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 1h6c_1_A DATA FIRST_RESID 53 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.583 177.584 -0.002 0.000 1.274 53 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 53 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 54 T N -0.110 114.443 114.554 -0.002 0.000 2.926 54 T HA 0.802 5.151 4.350 -0.002 0.000 0.289 54 T C -0.028 174.670 174.700 -0.004 0.000 1.054 54 T CA -0.867 61.231 62.100 -0.003 0.000 1.015 54 T CB 0.924 69.791 68.868 -0.002 0.000 1.167 54 T HN 0.686 nan 8.240 nan 0.000 0.526 55 L N 2.285 123.505 121.223 -0.005 0.000 2.417 55 L HA 0.397 4.736 4.340 -0.002 0.000 0.268 55 L C -1.467 175.400 176.870 -0.005 0.000 1.158 55 L CA -1.858 52.978 54.840 -0.006 0.000 0.819 55 L CB 0.299 42.353 42.059 -0.008 0.000 1.112 55 L HN 0.613 nan 8.230 nan 0.000 0.458 56 P HA 0.074 nan 4.420 nan 0.000 0.272 56 P C 0.149 177.446 177.300 -0.005 0.000 1.230 56 P CA -0.359 62.739 63.100 -0.004 0.000 0.788 56 P CB 0.954 32.651 31.700 -0.005 0.000 0.949 57 A N 2.731 125.550 122.820 -0.002 0.000 1.896 57 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 57 A C 2.350 179.932 177.584 -0.003 0.000 1.206 57 A CA 2.616 54.653 52.037 -0.001 0.000 0.647 57 A CB -1.951 17.050 19.000 0.002 0.000 0.828 57 A HN 0.689 nan 8.150 nan 0.000 0.455 58 G N -0.786 108.011 108.800 -0.005 0.000 2.491 58 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.218 58 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.218 58 G C 1.808 176.700 174.900 -0.014 0.000 1.180 58 G CA 2.004 47.099 45.100 -0.009 0.000 0.774 58 G HN 1.010 nan 8.290 nan 0.000 0.562 59 A N 0.969 123.779 122.820 -0.017 0.000 1.902 59 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 59 A C 2.732 180.308 177.584 -0.014 0.000 1.181 59 A CA 2.644 54.669 52.037 -0.019 0.000 0.623 59 A CB -0.732 18.256 19.000 -0.020 0.000 0.818 59 A HN 0.867 nan 8.150 nan 0.000 0.443 60 S N -0.706 114.988 115.700 -0.010 0.000 2.481 60 S HA -0.135 4.334 4.470 -0.002 0.000 0.231 60 S C 1.598 176.194 174.600 -0.006 0.000 0.996 60 S CA 1.173 59.368 58.200 -0.008 0.000 0.942 60 S CB -0.351 62.846 63.200 -0.005 0.000 0.768 60 S HN 0.687 nan 8.310 nan 0.000 0.520 61 Q N 0.736 120.532 119.800 -0.006 0.000 2.360 61 Q HA 0.249 4.588 4.340 -0.002 0.000 0.202 61 Q C -0.398 175.598 176.000 -0.006 0.000 0.915 61 Q CA -0.087 55.713 55.803 -0.005 0.000 0.943 61 Q CB 0.366 29.103 28.738 -0.002 0.000 1.064 61 Q HN 0.406 nan 8.270 nan 0.000 0.511 62 V N 3.632 123.541 119.914 -0.009 0.000 2.479 62 V HA 0.082 4.201 4.120 -0.002 0.000 0.281 62 V C -1.898 174.191 176.094 -0.008 0.000 1.031 62 V CA -1.205 61.089 62.300 -0.010 0.000 1.038 62 V CB 0.012 31.826 31.823 -0.015 0.000 0.981 62 V HN 0.129 nan 8.190 nan 0.000 0.478 63 P HA 0.142 nan 4.420 nan 0.000 0.269 63 P C 0.916 178.212 177.300 -0.006 0.000 1.215 63 P CA -0.124 62.973 63.100 -0.005 0.000 0.780 63 P CB 0.425 32.123 31.700 -0.003 0.000 0.898 64 T N -3.468 111.083 114.554 -0.005 0.000 3.081 64 T HA 0.083 4.432 4.350 -0.002 0.000 0.250 64 T C 0.727 175.424 174.700 -0.005 0.000 1.100 64 T CA 0.214 62.311 62.100 -0.006 0.000 1.038 64 T CB -0.667 68.198 68.868 -0.005 0.000 0.962 64 T HN 0.544 nan 8.240 nan 0.000 0.516 65 T N -0.188 114.364 114.554 -0.004 0.000 2.948 65 T HA 0.617 4.966 4.350 -0.002 0.000 0.285 65 T C -3.058 171.641 174.700 -0.003 0.000 1.019 65 T CA -2.100 59.998 62.100 -0.003 0.000 1.013 65 T CB 0.606 69.473 68.868 -0.002 0.000 1.117 65 T HN -0.160 nan 8.240 nan 0.000 0.533 66 P HA 0.472 nan 4.420 nan 0.000 0.261 66 P C -1.141 176.158 177.300 -0.001 0.000 1.203 66 P CA 0.055 63.154 63.100 -0.001 0.000 0.767 66 P CB -0.027 31.672 31.700 -0.001 0.000 0.785 67 A N 3.255 126.074 122.820 -0.001 0.000 2.549 67 A HA 0.707 5.026 4.320 -0.002 0.000 0.297 67 A C 0.200 177.785 177.584 0.001 0.000 1.061 67 A CA -0.456 51.581 52.037 0.000 0.000 0.690 67 A CB 1.311 20.311 19.000 -0.000 0.000 1.287 67 A HN 0.522 nan 8.150 nan 0.000 0.402 68 G N 0.901 109.703 108.800 0.003 0.000 2.491 68 G HA2 0.486 4.445 3.960 -0.002 0.000 0.238 68 G HA3 0.486 4.445 3.960 -0.002 0.000 0.238 68 G C -0.092 174.811 174.900 0.005 0.000 1.277 68 G CA -0.177 44.926 45.100 0.005 0.000 0.851 68 G HN 0.673 nan 8.290 nan 0.000 0.573 69 R N 0.580 121.084 120.500 0.007 0.000 2.905 69 R HA 0.460 4.799 4.340 -0.002 0.000 0.260 69 R C -2.185 174.124 176.300 0.014 0.000 1.086 69 R CA -1.406 54.698 56.100 0.007 0.000 0.978 69 R CB 0.128 30.429 30.300 0.001 0.000 1.215 69 R HN 0.435 nan 8.270 nan 0.000 0.480 70 P HA 0.267 nan 4.420 nan 0.000 0.274 70 P C -0.237 177.085 177.300 0.038 0.000 1.256 70 P CA -0.488 62.630 63.100 0.030 0.000 0.795 70 P CB 0.441 32.164 31.700 0.038 0.000 1.038 71 M N 2.023 121.651 119.600 0.047 0.000 2.251 71 M HA 0.112 4.591 4.480 -0.002 0.000 0.343 71 M C -1.681 174.669 176.300 0.082 0.000 1.245 71 M CA -1.020 54.313 55.300 0.055 0.000 1.061 71 M CB -0.779 31.852 32.600 0.052 0.000 1.723 71 M HN 0.342 nan 8.290 nan 0.000 0.449 72 P HA 0.214 nan 4.420 nan 0.000 0.279 72 P C -0.961 176.473 177.300 0.223 0.000 1.276 72 P CA -0.446 62.725 63.100 0.120 0.000 0.801 72 P CB 0.455 32.197 31.700 0.071 0.000 1.127 73 Y N -0.338 119.967 120.300 0.009 0.000 2.497 73 Y HA 0.281 4.830 4.550 -0.002 0.000 0.334 73 Y C 1.069 176.978 175.900 0.015 0.000 1.199 73 Y CA -0.688 57.419 58.100 0.011 0.000 1.425 73 Y CB -0.197 38.268 38.460 0.008 0.000 1.291 73 Y HN 0.355 nan 8.280 nan 0.000 0.562 74 A N 5.303 128.185 122.820 0.104 0.000 2.276 74 A HA 0.502 4.821 4.320 -0.002 0.000 0.300 74 A C 0.624 178.248 177.584 0.067 0.000 1.235 74 A CA -0.545 51.533 52.037 0.068 0.000 0.867 74 A CB -0.503 18.513 19.000 0.027 0.000 1.137 74 A HN 0.857 nan 8.150 nan 0.000 0.527 75 I N -0.176 120.443 120.570 0.081 0.000 4.082 75 I HA 0.427 4.596 4.170 -0.002 0.000 0.337 75 I C 0.280 176.439 176.117 0.070 0.000 1.352 75 I CA -0.534 60.816 61.300 0.082 0.000 1.097 75 I CB -0.062 38.000 38.000 0.104 0.000 1.048 75 I HN 0.578 nan 8.210 nan 0.000 0.393 76 R N -0.311 120.225 120.500 0.059 0.000 2.710 76 R HA 0.673 5.012 4.340 -0.002 0.000 0.270 76 R C -3.309 173.015 176.300 0.040 0.000 1.021 76 R CA -1.800 54.331 56.100 0.052 0.000 0.889 76 R CB -0.847 29.488 30.300 0.058 0.000 1.243 76 R HN -0.267 nan 8.270 nan 0.000 0.464 77 P HA 0.056 nan 4.420 nan 0.000 0.261 77 P C -0.602 176.707 177.300 0.017 0.000 1.183 77 P CA 0.309 63.422 63.100 0.020 0.000 0.761 77 P CB 0.403 32.114 31.700 0.019 0.000 0.785 78 M N 5.544 125.148 119.600 0.008 0.000 2.367 78 M HA 0.358 4.837 4.480 -0.002 0.000 0.339 78 M C -2.073 174.219 176.300 -0.013 0.000 1.177 78 M CA -2.464 52.841 55.300 0.008 0.000 1.068 78 M CB 0.877 33.485 32.600 0.013 0.000 1.602 78 M HN 0.144 nan 8.290 nan 0.000 0.457 79 P HA 0.172 nan 4.420 nan 0.000 0.272 79 P C -0.554 176.727 177.300 -0.031 0.000 1.230 79 P CA 0.175 63.263 63.100 -0.019 0.000 0.788 79 P CB 1.409 33.116 31.700 0.011 0.000 0.949 80 E N 0.167 120.329 120.200 -0.063 0.000 3.441 80 E HA 0.074 4.423 4.350 -0.002 0.000 0.195 80 E C -0.420 176.192 176.600 0.020 0.000 1.172 80 E CA 0.144 56.523 56.400 -0.035 0.000 1.457 80 E CB 0.400 30.047 29.700 -0.088 0.000 1.388 80 E HN 0.668 nan 8.360 nan 0.000 0.551 81 D N -1.328 119.091 120.400 0.031 0.000 2.643 81 D HA 0.298 4.937 4.640 -0.002 0.000 0.283 81 D C -0.623 175.753 176.300 0.128 0.000 1.242 81 D CA -0.823 53.238 54.000 0.102 0.000 0.863 81 D CB 1.026 41.922 40.800 0.160 0.000 1.382 81 D HN -0.191 nan 8.370 nan 0.000 0.444 82 R N 0.572 121.157 120.500 0.143 0.000 2.776 82 R HA 0.330 4.669 4.340 -0.002 0.000 0.391 82 R C 0.579 176.988 176.300 0.181 0.000 1.116 82 R CA -0.408 55.797 56.100 0.175 0.000 1.056 82 R CB -0.102 30.285 30.300 0.145 0.000 1.369 82 R HN 0.467 nan 8.270 nan 0.000 0.590 83 R N -0.191 120.428 120.500 0.199 0.000 2.120 83 R HA 0.017 4.356 4.340 -0.002 0.000 0.234 83 R C 0.178 176.598 176.300 0.201 0.000 1.123 83 R CA 1.095 57.298 56.100 0.170 0.000 0.975 83 R CB 0.017 30.416 30.300 0.164 0.000 0.866 83 R HN -0.004 nan 8.270 nan 0.000 0.446 84 F N 1.313 121.318 119.950 0.093 0.000 2.371 84 F HA 0.347 4.873 4.527 -0.002 0.000 0.363 84 F C 0.441 176.289 175.800 0.080 0.000 1.122 84 F CA -0.820 57.206 58.000 0.043 0.000 1.129 84 F CB 1.009 40.028 39.000 0.032 0.000 1.173 84 F HN -0.124 nan 8.300 nan 0.000 0.489 85 G N 5.381 114.046 108.800 -0.224 0.000 2.338 85 G HA2 0.310 4.269 3.960 -0.002 0.000 0.298 85 G HA3 0.310 4.269 3.960 -0.002 0.000 0.298 85 G C -1.668 173.108 174.900 -0.206 0.000 1.140 85 G CA -0.202 44.833 45.100 -0.107 0.000 0.860 85 G HN 0.570 nan 8.290 nan 0.000 0.470 86 Y N 0.557 120.854 120.300 -0.005 0.000 2.457 86 Y HA 0.563 5.112 4.550 -0.002 0.000 0.333 86 Y C 0.541 176.418 175.900 -0.039 0.000 1.119 86 Y CA -0.439 57.689 58.100 0.047 0.000 1.143 86 Y CB 2.461 41.078 38.460 0.262 0.000 1.230 86 Y HN 0.683 nan 8.280 nan 0.000 0.469 87 A N 4.095 127.017 122.820 0.171 0.000 2.285 87 A HA 0.599 4.918 4.320 -0.002 0.000 0.310 87 A C -1.194 176.475 177.584 0.141 0.000 1.266 87 A CA -0.614 51.467 52.037 0.072 0.000 0.832 87 A CB -0.025 18.961 19.000 -0.024 0.000 1.163 87 A HN 0.533 nan 8.150 nan 0.000 0.499 88 I N 3.481 124.087 120.570 0.060 0.000 2.352 88 I HA 0.210 4.379 4.170 -0.002 0.000 0.290 88 I C -0.138 175.975 176.117 -0.006 0.000 1.036 88 I CA -0.327 60.988 61.300 0.025 0.000 1.336 88 I CB 1.015 38.957 38.000 -0.096 0.000 1.407 88 I HN 0.274 nan 8.210 nan 0.000 0.497 89 V N 5.055 124.960 119.914 -0.015 0.000 2.311 89 V HA 0.707 4.826 4.120 -0.002 0.000 0.275 89 V C 0.577 176.606 176.094 -0.108 0.000 1.022 89 V CA -0.485 61.778 62.300 -0.062 0.000 0.830 89 V CB 0.696 32.434 31.823 -0.140 0.000 1.012 89 V HN 1.080 nan 8.190 nan 0.000 0.452 90 G N 4.958 113.730 108.800 -0.047 0.000 2.860 90 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.547 90 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.547 90 G C -0.572 174.293 174.900 -0.059 0.000 1.103 90 G CA -0.892 44.186 45.100 -0.036 0.000 1.126 90 G HN 0.702 nan 8.290 nan 0.000 0.490 91 L N 2.450 123.649 121.223 -0.040 0.000 2.533 91 L HA 0.434 4.773 4.340 -0.002 0.000 0.239 91 L C 1.535 178.395 176.870 -0.017 0.000 1.376 91 L CA 0.339 55.149 54.840 -0.050 0.000 1.240 91 L CB -0.536 41.496 42.059 -0.045 0.000 1.487 91 L HN 0.610 nan 8.230 nan 0.000 0.419 92 G N -0.089 108.707 108.800 -0.006 0.000 2.782 92 G HA2 0.170 4.129 3.960 -0.002 0.000 0.201 92 G HA3 0.170 4.129 3.960 -0.002 0.000 0.201 92 G C 0.665 175.597 174.900 0.054 0.000 1.374 92 G CA -0.410 44.717 45.100 0.045 0.000 1.039 92 G HN 0.277 nan 8.290 nan 0.000 0.576 93 K N -1.616 118.852 120.400 0.112 0.000 2.002 93 K HA -0.150 4.169 4.320 -0.002 0.000 0.209 93 K C 2.151 178.831 176.600 0.133 0.000 1.048 93 K CA 1.458 57.819 56.287 0.122 0.000 0.930 93 K CB -0.405 32.190 32.500 0.157 0.000 0.714 93 K HN 0.405 nan 8.250 nan 0.000 0.438 94 Y N 0.860 121.170 120.300 0.017 0.000 2.242 94 Y HA -0.111 4.438 4.550 -0.002 0.000 0.291 94 Y C 1.918 177.727 175.900 -0.153 0.000 1.137 94 Y CA 1.033 59.104 58.100 -0.048 0.000 1.181 94 Y CB -0.586 37.877 38.460 0.005 0.000 0.989 94 Y HN 0.171 nan 8.280 nan 0.000 0.527 95 A N 0.290 123.007 122.820 -0.172 0.000 1.858 95 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 95 A C 2.289 179.702 177.584 -0.285 0.000 1.190 95 A CA 2.028 53.876 52.037 -0.315 0.000 0.617 95 A CB -1.149 17.722 19.000 -0.216 0.000 0.827 95 A HN 0.486 nan 8.150 nan 0.000 0.443 96 L N -1.163 119.965 121.223 -0.157 0.000 2.240 96 L HA -0.090 4.249 4.340 -0.002 0.000 0.211 96 L C 2.025 178.842 176.870 -0.089 0.000 1.106 96 L CA 1.325 56.107 54.840 -0.098 0.000 0.793 96 L CB -0.559 41.487 42.059 -0.022 0.000 0.927 96 L HN 0.425 nan 8.230 nan 0.000 0.446 97 N N -1.418 117.209 118.700 -0.122 0.000 2.368 97 N HA -0.084 4.655 4.740 -0.002 0.000 0.176 97 N C 1.770 177.109 175.510 -0.286 0.000 1.021 97 N CA 0.615 53.597 53.050 -0.114 0.000 0.888 97 N CB 0.311 38.785 38.487 -0.022 0.000 0.995 97 N HN 0.223 nan 8.380 nan 0.000 0.437 98 Q N -0.462 119.011 119.800 -0.545 0.000 2.619 98 Q HA 0.227 4.566 4.340 -0.002 0.000 0.230 98 Q C 1.714 177.171 176.000 -0.904 0.000 0.871 98 Q CA 0.224 55.449 55.803 -0.963 0.000 0.934 98 Q CB 0.168 28.025 28.738 -1.468 0.000 1.183 98 Q HN 0.198 nan 8.270 nan 0.000 0.631 99 I N 1.694 121.758 120.570 -0.844 0.000 2.133 99 I HA -0.161 4.008 4.170 -0.002 0.000 0.238 99 I C 2.540 178.521 176.117 -0.226 0.000 1.074 99 I CA 1.128 62.100 61.300 -0.546 0.000 1.342 99 I CB -1.260 36.390 38.000 -0.584 0.000 1.053 99 I HN 0.113 nan 8.210 nan 0.000 0.404 100 L N 0.532 121.613 121.223 -0.236 0.000 2.012 100 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 100 L C -0.106 176.731 176.870 -0.055 0.000 1.073 100 L CA 1.899 56.582 54.840 -0.262 0.000 0.748 100 L CB -2.249 39.362 42.059 -0.747 0.000 0.891 100 L HN 0.181 nan 8.230 nan 0.000 0.431 101 P HA -0.098 nan 4.420 nan 0.000 0.222 101 P C 1.473 178.801 177.300 0.046 0.000 1.147 101 P CA 1.386 64.543 63.100 0.094 0.000 0.790 101 P CB -0.121 31.582 31.700 0.004 0.000 0.780 102 G N -1.856 106.898 108.800 -0.077 0.000 2.534 102 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 102 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 102 G C 1.074 175.921 174.900 -0.088 0.000 1.128 102 G CA 0.040 45.088 45.100 -0.086 0.000 0.784 102 G HN 0.174 nan 8.290 nan 0.000 0.542 103 F N 1.690 121.619 119.950 -0.034 0.000 2.234 103 F HA 0.059 4.585 4.527 -0.002 0.000 0.299 103 F C 2.930 178.758 175.800 0.045 0.000 1.087 103 F CA 0.769 58.769 58.000 0.000 0.000 1.340 103 F CB -0.086 38.903 39.000 -0.019 0.000 1.031 103 F HN 0.225 nan 8.300 nan 0.000 0.500 104 A N 0.184 123.138 122.820 0.223 0.000 1.917 104 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 104 A C 2.446 180.090 177.584 0.101 0.000 1.182 104 A CA 1.938 54.069 52.037 0.156 0.000 0.633 104 A CB -1.576 17.502 19.000 0.130 0.000 0.819 104 A HN 0.389 nan 8.150 nan 0.000 0.448 105 G N -1.842 107.003 108.800 0.075 0.000 2.920 105 G HA2 0.202 4.161 3.960 -0.002 0.000 0.208 105 G HA3 0.202 4.161 3.960 -0.002 0.000 0.208 105 G C 0.455 175.367 174.900 0.020 0.000 1.159 105 G CA 0.387 45.517 45.100 0.049 0.000 0.784 105 G HN 0.481 nan 8.290 nan 0.000 0.535 106 C N 0.118 119.430 119.300 0.020 0.000 2.657 106 C HA 0.226 4.685 4.460 -0.002 0.000 0.404 106 C C 1.632 176.604 174.990 -0.029 0.000 1.291 106 C CA -0.030 58.984 59.018 -0.007 0.000 2.218 106 C CB 1.034 28.786 27.740 0.021 0.000 2.687 106 C HN 0.569 nan 8.230 nan 0.000 0.634 107 Q N -0.307 119.416 119.800 -0.127 0.000 2.317 107 Q HA 0.108 4.447 4.340 -0.002 0.000 0.220 107 Q C 0.540 176.204 176.000 -0.559 0.000 0.873 107 Q CA 0.711 56.312 55.803 -0.336 0.000 0.936 107 Q CB 0.374 28.842 28.738 -0.451 0.000 1.105 107 Q HN 0.778 nan 8.270 nan 0.000 0.520 108 H N -1.753 117.366 119.070 0.081 0.000 3.650 108 H HA 0.325 4.880 4.556 -0.002 0.000 0.260 108 H C -0.223 175.227 175.328 0.203 0.000 1.194 108 H CA -0.045 56.066 56.048 0.106 0.000 1.135 108 H CB 1.178 30.966 29.762 0.044 0.000 1.612 108 H HN -0.075 nan 8.280 nan 0.000 0.703 109 S N 1.572 117.467 115.700 0.325 0.000 2.578 109 S HA 0.717 5.186 4.470 -0.002 0.000 0.301 109 S C 0.279 175.198 174.600 0.531 0.000 1.091 109 S CA -0.899 57.603 58.200 0.503 0.000 1.032 109 S CB 2.662 66.174 63.200 0.519 0.000 1.064 109 S HN 0.478 nan 8.310 nan 0.000 0.508 110 R N 0.197 121.040 120.500 0.571 0.000 2.739 110 R HA 0.630 4.969 4.340 -0.002 0.000 0.271 110 R C -1.831 174.487 176.300 0.031 0.000 1.010 110 R CA -0.888 55.392 56.100 0.300 0.000 0.897 110 R CB 0.658 31.061 30.300 0.172 0.000 1.236 110 R HN 0.536 nan 8.270 nan 0.000 0.466 111 I N 2.114 122.477 120.570 -0.344 0.000 2.312 111 I HA 0.157 4.326 4.170 -0.002 0.000 0.291 111 I C 0.582 176.603 176.117 -0.158 0.000 1.031 111 I CA -0.153 60.865 61.300 -0.468 0.000 1.293 111 I CB 1.681 39.286 38.000 -0.658 0.000 1.403 111 I HN 0.852 nan 8.210 nan 0.000 0.484 112 E N 5.070 125.223 120.200 -0.079 0.000 2.290 112 E HA 0.351 4.700 4.350 -0.002 0.000 0.197 112 E C -0.031 176.560 176.600 -0.015 0.000 0.948 112 E CA 0.295 56.675 56.400 -0.034 0.000 0.895 112 E CB 0.678 30.361 29.700 -0.029 0.000 0.865 112 E HN 0.703 nan 8.360 nan 0.000 0.486 113 A N -0.151 122.657 122.820 -0.020 0.000 2.587 113 A HA 0.669 4.988 4.320 -0.002 0.000 0.293 113 A C -1.644 175.945 177.584 0.008 0.000 1.087 113 A CA -0.752 51.303 52.037 0.029 0.000 0.692 113 A CB 0.986 20.021 19.000 0.059 0.000 1.291 113 A HN 0.097 nan 8.150 nan 0.000 0.407 114 L N 0.577 121.834 121.223 0.057 0.000 2.354 114 L HA 0.730 5.069 4.340 -0.002 0.000 0.269 114 L C -1.067 175.850 176.870 0.077 0.000 1.005 114 L CA -1.116 53.738 54.840 0.023 0.000 0.819 114 L CB 2.145 44.198 42.059 -0.009 0.000 1.311 114 L HN 0.420 nan 8.230 nan 0.000 0.423 115 V N 1.429 121.356 119.914 0.022 0.000 2.409 115 V HA 0.533 4.652 4.120 -0.002 0.000 0.290 115 V C -0.348 175.638 176.094 -0.180 0.000 1.017 115 V CA -0.240 62.063 62.300 0.004 0.000 0.841 115 V CB 1.502 33.382 31.823 0.095 0.000 1.003 115 V HN 0.809 nan 8.190 nan 0.000 0.426 116 S N 2.992 118.490 115.700 -0.337 0.000 2.588 116 S HA 0.724 5.193 4.470 -0.002 0.000 0.275 116 S C 0.734 174.938 174.600 -0.660 0.000 1.130 116 S CA 0.247 58.181 58.200 -0.442 0.000 0.855 116 S CB 2.119 65.214 63.200 -0.176 0.000 1.116 116 S HN 0.874 nan 8.310 nan 0.000 0.472 117 G N 1.336 109.832 108.800 -0.506 0.000 3.233 117 G HA2 0.189 4.148 3.960 -0.002 0.000 0.234 117 G HA3 0.189 4.148 3.960 -0.002 0.000 0.234 117 G C 0.060 174.918 174.900 -0.071 0.000 1.137 117 G CA -0.344 44.610 45.100 -0.244 0.000 0.763 117 G HN 0.683 nan 8.290 nan 0.000 0.549 118 N N 0.122 118.776 118.700 -0.076 0.000 2.804 118 N HA 0.457 5.196 4.740 -0.002 0.000 0.251 118 N C 1.547 177.031 175.510 -0.043 0.000 1.250 118 N CA -0.028 53.003 53.050 -0.033 0.000 0.820 118 N CB 0.771 39.254 38.487 -0.008 0.000 1.156 118 N HN -0.041 nan 8.380 nan 0.000 0.512 119 A N 2.347 125.141 122.820 -0.044 0.000 1.958 119 A HA -0.235 4.084 4.320 -0.002 0.000 0.221 119 A C 1.914 179.482 177.584 -0.027 0.000 1.178 119 A CA 1.453 53.465 52.037 -0.040 0.000 0.642 119 A CB -0.277 18.701 19.000 -0.035 0.000 0.816 119 A HN 0.752 nan 8.150 nan 0.000 0.453 120 E N -0.226 119.963 120.200 -0.018 0.000 2.051 120 E HA -0.234 4.115 4.350 -0.002 0.000 0.192 120 E C 2.049 178.644 176.600 -0.009 0.000 0.991 120 E CA 1.495 57.889 56.400 -0.011 0.000 0.799 120 E CB -0.381 29.315 29.700 -0.006 0.000 0.748 120 E HN 0.803 nan 8.360 nan 0.000 0.449 121 K N 1.170 121.565 120.400 -0.009 0.000 2.057 121 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 121 K C 2.252 178.849 176.600 -0.006 0.000 1.050 121 K CA 1.138 57.423 56.287 -0.004 0.000 0.935 121 K CB -0.115 32.383 32.500 -0.002 0.000 0.715 121 K HN 0.066 nan 8.250 nan 0.000 0.439 122 A N 1.654 124.463 122.820 -0.019 0.000 1.908 122 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 122 A C 2.069 179.649 177.584 -0.006 0.000 1.181 122 A CA 1.915 53.941 52.037 -0.020 0.000 0.627 122 A CB -0.544 18.434 19.000 -0.037 0.000 0.818 122 A HN 0.421 nan 8.150 nan 0.000 0.445 123 K N -0.379 120.015 120.400 -0.010 0.000 2.063 123 K HA -0.109 4.210 4.320 -0.002 0.000 0.208 123 K C 1.799 178.400 176.600 0.002 0.000 1.048 123 K CA 1.660 57.943 56.287 -0.007 0.000 0.928 123 K CB -0.306 32.187 32.500 -0.012 0.000 0.713 123 K HN 0.542 nan 8.250 nan 0.000 0.442 124 I N 0.230 120.803 120.570 0.004 0.000 2.202 124 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 124 I C 2.155 178.288 176.117 0.028 0.000 1.091 124 I CA 0.844 62.149 61.300 0.009 0.000 1.368 124 I CB -0.161 37.844 38.000 0.008 0.000 1.058 124 I HN -0.015 nan 8.210 nan 0.000 0.410 125 V N 1.154 121.095 119.914 0.045 0.000 2.343 125 V HA -0.297 3.822 4.120 -0.002 0.000 0.247 125 V C 2.733 178.908 176.094 0.135 0.000 1.051 125 V CA 1.960 64.322 62.300 0.104 0.000 1.036 125 V CB -1.035 30.829 31.823 0.069 0.000 0.654 125 V HN 0.493 nan 8.190 nan 0.000 0.451 126 A N 0.094 122.954 122.820 0.067 0.000 1.908 126 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 126 A C 2.420 180.037 177.584 0.054 0.000 1.181 126 A CA 2.207 54.279 52.037 0.058 0.000 0.627 126 A CB -0.791 18.223 19.000 0.023 0.000 0.818 126 A HN 0.586 nan 8.150 nan 0.000 0.445 127 A N -0.377 122.459 122.820 0.026 0.000 1.969 127 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 127 A C 1.875 179.441 177.584 -0.029 0.000 1.169 127 A CA 1.563 53.599 52.037 -0.001 0.000 0.635 127 A CB -0.471 18.523 19.000 -0.010 0.000 0.810 127 A HN 0.649 nan 8.150 nan 0.000 0.445 128 E N -1.865 118.314 120.200 -0.035 0.000 2.204 128 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 128 E C 0.311 176.682 176.600 -0.381 0.000 0.989 128 E CA 1.025 57.315 56.400 -0.183 0.000 0.824 128 E CB -0.122 29.474 29.700 -0.173 0.000 0.756 128 E HN 0.831 nan 8.360 nan 0.000 0.477 129 Y N -0.649 119.629 120.300 -0.037 0.000 2.696 129 Y HA 0.284 4.833 4.550 -0.002 0.000 0.260 129 Y C 1.169 177.044 175.900 -0.042 0.000 1.165 129 Y CA 0.012 58.085 58.100 -0.045 0.000 1.189 129 Y CB 1.189 39.605 38.460 -0.073 0.000 1.180 129 Y HN 0.027 nan 8.280 nan 0.000 0.538 130 G N 0.699 109.524 108.800 0.041 0.000 2.233 130 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.270 130 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.270 130 G C 0.071 174.991 174.900 0.033 0.000 1.011 130 G CA 0.433 45.549 45.100 0.026 0.000 0.762 130 G HN 0.175 nan 8.290 nan 0.000 0.511 131 V N 0.546 120.487 119.914 0.045 0.000 2.686 131 V HA 0.286 4.405 4.120 -0.002 0.000 0.295 131 V C 0.841 176.945 176.094 0.016 0.000 1.055 131 V CA -0.328 61.987 62.300 0.025 0.000 1.050 131 V CB 1.587 33.422 31.823 0.020 0.000 0.984 131 V HN 0.419 nan 8.190 nan 0.000 0.482 132 D N 7.020 127.428 120.400 0.012 0.000 2.382 132 D HA 0.098 4.737 4.640 -0.002 0.000 0.259 132 D C -0.993 175.308 176.300 0.001 0.000 1.224 132 D CA -1.852 52.151 54.000 0.005 0.000 0.894 132 D CB 1.489 42.292 40.800 0.005 0.000 1.127 132 D HN 0.268 nan 8.370 nan 0.000 0.487 133 P HA -0.196 nan 4.420 nan 0.000 0.218 133 P C 0.795 178.074 177.300 -0.036 0.000 1.146 133 P CA 1.027 64.117 63.100 -0.017 0.000 0.820 133 P CB 0.202 31.891 31.700 -0.019 0.000 0.778 134 R N -0.328 120.149 120.500 -0.038 0.000 2.280 134 R HA 0.009 4.348 4.340 -0.002 0.000 0.207 134 R C 1.115 177.361 176.300 -0.090 0.000 1.043 134 R CA 0.663 56.722 56.100 -0.069 0.000 1.006 134 R CB -0.255 30.013 30.300 -0.053 0.000 0.885 134 R HN 0.075 nan 8.270 nan 0.000 0.467 135 K N 0.755 121.143 120.400 -0.021 0.000 2.675 135 K HA 0.273 4.592 4.320 -0.002 0.000 0.213 135 K C -0.448 176.236 176.600 0.141 0.000 1.074 135 K CA 0.093 56.427 56.287 0.078 0.000 1.172 135 K CB 0.352 32.920 32.500 0.114 0.000 0.927 135 K HN 0.046 nan 8.250 nan 0.000 0.471 136 I N 1.327 121.894 120.570 -0.005 0.000 2.336 136 I HA 0.248 4.417 4.170 -0.002 0.000 0.292 136 I C -0.639 175.463 176.117 -0.025 0.000 0.991 136 I CA -1.004 60.322 61.300 0.043 0.000 1.227 136 I CB 0.829 38.816 38.000 -0.022 0.000 1.366 136 I HN 0.036 nan 8.210 nan 0.000 0.466 137 Y N 3.599 123.881 120.300 -0.030 0.000 2.509 137 Y HA 0.394 4.943 4.550 -0.002 0.000 0.341 137 Y C 0.092 175.950 175.900 -0.070 0.000 1.038 137 Y CA -0.927 57.169 58.100 -0.007 0.000 1.089 137 Y CB 1.175 39.680 38.460 0.075 0.000 1.241 137 Y HN 0.447 nan 8.280 nan 0.000 0.468 138 D N -0.318 120.151 120.400 0.116 0.000 2.388 138 D HA 0.114 4.753 4.640 -0.002 0.000 0.254 138 D C 0.255 176.614 176.300 0.099 0.000 1.111 138 D CA -0.155 53.840 54.000 -0.008 0.000 0.993 138 D CB 0.618 41.445 40.800 0.045 0.000 1.118 138 D HN 0.475 nan 8.370 nan 0.000 0.502 139 Y N -0.154 120.255 120.300 0.181 0.000 2.561 139 Y HA -0.067 4.482 4.550 -0.002 0.000 0.291 139 Y C 2.295 178.357 175.900 0.269 0.000 1.141 139 Y CA 0.443 58.693 58.100 0.250 0.000 1.303 139 Y CB -0.339 38.237 38.460 0.194 0.000 1.015 139 Y HN 0.255 nan 8.280 nan 0.000 0.547 140 S N -0.255 115.633 115.700 0.313 0.000 2.456 140 S HA -0.053 4.416 4.470 -0.002 0.000 0.224 140 S C 1.296 176.023 174.600 0.213 0.000 1.035 140 S CA 0.542 58.875 58.200 0.222 0.000 0.940 140 S CB -0.473 62.813 63.200 0.145 0.000 0.799 140 S HN 0.491 nan 8.310 nan 0.000 0.508 141 N N 0.856 119.693 118.700 0.228 0.000 2.279 141 N HA 0.134 4.873 4.740 -0.002 0.000 0.226 141 N C 0.697 176.418 175.510 0.351 0.000 1.126 141 N CA -0.576 52.602 53.050 0.213 0.000 0.846 141 N CB -0.823 37.737 38.487 0.121 0.000 1.050 141 N HN 0.359 nan 8.380 nan 0.000 0.502 142 F N 2.010 122.103 119.950 0.238 0.000 2.120 142 F HA -0.162 4.364 4.527 -0.002 0.000 0.300 142 F C 1.309 177.173 175.800 0.106 0.000 1.095 142 F CA 1.609 59.736 58.000 0.212 0.000 1.249 142 F CB -0.164 39.005 39.000 0.282 0.000 0.995 142 F HN 0.029 nan 8.300 nan 0.000 0.480 143 D N 0.439 120.807 120.400 -0.053 0.000 2.221 143 D HA -0.198 4.441 4.640 -0.002 0.000 0.204 143 D C 1.752 177.957 176.300 -0.157 0.000 0.982 143 D CA 1.146 55.030 54.000 -0.193 0.000 0.857 143 D CB -0.388 40.398 40.800 -0.024 0.000 0.934 143 D HN 0.439 nan 8.370 nan 0.000 0.475 144 K N 0.980 121.377 120.400 -0.006 0.000 2.574 144 K HA -0.013 4.306 4.320 -0.002 0.000 0.193 144 K C 2.146 178.791 176.600 0.076 0.000 1.035 144 K CA 0.057 56.384 56.287 0.066 0.000 0.982 144 K CB -0.132 32.450 32.500 0.137 0.000 0.795 144 K HN 0.395 nan 8.250 nan 0.000 0.491 145 I N -2.862 117.618 120.570 -0.150 0.000 2.756 145 I HA -0.095 4.074 4.170 -0.002 0.000 0.262 145 I C 2.079 178.089 176.117 -0.178 0.000 1.225 145 I CA 0.834 61.967 61.300 -0.278 0.000 1.472 145 I CB -0.429 37.196 38.000 -0.626 0.000 1.094 145 I HN -0.088 nan 8.210 nan 0.000 0.454 146 A N 2.057 124.778 122.820 -0.165 0.000 2.070 146 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 146 A C 2.235 179.777 177.584 -0.070 0.000 1.159 146 A CA 1.557 53.522 52.037 -0.119 0.000 0.656 146 A CB -0.500 18.439 19.000 -0.102 0.000 0.800 146 A HN 0.539 nan 8.150 nan 0.000 0.453 147 K N -0.334 120.043 120.400 -0.038 0.000 2.418 147 K HA -0.001 4.318 4.320 -0.002 0.000 0.195 147 K C -0.021 176.572 176.600 -0.012 0.000 1.035 147 K CA 0.547 56.825 56.287 -0.016 0.000 1.003 147 K CB 0.205 32.708 32.500 0.004 0.000 0.793 147 K HN 0.309 nan 8.250 nan 0.000 0.494 148 D N 1.100 121.491 120.400 -0.015 0.000 2.443 148 D HA 0.077 4.716 4.640 -0.002 0.000 0.221 148 D C -1.786 174.485 176.300 -0.049 0.000 1.097 148 D CA -2.518 51.474 54.000 -0.014 0.000 0.865 148 D CB 1.409 42.221 40.800 0.020 0.000 1.034 148 D HN -0.090 nan 8.370 nan 0.000 0.511 149 P HA -0.088 nan 4.420 nan 0.000 0.226 149 P C 0.675 177.934 177.300 -0.068 0.000 1.153 149 P CA 0.553 63.620 63.100 -0.055 0.000 0.777 149 P CB 0.454 32.132 31.700 -0.037 0.000 0.794 150 K N -0.357 120.009 120.400 -0.056 0.000 2.525 150 K HA 0.116 4.435 4.320 -0.002 0.000 0.192 150 K C 0.817 177.356 176.600 -0.103 0.000 1.029 150 K CA 0.299 56.548 56.287 -0.062 0.000 1.029 150 K CB -0.127 32.354 32.500 -0.032 0.000 0.814 150 K HN 0.269 nan 8.250 nan 0.000 0.503 151 I N 1.748 122.244 120.570 -0.124 0.000 2.337 151 I HA 0.028 4.197 4.170 -0.002 0.000 0.285 151 I C 0.316 176.289 176.117 -0.241 0.000 1.041 151 I CA -0.302 60.893 61.300 -0.174 0.000 1.199 151 I CB 1.212 39.114 38.000 -0.162 0.000 1.370 151 I HN 0.022 nan 8.210 nan 0.000 0.470 152 D N 4.960 125.129 120.400 -0.385 0.000 2.213 152 D HA 0.134 4.773 4.640 -0.002 0.000 0.205 152 D C 0.724 176.783 176.300 -0.401 0.000 0.961 152 D CA 0.728 54.441 54.000 -0.479 0.000 0.853 152 D CB 0.770 40.982 40.800 -0.981 0.000 0.967 152 D HN 0.578 nan 8.370 nan 0.000 0.496 153 A N 0.111 122.652 122.820 -0.465 0.000 2.602 153 A HA 0.566 4.885 4.320 -0.002 0.000 0.290 153 A C -1.028 176.498 177.584 -0.096 0.000 1.114 153 A CA -0.654 51.235 52.037 -0.247 0.000 0.683 153 A CB 1.505 20.369 19.000 -0.227 0.000 1.281 153 A HN -0.036 nan 8.150 nan 0.000 0.416 154 V N -2.221 117.730 119.914 0.062 0.000 2.960 154 V HA 0.857 4.976 4.120 -0.002 0.000 0.315 154 V C -1.175 175.139 176.094 0.367 0.000 1.087 154 V CA -0.807 61.619 62.300 0.209 0.000 0.982 154 V CB 1.802 33.738 31.823 0.188 0.000 1.039 154 V HN 1.226 nan 8.190 nan 0.000 0.437 155 Y N 4.098 124.538 120.300 0.233 0.000 2.332 155 Y HA 0.647 5.196 4.550 -0.002 0.000 0.326 155 Y C -0.576 175.343 175.900 0.032 0.000 0.978 155 Y CA -2.362 55.839 58.100 0.169 0.000 1.205 155 Y CB 1.394 39.947 38.460 0.154 0.000 1.131 155 Y HN 0.618 nan 8.280 nan 0.000 0.462 156 I N 8.313 129.066 120.570 0.306 0.000 2.322 156 I HA 0.189 4.358 4.170 -0.002 0.000 0.292 156 I C 0.303 176.363 176.117 -0.096 0.000 1.060 156 I CA 0.015 61.317 61.300 0.003 0.000 1.309 156 I CB 0.251 38.189 38.000 -0.104 0.000 1.415 156 I HN 0.589 nan 8.210 nan 0.000 0.492 157 I N 7.332 127.802 120.570 -0.166 0.000 3.158 157 I HA 0.263 4.432 4.170 -0.002 0.000 0.344 157 I C 0.146 176.188 176.117 -0.125 0.000 1.459 157 I CA 0.005 61.217 61.300 -0.147 0.000 0.956 157 I CB 0.096 37.970 38.000 -0.210 0.000 1.793 157 I HN 0.343 nan 8.210 nan 0.000 0.522 158 L N 1.157 122.281 121.223 -0.165 0.000 2.376 158 L HA 0.607 4.946 4.340 -0.002 0.000 0.267 158 L C -2.249 174.455 176.870 -0.277 0.000 1.035 158 L CA -2.019 52.671 54.840 -0.250 0.000 0.800 158 L CB 0.543 42.381 42.059 -0.368 0.000 1.290 158 L HN -0.080 nan 8.230 nan 0.000 0.462 159 P HA 0.052 nan 4.420 nan 0.000 0.268 159 P C -0.209 176.616 177.300 -0.792 0.000 1.208 159 P CA -0.107 62.149 63.100 -1.407 0.000 0.777 159 P CB 0.389 31.233 31.700 -1.426 0.000 0.875 160 N N 0.709 118.943 118.700 -0.776 0.000 2.091 160 N HA -0.175 4.564 4.740 -0.002 0.000 0.193 160 N C 1.579 176.743 175.510 -0.576 0.000 1.021 160 N CA 2.023 54.577 53.050 -0.827 0.000 0.862 160 N CB -1.158 37.174 38.487 -0.258 0.000 1.018 160 N HN 0.483 nan 8.380 nan 0.000 0.429 161 S N 0.121 115.642 115.700 -0.298 0.000 2.500 161 S HA 0.006 4.475 4.470 -0.002 0.000 0.239 161 S C 1.660 176.190 174.600 -0.116 0.000 0.989 161 S CA 0.531 58.638 58.200 -0.155 0.000 0.951 161 S CB -0.363 62.786 63.200 -0.086 0.000 0.759 161 S HN 0.297 nan 8.310 nan 0.000 0.523 162 L N -0.073 121.065 121.223 -0.142 0.000 2.640 162 L HA 0.319 4.658 4.340 -0.002 0.000 0.230 162 L C 2.072 179.051 176.870 0.181 0.000 1.123 162 L CA -0.001 54.849 54.840 0.017 0.000 0.900 162 L CB -0.415 41.602 42.059 -0.071 0.000 1.146 162 L HN 0.379 nan 8.230 nan 0.000 0.484 163 H N 0.384 119.444 119.070 -0.016 0.000 2.321 163 H HA -0.133 4.422 4.556 -0.002 0.000 0.300 163 H C 2.375 177.748 175.328 0.076 0.000 1.087 163 H CA 0.943 57.003 56.048 0.021 0.000 1.319 163 H CB 0.318 30.085 29.762 0.009 0.000 1.379 163 H HN 0.429 nan 8.280 nan 0.000 0.501 164 A N 1.773 124.710 122.820 0.195 0.000 1.859 164 A HA -0.286 4.033 4.320 -0.002 0.000 0.217 164 A C 2.299 179.947 177.584 0.106 0.000 1.198 164 A CA 2.136 54.254 52.037 0.135 0.000 0.629 164 A CB -0.731 18.318 19.000 0.082 0.000 0.830 164 A HN 0.720 nan 8.150 nan 0.000 0.446 165 E N -1.528 118.704 120.200 0.053 0.000 2.085 165 E HA -0.212 4.137 4.350 -0.002 0.000 0.194 165 E C 1.765 178.282 176.600 -0.139 0.000 0.994 165 E CA 1.518 57.879 56.400 -0.065 0.000 0.801 165 E CB -0.510 29.089 29.700 -0.168 0.000 0.743 165 E HN 0.572 nan 8.360 nan 0.000 0.453 166 F N 1.313 121.225 119.950 -0.063 0.000 2.367 166 F HA 0.142 4.668 4.527 -0.002 0.000 0.298 166 F C 2.601 178.388 175.800 -0.021 0.000 1.094 166 F CA 0.836 58.754 58.000 -0.137 0.000 1.409 166 F CB -0.124 38.675 39.000 -0.335 0.000 1.064 166 F HN 0.152 nan 8.300 nan 0.000 0.528 167 A N 0.363 123.268 122.820 0.141 0.000 1.898 167 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 167 A C 2.210 179.815 177.584 0.035 0.000 1.181 167 A CA 1.431 53.480 52.037 0.021 0.000 0.620 167 A CB -0.946 18.121 19.000 0.112 0.000 0.819 167 A HN 0.364 nan 8.150 nan 0.000 0.442 168 I N -0.983 119.692 120.570 0.176 0.000 2.226 168 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 168 I C 2.743 178.964 176.117 0.173 0.000 1.100 168 I CA 1.320 62.765 61.300 0.241 0.000 1.374 168 I CB -0.297 37.788 38.000 0.142 0.000 1.057 168 I HN 0.277 nan 8.210 nan 0.000 0.413 169 R N 0.591 121.164 120.500 0.121 0.000 2.115 169 R HA -0.073 4.266 4.340 -0.002 0.000 0.230 169 R C 2.424 178.814 176.300 0.150 0.000 1.111 169 R CA 1.235 57.423 56.100 0.147 0.000 0.976 169 R CB -0.349 30.073 30.300 0.202 0.000 0.870 169 R HN 0.355 nan 8.270 nan 0.000 0.445 170 A N 0.622 123.548 122.820 0.177 0.000 1.898 170 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 170 A C 1.755 179.267 177.584 -0.120 0.000 1.181 170 A CA 1.137 53.166 52.037 -0.014 0.000 0.620 170 A CB -0.498 18.468 19.000 -0.057 0.000 0.819 170 A HN 0.169 nan 8.150 nan 0.000 0.442 171 F N 0.277 120.253 119.950 0.045 0.000 2.186 171 F HA -0.064 4.462 4.527 -0.002 0.000 0.299 171 F C 2.225 178.007 175.800 -0.030 0.000 1.090 171 F CA 1.556 59.554 58.000 -0.004 0.000 1.307 171 F CB -0.397 38.611 39.000 0.014 0.000 1.019 171 F HN 0.129 nan 8.300 nan 0.000 0.489 172 K N -0.197 120.300 120.400 0.162 0.000 2.209 172 K HA -0.050 4.269 4.320 -0.002 0.000 0.204 172 K C 1.872 178.475 176.600 0.006 0.000 1.048 172 K CA 1.026 57.355 56.287 0.069 0.000 0.940 172 K CB -0.328 32.202 32.500 0.050 0.000 0.729 172 K HN 0.192 nan 8.250 nan 0.000 0.451 173 A N 0.510 123.307 122.820 -0.039 0.000 2.259 173 A HA 0.204 4.523 4.320 -0.002 0.000 0.208 173 A C 1.081 178.606 177.584 -0.098 0.000 1.201 173 A CA 0.556 52.527 52.037 -0.111 0.000 0.824 173 A CB -0.431 18.425 19.000 -0.240 0.000 0.838 173 A HN 0.364 nan 8.150 nan 0.000 0.485 174 G N -0.018 108.755 108.800 -0.044 0.000 2.273 174 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.280 174 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.280 174 G C -0.099 174.731 174.900 -0.117 0.000 1.047 174 G CA 0.605 45.672 45.100 -0.056 0.000 0.869 174 G HN 0.430 nan 8.290 nan 0.000 0.502 175 K N -0.432 119.895 120.400 -0.122 0.000 2.328 175 K HA 0.545 4.864 4.320 -0.002 0.000 0.246 175 K C 0.143 176.642 176.600 -0.169 0.000 0.955 175 K CA -1.002 55.174 56.287 -0.185 0.000 0.817 175 K CB 1.205 33.595 32.500 -0.183 0.000 1.208 175 K HN 0.407 nan 8.250 nan 0.000 0.432 176 H N -0.656 118.407 119.070 -0.011 0.000 2.607 176 H HA 0.326 4.881 4.556 -0.002 0.000 0.367 176 H C -0.305 174.999 175.328 -0.040 0.000 1.181 176 H CA -0.184 55.919 56.048 0.091 0.000 1.402 176 H CB 0.914 30.771 29.762 0.159 0.000 1.474 176 H HN 0.027 nan 8.280 nan 0.000 0.596 177 V N 2.672 122.664 119.914 0.129 0.000 2.525 177 V HA 0.164 4.283 4.120 -0.002 0.000 0.299 177 V C -0.592 175.560 176.094 0.097 0.000 1.034 177 V CA -0.752 61.536 62.300 -0.020 0.000 0.863 177 V CB 1.533 33.126 31.823 -0.384 0.000 0.999 177 V HN 0.618 nan 8.190 nan 0.000 0.423 178 M N 5.647 125.293 119.600 0.078 0.000 2.180 178 M HA 0.662 5.141 4.480 -0.002 0.000 0.350 178 M C -0.911 175.367 176.300 -0.036 0.000 1.125 178 M CA 0.191 55.461 55.300 -0.050 0.000 1.031 178 M CB 1.019 33.459 32.600 -0.266 0.000 1.623 178 M HN 0.785 nan 8.290 nan 0.000 0.451 179 C N 5.297 124.580 119.300 -0.028 0.000 2.441 179 C HA 0.604 5.063 4.460 -0.002 0.000 0.318 179 C C -0.110 174.853 174.990 -0.046 0.000 1.222 179 C CA -0.627 58.375 59.018 -0.026 0.000 1.474 179 C CB 1.247 28.971 27.740 -0.027 0.000 2.125 179 C HN 0.909 nan 8.230 nan 0.000 0.479 180 E N 2.646 122.807 120.200 -0.066 0.000 2.409 180 E HA 0.227 4.576 4.350 -0.002 0.000 0.257 180 E C -0.233 176.341 176.600 -0.044 0.000 1.150 180 E CA 0.212 56.610 56.400 -0.004 0.000 0.942 180 E CB 0.759 30.489 29.700 0.050 0.000 0.979 180 E HN 0.725 nan 8.360 nan 0.000 0.447 181 K N 1.186 121.535 120.400 -0.085 0.000 2.098 181 K HA 0.454 4.773 4.320 -0.002 0.000 0.261 181 K C -2.433 174.208 176.600 0.069 0.000 0.987 181 K CA -1.973 54.237 56.287 -0.129 0.000 0.916 181 K CB -0.383 31.841 32.500 -0.461 0.000 1.039 181 K HN 0.106 nan 8.250 nan 0.000 0.455 182 P HA -0.003 nan 4.420 nan 0.000 0.275 182 P C 0.459 177.826 177.300 0.112 0.000 1.228 182 P CA -0.441 62.676 63.100 0.029 0.000 0.786 182 P CB 0.930 32.645 31.700 0.025 0.000 0.927 183 M N 1.836 121.489 119.600 0.087 0.000 2.088 183 M HA -0.175 4.304 4.480 -0.002 0.000 0.256 183 M C 0.518 176.938 176.300 0.201 0.000 1.071 183 M CA 2.450 57.843 55.300 0.154 0.000 1.097 183 M CB -0.240 32.426 32.600 0.110 0.000 1.315 183 M HN 0.590 nan 8.290 nan 0.000 0.406 184 A N -1.892 120.974 122.820 0.077 0.000 2.515 184 A HA 0.457 4.776 4.320 -0.002 0.000 0.299 184 A C 0.285 177.857 177.584 -0.019 0.000 1.179 184 A CA -0.011 52.032 52.037 0.010 0.000 0.656 184 A CB 0.191 19.219 19.000 0.046 0.000 1.306 184 A HN 0.356 nan 8.150 nan 0.000 0.459 185 T N -1.506 113.033 114.554 -0.025 0.000 3.134 185 T HA 0.500 4.849 4.350 -0.002 0.000 0.260 185 T C 0.281 174.988 174.700 0.011 0.000 1.027 185 T CA 0.688 62.787 62.100 -0.002 0.000 0.913 185 T CB -0.942 67.921 68.868 -0.008 0.000 1.046 185 T HN 1.967 nan 8.240 nan 0.000 0.553 186 S N -0.844 114.859 115.700 0.004 0.000 2.537 186 S HA 0.500 4.969 4.470 -0.002 0.000 0.271 186 S C 0.579 175.171 174.600 -0.014 0.000 1.148 186 S CA -0.615 57.584 58.200 -0.002 0.000 0.868 186 S CB 1.484 64.683 63.200 -0.003 0.000 1.115 186 S HN -0.120 nan 8.310 nan 0.000 0.461 187 V N 2.165 122.058 119.914 -0.035 0.000 2.295 187 V HA -0.127 3.992 4.120 -0.002 0.000 0.246 187 V C 3.086 179.152 176.094 -0.046 0.000 1.049 187 V CA 2.631 64.894 62.300 -0.062 0.000 1.024 187 V CB -1.587 30.169 31.823 -0.112 0.000 0.648 187 V HN 1.075 nan 8.190 nan 0.000 0.447 188 A N 0.050 122.847 122.820 -0.037 0.000 1.917 188 A HA -0.323 3.996 4.320 -0.002 0.000 0.219 188 A C 1.969 179.548 177.584 -0.008 0.000 1.182 188 A CA 2.407 54.429 52.037 -0.026 0.000 0.633 188 A CB -0.758 18.230 19.000 -0.020 0.000 0.819 188 A HN 0.552 nan 8.150 nan 0.000 0.448 189 D N -0.848 119.553 120.400 0.001 0.000 2.178 189 D HA -0.094 4.545 4.640 -0.002 0.000 0.202 189 D C 1.959 178.281 176.300 0.037 0.000 0.974 189 D CA 1.145 55.157 54.000 0.020 0.000 0.841 189 D CB -0.585 40.228 40.800 0.022 0.000 0.953 189 D HN 0.471 nan 8.370 nan 0.000 0.478 190 C N 0.211 119.527 119.300 0.027 0.000 2.429 190 C HA -0.109 4.350 4.460 -0.002 0.000 0.277 190 C C 2.643 177.655 174.990 0.037 0.000 1.262 190 C CA 0.473 59.517 59.018 0.042 0.000 1.733 190 C CB -0.720 27.033 27.740 0.022 0.000 2.010 190 C HN 0.313 nan 8.230 nan 0.000 0.483 191 Q N 0.931 120.737 119.800 0.010 0.000 2.119 191 Q HA -0.089 4.250 4.340 -0.002 0.000 0.201 191 Q C 2.239 178.245 176.000 0.011 0.000 0.972 191 Q CA 1.593 57.398 55.803 0.003 0.000 0.847 191 Q CB -0.341 28.387 28.738 -0.017 0.000 0.903 191 Q HN 0.563 nan 8.270 nan 0.000 0.433 192 R N -0.949 119.563 120.500 0.020 0.000 2.115 192 R HA -0.037 4.302 4.340 -0.002 0.000 0.230 192 R C 2.290 178.621 176.300 0.052 0.000 1.111 192 R CA 1.618 57.734 56.100 0.027 0.000 0.976 192 R CB -0.198 30.119 30.300 0.030 0.000 0.870 192 R HN 0.358 nan 8.270 nan 0.000 0.445 193 M N -0.063 119.589 119.600 0.086 0.000 2.132 193 M HA -0.114 4.365 4.480 -0.002 0.000 0.263 193 M C 2.149 178.494 176.300 0.076 0.000 1.065 193 M CA 1.598 56.995 55.300 0.163 0.000 1.122 193 M CB -0.159 32.562 32.600 0.202 0.000 1.365 193 M HN 0.091 nan 8.290 nan 0.000 0.411 194 I N 0.351 120.943 120.570 0.035 0.000 2.226 194 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 194 I C 1.760 177.820 176.117 -0.095 0.000 1.100 194 I CA 1.149 62.436 61.300 -0.022 0.000 1.374 194 I CB -0.592 37.416 38.000 0.013 0.000 1.057 194 I HN 0.271 nan 8.210 nan 0.000 0.413 195 D N 1.092 121.454 120.400 -0.063 0.000 2.144 195 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 195 D C 2.211 178.433 176.300 -0.129 0.000 0.984 195 D CA 1.502 55.457 54.000 -0.075 0.000 0.834 195 D CB -0.141 40.636 40.800 -0.038 0.000 0.955 195 D HN 0.354 nan 8.370 nan 0.000 0.465 196 A N 0.772 123.505 122.820 -0.144 0.000 1.968 196 A HA 0.106 4.425 4.320 -0.002 0.000 0.217 196 A C 2.262 179.471 177.584 -0.627 0.000 1.169 196 A CA 1.650 53.572 52.037 -0.193 0.000 0.638 196 A CB -0.449 18.578 19.000 0.046 0.000 0.812 196 A HN 0.215 nan 8.150 nan 0.000 0.446 197 A N 0.324 122.547 122.820 -0.995 0.000 1.855 197 A HA -0.146 4.173 4.320 -0.002 0.000 0.215 197 A C 2.103 179.352 177.584 -0.559 0.000 1.191 197 A CA 1.749 52.951 52.037 -1.391 0.000 0.613 197 A CB -0.457 18.050 19.000 -0.822 0.000 0.829 197 A HN 0.503 nan 8.150 nan 0.000 0.442 198 K N -0.249 119.961 120.400 -0.317 0.000 2.057 198 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 198 K C 2.250 178.767 176.600 -0.138 0.000 1.049 198 K CA 1.142 57.330 56.287 -0.165 0.000 0.931 198 K CB -0.340 32.097 32.500 -0.106 0.000 0.714 198 K HN 0.440 nan 8.250 nan 0.000 0.440 199 A N 1.290 124.020 122.820 -0.150 0.000 1.972 199 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 199 A C 2.210 179.745 177.584 -0.081 0.000 1.169 199 A CA 1.810 53.791 52.037 -0.094 0.000 0.635 199 A CB -0.420 18.535 19.000 -0.074 0.000 0.810 199 A HN 0.335 nan 8.150 nan 0.000 0.446 200 A N -1.487 121.263 122.820 -0.117 0.000 2.238 200 A HA 0.278 4.597 4.320 -0.002 0.000 0.210 200 A C 0.915 178.466 177.584 -0.055 0.000 1.179 200 A CA 0.798 52.801 52.037 -0.057 0.000 0.827 200 A CB -0.442 18.568 19.000 0.017 0.000 0.856 200 A HN 0.749 nan 8.150 nan 0.000 0.488 201 N N -0.859 117.794 118.700 -0.078 0.000 2.740 201 N HA -0.135 4.604 4.740 -0.002 0.000 0.248 201 N C -0.807 174.699 175.510 -0.007 0.000 1.062 201 N CA 0.957 53.985 53.050 -0.038 0.000 0.704 201 N CB -0.885 37.591 38.487 -0.019 0.000 0.968 201 N HN 0.387 nan 8.380 nan 0.000 0.547 202 K N 0.430 120.825 120.400 -0.008 0.000 2.400 202 K HA 0.434 4.753 4.320 -0.002 0.000 0.246 202 K C 0.058 176.818 176.600 0.268 0.000 0.995 202 K CA -0.672 55.667 56.287 0.087 0.000 0.840 202 K CB 1.176 33.712 32.500 0.058 0.000 1.293 202 K HN 0.137 nan 8.250 nan 0.000 0.445 203 K N 0.984 121.734 120.400 0.584 0.000 2.144 203 K HA 0.397 4.716 4.320 -0.002 0.000 0.270 203 K C -0.303 176.565 176.600 0.447 0.000 1.005 203 K CA -0.542 55.980 56.287 0.391 0.000 0.932 203 K CB 0.854 33.510 32.500 0.260 0.000 1.021 203 K HN 0.307 nan 8.250 nan 0.000 0.462 204 L N 4.136 125.554 121.223 0.325 0.000 2.343 204 L HA 0.444 4.783 4.340 -0.002 0.000 0.278 204 L C -1.288 175.726 176.870 0.241 0.000 0.996 204 L CA -0.519 54.542 54.840 0.367 0.000 0.831 204 L CB 1.287 43.548 42.059 0.336 0.000 1.232 204 L HN 0.708 nan 8.230 nan 0.000 0.413 205 M N 5.133 124.853 119.600 0.200 0.000 2.395 205 M HA 0.516 4.995 4.480 -0.002 0.000 0.307 205 M C -1.392 174.974 176.300 0.109 0.000 1.091 205 M CA -0.738 54.660 55.300 0.164 0.000 0.919 205 M CB 2.047 34.727 32.600 0.134 0.000 1.662 205 M HN 0.337 nan 8.290 nan 0.000 0.440 206 I N 3.002 123.654 120.570 0.137 0.000 2.428 206 I HA 0.311 4.480 4.170 -0.002 0.000 0.296 206 I C 1.121 177.208 176.117 -0.049 0.000 0.985 206 I CA -0.582 60.730 61.300 0.020 0.000 1.260 206 I CB 1.047 39.063 38.000 0.026 0.000 1.389 206 I HN 0.913 nan 8.210 nan 0.000 0.484 207 G N 5.967 114.686 108.800 -0.134 0.000 2.909 207 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.269 207 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.269 207 G C -0.361 174.480 174.900 -0.098 0.000 0.726 207 G CA -0.012 45.064 45.100 -0.040 0.000 2.082 207 G HN 0.451 nan 8.290 nan 0.000 0.588 208 Y N 1.089 121.412 120.300 0.038 0.000 2.821 208 Y HA 0.156 4.705 4.550 -0.002 0.000 0.331 208 Y C 2.091 178.004 175.900 0.021 0.000 1.251 208 Y CA -1.166 56.856 58.100 -0.130 0.000 1.494 208 Y CB 0.342 38.406 38.460 -0.659 0.000 1.493 208 Y HN 0.587 nan 8.280 nan 0.000 0.496 209 R N -1.368 119.297 120.500 0.276 0.000 2.139 209 R HA -0.178 4.161 4.340 -0.002 0.000 0.243 209 R C 1.289 177.699 176.300 0.184 0.000 1.145 209 R CA 1.880 58.129 56.100 0.248 0.000 0.976 209 R CB -1.208 29.170 30.300 0.130 0.000 0.866 209 R HN 0.488 nan 8.270 nan 0.000 0.449 210 C N 0.891 120.307 119.300 0.193 0.000 2.466 210 C HA 0.013 4.472 4.460 -0.002 0.000 0.283 210 C C 1.649 176.632 174.990 -0.011 0.000 1.472 210 C CA 0.342 59.450 59.018 0.150 0.000 1.765 210 C CB -1.601 26.360 27.740 0.368 0.000 1.724 210 C HN 0.551 nan 8.230 nan 0.000 0.560 211 H N -2.502 116.388 119.070 -0.299 0.000 2.539 211 H HA 0.030 4.585 4.556 -0.002 0.000 0.267 211 H C 0.304 174.920 175.328 -1.187 0.000 0.982 211 H CA 0.625 56.188 56.048 -0.809 0.000 1.146 211 H CB 0.252 29.473 29.762 -0.902 0.000 1.382 211 H HN 0.591 nan 8.280 nan 0.000 0.577 212 Y N -0.556 119.726 120.300 -0.030 0.000 2.768 212 Y HA 0.132 4.681 4.550 -0.002 0.000 0.249 212 Y C -0.408 175.448 175.900 -0.073 0.000 1.146 212 Y CA -0.839 57.218 58.100 -0.072 0.000 1.171 212 Y CB 0.452 38.861 38.460 -0.085 0.000 1.249 212 Y HN 0.029 nan 8.280 nan 0.000 0.567 213 D N 1.182 121.580 120.400 -0.004 0.000 2.274 213 D HA 0.260 4.899 4.640 -0.002 0.000 0.239 213 D C -1.908 174.383 176.300 -0.015 0.000 1.104 213 D CA -2.175 51.813 54.000 -0.019 0.000 0.840 213 D CB 1.805 42.588 40.800 -0.027 0.000 1.100 213 D HN -0.123 nan 8.370 nan 0.000 0.477 214 P HA -0.213 nan 4.420 nan 0.000 0.216 214 P C 1.376 178.681 177.300 0.007 0.000 1.154 214 P CA 1.276 64.380 63.100 0.007 0.000 0.865 214 P CB 0.092 31.803 31.700 0.018 0.000 0.789 215 M N -1.615 117.992 119.600 0.012 0.000 2.254 215 M HA -0.070 4.409 4.480 -0.002 0.000 0.265 215 M C 1.726 178.046 176.300 0.034 0.000 1.066 215 M CA 1.331 56.642 55.300 0.020 0.000 1.123 215 M CB -1.625 30.985 32.600 0.016 0.000 1.388 215 M HN 0.041 nan 8.290 nan 0.000 0.425 216 N N -0.040 118.683 118.700 0.038 0.000 2.171 216 N HA -0.083 4.656 4.740 -0.002 0.000 0.184 216 N C 1.637 177.163 175.510 0.028 0.000 1.021 216 N CA 0.828 53.926 53.050 0.082 0.000 0.854 216 N CB 0.069 38.610 38.487 0.089 0.000 0.994 216 N HN 0.239 nan 8.380 nan 0.000 0.426 217 R N 1.111 121.591 120.500 -0.033 0.000 2.148 217 R HA 0.063 4.402 4.340 -0.002 0.000 0.227 217 R C 1.911 178.205 176.300 -0.011 0.000 1.103 217 R CA 0.481 56.548 56.100 -0.054 0.000 0.983 217 R CB -0.817 29.441 30.300 -0.070 0.000 0.874 217 R HN 0.206 nan 8.270 nan 0.000 0.451 218 A N 0.931 123.755 122.820 0.007 0.000 1.968 218 A HA 0.091 4.410 4.320 -0.002 0.000 0.217 218 A C 2.303 179.902 177.584 0.025 0.000 1.169 218 A CA 1.336 53.382 52.037 0.014 0.000 0.638 218 A CB -0.345 18.664 19.000 0.017 0.000 0.812 218 A HN 0.286 nan 8.150 nan 0.000 0.446 219 A N -0.577 122.270 122.820 0.045 0.000 1.929 219 A HA 0.066 4.385 4.320 -0.002 0.000 0.216 219 A C 2.168 179.786 177.584 0.057 0.000 1.176 219 A CA 1.568 53.641 52.037 0.060 0.000 0.628 219 A CB -0.742 18.318 19.000 0.100 0.000 0.816 219 A HN 0.318 nan 8.150 nan 0.000 0.444 220 V N 0.214 120.167 119.914 0.066 0.000 2.358 220 V HA -0.241 3.878 4.120 -0.002 0.000 0.246 220 V C 2.535 178.641 176.094 0.021 0.000 1.047 220 V CA 2.342 64.675 62.300 0.055 0.000 1.035 220 V CB -0.534 31.316 31.823 0.044 0.000 0.658 220 V HN 0.684 nan 8.190 nan 0.000 0.452 221 K N 0.385 120.792 120.400 0.011 0.000 2.057 221 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 221 K C 2.106 178.708 176.600 0.003 0.000 1.050 221 K CA 1.726 58.015 56.287 0.004 0.000 0.935 221 K CB -0.169 32.331 32.500 0.001 0.000 0.715 221 K HN 0.536 nan 8.250 nan 0.000 0.439 222 L N -0.842 120.384 121.223 0.006 0.000 2.217 222 L HA 0.002 4.341 4.340 -0.002 0.000 0.211 222 L C 1.904 178.772 176.870 -0.004 0.000 1.107 222 L CA 1.340 56.181 54.840 0.001 0.000 0.783 222 L CB -0.432 41.630 42.059 0.004 0.000 0.919 222 L HN 0.065 nan 8.230 nan 0.000 0.442 223 I N -0.374 120.194 120.570 -0.004 0.000 2.202 223 I HA -0.137 4.032 4.170 -0.002 0.000 0.242 223 I C 2.536 178.642 176.117 -0.020 0.000 1.091 223 I CA 0.775 62.065 61.300 -0.017 0.000 1.368 223 I CB -0.337 37.648 38.000 -0.024 0.000 1.058 223 I HN 0.254 nan 8.210 nan 0.000 0.410 224 R N 1.084 121.577 120.500 -0.012 0.000 2.189 224 R HA -0.106 4.233 4.340 -0.002 0.000 0.223 224 R C 1.374 177.668 176.300 -0.010 0.000 1.092 224 R CA 0.846 56.940 56.100 -0.010 0.000 0.989 224 R CB -0.615 29.685 30.300 -0.001 0.000 0.876 224 R HN 0.518 nan 8.270 nan 0.000 0.457 225 E N 0.588 120.782 120.200 -0.009 0.000 2.445 225 E HA 0.010 4.359 4.350 -0.002 0.000 0.189 225 E C -0.091 176.502 176.600 -0.012 0.000 1.069 225 E CA -0.250 56.145 56.400 -0.009 0.000 0.871 225 E CB -0.291 29.405 29.700 -0.007 0.000 0.991 225 E HN 0.296 nan 8.360 nan 0.000 0.481 226 N N 1.157 119.848 118.700 -0.016 0.000 2.725 226 N HA -0.285 4.454 4.740 -0.002 0.000 0.249 226 N C 0.627 176.126 175.510 -0.019 0.000 1.103 226 N CA 0.065 53.103 53.050 -0.019 0.000 0.707 226 N CB -0.392 38.085 38.487 -0.017 0.000 1.043 226 N HN 0.317 nan 8.380 nan 0.000 0.553 227 Q N -0.242 119.548 119.800 -0.017 0.000 2.436 227 Q HA -0.001 4.338 4.340 -0.002 0.000 0.209 227 Q C 1.705 177.693 176.000 -0.019 0.000 0.965 227 Q CA 0.755 56.547 55.803 -0.018 0.000 0.910 227 Q CB 0.241 28.971 28.738 -0.014 0.000 0.980 227 Q HN 0.631 nan 8.270 nan 0.000 0.491 228 L N -1.317 119.894 121.223 -0.021 0.000 2.638 228 L HA 0.270 4.609 4.340 -0.002 0.000 0.232 228 L C 1.038 177.893 176.870 -0.025 0.000 1.099 228 L CA 0.202 55.029 54.840 -0.023 0.000 0.883 228 L CB 0.182 42.225 42.059 -0.027 0.000 1.136 228 L HN 0.244 nan 8.230 nan 0.000 0.492 229 G N 1.269 110.054 108.800 -0.025 0.000 2.527 229 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.227 229 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.227 229 G C -0.279 174.603 174.900 -0.031 0.000 1.291 229 G CA -0.400 44.685 45.100 -0.025 0.000 0.904 229 G HN 0.139 nan 8.290 nan 0.000 0.577 230 K N 0.246 120.629 120.400 -0.029 0.000 2.383 230 K HA 0.383 4.702 4.320 -0.002 0.000 0.286 230 K C 0.172 176.747 176.600 -0.042 0.000 1.051 230 K CA -0.713 55.554 56.287 -0.034 0.000 0.974 230 K CB 0.011 32.496 32.500 -0.026 0.000 0.968 230 K HN 0.335 nan 8.250 nan 0.000 0.475 231 L N 4.135 125.322 121.223 -0.060 0.000 2.462 231 L HA 0.116 4.455 4.340 -0.002 0.000 0.272 231 L C 1.298 178.126 176.870 -0.070 0.000 1.166 231 L CA 0.807 55.599 54.840 -0.080 0.000 0.880 231 L CB 0.964 42.949 42.059 -0.124 0.000 1.142 231 L HN 0.971 nan 8.230 nan 0.000 0.473 232 G N 2.752 111.516 108.800 -0.058 0.000 2.659 232 G HA2 0.221 4.180 3.960 -0.002 0.000 0.197 232 G HA3 0.221 4.180 3.960 -0.002 0.000 0.197 232 G C -0.031 174.851 174.900 -0.029 0.000 1.099 232 G CA 0.077 45.154 45.100 -0.038 0.000 0.759 232 G HN 0.418 nan 8.290 nan 0.000 0.715 233 M N 1.661 121.240 119.600 -0.036 0.000 2.271 233 M HA 0.669 5.148 4.480 -0.002 0.000 0.285 233 M C -1.863 174.407 176.300 -0.048 0.000 1.059 233 M CA -0.676 54.616 55.300 -0.013 0.000 0.940 233 M CB 2.368 34.982 32.600 0.024 0.000 1.636 233 M HN -0.166 nan 8.290 nan 0.000 0.460 234 V N 3.767 123.637 119.914 -0.074 0.000 2.495 234 V HA 0.765 4.884 4.120 -0.002 0.000 0.298 234 V C -0.485 175.485 176.094 -0.206 0.000 1.031 234 V CA -0.491 61.723 62.300 -0.143 0.000 0.871 234 V CB 2.206 33.900 31.823 -0.214 0.000 0.988 234 V HN 0.883 nan 8.190 nan 0.000 0.432 235 T N 2.992 117.397 114.554 -0.248 0.000 2.824 235 T HA 0.679 5.028 4.350 -0.002 0.000 0.282 235 T C -0.143 174.404 174.700 -0.256 0.000 0.993 235 T CA -0.559 61.279 62.100 -0.435 0.000 0.967 235 T CB 1.630 70.256 68.868 -0.402 0.000 0.960 235 T HN 0.908 nan 8.240 nan 0.000 0.441 236 T N 0.012 114.391 114.554 -0.293 0.000 2.906 236 T HA 0.765 5.114 4.350 -0.002 0.000 0.295 236 T C -1.758 172.904 174.700 -0.063 0.000 1.061 236 T CA -0.834 61.228 62.100 -0.063 0.000 1.000 236 T CB 2.182 70.955 68.868 -0.158 0.000 1.103 236 T HN 0.385 nan 8.240 nan 0.000 0.486 237 D N 1.803 122.272 120.400 0.116 0.000 2.966 237 D HA 0.367 5.006 4.640 -0.002 0.000 0.222 237 D C -1.215 175.163 176.300 0.130 0.000 1.292 237 D CA -0.540 53.493 54.000 0.055 0.000 0.907 237 D CB 1.990 42.791 40.800 0.003 0.000 1.621 237 D HN 0.573 nan 8.370 nan 0.000 0.557 238 N N 1.038 119.820 118.700 0.137 0.000 2.533 238 N HA 0.347 5.086 4.740 -0.002 0.000 0.289 238 N C -1.313 174.257 175.510 0.099 0.000 1.103 238 N CA -0.386 52.745 53.050 0.135 0.000 0.877 238 N CB 2.041 40.677 38.487 0.248 0.000 1.419 238 N HN 0.161 nan 8.380 nan 0.000 0.517 239 S N 0.845 116.582 115.700 0.061 0.000 2.595 239 S HA 0.620 5.089 4.470 -0.002 0.000 0.281 239 S C -1.263 173.381 174.600 0.073 0.000 1.117 239 S CA -0.755 57.487 58.200 0.071 0.000 0.873 239 S CB 2.840 66.072 63.200 0.053 0.000 1.108 239 S HN 0.612 nan 8.310 nan 0.000 0.477 240 D N 0.186 120.658 120.400 0.121 0.000 2.812 240 D HA 0.268 4.907 4.640 -0.002 0.000 0.210 240 D C -1.425 174.958 176.300 0.138 0.000 1.260 240 D CA -0.407 53.656 54.000 0.105 0.000 0.817 240 D CB 1.308 42.165 40.800 0.096 0.000 1.694 240 D HN 0.285 nan 8.370 nan 0.000 0.530 241 V N 3.752 123.717 119.914 0.086 0.000 2.450 241 V HA 0.144 4.263 4.120 -0.002 0.000 0.281 241 V C 0.773 176.888 176.094 0.035 0.000 1.019 241 V CA -0.014 62.336 62.300 0.083 0.000 1.062 241 V CB 0.463 32.318 31.823 0.054 0.000 0.979 241 V HN 0.682 nan 8.190 nan 0.000 0.477 242 M N 5.648 125.268 119.600 0.033 0.000 2.217 242 M HA 0.241 4.720 4.480 -0.002 0.000 0.352 242 M C -0.366 175.864 176.300 -0.116 0.000 1.376 242 M CA 0.145 55.368 55.300 -0.128 0.000 1.107 242 M CB 0.313 32.791 32.600 -0.203 0.000 1.723 242 M HN 0.637 nan 8.290 nan 0.000 0.461 243 D N 4.151 124.467 120.400 -0.140 0.000 2.454 243 D HA 0.151 4.790 4.640 -0.002 0.000 0.247 243 D C 0.559 176.777 176.300 -0.138 0.000 1.129 243 D CA -0.177 53.756 54.000 -0.112 0.000 0.877 243 D CB 0.975 41.733 40.800 -0.070 0.000 1.082 243 D HN 0.751 nan 8.370 nan 0.000 0.537 244 Q N 2.764 122.472 119.800 -0.152 0.000 2.439 244 Q HA -0.133 4.206 4.340 -0.002 0.000 0.211 244 Q C 0.039 175.979 176.000 -0.100 0.000 0.978 244 Q CA 0.841 56.555 55.803 -0.149 0.000 0.897 244 Q CB -0.028 28.615 28.738 -0.159 0.000 0.956 244 Q HN 0.340 nan 8.270 nan 0.000 0.483 245 N N 1.234 119.887 118.700 -0.078 0.000 2.422 245 N HA -0.033 4.706 4.740 -0.002 0.000 0.181 245 N C -0.270 175.217 175.510 -0.039 0.000 1.080 245 N CA 0.347 53.366 53.050 -0.051 0.000 0.893 245 N CB 0.084 38.548 38.487 -0.039 0.000 0.973 245 N HN 0.302 nan 8.380 nan 0.000 0.456 246 D N 1.282 121.652 120.400 -0.051 0.000 2.317 246 D HA 0.120 4.759 4.640 -0.002 0.000 0.252 246 D C -1.639 174.642 176.300 -0.030 0.000 1.174 246 D CA -2.040 51.940 54.000 -0.033 0.000 0.866 246 D CB 1.809 42.582 40.800 -0.044 0.000 1.127 246 D HN -0.046 nan 8.370 nan 0.000 0.467 247 P HA -0.153 nan 4.420 nan 0.000 0.216 247 P C 0.916 178.255 177.300 0.065 0.000 1.150 247 P CA 1.624 64.745 63.100 0.036 0.000 0.843 247 P CB 0.206 31.939 31.700 0.055 0.000 0.787 248 A N -0.503 122.352 122.820 0.058 0.000 1.972 248 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 248 A C 2.087 179.550 177.584 -0.203 0.000 1.169 248 A CA 1.376 53.467 52.037 0.090 0.000 0.635 248 A CB -0.976 18.088 19.000 0.106 0.000 0.810 248 A HN 0.131 nan 8.150 nan 0.000 0.446 249 Q N -0.321 119.340 119.800 -0.232 0.000 2.432 249 Q HA -0.060 4.279 4.340 -0.002 0.000 0.205 249 Q C 1.849 177.624 176.000 -0.376 0.000 0.945 249 Q CA 0.873 56.442 55.803 -0.390 0.000 0.924 249 Q CB -0.307 28.256 28.738 -0.292 0.000 1.016 249 Q HN 0.818 nan 8.270 nan 0.000 0.503 250 Q N 0.074 119.750 119.800 -0.206 0.000 2.050 250 Q HA -0.137 4.202 4.340 -0.002 0.000 0.202 250 Q C 1.962 177.932 176.000 -0.050 0.000 0.980 250 Q CA 1.557 57.300 55.803 -0.101 0.000 0.840 250 Q CB -0.257 28.478 28.738 -0.005 0.000 0.898 250 Q HN 0.639 nan 8.270 nan 0.000 0.424 251 W N 0.469 121.756 121.300 -0.022 0.000 2.519 251 W HA 0.008 4.667 4.660 -0.001 0.000 0.266 251 W C 1.014 177.530 176.519 -0.005 0.000 1.253 251 W CA 0.221 57.557 57.345 -0.015 0.000 1.274 251 W CB -0.435 29.016 29.460 -0.014 0.000 1.114 251 W HN 0.039 nan 8.180 nan 0.000 0.596 252 R N 1.025 121.091 120.500 -0.723 0.000 2.237 252 R HA -0.011 4.328 4.340 -0.002 0.000 0.219 252 R C 2.084 178.269 176.300 -0.190 0.000 1.080 252 R CA 1.044 56.765 56.100 -0.632 0.000 0.995 252 R CB -0.275 29.533 30.300 -0.821 0.000 0.875 252 R HN 0.300 nan 8.270 nan 0.000 0.462 253 L N 0.202 121.337 121.223 -0.146 0.000 2.592 253 L HA 0.108 4.447 4.340 -0.002 0.000 0.227 253 L C 0.396 177.271 176.870 0.008 0.000 1.127 253 L CA 0.051 54.857 54.840 -0.057 0.000 0.884 253 L CB 0.087 42.077 42.059 -0.115 0.000 1.065 253 L HN -0.078 nan 8.230 nan 0.000 0.457 254 R N 0.663 121.190 120.500 0.045 0.000 2.198 254 R HA 0.171 4.510 4.340 -0.002 0.000 0.339 254 R C 0.810 177.162 176.300 0.087 0.000 1.020 254 R CA -0.292 55.849 56.100 0.068 0.000 0.864 254 R CB 1.412 31.769 30.300 0.095 0.000 1.105 254 R HN -0.013 nan 8.270 nan 0.000 0.463 255 R N 2.377 122.910 120.500 0.054 0.000 2.096 255 R HA -0.225 4.114 4.340 -0.002 0.000 0.240 255 R C 1.696 178.027 176.300 0.051 0.000 1.139 255 R CA 2.258 58.383 56.100 0.041 0.000 0.952 255 R CB -0.085 30.219 30.300 0.005 0.000 0.854 255 R HN 0.719 nan 8.270 nan 0.000 0.436 256 E N -0.526 119.701 120.200 0.044 0.000 2.160 256 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 256 E C 1.669 178.297 176.600 0.047 0.000 0.991 256 E CA 1.444 57.866 56.400 0.035 0.000 0.810 256 E CB -0.016 29.699 29.700 0.025 0.000 0.742 256 E HN 0.415 nan 8.360 nan 0.000 0.466 257 L N -0.620 120.660 121.223 0.095 0.000 2.253 257 L HA 0.125 4.464 4.340 -0.002 0.000 0.205 257 L C 2.349 179.346 176.870 0.211 0.000 1.078 257 L CA 0.774 55.684 54.840 0.117 0.000 0.805 257 L CB -0.016 42.158 42.059 0.192 0.000 0.963 257 L HN 0.123 nan 8.230 nan 0.000 0.459 258 A N -0.782 122.228 122.820 0.316 0.000 2.021 258 A HA 0.243 4.562 4.320 -0.002 0.000 0.216 258 A C 1.904 179.609 177.584 0.202 0.000 1.163 258 A CA 0.978 53.244 52.037 0.382 0.000 0.676 258 A CB -0.422 18.739 19.000 0.268 0.000 0.818 258 A HN 0.475 nan 8.150 nan 0.000 0.453 259 G N -2.648 106.225 108.800 0.123 0.000 2.179 259 G HA2 0.215 4.174 3.960 -0.002 0.000 0.260 259 G HA3 0.215 4.174 3.960 -0.002 0.000 0.260 259 G C 1.025 175.989 174.900 0.107 0.000 0.977 259 G CA 0.720 45.873 45.100 0.088 0.000 0.641 259 G HN 2.178 nan 8.290 nan 0.000 0.533 260 G N -2.288 106.578 108.800 0.110 0.000 2.324 260 G HA2 0.647 4.606 3.960 -0.002 0.000 0.293 260 G HA3 0.647 4.606 3.960 -0.002 0.000 0.293 260 G C 0.369 175.345 174.900 0.126 0.000 1.297 260 G CA 0.787 45.940 45.100 0.088 0.000 0.853 260 G HN 1.491 nan 8.290 nan 0.000 0.535 261 G N -0.776 108.087 108.800 0.105 0.000 3.182 261 G HA2 0.511 4.470 3.960 -0.002 0.000 0.167 261 G HA3 0.511 4.470 3.960 -0.002 0.000 0.167 261 G C 1.912 176.715 174.900 -0.162 0.000 1.537 261 G CA 1.550 46.702 45.100 0.087 0.000 1.046 261 G HN 1.865 nan 8.290 nan 0.000 0.580 262 S N -0.596 114.696 115.700 -0.679 0.000 2.419 262 S HA -0.152 4.317 4.470 -0.002 0.000 0.235 262 S C 2.305 176.730 174.600 -0.293 0.000 1.019 262 S CA 1.676 59.323 58.200 -0.922 0.000 0.982 262 S CB -0.300 62.356 63.200 -0.906 0.000 0.789 262 S HN 0.376 nan 8.310 nan 0.000 0.490 263 L N 0.814 121.957 121.223 -0.134 0.000 2.072 263 L HA 0.183 4.522 4.340 -0.002 0.000 0.205 263 L C 2.470 179.241 176.870 -0.165 0.000 1.079 263 L CA 1.734 56.467 54.840 -0.179 0.000 0.752 263 L CB -0.787 41.088 42.059 -0.306 0.000 0.906 263 L HN 0.241 nan 8.230 nan 0.000 0.436 264 M N -0.817 118.757 119.600 -0.043 0.000 2.175 264 M HA -0.166 4.313 4.480 -0.002 0.000 0.264 264 M C 1.903 178.219 176.300 0.027 0.000 1.063 264 M CA 1.585 56.885 55.300 -0.001 0.000 1.119 264 M CB -1.078 31.586 32.600 0.108 0.000 1.377 264 M HN 0.363 nan 8.290 nan 0.000 0.415 265 D N 0.354 120.788 120.400 0.056 0.000 2.106 265 D HA -0.040 4.599 4.640 -0.002 0.000 0.203 265 D C 1.754 178.144 176.300 0.150 0.000 0.977 265 D CA 1.285 55.361 54.000 0.127 0.000 0.844 265 D CB 0.248 41.190 40.800 0.236 0.000 1.002 265 D HN 0.473 nan 8.370 nan 0.000 0.461 266 I N -4.409 116.248 120.570 0.145 0.000 4.592 266 I HA 0.461 4.630 4.170 -0.002 0.000 0.329 266 I C 1.929 178.220 176.117 0.290 0.000 1.309 266 I CA 0.026 61.506 61.300 0.301 0.000 1.243 266 I CB 0.245 38.405 38.000 0.267 0.000 1.241 266 I HN -0.016 nan 8.210 nan 0.000 0.434 267 G N 2.170 111.049 108.800 0.132 0.000 2.471 267 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.219 267 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.219 267 G C 1.558 176.473 174.900 0.026 0.000 1.125 267 G CA 0.721 45.929 45.100 0.180 0.000 0.775 267 G HN 0.491 nan 8.290 nan 0.000 0.548 268 I N -0.860 119.670 120.570 -0.066 0.000 2.454 268 I HA -0.171 3.998 4.170 -0.002 0.000 0.254 268 I C 2.225 178.316 176.117 -0.043 0.000 1.156 268 I CA 1.030 62.249 61.300 -0.134 0.000 1.433 268 I CB 0.048 37.953 38.000 -0.158 0.000 1.082 268 I HN 0.239 nan 8.210 nan 0.000 0.432 269 Y N 0.689 121.098 120.300 0.181 0.000 2.200 269 Y HA -0.105 4.444 4.550 -0.002 0.000 0.290 269 Y C 2.582 178.620 175.900 0.230 0.000 1.137 269 Y CA 1.596 59.865 58.100 0.282 0.000 1.163 269 Y CB -1.132 37.534 38.460 0.343 0.000 0.988 269 Y HN 0.181 nan 8.280 nan 0.000 0.518 270 G N -0.226 108.800 108.800 0.377 0.000 2.402 270 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.216 270 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.216 270 G C 1.731 176.621 174.900 -0.016 0.000 1.162 270 G CA 0.714 45.864 45.100 0.085 0.000 0.777 270 G HN 0.347 nan 8.290 nan 0.000 0.539 271 L N 0.466 121.744 121.223 0.091 0.000 1.976 271 L HA -0.116 4.223 4.340 -0.002 0.000 0.209 271 L C 2.652 179.474 176.870 -0.080 0.000 1.071 271 L CA 1.770 56.597 54.840 -0.022 0.000 0.746 271 L CB -0.467 41.449 42.059 -0.238 0.000 0.890 271 L HN 0.279 nan 8.230 nan 0.000 0.432 272 N N -0.059 118.601 118.700 -0.068 0.000 2.104 272 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 272 N C 1.682 177.045 175.510 -0.246 0.000 1.024 272 N CA 1.602 54.626 53.050 -0.044 0.000 0.853 272 N CB -0.076 38.422 38.487 0.019 0.000 1.008 272 N HN 0.470 nan 8.380 nan 0.000 0.424 273 G N -0.379 108.147 108.800 -0.458 0.000 2.408 273 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.217 273 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.217 273 G C 1.523 175.806 174.900 -1.028 0.000 1.150 273 G CA 1.216 45.590 45.100 -1.210 0.000 0.776 273 G HN 0.324 nan 8.290 nan 0.000 0.542 274 T N 0.608 114.778 114.554 -0.640 0.000 2.788 274 T HA -0.081 4.268 4.350 -0.002 0.000 0.268 274 T C 2.516 176.961 174.700 -0.426 0.000 1.044 274 T CA 1.142 62.965 62.100 -0.463 0.000 1.139 274 T CB -0.105 68.646 68.868 -0.195 0.000 0.867 274 T HN 0.292 nan 8.240 nan 0.000 0.454 275 R N 0.308 120.630 120.500 -0.296 0.000 2.073 275 R HA -0.050 4.289 4.340 -0.002 0.000 0.229 275 R C 2.416 178.469 176.300 -0.411 0.000 1.120 275 R CA 1.534 57.504 56.100 -0.216 0.000 0.967 275 R CB -0.390 29.930 30.300 0.034 0.000 0.862 275 R HN 0.665 nan 8.270 nan 0.000 0.436 276 Y N -0.963 119.205 120.300 -0.219 0.000 2.519 276 Y HA 0.171 4.720 4.550 -0.002 0.000 0.287 276 Y C 1.621 177.382 175.900 -0.231 0.000 1.128 276 Y CA 0.193 58.163 58.100 -0.217 0.000 1.282 276 Y CB -0.494 37.948 38.460 -0.030 0.000 1.027 276 Y HN -0.113 nan 8.280 nan 0.000 0.551 277 L N -0.603 120.475 121.223 -0.241 0.000 2.131 277 L HA -0.057 4.282 4.340 -0.002 0.000 0.206 277 L C 2.016 178.745 176.870 -0.236 0.000 1.087 277 L CA 0.503 55.250 54.840 -0.155 0.000 0.767 277 L CB -0.324 41.602 42.059 -0.221 0.000 0.917 277 L HN 0.242 nan 8.230 nan 0.000 0.441 278 L N -0.076 120.914 121.223 -0.388 0.000 2.179 278 L HA 0.116 4.455 4.340 -0.002 0.000 0.208 278 L C 1.521 178.149 176.870 -0.403 0.000 1.096 278 L CA 1.461 56.039 54.840 -0.436 0.000 0.779 278 L CB -0.938 40.694 42.059 -0.711 0.000 0.922 278 L HN 0.391 nan 8.230 nan 0.000 0.443 279 G N -0.003 108.454 108.800 -0.572 0.000 2.176 279 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.252 279 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.252 279 G C 0.094 174.597 174.900 -0.661 0.000 1.024 279 G CA 0.612 45.266 45.100 -0.743 0.000 0.755 279 G HN 0.527 nan 8.290 nan 0.000 0.507 280 E N -1.636 118.201 120.200 -0.604 0.000 2.437 280 E HA 0.684 5.033 4.350 -0.002 0.000 0.280 280 E C -1.237 175.455 176.600 0.153 0.000 1.044 280 E CA -1.307 55.036 56.400 -0.094 0.000 0.826 280 E CB 0.974 30.682 29.700 0.013 0.000 1.358 280 E HN -0.008 nan 8.360 nan 0.000 0.459 281 E N 1.196 121.571 120.200 0.293 0.000 2.214 281 E HA 0.374 4.723 4.350 -0.002 0.000 0.274 281 E C -2.269 174.325 176.600 -0.010 0.000 0.977 281 E CA -2.254 54.293 56.400 0.245 0.000 0.827 281 E CB 1.340 31.157 29.700 0.196 0.000 1.130 281 E HN 0.344 nan 8.360 nan 0.000 0.394 282 P HA 0.180 nan 4.420 nan 0.000 0.275 282 P C 0.621 177.559 177.300 -0.603 0.000 1.227 282 P CA -0.061 62.388 63.100 -1.086 0.000 0.781 282 P CB 0.737 31.814 31.700 -1.037 0.000 0.906 283 I N -0.664 119.607 120.570 -0.500 0.000 3.968 283 I HA 0.308 4.477 4.170 -0.002 0.000 0.328 283 I C 0.384 176.306 176.117 -0.325 0.000 1.290 283 I CA -0.028 61.059 61.300 -0.356 0.000 1.163 283 I CB -0.093 37.778 38.000 -0.216 0.000 1.024 283 I HN 0.367 nan 8.210 nan 0.000 0.413 284 E N 1.372 121.373 120.200 -0.332 0.000 2.388 284 E HA 0.534 4.883 4.350 -0.002 0.000 0.282 284 E C -1.278 175.201 176.600 -0.201 0.000 1.026 284 E CA -1.022 55.239 56.400 -0.231 0.000 0.820 284 E CB 2.099 31.712 29.700 -0.146 0.000 1.226 284 E HN 0.027 nan 8.360 nan 0.000 0.432 285 V N -0.486 119.352 119.914 -0.127 0.000 3.001 285 V HA 0.862 4.981 4.120 -0.002 0.000 0.314 285 V C -0.778 175.318 176.094 0.004 0.000 1.099 285 V CA -0.936 61.331 62.300 -0.055 0.000 0.989 285 V CB 1.897 33.693 31.823 -0.046 0.000 1.040 285 V HN 0.844 nan 8.190 nan 0.000 0.434 286 R N 1.183 121.717 120.500 0.056 0.000 2.740 286 R HA 0.957 5.296 4.340 -0.002 0.000 0.273 286 R C -0.834 175.548 176.300 0.136 0.000 0.998 286 R CA -0.099 56.046 56.100 0.075 0.000 0.900 286 R CB 2.357 32.687 30.300 0.050 0.000 1.223 286 R HN 1.396 nan 8.270 nan 0.000 0.466 287 A N 1.178 124.090 122.820 0.153 0.000 2.540 287 A HA 0.662 4.981 4.320 -0.002 0.000 0.291 287 A C -2.287 175.453 177.584 0.259 0.000 1.083 287 A CA -0.578 51.586 52.037 0.213 0.000 0.650 287 A CB 1.666 20.806 19.000 0.234 0.000 1.292 287 A HN 0.650 nan 8.150 nan 0.000 0.435 288 Y N -0.318 120.054 120.300 0.120 0.000 2.521 288 Y HA 0.676 5.225 4.550 -0.002 0.000 0.332 288 Y C -0.680 175.297 175.900 0.127 0.000 1.121 288 Y CA 0.220 58.382 58.100 0.104 0.000 1.037 288 Y CB 1.863 40.364 38.460 0.068 0.000 1.330 288 Y HN 1.200 nan 8.280 nan 0.000 0.452 289 T N 5.043 119.131 114.554 -0.776 0.000 2.900 289 T HA 0.637 4.986 4.350 -0.002 0.000 0.295 289 T C -2.474 171.806 174.700 -0.700 0.000 1.044 289 T CA -0.322 61.454 62.100 -0.541 0.000 0.995 289 T CB 1.058 69.809 68.868 -0.194 0.000 1.072 289 T HN 0.619 nan 8.240 nan 0.000 0.473 290 Y N 1.712 121.728 120.300 -0.473 0.000 2.513 290 Y HA 0.661 5.210 4.550 -0.002 0.000 0.340 290 Y C -1.371 174.429 175.900 -0.167 0.000 1.055 290 Y CA -0.682 57.258 58.100 -0.267 0.000 1.020 290 Y CB 2.131 40.532 38.460 -0.099 0.000 1.301 290 Y HN 0.679 nan 8.280 nan 0.000 0.453 291 S N 4.844 119.877 115.700 -1.112 0.000 2.614 291 S HA 0.146 4.615 4.470 -0.002 0.000 0.275 291 S C -1.666 172.415 174.600 -0.866 0.000 1.161 291 S CA -0.990 56.713 58.200 -0.828 0.000 0.969 291 S CB 1.417 64.372 63.200 -0.408 0.000 1.059 291 S HN 0.754 nan 8.310 nan 0.000 0.482 292 D N 4.342 124.435 120.400 -0.511 0.000 2.520 292 D HA -0.010 4.629 4.640 -0.002 0.000 0.243 292 D C -1.104 175.166 176.300 -0.050 0.000 1.160 292 D CA -0.832 53.070 54.000 -0.165 0.000 0.877 292 D CB 1.006 41.836 40.800 0.051 0.000 1.150 292 D HN 0.175 nan 8.370 nan 0.000 0.494 293 P HA -0.126 nan 4.420 nan 0.000 0.222 293 P C 0.521 177.838 177.300 0.029 0.000 1.147 293 P CA 0.778 63.889 63.100 0.019 0.000 0.790 293 P CB 0.373 32.105 31.700 0.053 0.000 0.780 294 N N -0.352 118.370 118.700 0.036 0.000 2.336 294 N HA -0.018 4.721 4.740 -0.002 0.000 0.189 294 N C 0.340 175.853 175.510 0.005 0.000 1.113 294 N CA 0.347 53.411 53.050 0.023 0.000 0.858 294 N CB -0.164 38.341 38.487 0.030 0.000 0.970 294 N HN 0.179 nan 8.380 nan 0.000 0.471 295 D N 1.838 122.247 120.400 0.014 0.000 2.352 295 D HA -0.011 4.628 4.640 -0.002 0.000 0.245 295 D C 1.174 177.386 176.300 -0.146 0.000 1.224 295 D CA -0.134 53.839 54.000 -0.046 0.000 0.879 295 D CB 0.905 41.728 40.800 0.038 0.000 1.057 295 D HN 0.315 nan 8.370 nan 0.000 0.491 296 E N 3.339 123.446 120.200 -0.155 0.000 2.284 296 E HA -0.269 4.080 4.350 -0.002 0.000 0.200 296 E C 1.230 177.668 176.600 -0.270 0.000 1.008 296 E CA 0.995 57.296 56.400 -0.165 0.000 0.829 296 E CB -0.021 29.602 29.700 -0.129 0.000 0.744 296 E HN 0.411 nan 8.360 nan 0.000 0.491 297 R N -0.163 120.029 120.500 -0.513 0.000 2.115 297 R HA -0.037 4.302 4.340 -0.002 0.000 0.230 297 R C 0.608 176.507 176.300 -0.668 0.000 1.111 297 R CA 1.218 56.862 56.100 -0.759 0.000 0.976 297 R CB -0.097 29.428 30.300 -1.291 0.000 0.870 297 R HN 0.240 nan 8.270 nan 0.000 0.445 298 F N -0.417 119.512 119.950 -0.036 0.000 2.925 298 F HA 0.191 4.717 4.527 -0.002 0.000 0.302 298 F C 1.331 177.104 175.800 -0.045 0.000 1.189 298 F CA -0.729 57.252 58.000 -0.031 0.000 1.346 298 F CB 0.005 38.980 39.000 -0.042 0.000 0.954 298 F HN -0.274 nan 8.300 nan 0.000 0.506 299 V N -0.080 119.859 119.914 0.040 0.000 2.427 299 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 299 V C 1.847 177.955 176.094 0.024 0.000 1.051 299 V CA 2.074 64.385 62.300 0.019 0.000 1.048 299 V CB -0.185 31.630 31.823 -0.013 0.000 0.666 299 V HN 0.424 nan 8.190 nan 0.000 0.456 300 E N -0.673 119.546 120.200 0.032 0.000 2.330 300 E HA 0.140 4.489 4.350 -0.002 0.000 0.200 300 E C 0.396 177.008 176.600 0.020 0.000 0.922 300 E CA 0.332 56.743 56.400 0.018 0.000 0.935 300 E CB 1.150 30.859 29.700 0.014 0.000 0.917 300 E HN 0.547 nan 8.360 nan 0.000 0.491 301 V N 0.417 120.377 119.914 0.077 0.000 2.919 301 V HA 0.360 4.479 4.120 -0.002 0.000 0.316 301 V C -0.183 175.970 176.094 0.098 0.000 1.077 301 V CA -1.179 61.166 62.300 0.075 0.000 0.977 301 V CB 1.911 33.823 31.823 0.148 0.000 1.039 301 V HN 0.050 nan 8.190 nan 0.000 0.441 302 E N 1.839 122.028 120.200 -0.018 0.000 2.366 302 E HA 0.143 4.492 4.350 -0.002 0.000 0.266 302 E C -0.261 176.207 176.600 -0.220 0.000 1.051 302 E CA 0.105 56.435 56.400 -0.117 0.000 0.884 302 E CB 1.777 31.399 29.700 -0.130 0.000 1.006 302 E HN 0.861 nan 8.360 nan 0.000 0.417 303 D N 2.764 122.843 120.400 -0.534 0.000 2.394 303 D HA 0.002 4.641 4.640 -0.002 0.000 0.237 303 D C -0.129 175.902 176.300 -0.448 0.000 1.028 303 D CA 0.785 54.273 54.000 -0.854 0.000 0.937 303 D CB 0.417 40.251 40.800 -1.611 0.000 1.072 303 D HN 0.400 nan 8.370 nan 0.000 0.457 304 R N -0.079 120.221 120.500 -0.333 0.000 2.562 304 R HA 0.655 4.994 4.340 -0.002 0.000 0.298 304 R C -0.925 175.325 176.300 -0.083 0.000 0.961 304 R CA -0.633 55.376 56.100 -0.151 0.000 0.881 304 R CB 2.485 32.738 30.300 -0.078 0.000 1.159 304 R HN 0.227 nan 8.270 nan 0.000 0.450 305 I N 3.262 123.842 120.570 0.017 0.000 2.692 305 I HA 0.454 4.623 4.170 -0.002 0.000 0.293 305 I C -1.513 174.719 176.117 0.192 0.000 1.200 305 I CA -0.793 60.565 61.300 0.097 0.000 1.036 305 I CB 1.827 39.927 38.000 0.166 0.000 1.258 305 I HN 0.584 nan 8.210 nan 0.000 0.421 306 I N 6.658 127.330 120.570 0.169 0.000 2.465 306 I HA 0.463 4.632 4.170 -0.002 0.000 0.291 306 I C -1.543 174.684 176.117 0.185 0.000 1.014 306 I CA -0.429 60.903 61.300 0.054 0.000 1.093 306 I CB 1.599 39.626 38.000 0.045 0.000 1.267 306 I HN 0.625 nan 8.210 nan 0.000 0.431 307 W N 5.957 127.281 121.300 0.040 0.000 2.998 307 W HA 0.698 5.358 4.660 -0.001 0.000 0.335 307 W C -1.548 174.992 176.519 0.036 0.000 1.110 307 W CA -0.725 56.635 57.345 0.024 0.000 1.230 307 W CB 0.568 30.015 29.460 -0.022 0.000 1.405 307 W HN 0.502 nan 8.180 nan 0.000 0.493 308 Q N 3.542 123.423 119.800 0.135 0.000 2.394 308 Q HA 0.845 5.184 4.340 -0.002 0.000 0.273 308 Q C -0.946 175.123 176.000 0.115 0.000 1.089 308 Q CA -1.098 54.755 55.803 0.083 0.000 0.812 308 Q CB 2.997 31.765 28.738 0.050 0.000 1.353 308 Q HN 0.749 nan 8.270 nan 0.000 0.438 309 M N 1.040 120.702 119.600 0.104 0.000 2.631 309 M HA 0.604 5.083 4.480 -0.002 0.000 0.288 309 M C -1.023 175.267 176.300 -0.016 0.000 1.260 309 M CA -0.837 54.455 55.300 -0.014 0.000 0.842 309 M CB 3.157 35.691 32.600 -0.111 0.000 1.743 309 M HN 0.719 nan 8.290 nan 0.000 0.461 310 R N 0.739 121.131 120.500 -0.181 0.000 2.621 310 R HA 0.740 5.079 4.340 -0.002 0.000 0.292 310 R C -2.045 174.084 176.300 -0.285 0.000 0.969 310 R CA -0.327 55.729 56.100 -0.073 0.000 0.887 310 R CB 1.550 31.817 30.300 -0.055 0.000 1.180 310 R HN 0.541 nan 8.270 nan 0.000 0.450 311 F N 1.708 121.623 119.950 -0.059 0.000 2.497 311 F HA 0.409 4.935 4.527 -0.002 0.000 0.331 311 F C 1.483 177.249 175.800 -0.058 0.000 1.060 311 F CA -1.072 56.887 58.000 -0.068 0.000 0.989 311 F CB 1.181 40.136 39.000 -0.075 0.000 1.245 311 F HN 0.507 nan 8.300 nan 0.000 0.486 312 R N 0.678 121.237 120.500 0.099 0.000 2.200 312 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 312 R C 1.851 178.183 176.300 0.053 0.000 1.127 312 R CA 1.871 57.998 56.100 0.045 0.000 0.989 312 R CB -0.685 29.632 30.300 0.028 0.000 0.869 312 R HN 0.676 nan 8.270 nan 0.000 0.459 313 S N -2.204 113.543 115.700 0.079 0.000 2.489 313 S HA 0.143 4.612 4.470 -0.002 0.000 0.228 313 S C 1.514 176.133 174.600 0.032 0.000 0.995 313 S CA 0.635 58.857 58.200 0.037 0.000 0.934 313 S CB 0.142 63.347 63.200 0.009 0.000 0.771 313 S HN 0.559 nan 8.310 nan 0.000 0.522 314 G N 0.555 109.390 108.800 0.058 0.000 2.231 314 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.206 314 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.206 314 G C 0.277 175.211 174.900 0.056 0.000 0.996 314 G CA -0.133 44.992 45.100 0.042 0.000 0.645 314 G HN 1.195 nan 8.290 nan 0.000 0.498 315 A N 0.419 123.278 122.820 0.066 0.000 2.466 315 A HA 0.708 5.027 4.320 -0.002 0.000 0.238 315 A C 0.477 178.156 177.584 0.159 0.000 1.074 315 A CA 0.547 52.609 52.037 0.042 0.000 0.774 315 A CB 0.268 19.212 19.000 -0.094 0.000 1.015 315 A HN 0.948 nan 8.150 nan 0.000 0.498 316 L N 0.688 121.975 121.223 0.106 0.000 2.279 316 L HA 0.783 5.122 4.340 -0.002 0.000 0.262 316 L C 0.211 177.163 176.870 0.137 0.000 1.019 316 L CA -0.588 54.344 54.840 0.154 0.000 0.823 316 L CB 2.327 44.437 42.059 0.084 0.000 1.358 316 L HN 0.921 nan 8.230 nan 0.000 0.432 317 S N -0.906 114.896 115.700 0.170 0.000 2.537 317 S HA 0.618 5.087 4.470 -0.002 0.000 0.271 317 S C -1.410 173.252 174.600 0.105 0.000 1.148 317 S CA -0.891 57.374 58.200 0.108 0.000 0.868 317 S CB 1.664 64.939 63.200 0.125 0.000 1.115 317 S HN 0.830 nan 8.310 nan 0.000 0.461 318 H N -0.520 118.477 119.070 -0.121 0.000 2.782 318 H HA 0.868 5.423 4.556 -0.002 0.000 0.347 318 H C -0.157 174.948 175.328 -0.371 0.000 1.038 318 H CA -0.764 55.149 56.048 -0.226 0.000 1.255 318 H CB 1.387 31.055 29.762 -0.157 0.000 1.623 318 H HN 0.997 nan 8.280 nan 0.000 0.525 319 G N 0.895 109.240 108.800 -0.758 0.000 2.725 319 G HA2 0.784 4.743 3.960 -0.002 0.000 0.288 319 G HA3 0.784 4.743 3.960 -0.002 0.000 0.288 319 G C -1.649 172.430 174.900 -1.367 0.000 1.399 319 G CA -0.727 43.773 45.100 -0.999 0.000 0.859 319 G HN 1.035 nan 8.290 nan 0.000 0.479 320 A N -0.449 121.777 122.820 -0.990 0.000 2.612 320 A HA 0.896 5.215 4.320 -0.002 0.000 0.293 320 A C -0.375 177.148 177.584 -0.101 0.000 1.075 320 A CA 0.070 51.748 52.037 -0.600 0.000 0.680 320 A CB 1.463 20.311 19.000 -0.254 0.000 1.279 320 A HN 2.083 nan 8.150 nan 0.000 0.411 321 S N -0.036 115.766 115.700 0.170 0.000 2.542 321 S HA 0.881 5.350 4.470 -0.002 0.000 0.293 321 S C -0.522 174.090 174.600 0.020 0.000 1.089 321 S CA -0.348 57.953 58.200 0.169 0.000 0.961 321 S CB 1.719 65.061 63.200 0.236 0.000 1.062 321 S HN 1.870 nan 8.310 nan 0.000 0.483 322 S N 0.762 116.455 115.700 -0.011 0.000 2.548 322 S HA 0.578 5.047 4.470 -0.002 0.000 0.276 322 S C -1.310 173.325 174.600 0.059 0.000 1.129 322 S CA -0.520 57.662 58.200 -0.030 0.000 0.931 322 S CB 0.872 64.081 63.200 0.015 0.000 1.068 322 S HN 0.695 nan 8.310 nan 0.000 0.480 323 Y N 2.298 122.580 120.300 -0.030 0.000 2.458 323 Y HA 0.390 4.939 4.550 -0.002 0.000 0.256 323 Y C 2.086 178.060 175.900 0.122 0.000 1.159 323 Y CA -0.232 57.901 58.100 0.055 0.000 1.261 323 Y CB 0.399 38.931 38.460 0.120 0.000 1.119 323 Y HN 0.613 nan 8.280 nan 0.000 0.524 324 S N -0.977 114.839 115.700 0.193 0.000 2.540 324 S HA 0.115 4.584 4.470 -0.002 0.000 0.222 324 S C 0.630 175.299 174.600 0.117 0.000 1.008 324 S CA 0.280 58.581 58.200 0.169 0.000 0.939 324 S CB 0.045 63.297 63.200 0.087 0.000 0.865 324 S HN 0.412 nan 8.310 nan 0.000 0.499 325 T N 0.152 114.764 114.554 0.097 0.000 2.916 325 T HA 0.591 4.940 4.350 -0.002 0.000 0.292 325 T C -0.056 174.682 174.700 0.063 0.000 1.064 325 T CA -0.685 61.457 62.100 0.069 0.000 1.011 325 T CB 1.279 70.177 68.868 0.051 0.000 1.152 325 T HN 0.114 nan 8.240 nan 0.000 0.510 326 T N -0.263 114.317 114.554 0.044 0.000 2.813 326 T HA 0.329 4.678 4.350 -0.002 0.000 0.297 326 T C 0.314 175.028 174.700 0.022 0.000 1.036 326 T CA -0.730 61.389 62.100 0.033 0.000 1.044 326 T CB -0.438 68.444 68.868 0.023 0.000 0.993 326 T HN 0.793 nan 8.240 nan 0.000 0.535 327 T N 2.935 117.495 114.554 0.011 0.000 2.367 327 T HA 0.067 4.416 4.350 -0.002 0.000 0.207 327 T C 0.023 174.712 174.700 -0.019 0.000 1.065 327 T CA 0.568 62.661 62.100 -0.011 0.000 1.252 327 T CB -0.939 67.916 68.868 -0.022 0.000 1.023 327 T HN 0.799 nan 8.240 nan 0.000 0.462 328 T N 2.745 117.284 114.554 -0.025 0.000 2.971 328 T HA 0.561 4.910 4.350 -0.002 0.000 0.304 328 T C -0.473 174.193 174.700 -0.057 0.000 1.038 328 T CA -0.782 61.299 62.100 -0.032 0.000 1.007 328 T CB 1.916 70.780 68.868 -0.006 0.000 1.055 328 T HN 0.450 nan 8.240 nan 0.000 0.451 329 S N 2.820 118.458 115.700 -0.104 0.000 2.387 329 S HA 0.506 4.975 4.470 -0.002 0.000 0.211 329 S C -1.046 173.395 174.600 -0.265 0.000 1.055 329 S CA -0.765 57.319 58.200 -0.193 0.000 1.133 329 S CB 0.231 63.278 63.200 -0.257 0.000 1.235 329 S HN 0.746 nan 8.310 nan 0.000 0.425 330 R N 3.681 124.064 120.500 -0.195 0.000 2.533 330 R HA 0.646 4.985 4.340 -0.002 0.000 0.288 330 R C -2.016 174.347 176.300 0.105 0.000 1.039 330 R CA -0.461 55.558 56.100 -0.136 0.000 0.909 330 R CB 0.750 31.023 30.300 -0.046 0.000 1.195 330 R HN 0.379 nan 8.270 nan 0.000 0.438 331 F N 1.786 121.709 119.950 -0.045 0.000 2.507 331 F HA 0.454 4.980 4.527 -0.002 0.000 0.325 331 F C 0.015 175.775 175.800 -0.067 0.000 1.116 331 F CA -1.169 56.792 58.000 -0.065 0.000 0.930 331 F CB 2.330 41.297 39.000 -0.055 0.000 1.146 331 F HN 0.502 nan 8.300 nan 0.000 0.447 332 S N 1.370 117.130 115.700 0.100 0.000 2.521 332 S HA 0.845 5.314 4.470 -0.002 0.000 0.295 332 S C -1.339 173.250 174.600 -0.019 0.000 1.098 332 S CA -0.707 57.511 58.200 0.029 0.000 0.999 332 S CB 1.818 65.019 63.200 0.002 0.000 1.034 332 S HN 0.287 nan 8.310 nan 0.000 0.483 333 V N 3.598 123.500 119.914 -0.019 0.000 2.349 333 V HA 0.380 4.499 4.120 -0.002 0.000 0.284 333 V C -0.434 175.635 176.094 -0.041 0.000 1.014 333 V CA -0.535 61.732 62.300 -0.055 0.000 0.826 333 V CB 1.118 32.903 31.823 -0.063 0.000 1.009 333 V HN 0.951 nan 8.190 nan 0.000 0.431 334 Q N 3.034 122.808 119.800 -0.043 0.000 2.296 334 Q HA 0.627 4.966 4.340 -0.002 0.000 0.257 334 Q C 0.457 176.435 176.000 -0.037 0.000 0.942 334 Q CA -0.175 55.611 55.803 -0.029 0.000 0.939 334 Q CB 2.200 30.929 28.738 -0.016 0.000 1.198 334 Q HN 0.858 nan 8.270 nan 0.000 0.429 335 G N 1.114 109.896 108.800 -0.030 0.000 2.932 335 G HA2 0.252 4.211 3.960 -0.002 0.000 0.283 335 G HA3 0.252 4.211 3.960 -0.002 0.000 0.283 335 G C -0.244 174.643 174.900 -0.022 0.000 1.336 335 G CA -0.660 44.421 45.100 -0.032 0.000 1.056 335 G HN 0.719 nan 8.290 nan 0.000 0.522 336 D N -1.558 118.829 120.400 -0.021 0.000 2.328 336 D HA 0.041 4.680 4.640 -0.002 0.000 0.221 336 D C 1.142 177.434 176.300 -0.013 0.000 1.072 336 D CA 0.260 54.251 54.000 -0.015 0.000 0.850 336 D CB 0.724 41.516 40.800 -0.015 0.000 0.922 336 D HN 0.429 nan 8.370 nan 0.000 0.516 337 K N -0.457 119.934 120.400 -0.015 0.000 2.424 337 K HA 0.445 4.764 4.320 -0.002 0.000 0.198 337 K C -0.085 176.508 176.600 -0.012 0.000 1.190 337 K CA 0.337 56.615 56.287 -0.014 0.000 0.935 337 K CB 0.926 33.415 32.500 -0.017 0.000 1.087 337 K HN 0.120 nan 8.250 nan 0.000 0.524 338 A N 0.183 122.996 122.820 -0.011 0.000 2.564 338 A HA 0.560 4.879 4.320 -0.002 0.000 0.291 338 A C -1.723 175.858 177.584 -0.006 0.000 1.102 338 A CA -0.638 51.395 52.037 -0.006 0.000 0.660 338 A CB 1.673 20.668 19.000 -0.009 0.000 1.283 338 A HN -0.100 nan 8.150 nan 0.000 0.430 339 V N 0.677 120.591 119.914 0.000 0.000 2.588 339 V HA 0.597 4.716 4.120 -0.002 0.000 0.304 339 V C -0.863 175.233 176.094 0.004 0.000 1.042 339 V CA -0.469 61.831 62.300 -0.000 0.000 0.877 339 V CB 1.409 33.234 31.823 0.004 0.000 0.996 339 V HN 0.912 nan 8.190 nan 0.000 0.425 340 L N 5.491 126.716 121.223 0.003 0.000 2.295 340 L HA 0.638 4.977 4.340 -0.002 0.000 0.285 340 L C -0.878 176.004 176.870 0.021 0.000 1.035 340 L CA -0.002 54.846 54.840 0.013 0.000 0.806 340 L CB 1.223 43.291 42.059 0.014 0.000 1.214 340 L HN 0.644 nan 8.230 nan 0.000 0.426 341 L N 6.506 127.742 121.223 0.022 0.000 2.343 341 L HA 0.512 4.851 4.340 -0.002 0.000 0.278 341 L C -1.226 175.653 176.870 0.014 0.000 0.996 341 L CA -0.455 54.397 54.840 0.020 0.000 0.831 341 L CB 1.597 43.661 42.059 0.009 0.000 1.232 341 L HN 0.770 nan 8.230 nan 0.000 0.413 342 M N 5.058 124.667 119.600 0.014 0.000 2.072 342 M HA 0.347 4.826 4.480 -0.002 0.000 0.331 342 M C -1.365 174.870 176.300 -0.109 0.000 1.004 342 M CA -0.260 55.019 55.300 -0.036 0.000 0.952 342 M CB 1.314 33.903 32.600 -0.019 0.000 1.511 342 M HN 0.323 nan 8.290 nan 0.000 0.422 343 D N 4.971 125.316 120.400 -0.091 0.000 2.300 343 D HA 0.340 4.979 4.640 -0.002 0.000 0.218 343 D C -2.815 173.443 176.300 -0.070 0.000 1.326 343 D CA -0.990 52.951 54.000 -0.099 0.000 0.942 343 D CB 2.011 42.773 40.800 -0.063 0.000 1.495 343 D HN 0.137 nan 8.370 nan 0.000 0.545 344 P HA 0.282 nan 4.420 nan 0.000 0.268 344 P C -0.117 177.074 177.300 -0.181 0.000 1.205 344 P CA -0.119 62.904 63.100 -0.129 0.000 0.771 344 P CB 1.314 32.959 31.700 -0.092 0.000 0.858 345 A N 2.514 125.141 122.820 -0.322 0.000 1.973 345 A HA 0.056 4.375 4.320 -0.002 0.000 0.210 345 A C 1.229 178.595 177.584 -0.363 0.000 1.200 345 A CA 1.510 53.268 52.037 -0.465 0.000 0.707 345 A CB -0.576 17.754 19.000 -1.117 0.000 0.862 345 A HN 0.538 nan 8.150 nan 0.000 0.461 346 T N -2.800 111.535 114.554 -0.365 0.000 3.442 346 T HA 0.484 4.833 4.350 -0.002 0.000 0.295 346 T C 0.622 175.163 174.700 -0.266 0.000 1.007 346 T CA 0.291 62.236 62.100 -0.259 0.000 0.962 346 T CB -0.041 68.632 68.868 -0.325 0.000 1.187 346 T HN 0.479 nan 8.240 nan 0.000 0.490 347 G N 0.225 108.903 108.800 -0.204 0.000 2.636 347 G HA2 0.362 4.321 3.960 -0.002 0.000 0.246 347 G HA3 0.362 4.321 3.960 -0.002 0.000 0.246 347 G C 0.262 175.104 174.900 -0.098 0.000 1.216 347 G CA -0.435 44.550 45.100 -0.192 0.000 0.854 347 G HN 0.241 nan 8.290 nan 0.000 0.572 348 Y N -0.336 119.826 120.300 -0.230 0.000 2.352 348 Y HA 0.094 4.643 4.550 -0.001 0.000 0.292 348 Y C 0.508 176.075 175.900 -0.554 0.000 1.136 348 Y CA 0.154 58.036 58.100 -0.363 0.000 1.227 348 Y CB -0.469 37.604 38.460 -0.645 0.000 0.991 348 Y HN 0.444 nan 8.280 nan 0.000 0.545 349 Y N -2.769 117.680 120.300 0.249 0.000 2.715 349 Y HA 0.363 4.912 4.550 -0.002 0.000 0.331 349 Y C 0.468 176.406 175.900 0.064 0.000 1.197 349 Y CA -2.375 55.814 58.100 0.148 0.000 1.079 349 Y CB 0.268 38.818 38.460 0.149 0.000 1.298 349 Y HN -0.342 nan 8.280 nan 0.000 0.477 350 Q N -0.006 119.931 119.800 0.228 0.000 2.435 350 Q HA -0.227 4.112 4.340 -0.002 0.000 0.286 350 Q C -0.931 175.099 176.000 0.050 0.000 1.229 350 Q CA 0.487 56.356 55.803 0.111 0.000 0.884 350 Q CB -1.580 27.220 28.738 0.102 0.000 1.245 350 Q HN 0.706 nan 8.270 nan 0.000 0.488 351 N N 0.777 119.498 118.700 0.034 0.000 2.416 351 N HA 0.323 5.062 4.740 -0.002 0.000 0.246 351 N C 0.060 175.568 175.510 -0.004 0.000 1.260 351 N CA 0.082 53.127 53.050 -0.008 0.000 0.897 351 N CB 0.587 39.064 38.487 -0.016 0.000 1.110 351 N HN 0.272 nan 8.380 nan 0.000 0.439 352 L N 2.725 123.936 121.223 -0.020 0.000 2.493 352 L HA 0.510 4.849 4.340 -0.002 0.000 0.265 352 L C -1.076 175.786 176.870 -0.013 0.000 0.954 352 L CA -0.588 54.246 54.840 -0.010 0.000 0.844 352 L CB 1.429 43.482 42.059 -0.010 0.000 1.302 352 L HN 0.590 nan 8.230 nan 0.000 0.405 353 I N 1.127 121.697 120.570 0.000 0.000 2.846 353 I HA 0.811 4.980 4.170 -0.002 0.000 0.307 353 I C -0.854 175.269 176.117 0.010 0.000 1.053 353 I CA -0.558 60.746 61.300 0.006 0.000 1.050 353 I CB 2.315 40.326 38.000 0.018 0.000 1.239 353 I HN 0.621 nan 8.210 nan 0.000 0.439 354 S N 3.311 119.018 115.700 0.013 0.000 2.566 354 S HA 0.582 5.051 4.470 -0.002 0.000 0.273 354 S C -1.234 173.377 174.600 0.018 0.000 1.157 354 S CA -0.465 57.744 58.200 0.015 0.000 0.938 354 S CB 1.775 64.983 63.200 0.013 0.000 1.087 354 S HN 0.549 nan 8.310 nan 0.000 0.474 355 V N 5.778 125.704 119.914 0.019 0.000 2.350 355 V HA 0.451 4.570 4.120 -0.002 0.000 0.276 355 V C -0.217 175.893 176.094 0.026 0.000 1.028 355 V CA -0.412 61.898 62.300 0.017 0.000 0.860 355 V CB 1.088 32.916 31.823 0.009 0.000 0.990 355 V HN 0.858 nan 8.190 nan 0.000 0.453 356 Q N 3.262 123.077 119.800 0.026 0.000 2.316 356 Q HA 0.738 5.077 4.340 -0.002 0.000 0.264 356 Q C -0.221 175.803 176.000 0.040 0.000 0.987 356 Q CA -0.624 55.202 55.803 0.038 0.000 0.852 356 Q CB 2.439 31.194 28.738 0.029 0.000 1.287 356 Q HN 0.869 nan 8.270 nan 0.000 0.448 357 T N -1.592 113.003 114.554 0.069 0.000 2.900 357 T HA 0.482 4.831 4.350 -0.002 0.000 0.303 357 T C -2.850 171.914 174.700 0.106 0.000 1.142 357 T CA -2.491 59.652 62.100 0.071 0.000 1.007 357 T CB 1.381 70.283 68.868 0.057 0.000 1.156 357 T HN 0.164 nan 8.240 nan 0.000 0.490 358 P HA 0.237 nan 4.420 nan 0.000 0.255 358 P C 1.179 178.530 177.300 0.085 0.000 1.161 358 P CA 1.796 64.933 63.100 0.062 0.000 0.768 358 P CB -0.250 31.478 31.700 0.046 0.000 0.746 359 G N 1.782 110.574 108.800 -0.012 0.000 2.176 359 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.253 359 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.253 359 G C -0.060 174.550 174.900 -0.484 0.000 0.979 359 G CA -0.169 44.815 45.100 -0.194 0.000 0.641 359 G HN 0.674 nan 8.290 nan 0.000 0.530 360 H N -0.684 118.386 119.070 0.000 0.000 2.980 360 H HA 0.764 5.319 4.556 -0.001 0.000 0.367 360 H C -0.087 175.241 175.328 0.001 0.000 1.206 360 H CA 0.033 56.081 56.048 0.001 0.000 1.126 360 H CB 2.166 31.928 29.762 0.001 0.000 1.838 360 H HN 0.918 nan 8.280 nan 0.000 0.552 361 A N 2.237 125.133 122.820 0.126 0.000 2.684 361 A HA 0.307 4.626 4.320 -0.002 0.000 0.289 361 A C -1.280 176.342 177.584 0.063 0.000 1.139 361 A CA -0.901 51.178 52.037 0.069 0.000 0.793 361 A CB 0.141 19.161 19.000 0.034 0.000 1.334 361 A HN 0.628 nan 8.150 nan 0.000 0.408 362 N N 2.644 121.379 118.700 0.058 0.000 2.469 362 N HA 0.227 4.966 4.740 -0.002 0.000 0.239 362 N C -0.359 175.167 175.510 0.028 0.000 1.053 362 N CA 0.118 53.193 53.050 0.042 0.000 0.937 362 N CB 1.081 39.586 38.487 0.030 0.000 1.163 362 N HN 0.736 nan 8.380 nan 0.000 0.509 363 Q N 0.575 120.390 119.800 0.024 0.000 2.227 363 Q HA 0.537 4.876 4.340 -0.002 0.000 0.245 363 Q C -0.413 175.596 176.000 0.016 0.000 0.926 363 Q CA -0.340 55.474 55.803 0.018 0.000 0.895 363 Q CB 1.386 30.132 28.738 0.014 0.000 1.230 363 Q HN 0.343 nan 8.270 nan 0.000 0.450 364 S N 2.323 118.031 115.700 0.014 0.000 2.541 364 S HA 0.794 5.263 4.470 -0.002 0.000 0.280 364 S C -0.825 173.782 174.600 0.012 0.000 1.112 364 S CA -0.803 57.406 58.200 0.014 0.000 0.925 364 S CB 1.568 64.778 63.200 0.016 0.000 1.067 364 S HN 0.632 nan 8.310 nan 0.000 0.479 365 M N 0.358 119.966 119.600 0.013 0.000 2.949 365 M HA 0.550 5.029 4.480 -0.002 0.000 0.270 365 M C -1.875 174.434 176.300 0.015 0.000 1.221 365 M CA -0.861 54.446 55.300 0.013 0.000 0.818 365 M CB 0.532 33.137 32.600 0.008 0.000 1.635 365 M HN 0.426 nan 8.290 nan 0.000 0.492 366 M N 2.082 121.693 119.600 0.018 0.000 2.248 366 M HA 0.350 4.829 4.480 -0.002 0.000 0.345 366 M C -2.030 174.274 176.300 0.007 0.000 1.243 366 M CA -1.081 54.231 55.300 0.020 0.000 1.090 366 M CB -1.058 31.560 32.600 0.030 0.000 1.683 366 M HN 0.467 nan 8.290 nan 0.000 0.450 367 P HA -0.018 nan 4.420 nan 0.000 0.273 367 P C 0.551 177.823 177.300 -0.046 0.000 1.258 367 P CA -0.090 63.012 63.100 0.004 0.000 0.802 367 P CB 0.340 32.064 31.700 0.040 0.000 1.040 368 Q N -0.736 118.998 119.800 -0.111 0.000 2.378 368 Q HA 0.096 4.435 4.340 -0.002 0.000 0.216 368 Q C 0.646 176.342 176.000 -0.508 0.000 0.892 368 Q CA 1.308 56.918 55.803 -0.322 0.000 0.931 368 Q CB -0.058 28.407 28.738 -0.456 0.000 1.086 368 Q HN 0.407 nan 8.270 nan 0.000 0.528 369 F N 1.297 121.262 119.950 0.025 0.000 2.729 369 F HA 0.374 4.900 4.527 -0.002 0.000 0.304 369 F C 1.144 176.963 175.800 0.031 0.000 1.008 369 F CA -0.670 57.346 58.000 0.026 0.000 1.188 369 F CB 0.667 39.682 39.000 0.025 0.000 0.980 369 F HN -0.027 nan 8.300 nan 0.000 0.627 370 I N -1.381 119.304 120.570 0.193 0.000 2.707 370 I HA 0.538 4.707 4.170 -0.002 0.000 0.309 370 I C -0.460 175.707 176.117 0.084 0.000 1.001 370 I CA -0.878 60.501 61.300 0.131 0.000 1.129 370 I CB 2.262 40.332 38.000 0.117 0.000 1.308 370 I HN 0.008 nan 8.210 nan 0.000 0.466 371 M N 4.831 124.475 119.600 0.073 0.000 1.986 371 M HA 0.362 4.841 4.480 -0.002 0.000 0.247 371 M C -2.240 174.090 176.300 0.050 0.000 0.851 371 M CA -1.651 53.684 55.300 0.058 0.000 0.785 371 M CB 1.206 33.841 32.600 0.059 0.000 1.554 371 M HN 0.419 nan 8.290 nan 0.000 0.361 372 P HA -0.083 nan 4.420 nan 0.000 0.216 372 P C -0.224 177.097 177.300 0.035 0.000 1.150 372 P CA 0.943 64.066 63.100 0.037 0.000 0.843 372 P CB 0.248 31.969 31.700 0.034 0.000 0.787 373 A N -1.639 121.203 122.820 0.037 0.000 2.454 373 A HA 0.514 4.833 4.320 -0.002 0.000 0.302 373 A C -0.328 177.281 177.584 0.041 0.000 1.079 373 A CA -0.598 51.462 52.037 0.038 0.000 0.731 373 A CB 0.776 19.797 19.000 0.035 0.000 1.299 373 A HN -0.151 nan 8.150 nan 0.000 0.413 374 N N 0.704 119.429 118.700 0.042 0.000 2.444 374 N HA 0.116 4.855 4.740 -0.002 0.000 0.255 374 N C 0.154 175.690 175.510 0.042 0.000 1.255 374 N CA 0.050 53.126 53.050 0.042 0.000 0.933 374 N CB 0.325 38.833 38.487 0.034 0.000 1.143 374 N HN 0.865 nan 8.380 nan 0.000 0.453 375 N N -0.186 118.547 118.700 0.055 0.000 2.381 375 N HA -0.072 4.667 4.740 -0.002 0.000 0.241 375 N C 1.118 176.613 175.510 -0.024 0.000 1.279 375 N CA -0.029 53.049 53.050 0.046 0.000 0.896 375 N CB 0.331 38.901 38.487 0.138 0.000 1.118 375 N HN 0.596 nan 8.380 nan 0.000 0.438 376 Q N 0.033 119.737 119.800 -0.160 0.000 2.152 376 Q HA -0.241 4.098 4.340 -0.002 0.000 0.206 376 Q C 0.865 176.713 176.000 -0.252 0.000 0.985 376 Q CA 1.508 57.171 55.803 -0.232 0.000 0.863 376 Q CB -0.540 27.965 28.738 -0.388 0.000 0.904 376 Q HN 0.690 nan 8.270 nan 0.000 0.422 377 F N 2.010 121.962 119.950 0.003 0.000 2.084 377 F HA -0.078 4.448 4.527 -0.002 0.000 0.296 377 F C 2.751 178.460 175.800 -0.152 0.000 1.111 377 F CA 1.292 59.247 58.000 -0.075 0.000 1.224 377 F CB -0.818 38.105 39.000 -0.127 0.000 0.991 377 F HN 0.003 nan 8.300 nan 0.000 0.471 378 S N 0.338 116.075 115.700 0.061 0.000 2.370 378 S HA -0.199 4.270 4.470 -0.002 0.000 0.226 378 S C 2.352 176.904 174.600 -0.080 0.000 1.033 378 S CA 1.079 59.245 58.200 -0.057 0.000 1.011 378 S CB -0.875 62.322 63.200 -0.005 0.000 0.852 378 S HN 0.373 nan 8.310 nan 0.000 0.457 379 A N 1.499 124.291 122.820 -0.046 0.000 1.858 379 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 379 A C 2.153 179.616 177.584 -0.201 0.000 1.190 379 A CA 1.808 53.816 52.037 -0.049 0.000 0.617 379 A CB -0.879 18.144 19.000 0.038 0.000 0.827 379 A HN 0.549 nan 8.150 nan 0.000 0.443 380 Q N -0.335 119.284 119.800 -0.302 0.000 2.077 380 Q HA -0.199 4.140 4.340 -0.002 0.000 0.206 380 Q C 2.071 177.863 176.000 -0.347 0.000 0.989 380 Q CA 1.870 57.333 55.803 -0.566 0.000 0.853 380 Q CB -0.286 28.286 28.738 -0.277 0.000 0.907 380 Q HN 0.700 nan 8.270 nan 0.000 0.418 381 L N 0.605 121.672 121.223 -0.260 0.000 2.017 381 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 381 L C 2.144 178.968 176.870 -0.077 0.000 1.073 381 L CA 1.349 56.035 54.840 -0.256 0.000 0.745 381 L CB -0.506 41.243 42.059 -0.517 0.000 0.894 381 L HN 0.226 nan 8.230 nan 0.000 0.432 382 D N -1.484 118.869 120.400 -0.079 0.000 2.219 382 D HA -0.186 4.453 4.640 -0.002 0.000 0.205 382 D C 2.020 178.264 176.300 -0.094 0.000 0.970 382 D CA 0.813 54.803 54.000 -0.017 0.000 0.851 382 D CB -0.201 40.629 40.800 0.049 0.000 0.943 382 D HN 0.367 nan 8.370 nan 0.000 0.488 383 H N 0.508 119.443 119.070 -0.226 0.000 2.352 383 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 383 H C 2.144 177.322 175.328 -0.250 0.000 1.097 383 H CA 0.988 56.891 56.048 -0.242 0.000 1.311 383 H CB -0.022 29.479 29.762 -0.435 0.000 1.377 383 H HN 0.110 nan 8.280 nan 0.000 0.504 384 L N 1.111 122.181 121.223 -0.255 0.000 2.056 384 L HA -0.012 4.327 4.340 -0.002 0.000 0.207 384 L C 2.673 179.096 176.870 -0.744 0.000 1.078 384 L CA 1.973 56.605 54.840 -0.348 0.000 0.749 384 L CB -1.111 40.864 42.059 -0.139 0.000 0.901 384 L HN 0.264 nan 8.230 nan 0.000 0.433 385 A N -0.350 121.901 122.820 -0.949 0.000 1.883 385 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 385 A C 2.146 179.284 177.584 -0.744 0.000 1.186 385 A CA 1.971 53.142 52.037 -1.443 0.000 0.624 385 A CB -0.724 17.823 19.000 -0.754 0.000 0.822 385 A HN 0.642 nan 8.150 nan 0.000 0.444 386 E N -0.246 119.663 120.200 -0.485 0.000 2.150 386 E HA -0.043 4.306 4.350 -0.002 0.000 0.193 386 E C 2.212 178.600 176.600 -0.355 0.000 0.985 386 E CA 0.746 56.919 56.400 -0.377 0.000 0.814 386 E CB -0.278 29.259 29.700 -0.271 0.000 0.752 386 E HN 0.632 nan 8.360 nan 0.000 0.466 387 A N 1.331 123.893 122.820 -0.430 0.000 1.930 387 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 387 A C 2.516 179.946 177.584 -0.256 0.000 1.175 387 A CA 1.575 53.409 52.037 -0.338 0.000 0.627 387 A CB -0.686 18.099 19.000 -0.357 0.000 0.815 387 A HN 0.254 nan 8.150 nan 0.000 0.443 388 V N -1.986 117.735 119.914 -0.321 0.000 2.649 388 V HA -0.069 4.050 4.120 -0.002 0.000 0.248 388 V C 2.042 178.072 176.094 -0.106 0.000 1.054 388 V CA 1.248 63.424 62.300 -0.207 0.000 1.073 388 V CB -0.670 30.988 31.823 -0.275 0.000 0.699 388 V HN 0.371 nan 8.190 nan 0.000 0.463 389 I N 2.263 122.746 120.570 -0.146 0.000 2.179 389 I HA -0.196 3.973 4.170 -0.002 0.000 0.242 389 I C 2.176 178.240 176.117 -0.089 0.000 1.088 389 I CA 2.205 63.447 61.300 -0.098 0.000 1.357 389 I CB -1.707 36.198 38.000 -0.158 0.000 1.051 389 I HN 0.489 nan 8.210 nan 0.000 0.409 390 N N 0.867 119.495 118.700 -0.120 0.000 2.398 390 N HA 0.015 4.754 4.740 -0.002 0.000 0.188 390 N C -0.441 175.029 175.510 -0.067 0.000 1.122 390 N CA -0.059 52.937 53.050 -0.090 0.000 0.866 390 N CB 0.085 38.510 38.487 -0.104 0.000 0.970 390 N HN 0.260 nan 8.380 nan 0.000 0.462 391 N N 1.566 120.227 118.700 -0.065 0.000 2.681 391 N HA -0.134 4.605 4.740 -0.002 0.000 0.259 391 N C -1.182 174.303 175.510 -0.043 0.000 1.066 391 N CA 1.094 54.121 53.050 -0.039 0.000 0.717 391 N CB -0.460 38.016 38.487 -0.018 0.000 0.885 391 N HN 0.298 nan 8.380 nan 0.000 0.547 392 K N -0.033 120.329 120.400 -0.064 0.000 2.480 392 K HA 0.587 4.906 4.320 -0.002 0.000 0.258 392 K C -2.333 174.238 176.600 -0.049 0.000 0.990 392 K CA -1.369 54.885 56.287 -0.054 0.000 0.857 392 K CB 2.175 34.633 32.500 -0.070 0.000 1.384 392 K HN -0.050 nan 8.250 nan 0.000 0.446 393 P HA 0.165 nan 4.420 nan 0.000 0.276 393 P C -0.131 177.191 177.300 0.037 0.000 1.252 393 P CA -0.526 62.583 63.100 0.015 0.000 0.802 393 P CB 0.737 32.452 31.700 0.026 0.000 1.035 394 V N -0.536 119.440 119.914 0.103 0.000 2.863 394 V HA 0.407 4.526 4.120 -0.002 0.000 0.307 394 V C 1.804 178.099 176.094 0.336 0.000 1.061 394 V CA -0.624 61.841 62.300 0.276 0.000 1.024 394 V CB 1.079 33.063 31.823 0.269 0.000 1.049 394 V HN 0.573 nan 8.190 nan 0.000 0.471 395 R N 0.824 121.621 120.500 0.495 0.000 2.193 395 R HA 0.097 4.436 4.340 -0.002 0.000 0.213 395 R C 0.652 177.077 176.300 0.208 0.000 1.055 395 R CA 1.080 57.298 56.100 0.198 0.000 0.995 395 R CB 0.116 30.415 30.300 -0.003 0.000 0.893 395 R HN 0.813 nan 8.270 nan 0.000 0.459 396 S N 2.599 118.510 115.700 0.353 0.000 2.222 396 S HA 0.318 4.787 4.470 -0.002 0.000 0.173 396 S C -2.511 172.286 174.600 0.327 0.000 1.466 396 S CA -1.224 57.219 58.200 0.406 0.000 1.184 396 S CB 1.632 65.163 63.200 0.552 0.000 1.168 396 S HN 0.256 nan 8.310 nan 0.000 0.475 397 P HA 0.226 nan 4.420 nan 0.000 0.277 397 P C 1.209 178.642 177.300 0.222 0.000 1.271 397 P CA -0.292 62.938 63.100 0.217 0.000 0.795 397 P CB 0.600 32.401 31.700 0.170 0.000 1.101 398 G N 0.752 109.665 108.800 0.188 0.000 2.475 398 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.220 398 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.220 398 G C 1.224 176.219 174.900 0.158 0.000 1.125 398 G CA 0.800 46.003 45.100 0.171 0.000 0.755 398 G HN 0.467 nan 8.290 nan 0.000 0.565 399 E N 0.092 120.394 120.200 0.171 0.000 2.153 399 E HA -0.037 4.312 4.350 -0.002 0.000 0.194 399 E C 2.262 178.977 176.600 0.192 0.000 0.988 399 E CA 1.202 57.723 56.400 0.201 0.000 0.811 399 E CB -0.121 29.747 29.700 0.281 0.000 0.746 399 E HN 0.554 nan 8.360 nan 0.000 0.466 400 E N 0.036 120.378 120.200 0.237 0.000 2.047 400 E HA -0.075 4.274 4.350 -0.002 0.000 0.191 400 E C 2.096 178.781 176.600 0.142 0.000 0.987 400 E CA 1.567 58.082 56.400 0.191 0.000 0.799 400 E CB -0.723 29.131 29.700 0.255 0.000 0.752 400 E HN 0.212 nan 8.360 nan 0.000 0.449 401 G N 0.668 109.632 108.800 0.273 0.000 2.408 401 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 401 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 401 G C 1.670 176.643 174.900 0.121 0.000 1.150 401 G CA 0.934 46.213 45.100 0.297 0.000 0.776 401 G HN 0.371 nan 8.290 nan 0.000 0.542 402 M N -0.073 119.562 119.600 0.059 0.000 2.175 402 M HA -0.070 4.409 4.480 -0.002 0.000 0.264 402 M C 2.595 178.837 176.300 -0.096 0.000 1.063 402 M CA 2.036 57.328 55.300 -0.014 0.000 1.119 402 M CB -0.054 32.539 32.600 -0.010 0.000 1.377 402 M HN 0.312 nan 8.290 nan 0.000 0.415 403 Q N 0.921 120.603 119.800 -0.197 0.000 2.084 403 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 403 Q C 1.355 177.292 176.000 -0.104 0.000 0.978 403 Q CA 2.416 58.043 55.803 -0.293 0.000 0.844 403 Q CB -0.388 27.837 28.738 -0.854 0.000 0.898 403 Q HN 0.525 nan 8.270 nan 0.000 0.426 404 D N -0.923 119.437 120.400 -0.067 0.000 2.117 404 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 404 D C 1.877 178.147 176.300 -0.051 0.000 0.987 404 D CA 1.397 55.377 54.000 -0.033 0.000 0.829 404 D CB -0.115 40.712 40.800 0.046 0.000 0.961 404 D HN 0.188 nan 8.370 nan 0.000 0.460 405 V N 1.005 120.898 119.914 -0.034 0.000 2.343 405 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 405 V C 2.496 178.550 176.094 -0.067 0.000 1.051 405 V CA 1.465 63.735 62.300 -0.050 0.000 1.036 405 V CB -0.334 31.473 31.823 -0.027 0.000 0.654 405 V HN 0.150 nan 8.190 nan 0.000 0.451 406 R N -0.469 119.983 120.500 -0.080 0.000 2.096 406 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 406 R C 2.284 178.642 176.300 0.097 0.000 1.127 406 R CA 1.323 57.353 56.100 -0.116 0.000 0.968 406 R CB -0.380 29.688 30.300 -0.388 0.000 0.861 406 R HN 0.434 nan 8.270 nan 0.000 0.440 407 L N 0.245 121.557 121.223 0.148 0.000 2.093 407 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 407 L C 2.347 179.158 176.870 -0.098 0.000 1.085 407 L CA 1.083 55.986 54.840 0.104 0.000 0.755 407 L CB -0.291 41.766 42.059 -0.003 0.000 0.904 407 L HN 0.176 nan 8.230 nan 0.000 0.435 408 I N -0.741 119.709 120.570 -0.198 0.000 2.315 408 I HA -0.254 3.915 4.170 -0.002 0.000 0.248 408 I C 2.622 178.520 176.117 -0.365 0.000 1.117 408 I CA 0.905 61.960 61.300 -0.408 0.000 1.404 408 I CB -0.207 37.545 38.000 -0.412 0.000 1.071 408 I HN 0.340 nan 8.210 nan 0.000 0.419 409 Q N 0.455 120.179 119.800 -0.126 0.000 2.167 409 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 409 Q C 2.402 178.428 176.000 0.044 0.000 0.970 409 Q CA 1.646 57.456 55.803 0.012 0.000 0.855 409 Q CB -0.376 28.377 28.738 0.025 0.000 0.911 409 Q HN 0.558 nan 8.270 nan 0.000 0.438 410 A N 0.705 123.553 122.820 0.046 0.000 1.898 410 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 410 A C 2.158 179.759 177.584 0.030 0.000 1.181 410 A CA 0.906 52.996 52.037 0.088 0.000 0.620 410 A CB -0.557 18.540 19.000 0.163 0.000 0.819 410 A HN 0.299 nan 8.150 nan 0.000 0.442 411 I N -1.740 118.790 120.570 -0.068 0.000 2.226 411 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 411 I C 2.312 178.447 176.117 0.029 0.000 1.100 411 I CA 1.259 62.512 61.300 -0.080 0.000 1.374 411 I CB -0.412 37.422 38.000 -0.278 0.000 1.057 411 I HN 0.335 nan 8.210 nan 0.000 0.413 412 Y N 0.815 121.106 120.300 -0.016 0.000 2.242 412 Y HA -0.219 4.330 4.550 -0.002 0.000 0.291 412 Y C 2.590 178.497 175.900 0.012 0.000 1.137 412 Y CA 1.091 59.185 58.100 -0.009 0.000 1.181 412 Y CB -0.729 37.718 38.460 -0.022 0.000 0.989 412 Y HN 0.260 nan 8.280 nan 0.000 0.527 413 E N -0.278 120.032 120.200 0.183 0.000 2.150 413 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 413 E C 2.236 178.897 176.600 0.101 0.000 0.985 413 E CA 0.864 57.335 56.400 0.119 0.000 0.814 413 E CB -0.059 29.700 29.700 0.098 0.000 0.752 413 E HN 0.373 nan 8.360 nan 0.000 0.466 414 A N 0.749 123.629 122.820 0.101 0.000 1.970 414 A HA 0.076 4.395 4.320 -0.002 0.000 0.216 414 A C 2.255 179.909 177.584 0.116 0.000 1.170 414 A CA 1.245 53.338 52.037 0.093 0.000 0.645 414 A CB -0.337 18.711 19.000 0.081 0.000 0.816 414 A HN 0.366 nan 8.150 nan 0.000 0.447 415 A N -0.087 122.816 122.820 0.138 0.000 1.897 415 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 415 A C 2.229 179.887 177.584 0.124 0.000 1.181 415 A CA 1.431 53.557 52.037 0.149 0.000 0.620 415 A CB -0.464 18.621 19.000 0.141 0.000 0.821 415 A HN 0.516 nan 8.150 nan 0.000 0.443 416 R N -0.091 120.469 120.500 0.101 0.000 2.081 416 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 416 R C 2.063 178.407 176.300 0.074 0.000 1.131 416 R CA 2.216 58.360 56.100 0.073 0.000 0.960 416 R CB -0.384 29.951 30.300 0.058 0.000 0.856 416 R HN 0.614 nan 8.270 nan 0.000 0.436 417 T N -4.098 110.501 114.554 0.076 0.000 3.044 417 T HA 0.199 4.548 4.350 -0.002 0.000 0.250 417 T C 1.281 176.023 174.700 0.070 0.000 1.081 417 T CA 0.498 62.637 62.100 0.065 0.000 1.040 417 T CB 0.562 69.463 68.868 0.055 0.000 0.962 417 T HN 0.422 nan 8.240 nan 0.000 0.506 418 G N 1.823 110.677 108.800 0.090 0.000 2.168 418 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.257 418 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.257 418 G C 0.105 175.043 174.900 0.062 0.000 0.997 418 G CA 0.071 45.225 45.100 0.091 0.000 0.708 418 G HN 0.643 nan 8.290 nan 0.000 0.520 419 R N 0.029 120.564 120.500 0.058 0.000 2.832 419 R HA 0.533 4.872 4.340 -0.002 0.000 0.271 419 R C -2.518 173.806 176.300 0.041 0.000 0.996 419 R CA -1.801 54.324 56.100 0.041 0.000 0.977 419 R CB 1.992 32.313 30.300 0.036 0.000 1.168 419 R HN 0.141 nan 8.270 nan 0.000 0.482 420 P HA 0.184 nan 4.420 nan 0.000 0.278 420 P C -0.654 176.654 177.300 0.013 0.000 1.238 420 P CA -0.332 62.778 63.100 0.016 0.000 0.794 420 P CB 1.073 32.774 31.700 0.001 0.000 0.955 421 V N 3.240 123.157 119.914 0.005 0.000 2.448 421 V HA 0.253 4.372 4.120 -0.002 0.000 0.295 421 V C 0.621 176.693 176.094 -0.036 0.000 1.025 421 V CA -0.839 61.467 62.300 0.011 0.000 0.859 421 V CB 1.310 33.158 31.823 0.042 0.000 0.988 421 V HN 0.621 nan 8.190 nan 0.000 0.431 422 N N 3.015 121.697 118.700 -0.029 0.000 2.470 422 N HA 0.091 4.830 4.740 -0.002 0.000 0.268 422 N C 0.588 176.011 175.510 -0.144 0.000 1.136 422 N CA 0.433 53.433 53.050 -0.084 0.000 0.961 422 N CB 1.677 40.143 38.487 -0.036 0.000 1.067 422 N HN 0.869 nan 8.380 nan 0.000 0.468 423 T N -0.715 113.598 114.554 -0.401 0.000 3.252 423 T HA 0.054 4.403 4.350 -0.002 0.000 0.286 423 T C 0.184 174.216 174.700 -1.114 0.000 1.013 423 T CA -0.554 60.917 62.100 -1.048 0.000 0.914 423 T CB -0.077 68.065 68.868 -1.210 0.000 1.131 423 T HN 0.288 nan 8.240 nan 0.000 0.529 424 D N 2.134 122.243 120.400 -0.484 0.000 2.767 424 D HA 0.101 4.740 4.640 -0.002 0.000 0.231 424 D C 0.254 176.491 176.300 -0.106 0.000 1.105 424 D CA -0.815 53.007 54.000 -0.298 0.000 1.024 424 D CB -0.537 40.175 40.800 -0.147 0.000 1.123 424 D HN 0.760 nan 8.370 nan 0.000 0.470 425 W N 0.664 121.978 121.300 0.023 0.000 3.330 425 W HA 0.449 5.108 4.660 -0.001 0.000 0.348 425 W C 1.069 177.624 176.519 0.060 0.000 1.205 425 W CA -0.683 56.684 57.345 0.036 0.000 1.841 425 W CB -0.766 28.712 29.460 0.030 0.000 1.084 425 W HN 0.183 nan 8.180 nan 0.000 0.665 426 G N 0.957 109.909 108.800 0.253 0.000 2.212 426 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.255 426 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.255 426 G C -0.362 174.707 174.900 0.282 0.000 1.062 426 G CA -0.031 45.191 45.100 0.204 0.000 0.815 426 G HN 0.572 nan 8.290 nan 0.000 0.497 427 Y N 0.264 120.724 120.300 0.266 0.000 2.377 427 Y HA 0.498 5.047 4.550 -0.002 0.000 0.330 427 Y C 0.133 176.116 175.900 0.138 0.000 1.108 427 Y CA -0.508 57.730 58.100 0.230 0.000 1.308 427 Y CB 1.178 39.826 38.460 0.312 0.000 1.216 427 Y HN 0.221 nan 8.280 nan 0.000 0.518 428 V N 7.944 127.481 119.914 -0.628 0.000 2.444 428 V HA 0.336 4.455 4.120 -0.002 0.000 0.294 428 V C -0.454 175.126 176.094 -0.856 0.000 1.022 428 V CA -1.082 60.899 62.300 -0.533 0.000 0.850 428 V CB 1.353 33.029 31.823 -0.244 0.000 0.992 428 V HN 0.649 nan 8.190 nan 0.000 0.426 429 R N 3.537 123.630 120.500 -0.678 0.000 2.345 429 R HA 0.198 4.537 4.340 -0.002 0.000 0.331 429 R C 0.056 176.114 176.300 -0.404 0.000 1.067 429 R CA -0.077 55.653 56.100 -0.617 0.000 0.962 429 R CB 0.081 29.804 30.300 -0.960 0.000 0.987 429 R HN 0.734 nan 8.270 nan 0.000 0.451 430 Q N 3.264 122.897 119.800 -0.278 0.000 2.286 430 Q HA 0.304 4.643 4.340 -0.002 0.000 0.267 430 Q C 0.899 176.814 176.000 -0.142 0.000 1.028 430 Q CA 1.417 57.121 55.803 -0.164 0.000 0.901 430 Q CB 0.722 29.405 28.738 -0.091 0.000 1.183 430 Q HN 0.824 nan 8.270 nan 0.000 0.392 431 G N 2.546 111.272 108.800 -0.124 0.000 2.176 431 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.253 431 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.253 431 G C 0.559 175.379 174.900 -0.133 0.000 0.979 431 G CA 0.029 45.071 45.100 -0.097 0.000 0.641 431 G HN 1.776 nan 8.290 nan 0.000 0.530 432 G N -1.827 106.838 108.800 -0.225 0.000 2.756 432 G HA2 0.183 4.142 3.960 -0.002 0.000 0.678 432 G HA3 0.183 4.142 3.960 -0.002 0.000 0.678 432 G C -0.148 174.538 174.900 -0.357 0.000 1.349 432 G CA -0.032 44.919 45.100 -0.248 0.000 0.847 432 G HN 1.204 nan 8.290 nan 0.000 0.548 433 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 433 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 433 Y CA 0.000 58.014 58.100 -0.143 0.000 1.940 433 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758