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 3h4l_1_B DATA FIRST_RESID 37 DATA SEQUENCE QINDIDVHRI TSGQVITDLT TAVKELVDNS IDANANQIEI IFKDYGLESI DATA SEQUENCE ECSDNGDGID PSNYEFLALK HYTSKIAKFQ DVAKVQTLGF RGEALSSLCG DATA SEQUENCE IAKLSVITTT SPPKADKLEY DMVGHITSKT TTSRNKGTTV LVSQLFHNLP DATA SEQUENCE VRQKEFSKTF KRQFTKCLTV IQGYAIINAA IKFSVWNITP KGKKNLILST DATA SEQUENCE MRNSSMRKNI SSVFGAGGMR GLEEVDLVLD LNPFKNRMLX XXXXXXXXLD DATA SEQUENCE LDYKIRVKGY ISQNSFGCGR NSKDRQFIYV NKRPVEYSTL LKCCNEVYKT DATA SEQUENCE FNNVQFPAVF LNLELPMSLI DXXXXPDKRV ILLHNERAVI DIFKTTLSDY DATA SEQUENCE YNRQELA 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 37 Q HA 0.000 nan 4.340 nan 0.000 0.214 37 Q C 0.000 176.005 176.000 0.009 0.000 1.003 37 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 37 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 38 I N 3.508 124.084 120.570 0.010 0.000 2.297 38 I HA 0.391 4.562 4.170 0.002 0.000 0.291 38 I C -0.639 175.488 176.117 0.017 0.000 1.033 38 I CA -0.965 60.343 61.300 0.014 0.000 1.253 38 I CB 1.237 39.246 38.000 0.015 0.000 1.396 38 I HN 0.338 nan 8.210 nan 0.000 0.476 39 N N 4.850 123.562 118.700 0.020 0.000 2.424 39 N HA 0.048 4.789 4.740 0.002 0.000 0.257 39 N C 0.669 176.199 175.510 0.033 0.000 1.250 39 N CA -0.395 52.669 53.050 0.022 0.000 0.946 39 N CB 0.770 39.271 38.487 0.023 0.000 1.175 39 N HN 0.452 nan 8.380 nan 0.000 0.477 40 D N 0.732 121.148 120.400 0.026 0.000 2.158 40 D HA -0.132 4.509 4.640 0.002 0.000 0.197 40 D C 1.796 178.155 176.300 0.098 0.000 0.995 40 D CA 1.036 55.058 54.000 0.037 0.000 0.846 40 D CB -0.006 40.790 40.800 -0.007 0.000 0.941 40 D HN 0.503 nan 8.370 nan 0.000 0.456 41 I N 1.019 121.649 120.570 0.100 0.000 2.226 41 I HA -0.215 3.957 4.170 0.002 0.000 0.245 41 I C 1.887 178.089 176.117 0.142 0.000 1.100 41 I CA 0.976 62.369 61.300 0.156 0.000 1.374 41 I CB -0.170 37.904 38.000 0.122 0.000 1.057 41 I HN -0.050 nan 8.210 nan 0.000 0.413 42 D N 0.730 121.180 120.400 0.084 0.000 2.084 42 D HA -0.144 4.497 4.640 0.002 0.000 0.194 42 D C 2.363 178.698 176.300 0.059 0.000 0.990 42 D CA 1.321 55.352 54.000 0.052 0.000 0.826 42 D CB -0.237 40.583 40.800 0.034 0.000 0.971 42 D HN 0.154 nan 8.370 nan 0.000 0.453 43 V N 1.289 121.251 119.914 0.079 0.000 2.324 43 V HA -0.289 3.832 4.120 0.002 0.000 0.250 43 V C 2.420 178.594 176.094 0.134 0.000 1.060 43 V CA 2.080 64.433 62.300 0.089 0.000 1.042 43 V CB -0.763 31.115 31.823 0.092 0.000 0.650 43 V HN 0.270 nan 8.190 nan 0.000 0.450 44 H N 0.343 119.462 119.070 0.082 0.000 2.389 44 H HA -0.119 4.438 4.556 0.002 0.000 0.299 44 H C 2.406 177.780 175.328 0.078 0.000 1.081 44 H CA 2.155 58.265 56.048 0.104 0.000 1.345 44 H CB -0.185 29.656 29.762 0.131 0.000 1.393 44 H HN 0.269 nan 8.280 nan 0.000 0.520 45 R N -0.099 120.320 120.500 -0.136 0.000 2.070 45 R HA -0.070 4.271 4.340 0.002 0.000 0.233 45 R C 2.412 178.646 176.300 -0.109 0.000 1.137 45 R CA 1.834 57.822 56.100 -0.188 0.000 0.945 45 R CB -0.232 30.022 30.300 -0.077 0.000 0.845 45 R HN 0.396 nan 8.270 nan 0.000 0.430 46 I N -0.019 120.525 120.570 -0.044 0.000 2.179 46 I HA -0.263 3.909 4.170 0.002 0.000 0.242 46 I C 2.141 178.250 176.117 -0.014 0.000 1.088 46 I CA 1.578 62.862 61.300 -0.025 0.000 1.357 46 I CB -0.424 37.573 38.000 -0.005 0.000 1.051 46 I HN 0.259 nan 8.210 nan 0.000 0.409 47 T N 0.330 114.891 114.554 0.011 0.000 2.708 47 T HA -0.175 4.176 4.350 0.002 0.000 0.266 47 T C 2.057 176.771 174.700 0.023 0.000 1.037 47 T CA 1.873 63.995 62.100 0.037 0.000 1.146 47 T CB -0.442 68.481 68.868 0.091 0.000 0.865 47 T HN 0.533 nan 8.240 nan 0.000 0.435 48 S N 1.407 117.098 115.700 -0.014 0.000 2.419 48 S HA -0.005 4.466 4.470 0.002 0.000 0.233 48 S C 2.347 176.956 174.600 0.015 0.000 1.016 48 S CA 1.105 59.297 58.200 -0.013 0.000 0.974 48 S CB -0.995 62.137 63.200 -0.113 0.000 0.786 48 S HN 0.541 nan 8.310 nan 0.000 0.492 49 G N 0.848 109.647 108.800 -0.001 0.000 2.471 49 G HA2 -0.075 3.886 3.960 0.002 0.000 0.219 49 G HA3 -0.075 3.886 3.960 0.002 0.000 0.219 49 G C 1.474 176.372 174.900 -0.003 0.000 1.125 49 G CA 0.395 45.502 45.100 0.013 0.000 0.775 49 G HN 0.614 nan 8.290 nan 0.000 0.548 50 Q N -0.467 119.334 119.800 0.001 0.000 2.331 50 Q HA 0.098 4.439 4.340 0.002 0.000 0.203 50 Q C 2.580 178.591 176.000 0.020 0.000 0.944 50 Q CA 0.342 56.145 55.803 0.001 0.000 0.892 50 Q CB 0.259 29.000 28.738 0.007 0.000 0.983 50 Q HN 0.410 nan 8.270 nan 0.000 0.482 51 V N 0.475 120.410 119.914 0.036 0.000 2.379 51 V HA -0.065 4.056 4.120 0.002 0.000 0.243 51 V C 0.917 177.047 176.094 0.060 0.000 1.035 51 V CA 0.886 63.213 62.300 0.044 0.000 1.035 51 V CB 0.210 32.060 31.823 0.046 0.000 0.673 51 V HN 0.264 nan 8.190 nan 0.000 0.457 52 I N 2.133 122.758 120.570 0.092 0.000 2.316 52 I HA 0.142 4.313 4.170 0.002 0.000 0.286 52 I C 1.749 177.996 176.117 0.217 0.000 1.107 52 I CA 0.186 61.572 61.300 0.144 0.000 1.219 52 I CB -0.281 37.808 38.000 0.149 0.000 1.455 52 I HN 0.346 nan 8.210 nan 0.000 0.498 53 T N 1.395 116.017 114.554 0.115 0.000 2.746 53 T HA -0.081 4.270 4.350 0.002 0.000 0.267 53 T C 0.494 175.239 174.700 0.075 0.000 1.039 53 T CA 1.081 63.201 62.100 0.034 0.000 1.142 53 T CB -0.111 68.760 68.868 0.005 0.000 0.866 53 T HN 0.554 nan 8.240 nan 0.000 0.444 54 D N -0.877 119.648 120.400 0.208 0.000 2.759 54 D HA 0.321 4.962 4.640 0.002 0.000 0.321 54 D C 0.704 177.081 176.300 0.128 0.000 1.267 54 D CA -0.865 53.281 54.000 0.243 0.000 0.933 54 D CB 0.508 41.349 40.800 0.068 0.000 1.431 54 D HN -0.029 nan 8.370 nan 0.000 0.504 55 L N 0.025 121.226 121.223 -0.037 0.000 2.042 55 L HA -0.093 4.249 4.340 0.002 0.000 0.210 55 L C 1.839 178.772 176.870 0.103 0.000 1.076 55 L CA 2.510 57.337 54.840 -0.022 0.000 0.749 55 L CB -1.114 40.980 42.059 0.059 0.000 0.893 55 L HN 0.642 nan 8.230 nan 0.000 0.432 56 T N -1.186 113.436 114.554 0.113 0.000 2.720 56 T HA -0.176 4.175 4.350 0.002 0.000 0.268 56 T C 1.718 176.481 174.700 0.106 0.000 1.037 56 T CA 1.952 64.123 62.100 0.118 0.000 1.144 56 T CB -0.520 68.401 68.868 0.090 0.000 0.864 56 T HN 0.469 nan 8.240 nan 0.000 0.444 57 T N 1.962 116.569 114.554 0.088 0.000 2.746 57 T HA -0.005 4.346 4.350 0.002 0.000 0.267 57 T C 2.423 177.166 174.700 0.071 0.000 1.039 57 T CA 1.110 63.259 62.100 0.081 0.000 1.142 57 T CB -0.574 68.341 68.868 0.078 0.000 0.866 57 T HN 0.433 nan 8.240 nan 0.000 0.444 58 A N 1.158 124.010 122.820 0.054 0.000 1.883 58 A HA -0.092 4.229 4.320 0.002 0.000 0.217 58 A C 2.595 180.196 177.584 0.029 0.000 1.186 58 A CA 1.625 53.673 52.037 0.019 0.000 0.624 58 A CB -1.134 17.846 19.000 -0.035 0.000 0.822 58 A HN 0.357 nan 8.150 nan 0.000 0.444 59 V N 0.086 120.038 119.914 0.064 0.000 2.343 59 V HA -0.300 3.821 4.120 0.002 0.000 0.247 59 V C 2.459 178.585 176.094 0.052 0.000 1.051 59 V CA 2.375 64.714 62.300 0.066 0.000 1.036 59 V CB -0.745 31.167 31.823 0.149 0.000 0.654 59 V HN 0.539 nan 8.190 nan 0.000 0.451 60 K N -0.290 120.174 120.400 0.107 0.000 2.020 60 K HA -0.221 4.100 4.320 0.002 0.000 0.212 60 K C 2.252 178.897 176.600 0.076 0.000 1.050 60 K CA 1.743 58.125 56.287 0.158 0.000 0.929 60 K CB -0.258 32.358 32.500 0.193 0.000 0.714 60 K HN 0.452 nan 8.250 nan 0.000 0.443 61 E N 0.840 121.073 120.200 0.056 0.000 2.085 61 E HA -0.194 4.157 4.350 0.002 0.000 0.194 61 E C 2.144 178.742 176.600 -0.003 0.000 0.994 61 E CA 1.102 57.520 56.400 0.030 0.000 0.801 61 E CB -0.232 29.481 29.700 0.022 0.000 0.743 61 E HN 0.344 nan 8.360 nan 0.000 0.453 62 L N 0.219 121.430 121.223 -0.020 0.000 2.044 62 L HA -0.126 4.215 4.340 0.002 0.000 0.205 62 L C 2.612 179.443 176.870 -0.065 0.000 1.075 62 L CA 0.634 55.449 54.840 -0.041 0.000 0.747 62 L CB -0.567 41.464 42.059 -0.047 0.000 0.903 62 L HN -0.032 nan 8.230 nan 0.000 0.435 63 V N -0.007 119.837 119.914 -0.117 0.000 2.255 63 V HA -0.317 3.804 4.120 0.002 0.000 0.247 63 V C 2.182 178.170 176.094 -0.176 0.000 1.051 63 V CA 2.050 64.224 62.300 -0.210 0.000 1.018 63 V CB -0.546 30.939 31.823 -0.563 0.000 0.641 63 V HN 0.412 nan 8.190 nan 0.000 0.445 64 D N 0.252 120.574 120.400 -0.129 0.000 2.116 64 D HA -0.171 4.470 4.640 0.002 0.000 0.193 64 D C 2.077 178.383 176.300 0.009 0.000 0.998 64 D CA 1.405 55.413 54.000 0.012 0.000 0.836 64 D CB -0.455 40.397 40.800 0.086 0.000 0.951 64 D HN 0.371 nan 8.370 nan 0.000 0.449 65 N N -0.038 118.657 118.700 -0.008 0.000 2.120 65 N HA -0.075 4.666 4.740 0.002 0.000 0.188 65 N C 1.875 177.376 175.510 -0.014 0.000 1.024 65 N CA 0.698 53.745 53.050 -0.006 0.000 0.852 65 N CB -0.372 38.108 38.487 -0.013 0.000 1.003 65 N HN 0.025 nan 8.380 nan 0.000 0.424 66 S N 1.083 116.764 115.700 -0.032 0.000 2.348 66 S HA 0.015 4.486 4.470 0.002 0.000 0.221 66 S C 2.105 176.684 174.600 -0.035 0.000 1.033 66 S CA 0.655 58.829 58.200 -0.043 0.000 1.010 66 S CB -0.210 62.949 63.200 -0.069 0.000 0.891 66 S HN 0.268 nan 8.310 nan 0.000 0.442 67 I N 1.905 122.462 120.570 -0.021 0.000 2.208 67 I HA -0.220 3.951 4.170 0.002 0.000 0.245 67 I C 1.863 177.991 176.117 0.017 0.000 1.097 67 I CA 1.177 62.483 61.300 0.010 0.000 1.363 67 I CB -0.496 37.548 38.000 0.073 0.000 1.051 67 I HN 0.189 nan 8.210 nan 0.000 0.413 68 D N 1.145 121.557 120.400 0.021 0.000 2.218 68 D HA -0.106 4.535 4.640 0.002 0.000 0.204 68 D C 1.929 178.234 176.300 0.008 0.000 0.976 68 D CA 1.281 55.293 54.000 0.020 0.000 0.853 68 D CB -0.015 40.797 40.800 0.021 0.000 0.939 68 D HN 0.370 nan 8.370 nan 0.000 0.481 69 A N 0.549 123.368 122.820 -0.001 0.000 2.302 69 A HA -0.009 4.312 4.320 0.002 0.000 0.219 69 A C 0.301 177.878 177.584 -0.010 0.000 1.243 69 A CA -0.135 51.899 52.037 -0.005 0.000 0.856 69 A CB -0.271 18.724 19.000 -0.009 0.000 0.893 69 A HN 0.121 nan 8.150 nan 0.000 0.491 70 N N -1.337 117.357 118.700 -0.010 0.000 2.756 70 N HA -0.164 4.578 4.740 0.002 0.000 0.248 70 N C 0.112 175.604 175.510 -0.029 0.000 1.062 70 N CA 0.899 53.941 53.050 -0.014 0.000 0.696 70 N CB -1.681 36.800 38.487 -0.009 0.000 0.946 70 N HN 0.764 nan 8.380 nan 0.000 0.548 71 A N 0.739 123.532 122.820 -0.046 0.000 2.304 71 A HA 0.564 4.885 4.320 0.002 0.000 0.301 71 A C 1.180 178.708 177.584 -0.093 0.000 1.132 71 A CA -0.096 51.898 52.037 -0.071 0.000 0.819 71 A CB 0.447 19.390 19.000 -0.094 0.000 1.094 71 A HN 0.452 nan 8.150 nan 0.000 0.492 72 N N -0.064 118.577 118.700 -0.099 0.000 2.171 72 N HA 0.105 4.846 4.740 0.002 0.000 0.212 72 N C -0.123 175.294 175.510 -0.156 0.000 1.184 72 N CA 0.028 53.014 53.050 -0.108 0.000 0.888 72 N CB 0.546 38.995 38.487 -0.065 0.000 1.038 72 N HN 0.627 nan 8.380 nan 0.000 0.517 73 Q N 0.597 120.296 119.800 -0.168 0.000 2.292 73 Q HA 0.515 4.856 4.340 0.002 0.000 0.270 73 Q C -1.647 174.215 176.000 -0.229 0.000 1.024 73 Q CA -0.509 55.183 55.803 -0.185 0.000 0.768 73 Q CB 1.539 30.218 28.738 -0.098 0.000 1.250 73 Q HN 0.227 nan 8.270 nan 0.000 0.447 74 I N 2.797 123.157 120.570 -0.349 0.000 2.447 74 I HA 0.370 4.541 4.170 0.002 0.000 0.287 74 I C -0.696 175.356 176.117 -0.109 0.000 1.023 74 I CA -0.523 60.599 61.300 -0.297 0.000 1.083 74 I CB 2.104 39.778 38.000 -0.543 0.000 1.245 74 I HN 0.550 nan 8.210 nan 0.000 0.434 75 E N 7.380 127.575 120.200 -0.008 0.000 2.187 75 E HA 0.636 4.987 4.350 0.002 0.000 0.268 75 E C -1.484 175.173 176.600 0.094 0.000 0.896 75 E CA -0.640 55.816 56.400 0.094 0.000 0.766 75 E CB 2.014 31.779 29.700 0.109 0.000 1.142 75 E HN 0.507 nan 8.360 nan 0.000 0.408 76 I N 5.759 126.422 120.570 0.155 0.000 2.447 76 I HA 0.380 4.551 4.170 0.002 0.000 0.287 76 I C -0.553 175.644 176.117 0.133 0.000 1.023 76 I CA -0.706 60.635 61.300 0.068 0.000 1.083 76 I CB 1.617 39.662 38.000 0.076 0.000 1.245 76 I HN 0.455 nan 8.210 nan 0.000 0.434 77 I N 6.122 126.692 120.570 0.000 0.000 2.382 77 I HA 0.374 4.545 4.170 0.002 0.000 0.286 77 I C -0.885 175.207 176.117 -0.041 0.000 1.002 77 I CA -0.423 60.930 61.300 0.088 0.000 1.135 77 I CB 1.316 39.341 38.000 0.042 0.000 1.288 77 I HN 0.329 nan 8.210 nan 0.000 0.448 78 F N 5.374 125.422 119.950 0.164 0.000 2.404 78 F HA 0.444 4.973 4.527 0.002 0.000 0.339 78 F C 0.452 176.267 175.800 0.025 0.000 1.105 78 F CA -0.568 57.516 58.000 0.139 0.000 1.087 78 F CB 1.272 40.419 39.000 0.245 0.000 1.143 78 F HN 0.201 nan 8.300 nan 0.000 0.491 79 K N 1.790 122.296 120.400 0.176 0.000 2.307 79 K HA 0.183 4.504 4.320 0.002 0.000 0.263 79 K C -0.824 175.790 176.600 0.023 0.000 0.973 79 K CA -0.685 55.631 56.287 0.049 0.000 0.846 79 K CB 1.257 33.767 32.500 0.016 0.000 1.100 79 K HN 0.652 nan 8.250 nan 0.000 0.438 80 D N 2.810 123.158 120.400 -0.087 0.000 2.697 80 D HA -0.246 4.395 4.640 0.002 0.000 0.238 80 D C -0.786 175.495 176.300 -0.031 0.000 1.152 80 D CA 0.880 54.804 54.000 -0.125 0.000 0.666 80 D CB -1.037 39.694 40.800 -0.115 0.000 1.037 80 D HN 0.724 nan 8.370 nan 0.000 0.423 81 Y N -2.007 118.261 120.300 -0.053 0.000 4.538 81 Y HA -0.273 4.278 4.550 0.002 0.000 0.225 81 Y C 1.956 178.003 175.900 0.246 0.000 1.074 81 Y CA 1.995 60.002 58.100 -0.154 0.000 1.942 81 Y CB -1.516 36.841 38.460 -0.172 0.000 1.618 81 Y HN 0.736 nan 8.280 nan 0.000 0.642 82 G N -1.877 107.219 108.800 0.493 0.000 2.307 82 G HA2 -0.311 3.650 3.960 0.002 0.000 0.210 82 G HA3 -0.311 3.650 3.960 0.002 0.000 0.210 82 G C 0.986 176.152 174.900 0.443 0.000 1.005 82 G CA 0.068 45.550 45.100 0.636 0.000 0.634 82 G HN 0.401 nan 8.290 nan 0.000 0.496 83 L N 0.419 121.719 121.223 0.130 0.000 2.043 83 L HA -0.013 4.328 4.340 0.002 0.000 0.212 83 L C 2.576 179.483 176.870 0.063 0.000 1.075 83 L CA 2.279 57.084 54.840 -0.057 0.000 0.752 83 L CB -0.256 41.588 42.059 -0.357 0.000 0.891 83 L HN 0.428 nan 8.230 nan 0.000 0.432 84 E N -0.045 120.183 120.200 0.047 0.000 2.075 84 E HA -0.014 4.337 4.350 0.002 0.000 0.190 84 E C 0.446 177.079 176.600 0.055 0.000 0.969 84 E CA 0.811 57.230 56.400 0.031 0.000 0.815 84 E CB 0.462 30.160 29.700 -0.003 0.000 0.776 84 E HN 0.456 nan 8.360 nan 0.000 0.457 85 S N -1.460 114.292 115.700 0.088 0.000 2.645 85 S HA 0.359 4.830 4.470 0.002 0.000 0.268 85 S C -1.219 173.412 174.600 0.051 0.000 1.110 85 S CA -0.755 57.478 58.200 0.056 0.000 0.823 85 S CB 0.230 63.432 63.200 0.004 0.000 1.091 85 S HN 0.275 nan 8.310 nan 0.000 0.466 86 I N 0.484 121.031 120.570 -0.038 0.000 2.569 86 I HA 0.676 4.847 4.170 0.002 0.000 0.290 86 I C -1.285 174.728 176.117 -0.174 0.000 1.088 86 I CA -0.309 60.873 61.300 -0.197 0.000 1.047 86 I CB 1.827 39.681 38.000 -0.243 0.000 1.237 86 I HN 0.984 nan 8.210 nan 0.000 0.421 87 E N 7.048 127.124 120.200 -0.207 0.000 2.210 87 E HA 0.404 4.755 4.350 0.002 0.000 0.266 87 E C -2.003 174.524 176.600 -0.122 0.000 0.883 87 E CA -0.700 55.624 56.400 -0.127 0.000 0.761 87 E CB 2.047 31.696 29.700 -0.085 0.000 1.156 87 E HN 0.724 nan 8.360 nan 0.000 0.412 88 C N 3.744 122.993 119.300 -0.086 0.000 2.301 88 C HA 0.631 5.092 4.460 0.002 0.000 0.323 88 C C -0.707 174.256 174.990 -0.045 0.000 1.265 88 C CA -0.194 58.786 59.018 -0.063 0.000 1.503 88 C CB 0.156 27.858 27.740 -0.063 0.000 2.195 88 C HN 0.654 nan 8.230 nan 0.000 0.477 89 S N 3.976 119.657 115.700 -0.032 0.000 2.473 89 S HA 0.696 5.167 4.470 0.002 0.000 0.307 89 S C -0.892 173.682 174.600 -0.044 0.000 1.094 89 S CA -0.470 57.711 58.200 -0.032 0.000 1.070 89 S CB 1.354 64.541 63.200 -0.021 0.000 1.019 89 S HN 0.941 nan 8.310 nan 0.000 0.480 90 D N 0.588 120.960 120.400 -0.048 0.000 2.559 90 D HA 0.390 5.031 4.640 0.002 0.000 0.250 90 D C -0.406 175.865 176.300 -0.049 0.000 1.135 90 D CA -0.867 53.093 54.000 -0.065 0.000 0.955 90 D CB 0.461 41.216 40.800 -0.074 0.000 1.442 90 D HN 0.305 nan 8.370 nan 0.000 0.471 91 N N -0.566 118.102 118.700 -0.054 0.000 2.389 91 N HA 0.264 5.005 4.740 0.002 0.000 0.260 91 N C 0.504 175.994 175.510 -0.033 0.000 1.191 91 N CA -0.555 52.472 53.050 -0.038 0.000 0.885 91 N CB 0.557 39.020 38.487 -0.039 0.000 1.162 91 N HN 0.522 nan 8.380 nan 0.000 0.512 92 G N 0.178 108.958 108.800 -0.033 0.000 2.525 92 G HA2 0.015 3.976 3.960 0.002 0.000 0.276 92 G HA3 0.015 3.976 3.960 0.002 0.000 0.276 92 G C 0.307 175.201 174.900 -0.011 0.000 1.388 92 G CA -0.329 44.757 45.100 -0.024 0.000 1.050 92 G HN 0.099 nan 8.290 nan 0.000 0.520 93 D N -0.005 120.391 120.400 -0.006 0.000 2.351 93 D HA 0.165 4.806 4.640 0.002 0.000 0.216 93 D C 1.673 177.980 176.300 0.011 0.000 0.968 93 D CA 1.458 55.459 54.000 0.001 0.000 0.899 93 D CB -0.373 40.428 40.800 0.001 0.000 0.907 93 D HN 0.911 nan 8.370 nan 0.000 0.514 94 G N 0.223 109.032 108.800 0.015 0.000 2.828 94 G HA2 -0.251 3.710 3.960 0.002 0.000 0.463 94 G HA3 -0.251 3.710 3.960 0.002 0.000 0.463 94 G C -0.423 174.508 174.900 0.052 0.000 1.394 94 G CA -0.505 44.616 45.100 0.035 0.000 0.862 94 G HN 0.218 nan 8.290 nan 0.000 0.540 95 I N 0.709 121.336 120.570 0.096 0.000 2.359 95 I HA 0.249 4.420 4.170 0.002 0.000 0.294 95 I C 0.233 176.407 176.117 0.096 0.000 0.987 95 I CA -0.711 60.663 61.300 0.123 0.000 1.225 95 I CB 1.658 39.785 38.000 0.212 0.000 1.366 95 I HN 0.574 nan 8.210 nan 0.000 0.466 96 D N 8.433 128.846 120.400 0.022 0.000 2.450 96 D HA 0.047 4.688 4.640 0.002 0.000 0.247 96 D C -1.684 174.463 176.300 -0.255 0.000 1.162 96 D CA -1.627 52.331 54.000 -0.071 0.000 0.879 96 D CB 1.599 42.372 40.800 -0.046 0.000 1.163 96 D HN 0.218 nan 8.370 nan 0.000 0.472 97 P HA -0.173 nan 4.420 nan 0.000 0.218 97 P C 1.240 178.120 177.300 -0.699 0.000 1.146 97 P CA 1.363 63.776 63.100 -1.143 0.000 0.820 97 P CB 0.100 31.429 31.700 -0.617 0.000 0.778 98 S N -2.126 113.409 115.700 -0.276 0.000 2.481 98 S HA -0.065 4.406 4.470 0.002 0.000 0.231 98 S C 1.641 176.287 174.600 0.078 0.000 0.996 98 S CA 0.913 59.075 58.200 -0.064 0.000 0.942 98 S CB -1.206 61.982 63.200 -0.020 0.000 0.768 98 S HN 0.269 nan 8.310 nan 0.000 0.520 99 N N -0.187 118.537 118.700 0.040 0.000 2.392 99 N HA 0.166 4.907 4.740 0.002 0.000 0.177 99 N C 1.028 176.704 175.510 0.277 0.000 1.066 99 N CA 0.225 53.386 53.050 0.186 0.000 0.895 99 N CB -0.160 38.398 38.487 0.119 0.000 0.988 99 N HN 0.453 nan 8.380 nan 0.000 0.457 100 Y N 1.685 122.048 120.300 0.105 0.000 2.029 100 Y HA -0.353 4.198 4.550 0.002 0.000 0.269 100 Y C 2.457 178.386 175.900 0.048 0.000 1.201 100 Y CA 1.056 59.205 58.100 0.082 0.000 1.115 100 Y CB -0.143 38.324 38.460 0.011 0.000 0.945 100 Y HN 0.196 nan 8.280 nan 0.000 0.497 101 E N -0.335 119.911 120.200 0.076 0.000 2.204 101 E HA -0.183 4.168 4.350 0.002 0.000 0.195 101 E C 0.672 176.895 176.600 -0.627 0.000 0.990 101 E CA 1.009 57.203 56.400 -0.342 0.000 0.821 101 E CB -0.092 29.200 29.700 -0.681 0.000 0.750 101 E HN 0.439 nan 8.360 nan 0.000 0.477 102 F N -1.100 118.822 119.950 -0.047 0.000 2.683 102 F HA 0.158 4.686 4.527 0.002 0.000 0.306 102 F C 1.106 176.675 175.800 -0.385 0.000 1.102 102 F CA -0.429 57.357 58.000 -0.357 0.000 1.244 102 F CB 0.254 38.971 39.000 -0.471 0.000 1.029 102 F HN -0.009 nan 8.300 nan 0.000 0.545 103 L N 1.184 122.380 121.223 -0.045 0.000 2.017 103 L HA 0.033 4.374 4.340 0.002 0.000 0.208 103 L C 2.074 178.799 176.870 -0.241 0.000 1.073 103 L CA 1.960 56.741 54.840 -0.099 0.000 0.745 103 L CB -0.500 41.547 42.059 -0.020 0.000 0.894 103 L HN 0.127 nan 8.230 nan 0.000 0.432 104 A N -1.643 120.962 122.820 -0.359 0.000 2.500 104 A HA 0.351 4.673 4.320 0.002 0.000 0.267 104 A C 0.490 177.940 177.584 -0.223 0.000 1.290 104 A CA -0.433 51.395 52.037 -0.349 0.000 0.928 104 A CB -0.420 18.229 19.000 -0.585 0.000 1.066 104 A HN 0.248 nan 8.150 nan 0.000 0.516 105 L N 0.401 121.472 121.223 -0.252 0.000 2.417 105 L HA 0.246 4.587 4.340 0.002 0.000 0.268 105 L C 0.478 177.263 176.870 -0.141 0.000 1.158 105 L CA -0.268 54.456 54.840 -0.193 0.000 0.819 105 L CB 0.869 42.782 42.059 -0.245 0.000 1.112 105 L HN 0.165 nan 8.230 nan 0.000 0.458 106 K N 1.322 121.617 120.400 -0.175 0.000 2.174 106 K HA 0.151 4.472 4.320 0.002 0.000 0.275 106 K C -0.286 176.122 176.600 -0.320 0.000 1.015 106 K CA -0.562 55.552 56.287 -0.288 0.000 0.933 106 K CB 0.588 32.772 32.500 -0.527 0.000 1.025 106 K HN 0.469 nan 8.250 nan 0.000 0.463 107 H N 3.939 122.894 119.070 -0.192 0.000 2.742 107 H HA 0.092 4.649 4.556 0.002 0.000 0.302 107 H C -1.319 173.869 175.328 -0.232 0.000 1.069 107 H CA 0.271 56.259 56.048 -0.099 0.000 1.446 107 H CB 0.151 29.899 29.762 -0.023 0.000 1.462 107 H HN 0.507 nan 8.280 nan 0.000 0.499 108 Y N 3.549 123.655 120.300 -0.322 0.000 2.346 108 Y HA 0.047 4.598 4.550 0.002 0.000 0.332 108 Y C 1.670 177.366 175.900 -0.340 0.000 0.985 108 Y CA -0.989 56.983 58.100 -0.212 0.000 1.112 108 Y CB 2.034 40.457 38.460 -0.061 0.000 1.170 108 Y HN 0.553 nan 8.280 nan 0.000 0.447 109 T N 0.280 114.779 114.554 -0.092 0.000 2.620 109 T HA -0.306 4.046 4.350 0.002 0.000 0.267 109 T C 2.171 176.850 174.700 -0.035 0.000 1.044 109 T CA 2.344 64.392 62.100 -0.087 0.000 1.161 109 T CB -0.220 68.649 68.868 0.001 0.000 0.862 109 T HN 0.736 nan 8.240 nan 0.000 0.438 110 S N 0.876 116.583 115.700 0.011 0.000 2.380 110 S HA -0.240 4.231 4.470 0.002 0.000 0.229 110 S C 2.273 176.903 174.600 0.050 0.000 1.043 110 S CA 2.455 60.665 58.200 0.017 0.000 1.038 110 S CB -0.428 62.764 63.200 -0.014 0.000 0.872 110 S HN 0.694 nan 8.310 nan 0.000 0.456 111 K N 0.676 121.138 120.400 0.103 0.000 2.262 111 K HA 0.327 4.648 4.320 0.002 0.000 0.200 111 K C 1.922 178.665 176.600 0.238 0.000 1.049 111 K CA 0.937 57.333 56.287 0.181 0.000 0.979 111 K CB -0.638 32.037 32.500 0.291 0.000 0.773 111 K HN 0.503 nan 8.250 nan 0.000 0.474 112 I N 1.263 121.868 120.570 0.059 0.000 2.286 112 I HA -0.052 4.119 4.170 0.002 0.000 0.245 112 I C 2.841 179.057 176.117 0.165 0.000 1.104 112 I CA 1.385 62.694 61.300 0.014 0.000 1.397 112 I CB -1.137 36.692 38.000 -0.285 0.000 1.072 112 I HN 0.362 nan 8.210 nan 0.000 0.417 113 A N 0.979 123.846 122.820 0.078 0.000 2.131 113 A HA -0.194 4.127 4.320 0.002 0.000 0.220 113 A C 2.223 179.863 177.584 0.093 0.000 1.158 113 A CA 1.925 54.005 52.037 0.071 0.000 0.665 113 A CB -0.902 18.117 19.000 0.031 0.000 0.795 113 A HN 0.473 nan 8.150 nan 0.000 0.460 114 K N -0.948 119.526 120.400 0.124 0.000 2.522 114 K HA 0.442 4.763 4.320 0.002 0.000 0.194 114 K C -0.189 176.344 176.600 -0.112 0.000 1.026 114 K CA 0.124 56.412 56.287 0.002 0.000 1.119 114 K CB -0.792 31.679 32.500 -0.049 0.000 0.856 114 K HN 0.409 nan 8.250 nan 0.000 0.513 115 F N 0.194 120.154 119.950 0.017 0.000 2.522 115 F HA 0.286 4.814 4.527 0.002 0.000 0.324 115 F C 1.631 177.435 175.800 0.007 0.000 1.077 115 F CA -0.865 57.150 58.000 0.024 0.000 0.944 115 F CB 2.382 41.394 39.000 0.020 0.000 1.175 115 F HN 0.038 nan 8.300 nan 0.000 0.468 116 Q N 0.123 120.026 119.800 0.171 0.000 1.990 116 Q HA -0.136 4.205 4.340 0.002 0.000 0.200 116 Q C 0.044 176.102 176.000 0.098 0.000 0.980 116 Q CA 1.148 57.011 55.803 0.099 0.000 0.832 116 Q CB -0.035 28.746 28.738 0.071 0.000 0.897 116 Q HN 0.454 nan 8.270 nan 0.000 0.427 117 D N 0.781 121.249 120.400 0.114 0.000 2.494 117 D HA 0.104 4.745 4.640 0.002 0.000 0.217 117 D C 0.738 177.052 176.300 0.024 0.000 1.153 117 D CA -0.082 53.950 54.000 0.054 0.000 0.954 117 D CB 1.177 41.997 40.800 0.033 0.000 1.034 117 D HN -0.120 nan 8.370 nan 0.000 0.518 118 V N 3.386 123.310 119.914 0.016 0.000 2.343 118 V HA -0.243 3.878 4.120 0.002 0.000 0.247 118 V C 2.518 178.555 176.094 -0.094 0.000 1.051 118 V CA 2.009 64.286 62.300 -0.038 0.000 1.036 118 V CB -0.534 31.281 31.823 -0.014 0.000 0.654 118 V HN 0.599 nan 8.190 nan 0.000 0.451 119 A N 0.223 123.007 122.820 -0.061 0.000 1.883 119 A HA -0.310 4.011 4.320 0.002 0.000 0.217 119 A C 2.226 179.754 177.584 -0.093 0.000 1.186 119 A CA 2.528 54.525 52.037 -0.068 0.000 0.624 119 A CB -0.528 18.446 19.000 -0.042 0.000 0.822 119 A HN 0.497 nan 8.150 nan 0.000 0.444 120 K N 0.130 120.476 120.400 -0.090 0.000 1.973 120 K HA -0.138 4.183 4.320 0.002 0.000 0.212 120 K C 1.868 178.350 176.600 -0.197 0.000 1.047 120 K CA 2.302 58.524 56.287 -0.109 0.000 0.937 120 K CB -0.919 31.537 32.500 -0.073 0.000 0.721 120 K HN 0.465 nan 8.250 nan 0.000 0.440 121 V N -0.637 119.096 119.914 -0.302 0.000 2.380 121 V HA -0.258 3.863 4.120 0.002 0.000 0.251 121 V C 1.870 177.749 176.094 -0.358 0.000 1.063 121 V CA 2.020 63.997 62.300 -0.538 0.000 1.055 121 V CB -0.967 30.315 31.823 -0.902 0.000 0.657 121 V HN 0.367 nan 8.190 nan 0.000 0.455 122 Q N 0.836 120.467 119.800 -0.281 0.000 2.515 122 Q HA 0.005 4.347 4.340 0.002 0.000 0.214 122 Q C 1.659 177.614 176.000 -0.076 0.000 0.971 122 Q CA 1.164 56.853 55.803 -0.189 0.000 0.952 122 Q CB -0.078 28.545 28.738 -0.192 0.000 0.999 122 Q HN 0.981 nan 8.270 nan 0.000 0.524 123 T N -4.658 109.845 114.554 -0.085 0.000 3.043 123 T HA 0.243 4.594 4.350 0.002 0.000 0.272 123 T C 1.007 175.682 174.700 -0.042 0.000 0.990 123 T CA -0.282 61.788 62.100 -0.051 0.000 0.897 123 T CB 0.187 69.020 68.868 -0.059 0.000 1.111 123 T HN 0.122 nan 8.240 nan 0.000 0.529 124 L N 0.819 121.998 121.223 -0.074 0.000 2.667 124 L HA 0.603 4.944 4.340 0.002 0.000 0.232 124 L C 1.351 178.241 176.870 0.033 0.000 1.138 124 L CA -0.001 54.793 54.840 -0.076 0.000 0.921 124 L CB 0.106 41.984 42.059 -0.302 0.000 1.180 124 L HN 0.630 nan 8.230 nan 0.000 0.487 125 G N -1.552 107.310 108.800 0.102 0.000 2.564 125 G HA2 0.074 4.035 3.960 0.002 0.000 0.139 125 G HA3 0.074 4.035 3.960 0.002 0.000 0.139 125 G C -0.412 174.615 174.900 0.212 0.000 1.147 125 G CA -0.566 44.576 45.100 0.071 0.000 1.031 125 G HN -0.110 nan 8.290 nan 0.000 0.482 126 F N 0.852 120.829 119.950 0.046 0.000 3.097 126 F HA -0.197 4.331 4.527 0.002 0.000 0.278 126 F C 1.134 176.913 175.800 -0.035 0.000 0.917 126 F CA 1.205 59.218 58.000 0.022 0.000 0.962 126 F CB -1.241 37.808 39.000 0.081 0.000 0.964 126 F HN 0.383 nan 8.300 nan 0.000 0.668 127 R N 0.365 120.914 120.500 0.082 0.000 2.457 127 R HA 0.577 4.918 4.340 0.002 0.000 0.284 127 R C 1.131 177.438 176.300 0.013 0.000 1.024 127 R CA -0.037 56.083 56.100 0.034 0.000 1.025 127 R CB 1.088 31.398 30.300 0.018 0.000 1.063 127 R HN 0.347 nan 8.270 nan 0.000 0.493 128 G N 1.538 110.342 108.800 0.006 0.000 2.601 128 G HA2 -0.336 3.625 3.960 0.002 0.000 0.261 128 G HA3 -0.336 3.625 3.960 0.002 0.000 0.261 128 G C 0.177 175.083 174.900 0.011 0.000 1.289 128 G CA 0.419 45.522 45.100 0.005 0.000 0.920 128 G HN 0.727 nan 8.290 nan 0.000 0.571 129 E N -0.985 119.222 120.200 0.012 0.000 2.603 129 E HA 0.368 4.719 4.350 0.002 0.000 0.218 129 E C 2.346 178.957 176.600 0.017 0.000 0.878 129 E CA 0.529 56.941 56.400 0.021 0.000 1.348 129 E CB 0.479 30.197 29.700 0.031 0.000 1.318 129 E HN 0.721 nan 8.360 nan 0.000 0.673 130 A N 1.786 124.610 122.820 0.007 0.000 1.828 130 A HA -0.142 4.179 4.320 0.002 0.000 0.215 130 A C 2.075 179.648 177.584 -0.019 0.000 1.203 130 A CA 1.057 53.094 52.037 0.001 0.000 0.614 130 A CB -0.794 18.205 19.000 -0.000 0.000 0.844 130 A HN 0.137 nan 8.150 nan 0.000 0.445 131 L N -0.443 120.750 121.223 -0.049 0.000 2.079 131 L HA -0.177 4.164 4.340 0.002 0.000 0.210 131 L C 2.873 179.688 176.870 -0.091 0.000 1.081 131 L CA 1.657 56.439 54.840 -0.097 0.000 0.752 131 L CB -0.615 41.349 42.059 -0.159 0.000 0.896 131 L HN 0.505 nan 8.230 nan 0.000 0.433 132 S N -0.882 114.784 115.700 -0.056 0.000 2.399 132 S HA -0.153 4.318 4.470 0.002 0.000 0.231 132 S C 2.179 176.835 174.600 0.094 0.000 1.022 132 S CA 1.648 59.844 58.200 -0.005 0.000 0.983 132 S CB 0.058 63.260 63.200 0.002 0.000 0.803 132 S HN 0.389 nan 8.310 nan 0.000 0.480 133 S N 0.898 116.634 115.700 0.060 0.000 2.388 133 S HA 0.216 4.687 4.470 0.002 0.000 0.223 133 S C 1.649 176.267 174.600 0.029 0.000 1.034 133 S CA 0.457 58.692 58.200 0.059 0.000 0.963 133 S CB -0.236 62.992 63.200 0.046 0.000 0.827 133 S HN 0.418 nan 8.310 nan 0.000 0.481 134 L N 0.647 121.875 121.223 0.009 0.000 2.353 134 L HA -0.121 4.220 4.340 0.002 0.000 0.220 134 L C 2.232 179.110 176.870 0.013 0.000 1.133 134 L CA 0.470 55.305 54.840 -0.008 0.000 0.798 134 L CB -0.511 41.528 42.059 -0.033 0.000 0.922 134 L HN 0.425 nan 8.230 nan 0.000 0.445 135 C N -0.412 118.908 119.300 0.035 0.000 2.466 135 C HA -0.019 4.442 4.460 0.002 0.000 0.278 135 C C 2.877 177.944 174.990 0.129 0.000 1.288 135 C CA 0.901 59.969 59.018 0.084 0.000 1.722 135 C CB -1.173 26.625 27.740 0.097 0.000 2.017 135 C HN 0.687 nan 8.230 nan 0.000 0.488 136 G N 1.122 109.969 108.800 0.079 0.000 2.402 136 G HA2 -0.097 3.864 3.960 0.002 0.000 0.216 136 G HA3 -0.097 3.864 3.960 0.002 0.000 0.216 136 G C 0.973 175.843 174.900 -0.050 0.000 1.162 136 G CA 1.291 46.321 45.100 -0.117 0.000 0.777 136 G HN 0.613 nan 8.290 nan 0.000 0.539 137 I N -1.896 118.672 120.570 -0.005 0.000 3.889 137 I HA 0.777 4.949 4.170 0.002 0.000 0.332 137 I C 0.377 176.557 176.117 0.104 0.000 1.493 137 I CA -1.351 59.977 61.300 0.048 0.000 1.158 137 I CB 0.182 38.266 38.000 0.140 0.000 1.117 137 I HN 0.216 nan 8.210 nan 0.000 0.411 138 A N 0.155 123.066 122.820 0.151 0.000 2.493 138 A HA 0.770 5.091 4.320 0.002 0.000 0.300 138 A C -1.295 176.351 177.584 0.103 0.000 1.152 138 A CA -0.918 51.209 52.037 0.152 0.000 0.643 138 A CB 1.013 20.003 19.000 -0.017 0.000 1.316 138 A HN 0.010 nan 8.150 nan 0.000 0.469 139 K N 0.685 121.091 120.400 0.009 0.000 2.293 139 K HA 0.548 4.869 4.320 0.002 0.000 0.267 139 K C -1.537 175.063 176.600 0.001 0.000 1.010 139 K CA -0.335 55.941 56.287 -0.019 0.000 0.875 139 K CB 1.456 33.905 32.500 -0.084 0.000 1.106 139 K HN 0.524 nan 8.250 nan 0.000 0.450 140 L N 1.671 122.917 121.223 0.038 0.000 2.296 140 L HA 0.382 4.723 4.340 0.002 0.000 0.286 140 L C -0.659 176.271 176.870 0.100 0.000 1.023 140 L CA 0.186 55.057 54.840 0.052 0.000 0.812 140 L CB 1.577 43.660 42.059 0.039 0.000 1.223 140 L HN 0.482 nan 8.230 nan 0.000 0.421 141 S N 3.113 118.845 115.700 0.054 0.000 2.542 141 S HA 0.879 5.350 4.470 0.002 0.000 0.293 141 S C -1.220 173.397 174.600 0.028 0.000 1.089 141 S CA -0.600 57.616 58.200 0.027 0.000 0.961 141 S CB 2.146 65.327 63.200 -0.031 0.000 1.062 141 S HN 0.404 nan 8.310 nan 0.000 0.483 142 V N 2.884 122.799 119.914 0.002 0.000 2.841 142 V HA 0.568 4.689 4.120 0.002 0.000 0.310 142 V C -1.136 174.909 176.094 -0.081 0.000 1.090 142 V CA -0.550 61.744 62.300 -0.010 0.000 0.930 142 V CB 1.878 33.740 31.823 0.065 0.000 1.014 142 V HN 0.820 nan 8.190 nan 0.000 0.425 143 I N 3.142 123.675 120.570 -0.062 0.000 2.439 143 I HA 0.599 4.770 4.170 0.002 0.000 0.285 143 I C -0.232 175.863 176.117 -0.038 0.000 1.021 143 I CA -0.007 61.251 61.300 -0.070 0.000 1.091 143 I CB 2.071 40.037 38.000 -0.057 0.000 1.242 143 I HN 0.695 nan 8.210 nan 0.000 0.439 144 T N 3.182 117.721 114.554 -0.026 0.000 2.838 144 T HA 0.686 5.037 4.350 0.002 0.000 0.292 144 T C -1.204 173.539 174.700 0.072 0.000 1.113 144 T CA -0.384 61.737 62.100 0.034 0.000 1.008 144 T CB 2.226 71.142 68.868 0.080 0.000 1.259 144 T HN 0.604 nan 8.240 nan 0.000 0.520 145 T N 0.367 114.965 114.554 0.074 0.000 3.393 145 T HA 0.439 4.790 4.350 0.002 0.000 0.359 145 T C 0.164 174.892 174.700 0.047 0.000 1.380 145 T CA 0.100 62.241 62.100 0.068 0.000 1.132 145 T CB 0.857 69.748 68.868 0.039 0.000 1.284 145 T HN 0.804 nan 8.240 nan 0.000 0.477 146 T N 0.440 115.018 114.554 0.040 0.000 3.174 146 T HA 0.441 4.792 4.350 0.002 0.000 0.269 146 T C 0.513 175.219 174.700 0.009 0.000 1.017 146 T CA -0.017 62.094 62.100 0.018 0.000 0.899 146 T CB 0.168 69.040 68.868 0.007 0.000 1.077 146 T HN 0.556 nan 8.240 nan 0.000 0.552 147 S N 2.942 118.650 115.700 0.013 0.000 2.777 147 S HA 0.342 4.813 4.470 0.002 0.000 0.140 147 S C -3.047 171.558 174.600 0.009 0.000 1.233 147 S CA -0.906 57.298 58.200 0.007 0.000 1.157 147 S CB 0.720 63.923 63.200 0.005 0.000 1.600 147 S HN 0.192 nan 8.310 nan 0.000 0.432 148 P HA 0.243 nan 4.420 nan 0.000 0.268 148 P C -2.150 175.151 177.300 0.002 0.000 1.208 148 P CA -0.676 62.426 63.100 0.004 0.000 0.777 148 P CB 0.287 31.987 31.700 0.000 0.000 0.875 149 P HA 0.137 nan 4.420 nan 0.000 0.262 149 P C 0.289 177.591 177.300 0.002 0.000 1.304 149 P CA 0.119 63.219 63.100 -0.001 0.000 0.859 149 P CB 0.452 32.150 31.700 -0.004 0.000 1.310 150 K N 1.360 121.764 120.400 0.007 0.000 2.416 150 K HA 0.432 4.754 4.320 0.002 0.000 0.283 150 K C -0.495 176.118 176.600 0.022 0.000 1.037 150 K CA -0.158 56.136 56.287 0.012 0.000 0.995 150 K CB 0.258 32.766 32.500 0.014 0.000 0.938 150 K HN 0.034 nan 8.250 nan 0.000 0.475 151 A N 4.037 126.869 122.820 0.021 0.000 2.569 151 A HA 0.528 4.849 4.320 0.002 0.000 0.290 151 A C -1.632 175.965 177.584 0.022 0.000 1.136 151 A CA -0.937 51.117 52.037 0.029 0.000 0.710 151 A CB 1.380 20.385 19.000 0.008 0.000 1.303 151 A HN 0.779 nan 8.150 nan 0.000 0.413 152 D N 0.146 120.552 120.400 0.011 0.000 2.527 152 D HA 0.474 5.115 4.640 0.002 0.000 0.233 152 D C -1.159 175.057 176.300 -0.140 0.000 1.063 152 D CA -0.345 53.620 54.000 -0.059 0.000 0.880 152 D CB 2.292 43.056 40.800 -0.059 0.000 1.457 152 D HN 0.494 nan 8.370 nan 0.000 0.475 153 K N 1.736 122.035 120.400 -0.168 0.000 2.413 153 K HA 0.529 4.851 4.320 0.002 0.000 0.257 153 K C -1.400 175.043 176.600 -0.262 0.000 0.946 153 K CA -0.512 55.668 56.287 -0.179 0.000 0.823 153 K CB 0.888 33.312 32.500 -0.126 0.000 1.109 153 K HN 0.307 nan 8.250 nan 0.000 0.427 154 L N 3.472 124.502 121.223 -0.322 0.000 2.346 154 L HA 0.473 4.814 4.340 0.002 0.000 0.276 154 L C -0.376 176.244 176.870 -0.417 0.000 1.006 154 L CA -0.882 53.671 54.840 -0.478 0.000 0.817 154 L CB 1.874 43.512 42.059 -0.701 0.000 1.272 154 L HN 0.552 nan 8.230 nan 0.000 0.421 155 E N 2.784 122.713 120.200 -0.452 0.000 2.165 155 E HA 0.364 4.715 4.350 0.002 0.000 0.266 155 E C -1.534 174.842 176.600 -0.373 0.000 0.889 155 E CA -0.468 55.759 56.400 -0.288 0.000 0.756 155 E CB 2.061 31.645 29.700 -0.194 0.000 1.131 155 E HN 0.309 nan 8.360 nan 0.000 0.411 156 Y N 1.458 121.692 120.300 -0.111 0.000 2.360 156 Y HA 0.130 4.681 4.550 0.002 0.000 0.337 156 Y C 0.884 176.757 175.900 -0.044 0.000 1.039 156 Y CA -0.982 57.061 58.100 -0.095 0.000 1.109 156 Y CB 1.090 39.508 38.460 -0.070 0.000 1.201 156 Y HN 0.424 nan 8.280 nan 0.000 0.458 157 D N 0.855 121.338 120.400 0.139 0.000 2.447 157 D HA 0.009 4.650 4.640 0.002 0.000 0.265 157 D C 1.308 177.708 176.300 0.167 0.000 1.250 157 D CA -0.553 53.523 54.000 0.127 0.000 1.046 157 D CB 0.473 41.351 40.800 0.130 0.000 1.095 157 D HN 0.678 nan 8.370 nan 0.000 0.555 158 M N -0.568 119.137 119.600 0.174 0.000 2.337 158 M HA -0.117 4.364 4.480 0.002 0.000 0.261 158 M C 0.719 177.205 176.300 0.309 0.000 1.067 158 M CA 1.292 56.726 55.300 0.223 0.000 1.074 158 M CB 0.054 32.783 32.600 0.216 0.000 1.395 158 M HN 0.271 nan 8.290 nan 0.000 0.431 159 V N -0.263 119.778 119.914 0.213 0.000 3.483 159 V HA 0.280 4.401 4.120 0.002 0.000 0.301 159 V C 1.132 177.269 176.094 0.072 0.000 1.389 159 V CA 0.914 63.279 62.300 0.109 0.000 1.101 159 V CB 0.200 32.076 31.823 0.088 0.000 0.971 159 V HN 0.771 nan 8.190 nan 0.000 0.434 160 G N 0.417 109.291 108.800 0.122 0.000 2.194 160 G HA2 -0.293 3.668 3.960 0.002 0.000 0.236 160 G HA3 -0.293 3.668 3.960 0.002 0.000 0.236 160 G C 0.218 175.259 174.900 0.235 0.000 0.987 160 G CA 0.370 45.525 45.100 0.092 0.000 0.635 160 G HN 0.733 nan 8.290 nan 0.000 0.520 161 H N 0.938 120.078 119.070 0.117 0.000 2.652 161 H HA 0.585 5.142 4.556 0.002 0.000 0.349 161 H C 0.792 176.155 175.328 0.058 0.000 1.099 161 H CA -0.598 55.494 56.048 0.073 0.000 1.417 161 H CB 0.293 30.076 29.762 0.035 0.000 1.457 161 H HN 0.222 nan 8.280 nan 0.000 0.568 162 I N 5.489 125.669 120.570 -0.649 0.000 2.329 162 I HA -0.027 4.144 4.170 0.002 0.000 0.295 162 I C 1.201 176.831 176.117 -0.811 0.000 1.109 162 I CA 0.126 61.008 61.300 -0.697 0.000 1.297 162 I CB 0.729 38.409 38.000 -0.534 0.000 1.433 162 I HN 0.813 nan 8.210 nan 0.000 0.509 163 T N 0.702 114.955 114.554 -0.502 0.000 3.035 163 T HA -0.012 4.339 4.350 0.002 0.000 0.268 163 T C 0.635 175.201 174.700 -0.222 0.000 1.109 163 T CA 0.390 62.314 62.100 -0.294 0.000 1.119 163 T CB -0.095 68.691 68.868 -0.136 0.000 0.900 163 T HN 0.625 nan 8.240 nan 0.000 0.503 164 S N -0.412 115.128 115.700 -0.266 0.000 2.583 164 S HA 0.422 4.893 4.470 0.002 0.000 0.294 164 S C -1.477 172.981 174.600 -0.237 0.000 1.121 164 S CA -1.174 56.905 58.200 -0.201 0.000 0.910 164 S CB 1.704 64.817 63.200 -0.145 0.000 1.102 164 S HN 0.376 nan 8.310 nan 0.000 0.451 165 K N 2.388 122.675 120.400 -0.188 0.000 2.394 165 K HA 0.611 4.932 4.320 0.002 0.000 0.260 165 K C -1.136 175.390 176.600 -0.124 0.000 0.967 165 K CA -0.259 55.916 56.287 -0.186 0.000 0.855 165 K CB 1.452 33.865 32.500 -0.146 0.000 1.101 165 K HN 0.746 nan 8.250 nan 0.000 0.433 166 T N 2.535 117.013 114.554 -0.126 0.000 2.829 166 T HA 0.226 4.577 4.350 0.002 0.000 0.280 166 T C -0.542 174.117 174.700 -0.068 0.000 0.999 166 T CA -0.523 61.525 62.100 -0.087 0.000 0.983 166 T CB 1.593 70.409 68.868 -0.087 0.000 0.968 166 T HN 0.481 nan 8.240 nan 0.000 0.446 167 T N 4.005 118.533 114.554 -0.044 0.000 2.870 167 T HA 0.534 4.885 4.350 0.002 0.000 0.300 167 T C 0.207 174.888 174.700 -0.031 0.000 0.989 167 T CA -0.191 61.892 62.100 -0.027 0.000 1.139 167 T CB 0.466 69.324 68.868 -0.016 0.000 0.920 167 T HN 0.704 nan 8.240 nan 0.000 0.537 168 T N 1.061 115.600 114.554 -0.026 0.000 2.648 168 T HA 0.655 5.006 4.350 0.002 0.000 0.304 168 T C -0.773 173.917 174.700 -0.017 0.000 1.312 168 T CA -1.007 61.076 62.100 -0.027 0.000 1.023 168 T CB 1.539 70.384 68.868 -0.038 0.000 1.612 168 T HN 0.666 nan 8.240 nan 0.000 0.487 169 S N 0.187 115.876 115.700 -0.019 0.000 2.599 169 S HA 0.951 5.422 4.470 0.002 0.000 0.287 169 S C -1.144 173.446 174.600 -0.016 0.000 1.105 169 S CA -0.963 57.229 58.200 -0.013 0.000 0.899 169 S CB 2.367 65.559 63.200 -0.013 0.000 1.100 169 S HN 1.180 nan 8.310 nan 0.000 0.482 170 R N 0.361 120.854 120.500 -0.011 0.000 3.112 170 R HA 0.386 4.727 4.340 0.002 0.000 0.271 170 R C -1.678 174.617 176.300 -0.009 0.000 1.008 170 R CA -0.825 55.267 56.100 -0.013 0.000 0.903 170 R CB -0.216 30.074 30.300 -0.017 0.000 1.267 170 R HN 0.532 nan 8.270 nan 0.000 0.514 171 N N 1.428 120.121 118.700 -0.011 0.000 2.260 171 N HA 0.018 4.759 4.740 0.002 0.000 0.230 171 N C -0.542 174.964 175.510 -0.007 0.000 1.323 171 N CA -0.300 52.745 53.050 -0.009 0.000 0.897 171 N CB 0.394 38.874 38.487 -0.011 0.000 1.146 171 N HN 0.517 nan 8.380 nan 0.000 0.460 172 K N 0.014 120.410 120.400 -0.006 0.000 2.527 172 K HA 0.187 4.509 4.320 0.002 0.000 0.278 172 K C 0.480 177.075 176.600 -0.007 0.000 0.981 172 K CA 0.731 57.016 56.287 -0.004 0.000 1.009 172 K CB -0.179 32.317 32.500 -0.006 0.000 0.895 172 K HN 0.730 nan 8.250 nan 0.000 0.493 173 G N 1.377 110.176 108.800 -0.002 0.000 2.316 173 G HA2 -0.029 3.932 3.960 0.002 0.000 0.349 173 G HA3 -0.029 3.932 3.960 0.002 0.000 0.349 173 G C -1.296 173.604 174.900 0.000 0.000 1.274 173 G CA -0.642 44.454 45.100 -0.007 0.000 1.018 173 G HN 0.615 nan 8.290 nan 0.000 0.486 174 T N -0.023 114.526 114.554 -0.008 0.000 2.916 174 T HA 0.732 5.084 4.350 0.002 0.000 0.305 174 T C -0.866 173.822 174.700 -0.019 0.000 1.119 174 T CA -0.246 61.851 62.100 -0.005 0.000 1.008 174 T CB 2.076 70.947 68.868 0.005 0.000 1.129 174 T HN 0.814 nan 8.240 nan 0.000 0.480 175 T N 2.053 116.594 114.554 -0.022 0.000 2.847 175 T HA 0.556 4.907 4.350 0.002 0.000 0.291 175 T C -0.551 174.131 174.700 -0.030 0.000 0.998 175 T CA -0.491 61.591 62.100 -0.031 0.000 0.967 175 T CB 0.963 69.810 68.868 -0.036 0.000 0.954 175 T HN 0.387 nan 8.240 nan 0.000 0.441 176 V N 4.629 124.522 119.914 -0.034 0.000 2.398 176 V HA 0.577 4.698 4.120 0.002 0.000 0.286 176 V C -0.520 175.547 176.094 -0.045 0.000 1.026 176 V CA -0.882 61.398 62.300 -0.032 0.000 0.868 176 V CB 1.551 33.353 31.823 -0.033 0.000 0.982 176 V HN 0.680 nan 8.190 nan 0.000 0.443 177 L N 6.409 127.609 121.223 -0.038 0.000 2.319 177 L HA 0.664 5.005 4.340 0.002 0.000 0.281 177 L C -0.598 176.248 176.870 -0.041 0.000 1.005 177 L CA -0.015 54.797 54.840 -0.047 0.000 0.828 177 L CB 1.758 43.790 42.059 -0.045 0.000 1.227 177 L HN 0.446 nan 8.230 nan 0.000 0.415 178 V N 4.646 124.529 119.914 -0.051 0.000 2.347 178 V HA 0.694 4.815 4.120 0.002 0.000 0.280 178 V C 0.040 176.110 176.094 -0.040 0.000 1.021 178 V CA -0.108 62.163 62.300 -0.049 0.000 0.847 178 V CB 1.316 33.099 31.823 -0.066 0.000 0.990 178 V HN 0.922 nan 8.190 nan 0.000 0.444 179 S N 3.458 119.137 115.700 -0.035 0.000 2.599 179 S HA 0.624 5.095 4.470 0.002 0.000 0.294 179 S C -0.353 174.235 174.600 -0.020 0.000 1.094 179 S CA -0.692 57.495 58.200 -0.023 0.000 0.931 179 S CB 1.840 65.020 63.200 -0.032 0.000 1.093 179 S HN 0.712 nan 8.310 nan 0.000 0.488 180 Q N -0.091 119.715 119.800 0.009 0.000 2.452 180 Q HA -0.177 4.164 4.340 0.002 0.000 0.318 180 Q C -0.685 175.369 176.000 0.091 0.000 1.386 180 Q CA 0.234 56.063 55.803 0.044 0.000 0.872 180 Q CB -1.507 27.206 28.738 -0.042 0.000 1.151 180 Q HN 0.686 nan 8.270 nan 0.000 0.417 181 L N 0.175 121.409 121.223 0.019 0.000 2.499 181 L HA 0.037 4.378 4.340 0.002 0.000 0.273 181 L C 0.303 177.114 176.870 -0.097 0.000 1.195 181 L CA 0.993 55.706 54.840 -0.211 0.000 0.882 181 L CB -0.146 41.649 42.059 -0.440 0.000 1.133 181 L HN 0.394 nan 8.230 nan 0.000 0.483 182 F N 3.168 123.175 119.950 0.095 0.000 3.057 182 F HA -0.282 4.246 4.527 0.002 0.000 0.287 182 F C 1.501 177.316 175.800 0.026 0.000 0.834 182 F CA 1.296 59.312 58.000 0.027 0.000 1.147 182 F CB -2.702 36.312 39.000 0.022 0.000 1.245 182 F HN 0.897 nan 8.300 nan 0.000 0.509 183 H N 0.291 119.456 119.070 0.158 0.000 2.518 183 H HA -0.024 4.533 4.556 0.002 0.000 0.289 183 H C 1.284 176.673 175.328 0.101 0.000 1.051 183 H CA 1.791 57.907 56.048 0.114 0.000 1.280 183 H CB -0.101 29.702 29.762 0.068 0.000 1.380 183 H HN 0.372 nan 8.280 nan 0.000 0.566 184 N N 0.639 118.999 118.700 -0.566 0.000 2.401 184 N HA 0.124 4.865 4.740 0.002 0.000 0.264 184 N C -0.644 174.782 175.510 -0.139 0.000 1.238 184 N CA -0.250 52.574 53.050 -0.376 0.000 0.889 184 N CB 0.209 38.387 38.487 -0.516 0.000 1.196 184 N HN 0.449 nan 8.380 nan 0.000 0.511 185 L N 0.217 121.413 121.223 -0.046 0.000 2.511 185 L HA 0.350 4.691 4.340 0.002 0.000 0.252 185 L C -1.838 175.037 176.870 0.008 0.000 1.542 185 L CA -1.421 53.404 54.840 -0.025 0.000 0.822 185 L CB 2.048 44.082 42.059 -0.041 0.000 1.050 185 L HN -0.182 nan 8.230 nan 0.000 0.516 186 P HA -0.259 nan 4.420 nan 0.000 0.219 186 P C 1.804 179.125 177.300 0.034 0.000 1.161 186 P CA 1.401 64.522 63.100 0.035 0.000 0.909 186 P CB 0.341 32.054 31.700 0.022 0.000 0.793 187 V N -0.584 119.334 119.914 0.006 0.000 2.261 187 V HA -0.260 3.861 4.120 0.002 0.000 0.246 187 V C 2.643 178.733 176.094 -0.005 0.000 1.047 187 V CA 2.283 64.583 62.300 -0.001 0.000 1.015 187 V CB -1.062 30.749 31.823 -0.020 0.000 0.642 187 V HN 0.032 nan 8.190 nan 0.000 0.446 188 R N -0.100 120.365 120.500 -0.059 0.000 2.081 188 R HA -0.206 4.136 4.340 0.002 0.000 0.235 188 R C 2.466 178.789 176.300 0.038 0.000 1.131 188 R CA 1.936 57.959 56.100 -0.128 0.000 0.960 188 R CB -0.414 29.630 30.300 -0.428 0.000 0.856 188 R HN 0.669 nan 8.270 nan 0.000 0.436 189 Q N 0.605 120.492 119.800 0.145 0.000 2.061 189 Q HA -0.263 4.078 4.340 0.002 0.000 0.204 189 Q C 1.967 178.122 176.000 0.259 0.000 0.984 189 Q CA 2.059 58.050 55.803 0.313 0.000 0.846 189 Q CB -0.114 28.781 28.738 0.263 0.000 0.902 189 Q HN 0.292 nan 8.270 nan 0.000 0.421 190 K N -0.071 120.420 120.400 0.152 0.000 2.063 190 K HA -0.203 4.118 4.320 0.002 0.000 0.208 190 K C 2.073 178.755 176.600 0.137 0.000 1.048 190 K CA 1.542 57.898 56.287 0.115 0.000 0.928 190 K CB 0.003 32.547 32.500 0.073 0.000 0.713 190 K HN 0.189 nan 8.250 nan 0.000 0.442 191 E N 0.068 120.352 120.200 0.139 0.000 2.153 191 E HA -0.179 4.172 4.350 0.002 0.000 0.194 191 E C 1.753 178.510 176.600 0.261 0.000 0.988 191 E CA 0.740 57.229 56.400 0.147 0.000 0.811 191 E CB -0.216 29.539 29.700 0.092 0.000 0.746 191 E HN 0.297 nan 8.360 nan 0.000 0.466 192 F N 1.615 121.644 119.950 0.131 0.000 2.171 192 F HA -0.144 4.385 4.527 0.002 0.000 0.300 192 F C 2.312 178.245 175.800 0.222 0.000 1.090 192 F CA 1.185 59.305 58.000 0.200 0.000 1.293 192 F CB -0.479 38.681 39.000 0.267 0.000 1.013 192 F HN -0.116 nan 8.300 nan 0.000 0.486 193 S N 0.534 116.307 115.700 0.122 0.000 2.383 193 S HA -0.172 4.300 4.470 0.002 0.000 0.227 193 S C 1.679 176.384 174.600 0.176 0.000 1.026 193 S CA 1.417 59.603 58.200 -0.023 0.000 0.981 193 S CB -0.380 62.796 63.200 -0.039 0.000 0.818 193 S HN 0.579 nan 8.310 nan 0.000 0.472 194 K N 1.369 121.871 120.400 0.170 0.000 2.458 194 K HA 0.115 4.436 4.320 0.002 0.000 0.194 194 K C 0.722 177.409 176.600 0.146 0.000 1.024 194 K CA 0.907 57.289 56.287 0.158 0.000 1.108 194 K CB -0.140 32.419 32.500 0.098 0.000 0.846 194 K HN 0.408 nan 8.250 nan 0.000 0.518 195 T N -2.519 112.156 114.554 0.201 0.000 3.262 195 T HA 0.083 4.434 4.350 0.002 0.000 0.300 195 T C 1.117 175.909 174.700 0.153 0.000 0.959 195 T CA -0.631 61.549 62.100 0.133 0.000 0.936 195 T CB -0.675 68.286 68.868 0.156 0.000 1.169 195 T HN 0.248 nan 8.240 nan 0.000 0.532 196 F N 2.793 122.741 119.950 -0.003 0.000 2.154 196 F HA 0.161 4.689 4.527 0.002 0.000 0.301 196 F C 1.841 177.628 175.800 -0.022 0.000 1.087 196 F CA 0.783 58.752 58.000 -0.051 0.000 1.274 196 F CB -0.618 38.162 39.000 -0.367 0.000 1.009 196 F HN 0.048 nan 8.300 nan 0.000 0.485 197 K N 0.599 120.426 120.400 -0.955 0.000 2.026 197 K HA -0.147 4.174 4.320 0.002 0.000 0.208 197 K C 2.709 179.144 176.600 -0.275 0.000 1.048 197 K CA 1.944 57.761 56.287 -0.783 0.000 0.929 197 K CB -0.455 31.541 32.500 -0.839 0.000 0.713 197 K HN 0.436 nan 8.250 nan 0.000 0.439 198 R N 1.437 121.839 120.500 -0.165 0.000 2.075 198 R HA -0.161 4.180 4.340 0.002 0.000 0.232 198 R C 2.024 178.347 176.300 0.038 0.000 1.126 198 R CA 1.896 57.966 56.100 -0.050 0.000 0.963 198 R CB -1.248 29.034 30.300 -0.031 0.000 0.858 198 R HN 0.261 nan 8.270 nan 0.000 0.435 199 Q N -0.640 119.234 119.800 0.124 0.000 2.061 199 Q HA -0.128 4.213 4.340 0.002 0.000 0.204 199 Q C 1.848 177.982 176.000 0.223 0.000 0.984 199 Q CA 2.335 58.272 55.803 0.223 0.000 0.846 199 Q CB -0.608 28.397 28.738 0.444 0.000 0.902 199 Q HN 0.641 nan 8.270 nan 0.000 0.421 200 F N 0.321 120.309 119.950 0.063 0.000 2.069 200 F HA -0.196 4.332 4.527 0.002 0.000 0.298 200 F C 2.043 177.819 175.800 -0.040 0.000 1.113 200 F CA 2.159 60.155 58.000 -0.006 0.000 1.214 200 F CB -0.773 38.169 39.000 -0.097 0.000 0.978 200 F HN 0.098 nan 8.300 nan 0.000 0.474 201 T N 0.451 115.032 114.554 0.044 0.000 2.759 201 T HA -0.266 4.085 4.350 0.002 0.000 0.269 201 T C 2.024 176.685 174.700 -0.067 0.000 1.042 201 T CA 1.736 63.809 62.100 -0.044 0.000 1.140 201 T CB -0.384 68.482 68.868 -0.003 0.000 0.864 201 T HN 0.282 nan 8.240 nan 0.000 0.455 202 K N 0.320 120.707 120.400 -0.022 0.000 2.057 202 K HA -0.117 4.205 4.320 0.002 0.000 0.207 202 K C 2.632 179.216 176.600 -0.026 0.000 1.049 202 K CA 1.398 57.677 56.287 -0.013 0.000 0.931 202 K CB -0.551 31.959 32.500 0.017 0.000 0.714 202 K HN 0.390 nan 8.250 nan 0.000 0.440 203 C N 0.875 120.144 119.300 -0.051 0.000 2.432 203 C HA -0.013 4.448 4.460 0.002 0.000 0.280 203 C C 2.483 177.383 174.990 -0.150 0.000 1.353 203 C CA 0.310 59.294 59.018 -0.056 0.000 1.766 203 C CB -0.935 26.787 27.740 -0.029 0.000 1.924 203 C HN 0.623 nan 8.230 nan 0.000 0.509 204 L N 1.027 122.064 121.223 -0.310 0.000 2.072 204 L HA -0.008 4.333 4.340 0.002 0.000 0.205 204 L C 2.634 179.452 176.870 -0.086 0.000 1.079 204 L CA 2.485 57.147 54.840 -0.297 0.000 0.752 204 L CB -1.160 40.678 42.059 -0.368 0.000 0.906 204 L HN 0.312 nan 8.230 nan 0.000 0.436 205 T N -1.169 113.377 114.554 -0.014 0.000 2.665 205 T HA -0.204 4.147 4.350 0.002 0.000 0.268 205 T C 1.959 176.772 174.700 0.188 0.000 1.035 205 T CA 1.808 63.981 62.100 0.123 0.000 1.151 205 T CB -0.458 68.451 68.868 0.068 0.000 0.862 205 T HN 0.186 nan 8.240 nan 0.000 0.438 206 V N 1.003 120.981 119.914 0.106 0.000 2.515 206 V HA -0.085 4.036 4.120 0.002 0.000 0.250 206 V C 2.320 178.529 176.094 0.191 0.000 1.058 206 V CA 1.263 63.646 62.300 0.139 0.000 1.064 206 V CB -0.524 31.378 31.823 0.132 0.000 0.675 206 V HN 0.495 nan 8.190 nan 0.000 0.461 207 I N -0.496 120.139 120.570 0.108 0.000 2.353 207 I HA -0.254 3.917 4.170 0.002 0.000 0.248 207 I C 2.600 178.663 176.117 -0.091 0.000 1.119 207 I CA 1.278 62.598 61.300 0.033 0.000 1.417 207 I CB -0.272 37.713 38.000 -0.024 0.000 1.078 207 I HN 0.373 nan 8.210 nan 0.000 0.421 208 Q N 0.458 120.222 119.800 -0.060 0.000 2.124 208 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 208 Q C 2.359 178.257 176.000 -0.169 0.000 0.977 208 Q CA 1.601 57.310 55.803 -0.157 0.000 0.850 208 Q CB -0.442 28.222 28.738 -0.123 0.000 0.901 208 Q HN 0.630 nan 8.270 nan 0.000 0.429 209 G N -0.035 108.790 108.800 0.041 0.000 2.446 209 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 209 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 209 G C 0.900 175.857 174.900 0.094 0.000 1.168 209 G CA 0.786 45.935 45.100 0.082 0.000 0.771 209 G HN 0.290 nan 8.290 nan 0.000 0.551 210 Y N 1.165 121.447 120.300 -0.029 0.000 2.242 210 Y HA 0.078 4.629 4.550 0.002 0.000 0.291 210 Y C 3.099 178.827 175.900 -0.286 0.000 1.137 210 Y CA 0.897 58.934 58.100 -0.105 0.000 1.181 210 Y CB -0.257 38.059 38.460 -0.239 0.000 0.989 210 Y HN 0.270 nan 8.280 nan 0.000 0.527 211 A N -0.271 122.318 122.820 -0.386 0.000 1.968 211 A HA -0.081 4.240 4.320 0.002 0.000 0.217 211 A C 2.158 179.679 177.584 -0.105 0.000 1.169 211 A CA 1.270 53.105 52.037 -0.337 0.000 0.638 211 A CB -0.865 17.895 19.000 -0.399 0.000 0.812 211 A HN 0.473 nan 8.150 nan 0.000 0.446 212 I N -1.095 119.393 120.570 -0.138 0.000 2.353 212 I HA -0.150 4.021 4.170 0.002 0.000 0.248 212 I C 2.218 178.229 176.117 -0.176 0.000 1.119 212 I CA 1.022 62.231 61.300 -0.151 0.000 1.417 212 I CB -0.061 37.835 38.000 -0.174 0.000 1.078 212 I HN 0.345 nan 8.210 nan 0.000 0.421 213 I N 0.369 120.790 120.570 -0.249 0.000 2.852 213 I HA -0.009 4.162 4.170 0.002 0.000 0.264 213 I C 0.858 176.890 176.117 -0.141 0.000 1.179 213 I CA 0.924 61.967 61.300 -0.429 0.000 1.480 213 I CB -0.125 37.283 38.000 -0.988 0.000 1.111 213 I HN 0.093 nan 8.210 nan 0.000 0.441 214 N N 1.568 120.285 118.700 0.027 0.000 3.188 214 N HA 0.203 4.944 4.740 0.002 0.000 0.279 214 N C 1.209 176.785 175.510 0.111 0.000 1.213 214 N CA 0.584 53.712 53.050 0.129 0.000 1.138 214 N CB 0.967 39.650 38.487 0.327 0.000 1.417 214 N HN 0.326 nan 8.380 nan 0.000 0.526 215 A N 1.488 124.328 122.820 0.034 0.000 1.908 215 A HA -0.129 4.192 4.320 0.002 0.000 0.218 215 A C 2.019 179.616 177.584 0.022 0.000 1.181 215 A CA 1.714 53.763 52.037 0.020 0.000 0.627 215 A CB -0.202 18.796 19.000 -0.003 0.000 0.818 215 A HN 0.513 nan 8.150 nan 0.000 0.445 216 A N -1.147 121.683 122.820 0.018 0.000 2.255 216 A HA 0.407 4.728 4.320 0.002 0.000 0.206 216 A C 0.646 178.220 177.584 -0.015 0.000 1.193 216 A CA 0.275 52.313 52.037 0.002 0.000 0.794 216 A CB -0.457 18.544 19.000 0.002 0.000 0.794 216 A HN 0.444 nan 8.150 nan 0.000 0.481 217 I N -0.495 120.073 120.570 -0.005 0.000 2.545 217 I HA 0.254 4.425 4.170 0.002 0.000 0.292 217 I C -0.164 175.895 176.117 -0.097 0.000 1.040 217 I CA -0.724 60.519 61.300 -0.096 0.000 1.068 217 I CB 2.176 40.083 38.000 -0.156 0.000 1.251 217 I HN 0.036 nan 8.210 nan 0.000 0.424 218 K N 6.282 126.574 120.400 -0.181 0.000 2.253 218 K HA 0.492 4.814 4.320 0.002 0.000 0.277 218 K C -1.620 174.852 176.600 -0.213 0.000 1.053 218 K CA -0.275 55.949 56.287 -0.105 0.000 0.892 218 K CB 0.751 33.211 32.500 -0.065 0.000 1.102 218 K HN 0.335 nan 8.250 nan 0.000 0.469 219 F N 1.503 121.443 119.950 -0.018 0.000 2.458 219 F HA 0.366 4.894 4.527 0.002 0.000 0.330 219 F C 0.057 175.838 175.800 -0.032 0.000 1.082 219 F CA -0.329 57.662 58.000 -0.015 0.000 0.995 219 F CB 2.279 41.271 39.000 -0.014 0.000 1.170 219 F HN 0.386 nan 8.300 nan 0.000 0.478 220 S N 1.550 117.357 115.700 0.178 0.000 2.575 220 S HA 0.727 5.198 4.470 0.002 0.000 0.278 220 S C -1.381 173.268 174.600 0.081 0.000 1.139 220 S CA -0.742 57.485 58.200 0.046 0.000 0.954 220 S CB 2.012 65.269 63.200 0.094 0.000 1.054 220 S HN 0.293 nan 8.310 nan 0.000 0.483 221 V N 2.914 122.784 119.914 -0.073 0.000 2.569 221 V HA 0.587 4.708 4.120 0.002 0.000 0.301 221 V C -1.472 174.639 176.094 0.029 0.000 1.044 221 V CA -0.604 61.768 62.300 0.119 0.000 0.874 221 V CB 1.302 33.242 31.823 0.196 0.000 1.002 221 V HN 0.936 nan 8.190 nan 0.000 0.424 222 W N 2.289 123.727 121.300 0.231 0.000 2.820 222 W HA 0.692 5.353 4.660 0.002 0.000 0.350 222 W C -0.147 176.514 176.519 0.237 0.000 1.116 222 W CA -0.656 56.795 57.345 0.177 0.000 1.146 222 W CB 1.478 30.997 29.460 0.097 0.000 1.433 222 W HN 0.525 nan 8.180 nan 0.000 0.561 223 N N 1.163 120.082 118.700 0.364 0.000 2.410 223 N HA 0.463 5.204 4.740 0.002 0.000 0.287 223 N C -1.767 173.752 175.510 0.015 0.000 1.044 223 N CA -0.365 52.752 53.050 0.112 0.000 0.881 223 N CB 0.982 39.307 38.487 -0.270 0.000 1.405 223 N HN 0.434 nan 8.380 nan 0.000 0.490 224 I N 2.684 123.250 120.570 -0.005 0.000 2.312 224 I HA 0.190 4.362 4.170 0.002 0.000 0.291 224 I C 0.779 176.834 176.117 -0.103 0.000 1.031 224 I CA -0.592 60.683 61.300 -0.042 0.000 1.293 224 I CB 1.066 39.045 38.000 -0.036 0.000 1.403 224 I HN 0.576 nan 8.210 nan 0.000 0.484 225 T N 4.452 118.944 114.554 -0.103 0.000 2.913 225 T HA 0.240 4.592 4.350 0.002 0.000 0.297 225 T C -1.194 173.465 174.700 -0.067 0.000 1.029 225 T CA -1.618 60.418 62.100 -0.106 0.000 1.104 225 T CB 1.270 70.097 68.868 -0.067 0.000 0.964 225 T HN 0.419 nan 8.240 nan 0.000 0.532 226 P HA -0.086 nan 4.420 nan 0.000 0.218 226 P C 1.087 178.366 177.300 -0.034 0.000 1.146 226 P CA 1.487 64.558 63.100 -0.048 0.000 0.813 226 P CB -0.246 31.425 31.700 -0.048 0.000 0.778 227 K N 0.080 120.464 120.400 -0.027 0.000 2.522 227 K HA 0.353 4.674 4.320 0.002 0.000 0.194 227 K C 1.393 177.981 176.600 -0.020 0.000 1.026 227 K CA 0.603 56.880 56.287 -0.018 0.000 1.119 227 K CB -1.381 31.115 32.500 -0.007 0.000 0.856 227 K HN 0.310 nan 8.250 nan 0.000 0.513 228 G N 0.325 109.108 108.800 -0.029 0.000 2.137 228 G HA2 -0.266 3.695 3.960 0.002 0.000 0.237 228 G HA3 -0.266 3.695 3.960 0.002 0.000 0.237 228 G C 0.030 174.914 174.900 -0.027 0.000 1.002 228 G CA 0.449 45.530 45.100 -0.031 0.000 0.702 228 G HN 0.753 nan 8.290 nan 0.000 0.515 229 K N 0.325 120.711 120.400 -0.023 0.000 2.185 229 K HA 0.556 4.877 4.320 0.002 0.000 0.269 229 K C 0.112 176.711 176.600 -0.002 0.000 0.987 229 K CA -0.908 55.375 56.287 -0.007 0.000 0.865 229 K CB 0.670 33.175 32.500 0.008 0.000 1.090 229 K HN 0.052 nan 8.250 nan 0.000 0.450 230 K N 4.048 124.456 120.400 0.015 0.000 2.300 230 K HA 0.133 4.454 4.320 0.002 0.000 0.264 230 K C -0.969 175.760 176.600 0.214 0.000 1.083 230 K CA -0.534 55.779 56.287 0.043 0.000 0.958 230 K CB 0.315 32.748 32.500 -0.112 0.000 1.318 230 K HN 0.468 nan 8.250 nan 0.000 0.448 231 N N 4.047 122.883 118.700 0.226 0.000 2.426 231 N HA 0.120 4.861 4.740 0.002 0.000 0.257 231 N C -0.994 174.709 175.510 0.321 0.000 1.002 231 N CA -0.562 52.624 53.050 0.228 0.000 0.942 231 N CB 0.669 39.216 38.487 0.099 0.000 1.112 231 N HN 0.494 nan 8.380 nan 0.000 0.499 232 L N 4.845 126.214 121.223 0.242 0.000 2.455 232 L HA 0.183 4.524 4.340 0.002 0.000 0.272 232 L C 0.696 177.498 176.870 -0.113 0.000 1.174 232 L CA 0.478 55.195 54.840 -0.206 0.000 0.869 232 L CB 0.299 42.021 42.059 -0.561 0.000 1.130 232 L HN 0.553 nan 8.230 nan 0.000 0.474 233 I N 4.548 125.039 120.570 -0.131 0.000 3.194 233 I HA 0.243 4.414 4.170 0.002 0.000 0.271 233 I C 0.238 176.304 176.117 -0.086 0.000 1.150 233 I CA 0.547 61.843 61.300 -0.005 0.000 1.440 233 I CB -0.205 37.891 38.000 0.161 0.000 1.276 233 I HN 0.541 nan 8.210 nan 0.000 0.457 234 L N -0.630 120.499 121.223 -0.156 0.000 2.518 234 L HA 0.596 4.937 4.340 0.002 0.000 0.257 234 L C -1.173 175.590 176.870 -0.178 0.000 0.980 234 L CA -0.134 54.615 54.840 -0.152 0.000 0.837 234 L CB 2.313 44.304 42.059 -0.114 0.000 1.410 234 L HN -0.038 nan 8.230 nan 0.000 0.410 235 S N 1.095 116.713 115.700 -0.138 0.000 2.563 235 S HA 0.745 5.217 4.470 0.002 0.000 0.279 235 S C -1.098 173.471 174.600 -0.052 0.000 1.155 235 S CA 0.085 58.226 58.200 -0.098 0.000 0.928 235 S CB 1.574 64.681 63.200 -0.154 0.000 1.107 235 S HN 0.930 nan 8.310 nan 0.000 0.462 236 T N 2.112 116.670 114.554 0.007 0.000 2.907 236 T HA 0.682 5.033 4.350 0.002 0.000 0.292 236 T C -0.470 174.240 174.700 0.016 0.000 1.043 236 T CA -1.024 61.083 62.100 0.011 0.000 1.003 236 T CB 1.216 70.116 68.868 0.053 0.000 1.084 236 T HN 0.480 nan 8.240 nan 0.000 0.483 237 M N 1.918 121.518 119.600 0.001 0.000 2.274 237 M HA 0.417 4.898 4.480 0.002 0.000 0.344 237 M C 0.588 176.889 176.300 0.002 0.000 1.161 237 M CA -0.605 54.694 55.300 -0.002 0.000 1.126 237 M CB 1.120 33.714 32.600 -0.009 0.000 1.522 237 M HN 0.790 nan 8.290 nan 0.000 0.461 238 R N 2.453 122.950 120.500 -0.006 0.000 2.679 238 R HA 0.004 4.345 4.340 0.002 0.000 0.268 238 R C -0.082 176.214 176.300 -0.007 0.000 1.044 238 R CA 0.265 56.358 56.100 -0.012 0.000 1.105 238 R CB 0.297 30.584 30.300 -0.021 0.000 0.989 238 R HN 0.726 nan 8.270 nan 0.000 0.447 239 N N 1.170 119.867 118.700 -0.006 0.000 2.738 239 N HA -0.161 4.580 4.740 0.002 0.000 0.249 239 N C -1.586 173.922 175.510 -0.004 0.000 1.047 239 N CA 1.281 54.328 53.050 -0.004 0.000 0.707 239 N CB -1.077 37.407 38.487 -0.005 0.000 0.937 239 N HN 0.426 nan 8.380 nan 0.000 0.545 240 S N -0.252 115.446 115.700 -0.003 0.000 2.472 240 S HA 0.526 4.997 4.470 0.002 0.000 0.303 240 S C 0.639 175.231 174.600 -0.013 0.000 1.099 240 S CA -0.700 57.493 58.200 -0.010 0.000 1.077 240 S CB 1.850 65.041 63.200 -0.015 0.000 1.031 240 S HN 0.415 nan 8.310 nan 0.000 0.487 241 S N 2.970 118.662 115.700 -0.013 0.000 2.580 241 S HA 0.112 4.583 4.470 0.002 0.000 0.266 241 S C 1.394 175.977 174.600 -0.027 0.000 1.354 241 S CA -0.507 57.690 58.200 -0.005 0.000 1.008 241 S CB 0.049 63.258 63.200 0.014 0.000 0.898 241 S HN 0.830 nan 8.310 nan 0.000 0.555 242 M N 0.756 120.350 119.600 -0.011 0.000 2.144 242 M HA -0.184 4.297 4.480 0.002 0.000 0.260 242 M C 2.420 178.636 176.300 -0.140 0.000 1.067 242 M CA 1.931 57.200 55.300 -0.051 0.000 1.095 242 M CB -0.273 32.349 32.600 0.035 0.000 1.365 242 M HN 0.918 nan 8.290 nan 0.000 0.406 243 R N 0.488 120.912 120.500 -0.127 0.000 2.070 243 R HA -0.179 4.162 4.340 0.002 0.000 0.232 243 R C 2.036 178.209 176.300 -0.212 0.000 1.138 243 R CA 2.205 58.124 56.100 -0.301 0.000 0.936 243 R CB -0.256 29.912 30.300 -0.221 0.000 0.839 243 R HN 0.392 nan 8.270 nan 0.000 0.429 244 K N 0.042 120.370 120.400 -0.120 0.000 2.113 244 K HA -0.146 4.175 4.320 0.002 0.000 0.208 244 K C 1.880 178.417 176.600 -0.105 0.000 1.047 244 K CA 1.688 57.920 56.287 -0.093 0.000 0.928 244 K CB -0.207 32.260 32.500 -0.055 0.000 0.716 244 K HN 0.295 nan 8.250 nan 0.000 0.446 245 N N 0.952 119.581 118.700 -0.117 0.000 2.270 245 N HA -0.045 4.696 4.740 0.002 0.000 0.181 245 N C 1.820 177.229 175.510 -0.169 0.000 1.016 245 N CA 0.904 53.879 53.050 -0.125 0.000 0.870 245 N CB -0.067 38.354 38.487 -0.109 0.000 0.979 245 N HN 0.193 nan 8.380 nan 0.000 0.431 246 I N 0.340 120.770 120.570 -0.234 0.000 2.315 246 I HA -0.165 4.006 4.170 0.002 0.000 0.248 246 I C 1.909 177.969 176.117 -0.095 0.000 1.117 246 I CA 0.733 61.888 61.300 -0.242 0.000 1.404 246 I CB -0.116 37.560 38.000 -0.540 0.000 1.071 246 I HN 0.002 nan 8.210 nan 0.000 0.419 247 S N 0.155 115.776 115.700 -0.130 0.000 2.402 247 S HA -0.119 4.352 4.470 0.002 0.000 0.229 247 S C 2.195 176.761 174.600 -0.056 0.000 1.021 247 S CA 1.406 59.562 58.200 -0.074 0.000 0.974 247 S CB -0.021 63.127 63.200 -0.087 0.000 0.800 247 S HN 0.394 nan 8.310 nan 0.000 0.484 248 S N 0.895 116.545 115.700 -0.085 0.000 2.362 248 S HA 0.021 4.493 4.470 0.002 0.000 0.221 248 S C 1.909 176.428 174.600 -0.135 0.000 1.032 248 S CA 0.722 58.867 58.200 -0.092 0.000 0.973 248 S CB -0.246 62.899 63.200 -0.091 0.000 0.849 248 S HN 0.318 nan 8.310 nan 0.000 0.465 249 V N 0.325 120.119 119.914 -0.201 0.000 2.809 249 V HA 0.048 4.170 4.120 0.002 0.000 0.256 249 V C 0.626 176.360 176.094 -0.601 0.000 1.080 249 V CA 1.359 63.410 62.300 -0.414 0.000 1.102 249 V CB -0.556 30.958 31.823 -0.516 0.000 0.705 249 V HN 0.445 nan 8.190 nan 0.000 0.475 250 F N -0.596 119.316 119.950 -0.065 0.000 2.815 250 F HA 0.585 5.113 4.527 0.002 0.000 0.323 250 F C 1.220 177.007 175.800 -0.022 0.000 1.151 250 F CA 0.036 58.023 58.000 -0.022 0.000 1.191 250 F CB 0.195 39.198 39.000 0.005 0.000 1.069 250 F HN 0.165 nan 8.300 nan 0.000 0.514 251 G N 1.219 110.069 108.800 0.084 0.000 2.749 251 G HA2 -0.121 3.840 3.960 0.002 0.000 0.242 251 G HA3 -0.121 3.840 3.960 0.002 0.000 0.242 251 G C 1.092 176.020 174.900 0.046 0.000 1.364 251 G CA -0.152 44.978 45.100 0.050 0.000 0.888 251 G HN 0.588 nan 8.290 nan 0.000 0.566 252 A N -0.791 122.045 122.820 0.027 0.000 2.070 252 A HA 0.263 4.584 4.320 0.002 0.000 0.220 252 A C 2.758 180.356 177.584 0.025 0.000 1.159 252 A CA 2.394 54.440 52.037 0.016 0.000 0.656 252 A CB -0.735 18.272 19.000 0.012 0.000 0.800 252 A HN 2.275 nan 8.150 nan 0.000 0.453 253 G N -0.826 108.001 108.800 0.045 0.000 2.572 253 G HA2 0.158 4.119 3.960 0.002 0.000 0.216 253 G HA3 0.158 4.119 3.960 0.002 0.000 0.216 253 G C 1.373 176.301 174.900 0.046 0.000 1.133 253 G CA 0.976 46.104 45.100 0.046 0.000 0.791 253 G HN 0.629 nan 8.290 nan 0.000 0.538 254 G N 0.774 109.613 108.800 0.065 0.000 2.442 254 G HA2 -0.214 3.747 3.960 0.002 0.000 0.219 254 G HA3 -0.214 3.747 3.960 0.002 0.000 0.219 254 G C 1.692 176.579 174.900 -0.021 0.000 1.141 254 G CA 0.904 46.033 45.100 0.049 0.000 0.763 254 G HN 0.341 nan 8.290 nan 0.000 0.554 255 M N -0.354 119.224 119.600 -0.036 0.000 2.501 255 M HA 0.211 4.692 4.480 0.002 0.000 0.261 255 M C 1.253 177.556 176.300 0.005 0.000 1.129 255 M CA -0.124 55.140 55.300 -0.059 0.000 1.126 255 M CB -0.295 32.248 32.600 -0.096 0.000 1.359 255 M HN 0.075 nan 8.290 nan 0.000 0.471 256 R N 1.039 121.551 120.500 0.019 0.000 2.488 256 R HA 0.120 4.461 4.340 0.002 0.000 0.317 256 R C 0.935 177.270 176.300 0.058 0.000 0.941 256 R CA 1.267 57.389 56.100 0.037 0.000 1.076 256 R CB -0.164 30.157 30.300 0.035 0.000 0.917 256 R HN 0.591 nan 8.270 nan 0.000 0.407 257 G N 3.362 112.206 108.800 0.073 0.000 2.175 257 G HA2 -0.262 3.699 3.960 0.002 0.000 0.244 257 G HA3 -0.262 3.699 3.960 0.002 0.000 0.244 257 G C 0.073 175.056 174.900 0.138 0.000 0.982 257 G CA -0.092 45.068 45.100 0.100 0.000 0.641 257 G HN 0.493 nan 8.290 nan 0.000 0.527 258 L N 0.588 121.892 121.223 0.136 0.000 2.375 258 L HA 0.702 5.043 4.340 0.002 0.000 0.271 258 L C -0.037 176.978 176.870 0.243 0.000 1.107 258 L CA -0.584 54.378 54.840 0.202 0.000 0.806 258 L CB 1.206 43.362 42.059 0.161 0.000 1.146 258 L HN 0.034 nan 8.230 nan 0.000 0.447 259 E N 1.787 122.181 120.200 0.323 0.000 2.308 259 E HA 0.169 4.521 4.350 0.002 0.000 0.275 259 E C -1.102 175.658 176.600 0.267 0.000 0.890 259 E CA -0.621 55.954 56.400 0.291 0.000 0.754 259 E CB 2.471 32.313 29.700 0.237 0.000 1.207 259 E HN 0.522 nan 8.360 nan 0.000 0.426 260 E N 1.670 121.944 120.200 0.124 0.000 2.442 260 E HA 0.152 4.503 4.350 0.002 0.000 0.262 260 E C -0.926 175.546 176.600 -0.213 0.000 1.004 260 E CA -0.063 56.123 56.400 -0.356 0.000 0.928 260 E CB 0.768 30.301 29.700 -0.279 0.000 0.937 260 E HN 0.080 nan 8.360 nan 0.000 0.446 261 V N 4.452 124.139 119.914 -0.378 0.000 2.487 261 V HA 0.234 4.355 4.120 0.002 0.000 0.298 261 V C -0.598 175.338 176.094 -0.263 0.000 1.028 261 V CA -0.595 61.487 62.300 -0.363 0.000 0.860 261 V CB 1.806 33.378 31.823 -0.419 0.000 0.991 261 V HN 0.726 nan 8.190 nan 0.000 0.427 262 D N 4.944 125.230 120.400 -0.190 0.000 2.429 262 D HA 0.413 5.054 4.640 0.002 0.000 0.255 262 D C -0.911 175.335 176.300 -0.089 0.000 1.257 262 D CA -0.066 53.864 54.000 -0.117 0.000 0.890 262 D CB 0.889 41.642 40.800 -0.078 0.000 1.267 262 D HN 0.352 nan 8.370 nan 0.000 0.521 263 L N 0.868 122.036 121.223 -0.091 0.000 2.330 263 L HA 0.676 5.017 4.340 0.002 0.000 0.271 263 L C -0.178 176.676 176.870 -0.026 0.000 1.013 263 L CA -1.197 53.605 54.840 -0.063 0.000 0.816 263 L CB 2.485 44.494 42.059 -0.084 0.000 1.287 263 L HN -0.085 nan 8.230 nan 0.000 0.435 264 V N 3.428 123.330 119.914 -0.020 0.000 2.445 264 V HA 0.280 4.401 4.120 0.002 0.000 0.283 264 V C -0.173 175.910 176.094 -0.019 0.000 1.014 264 V CA -0.352 61.943 62.300 -0.009 0.000 0.852 264 V CB 1.520 33.340 31.823 -0.004 0.000 1.021 264 V HN 0.486 nan 8.190 nan 0.000 0.435 265 L N 3.913 125.123 121.223 -0.022 0.000 2.363 265 L HA 0.399 4.740 4.340 0.002 0.000 0.286 265 L C 0.446 177.256 176.870 -0.101 0.000 1.106 265 L CA -0.040 54.761 54.840 -0.065 0.000 0.859 265 L CB 0.386 42.405 42.059 -0.066 0.000 1.223 265 L HN 0.541 nan 8.230 nan 0.000 0.446 266 D N 3.795 124.142 120.400 -0.088 0.000 2.338 266 D HA 0.057 4.698 4.640 0.002 0.000 0.255 266 D C 0.151 176.358 176.300 -0.154 0.000 1.237 266 D CA -0.111 53.848 54.000 -0.069 0.000 0.883 266 D CB 1.575 42.369 40.800 -0.009 0.000 1.087 266 D HN 0.355 nan 8.370 nan 0.000 0.485 267 L N 4.979 126.057 121.223 -0.243 0.000 2.808 267 L HA 0.156 4.497 4.340 0.002 0.000 0.246 267 L C 1.701 178.541 176.870 -0.051 0.000 1.153 267 L CA -0.131 54.469 54.840 -0.400 0.000 0.956 267 L CB -0.123 41.318 42.059 -1.031 0.000 1.270 267 L HN 0.331 nan 8.230 nan 0.000 0.528 268 N N 1.469 120.230 118.700 0.102 0.000 2.091 268 N HA -0.122 4.619 4.740 0.002 0.000 0.193 268 N C -1.079 174.572 175.510 0.237 0.000 1.021 268 N CA 1.918 55.096 53.050 0.214 0.000 0.862 268 N CB -1.045 37.535 38.487 0.155 0.000 1.018 268 N HN 0.370 nan 8.380 nan 0.000 0.429 269 P HA 0.052 nan 4.420 nan 0.000 0.253 269 P C 0.082 177.405 177.300 0.038 0.000 1.281 269 P CA 0.523 63.704 63.100 0.135 0.000 0.792 269 P CB -0.294 31.453 31.700 0.077 0.000 1.193 270 F N 0.471 120.452 119.950 0.051 0.000 2.706 270 F HA 0.213 4.741 4.527 0.002 0.000 0.313 270 F C 1.118 177.005 175.800 0.145 0.000 1.096 270 F CA -0.587 57.444 58.000 0.051 0.000 1.219 270 F CB 0.183 39.170 39.000 -0.023 0.000 1.051 270 F HN -0.187 nan 8.300 nan 0.000 0.568 271 K N -0.097 120.554 120.400 0.419 0.000 2.322 271 K HA 0.427 4.749 4.320 0.002 0.000 0.283 271 K C 0.725 177.538 176.600 0.356 0.000 1.042 271 K CA 0.565 57.184 56.287 0.554 0.000 0.958 271 K CB 0.450 33.222 32.500 0.454 0.000 0.984 271 K HN 0.169 nan 8.250 nan 0.000 0.473 272 N N 3.802 122.737 118.700 0.393 0.000 2.278 272 N HA -0.052 4.689 4.740 0.002 0.000 0.181 272 N C 0.527 176.130 175.510 0.155 0.000 1.023 272 N CA 0.311 53.476 53.050 0.191 0.000 0.862 272 N CB -0.168 38.381 38.487 0.104 0.000 1.003 272 N HN 0.385 nan 8.380 nan 0.000 0.431 273 R N 1.272 121.882 120.500 0.184 0.000 2.248 273 R HA 0.440 4.781 4.340 0.002 0.000 0.337 273 R C 0.500 176.835 176.300 0.059 0.000 1.106 273 R CA -0.251 55.908 56.100 0.099 0.000 0.959 273 R CB -0.678 29.676 30.300 0.089 0.000 1.075 273 R HN 0.597 nan 8.270 nan 0.000 0.480 274 M N 2.100 121.728 119.600 0.047 0.000 2.245 274 M HA 0.234 4.715 4.480 0.002 0.000 0.335 274 M C 1.592 177.902 176.300 0.017 0.000 1.155 274 M CA 0.395 55.714 55.300 0.031 0.000 1.055 274 M CB -1.327 31.288 32.600 0.025 0.000 1.670 274 M HN 0.717 nan 8.290 nan 0.000 0.447 286 D N -0.521 119.883 120.400 0.008 0.000 2.383 286 D HA 0.975 5.616 4.640 0.002 0.000 0.248 286 D C 0.617 176.922 176.300 0.008 0.000 1.170 286 D CA 0.272 54.276 54.000 0.007 0.000 0.977 286 D CB 1.397 42.208 40.800 0.019 0.000 1.120 286 D HN 2.125 nan 8.370 nan 0.000 0.481 287 L N 0.636 121.858 121.223 -0.002 0.000 2.361 287 L HA 0.478 4.819 4.340 0.002 0.000 0.278 287 L C 0.660 177.555 176.870 0.042 0.000 1.113 287 L CA -0.503 54.333 54.840 -0.008 0.000 0.849 287 L CB 0.531 42.549 42.059 -0.068 0.000 1.155 287 L HN 0.693 nan 8.230 nan 0.000 0.452 288 D N 2.069 122.500 120.400 0.053 0.000 2.435 288 D HA 0.024 4.665 4.640 0.002 0.000 0.230 288 D C -0.094 176.304 176.300 0.163 0.000 1.215 288 D CA 0.283 54.340 54.000 0.094 0.000 0.947 288 D CB 0.107 40.948 40.800 0.067 0.000 1.048 288 D HN 0.675 nan 8.370 nan 0.000 0.512 289 Y N 4.199 124.523 120.300 0.041 0.000 2.623 289 Y HA 0.086 4.637 4.550 0.002 0.000 0.341 289 Y C 0.016 175.944 175.900 0.047 0.000 1.292 289 Y CA -0.500 57.630 58.100 0.051 0.000 1.840 289 Y CB 0.011 38.521 38.460 0.083 0.000 1.865 289 Y HN 0.010 nan 8.280 nan 0.000 0.440 290 K N 4.694 125.255 120.400 0.268 0.000 2.244 290 K HA 0.464 4.785 4.320 0.002 0.000 0.260 290 K C -1.013 175.664 176.600 0.129 0.000 0.951 290 K CA -0.753 55.605 56.287 0.118 0.000 0.826 290 K CB 2.296 34.843 32.500 0.077 0.000 1.108 290 K HN 0.456 nan 8.250 nan 0.000 0.433 291 I N 2.958 123.566 120.570 0.063 0.000 2.330 291 I HA 0.257 4.428 4.170 0.002 0.000 0.289 291 I C 0.432 176.574 176.117 0.042 0.000 1.001 291 I CA -0.586 60.758 61.300 0.073 0.000 1.193 291 I CB 1.440 39.474 38.000 0.057 0.000 1.345 291 I HN 0.581 nan 8.210 nan 0.000 0.461 292 R N 5.654 126.181 120.500 0.044 0.000 2.202 292 R HA 0.624 4.965 4.340 0.002 0.000 0.334 292 R C -0.929 175.385 176.300 0.022 0.000 1.036 292 R CA -0.378 55.737 56.100 0.024 0.000 0.878 292 R CB 0.792 31.105 30.300 0.021 0.000 1.067 292 R HN 0.487 nan 8.270 nan 0.000 0.457 293 V N 4.734 124.655 119.914 0.012 0.000 2.311 293 V HA 0.380 4.501 4.120 0.002 0.000 0.275 293 V C -0.228 175.848 176.094 -0.030 0.000 1.022 293 V CA -0.620 61.687 62.300 0.012 0.000 0.830 293 V CB 0.989 32.845 31.823 0.055 0.000 1.012 293 V HN 0.885 nan 8.190 nan 0.000 0.452 294 K N 3.109 123.494 120.400 -0.026 0.000 2.318 294 K HA 0.914 5.235 4.320 0.002 0.000 0.249 294 K C 0.277 176.842 176.600 -0.057 0.000 0.942 294 K CA -0.379 55.865 56.287 -0.072 0.000 0.808 294 K CB 2.641 35.105 32.500 -0.059 0.000 1.189 294 K HN 0.832 nan 8.250 nan 0.000 0.428 295 G N 0.703 109.405 108.800 -0.165 0.000 2.403 295 G HA2 0.093 4.054 3.960 0.002 0.000 0.223 295 G HA3 0.093 4.054 3.960 0.002 0.000 0.223 295 G C -2.143 172.544 174.900 -0.355 0.000 1.287 295 G CA -0.761 44.292 45.100 -0.077 0.000 0.982 295 G HN 0.393 nan 8.290 nan 0.000 0.471 296 Y N -0.803 119.589 120.300 0.153 0.000 2.562 296 Y HA 0.838 5.390 4.550 0.002 0.000 0.345 296 Y C -0.041 175.988 175.900 0.215 0.000 1.045 296 Y CA -0.737 57.460 58.100 0.162 0.000 1.028 296 Y CB 2.467 41.024 38.460 0.161 0.000 1.297 296 Y HN 0.725 nan 8.280 nan 0.000 0.463 297 I N 0.202 120.952 120.570 0.300 0.000 2.918 297 I HA 0.433 4.604 4.170 0.002 0.000 0.301 297 I C -0.905 175.368 176.117 0.259 0.000 1.312 297 I CA -0.490 60.940 61.300 0.217 0.000 1.007 297 I CB 1.984 40.049 38.000 0.108 0.000 1.281 297 I HN 0.599 nan 8.210 nan 0.000 0.440 298 S N 4.784 120.602 115.700 0.197 0.000 2.549 298 S HA 0.105 4.577 4.470 0.002 0.000 0.286 298 S C -0.522 174.320 174.600 0.402 0.000 1.314 298 S CA -0.447 57.883 58.200 0.217 0.000 1.062 298 S CB 0.521 63.767 63.200 0.076 0.000 0.865 298 S HN 0.529 nan 8.310 nan 0.000 0.498 299 Q N 2.072 122.079 119.800 0.346 0.000 2.340 299 Q HA 0.208 4.549 4.340 0.002 0.000 0.249 299 Q C 0.657 176.841 176.000 0.306 0.000 0.957 299 Q CA -0.627 55.402 55.803 0.376 0.000 0.882 299 Q CB 0.182 29.045 28.738 0.209 0.000 1.235 299 Q HN 0.692 nan 8.270 nan 0.000 0.439 300 N N 0.642 119.417 118.700 0.125 0.000 2.519 300 N HA -0.143 4.598 4.740 0.002 0.000 0.186 300 N C 0.260 175.719 175.510 -0.084 0.000 1.062 300 N CA 0.758 53.667 53.050 -0.235 0.000 0.910 300 N CB -0.083 38.067 38.487 -0.561 0.000 0.958 300 N HN 0.507 nan 8.380 nan 0.000 0.445 301 S N -0.324 115.386 115.700 0.018 0.000 2.642 301 S HA 0.118 4.589 4.470 0.002 0.000 0.308 301 S C 0.372 174.983 174.600 0.018 0.000 1.255 301 S CA -0.271 57.942 58.200 0.021 0.000 1.057 301 S CB -1.012 62.215 63.200 0.044 0.000 0.785 301 S HN 0.360 nan 8.310 nan 0.000 0.500 302 F N 2.998 122.946 119.950 -0.002 0.000 2.623 302 F HA 0.395 4.923 4.527 0.002 0.000 0.386 302 F C 1.872 177.686 175.800 0.023 0.000 1.068 302 F CA 0.017 58.016 58.000 -0.003 0.000 1.265 302 F CB -1.444 37.549 39.000 -0.012 0.000 1.026 302 F HN 1.509 nan 8.300 nan 0.000 0.568 303 G N 0.255 109.076 108.800 0.035 0.000 2.417 303 G HA2 -0.330 3.631 3.960 0.002 0.000 0.233 303 G HA3 -0.330 3.631 3.960 0.002 0.000 0.233 303 G C 1.309 176.251 174.900 0.070 0.000 1.103 303 G CA 0.642 45.770 45.100 0.047 0.000 0.647 303 G HN 1.621 nan 8.290 nan 0.000 0.512 304 C N 2.903 122.252 119.300 0.081 0.000 2.421 304 C HA 0.383 4.844 4.460 0.002 0.000 0.296 304 C C 2.412 177.476 174.990 0.123 0.000 1.470 304 C CA 0.662 59.740 59.018 0.099 0.000 1.779 304 C CB -1.699 26.107 27.740 0.111 0.000 1.715 304 C HN 0.919 nan 8.230 nan 0.000 0.564 305 G N -0.226 108.665 108.800 0.151 0.000 2.582 305 G HA2 0.504 4.465 3.960 0.002 0.000 0.232 305 G HA3 0.504 4.465 3.960 0.002 0.000 0.232 305 G C -0.101 174.844 174.900 0.076 0.000 1.458 305 G CA -0.316 44.866 45.100 0.138 0.000 1.062 305 G HN 0.262 nan 8.290 nan 0.000 0.566 306 R N -0.457 120.088 120.500 0.074 0.000 2.744 306 R HA 0.327 4.668 4.340 0.002 0.000 0.279 306 R C 0.252 176.656 176.300 0.173 0.000 0.977 306 R CA -0.880 55.270 56.100 0.084 0.000 0.906 306 R CB 1.597 31.916 30.300 0.032 0.000 1.197 306 R HN 0.492 nan 8.270 nan 0.000 0.463 307 N N -0.044 118.741 118.700 0.141 0.000 2.457 307 N HA -0.061 4.680 4.740 0.002 0.000 0.180 307 N C 0.169 175.821 175.510 0.237 0.000 1.050 307 N CA 0.726 53.885 53.050 0.183 0.000 0.906 307 N CB 0.512 39.058 38.487 0.099 0.000 0.968 307 N HN 0.355 nan 8.380 nan 0.000 0.445 308 S N -0.601 115.159 115.700 0.100 0.000 2.549 308 S HA 0.480 4.952 4.470 0.002 0.000 0.280 308 S C -0.145 174.285 174.600 -0.284 0.000 1.109 308 S CA -0.624 57.479 58.200 -0.161 0.000 0.905 308 S CB 1.565 64.684 63.200 -0.135 0.000 1.081 308 S HN 0.145 nan 8.310 nan 0.000 0.477 309 K N 1.800 121.810 120.400 -0.650 0.000 3.277 309 K HA 0.162 4.483 4.320 0.002 0.000 0.280 309 K C 0.461 176.867 176.600 -0.323 0.000 1.182 309 K CA 0.494 56.502 56.287 -0.465 0.000 1.219 309 K CB -1.273 30.872 32.500 -0.593 0.000 1.373 309 K HN 0.758 nan 8.250 nan 0.000 0.392 310 D N -1.464 118.789 120.400 -0.245 0.000 2.349 310 D HA -0.047 4.594 4.640 0.002 0.000 0.215 310 D C 0.735 176.918 176.300 -0.194 0.000 1.016 310 D CA 0.103 53.987 54.000 -0.193 0.000 0.870 310 D CB 0.257 40.985 40.800 -0.119 0.000 0.917 310 D HN 0.397 nan 8.370 nan 0.000 0.524 311 R N 0.567 120.927 120.500 -0.234 0.000 2.681 311 R HA 0.208 4.549 4.340 0.002 0.000 0.277 311 R C -0.990 175.061 176.300 -0.415 0.000 1.563 311 R CA -0.308 55.640 56.100 -0.254 0.000 1.673 311 R CB 0.181 30.355 30.300 -0.211 0.000 1.258 311 R HN 0.004 nan 8.270 nan 0.000 0.650 312 Q N 2.315 121.771 119.800 -0.574 0.000 2.309 312 Q HA 0.337 4.678 4.340 0.002 0.000 0.270 312 Q C -1.366 174.211 176.000 -0.705 0.000 1.023 312 Q CA -0.546 54.941 55.803 -0.528 0.000 0.758 312 Q CB 2.073 30.598 28.738 -0.355 0.000 1.247 312 Q HN 0.179 nan 8.270 nan 0.000 0.455 313 F N 3.260 122.994 119.950 -0.361 0.000 2.507 313 F HA 0.585 5.113 4.527 0.002 0.000 0.325 313 F C 0.081 175.703 175.800 -0.296 0.000 1.116 313 F CA -1.091 56.724 58.000 -0.308 0.000 0.930 313 F CB 1.466 40.401 39.000 -0.108 0.000 1.146 313 F HN 0.380 nan 8.300 nan 0.000 0.447 314 I N 0.574 120.970 120.570 -0.290 0.000 2.582 314 I HA 0.684 4.855 4.170 0.002 0.000 0.292 314 I C -1.979 173.962 176.117 -0.294 0.000 1.066 314 I CA -0.966 60.240 61.300 -0.157 0.000 1.053 314 I CB 2.170 40.126 38.000 -0.073 0.000 1.241 314 I HN 0.432 nan 8.210 nan 0.000 0.421 315 Y N 3.977 124.329 120.300 0.086 0.000 2.462 315 Y HA 0.688 5.239 4.550 0.002 0.000 0.346 315 Y C -0.401 175.537 175.900 0.063 0.000 0.976 315 Y CA -1.231 56.910 58.100 0.068 0.000 1.044 315 Y CB 2.371 40.873 38.460 0.069 0.000 1.230 315 Y HN 0.326 nan 8.280 nan 0.000 0.455 316 V N 3.356 123.391 119.914 0.203 0.000 2.376 316 V HA 0.291 4.412 4.120 0.002 0.000 0.287 316 V C -0.659 175.501 176.094 0.110 0.000 1.015 316 V CA -1.297 61.081 62.300 0.131 0.000 0.834 316 V CB 0.967 32.833 31.823 0.071 0.000 1.001 316 V HN 0.926 nan 8.190 nan 0.000 0.428 317 N N 4.993 123.751 118.700 0.097 0.000 2.708 317 N HA -0.161 4.580 4.740 0.002 0.000 0.255 317 N C 0.440 176.000 175.510 0.083 0.000 1.046 317 N CA 0.688 53.781 53.050 0.072 0.000 0.715 317 N CB -0.514 38.005 38.487 0.054 0.000 0.895 317 N HN 0.841 nan 8.380 nan 0.000 0.545 318 K N -2.456 117.996 120.400 0.087 0.000 3.020 318 K HA -0.253 4.068 4.320 0.002 0.000 0.266 318 K C -0.153 176.545 176.600 0.162 0.000 1.067 318 K CA 1.121 57.448 56.287 0.067 0.000 0.780 318 K CB -1.423 31.095 32.500 0.030 0.000 1.220 318 K HN 0.666 nan 8.250 nan 0.000 0.483 319 R N -0.167 120.472 120.500 0.231 0.000 2.532 319 R HA 0.307 4.648 4.340 0.002 0.000 0.297 319 R C -2.706 173.702 176.300 0.181 0.000 0.984 319 R CA -2.165 54.061 56.100 0.209 0.000 0.884 319 R CB 1.782 32.161 30.300 0.131 0.000 1.182 319 R HN -0.227 nan 8.270 nan 0.000 0.442 320 P HA -0.063 nan 4.420 nan 0.000 0.261 320 P C -0.718 176.501 177.300 -0.134 0.000 1.183 320 P CA -0.016 62.970 63.100 -0.190 0.000 0.761 320 P CB 0.623 32.096 31.700 -0.378 0.000 0.785 321 V N 0.393 120.218 119.914 -0.148 0.000 2.962 321 V HA 0.483 4.604 4.120 0.002 0.000 0.313 321 V C -0.236 175.788 176.094 -0.116 0.000 1.099 321 V CA -0.838 61.395 62.300 -0.112 0.000 0.971 321 V CB 2.634 34.396 31.823 -0.103 0.000 1.028 321 V HN 0.211 nan 8.190 nan 0.000 0.430 322 E N 2.481 122.617 120.200 -0.107 0.000 1.932 322 E HA 0.199 4.550 4.350 0.002 0.000 0.259 322 E C -1.409 175.168 176.600 -0.038 0.000 1.099 322 E CA -0.105 56.247 56.400 -0.079 0.000 0.970 322 E CB 0.552 30.208 29.700 -0.073 0.000 1.143 322 E HN 0.719 nan 8.360 nan 0.000 0.441 323 Y N 1.905 122.138 120.300 -0.110 0.000 2.724 323 Y HA 0.143 4.694 4.550 0.002 0.000 0.332 323 Y C 1.666 177.510 175.900 -0.095 0.000 1.276 323 Y CA -0.659 57.381 58.100 -0.099 0.000 1.597 323 Y CB -0.310 38.078 38.460 -0.120 0.000 1.584 323 Y HN 0.488 nan 8.280 nan 0.000 0.478 324 S N 0.983 116.759 115.700 0.128 0.000 2.359 324 S HA -0.262 4.209 4.470 0.002 0.000 0.223 324 S C 2.239 176.865 174.600 0.044 0.000 1.039 324 S CA 2.384 60.613 58.200 0.049 0.000 1.042 324 S CB -0.665 62.551 63.200 0.026 0.000 0.915 324 S HN 0.563 nan 8.310 nan 0.000 0.439 325 T N 0.549 115.160 114.554 0.095 0.000 2.652 325 T HA -0.108 4.243 4.350 0.002 0.000 0.267 325 T C 1.830 176.475 174.700 -0.091 0.000 1.039 325 T CA 1.809 63.930 62.100 0.035 0.000 1.153 325 T CB -0.486 68.438 68.868 0.093 0.000 0.863 325 T HN 0.351 nan 8.240 nan 0.000 0.428 326 L N 0.313 121.351 121.223 -0.309 0.000 2.191 326 L HA 0.204 4.545 4.340 0.002 0.000 0.212 326 L C 2.242 178.958 176.870 -0.257 0.000 1.103 326 L CA 1.363 55.886 54.840 -0.529 0.000 0.769 326 L CB -0.497 40.839 42.059 -1.205 0.000 0.908 326 L HN 0.367 nan 8.230 nan 0.000 0.438 327 L N -0.660 120.475 121.223 -0.147 0.000 2.044 327 L HA -0.170 4.171 4.340 0.002 0.000 0.205 327 L C 2.961 179.828 176.870 -0.005 0.000 1.075 327 L CA 1.428 56.225 54.840 -0.072 0.000 0.747 327 L CB -0.882 41.133 42.059 -0.073 0.000 0.903 327 L HN 0.275 nan 8.230 nan 0.000 0.435 328 K N -0.389 120.011 120.400 -0.001 0.000 2.020 328 K HA -0.319 4.002 4.320 0.002 0.000 0.212 328 K C 2.155 178.794 176.600 0.065 0.000 1.050 328 K CA 2.060 58.368 56.287 0.036 0.000 0.929 328 K CB -2.017 30.500 32.500 0.027 0.000 0.714 328 K HN 0.520 nan 8.250 nan 0.000 0.443 329 C N -0.323 119.013 119.300 0.060 0.000 2.413 329 C HA -0.171 4.290 4.460 0.002 0.000 0.276 329 C C 2.785 177.886 174.990 0.184 0.000 1.236 329 C CA 1.053 60.144 59.018 0.122 0.000 1.735 329 C CB -1.286 26.546 27.740 0.153 0.000 2.031 329 C HN 0.746 nan 8.230 nan 0.000 0.474 330 C N 1.147 120.569 119.300 0.202 0.000 2.393 330 C HA -0.124 4.337 4.460 0.002 0.000 0.276 330 C C 2.604 177.718 174.990 0.207 0.000 1.215 330 C CA 1.779 60.940 59.018 0.238 0.000 1.743 330 C CB -1.641 26.194 27.740 0.159 0.000 2.044 330 C HN 0.722 nan 8.230 nan 0.000 0.464 331 N N 0.718 119.513 118.700 0.158 0.000 2.036 331 N HA -0.162 4.579 4.740 0.002 0.000 0.195 331 N C 1.741 177.357 175.510 0.176 0.000 1.037 331 N CA 1.972 55.131 53.050 0.181 0.000 0.855 331 N CB -0.796 37.804 38.487 0.189 0.000 1.033 331 N HN 0.780 nan 8.380 nan 0.000 0.423 332 E N 1.087 121.370 120.200 0.137 0.000 2.031 332 E HA -0.112 4.240 4.350 0.002 0.000 0.193 332 E C 1.975 178.650 176.600 0.124 0.000 0.994 332 E CA 1.381 57.842 56.400 0.102 0.000 0.800 332 E CB -0.608 29.139 29.700 0.079 0.000 0.752 332 E HN 0.009 nan 8.360 nan 0.000 0.447 333 V N 0.554 120.570 119.914 0.169 0.000 2.453 333 V HA -0.281 3.840 4.120 0.002 0.000 0.252 333 V C 2.255 178.530 176.094 0.302 0.000 1.068 333 V CA 2.116 64.552 62.300 0.227 0.000 1.070 333 V CB -0.908 31.049 31.823 0.223 0.000 0.664 333 V HN 0.342 nan 8.190 nan 0.000 0.461 334 Y N 1.640 122.007 120.300 0.110 0.000 2.286 334 Y HA -0.093 4.458 4.550 0.002 0.000 0.293 334 Y C 2.472 178.364 175.900 -0.013 0.000 1.124 334 Y CA 2.031 60.114 58.100 -0.027 0.000 1.178 334 Y CB -0.551 37.882 38.460 -0.045 0.000 1.010 334 Y HN 0.185 nan 8.280 nan 0.000 0.536 335 K N 0.081 120.501 120.400 0.034 0.000 2.020 335 K HA -0.237 4.084 4.320 0.002 0.000 0.212 335 K C 1.994 178.497 176.600 -0.161 0.000 1.050 335 K CA 2.442 58.672 56.287 -0.096 0.000 0.929 335 K CB -2.302 30.163 32.500 -0.059 0.000 0.714 335 K HN 0.631 nan 8.250 nan 0.000 0.443 336 T N -2.190 112.295 114.554 -0.114 0.000 2.896 336 T HA -0.135 4.216 4.350 0.002 0.000 0.270 336 T C 1.656 176.082 174.700 -0.456 0.000 1.104 336 T CA 1.676 63.623 62.100 -0.255 0.000 1.115 336 T CB -0.506 68.197 68.868 -0.275 0.000 0.843 336 T HN 0.438 nan 8.240 nan 0.000 0.523 337 F N 0.804 120.525 119.950 -0.382 0.000 2.653 337 F HA 0.440 4.968 4.527 0.002 0.000 0.288 337 F C 1.177 176.693 175.800 -0.474 0.000 1.121 337 F CA -0.595 57.144 58.000 -0.436 0.000 1.384 337 F CB 0.429 39.069 39.000 -0.600 0.000 1.115 337 F HN 0.187 nan 8.300 nan 0.000 0.599 338 N N 0.144 118.598 118.700 -0.409 0.000 2.701 338 N HA 0.102 4.843 4.740 0.002 0.000 0.258 338 N C -0.322 175.025 175.510 -0.273 0.000 1.262 338 N CA 0.070 52.904 53.050 -0.360 0.000 0.780 338 N CB 0.153 38.346 38.487 -0.489 0.000 1.380 338 N HN 0.108 nan 8.380 nan 0.000 0.548 339 N N 0.208 118.792 118.700 -0.193 0.000 2.084 339 N HA -0.129 4.612 4.740 0.002 0.000 0.190 339 N C 1.438 176.841 175.510 -0.179 0.000 1.030 339 N CA 1.596 54.545 53.050 -0.169 0.000 0.849 339 N CB 0.325 38.734 38.487 -0.130 0.000 1.012 339 N HN 0.383 nan 8.380 nan 0.000 0.423 340 V N -1.004 118.833 119.914 -0.129 0.000 3.570 340 V HA 0.128 4.249 4.120 0.002 0.000 0.293 340 V C -0.182 175.856 176.094 -0.093 0.000 1.237 340 V CA 0.421 62.660 62.300 -0.101 0.000 1.226 340 V CB -0.938 30.855 31.823 -0.050 0.000 1.028 340 V HN 0.180 nan 8.190 nan 0.000 0.430 341 Q N -0.585 119.121 119.800 -0.156 0.000 2.578 341 Q HA 0.590 4.931 4.340 0.002 0.000 0.284 341 Q C -1.785 174.112 176.000 -0.172 0.000 0.960 341 Q CA -0.646 55.120 55.803 -0.062 0.000 0.809 341 Q CB 2.392 31.204 28.738 0.124 0.000 1.462 341 Q HN 0.380 nan 8.270 nan 0.000 0.392 342 F N 1.721 121.703 119.950 0.054 0.000 2.458 342 F HA 0.526 5.054 4.527 0.002 0.000 0.330 342 F C -2.047 173.528 175.800 -0.375 0.000 1.082 342 F CA -2.117 55.826 58.000 -0.095 0.000 0.995 342 F CB 1.149 40.095 39.000 -0.090 0.000 1.170 342 F HN 0.212 nan 8.300 nan 0.000 0.478 343 P HA 0.286 nan 4.420 nan 0.000 0.284 343 P C -1.221 175.902 177.300 -0.294 0.000 1.253 343 P CA -0.335 62.345 63.100 -0.700 0.000 0.800 343 P CB 1.421 32.549 31.700 -0.953 0.000 0.961 344 A N 3.385 126.076 122.820 -0.214 0.000 2.366 344 A HA 0.488 4.809 4.320 0.002 0.000 0.272 344 A C -0.073 177.344 177.584 -0.277 0.000 1.135 344 A CA -0.286 51.614 52.037 -0.229 0.000 0.804 344 A CB -0.001 18.934 19.000 -0.108 0.000 1.064 344 A HN 0.386 nan 8.150 nan 0.000 0.499 345 V N 1.853 121.473 119.914 -0.490 0.000 2.604 345 V HA 0.629 4.750 4.120 0.002 0.000 0.305 345 V C -1.000 174.705 176.094 -0.648 0.000 1.043 345 V CA -0.247 61.825 62.300 -0.380 0.000 0.888 345 V CB 1.287 32.988 31.823 -0.203 0.000 0.995 345 V HN 0.754 nan 8.190 nan 0.000 0.429 346 F N 4.424 124.502 119.950 0.214 0.000 3.065 346 F HA 0.542 5.070 4.527 0.002 0.000 0.383 346 F C -0.553 175.396 175.800 0.247 0.000 1.259 346 F CA -0.249 57.930 58.000 0.298 0.000 1.217 346 F CB 0.883 40.039 39.000 0.261 0.000 2.042 346 F HN 0.156 nan 8.300 nan 0.000 0.641 347 L N 1.728 123.160 121.223 0.348 0.000 2.362 347 L HA 0.530 4.871 4.340 0.002 0.000 0.275 347 L C -0.714 176.325 176.870 0.282 0.000 0.998 347 L CA -0.861 54.117 54.840 0.230 0.000 0.820 347 L CB 2.320 44.442 42.059 0.105 0.000 1.270 347 L HN 0.318 nan 8.230 nan 0.000 0.415 348 N N 3.264 122.078 118.700 0.191 0.000 2.392 348 N HA 0.471 5.212 4.740 0.002 0.000 0.283 348 N C -1.321 174.250 175.510 0.100 0.000 1.003 348 N CA -0.431 52.724 53.050 0.175 0.000 0.892 348 N CB 1.117 39.649 38.487 0.074 0.000 1.193 348 N HN 0.494 nan 8.380 nan 0.000 0.487 349 L N 2.155 123.444 121.223 0.109 0.000 2.255 349 L HA 0.402 4.743 4.340 0.002 0.000 0.289 349 L C -0.026 176.894 176.870 0.083 0.000 1.046 349 L CA -0.690 54.196 54.840 0.076 0.000 0.816 349 L CB 0.996 43.104 42.059 0.082 0.000 1.197 349 L HN 0.554 nan 8.230 nan 0.000 0.427 350 E N 5.398 125.637 120.200 0.065 0.000 2.151 350 E HA 0.740 5.091 4.350 0.002 0.000 0.275 350 E C -1.082 175.560 176.600 0.070 0.000 0.936 350 E CA -0.360 56.075 56.400 0.059 0.000 0.777 350 E CB 1.209 30.934 29.700 0.042 0.000 1.108 350 E HN 0.492 nan 8.360 nan 0.000 0.401 351 L N 1.106 122.371 121.223 0.070 0.000 2.940 351 L HA 0.739 5.080 4.340 0.002 0.000 0.270 351 L C -2.680 174.215 176.870 0.041 0.000 1.030 351 L CA -2.075 52.814 54.840 0.081 0.000 0.928 351 L CB 1.903 44.046 42.059 0.139 0.000 1.506 351 L HN 0.288 nan 8.230 nan 0.000 0.405 352 P HA 0.111 nan 4.420 nan 0.000 0.271 352 P C 0.353 177.627 177.300 -0.043 0.000 1.220 352 P CA -0.321 62.765 63.100 -0.023 0.000 0.768 352 P CB 1.352 33.021 31.700 -0.051 0.000 0.848 353 M N 3.139 122.721 119.600 -0.030 0.000 2.358 353 M HA -0.158 4.323 4.480 0.002 0.000 0.264 353 M C 1.274 177.539 176.300 -0.058 0.000 1.064 353 M CA 1.774 57.054 55.300 -0.032 0.000 1.093 353 M CB -0.301 32.288 32.600 -0.019 0.000 1.401 353 M HN 0.265 nan 8.290 nan 0.000 0.440 354 S N 1.100 116.754 115.700 -0.077 0.000 2.420 354 S HA -0.131 4.341 4.470 0.002 0.000 0.237 354 S C 1.432 175.940 174.600 -0.153 0.000 1.023 354 S CA 1.052 59.190 58.200 -0.102 0.000 0.991 354 S CB -0.609 62.527 63.200 -0.107 0.000 0.792 354 S HN 0.638 nan 8.310 nan 0.000 0.488 355 L N 0.861 121.968 121.223 -0.193 0.000 2.791 355 L HA 0.463 4.804 4.340 0.002 0.000 0.239 355 L C -0.275 176.540 176.870 -0.092 0.000 1.203 355 L CA 0.003 54.684 54.840 -0.265 0.000 1.002 355 L CB -0.144 41.568 42.059 -0.578 0.000 1.295 355 L HN 0.203 nan 8.230 nan 0.000 0.504 356 I N -1.013 119.523 120.570 -0.056 0.000 2.509 356 I HA 0.298 4.469 4.170 0.002 0.000 0.293 356 I C -0.379 175.727 176.117 -0.019 0.000 1.020 356 I CA -0.548 60.742 61.300 -0.018 0.000 1.088 356 I CB 2.365 40.352 38.000 -0.021 0.000 1.267 356 I HN -0.076 nan 8.210 nan 0.000 0.430 363 D N 0.491 120.891 120.400 0.001 0.000 2.406 363 D HA 0.174 4.815 4.640 0.002 0.000 0.288 363 D C 0.587 176.888 176.300 0.002 0.000 1.186 363 D CA 0.084 54.084 54.000 0.000 0.000 1.098 363 D CB 1.197 41.992 40.800 -0.008 0.000 1.160 363 D HN 0.163 nan 8.370 nan 0.000 0.561 364 K N -0.948 119.450 120.400 -0.002 0.000 3.283 364 K HA 0.493 4.814 4.320 0.002 0.000 0.249 364 K C 0.503 177.095 176.600 -0.014 0.000 1.008 364 K CA -0.470 55.817 56.287 -0.000 0.000 1.687 364 K CB -0.621 31.884 32.500 0.009 0.000 2.788 364 K HN 0.109 nan 8.250 nan 0.000 0.849 365 R N 1.228 121.718 120.500 -0.017 0.000 3.641 365 R HA 0.264 4.605 4.340 0.002 0.000 0.189 365 R C -0.320 175.939 176.300 -0.068 0.000 1.706 365 R CA -0.072 56.007 56.100 -0.035 0.000 1.311 365 R CB -1.437 28.849 30.300 -0.025 0.000 1.330 365 R HN 0.325 nan 8.270 nan 0.000 0.727 366 V N 5.093 124.967 119.914 -0.067 0.000 2.356 366 V HA 0.247 4.369 4.120 0.002 0.000 0.258 366 V C 0.645 176.667 176.094 -0.119 0.000 1.065 366 V CA -0.379 61.866 62.300 -0.092 0.000 0.935 366 V CB -0.022 31.764 31.823 -0.062 0.000 1.061 366 V HN 0.750 nan 8.190 nan 0.000 0.484 367 I N 3.889 124.342 120.570 -0.195 0.000 2.440 367 I HA 0.665 4.836 4.170 0.002 0.000 0.294 367 I C -0.734 175.225 176.117 -0.264 0.000 0.995 367 I CA -0.433 60.738 61.300 -0.214 0.000 1.306 367 I CB 1.326 39.179 38.000 -0.245 0.000 1.407 367 I HN 0.281 nan 8.210 nan 0.000 0.501 368 L N 6.464 127.598 121.223 -0.148 0.000 2.406 368 L HA 0.523 4.864 4.340 0.002 0.000 0.272 368 L C -0.381 176.478 176.870 -0.018 0.000 0.980 368 L CA -0.616 54.174 54.840 -0.084 0.000 0.831 368 L CB 1.898 43.939 42.059 -0.029 0.000 1.253 368 L HN 0.647 nan 8.230 nan 0.000 0.406 369 L N 1.115 122.362 121.223 0.040 0.000 2.454 369 L HA 0.305 4.646 4.340 0.002 0.000 0.256 369 L C 0.226 177.201 176.870 0.175 0.000 1.136 369 L CA -0.786 54.130 54.840 0.127 0.000 0.804 369 L CB 0.532 42.715 42.059 0.207 0.000 1.181 369 L HN 0.512 nan 8.230 nan 0.000 0.469 370 H N 2.981 122.131 119.070 0.135 0.000 3.082 370 H HA -0.005 4.552 4.556 0.002 0.000 0.275 370 H C 0.375 175.849 175.328 0.244 0.000 1.032 370 H CA 0.357 56.496 56.048 0.151 0.000 1.477 370 H CB -0.123 29.683 29.762 0.073 0.000 1.520 370 H HN 0.537 nan 8.280 nan 0.000 0.521 371 N N 3.635 122.207 118.700 -0.213 0.000 2.771 371 N HA -0.228 4.513 4.740 0.002 0.000 0.249 371 N C 0.916 176.434 175.510 0.013 0.000 1.069 371 N CA 1.002 53.972 53.050 -0.133 0.000 0.688 371 N CB -1.030 37.361 38.487 -0.159 0.000 0.928 371 N HN 0.936 nan 8.380 nan 0.000 0.551 372 E N 0.013 120.241 120.200 0.046 0.000 2.219 372 E HA -0.228 4.123 4.350 0.002 0.000 0.198 372 E C 2.163 178.791 176.600 0.047 0.000 0.998 372 E CA 2.119 58.566 56.400 0.078 0.000 0.818 372 E CB 0.085 29.850 29.700 0.109 0.000 0.741 372 E HN 0.679 nan 8.360 nan 0.000 0.477 373 R N 0.480 121.003 120.500 0.039 0.000 2.083 373 R HA -0.039 4.302 4.340 0.002 0.000 0.237 373 R C 2.336 178.656 176.300 0.033 0.000 1.137 373 R CA 1.778 57.901 56.100 0.039 0.000 0.951 373 R CB -1.542 28.784 30.300 0.044 0.000 0.851 373 R HN 0.352 nan 8.270 nan 0.000 0.434 374 A N 0.422 123.264 122.820 0.037 0.000 1.858 374 A HA 0.020 4.341 4.320 0.002 0.000 0.216 374 A C 2.599 180.095 177.584 -0.147 0.000 1.190 374 A CA 1.734 53.763 52.037 -0.013 0.000 0.617 374 A CB -0.693 18.343 19.000 0.059 0.000 0.827 374 A HN 0.358 nan 8.150 nan 0.000 0.443 375 V N 0.656 120.492 119.914 -0.129 0.000 2.233 375 V HA -0.380 3.741 4.120 0.002 0.000 0.252 375 V C 2.443 178.510 176.094 -0.045 0.000 1.063 375 V CA 2.469 64.699 62.300 -0.117 0.000 1.032 375 V CB -0.940 30.860 31.823 -0.039 0.000 0.645 375 V HN 0.609 nan 8.190 nan 0.000 0.446 376 I N 0.064 120.622 120.570 -0.019 0.000 2.236 376 I HA -0.307 3.864 4.170 0.002 0.000 0.249 376 I C 2.233 178.389 176.117 0.065 0.000 1.102 376 I CA 1.898 63.209 61.300 0.019 0.000 1.365 376 I CB -0.575 37.432 38.000 0.012 0.000 1.051 376 I HN 0.431 nan 8.210 nan 0.000 0.420 377 D N 0.663 121.074 120.400 0.019 0.000 2.137 377 D HA -0.027 4.614 4.640 0.002 0.000 0.202 377 D C 2.319 178.611 176.300 -0.014 0.000 0.970 377 D CA 1.166 55.175 54.000 0.015 0.000 0.837 377 D CB 0.072 40.885 40.800 0.021 0.000 0.981 377 D HN 0.367 nan 8.370 nan 0.000 0.475 378 I N 0.472 120.995 120.570 -0.077 0.000 2.493 378 I HA -0.206 3.965 4.170 0.002 0.000 0.254 378 I C 2.211 178.304 176.117 -0.039 0.000 1.160 378 I CA 0.501 61.734 61.300 -0.111 0.000 1.445 378 I CB -0.102 37.743 38.000 -0.258 0.000 1.086 378 I HN -0.103 nan 8.210 nan 0.000 0.433 379 F N 1.957 121.834 119.950 -0.121 0.000 2.128 379 F HA -0.163 4.365 4.527 0.002 0.000 0.295 379 F C 2.516 178.282 175.800 -0.057 0.000 1.100 379 F CA 1.627 59.566 58.000 -0.102 0.000 1.260 379 F CB -0.295 38.633 39.000 -0.121 0.000 1.009 379 F HN -0.198 nan 8.300 nan 0.000 0.476 380 K N -0.278 120.098 120.400 -0.041 0.000 2.044 380 K HA -0.250 4.071 4.320 0.002 0.000 0.210 380 K C 2.111 178.643 176.600 -0.113 0.000 1.049 380 K CA 2.372 58.614 56.287 -0.076 0.000 0.927 380 K CB -0.568 31.957 32.500 0.042 0.000 0.713 380 K HN 0.511 nan 8.250 nan 0.000 0.443 381 T N -2.535 111.973 114.554 -0.075 0.000 2.942 381 T HA -0.038 4.313 4.350 0.002 0.000 0.265 381 T C 1.929 176.581 174.700 -0.080 0.000 1.062 381 T CA 1.590 63.663 62.100 -0.044 0.000 1.139 381 T CB -0.406 68.452 68.868 -0.017 0.000 0.883 381 T HN 0.128 nan 8.240 nan 0.000 0.468 382 T N 2.006 116.469 114.554 -0.152 0.000 2.788 382 T HA 0.066 4.417 4.350 0.002 0.000 0.268 382 T C 1.721 176.287 174.700 -0.223 0.000 1.044 382 T CA 1.280 63.282 62.100 -0.164 0.000 1.139 382 T CB -0.433 68.331 68.868 -0.173 0.000 0.867 382 T HN 0.247 nan 8.240 nan 0.000 0.454 383 L N 0.809 121.779 121.223 -0.422 0.000 2.023 383 L HA 0.101 4.442 4.340 0.002 0.000 0.205 383 L C 2.619 179.422 176.870 -0.112 0.000 1.073 383 L CA 1.746 56.328 54.840 -0.430 0.000 0.745 383 L CB -1.130 40.490 42.059 -0.732 0.000 0.900 383 L HN 0.153 nan 8.230 nan 0.000 0.435 384 S N -0.248 115.449 115.700 -0.005 0.000 2.368 384 S HA -0.294 4.177 4.470 0.002 0.000 0.226 384 S C 1.940 176.663 174.600 0.204 0.000 1.044 384 S CA 1.895 60.228 58.200 0.222 0.000 1.062 384 S CB -0.793 62.535 63.200 0.212 0.000 0.931 384 S HN 0.790 nan 8.310 nan 0.000 0.440 385 D N -0.827 119.631 120.400 0.098 0.000 2.310 385 D HA -0.179 4.462 4.640 0.002 0.000 0.212 385 D C 1.759 178.076 176.300 0.029 0.000 0.965 385 D CA 1.044 55.089 54.000 0.075 0.000 0.879 385 D CB -0.533 40.288 40.800 0.035 0.000 0.921 385 D HN 0.719 nan 8.370 nan 0.000 0.510 386 Y N -0.022 120.187 120.300 -0.153 0.000 2.263 386 Y HA -0.100 4.451 4.550 0.002 0.000 0.292 386 Y C 1.761 177.504 175.900 -0.261 0.000 1.130 386 Y CA 1.244 59.201 58.100 -0.237 0.000 1.179 386 Y CB -0.549 37.688 38.460 -0.372 0.000 0.998 386 Y HN -0.124 nan 8.280 nan 0.000 0.532 387 Y N 0.452 120.551 120.300 -0.333 0.000 2.220 387 Y HA -0.215 4.336 4.550 0.002 0.000 0.291 387 Y C 2.469 178.132 175.900 -0.395 0.000 1.129 387 Y CA 0.992 58.699 58.100 -0.656 0.000 1.161 387 Y CB -0.290 37.327 38.460 -1.404 0.000 0.997 387 Y HN 0.174 nan 8.280 nan 0.000 0.522 388 N N 0.438 119.191 118.700 0.087 0.000 2.094 388 N HA -0.186 4.555 4.740 0.002 0.000 0.191 388 N C 1.677 177.207 175.510 0.034 0.000 1.023 388 N CA 1.359 54.537 53.050 0.212 0.000 0.857 388 N CB -0.310 38.296 38.487 0.197 0.000 1.013 388 N HN 0.383 nan 8.380 nan 0.000 0.426 389 R N 0.701 121.161 120.500 -0.066 0.000 2.189 389 R HA -0.053 4.288 4.340 0.002 0.000 0.223 389 R C 2.028 178.235 176.300 -0.155 0.000 1.092 389 R CA 0.582 56.618 56.100 -0.106 0.000 0.989 389 R CB -0.073 30.148 30.300 -0.132 0.000 0.876 389 R HN 0.424 nan 8.270 nan 0.000 0.457 390 Q N 0.694 120.357 119.800 -0.230 0.000 2.187 390 Q HA -0.133 4.208 4.340 0.002 0.000 0.199 390 Q C 1.742 177.696 176.000 -0.077 0.000 0.957 390 Q CA 1.036 56.714 55.803 -0.209 0.000 0.857 390 Q CB 0.273 28.838 28.738 -0.290 0.000 0.929 390 Q HN 0.304 nan 8.270 nan 0.000 0.453 391 E N 0.236 120.422 120.200 -0.024 0.000 2.077 391 E HA -0.163 4.188 4.350 0.002 0.000 0.193 391 E C 1.785 178.386 176.600 0.001 0.000 0.989 391 E CA 0.805 57.216 56.400 0.017 0.000 0.800 391 E CB -0.024 29.721 29.700 0.075 0.000 0.746 391 E HN 0.380 nan 8.360 nan 0.000 0.452 392 L N 0.734 121.953 121.223 -0.007 0.000 2.549 392 L HA -0.069 4.272 4.340 0.002 0.000 0.230 392 L C 1.206 178.066 176.870 -0.017 0.000 1.162 392 L CA 0.074 54.907 54.840 -0.011 0.000 0.834 392 L CB -0.489 41.562 42.059 -0.013 0.000 0.947 392 L HN 0.120 nan 8.230 nan 0.000 0.452 393 A N 0.000 122.805 122.820 -0.025 0.000 2.254 393 A HA 0.000 4.321 4.320 0.002 0.000 0.244 393 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 393 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 393 A HN 0.000 nan 8.150 nan 0.000 0.486