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 3jxf_1_B DATA FIRST_RESID 31 DATA SEQUENCE PGSEEIGWSY TGALNQKNWG KKYPTcNSPK QSPINIDEDL TQVNVNLKKL DATA SEQUENCE KFQGWDKTSL ENTFIHNTGK TVEINLTNDY RVSGGVSEMV FKASKITFHW DATA SEQUENCE GKcNMSSDGS EHSLEGQKFP LEMQIYCFDA DRFSSFEEAV KGKGKLRALS DATA SEQUENCE ILFEVGTEEN LDFKAIIDGV ESVSRFGKQA ALDPFILLNL LPNSTDKYYI DATA SEQUENCE YNGSLTSPPc TDTVDWIVFK DTVSISESQL AVFcEVLTMQ QSGYVMLMDY DATA SEQUENCE LQNNFREQQY KFSRQVFSSY T 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 31 P HA 0.000 nan 4.420 nan 0.000 0.216 31 P C 0.000 177.311 177.300 0.019 0.000 1.155 31 P CA 0.000 63.113 63.100 0.022 0.000 0.800 31 P CB 0.000 31.712 31.700 0.020 0.000 0.726 32 G N 0.341 109.151 108.800 0.016 0.000 2.934 32 G HA2 -0.291 3.671 3.960 0.004 0.000 0.231 32 G HA3 -0.291 3.671 3.960 0.004 0.000 0.231 32 G C 0.668 175.577 174.900 0.015 0.000 1.235 32 G CA 1.495 46.603 45.100 0.013 0.000 0.812 32 G HN 1.366 nan 8.290 nan 0.000 0.521 33 S N 1.214 116.925 115.700 0.018 0.000 2.711 33 S HA 0.517 4.989 4.470 0.004 0.000 0.247 33 S C 0.170 174.789 174.600 0.032 0.000 1.079 33 S CA 0.481 58.693 58.200 0.021 0.000 1.050 33 S CB 0.378 63.588 63.200 0.016 0.000 0.885 33 S HN 1.033 nan 8.310 nan 0.000 0.498 34 E N 1.080 121.302 120.200 0.037 0.000 2.366 34 E HA 0.313 4.666 4.350 0.004 0.000 0.266 34 E C -0.642 175.997 176.600 0.066 0.000 1.051 34 E CA -0.675 55.756 56.400 0.052 0.000 0.884 34 E CB 0.618 30.347 29.700 0.050 0.000 1.006 34 E HN 0.415 nan 8.360 nan 0.000 0.417 35 E N 1.869 122.128 120.200 0.099 0.000 2.374 35 E HA 0.190 4.543 4.350 0.004 0.000 0.260 35 E C -0.078 176.624 176.600 0.169 0.000 1.101 35 E CA -0.540 55.953 56.400 0.156 0.000 0.907 35 E CB 0.835 30.670 29.700 0.226 0.000 1.014 35 E HN 0.426 nan 8.360 nan 0.000 0.427 36 I N 1.980 122.666 120.570 0.194 0.000 2.683 36 I HA -0.028 4.144 4.170 0.004 0.000 0.286 36 I C 1.061 177.356 176.117 0.296 0.000 1.175 36 I CA 0.230 61.625 61.300 0.157 0.000 1.429 36 I CB 0.154 38.133 38.000 -0.035 0.000 1.371 36 I HN 0.522 nan 8.210 nan 0.000 0.569 37 G N 7.905 116.804 108.800 0.164 0.000 2.380 37 G HA2 0.140 4.102 3.960 0.004 0.000 0.242 37 G HA3 0.140 4.102 3.960 0.004 0.000 0.242 37 G C -0.707 174.319 174.900 0.210 0.000 1.298 37 G CA -0.400 44.755 45.100 0.093 0.000 0.878 37 G HN 0.817 nan 8.290 nan 0.000 0.542 38 W N 0.716 122.030 121.300 0.023 0.000 3.029 38 W HA 0.776 5.439 4.660 0.005 0.000 0.339 38 W C -0.947 175.583 176.519 0.019 0.000 1.198 38 W CA -1.208 56.148 57.345 0.018 0.000 1.148 38 W CB 0.812 30.108 29.460 -0.274 0.000 1.451 38 W HN 0.499 nan 8.180 nan 0.000 0.564 39 S N -0.001 115.950 115.700 0.419 0.000 2.661 39 S HA 0.383 4.855 4.470 0.004 0.000 0.285 39 S C -0.102 174.772 174.600 0.456 0.000 1.138 39 S CA -0.482 57.842 58.200 0.207 0.000 0.855 39 S CB 2.143 65.413 63.200 0.117 0.000 1.136 39 S HN 0.463 nan 8.310 nan 0.000 0.484 40 Y N 1.585 122.124 120.300 0.397 0.000 2.286 40 Y HA -0.008 4.544 4.550 0.004 0.000 0.293 40 Y C 2.621 178.543 175.900 0.036 0.000 1.124 40 Y CA 1.510 59.756 58.100 0.243 0.000 1.178 40 Y CB 0.022 38.539 38.460 0.094 0.000 1.010 40 Y HN 0.834 nan 8.280 nan 0.000 0.536 41 T N -4.738 109.924 114.554 0.179 0.000 3.080 41 T HA 0.382 4.734 4.350 0.004 0.000 0.280 41 T C 1.187 175.922 174.700 0.059 0.000 0.926 41 T CA 0.258 62.400 62.100 0.070 0.000 0.883 41 T CB -0.350 68.537 68.868 0.032 0.000 1.194 41 T HN 0.162 nan 8.240 nan 0.000 0.541 42 G N 1.923 110.771 108.800 0.080 0.000 2.735 42 G HA2 0.580 4.542 3.960 0.004 0.000 0.192 42 G HA3 0.580 4.542 3.960 0.004 0.000 0.192 42 G C 0.395 175.333 174.900 0.063 0.000 1.547 42 G CA -0.349 44.782 45.100 0.053 0.000 1.080 42 G HN 0.718 nan 8.290 nan 0.000 0.569 43 A N -1.349 121.506 122.820 0.057 0.000 2.498 43 A HA 0.444 4.766 4.320 0.004 0.000 0.239 43 A C 0.734 178.401 177.584 0.138 0.000 1.068 43 A CA 0.102 52.183 52.037 0.072 0.000 0.766 43 A CB -0.067 18.965 19.000 0.054 0.000 1.003 43 A HN 1.704 nan 8.150 nan 0.000 0.497 44 L N 1.538 122.852 121.223 0.151 0.000 3.844 44 L HA -0.219 4.123 4.340 0.004 0.000 0.580 44 L C 0.662 177.718 176.870 0.310 0.000 1.156 44 L CA 1.069 56.054 54.840 0.241 0.000 0.848 44 L CB -1.521 40.728 42.059 0.315 0.000 1.283 44 L HN 1.019 nan 8.230 nan 0.000 0.803 45 N N 1.522 120.309 118.700 0.146 0.000 2.354 45 N HA 0.069 4.811 4.740 0.004 0.000 0.246 45 N C 0.832 176.166 175.510 -0.293 0.000 1.285 45 N CA -0.197 52.881 53.050 0.046 0.000 0.925 45 N CB 0.314 38.793 38.487 -0.013 0.000 1.174 45 N HN 0.696 nan 8.380 nan 0.000 0.478 46 Q N 0.131 119.528 119.800 -0.672 0.000 2.181 46 Q HA -0.170 4.172 4.340 0.004 0.000 0.205 46 Q C 1.109 176.545 176.000 -0.941 0.000 0.980 46 Q CA 1.019 55.785 55.803 -1.729 0.000 0.862 46 Q CB -0.149 27.754 28.738 -1.392 0.000 0.905 46 Q HN 0.472 nan 8.270 nan 0.000 0.429 47 K N 0.889 121.023 120.400 -0.443 0.000 2.211 47 K HA -0.084 4.238 4.320 0.004 0.000 0.204 47 K C 0.615 177.140 176.600 -0.125 0.000 1.047 47 K CA 1.263 57.417 56.287 -0.221 0.000 0.935 47 K CB -0.049 32.377 32.500 -0.124 0.000 0.728 47 K HN 0.424 nan 8.250 nan 0.000 0.452 48 N N -1.269 117.368 118.700 -0.106 0.000 2.184 48 N HA -0.001 4.741 4.740 0.004 0.000 0.206 48 N C 0.823 176.460 175.510 0.213 0.000 1.151 48 N CA -0.248 52.833 53.050 0.051 0.000 0.878 48 N CB 0.139 38.667 38.487 0.069 0.000 1.014 48 N HN 0.094 nan 8.380 nan 0.000 0.512 49 W N 1.334 122.685 121.300 0.085 0.000 2.308 49 W HA -0.017 4.645 4.660 0.003 0.000 0.301 49 W C 2.217 178.826 176.519 0.150 0.000 1.220 49 W CA 1.217 58.635 57.345 0.121 0.000 1.240 49 W CB -1.313 28.149 29.460 0.003 0.000 1.142 49 W HN 0.135 nan 8.180 nan 0.000 0.521 50 G N 0.016 109.012 108.800 0.325 0.000 2.501 50 G HA2 -0.255 3.707 3.960 0.004 0.000 0.220 50 G HA3 -0.255 3.707 3.960 0.004 0.000 0.220 50 G C 1.596 176.590 174.900 0.156 0.000 1.114 50 G CA 0.821 46.051 45.100 0.218 0.000 0.757 50 G HN 0.271 nan 8.290 nan 0.000 0.559 51 K N -0.341 120.151 120.400 0.153 0.000 2.217 51 K HA 0.038 4.360 4.320 0.004 0.000 0.202 51 K C 1.957 178.588 176.600 0.052 0.000 1.051 51 K CA 0.721 57.064 56.287 0.092 0.000 0.952 51 K CB 0.088 32.642 32.500 0.090 0.000 0.736 51 K HN 0.050 nan 8.250 nan 0.000 0.453 52 K N -0.728 119.704 120.400 0.052 0.000 2.435 52 K HA 0.121 4.443 4.320 0.004 0.000 0.199 52 K C -0.328 176.095 176.600 -0.296 0.000 1.153 52 K CA 0.389 56.595 56.287 -0.135 0.000 0.974 52 K CB 0.833 33.214 32.500 -0.198 0.000 0.997 52 K HN 0.020 nan 8.250 nan 0.000 0.547 53 Y N 1.171 121.495 120.300 0.040 0.000 2.805 53 Y HA 0.253 4.805 4.550 0.003 0.000 0.339 53 Y C -1.879 174.039 175.900 0.031 0.000 1.012 53 Y CA -2.258 55.844 58.100 0.003 0.000 1.262 53 Y CB 1.478 39.899 38.460 -0.065 0.000 1.100 53 Y HN -0.044 nan 8.280 nan 0.000 0.559 54 P HA -0.138 nan 4.420 nan 0.000 0.219 54 P C 1.378 178.742 177.300 0.106 0.000 1.146 54 P CA 1.598 64.758 63.100 0.099 0.000 0.808 54 P CB 0.321 32.055 31.700 0.056 0.000 0.779 55 T N -1.747 112.872 114.554 0.109 0.000 2.962 55 T HA -0.112 4.240 4.350 0.004 0.000 0.270 55 T C 1.559 176.326 174.700 0.111 0.000 1.088 55 T CA 0.904 63.059 62.100 0.092 0.000 1.127 55 T CB -1.203 67.707 68.868 0.069 0.000 0.883 55 T HN 0.184 nan 8.240 nan 0.000 0.493 56 c N 2.347 121.032 118.600 0.141 0.000 2.449 56 c HA 0.034 4.606 4.570 0.004 0.000 0.283 56 c C 2.032 176.226 174.090 0.173 0.000 1.453 56 c CA 0.097 56.535 56.329 0.182 0.000 1.779 56 c CB -1.198 41.481 42.510 0.282 0.000 1.779 56 c HN 0.548 nan 8.230 nan 0.000 0.546 57 N N 0.898 119.682 118.700 0.140 0.000 2.270 57 N HA 0.019 4.761 4.740 0.004 0.000 0.198 57 N C 0.694 176.264 175.510 0.101 0.000 1.117 57 N CA 0.195 53.316 53.050 0.119 0.000 0.845 57 N CB 0.063 38.604 38.487 0.090 0.000 0.980 57 N HN 0.624 nan 8.380 nan 0.000 0.486 58 S N 1.138 116.903 115.700 0.107 0.000 2.600 58 S HA 0.273 4.745 4.470 0.004 0.000 0.265 58 S C -1.860 172.813 174.600 0.122 0.000 1.325 58 S CA -0.749 57.502 58.200 0.086 0.000 1.002 58 S CB 1.421 64.676 63.200 0.092 0.000 0.921 58 S HN -0.081 nan 8.310 nan 0.000 0.554 59 P HA 0.273 nan 4.420 nan 0.000 0.257 59 P C -0.254 177.244 177.300 0.331 0.000 1.281 59 P CA 0.321 63.505 63.100 0.140 0.000 0.826 59 P CB -0.077 31.538 31.700 -0.142 0.000 1.237 60 K N 0.023 120.571 120.400 0.248 0.000 3.010 60 K HA 0.198 4.521 4.320 0.004 0.000 0.211 60 K C 0.112 176.873 176.600 0.268 0.000 1.146 60 K CA -0.295 56.148 56.287 0.259 0.000 1.070 60 K CB 0.482 33.103 32.500 0.202 0.000 0.908 60 K HN 0.105 nan 8.250 nan 0.000 0.463 61 Q N 0.536 120.500 119.800 0.274 0.000 2.227 61 Q HA 0.310 4.653 4.340 0.004 0.000 0.245 61 Q C -0.134 176.006 176.000 0.233 0.000 0.926 61 Q CA -0.030 55.916 55.803 0.239 0.000 0.895 61 Q CB 1.946 30.809 28.738 0.209 0.000 1.230 61 Q HN 0.072 nan 8.270 nan 0.000 0.450 62 S N 2.413 118.245 115.700 0.220 0.000 2.621 62 S HA 0.687 5.159 4.470 0.004 0.000 0.302 62 S C -2.277 172.310 174.600 -0.022 0.000 1.093 62 S CA -1.133 57.135 58.200 0.114 0.000 1.017 62 S CB 1.802 65.081 63.200 0.131 0.000 1.077 62 S HN 0.456 nan 8.310 nan 0.000 0.517 63 P HA 0.627 nan 4.420 nan 0.000 0.284 63 P C -1.006 176.113 177.300 -0.303 0.000 1.287 63 P CA -0.715 62.086 63.100 -0.498 0.000 0.824 63 P CB 0.724 31.878 31.700 -0.911 0.000 1.180 64 I N -3.383 117.003 120.570 -0.306 0.000 3.174 64 I HA 0.630 4.802 4.170 0.004 0.000 0.313 64 I C -0.798 175.187 176.117 -0.219 0.000 1.155 64 I CA -1.340 59.794 61.300 -0.276 0.000 0.977 64 I CB 2.049 39.818 38.000 -0.384 0.000 1.248 64 I HN 0.115 nan 8.210 nan 0.000 0.453 65 N N 1.774 120.340 118.700 -0.223 0.000 2.498 65 N HA 0.586 5.328 4.740 0.004 0.000 0.287 65 N C -1.456 173.914 175.510 -0.233 0.000 1.097 65 N CA -0.411 52.530 53.050 -0.182 0.000 0.973 65 N CB 1.228 39.616 38.487 -0.165 0.000 1.153 65 N HN 0.663 nan 8.380 nan 0.000 0.472 66 I N 1.911 122.342 120.570 -0.231 0.000 2.382 66 I HA 0.254 4.427 4.170 0.004 0.000 0.286 66 I C -0.895 175.041 176.117 -0.303 0.000 1.002 66 I CA -0.841 60.251 61.300 -0.346 0.000 1.135 66 I CB 1.532 39.219 38.000 -0.521 0.000 1.288 66 I HN 0.399 nan 8.210 nan 0.000 0.448 67 D N 5.256 125.498 120.400 -0.263 0.000 2.280 67 D HA 0.107 4.749 4.640 0.004 0.000 0.236 67 D C 0.908 177.092 176.300 -0.193 0.000 1.082 67 D CA -0.280 53.610 54.000 -0.183 0.000 0.834 67 D CB 2.070 42.793 40.800 -0.128 0.000 1.100 67 D HN 0.510 nan 8.370 nan 0.000 0.486 68 E N 2.252 122.377 120.200 -0.126 0.000 2.086 68 E HA -0.279 4.073 4.350 0.004 0.000 0.200 68 E C 1.017 177.603 176.600 -0.023 0.000 1.012 68 E CA 2.091 58.473 56.400 -0.031 0.000 0.812 68 E CB 0.019 29.772 29.700 0.090 0.000 0.743 68 E HN 0.600 nan 8.360 nan 0.000 0.453 69 D N -0.675 119.707 120.400 -0.029 0.000 2.351 69 D HA -0.162 4.480 4.640 0.004 0.000 0.216 69 D C 1.443 177.717 176.300 -0.044 0.000 0.968 69 D CA 0.943 54.928 54.000 -0.024 0.000 0.899 69 D CB -0.137 40.649 40.800 -0.022 0.000 0.907 69 D HN 0.380 nan 8.370 nan 0.000 0.514 70 L N 0.176 121.354 121.223 -0.076 0.000 2.728 70 L HA 0.235 4.578 4.340 0.004 0.000 0.238 70 L C 0.761 177.562 176.870 -0.115 0.000 1.143 70 L CA -0.151 54.635 54.840 -0.091 0.000 0.937 70 L CB -0.064 41.930 42.059 -0.109 0.000 1.225 70 L HN 0.127 nan 8.230 nan 0.000 0.507 71 T N -2.836 111.657 114.554 -0.101 0.000 2.902 71 T HA 0.243 4.595 4.350 0.004 0.000 0.280 71 T C -0.209 174.452 174.700 -0.065 0.000 0.992 71 T CA -0.549 61.489 62.100 -0.103 0.000 1.015 71 T CB 2.024 70.871 68.868 -0.035 0.000 1.044 71 T HN 0.097 nan 8.240 nan 0.000 0.520 72 Q N 1.590 121.330 119.800 -0.100 0.000 2.340 72 Q HA 0.464 4.806 4.340 0.004 0.000 0.259 72 Q C -1.144 174.909 176.000 0.088 0.000 0.964 72 Q CA -0.826 54.960 55.803 -0.029 0.000 0.900 72 Q CB 1.116 29.801 28.738 -0.089 0.000 1.228 72 Q HN 0.645 nan 8.270 nan 0.000 0.449 73 V N 4.977 124.944 119.914 0.089 0.000 2.521 73 V HA 0.111 4.234 4.120 0.004 0.000 0.286 73 V C -0.046 176.109 176.094 0.101 0.000 1.034 73 V CA 0.098 62.465 62.300 0.112 0.000 1.045 73 V CB 0.719 32.611 31.823 0.116 0.000 0.974 73 V HN 0.831 nan 8.190 nan 0.000 0.480 74 N N 2.835 121.601 118.700 0.111 0.000 2.504 74 N HA 0.356 5.098 4.740 0.004 0.000 0.280 74 N C 0.497 176.024 175.510 0.028 0.000 1.052 74 N CA -0.560 52.538 53.050 0.080 0.000 0.887 74 N CB 1.889 40.461 38.487 0.141 0.000 1.323 74 N HN 0.481 nan 8.380 nan 0.000 0.509 75 V N 0.981 120.878 119.914 -0.028 0.000 3.217 75 V HA 0.101 4.223 4.120 0.004 0.000 0.264 75 V C 0.887 176.977 176.094 -0.007 0.000 1.135 75 V CA 1.015 63.295 62.300 -0.033 0.000 1.142 75 V CB -0.389 31.353 31.823 -0.136 0.000 0.754 75 V HN 0.563 nan 8.190 nan 0.000 0.484 76 N N 0.772 119.464 118.700 -0.013 0.000 2.494 76 N HA 0.141 4.883 4.740 0.004 0.000 0.182 76 N C 0.579 176.085 175.510 -0.007 0.000 1.076 76 N CA 0.247 53.289 53.050 -0.014 0.000 0.908 76 N CB -0.356 38.116 38.487 -0.026 0.000 0.967 76 N HN 0.369 nan 8.380 nan 0.000 0.449 77 L N 1.606 122.832 121.223 0.005 0.000 2.559 77 L HA -0.025 4.317 4.340 0.004 0.000 0.282 77 L C 0.548 177.454 176.870 0.059 0.000 1.232 77 L CA 0.646 55.506 54.840 0.033 0.000 0.885 77 L CB 0.236 42.325 42.059 0.049 0.000 1.131 77 L HN 0.097 nan 8.230 nan 0.000 0.498 78 K N 4.343 124.777 120.400 0.057 0.000 2.297 78 K HA 0.119 4.441 4.320 0.004 0.000 0.286 78 K C 0.058 176.695 176.600 0.061 0.000 1.053 78 K CA -0.443 55.866 56.287 0.036 0.000 0.940 78 K CB 0.890 33.389 32.500 -0.003 0.000 1.019 78 K HN 0.397 nan 8.250 nan 0.000 0.475 79 K N 2.570 122.999 120.400 0.048 0.000 2.524 79 K HA -0.082 4.240 4.320 0.004 0.000 0.279 79 K C -0.248 176.307 176.600 -0.076 0.000 0.993 79 K CA -0.428 55.885 56.287 0.043 0.000 1.030 79 K CB 0.362 32.878 32.500 0.027 0.000 0.891 79 K HN 0.211 nan 8.250 nan 0.000 0.488 80 L N 4.003 125.136 121.223 -0.150 0.000 2.455 80 L HA 0.112 4.454 4.340 0.004 0.000 0.272 80 L C 0.047 176.602 176.870 -0.525 0.000 1.174 80 L CA 0.742 55.318 54.840 -0.439 0.000 0.869 80 L CB 0.519 42.244 42.059 -0.558 0.000 1.130 80 L HN 0.533 nan 8.230 nan 0.000 0.474 81 K N 3.563 123.583 120.400 -0.633 0.000 2.483 81 K HA 0.502 4.824 4.320 0.004 0.000 0.256 81 K C -1.427 174.773 176.600 -0.667 0.000 0.961 81 K CA -0.159 55.847 56.287 -0.468 0.000 0.873 81 K CB 0.484 32.842 32.500 -0.237 0.000 1.107 81 K HN 0.182 nan 8.250 nan 0.000 0.432 82 F N 2.531 122.294 119.950 -0.312 0.000 2.415 82 F HA 0.373 4.903 4.527 0.005 0.000 0.348 82 F C 0.258 175.948 175.800 -0.183 0.000 1.119 82 F CA -0.521 57.169 58.000 -0.517 0.000 1.069 82 F CB 1.806 40.306 39.000 -0.834 0.000 1.124 82 F HN 0.399 nan 8.300 nan 0.000 0.472 83 Q N 1.798 121.686 119.800 0.148 0.000 2.333 83 Q HA 0.511 4.853 4.340 0.004 0.000 0.268 83 Q C 0.610 176.870 176.000 0.433 0.000 1.007 83 Q CA 0.084 56.025 55.803 0.231 0.000 0.810 83 Q CB 1.644 30.467 28.738 0.142 0.000 1.264 83 Q HN 0.999 nan 8.270 nan 0.000 0.452 84 G N 3.160 112.175 108.800 0.358 0.000 2.199 84 G HA2 -0.250 3.712 3.960 0.004 0.000 0.254 84 G HA3 -0.250 3.712 3.960 0.004 0.000 0.254 84 G C 0.050 175.274 174.900 0.540 0.000 0.982 84 G CA 0.293 45.606 45.100 0.355 0.000 0.632 84 G HN 0.712 nan 8.290 nan 0.000 0.529 85 W N 1.946 123.394 121.300 0.246 0.000 2.519 85 W HA 0.196 4.858 4.660 0.004 0.000 0.266 85 W C 2.012 178.549 176.519 0.031 0.000 1.253 85 W CA 1.189 58.605 57.345 0.118 0.000 1.274 85 W CB -0.105 29.330 29.460 -0.042 0.000 1.114 85 W HN 0.520 nan 8.180 nan 0.000 0.596 86 D N -0.442 120.114 120.400 0.260 0.000 2.340 86 D HA -0.034 4.608 4.640 0.004 0.000 0.220 86 D C 0.444 176.796 176.300 0.086 0.000 1.039 86 D CA 0.517 54.593 54.000 0.126 0.000 0.866 86 D CB -0.175 40.681 40.800 0.093 0.000 0.913 86 D HN -0.095 nan 8.370 nan 0.000 0.523 87 K N 0.789 121.256 120.400 0.111 0.000 2.087 87 K HA 0.326 4.648 4.320 0.004 0.000 0.255 87 K C 0.246 176.846 176.600 -0.001 0.000 0.988 87 K CA -0.507 55.808 56.287 0.047 0.000 0.915 87 K CB 0.845 33.367 32.500 0.037 0.000 1.043 87 K HN -0.115 nan 8.250 nan 0.000 0.457 88 T N 1.369 115.892 114.554 -0.052 0.000 2.930 88 T HA 0.062 4.415 4.350 0.004 0.000 0.306 88 T C 0.448 175.036 174.700 -0.187 0.000 1.045 88 T CA -0.263 61.766 62.100 -0.120 0.000 1.134 88 T CB 0.265 69.077 68.868 -0.093 0.000 0.961 88 T HN 0.594 nan 8.240 nan 0.000 0.545 89 S N 3.266 118.748 115.700 -0.363 0.000 2.568 89 S HA 0.249 4.721 4.470 0.004 0.000 0.282 89 S C 0.327 174.784 174.600 -0.238 0.000 1.338 89 S CA -0.873 57.077 58.200 -0.416 0.000 1.045 89 S CB -0.030 62.612 63.200 -0.930 0.000 0.873 89 S HN 0.515 nan 8.310 nan 0.000 0.516 90 L N 1.514 122.628 121.223 -0.182 0.000 2.472 90 L HA 0.236 4.578 4.340 0.004 0.000 0.260 90 L C 2.045 178.857 176.870 -0.096 0.000 1.209 90 L CA -0.317 54.451 54.840 -0.120 0.000 0.817 90 L CB 0.116 42.115 42.059 -0.099 0.000 1.106 90 L HN 0.875 nan 8.230 nan 0.000 0.479 91 E N 1.068 121.223 120.200 -0.075 0.000 2.153 91 E HA -0.180 4.173 4.350 0.004 0.000 0.194 91 E C 0.743 177.276 176.600 -0.112 0.000 0.988 91 E CA 0.973 57.325 56.400 -0.080 0.000 0.811 91 E CB 0.161 29.829 29.700 -0.053 0.000 0.746 91 E HN 0.675 nan 8.360 nan 0.000 0.466 92 N N 0.404 119.075 118.700 -0.049 0.000 2.597 92 N HA -0.007 4.736 4.740 0.004 0.000 0.269 92 N C -1.043 174.491 175.510 0.040 0.000 1.204 92 N CA 0.065 53.122 53.050 0.013 0.000 0.947 92 N CB 0.388 38.985 38.487 0.183 0.000 1.258 92 N HN -0.190 nan 8.380 nan 0.000 0.508 93 T N 1.321 115.813 114.554 -0.103 0.000 2.728 93 T HA 0.342 4.695 4.350 0.004 0.000 0.296 93 T C -0.535 174.110 174.700 -0.093 0.000 0.940 93 T CA -0.196 61.925 62.100 0.036 0.000 1.013 93 T CB 0.007 68.941 68.868 0.110 0.000 0.912 93 T HN 0.085 nan 8.240 nan 0.000 0.484 94 F N 2.395 122.405 119.950 0.101 0.000 2.458 94 F HA 0.626 5.155 4.527 0.004 0.000 0.330 94 F C 0.307 176.173 175.800 0.109 0.000 1.082 94 F CA -1.238 56.812 58.000 0.083 0.000 0.995 94 F CB 1.203 40.228 39.000 0.043 0.000 1.170 94 F HN 0.394 nan 8.300 nan 0.000 0.478 95 I N 1.744 122.474 120.570 0.267 0.000 2.707 95 I HA 0.486 4.658 4.170 0.004 0.000 0.309 95 I C -1.387 174.895 176.117 0.274 0.000 1.001 95 I CA -0.590 60.843 61.300 0.222 0.000 1.129 95 I CB 1.477 39.541 38.000 0.107 0.000 1.308 95 I HN 0.692 nan 8.210 nan 0.000 0.466 96 H N 5.229 124.360 119.070 0.101 0.000 3.128 96 H HA 0.318 4.876 4.556 0.004 0.000 0.336 96 H C -1.435 173.910 175.328 0.028 0.000 1.026 96 H CA -0.864 55.218 56.048 0.057 0.000 1.376 96 H CB 0.887 30.681 29.762 0.054 0.000 1.882 96 H HN 0.522 nan 8.280 nan 0.000 0.479 97 N N 3.011 121.622 118.700 -0.149 0.000 2.415 97 N HA 0.026 4.768 4.740 0.004 0.000 0.250 97 N C 0.737 175.864 175.510 -0.639 0.000 1.127 97 N CA 0.679 53.572 53.050 -0.262 0.000 0.945 97 N CB 0.847 39.263 38.487 -0.118 0.000 1.196 97 N HN 0.789 nan 8.380 nan 0.000 0.499 98 T N 0.412 114.605 114.554 -0.601 0.000 3.100 98 T HA 0.206 4.559 4.350 0.004 0.000 0.253 98 T C 1.293 175.704 174.700 -0.481 0.000 1.118 98 T CA 0.566 62.297 62.100 -0.614 0.000 1.058 98 T CB -0.178 68.492 68.868 -0.330 0.000 0.953 98 T HN 0.563 nan 8.240 nan 0.000 0.515 99 G N 1.545 110.131 108.800 -0.357 0.000 2.241 99 G HA2 -0.253 3.709 3.960 0.004 0.000 0.244 99 G HA3 -0.253 3.709 3.960 0.004 0.000 0.244 99 G C 1.034 175.943 174.900 0.015 0.000 0.998 99 G CA 0.368 45.425 45.100 -0.071 0.000 0.621 99 G HN 0.489 nan 8.290 nan 0.000 0.519 100 K N -0.197 120.181 120.400 -0.036 0.000 2.399 100 K HA 0.351 4.673 4.320 0.004 0.000 0.196 100 K C 0.855 177.518 176.600 0.105 0.000 1.103 100 K CA 1.215 57.526 56.287 0.039 0.000 0.986 100 K CB 1.047 33.543 32.500 -0.006 0.000 0.952 100 K HN 0.557 nan 8.250 nan 0.000 0.541 101 T N -0.580 114.030 114.554 0.094 0.000 2.677 101 T HA 0.294 4.646 4.350 0.004 0.000 0.305 101 T C -1.883 172.972 174.700 0.258 0.000 1.569 101 T CA -0.601 61.609 62.100 0.184 0.000 0.984 101 T CB 1.022 69.955 68.868 0.109 0.000 1.629 101 T HN -0.125 nan 8.240 nan 0.000 0.494 102 V N 1.021 121.192 119.914 0.427 0.000 2.398 102 V HA 0.849 4.971 4.120 0.004 0.000 0.286 102 V C -0.249 176.051 176.094 0.344 0.000 1.026 102 V CA -0.540 61.928 62.300 0.280 0.000 0.868 102 V CB 1.246 33.185 31.823 0.194 0.000 0.982 102 V HN 0.941 nan 8.190 nan 0.000 0.443 103 E N 4.591 124.925 120.200 0.224 0.000 2.187 103 E HA 0.627 4.979 4.350 0.004 0.000 0.268 103 E C -1.365 175.387 176.600 0.253 0.000 0.896 103 E CA -0.964 55.579 56.400 0.239 0.000 0.766 103 E CB 2.137 31.932 29.700 0.159 0.000 1.142 103 E HN 0.845 nan 8.360 nan 0.000 0.408 104 I N 3.769 124.490 120.570 0.250 0.000 2.336 104 I HA 0.245 4.417 4.170 0.004 0.000 0.292 104 I C -0.177 176.060 176.117 0.199 0.000 0.991 104 I CA -0.840 60.597 61.300 0.228 0.000 1.227 104 I CB 1.334 39.462 38.000 0.213 0.000 1.366 104 I HN 0.376 nan 8.210 nan 0.000 0.466 105 N N 7.857 126.686 118.700 0.215 0.000 2.485 105 N HA 0.377 5.119 4.740 0.004 0.000 0.243 105 N C -0.584 175.049 175.510 0.205 0.000 0.987 105 N CA -0.395 52.766 53.050 0.186 0.000 0.940 105 N CB 1.525 40.115 38.487 0.172 0.000 1.122 105 N HN 0.417 nan 8.380 nan 0.000 0.509 106 L N 1.094 122.436 121.223 0.198 0.000 2.439 106 L HA 0.163 4.505 4.340 0.004 0.000 0.269 106 L C 1.515 178.486 176.870 0.169 0.000 1.179 106 L CA 0.196 55.178 54.840 0.236 0.000 0.828 106 L CB 0.576 42.811 42.059 0.293 0.000 1.106 106 L HN 0.461 nan 8.230 nan 0.000 0.467 107 T N -0.498 114.115 114.554 0.099 0.000 3.026 107 T HA 0.075 4.427 4.350 0.004 0.000 0.245 107 T C 0.663 175.281 174.700 -0.137 0.000 1.004 107 T CA -0.286 61.822 62.100 0.013 0.000 1.069 107 T CB 0.070 68.950 68.868 0.019 0.000 1.005 107 T HN 0.494 nan 8.240 nan 0.000 0.472 108 N N 2.680 121.151 118.700 -0.381 0.000 2.307 108 N HA 0.086 4.829 4.740 0.004 0.000 0.230 108 N C -0.245 174.920 175.510 -0.576 0.000 1.297 108 N CA 0.107 52.749 53.050 -0.680 0.000 0.884 108 N CB 0.202 37.808 38.487 -1.468 0.000 1.115 108 N HN 0.044 nan 8.380 nan 0.000 0.436 109 D N 0.726 120.888 120.400 -0.397 0.000 2.551 109 D HA 0.046 4.688 4.640 0.004 0.000 0.223 109 D C -1.005 175.224 176.300 -0.118 0.000 1.144 109 D CA -0.187 53.705 54.000 -0.181 0.000 1.025 109 D CB -0.713 40.038 40.800 -0.081 0.000 1.085 109 D HN 0.274 nan 8.370 nan 0.000 0.506 110 Y N 1.853 122.177 120.300 0.040 0.000 2.365 110 Y HA 0.350 4.902 4.550 0.003 0.000 0.340 110 Y C 1.004 177.087 175.900 0.305 0.000 1.016 110 Y CA -0.342 57.819 58.100 0.101 0.000 1.196 110 Y CB 0.647 38.954 38.460 -0.254 0.000 1.167 110 Y HN -0.040 nan 8.280 nan 0.000 0.509 111 R N 1.825 122.690 120.500 0.608 0.000 2.740 111 R HA 0.834 5.176 4.340 0.004 0.000 0.282 111 R C -1.495 175.043 176.300 0.397 0.000 0.969 111 R CA -1.248 55.099 56.100 0.412 0.000 0.918 111 R CB 2.871 33.291 30.300 0.200 0.000 1.175 111 R HN 0.457 nan 8.270 nan 0.000 0.464 112 V N 1.230 121.291 119.914 0.244 0.000 2.932 112 V HA 0.686 4.808 4.120 0.004 0.000 0.307 112 V C -1.286 174.808 176.094 0.001 0.000 1.147 112 V CA -0.234 62.056 62.300 -0.016 0.000 0.951 112 V CB 2.270 34.079 31.823 -0.024 0.000 1.031 112 V HN 1.022 nan 8.190 nan 0.000 0.426 113 S N 3.925 119.527 115.700 -0.163 0.000 2.638 113 S HA 1.062 5.535 4.470 0.004 0.000 0.274 113 S C -0.212 174.272 174.600 -0.194 0.000 1.157 113 S CA 0.021 58.181 58.200 -0.067 0.000 0.826 113 S CB 1.585 64.763 63.200 -0.037 0.000 1.139 113 S HN 2.672 nan 8.310 nan 0.000 0.474 114 G N -0.919 107.814 108.800 -0.111 0.000 2.353 114 G HA2 0.501 4.463 3.960 0.004 0.000 0.615 114 G HA3 0.501 4.463 3.960 0.004 0.000 0.615 114 G C 0.492 175.328 174.900 -0.107 0.000 1.280 114 G CA 0.438 45.458 45.100 -0.132 0.000 1.000 114 G HN 2.648 nan 8.290 nan 0.000 0.516 115 G N -1.838 106.938 108.800 -0.039 0.000 2.588 115 G HA2 0.012 3.975 3.960 0.004 0.000 0.273 115 G HA3 0.012 3.975 3.960 0.004 0.000 0.273 115 G C 1.738 176.652 174.900 0.023 0.000 1.211 115 G CA 2.602 47.735 45.100 0.055 0.000 0.958 115 G HN 2.453 nan 8.290 nan 0.000 0.543 116 V N -0.523 119.385 119.914 -0.010 0.000 3.573 116 V HA 0.533 4.655 4.120 0.004 0.000 0.270 116 V C 0.859 176.940 176.094 -0.021 0.000 1.221 116 V CA 1.942 64.215 62.300 -0.046 0.000 1.163 116 V CB -0.893 30.889 31.823 -0.068 0.000 0.847 116 V HN 2.498 nan 8.190 nan 0.000 0.468 117 S N -1.156 114.546 115.700 0.003 0.000 2.663 117 S HA 0.348 4.820 4.470 0.004 0.000 0.264 117 S C -0.224 174.384 174.600 0.015 0.000 1.112 117 S CA -0.170 58.037 58.200 0.013 0.000 0.823 117 S CB 1.019 64.240 63.200 0.035 0.000 1.111 117 S HN 0.229 nan 8.310 nan 0.000 0.476 118 E N 0.211 120.413 120.200 0.003 0.000 2.481 118 E HA 0.198 4.551 4.350 0.004 0.000 0.198 118 E C 0.437 177.028 176.600 -0.014 0.000 1.027 118 E CA -0.259 56.134 56.400 -0.011 0.000 0.900 118 E CB 0.265 29.951 29.700 -0.023 0.000 0.993 118 E HN 0.583 nan 8.360 nan 0.000 0.482 119 M N 2.219 121.816 119.600 -0.006 0.000 2.248 119 M HA -0.028 4.454 4.480 0.004 0.000 0.343 119 M C -0.578 175.656 176.300 -0.111 0.000 1.243 119 M CA 0.472 55.714 55.300 -0.096 0.000 1.025 119 M CB 0.524 33.039 32.600 -0.141 0.000 1.759 119 M HN -0.217 nan 8.290 nan 0.000 0.452 120 V N 6.982 126.769 119.914 -0.211 0.000 2.407 120 V HA 0.390 4.512 4.120 0.004 0.000 0.278 120 V C -0.581 175.340 176.094 -0.288 0.000 1.037 120 V CA -0.253 61.970 62.300 -0.129 0.000 0.900 120 V CB 0.979 32.753 31.823 -0.082 0.000 0.983 120 V HN 0.682 nan 8.190 nan 0.000 0.459 121 F N 3.225 123.154 119.950 -0.036 0.000 2.507 121 F HA 0.560 5.089 4.527 0.003 0.000 0.327 121 F C 0.246 176.020 175.800 -0.043 0.000 1.068 121 F CA -0.846 57.125 58.000 -0.048 0.000 0.965 121 F CB 1.745 40.744 39.000 -0.003 0.000 1.192 121 F HN 0.281 nan 8.300 nan 0.000 0.476 122 K N 1.801 122.186 120.400 -0.024 0.000 2.213 122 K HA 0.761 5.083 4.320 0.004 0.000 0.270 122 K C -1.007 175.660 176.600 0.111 0.000 1.002 122 K CA -0.558 55.701 56.287 -0.046 0.000 0.868 122 K CB 1.118 33.419 32.500 -0.332 0.000 1.093 122 K HN 0.752 nan 8.250 nan 0.000 0.454 123 A N 2.835 125.809 122.820 0.257 0.000 2.276 123 A HA 0.281 4.603 4.320 0.004 0.000 0.300 123 A C 0.515 178.241 177.584 0.237 0.000 1.235 123 A CA -0.230 51.956 52.037 0.249 0.000 0.867 123 A CB 0.539 19.662 19.000 0.204 0.000 1.137 123 A HN 0.905 nan 8.150 nan 0.000 0.527 124 S N 1.691 117.530 115.700 0.232 0.000 2.628 124 S HA 0.300 4.773 4.470 0.004 0.000 0.246 124 S C 0.313 174.971 174.600 0.096 0.000 1.062 124 S CA -0.085 58.249 58.200 0.224 0.000 1.028 124 S CB 0.120 63.549 63.200 0.382 0.000 0.985 124 S HN 0.615 nan 8.310 nan 0.000 0.551 125 K N 0.757 121.154 120.400 -0.005 0.000 2.469 125 K HA 0.657 4.979 4.320 0.004 0.000 0.254 125 K C -1.631 175.008 176.600 0.065 0.000 0.939 125 K CA -0.576 55.702 56.287 -0.015 0.000 0.812 125 K CB 2.294 34.667 32.500 -0.211 0.000 1.301 125 K HN 0.197 nan 8.250 nan 0.000 0.433 126 I N 1.786 122.411 120.570 0.093 0.000 2.498 126 I HA 0.311 4.483 4.170 0.004 0.000 0.290 126 I C -0.075 176.100 176.117 0.096 0.000 1.032 126 I CA -0.719 60.617 61.300 0.060 0.000 1.073 126 I CB 2.202 40.205 38.000 0.005 0.000 1.251 126 I HN 0.717 nan 8.210 nan 0.000 0.426 127 T N 1.609 116.204 114.554 0.068 0.000 2.907 127 T HA 0.764 5.116 4.350 0.004 0.000 0.290 127 T C -0.899 173.720 174.700 -0.135 0.000 1.066 127 T CA -0.652 61.523 62.100 0.124 0.000 1.012 127 T CB 2.041 71.048 68.868 0.233 0.000 1.184 127 T HN 0.209 nan 8.240 nan 0.000 0.522 128 F N -0.042 119.953 119.950 0.075 0.000 2.576 128 F HA 0.570 5.100 4.527 0.004 0.000 0.313 128 F C 0.212 175.892 175.800 -0.199 0.000 1.078 128 F CA -0.849 57.215 58.000 0.105 0.000 0.921 128 F CB 2.266 41.426 39.000 0.266 0.000 1.232 128 F HN 0.624 nan 8.300 nan 0.000 0.459 129 H N 1.173 120.494 119.070 0.418 0.000 2.667 129 H HA 0.347 4.905 4.556 0.004 0.000 0.353 129 H C -1.454 174.012 175.328 0.229 0.000 1.072 129 H CA -0.964 55.184 56.048 0.167 0.000 1.214 129 H CB 2.061 31.907 29.762 0.141 0.000 1.600 129 H HN 0.842 nan 8.280 nan 0.000 0.527 130 W N 1.698 123.085 121.300 0.144 0.000 3.038 130 W HA 0.695 5.358 4.660 0.004 0.000 0.347 130 W C -0.271 176.351 176.519 0.172 0.000 1.219 130 W CA -1.004 56.367 57.345 0.044 0.000 1.142 130 W CB 0.407 29.796 29.460 -0.118 0.000 1.484 130 W HN 0.616 nan 8.180 nan 0.000 0.586 131 G N 0.472 109.481 108.800 0.348 0.000 3.198 131 G HA2 0.203 4.165 3.960 0.004 0.000 0.203 131 G HA3 0.203 4.165 3.960 0.004 0.000 0.203 131 G C 0.393 175.477 174.900 0.306 0.000 1.950 131 G CA -0.375 44.898 45.100 0.289 0.000 0.798 131 G HN 0.279 nan 8.290 nan 0.000 0.720 132 K N -0.348 120.180 120.400 0.212 0.000 2.358 132 K HA 0.228 4.550 4.320 0.004 0.000 0.200 132 K C 0.388 177.067 176.600 0.132 0.000 1.030 132 K CA -0.162 56.227 56.287 0.169 0.000 1.097 132 K CB -0.247 32.314 32.500 0.102 0.000 0.862 132 K HN 0.451 nan 8.250 nan 0.000 0.534 133 c N 2.583 121.269 118.600 0.142 0.000 4.356 133 c HA -0.182 4.391 4.570 0.004 0.000 0.296 133 c C 0.759 174.864 174.090 0.025 0.000 1.424 133 c CA 0.699 57.066 56.329 0.063 0.000 2.000 133 c CB -2.932 39.592 42.510 0.022 0.000 1.262 133 c HN 0.697 nan 8.230 nan 0.000 0.789 134 N N -0.963 117.755 118.700 0.030 0.000 3.178 134 N HA 0.641 5.384 4.740 0.004 0.000 0.352 134 N C 0.659 176.175 175.510 0.010 0.000 1.423 134 N CA -0.753 52.305 53.050 0.012 0.000 0.698 134 N CB -0.062 38.431 38.487 0.010 0.000 1.400 134 N HN -0.041 nan 8.380 nan 0.000 0.586 135 M N -0.076 119.526 119.600 0.003 0.000 2.506 135 M HA 0.126 4.608 4.480 0.004 0.000 0.260 135 M C 0.309 176.603 176.300 -0.009 0.000 1.104 135 M CA 0.169 55.468 55.300 -0.002 0.000 1.112 135 M CB -1.544 31.053 32.600 -0.005 0.000 1.401 135 M HN 0.688 nan 8.290 nan 0.000 0.473 136 S N 1.231 116.927 115.700 -0.008 0.000 2.558 136 S HA 0.066 4.539 4.470 0.004 0.000 0.288 136 S C 0.932 175.512 174.600 -0.032 0.000 1.318 136 S CA -0.021 58.167 58.200 -0.020 0.000 1.056 136 S CB 0.239 63.434 63.200 -0.009 0.000 0.853 136 S HN 0.455 nan 8.310 nan 0.000 0.505 137 S N 0.589 116.248 115.700 -0.069 0.000 2.767 137 S HA 0.179 4.652 4.470 0.004 0.000 0.253 137 S C -0.143 174.377 174.600 -0.133 0.000 1.082 137 S CA -0.654 57.481 58.200 -0.108 0.000 1.148 137 S CB -0.633 62.457 63.200 -0.183 0.000 0.808 137 S HN 0.840 nan 8.310 nan 0.000 0.466 138 D N -0.493 119.852 120.400 -0.091 0.000 2.457 138 D HA 0.581 5.224 4.640 0.004 0.000 0.240 138 D C 0.623 176.842 176.300 -0.134 0.000 1.041 138 D CA -0.006 53.904 54.000 -0.151 0.000 0.861 138 D CB 1.784 42.513 40.800 -0.117 0.000 1.394 138 D HN 0.319 nan 8.370 nan 0.000 0.473 139 G N 1.554 110.133 108.800 -0.368 0.000 3.110 139 G HA2 -0.127 3.835 3.960 0.004 0.000 0.205 139 G HA3 -0.127 3.835 3.960 0.004 0.000 0.205 139 G C 0.247 174.944 174.900 -0.339 0.000 1.019 139 G CA 0.416 45.353 45.100 -0.272 0.000 0.826 139 G HN 0.782 nan 8.290 nan 0.000 0.481 140 S N 0.428 115.976 115.700 -0.253 0.000 2.600 140 S HA 0.566 5.038 4.470 0.004 0.000 0.265 140 S C 0.902 175.342 174.600 -0.267 0.000 1.325 140 S CA 0.583 58.728 58.200 -0.091 0.000 1.002 140 S CB 1.920 65.190 63.200 0.117 0.000 0.921 140 S HN 0.350 nan 8.310 nan 0.000 0.554 141 E N 0.314 120.429 120.200 -0.142 0.000 2.057 141 E HA 0.014 4.367 4.350 0.004 0.000 0.190 141 E C 0.199 176.612 176.600 -0.312 0.000 0.969 141 E CA 0.455 56.711 56.400 -0.240 0.000 0.812 141 E CB -0.188 29.306 29.700 -0.344 0.000 0.777 141 E HN 0.681 nan 8.360 nan 0.000 0.455 142 H N 0.947 119.932 119.070 -0.142 0.000 2.615 142 H HA 0.209 4.768 4.556 0.003 0.000 0.363 142 H C 0.274 175.582 175.328 -0.034 0.000 1.148 142 H CA 0.245 56.215 56.048 -0.130 0.000 1.401 142 H CB 1.304 30.983 29.762 -0.139 0.000 1.461 142 H HN 0.073 nan 8.280 nan 0.000 0.588 143 S N 1.862 117.614 115.700 0.087 0.000 2.599 143 S HA 0.649 5.121 4.470 0.004 0.000 0.287 143 S C -0.789 173.873 174.600 0.104 0.000 1.105 143 S CA -1.071 57.197 58.200 0.114 0.000 0.899 143 S CB 1.760 64.945 63.200 -0.024 0.000 1.100 143 S HN 0.426 nan 8.310 nan 0.000 0.482 144 L N 1.656 122.994 121.223 0.192 0.000 2.356 144 L HA 0.555 4.897 4.340 0.004 0.000 0.277 144 L C -0.294 176.604 176.870 0.048 0.000 0.996 144 L CA -0.649 54.263 54.840 0.121 0.000 0.822 144 L CB 1.374 43.590 42.059 0.261 0.000 1.256 144 L HN 0.846 nan 8.230 nan 0.000 0.413 145 E N 2.366 122.550 120.200 -0.026 0.000 2.476 145 E HA -0.262 4.090 4.350 0.004 0.000 0.251 145 E C 1.074 177.638 176.600 -0.061 0.000 1.130 145 E CA 1.000 57.376 56.400 -0.040 0.000 0.736 145 E CB -1.526 28.170 29.700 -0.007 0.000 1.298 145 E HN 1.169 nan 8.360 nan 0.000 0.400 146 G N -0.390 108.363 108.800 -0.078 0.000 2.189 146 G HA2 -0.369 3.593 3.960 0.004 0.000 0.267 146 G HA3 -0.369 3.593 3.960 0.004 0.000 0.267 146 G C 0.158 174.984 174.900 -0.124 0.000 0.975 146 G CA 0.712 45.753 45.100 -0.098 0.000 0.644 146 G HN 0.303 nan 8.290 nan 0.000 0.537 147 Q N 0.580 120.295 119.800 -0.141 0.000 2.296 147 Q HA 0.395 4.737 4.340 0.004 0.000 0.257 147 Q C 0.443 176.225 176.000 -0.362 0.000 0.942 147 Q CA -0.080 55.556 55.803 -0.279 0.000 0.939 147 Q CB 1.167 29.694 28.738 -0.351 0.000 1.198 147 Q HN 0.437 nan 8.270 nan 0.000 0.429 148 K N 1.652 121.833 120.400 -0.365 0.000 2.098 148 K HA 0.487 4.809 4.320 0.004 0.000 0.244 148 K C -0.620 175.662 176.600 -0.530 0.000 1.014 148 K CA -0.235 55.877 56.287 -0.292 0.000 0.917 148 K CB 0.736 33.089 32.500 -0.246 0.000 1.072 148 K HN 0.289 nan 8.250 nan 0.000 0.477 149 F N 0.168 120.074 119.950 -0.074 0.000 2.611 149 F HA 0.290 4.819 4.527 0.004 0.000 0.324 149 F C -1.626 174.159 175.800 -0.026 0.000 1.061 149 F CA -2.288 55.701 58.000 -0.018 0.000 0.954 149 F CB 1.311 40.337 39.000 0.044 0.000 1.301 149 F HN 0.375 nan 8.300 nan 0.000 0.482 150 P HA 0.023 nan 4.420 nan 0.000 0.229 150 P C -0.608 176.750 177.300 0.096 0.000 1.160 150 P CA 0.997 64.154 63.100 0.096 0.000 0.777 150 P CB 0.626 32.372 31.700 0.077 0.000 0.814 151 L N -1.331 119.979 121.223 0.144 0.000 2.506 151 L HA 0.571 4.913 4.340 0.004 0.000 0.257 151 L C -1.535 175.488 176.870 0.255 0.000 0.964 151 L CA -1.000 53.873 54.840 0.054 0.000 0.836 151 L CB 2.582 44.430 42.059 -0.351 0.000 1.384 151 L HN -0.297 nan 8.230 nan 0.000 0.410 152 E N 4.361 124.724 120.200 0.272 0.000 2.292 152 E HA 0.526 4.878 4.350 0.004 0.000 0.272 152 E C -1.778 175.042 176.600 0.367 0.000 0.881 152 E CA -0.732 55.892 56.400 0.375 0.000 0.754 152 E CB 1.899 31.776 29.700 0.295 0.000 1.201 152 E HN 0.771 nan 8.360 nan 0.000 0.425 153 M N 3.682 123.519 119.600 0.394 0.000 2.364 153 M HA 0.368 4.850 4.480 0.004 0.000 0.334 153 M C -1.573 174.803 176.300 0.126 0.000 1.107 153 M CA -0.352 54.985 55.300 0.061 0.000 0.988 153 M CB 1.538 34.207 32.600 0.114 0.000 1.673 153 M HN 0.549 nan 8.290 nan 0.000 0.441 154 Q N 5.026 124.862 119.800 0.061 0.000 2.321 154 Q HA 0.584 4.926 4.340 0.004 0.000 0.270 154 Q C -1.446 174.514 176.000 -0.066 0.000 1.032 154 Q CA -0.522 55.348 55.803 0.111 0.000 0.784 154 Q CB 2.953 31.885 28.738 0.324 0.000 1.264 154 Q HN 0.723 nan 8.270 nan 0.000 0.448 155 I N 2.581 123.058 120.570 -0.154 0.000 2.378 155 I HA 0.350 4.522 4.170 0.004 0.000 0.291 155 I C -1.065 174.859 176.117 -0.321 0.000 0.992 155 I CA -0.813 60.413 61.300 -0.124 0.000 1.154 155 I CB 0.781 38.792 38.000 0.018 0.000 1.315 155 I HN 0.523 nan 8.210 nan 0.000 0.448 156 Y N 4.674 124.899 120.300 -0.126 0.000 2.360 156 Y HA 0.549 5.101 4.550 0.003 0.000 0.337 156 Y C 0.048 175.905 175.900 -0.070 0.000 1.039 156 Y CA -0.484 57.491 58.100 -0.207 0.000 1.109 156 Y CB 1.668 39.803 38.460 -0.541 0.000 1.201 156 Y HN 0.516 nan 8.280 nan 0.000 0.458 157 C N 3.579 123.028 119.300 0.248 0.000 2.994 157 C HA 0.823 5.285 4.460 0.004 0.000 0.304 157 C C -0.754 174.615 174.990 0.632 0.000 1.273 157 C CA -1.429 57.822 59.018 0.388 0.000 1.537 157 C CB 0.741 28.616 27.740 0.224 0.000 2.001 157 C HN 0.812 nan 8.230 nan 0.000 0.471 158 F N -1.014 119.241 119.950 0.508 0.000 2.715 158 F HA 0.673 5.202 4.527 0.003 0.000 0.318 158 F C -0.937 175.100 175.800 0.394 0.000 1.141 158 F CA -0.771 57.518 58.000 0.481 0.000 0.950 158 F CB 0.741 39.941 39.000 0.333 0.000 1.374 158 F HN 0.414 nan 8.300 nan 0.000 0.477 159 D N 1.423 122.004 120.400 0.302 0.000 2.352 159 D HA 0.374 5.016 4.640 0.004 0.000 0.245 159 D C 0.809 177.158 176.300 0.081 0.000 1.224 159 D CA 0.196 54.189 54.000 -0.011 0.000 0.879 159 D CB 1.502 42.303 40.800 0.002 0.000 1.057 159 D HN 0.827 nan 8.370 nan 0.000 0.491 160 A N 3.804 126.473 122.820 -0.252 0.000 2.209 160 A HA -0.078 4.245 4.320 0.004 0.000 0.212 160 A C 1.484 179.106 177.584 0.064 0.000 1.158 160 A CA 0.598 52.587 52.037 -0.080 0.000 0.742 160 A CB 0.137 19.003 19.000 -0.224 0.000 0.790 160 A HN 0.474 nan 8.150 nan 0.000 0.472 161 D N -0.841 119.558 120.400 -0.002 0.000 2.327 161 D HA 0.020 4.663 4.640 0.004 0.000 0.205 161 D C 1.838 178.106 176.300 -0.055 0.000 0.989 161 D CA 0.398 54.382 54.000 -0.027 0.000 0.873 161 D CB 0.070 40.830 40.800 -0.066 0.000 0.955 161 D HN 0.262 nan 8.370 nan 0.000 0.515 162 R N -0.531 119.930 120.500 -0.065 0.000 2.206 162 R HA 0.193 4.535 4.340 0.004 0.000 0.198 162 R C 0.145 176.103 176.300 -0.570 0.000 0.986 162 R CA 0.239 56.136 56.100 -0.338 0.000 1.029 162 R CB 0.422 30.469 30.300 -0.421 0.000 0.966 162 R HN 0.111 nan 8.270 nan 0.000 0.487 163 F N -0.703 119.346 119.950 0.165 0.000 2.613 163 F HA 0.185 4.714 4.527 0.003 0.000 0.314 163 F C 1.282 177.228 175.800 0.244 0.000 1.075 163 F CA -0.855 57.245 58.000 0.166 0.000 0.945 163 F CB 1.776 40.862 39.000 0.144 0.000 1.310 163 F HN -0.209 nan 8.300 nan 0.000 0.467 164 S N -0.984 114.912 115.700 0.327 0.000 2.524 164 S HA 0.250 4.723 4.470 0.004 0.000 0.216 164 S C 0.252 174.964 174.600 0.187 0.000 0.987 164 S CA 0.455 58.797 58.200 0.237 0.000 0.909 164 S CB -0.270 63.011 63.200 0.135 0.000 0.781 164 S HN 0.689 nan 8.310 nan 0.000 0.521 165 S N -0.636 115.033 115.700 -0.052 0.000 2.587 165 S HA 0.546 5.018 4.470 0.004 0.000 0.269 165 S C -0.005 173.971 174.600 -1.040 0.000 1.154 165 S CA -0.797 57.159 58.200 -0.408 0.000 0.824 165 S CB 0.128 63.249 63.200 -0.132 0.000 1.118 165 S HN 0.031 nan 8.310 nan 0.000 0.462 166 F N 1.909 121.140 119.950 -1.199 0.000 2.126 166 F HA 0.014 4.544 4.527 0.004 0.000 0.299 166 F C 2.047 177.556 175.800 -0.486 0.000 1.096 166 F CA 2.332 59.804 58.000 -0.878 0.000 1.255 166 F CB -0.469 38.344 39.000 -0.312 0.000 0.997 166 F HN 0.796 nan 8.300 nan 0.000 0.479 167 E N 0.346 120.373 120.200 -0.288 0.000 2.085 167 E HA -0.206 4.146 4.350 0.004 0.000 0.194 167 E C 2.150 178.539 176.600 -0.351 0.000 0.994 167 E CA 1.632 57.871 56.400 -0.268 0.000 0.801 167 E CB -0.343 29.305 29.700 -0.087 0.000 0.743 167 E HN 0.393 nan 8.360 nan 0.000 0.453 168 E N 0.231 120.240 120.200 -0.318 0.000 2.072 168 E HA -0.135 4.217 4.350 0.004 0.000 0.191 168 E C 2.103 178.338 176.600 -0.608 0.000 0.985 168 E CA 1.112 57.358 56.400 -0.257 0.000 0.801 168 E CB -0.439 29.245 29.700 -0.026 0.000 0.750 168 E HN 0.278 nan 8.360 nan 0.000 0.452 169 A N 1.104 123.329 122.820 -0.992 0.000 1.892 169 A HA -0.178 4.144 4.320 0.004 0.000 0.218 169 A C 2.634 179.650 177.584 -0.947 0.000 1.188 169 A CA 1.785 52.889 52.037 -1.556 0.000 0.631 169 A CB -0.791 17.652 19.000 -0.930 0.000 0.822 169 A HN 0.150 nan 8.150 nan 0.000 0.447 170 V N 0.081 119.524 119.914 -0.786 0.000 2.407 170 V HA -0.256 3.866 4.120 0.004 0.000 0.248 170 V C 2.526 178.410 176.094 -0.350 0.000 1.055 170 V CA 2.350 64.311 62.300 -0.565 0.000 1.049 170 V CB -0.634 30.827 31.823 -0.604 0.000 0.662 170 V HN 0.679 nan 8.190 nan 0.000 0.455 171 K N 0.359 120.569 120.400 -0.318 0.000 2.057 171 K HA -0.124 4.198 4.320 0.004 0.000 0.207 171 K C 1.835 178.363 176.600 -0.119 0.000 1.049 171 K CA 1.556 57.740 56.287 -0.171 0.000 0.931 171 K CB -0.405 32.020 32.500 -0.126 0.000 0.714 171 K HN 0.523 nan 8.250 nan 0.000 0.440 172 G N 0.291 108.994 108.800 -0.161 0.000 3.141 172 G HA2 -0.030 3.932 3.960 0.004 0.000 0.218 172 G HA3 -0.030 3.932 3.960 0.004 0.000 0.218 172 G C -0.420 174.489 174.900 0.016 0.000 1.170 172 G CA -0.248 44.863 45.100 0.019 0.000 0.769 172 G HN 0.248 nan 8.290 nan 0.000 0.546 173 K N -0.357 119.985 120.400 -0.097 0.000 3.148 173 K HA -0.121 4.201 4.320 0.004 0.000 0.267 173 K C 1.078 177.682 176.600 0.006 0.000 0.996 173 K CA 0.587 56.844 56.287 -0.049 0.000 0.737 173 K CB -1.731 30.775 32.500 0.010 0.000 1.308 173 K HN 0.487 nan 8.250 nan 0.000 0.470 174 G N 0.408 109.157 108.800 -0.084 0.000 2.599 174 G HA2 0.299 4.262 3.960 0.004 0.000 0.264 174 G HA3 0.299 4.262 3.960 0.004 0.000 0.264 174 G C -0.489 174.477 174.900 0.111 0.000 1.200 174 G CA -0.881 44.290 45.100 0.118 0.000 0.896 174 G HN 0.193 nan 8.290 nan 0.000 0.536 175 K N -0.206 120.325 120.400 0.218 0.000 2.416 175 K HA 0.292 4.615 4.320 0.004 0.000 0.283 175 K C -0.190 176.607 176.600 0.330 0.000 1.037 175 K CA 0.330 56.764 56.287 0.245 0.000 0.995 175 K CB 0.582 33.263 32.500 0.302 0.000 0.938 175 K HN 0.204 nan 8.250 nan 0.000 0.475 176 L N 2.720 124.053 121.223 0.183 0.000 2.333 176 L HA 0.590 4.933 4.340 0.004 0.000 0.269 176 L C -0.285 176.491 176.870 -0.157 0.000 1.010 176 L CA -1.080 53.842 54.840 0.135 0.000 0.818 176 L CB 1.998 44.116 42.059 0.098 0.000 1.306 176 L HN 0.532 nan 8.230 nan 0.000 0.430 177 R N 1.412 121.715 120.500 -0.328 0.000 2.621 177 R HA 0.858 5.201 4.340 0.004 0.000 0.292 177 R C -1.608 174.396 176.300 -0.494 0.000 0.969 177 R CA -0.317 55.415 56.100 -0.614 0.000 0.887 177 R CB 2.086 31.705 30.300 -1.135 0.000 1.180 177 R HN 0.776 nan 8.270 nan 0.000 0.450 178 A N 4.240 126.618 122.820 -0.737 0.000 2.414 178 A HA 0.668 4.990 4.320 0.004 0.000 0.306 178 A C -1.779 175.458 177.584 -0.579 0.000 1.054 178 A CA -0.721 50.759 52.037 -0.929 0.000 0.724 178 A CB 1.418 19.276 19.000 -1.904 0.000 1.267 178 A HN 0.510 nan 8.150 nan 0.000 0.418 179 L N 1.223 122.282 121.223 -0.274 0.000 2.341 179 L HA 0.663 5.005 4.340 0.004 0.000 0.278 179 L C 0.485 177.475 176.870 0.200 0.000 1.005 179 L CA -0.214 54.632 54.840 0.009 0.000 0.818 179 L CB 2.049 44.224 42.059 0.194 0.000 1.259 179 L HN 0.618 nan 8.230 nan 0.000 0.418 180 S N 3.506 119.356 115.700 0.251 0.000 2.433 180 S HA 0.786 5.258 4.470 0.004 0.000 0.310 180 S C -0.669 174.076 174.600 0.242 0.000 1.097 180 S CA -0.392 57.965 58.200 0.260 0.000 1.103 180 S CB 0.292 63.539 63.200 0.079 0.000 0.992 180 S HN 0.359 nan 8.310 nan 0.000 0.469 181 I N 5.314 126.022 120.570 0.230 0.000 2.406 181 I HA 0.481 4.653 4.170 0.004 0.000 0.290 181 I C -0.538 175.580 176.117 0.003 0.000 0.999 181 I CA -0.255 61.116 61.300 0.119 0.000 1.124 181 I CB 1.722 39.760 38.000 0.063 0.000 1.289 181 I HN 0.594 nan 8.210 nan 0.000 0.441 182 L N 5.629 126.727 121.223 -0.208 0.000 2.331 182 L HA 0.602 4.945 4.340 0.004 0.000 0.275 182 L C -0.999 175.616 176.870 -0.424 0.000 1.022 182 L CA -0.552 54.120 54.840 -0.279 0.000 0.812 182 L CB 1.218 42.851 42.059 -0.711 0.000 1.257 182 L HN 0.302 nan 8.230 nan 0.000 0.435 183 F N 0.257 120.112 119.950 -0.157 0.000 2.522 183 F HA 0.515 5.044 4.527 0.004 0.000 0.324 183 F C 0.198 176.045 175.800 0.078 0.000 1.077 183 F CA -0.651 57.310 58.000 -0.064 0.000 0.944 183 F CB 1.764 40.724 39.000 -0.067 0.000 1.175 183 F HN 0.372 nan 8.300 nan 0.000 0.468 184 E N 0.687 121.024 120.200 0.228 0.000 2.277 184 E HA 0.502 4.854 4.350 0.004 0.000 0.266 184 E C -1.396 175.289 176.600 0.142 0.000 0.901 184 E CA -1.090 55.441 56.400 0.219 0.000 0.782 184 E CB 2.890 32.703 29.700 0.189 0.000 1.228 184 E HN 0.225 nan 8.360 nan 0.000 0.424 185 V N 2.460 122.436 119.914 0.103 0.000 2.427 185 V HA 0.266 4.389 4.120 0.004 0.000 0.268 185 V C 0.680 176.802 176.094 0.045 0.000 1.046 185 V CA 0.120 62.457 62.300 0.060 0.000 0.970 185 V CB 0.749 32.595 31.823 0.038 0.000 1.001 185 V HN 0.766 nan 8.190 nan 0.000 0.476 186 G N 3.429 112.251 108.800 0.037 0.000 2.568 186 G HA2 0.372 4.334 3.960 0.004 0.000 0.293 186 G HA3 0.372 4.334 3.960 0.004 0.000 0.293 186 G C 0.835 175.746 174.900 0.019 0.000 1.347 186 G CA 0.152 45.269 45.100 0.028 0.000 1.039 186 G HN 0.538 nan 8.290 nan 0.000 0.523 187 T N -0.078 114.486 114.554 0.016 0.000 2.939 187 T HA 0.090 4.443 4.350 0.004 0.000 0.254 187 T C 0.910 175.616 174.700 0.010 0.000 1.041 187 T CA 1.136 63.243 62.100 0.011 0.000 1.142 187 T CB -0.156 68.718 68.868 0.010 0.000 0.874 187 T HN 0.679 nan 8.240 nan 0.000 0.452 188 E N 1.577 121.785 120.200 0.014 0.000 2.232 188 E HA 0.412 4.764 4.350 0.004 0.000 0.265 188 E C -0.576 176.036 176.600 0.020 0.000 1.001 188 E CA -0.778 55.632 56.400 0.015 0.000 0.870 188 E CB 1.321 31.031 29.700 0.017 0.000 1.175 188 E HN 0.223 nan 8.360 nan 0.000 0.407 189 E N 1.449 121.661 120.200 0.021 0.000 2.376 189 E HA -0.066 4.287 4.350 0.004 0.000 0.266 189 E C -0.491 176.140 176.600 0.051 0.000 1.009 189 E CA -0.329 56.088 56.400 0.028 0.000 0.902 189 E CB 0.556 30.270 29.700 0.023 0.000 0.972 189 E HN 0.395 nan 8.360 nan 0.000 0.439 190 N N 5.303 124.047 118.700 0.073 0.000 2.439 190 N HA 0.031 4.774 4.740 0.004 0.000 0.243 190 N C 0.747 176.361 175.510 0.172 0.000 1.088 190 N CA 0.061 53.191 53.050 0.132 0.000 0.940 190 N CB 0.463 39.048 38.487 0.164 0.000 1.180 190 N HN 0.624 nan 8.380 nan 0.000 0.505 191 L N 1.710 123.007 121.223 0.123 0.000 2.275 191 L HA -0.089 4.254 4.340 0.004 0.000 0.215 191 L C 1.167 178.105 176.870 0.112 0.000 1.119 191 L CA 0.664 55.564 54.840 0.099 0.000 0.790 191 L CB -0.072 42.025 42.059 0.062 0.000 0.919 191 L HN 0.393 nan 8.230 nan 0.000 0.443 192 D N -0.021 120.469 120.400 0.150 0.000 2.264 192 D HA -0.134 4.508 4.640 0.004 0.000 0.208 192 D C 1.564 177.850 176.300 -0.023 0.000 0.966 192 D CA 1.414 55.460 54.000 0.076 0.000 0.864 192 D CB 0.065 40.915 40.800 0.084 0.000 0.933 192 D HN 0.342 nan 8.370 nan 0.000 0.499 193 F N 0.229 120.206 119.950 0.044 0.000 2.653 193 F HA 0.163 4.692 4.527 0.004 0.000 0.304 193 F C 2.013 177.794 175.800 -0.031 0.000 1.092 193 F CA -0.412 57.599 58.000 0.018 0.000 1.279 193 F CB 0.425 39.467 39.000 0.069 0.000 1.044 193 F HN -0.247 nan 8.300 nan 0.000 0.564 194 K N 1.354 121.823 120.400 0.114 0.000 2.044 194 K HA -0.236 4.086 4.320 0.004 0.000 0.210 194 K C 2.252 178.849 176.600 -0.005 0.000 1.049 194 K CA 1.770 58.084 56.287 0.046 0.000 0.927 194 K CB -0.249 32.272 32.500 0.035 0.000 0.713 194 K HN 0.196 nan 8.250 nan 0.000 0.443 195 A N 1.338 124.149 122.820 -0.014 0.000 1.902 195 A HA -0.139 4.183 4.320 0.004 0.000 0.217 195 A C 2.106 179.627 177.584 -0.106 0.000 1.181 195 A CA 1.588 53.605 52.037 -0.034 0.000 0.623 195 A CB -0.558 18.463 19.000 0.035 0.000 0.818 195 A HN 0.357 nan 8.150 nan 0.000 0.443 196 I N 0.288 120.759 120.570 -0.164 0.000 2.142 196 I HA -0.208 3.964 4.170 0.004 0.000 0.240 196 I C 2.429 178.424 176.117 -0.202 0.000 1.078 196 I CA 1.201 62.381 61.300 -0.199 0.000 1.343 196 I CB -1.193 36.737 38.000 -0.116 0.000 1.046 196 I HN 0.219 nan 8.210 nan 0.000 0.405 197 I N 1.070 121.552 120.570 -0.147 0.000 2.163 197 I HA -0.286 3.886 4.170 0.004 0.000 0.243 197 I C 2.279 178.254 176.117 -0.236 0.000 1.085 197 I CA 1.579 62.733 61.300 -0.243 0.000 1.347 197 I CB -1.433 36.483 38.000 -0.141 0.000 1.044 197 I HN 0.229 nan 8.210 nan 0.000 0.408 198 D N 0.908 121.220 120.400 -0.147 0.000 2.149 198 D HA -0.141 4.501 4.640 0.004 0.000 0.198 198 D C 2.256 178.475 176.300 -0.135 0.000 0.990 198 D CA 1.586 55.514 54.000 -0.121 0.000 0.839 198 D CB -0.397 40.359 40.800 -0.074 0.000 0.948 198 D HN 0.409 nan 8.370 nan 0.000 0.460 199 G N 0.363 109.075 108.800 -0.146 0.000 2.402 199 G HA2 -0.174 3.788 3.960 0.004 0.000 0.216 199 G HA3 -0.174 3.788 3.960 0.004 0.000 0.216 199 G C 1.874 176.668 174.900 -0.177 0.000 1.162 199 G CA 0.645 45.668 45.100 -0.128 0.000 0.777 199 G HN 0.242 nan 8.290 nan 0.000 0.539 200 V N 0.833 120.562 119.914 -0.309 0.000 2.392 200 V HA -0.206 3.917 4.120 0.004 0.000 0.249 200 V C 2.646 178.546 176.094 -0.324 0.000 1.059 200 V CA 2.173 64.215 62.300 -0.430 0.000 1.051 200 V CB -0.496 30.798 31.823 -0.881 0.000 0.658 200 V HN 0.468 nan 8.190 nan 0.000 0.455 201 E N 0.140 120.174 120.200 -0.276 0.000 2.110 201 E HA -0.170 4.182 4.350 0.004 0.000 0.193 201 E C 2.345 178.878 176.600 -0.113 0.000 0.988 201 E CA 1.531 57.819 56.400 -0.186 0.000 0.804 201 E CB -0.176 29.432 29.700 -0.153 0.000 0.745 201 E HN 0.558 nan 8.360 nan 0.000 0.458 202 S N 0.367 116.010 115.700 -0.096 0.000 2.474 202 S HA -0.086 4.387 4.470 0.004 0.000 0.235 202 S C 1.551 176.138 174.600 -0.022 0.000 0.997 202 S CA 0.947 59.120 58.200 -0.045 0.000 0.949 202 S CB 0.233 63.414 63.200 -0.031 0.000 0.766 202 S HN 0.245 nan 8.310 nan 0.000 0.517 203 V N -0.940 118.951 119.914 -0.039 0.000 2.887 203 V HA 0.415 4.537 4.120 0.004 0.000 0.370 203 V C 0.889 176.980 176.094 -0.004 0.000 1.322 203 V CA -0.358 61.940 62.300 -0.004 0.000 1.267 203 V CB -0.102 31.730 31.823 0.016 0.000 1.344 203 V HN 0.119 nan 8.190 nan 0.000 0.573 204 S N 0.835 116.533 115.700 -0.003 0.000 2.383 204 S HA -0.107 4.365 4.470 0.004 0.000 0.229 204 S C 1.283 175.922 174.600 0.065 0.000 1.030 204 S CA 1.151 59.369 58.200 0.030 0.000 1.002 204 S CB -0.263 62.961 63.200 0.039 0.000 0.829 204 S HN 0.836 nan 8.310 nan 0.000 0.467 205 R N 0.890 121.427 120.500 0.062 0.000 2.442 205 R HA 0.104 4.447 4.340 0.004 0.000 0.291 205 R C -0.416 175.959 176.300 0.126 0.000 1.069 205 R CA -0.437 55.720 56.100 0.094 0.000 1.022 205 R CB -0.001 30.347 30.300 0.080 0.000 0.976 205 R HN 0.152 nan 8.270 nan 0.000 0.443 206 F N 4.722 124.685 119.950 0.022 0.000 2.604 206 F HA 0.086 4.615 4.527 0.004 0.000 0.393 206 F C 1.346 177.174 175.800 0.046 0.000 1.043 206 F CA 2.067 60.081 58.000 0.023 0.000 1.227 206 F CB 0.405 39.408 39.000 0.004 0.000 1.016 206 F HN 0.899 nan 8.300 nan 0.000 0.556 207 G N 3.602 112.107 108.800 -0.493 0.000 2.179 207 G HA2 -0.363 3.599 3.960 0.004 0.000 0.260 207 G HA3 -0.363 3.599 3.960 0.004 0.000 0.260 207 G C 0.310 175.265 174.900 0.093 0.000 0.977 207 G CA 0.306 45.295 45.100 -0.185 0.000 0.641 207 G HN 0.823 nan 8.290 nan 0.000 0.533 208 K N 1.149 121.593 120.400 0.074 0.000 2.326 208 K HA 0.548 4.870 4.320 0.004 0.000 0.275 208 K C 0.605 177.306 176.600 0.167 0.000 1.018 208 K CA 0.167 56.516 56.287 0.102 0.000 0.962 208 K CB 0.337 32.882 32.500 0.075 0.000 0.953 208 K HN 0.419 nan 8.250 nan 0.000 0.475 209 Q N 1.186 121.059 119.800 0.122 0.000 2.348 209 Q HA 0.754 5.097 4.340 0.004 0.000 0.271 209 Q C -1.383 174.746 176.000 0.214 0.000 1.067 209 Q CA -1.343 54.559 55.803 0.164 0.000 0.839 209 Q CB 2.241 30.991 28.738 0.020 0.000 1.354 209 Q HN 0.687 nan 8.270 nan 0.000 0.447 210 A N 0.587 123.578 122.820 0.286 0.000 2.520 210 A HA 0.752 5.074 4.320 0.004 0.000 0.298 210 A C -1.278 176.346 177.584 0.066 0.000 1.051 210 A CA -0.536 51.621 52.037 0.200 0.000 0.690 210 A CB 1.456 20.501 19.000 0.076 0.000 1.281 210 A HN 0.720 nan 8.150 nan 0.000 0.402 211 A N 1.666 124.371 122.820 -0.192 0.000 2.477 211 A HA 0.568 4.891 4.320 0.004 0.000 0.246 211 A C -0.074 177.366 177.584 -0.240 0.000 1.078 211 A CA 0.049 51.741 52.037 -0.574 0.000 0.770 211 A CB -0.226 18.451 19.000 -0.537 0.000 1.011 211 A HN 0.854 nan 8.150 nan 0.000 0.494 212 L N 2.700 123.811 121.223 -0.186 0.000 2.312 212 L HA 0.225 4.567 4.340 0.004 0.000 0.281 212 L C 0.150 177.020 176.870 0.001 0.000 1.070 212 L CA -0.859 53.963 54.840 -0.031 0.000 0.805 212 L CB 0.822 42.938 42.059 0.095 0.000 1.174 212 L HN 0.685 nan 8.230 nan 0.000 0.434 213 D N 3.077 123.487 120.400 0.017 0.000 2.364 213 D HA 0.076 4.719 4.640 0.004 0.000 0.236 213 D C -2.152 174.212 176.300 0.107 0.000 1.221 213 D CA -0.560 53.459 54.000 0.031 0.000 0.891 213 D CB 0.334 41.146 40.800 0.020 0.000 1.190 213 D HN 0.243 nan 8.370 nan 0.000 0.449 214 P HA 0.113 nan 4.420 nan 0.000 0.268 214 P C -0.664 176.711 177.300 0.126 0.000 1.204 214 P CA 0.238 63.352 63.100 0.022 0.000 0.768 214 P CB 0.218 31.905 31.700 -0.022 0.000 0.842 215 F N 0.573 120.497 119.950 -0.044 0.000 2.685 215 F HA 0.710 5.239 4.527 0.004 0.000 0.315 215 F C -1.445 174.320 175.800 -0.058 0.000 1.126 215 F CA -1.503 56.457 58.000 -0.066 0.000 0.950 215 F CB 0.962 39.900 39.000 -0.103 0.000 1.360 215 F HN -0.015 nan 8.300 nan 0.000 0.469 216 I N 2.937 123.559 120.570 0.087 0.000 2.355 216 I HA 0.234 4.406 4.170 0.004 0.000 0.288 216 I C 0.478 176.630 176.117 0.059 0.000 0.999 216 I CA -0.734 60.560 61.300 -0.010 0.000 1.163 216 I CB 1.775 39.776 38.000 0.002 0.000 1.316 216 I HN 0.784 nan 8.210 nan 0.000 0.454 217 L N 6.510 127.694 121.223 -0.065 0.000 2.046 217 L HA -0.155 4.187 4.340 0.004 0.000 0.208 217 L C 1.893 178.724 176.870 -0.065 0.000 1.077 217 L CA 1.900 56.647 54.840 -0.155 0.000 0.747 217 L CB -0.377 41.202 42.059 -0.800 0.000 0.896 217 L HN 0.632 nan 8.230 nan 0.000 0.432 218 L N -0.245 120.991 121.223 0.021 0.000 2.131 218 L HA -0.206 4.137 4.340 0.004 0.000 0.210 218 L C 1.979 178.792 176.870 -0.095 0.000 1.092 218 L CA 1.818 56.652 54.840 -0.010 0.000 0.759 218 L CB -0.958 41.080 42.059 -0.035 0.000 0.903 218 L HN 0.452 nan 8.230 nan 0.000 0.435 219 N N -1.336 117.326 118.700 -0.063 0.000 2.515 219 N HA -0.089 4.654 4.740 0.004 0.000 0.185 219 N C 1.155 176.615 175.510 -0.083 0.000 1.109 219 N CA 0.033 53.045 53.050 -0.064 0.000 0.903 219 N CB 0.091 38.558 38.487 -0.033 0.000 0.969 219 N HN 0.206 nan 8.380 nan 0.000 0.450 220 L N 0.555 121.694 121.223 -0.140 0.000 2.478 220 L HA 0.120 4.462 4.340 0.004 0.000 0.223 220 L C 0.305 177.201 176.870 0.044 0.000 1.140 220 L CA 0.826 55.563 54.840 -0.173 0.000 0.842 220 L CB -0.437 41.471 42.059 -0.253 0.000 0.953 220 L HN 0.117 nan 8.230 nan 0.000 0.452 221 L N -0.651 120.518 121.223 -0.090 0.000 2.439 221 L HA 0.364 4.706 4.340 0.004 0.000 0.259 221 L C -1.832 174.885 176.870 -0.255 0.000 1.129 221 L CA -1.723 52.973 54.840 -0.241 0.000 0.803 221 L CB -0.302 41.493 42.059 -0.439 0.000 1.161 221 L HN -0.149 nan 8.230 nan 0.000 0.462 222 P HA -0.009 nan 4.420 nan 0.000 0.266 222 P C 0.589 177.757 177.300 -0.220 0.000 1.193 222 P CA 0.113 63.052 63.100 -0.268 0.000 0.770 222 P CB 0.290 31.813 31.700 -0.295 0.000 0.836 223 N N 1.682 120.302 118.700 -0.134 0.000 2.049 223 N HA -0.195 4.547 4.740 0.004 0.000 0.198 223 N C 0.005 175.452 175.510 -0.105 0.000 1.030 223 N CA 1.540 54.531 53.050 -0.099 0.000 0.870 223 N CB -0.103 38.347 38.487 -0.061 0.000 1.045 223 N HN 0.475 nan 8.380 nan 0.000 0.434 224 S N -0.551 115.090 115.700 -0.098 0.000 2.474 224 S HA 0.309 4.781 4.470 0.004 0.000 0.321 224 S C 0.352 174.917 174.600 -0.058 0.000 1.080 224 S CA -0.509 57.654 58.200 -0.061 0.000 1.106 224 S CB 1.435 64.617 63.200 -0.030 0.000 0.984 224 S HN 0.326 nan 8.310 nan 0.000 0.464 225 T N -1.269 113.270 114.554 -0.024 0.000 3.134 225 T HA 0.152 4.505 4.350 0.004 0.000 0.260 225 T C 0.554 175.439 174.700 0.307 0.000 1.027 225 T CA 0.027 62.169 62.100 0.070 0.000 0.913 225 T CB -0.261 68.621 68.868 0.024 0.000 1.046 225 T HN 0.671 nan 8.240 nan 0.000 0.553 226 D N 0.332 120.856 120.400 0.207 0.000 2.348 226 D HA 0.084 4.726 4.640 0.004 0.000 0.211 226 D C 0.578 176.996 176.300 0.197 0.000 0.998 226 D CA 0.117 54.254 54.000 0.229 0.000 0.873 226 D CB 0.068 40.930 40.800 0.103 0.000 0.925 226 D HN 0.249 nan 8.370 nan 0.000 0.524 227 K N 0.592 121.085 120.400 0.155 0.000 2.292 227 K HA 0.338 4.660 4.320 0.004 0.000 0.270 227 K C -1.392 175.229 176.600 0.034 0.000 1.062 227 K CA -0.707 55.573 56.287 -0.012 0.000 0.916 227 K CB 0.086 32.553 32.500 -0.053 0.000 1.166 227 K HN 0.181 nan 8.250 nan 0.000 0.458 228 Y N 0.930 121.093 120.300 -0.228 0.000 2.638 228 Y HA 0.563 5.115 4.550 0.003 0.000 0.335 228 Y C -1.634 173.991 175.900 -0.458 0.000 1.155 228 Y CA -1.528 56.363 58.100 -0.349 0.000 1.046 228 Y CB 0.739 39.031 38.460 -0.279 0.000 1.303 228 Y HN 0.248 nan 8.280 nan 0.000 0.460 229 Y N 2.160 122.533 120.300 0.122 0.000 2.487 229 Y HA 0.735 5.287 4.550 0.003 0.000 0.337 229 Y C -0.471 175.583 175.900 0.257 0.000 1.076 229 Y CA -1.554 56.615 58.100 0.116 0.000 1.115 229 Y CB 2.101 40.603 38.460 0.070 0.000 1.235 229 Y HN 0.792 nan 8.280 nan 0.000 0.468 230 I N 3.118 123.973 120.570 0.474 0.000 2.686 230 I HA 0.543 4.716 4.170 0.004 0.000 0.295 230 I C -1.764 174.674 176.117 0.535 0.000 1.114 230 I CA -0.887 60.667 61.300 0.423 0.000 1.038 230 I CB 1.909 40.108 38.000 0.333 0.000 1.238 230 I HN 0.710 nan 8.210 nan 0.000 0.420 231 Y N 3.407 123.881 120.300 0.290 0.000 2.638 231 Y HA 0.519 5.071 4.550 0.003 0.000 0.335 231 Y C -1.757 174.315 175.900 0.286 0.000 1.155 231 Y CA -1.492 56.781 58.100 0.289 0.000 1.046 231 Y CB 0.668 39.243 38.460 0.192 0.000 1.303 231 Y HN 0.516 nan 8.280 nan 0.000 0.460 232 N N 0.847 119.698 118.700 0.253 0.000 2.408 232 N HA 0.578 5.320 4.740 0.004 0.000 0.257 232 N C -0.136 175.475 175.510 0.167 0.000 1.064 232 N CA 0.200 53.334 53.050 0.140 0.000 0.952 232 N CB 1.537 40.147 38.487 0.205 0.000 1.093 232 N HN 1.000 nan 8.380 nan 0.000 0.490 233 G N 0.378 109.231 108.800 0.088 0.000 3.107 233 G HA2 0.693 4.655 3.960 0.004 0.000 0.233 233 G HA3 0.693 4.655 3.960 0.004 0.000 0.233 233 G C -1.150 173.930 174.900 0.300 0.000 1.168 233 G CA -0.429 44.842 45.100 0.284 0.000 0.801 233 G HN 0.562 nan 8.290 nan 0.000 0.605 234 S N -1.599 114.369 115.700 0.447 0.000 2.656 234 S HA 0.659 5.132 4.470 0.004 0.000 0.273 234 S C -0.676 174.207 174.600 0.472 0.000 1.168 234 S CA -0.796 57.606 58.200 0.335 0.000 0.817 234 S CB 0.851 64.196 63.200 0.242 0.000 1.146 234 S HN 0.636 nan 8.310 nan 0.000 0.475 235 L N 1.497 122.898 121.223 0.297 0.000 2.483 235 L HA 0.256 4.598 4.340 0.004 0.000 0.276 235 L C 1.520 178.546 176.870 0.260 0.000 1.213 235 L CA 0.116 55.139 54.840 0.305 0.000 0.843 235 L CB 0.454 42.562 42.059 0.081 0.000 1.107 235 L HN 1.073 nan 8.230 nan 0.000 0.487 236 T N -2.918 111.809 114.554 0.287 0.000 3.206 236 T HA 0.206 4.559 4.350 0.004 0.000 0.253 236 T C 0.272 175.037 174.700 0.110 0.000 1.042 236 T CA -0.061 62.160 62.100 0.202 0.000 0.931 236 T CB -0.230 68.730 68.868 0.154 0.000 1.029 236 T HN 0.650 nan 8.240 nan 0.000 0.564 237 S N -0.714 114.868 115.700 -0.197 0.000 2.588 237 S HA 0.649 5.121 4.470 0.004 0.000 0.269 237 S C -3.496 170.413 174.600 -1.151 0.000 1.157 237 S CA -1.609 56.041 58.200 -0.917 0.000 0.824 237 S CB 1.201 63.887 63.200 -0.856 0.000 1.126 237 S HN -0.057 nan 8.310 nan 0.000 0.464 238 P HA 0.198 nan 4.420 nan 0.000 0.265 238 P C -2.017 174.676 177.300 -1.011 0.000 1.187 238 P CA -0.777 61.330 63.100 -1.656 0.000 0.766 238 P CB -0.073 30.025 31.700 -2.670 0.000 0.820 239 P HA 0.114 nan 4.420 nan 0.000 0.253 239 P C -0.437 176.712 177.300 -0.252 0.000 1.260 239 P CA 0.082 62.926 63.100 -0.426 0.000 0.800 239 P CB -0.413 31.231 31.700 -0.093 0.000 1.162 240 c N -2.362 116.076 118.600 -0.270 0.000 4.417 240 c HA -0.126 4.446 4.570 0.004 0.000 0.284 240 c C 0.715 174.807 174.090 0.003 0.000 1.379 240 c CA 0.675 56.952 56.329 -0.088 0.000 1.918 240 c CB -3.451 39.044 42.510 -0.024 0.000 1.280 240 c HN 0.303 nan 8.230 nan 0.000 0.783 241 T N 1.499 116.036 114.554 -0.028 0.000 2.819 241 T HA -0.043 4.309 4.350 0.004 0.000 0.282 241 T C 0.628 175.357 174.700 0.049 0.000 1.013 241 T CA 0.839 62.935 62.100 -0.006 0.000 1.159 241 T CB 0.324 69.154 68.868 -0.062 0.000 1.007 241 T HN 0.348 nan 8.240 nan 0.000 0.514 242 D N 2.134 122.569 120.400 0.059 0.000 2.413 242 D HA 0.080 4.722 4.640 0.004 0.000 0.237 242 D C 1.361 177.712 176.300 0.084 0.000 1.171 242 D CA 0.207 54.261 54.000 0.091 0.000 0.839 242 D CB -0.046 40.805 40.800 0.084 0.000 0.950 242 D HN 0.726 nan 8.370 nan 0.000 0.499 243 T N -3.005 111.586 114.554 0.061 0.000 3.339 243 T HA 0.274 4.626 4.350 0.004 0.000 0.292 243 T C 0.135 174.848 174.700 0.022 0.000 1.012 243 T CA -0.442 61.688 62.100 0.050 0.000 0.937 243 T CB -0.045 68.848 68.868 0.042 0.000 1.164 243 T HN -0.235 nan 8.240 nan 0.000 0.509 244 V N 2.023 121.938 119.914 0.001 0.000 2.370 244 V HA 0.411 4.533 4.120 0.004 0.000 0.279 244 V C -0.533 175.446 176.094 -0.191 0.000 1.029 244 V CA -0.916 61.301 62.300 -0.139 0.000 0.870 244 V CB 1.138 32.830 31.823 -0.218 0.000 0.984 244 V HN 0.374 nan 8.190 nan 0.000 0.451 245 D N 3.978 124.232 120.400 -0.243 0.000 2.295 245 D HA 0.253 4.895 4.640 0.004 0.000 0.248 245 D C -0.537 175.543 176.300 -0.366 0.000 1.154 245 D CA 0.069 53.933 54.000 -0.227 0.000 0.857 245 D CB 0.941 41.641 40.800 -0.166 0.000 1.117 245 D HN 0.485 nan 8.370 nan 0.000 0.468 246 W N 2.493 123.568 121.300 -0.375 0.000 2.417 246 W HA 0.440 5.102 4.660 0.003 0.000 0.317 246 W C 0.249 176.629 176.519 -0.232 0.000 1.121 246 W CA -0.610 56.527 57.345 -0.348 0.000 1.208 246 W CB 0.835 29.986 29.460 -0.516 0.000 1.253 246 W HN 0.154 nan 8.180 nan 0.000 0.533 247 I N 4.171 124.737 120.570 -0.007 0.000 2.362 247 I HA 0.279 4.451 4.170 0.004 0.000 0.289 247 I C -0.624 175.380 176.117 -0.188 0.000 0.994 247 I CA -0.894 60.316 61.300 -0.150 0.000 1.158 247 I CB 0.972 38.690 38.000 -0.470 0.000 1.315 247 I HN -0.066 nan 8.210 nan 0.000 0.451 248 V N 7.100 126.955 119.914 -0.098 0.000 2.378 248 V HA 0.362 4.484 4.120 0.004 0.000 0.288 248 V C -0.200 175.828 176.094 -0.111 0.000 1.016 248 V CA -0.641 61.596 62.300 -0.105 0.000 0.840 248 V CB 1.022 32.831 31.823 -0.024 0.000 0.994 248 V HN 0.375 nan 8.190 nan 0.000 0.431 249 F N 3.163 123.145 119.950 0.053 0.000 2.443 249 F HA 0.258 4.788 4.527 0.004 0.000 0.353 249 F C 1.483 177.257 175.800 -0.043 0.000 1.101 249 F CA 0.005 58.008 58.000 0.006 0.000 1.226 249 F CB 0.925 39.911 39.000 -0.023 0.000 1.140 249 F HN 0.476 nan 8.300 nan 0.000 0.557 250 K N 0.778 121.225 120.400 0.078 0.000 2.167 250 K HA -0.070 4.252 4.320 0.004 0.000 0.203 250 K C -0.144 176.474 176.600 0.030 0.000 1.052 250 K CA 0.798 57.094 56.287 0.016 0.000 0.956 250 K CB 0.104 32.525 32.500 -0.131 0.000 0.735 250 K HN 0.554 nan 8.250 nan 0.000 0.451 251 D N 1.411 121.823 120.400 0.020 0.000 2.255 251 D HA 0.046 4.688 4.640 0.004 0.000 0.249 251 D C -0.187 176.052 176.300 -0.102 0.000 1.078 251 D CA 0.060 54.041 54.000 -0.032 0.000 0.896 251 D CB 1.731 42.507 40.800 -0.041 0.000 1.194 251 D HN 0.254 nan 8.370 nan 0.000 0.429 252 T N -2.087 112.387 114.554 -0.135 0.000 2.927 252 T HA 0.574 4.927 4.350 0.004 0.000 0.281 252 T C 0.102 174.657 174.700 -0.241 0.000 0.998 252 T CA -0.839 61.119 62.100 -0.238 0.000 1.019 252 T CB 1.074 69.827 68.868 -0.192 0.000 1.061 252 T HN 0.018 nan 8.240 nan 0.000 0.518 253 V N 2.426 122.094 119.914 -0.410 0.000 2.483 253 V HA 0.580 4.702 4.120 0.004 0.000 0.295 253 V C 0.491 176.457 176.094 -0.214 0.000 1.035 253 V CA -0.799 61.271 62.300 -0.382 0.000 0.896 253 V CB 1.642 33.065 31.823 -0.667 0.000 0.986 253 V HN 1.201 nan 8.190 nan 0.000 0.447 254 S N 5.856 121.519 115.700 -0.061 0.000 2.489 254 S HA 0.869 5.341 4.470 0.004 0.000 0.291 254 S C -0.606 174.023 174.600 0.048 0.000 1.151 254 S CA -0.611 57.606 58.200 0.028 0.000 1.082 254 S CB 1.332 64.546 63.200 0.023 0.000 1.019 254 S HN 0.727 nan 8.310 nan 0.000 0.492 255 I N -0.698 119.912 120.570 0.066 0.000 3.074 255 I HA 0.743 4.915 4.170 0.004 0.000 0.310 255 I C -0.096 176.027 176.117 0.010 0.000 1.153 255 I CA -1.177 60.129 61.300 0.010 0.000 0.993 255 I CB 2.062 40.019 38.000 -0.073 0.000 1.237 255 I HN 0.715 nan 8.210 nan 0.000 0.443 256 S N 0.732 116.431 115.700 -0.002 0.000 2.632 256 S HA 0.236 4.708 4.470 0.004 0.000 0.267 256 S C 0.797 175.389 174.600 -0.012 0.000 1.276 256 S CA -0.016 58.183 58.200 -0.001 0.000 0.998 256 S CB 1.538 64.736 63.200 -0.002 0.000 0.953 256 S HN 0.906 nan 8.310 nan 0.000 0.547 257 E N 0.785 120.979 120.200 -0.009 0.000 2.118 257 E HA -0.182 4.170 4.350 0.004 0.000 0.195 257 E C 1.994 178.577 176.600 -0.028 0.000 0.992 257 E CA 1.616 58.007 56.400 -0.015 0.000 0.804 257 E CB -0.283 29.410 29.700 -0.012 0.000 0.741 257 E HN 0.854 nan 8.360 nan 0.000 0.458 258 S N -0.264 115.418 115.700 -0.030 0.000 2.428 258 S HA -0.145 4.327 4.470 0.004 0.000 0.230 258 S C 1.896 176.460 174.600 -0.061 0.000 1.014 258 S CA 0.716 58.890 58.200 -0.044 0.000 0.957 258 S CB -0.134 63.044 63.200 -0.037 0.000 0.784 258 S HN 0.288 nan 8.310 nan 0.000 0.499 259 Q N 0.360 120.128 119.800 -0.053 0.000 2.079 259 Q HA 0.072 4.415 4.340 0.004 0.000 0.200 259 Q C 2.201 178.167 176.000 -0.056 0.000 0.974 259 Q CA 1.261 57.022 55.803 -0.069 0.000 0.840 259 Q CB -0.372 28.336 28.738 -0.050 0.000 0.898 259 Q HN 0.523 nan 8.270 nan 0.000 0.430 260 L N 0.611 121.815 121.223 -0.032 0.000 2.141 260 L HA -0.058 4.284 4.340 0.004 0.000 0.209 260 L C 2.080 178.952 176.870 0.005 0.000 1.094 260 L CA 1.799 56.641 54.840 0.002 0.000 0.763 260 L CB -0.591 41.444 42.059 -0.040 0.000 0.908 260 L HN 0.098 nan 8.230 nan 0.000 0.437 261 A N -0.672 122.115 122.820 -0.055 0.000 2.019 261 A HA -0.131 4.191 4.320 0.004 0.000 0.219 261 A C 2.270 179.765 177.584 -0.148 0.000 1.164 261 A CA 1.742 53.727 52.037 -0.086 0.000 0.644 261 A CB -1.260 17.692 19.000 -0.079 0.000 0.805 261 A HN 0.528 nan 8.150 nan 0.000 0.449 262 V N -4.013 115.770 119.914 -0.218 0.000 2.626 262 V HA -0.172 3.951 4.120 0.004 0.000 0.252 262 V C 2.106 177.919 176.094 -0.467 0.000 1.067 262 V CA 1.776 63.870 62.300 -0.343 0.000 1.081 262 V CB -1.295 30.259 31.823 -0.449 0.000 0.686 262 V HN 0.374 nan 8.190 nan 0.000 0.468 263 F N 0.275 119.890 119.950 -0.559 0.000 2.234 263 F HA -0.027 4.502 4.527 0.004 0.000 0.299 263 F C 2.456 177.828 175.800 -0.713 0.000 1.087 263 F CA 1.810 59.217 58.000 -0.989 0.000 1.340 263 F CB -0.666 37.356 39.000 -1.630 0.000 1.031 263 F HN 0.216 nan 8.300 nan 0.000 0.500 264 c N 0.078 118.545 118.600 -0.222 0.000 2.576 264 c HA 0.022 4.594 4.570 0.004 0.000 0.267 264 c C 2.042 176.098 174.090 -0.056 0.000 1.364 264 c CA 0.145 56.476 56.329 0.004 0.000 1.723 264 c CB -1.156 41.355 42.510 0.001 0.000 1.778 264 c HN 0.325 nan 8.230 nan 0.000 0.572 265 E N 0.583 120.747 120.200 -0.060 0.000 2.474 265 E HA 0.081 4.433 4.350 0.004 0.000 0.194 265 E C 0.642 177.393 176.600 0.253 0.000 1.041 265 E CA 0.244 56.684 56.400 0.066 0.000 0.874 265 E CB 0.152 29.842 29.700 -0.017 0.000 0.914 265 E HN 0.383 nan 8.360 nan 0.000 0.498 266 V N 2.785 122.813 119.914 0.189 0.000 2.637 266 V HA -0.021 4.101 4.120 0.004 0.000 0.296 266 V C 0.442 176.721 176.094 0.309 0.000 1.046 266 V CA 0.048 62.474 62.300 0.209 0.000 1.066 266 V CB 0.764 32.725 31.823 0.230 0.000 0.968 266 V HN 0.081 nan 8.190 nan 0.000 0.483 267 L N 4.091 125.435 121.223 0.201 0.000 2.334 267 L HA 0.679 5.022 4.340 0.004 0.000 0.275 267 L C 0.204 177.198 176.870 0.206 0.000 1.036 267 L CA 0.476 55.395 54.840 0.133 0.000 0.807 267 L CB 1.578 43.661 42.059 0.041 0.000 1.231 267 L HN 0.874 nan 8.230 nan 0.000 0.438 268 T N 2.631 117.289 114.554 0.174 0.000 2.778 268 T HA 0.734 5.086 4.350 0.004 0.000 0.293 268 T C -1.007 173.736 174.700 0.072 0.000 1.144 268 T CA -0.565 61.684 62.100 0.250 0.000 1.010 268 T CB 1.364 70.357 68.868 0.208 0.000 1.325 268 T HN 0.346 nan 8.240 nan 0.000 0.515 269 M N 2.553 122.149 119.600 -0.006 0.000 2.530 269 M HA 0.481 4.963 4.480 0.004 0.000 0.307 269 M C -0.991 175.256 176.300 -0.088 0.000 1.161 269 M CA -0.680 54.530 55.300 -0.151 0.000 0.903 269 M CB 1.759 34.119 32.600 -0.400 0.000 1.711 269 M HN 0.818 nan 8.290 nan 0.000 0.451 270 Q N 1.074 120.829 119.800 -0.076 0.000 2.340 270 Q HA 0.559 4.901 4.340 0.004 0.000 0.276 270 Q C -1.477 174.495 176.000 -0.047 0.000 1.048 270 Q CA -0.953 54.820 55.803 -0.050 0.000 0.832 270 Q CB 2.516 31.243 28.738 -0.018 0.000 1.373 270 Q HN 0.568 nan 8.270 nan 0.000 0.409 271 Q N 1.351 121.129 119.800 -0.037 0.000 2.296 271 Q HA 0.314 4.656 4.340 0.004 0.000 0.262 271 Q C -1.223 174.765 176.000 -0.021 0.000 0.981 271 Q CA 0.366 56.154 55.803 -0.024 0.000 0.905 271 Q CB 1.264 29.995 28.738 -0.011 0.000 1.186 271 Q HN 0.608 nan 8.270 nan 0.000 0.399 272 S N 3.861 119.546 115.700 -0.025 0.000 2.718 272 S HA 0.683 5.155 4.470 0.004 0.000 0.294 272 S C 0.190 174.755 174.600 -0.059 0.000 1.157 272 S CA 0.270 58.449 58.200 -0.035 0.000 1.121 272 S CB -0.116 63.068 63.200 -0.026 0.000 1.015 272 S HN 1.157 nan 8.310 nan 0.000 0.479 273 G N 4.360 113.095 108.800 -0.108 0.000 2.574 273 G HA2 -0.324 3.638 3.960 0.004 0.000 0.286 273 G HA3 -0.324 3.638 3.960 0.004 0.000 0.286 273 G C -0.134 174.661 174.900 -0.174 0.000 1.212 273 G CA 0.687 45.645 45.100 -0.236 0.000 0.979 273 G HN 0.782 nan 8.290 nan 0.000 0.557 274 Y N 0.568 120.864 120.300 -0.007 0.000 2.537 274 Y HA 0.538 5.090 4.550 0.004 0.000 0.303 274 Y C 1.018 176.909 175.900 -0.015 0.000 1.176 274 Y CA -0.101 57.993 58.100 -0.010 0.000 1.273 274 Y CB -0.052 38.403 38.460 -0.008 0.000 1.110 274 Y HN 0.378 nan 8.280 nan 0.000 0.518 275 V N 0.959 120.927 119.914 0.090 0.000 2.760 275 V HA 0.317 4.439 4.120 0.004 0.000 0.309 275 V C -0.498 175.600 176.094 0.007 0.000 1.077 275 V CA -1.159 61.167 62.300 0.044 0.000 0.910 275 V CB 2.259 34.100 31.823 0.030 0.000 1.008 275 V HN -0.021 nan 8.190 nan 0.000 0.424 276 M N 5.207 124.800 119.600 -0.011 0.000 2.144 276 M HA 0.585 5.067 4.480 0.004 0.000 0.356 276 M C -1.100 175.170 176.300 -0.049 0.000 1.217 276 M CA 0.131 55.407 55.300 -0.041 0.000 1.087 276 M CB 0.533 33.096 32.600 -0.061 0.000 1.609 276 M HN 0.482 nan 8.290 nan 0.000 0.467 277 L N 4.937 126.127 121.223 -0.055 0.000 2.362 277 L HA 0.608 4.950 4.340 0.004 0.000 0.271 277 L C -0.504 176.324 176.870 -0.071 0.000 1.002 277 L CA -0.725 54.084 54.840 -0.052 0.000 0.818 277 L CB 2.049 44.088 42.059 -0.033 0.000 1.298 277 L HN 0.732 nan 8.230 nan 0.000 0.420 278 M N 2.688 122.242 119.600 -0.077 0.000 2.233 278 M HA 0.412 4.895 4.480 0.004 0.000 0.355 278 M C -1.373 174.871 176.300 -0.094 0.000 1.191 278 M CA 0.286 55.529 55.300 -0.094 0.000 1.101 278 M CB 1.202 33.738 32.600 -0.106 0.000 1.592 278 M HN 0.511 nan 8.290 nan 0.000 0.461 279 D N 2.060 122.407 120.400 -0.088 0.000 2.643 279 D HA 0.308 4.950 4.640 0.004 0.000 0.283 279 D C -1.797 174.455 176.300 -0.081 0.000 1.242 279 D CA -0.222 53.726 54.000 -0.087 0.000 0.863 279 D CB 1.232 42.041 40.800 0.015 0.000 1.382 279 D HN 0.509 nan 8.370 nan 0.000 0.444 280 Y N 0.362 120.715 120.300 0.089 0.000 2.411 280 Y HA 0.253 4.805 4.550 0.004 0.000 0.333 280 Y C 0.638 176.635 175.900 0.161 0.000 1.186 280 Y CA -0.376 57.801 58.100 0.128 0.000 1.381 280 Y CB 0.537 39.072 38.460 0.125 0.000 1.273 280 Y HN 0.144 nan 8.280 nan 0.000 0.546 281 L N 4.729 126.191 121.223 0.398 0.000 2.369 281 L HA 0.261 4.603 4.340 0.004 0.000 0.279 281 L C -0.741 176.379 176.870 0.417 0.000 1.108 281 L CA 0.138 55.183 54.840 0.342 0.000 0.852 281 L CB -0.312 41.986 42.059 0.398 0.000 1.169 281 L HN 0.672 nan 8.230 nan 0.000 0.452 282 Q N 3.660 123.566 119.800 0.178 0.000 2.462 282 Q HA 0.396 4.738 4.340 0.004 0.000 0.285 282 Q C -0.456 175.475 176.000 -0.115 0.000 1.035 282 Q CA -1.087 54.787 55.803 0.118 0.000 0.799 282 Q CB 1.753 30.614 28.738 0.205 0.000 1.452 282 Q HN 0.572 nan 8.270 nan 0.000 0.404 283 N N 2.219 120.846 118.700 -0.122 0.000 2.725 283 N HA -0.158 4.584 4.740 0.004 0.000 0.251 283 N C -0.844 174.292 175.510 -0.623 0.000 1.031 283 N CA 0.900 53.832 53.050 -0.197 0.000 0.720 283 N CB -1.226 37.133 38.487 -0.214 0.000 0.930 283 N HN 0.701 nan 8.380 nan 0.000 0.543 284 N N 0.309 118.657 118.700 -0.586 0.000 3.331 284 N HA 0.183 4.925 4.740 0.004 0.000 0.303 284 N C -0.461 174.663 175.510 -0.642 0.000 1.326 284 N CA -0.400 52.193 53.050 -0.762 0.000 1.207 284 N CB -0.761 37.402 38.487 -0.540 0.000 1.477 284 N HN 0.370 nan 8.380 nan 0.000 0.541 285 F N -1.902 117.577 119.950 -0.785 0.000 2.576 285 F HA 0.593 5.122 4.527 0.003 0.000 0.313 285 F C 0.063 175.644 175.800 -0.365 0.000 1.078 285 F CA -1.523 56.218 58.000 -0.432 0.000 0.921 285 F CB 1.389 40.250 39.000 -0.232 0.000 1.232 285 F HN -0.119 nan 8.300 nan 0.000 0.459 286 R N 1.920 122.486 120.500 0.109 0.000 2.490 286 R HA 0.216 4.559 4.340 0.004 0.000 0.278 286 R C -0.147 176.223 176.300 0.117 0.000 1.069 286 R CA -0.498 55.702 56.100 0.167 0.000 1.080 286 R CB 0.747 31.199 30.300 0.254 0.000 1.030 286 R HN 0.747 nan 8.270 nan 0.000 0.491 287 E N 2.461 122.672 120.200 0.018 0.000 2.408 287 E HA -0.022 4.330 4.350 0.004 0.000 0.259 287 E C -0.252 176.313 176.600 -0.058 0.000 1.110 287 E CA 0.097 56.504 56.400 0.011 0.000 0.929 287 E CB 0.591 30.258 29.700 -0.056 0.000 0.971 287 E HN 0.523 nan 8.360 nan 0.000 0.438 288 Q N 1.057 120.794 119.800 -0.104 0.000 2.394 288 Q HA 0.093 4.435 4.340 0.004 0.000 0.248 288 Q C -0.037 175.832 176.000 -0.218 0.000 0.992 288 Q CA -0.133 55.566 55.803 -0.174 0.000 0.888 288 Q CB 0.710 29.328 28.738 -0.200 0.000 1.257 288 Q HN 0.242 nan 8.270 nan 0.000 0.462 289 Q N 1.074 120.746 119.800 -0.214 0.000 2.301 289 Q HA 0.311 4.654 4.340 0.004 0.000 0.267 289 Q C -0.962 174.845 176.000 -0.321 0.000 1.035 289 Q CA -0.664 55.018 55.803 -0.201 0.000 0.856 289 Q CB 0.796 29.510 28.738 -0.039 0.000 1.337 289 Q HN 0.497 nan 8.270 nan 0.000 0.450 290 Y N 1.036 121.113 120.300 -0.372 0.000 2.578 290 Y HA -0.052 4.500 4.550 0.004 0.000 0.339 290 Y C 1.676 177.209 175.900 -0.611 0.000 1.231 290 Y CA 0.666 58.360 58.100 -0.677 0.000 1.461 290 Y CB 0.549 38.158 38.460 -1.417 0.000 1.323 290 Y HN 0.484 nan 8.280 nan 0.000 0.590 291 K N 1.680 121.919 120.400 -0.269 0.000 2.167 291 K HA -0.055 4.268 4.320 0.004 0.000 0.203 291 K C -0.363 176.259 176.600 0.036 0.000 1.052 291 K CA 0.528 56.747 56.287 -0.114 0.000 0.956 291 K CB -0.073 32.367 32.500 -0.100 0.000 0.735 291 K HN 0.640 nan 8.250 nan 0.000 0.451 292 F N 1.005 121.007 119.950 0.087 0.000 2.866 292 F HA -0.294 4.235 4.527 0.004 0.000 0.254 292 F C 0.487 176.311 175.800 0.040 0.000 1.009 292 F CA 0.893 58.921 58.000 0.047 0.000 0.907 292 F CB -2.765 36.268 39.000 0.055 0.000 0.859 292 F HN 0.047 nan 8.300 nan 0.000 0.842 293 S N -2.880 112.919 115.700 0.164 0.000 2.765 293 S HA -0.264 4.209 4.470 0.004 0.000 0.266 293 S C 0.754 175.410 174.600 0.093 0.000 1.302 293 S CA 0.931 59.195 58.200 0.108 0.000 1.274 293 S CB -0.693 62.574 63.200 0.112 0.000 1.559 293 S HN 0.682 nan 8.310 nan 0.000 0.658 294 R N 1.381 121.948 120.500 0.112 0.000 2.543 294 R HA 0.303 4.646 4.340 0.004 0.000 0.277 294 R C 0.277 176.587 176.300 0.017 0.000 1.074 294 R CA 0.010 56.176 56.100 0.111 0.000 1.076 294 R CB 0.259 30.662 30.300 0.172 0.000 0.993 294 R HN 0.224 nan 8.270 nan 0.000 0.459 295 Q N 1.496 121.280 119.800 -0.026 0.000 2.230 295 Q HA 0.314 4.656 4.340 0.004 0.000 0.253 295 Q C -0.667 175.131 176.000 -0.337 0.000 0.919 295 Q CA -0.563 55.081 55.803 -0.266 0.000 0.908 295 Q CB 2.280 30.729 28.738 -0.481 0.000 1.245 295 Q HN 0.308 nan 8.270 nan 0.000 0.437 296 V N 3.677 123.367 119.914 -0.372 0.000 2.398 296 V HA 0.419 4.541 4.120 0.004 0.000 0.286 296 V C -0.446 175.458 176.094 -0.317 0.000 1.026 296 V CA -0.473 61.704 62.300 -0.205 0.000 0.868 296 V CB 0.472 32.188 31.823 -0.179 0.000 0.982 296 V HN 0.520 nan 8.190 nan 0.000 0.443 297 F N 2.337 122.374 119.950 0.145 0.000 2.425 297 F HA 0.657 5.186 4.527 0.003 0.000 0.331 297 F C 0.640 176.528 175.800 0.147 0.000 1.085 297 F CA -0.311 57.761 58.000 0.119 0.000 1.028 297 F CB 1.890 40.948 39.000 0.097 0.000 1.177 297 F HN 0.439 nan 8.300 nan 0.000 0.487 298 S N 1.054 116.906 115.700 0.254 0.000 2.521 298 S HA 0.544 5.017 4.470 0.004 0.000 0.295 298 S C -0.417 174.135 174.600 -0.080 0.000 1.098 298 S CA -0.785 57.483 58.200 0.114 0.000 0.999 298 S CB 0.922 64.248 63.200 0.210 0.000 1.034 298 S HN 0.777 nan 8.310 nan 0.000 0.483 299 S N 3.627 119.083 115.700 -0.407 0.000 2.589 299 S HA 0.368 4.840 4.470 0.004 0.000 0.265 299 S C -0.694 173.842 174.600 -0.107 0.000 1.342 299 S CA -0.343 57.613 58.200 -0.407 0.000 1.005 299 S CB 0.229 62.921 63.200 -0.847 0.000 0.909 299 S HN 0.796 nan 8.310 nan 0.000 0.555 300 Y N 1.564 121.777 120.300 -0.146 0.000 2.328 300 Y HA 0.526 5.079 4.550 0.004 0.000 0.337 300 Y C 0.199 176.064 175.900 -0.058 0.000 0.966 300 Y CA -0.092 57.963 58.100 -0.076 0.000 1.136 300 Y CB 1.166 39.602 38.460 -0.040 0.000 1.170 300 Y HN 1.124 nan 8.280 nan 0.000 0.470 301 T N 0.000 114.207 114.554 -0.578 0.000 3.816 301 T HA 0.000 4.352 4.350 0.004 0.000 0.228 301 T CA 0.000 61.828 62.100 -0.454 0.000 1.349 301 T CB 0.000 68.736 68.868 -0.219 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658