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 1v0u_1_A DATA FIRST_RESID 6 DATA SEQUENCE SATPHLDAVE QTLRQVSPGL EGDVWERTSG NKLDGSAADP SDWLLQTPGc DATA SEQUENCE WGDDKcADRV GTKRLLAKMT ENIGNATRTV DISTLAPFPN GAFQDAIVAG DATA SEQUENCE LKESAAKGNK LKVRILVGAX XXXXXXVIPS KYRDELTAKL GKAAENITLN DATA SEQUENCE VASMTTSKTA FSWNHSKILV VDGQSALTGG INSWKDDYLD TTHPVSDVDL DATA SEQUENCE ALTGPAAGSA GRYLDTLWTW TcQNKSNIAS VWFAASGNAG cMPTMHKDTN DATA SEQUENCE PKASPATGNV PVIAVGGLGV GIKDVDPKST FRPDLXXXPT ASDTKcVXVG DATA SEQUENCE LHDNTNADRD YDTVNPEESA LRALVASAKG HIEISQQDLN ATcPPLPRYD DATA SEQUENCE IRLYDALAAK MAAGVKVRIV VSDPANRXXX XXXGYSQIKS LSEISDTLRN DATA SEQUENCE RLANITGGQQ AXAKTAMcSN LQLATFRSSP NGKWADGHPY AQHHKLVSVD DATA SEQUENCE SSTFYIGSKN LYPSWLQDFG YIVESPEAAK QLDAKLLDPQ WKYSQETATV DATA SEQUENCE DYARGIcN 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.590 174.600 -0.016 0.000 1.055 6 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 6 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 7 A N 1.779 124.594 122.820 -0.009 0.000 2.167 7 A HA 0.266 4.588 4.320 0.002 0.000 0.214 7 A C 1.163 178.751 177.584 0.007 0.000 1.151 7 A CA 1.446 53.483 52.037 -0.001 0.000 0.735 7 A CB -0.497 18.503 19.000 -0.001 0.000 0.802 7 A HN 1.463 nan 8.150 nan 0.000 0.467 8 T N -3.447 111.107 114.554 0.000 0.000 3.514 8 T HA 0.370 4.721 4.350 0.002 0.000 0.259 8 T C -1.827 172.868 174.700 -0.009 0.000 1.466 8 T CA -1.095 61.013 62.100 0.014 0.000 1.562 8 T CB 1.066 69.937 68.868 0.005 0.000 0.924 8 T HN 0.133 nan 8.240 nan 0.000 0.678 9 P HA -0.141 nan 4.420 nan 0.000 0.218 9 P C 0.849 178.030 177.300 -0.198 0.000 1.149 9 P CA 1.367 64.369 63.100 -0.163 0.000 0.817 9 P CB 0.090 31.628 31.700 -0.270 0.000 0.785 10 H N -0.298 118.743 119.070 -0.048 0.000 2.333 10 H HA 0.044 4.601 4.556 0.002 0.000 0.302 10 H C 2.248 177.540 175.328 -0.061 0.000 1.075 10 H CA 1.011 57.025 56.048 -0.057 0.000 1.348 10 H CB -1.070 28.655 29.762 -0.061 0.000 1.393 10 H HN -0.007 nan 8.280 nan 0.000 0.509 11 L N 0.419 121.684 121.223 0.069 0.000 2.083 11 L HA -0.181 4.160 4.340 0.002 0.000 0.209 11 L C 1.704 178.571 176.870 -0.006 0.000 1.083 11 L CA 1.043 55.891 54.840 0.013 0.000 0.752 11 L CB -0.285 41.776 42.059 0.003 0.000 0.899 11 L HN 0.301 nan 8.230 nan 0.000 0.433 12 D N 0.461 120.853 120.400 -0.014 0.000 2.097 12 D HA -0.166 4.475 4.640 0.002 0.000 0.195 12 D C 2.256 178.533 176.300 -0.038 0.000 0.989 12 D CA 1.590 55.577 54.000 -0.021 0.000 0.827 12 D CB -0.070 40.712 40.800 -0.030 0.000 0.966 12 D HN 0.307 nan 8.370 nan 0.000 0.456 13 A N 0.531 123.319 122.820 -0.053 0.000 1.877 13 A HA -0.133 4.188 4.320 0.002 0.000 0.216 13 A C 2.536 180.070 177.584 -0.082 0.000 1.186 13 A CA 1.319 53.317 52.037 -0.064 0.000 0.620 13 A CB -0.787 18.172 19.000 -0.070 0.000 0.822 13 A HN 0.146 nan 8.150 nan 0.000 0.443 14 V N 0.174 120.040 119.914 -0.081 0.000 2.343 14 V HA -0.279 3.843 4.120 0.002 0.000 0.247 14 V C 2.544 178.518 176.094 -0.200 0.000 1.051 14 V CA 2.338 64.560 62.300 -0.131 0.000 1.036 14 V CB -0.740 31.022 31.823 -0.102 0.000 0.654 14 V HN 0.796 nan 8.190 nan 0.000 0.451 15 E N -0.215 119.905 120.200 -0.133 0.000 2.077 15 E HA -0.268 4.083 4.350 0.002 0.000 0.193 15 E C 2.280 178.789 176.600 -0.151 0.000 0.989 15 E CA 1.421 57.742 56.400 -0.132 0.000 0.800 15 E CB -0.090 29.633 29.700 0.038 0.000 0.746 15 E HN 0.668 nan 8.360 nan 0.000 0.452 16 Q N -0.336 119.406 119.800 -0.096 0.000 2.124 16 Q HA -0.120 4.222 4.340 0.002 0.000 0.202 16 Q C 2.226 178.148 176.000 -0.130 0.000 0.977 16 Q CA 1.796 57.555 55.803 -0.074 0.000 0.850 16 Q CB -0.017 28.693 28.738 -0.045 0.000 0.901 16 Q HN 0.306 nan 8.270 nan 0.000 0.429 17 T N 1.634 116.078 114.554 -0.183 0.000 2.708 17 T HA -0.093 4.258 4.350 0.002 0.000 0.266 17 T C 1.907 176.381 174.700 -0.376 0.000 1.037 17 T CA 0.869 62.828 62.100 -0.234 0.000 1.146 17 T CB -0.179 68.555 68.868 -0.222 0.000 0.865 17 T HN 0.189 nan 8.240 nan 0.000 0.435 18 L N 0.385 121.272 121.223 -0.560 0.000 2.131 18 L HA -0.023 4.318 4.340 0.002 0.000 0.210 18 L C 2.783 179.273 176.870 -0.632 0.000 1.092 18 L CA 1.188 55.478 54.840 -0.918 0.000 0.759 18 L CB -0.483 40.507 42.059 -1.783 0.000 0.903 18 L HN 0.147 nan 8.230 nan 0.000 0.435 19 R N -0.079 120.244 120.500 -0.294 0.000 2.148 19 R HA -0.136 4.206 4.340 0.002 0.000 0.227 19 R C 2.277 178.591 176.300 0.024 0.000 1.103 19 R CA 1.026 57.182 56.100 0.094 0.000 0.983 19 R CB 0.082 30.488 30.300 0.176 0.000 0.874 19 R HN 0.449 nan 8.270 nan 0.000 0.451 20 Q N -0.769 118.987 119.800 -0.074 0.000 2.137 20 Q HA -0.063 4.279 4.340 0.002 0.000 0.198 20 Q C 2.056 177.991 176.000 -0.109 0.000 0.960 20 Q CA 1.296 57.078 55.803 -0.034 0.000 0.847 20 Q CB 0.338 29.072 28.738 -0.006 0.000 0.915 20 Q HN 0.190 nan 8.270 nan 0.000 0.448 21 V N -0.006 119.691 119.914 -0.361 0.000 2.283 21 V HA -0.110 4.012 4.120 0.002 0.000 0.243 21 V C 0.972 176.930 176.094 -0.227 0.000 1.039 21 V CA 1.408 63.347 62.300 -0.601 0.000 1.016 21 V CB 0.196 31.525 31.823 -0.824 0.000 0.650 21 V HN 0.088 nan 8.190 nan 0.000 0.449 22 S N -0.110 115.525 115.700 -0.109 0.000 2.399 22 S HA 0.271 4.742 4.470 0.002 0.000 0.198 22 S C -1.762 173.024 174.600 0.310 0.000 1.294 22 S CA -0.609 57.645 58.200 0.091 0.000 1.237 22 S CB 1.069 64.332 63.200 0.105 0.000 1.286 22 S HN 0.414 nan 8.310 nan 0.000 0.404 23 P HA -0.055 nan 4.420 nan 0.000 0.218 23 P C 1.593 178.983 177.300 0.149 0.000 1.149 23 P CA 1.025 64.264 63.100 0.230 0.000 0.817 23 P CB -0.123 31.660 31.700 0.138 0.000 0.785 24 G N -0.160 108.708 108.800 0.113 0.000 2.534 24 G HA2 -0.085 3.876 3.960 0.002 0.000 0.217 24 G HA3 -0.085 3.876 3.960 0.002 0.000 0.217 24 G C 1.438 176.364 174.900 0.043 0.000 1.128 24 G CA 0.133 45.270 45.100 0.062 0.000 0.784 24 G HN 0.251 nan 8.290 nan 0.000 0.542 25 L N -0.070 121.205 121.223 0.087 0.000 2.640 25 L HA 0.257 4.598 4.340 0.002 0.000 0.230 25 L C 0.918 177.678 176.870 -0.183 0.000 1.123 25 L CA -0.226 54.642 54.840 0.048 0.000 0.900 25 L CB 0.202 42.367 42.059 0.175 0.000 1.146 25 L HN 0.200 nan 8.230 nan 0.000 0.484 26 E N 0.634 120.605 120.200 -0.382 0.000 2.417 26 E HA 0.208 4.559 4.350 0.002 0.000 0.261 26 E C 1.105 177.391 176.600 -0.523 0.000 1.000 26 E CA 0.965 56.787 56.400 -0.964 0.000 0.919 26 E CB 0.481 29.695 29.700 -0.809 0.000 0.955 26 E HN 0.312 nan 8.360 nan 0.000 0.455 27 G N 4.498 112.996 108.800 -0.505 0.000 2.349 27 G HA2 -0.243 3.719 3.960 0.002 0.000 0.213 27 G HA3 -0.243 3.719 3.960 0.002 0.000 0.213 27 G C 0.706 175.545 174.900 -0.103 0.000 1.044 27 G CA 0.316 45.279 45.100 -0.228 0.000 0.633 27 G HN 0.645 nan 8.290 nan 0.000 0.506 28 D N -0.231 120.120 120.400 -0.083 0.000 2.615 28 D HA 0.236 4.877 4.640 0.002 0.000 0.259 28 D C 2.389 178.777 176.300 0.147 0.000 0.999 28 D CA 1.354 55.373 54.000 0.031 0.000 0.938 28 D CB 0.304 41.118 40.800 0.023 0.000 1.121 28 D HN 0.342 nan 8.370 nan 0.000 0.487 29 V N 0.604 120.613 119.914 0.159 0.000 3.565 29 V HA 0.133 4.255 4.120 0.002 0.000 0.260 29 V C 0.278 176.587 176.094 0.359 0.000 1.231 29 V CA 0.105 62.604 62.300 0.332 0.000 1.100 29 V CB 0.579 32.577 31.823 0.292 0.000 0.807 29 V HN 0.260 nan 8.190 nan 0.000 0.454 30 W N 0.073 121.430 121.300 0.095 0.000 3.167 30 W HA 0.826 5.488 4.660 0.003 0.000 0.324 30 W C -1.381 175.172 176.519 0.056 0.000 1.230 30 W CA -0.794 56.578 57.345 0.046 0.000 1.184 30 W CB 1.878 31.330 29.460 -0.012 0.000 1.414 30 W HN 0.047 nan 8.180 nan 0.000 0.551 31 E N 2.171 122.484 120.200 0.188 0.000 2.451 31 E HA 0.276 4.627 4.350 0.002 0.000 0.295 31 E C -1.744 174.947 176.600 0.151 0.000 0.966 31 E CA -0.673 55.693 56.400 -0.057 0.000 0.808 31 E CB 2.681 32.346 29.700 -0.058 0.000 1.242 31 E HN 0.585 nan 8.360 nan 0.000 0.412 32 R N 2.357 122.934 120.500 0.127 0.000 2.312 32 R HA 0.497 4.839 4.340 0.002 0.000 0.311 32 R C -0.810 175.521 176.300 0.052 0.000 1.004 32 R CA 0.109 56.287 56.100 0.131 0.000 0.902 32 R CB 1.081 31.480 30.300 0.165 0.000 1.073 32 R HN 0.605 nan 8.270 nan 0.000 0.457 33 T N 0.148 114.725 114.554 0.038 0.000 2.901 33 T HA 0.558 4.909 4.350 0.002 0.000 0.293 33 T C -0.323 174.372 174.700 -0.009 0.000 1.084 33 T CA -0.861 61.246 62.100 0.012 0.000 1.008 33 T CB 1.715 70.591 68.868 0.013 0.000 1.170 33 T HN 0.587 nan 8.240 nan 0.000 0.509 34 S N -0.728 114.963 115.700 -0.014 0.000 2.726 34 S HA 0.781 5.252 4.470 0.002 0.000 0.308 34 S C 1.023 175.604 174.600 -0.031 0.000 1.115 34 S CA -0.285 57.899 58.200 -0.026 0.000 0.965 34 S CB 0.908 64.098 63.200 -0.017 0.000 1.145 34 S HN 2.465 nan 8.310 nan 0.000 0.532 35 G N 0.825 109.602 108.800 -0.039 0.000 2.137 35 G HA2 -0.196 3.765 3.960 0.002 0.000 0.237 35 G HA3 -0.196 3.765 3.960 0.002 0.000 0.237 35 G C -0.182 174.689 174.900 -0.048 0.000 1.002 35 G CA -0.122 44.956 45.100 -0.036 0.000 0.702 35 G HN 0.729 nan 8.290 nan 0.000 0.515 36 N N 0.011 118.666 118.700 -0.074 0.000 2.447 36 N HA 0.577 5.318 4.740 0.002 0.000 0.271 36 N C -0.171 175.276 175.510 -0.105 0.000 1.226 36 N CA -0.120 52.870 53.050 -0.100 0.000 0.980 36 N CB 1.285 39.679 38.487 -0.154 0.000 1.206 36 N HN 0.386 nan 8.380 nan 0.000 0.558 37 K N 0.918 121.250 120.400 -0.114 0.000 2.482 37 K HA 0.337 4.658 4.320 0.002 0.000 0.251 37 K C -1.116 175.396 176.600 -0.146 0.000 0.936 37 K CA -0.520 55.701 56.287 -0.109 0.000 0.791 37 K CB 1.284 33.751 32.500 -0.055 0.000 1.213 37 K HN 0.394 nan 8.250 nan 0.000 0.428 38 L N 3.170 124.262 121.223 -0.218 0.000 2.360 38 L HA 0.106 4.447 4.340 0.002 0.000 0.276 38 L C 0.155 177.005 176.870 -0.032 0.000 1.121 38 L CA -0.141 54.532 54.840 -0.279 0.000 0.845 38 L CB 0.539 42.101 42.059 -0.827 0.000 1.143 38 L HN 0.618 nan 8.230 nan 0.000 0.452 39 D N 3.292 123.755 120.400 0.104 0.000 2.767 39 D HA 0.245 4.886 4.640 0.002 0.000 0.241 39 D C 0.396 176.822 176.300 0.210 0.000 1.187 39 D CA -0.100 53.978 54.000 0.129 0.000 0.999 39 D CB 0.458 41.318 40.800 0.099 0.000 1.042 39 D HN 0.550 nan 8.370 nan 0.000 0.510 40 G N 0.232 109.180 108.800 0.248 0.000 2.502 40 G HA2 0.429 4.390 3.960 0.002 0.000 0.305 40 G HA3 0.429 4.390 3.960 0.002 0.000 0.305 40 G C 0.117 175.096 174.900 0.132 0.000 1.190 40 G CA -0.536 44.700 45.100 0.226 0.000 0.933 40 G HN 0.351 nan 8.290 nan 0.000 0.503 41 S N -0.721 115.039 115.700 0.099 0.000 2.632 41 S HA 0.480 4.951 4.470 0.002 0.000 0.267 41 S C 1.607 176.246 174.600 0.066 0.000 1.276 41 S CA 0.206 58.448 58.200 0.070 0.000 0.998 41 S CB 1.512 64.744 63.200 0.053 0.000 0.953 41 S HN 1.227 nan 8.310 nan 0.000 0.547 42 A N 1.504 124.355 122.820 0.052 0.000 1.933 42 A HA 0.183 4.505 4.320 0.002 0.000 0.218 42 A C 2.305 179.914 177.584 0.042 0.000 1.175 42 A CA 1.616 53.681 52.037 0.046 0.000 0.628 42 A CB -1.540 17.482 19.000 0.037 0.000 0.814 42 A HN 1.314 nan 8.150 nan 0.000 0.444 43 A N -1.651 121.191 122.820 0.038 0.000 1.970 43 A HA 0.086 4.408 4.320 0.002 0.000 0.216 43 A C 0.851 178.454 177.584 0.033 0.000 1.170 43 A CA 1.463 53.519 52.037 0.032 0.000 0.645 43 A CB 0.028 19.045 19.000 0.027 0.000 0.816 43 A HN 0.318 nan 8.150 nan 0.000 0.447 44 D N -1.835 118.588 120.400 0.038 0.000 2.517 44 D HA 0.249 4.890 4.640 0.002 0.000 0.263 44 D C -2.255 174.072 176.300 0.045 0.000 1.233 44 D CA -1.557 52.462 54.000 0.031 0.000 0.849 44 D CB 1.136 41.946 40.800 0.018 0.000 1.261 44 D HN 0.018 nan 8.370 nan 0.000 0.516 45 P HA -0.125 nan 4.420 nan 0.000 0.223 45 P C 1.172 178.583 177.300 0.184 0.000 1.144 45 P CA 0.724 63.902 63.100 0.129 0.000 0.783 45 P CB 0.136 31.910 31.700 0.123 0.000 0.771 46 S N -0.035 115.698 115.700 0.054 0.000 2.561 46 S HA -0.089 4.382 4.470 0.002 0.000 0.225 46 S C 1.272 175.596 174.600 -0.460 0.000 0.977 46 S CA 0.604 58.715 58.200 -0.149 0.000 0.926 46 S CB -1.137 61.977 63.200 -0.143 0.000 0.769 46 S HN 0.161 nan 8.310 nan 0.000 0.533 47 D N 1.625 121.918 120.400 -0.178 0.000 2.324 47 D HA -0.093 4.548 4.640 0.002 0.000 0.235 47 D C 1.576 177.829 176.300 -0.080 0.000 1.095 47 D CA -0.175 53.730 54.000 -0.159 0.000 0.871 47 D CB -1.021 39.752 40.800 -0.045 0.000 0.906 47 D HN 0.782 nan 8.370 nan 0.000 0.522 48 W N 0.111 121.438 121.300 0.045 0.000 2.387 48 W HA -0.044 4.618 4.660 0.002 0.000 0.272 48 W C -0.052 176.503 176.519 0.059 0.000 1.224 48 W CA -0.424 56.952 57.345 0.051 0.000 1.210 48 W CB -0.737 28.754 29.460 0.052 0.000 1.125 48 W HN -0.020 nan 8.180 nan 0.000 0.572 49 L N 2.682 123.449 121.223 -0.759 0.000 2.334 49 L HA 0.255 4.596 4.340 0.002 0.000 0.286 49 L C 0.041 176.767 176.870 -0.241 0.000 1.108 49 L CA -0.288 54.124 54.840 -0.713 0.000 0.875 49 L CB 0.041 41.373 42.059 -1.211 0.000 1.246 49 L HN -0.060 nan 8.230 nan 0.000 0.439 50 L N 6.007 127.206 121.223 -0.039 0.000 2.480 50 L HA 0.210 4.551 4.340 0.002 0.000 0.243 50 L C 0.618 177.520 176.870 0.053 0.000 1.315 50 L CA -0.249 54.606 54.840 0.025 0.000 1.231 50 L CB -0.457 41.646 42.059 0.074 0.000 1.444 50 L HN 0.666 nan 8.230 nan 0.000 0.409 51 Q N 0.108 119.937 119.800 0.048 0.000 2.354 51 Q HA 0.430 4.772 4.340 0.002 0.000 0.244 51 Q C -0.283 175.778 176.000 0.103 0.000 0.969 51 Q CA -0.413 55.460 55.803 0.116 0.000 0.885 51 Q CB 1.865 30.704 28.738 0.168 0.000 1.241 51 Q HN 0.166 nan 8.270 nan 0.000 0.461 52 T N 0.711 115.339 114.554 0.122 0.000 2.933 52 T HA 0.393 4.744 4.350 0.002 0.000 0.305 52 T C -2.298 172.454 174.700 0.087 0.000 1.092 52 T CA -1.973 60.187 62.100 0.100 0.000 1.008 52 T CB 1.694 70.645 68.868 0.139 0.000 1.102 52 T HN 0.579 nan 8.240 nan 0.000 0.469 53 P HA 0.207 nan 4.420 nan 0.000 0.231 53 P C 0.820 178.098 177.300 -0.036 0.000 1.168 53 P CA 0.778 63.880 63.100 0.003 0.000 0.779 53 P CB -0.243 31.450 31.700 -0.011 0.000 0.844 54 G N 1.237 109.969 108.800 -0.113 0.000 2.351 54 G HA2 -0.219 3.742 3.960 0.002 0.000 0.297 54 G HA3 -0.219 3.742 3.960 0.002 0.000 0.297 54 G C 0.243 175.074 174.900 -0.114 0.000 1.054 54 G CA -0.015 45.017 45.100 -0.114 0.000 1.123 54 G HN 0.622 nan 8.290 nan 0.000 0.512 55 c N -2.046 116.405 118.600 -0.249 0.000 3.206 55 c HA 0.589 5.160 4.570 0.002 0.000 0.206 55 c C 0.633 174.673 174.090 -0.083 0.000 1.836 55 c CA -2.152 54.134 56.329 -0.072 0.000 1.382 55 c CB -1.384 41.133 42.510 0.012 0.000 2.405 55 c HN 0.521 nan 8.230 nan 0.000 0.516 56 W N 1.127 122.478 121.300 0.086 0.000 2.257 56 W HA 0.443 5.104 4.660 0.001 0.000 0.337 56 W C 1.469 177.962 176.519 -0.044 0.000 1.321 56 W CA 2.051 59.415 57.345 0.032 0.000 1.267 56 W CB 0.265 29.812 29.460 0.146 0.000 1.187 56 W HN 1.030 nan 8.180 nan 0.000 0.565 57 G N 1.512 110.261 108.800 -0.084 0.000 2.225 57 G HA2 -0.317 3.644 3.960 0.002 0.000 0.254 57 G HA3 -0.317 3.644 3.960 0.002 0.000 0.254 57 G C -0.388 174.440 174.900 -0.121 0.000 0.988 57 G CA 0.182 45.173 45.100 -0.183 0.000 0.625 57 G HN 0.526 nan 8.290 nan 0.000 0.527 58 D N 0.824 121.193 120.400 -0.052 0.000 2.462 58 D HA 0.463 5.105 4.640 0.002 0.000 0.245 58 D C 1.158 177.532 176.300 0.124 0.000 1.122 58 D CA -0.079 53.943 54.000 0.036 0.000 0.864 58 D CB 0.835 41.677 40.800 0.070 0.000 1.098 58 D HN 0.116 nan 8.370 nan 0.000 0.541 59 D N 2.794 123.256 120.400 0.103 0.000 2.378 59 D HA -0.132 4.509 4.640 0.002 0.000 0.222 59 D C 0.697 177.198 176.300 0.335 0.000 0.980 59 D CA 0.813 54.944 54.000 0.218 0.000 0.907 59 D CB 0.138 40.991 40.800 0.088 0.000 0.899 59 D HN 0.368 nan 8.370 nan 0.000 0.527 60 K N -0.853 119.666 120.400 0.198 0.000 2.367 60 K HA 0.143 4.465 4.320 0.002 0.000 0.194 60 K C 0.285 176.918 176.600 0.055 0.000 1.027 60 K CA 0.076 56.430 56.287 0.111 0.000 1.075 60 K CB 0.099 32.631 32.500 0.054 0.000 0.845 60 K HN 0.096 nan 8.250 nan 0.000 0.529 61 c N 1.531 120.212 118.600 0.135 0.000 3.899 61 c HA -0.241 4.330 4.570 0.002 0.000 0.297 61 c C 1.780 175.859 174.090 -0.018 0.000 1.371 61 c CA 0.120 56.481 56.329 0.054 0.000 2.088 61 c CB -1.998 40.438 42.510 -0.123 0.000 1.346 61 c HN 0.646 nan 8.230 nan 0.000 0.658 62 A N 0.271 123.096 122.820 0.008 0.000 1.897 62 A HA 0.034 4.355 4.320 0.002 0.000 0.215 62 A C 1.150 178.728 177.584 -0.010 0.000 1.181 62 A CA 1.864 53.897 52.037 -0.007 0.000 0.620 62 A CB -0.206 18.797 19.000 0.007 0.000 0.821 62 A HN 0.803 nan 8.150 nan 0.000 0.443 63 D N 0.088 120.491 120.400 0.006 0.000 2.493 63 D HA 0.266 4.907 4.640 0.002 0.000 0.235 63 D C -0.365 175.938 176.300 0.006 0.000 1.117 63 D CA -0.342 53.662 54.000 0.008 0.000 0.930 63 D CB 0.025 40.839 40.800 0.023 0.000 1.010 63 D HN 0.184 nan 8.370 nan 0.000 0.514 64 R N 3.061 123.553 120.500 -0.013 0.000 3.701 64 R HA 0.103 4.444 4.340 0.002 0.000 0.210 64 R C 1.560 177.856 176.300 -0.007 0.000 1.598 64 R CA -0.172 55.916 56.100 -0.019 0.000 1.427 64 R CB 0.408 30.682 30.300 -0.043 0.000 1.339 64 R HN 0.320 nan 8.270 nan 0.000 0.720 65 V N -0.785 119.137 119.914 0.012 0.000 2.626 65 V HA -0.066 4.055 4.120 0.002 0.000 0.252 65 V C 1.884 177.990 176.094 0.019 0.000 1.067 65 V CA 1.897 64.210 62.300 0.020 0.000 1.081 65 V CB -0.525 31.322 31.823 0.040 0.000 0.686 65 V HN 0.562 nan 8.190 nan 0.000 0.468 66 G N 0.549 109.362 108.800 0.023 0.000 2.414 66 G HA2 -0.188 3.773 3.960 0.002 0.000 0.215 66 G HA3 -0.188 3.773 3.960 0.002 0.000 0.215 66 G C 1.567 176.477 174.900 0.017 0.000 1.188 66 G CA 1.480 46.597 45.100 0.028 0.000 0.783 66 G HN 0.477 nan 8.290 nan 0.000 0.537 67 T N 1.074 115.630 114.554 0.003 0.000 2.665 67 T HA -0.129 4.222 4.350 0.002 0.000 0.268 67 T C 2.330 177.009 174.700 -0.036 0.000 1.035 67 T CA 1.664 63.752 62.100 -0.019 0.000 1.151 67 T CB -0.206 68.635 68.868 -0.044 0.000 0.862 67 T HN 0.316 nan 8.240 nan 0.000 0.438 68 K N 0.513 120.896 120.400 -0.029 0.000 2.032 68 K HA -0.118 4.203 4.320 0.002 0.000 0.209 68 K C 2.546 179.139 176.600 -0.012 0.000 1.048 68 K CA 1.350 57.621 56.287 -0.027 0.000 0.927 68 K CB -0.155 32.335 32.500 -0.018 0.000 0.712 68 K HN 0.066 nan 8.250 nan 0.000 0.441 69 R N 1.632 122.132 120.500 0.001 0.000 2.075 69 R HA -0.106 4.235 4.340 0.002 0.000 0.232 69 R C 2.099 178.412 176.300 0.021 0.000 1.126 69 R CA 1.079 57.187 56.100 0.013 0.000 0.963 69 R CB -0.739 29.570 30.300 0.014 0.000 0.858 69 R HN 0.175 nan 8.270 nan 0.000 0.435 70 L N 0.217 121.453 121.223 0.021 0.000 1.989 70 L HA -0.103 4.238 4.340 0.002 0.000 0.211 70 L C 1.976 178.868 176.870 0.036 0.000 1.071 70 L CA 1.870 56.734 54.840 0.040 0.000 0.749 70 L CB -0.509 41.579 42.059 0.048 0.000 0.890 70 L HN 0.319 nan 8.230 nan 0.000 0.431 71 L N -0.660 120.558 121.223 -0.008 0.000 2.056 71 L HA -0.133 4.209 4.340 0.002 0.000 0.207 71 L C 2.701 179.575 176.870 0.006 0.000 1.078 71 L CA 1.078 55.904 54.840 -0.024 0.000 0.749 71 L CB -0.945 41.056 42.059 -0.097 0.000 0.901 71 L HN 0.404 nan 8.230 nan 0.000 0.433 72 A N 0.078 122.901 122.820 0.006 0.000 1.902 72 A HA -0.238 4.084 4.320 0.002 0.000 0.217 72 A C 2.306 179.910 177.584 0.033 0.000 1.181 72 A CA 1.903 53.950 52.037 0.016 0.000 0.623 72 A CB -0.350 18.658 19.000 0.013 0.000 0.818 72 A HN 0.202 nan 8.150 nan 0.000 0.443 73 K N -0.269 120.157 120.400 0.043 0.000 2.103 73 K HA 0.045 4.367 4.320 0.002 0.000 0.204 73 K C 1.892 178.532 176.600 0.066 0.000 1.052 73 K CA 1.596 57.918 56.287 0.058 0.000 0.945 73 K CB -0.475 32.067 32.500 0.069 0.000 0.722 73 K HN 0.508 nan 8.250 nan 0.000 0.443 74 M N -0.278 119.364 119.600 0.071 0.000 2.080 74 M HA -0.189 4.292 4.480 0.002 0.000 0.260 74 M C 1.918 178.261 176.300 0.071 0.000 1.068 74 M CA 2.254 57.603 55.300 0.082 0.000 1.109 74 M CB -0.569 32.093 32.600 0.103 0.000 1.342 74 M HN 0.101 nan 8.290 nan 0.000 0.405 75 T N -0.343 114.245 114.554 0.057 0.000 2.777 75 T HA -0.180 4.172 4.350 0.002 0.000 0.266 75 T C 1.644 176.370 174.700 0.044 0.000 1.040 75 T CA 1.565 63.693 62.100 0.047 0.000 1.141 75 T CB -0.266 68.622 68.868 0.034 0.000 0.868 75 T HN 0.484 nan 8.240 nan 0.000 0.444 76 E N 0.958 121.184 120.200 0.043 0.000 2.051 76 E HA -0.197 4.154 4.350 0.002 0.000 0.192 76 E C 2.050 178.678 176.600 0.046 0.000 0.991 76 E CA 1.184 57.609 56.400 0.042 0.000 0.799 76 E CB -0.041 29.685 29.700 0.042 0.000 0.748 76 E HN 0.277 nan 8.360 nan 0.000 0.449 77 N N 0.552 119.285 118.700 0.055 0.000 2.120 77 N HA -0.130 4.611 4.740 0.002 0.000 0.188 77 N C 1.919 177.462 175.510 0.056 0.000 1.024 77 N CA 1.174 54.259 53.050 0.059 0.000 0.852 77 N CB -0.215 38.314 38.487 0.070 0.000 1.003 77 N HN 0.272 nan 8.380 nan 0.000 0.424 78 I N 0.034 120.639 120.570 0.058 0.000 2.315 78 I HA -0.126 4.045 4.170 0.002 0.000 0.248 78 I C 2.230 178.373 176.117 0.043 0.000 1.117 78 I CA 1.121 62.454 61.300 0.054 0.000 1.404 78 I CB -0.585 37.452 38.000 0.061 0.000 1.071 78 I HN 0.151 nan 8.210 nan 0.000 0.419 79 G N 0.728 109.552 108.800 0.039 0.000 2.470 79 G HA2 -0.206 3.755 3.960 0.002 0.000 0.220 79 G HA3 -0.206 3.755 3.960 0.002 0.000 0.220 79 G C 1.270 176.187 174.900 0.028 0.000 1.121 79 G CA 0.527 45.646 45.100 0.031 0.000 0.766 79 G HN 0.307 nan 8.290 nan 0.000 0.553 80 N N 0.760 119.479 118.700 0.032 0.000 2.336 80 N HA 0.204 4.945 4.740 0.002 0.000 0.189 80 N C 0.887 176.415 175.510 0.030 0.000 1.113 80 N CA 0.249 53.317 53.050 0.030 0.000 0.858 80 N CB 0.339 38.846 38.487 0.033 0.000 0.970 80 N HN 0.298 nan 8.380 nan 0.000 0.471 81 A N 0.392 123.231 122.820 0.031 0.000 2.477 81 A HA 0.250 4.571 4.320 0.002 0.000 0.246 81 A C 1.334 178.931 177.584 0.022 0.000 1.078 81 A CA 0.220 52.275 52.037 0.030 0.000 0.770 81 A CB 0.185 19.205 19.000 0.032 0.000 1.011 81 A HN 0.327 nan 8.150 nan 0.000 0.494 82 T N -0.783 113.783 114.554 0.019 0.000 2.971 82 T HA 0.238 4.589 4.350 0.002 0.000 0.252 82 T C 1.273 175.977 174.700 0.007 0.000 1.022 82 T CA 0.257 62.364 62.100 0.012 0.000 0.980 82 T CB 0.103 68.976 68.868 0.010 0.000 1.044 82 T HN 0.705 nan 8.240 nan 0.000 0.501 83 R N 0.783 121.289 120.500 0.009 0.000 3.059 83 R HA 0.265 4.606 4.340 0.002 0.000 0.161 83 R C -0.002 176.300 176.300 0.004 0.000 0.758 83 R CA 0.792 56.894 56.100 0.002 0.000 1.064 83 R CB 0.714 31.011 30.300 -0.006 0.000 1.538 83 R HN 0.467 nan 8.270 nan 0.000 0.574 84 T N -0.932 113.632 114.554 0.017 0.000 2.933 84 T HA 0.648 5.000 4.350 0.002 0.000 0.305 84 T C -0.741 173.983 174.700 0.039 0.000 1.092 84 T CA -0.694 61.419 62.100 0.022 0.000 1.008 84 T CB 2.563 71.451 68.868 0.033 0.000 1.102 84 T HN -0.144 nan 8.240 nan 0.000 0.469 85 V N 2.073 122.009 119.914 0.036 0.000 2.531 85 V HA 0.635 4.756 4.120 0.002 0.000 0.301 85 V C -1.170 174.959 176.094 0.058 0.000 1.034 85 V CA -0.604 61.728 62.300 0.054 0.000 0.865 85 V CB 1.823 33.681 31.823 0.057 0.000 0.995 85 V HN 1.041 nan 8.190 nan 0.000 0.424 86 D N 4.230 124.676 120.400 0.077 0.000 2.542 86 D HA 0.586 5.227 4.640 0.002 0.000 0.252 86 D C -1.003 175.371 176.300 0.124 0.000 1.222 86 D CA -0.086 53.970 54.000 0.093 0.000 0.895 86 D CB 1.551 42.397 40.800 0.076 0.000 1.207 86 D HN 0.412 nan 8.370 nan 0.000 0.558 87 I N 2.057 122.730 120.570 0.172 0.000 2.436 87 I HA 0.340 4.511 4.170 0.002 0.000 0.289 87 I C 0.062 176.298 176.117 0.198 0.000 1.010 87 I CA -0.673 60.725 61.300 0.162 0.000 1.098 87 I CB 1.949 40.047 38.000 0.164 0.000 1.266 87 I HN 0.249 nan 8.210 nan 0.000 0.434 88 S N 3.378 119.156 115.700 0.130 0.000 2.566 88 S HA 0.879 5.350 4.470 0.002 0.000 0.298 88 S C -0.572 174.042 174.600 0.023 0.000 1.083 88 S CA -0.565 57.696 58.200 0.101 0.000 0.978 88 S CB 2.562 65.824 63.200 0.104 0.000 1.073 88 S HN 0.694 nan 8.310 nan 0.000 0.491 89 T N 0.450 114.994 114.554 -0.017 0.000 2.661 89 T HA 0.511 4.863 4.350 0.002 0.000 0.305 89 T C -2.174 172.485 174.700 -0.067 0.000 1.441 89 T CA -0.601 61.448 62.100 -0.086 0.000 0.999 89 T CB 1.002 69.788 68.868 -0.136 0.000 1.650 89 T HN 0.825 nan 8.240 nan 0.000 0.489 90 L N 2.538 123.721 121.223 -0.066 0.000 2.289 90 L HA 0.872 5.213 4.340 0.002 0.000 0.285 90 L C 0.455 177.414 176.870 0.148 0.000 1.049 90 L CA -0.195 54.690 54.840 0.075 0.000 0.804 90 L CB 0.677 42.831 42.059 0.159 0.000 1.195 90 L HN 0.834 nan 8.230 nan 0.000 0.428 91 A N 6.893 129.718 122.820 0.007 0.000 2.466 91 A HA 0.466 4.787 4.320 0.002 0.000 0.238 91 A C -2.255 175.372 177.584 0.071 0.000 1.074 91 A CA -0.780 51.202 52.037 -0.092 0.000 0.774 91 A CB -0.955 17.897 19.000 -0.246 0.000 1.015 91 A HN 0.669 nan 8.150 nan 0.000 0.498 92 P HA 0.192 nan 4.420 nan 0.000 0.272 92 P C -0.361 176.937 177.300 -0.003 0.000 1.230 92 P CA -0.094 62.949 63.100 -0.095 0.000 0.788 92 P CB 0.216 31.830 31.700 -0.143 0.000 0.949 93 F N 0.963 120.870 119.950 -0.072 0.000 2.626 93 F HA 0.042 4.571 4.527 0.003 0.000 0.354 93 F C -1.170 174.583 175.800 -0.078 0.000 1.168 93 F CA -0.743 57.106 58.000 -0.251 0.000 1.368 93 F CB -1.167 37.402 39.000 -0.718 0.000 1.092 93 F HN 0.220 nan 8.300 nan 0.000 0.612 94 P HA -0.008 nan 4.420 nan 0.000 0.264 94 P C -1.035 176.469 177.300 0.341 0.000 1.183 94 P CA 0.241 63.474 63.100 0.222 0.000 0.763 94 P CB 0.362 32.205 31.700 0.238 0.000 0.807 95 N N 1.162 120.069 118.700 0.344 0.000 3.102 95 N HA 0.581 5.323 4.740 0.002 0.000 0.299 95 N C 0.514 176.209 175.510 0.309 0.000 1.482 95 N CA -0.184 53.049 53.050 0.304 0.000 0.785 95 N CB 0.139 38.770 38.487 0.239 0.000 1.680 95 N HN 0.546 nan 8.380 nan 0.000 0.594 96 G N 0.012 108.930 108.800 0.196 0.000 2.614 96 G HA2 -0.214 3.748 3.960 0.002 0.000 0.303 96 G HA3 -0.214 3.748 3.960 0.002 0.000 0.303 96 G C 0.877 175.826 174.900 0.082 0.000 1.270 96 G CA 2.013 47.186 45.100 0.122 0.000 0.988 96 G HN 1.471 nan 8.290 nan 0.000 0.551 97 A N -1.052 121.750 122.820 -0.030 0.000 2.119 97 A HA 0.424 4.746 4.320 0.002 0.000 0.217 97 A C 2.175 179.697 177.584 -0.103 0.000 1.153 97 A CA 1.994 53.969 52.037 -0.103 0.000 0.692 97 A CB -0.372 18.511 19.000 -0.195 0.000 0.799 97 A HN 0.665 nan 8.150 nan 0.000 0.458 98 F N -0.458 119.524 119.950 0.053 0.000 2.102 98 F HA -0.199 4.329 4.527 0.002 0.000 0.298 98 F C 2.645 178.495 175.800 0.083 0.000 1.105 98 F CA 1.682 59.714 58.000 0.054 0.000 1.239 98 F CB -0.349 38.684 39.000 0.054 0.000 0.991 98 F HN 0.285 nan 8.300 nan 0.000 0.474 99 Q N 0.832 120.815 119.800 0.305 0.000 2.124 99 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 99 Q C 1.551 177.633 176.000 0.136 0.000 0.977 99 Q CA 1.972 57.916 55.803 0.233 0.000 0.850 99 Q CB -0.402 28.479 28.738 0.238 0.000 0.901 99 Q HN 0.261 nan 8.270 nan 0.000 0.429 100 D N -0.104 120.353 120.400 0.095 0.000 2.149 100 D HA -0.159 4.482 4.640 0.002 0.000 0.198 100 D C 1.618 177.946 176.300 0.047 0.000 0.990 100 D CA 1.500 55.529 54.000 0.048 0.000 0.839 100 D CB -0.396 40.414 40.800 0.018 0.000 0.948 100 D HN 0.434 nan 8.370 nan 0.000 0.460 101 A N 0.583 123.438 122.820 0.059 0.000 1.898 101 A HA -0.113 4.208 4.320 0.002 0.000 0.216 101 A C 2.374 180.004 177.584 0.076 0.000 1.181 101 A CA 0.808 52.879 52.037 0.058 0.000 0.620 101 A CB -0.631 18.408 19.000 0.065 0.000 0.819 101 A HN 0.182 nan 8.150 nan 0.000 0.442 102 I N -0.629 120.005 120.570 0.106 0.000 2.252 102 I HA -0.190 3.981 4.170 0.002 0.000 0.245 102 I C 2.340 178.498 176.117 0.070 0.000 1.102 102 I CA 0.980 62.343 61.300 0.105 0.000 1.385 102 I CB -0.261 37.830 38.000 0.152 0.000 1.064 102 I HN 0.145 nan 8.210 nan 0.000 0.414 103 V N 1.009 120.956 119.914 0.056 0.000 2.295 103 V HA -0.295 3.826 4.120 0.002 0.000 0.246 103 V C 2.726 178.832 176.094 0.021 0.000 1.049 103 V CA 2.008 64.323 62.300 0.025 0.000 1.024 103 V CB -1.020 30.810 31.823 0.010 0.000 0.648 103 V HN 0.491 nan 8.190 nan 0.000 0.447 104 A N 0.526 123.362 122.820 0.025 0.000 1.883 104 A HA -0.137 4.184 4.320 0.002 0.000 0.217 104 A C 2.420 180.018 177.584 0.023 0.000 1.186 104 A CA 2.118 54.167 52.037 0.020 0.000 0.624 104 A CB -1.280 17.731 19.000 0.018 0.000 0.822 104 A HN 0.538 nan 8.150 nan 0.000 0.444 105 G N -0.374 108.446 108.800 0.033 0.000 2.402 105 G HA2 -0.122 3.840 3.960 0.002 0.000 0.216 105 G HA3 -0.122 3.840 3.960 0.002 0.000 0.216 105 G C 1.553 176.471 174.900 0.030 0.000 1.162 105 G CA 0.987 46.108 45.100 0.035 0.000 0.777 105 G HN 0.435 nan 8.290 nan 0.000 0.539 106 L N -0.127 121.114 121.223 0.029 0.000 2.083 106 L HA -0.034 4.308 4.340 0.002 0.000 0.209 106 L C 2.942 179.819 176.870 0.012 0.000 1.083 106 L CA 1.172 56.025 54.840 0.021 0.000 0.752 106 L CB -0.280 41.790 42.059 0.018 0.000 0.899 106 L HN 0.158 nan 8.230 nan 0.000 0.433 107 K N -0.165 120.241 120.400 0.010 0.000 2.097 107 K HA -0.233 4.089 4.320 0.002 0.000 0.206 107 K C 2.057 178.662 176.600 0.007 0.000 1.049 107 K CA 1.471 57.761 56.287 0.005 0.000 0.933 107 K CB -0.052 32.449 32.500 0.002 0.000 0.717 107 K HN 0.128 nan 8.250 nan 0.000 0.442 108 E N 1.032 121.239 120.200 0.011 0.000 2.077 108 E HA -0.171 4.180 4.350 0.002 0.000 0.193 108 E C 1.965 178.572 176.600 0.012 0.000 0.989 108 E CA 1.776 58.183 56.400 0.012 0.000 0.800 108 E CB -0.314 29.396 29.700 0.016 0.000 0.746 108 E HN 0.090 nan 8.360 nan 0.000 0.452 109 S N -0.788 114.921 115.700 0.015 0.000 2.368 109 S HA -0.083 4.388 4.470 0.002 0.000 0.224 109 S C 2.050 176.655 174.600 0.009 0.000 1.029 109 S CA 1.395 59.604 58.200 0.014 0.000 0.988 109 S CB -0.594 62.616 63.200 0.017 0.000 0.838 109 S HN 0.460 nan 8.310 nan 0.000 0.462 110 A N 1.192 124.016 122.820 0.007 0.000 1.933 110 A HA 0.210 4.531 4.320 0.002 0.000 0.218 110 A C 2.407 179.993 177.584 0.002 0.000 1.175 110 A CA 1.789 53.827 52.037 0.003 0.000 0.628 110 A CB -1.246 17.754 19.000 -0.000 0.000 0.814 110 A HN 0.772 nan 8.150 nan 0.000 0.444 111 A N -0.457 122.365 122.820 0.003 0.000 2.066 111 A HA -0.047 4.275 4.320 0.002 0.000 0.218 111 A C 1.918 179.505 177.584 0.004 0.000 1.157 111 A CA 1.466 53.505 52.037 0.003 0.000 0.670 111 A CB -0.311 18.691 19.000 0.003 0.000 0.804 111 A HN 0.518 nan 8.150 nan 0.000 0.453 112 K N -1.238 119.166 120.400 0.006 0.000 2.525 112 K HA 0.190 4.512 4.320 0.002 0.000 0.192 112 K C 0.997 177.600 176.600 0.005 0.000 1.029 112 K CA 0.494 56.785 56.287 0.006 0.000 1.029 112 K CB -0.054 32.452 32.500 0.009 0.000 0.814 112 K HN 0.632 nan 8.250 nan 0.000 0.503 113 G N 1.077 109.879 108.800 0.003 0.000 2.159 113 G HA2 -0.192 3.770 3.960 0.002 0.000 0.227 113 G HA3 -0.192 3.770 3.960 0.002 0.000 0.227 113 G C -0.408 174.493 174.900 0.001 0.000 0.986 113 G CA -0.575 44.526 45.100 0.002 0.000 0.651 113 G HN 0.229 nan 8.290 nan 0.000 0.523 114 N N 0.738 119.439 118.700 0.003 0.000 2.524 114 N HA 0.416 5.158 4.740 0.002 0.000 0.283 114 N C -0.183 175.327 175.510 0.000 0.000 1.142 114 N CA 0.049 53.100 53.050 0.002 0.000 0.984 114 N CB 0.999 39.489 38.487 0.005 0.000 1.155 114 N HN 0.299 nan 8.380 nan 0.000 0.467 115 K N 1.967 122.366 120.400 -0.002 0.000 2.265 115 K HA 0.492 4.813 4.320 0.002 0.000 0.267 115 K C -0.529 176.069 176.600 -0.005 0.000 0.994 115 K CA -0.412 55.872 56.287 -0.004 0.000 0.860 115 K CB 1.399 33.896 32.500 -0.006 0.000 1.099 115 K HN 0.295 nan 8.250 nan 0.000 0.448 116 L N 2.702 123.922 121.223 -0.005 0.000 2.342 116 L HA 0.484 4.826 4.340 0.002 0.000 0.271 116 L C -0.320 176.544 176.870 -0.011 0.000 1.008 116 L CA -1.081 53.757 54.840 -0.004 0.000 0.818 116 L CB 1.884 43.945 42.059 0.003 0.000 1.296 116 L HN 0.407 nan 8.230 nan 0.000 0.427 117 K N 1.730 122.121 120.400 -0.016 0.000 2.159 117 K HA 0.673 4.994 4.320 0.002 0.000 0.266 117 K C -1.282 175.300 176.600 -0.029 0.000 0.975 117 K CA -0.603 55.666 56.287 -0.030 0.000 0.865 117 K CB 2.330 34.804 32.500 -0.043 0.000 1.087 117 K HN 0.217 nan 8.250 nan 0.000 0.446 118 V N 3.544 123.435 119.914 -0.038 0.000 2.623 118 V HA 0.404 4.525 4.120 0.002 0.000 0.304 118 V C -0.595 175.468 176.094 -0.051 0.000 1.054 118 V CA -0.952 61.337 62.300 -0.018 0.000 0.882 118 V CB 1.735 33.568 31.823 0.016 0.000 1.002 118 V HN 0.712 nan 8.190 nan 0.000 0.424 119 R N 4.748 125.215 120.500 -0.055 0.000 2.494 119 R HA 0.769 5.111 4.340 0.002 0.000 0.305 119 R C -1.301 175.136 176.300 0.228 0.000 0.959 119 R CA -0.661 55.392 56.100 -0.079 0.000 0.864 119 R CB 2.458 32.481 30.300 -0.461 0.000 1.159 119 R HN 0.614 nan 8.270 nan 0.000 0.446 120 I N 4.250 125.078 120.570 0.430 0.000 2.468 120 I HA 0.247 4.418 4.170 0.002 0.000 0.284 120 I C -1.218 175.270 176.117 0.618 0.000 1.038 120 I CA -0.859 60.727 61.300 0.476 0.000 1.083 120 I CB 1.785 40.038 38.000 0.422 0.000 1.223 120 I HN 0.258 nan 8.210 nan 0.000 0.443 121 L N 8.954 130.457 121.223 0.467 0.000 2.341 121 L HA 0.755 5.097 4.340 0.002 0.000 0.278 121 L C -0.564 176.331 176.870 0.041 0.000 1.005 121 L CA -0.537 54.422 54.840 0.198 0.000 0.818 121 L CB 1.849 43.875 42.059 -0.055 0.000 1.259 121 L HN 0.406 nan 8.230 nan 0.000 0.418 122 V N 1.688 121.553 119.914 -0.082 0.000 2.769 122 V HA 1.003 5.124 4.120 0.002 0.000 0.312 122 V C 0.129 176.165 176.094 -0.097 0.000 1.061 122 V CA -0.215 61.964 62.300 -0.203 0.000 0.931 122 V CB 1.389 32.844 31.823 -0.614 0.000 1.010 122 V HN 0.898 nan 8.190 nan 0.000 0.433 123 G N 1.660 110.454 108.800 -0.010 0.000 2.377 123 G HA2 0.772 4.733 3.960 0.002 0.000 0.299 123 G HA3 0.772 4.733 3.960 0.002 0.000 0.299 123 G C -0.241 174.590 174.900 -0.116 0.000 1.150 123 G CA -0.068 45.089 45.100 0.096 0.000 0.847 123 G HN 1.584 nan 8.290 nan 0.000 0.501 133 I N 0.686 121.217 120.570 -0.064 0.000 2.076 133 I HA -0.082 4.089 4.170 0.002 0.000 0.237 133 I C -0.168 176.018 176.117 0.114 0.000 1.059 133 I CA 1.873 63.223 61.300 0.083 0.000 1.317 133 I CB -2.160 35.951 38.000 0.186 0.000 1.037 133 I HN 0.262 nan 8.210 nan 0.000 0.398 134 P HA -0.209 nan 4.420 nan 0.000 0.215 134 P C 2.049 179.324 177.300 -0.042 0.000 1.157 134 P CA 2.538 65.681 63.100 0.071 0.000 0.874 134 P CB -0.213 31.642 31.700 0.258 0.000 0.790 135 S N -0.431 115.272 115.700 0.005 0.000 2.382 135 S HA -0.209 4.262 4.470 0.002 0.000 0.228 135 S C 2.043 176.610 174.600 -0.055 0.000 1.027 135 S CA 1.364 59.547 58.200 -0.028 0.000 0.991 135 S CB -1.019 62.182 63.200 0.002 0.000 0.823 135 S HN 0.126 nan 8.310 nan 0.000 0.469 136 K N -0.030 120.344 120.400 -0.042 0.000 2.025 136 K HA -0.158 4.164 4.320 0.002 0.000 0.207 136 K C 2.177 178.735 176.600 -0.070 0.000 1.049 136 K CA 1.383 57.644 56.287 -0.043 0.000 0.933 136 K CB -0.441 32.050 32.500 -0.014 0.000 0.714 136 K HN 0.469 nan 8.250 nan 0.000 0.438 137 Y N 1.761 121.913 120.300 -0.247 0.000 2.181 137 Y HA -0.202 4.350 4.550 0.003 0.000 0.288 137 Y C 2.433 178.173 175.900 -0.267 0.000 1.146 137 Y CA 1.869 59.764 58.100 -0.342 0.000 1.164 137 Y CB -0.196 37.764 38.460 -0.833 0.000 0.982 137 Y HN 0.023 nan 8.280 nan 0.000 0.515 138 R N 0.275 120.624 120.500 -0.251 0.000 2.083 138 R HA -0.192 4.150 4.340 0.002 0.000 0.237 138 R C 1.542 177.706 176.300 -0.227 0.000 1.137 138 R CA 2.232 58.190 56.100 -0.236 0.000 0.951 138 R CB -0.461 29.754 30.300 -0.142 0.000 0.851 138 R HN 0.361 nan 8.270 nan 0.000 0.434 139 D N 0.155 120.452 120.400 -0.172 0.000 2.149 139 D HA -0.161 4.480 4.640 0.002 0.000 0.201 139 D C 1.724 177.934 176.300 -0.150 0.000 0.972 139 D CA 0.961 54.883 54.000 -0.131 0.000 0.835 139 D CB -0.219 40.529 40.800 -0.088 0.000 0.966 139 D HN 0.450 nan 8.370 nan 0.000 0.476 140 E N 0.248 120.334 120.200 -0.190 0.000 2.077 140 E HA -0.174 4.178 4.350 0.002 0.000 0.193 140 E C 2.082 178.544 176.600 -0.229 0.000 0.989 140 E CA 0.535 56.825 56.400 -0.184 0.000 0.800 140 E CB -0.028 29.565 29.700 -0.179 0.000 0.746 140 E HN 0.089 nan 8.360 nan 0.000 0.452 141 L N 0.923 121.925 121.223 -0.368 0.000 2.056 141 L HA -0.108 4.234 4.340 0.002 0.000 0.207 141 L C 2.347 179.107 176.870 -0.184 0.000 1.078 141 L CA 1.998 56.642 54.840 -0.328 0.000 0.749 141 L CB -0.809 40.964 42.059 -0.476 0.000 0.901 141 L HN 0.077 nan 8.230 nan 0.000 0.433 142 T N -0.204 114.251 114.554 -0.165 0.000 2.746 142 T HA -0.142 4.209 4.350 0.002 0.000 0.267 142 T C 1.893 176.544 174.700 -0.082 0.000 1.039 142 T CA 1.268 63.305 62.100 -0.105 0.000 1.142 142 T CB -0.442 68.369 68.868 -0.095 0.000 0.866 142 T HN 0.517 nan 8.240 nan 0.000 0.444 143 A N 1.711 124.479 122.820 -0.087 0.000 1.877 143 A HA -0.112 4.210 4.320 0.002 0.000 0.216 143 A C 2.232 179.782 177.584 -0.057 0.000 1.186 143 A CA 1.552 53.550 52.037 -0.065 0.000 0.620 143 A CB -0.412 18.550 19.000 -0.064 0.000 0.822 143 A HN 0.438 nan 8.150 nan 0.000 0.443 144 K N -0.583 119.776 120.400 -0.069 0.000 2.283 144 K HA 0.082 4.403 4.320 0.002 0.000 0.202 144 K C 1.632 178.207 176.600 -0.043 0.000 1.048 144 K CA 0.839 57.094 56.287 -0.053 0.000 0.948 144 K CB -0.235 32.230 32.500 -0.058 0.000 0.742 144 K HN 0.455 nan 8.250 nan 0.000 0.458 145 L N -0.208 120.985 121.223 -0.049 0.000 2.240 145 L HA -0.012 4.330 4.340 0.002 0.000 0.211 145 L C 1.497 178.350 176.870 -0.028 0.000 1.106 145 L CA 0.543 55.361 54.840 -0.036 0.000 0.793 145 L CB -0.690 41.345 42.059 -0.040 0.000 0.927 145 L HN 0.393 nan 8.230 nan 0.000 0.446 146 G N 0.567 109.348 108.800 -0.031 0.000 2.622 146 G HA2 -0.462 3.499 3.960 0.002 0.000 0.307 146 G HA3 -0.462 3.499 3.960 0.002 0.000 0.307 146 G C 0.867 175.754 174.900 -0.022 0.000 1.226 146 G CA 0.711 45.796 45.100 -0.025 0.000 0.997 146 G HN 0.240 nan 8.290 nan 0.000 0.551 147 K N 0.988 121.378 120.400 -0.017 0.000 2.283 147 K HA 0.216 4.537 4.320 0.002 0.000 0.202 147 K C 2.929 179.520 176.600 -0.014 0.000 1.048 147 K CA 1.568 57.847 56.287 -0.014 0.000 0.948 147 K CB -0.437 32.056 32.500 -0.011 0.000 0.742 147 K HN 0.710 nan 8.250 nan 0.000 0.458 148 A N 0.790 123.602 122.820 -0.014 0.000 2.070 148 A HA -0.099 4.223 4.320 0.002 0.000 0.220 148 A C 2.142 179.717 177.584 -0.015 0.000 1.159 148 A CA 1.612 53.641 52.037 -0.012 0.000 0.656 148 A CB -0.466 18.527 19.000 -0.010 0.000 0.800 148 A HN 0.395 nan 8.150 nan 0.000 0.453 149 A N 0.710 123.517 122.820 -0.021 0.000 2.067 149 A HA -0.110 4.211 4.320 0.002 0.000 0.219 149 A C 1.901 179.472 177.584 -0.021 0.000 1.158 149 A CA 1.379 53.401 52.037 -0.026 0.000 0.661 149 A CB -0.509 18.470 19.000 -0.035 0.000 0.801 149 A HN 0.813 nan 8.150 nan 0.000 0.452 150 E N -0.156 120.034 120.200 -0.017 0.000 2.268 150 E HA -0.187 4.165 4.350 0.002 0.000 0.195 150 E C 0.771 177.364 176.600 -0.012 0.000 0.995 150 E CA 1.374 57.766 56.400 -0.014 0.000 0.836 150 E CB -0.381 29.312 29.700 -0.012 0.000 0.763 150 E HN 0.498 nan 8.360 nan 0.000 0.491 151 N N 0.132 118.825 118.700 -0.011 0.000 2.322 151 N HA 0.253 4.994 4.740 0.002 0.000 0.194 151 N C -0.732 174.772 175.510 -0.009 0.000 1.126 151 N CA 0.319 53.364 53.050 -0.009 0.000 0.845 151 N CB 0.513 38.997 38.487 -0.006 0.000 0.976 151 N HN 0.203 nan 8.380 nan 0.000 0.475 152 I N -0.245 120.317 120.570 -0.013 0.000 2.499 152 I HA 0.205 4.376 4.170 0.002 0.000 0.288 152 I C -0.623 175.484 176.117 -0.017 0.000 1.048 152 I CA -0.564 60.728 61.300 -0.014 0.000 1.062 152 I CB 2.247 40.238 38.000 -0.015 0.000 1.238 152 I HN -0.212 nan 8.210 nan 0.000 0.426 153 T N 6.909 121.452 114.554 -0.018 0.000 2.753 153 T HA 0.457 4.808 4.350 0.002 0.000 0.297 153 T C -0.550 174.133 174.700 -0.027 0.000 0.981 153 T CA -0.280 61.809 62.100 -0.019 0.000 0.956 153 T CB 0.731 69.588 68.868 -0.018 0.000 0.936 153 T HN 0.172 nan 8.240 nan 0.000 0.463 154 L N 4.692 125.897 121.223 -0.030 0.000 2.307 154 L HA 0.534 4.875 4.340 0.002 0.000 0.284 154 L C -0.472 176.368 176.870 -0.050 0.000 1.023 154 L CA -0.328 54.491 54.840 -0.035 0.000 0.810 154 L CB 1.120 43.155 42.059 -0.040 0.000 1.231 154 L HN 0.545 nan 8.230 nan 0.000 0.423 155 N N 3.569 122.239 118.700 -0.050 0.000 2.314 155 N HA 0.676 5.417 4.740 0.002 0.000 0.294 155 N C -1.653 173.922 175.510 0.109 0.000 1.029 155 N CA -0.695 52.329 53.050 -0.044 0.000 0.845 155 N CB 2.415 40.863 38.487 -0.064 0.000 1.321 155 N HN 0.304 nan 8.380 nan 0.000 0.481 156 V N 1.290 121.256 119.914 0.086 0.000 2.638 156 V HA 0.854 4.976 4.120 0.002 0.000 0.306 156 V C -0.679 175.624 176.094 0.349 0.000 1.052 156 V CA -0.578 61.886 62.300 0.274 0.000 0.885 156 V CB 1.419 33.301 31.823 0.098 0.000 0.999 156 V HN 0.817 nan 8.190 nan 0.000 0.424 157 A N 2.898 126.036 122.820 0.529 0.000 2.574 157 A HA 0.887 5.208 4.320 0.002 0.000 0.297 157 A C -0.790 176.998 177.584 0.340 0.000 1.062 157 A CA -0.515 51.776 52.037 0.422 0.000 0.686 157 A CB 2.231 21.438 19.000 0.344 0.000 1.285 157 A HN 0.786 nan 8.150 nan 0.000 0.403 158 S N 0.395 116.284 115.700 0.316 0.000 2.503 158 S HA 0.836 5.308 4.470 0.002 0.000 0.301 158 S C -0.559 174.148 174.600 0.178 0.000 1.087 158 S CA -0.380 57.929 58.200 0.182 0.000 1.042 158 S CB 0.617 63.947 63.200 0.217 0.000 1.043 158 S HN 1.548 nan 8.310 nan 0.000 0.489 159 M N 1.985 121.664 119.600 0.132 0.000 2.520 159 M HA 0.683 5.164 4.480 0.002 0.000 0.283 159 M C -1.255 175.176 176.300 0.218 0.000 1.237 159 M CA -0.304 55.114 55.300 0.196 0.000 0.885 159 M CB 1.641 34.392 32.600 0.251 0.000 1.727 159 M HN 0.295 nan 8.290 nan 0.000 0.468 160 T N 0.831 115.545 114.554 0.266 0.000 2.879 160 T HA 0.534 4.886 4.350 0.002 0.000 0.290 160 T C 0.672 175.513 174.700 0.235 0.000 0.993 160 T CA -0.161 62.112 62.100 0.288 0.000 0.975 160 T CB 1.598 70.627 68.868 0.269 0.000 0.981 160 T HN 0.923 nan 8.240 nan 0.000 0.439 161 T N -1.102 113.485 114.554 0.055 0.000 3.040 161 T HA 0.278 4.630 4.350 0.002 0.000 0.252 161 T C 0.822 175.525 174.700 0.005 0.000 1.064 161 T CA -0.028 61.972 62.100 -0.166 0.000 1.110 161 T CB 0.302 68.822 68.868 -0.580 0.000 0.921 161 T HN 0.480 nan 8.240 nan 0.000 0.480 162 S N -0.082 115.652 115.700 0.058 0.000 2.649 162 S HA 0.427 4.898 4.470 0.002 0.000 0.274 162 S C 0.290 174.927 174.600 0.061 0.000 1.176 162 S CA -0.841 57.391 58.200 0.053 0.000 0.988 162 S CB 1.938 65.148 63.200 0.018 0.000 1.071 162 S HN 0.322 nan 8.310 nan 0.000 0.478 163 K N 2.298 122.714 120.400 0.027 0.000 2.062 163 K HA -0.065 4.256 4.320 0.002 0.000 0.205 163 K C 1.856 178.276 176.600 -0.301 0.000 1.051 163 K CA 2.170 58.424 56.287 -0.054 0.000 0.941 163 K CB -0.428 32.055 32.500 -0.027 0.000 0.719 163 K HN 0.776 nan 8.250 nan 0.000 0.440 164 T N -2.200 112.236 114.554 -0.196 0.000 2.995 164 T HA 0.076 4.428 4.350 0.002 0.000 0.269 164 T C 1.595 176.212 174.700 -0.137 0.000 1.091 164 T CA 0.744 62.715 62.100 -0.215 0.000 1.128 164 T CB 0.110 68.939 68.868 -0.065 0.000 0.891 164 T HN 0.193 nan 8.240 nan 0.000 0.492 165 A N 0.095 122.905 122.820 -0.015 0.000 2.430 165 A HA 0.606 4.928 4.320 0.002 0.000 0.243 165 A C 0.422 178.255 177.584 0.414 0.000 1.254 165 A CA -0.777 51.443 52.037 0.305 0.000 0.914 165 A CB -0.726 18.386 19.000 0.187 0.000 0.998 165 A HN 0.438 nan 8.150 nan 0.000 0.515 166 F N -0.246 119.769 119.950 0.108 0.000 2.891 166 F HA -0.164 4.366 4.527 0.004 0.000 0.272 166 F C 0.582 175.998 175.800 -0.640 0.000 1.004 166 F CA 0.880 58.822 58.000 -0.097 0.000 0.938 166 F CB -2.034 36.904 39.000 -0.102 0.000 0.939 166 F HN 0.193 nan 8.300 nan 0.000 0.833 167 S N 0.687 116.238 115.700 -0.250 0.000 2.519 167 S HA 0.804 5.275 4.470 0.002 0.000 0.309 167 S C -0.731 173.806 174.600 -0.105 0.000 1.100 167 S CA -0.322 57.687 58.200 -0.318 0.000 1.059 167 S CB 1.119 64.278 63.200 -0.069 0.000 1.008 167 S HN 0.506 nan 8.310 nan 0.000 0.478 168 W N 2.653 123.994 121.300 0.069 0.000 2.937 168 W HA 0.521 5.182 4.660 0.002 0.000 0.360 168 W C -1.073 175.477 176.519 0.052 0.000 1.215 168 W CA -1.056 56.306 57.345 0.029 0.000 1.183 168 W CB -0.213 29.287 29.460 0.067 0.000 1.458 168 W HN 0.541 nan 8.180 nan 0.000 0.574 169 N N 0.694 119.596 118.700 0.336 0.000 2.492 169 N HA 0.062 4.803 4.740 0.002 0.000 0.262 169 N C 0.275 176.011 175.510 0.376 0.000 1.202 169 N CA 0.624 53.817 53.050 0.238 0.000 0.926 169 N CB 0.456 39.017 38.487 0.122 0.000 1.078 169 N HN 0.674 nan 8.380 nan 0.000 0.454 170 H N 1.102 120.285 119.070 0.189 0.000 3.398 170 H HA 0.133 4.691 4.556 0.003 0.000 0.260 170 H C -0.458 174.944 175.328 0.123 0.000 1.189 170 H CA -0.086 56.069 56.048 0.179 0.000 1.145 170 H CB 0.184 30.032 29.762 0.145 0.000 1.599 170 H HN 0.599 nan 8.280 nan 0.000 0.615 171 S N 1.361 117.140 115.700 0.132 0.000 2.572 171 S HA 0.247 4.718 4.470 0.002 0.000 0.279 171 S C -0.224 174.376 174.600 0.001 0.000 1.341 171 S CA -0.417 57.840 58.200 0.095 0.000 1.043 171 S CB 1.457 64.785 63.200 0.214 0.000 0.887 171 S HN 0.312 nan 8.310 nan 0.000 0.516 172 K N 2.257 122.645 120.400 -0.020 0.000 2.626 172 K HA 0.558 4.879 4.320 0.002 0.000 0.223 172 K C -1.168 175.431 176.600 -0.002 0.000 0.992 172 K CA 0.066 56.318 56.287 -0.059 0.000 1.024 172 K CB 0.982 33.399 32.500 -0.139 0.000 1.225 172 K HN 0.634 nan 8.250 nan 0.000 0.498 173 I N 2.708 123.288 120.570 0.016 0.000 2.647 173 I HA 0.433 4.604 4.170 0.002 0.000 0.295 173 I C -1.385 174.761 176.117 0.049 0.000 1.078 173 I CA -1.392 59.924 61.300 0.028 0.000 1.048 173 I CB 1.978 39.952 38.000 -0.043 0.000 1.239 173 I HN 0.287 nan 8.210 nan 0.000 0.421 174 L N 7.668 128.933 121.223 0.069 0.000 2.415 174 L HA 0.622 4.963 4.340 0.002 0.000 0.268 174 L C -1.308 175.614 176.870 0.087 0.000 0.984 174 L CA -0.338 54.551 54.840 0.081 0.000 0.853 174 L CB 1.508 43.618 42.059 0.086 0.000 1.215 174 L HN 0.318 nan 8.230 nan 0.000 0.419 175 V N 5.283 125.243 119.914 0.077 0.000 2.459 175 V HA 0.653 4.775 4.120 0.002 0.000 0.295 175 V C -0.371 175.772 176.094 0.081 0.000 1.029 175 V CA -0.723 61.623 62.300 0.077 0.000 0.874 175 V CB 1.838 33.689 31.823 0.046 0.000 0.985 175 V HN 0.470 nan 8.190 nan 0.000 0.438 176 V N 3.425 123.389 119.914 0.083 0.000 2.444 176 V HA 0.469 4.590 4.120 0.002 0.000 0.294 176 V C 0.123 176.265 176.094 0.080 0.000 1.022 176 V CA -0.425 61.921 62.300 0.076 0.000 0.850 176 V CB 1.383 33.246 31.823 0.067 0.000 0.992 176 V HN 0.993 nan 8.190 nan 0.000 0.426 177 D N 3.689 124.137 120.400 0.079 0.000 3.059 177 D HA -0.207 4.434 4.640 0.002 0.000 0.220 177 D C 1.424 177.789 176.300 0.109 0.000 1.169 177 D CA 1.803 55.846 54.000 0.072 0.000 0.902 177 D CB -1.206 39.623 40.800 0.047 0.000 1.116 177 D HN 1.456 nan 8.370 nan 0.000 0.417 178 G N -0.280 108.627 108.800 0.179 0.000 2.187 178 G HA2 -0.430 3.532 3.960 0.002 0.000 0.261 178 G HA3 -0.430 3.532 3.960 0.002 0.000 0.261 178 G C 0.837 175.832 174.900 0.160 0.000 1.000 178 G CA 1.233 46.494 45.100 0.269 0.000 0.718 178 G HN 0.529 nan 8.290 nan 0.000 0.519 179 Q N -0.901 118.962 119.800 0.104 0.000 2.511 179 Q HA 0.246 4.587 4.340 0.002 0.000 0.236 179 Q C 1.376 177.412 176.000 0.060 0.000 0.893 179 Q CA 0.885 56.731 55.803 0.072 0.000 0.947 179 Q CB 0.631 29.402 28.738 0.054 0.000 1.110 179 Q HN 0.768 nan 8.270 nan 0.000 0.591 180 S N -0.385 115.357 115.700 0.069 0.000 2.503 180 S HA 0.839 5.310 4.470 0.002 0.000 0.301 180 S C -0.788 173.868 174.600 0.093 0.000 1.087 180 S CA -0.728 57.514 58.200 0.069 0.000 1.042 180 S CB 2.266 65.506 63.200 0.067 0.000 1.043 180 S HN 0.188 nan 8.310 nan 0.000 0.489 181 A N 2.807 125.694 122.820 0.112 0.000 2.455 181 A HA 0.733 5.054 4.320 0.002 0.000 0.300 181 A C -1.102 176.597 177.584 0.193 0.000 1.040 181 A CA -0.841 51.298 52.037 0.171 0.000 0.697 181 A CB 1.063 20.232 19.000 0.280 0.000 1.265 181 A HN 0.885 nan 8.150 nan 0.000 0.407 182 L N 1.555 122.886 121.223 0.179 0.000 2.322 182 L HA 0.810 5.152 4.340 0.002 0.000 0.281 182 L C 0.132 177.111 176.870 0.181 0.000 1.014 182 L CA -0.417 54.529 54.840 0.178 0.000 0.815 182 L CB 2.016 44.153 42.059 0.130 0.000 1.247 182 L HN 0.781 nan 8.230 nan 0.000 0.421 183 T N 1.091 115.765 114.554 0.201 0.000 2.821 183 T HA 0.857 5.209 4.350 0.002 0.000 0.306 183 T C -0.403 174.358 174.700 0.101 0.000 1.313 183 T CA 0.316 62.501 62.100 0.140 0.000 1.012 183 T CB 2.165 71.133 68.868 0.167 0.000 1.298 183 T HN 0.969 nan 8.240 nan 0.000 0.502 184 G N 0.562 109.390 108.800 0.046 0.000 2.513 184 G HA2 0.394 4.355 3.960 0.002 0.000 0.182 184 G HA3 0.394 4.355 3.960 0.002 0.000 0.182 184 G C 0.486 175.404 174.900 0.029 0.000 1.190 184 G CA 0.371 45.496 45.100 0.041 0.000 0.987 184 G HN 1.201 nan 8.290 nan 0.000 0.479 185 G N -0.498 108.342 108.800 0.067 0.000 3.020 185 G HA2 0.418 4.379 3.960 0.002 0.000 0.217 185 G HA3 0.418 4.379 3.960 0.002 0.000 0.217 185 G C 0.554 175.511 174.900 0.095 0.000 1.144 185 G CA -0.021 45.141 45.100 0.103 0.000 0.760 185 G HN 0.547 nan 8.290 nan 0.000 0.548 186 I N 2.567 123.093 120.570 -0.072 0.000 2.363 186 I HA 0.116 4.288 4.170 0.002 0.000 0.292 186 I C -0.356 175.401 176.117 -0.601 0.000 1.075 186 I CA -0.634 60.449 61.300 -0.362 0.000 1.333 186 I CB 0.513 38.292 38.000 -0.369 0.000 1.415 186 I HN -0.046 nan 8.210 nan 0.000 0.502 187 N N 4.099 122.298 118.700 -0.836 0.000 2.513 187 N HA 0.134 4.875 4.740 0.002 0.000 0.274 187 N C -0.084 174.637 175.510 -1.316 0.000 1.189 187 N CA -0.129 52.245 53.050 -1.127 0.000 0.975 187 N CB 1.373 38.712 38.487 -1.912 0.000 1.157 187 N HN 0.428 nan 8.380 nan 0.000 0.465 188 S N 1.434 116.468 115.700 -1.110 0.000 3.697 188 S HA 0.157 4.628 4.470 0.002 0.000 0.207 188 S C -0.785 173.561 174.600 -0.424 0.000 1.459 188 S CA -0.490 56.845 58.200 -1.443 0.000 1.122 188 S CB -0.419 62.328 63.200 -0.754 0.000 1.311 188 S HN 0.370 nan 8.310 nan 0.000 0.487 189 W N 2.988 124.124 121.300 -0.273 0.000 2.299 189 W HA 0.339 5.000 4.660 0.001 0.000 0.319 189 W C 1.130 177.896 176.519 0.412 0.000 1.008 189 W CA -2.321 55.117 57.345 0.156 0.000 1.384 189 W CB 0.220 29.788 29.460 0.180 0.000 1.220 189 W HN 0.428 nan 8.180 nan 0.000 0.402 190 K N 0.261 120.998 120.400 0.562 0.000 2.147 190 K HA -0.183 4.139 4.320 0.002 0.000 0.205 190 K C 0.613 177.355 176.600 0.237 0.000 1.049 190 K CA 1.690 58.212 56.287 0.393 0.000 0.936 190 K CB 0.181 32.820 32.500 0.231 0.000 0.722 190 K HN 0.082 nan 8.250 nan 0.000 0.446 191 D N 1.274 121.787 120.400 0.188 0.000 2.183 191 D HA -0.097 4.544 4.640 0.002 0.000 0.203 191 D C 1.185 177.494 176.300 0.014 0.000 0.969 191 D CA 1.046 55.081 54.000 0.059 0.000 0.842 191 D CB -0.080 40.737 40.800 0.028 0.000 0.957 191 D HN 0.312 nan 8.370 nan 0.000 0.484 192 D N -0.918 119.558 120.400 0.127 0.000 2.213 192 D HA -0.038 4.603 4.640 0.002 0.000 0.205 192 D C 1.472 177.638 176.300 -0.222 0.000 0.961 192 D CA 0.659 54.636 54.000 -0.038 0.000 0.853 192 D CB -0.031 40.817 40.800 0.081 0.000 0.967 192 D HN 0.311 nan 8.370 nan 0.000 0.496 193 Y N -0.595 119.752 120.300 0.077 0.000 2.535 193 Y HA 0.285 4.837 4.550 0.002 0.000 0.266 193 Y C 1.906 177.782 175.900 -0.039 0.000 1.088 193 Y CA 0.247 58.377 58.100 0.051 0.000 1.285 193 Y CB 0.664 39.267 38.460 0.239 0.000 1.166 193 Y HN -0.140 nan 8.280 nan 0.000 0.525 194 L N -1.547 119.729 121.223 0.088 0.000 2.777 194 L HA 0.182 4.523 4.340 0.002 0.000 0.172 194 L C 0.180 176.989 176.870 -0.102 0.000 1.179 194 L CA 0.130 54.947 54.840 -0.038 0.000 0.859 194 L CB -0.084 41.927 42.059 -0.080 0.000 1.269 194 L HN -0.202 nan 8.230 nan 0.000 0.511 195 D N 1.362 121.713 120.400 -0.083 0.000 2.713 195 D HA 0.179 4.820 4.640 0.002 0.000 0.229 195 D C -0.529 175.666 176.300 -0.176 0.000 1.136 195 D CA 0.480 54.416 54.000 -0.107 0.000 1.010 195 D CB 0.076 40.840 40.800 -0.061 0.000 1.084 195 D HN 0.073 nan 8.370 nan 0.000 0.495 196 T N -0.820 113.580 114.554 -0.256 0.000 2.977 196 T HA 0.196 4.548 4.350 0.002 0.000 0.345 196 T C 0.697 175.123 174.700 -0.457 0.000 1.562 196 T CA -0.393 61.454 62.100 -0.421 0.000 1.090 196 T CB 0.908 69.409 68.868 -0.611 0.000 1.383 196 T HN 0.035 nan 8.240 nan 0.000 0.484 197 T N 0.515 114.802 114.554 -0.445 0.000 3.144 197 T HA 0.174 4.526 4.350 0.002 0.000 0.249 197 T C 0.710 175.015 174.700 -0.659 0.000 1.089 197 T CA 0.202 62.055 62.100 -0.411 0.000 0.989 197 T CB -0.526 68.231 68.868 -0.184 0.000 0.992 197 T HN 0.786 nan 8.240 nan 0.000 0.540 198 H N -0.167 118.437 119.070 -0.776 0.000 2.386 198 H HA 0.401 4.959 4.556 0.002 0.000 0.232 198 H C -3.198 171.675 175.328 -0.759 0.000 1.416 198 H CA -2.638 52.702 56.048 -1.181 0.000 1.285 198 H CB -0.153 29.294 29.762 -0.525 0.000 1.625 198 H HN 0.175 nan 8.280 nan 0.000 0.521 199 P HA -0.024 nan 4.420 nan 0.000 0.269 199 P C 0.716 177.928 177.300 -0.146 0.000 1.209 199 P CA -0.239 62.618 63.100 -0.405 0.000 0.776 199 P CB 1.824 33.337 31.700 -0.313 0.000 0.876 200 V N 2.884 122.608 119.914 -0.315 0.000 2.655 200 V HA 0.003 4.124 4.120 0.002 0.000 0.300 200 V C 0.975 176.992 176.094 -0.129 0.000 1.044 200 V CA 0.619 62.692 62.300 -0.379 0.000 1.095 200 V CB 0.181 31.439 31.823 -0.942 0.000 0.952 200 V HN 0.556 nan 8.190 nan 0.000 0.485 201 S N 4.107 119.771 115.700 -0.059 0.000 2.457 201 S HA 0.554 5.026 4.470 0.002 0.000 0.289 201 S C -0.348 174.043 174.600 -0.349 0.000 1.163 201 S CA -0.447 57.700 58.200 -0.089 0.000 1.078 201 S CB 0.920 64.069 63.200 -0.085 0.000 0.987 201 S HN 0.892 nan 8.310 nan 0.000 0.482 202 D N 0.508 120.811 120.400 -0.162 0.000 2.713 202 D HA 0.568 5.209 4.640 0.002 0.000 0.306 202 D C -1.741 174.670 176.300 0.185 0.000 1.299 202 D CA -0.299 53.635 54.000 -0.110 0.000 0.823 202 D CB 1.956 42.895 40.800 0.231 0.000 1.353 202 D HN 0.374 nan 8.370 nan 0.000 0.447 203 V N 1.114 121.176 119.914 0.246 0.000 2.924 203 V HA 0.495 4.617 4.120 0.002 0.000 0.300 203 V C -1.781 174.408 176.094 0.160 0.000 1.227 203 V CA -0.529 61.907 62.300 0.227 0.000 0.954 203 V CB 2.113 34.109 31.823 0.289 0.000 1.055 203 V HN 0.550 nan 8.190 nan 0.000 0.429 204 D N 3.481 123.957 120.400 0.128 0.000 2.414 204 D HA 0.772 5.413 4.640 0.002 0.000 0.241 204 D C -0.814 175.596 176.300 0.183 0.000 1.008 204 D CA -0.139 53.938 54.000 0.130 0.000 1.001 204 D CB 2.028 42.889 40.800 0.102 0.000 1.277 204 D HN 0.665 nan 8.370 nan 0.000 0.538 205 L N -1.495 119.874 121.223 0.244 0.000 2.341 205 L HA 0.959 5.301 4.340 0.002 0.000 0.267 205 L C -0.975 176.075 176.870 0.300 0.000 1.009 205 L CA -1.258 53.801 54.840 0.366 0.000 0.819 205 L CB 1.556 43.916 42.059 0.503 0.000 1.323 205 L HN 0.309 nan 8.230 nan 0.000 0.425 206 A N 3.044 126.059 122.820 0.324 0.000 2.318 206 A HA 0.864 5.185 4.320 0.002 0.000 0.317 206 A C -0.851 176.827 177.584 0.158 0.000 1.159 206 A CA -0.427 51.743 52.037 0.223 0.000 0.799 206 A CB 0.692 19.816 19.000 0.206 0.000 1.194 206 A HN 1.133 nan 8.150 nan 0.000 0.479 207 L N 0.208 121.468 121.223 0.063 0.000 2.341 207 L HA 1.021 5.363 4.340 0.002 0.000 0.254 207 L C -0.118 176.739 176.870 -0.023 0.000 1.040 207 L CA -0.433 54.380 54.840 -0.046 0.000 0.837 207 L CB 1.580 43.507 42.059 -0.221 0.000 1.425 207 L HN 0.693 nan 8.230 nan 0.000 0.414 208 T N -2.463 112.062 114.554 -0.048 0.000 2.906 208 T HA 0.990 5.341 4.350 0.002 0.000 0.295 208 T C 0.042 174.713 174.700 -0.049 0.000 1.075 208 T CA -0.236 61.851 62.100 -0.022 0.000 1.005 208 T CB 1.312 70.181 68.868 0.002 0.000 1.136 208 T HN 2.317 nan 8.240 nan 0.000 0.498 209 G N 1.353 110.141 108.800 -0.020 0.000 2.331 209 G HA2 0.133 4.095 3.960 0.002 0.000 0.479 209 G HA3 0.133 4.095 3.960 0.002 0.000 0.479 209 G C -2.614 172.286 174.900 -0.000 0.000 1.262 209 G CA -0.245 44.843 45.100 -0.020 0.000 1.029 209 G HN 0.616 nan 8.290 nan 0.000 0.487 210 P HA -0.029 nan 4.420 nan 0.000 0.217 210 P C 2.110 179.438 177.300 0.045 0.000 1.148 210 P CA 2.883 66.000 63.100 0.028 0.000 0.828 210 P CB -0.037 31.672 31.700 0.015 0.000 0.783 211 A N -0.225 122.601 122.820 0.010 0.000 2.019 211 A HA -0.065 4.256 4.320 0.002 0.000 0.219 211 A C 2.255 179.943 177.584 0.174 0.000 1.164 211 A CA 1.739 53.813 52.037 0.061 0.000 0.644 211 A CB -1.412 17.495 19.000 -0.156 0.000 0.805 211 A HN 0.210 nan 8.150 nan 0.000 0.449 212 A N -0.385 122.491 122.820 0.094 0.000 1.969 212 A HA 0.160 4.482 4.320 0.002 0.000 0.218 212 A C 2.346 179.981 177.584 0.086 0.000 1.169 212 A CA 1.691 53.811 52.037 0.139 0.000 0.635 212 A CB -1.216 17.838 19.000 0.091 0.000 0.810 212 A HN 0.677 nan 8.150 nan 0.000 0.445 213 G N -0.412 108.441 108.800 0.088 0.000 2.422 213 G HA2 -0.162 3.799 3.960 0.002 0.000 0.218 213 G HA3 -0.162 3.799 3.960 0.002 0.000 0.218 213 G C 1.774 176.649 174.900 -0.042 0.000 1.146 213 G CA 1.307 46.439 45.100 0.055 0.000 0.769 213 G HN 0.500 nan 8.290 nan 0.000 0.547 214 S N 1.249 117.002 115.700 0.089 0.000 2.370 214 S HA -0.060 4.412 4.470 0.002 0.000 0.226 214 S C 2.764 177.424 174.600 0.099 0.000 1.033 214 S CA 1.245 59.529 58.200 0.140 0.000 1.011 214 S CB -0.405 62.956 63.200 0.267 0.000 0.852 214 S HN 0.599 nan 8.310 nan 0.000 0.457 215 A N 1.614 124.471 122.820 0.062 0.000 1.902 215 A HA 0.103 4.424 4.320 0.002 0.000 0.217 215 A C 2.357 179.777 177.584 -0.274 0.000 1.181 215 A CA 1.644 53.498 52.037 -0.305 0.000 0.623 215 A CB -1.417 17.453 19.000 -0.217 0.000 0.818 215 A HN 0.520 nan 8.150 nan 0.000 0.443 216 G N -0.634 107.946 108.800 -0.367 0.000 2.422 216 G HA2 -0.222 3.739 3.960 0.002 0.000 0.218 216 G HA3 -0.222 3.739 3.960 0.002 0.000 0.218 216 G C 1.766 176.431 174.900 -0.392 0.000 1.146 216 G CA 0.866 45.600 45.100 -0.610 0.000 0.769 216 G HN 0.557 nan 8.290 nan 0.000 0.547 217 R N -1.227 119.109 120.500 -0.274 0.000 2.115 217 R HA -0.029 4.312 4.340 0.002 0.000 0.230 217 R C 2.245 178.561 176.300 0.027 0.000 1.111 217 R CA 1.021 57.111 56.100 -0.017 0.000 0.976 217 R CB -0.427 29.899 30.300 0.044 0.000 0.870 217 R HN 0.506 nan 8.270 nan 0.000 0.445 218 Y N 1.433 121.676 120.300 -0.094 0.000 2.145 218 Y HA -0.174 4.377 4.550 0.002 0.000 0.286 218 Y C 1.849 177.719 175.900 -0.049 0.000 1.145 218 Y CA 1.469 59.523 58.100 -0.076 0.000 1.148 218 Y CB -0.214 38.119 38.460 -0.211 0.000 0.981 218 Y HN -0.062 nan 8.280 nan 0.000 0.507 219 L N -0.265 120.909 121.223 -0.082 0.000 2.141 219 L HA -0.192 4.150 4.340 0.002 0.000 0.209 219 L C 1.995 178.950 176.870 0.141 0.000 1.094 219 L CA 1.308 56.155 54.840 0.011 0.000 0.763 219 L CB -0.564 41.576 42.059 0.136 0.000 0.908 219 L HN 0.157 nan 8.230 nan 0.000 0.437 220 D N -0.449 120.009 120.400 0.098 0.000 2.149 220 D HA -0.159 4.482 4.640 0.002 0.000 0.198 220 D C 2.173 178.534 176.300 0.101 0.000 0.990 220 D CA 1.568 55.651 54.000 0.138 0.000 0.839 220 D CB -0.137 40.731 40.800 0.114 0.000 0.948 220 D HN 0.217 nan 8.370 nan 0.000 0.460 221 T N 0.775 115.324 114.554 -0.008 0.000 2.746 221 T HA -0.075 4.277 4.350 0.002 0.000 0.267 221 T C 2.154 176.831 174.700 -0.038 0.000 1.039 221 T CA 0.607 62.684 62.100 -0.038 0.000 1.142 221 T CB -0.217 68.584 68.868 -0.111 0.000 0.866 221 T HN 0.147 nan 8.240 nan 0.000 0.444 222 L N -1.334 119.796 121.223 -0.155 0.000 2.056 222 L HA -0.039 4.302 4.340 0.002 0.000 0.207 222 L C 2.418 179.299 176.870 0.018 0.000 1.078 222 L CA 1.367 56.127 54.840 -0.134 0.000 0.749 222 L CB -0.505 41.378 42.059 -0.294 0.000 0.901 222 L HN 0.358 nan 8.230 nan 0.000 0.433 223 W N 0.187 121.515 121.300 0.045 0.000 2.467 223 W HA -0.102 4.560 4.660 0.003 0.000 0.275 223 W C 2.670 179.226 176.519 0.061 0.000 1.239 223 W CA 1.118 58.511 57.345 0.080 0.000 1.266 223 W CB -0.383 29.116 29.460 0.065 0.000 1.112 223 W HN -0.003 nan 8.180 nan 0.000 0.576 224 T N -0.653 114.057 114.554 0.260 0.000 2.708 224 T HA -0.288 4.063 4.350 0.002 0.000 0.266 224 T C 1.181 175.955 174.700 0.124 0.000 1.037 224 T CA 1.736 63.929 62.100 0.155 0.000 1.146 224 T CB -0.697 68.241 68.868 0.116 0.000 0.865 224 T HN 0.351 nan 8.240 nan 0.000 0.435 225 W N 1.641 122.933 121.300 -0.013 0.000 2.358 225 W HA -0.155 4.507 4.660 0.003 0.000 0.303 225 W C 2.319 178.806 176.519 -0.054 0.000 1.208 225 W CA 1.491 58.812 57.345 -0.040 0.000 1.274 225 W CB -0.683 28.740 29.460 -0.061 0.000 1.138 225 W HN 0.095 nan 8.180 nan 0.000 0.515 226 T N -0.038 114.581 114.554 0.108 0.000 2.708 226 T HA -0.262 4.089 4.350 0.002 0.000 0.266 226 T C 1.731 176.292 174.700 -0.231 0.000 1.037 226 T CA 1.845 63.878 62.100 -0.112 0.000 1.146 226 T CB -0.984 67.806 68.868 -0.130 0.000 0.865 226 T HN 0.222 nan 8.240 nan 0.000 0.435 227 c N 1.307 119.862 118.600 -0.075 0.000 2.440 227 c HA -0.043 4.529 4.570 0.002 0.000 0.278 227 c C 2.868 176.813 174.090 -0.242 0.000 1.295 227 c CA 0.411 56.652 56.329 -0.146 0.000 1.738 227 c CB -1.168 41.318 42.510 -0.039 0.000 1.987 227 c HN 0.601 nan 8.230 nan 0.000 0.492 228 Q N 0.469 120.110 119.800 -0.264 0.000 2.226 228 Q HA -0.068 4.273 4.340 0.002 0.000 0.204 228 Q C 1.229 176.990 176.000 -0.399 0.000 0.975 228 Q CA 0.925 56.552 55.803 -0.293 0.000 0.866 228 Q CB -0.080 28.491 28.738 -0.278 0.000 0.915 228 Q HN 0.705 nan 8.270 nan 0.000 0.440 229 N N 0.261 118.611 118.700 -0.583 0.000 2.234 229 N HA 0.016 4.757 4.740 0.002 0.000 0.227 229 N C 0.637 175.884 175.510 -0.438 0.000 1.151 229 N CA 0.068 52.748 53.050 -0.616 0.000 0.865 229 N CB 0.535 38.348 38.487 -1.124 0.000 1.066 229 N HN 0.309 nan 8.380 nan 0.000 0.515 230 K N -0.231 119.960 120.400 -0.348 0.000 2.365 230 K HA 0.114 4.436 4.320 0.002 0.000 0.199 230 K C 1.090 177.561 176.600 -0.215 0.000 1.045 230 K CA 1.013 57.139 56.287 -0.268 0.000 0.962 230 K CB 0.108 32.407 32.500 -0.335 0.000 0.759 230 K HN -0.188 nan 8.250 nan 0.000 0.469 231 S N 0.669 116.243 115.700 -0.209 0.000 2.575 231 S HA 0.002 4.473 4.470 0.002 0.000 0.215 231 S C 0.030 174.519 174.600 -0.186 0.000 0.966 231 S CA -0.420 57.682 58.200 -0.163 0.000 0.911 231 S CB -0.261 62.866 63.200 -0.123 0.000 0.780 231 S HN 0.457 nan 8.310 nan 0.000 0.514 232 N N 1.281 119.842 118.700 -0.231 0.000 2.500 232 N HA 0.281 5.023 4.740 0.002 0.000 0.236 232 N C 0.752 176.072 175.510 -0.316 0.000 1.022 232 N CA -0.161 52.758 53.050 -0.218 0.000 0.935 232 N CB 0.338 38.714 38.487 -0.186 0.000 1.147 232 N HN 0.072 nan 8.380 nan 0.000 0.512 233 I N 2.951 123.305 120.570 -0.359 0.000 2.286 233 I HA -0.219 3.953 4.170 0.002 0.000 0.248 233 I C 2.354 178.199 176.117 -0.454 0.000 1.115 233 I CA 0.908 61.805 61.300 -0.671 0.000 1.392 233 I CB -0.157 37.590 38.000 -0.420 0.000 1.065 233 I HN 0.599 nan 8.210 nan 0.000 0.418 234 A N -0.361 122.371 122.820 -0.147 0.000 2.070 234 A HA -0.127 4.195 4.320 0.002 0.000 0.220 234 A C 2.406 179.996 177.584 0.011 0.000 1.159 234 A CA 2.016 54.053 52.037 -0.001 0.000 0.656 234 A CB -0.352 18.665 19.000 0.029 0.000 0.800 234 A HN 0.409 nan 8.150 nan 0.000 0.453 235 S N -2.074 113.587 115.700 -0.065 0.000 2.545 235 S HA 0.321 4.792 4.470 0.002 0.000 0.232 235 S C 0.177 174.785 174.600 0.013 0.000 1.070 235 S CA 0.368 58.602 58.200 0.058 0.000 0.923 235 S CB 0.595 63.829 63.200 0.057 0.000 0.806 235 S HN 0.180 nan 8.310 nan 0.000 0.506 236 V N 1.336 121.112 119.914 -0.230 0.000 2.733 236 V HA 0.395 4.517 4.120 0.002 0.000 0.306 236 V C -2.024 173.800 176.094 -0.450 0.000 1.084 236 V CA -0.833 61.352 62.300 -0.192 0.000 0.905 236 V CB 1.706 33.431 31.823 -0.164 0.000 1.010 236 V HN 0.479 nan 8.190 nan 0.000 0.424 237 W N 4.706 126.096 121.300 0.149 0.000 2.361 237 W HA 0.697 5.358 4.660 0.002 0.000 0.314 237 W C -0.641 176.032 176.519 0.256 0.000 1.041 237 W CA -0.440 57.008 57.345 0.172 0.000 1.241 237 W CB 1.595 31.139 29.460 0.139 0.000 1.279 237 W HN 0.527 nan 8.180 nan 0.000 0.436 238 F N 3.304 123.397 119.950 0.239 0.000 2.520 238 F HA 0.843 5.371 4.527 0.002 0.000 0.322 238 F C -0.558 175.370 175.800 0.214 0.000 1.103 238 F CA -1.074 57.059 58.000 0.222 0.000 0.926 238 F CB 1.184 40.277 39.000 0.154 0.000 1.154 238 F HN 0.337 nan 8.300 nan 0.000 0.453 239 A N 4.106 126.536 122.820 -0.651 0.000 2.455 239 A HA 0.932 5.253 4.320 0.002 0.000 0.300 239 A C -1.717 175.414 177.584 -0.754 0.000 1.040 239 A CA -0.185 51.547 52.037 -0.509 0.000 0.697 239 A CB 1.173 20.071 19.000 -0.169 0.000 1.265 239 A HN 1.410 nan 8.150 nan 0.000 0.407 240 A N 0.955 123.505 122.820 -0.449 0.000 2.469 240 A HA 0.874 5.196 4.320 0.002 0.000 0.299 240 A C 0.322 177.847 177.584 -0.098 0.000 1.098 240 A CA 0.073 51.963 52.037 -0.246 0.000 0.737 240 A CB 0.990 19.962 19.000 -0.046 0.000 1.312 240 A HN 2.099 nan 8.150 nan 0.000 0.414 241 S N 0.517 116.180 115.700 -0.061 0.000 2.593 241 S HA 0.507 4.978 4.470 0.002 0.000 0.269 241 S C 1.255 175.847 174.600 -0.012 0.000 1.334 241 S CA 0.159 58.336 58.200 -0.039 0.000 1.015 241 S CB 0.390 63.569 63.200 -0.036 0.000 0.912 241 S HN 2.546 nan 8.310 nan 0.000 0.541 242 G N 2.455 111.248 108.800 -0.010 0.000 2.667 242 G HA2 -0.383 3.579 3.960 0.002 0.000 0.379 242 G HA3 -0.383 3.579 3.960 0.002 0.000 0.379 242 G C 0.545 175.456 174.900 0.018 0.000 1.236 242 G CA 0.959 46.060 45.100 0.002 0.000 0.946 242 G HN 0.843 nan 8.290 nan 0.000 0.573 243 N N 2.038 120.751 118.700 0.021 0.000 2.235 243 N HA 0.424 5.166 4.740 0.002 0.000 0.209 243 N C 0.752 176.290 175.510 0.046 0.000 1.122 243 N CA 0.660 53.730 53.050 0.033 0.000 0.845 243 N CB 0.376 38.876 38.487 0.023 0.000 1.004 243 N HN 0.806 nan 8.380 nan 0.000 0.499 244 A N 0.359 123.210 122.820 0.050 0.000 2.462 244 A HA 0.564 4.885 4.320 0.002 0.000 0.243 244 A C 1.027 178.685 177.584 0.123 0.000 1.076 244 A CA -0.085 51.990 52.037 0.064 0.000 0.773 244 A CB 0.161 19.190 19.000 0.048 0.000 1.010 244 A HN 0.199 nan 8.150 nan 0.000 0.493 245 G N -0.669 108.192 108.800 0.102 0.000 2.535 245 G HA2 0.421 4.382 3.960 0.002 0.000 0.303 245 G HA3 0.421 4.382 3.960 0.002 0.000 0.303 245 G C 0.054 175.051 174.900 0.161 0.000 1.237 245 G CA -0.315 44.852 45.100 0.112 0.000 0.986 245 G HN 1.018 nan 8.290 nan 0.000 0.494 246 c N 0.166 118.779 118.600 0.021 0.000 2.644 246 c HA 0.516 5.087 4.570 0.002 0.000 0.417 246 c C 0.718 174.795 174.090 -0.022 0.000 1.304 246 c CA -0.244 56.053 56.329 -0.052 0.000 2.035 246 c CB -0.947 41.294 42.510 -0.448 0.000 2.673 246 c HN 0.539 nan 8.230 nan 0.000 0.602 247 M N 8.333 127.904 119.600 -0.049 0.000 2.325 247 M HA 0.239 4.720 4.480 0.002 0.000 0.305 247 M C -1.492 174.763 176.300 -0.075 0.000 1.047 247 M CA -1.362 53.882 55.300 -0.094 0.000 0.981 247 M CB 1.353 33.852 32.600 -0.169 0.000 1.307 247 M HN 0.583 nan 8.290 nan 0.000 0.418 248 P HA -0.064 nan 4.420 nan 0.000 0.221 248 P C 0.659 178.012 177.300 0.089 0.000 1.150 248 P CA 1.349 64.516 63.100 0.112 0.000 0.800 248 P CB -0.008 31.738 31.700 0.077 0.000 0.787 249 T N -4.893 109.680 114.554 0.032 0.000 3.448 249 T HA 0.315 4.667 4.350 0.002 0.000 0.271 249 T C 1.162 175.868 174.700 0.010 0.000 1.002 249 T CA -0.455 61.668 62.100 0.038 0.000 0.995 249 T CB -0.674 68.213 68.868 0.032 0.000 1.153 249 T HN -0.144 nan 8.240 nan 0.000 0.510 250 M N 0.851 120.436 119.600 -0.024 0.000 2.106 250 M HA -0.229 4.252 4.480 0.002 0.000 0.259 250 M C 2.124 178.421 176.300 -0.004 0.000 1.068 250 M CA 2.201 57.475 55.300 -0.042 0.000 1.100 250 M CB -0.319 32.221 32.600 -0.100 0.000 1.351 250 M HN 0.649 nan 8.290 nan 0.000 0.404 251 H N 0.096 119.149 119.070 -0.028 0.000 2.299 251 H HA -0.165 4.392 4.556 0.003 0.000 0.302 251 H C 2.060 177.387 175.328 -0.002 0.000 1.078 251 H CA 2.586 58.630 56.048 -0.007 0.000 1.323 251 H CB -0.173 29.595 29.762 0.010 0.000 1.381 251 H HN 0.375 nan 8.280 nan 0.000 0.498 252 K N -0.224 120.158 120.400 -0.030 0.000 2.063 252 K HA -0.166 4.155 4.320 0.002 0.000 0.208 252 K C 1.250 177.789 176.600 -0.102 0.000 1.048 252 K CA 2.020 58.268 56.287 -0.065 0.000 0.928 252 K CB 0.014 32.526 32.500 0.020 0.000 0.713 252 K HN 0.377 nan 8.250 nan 0.000 0.442 253 D N -0.840 119.516 120.400 -0.074 0.000 2.234 253 D HA -0.049 4.593 4.640 0.002 0.000 0.205 253 D C 1.254 177.506 176.300 -0.079 0.000 0.962 253 D CA 1.146 55.109 54.000 -0.061 0.000 0.855 253 D CB 0.293 41.068 40.800 -0.041 0.000 0.951 253 D HN 0.279 nan 8.370 nan 0.000 0.500 254 T N -0.431 114.056 114.554 -0.113 0.000 2.999 254 T HA 0.120 4.471 4.350 0.002 0.000 0.247 254 T C 0.687 175.312 174.700 -0.124 0.000 1.012 254 T CA -0.232 61.810 62.100 -0.097 0.000 1.048 254 T CB 0.681 69.505 68.868 -0.072 0.000 1.020 254 T HN -0.049 nan 8.240 nan 0.000 0.478 255 N N 1.976 120.540 118.700 -0.227 0.000 2.404 255 N HA 0.442 5.183 4.740 0.002 0.000 0.297 255 N C -2.916 172.470 175.510 -0.207 0.000 1.163 255 N CA -1.770 51.144 53.050 -0.227 0.000 0.864 255 N CB 1.070 39.346 38.487 -0.352 0.000 1.247 255 N HN 0.037 nan 8.380 nan 0.000 0.510 256 P HA 0.076 nan 4.420 nan 0.000 0.268 256 P C 0.647 177.916 177.300 -0.052 0.000 1.205 256 P CA -0.096 62.965 63.100 -0.065 0.000 0.771 256 P CB 1.250 32.934 31.700 -0.026 0.000 0.858 257 K N 2.376 122.757 120.400 -0.032 0.000 2.103 257 K HA -0.093 4.228 4.320 0.002 0.000 0.207 257 K C 0.457 177.081 176.600 0.040 0.000 1.048 257 K CA 1.256 57.546 56.287 0.005 0.000 0.930 257 K CB -0.145 32.355 32.500 0.001 0.000 0.716 257 K HN 0.581 nan 8.250 nan 0.000 0.444 258 A N 1.128 123.963 122.820 0.025 0.000 2.273 258 A HA 0.409 4.730 4.320 0.002 0.000 0.315 258 A C -0.585 177.020 177.584 0.035 0.000 1.256 258 A CA -0.681 51.376 52.037 0.034 0.000 0.851 258 A CB 1.228 20.239 19.000 0.018 0.000 1.172 258 A HN 0.244 nan 8.150 nan 0.000 0.508 259 S N 3.293 119.027 115.700 0.057 0.000 2.573 259 S HA 0.311 4.782 4.470 0.002 0.000 0.277 259 S C -2.161 172.456 174.600 0.029 0.000 1.346 259 S CA -0.398 57.834 58.200 0.053 0.000 1.034 259 S CB -0.185 63.061 63.200 0.076 0.000 0.879 259 S HN 0.656 nan 8.310 nan 0.000 0.528 260 P HA 0.228 nan 4.420 nan 0.000 0.269 260 P C -0.913 176.392 177.300 0.008 0.000 1.215 260 P CA -0.266 62.842 63.100 0.013 0.000 0.780 260 P CB 0.263 31.970 31.700 0.012 0.000 0.898 261 A N 1.715 124.536 122.820 0.002 0.000 2.340 261 A HA 0.463 4.784 4.320 0.002 0.000 0.268 261 A C 0.989 178.569 177.584 -0.007 0.000 1.100 261 A CA 0.383 52.416 52.037 -0.006 0.000 0.803 261 A CB -0.219 18.777 19.000 -0.007 0.000 1.043 261 A HN 0.655 nan 8.150 nan 0.000 0.488 262 T N -1.422 113.124 114.554 -0.014 0.000 3.041 262 T HA 0.548 4.899 4.350 0.002 0.000 0.276 262 T C 0.671 175.359 174.700 -0.019 0.000 0.948 262 T CA 0.691 62.783 62.100 -0.013 0.000 0.885 262 T CB 0.028 68.888 68.868 -0.013 0.000 1.175 262 T HN 1.776 nan 8.240 nan 0.000 0.529 263 G N 1.915 110.698 108.800 -0.028 0.000 2.500 263 G HA2 0.419 4.380 3.960 0.002 0.000 0.299 263 G HA3 0.419 4.380 3.960 0.002 0.000 0.299 263 G C -1.224 173.654 174.900 -0.037 0.000 1.242 263 G CA -0.124 44.956 45.100 -0.033 0.000 0.859 263 G HN 0.232 nan 8.290 nan 0.000 0.481 264 N N -0.795 117.878 118.700 -0.044 0.000 2.238 264 N HA 0.212 4.953 4.740 0.002 0.000 0.235 264 N C -0.388 175.087 175.510 -0.058 0.000 1.209 264 N CA -0.133 52.892 53.050 -0.042 0.000 0.879 264 N CB 1.019 39.488 38.487 -0.030 0.000 1.136 264 N HN 0.339 nan 8.380 nan 0.000 0.517 265 V N 2.768 122.632 119.914 -0.083 0.000 2.461 265 V HA 0.411 4.532 4.120 0.002 0.000 0.275 265 V C -2.087 173.940 176.094 -0.112 0.000 1.047 265 V CA -1.383 60.849 62.300 -0.114 0.000 0.955 265 V CB 1.355 33.078 31.823 -0.166 0.000 0.988 265 V HN 0.182 nan 8.190 nan 0.000 0.471 266 P HA 0.462 nan 4.420 nan 0.000 0.284 266 P C -1.105 176.124 177.300 -0.119 0.000 1.253 266 P CA -0.311 62.738 63.100 -0.085 0.000 0.800 266 P CB 1.880 33.546 31.700 -0.057 0.000 0.961 267 V N 4.259 124.119 119.914 -0.090 0.000 2.888 267 V HA 0.391 4.513 4.120 0.002 0.000 0.309 267 V C 0.054 176.148 176.094 0.001 0.000 1.114 267 V CA -0.587 61.656 62.300 -0.096 0.000 0.940 267 V CB 2.396 34.121 31.823 -0.162 0.000 1.021 267 V HN 0.403 nan 8.190 nan 0.000 0.426 268 I N 3.470 124.056 120.570 0.026 0.000 2.355 268 I HA 0.624 4.796 4.170 0.002 0.000 0.288 268 I C 0.569 176.760 176.117 0.122 0.000 0.999 268 I CA -0.475 60.887 61.300 0.103 0.000 1.163 268 I CB 1.689 39.739 38.000 0.083 0.000 1.316 268 I HN 0.745 nan 8.210 nan 0.000 0.454 269 A N 6.469 129.399 122.820 0.182 0.000 2.409 269 A HA 0.621 4.943 4.320 0.002 0.000 0.262 269 A C -0.546 177.013 177.584 -0.041 0.000 1.113 269 A CA -0.232 51.828 52.037 0.039 0.000 0.790 269 A CB 0.996 20.157 19.000 0.268 0.000 1.046 269 A HN 0.529 nan 8.150 nan 0.000 0.496 270 V N 2.235 121.931 119.914 -0.364 0.000 2.851 270 V HA 0.807 4.928 4.120 0.002 0.000 0.307 270 V C 0.184 176.070 176.094 -0.346 0.000 1.129 270 V CA 0.561 62.759 62.300 -0.169 0.000 0.932 270 V CB 2.115 33.889 31.823 -0.081 0.000 1.024 270 V HN 1.543 nan 8.190 nan 0.000 0.426 271 G N 3.162 111.894 108.800 -0.113 0.000 3.135 271 G HA2 0.892 4.854 3.960 0.002 0.000 0.278 271 G HA3 0.892 4.854 3.960 0.002 0.000 0.278 271 G C -0.375 174.544 174.900 0.033 0.000 1.302 271 G CA -0.359 44.669 45.100 -0.120 0.000 0.880 271 G HN 1.469 nan 8.290 nan 0.000 0.574 272 G N -1.518 107.357 108.800 0.124 0.000 2.718 272 G HA2 0.493 4.454 3.960 0.002 0.000 0.295 272 G HA3 0.493 4.454 3.960 0.002 0.000 0.295 272 G C -0.150 174.837 174.900 0.145 0.000 1.421 272 G CA -0.632 44.514 45.100 0.078 0.000 0.902 272 G HN 0.549 nan 8.290 nan 0.000 0.501 273 L N 1.492 122.724 121.223 0.015 0.000 2.607 273 L HA 0.293 4.635 4.340 0.002 0.000 0.228 273 L C 1.881 178.696 176.870 -0.093 0.000 1.123 273 L CA 0.579 55.395 54.840 -0.040 0.000 0.890 273 L CB -0.543 41.474 42.059 -0.069 0.000 1.103 273 L HN 1.068 nan 8.230 nan 0.000 0.468 274 G N 0.765 109.525 108.800 -0.067 0.000 2.574 274 G HA2 -0.286 3.676 3.960 0.002 0.000 0.286 274 G HA3 -0.286 3.676 3.960 0.002 0.000 0.286 274 G C -0.213 174.703 174.900 0.026 0.000 1.212 274 G CA -0.103 45.009 45.100 0.021 0.000 0.979 274 G HN 0.005 nan 8.290 nan 0.000 0.557 275 V N 0.386 120.314 119.914 0.023 0.000 2.588 275 V HA 0.698 4.819 4.120 0.002 0.000 0.304 275 V C 1.134 177.180 176.094 -0.080 0.000 1.042 275 V CA 0.997 63.300 62.300 0.006 0.000 0.877 275 V CB 0.749 32.598 31.823 0.044 0.000 0.996 275 V HN 2.825 nan 8.190 nan 0.000 0.425 276 G N 3.447 112.197 108.800 -0.084 0.000 2.184 276 G HA2 -0.186 3.775 3.960 0.002 0.000 0.206 276 G HA3 -0.186 3.775 3.960 0.002 0.000 0.206 276 G C 0.483 175.286 174.900 -0.163 0.000 0.995 276 G CA 0.362 45.412 45.100 -0.082 0.000 0.651 276 G HN 0.574 nan 8.290 nan 0.000 0.511 277 I N -0.309 120.086 120.570 -0.292 0.000 2.685 277 I HA 0.338 4.509 4.170 0.002 0.000 0.251 277 I C 1.066 177.161 176.117 -0.035 0.000 1.102 277 I CA 0.977 62.072 61.300 -0.341 0.000 1.442 277 I CB 0.335 38.037 38.000 -0.496 0.000 1.194 277 I HN 0.083 nan 8.210 nan 0.000 0.448 278 K N 0.977 121.347 120.400 -0.050 0.000 2.513 278 K HA 0.166 4.487 4.320 0.002 0.000 0.251 278 K C -0.765 175.826 176.600 -0.015 0.000 0.939 278 K CA -0.317 55.968 56.287 -0.004 0.000 0.793 278 K CB 1.915 34.415 32.500 0.001 0.000 1.241 278 K HN 0.042 nan 8.250 nan 0.000 0.431 279 D N 1.557 121.959 120.400 0.003 0.000 2.249 279 D HA 0.031 4.672 4.640 0.002 0.000 0.205 279 D C 0.341 176.646 176.300 0.007 0.000 0.962 279 D CA -0.034 53.968 54.000 0.003 0.000 0.860 279 D CB 0.596 41.400 40.800 0.007 0.000 0.955 279 D HN 0.057 nan 8.370 nan 0.000 0.505 280 V N -0.081 119.839 119.914 0.010 0.000 3.167 280 V HA 0.180 4.301 4.120 0.002 0.000 0.293 280 V C -2.060 174.048 176.094 0.024 0.000 1.379 280 V CA -1.080 61.232 62.300 0.019 0.000 1.019 280 V CB 2.345 34.186 31.823 0.029 0.000 1.115 280 V HN 0.010 nan 8.190 nan 0.000 0.442 281 D N 6.389 126.809 120.400 0.033 0.000 2.365 281 D HA 0.432 5.074 4.640 0.002 0.000 0.237 281 D C -1.450 174.878 176.300 0.047 0.000 1.190 281 D CA -2.007 52.019 54.000 0.043 0.000 0.867 281 D CB 1.905 42.737 40.800 0.054 0.000 1.050 281 D HN 0.384 nan 8.370 nan 0.000 0.491 282 P HA -0.095 nan 4.420 nan 0.000 0.230 282 P C 0.699 178.023 177.300 0.041 0.000 1.158 282 P CA 0.565 63.687 63.100 0.037 0.000 0.769 282 P CB 0.350 32.067 31.700 0.029 0.000 0.807 283 K N -0.285 120.143 120.400 0.047 0.000 2.365 283 K HA 0.078 4.399 4.320 0.002 0.000 0.197 283 K C 1.125 177.763 176.600 0.064 0.000 1.042 283 K CA 0.237 56.554 56.287 0.051 0.000 0.987 283 K CB -0.593 31.938 32.500 0.051 0.000 0.779 283 K HN 0.073 nan 8.250 nan 0.000 0.484 284 S N 1.591 117.336 115.700 0.075 0.000 2.548 284 S HA 0.098 4.569 4.470 0.002 0.000 0.277 284 S C 0.789 175.451 174.600 0.102 0.000 1.315 284 S CA -0.229 58.030 58.200 0.099 0.000 1.050 284 S CB 0.525 63.796 63.200 0.118 0.000 0.918 284 S HN 0.421 nan 8.310 nan 0.000 0.497 285 T N 2.969 117.592 114.554 0.114 0.000 3.182 285 T HA 0.263 4.614 4.350 0.002 0.000 0.277 285 T C 0.128 174.906 174.700 0.130 0.000 1.013 285 T CA -0.487 61.670 62.100 0.094 0.000 0.900 285 T CB -0.487 68.419 68.868 0.064 0.000 1.098 285 T HN 0.469 nan 8.240 nan 0.000 0.543 286 F N 3.824 123.776 119.950 0.003 0.000 2.612 286 F HA 0.355 4.883 4.527 0.002 0.000 0.389 286 F C 0.183 175.981 175.800 -0.004 0.000 1.055 286 F CA -0.675 57.322 58.000 -0.005 0.000 1.232 286 F CB 0.295 39.289 39.000 -0.011 0.000 1.044 286 F HN 0.037 nan 8.300 nan 0.000 0.560 287 R N 6.979 127.180 120.500 -0.499 0.000 2.680 287 R HA 0.290 4.632 4.340 0.002 0.000 0.278 287 R C -2.680 173.244 176.300 -0.627 0.000 1.582 287 R CA -1.562 54.236 56.100 -0.504 0.000 1.177 287 R CB 0.757 30.931 30.300 -0.211 0.000 1.232 287 R HN 0.461 nan 8.270 nan 0.000 0.528 288 P HA 0.247 nan 4.420 nan 0.000 0.277 288 P C -0.680 176.467 177.300 -0.254 0.000 1.240 288 P CA -0.508 62.239 63.100 -0.589 0.000 0.798 288 P CB 1.047 32.420 31.700 -0.545 0.000 0.979 289 D N 1.367 121.687 120.400 -0.132 0.000 2.338 289 D HA 0.236 4.877 4.640 0.002 0.000 0.255 289 D C 0.295 176.564 176.300 -0.052 0.000 1.237 289 D CA 0.276 54.231 54.000 -0.074 0.000 0.883 289 D CB 0.040 40.818 40.800 -0.038 0.000 1.087 289 D HN 0.214 nan 8.370 nan 0.000 0.485 295 T N -0.645 113.909 114.554 -0.001 0.000 2.902 295 T HA 0.536 4.887 4.350 0.002 0.000 0.301 295 T C 0.842 175.539 174.700 -0.006 0.000 1.012 295 T CA -0.020 62.076 62.100 -0.006 0.000 1.151 295 T CB 0.408 69.267 68.868 -0.016 0.000 0.946 295 T HN 0.683 nan 8.240 nan 0.000 0.542 296 A N 3.793 126.601 122.820 -0.021 0.000 2.536 296 A HA 0.451 4.773 4.320 0.002 0.000 0.309 296 A C 0.996 178.574 177.584 -0.010 0.000 1.242 296 A CA 0.282 52.299 52.037 -0.032 0.000 1.050 296 A CB -0.801 18.177 19.000 -0.038 0.000 1.137 296 A HN 2.269 nan 8.150 nan 0.000 0.544 297 S N -2.137 113.552 115.700 -0.018 0.000 2.660 297 S HA 0.401 4.873 4.470 0.002 0.000 0.264 297 S C -1.241 173.356 174.600 -0.005 0.000 1.131 297 S CA -0.014 58.201 58.200 0.026 0.000 0.846 297 S CB 0.562 63.796 63.200 0.058 0.000 1.151 297 S HN 1.163 nan 8.310 nan 0.000 0.486 298 D N -0.002 120.428 120.400 0.051 0.000 3.071 298 D HA 0.250 4.891 4.640 0.002 0.000 0.259 298 D C 0.777 177.060 176.300 -0.027 0.000 1.331 298 D CA -0.038 53.974 54.000 0.021 0.000 0.861 298 D CB 0.358 41.189 40.800 0.051 0.000 1.059 298 D HN 0.497 nan 8.370 nan 0.000 0.486 299 T N -0.589 113.826 114.554 -0.232 0.000 2.976 299 T HA -0.008 4.344 4.350 0.002 0.000 0.257 299 T C 0.733 175.299 174.700 -0.223 0.000 1.051 299 T CA 0.407 62.236 62.100 -0.450 0.000 1.141 299 T CB -0.009 68.272 68.868 -0.978 0.000 0.881 299 T HN 0.039 nan 8.240 nan 0.000 0.461 300 K N 1.942 122.250 120.400 -0.154 0.000 2.231 300 K HA 0.226 4.547 4.320 0.002 0.000 0.275 300 K C 1.487 178.055 176.600 -0.054 0.000 1.105 300 K CA -0.456 55.777 56.287 -0.090 0.000 0.931 300 K CB -0.003 32.452 32.500 -0.074 0.000 1.296 300 K HN 0.511 nan 8.250 nan 0.000 0.446 301 c N 1.845 120.419 118.600 -0.044 0.000 2.432 301 c HA 0.079 4.650 4.570 0.002 0.000 0.280 301 c C 1.036 175.117 174.090 -0.015 0.000 1.353 301 c CA -0.417 55.896 56.329 -0.027 0.000 1.766 301 c CB -0.594 41.900 42.510 -0.026 0.000 1.924 301 c HN 0.360 nan 8.230 nan 0.000 0.509 305 G N 1.400 110.218 108.800 0.030 0.000 2.712 305 G HA2 0.263 4.224 3.960 0.002 0.000 0.212 305 G HA3 0.263 4.224 3.960 0.002 0.000 0.212 305 G C 0.596 175.538 174.900 0.069 0.000 1.142 305 G CA 0.252 45.379 45.100 0.045 0.000 0.789 305 G HN 0.493 nan 8.290 nan 0.000 0.535 306 L N 1.127 122.392 121.223 0.070 0.000 2.410 306 L HA 0.212 4.553 4.340 0.002 0.000 0.273 306 L C 0.217 177.152 176.870 0.108 0.000 1.152 306 L CA -0.829 54.077 54.840 0.110 0.000 0.855 306 L CB 0.748 42.865 42.059 0.097 0.000 1.129 306 L HN 0.157 nan 8.230 nan 0.000 0.463 307 H N 2.779 121.876 119.070 0.045 0.000 2.800 307 H HA 0.072 4.630 4.556 0.003 0.000 0.291 307 H C -0.615 174.675 175.328 -0.064 0.000 1.076 307 H CA -0.285 55.741 56.048 -0.037 0.000 1.452 307 H CB 0.529 30.237 29.762 -0.091 0.000 1.461 307 H HN 0.427 nan 8.280 nan 0.000 0.488 308 D N 3.718 123.796 120.400 -0.537 0.000 2.467 308 D HA 0.047 4.688 4.640 0.002 0.000 0.220 308 D C 0.137 176.070 176.300 -0.612 0.000 1.103 308 D CA -0.195 53.618 54.000 -0.312 0.000 0.886 308 D CB 0.020 40.720 40.800 -0.167 0.000 1.025 308 D HN 0.764 nan 8.370 nan 0.000 0.514 309 N N 0.942 119.091 118.700 -0.918 0.000 2.309 309 N HA -0.108 4.634 4.740 0.002 0.000 0.182 309 N C 1.387 176.434 175.510 -0.772 0.000 1.018 309 N CA 1.020 53.367 53.050 -1.173 0.000 0.876 309 N CB 0.350 37.463 38.487 -2.290 0.000 0.972 309 N HN 0.293 nan 8.380 nan 0.000 0.434 310 T N 0.389 114.791 114.554 -0.253 0.000 2.777 310 T HA -0.002 4.350 4.350 0.002 0.000 0.266 310 T C 1.268 175.964 174.700 -0.006 0.000 1.040 310 T CA 0.958 63.068 62.100 0.018 0.000 1.141 310 T CB -0.040 68.945 68.868 0.195 0.000 0.868 310 T HN 0.306 nan 8.240 nan 0.000 0.444 311 N N 0.242 118.903 118.700 -0.064 0.000 2.273 311 N HA 0.294 5.036 4.740 0.002 0.000 0.192 311 N C 0.523 175.982 175.510 -0.084 0.000 1.132 311 N CA 0.231 53.246 53.050 -0.058 0.000 0.887 311 N CB 0.922 39.358 38.487 -0.085 0.000 1.048 311 N HN 0.301 nan 8.380 nan 0.000 0.490 312 A N 0.360 123.090 122.820 -0.151 0.000 2.843 312 A HA 0.228 4.549 4.320 0.002 0.000 0.248 312 A C -0.839 176.641 177.584 -0.174 0.000 0.904 312 A CA -0.287 51.657 52.037 -0.155 0.000 1.091 312 A CB 0.333 19.221 19.000 -0.186 0.000 1.208 312 A HN -0.059 nan 8.150 nan 0.000 0.476 313 D N 0.352 120.689 120.400 -0.106 0.000 2.337 313 D HA 0.109 4.750 4.640 0.002 0.000 0.238 313 D C 0.981 177.327 176.300 0.078 0.000 1.331 313 D CA -0.374 53.613 54.000 -0.022 0.000 0.967 313 D CB 0.846 41.611 40.800 -0.059 0.000 1.382 313 D HN 0.193 nan 8.370 nan 0.000 0.549 314 R N 2.374 122.909 120.500 0.058 0.000 2.103 314 R HA -0.157 4.185 4.340 0.002 0.000 0.242 314 R C 0.387 176.774 176.300 0.145 0.000 1.142 314 R CA 1.519 57.673 56.100 0.090 0.000 0.960 314 R CB 0.037 30.336 30.300 -0.002 0.000 0.858 314 R HN 0.360 nan 8.270 nan 0.000 0.439 315 D N -0.481 119.983 120.400 0.108 0.000 2.144 315 D HA -0.175 4.466 4.640 0.002 0.000 0.199 315 D C 1.664 178.021 176.300 0.095 0.000 0.984 315 D CA 1.132 55.189 54.000 0.094 0.000 0.834 315 D CB -0.569 40.269 40.800 0.064 0.000 0.955 315 D HN 0.337 nan 8.370 nan 0.000 0.465 316 Y N 1.803 122.099 120.300 -0.007 0.000 2.165 316 Y HA -0.241 4.312 4.550 0.004 0.000 0.286 316 Y C 1.755 177.648 175.900 -0.012 0.000 1.155 316 Y CA 1.728 59.802 58.100 -0.042 0.000 1.164 316 Y CB -0.037 38.351 38.460 -0.119 0.000 0.978 316 Y HN -0.126 nan 8.280 nan 0.000 0.513 317 D N -0.560 119.912 120.400 0.120 0.000 2.149 317 D HA -0.185 4.456 4.640 0.002 0.000 0.198 317 D C 2.230 178.474 176.300 -0.093 0.000 0.990 317 D CA 2.232 56.248 54.000 0.026 0.000 0.839 317 D CB -0.439 40.486 40.800 0.207 0.000 0.948 317 D HN 0.593 nan 8.370 nan 0.000 0.460 318 T N -1.042 113.505 114.554 -0.011 0.000 2.962 318 T HA -0.092 4.259 4.350 0.002 0.000 0.270 318 T C 1.869 176.533 174.700 -0.061 0.000 1.088 318 T CA 1.235 63.317 62.100 -0.029 0.000 1.127 318 T CB -0.317 68.586 68.868 0.058 0.000 0.883 318 T HN 0.094 nan 8.240 nan 0.000 0.493 319 V N -2.134 117.708 119.914 -0.120 0.000 3.542 319 V HA 0.471 4.592 4.120 0.002 0.000 0.296 319 V C 0.370 176.344 176.094 -0.200 0.000 1.364 319 V CA -0.523 61.703 62.300 -0.124 0.000 1.118 319 V CB -0.660 31.099 31.823 -0.106 0.000 0.972 319 V HN 0.334 nan 8.190 nan 0.000 0.430 320 N N 1.943 120.466 118.700 -0.295 0.000 2.723 320 N HA 0.298 5.039 4.740 0.002 0.000 0.290 320 N C -2.163 173.225 175.510 -0.204 0.000 1.882 320 N CA -0.760 52.106 53.050 -0.307 0.000 0.851 320 N CB 1.638 39.741 38.487 -0.639 0.000 1.234 320 N HN 0.319 nan 8.380 nan 0.000 0.491 321 P HA -0.188 nan 4.420 nan 0.000 0.219 321 P C 1.220 178.394 177.300 -0.210 0.000 1.146 321 P CA 1.197 64.170 63.100 -0.211 0.000 0.808 321 P CB 0.346 31.921 31.700 -0.209 0.000 0.779 322 E N 0.857 120.965 120.200 -0.153 0.000 2.118 322 E HA -0.241 4.110 4.350 0.002 0.000 0.195 322 E C 1.670 178.160 176.600 -0.184 0.000 0.992 322 E CA 1.127 57.425 56.400 -0.169 0.000 0.804 322 E CB -0.748 28.869 29.700 -0.139 0.000 0.741 322 E HN 0.186 nan 8.360 nan 0.000 0.458 323 E N 1.064 121.185 120.200 -0.131 0.000 2.031 323 E HA -0.117 4.234 4.350 0.002 0.000 0.193 323 E C 2.237 178.770 176.600 -0.112 0.000 0.994 323 E CA 1.724 58.073 56.400 -0.085 0.000 0.800 323 E CB -0.073 29.643 29.700 0.026 0.000 0.752 323 E HN 0.180 nan 8.360 nan 0.000 0.447 324 S N 0.077 115.691 115.700 -0.144 0.000 2.382 324 S HA -0.161 4.311 4.470 0.002 0.000 0.228 324 S C 2.005 176.486 174.600 -0.197 0.000 1.027 324 S CA 0.887 58.983 58.200 -0.174 0.000 0.991 324 S CB -0.289 62.745 63.200 -0.277 0.000 0.823 324 S HN 0.413 nan 8.310 nan 0.000 0.469 325 A N 1.359 124.041 122.820 -0.231 0.000 1.902 325 A HA -0.004 4.317 4.320 0.002 0.000 0.217 325 A C 2.098 179.568 177.584 -0.190 0.000 1.181 325 A CA 1.144 53.046 52.037 -0.224 0.000 0.623 325 A CB -0.660 18.202 19.000 -0.229 0.000 0.818 325 A HN 0.453 nan 8.150 nan 0.000 0.443 326 L N -1.138 119.953 121.223 -0.220 0.000 2.093 326 L HA -0.139 4.203 4.340 0.002 0.000 0.208 326 L C 2.835 179.618 176.870 -0.145 0.000 1.085 326 L CA 1.179 55.881 54.840 -0.230 0.000 0.755 326 L CB -0.399 41.468 42.059 -0.321 0.000 0.904 326 L HN 0.332 nan 8.230 nan 0.000 0.435 327 R N -0.130 120.300 120.500 -0.117 0.000 2.092 327 R HA -0.101 4.240 4.340 0.002 0.000 0.231 327 R C 2.382 178.641 176.300 -0.069 0.000 1.119 327 R CA 1.245 57.301 56.100 -0.073 0.000 0.970 327 R CB -0.442 29.833 30.300 -0.042 0.000 0.864 327 R HN 0.337 nan 8.270 nan 0.000 0.440 328 A N 1.240 124.006 122.820 -0.090 0.000 1.930 328 A HA -0.120 4.202 4.320 0.002 0.000 0.217 328 A C 2.064 179.612 177.584 -0.060 0.000 1.175 328 A CA 0.799 52.787 52.037 -0.081 0.000 0.627 328 A CB -0.323 18.608 19.000 -0.115 0.000 0.815 328 A HN 0.214 nan 8.150 nan 0.000 0.443 329 L N -0.038 121.146 121.223 -0.066 0.000 2.017 329 L HA -0.103 4.239 4.340 0.002 0.000 0.208 329 L C 2.358 179.215 176.870 -0.022 0.000 1.073 329 L CA 1.906 56.725 54.840 -0.035 0.000 0.745 329 L CB -0.622 41.408 42.059 -0.049 0.000 0.894 329 L HN 0.140 nan 8.230 nan 0.000 0.432 330 V N 0.238 120.126 119.914 -0.044 0.000 2.287 330 V HA -0.311 3.811 4.120 0.002 0.000 0.248 330 V C 2.789 178.867 176.094 -0.026 0.000 1.053 330 V CA 1.725 64.001 62.300 -0.040 0.000 1.027 330 V CB -1.325 30.466 31.823 -0.054 0.000 0.646 330 V HN 0.626 nan 8.190 nan 0.000 0.447 331 A N 0.366 123.169 122.820 -0.027 0.000 2.070 331 A HA -0.169 4.153 4.320 0.002 0.000 0.220 331 A C 2.422 179.994 177.584 -0.019 0.000 1.159 331 A CA 1.877 53.899 52.037 -0.024 0.000 0.656 331 A CB -0.573 18.411 19.000 -0.027 0.000 0.800 331 A HN 0.703 nan 8.150 nan 0.000 0.453 332 S N -0.398 115.302 115.700 0.000 0.000 2.561 332 S HA 0.432 4.903 4.470 0.002 0.000 0.225 332 S C 0.917 175.549 174.600 0.053 0.000 0.977 332 S CA 0.377 58.585 58.200 0.012 0.000 0.926 332 S CB -0.589 62.652 63.200 0.069 0.000 0.769 332 S HN 0.858 nan 8.310 nan 0.000 0.533 333 A N 2.189 125.040 122.820 0.052 0.000 2.450 333 A HA 0.461 4.783 4.320 0.002 0.000 0.255 333 A C 1.129 178.715 177.584 0.003 0.000 1.096 333 A CA -0.359 51.705 52.037 0.044 0.000 0.778 333 A CB 0.342 19.328 19.000 -0.023 0.000 1.031 333 A HN 0.664 nan 8.150 nan 0.000 0.494 334 K N 2.056 122.463 120.400 0.011 0.000 2.334 334 K HA 0.248 4.569 4.320 0.002 0.000 0.195 334 K C 0.994 177.589 176.600 -0.009 0.000 1.045 334 K CA 0.938 57.219 56.287 -0.011 0.000 1.004 334 K CB 0.394 32.886 32.500 -0.013 0.000 0.837 334 K HN 0.601 nan 8.250 nan 0.000 0.510 335 G N 0.476 109.265 108.800 -0.018 0.000 2.735 335 G HA2 0.157 4.118 3.960 0.002 0.000 0.204 335 G HA3 0.157 4.118 3.960 0.002 0.000 0.204 335 G C -0.391 174.562 174.900 0.088 0.000 1.218 335 G CA 0.172 45.297 45.100 0.041 0.000 0.612 335 G HN 0.569 nan 8.290 nan 0.000 0.913 336 H N -1.678 117.376 119.070 -0.027 0.000 3.068 336 H HA 0.717 5.274 4.556 0.002 0.000 0.342 336 H C -1.754 173.550 175.328 -0.039 0.000 1.284 336 H CA -1.072 54.948 56.048 -0.047 0.000 1.181 336 H CB 1.239 30.973 29.762 -0.047 0.000 1.898 336 H HN 0.091 nan 8.280 nan 0.000 0.540 337 I N 1.761 122.345 120.570 0.025 0.000 2.499 337 I HA 0.310 4.481 4.170 0.002 0.000 0.288 337 I C -1.095 175.028 176.117 0.009 0.000 1.048 337 I CA -0.608 60.679 61.300 -0.021 0.000 1.062 337 I CB 2.088 40.063 38.000 -0.040 0.000 1.238 337 I HN 0.579 nan 8.210 nan 0.000 0.426 338 E N 6.483 126.691 120.200 0.013 0.000 2.187 338 E HA 0.664 5.015 4.350 0.002 0.000 0.268 338 E C -1.062 175.537 176.600 -0.001 0.000 0.896 338 E CA -0.326 56.069 56.400 -0.009 0.000 0.766 338 E CB 2.505 32.199 29.700 -0.009 0.000 1.142 338 E HN 0.381 nan 8.360 nan 0.000 0.408 339 I N 1.629 122.197 120.570 -0.004 0.000 2.466 339 I HA 0.365 4.536 4.170 0.002 0.000 0.289 339 I C -0.719 175.422 176.117 0.040 0.000 1.026 339 I CA -0.631 60.678 61.300 0.014 0.000 1.078 339 I CB 1.998 39.992 38.000 -0.009 0.000 1.249 339 I HN 0.305 nan 8.210 nan 0.000 0.429 340 S N 6.191 121.924 115.700 0.054 0.000 2.605 340 S HA 0.588 5.060 4.470 0.002 0.000 0.308 340 S C -0.983 173.709 174.600 0.154 0.000 1.113 340 S CA -0.524 57.727 58.200 0.085 0.000 1.049 340 S CB 0.792 63.964 63.200 -0.046 0.000 1.001 340 S HN 0.533 nan 8.310 nan 0.000 0.480 341 Q N 2.386 122.293 119.800 0.177 0.000 2.501 341 Q HA 0.269 4.611 4.340 0.002 0.000 0.288 341 Q C 0.337 176.451 176.000 0.189 0.000 1.051 341 Q CA -0.706 55.201 55.803 0.173 0.000 0.788 341 Q CB 1.496 30.321 28.738 0.144 0.000 1.469 341 Q HN 0.812 nan 8.270 nan 0.000 0.416 342 Q N 0.240 120.156 119.800 0.193 0.000 2.050 342 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 342 Q C -0.559 175.565 176.000 0.206 0.000 0.980 342 Q CA 1.551 57.491 55.803 0.229 0.000 0.840 342 Q CB 0.564 29.469 28.738 0.278 0.000 0.898 342 Q HN 0.487 nan 8.270 nan 0.000 0.424 343 D N -1.646 118.901 120.400 0.246 0.000 2.609 343 D HA 0.159 4.800 4.640 0.002 0.000 0.239 343 D C -0.293 176.169 176.300 0.270 0.000 1.229 343 D CA -0.387 53.724 54.000 0.184 0.000 0.808 343 D CB 1.815 42.594 40.800 -0.035 0.000 1.448 343 D HN 0.025 nan 8.370 nan 0.000 0.433 344 L N 0.808 122.149 121.223 0.197 0.000 2.463 344 L HA 0.158 4.500 4.340 0.002 0.000 0.219 344 L C 0.236 177.284 176.870 0.297 0.000 1.088 344 L CA 0.749 55.723 54.840 0.224 0.000 0.849 344 L CB -0.110 42.036 42.059 0.145 0.000 1.012 344 L HN 0.217 nan 8.230 nan 0.000 0.468 345 N N -0.528 118.289 118.700 0.195 0.000 2.335 345 N HA 0.677 5.418 4.740 0.002 0.000 0.304 345 N C -0.498 174.994 175.510 -0.031 0.000 1.135 345 N CA -0.297 52.840 53.050 0.145 0.000 0.817 345 N CB 1.852 40.405 38.487 0.111 0.000 1.294 345 N HN -0.012 nan 8.380 nan 0.000 0.497 346 A N -0.093 122.701 122.820 -0.042 0.000 2.288 346 A HA 0.704 5.025 4.320 0.002 0.000 0.328 346 A C -0.273 177.213 177.584 -0.163 0.000 1.123 346 A CA -0.503 51.419 52.037 -0.192 0.000 0.861 346 A CB 0.403 19.337 19.000 -0.111 0.000 1.272 346 A HN 0.492 nan 8.150 nan 0.000 0.490 347 T N 0.744 115.174 114.554 -0.206 0.000 2.794 347 T HA 0.372 4.724 4.350 0.002 0.000 0.296 347 T C -0.447 174.156 174.700 -0.161 0.000 0.949 347 T CA 0.189 62.194 62.100 -0.158 0.000 1.101 347 T CB 0.046 68.820 68.868 -0.157 0.000 0.905 347 T HN 0.708 nan 8.240 nan 0.000 0.516 348 c N 7.691 126.222 118.600 -0.114 0.000 2.345 348 c HA 0.717 5.289 4.570 0.002 0.000 0.323 348 c C -2.100 171.946 174.090 -0.073 0.000 1.276 348 c CA -1.926 54.341 56.329 -0.104 0.000 1.543 348 c CB 0.398 42.861 42.510 -0.079 0.000 2.211 348 c HN 0.714 nan 8.230 nan 0.000 0.493 349 P HA 0.394 nan 4.420 nan 0.000 0.277 349 P C -2.361 174.840 177.300 -0.165 0.000 1.271 349 P CA -0.974 62.074 63.100 -0.087 0.000 0.795 349 P CB 0.288 31.973 31.700 -0.026 0.000 1.101 350 P HA 0.133 nan 4.420 nan 0.000 0.255 350 P C 0.176 177.330 177.300 -0.243 0.000 1.248 350 P CA 0.590 63.561 63.100 -0.215 0.000 0.807 350 P CB 0.516 31.965 31.700 -0.417 0.000 1.150 351 L N 2.062 123.066 121.223 -0.365 0.000 2.375 351 L HA 0.450 4.791 4.340 0.002 0.000 0.268 351 L C -2.156 174.587 176.870 -0.211 0.000 1.058 351 L CA -2.277 52.291 54.840 -0.454 0.000 0.803 351 L CB 1.039 42.758 42.059 -0.566 0.000 1.212 351 L HN -0.158 nan 8.230 nan 0.000 0.451 352 P HA 0.156 nan 4.420 nan 0.000 0.272 352 P C 0.322 177.551 177.300 -0.118 0.000 1.230 352 P CA -0.315 62.720 63.100 -0.108 0.000 0.788 352 P CB 0.921 32.568 31.700 -0.088 0.000 0.949 353 R N 0.821 121.255 120.500 -0.111 0.000 2.092 353 R HA -0.060 4.281 4.340 0.002 0.000 0.231 353 R C 0.454 176.820 176.300 0.111 0.000 1.119 353 R CA 1.702 57.799 56.100 -0.006 0.000 0.970 353 R CB -0.308 30.033 30.300 0.068 0.000 0.864 353 R HN 0.671 nan 8.270 nan 0.000 0.440 354 Y N -3.253 117.023 120.300 -0.039 0.000 2.609 354 Y HA 0.342 4.890 4.550 -0.004 0.000 0.336 354 Y C -1.316 174.612 175.900 0.047 0.000 1.129 354 Y CA -1.949 56.159 58.100 0.014 0.000 1.040 354 Y CB 0.759 39.137 38.460 -0.137 0.000 1.310 354 Y HN -0.277 nan 8.280 nan 0.000 0.460 355 D N 2.328 122.921 120.400 0.322 0.000 2.352 355 D HA 0.203 4.844 4.640 0.002 0.000 0.245 355 D C 0.855 177.369 176.300 0.357 0.000 1.224 355 D CA 0.199 54.339 54.000 0.233 0.000 0.879 355 D CB 0.665 41.590 40.800 0.208 0.000 1.057 355 D HN 0.737 nan 8.370 nan 0.000 0.491 356 I N 3.501 124.181 120.570 0.183 0.000 2.179 356 I HA -0.267 3.904 4.170 0.002 0.000 0.242 356 I C 2.460 178.715 176.117 0.230 0.000 1.088 356 I CA 0.808 62.255 61.300 0.244 0.000 1.357 356 I CB -0.082 37.961 38.000 0.071 0.000 1.051 356 I HN 0.306 nan 8.210 nan 0.000 0.409 357 R N 0.244 120.834 120.500 0.149 0.000 2.120 357 R HA -0.171 4.170 4.340 0.002 0.000 0.234 357 R C 2.283 178.654 176.300 0.119 0.000 1.123 357 R CA 1.189 57.358 56.100 0.115 0.000 0.975 357 R CB -0.446 29.905 30.300 0.085 0.000 0.866 357 R HN 0.261 nan 8.270 nan 0.000 0.446 358 L N -0.343 120.966 121.223 0.144 0.000 1.994 358 L HA -0.170 4.172 4.340 0.002 0.000 0.208 358 L C 1.760 178.686 176.870 0.094 0.000 1.071 358 L CA 1.769 56.664 54.840 0.092 0.000 0.745 358 L CB -0.546 41.564 42.059 0.086 0.000 0.892 358 L HN 0.058 nan 8.230 nan 0.000 0.431 359 Y N 0.091 120.431 120.300 0.066 0.000 2.274 359 Y HA -0.221 4.334 4.550 0.008 0.000 0.290 359 Y C 2.421 178.332 175.900 0.018 0.000 1.145 359 Y CA 1.667 59.781 58.100 0.023 0.000 1.203 359 Y CB -0.399 38.054 38.460 -0.012 0.000 0.984 359 Y HN 0.305 nan 8.280 nan 0.000 0.533 360 D N -0.581 119.933 120.400 0.191 0.000 2.144 360 D HA -0.155 4.486 4.640 0.002 0.000 0.199 360 D C 2.247 178.582 176.300 0.058 0.000 0.984 360 D CA 1.321 55.385 54.000 0.107 0.000 0.834 360 D CB -0.393 40.462 40.800 0.093 0.000 0.955 360 D HN 0.336 nan 8.370 nan 0.000 0.465 361 A N 0.461 123.308 122.820 0.044 0.000 1.898 361 A HA -0.097 4.224 4.320 0.002 0.000 0.216 361 A C 2.387 179.964 177.584 -0.012 0.000 1.181 361 A CA 0.814 52.857 52.037 0.010 0.000 0.620 361 A CB -0.697 18.302 19.000 -0.001 0.000 0.819 361 A HN 0.203 nan 8.150 nan 0.000 0.442 362 L N -0.765 120.442 121.223 -0.028 0.000 2.046 362 L HA -0.184 4.157 4.340 0.002 0.000 0.208 362 L C 3.111 179.964 176.870 -0.029 0.000 1.077 362 L CA 1.046 55.853 54.840 -0.055 0.000 0.747 362 L CB -0.578 41.407 42.059 -0.124 0.000 0.896 362 L HN 0.430 nan 8.230 nan 0.000 0.432 363 A N 0.146 122.968 122.820 0.002 0.000 1.883 363 A HA -0.208 4.113 4.320 0.002 0.000 0.217 363 A C 2.544 180.128 177.584 0.000 0.000 1.186 363 A CA 1.856 53.901 52.037 0.012 0.000 0.624 363 A CB -0.793 18.231 19.000 0.040 0.000 0.822 363 A HN 0.404 nan 8.150 nan 0.000 0.444 364 A N -0.552 122.270 122.820 0.002 0.000 1.940 364 A HA -0.162 4.160 4.320 0.002 0.000 0.219 364 A C 2.122 179.696 177.584 -0.017 0.000 1.176 364 A CA 1.860 53.894 52.037 -0.005 0.000 0.631 364 A CB -0.346 18.653 19.000 -0.001 0.000 0.814 364 A HN 0.366 nan 8.150 nan 0.000 0.446 365 K N -0.613 119.773 120.400 -0.023 0.000 2.025 365 K HA -0.019 4.302 4.320 0.002 0.000 0.207 365 K C 2.038 178.612 176.600 -0.043 0.000 1.049 365 K CA 1.541 57.808 56.287 -0.034 0.000 0.933 365 K CB -0.505 31.971 32.500 -0.039 0.000 0.714 365 K HN 0.595 nan 8.250 nan 0.000 0.438 366 M N 0.224 119.798 119.600 -0.044 0.000 2.159 366 M HA -0.107 4.374 4.480 0.002 0.000 0.263 366 M C 2.255 178.528 176.300 -0.045 0.000 1.063 366 M CA 1.452 56.720 55.300 -0.055 0.000 1.110 366 M CB -0.370 32.203 32.600 -0.045 0.000 1.374 366 M HN 0.084 nan 8.290 nan 0.000 0.411 367 A N 0.225 123.028 122.820 -0.029 0.000 2.019 367 A HA 0.021 4.342 4.320 0.002 0.000 0.219 367 A C 2.087 179.654 177.584 -0.027 0.000 1.164 367 A CA 1.741 53.764 52.037 -0.023 0.000 0.644 367 A CB -0.623 18.369 19.000 -0.013 0.000 0.805 367 A HN 0.509 nan 8.150 nan 0.000 0.449 368 A N -1.896 120.905 122.820 -0.032 0.000 2.345 368 A HA 0.451 4.772 4.320 0.002 0.000 0.225 368 A C 1.626 179.184 177.584 -0.043 0.000 1.243 368 A CA 0.988 53.005 52.037 -0.033 0.000 0.875 368 A CB -0.857 18.126 19.000 -0.029 0.000 0.929 368 A HN 1.807 nan 8.150 nan 0.000 0.502 369 G N -1.151 107.614 108.800 -0.058 0.000 2.148 369 G HA2 -0.206 3.756 3.960 0.002 0.000 0.254 369 G HA3 -0.206 3.756 3.960 0.002 0.000 0.254 369 G C 0.169 175.011 174.900 -0.097 0.000 0.981 369 G CA 0.221 45.272 45.100 -0.081 0.000 0.670 369 G HN 0.762 nan 8.290 nan 0.000 0.528 370 V N 1.825 121.689 119.914 -0.082 0.000 2.530 370 V HA 0.377 4.498 4.120 0.002 0.000 0.282 370 V C 0.657 176.683 176.094 -0.113 0.000 1.048 370 V CA -0.665 61.590 62.300 -0.075 0.000 0.997 370 V CB 1.475 33.268 31.823 -0.050 0.000 0.987 370 V HN 0.223 nan 8.190 nan 0.000 0.477 371 K N 3.661 123.985 120.400 -0.126 0.000 2.218 371 K HA 0.519 4.840 4.320 0.002 0.000 0.276 371 K C -0.645 175.913 176.600 -0.071 0.000 1.022 371 K CA -0.298 55.870 56.287 -0.198 0.000 0.946 371 K CB 1.696 34.033 32.500 -0.271 0.000 1.000 371 K HN 0.402 nan 8.250 nan 0.000 0.468 372 V N 3.129 123.005 119.914 -0.064 0.000 2.483 372 V HA 0.375 4.496 4.120 0.002 0.000 0.297 372 V C -0.082 175.995 176.094 -0.030 0.000 1.027 372 V CA -0.918 61.358 62.300 -0.040 0.000 0.855 372 V CB 1.839 33.631 31.823 -0.052 0.000 0.995 372 V HN 0.648 nan 8.190 nan 0.000 0.424 373 R N 4.958 125.418 120.500 -0.066 0.000 2.437 373 R HA 0.762 5.103 4.340 0.002 0.000 0.310 373 R C -1.607 174.655 176.300 -0.063 0.000 0.955 373 R CA -0.576 55.443 56.100 -0.134 0.000 0.851 373 R CB 1.372 31.492 30.300 -0.300 0.000 1.161 373 R HN 0.717 nan 8.270 nan 0.000 0.446 374 I N 4.981 125.544 120.570 -0.011 0.000 2.439 374 I HA 0.289 4.460 4.170 0.002 0.000 0.285 374 I C -0.905 175.287 176.117 0.124 0.000 1.021 374 I CA -0.934 60.389 61.300 0.039 0.000 1.091 374 I CB 2.193 40.204 38.000 0.019 0.000 1.242 374 I HN 0.289 nan 8.210 nan 0.000 0.439 375 V N 7.080 127.089 119.914 0.158 0.000 2.448 375 V HA 0.571 4.693 4.120 0.002 0.000 0.295 375 V C -0.002 176.218 176.094 0.210 0.000 1.025 375 V CA -0.655 61.789 62.300 0.239 0.000 0.859 375 V CB 1.876 33.892 31.823 0.322 0.000 0.988 375 V HN 0.519 nan 8.190 nan 0.000 0.431 376 V N 1.606 121.649 119.914 0.215 0.000 3.158 376 V HA 0.752 4.873 4.120 0.002 0.000 0.315 376 V C 0.151 176.386 176.094 0.234 0.000 1.148 376 V CA -0.802 61.618 62.300 0.199 0.000 1.042 376 V CB 1.992 33.912 31.823 0.162 0.000 1.101 376 V HN 0.700 nan 8.190 nan 0.000 0.448 377 S N 0.755 116.588 115.700 0.222 0.000 2.564 377 S HA 0.137 4.608 4.470 0.002 0.000 0.278 377 S C -0.013 174.719 174.600 0.219 0.000 1.333 377 S CA -0.143 58.208 58.200 0.252 0.000 1.048 377 S CB 0.150 63.503 63.200 0.256 0.000 0.900 377 S HN 1.076 nan 8.310 nan 0.000 0.505 378 D N 4.225 124.763 120.400 0.231 0.000 2.531 378 D HA 0.090 4.732 4.640 0.002 0.000 0.239 378 D C -1.591 174.794 176.300 0.141 0.000 1.144 378 D CA -1.490 52.614 54.000 0.173 0.000 0.869 378 D CB 1.091 41.997 40.800 0.177 0.000 1.160 378 D HN 0.246 nan 8.370 nan 0.000 0.484 379 P HA -0.118 nan 4.420 nan 0.000 0.222 379 P C 0.808 178.154 177.300 0.076 0.000 1.142 379 P CA 1.297 64.447 63.100 0.083 0.000 0.788 379 P CB 0.100 31.837 31.700 0.062 0.000 0.767 380 A N -0.430 122.436 122.820 0.075 0.000 2.125 380 A HA -0.190 4.132 4.320 0.002 0.000 0.219 380 A C 2.012 179.643 177.584 0.079 0.000 1.156 380 A CA 1.303 53.375 52.037 0.059 0.000 0.671 380 A CB -1.121 17.904 19.000 0.042 0.000 0.794 380 A HN 0.192 nan 8.150 nan 0.000 0.459 381 N N -0.458 118.313 118.700 0.119 0.000 2.494 381 N HA -0.052 4.690 4.740 0.002 0.000 0.182 381 N C 1.091 176.682 175.510 0.136 0.000 1.076 381 N CA 0.199 53.344 53.050 0.158 0.000 0.908 381 N CB -0.103 38.523 38.487 0.232 0.000 0.967 381 N HN 0.574 nan 8.380 nan 0.000 0.449 390 Y N 1.334 121.706 120.300 0.121 0.000 2.740 390 Y HA 0.579 5.130 4.550 0.002 0.000 0.356 390 Y C 1.254 177.223 175.900 0.114 0.000 1.101 390 Y CA 0.481 58.670 58.100 0.149 0.000 1.477 390 Y CB 0.598 39.159 38.460 0.170 0.000 1.296 390 Y HN 0.520 nan 8.280 nan 0.000 0.507 391 S N -0.174 115.611 115.700 0.142 0.000 2.543 391 S HA 0.331 4.802 4.470 0.002 0.000 0.274 391 S C -0.422 174.173 174.600 -0.007 0.000 1.149 391 S CA -0.629 57.619 58.200 0.080 0.000 0.866 391 S CB 1.315 64.580 63.200 0.108 0.000 1.111 391 S HN 0.383 nan 8.310 nan 0.000 0.457 392 Q N 2.178 121.945 119.800 -0.056 0.000 2.118 392 Q HA 0.388 4.729 4.340 0.002 0.000 0.219 392 Q C -0.112 175.856 176.000 -0.053 0.000 0.794 392 Q CA -0.015 55.728 55.803 -0.100 0.000 1.035 392 Q CB 0.554 29.154 28.738 -0.231 0.000 1.177 392 Q HN 0.749 nan 8.270 nan 0.000 0.478 393 I N -4.230 116.334 120.570 -0.010 0.000 2.892 393 I HA 0.441 4.613 4.170 0.002 0.000 0.306 393 I C 0.276 176.405 176.117 0.021 0.000 1.078 393 I CA -1.076 60.230 61.300 0.009 0.000 1.032 393 I CB 1.963 39.980 38.000 0.029 0.000 1.229 393 I HN -0.259 nan 8.210 nan 0.000 0.435 394 K N 1.108 121.519 120.400 0.019 0.000 2.262 394 K HA 0.179 4.500 4.320 0.002 0.000 0.200 394 K C 0.517 177.135 176.600 0.029 0.000 1.049 394 K CA 0.692 56.992 56.287 0.022 0.000 0.979 394 K CB 0.277 32.785 32.500 0.014 0.000 0.773 394 K HN 0.725 nan 8.250 nan 0.000 0.474 395 S N -0.813 114.906 115.700 0.033 0.000 2.547 395 S HA 0.235 4.706 4.470 0.002 0.000 0.270 395 S C 0.344 174.971 174.600 0.046 0.000 1.150 395 S CA -0.807 57.416 58.200 0.038 0.000 0.850 395 S CB 0.822 64.040 63.200 0.029 0.000 1.118 395 S HN 0.077 nan 8.310 nan 0.000 0.461 396 L N 2.841 124.097 121.223 0.055 0.000 2.261 396 L HA -0.059 4.282 4.340 0.002 0.000 0.216 396 L C 2.756 179.659 176.870 0.055 0.000 1.114 396 L CA 1.543 56.422 54.840 0.065 0.000 0.777 396 L CB -0.629 41.474 42.059 0.073 0.000 0.910 396 L HN 0.912 nan 8.230 nan 0.000 0.440 397 S N -0.619 115.106 115.700 0.041 0.000 2.440 397 S HA -0.226 4.245 4.470 0.002 0.000 0.238 397 S C 1.602 176.216 174.600 0.022 0.000 1.010 397 S CA 1.224 59.443 58.200 0.031 0.000 0.972 397 S CB -0.339 62.874 63.200 0.022 0.000 0.774 397 S HN 0.544 nan 8.310 nan 0.000 0.501 398 E N 0.655 120.870 120.200 0.025 0.000 2.268 398 E HA 0.057 4.409 4.350 0.002 0.000 0.195 398 E C 1.747 178.353 176.600 0.009 0.000 0.995 398 E CA 1.059 57.464 56.400 0.009 0.000 0.836 398 E CB -0.221 29.489 29.700 0.018 0.000 0.763 398 E HN 0.646 nan 8.360 nan 0.000 0.491 399 I N 0.440 121.047 120.570 0.062 0.000 2.429 399 I HA -0.178 3.993 4.170 0.002 0.000 0.247 399 I C 2.532 178.721 176.117 0.120 0.000 1.099 399 I CA 0.767 62.149 61.300 0.137 0.000 1.422 399 I CB -0.100 37.986 38.000 0.142 0.000 1.112 399 I HN 0.074 nan 8.210 nan 0.000 0.430 400 S N 0.296 116.040 115.700 0.073 0.000 2.383 400 S HA -0.175 4.297 4.470 0.002 0.000 0.227 400 S C 1.611 176.230 174.600 0.031 0.000 1.026 400 S CA 1.185 59.420 58.200 0.058 0.000 0.981 400 S CB -0.490 62.741 63.200 0.051 0.000 0.818 400 S HN 0.310 nan 8.310 nan 0.000 0.472 401 D N 1.925 122.328 120.400 0.005 0.000 2.123 401 D HA -0.057 4.584 4.640 0.002 0.000 0.196 401 D C 2.074 178.337 176.300 -0.062 0.000 0.992 401 D CA 1.807 55.795 54.000 -0.021 0.000 0.833 401 D CB -0.884 39.900 40.800 -0.026 0.000 0.954 401 D HN 0.484 nan 8.370 nan 0.000 0.455 402 T N 0.985 115.459 114.554 -0.133 0.000 2.737 402 T HA -0.049 4.303 4.350 0.002 0.000 0.265 402 T C 2.272 176.887 174.700 -0.143 0.000 1.038 402 T CA 0.485 62.386 62.100 -0.331 0.000 1.144 402 T CB -0.302 68.055 68.868 -0.852 0.000 0.866 402 T HN 0.106 nan 8.240 nan 0.000 0.434 403 L N 0.542 121.813 121.223 0.081 0.000 2.042 403 L HA -0.105 4.236 4.340 0.002 0.000 0.210 403 L C 2.929 179.831 176.870 0.053 0.000 1.076 403 L CA 1.386 56.312 54.840 0.144 0.000 0.749 403 L CB -0.481 41.650 42.059 0.121 0.000 0.893 403 L HN 0.159 nan 8.230 nan 0.000 0.432 404 R N 0.215 120.731 120.500 0.026 0.000 2.081 404 R HA -0.166 4.176 4.340 0.002 0.000 0.235 404 R C 2.087 178.391 176.300 0.007 0.000 1.131 404 R CA 1.713 57.822 56.100 0.015 0.000 0.960 404 R CB -0.131 30.176 30.300 0.011 0.000 0.856 404 R HN 0.403 nan 8.270 nan 0.000 0.436 405 N N 0.425 119.119 118.700 -0.011 0.000 2.166 405 N HA -0.128 4.614 4.740 0.002 0.000 0.186 405 N C 1.667 177.181 175.510 0.006 0.000 1.019 405 N CA 1.017 54.061 53.050 -0.009 0.000 0.856 405 N CB -0.201 38.271 38.487 -0.025 0.000 0.993 405 N HN 0.168 nan 8.380 nan 0.000 0.426 406 R N 0.733 121.239 120.500 0.011 0.000 2.115 406 R HA 0.115 4.457 4.340 0.002 0.000 0.226 406 R C 2.295 178.616 176.300 0.035 0.000 1.100 406 R CA 0.217 56.340 56.100 0.038 0.000 0.980 406 R CB -1.021 29.323 30.300 0.074 0.000 0.875 406 R HN 0.302 nan 8.270 nan 0.000 0.445 407 L N 0.512 121.753 121.223 0.030 0.000 2.083 407 L HA -0.125 4.216 4.340 0.002 0.000 0.209 407 L C 2.447 179.326 176.870 0.015 0.000 1.083 407 L CA 1.316 56.168 54.840 0.021 0.000 0.752 407 L CB -0.539 41.530 42.059 0.017 0.000 0.899 407 L HN 0.141 nan 8.230 nan 0.000 0.433 408 A N 0.125 122.953 122.820 0.014 0.000 1.978 408 A HA -0.249 4.073 4.320 0.002 0.000 0.220 408 A C 1.929 179.520 177.584 0.011 0.000 1.170 408 A CA 2.083 54.126 52.037 0.010 0.000 0.636 408 A CB -0.840 18.165 19.000 0.009 0.000 0.810 408 A HN 0.582 nan 8.150 nan 0.000 0.448 409 N N -0.331 118.378 118.700 0.014 0.000 2.364 409 N HA -0.071 4.670 4.740 0.002 0.000 0.183 409 N C 1.415 176.932 175.510 0.011 0.000 1.022 409 N CA 1.464 54.522 53.050 0.014 0.000 0.883 409 N CB -0.219 38.279 38.487 0.020 0.000 0.965 409 N HN 0.809 nan 8.380 nan 0.000 0.438 410 I N -3.599 116.978 120.570 0.011 0.000 4.154 410 I HA 0.232 4.404 4.170 0.002 0.000 0.334 410 I C 1.006 177.125 176.117 0.004 0.000 1.371 410 I CA -0.000 61.304 61.300 0.007 0.000 1.110 410 I CB 0.494 38.499 38.000 0.009 0.000 1.085 410 I HN -0.092 nan 8.210 nan 0.000 0.398 411 T N -3.274 111.283 114.554 0.004 0.000 3.040 411 T HA 0.508 4.859 4.350 0.002 0.000 0.266 411 T C 1.437 176.139 174.700 0.002 0.000 1.005 411 T CA 0.439 62.541 62.100 0.002 0.000 0.906 411 T CB 0.748 69.617 68.868 0.002 0.000 1.082 411 T HN 0.609 nan 8.240 nan 0.000 0.531 412 G N -0.046 108.756 108.800 0.003 0.000 2.194 412 G HA2 0.280 4.241 3.960 0.002 0.000 0.236 412 G HA3 0.280 4.241 3.960 0.002 0.000 0.236 412 G C 0.518 175.420 174.900 0.004 0.000 0.987 412 G CA -0.289 44.812 45.100 0.003 0.000 0.635 412 G HN 1.655 nan 8.290 nan 0.000 0.520 413 G N -2.123 106.680 108.800 0.005 0.000 2.324 413 G HA2 0.501 4.462 3.960 0.002 0.000 0.293 413 G HA3 0.501 4.462 3.960 0.002 0.000 0.293 413 G C 0.172 175.075 174.900 0.006 0.000 1.297 413 G CA 0.620 45.723 45.100 0.005 0.000 0.853 413 G HN 0.240 nan 8.290 nan 0.000 0.535 414 Q N -0.512 119.291 119.800 0.006 0.000 2.119 414 Q HA -0.120 4.221 4.340 0.002 0.000 0.201 414 Q C 2.445 178.450 176.000 0.007 0.000 0.972 414 Q CA 1.913 57.720 55.803 0.006 0.000 0.847 414 Q CB -0.101 28.640 28.738 0.006 0.000 0.903 414 Q HN 0.731 nan 8.270 nan 0.000 0.433 415 Q N 0.191 119.995 119.800 0.006 0.000 2.046 415 Q HA -0.036 4.305 4.340 0.002 0.000 0.200 415 Q C 0.625 176.629 176.000 0.007 0.000 0.975 415 Q CA 0.864 56.671 55.803 0.007 0.000 0.836 415 Q CB 0.057 28.799 28.738 0.006 0.000 0.896 415 Q HN 0.240 nan 8.270 nan 0.000 0.428 419 K N 0.483 120.890 120.400 0.012 0.000 2.057 419 K HA -0.099 4.223 4.320 0.002 0.000 0.207 419 K C 1.826 178.437 176.600 0.018 0.000 1.049 419 K CA 2.199 58.496 56.287 0.016 0.000 0.931 419 K CB -0.256 32.254 32.500 0.016 0.000 0.714 419 K HN 0.431 nan 8.250 nan 0.000 0.440 420 T N 0.835 115.397 114.554 0.014 0.000 2.684 420 T HA -0.165 4.186 4.350 0.002 0.000 0.267 420 T C 1.873 176.578 174.700 0.010 0.000 1.036 420 T CA 1.450 63.557 62.100 0.013 0.000 1.148 420 T CB -0.390 68.483 68.868 0.009 0.000 0.863 420 T HN 0.440 nan 8.240 nan 0.000 0.436 421 A N 1.270 124.092 122.820 0.003 0.000 1.883 421 A HA -0.090 4.231 4.320 0.002 0.000 0.217 421 A C 2.331 179.911 177.584 -0.006 0.000 1.186 421 A CA 1.950 53.983 52.037 -0.007 0.000 0.624 421 A CB -0.744 18.251 19.000 -0.008 0.000 0.822 421 A HN 0.520 nan 8.150 nan 0.000 0.444 422 M N -0.864 118.741 119.600 0.008 0.000 2.067 422 M HA -0.182 4.299 4.480 0.002 0.000 0.260 422 M C 2.144 178.467 176.300 0.037 0.000 1.069 422 M CA 2.089 57.400 55.300 0.019 0.000 1.117 422 M CB -0.335 32.281 32.600 0.027 0.000 1.334 422 M HN 0.471 nan 8.290 nan 0.000 0.407 423 c N 0.150 118.777 118.600 0.044 0.000 2.432 423 c HA -0.034 4.537 4.570 0.002 0.000 0.280 423 c C 2.638 176.783 174.090 0.091 0.000 1.353 423 c CA 1.148 57.518 56.329 0.068 0.000 1.766 423 c CB -1.087 41.456 42.510 0.055 0.000 1.924 423 c HN 0.602 nan 8.230 nan 0.000 0.509 424 S N 0.695 116.424 115.700 0.049 0.000 2.527 424 S HA 0.012 4.483 4.470 0.002 0.000 0.222 424 S C 1.192 175.751 174.600 -0.068 0.000 0.985 424 S CA 0.687 58.906 58.200 0.031 0.000 0.921 424 S CB -0.181 63.014 63.200 -0.007 0.000 0.772 424 S HN 0.688 nan 8.310 nan 0.000 0.529 425 N N 0.188 118.837 118.700 -0.085 0.000 2.082 425 N HA 0.221 4.962 4.740 0.002 0.000 0.228 425 N C -0.929 174.502 175.510 -0.132 0.000 1.341 425 N CA -0.033 52.849 53.050 -0.279 0.000 0.873 425 N CB 1.007 39.378 38.487 -0.193 0.000 1.137 425 N HN 0.228 nan 8.380 nan 0.000 0.505 426 L N 1.556 122.845 121.223 0.109 0.000 2.346 426 L HA 0.432 4.774 4.340 0.002 0.000 0.274 426 L C -0.835 176.186 176.870 0.252 0.000 1.007 426 L CA -0.275 54.651 54.840 0.144 0.000 0.818 426 L CB 1.772 43.880 42.059 0.081 0.000 1.284 426 L HN -0.098 nan 8.230 nan 0.000 0.424 427 Q N 4.399 124.277 119.800 0.131 0.000 2.333 427 Q HA 0.623 4.964 4.340 0.002 0.000 0.268 427 Q C -1.688 174.363 176.000 0.086 0.000 1.007 427 Q CA -0.657 55.171 55.803 0.041 0.000 0.810 427 Q CB 2.554 31.073 28.738 -0.366 0.000 1.264 427 Q HN 0.539 nan 8.270 nan 0.000 0.452 428 L N 2.415 123.754 121.223 0.194 0.000 2.439 428 L HA 0.889 5.231 4.340 0.002 0.000 0.270 428 L C -1.792 175.215 176.870 0.228 0.000 0.972 428 L CA -0.152 54.795 54.840 0.179 0.000 0.836 428 L CB 1.747 43.878 42.059 0.120 0.000 1.255 428 L HN 0.714 nan 8.230 nan 0.000 0.404 429 A N 2.030 124.999 122.820 0.248 0.000 2.610 429 A HA 0.823 5.144 4.320 0.002 0.000 0.291 429 A C -0.675 177.025 177.584 0.193 0.000 1.086 429 A CA -0.049 52.113 52.037 0.209 0.000 0.677 429 A CB 1.405 20.545 19.000 0.234 0.000 1.278 429 A HN 0.770 nan 8.150 nan 0.000 0.414 430 T N -1.557 113.084 114.554 0.146 0.000 2.928 430 T HA 0.619 4.971 4.350 0.002 0.000 0.284 430 T C -0.255 174.558 174.700 0.190 0.000 1.008 430 T CA -0.396 61.811 62.100 0.178 0.000 1.057 430 T CB 0.813 69.767 68.868 0.144 0.000 1.018 430 T HN 1.117 nan 8.240 nan 0.000 0.493 431 F N 2.222 122.222 119.950 0.082 0.000 2.456 431 F HA 0.544 5.072 4.527 0.001 0.000 0.358 431 F C 0.412 176.122 175.800 -0.150 0.000 1.095 431 F CA -0.701 57.319 58.000 0.033 0.000 1.216 431 F CB 0.434 39.497 39.000 0.105 0.000 1.125 431 F HN 0.616 nan 8.300 nan 0.000 0.549 432 R N 2.670 122.493 120.500 -1.128 0.000 2.795 432 R HA 0.399 4.741 4.340 0.002 0.000 0.275 432 R C -0.074 175.139 176.300 -1.811 0.000 0.981 432 R CA -0.274 54.736 56.100 -1.816 0.000 0.917 432 R CB 1.859 31.608 30.300 -0.918 0.000 1.202 432 R HN 0.641 nan 8.270 nan 0.000 0.469 433 S N -1.437 113.118 115.700 -1.910 0.000 2.603 433 S HA 0.131 4.603 4.470 0.002 0.000 0.232 433 S C 0.314 174.405 174.600 -0.848 0.000 1.016 433 S CA -0.150 57.551 58.200 -0.831 0.000 0.976 433 S CB 0.265 63.000 63.200 -0.776 0.000 0.921 433 S HN 0.595 nan 8.310 nan 0.000 0.516 434 S N 0.194 115.313 115.700 -0.969 0.000 2.705 434 S HA 0.645 5.116 4.470 0.002 0.000 0.280 434 S C -2.919 171.388 174.600 -0.489 0.000 1.174 434 S CA -1.139 56.485 58.200 -0.959 0.000 0.823 434 S CB 0.824 63.773 63.200 -0.417 0.000 1.162 434 S HN -0.064 nan 8.310 nan 0.000 0.487 435 P HA 0.054 nan 4.420 nan 0.000 0.222 435 P C 0.060 177.349 177.300 -0.019 0.000 1.147 435 P CA 0.720 63.826 63.100 0.010 0.000 0.790 435 P CB -0.183 31.544 31.700 0.046 0.000 0.780 436 N N -0.015 118.668 118.700 -0.029 0.000 2.518 436 N HA 0.058 4.799 4.740 0.002 0.000 0.266 436 N C 1.572 177.104 175.510 0.036 0.000 1.196 436 N CA 0.436 53.481 53.050 -0.008 0.000 0.947 436 N CB 0.640 39.114 38.487 -0.022 0.000 1.098 436 N HN -0.097 nan 8.380 nan 0.000 0.450 437 G N 2.288 111.092 108.800 0.007 0.000 2.471 437 G HA2 -0.089 3.872 3.960 0.002 0.000 0.219 437 G HA3 -0.089 3.872 3.960 0.002 0.000 0.219 437 G C 0.363 175.265 174.900 0.003 0.000 1.125 437 G CA 0.900 46.017 45.100 0.028 0.000 0.775 437 G HN 0.542 nan 8.290 nan 0.000 0.548 438 K N -1.941 118.346 120.400 -0.188 0.000 2.469 438 K HA 0.325 4.647 4.320 0.002 0.000 0.268 438 K C -1.129 175.038 176.600 -0.721 0.000 1.027 438 K CA -1.176 54.796 56.287 -0.525 0.000 0.893 438 K CB 1.406 33.764 32.500 -0.238 0.000 1.460 438 K HN 0.133 nan 8.250 nan 0.000 0.449 439 W N 0.166 121.016 121.300 -0.750 0.000 2.089 439 W HA 0.031 4.692 4.660 0.002 0.000 0.355 439 W C 1.484 177.887 176.519 -0.192 0.000 1.305 439 W CA 0.113 57.210 57.345 -0.414 0.000 1.281 439 W CB 0.282 29.594 29.460 -0.246 0.000 1.183 439 W HN 0.805 nan 8.180 nan 0.000 0.604 440 A N 1.094 124.037 122.820 0.205 0.000 2.019 440 A HA -0.237 4.085 4.320 0.002 0.000 0.219 440 A C 1.607 179.242 177.584 0.084 0.000 1.164 440 A CA 1.864 53.962 52.037 0.101 0.000 0.644 440 A CB -0.806 18.253 19.000 0.097 0.000 0.805 440 A HN 0.717 nan 8.150 nan 0.000 0.449 441 D N -1.988 118.488 120.400 0.126 0.000 2.363 441 D HA 0.236 4.877 4.640 0.002 0.000 0.226 441 D C 1.187 177.543 176.300 0.093 0.000 1.020 441 D CA 1.036 55.106 54.000 0.116 0.000 0.892 441 D CB -0.566 40.326 40.800 0.153 0.000 0.900 441 D HN 0.752 nan 8.370 nan 0.000 0.531 442 G N -0.530 108.291 108.800 0.035 0.000 2.195 442 G HA2 -0.247 3.715 3.960 0.002 0.000 0.246 442 G HA3 -0.247 3.715 3.960 0.002 0.000 0.246 442 G C 0.131 174.925 174.900 -0.176 0.000 0.984 442 G CA 0.043 45.092 45.100 -0.085 0.000 0.633 442 G HN 0.563 nan 8.290 nan 0.000 0.525 443 H N 1.646 120.645 119.070 -0.119 0.000 2.511 443 H HA 0.332 4.889 4.556 0.002 0.000 0.346 443 H C -2.189 173.098 175.328 -0.068 0.000 1.128 443 H CA -1.114 54.826 56.048 -0.180 0.000 1.342 443 H CB 1.349 30.783 29.762 -0.547 0.000 1.470 443 H HN 0.151 nan 8.280 nan 0.000 0.546 444 P HA -0.017 nan 4.420 nan 0.000 0.269 444 P C -0.584 176.765 177.300 0.082 0.000 1.215 444 P CA 0.104 63.203 63.100 -0.001 0.000 0.780 444 P CB 0.286 32.029 31.700 0.071 0.000 0.898 445 Y N 0.249 120.560 120.300 0.018 0.000 2.442 445 Y HA 0.350 4.901 4.550 0.002 0.000 0.330 445 Y C 1.105 177.149 175.900 0.240 0.000 1.129 445 Y CA -0.124 58.020 58.100 0.073 0.000 1.365 445 Y CB 0.081 38.444 38.460 -0.161 0.000 1.233 445 Y HN 0.299 nan 8.280 nan 0.000 0.529 446 A N 4.466 127.526 122.820 0.400 0.000 2.304 446 A HA 0.605 4.927 4.320 0.002 0.000 0.323 446 A C -0.680 176.967 177.584 0.104 0.000 1.195 446 A CA -0.798 51.339 52.037 0.167 0.000 0.826 446 A CB 0.785 19.667 19.000 -0.196 0.000 1.184 446 A HN 0.791 nan 8.150 nan 0.000 0.496 447 Q N 1.044 120.899 119.800 0.092 0.000 2.387 447 Q HA 0.572 4.913 4.340 0.002 0.000 0.273 447 Q C -0.719 175.329 176.000 0.080 0.000 1.089 447 Q CA -0.743 54.988 55.803 -0.121 0.000 0.824 447 Q CB 1.652 30.122 28.738 -0.446 0.000 1.367 447 Q HN 0.813 nan 8.270 nan 0.000 0.443 448 H N 0.466 119.427 119.070 -0.182 0.000 3.480 448 H HA 0.169 4.726 4.556 0.002 0.000 0.257 448 H C -0.727 174.615 175.328 0.023 0.000 1.196 448 H CA -0.235 55.847 56.048 0.058 0.000 1.100 448 H CB 0.570 30.439 29.762 0.178 0.000 1.683 448 H HN 0.890 nan 8.280 nan 0.000 0.702 449 H N 1.363 120.496 119.070 0.106 0.000 2.929 449 H HA 0.056 4.613 4.556 0.002 0.000 0.358 449 H C -0.013 175.345 175.328 0.051 0.000 1.111 449 H CA 0.623 56.718 56.048 0.078 0.000 1.409 449 H CB 0.723 30.519 29.762 0.057 0.000 1.373 449 H HN 0.042 nan 8.280 nan 0.000 0.610 450 K N 2.038 122.572 120.400 0.224 0.000 2.679 450 K HA 0.294 4.615 4.320 0.002 0.000 0.188 450 K C -1.520 175.264 176.600 0.307 0.000 1.055 450 K CA -0.330 56.083 56.287 0.210 0.000 1.006 450 K CB 0.819 33.442 32.500 0.205 0.000 1.317 450 K HN 0.233 nan 8.250 nan 0.000 0.584 451 L N 1.134 122.500 121.223 0.239 0.000 2.362 451 L HA 0.649 4.990 4.340 0.002 0.000 0.275 451 L C -1.408 175.565 176.870 0.172 0.000 0.998 451 L CA -0.843 54.130 54.840 0.221 0.000 0.820 451 L CB 1.911 44.033 42.059 0.104 0.000 1.270 451 L HN 0.180 nan 8.230 nan 0.000 0.415 452 V N 3.568 123.612 119.914 0.217 0.000 2.577 452 V HA 0.702 4.824 4.120 0.002 0.000 0.303 452 V C -0.481 175.709 176.094 0.160 0.000 1.042 452 V CA -0.461 61.916 62.300 0.127 0.000 0.872 452 V CB 1.771 33.635 31.823 0.068 0.000 0.998 452 V HN 0.828 nan 8.190 nan 0.000 0.423 453 S N 3.202 118.961 115.700 0.098 0.000 2.526 453 S HA 0.877 5.348 4.470 0.002 0.000 0.293 453 S C -0.912 173.689 174.600 0.001 0.000 1.092 453 S CA -0.487 57.777 58.200 0.106 0.000 0.980 453 S CB 1.761 65.012 63.200 0.085 0.000 1.048 453 S HN 1.232 nan 8.310 nan 0.000 0.483 454 V N 1.208 121.076 119.914 -0.077 0.000 2.656 454 V HA 0.665 4.787 4.120 0.002 0.000 0.307 454 V C -0.513 175.373 176.094 -0.346 0.000 1.051 454 V CA -0.691 61.480 62.300 -0.215 0.000 0.893 454 V CB 1.505 33.221 31.823 -0.178 0.000 0.999 454 V HN 0.858 nan 8.190 nan 0.000 0.426 455 D N 1.944 121.972 120.400 -0.619 0.000 2.983 455 D HA -0.200 4.442 4.640 0.002 0.000 0.225 455 D C 0.826 177.002 176.300 -0.206 0.000 1.174 455 D CA 1.481 55.148 54.000 -0.555 0.000 0.831 455 D CB -1.527 39.165 40.800 -0.179 0.000 1.104 455 D HN 1.316 nan 8.370 nan 0.000 0.421 456 S N -1.943 113.716 115.700 -0.070 0.000 3.549 456 S HA -0.270 4.201 4.470 0.002 0.000 0.366 456 S C 1.132 175.759 174.600 0.045 0.000 1.012 456 S CA 1.279 59.532 58.200 0.090 0.000 1.141 456 S CB -1.037 62.269 63.200 0.176 0.000 0.910 456 S HN 0.683 nan 8.310 nan 0.000 0.471 457 S N -1.244 114.443 115.700 -0.021 0.000 3.624 457 S HA 0.315 4.786 4.470 0.002 0.000 0.244 457 S C 0.214 174.776 174.600 -0.064 0.000 1.115 457 S CA 0.762 58.929 58.200 -0.056 0.000 0.820 457 S CB 1.012 64.113 63.200 -0.166 0.000 0.964 457 S HN 0.432 nan 8.310 nan 0.000 0.508 458 T N 2.800 117.242 114.554 -0.187 0.000 2.881 458 T HA 0.693 5.044 4.350 0.002 0.000 0.290 458 T C -1.445 173.227 174.700 -0.046 0.000 1.000 458 T CA -0.453 61.508 62.100 -0.231 0.000 0.978 458 T CB 1.286 69.913 68.868 -0.402 0.000 0.997 458 T HN 0.441 nan 8.240 nan 0.000 0.443 459 F N 0.599 120.514 119.950 -0.059 0.000 2.613 459 F HA 0.761 5.289 4.527 0.002 0.000 0.310 459 F C -1.541 174.299 175.800 0.067 0.000 1.085 459 F CA -1.764 56.244 58.000 0.012 0.000 0.945 459 F CB 1.201 40.225 39.000 0.039 0.000 1.298 459 F HN 0.548 nan 8.300 nan 0.000 0.455 460 Y N 3.335 123.729 120.300 0.156 0.000 2.331 460 Y HA 0.786 5.338 4.550 0.003 0.000 0.338 460 Y C -1.329 174.696 175.900 0.208 0.000 0.992 460 Y CA -1.146 57.007 58.100 0.089 0.000 1.121 460 Y CB 1.147 39.612 38.460 0.008 0.000 1.184 460 Y HN 0.674 nan 8.280 nan 0.000 0.469 461 I N 6.303 126.653 120.570 -0.366 0.000 2.498 461 I HA 0.743 4.914 4.170 0.002 0.000 0.290 461 I C 0.071 175.761 176.117 -0.711 0.000 1.032 461 I CA -0.468 60.666 61.300 -0.277 0.000 1.073 461 I CB 1.938 40.010 38.000 0.121 0.000 1.251 461 I HN 0.854 nan 8.210 nan 0.000 0.426 462 G N 2.476 110.987 108.800 -0.481 0.000 2.435 462 G HA2 0.205 4.166 3.960 0.002 0.000 0.296 462 G HA3 0.205 4.166 3.960 0.002 0.000 0.296 462 G C -0.094 174.834 174.900 0.047 0.000 1.240 462 G CA 0.265 45.175 45.100 -0.317 0.000 0.872 462 G HN 0.507 nan 8.290 nan 0.000 0.480 463 S N -1.256 114.514 115.700 0.118 0.000 2.524 463 S HA 0.242 4.714 4.470 0.002 0.000 0.215 463 S C 0.751 175.492 174.600 0.234 0.000 0.986 463 S CA 0.545 58.833 58.200 0.147 0.000 0.911 463 S CB 0.240 63.483 63.200 0.072 0.000 0.805 463 S HN 0.476 nan 8.310 nan 0.000 0.501 464 K N 4.005 124.539 120.400 0.223 0.000 2.310 464 K HA 0.255 4.577 4.320 0.002 0.000 0.290 464 K C -0.534 176.013 176.600 -0.087 0.000 1.077 464 K CA -0.334 55.974 56.287 0.035 0.000 0.922 464 K CB -0.236 32.227 32.500 -0.061 0.000 1.057 464 K HN 0.208 nan 8.250 nan 0.000 0.479 465 N N 4.413 122.967 118.700 -0.243 0.000 2.453 465 N HA 0.012 4.753 4.740 0.002 0.000 0.253 465 N C 0.719 176.015 175.510 -0.356 0.000 1.252 465 N CA 0.018 52.823 53.050 -0.407 0.000 0.917 465 N CB 0.719 38.577 38.487 -1.048 0.000 1.117 465 N HN 0.538 nan 8.380 nan 0.000 0.442 466 L N 0.851 121.946 121.223 -0.214 0.000 2.418 466 L HA -0.019 4.322 4.340 0.002 0.000 0.218 466 L C 0.537 177.399 176.870 -0.013 0.000 1.125 466 L CA 0.223 54.999 54.840 -0.106 0.000 0.835 466 L CB -0.362 41.669 42.059 -0.048 0.000 0.953 466 L HN 0.573 nan 8.230 nan 0.000 0.454 467 Y N -0.662 119.637 120.300 -0.002 0.000 2.379 467 Y HA 0.386 4.938 4.550 0.003 0.000 0.337 467 Y C -2.393 173.475 175.900 -0.054 0.000 1.238 467 Y CA -4.046 54.056 58.100 0.003 0.000 1.405 467 Y CB -1.180 37.274 38.460 -0.012 0.000 1.310 467 Y HN -0.179 nan 8.280 nan 0.000 0.569 468 P HA 0.122 nan 4.420 nan 0.000 0.264 468 P C -1.030 176.143 177.300 -0.211 0.000 1.193 468 P CA 0.547 63.623 63.100 -0.040 0.000 0.763 468 P CB 0.667 32.324 31.700 -0.071 0.000 0.810 469 S N 1.619 117.122 115.700 -0.330 0.000 2.542 469 S HA 0.451 4.923 4.470 0.002 0.000 0.276 469 S C -1.393 173.124 174.600 -0.140 0.000 1.148 469 S CA -0.809 57.138 58.200 -0.422 0.000 0.886 469 S CB 0.811 63.782 63.200 -0.381 0.000 1.109 469 S HN 0.313 nan 8.310 nan 0.000 0.458 470 W N 2.414 123.645 121.300 -0.115 0.000 1.903 470 W HA 0.471 5.131 4.660 0.001 0.000 0.349 470 W C -0.615 175.850 176.519 -0.090 0.000 0.814 470 W CA -1.062 56.276 57.345 -0.010 0.000 2.728 470 W CB -0.623 28.811 29.460 -0.043 0.000 1.621 470 W HN 0.480 nan 8.180 nan 0.000 0.644 471 L N 0.589 121.816 121.223 0.008 0.000 2.400 471 L HA 0.449 4.790 4.340 0.002 0.000 0.264 471 L C 0.445 177.323 176.870 0.014 0.000 1.061 471 L CA -1.271 53.503 54.840 -0.110 0.000 0.799 471 L CB 0.564 42.496 42.059 -0.211 0.000 1.240 471 L HN -0.297 nan 8.230 nan 0.000 0.461 472 Q N 1.169 120.992 119.800 0.038 0.000 2.296 472 Q HA 0.267 4.608 4.340 0.002 0.000 0.263 472 Q C -1.198 174.934 176.000 0.219 0.000 1.026 472 Q CA 0.378 56.263 55.803 0.136 0.000 0.912 472 Q CB 0.647 29.453 28.738 0.114 0.000 1.198 472 Q HN 0.284 nan 8.270 nan 0.000 0.407 473 D N 0.978 121.504 120.400 0.210 0.000 2.531 473 D HA 0.606 5.247 4.640 0.002 0.000 0.244 473 D C -1.350 174.983 176.300 0.055 0.000 1.090 473 D CA -0.420 53.686 54.000 0.176 0.000 0.989 473 D CB 1.903 42.789 40.800 0.143 0.000 1.433 473 D HN 0.323 nan 8.370 nan 0.000 0.492 474 F N -0.509 119.334 119.950 -0.178 0.000 2.678 474 F HA 0.559 5.087 4.527 0.002 0.000 0.308 474 F C -0.787 174.869 175.800 -0.241 0.000 1.118 474 F CA -0.043 57.718 58.000 -0.397 0.000 0.959 474 F CB 1.925 40.508 39.000 -0.694 0.000 1.305 474 F HN 0.438 nan 8.300 nan 0.000 0.443 475 G N 1.934 110.043 108.800 -1.151 0.000 2.495 475 G HA2 0.451 4.412 3.960 0.002 0.000 0.294 475 G HA3 0.451 4.412 3.960 0.002 0.000 0.294 475 G C -2.592 171.611 174.900 -1.161 0.000 1.397 475 G CA -0.727 43.788 45.100 -0.975 0.000 0.790 475 G HN 0.631 nan 8.290 nan 0.000 0.486 476 Y N -0.580 119.342 120.300 -0.630 0.000 2.409 476 Y HA 0.638 5.189 4.550 0.003 0.000 0.343 476 Y C 0.309 176.011 175.900 -0.330 0.000 0.973 476 Y CA -0.835 57.028 58.100 -0.395 0.000 1.064 476 Y CB 2.488 40.794 38.460 -0.257 0.000 1.207 476 Y HN 0.268 nan 8.280 nan 0.000 0.452 477 I N 4.290 124.843 120.570 -0.029 0.000 2.330 477 I HA 0.363 4.535 4.170 0.002 0.000 0.289 477 I C -0.998 174.971 176.117 -0.246 0.000 1.001 477 I CA -0.827 60.412 61.300 -0.102 0.000 1.193 477 I CB 1.106 39.097 38.000 -0.016 0.000 1.345 477 I HN 0.242 nan 8.210 nan 0.000 0.461 478 V N 5.749 125.334 119.914 -0.548 0.000 2.417 478 V HA 0.277 4.398 4.120 0.002 0.000 0.291 478 V C -0.048 175.680 176.094 -0.609 0.000 1.024 478 V CA -0.632 61.273 62.300 -0.658 0.000 0.861 478 V CB 1.770 32.982 31.823 -1.018 0.000 0.985 478 V HN 0.713 nan 8.190 nan 0.000 0.436 479 E N 3.178 123.183 120.200 -0.325 0.000 2.063 479 E HA 0.538 4.890 4.350 0.002 0.000 0.265 479 E C -0.626 175.892 176.600 -0.138 0.000 0.919 479 E CA -0.094 56.189 56.400 -0.196 0.000 0.756 479 E CB 0.949 30.601 29.700 -0.080 0.000 1.120 479 E HN 0.656 nan 8.360 nan 0.000 0.414 480 S N 5.126 120.772 115.700 -0.091 0.000 2.382 480 S HA 0.275 4.746 4.470 0.002 0.000 0.228 480 S C -2.346 172.292 174.600 0.064 0.000 0.996 480 S CA -1.128 57.058 58.200 -0.024 0.000 1.094 480 S CB 0.903 64.065 63.200 -0.064 0.000 1.209 480 S HN 0.356 nan 8.310 nan 0.000 0.420 481 P HA -0.170 nan 4.420 nan 0.000 0.217 481 P C 1.372 178.726 177.300 0.089 0.000 1.151 481 P CA 1.084 64.228 63.100 0.073 0.000 0.849 481 P CB 0.208 31.940 31.700 0.053 0.000 0.787 482 E N -0.302 119.942 120.200 0.074 0.000 2.058 482 E HA -0.227 4.125 4.350 0.002 0.000 0.194 482 E C 1.905 178.588 176.600 0.137 0.000 0.997 482 E CA 1.482 57.933 56.400 0.084 0.000 0.801 482 E CB -0.532 29.203 29.700 0.060 0.000 0.746 482 E HN 0.104 nan 8.360 nan 0.000 0.450 483 A N 1.036 123.947 122.820 0.151 0.000 1.930 483 A HA 0.002 4.323 4.320 0.002 0.000 0.217 483 A C 2.368 180.125 177.584 0.289 0.000 1.175 483 A CA 1.566 53.755 52.037 0.254 0.000 0.627 483 A CB -0.624 18.401 19.000 0.042 0.000 0.815 483 A HN 0.420 nan 8.150 nan 0.000 0.443 484 A N 0.021 122.997 122.820 0.261 0.000 1.933 484 A HA -0.165 4.156 4.320 0.002 0.000 0.218 484 A C 2.086 179.705 177.584 0.059 0.000 1.175 484 A CA 1.865 53.981 52.037 0.131 0.000 0.628 484 A CB -0.395 18.739 19.000 0.224 0.000 0.814 484 A HN 0.543 nan 8.150 nan 0.000 0.444 485 K N -0.546 119.907 120.400 0.087 0.000 2.097 485 K HA -0.144 4.177 4.320 0.002 0.000 0.205 485 K C 2.303 178.927 176.600 0.040 0.000 1.050 485 K CA 1.554 57.874 56.287 0.055 0.000 0.938 485 K CB -0.176 32.360 32.500 0.059 0.000 0.718 485 K HN 0.621 nan 8.250 nan 0.000 0.442 486 Q N 0.528 120.383 119.800 0.090 0.000 2.084 486 Q HA -0.165 4.177 4.340 0.002 0.000 0.202 486 Q C 2.141 178.116 176.000 -0.043 0.000 0.978 486 Q CA 1.146 56.987 55.803 0.064 0.000 0.844 486 Q CB -0.175 28.683 28.738 0.201 0.000 0.898 486 Q HN 0.177 nan 8.270 nan 0.000 0.426 487 L N 1.353 122.547 121.223 -0.049 0.000 2.042 487 L HA -0.216 4.125 4.340 0.002 0.000 0.210 487 L C 1.426 178.213 176.870 -0.138 0.000 1.076 487 L CA 1.930 56.665 54.840 -0.175 0.000 0.749 487 L CB -0.471 41.406 42.059 -0.304 0.000 0.893 487 L HN 0.112 nan 8.230 nan 0.000 0.432 488 D N 0.028 120.374 120.400 -0.089 0.000 2.084 488 D HA -0.168 4.473 4.640 0.002 0.000 0.194 488 D C 2.183 178.419 176.300 -0.107 0.000 0.990 488 D CA 1.737 55.688 54.000 -0.082 0.000 0.826 488 D CB -0.299 40.474 40.800 -0.044 0.000 0.971 488 D HN 0.511 nan 8.370 nan 0.000 0.453 489 A N 0.778 123.544 122.820 -0.090 0.000 1.930 489 A HA -0.136 4.186 4.320 0.002 0.000 0.217 489 A C 1.967 179.465 177.584 -0.143 0.000 1.175 489 A CA 1.319 53.295 52.037 -0.101 0.000 0.627 489 A CB -0.078 18.885 19.000 -0.062 0.000 0.815 489 A HN 0.008 nan 8.150 nan 0.000 0.443 490 K N -1.521 118.794 120.400 -0.142 0.000 2.356 490 K HA 0.345 4.666 4.320 0.002 0.000 0.195 490 K C 1.397 177.908 176.600 -0.149 0.000 1.037 490 K CA 0.508 56.715 56.287 -0.132 0.000 1.014 490 K CB 0.274 32.702 32.500 -0.120 0.000 0.815 490 K HN 0.549 nan 8.250 nan 0.000 0.507 491 L N -1.182 119.933 121.223 -0.181 0.000 2.603 491 L HA 0.195 4.537 4.340 0.002 0.000 0.189 491 L C 1.602 178.344 176.870 -0.214 0.000 1.082 491 L CA 0.186 54.951 54.840 -0.125 0.000 0.921 491 L CB -0.061 41.986 42.059 -0.019 0.000 1.694 491 L HN -0.126 nan 8.230 nan 0.000 0.491 492 L N 0.653 121.784 121.223 -0.154 0.000 2.056 492 L HA -0.156 4.186 4.340 0.002 0.000 0.207 492 L C 1.947 178.755 176.870 -0.104 0.000 1.078 492 L CA 1.314 56.093 54.840 -0.103 0.000 0.749 492 L CB -0.589 41.424 42.059 -0.076 0.000 0.901 492 L HN 0.347 nan 8.230 nan 0.000 0.433 493 D N -0.253 120.054 120.400 -0.155 0.000 2.084 493 D HA -0.112 4.530 4.640 0.002 0.000 0.196 493 D C -0.415 175.734 176.300 -0.251 0.000 0.985 493 D CA 1.263 55.176 54.000 -0.144 0.000 0.826 493 D CB -1.572 39.141 40.800 -0.146 0.000 0.978 493 D HN 0.221 nan 8.370 nan 0.000 0.456 494 P HA -0.155 nan 4.420 nan 0.000 0.215 494 P C 1.501 178.470 177.300 -0.553 0.000 1.153 494 P CA 1.391 64.072 63.100 -0.698 0.000 0.853 494 P CB -0.079 30.768 31.700 -1.421 0.000 0.788 495 Q N -1.353 118.161 119.800 -0.477 0.000 2.061 495 Q HA -0.208 4.134 4.340 0.002 0.000 0.204 495 Q C 2.078 178.161 176.000 0.139 0.000 0.984 495 Q CA 1.618 57.478 55.803 0.095 0.000 0.846 495 Q CB -0.696 28.212 28.738 0.283 0.000 0.902 495 Q HN 0.329 nan 8.270 nan 0.000 0.421 496 W N 1.487 122.715 121.300 -0.120 0.000 2.436 496 W HA -0.137 4.524 4.660 0.001 0.000 0.284 496 W C 1.956 178.365 176.519 -0.184 0.000 1.225 496 W CA 1.291 58.569 57.345 -0.112 0.000 1.271 496 W CB 0.033 29.423 29.460 -0.118 0.000 1.114 496 W HN 0.209 nan 8.180 nan 0.000 0.559 497 K N 0.066 120.273 120.400 -0.322 0.000 2.020 497 K HA -0.281 4.040 4.320 0.002 0.000 0.212 497 K C 1.740 177.938 176.600 -0.671 0.000 1.050 497 K CA 2.370 58.313 56.287 -0.573 0.000 0.929 497 K CB -0.851 31.190 32.500 -0.766 0.000 0.714 497 K HN 0.201 nan 8.250 nan 0.000 0.443 498 Y N -0.381 119.763 120.300 -0.260 0.000 2.436 498 Y HA 0.074 4.625 4.550 0.002 0.000 0.288 498 Y C 2.449 178.129 175.900 -0.366 0.000 1.112 498 Y CA 0.444 58.376 58.100 -0.280 0.000 1.220 498 Y CB 0.376 38.689 38.460 -0.246 0.000 1.073 498 Y HN 0.045 nan 8.280 nan 0.000 0.552 499 S N 0.233 115.777 115.700 -0.261 0.000 2.461 499 S HA -0.173 4.298 4.470 0.002 0.000 0.228 499 S C 1.907 176.191 174.600 -0.527 0.000 1.005 499 S CA 0.971 58.999 58.200 -0.287 0.000 0.942 499 S CB -0.306 62.876 63.200 -0.031 0.000 0.776 499 S HN 0.599 nan 8.310 nan 0.000 0.514 500 Q N 1.259 120.478 119.800 -0.968 0.000 2.291 500 Q HA -0.070 4.272 4.340 0.002 0.000 0.206 500 Q C 1.092 176.766 176.000 -0.543 0.000 0.976 500 Q CA 0.989 56.038 55.803 -1.257 0.000 0.875 500 Q CB -0.322 27.463 28.738 -1.587 0.000 0.927 500 Q HN 0.338 nan 8.270 nan 0.000 0.450 501 E N 1.355 121.331 120.200 -0.372 0.000 2.268 501 E HA -0.112 4.240 4.350 0.002 0.000 0.195 501 E C 1.792 178.308 176.600 -0.140 0.000 0.995 501 E CA 1.701 57.976 56.400 -0.208 0.000 0.836 501 E CB -0.043 29.565 29.700 -0.153 0.000 0.763 501 E HN 0.675 nan 8.360 nan 0.000 0.491 502 T N -1.913 112.558 114.554 -0.138 0.000 3.107 502 T HA 0.403 4.755 4.350 0.002 0.000 0.249 502 T C 0.826 175.512 174.700 -0.024 0.000 1.096 502 T CA 0.114 62.178 62.100 -0.060 0.000 1.012 502 T CB 0.119 68.970 68.868 -0.029 0.000 0.977 502 T HN 0.066 nan 8.240 nan 0.000 0.527 503 A N 2.017 124.811 122.820 -0.044 0.000 2.488 503 A HA 0.458 4.780 4.320 0.002 0.000 0.249 503 A C 1.630 179.244 177.584 0.050 0.000 1.083 503 A CA 0.152 52.218 52.037 0.049 0.000 0.768 503 A CB 0.163 19.224 19.000 0.102 0.000 1.017 503 A HN 0.544 nan 8.150 nan 0.000 0.496 504 T N -0.400 114.197 114.554 0.073 0.000 3.051 504 T HA 0.272 4.623 4.350 0.002 0.000 0.255 504 T C 0.313 175.054 174.700 0.069 0.000 1.085 504 T CA 0.734 62.870 62.100 0.060 0.000 1.109 504 T CB -0.192 68.711 68.868 0.057 0.000 0.921 504 T HN 0.451 nan 8.240 nan 0.000 0.488 505 V N 1.743 121.716 119.914 0.097 0.000 2.686 505 V HA 0.655 4.776 4.120 0.002 0.000 0.306 505 V C -1.655 174.520 176.094 0.136 0.000 1.065 505 V CA -0.959 61.402 62.300 0.102 0.000 0.894 505 V CB 1.921 33.803 31.823 0.098 0.000 1.004 505 V HN 0.330 nan 8.190 nan 0.000 0.424 506 D N 2.369 122.836 120.400 0.111 0.000 2.319 506 D HA 0.207 4.848 4.640 0.002 0.000 0.237 506 D C 0.418 176.723 176.300 0.008 0.000 1.353 506 D CA -0.529 53.520 54.000 0.082 0.000 0.992 506 D CB 1.098 41.977 40.800 0.132 0.000 1.368 506 D HN 0.524 nan 8.370 nan 0.000 0.564 507 Y N 2.675 123.002 120.300 0.044 0.000 2.256 507 Y HA -0.026 4.525 4.550 0.001 0.000 0.288 507 Y C 1.794 177.709 175.900 0.024 0.000 1.155 507 Y CA 1.487 59.599 58.100 0.021 0.000 1.203 507 Y CB -0.685 37.772 38.460 -0.004 0.000 0.980 507 Y HN 0.268 nan 8.280 nan 0.000 0.530 508 A N 0.886 123.327 122.820 -0.632 0.000 2.067 508 A HA 0.004 4.325 4.320 0.002 0.000 0.219 508 A C 2.063 179.581 177.584 -0.111 0.000 1.158 508 A CA 1.163 52.983 52.037 -0.361 0.000 0.661 508 A CB -0.407 18.315 19.000 -0.464 0.000 0.801 508 A HN 0.573 nan 8.150 nan 0.000 0.452 509 R N -2.075 118.381 120.500 -0.072 0.000 2.535 509 R HA 0.267 4.608 4.340 0.002 0.000 0.323 509 R C 0.967 177.268 176.300 0.002 0.000 0.979 509 R CA 0.423 56.509 56.100 -0.023 0.000 1.120 509 R CB 0.409 30.696 30.300 -0.021 0.000 1.306 509 R HN 0.562 nan 8.270 nan 0.000 0.540 510 G N 1.965 110.777 108.800 0.021 0.000 2.179 510 G HA2 -0.287 3.675 3.960 0.002 0.000 0.257 510 G HA3 -0.287 3.675 3.960 0.002 0.000 0.257 510 G C 0.170 175.090 174.900 0.034 0.000 1.010 510 G CA 0.100 45.222 45.100 0.037 0.000 0.736 510 G HN 0.260 nan 8.290 nan 0.000 0.513 511 I N -0.307 120.283 120.570 0.035 0.000 2.441 511 I HA 0.437 4.609 4.170 0.002 0.000 0.287 511 I C 0.773 176.920 176.117 0.049 0.000 1.049 511 I CA -0.315 61.006 61.300 0.035 0.000 1.381 511 I CB 1.496 39.515 38.000 0.031 0.000 1.409 511 I HN 0.186 nan 8.210 nan 0.000 0.523 512 c N 7.266 125.890 118.600 0.041 0.000 3.432 512 c HA 0.336 4.907 4.570 0.002 0.000 0.242 512 c C -0.248 173.862 174.090 0.034 0.000 1.152 512 c CA -0.671 55.684 56.329 0.043 0.000 1.242 512 c CB -1.239 41.296 42.510 0.041 0.000 1.802 512 c HN 0.782 nan 8.230 nan 0.000 0.577 513 N N 0.000 118.721 118.700 0.035 0.000 1.763 513 N HA 0.000 4.741 4.740 0.002 0.000 0.220 513 N CA 0.000 53.067 53.050 0.028 0.000 0.885 513 N CB 0.000 38.503 38.487 0.026 0.000 1.341 513 N HN 0.000 nan 8.380 nan 0.000 0.667