y CA 0.392 58.559 58.100 0.112 0.000 1.272 323 Y CB 0.516 39.124 38.460 0.246 0.000 1.114 323 Y HN 0.739 nan 8.280 nan 0.000 0.525 324 S N -1.793 114.063 115.700 0.259 0.000 2.650 324 S HA 0.214 4.684 4.470 -0.000 0.000 0.240 324 S C 0.434 175.115 174.600 0.135 0.000 1.007 324 S CA -0.091 58.246 58.200 0.228 0.000 0.984 324 S CB -0.416 62.924 63.200 0.234 0.000 0.910 324 S HN 0.159 nan 8.310 nan 0.000 0.509 325 T N -0.411 114.207 114.554 0.107 0.000 2.907 325 T HA 0.601 4.951 4.350 -0.000 0.000 0.292 325 T C -0.125 174.610 174.700 0.059 0.000 1.043 325 T CA -0.597 61.544 62.100 0.069 0.000 1.003 325 T CB 1.262 70.160 68.868 0.048 0.000 1.084 325 T HN 0.084 nan 8.240 nan 0.000 0.483 326 T N 2.252 116.830 114.554 0.041 0.000 2.855 326 T HA 0.185 4.535 4.350 -0.000 0.000 0.322 326 T C 0.519 175.227 174.700 0.013 0.000 1.088 326 T CA -0.354 61.762 62.100 0.027 0.000 1.104 326 T CB -0.168 68.711 68.868 0.018 0.000 0.996 326 T HN 0.827 nan 8.240 nan 0.000 0.549 327 T N 3.499 118.053 114.554 0.000 0.000 2.591 327 T HA 0.103 4.453 4.350 -0.000 0.000 0.245 327 T C 0.180 174.860 174.700 -0.033 0.000 1.031 327 T CA 0.495 62.580 62.100 -0.025 0.000 1.187 327 T CB -0.461 68.384 68.868 -0.038 0.000 1.014 327 T HN 0.685 nan 8.240 nan 0.000 0.488 328 T N 2.718 117.245 114.554 -0.044 0.000 3.032 328 T HA 0.524 4.874 4.350 -0.000 0.000 0.312 328 T C -0.440 174.213 174.700 -0.079 0.000 1.078 328 T CA -0.762 61.309 62.100 -0.048 0.000 1.028 328 T CB 1.806 70.661 68.868 -0.021 0.000 1.091 328 T HN 0.429 nan 8.240 nan 0.000 0.457 329 S N 2.696 118.325 115.700 -0.119 0.000 2.385 329 S HA 0.501 4.971 4.470 -0.000 0.000 0.191 329 S C -0.926 173.515 174.600 -0.266 0.000 1.196 329 S CA -0.731 57.342 58.200 -0.211 0.000 1.178 329 S CB 0.141 63.177 63.200 -0.273 0.000 1.258 329 S HN 0.718 nan 8.310 nan 0.000 0.430 330 R N 3.339 123.734 120.500 -0.175 0.000 2.514 330 R HA 0.657 4.997 4.340 -0.000 0.000 0.296 330 R C -1.869 174.515 176.300 0.140 0.000 1.012 330 R CA -0.431 55.605 56.100 -0.106 0.000 0.897 330 R CB 0.664 30.942 30.300 -0.037 0.000 1.184 330 R HN 0.339 nan 8.270 nan 0.000 0.440 331 F N 1.279 121.204 119.950 -0.042 0.000 2.508 331 F HA 0.563 5.090 4.527 0.000 0.000 0.325 331 F C 0.164 175.922 175.800 -0.070 0.000 1.090 331 F CA -1.154 56.809 58.000 -0.062 0.000 0.945 331 F CB 2.319 41.294 39.000 -0.041 0.000 1.156 331 F HN 0.394 nan 8.300 nan 0.000 0.463 332 S N 1.886 117.636 115.700 0.083 0.000 2.594 332 S HA 0.755 5.225 4.470 -0.000 0.000 0.296 332 S C -1.670 172.900 174.600 -0.051 0.000 1.124 332 S CA -0.438 57.765 58.200 0.006 0.000 1.011 332 S CB 1.144 64.328 63.200 -0.026 0.000 1.016 332 S HN 0.312 nan 8.310 nan 0.000 0.485 333 V N 6.042 125.932 119.914 -0.041 0.000 2.349 333 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 333 V C -0.345 175.715 176.094 -0.057 0.000 1.014 333 V CA -0.639 61.615 62.300 -0.075 0.000 0.826 333 V CB 1.255 33.030 31.823 -0.081 0.000 1.009 333 V HN 0.871 nan 8.190 nan 0.000 0.431 334 Q N 2.679 122.443 119.800 -0.060 0.000 2.279 334 Q HA 0.629 4.969 4.340 -0.000 0.000 0.256 334 Q C 0.490 176.461 176.000 -0.049 0.000 0.937 334 Q CA -0.083 55.695 55.803 -0.042 0.000 0.933 334 Q CB 2.147 30.868 28.738 -0.028 0.000 1.189 334 Q HN 0.882 nan 8.270 nan 0.000 0.417 335 G N 0.931 109.708 108.800 -0.039 0.000 2.932 335 G HA2 0.248 4.208 3.960 -0.000 0.000 0.283 335 G HA3 0.248 4.208 3.960 -0.000 0.000 0.283 335 G C -0.329 174.553 174.900 -0.029 0.000 1.336 335 G CA -0.650 44.425 45.100 -0.041 0.000 1.056 335 G HN 0.730 nan 8.290 nan 0.000 0.522 336 D N -1.554 118.830 120.400 -0.027 0.000 2.340 336 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 336 D C 1.155 177.445 176.300 -0.017 0.000 1.081 336 D CA 0.259 54.247 54.000 -0.020 0.000 0.842 336 D CB 0.790 41.579 40.800 -0.019 0.000 0.934 336 D HN 0.414 nan 8.370 nan 0.000 0.511 337 K N -0.445 119.944 120.400 -0.019 0.000 2.380 337 K HA 0.448 4.768 4.320 -0.000 0.000 0.200 337 K C 0.006 176.596 176.600 -0.016 0.000 1.201 337 K CA 0.415 56.691 56.287 -0.018 0.000 0.916 337 K CB 0.917 33.403 32.500 -0.022 0.000 1.187 337 K HN 0.115 nan 8.250 nan 0.000 0.498 338 A N 0.253 123.063 122.820 -0.017 0.000 2.581 338 A HA 0.585 4.905 4.320 -0.000 0.000 0.290 338 A C -1.680 175.897 177.584 -0.012 0.000 1.119 338 A CA -0.632 51.399 52.037 -0.011 0.000 0.670 338 A CB 1.802 20.794 19.000 -0.014 0.000 1.280 338 A HN -0.089 nan 8.150 nan 0.000 0.425 339 V N 0.776 120.687 119.914 -0.005 0.000 2.540 339 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 339 V C -0.869 175.224 176.094 -0.001 0.000 1.035 339 V CA -0.448 61.848 62.300 -0.007 0.000 0.873 339 V CB 1.372 33.194 31.823 -0.002 0.000 0.992 339 V HN 0.883 nan 8.190 nan 0.000 0.428 340 L N 5.867 127.087 121.223 -0.004 0.000 2.295 340 L HA 0.733 5.073 4.340 -0.000 0.000 0.285 340 L C -0.905 175.976 176.870 0.018 0.000 1.035 340 L CA -0.175 54.670 54.840 0.008 0.000 0.806 340 L CB 1.365 43.429 42.059 0.009 0.000 1.214 340 L HN 0.639 nan 8.230 nan 0.000 0.426 341 L N 6.115 127.351 121.223 0.022 0.000 2.343 341 L HA 0.602 4.942 4.340 -0.000 0.000 0.278 341 L C -1.110 175.774 176.870 0.024 0.000 0.996 341 L CA -0.255 54.599 54.840 0.024 0.000 0.831 341 L CB 1.458 43.524 42.059 0.012 0.000 1.232 341 L HN 0.689 nan 8.230 nan 0.000 0.413 342 M N 4.941 124.562 119.600 0.034 0.000 2.066 342 M HA 0.433 4.913 4.480 -0.000 0.000 0.340 342 M C -1.226 175.028 176.300 -0.076 0.000 1.053 342 M CA -0.256 55.041 55.300 -0.004 0.000 0.983 342 M CB 1.197 33.818 32.600 0.035 0.000 1.520 342 M HN 0.522 nan 8.290 nan 0.000 0.428 343 D N 5.074 125.431 120.400 -0.071 0.000 2.369 343 D HA 0.345 4.985 4.640 -0.000 0.000 0.212 343 D C -2.841 173.422 176.300 -0.061 0.000 1.326 343 D CA -1.035 52.913 54.000 -0.086 0.000 0.933 343 D CB 1.995 42.762 40.800 -0.055 0.000 1.516 343 D HN 0.131 nan 8.370 nan 0.000 0.557 344 P HA 0.304 nan 4.420 nan 0.000 0.268 344 P C -0.126 177.071 177.300 -0.172 0.000 1.205 344 P CA -0.183 62.842 63.100 -0.125 0.000 0.771 344 P CB 1.358 33.001 31.700 -0.094 0.000 0.858 345 A N 2.367 124.995 122.820 -0.320 0.000 1.973 345 A HA 0.061 4.381 4.320 -0.000 0.000 0.210 345 A C 1.279 178.645 177.584 -0.364 0.000 1.200 345 A CA 1.535 53.295 52.037 -0.461 0.000 0.707 345 A CB -0.605 17.721 19.000 -1.125 0.000 0.862 345 A HN 0.543 nan 8.150 nan 0.000 0.461 346 T N -3.024 111.315 114.554 -0.359 0.000 3.442 346 T HA 0.473 4.823 4.350 -0.000 0.000 0.295 346 T C 0.661 175.245 174.700 -0.194 0.000 1.007 346 T CA 0.368 62.354 62.100 -0.191 0.000 0.962 346 T CB -0.117 68.653 68.868 -0.164 0.000 1.187 346 T HN 0.480 nan 8.240 nan 0.000 0.490 347 G N 0.277 108.973 108.800 -0.173 0.000 2.667 347 G HA2 0.363 4.323 3.960 -0.000 0.000 0.250 347 G HA3 0.363 4.323 3.960 -0.000 0.000 0.250 347 G C 0.304 175.170 174.900 -0.057 0.000 1.212 347 G CA -0.438 44.557 45.100 -0.175 0.000 0.874 347 G HN 0.219 nan 8.290 nan 0.000 0.561 348 Y N -0.432 119.734 120.300 -0.225 0.000 2.293 348 Y HA 0.084 4.634 4.550 -0.000 0.000 0.291 348 Y C 0.574 176.163 175.900 -0.519 0.000 1.137 348 Y CA 0.203 58.083 58.100 -0.366 0.000 1.202 348 Y CB -0.521 37.528 38.460 -0.685 0.000 0.990 348 Y HN 0.445 nan 8.280 nan 0.000 0.537 349 Y N -2.891 117.570 120.300 0.269 0.000 2.728 349 Y HA 0.373 4.923 4.550 0.000 0.000 0.330 349 Y C 0.417 176.364 175.900 0.078 0.000 1.234 349 Y CA -2.388 55.811 58.100 0.164 0.000 1.070 349 Y CB 0.222 38.780 38.460 0.163 0.000 1.300 349 Y HN -0.342 nan 8.280 nan 0.000 0.467 350 Q N 0.053 119.997 119.800 0.241 0.000 2.457 350 Q HA -0.222 4.118 4.340 -0.000 0.000 0.283 350 Q C -0.983 175.053 176.000 0.059 0.000 1.234 350 Q CA 0.468 56.343 55.803 0.121 0.000 0.877 350 Q CB -1.584 27.221 28.738 0.112 0.000 1.250 350 Q HN 0.701 nan 8.270 nan 0.000 0.481 351 N N 0.671 119.399 118.700 0.047 0.000 2.453 351 N HA 0.461 5.201 4.740 -0.000 0.000 0.253 351 N C 0.151 175.665 175.510 0.007 0.000 1.252 351 N CA 0.022 53.075 53.050 0.005 0.000 0.917 351 N CB 0.731 39.218 38.487 -0.000 0.000 1.117 351 N HN 0.377 nan 8.380 nan 0.000 0.442 352 L N 2.153 123.371 121.223 -0.009 0.000 2.493 352 L HA 0.542 4.882 4.340 -0.000 0.000 0.265 352 L C -1.100 175.767 176.870 -0.005 0.000 0.954 352 L CA -0.688 54.151 54.840 -0.002 0.000 0.844 352 L CB 1.268 43.325 42.059 -0.004 0.000 1.302 352 L HN 0.555 nan 8.230 nan 0.000 0.405 353 I N 0.949 121.523 120.570 0.006 0.000 2.740 353 I HA 0.811 4.981 4.170 -0.000 0.000 0.303 353 I C -0.968 175.157 176.117 0.014 0.000 1.044 353 I CA -0.498 60.809 61.300 0.012 0.000 1.064 353 I CB 2.262 40.276 38.000 0.023 0.000 1.249 353 I HN 0.557 nan 8.210 nan 0.000 0.433 354 S N 3.339 119.048 115.700 0.015 0.000 2.572 354 S HA 0.611 5.081 4.470 -0.000 0.000 0.274 354 S C -1.181 173.429 174.600 0.017 0.000 1.150 354 S CA -0.470 57.739 58.200 0.016 0.000 0.944 354 S CB 1.830 65.038 63.200 0.015 0.000 1.071 354 S HN 0.541 nan 8.310 nan 0.000 0.479 355 V N 5.585 125.509 119.914 0.018 0.000 2.350 355 V HA 0.457 4.577 4.120 -0.000 0.000 0.276 355 V C -0.194 175.914 176.094 0.024 0.000 1.028 355 V CA -0.420 61.888 62.300 0.014 0.000 0.860 355 V CB 1.130 32.956 31.823 0.005 0.000 0.990 355 V HN 0.854 nan 8.190 nan 0.000 0.453 356 Q N 3.131 122.946 119.800 0.024 0.000 2.312 356 Q HA 0.738 5.078 4.340 -0.000 0.000 0.263 356 Q C -0.218 175.807 176.000 0.041 0.000 0.995 356 Q CA -0.593 55.233 55.803 0.038 0.000 0.853 356 Q CB 2.473 31.228 28.738 0.028 0.000 1.300 356 Q HN 0.897 nan 8.270 nan 0.000 0.448 357 T N -1.596 113.004 114.554 0.076 0.000 2.883 357 T HA 0.513 4.863 4.350 -0.000 0.000 0.301 357 T C -2.822 171.954 174.700 0.127 0.000 1.158 357 T CA -2.488 59.663 62.100 0.085 0.000 1.007 357 T CB 1.334 70.244 68.868 0.070 0.000 1.186 357 T HN 0.165 nan 8.240 nan 0.000 0.499 358 P HA 0.288 nan 4.420 nan 0.000 0.258 358 P C 1.134 178.473 177.300 0.064 0.000 1.187 358 P CA 1.552 64.692 63.100 0.065 0.000 0.767 358 P CB -0.150 31.579 31.700 0.048 0.000 0.770 359 G N 1.998 110.764 108.800 -0.056 0.000 2.175 359 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 359 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 359 G C -0.103 174.456 174.900 -0.570 0.000 0.982 359 G CA -0.212 44.716 45.100 -0.286 0.000 0.641 359 G HN 0.675 nan 8.290 nan 0.000 0.527 360 H N -0.651 118.418 119.070 -0.001 0.000 2.961 360 H HA 0.769 5.325 4.556 -0.000 0.000 0.371 360 H C -0.076 175.251 175.328 -0.000 0.000 1.190 360 H CA -0.036 56.012 56.048 -0.000 0.000 1.138 360 H CB 2.153 31.914 29.762 -0.000 0.000 1.816 360 H HN 0.888 nan 8.280 nan 0.000 0.551 361 A N 2.129 125.024 122.820 0.124 0.000 2.679 361 A HA 0.322 4.642 4.320 -0.000 0.000 0.288 361 A C -1.160 176.460 177.584 0.061 0.000 1.160 361 A CA -0.812 51.266 52.037 0.068 0.000 0.763 361 A CB -0.024 18.997 19.000 0.035 0.000 1.270 361 A HN 0.872 nan 8.150 nan 0.000 0.417 362 N N 2.376 121.108 118.700 0.054 0.000 2.469 362 N HA 0.265 5.005 4.740 -0.000 0.000 0.239 362 N C -0.429 175.096 175.510 0.026 0.000 1.053 362 N CA -0.257 52.816 53.050 0.038 0.000 0.937 362 N CB 0.849 39.352 38.487 0.025 0.000 1.163 362 N HN 0.702 nan 8.380 nan 0.000 0.509 363 Q N 1.053 120.867 119.800 0.024 0.000 2.259 363 Q HA 0.442 4.782 4.340 -0.000 0.000 0.246 363 Q C -0.591 175.419 176.000 0.017 0.000 0.920 363 Q CA -0.253 55.561 55.803 0.018 0.000 0.895 363 Q CB 1.604 30.351 28.738 0.015 0.000 1.220 363 Q HN 0.384 nan 8.270 nan 0.000 0.439 364 S N 2.699 118.408 115.700 0.016 0.000 2.547 364 S HA 0.768 5.238 4.470 -0.000 0.000 0.281 364 S C -0.749 173.860 174.600 0.016 0.000 1.118 364 S CA -0.781 57.429 58.200 0.016 0.000 0.947 364 S CB 1.415 64.626 63.200 0.017 0.000 1.053 364 S HN 0.621 nan 8.310 nan 0.000 0.482 365 M N 0.602 120.212 119.600 0.017 0.000 2.880 365 M HA 0.581 5.061 4.480 -0.000 0.000 0.269 365 M C -1.784 174.528 176.300 0.020 0.000 1.248 365 M CA -0.902 54.409 55.300 0.017 0.000 0.821 365 M CB 0.629 33.237 32.600 0.013 0.000 1.650 365 M HN 0.396 nan 8.290 nan 0.000 0.479 366 M N 2.022 121.637 119.600 0.024 0.000 2.239 366 M HA 0.362 4.842 4.480 -0.000 0.000 0.348 366 M C -2.090 174.217 176.300 0.012 0.000 1.239 366 M CA -1.159 54.157 55.300 0.026 0.000 1.114 366 M CB -1.011 31.612 32.600 0.038 0.000 1.641 366 M HN 0.444 nan 8.290 nan 0.000 0.453 367 P HA 0.008 nan 4.420 nan 0.000 0.271 367 P C 0.563 177.838 177.300 -0.041 0.000 1.238 367 P CA -0.171 62.935 63.100 0.009 0.000 0.794 367 P CB 0.370 32.098 31.700 0.047 0.000 0.959 368 Q N -0.010 119.722 119.800 -0.114 0.000 2.402 368 Q HA 0.032 4.372 4.340 -0.000 0.000 0.206 368 Q C 0.580 176.284 176.000 -0.493 0.000 0.919 368 Q CA 1.603 57.209 55.803 -0.327 0.000 0.923 368 Q CB -0.193 28.256 28.738 -0.481 0.000 1.048 368 Q HN 0.425 nan 8.270 nan 0.000 0.515 369 F N 1.163 121.129 119.950 0.026 0.000 2.640 369 F HA 0.353 4.880 4.527 -0.000 0.000 0.285 369 F C 1.244 177.063 175.800 0.031 0.000 1.031 369 F CA -0.690 57.325 58.000 0.027 0.000 1.240 369 F CB 0.501 39.517 39.000 0.026 0.000 1.011 369 F HN -0.033 nan 8.300 nan 0.000 0.656 370 I N -1.379 119.314 120.570 0.205 0.000 2.793 370 I HA 0.509 4.679 4.170 -0.000 0.000 0.313 370 I C -0.334 175.836 176.117 0.089 0.000 0.998 370 I CA -0.869 60.511 61.300 0.134 0.000 1.140 370 I CB 2.110 40.177 38.000 0.113 0.000 1.327 370 I HN 0.014 nan 8.210 nan 0.000 0.491 371 M N 4.004 123.650 119.600 0.075 0.000 1.949 371 M HA 0.367 4.847 4.480 -0.000 0.000 0.234 371 M C -2.303 174.030 176.300 0.055 0.000 0.855 371 M CA -1.605 53.732 55.300 0.062 0.000 0.800 371 M CB 1.266 33.904 32.600 0.063 0.000 1.697 371 M HN 0.394 nan 8.290 nan 0.000 0.357 372 P HA -0.046 nan 4.420 nan 0.000 0.217 372 P C -0.285 177.039 177.300 0.041 0.000 1.148 372 P CA 0.866 63.991 63.100 0.041 0.000 0.828 372 P CB 0.267 31.990 31.700 0.038 0.000 0.783 373 A N -1.522 121.325 122.820 0.045 0.000 2.539 373 A HA 0.406 4.726 4.320 -0.000 0.000 0.296 373 A C -0.703 176.913 177.584 0.054 0.000 1.073 373 A CA -0.664 51.402 52.037 0.049 0.000 0.700 373 A CB 0.597 19.625 19.000 0.047 0.000 1.296 373 A HN -0.079 nan 8.150 nan 0.000 0.405 374 N N 1.298 120.031 118.700 0.057 0.000 2.453 374 N HA 0.052 4.792 4.740 -0.000 0.000 0.253 374 N C 0.329 175.876 175.510 0.062 0.000 1.252 374 N CA -0.347 52.738 53.050 0.059 0.000 0.917 374 N CB 0.470 38.988 38.487 0.052 0.000 1.117 374 N HN 0.877 nan 8.380 nan 0.000 0.442 375 N N 1.421 120.167 118.700 0.076 0.000 2.381 375 N HA -0.146 4.594 4.740 -0.000 0.000 0.241 375 N C 0.819 176.335 175.510 0.012 0.000 1.279 375 N CA 0.000 53.096 53.050 0.077 0.000 0.896 375 N CB 0.624 39.213 38.487 0.171 0.000 1.118 375 N HN 0.707 nan 8.380 nan 0.000 0.438 376 Q N 0.230 119.962 119.800 -0.114 0.000 2.096 376 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 376 Q C 1.245 177.116 176.000 -0.216 0.000 0.982 376 Q CA 1.464 57.155 55.803 -0.187 0.000 0.850 376 Q CB -0.488 28.050 28.738 -0.333 0.000 0.901 376 Q HN 0.640 nan 8.270 nan 0.000 0.422 377 F N 2.121 122.086 119.950 0.024 0.000 2.075 377 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 377 F C 2.718 178.434 175.800 -0.141 0.000 1.113 377 F CA 1.373 59.337 58.000 -0.061 0.000 1.218 377 F CB -0.803 38.132 39.000 -0.109 0.000 0.984 377 F HN 0.003 nan 8.300 nan 0.000 0.472 378 S N 0.148 115.894 115.700 0.076 0.000 2.382 378 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 378 S C 2.315 176.877 174.600 -0.063 0.000 1.027 378 S CA 1.009 59.184 58.200 -0.041 0.000 0.991 378 S CB -0.786 62.423 63.200 0.016 0.000 0.823 378 S HN 0.368 nan 8.310 nan 0.000 0.469 379 A N 1.245 124.048 122.820 -0.027 0.000 1.930 379 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 379 A C 2.118 179.600 177.584 -0.170 0.000 1.175 379 A CA 1.526 53.547 52.037 -0.027 0.000 0.627 379 A CB -0.618 18.415 19.000 0.055 0.000 0.815 379 A HN 0.551 nan 8.150 nan 0.000 0.443 380 Q N -0.236 119.411 119.800 -0.255 0.000 2.050 380 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 380 Q C 1.987 177.784 176.000 -0.337 0.000 0.980 380 Q CA 1.521 57.016 55.803 -0.515 0.000 0.840 380 Q CB -0.244 28.336 28.738 -0.262 0.000 0.898 380 Q HN 0.679 nan 8.270 nan 0.000 0.424 381 L N 0.769 121.833 121.223 -0.264 0.000 2.083 381 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 381 L C 1.920 178.773 176.870 -0.028 0.000 1.083 381 L CA 1.091 55.769 54.840 -0.270 0.000 0.752 381 L CB -0.387 41.306 42.059 -0.610 0.000 0.899 381 L HN 0.233 nan 8.230 nan 0.000 0.433 382 D N -1.667 118.704 120.400 -0.047 0.000 2.277 382 D HA -0.154 4.486 4.640 -0.000 0.000 0.208 382 D C 2.019 178.280 176.300 -0.065 0.000 0.962 382 D CA 0.682 54.694 54.000 0.020 0.000 0.865 382 D CB -0.098 40.749 40.800 0.078 0.000 0.939 382 D HN 0.362 nan 8.370 nan 0.000 0.510 383 H N 0.982 119.930 119.070 -0.203 0.000 2.387 383 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 383 H C 2.197 177.394 175.328 -0.218 0.000 1.090 383 H CA 0.686 56.602 56.048 -0.221 0.000 1.332 383 H CB -0.030 29.487 29.762 -0.408 0.000 1.386 383 H HN 0.160 nan 8.280 nan 0.000 0.516 384 L N 0.141 121.286 121.223 -0.130 0.000 2.023 384 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 384 L C 2.842 179.342 176.870 -0.617 0.000 1.073 384 L CA 1.307 56.017 54.840 -0.216 0.000 0.745 384 L CB -0.723 41.322 42.059 -0.023 0.000 0.900 384 L HN 0.293 nan 8.230 nan 0.000 0.435 385 A N 0.004 122.323 122.820 -0.836 0.000 1.903 385 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 385 A C 1.996 179.102 177.584 -0.798 0.000 1.191 385 A CA 2.332 53.527 52.037 -1.403 0.000 0.638 385 A CB -0.733 17.882 19.000 -0.641 0.000 0.823 385 A HN 0.615 nan 8.150 nan 0.000 0.451 386 E N -0.635 119.255 120.200 -0.516 0.000 2.106 386 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 386 E C 2.326 178.692 176.600 -0.391 0.000 0.984 386 E CA 0.796 56.940 56.400 -0.427 0.000 0.806 386 E CB -0.291 29.202 29.700 -0.344 0.000 0.750 386 E HN 0.641 nan 8.360 nan 0.000 0.458 387 A N 1.120 123.683 122.820 -0.429 0.000 1.908 387 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 387 A C 2.533 179.958 177.584 -0.266 0.000 1.181 387 A CA 1.916 53.757 52.037 -0.326 0.000 0.627 387 A CB -0.889 17.944 19.000 -0.279 0.000 0.818 387 A HN 0.237 nan 8.150 nan 0.000 0.445 388 V N -0.233 119.466 119.914 -0.359 0.000 2.273 388 V HA -0.180 3.940 4.120 -0.000 0.000 0.242 388 V C 2.437 178.423 176.094 -0.181 0.000 1.035 388 V CA 1.466 63.598 62.300 -0.280 0.000 1.013 388 V CB -1.424 30.150 31.823 -0.415 0.000 0.652 388 V HN 0.672 nan 8.190 nan 0.000 0.452 389 I N -0.474 119.962 120.570 -0.223 0.000 2.530 389 I HA -0.151 4.019 4.170 -0.000 0.000 0.257 389 I C 1.807 177.849 176.117 -0.125 0.000 1.179 389 I CA 2.245 63.458 61.300 -0.145 0.000 1.440 389 I CB -0.720 37.175 38.000 -0.176 0.000 1.087 389 I HN 0.334 nan 8.210 nan 0.000 0.440 390 N N 1.601 120.211 118.700 -0.151 0.000 2.205 390 N HA -0.029 4.711 4.740 -0.000 0.000 0.201 390 N C -0.031 175.428 175.510 -0.086 0.000 1.128 390 N CA 0.193 53.174 53.050 -0.114 0.000 0.867 390 N CB -0.115 38.292 38.487 -0.133 0.000 0.996 390 N HN 0.418 nan 8.380 nan 0.000 0.503 391 N N 1.588 120.238 118.700 -0.083 0.000 2.671 391 N HA -0.183 4.556 4.740 -0.000 0.000 0.261 391 N C -1.376 174.105 175.510 -0.049 0.000 1.053 391 N CA 0.773 53.793 53.050 -0.050 0.000 0.732 391 N CB -0.708 37.763 38.487 -0.026 0.000 0.887 391 N HN 0.057 nan 8.380 nan 0.000 0.546 392 K N 0.625 120.982 120.400 -0.071 0.000 2.435 392 K HA 0.600 4.920 4.320 -0.000 0.000 0.251 392 K C -2.613 173.964 176.600 -0.039 0.000 0.954 392 K CA -1.657 54.596 56.287 -0.057 0.000 0.820 392 K CB 1.779 34.229 32.500 -0.084 0.000 1.292 392 K HN 0.110 nan 8.250 nan 0.000 0.436 393 P HA 0.103 nan 4.420 nan 0.000 0.278 393 P C 0.080 177.429 177.300 0.082 0.000 1.238 393 P CA -0.513 62.609 63.100 0.038 0.000 0.794 393 P CB 0.791 32.515 31.700 0.040 0.000 0.955 394 V N 1.163 121.163 119.914 0.144 0.000 3.083 394 V HA 0.299 4.419 4.120 -0.000 0.000 0.306 394 V C 1.935 178.230 176.094 0.335 0.000 1.077 394 V CA -0.436 62.062 62.300 0.329 0.000 1.073 394 V CB 0.492 32.500 31.823 0.307 0.000 1.081 394 V HN 0.603 nan 8.190 nan 0.000 0.474 395 R N 0.879 121.643 120.500 0.441 0.000 2.148 395 R HA 0.054 4.394 4.340 -0.000 0.000 0.223 395 R C 0.693 177.111 176.300 0.195 0.000 1.088 395 R CA 1.212 57.426 56.100 0.189 0.000 0.985 395 R CB 0.049 30.357 30.300 0.014 0.000 0.880 395 R HN 0.814 nan 8.270 nan 0.000 0.451 396 S N 2.883 118.745 115.700 0.271 0.000 2.217 396 S HA 0.325 4.795 4.470 -0.000 0.000 0.168 396 S C -2.513 172.241 174.600 0.256 0.000 1.526 396 S CA -1.261 57.117 58.200 0.297 0.000 1.150 396 S CB 1.636 65.045 63.200 0.349 0.000 1.158 396 S HN 0.264 nan 8.310 nan 0.000 0.473 397 P HA 0.197 nan 4.420 nan 0.000 0.274 397 P C 1.183 178.598 177.300 0.190 0.000 1.256 397 P CA -0.249 62.963 63.100 0.186 0.000 0.795 397 P CB 0.620 32.412 31.700 0.153 0.000 1.038 398 G N 0.923 109.821 108.800 0.164 0.000 2.442 398 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 398 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 398 G C 1.237 176.221 174.900 0.139 0.000 1.141 398 G CA 0.733 45.922 45.100 0.148 0.000 0.763 398 G HN 0.466 nan 8.290 nan 0.000 0.554 399 E N 0.109 120.400 120.200 0.151 0.000 2.153 399 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 399 E C 2.238 178.946 176.600 0.181 0.000 0.988 399 E CA 1.198 57.706 56.400 0.180 0.000 0.811 399 E CB -0.093 29.755 29.700 0.247 0.000 0.746 399 E HN 0.566 nan 8.360 nan 0.000 0.466 400 E N 0.057 120.385 120.200 0.212 0.000 2.028 400 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 400 E C 2.142 178.826 176.600 0.141 0.000 0.988 400 E CA 1.616 58.121 56.400 0.176 0.000 0.799 400 E CB -0.809 29.018 29.700 0.212 0.000 0.755 400 E HN 0.201 nan 8.360 nan 0.000 0.447 401 G N 0.674 109.634 108.800 0.267 0.000 2.442 401 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 401 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 401 G C 1.695 176.667 174.900 0.119 0.000 1.141 401 G CA 1.081 46.349 45.100 0.281 0.000 0.763 401 G HN 0.380 nan 8.290 nan 0.000 0.554 402 M N -0.235 119.400 119.600 0.058 0.000 2.175 402 M HA -0.040 4.440 4.480 -0.000 0.000 0.264 402 M C 2.599 178.850 176.300 -0.082 0.000 1.063 402 M CA 1.931 57.225 55.300 -0.009 0.000 1.119 402 M CB -0.035 32.558 32.600 -0.012 0.000 1.377 402 M HN 0.305 nan 8.290 nan 0.000 0.415 403 Q N 0.944 120.642 119.800 -0.169 0.000 2.096 403 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 403 Q C 1.349 177.289 176.000 -0.099 0.000 0.982 403 Q CA 2.396 58.030 55.803 -0.282 0.000 0.850 403 Q CB -0.431 27.830 28.738 -0.795 0.000 0.901 403 Q HN 0.530 nan 8.270 nan 0.000 0.422 404 D N -0.737 119.629 120.400 -0.057 0.000 2.144 404 D HA -0.132 4.508 4.640 -0.000 0.000 0.200 404 D C 1.911 178.181 176.300 -0.050 0.000 0.978 404 D CA 1.664 55.645 54.000 -0.032 0.000 0.833 404 D CB -0.182 40.645 40.800 0.045 0.000 0.961 404 D HN 0.376 nan 8.370 nan 0.000 0.470 405 V N -0.682 119.214 119.914 -0.029 0.000 2.427 405 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 405 V C 2.292 178.353 176.094 -0.054 0.000 1.051 405 V CA 1.002 63.278 62.300 -0.041 0.000 1.048 405 V CB -0.380 31.434 31.823 -0.014 0.000 0.666 405 V HN -0.040 nan 8.190 nan 0.000 0.456 406 R N -0.069 120.396 120.500 -0.058 0.000 2.080 406 R HA -0.040 4.300 4.340 -0.000 0.000 0.236 406 R C 2.336 178.713 176.300 0.130 0.000 1.137 406 R CA 1.698 57.753 56.100 -0.074 0.000 0.943 406 R CB -1.014 29.132 30.300 -0.256 0.000 0.846 406 R HN 0.426 nan 8.270 nan 0.000 0.431 407 L N 0.907 122.233 121.223 0.171 0.000 2.042 407 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 407 L C 2.381 179.181 176.870 -0.117 0.000 1.076 407 L CA 1.452 56.337 54.840 0.075 0.000 0.749 407 L CB -0.974 41.057 42.059 -0.046 0.000 0.893 407 L HN 0.169 nan 8.230 nan 0.000 0.432 408 I N -1.005 119.440 120.570 -0.208 0.000 2.493 408 I HA -0.294 3.876 4.170 -0.000 0.000 0.254 408 I C 2.552 178.448 176.117 -0.369 0.000 1.160 408 I CA 0.823 61.869 61.300 -0.423 0.000 1.445 408 I CB -0.151 37.591 38.000 -0.430 0.000 1.086 408 I HN 0.440 nan 8.210 nan 0.000 0.433 409 Q N 1.220 120.952 119.800 -0.113 0.000 2.096 409 Q HA -0.151 4.189 4.340 -0.000 0.000 0.197 409 Q C 2.365 178.394 176.000 0.048 0.000 0.964 409 Q CA 1.507 57.322 55.803 0.021 0.000 0.838 409 Q CB -0.016 28.740 28.738 0.030 0.000 0.906 409 Q HN 0.493 nan 8.270 nan 0.000 0.444 410 A N 0.824 123.677 122.820 0.055 0.000 1.933 410 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 410 A C 1.966 179.564 177.584 0.022 0.000 1.175 410 A CA 1.156 53.243 52.037 0.084 0.000 0.628 410 A CB -0.574 18.512 19.000 0.144 0.000 0.814 410 A HN 0.478 nan 8.150 nan 0.000 0.444 411 I N -1.911 118.614 120.570 -0.075 0.000 2.163 411 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 411 I C 2.344 178.479 176.117 0.030 0.000 1.081 411 I CA 1.256 62.500 61.300 -0.094 0.000 1.353 411 I CB -0.461 37.345 38.000 -0.323 0.000 1.054 411 I HN 0.333 nan 8.210 nan 0.000 0.407 412 Y N 1.011 121.294 120.300 -0.027 0.000 2.207 412 Y HA -0.281 4.269 4.550 -0.000 0.000 0.287 412 Y C 2.603 178.509 175.900 0.009 0.000 1.156 412 Y CA 1.353 59.445 58.100 -0.013 0.000 1.182 412 Y CB -0.860 37.587 38.460 -0.022 0.000 0.979 412 Y HN 0.290 nan 8.280 nan 0.000 0.521 413 E N -0.204 120.105 120.200 0.181 0.000 2.110 413 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 413 E C 2.334 178.994 176.600 0.100 0.000 0.988 413 E CA 1.001 57.471 56.400 0.116 0.000 0.804 413 E CB -0.114 29.642 29.700 0.095 0.000 0.745 413 E HN 0.381 nan 8.360 nan 0.000 0.458 414 A N 1.134 124.013 122.820 0.099 0.000 1.902 414 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 414 A C 2.363 180.018 177.584 0.118 0.000 1.181 414 A CA 1.710 53.803 52.037 0.094 0.000 0.623 414 A CB -0.650 18.401 19.000 0.086 0.000 0.818 414 A HN 0.398 nan 8.150 nan 0.000 0.443 415 A N -0.533 122.371 122.820 0.141 0.000 1.969 415 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 415 A C 2.228 179.883 177.584 0.119 0.000 1.169 415 A CA 1.546 53.673 52.037 0.150 0.000 0.635 415 A CB -0.421 18.662 19.000 0.138 0.000 0.810 415 A HN 0.564 nan 8.150 nan 0.000 0.445 416 R N -0.214 120.344 120.500 0.096 0.000 2.057 416 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 416 R C 2.330 178.673 176.300 0.072 0.000 1.136 416 R CA 2.154 58.294 56.100 0.068 0.000 0.952 416 R CB -0.477 29.854 30.300 0.052 0.000 0.848 416 R HN 0.596 nan 8.270 nan 0.000 0.430 417 T N -3.513 111.085 114.554 0.073 0.000 3.014 417 T HA 0.143 4.493 4.350 -0.000 0.000 0.263 417 T C 1.405 176.147 174.700 0.070 0.000 1.078 417 T CA 0.782 62.920 62.100 0.063 0.000 1.135 417 T CB 0.182 69.083 68.868 0.055 0.000 0.895 417 T HN 0.481 nan 8.240 nan 0.000 0.480 418 G N 2.383 111.236 108.800 0.088 0.000 2.143 418 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 418 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 418 G C 0.075 175.013 174.900 0.064 0.000 0.981 418 G CA 0.182 45.336 45.100 0.091 0.000 0.665 418 G HN 0.983 nan 8.290 nan 0.000 0.528 419 R N -1.232 119.302 120.500 0.058 0.000 2.905 419 R HA 0.737 5.077 4.340 -0.000 0.000 0.260 419 R C -3.202 173.122 176.300 0.039 0.000 1.086 419 R CA -2.271 53.854 56.100 0.041 0.000 0.978 419 R CB 0.636 30.955 30.300 0.032 0.000 1.215 419 R HN 0.038 nan 8.270 nan 0.000 0.480 420 P HA 0.075 nan 4.420 nan 0.000 0.269 420 P C -0.935 176.374 177.300 0.015 0.000 1.209 420 P CA -0.348 62.761 63.100 0.014 0.000 0.776 420 P CB 0.657 32.357 31.700 -0.000 0.000 0.876 421 V N 2.888 122.805 119.914 0.005 0.000 2.409 421 V HA 0.232 4.352 4.120 -0.000 0.000 0.290 421 V C 0.209 176.287 176.094 -0.027 0.000 1.017 421 V CA -0.747 61.561 62.300 0.013 0.000 0.841 421 V CB 1.062 32.907 31.823 0.037 0.000 1.003 421 V HN 0.503 nan 8.190 nan 0.000 0.426 422 N N 2.776 121.465 118.700 -0.019 0.000 2.454 422 N HA 0.130 4.870 4.740 -0.000 0.000 0.260 422 N C 0.920 176.352 175.510 -0.130 0.000 1.218 422 N CA 0.867 53.876 53.050 -0.069 0.000 0.904 422 N CB 0.965 39.439 38.487 -0.022 0.000 1.065 422 N HN 0.835 nan 8.380 nan 0.000 0.462 423 T N -1.467 112.864 114.554 -0.373 0.000 3.170 423 T HA 0.102 4.452 4.350 -0.000 0.000 0.288 423 T C 0.179 174.224 174.700 -1.093 0.000 0.992 423 T CA -0.517 60.992 62.100 -0.985 0.000 0.909 423 T CB -0.043 68.215 68.868 -1.015 0.000 1.133 423 T HN 0.343 nan 8.240 nan 0.000 0.530 424 D N 2.373 122.485 120.400 -0.479 0.000 2.885 424 D HA 0.095 4.735 4.640 -0.000 0.000 0.234 424 D C -0.035 176.199 176.300 -0.110 0.000 1.129 424 D CA -0.685 53.135 54.000 -0.300 0.000 0.991 424 D CB -0.531 40.181 40.800 -0.147 0.000 1.137 424 D HN 0.756 nan 8.370 nan 0.000 0.459 425 W N 0.504 121.820 121.300 0.026 0.000 3.269 425 W HA 0.462 5.122 4.660 -0.000 0.000 0.413 425 W C 1.125 177.682 176.519 0.064 0.000 1.057 425 W CA -1.044 56.324 57.345 0.038 0.000 1.953 425 W CB -0.855 28.624 29.460 0.032 0.000 1.053 425 W HN 0.156 nan 8.180 nan 0.000 0.753 426 G N 0.906 109.839 108.800 0.223 0.000 2.258 426 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.274 426 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.274 426 G C -0.015 175.038 174.900 0.255 0.000 1.021 426 G CA 0.325 45.540 45.100 0.191 0.000 0.798 426 G HN 0.646 nan 8.290 nan 0.000 0.507 427 Y N -0.153 120.308 120.300 0.268 0.000 2.610 427 Y HA 0.418 4.968 4.550 -0.000 0.000 0.332 427 Y C 0.292 176.271 175.900 0.132 0.000 1.201 427 Y CA 0.058 58.302 58.100 0.241 0.000 1.465 427 Y CB 1.126 39.787 38.460 0.334 0.000 1.283 427 Y HN 0.376 nan 8.280 nan 0.000 0.563 428 V N 8.424 127.908 119.914 -0.718 0.000 2.444 428 V HA 0.433 4.553 4.120 -0.000 0.000 0.294 428 V C -0.834 174.717 176.094 -0.904 0.000 1.022 428 V CA -1.081 60.858 62.300 -0.603 0.000 0.850 428 V CB 1.281 32.948 31.823 -0.260 0.000 0.992 428 V HN 0.800 nan 8.190 nan 0.000 0.426 429 R N 4.570 124.656 120.500 -0.691 0.000 2.387 429 R HA 0.257 4.597 4.340 -0.000 0.000 0.321 429 R C -0.011 176.075 176.300 -0.358 0.000 1.174 429 R CA 0.046 55.803 56.100 -0.571 0.000 1.002 429 R CB -0.024 29.763 30.300 -0.855 0.000 1.028 429 R HN 0.738 nan 8.270 nan 0.000 0.482 430 Q N 2.697 122.351 119.800 -0.243 0.000 2.263 430 Q HA 0.267 4.607 4.340 -0.000 0.000 0.270 430 Q C 0.917 176.853 176.000 -0.106 0.000 1.104 430 Q CA 1.555 57.277 55.803 -0.136 0.000 0.909 430 Q CB 0.676 29.372 28.738 -0.070 0.000 1.214 430 Q HN 0.855 nan 8.270 nan 0.000 0.400 431 G N 2.229 110.971 108.800 -0.098 0.000 2.159 431 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.227 431 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.227 431 G C 0.438 175.283 174.900 -0.092 0.000 0.986 431 G CA -0.133 44.927 45.100 -0.067 0.000 0.651 431 G HN 1.408 nan 8.290 nan 0.000 0.523 432 G N -1.684 107.016 108.800 -0.167 0.000 2.795 432 G HA2 0.149 4.109 3.960 -0.000 0.000 0.664 432 G HA3 0.149 4.109 3.960 -0.000 0.000 0.664 432 G C -0.104 174.632 174.900 -0.274 0.000 1.381 432 G CA -0.009 44.993 45.100 -0.163 0.000 0.853 432 G HN 1.216 nan 8.290 nan 0.000 0.545 433 Y N 0.000 120.263 120.300 -0.061 0.000 2.660 433 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 433 Y CA 0.000 58.031 58.100 -0.115 0.000 1.940 433 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758