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 1v0t_1_A DATA FIRST_RESID 6 DATA SEQUENCE SATPHLDAVE QTLRQVSPGL EGDVWERTSG NKLDGSAADP SDWLLQTPGc DATA SEQUENCE WGDDKcADRV GTKRLLAKMT ENIGNATRTV DISTLAPFPN GAFQDAIVAG DATA SEQUENCE LKESAAKGNK LKVRILVGAA 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 0.000 174.591 174.600 -0.015 0.000 1.055 6 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 6 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 7 A N 1.773 124.588 122.820 -0.008 0.000 2.119 7 A HA 0.247 4.569 4.320 0.002 0.000 0.216 7 A C 1.165 178.753 177.584 0.008 0.000 1.152 7 A CA 1.526 53.563 52.037 -0.000 0.000 0.708 7 A CB -0.525 18.474 19.000 -0.001 0.000 0.805 7 A HN 1.463 nan 8.150 nan 0.000 0.460 8 T N -3.533 111.022 114.554 0.001 0.000 3.585 8 T HA 0.378 4.729 4.350 0.002 0.000 0.252 8 T C -1.860 172.835 174.700 -0.009 0.000 1.382 8 T CA -1.112 60.997 62.100 0.015 0.000 1.584 8 T CB 1.106 69.978 68.868 0.005 0.000 0.892 8 T HN 0.131 nan 8.240 nan 0.000 0.671 9 P HA -0.142 nan 4.420 nan 0.000 0.218 9 P C 0.849 178.030 177.300 -0.199 0.000 1.148 9 P CA 1.368 64.370 63.100 -0.165 0.000 0.822 9 P CB 0.094 31.630 31.700 -0.274 0.000 0.784 10 H N -0.332 118.710 119.070 -0.047 0.000 2.333 10 H HA 0.051 4.608 4.556 0.002 0.000 0.302 10 H C 2.237 177.529 175.328 -0.060 0.000 1.075 10 H CA 0.992 57.007 56.048 -0.057 0.000 1.348 10 H CB -1.067 28.658 29.762 -0.061 0.000 1.393 10 H HN -0.013 nan 8.280 nan 0.000 0.509 11 L N 0.428 121.694 121.223 0.071 0.000 2.131 11 L HA -0.183 4.159 4.340 0.002 0.000 0.210 11 L C 1.665 178.533 176.870 -0.004 0.000 1.092 11 L CA 1.030 55.879 54.840 0.015 0.000 0.759 11 L CB -0.274 41.788 42.059 0.005 0.000 0.903 11 L HN 0.305 nan 8.230 nan 0.000 0.435 12 D N 0.390 120.782 120.400 -0.012 0.000 2.097 12 D HA -0.153 4.489 4.640 0.002 0.000 0.195 12 D C 2.254 178.532 176.300 -0.037 0.000 0.989 12 D CA 1.560 55.548 54.000 -0.020 0.000 0.827 12 D CB -0.041 40.741 40.800 -0.031 0.000 0.966 12 D HN 0.299 nan 8.370 nan 0.000 0.456 13 A N 0.478 123.267 122.820 -0.052 0.000 1.873 13 A HA -0.123 4.199 4.320 0.002 0.000 0.215 13 A C 2.520 180.055 177.584 -0.082 0.000 1.186 13 A CA 1.257 53.256 52.037 -0.064 0.000 0.616 13 A CB -0.774 18.184 19.000 -0.070 0.000 0.823 13 A HN 0.140 nan 8.150 nan 0.000 0.442 14 V N 0.201 120.067 119.914 -0.079 0.000 2.343 14 V HA -0.287 3.835 4.120 0.002 0.000 0.247 14 V C 2.541 178.517 176.094 -0.197 0.000 1.051 14 V CA 2.362 64.585 62.300 -0.128 0.000 1.036 14 V CB -0.765 30.997 31.823 -0.101 0.000 0.654 14 V HN 0.795 nan 8.190 nan 0.000 0.451 15 E N -0.204 119.919 120.200 -0.129 0.000 2.077 15 E HA -0.273 4.078 4.350 0.002 0.000 0.193 15 E C 2.290 178.800 176.600 -0.149 0.000 0.989 15 E CA 1.468 57.794 56.400 -0.123 0.000 0.800 15 E CB -0.101 29.625 29.700 0.045 0.000 0.746 15 E HN 0.668 nan 8.360 nan 0.000 0.452 16 Q N -0.383 119.360 119.800 -0.095 0.000 2.124 16 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 16 Q C 2.220 178.140 176.000 -0.134 0.000 0.977 16 Q CA 1.809 57.567 55.803 -0.075 0.000 0.850 16 Q CB -0.024 28.686 28.738 -0.046 0.000 0.901 16 Q HN 0.302 nan 8.270 nan 0.000 0.429 17 T N 1.491 115.932 114.554 -0.189 0.000 2.777 17 T HA -0.067 4.284 4.350 0.002 0.000 0.266 17 T C 1.893 176.361 174.700 -0.386 0.000 1.040 17 T CA 0.774 62.730 62.100 -0.241 0.000 1.141 17 T CB -0.132 68.599 68.868 -0.228 0.000 0.868 17 T HN 0.182 nan 8.240 nan 0.000 0.444 18 L N 0.418 121.302 121.223 -0.565 0.000 2.131 18 L HA -0.017 4.324 4.340 0.002 0.000 0.210 18 L C 2.771 179.241 176.870 -0.667 0.000 1.092 18 L CA 1.177 55.455 54.840 -0.937 0.000 0.759 18 L CB -0.454 40.530 42.059 -1.791 0.000 0.903 18 L HN 0.144 nan 8.230 nan 0.000 0.435 19 R N -0.118 120.194 120.500 -0.313 0.000 2.148 19 R HA -0.130 4.211 4.340 0.002 0.000 0.223 19 R C 2.272 178.580 176.300 0.014 0.000 1.088 19 R CA 0.993 57.142 56.100 0.083 0.000 0.985 19 R CB 0.089 30.489 30.300 0.167 0.000 0.880 19 R HN 0.442 nan 8.270 nan 0.000 0.451 20 Q N -0.730 119.019 119.800 -0.085 0.000 2.137 20 Q HA -0.065 4.277 4.340 0.002 0.000 0.198 20 Q C 2.051 177.975 176.000 -0.126 0.000 0.960 20 Q CA 1.312 57.088 55.803 -0.045 0.000 0.847 20 Q CB 0.336 29.066 28.738 -0.014 0.000 0.915 20 Q HN 0.192 nan 8.270 nan 0.000 0.448 21 V N -0.016 119.666 119.914 -0.386 0.000 2.323 21 V HA -0.108 4.014 4.120 0.002 0.000 0.244 21 V C 0.959 176.911 176.094 -0.238 0.000 1.041 21 V CA 1.390 63.317 62.300 -0.622 0.000 1.025 21 V CB 0.211 31.528 31.823 -0.844 0.000 0.656 21 V HN 0.088 nan 8.190 nan 0.000 0.451 22 S N -0.145 115.482 115.700 -0.123 0.000 2.399 22 S HA 0.268 4.739 4.470 0.002 0.000 0.198 22 S C -1.755 173.025 174.600 0.299 0.000 1.294 22 S CA -0.602 57.644 58.200 0.078 0.000 1.237 22 S CB 1.089 64.343 63.200 0.089 0.000 1.286 22 S HN 0.408 nan 8.310 nan 0.000 0.404 23 P HA -0.064 nan 4.420 nan 0.000 0.218 23 P C 1.604 179.000 177.300 0.159 0.000 1.149 23 P CA 1.058 64.298 63.100 0.233 0.000 0.817 23 P CB -0.130 31.653 31.700 0.138 0.000 0.785 24 G N -0.128 108.744 108.800 0.119 0.000 2.534 24 G HA2 -0.092 3.870 3.960 0.002 0.000 0.217 24 G HA3 -0.092 3.870 3.960 0.002 0.000 0.217 24 G C 1.444 176.375 174.900 0.052 0.000 1.128 24 G CA 0.150 45.291 45.100 0.068 0.000 0.784 24 G HN 0.254 nan 8.290 nan 0.000 0.542 25 L N -0.068 121.216 121.223 0.101 0.000 2.640 25 L HA 0.259 4.600 4.340 0.002 0.000 0.230 25 L C 0.901 177.678 176.870 -0.154 0.000 1.123 25 L CA -0.227 54.651 54.840 0.064 0.000 0.900 25 L CB 0.192 42.363 42.059 0.186 0.000 1.146 25 L HN 0.208 nan 8.230 nan 0.000 0.484 26 E N 0.664 120.656 120.200 -0.347 0.000 2.415 26 E HA 0.213 4.564 4.350 0.002 0.000 0.263 26 E C 1.121 177.411 176.600 -0.517 0.000 0.995 26 E CA 0.979 56.812 56.400 -0.945 0.000 0.915 26 E CB 0.497 29.716 29.700 -0.802 0.000 0.951 26 E HN 0.312 nan 8.360 nan 0.000 0.449 27 G N 4.512 113.012 108.800 -0.501 0.000 2.349 27 G HA2 -0.247 3.714 3.960 0.002 0.000 0.213 27 G HA3 -0.247 3.714 3.960 0.002 0.000 0.213 27 G C 0.713 175.554 174.900 -0.099 0.000 1.044 27 G CA 0.322 45.287 45.100 -0.226 0.000 0.633 27 G HN 0.648 nan 8.290 nan 0.000 0.506 28 D N -0.215 120.138 120.400 -0.078 0.000 2.615 28 D HA 0.235 4.877 4.640 0.002 0.000 0.259 28 D C 2.376 178.766 176.300 0.150 0.000 0.999 28 D CA 1.380 55.401 54.000 0.035 0.000 0.938 28 D CB 0.300 41.116 40.800 0.027 0.000 1.121 28 D HN 0.345 nan 8.370 nan 0.000 0.487 29 V N 0.588 120.599 119.914 0.161 0.000 3.621 29 V HA 0.136 4.257 4.120 0.002 0.000 0.263 29 V C 0.219 176.527 176.094 0.358 0.000 1.272 29 V CA 0.051 62.553 62.300 0.336 0.000 1.080 29 V CB 0.617 32.619 31.823 0.297 0.000 0.816 29 V HN 0.257 nan 8.190 nan 0.000 0.451 30 W N 0.072 121.430 121.300 0.097 0.000 3.167 30 W HA 0.827 5.489 4.660 0.003 0.000 0.324 30 W C -1.384 175.169 176.519 0.057 0.000 1.230 30 W CA -0.813 56.560 57.345 0.047 0.000 1.184 30 W CB 1.869 31.321 29.460 -0.013 0.000 1.414 30 W HN 0.046 nan 8.180 nan 0.000 0.551 31 E N 2.162 122.454 120.200 0.153 0.000 2.451 31 E HA 0.273 4.624 4.350 0.002 0.000 0.295 31 E C -1.714 174.964 176.600 0.130 0.000 0.966 31 E CA -0.671 55.676 56.400 -0.088 0.000 0.808 31 E CB 2.691 32.347 29.700 -0.072 0.000 1.242 31 E HN 0.584 nan 8.360 nan 0.000 0.412 32 R N 2.279 122.844 120.500 0.108 0.000 2.297 32 R HA 0.496 4.837 4.340 0.002 0.000 0.308 32 R C -0.795 175.533 176.300 0.047 0.000 1.029 32 R CA 0.138 56.311 56.100 0.122 0.000 0.929 32 R CB 1.063 31.457 30.300 0.158 0.000 1.046 32 R HN 0.608 nan 8.270 nan 0.000 0.461 33 T N 0.071 114.647 114.554 0.037 0.000 2.901 33 T HA 0.543 4.894 4.350 0.002 0.000 0.293 33 T C -0.339 174.355 174.700 -0.009 0.000 1.084 33 T CA -0.874 61.232 62.100 0.011 0.000 1.008 33 T CB 1.710 70.587 68.868 0.014 0.000 1.170 33 T HN 0.589 nan 8.240 nan 0.000 0.509 34 S N -0.684 115.008 115.700 -0.014 0.000 2.726 34 S HA 0.776 5.248 4.470 0.002 0.000 0.308 34 S C 1.043 175.624 174.600 -0.032 0.000 1.115 34 S CA -0.274 57.911 58.200 -0.026 0.000 0.965 34 S CB 0.883 64.072 63.200 -0.017 0.000 1.145 34 S HN 2.477 nan 8.310 nan 0.000 0.532 35 G N 0.847 109.624 108.800 -0.039 0.000 2.137 35 G HA2 -0.199 3.762 3.960 0.002 0.000 0.237 35 G HA3 -0.199 3.762 3.960 0.002 0.000 0.237 35 G C -0.165 174.706 174.900 -0.048 0.000 1.002 35 G CA -0.080 44.998 45.100 -0.036 0.000 0.702 35 G HN 0.733 nan 8.290 nan 0.000 0.515 36 N N -0.041 118.614 118.700 -0.074 0.000 2.447 36 N HA 0.571 5.313 4.740 0.002 0.000 0.271 36 N C -0.157 175.289 175.510 -0.106 0.000 1.226 36 N CA -0.131 52.860 53.050 -0.100 0.000 0.980 36 N CB 1.256 39.651 38.487 -0.152 0.000 1.206 36 N HN 0.378 nan 8.380 nan 0.000 0.558 37 K N 0.933 121.264 120.400 -0.115 0.000 2.482 37 K HA 0.338 4.659 4.320 0.002 0.000 0.251 37 K C -1.098 175.411 176.600 -0.150 0.000 0.936 37 K CA -0.519 55.701 56.287 -0.111 0.000 0.791 37 K CB 1.263 33.729 32.500 -0.057 0.000 1.213 37 K HN 0.393 nan 8.250 nan 0.000 0.428 38 L N 3.156 124.243 121.223 -0.226 0.000 2.410 38 L HA 0.102 4.444 4.340 0.002 0.000 0.273 38 L C 0.197 177.042 176.870 -0.041 0.000 1.144 38 L CA -0.129 54.536 54.840 -0.291 0.000 0.863 38 L CB 0.519 42.067 42.059 -0.852 0.000 1.140 38 L HN 0.616 nan 8.230 nan 0.000 0.463 39 D N 3.281 123.741 120.400 0.100 0.000 2.767 39 D HA 0.233 4.875 4.640 0.002 0.000 0.241 39 D C 0.401 176.826 176.300 0.209 0.000 1.187 39 D CA -0.093 53.983 54.000 0.127 0.000 0.999 39 D CB 0.425 41.285 40.800 0.100 0.000 1.042 39 D HN 0.552 nan 8.370 nan 0.000 0.510 40 G N 0.188 109.138 108.800 0.249 0.000 2.502 40 G HA2 0.418 4.379 3.960 0.002 0.000 0.305 40 G HA3 0.418 4.379 3.960 0.002 0.000 0.305 40 G C 0.174 175.155 174.900 0.135 0.000 1.190 40 G CA -0.512 44.726 45.100 0.231 0.000 0.933 40 G HN 0.344 nan 8.290 nan 0.000 0.503 41 S N -0.636 115.124 115.700 0.101 0.000 2.614 41 S HA 0.469 4.940 4.470 0.002 0.000 0.265 41 S C 1.639 176.279 174.600 0.067 0.000 1.303 41 S CA 0.237 58.480 58.200 0.071 0.000 1.000 41 S CB 1.456 64.689 63.200 0.053 0.000 0.935 41 S HN 1.235 nan 8.310 nan 0.000 0.551 42 A N 1.510 124.361 122.820 0.052 0.000 1.930 42 A HA 0.198 4.520 4.320 0.002 0.000 0.217 42 A C 2.340 179.949 177.584 0.042 0.000 1.175 42 A CA 1.604 53.669 52.037 0.046 0.000 0.627 42 A CB -1.589 17.433 19.000 0.037 0.000 0.815 42 A HN 1.333 nan 8.150 nan 0.000 0.443 43 A N -1.637 121.205 122.820 0.038 0.000 1.968 43 A HA 0.054 4.376 4.320 0.002 0.000 0.217 43 A C 0.890 178.494 177.584 0.034 0.000 1.169 43 A CA 1.545 53.602 52.037 0.032 0.000 0.638 43 A CB 0.003 19.020 19.000 0.028 0.000 0.812 43 A HN 0.325 nan 8.150 nan 0.000 0.446 44 D N -1.981 118.442 120.400 0.039 0.000 2.517 44 D HA 0.247 4.889 4.640 0.002 0.000 0.263 44 D C -2.322 174.006 176.300 0.048 0.000 1.233 44 D CA -1.496 52.523 54.000 0.032 0.000 0.849 44 D CB 1.087 41.899 40.800 0.019 0.000 1.261 44 D HN 0.017 nan 8.370 nan 0.000 0.516 45 P HA -0.108 nan 4.420 nan 0.000 0.225 45 P C 1.156 178.573 177.300 0.195 0.000 1.148 45 P CA 0.708 63.888 63.100 0.133 0.000 0.779 45 P CB 0.120 31.895 31.700 0.125 0.000 0.780 46 S N -0.260 115.476 115.700 0.061 0.000 2.603 46 S HA -0.073 4.398 4.470 0.002 0.000 0.220 46 S C 1.225 175.549 174.600 -0.460 0.000 0.967 46 S CA 0.442 58.558 58.200 -0.140 0.000 0.920 46 S CB -1.088 62.024 63.200 -0.147 0.000 0.773 46 S HN 0.152 nan 8.310 nan 0.000 0.529 47 D N 1.606 121.903 120.400 -0.173 0.000 2.324 47 D HA -0.084 4.558 4.640 0.002 0.000 0.235 47 D C 1.539 177.793 176.300 -0.077 0.000 1.095 47 D CA -0.282 53.621 54.000 -0.161 0.000 0.871 47 D CB -1.006 39.767 40.800 -0.045 0.000 0.906 47 D HN 0.777 nan 8.370 nan 0.000 0.522 48 W N 0.051 121.377 121.300 0.044 0.000 2.387 48 W HA -0.020 4.641 4.660 0.002 0.000 0.272 48 W C -0.055 176.499 176.519 0.057 0.000 1.224 48 W CA -0.457 56.917 57.345 0.049 0.000 1.210 48 W CB -0.723 28.767 29.460 0.050 0.000 1.125 48 W HN -0.025 nan 8.180 nan 0.000 0.572 49 L N 2.706 123.474 121.223 -0.758 0.000 2.334 49 L HA 0.249 4.590 4.340 0.002 0.000 0.286 49 L C 0.029 176.757 176.870 -0.237 0.000 1.108 49 L CA -0.253 54.163 54.840 -0.707 0.000 0.875 49 L CB 0.030 41.348 42.059 -1.236 0.000 1.246 49 L HN -0.062 nan 8.230 nan 0.000 0.439 50 L N 6.040 127.240 121.223 -0.038 0.000 2.423 50 L HA 0.221 4.563 4.340 0.002 0.000 0.249 50 L C 0.597 177.498 176.870 0.052 0.000 1.276 50 L CA -0.278 54.577 54.840 0.025 0.000 1.199 50 L CB -0.423 41.680 42.059 0.072 0.000 1.407 50 L HN 0.665 nan 8.230 nan 0.000 0.410 51 Q N 0.093 119.921 119.800 0.046 0.000 2.354 51 Q HA 0.445 4.786 4.340 0.002 0.000 0.244 51 Q C -0.264 175.795 176.000 0.098 0.000 0.969 51 Q CA -0.433 55.438 55.803 0.114 0.000 0.885 51 Q CB 1.847 30.686 28.738 0.168 0.000 1.241 51 Q HN 0.168 nan 8.270 nan 0.000 0.461 52 T N 0.532 115.155 114.554 0.115 0.000 2.933 52 T HA 0.391 4.742 4.350 0.002 0.000 0.305 52 T C -2.328 172.421 174.700 0.081 0.000 1.092 52 T CA -1.933 60.222 62.100 0.092 0.000 1.008 52 T CB 1.719 70.664 68.868 0.128 0.000 1.102 52 T HN 0.581 nan 8.240 nan 0.000 0.469 53 P HA 0.220 nan 4.420 nan 0.000 0.235 53 P C 0.829 178.105 177.300 -0.040 0.000 1.177 53 P CA 0.748 63.847 63.100 -0.000 0.000 0.785 53 P CB -0.210 31.482 31.700 -0.015 0.000 0.885 54 G N 1.261 109.991 108.800 -0.117 0.000 2.351 54 G HA2 -0.227 3.735 3.960 0.002 0.000 0.297 54 G HA3 -0.227 3.735 3.960 0.002 0.000 0.297 54 G C 0.255 175.087 174.900 -0.114 0.000 1.054 54 G CA -0.003 45.030 45.100 -0.112 0.000 1.123 54 G HN 0.621 nan 8.290 nan 0.000 0.512 55 c N -2.191 116.260 118.600 -0.248 0.000 3.114 55 c HA 0.592 5.164 4.570 0.002 0.000 0.215 55 c C 0.683 174.716 174.090 -0.094 0.000 1.759 55 c CA -2.143 54.139 56.329 -0.079 0.000 1.455 55 c CB -1.416 41.101 42.510 0.011 0.000 2.528 55 c HN 0.506 nan 8.230 nan 0.000 0.511 56 W N 1.154 122.505 121.300 0.085 0.000 2.257 56 W HA 0.436 5.097 4.660 0.002 0.000 0.337 56 W C 1.472 177.960 176.519 -0.052 0.000 1.321 56 W CA 2.086 59.448 57.345 0.028 0.000 1.267 56 W CB 0.248 29.793 29.460 0.143 0.000 1.187 56 W HN 1.022 nan 8.180 nan 0.000 0.565 57 G N 1.575 110.314 108.800 -0.101 0.000 2.225 57 G HA2 -0.315 3.647 3.960 0.002 0.000 0.254 57 G HA3 -0.315 3.647 3.960 0.002 0.000 0.254 57 G C -0.387 174.439 174.900 -0.124 0.000 0.988 57 G CA 0.152 45.136 45.100 -0.194 0.000 0.625 57 G HN 0.527 nan 8.290 nan 0.000 0.527 58 D N 0.888 121.255 120.400 -0.054 0.000 2.462 58 D HA 0.458 5.100 4.640 0.002 0.000 0.245 58 D C 1.220 177.590 176.300 0.117 0.000 1.122 58 D CA -0.057 53.963 54.000 0.033 0.000 0.864 58 D CB 0.783 41.624 40.800 0.068 0.000 1.098 58 D HN 0.118 nan 8.370 nan 0.000 0.541 59 D N 2.839 123.295 120.400 0.092 0.000 2.351 59 D HA -0.160 4.481 4.640 0.002 0.000 0.216 59 D C 0.715 177.218 176.300 0.338 0.000 0.968 59 D CA 0.909 55.031 54.000 0.203 0.000 0.899 59 D CB 0.118 40.963 40.800 0.076 0.000 0.907 59 D HN 0.378 nan 8.370 nan 0.000 0.514 60 K N -0.902 119.619 120.400 0.202 0.000 2.367 60 K HA 0.150 4.471 4.320 0.002 0.000 0.194 60 K C 0.306 176.946 176.600 0.066 0.000 1.027 60 K CA 0.101 56.460 56.287 0.119 0.000 1.075 60 K CB 0.074 32.608 32.500 0.057 0.000 0.845 60 K HN 0.100 nan 8.250 nan 0.000 0.529 61 c N 1.441 120.130 118.600 0.148 0.000 3.899 61 c HA -0.243 4.328 4.570 0.002 0.000 0.297 61 c C 1.794 175.876 174.090 -0.013 0.000 1.371 61 c CA 0.116 56.481 56.329 0.060 0.000 2.088 61 c CB -2.009 40.429 42.510 -0.121 0.000 1.346 61 c HN 0.648 nan 8.230 nan 0.000 0.658 62 A N 0.206 123.034 122.820 0.013 0.000 1.872 62 A HA 0.030 4.351 4.320 0.002 0.000 0.214 62 A C 1.140 178.719 177.584 -0.008 0.000 1.187 62 A CA 1.898 53.932 52.037 -0.004 0.000 0.614 62 A CB -0.204 18.802 19.000 0.009 0.000 0.826 62 A HN 0.801 nan 8.150 nan 0.000 0.442 63 D N 0.019 120.423 120.400 0.006 0.000 2.477 63 D HA 0.273 4.914 4.640 0.002 0.000 0.239 63 D C -0.386 175.917 176.300 0.005 0.000 1.102 63 D CA -0.346 53.658 54.000 0.008 0.000 0.901 63 D CB 0.065 40.879 40.800 0.023 0.000 1.026 63 D HN 0.178 nan 8.370 nan 0.000 0.515 64 R N 3.173 123.665 120.500 -0.013 0.000 3.701 64 R HA 0.105 4.447 4.340 0.002 0.000 0.210 64 R C 1.576 177.871 176.300 -0.008 0.000 1.598 64 R CA -0.178 55.910 56.100 -0.020 0.000 1.427 64 R CB 0.435 30.709 30.300 -0.044 0.000 1.339 64 R HN 0.328 nan 8.270 nan 0.000 0.720 65 V N -0.808 119.112 119.914 0.011 0.000 2.490 65 V HA -0.085 4.036 4.120 0.002 0.000 0.250 65 V C 1.906 178.011 176.094 0.018 0.000 1.061 65 V CA 1.956 64.268 62.300 0.020 0.000 1.064 65 V CB -0.585 31.261 31.823 0.039 0.000 0.670 65 V HN 0.559 nan 8.190 nan 0.000 0.461 66 G N 0.435 109.247 108.800 0.020 0.000 2.414 66 G HA2 -0.194 3.767 3.960 0.002 0.000 0.215 66 G HA3 -0.194 3.767 3.960 0.002 0.000 0.215 66 G C 1.575 176.484 174.900 0.014 0.000 1.188 66 G CA 1.498 46.613 45.100 0.025 0.000 0.783 66 G HN 0.480 nan 8.290 nan 0.000 0.537 67 T N 1.015 115.569 114.554 -0.000 0.000 2.720 67 T HA -0.109 4.242 4.350 0.002 0.000 0.268 67 T C 2.337 177.015 174.700 -0.037 0.000 1.037 67 T CA 1.606 63.693 62.100 -0.022 0.000 1.144 67 T CB -0.190 68.651 68.868 -0.046 0.000 0.864 67 T HN 0.316 nan 8.240 nan 0.000 0.444 68 K N 0.566 120.949 120.400 -0.029 0.000 2.032 68 K HA -0.116 4.205 4.320 0.002 0.000 0.209 68 K C 2.540 179.133 176.600 -0.012 0.000 1.048 68 K CA 1.334 57.605 56.287 -0.027 0.000 0.927 68 K CB -0.149 32.341 32.500 -0.017 0.000 0.712 68 K HN 0.080 nan 8.250 nan 0.000 0.441 69 R N 1.613 122.114 120.500 0.001 0.000 2.075 69 R HA -0.099 4.242 4.340 0.002 0.000 0.232 69 R C 2.121 178.433 176.300 0.021 0.000 1.126 69 R CA 1.014 57.122 56.100 0.013 0.000 0.963 69 R CB -0.703 29.605 30.300 0.014 0.000 0.858 69 R HN 0.160 nan 8.270 nan 0.000 0.435 70 L N 0.290 121.526 121.223 0.021 0.000 1.989 70 L HA -0.107 4.235 4.340 0.002 0.000 0.211 70 L C 1.960 178.852 176.870 0.036 0.000 1.071 70 L CA 1.873 56.736 54.840 0.039 0.000 0.749 70 L CB -0.507 41.580 42.059 0.047 0.000 0.890 70 L HN 0.323 nan 8.230 nan 0.000 0.431 71 L N -0.675 120.543 121.223 -0.007 0.000 2.093 71 L HA -0.137 4.204 4.340 0.002 0.000 0.208 71 L C 2.703 179.578 176.870 0.007 0.000 1.085 71 L CA 1.070 55.897 54.840 -0.021 0.000 0.755 71 L CB -0.975 41.027 42.059 -0.095 0.000 0.904 71 L HN 0.405 nan 8.230 nan 0.000 0.435 72 A N 0.141 122.965 122.820 0.006 0.000 1.902 72 A HA -0.242 4.080 4.320 0.002 0.000 0.217 72 A C 2.315 179.919 177.584 0.033 0.000 1.181 72 A CA 1.939 53.986 52.037 0.016 0.000 0.623 72 A CB -0.364 18.644 19.000 0.014 0.000 0.818 72 A HN 0.202 nan 8.150 nan 0.000 0.443 73 K N -0.251 120.175 120.400 0.043 0.000 2.097 73 K HA 0.028 4.349 4.320 0.002 0.000 0.205 73 K C 1.912 178.552 176.600 0.066 0.000 1.050 73 K CA 1.662 57.984 56.287 0.058 0.000 0.938 73 K CB -0.487 32.054 32.500 0.068 0.000 0.718 73 K HN 0.512 nan 8.250 nan 0.000 0.442 74 M N -0.286 119.356 119.600 0.071 0.000 2.082 74 M HA -0.203 4.279 4.480 0.002 0.000 0.258 74 M C 1.946 178.287 176.300 0.070 0.000 1.069 74 M CA 2.295 57.644 55.300 0.081 0.000 1.102 74 M CB -0.616 32.047 32.600 0.103 0.000 1.336 74 M HN 0.109 nan 8.290 nan 0.000 0.404 75 T N -0.488 114.100 114.554 0.056 0.000 2.777 75 T HA -0.158 4.194 4.350 0.002 0.000 0.266 75 T C 1.811 176.537 174.700 0.043 0.000 1.040 75 T CA 1.733 63.861 62.100 0.047 0.000 1.141 75 T CB -0.257 68.631 68.868 0.033 0.000 0.868 75 T HN 0.469 nan 8.240 nan 0.000 0.444 76 E N 1.717 121.943 120.200 0.043 0.000 2.058 76 E HA -0.191 4.160 4.350 0.002 0.000 0.194 76 E C 2.201 178.829 176.600 0.046 0.000 0.997 76 E CA 1.516 57.941 56.400 0.041 0.000 0.801 76 E CB -0.602 29.124 29.700 0.042 0.000 0.746 76 E HN 0.534 nan 8.360 nan 0.000 0.450 77 N N 0.131 118.864 118.700 0.055 0.000 2.120 77 N HA 0.024 4.765 4.740 0.002 0.000 0.188 77 N C 1.943 177.486 175.510 0.055 0.000 1.024 77 N CA 1.703 54.788 53.050 0.058 0.000 0.852 77 N CB -0.400 38.129 38.487 0.069 0.000 1.003 77 N HN 0.435 nan 8.380 nan 0.000 0.424 78 I N 0.032 120.636 120.570 0.057 0.000 2.252 78 I HA -0.129 4.043 4.170 0.002 0.000 0.245 78 I C 2.242 178.385 176.117 0.043 0.000 1.102 78 I CA 1.133 62.465 61.300 0.054 0.000 1.385 78 I CB -0.606 37.430 38.000 0.060 0.000 1.064 78 I HN 0.151 nan 8.210 nan 0.000 0.414 79 G N 0.795 109.618 108.800 0.039 0.000 2.470 79 G HA2 -0.216 3.746 3.960 0.002 0.000 0.220 79 G HA3 -0.216 3.746 3.960 0.002 0.000 0.220 79 G C 1.275 176.192 174.900 0.028 0.000 1.121 79 G CA 0.585 45.703 45.100 0.031 0.000 0.766 79 G HN 0.312 nan 8.290 nan 0.000 0.553 80 N N 0.767 119.487 118.700 0.032 0.000 2.398 80 N HA 0.200 4.942 4.740 0.002 0.000 0.188 80 N C 0.907 176.435 175.510 0.030 0.000 1.122 80 N CA 0.284 53.352 53.050 0.030 0.000 0.866 80 N CB 0.290 38.797 38.487 0.033 0.000 0.970 80 N HN 0.302 nan 8.380 nan 0.000 0.462 81 A N 0.433 123.272 122.820 0.031 0.000 2.488 81 A HA 0.232 4.553 4.320 0.002 0.000 0.249 81 A C 1.346 178.943 177.584 0.022 0.000 1.083 81 A CA 0.259 52.314 52.037 0.030 0.000 0.768 81 A CB 0.157 19.176 19.000 0.033 0.000 1.017 81 A HN 0.335 nan 8.150 nan 0.000 0.496 82 T N -0.685 113.880 114.554 0.019 0.000 2.971 82 T HA 0.234 4.586 4.350 0.002 0.000 0.252 82 T C 1.276 175.981 174.700 0.008 0.000 1.022 82 T CA 0.291 62.398 62.100 0.012 0.000 0.980 82 T CB 0.101 68.975 68.868 0.010 0.000 1.044 82 T HN 0.710 nan 8.240 nan 0.000 0.501 83 R N 0.756 121.263 120.500 0.010 0.000 3.059 83 R HA 0.262 4.603 4.340 0.002 0.000 0.161 83 R C 0.017 176.320 176.300 0.005 0.000 0.758 83 R CA 0.777 56.879 56.100 0.003 0.000 1.064 83 R CB 0.678 30.976 30.300 -0.005 0.000 1.538 83 R HN 0.464 nan 8.270 nan 0.000 0.574 84 T N -0.912 113.653 114.554 0.019 0.000 2.909 84 T HA 0.657 5.009 4.350 0.002 0.000 0.299 84 T C -0.728 173.996 174.700 0.040 0.000 1.073 84 T CA -0.692 61.422 62.100 0.024 0.000 0.999 84 T CB 2.572 71.461 68.868 0.035 0.000 1.098 84 T HN -0.142 nan 8.240 nan 0.000 0.477 85 V N 2.061 121.997 119.914 0.037 0.000 2.531 85 V HA 0.639 4.760 4.120 0.002 0.000 0.301 85 V C -1.182 174.947 176.094 0.059 0.000 1.034 85 V CA -0.601 61.732 62.300 0.055 0.000 0.865 85 V CB 1.831 33.688 31.823 0.057 0.000 0.995 85 V HN 1.046 nan 8.190 nan 0.000 0.424 86 D N 4.222 124.669 120.400 0.078 0.000 2.542 86 D HA 0.587 5.228 4.640 0.002 0.000 0.252 86 D C -1.021 175.354 176.300 0.125 0.000 1.222 86 D CA -0.085 53.972 54.000 0.095 0.000 0.895 86 D CB 1.537 42.385 40.800 0.080 0.000 1.207 86 D HN 0.410 nan 8.370 nan 0.000 0.558 87 I N 2.001 122.675 120.570 0.173 0.000 2.465 87 I HA 0.363 4.534 4.170 0.002 0.000 0.291 87 I C -0.013 176.223 176.117 0.197 0.000 1.014 87 I CA -0.703 60.693 61.300 0.161 0.000 1.093 87 I CB 1.994 40.091 38.000 0.161 0.000 1.267 87 I HN 0.259 nan 8.210 nan 0.000 0.431 88 S N 3.323 119.100 115.700 0.128 0.000 2.542 88 S HA 0.876 5.347 4.470 0.002 0.000 0.293 88 S C -0.614 173.999 174.600 0.022 0.000 1.089 88 S CA -0.574 57.686 58.200 0.100 0.000 0.961 88 S CB 2.562 65.824 63.200 0.104 0.000 1.062 88 S HN 0.701 nan 8.310 nan 0.000 0.483 89 T N 0.623 115.167 114.554 -0.017 0.000 2.661 89 T HA 0.517 4.868 4.350 0.002 0.000 0.305 89 T C -2.160 172.499 174.700 -0.067 0.000 1.441 89 T CA -0.596 61.453 62.100 -0.086 0.000 0.999 89 T CB 1.052 69.838 68.868 -0.137 0.000 1.650 89 T HN 0.827 nan 8.240 nan 0.000 0.489 90 L N 2.600 123.784 121.223 -0.066 0.000 2.289 90 L HA 0.866 5.207 4.340 0.002 0.000 0.285 90 L C 0.473 177.432 176.870 0.149 0.000 1.049 90 L CA -0.189 54.694 54.840 0.072 0.000 0.804 90 L CB 0.639 42.794 42.059 0.160 0.000 1.195 90 L HN 0.834 nan 8.230 nan 0.000 0.428 91 A N 6.802 129.621 122.820 -0.001 0.000 2.483 91 A HA 0.474 4.796 4.320 0.002 0.000 0.238 91 A C -2.249 175.372 177.584 0.061 0.000 1.070 91 A CA -0.793 51.184 52.037 -0.101 0.000 0.770 91 A CB -0.974 17.865 19.000 -0.268 0.000 1.008 91 A HN 0.670 nan 8.150 nan 0.000 0.497 92 P HA 0.202 nan 4.420 nan 0.000 0.272 92 P C -0.333 176.968 177.300 0.003 0.000 1.230 92 P CA -0.092 62.947 63.100 -0.102 0.000 0.788 92 P CB 0.194 31.805 31.700 -0.148 0.000 0.949 93 F N 0.918 120.824 119.950 -0.073 0.000 2.589 93 F HA 0.063 4.592 4.527 0.003 0.000 0.352 93 F C -1.187 174.572 175.800 -0.069 0.000 1.168 93 F CA -0.858 56.996 58.000 -0.245 0.000 1.353 93 F CB -1.111 37.469 39.000 -0.700 0.000 1.116 93 F HN 0.217 nan 8.300 nan 0.000 0.608 94 P HA -0.005 nan 4.420 nan 0.000 0.264 94 P C -1.055 176.454 177.300 0.349 0.000 1.183 94 P CA 0.230 63.470 63.100 0.233 0.000 0.763 94 P CB 0.352 32.196 31.700 0.240 0.000 0.807 95 N N 1.133 120.043 118.700 0.350 0.000 3.102 95 N HA 0.585 5.327 4.740 0.002 0.000 0.299 95 N C 0.468 176.160 175.510 0.304 0.000 1.482 95 N CA -0.171 53.061 53.050 0.304 0.000 0.785 95 N CB 0.205 38.836 38.487 0.240 0.000 1.680 95 N HN 0.557 nan 8.380 nan 0.000 0.594 96 G N -0.028 108.885 108.800 0.189 0.000 2.582 96 G HA2 -0.188 3.773 3.960 0.002 0.000 0.288 96 G HA3 -0.188 3.773 3.960 0.002 0.000 0.288 96 G C 0.843 175.788 174.900 0.075 0.000 1.247 96 G CA 1.924 47.093 45.100 0.116 0.000 0.972 96 G HN 1.470 nan 8.290 nan 0.000 0.557 97 A N -1.033 121.764 122.820 -0.038 0.000 2.119 97 A HA 0.445 4.766 4.320 0.002 0.000 0.217 97 A C 2.159 179.681 177.584 -0.104 0.000 1.153 97 A CA 1.951 53.924 52.037 -0.106 0.000 0.692 97 A CB -0.369 18.514 19.000 -0.195 0.000 0.799 97 A HN 0.673 nan 8.150 nan 0.000 0.458 98 F N -0.404 119.576 119.950 0.051 0.000 2.102 98 F HA -0.212 4.316 4.527 0.002 0.000 0.298 98 F C 2.653 178.501 175.800 0.081 0.000 1.105 98 F CA 1.708 59.740 58.000 0.052 0.000 1.239 98 F CB -0.368 38.663 39.000 0.053 0.000 0.991 98 F HN 0.287 nan 8.300 nan 0.000 0.474 99 Q N 0.826 120.808 119.800 0.303 0.000 2.084 99 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 99 Q C 1.560 177.640 176.000 0.134 0.000 0.978 99 Q CA 1.974 57.915 55.803 0.230 0.000 0.844 99 Q CB -0.416 28.462 28.738 0.232 0.000 0.898 99 Q HN 0.262 nan 8.270 nan 0.000 0.426 100 D N -0.120 120.336 120.400 0.092 0.000 2.149 100 D HA -0.161 4.481 4.640 0.002 0.000 0.198 100 D C 1.614 177.942 176.300 0.046 0.000 0.990 100 D CA 1.505 55.533 54.000 0.046 0.000 0.839 100 D CB -0.382 40.427 40.800 0.016 0.000 0.948 100 D HN 0.436 nan 8.370 nan 0.000 0.460 101 A N 0.576 123.431 122.820 0.059 0.000 1.898 101 A HA -0.111 4.210 4.320 0.002 0.000 0.216 101 A C 2.377 180.006 177.584 0.076 0.000 1.181 101 A CA 0.793 52.865 52.037 0.058 0.000 0.620 101 A CB -0.623 18.416 19.000 0.065 0.000 0.819 101 A HN 0.181 nan 8.150 nan 0.000 0.442 102 I N -0.647 119.987 120.570 0.106 0.000 2.202 102 I HA -0.193 3.979 4.170 0.002 0.000 0.242 102 I C 2.346 178.505 176.117 0.069 0.000 1.091 102 I CA 1.004 62.367 61.300 0.105 0.000 1.368 102 I CB -0.266 37.825 38.000 0.150 0.000 1.058 102 I HN 0.147 nan 8.210 nan 0.000 0.410 103 V N 0.983 120.930 119.914 0.055 0.000 2.295 103 V HA -0.291 3.830 4.120 0.002 0.000 0.246 103 V C 2.725 178.831 176.094 0.020 0.000 1.049 103 V CA 1.992 64.306 62.300 0.024 0.000 1.024 103 V CB -1.000 30.828 31.823 0.009 0.000 0.648 103 V HN 0.490 nan 8.190 nan 0.000 0.447 104 A N 0.537 123.371 122.820 0.024 0.000 1.883 104 A HA -0.152 4.170 4.320 0.002 0.000 0.217 104 A C 2.426 180.023 177.584 0.023 0.000 1.186 104 A CA 2.156 54.205 52.037 0.019 0.000 0.624 104 A CB -1.318 17.692 19.000 0.018 0.000 0.822 104 A HN 0.540 nan 8.150 nan 0.000 0.444 105 G N -0.369 108.450 108.800 0.033 0.000 2.418 105 G HA2 -0.145 3.816 3.960 0.002 0.000 0.217 105 G HA3 -0.145 3.816 3.960 0.002 0.000 0.217 105 G C 1.559 176.476 174.900 0.029 0.000 1.158 105 G CA 1.026 46.147 45.100 0.035 0.000 0.771 105 G HN 0.439 nan 8.290 nan 0.000 0.545 106 L N -0.164 121.076 121.223 0.029 0.000 2.056 106 L HA -0.027 4.314 4.340 0.002 0.000 0.207 106 L C 2.955 179.832 176.870 0.012 0.000 1.078 106 L CA 1.160 56.013 54.840 0.021 0.000 0.749 106 L CB -0.287 41.782 42.059 0.018 0.000 0.901 106 L HN 0.165 nan 8.230 nan 0.000 0.433 107 K N -0.228 120.177 120.400 0.009 0.000 2.057 107 K HA -0.229 4.092 4.320 0.002 0.000 0.207 107 K C 2.067 178.671 176.600 0.007 0.000 1.049 107 K CA 1.392 57.682 56.287 0.004 0.000 0.931 107 K CB -0.054 32.447 32.500 0.002 0.000 0.714 107 K HN 0.095 nan 8.250 nan 0.000 0.440 108 E N 1.045 121.252 120.200 0.011 0.000 2.051 108 E HA -0.165 4.187 4.350 0.002 0.000 0.192 108 E C 1.972 178.579 176.600 0.012 0.000 0.991 108 E CA 1.679 58.086 56.400 0.012 0.000 0.799 108 E CB -0.347 29.363 29.700 0.016 0.000 0.748 108 E HN 0.090 nan 8.360 nan 0.000 0.449 109 S N -0.761 114.948 115.700 0.014 0.000 2.368 109 S HA -0.098 4.373 4.470 0.002 0.000 0.225 109 S C 2.037 176.642 174.600 0.009 0.000 1.030 109 S CA 1.458 59.666 58.200 0.014 0.000 0.999 109 S CB -0.563 62.647 63.200 0.017 0.000 0.844 109 S HN 0.440 nan 8.310 nan 0.000 0.459 110 A N 1.236 124.060 122.820 0.006 0.000 1.902 110 A HA 0.200 4.522 4.320 0.002 0.000 0.217 110 A C 2.428 180.013 177.584 0.002 0.000 1.181 110 A CA 1.812 53.851 52.037 0.002 0.000 0.623 110 A CB -1.293 17.707 19.000 -0.000 0.000 0.818 110 A HN 0.775 nan 8.150 nan 0.000 0.443 111 A N -0.404 122.418 122.820 0.003 0.000 2.015 111 A HA -0.069 4.253 4.320 0.002 0.000 0.219 111 A C 1.919 179.506 177.584 0.004 0.000 1.163 111 A CA 1.532 53.571 52.037 0.003 0.000 0.646 111 A CB -0.327 18.675 19.000 0.003 0.000 0.806 111 A HN 0.524 nan 8.150 nan 0.000 0.448 112 K N -1.212 119.191 120.400 0.005 0.000 2.525 112 K HA 0.206 4.527 4.320 0.002 0.000 0.192 112 K C 0.988 177.591 176.600 0.004 0.000 1.029 112 K CA 0.479 56.769 56.287 0.006 0.000 1.029 112 K CB -0.067 32.438 32.500 0.008 0.000 0.814 112 K HN 0.634 nan 8.250 nan 0.000 0.503 113 G N 1.164 109.966 108.800 0.003 0.000 2.159 113 G HA2 -0.202 3.760 3.960 0.002 0.000 0.227 113 G HA3 -0.202 3.760 3.960 0.002 0.000 0.227 113 G C -0.393 174.508 174.900 0.001 0.000 0.986 113 G CA -0.534 44.567 45.100 0.002 0.000 0.651 113 G HN 0.250 nan 8.290 nan 0.000 0.523 114 N N 0.703 119.404 118.700 0.002 0.000 2.524 114 N HA 0.404 5.146 4.740 0.002 0.000 0.283 114 N C -0.132 175.378 175.510 0.000 0.000 1.142 114 N CA 0.108 53.159 53.050 0.002 0.000 0.984 114 N CB 0.932 39.422 38.487 0.005 0.000 1.155 114 N HN 0.311 nan 8.380 nan 0.000 0.467 115 K N 1.940 122.339 120.400 -0.002 0.000 2.265 115 K HA 0.491 4.812 4.320 0.002 0.000 0.267 115 K C -0.536 176.062 176.600 -0.004 0.000 0.994 115 K CA -0.418 55.867 56.287 -0.004 0.000 0.860 115 K CB 1.397 33.893 32.500 -0.006 0.000 1.099 115 K HN 0.295 nan 8.250 nan 0.000 0.448 116 L N 2.689 123.909 121.223 -0.005 0.000 2.342 116 L HA 0.486 4.827 4.340 0.002 0.000 0.271 116 L C -0.303 176.561 176.870 -0.011 0.000 1.008 116 L CA -1.077 53.760 54.840 -0.004 0.000 0.818 116 L CB 1.847 43.908 42.059 0.003 0.000 1.296 116 L HN 0.400 nan 8.230 nan 0.000 0.427 117 K N 1.748 122.139 120.400 -0.015 0.000 2.159 117 K HA 0.680 5.001 4.320 0.002 0.000 0.266 117 K C -1.284 175.300 176.600 -0.028 0.000 0.975 117 K CA -0.625 55.644 56.287 -0.030 0.000 0.865 117 K CB 2.340 34.815 32.500 -0.042 0.000 1.087 117 K HN 0.217 nan 8.250 nan 0.000 0.446 118 V N 3.442 123.333 119.914 -0.037 0.000 2.623 118 V HA 0.411 4.532 4.120 0.002 0.000 0.304 118 V C -0.607 175.455 176.094 -0.054 0.000 1.054 118 V CA -0.960 61.330 62.300 -0.017 0.000 0.882 118 V CB 1.775 33.608 31.823 0.017 0.000 1.002 118 V HN 0.715 nan 8.190 nan 0.000 0.424 119 R N 4.706 125.172 120.500 -0.056 0.000 2.494 119 R HA 0.763 5.105 4.340 0.002 0.000 0.305 119 R C -1.340 175.098 176.300 0.230 0.000 0.959 119 R CA -0.654 55.394 56.100 -0.087 0.000 0.864 119 R CB 2.488 32.499 30.300 -0.481 0.000 1.159 119 R HN 0.616 nan 8.270 nan 0.000 0.446 120 I N 4.309 125.137 120.570 0.430 0.000 2.468 120 I HA 0.258 4.429 4.170 0.002 0.000 0.284 120 I C -1.189 175.301 176.117 0.621 0.000 1.038 120 I CA -0.875 60.709 61.300 0.474 0.000 1.083 120 I CB 1.795 40.043 38.000 0.412 0.000 1.223 120 I HN 0.265 nan 8.210 nan 0.000 0.443 121 L N 9.009 130.512 121.223 0.467 0.000 2.341 121 L HA 0.767 5.108 4.340 0.002 0.000 0.278 121 L C -0.594 176.297 176.870 0.036 0.000 1.005 121 L CA -0.530 54.427 54.840 0.196 0.000 0.818 121 L CB 1.859 43.872 42.059 -0.076 0.000 1.259 121 L HN 0.407 nan 8.230 nan 0.000 0.418 122 V N 1.583 121.444 119.914 -0.088 0.000 2.823 122 V HA 0.997 5.118 4.120 0.002 0.000 0.312 122 V C 0.130 176.159 176.094 -0.107 0.000 1.072 122 V CA -0.241 61.934 62.300 -0.208 0.000 0.937 122 V CB 1.374 32.827 31.823 -0.617 0.000 1.013 122 V HN 0.905 nan 8.190 nan 0.000 0.430 123 G N 1.532 110.319 108.800 -0.022 0.000 2.377 123 G HA2 0.816 4.777 3.960 0.002 0.000 0.299 123 G HA3 0.816 4.777 3.960 0.002 0.000 0.299 123 G C -0.357 174.448 174.900 -0.159 0.000 1.150 123 G CA -0.066 45.078 45.100 0.073 0.000 0.847 123 G HN 1.714 nan 8.290 nan 0.000 0.501 124 A N 0.548 123.210 122.820 -0.263 0.000 2.566 124 A HA 0.936 5.257 4.320 0.002 0.000 0.292 124 A C 0.245 177.381 177.584 -0.746 0.000 1.112 124 A CA -0.060 51.688 52.037 -0.483 0.000 0.707 124 A CB 1.143 20.008 19.000 -0.225 0.000 1.302 124 A HN 1.796 nan 8.150 nan 0.000 0.409 133 I N 1.969 122.483 120.570 -0.093 0.000 2.142 133 I HA 0.074 4.245 4.170 0.002 0.000 0.240 133 I C -0.045 176.140 176.117 0.113 0.000 1.078 133 I CA 2.521 63.853 61.300 0.052 0.000 1.343 133 I CB -0.383 37.679 38.000 0.102 0.000 1.046 133 I HN 0.311 nan 8.210 nan 0.000 0.405 134 P HA -0.178 nan 4.420 nan 0.000 0.215 134 P C 1.915 179.195 177.300 -0.033 0.000 1.157 134 P CA 2.283 65.433 63.100 0.084 0.000 0.868 134 P CB -0.288 31.566 31.700 0.258 0.000 0.788 135 S N -0.373 115.330 115.700 0.004 0.000 2.382 135 S HA -0.195 4.277 4.470 0.002 0.000 0.228 135 S C 2.036 176.603 174.600 -0.055 0.000 1.027 135 S CA 1.262 59.445 58.200 -0.027 0.000 0.991 135 S CB -0.992 62.210 63.200 0.003 0.000 0.823 135 S HN 0.119 nan 8.310 nan 0.000 0.469 136 K N 0.060 120.434 120.400 -0.043 0.000 2.025 136 K HA -0.158 4.164 4.320 0.002 0.000 0.207 136 K C 2.161 178.717 176.600 -0.074 0.000 1.049 136 K CA 1.371 57.631 56.287 -0.046 0.000 0.933 136 K CB -0.440 32.050 32.500 -0.017 0.000 0.714 136 K HN 0.455 nan 8.250 nan 0.000 0.438 137 Y N 1.771 121.920 120.300 -0.251 0.000 2.181 137 Y HA -0.213 4.338 4.550 0.003 0.000 0.288 137 Y C 2.443 178.180 175.900 -0.270 0.000 1.146 137 Y CA 1.907 59.794 58.100 -0.354 0.000 1.164 137 Y CB -0.184 37.751 38.460 -0.875 0.000 0.982 137 Y HN 0.027 nan 8.280 nan 0.000 0.515 138 R N 0.268 120.618 120.500 -0.250 0.000 2.083 138 R HA -0.183 4.158 4.340 0.002 0.000 0.237 138 R C 1.625 177.788 176.300 -0.228 0.000 1.137 138 R CA 2.182 58.141 56.100 -0.235 0.000 0.951 138 R CB -0.486 29.731 30.300 -0.140 0.000 0.851 138 R HN 0.348 nan 8.270 nan 0.000 0.434 139 D N 0.324 120.622 120.400 -0.170 0.000 2.144 139 D HA -0.179 4.462 4.640 0.002 0.000 0.199 139 D C 1.730 177.938 176.300 -0.154 0.000 0.984 139 D CA 1.030 54.951 54.000 -0.132 0.000 0.834 139 D CB -0.230 40.516 40.800 -0.089 0.000 0.955 139 D HN 0.448 nan 8.370 nan 0.000 0.465 140 E N 0.147 120.228 120.200 -0.198 0.000 2.051 140 E HA -0.168 4.183 4.350 0.002 0.000 0.192 140 E C 2.108 178.565 176.600 -0.238 0.000 0.991 140 E CA 0.498 56.783 56.400 -0.192 0.000 0.799 140 E CB -0.044 29.541 29.700 -0.192 0.000 0.748 140 E HN 0.090 nan 8.360 nan 0.000 0.449 141 L N 0.938 121.931 121.223 -0.384 0.000 2.027 141 L HA -0.121 4.220 4.340 0.002 0.000 0.206 141 L C 2.354 179.111 176.870 -0.189 0.000 1.074 141 L CA 2.018 56.656 54.840 -0.338 0.000 0.745 141 L CB -0.864 40.897 42.059 -0.497 0.000 0.898 141 L HN 0.077 nan 8.230 nan 0.000 0.433 142 T N -0.187 114.266 114.554 -0.169 0.000 2.788 142 T HA -0.151 4.200 4.350 0.002 0.000 0.268 142 T C 1.888 176.538 174.700 -0.084 0.000 1.044 142 T CA 1.290 63.326 62.100 -0.108 0.000 1.139 142 T CB -0.455 68.356 68.868 -0.096 0.000 0.867 142 T HN 0.523 nan 8.240 nan 0.000 0.454 143 A N 1.632 124.398 122.820 -0.090 0.000 1.877 143 A HA -0.097 4.224 4.320 0.002 0.000 0.216 143 A C 2.232 179.780 177.584 -0.059 0.000 1.186 143 A CA 1.522 53.519 52.037 -0.067 0.000 0.620 143 A CB -0.405 18.556 19.000 -0.066 0.000 0.822 143 A HN 0.430 nan 8.150 nan 0.000 0.443 144 K N -0.579 119.778 120.400 -0.071 0.000 2.283 144 K HA 0.086 4.408 4.320 0.002 0.000 0.202 144 K C 1.602 178.175 176.600 -0.045 0.000 1.048 144 K CA 0.795 57.049 56.287 -0.055 0.000 0.948 144 K CB -0.226 32.238 32.500 -0.061 0.000 0.742 144 K HN 0.458 nan 8.250 nan 0.000 0.458 145 L N -0.250 120.942 121.223 -0.051 0.000 2.240 145 L HA -0.001 4.340 4.340 0.002 0.000 0.211 145 L C 1.465 178.317 176.870 -0.030 0.000 1.106 145 L CA 0.479 55.297 54.840 -0.038 0.000 0.793 145 L CB -0.682 41.351 42.059 -0.042 0.000 0.927 145 L HN 0.384 nan 8.230 nan 0.000 0.446 146 G N 0.835 109.615 108.800 -0.032 0.000 2.611 146 G HA2 -0.480 3.482 3.960 0.002 0.000 0.301 146 G HA3 -0.480 3.482 3.960 0.002 0.000 0.301 146 G C 0.868 175.754 174.900 -0.023 0.000 1.233 146 G CA 0.745 45.830 45.100 -0.026 0.000 0.993 146 G HN 0.292 nan 8.290 nan 0.000 0.553 147 K N 1.067 121.457 120.400 -0.018 0.000 2.283 147 K HA 0.210 4.531 4.320 0.002 0.000 0.202 147 K C 2.852 179.444 176.600 -0.014 0.000 1.048 147 K CA 1.799 58.078 56.287 -0.015 0.000 0.948 147 K CB -0.513 31.980 32.500 -0.012 0.000 0.742 147 K HN 0.857 nan 8.250 nan 0.000 0.458 148 A N 0.953 123.764 122.820 -0.014 0.000 2.076 148 A HA -0.115 4.206 4.320 0.002 0.000 0.220 148 A C 2.200 179.774 177.584 -0.016 0.000 1.160 148 A CA 1.666 53.696 52.037 -0.013 0.000 0.653 148 A CB -0.601 18.392 19.000 -0.011 0.000 0.801 148 A HN 0.466 nan 8.150 nan 0.000 0.455 149 A N 0.591 123.398 122.820 -0.022 0.000 2.067 149 A HA -0.115 4.207 4.320 0.002 0.000 0.219 149 A C 1.915 179.486 177.584 -0.022 0.000 1.158 149 A CA 1.409 53.430 52.037 -0.027 0.000 0.661 149 A CB -0.508 18.470 19.000 -0.036 0.000 0.801 149 A HN 0.816 nan 8.150 nan 0.000 0.452 150 E N -0.178 120.011 120.200 -0.018 0.000 2.268 150 E HA -0.165 4.187 4.350 0.002 0.000 0.195 150 E C 0.391 176.984 176.600 -0.012 0.000 0.995 150 E CA 1.148 57.539 56.400 -0.014 0.000 0.836 150 E CB -0.290 29.403 29.700 -0.012 0.000 0.763 150 E HN 0.468 nan 8.360 nan 0.000 0.491 151 N N 0.449 119.142 118.700 -0.011 0.000 2.235 151 N HA 0.253 4.995 4.740 0.002 0.000 0.209 151 N C -0.614 174.890 175.510 -0.010 0.000 1.122 151 N CA 0.229 53.273 53.050 -0.009 0.000 0.845 151 N CB 0.772 39.255 38.487 -0.006 0.000 1.004 151 N HN 0.234 nan 8.380 nan 0.000 0.499 152 I N 0.231 120.793 120.570 -0.013 0.000 2.499 152 I HA 0.166 4.337 4.170 0.002 0.000 0.288 152 I C -0.498 175.608 176.117 -0.018 0.000 1.048 152 I CA -0.427 60.865 61.300 -0.014 0.000 1.062 152 I CB 2.281 40.272 38.000 -0.015 0.000 1.238 152 I HN -0.272 nan 8.210 nan 0.000 0.426 153 T N 6.920 121.463 114.554 -0.018 0.000 2.753 153 T HA 0.466 4.818 4.350 0.002 0.000 0.297 153 T C -0.566 174.117 174.700 -0.027 0.000 0.981 153 T CA -0.280 61.808 62.100 -0.020 0.000 0.956 153 T CB 0.733 69.590 68.868 -0.018 0.000 0.936 153 T HN 0.171 nan 8.240 nan 0.000 0.463 154 L N 4.654 125.858 121.223 -0.030 0.000 2.322 154 L HA 0.532 4.873 4.340 0.002 0.000 0.281 154 L C -0.501 176.338 176.870 -0.051 0.000 1.014 154 L CA -0.374 54.444 54.840 -0.035 0.000 0.815 154 L CB 1.148 43.184 42.059 -0.039 0.000 1.247 154 L HN 0.541 nan 8.230 nan 0.000 0.421 155 N N 3.672 122.341 118.700 -0.052 0.000 2.342 155 N HA 0.663 5.404 4.740 0.002 0.000 0.293 155 N C -1.612 173.962 175.510 0.107 0.000 1.026 155 N CA -0.683 52.339 53.050 -0.046 0.000 0.857 155 N CB 2.375 40.817 38.487 -0.075 0.000 1.256 155 N HN 0.309 nan 8.380 nan 0.000 0.484 156 V N 1.287 121.250 119.914 0.082 0.000 2.588 156 V HA 0.859 4.980 4.120 0.002 0.000 0.304 156 V C -0.631 175.678 176.094 0.358 0.000 1.042 156 V CA -0.598 61.870 62.300 0.280 0.000 0.877 156 V CB 1.440 33.330 31.823 0.111 0.000 0.996 156 V HN 0.811 nan 8.190 nan 0.000 0.425 157 A N 2.833 125.979 122.820 0.543 0.000 2.574 157 A HA 0.869 5.190 4.320 0.002 0.000 0.297 157 A C -0.765 177.024 177.584 0.341 0.000 1.062 157 A CA -0.492 51.808 52.037 0.438 0.000 0.686 157 A CB 2.201 21.423 19.000 0.371 0.000 1.285 157 A HN 0.784 nan 8.150 nan 0.000 0.403 158 S N 0.530 116.426 115.700 0.327 0.000 2.537 158 S HA 0.854 5.325 4.470 0.002 0.000 0.301 158 S C -0.516 174.208 174.600 0.207 0.000 1.092 158 S CA -0.352 57.959 58.200 0.185 0.000 1.048 158 S CB 0.612 63.928 63.200 0.193 0.000 1.053 158 S HN 1.564 nan 8.310 nan 0.000 0.501 159 M N 1.843 121.535 119.600 0.153 0.000 2.520 159 M HA 0.666 5.147 4.480 0.002 0.000 0.283 159 M C -1.287 175.160 176.300 0.245 0.000 1.237 159 M CA -0.326 55.112 55.300 0.230 0.000 0.885 159 M CB 1.644 34.411 32.600 0.279 0.000 1.727 159 M HN 0.297 nan 8.290 nan 0.000 0.468 160 T N 0.806 115.541 114.554 0.302 0.000 2.928 160 T HA 0.534 4.885 4.350 0.002 0.000 0.296 160 T C 0.644 175.498 174.700 0.257 0.000 1.000 160 T CA -0.155 62.136 62.100 0.318 0.000 0.989 160 T CB 1.599 70.647 68.868 0.300 0.000 1.005 160 T HN 0.927 nan 8.240 nan 0.000 0.442 161 T N -1.086 113.504 114.554 0.060 0.000 3.037 161 T HA 0.283 4.634 4.350 0.002 0.000 0.252 161 T C 0.818 175.518 174.700 -0.001 0.000 1.073 161 T CA -0.038 61.955 62.100 -0.178 0.000 1.091 161 T CB 0.306 68.811 68.868 -0.605 0.000 0.935 161 T HN 0.477 nan 8.240 nan 0.000 0.488 162 S N -0.084 115.644 115.700 0.047 0.000 2.649 162 S HA 0.428 4.899 4.470 0.002 0.000 0.274 162 S C 0.275 174.898 174.600 0.038 0.000 1.176 162 S CA -0.842 57.381 58.200 0.038 0.000 0.988 162 S CB 1.928 65.128 63.200 -0.001 0.000 1.071 162 S HN 0.320 nan 8.310 nan 0.000 0.478 163 K N 2.297 122.705 120.400 0.014 0.000 2.062 163 K HA -0.061 4.260 4.320 0.002 0.000 0.205 163 K C 1.891 178.296 176.600 -0.326 0.000 1.051 163 K CA 2.149 58.399 56.287 -0.062 0.000 0.941 163 K CB -0.430 32.059 32.500 -0.018 0.000 0.719 163 K HN 0.780 nan 8.250 nan 0.000 0.440 164 T N -2.013 112.407 114.554 -0.222 0.000 2.951 164 T HA 0.045 4.396 4.350 0.002 0.000 0.268 164 T C 1.640 176.211 174.700 -0.216 0.000 1.073 164 T CA 0.822 62.770 62.100 -0.252 0.000 1.134 164 T CB 0.020 68.838 68.868 -0.083 0.000 0.884 164 T HN 0.193 nan 8.240 nan 0.000 0.479 165 A N 0.104 122.877 122.820 -0.078 0.000 2.387 165 A HA 0.598 4.919 4.320 0.002 0.000 0.234 165 A C 0.439 178.229 177.584 0.344 0.000 1.253 165 A CA -0.766 51.421 52.037 0.249 0.000 0.894 165 A CB -0.796 18.306 19.000 0.170 0.000 0.963 165 A HN 0.452 nan 8.150 nan 0.000 0.508 166 F N -0.333 119.651 119.950 0.056 0.000 2.969 166 F HA -0.165 4.364 4.527 0.004 0.000 0.273 166 F C 0.595 175.948 175.800 -0.745 0.000 0.986 166 F CA 0.865 58.743 58.000 -0.203 0.000 0.926 166 F CB -2.102 36.793 39.000 -0.175 0.000 0.887 166 F HN 0.194 nan 8.300 nan 0.000 0.816 167 S N 0.624 116.127 115.700 -0.329 0.000 2.478 167 S HA 0.801 5.272 4.470 0.002 0.000 0.312 167 S C -0.708 173.803 174.600 -0.148 0.000 1.094 167 S CA -0.315 57.673 58.200 -0.353 0.000 1.081 167 S CB 1.118 64.266 63.200 -0.087 0.000 1.007 167 S HN 0.497 nan 8.310 nan 0.000 0.475 168 W N 2.633 123.974 121.300 0.068 0.000 2.937 168 W HA 0.517 5.178 4.660 0.002 0.000 0.360 168 W C -1.070 175.481 176.519 0.053 0.000 1.215 168 W CA -1.076 56.288 57.345 0.030 0.000 1.183 168 W CB -0.242 29.259 29.460 0.070 0.000 1.458 168 W HN 0.539 nan 8.180 nan 0.000 0.574 169 N N 0.660 119.572 118.700 0.355 0.000 2.492 169 N HA 0.066 4.808 4.740 0.002 0.000 0.262 169 N C 0.276 176.023 175.510 0.396 0.000 1.202 169 N CA 0.638 53.841 53.050 0.255 0.000 0.926 169 N CB 0.455 39.019 38.487 0.129 0.000 1.078 169 N HN 0.675 nan 8.380 nan 0.000 0.454 170 H N 1.024 120.217 119.070 0.205 0.000 3.540 170 H HA 0.128 4.686 4.556 0.003 0.000 0.259 170 H C -0.465 174.941 175.328 0.129 0.000 1.197 170 H CA -0.093 56.071 56.048 0.193 0.000 1.136 170 H CB 0.206 30.067 29.762 0.165 0.000 1.605 170 H HN 0.603 nan 8.280 nan 0.000 0.657 171 S N 1.399 117.183 115.700 0.140 0.000 2.572 171 S HA 0.240 4.711 4.470 0.002 0.000 0.279 171 S C -0.235 174.364 174.600 -0.002 0.000 1.341 171 S CA -0.415 57.843 58.200 0.096 0.000 1.043 171 S CB 1.464 64.795 63.200 0.217 0.000 0.887 171 S HN 0.303 nan 8.310 nan 0.000 0.516 172 K N 2.197 122.582 120.400 -0.025 0.000 2.575 172 K HA 0.566 4.888 4.320 0.002 0.000 0.236 172 K C -1.149 175.448 176.600 -0.005 0.000 0.976 172 K CA 0.062 56.310 56.287 -0.065 0.000 0.985 172 K CB 1.006 33.417 32.500 -0.148 0.000 1.198 172 K HN 0.637 nan 8.250 nan 0.000 0.464 173 I N 2.707 123.285 120.570 0.013 0.000 2.647 173 I HA 0.441 4.613 4.170 0.002 0.000 0.295 173 I C -1.384 174.761 176.117 0.046 0.000 1.078 173 I CA -1.395 59.921 61.300 0.027 0.000 1.048 173 I CB 1.984 39.959 38.000 -0.042 0.000 1.239 173 I HN 0.290 nan 8.210 nan 0.000 0.421 174 L N 7.583 128.846 121.223 0.067 0.000 2.415 174 L HA 0.612 4.954 4.340 0.002 0.000 0.268 174 L C -1.321 175.600 176.870 0.085 0.000 0.984 174 L CA -0.335 54.552 54.840 0.079 0.000 0.853 174 L CB 1.495 43.604 42.059 0.083 0.000 1.215 174 L HN 0.317 nan 8.230 nan 0.000 0.419 175 V N 5.257 125.215 119.914 0.075 0.000 2.459 175 V HA 0.661 4.782 4.120 0.002 0.000 0.295 175 V C -0.366 175.776 176.094 0.080 0.000 1.029 175 V CA -0.719 61.625 62.300 0.075 0.000 0.874 175 V CB 1.858 33.706 31.823 0.042 0.000 0.985 175 V HN 0.464 nan 8.190 nan 0.000 0.438 176 V N 3.342 123.306 119.914 0.083 0.000 2.487 176 V HA 0.465 4.587 4.120 0.002 0.000 0.298 176 V C 0.102 176.245 176.094 0.080 0.000 1.028 176 V CA -0.454 61.891 62.300 0.076 0.000 0.860 176 V CB 1.416 33.279 31.823 0.066 0.000 0.991 176 V HN 0.987 nan 8.190 nan 0.000 0.427 177 D N 3.679 124.127 120.400 0.079 0.000 2.983 177 D HA -0.209 4.433 4.640 0.002 0.000 0.225 177 D C 1.434 177.800 176.300 0.110 0.000 1.174 177 D CA 1.790 55.834 54.000 0.073 0.000 0.831 177 D CB -1.186 39.643 40.800 0.048 0.000 1.104 177 D HN 1.458 nan 8.370 nan 0.000 0.421 178 G N -0.338 108.571 108.800 0.181 0.000 2.212 178 G HA2 -0.428 3.533 3.960 0.002 0.000 0.267 178 G HA3 -0.428 3.533 3.960 0.002 0.000 0.267 178 G C 0.838 175.835 174.900 0.161 0.000 1.002 178 G CA 1.219 46.482 45.100 0.272 0.000 0.729 178 G HN 0.532 nan 8.290 nan 0.000 0.517 179 Q N -0.987 118.876 119.800 0.104 0.000 2.471 179 Q HA 0.241 4.583 4.340 0.002 0.000 0.241 179 Q C 1.303 177.338 176.000 0.059 0.000 0.886 179 Q CA 0.858 56.704 55.803 0.072 0.000 0.953 179 Q CB 0.707 29.477 28.738 0.054 0.000 1.108 179 Q HN 0.772 nan 8.270 nan 0.000 0.575 180 S N -0.346 115.394 115.700 0.068 0.000 2.513 180 S HA 0.840 5.311 4.470 0.002 0.000 0.299 180 S C -0.800 173.854 174.600 0.091 0.000 1.087 180 S CA -0.720 57.520 58.200 0.067 0.000 1.012 180 S CB 2.275 65.514 63.200 0.065 0.000 1.044 180 S HN 0.180 nan 8.310 nan 0.000 0.485 181 A N 2.959 125.843 122.820 0.107 0.000 2.455 181 A HA 0.751 5.072 4.320 0.002 0.000 0.300 181 A C -1.103 176.593 177.584 0.187 0.000 1.040 181 A CA -0.843 51.293 52.037 0.166 0.000 0.697 181 A CB 1.080 20.246 19.000 0.277 0.000 1.265 181 A HN 0.892 nan 8.150 nan 0.000 0.407 182 L N 1.479 122.809 121.223 0.178 0.000 2.341 182 L HA 0.824 5.166 4.340 0.002 0.000 0.278 182 L C 0.067 177.046 176.870 0.182 0.000 1.005 182 L CA -0.446 54.500 54.840 0.176 0.000 0.818 182 L CB 2.095 44.230 42.059 0.127 0.000 1.259 182 L HN 0.782 nan 8.230 nan 0.000 0.418 183 T N 1.029 115.705 114.554 0.203 0.000 2.821 183 T HA 0.850 5.202 4.350 0.002 0.000 0.306 183 T C -0.459 174.303 174.700 0.104 0.000 1.313 183 T CA 0.313 62.501 62.100 0.147 0.000 1.012 183 T CB 2.166 71.145 68.868 0.186 0.000 1.298 183 T HN 0.988 nan 8.240 nan 0.000 0.502 184 G N 0.568 109.396 108.800 0.046 0.000 2.455 184 G HA2 0.401 4.362 3.960 0.002 0.000 0.223 184 G HA3 0.401 4.362 3.960 0.002 0.000 0.223 184 G C 0.504 175.418 174.900 0.024 0.000 1.226 184 G CA 0.359 45.482 45.100 0.038 0.000 0.948 184 G HN 1.198 nan 8.290 nan 0.000 0.478 185 G N -0.530 108.307 108.800 0.061 0.000 2.986 185 G HA2 0.401 4.362 3.960 0.002 0.000 0.213 185 G HA3 0.401 4.362 3.960 0.002 0.000 0.213 185 G C 0.603 175.554 174.900 0.086 0.000 1.156 185 G CA -0.001 45.157 45.100 0.097 0.000 0.763 185 G HN 0.559 nan 8.290 nan 0.000 0.547 186 I N 2.543 123.063 120.570 -0.084 0.000 2.421 186 I HA 0.109 4.280 4.170 0.002 0.000 0.291 186 I C -0.358 175.387 176.117 -0.619 0.000 1.089 186 I CA -0.628 60.443 61.300 -0.382 0.000 1.354 186 I CB 0.463 38.230 38.000 -0.389 0.000 1.413 186 I HN -0.051 nan 8.210 nan 0.000 0.513 187 N N 4.106 122.294 118.700 -0.853 0.000 2.513 187 N HA 0.135 4.876 4.740 0.002 0.000 0.274 187 N C -0.066 174.652 175.510 -1.320 0.000 1.189 187 N CA -0.131 52.235 53.050 -1.139 0.000 0.975 187 N CB 1.381 38.701 38.487 -1.944 0.000 1.157 187 N HN 0.428 nan 8.380 nan 0.000 0.465 188 S N 1.418 116.449 115.700 -1.114 0.000 3.513 188 S HA 0.155 4.627 4.470 0.002 0.000 0.209 188 S C -0.779 173.601 174.600 -0.367 0.000 1.446 188 S CA -0.486 56.850 58.200 -1.439 0.000 1.150 188 S CB -0.426 62.323 63.200 -0.752 0.000 1.266 188 S HN 0.372 nan 8.310 nan 0.000 0.502 189 W N 2.941 124.112 121.300 -0.214 0.000 2.299 189 W HA 0.341 5.002 4.660 0.001 0.000 0.319 189 W C 1.134 177.906 176.519 0.422 0.000 1.008 189 W CA -2.337 55.115 57.345 0.177 0.000 1.384 189 W CB 0.242 29.815 29.460 0.189 0.000 1.220 189 W HN 0.430 nan 8.180 nan 0.000 0.402 190 K N 0.256 120.990 120.400 0.557 0.000 2.097 190 K HA -0.177 4.144 4.320 0.002 0.000 0.206 190 K C 0.641 177.378 176.600 0.228 0.000 1.049 190 K CA 1.699 58.214 56.287 0.380 0.000 0.933 190 K CB 0.182 32.813 32.500 0.219 0.000 0.717 190 K HN 0.081 nan 8.250 nan 0.000 0.442 191 D N 1.208 121.716 120.400 0.180 0.000 2.183 191 D HA -0.097 4.544 4.640 0.002 0.000 0.203 191 D C 1.135 177.430 176.300 -0.009 0.000 0.969 191 D CA 1.021 55.050 54.000 0.048 0.000 0.842 191 D CB -0.058 40.754 40.800 0.018 0.000 0.957 191 D HN 0.313 nan 8.370 nan 0.000 0.484 192 D N -0.931 119.529 120.400 0.100 0.000 2.240 192 D HA -0.031 4.611 4.640 0.002 0.000 0.206 192 D C 1.450 177.585 176.300 -0.275 0.000 0.963 192 D CA 0.622 54.571 54.000 -0.085 0.000 0.863 192 D CB -0.007 40.819 40.800 0.044 0.000 0.973 192 D HN 0.311 nan 8.370 nan 0.000 0.501 193 Y N -0.613 119.722 120.300 0.060 0.000 2.535 193 Y HA 0.285 4.837 4.550 0.003 0.000 0.266 193 Y C 1.896 177.762 175.900 -0.056 0.000 1.088 193 Y CA 0.249 58.370 58.100 0.035 0.000 1.285 193 Y CB 0.723 39.323 38.460 0.234 0.000 1.166 193 Y HN -0.141 nan 8.280 nan 0.000 0.525 194 L N -1.636 119.629 121.223 0.070 0.000 2.862 194 L HA 0.185 4.527 4.340 0.002 0.000 0.169 194 L C 0.172 176.979 176.870 -0.105 0.000 1.164 194 L CA 0.112 54.922 54.840 -0.050 0.000 0.858 194 L CB -0.048 41.954 42.059 -0.095 0.000 1.329 194 L HN -0.211 nan 8.230 nan 0.000 0.514 195 D N 1.400 121.749 120.400 -0.083 0.000 2.713 195 D HA 0.172 4.814 4.640 0.002 0.000 0.229 195 D C -0.532 175.674 176.300 -0.157 0.000 1.136 195 D CA 0.487 54.427 54.000 -0.100 0.000 1.010 195 D CB 0.076 40.843 40.800 -0.055 0.000 1.084 195 D HN 0.065 nan 8.370 nan 0.000 0.495 196 T N -0.951 113.466 114.554 -0.229 0.000 3.087 196 T HA 0.186 4.538 4.350 0.002 0.000 0.351 196 T C 0.735 175.200 174.700 -0.391 0.000 1.520 196 T CA -0.409 61.474 62.100 -0.361 0.000 1.111 196 T CB 0.930 69.457 68.868 -0.568 0.000 1.353 196 T HN 0.030 nan 8.240 nan 0.000 0.481 197 T N 0.636 114.992 114.554 -0.329 0.000 3.144 197 T HA 0.161 4.512 4.350 0.002 0.000 0.249 197 T C 0.696 175.048 174.700 -0.580 0.000 1.089 197 T CA 0.250 62.148 62.100 -0.336 0.000 0.989 197 T CB -0.531 68.251 68.868 -0.142 0.000 0.992 197 T HN 0.783 nan 8.240 nan 0.000 0.540 198 H N -0.337 118.265 119.070 -0.779 0.000 2.439 198 H HA 0.409 4.966 4.556 0.002 0.000 0.230 198 H C -3.260 171.602 175.328 -0.777 0.000 1.420 198 H CA -2.870 52.464 56.048 -1.189 0.000 1.305 198 H CB -0.218 29.233 29.762 -0.519 0.000 1.667 198 H HN 0.167 nan 8.280 nan 0.000 0.515 199 P HA -0.019 nan 4.420 nan 0.000 0.269 199 P C 0.684 177.868 177.300 -0.192 0.000 1.209 199 P CA -0.244 62.584 63.100 -0.452 0.000 0.776 199 P CB 1.813 33.311 31.700 -0.336 0.000 0.876 200 V N 2.913 122.615 119.914 -0.354 0.000 2.655 200 V HA 0.009 4.130 4.120 0.002 0.000 0.300 200 V C 0.962 176.977 176.094 -0.131 0.000 1.044 200 V CA 0.608 62.670 62.300 -0.396 0.000 1.095 200 V CB 0.226 31.471 31.823 -0.964 0.000 0.952 200 V HN 0.559 nan 8.190 nan 0.000 0.485 201 S N 4.087 119.751 115.700 -0.059 0.000 2.457 201 S HA 0.563 5.034 4.470 0.002 0.000 0.289 201 S C -0.362 174.022 174.600 -0.360 0.000 1.163 201 S CA -0.459 57.686 58.200 -0.092 0.000 1.078 201 S CB 0.973 64.120 63.200 -0.089 0.000 0.987 201 S HN 0.891 nan 8.310 nan 0.000 0.482 202 D N 0.446 120.733 120.400 -0.189 0.000 2.713 202 D HA 0.558 5.200 4.640 0.002 0.000 0.306 202 D C -1.746 174.653 176.300 0.166 0.000 1.299 202 D CA -0.299 53.615 54.000 -0.143 0.000 0.823 202 D CB 1.966 42.892 40.800 0.211 0.000 1.353 202 D HN 0.376 nan 8.370 nan 0.000 0.447 203 V N 1.097 121.154 119.914 0.239 0.000 2.891 203 V HA 0.508 4.629 4.120 0.002 0.000 0.304 203 V C -1.784 174.404 176.094 0.156 0.000 1.171 203 V CA -0.526 61.910 62.300 0.227 0.000 0.943 203 V CB 2.117 34.117 31.823 0.296 0.000 1.037 203 V HN 0.542 nan 8.190 nan 0.000 0.427 204 D N 3.570 124.044 120.400 0.124 0.000 2.374 204 D HA 0.751 5.392 4.640 0.002 0.000 0.239 204 D C -0.785 175.623 176.300 0.180 0.000 0.991 204 D CA -0.135 53.941 54.000 0.127 0.000 0.960 204 D CB 2.039 42.897 40.800 0.097 0.000 1.284 204 D HN 0.663 nan 8.370 nan 0.000 0.512 205 L N -1.404 119.965 121.223 0.242 0.000 2.333 205 L HA 0.956 5.297 4.340 0.002 0.000 0.269 205 L C -0.922 176.124 176.870 0.293 0.000 1.010 205 L CA -1.230 53.827 54.840 0.362 0.000 0.818 205 L CB 1.553 43.908 42.059 0.493 0.000 1.306 205 L HN 0.310 nan 8.230 nan 0.000 0.430 206 A N 3.109 126.119 122.820 0.317 0.000 2.318 206 A HA 0.860 5.182 4.320 0.002 0.000 0.317 206 A C -0.853 176.821 177.584 0.150 0.000 1.159 206 A CA -0.435 51.732 52.037 0.216 0.000 0.799 206 A CB 0.717 19.839 19.000 0.202 0.000 1.194 206 A HN 1.125 nan 8.150 nan 0.000 0.479 207 L N 0.211 121.465 121.223 0.052 0.000 2.341 207 L HA 1.022 5.363 4.340 0.002 0.000 0.254 207 L C -0.104 176.748 176.870 -0.030 0.000 1.040 207 L CA -0.429 54.377 54.840 -0.055 0.000 0.837 207 L CB 1.571 43.492 42.059 -0.231 0.000 1.425 207 L HN 0.691 nan 8.230 nan 0.000 0.414 208 T N -2.488 112.035 114.554 -0.052 0.000 2.901 208 T HA 0.993 5.344 4.350 0.002 0.000 0.293 208 T C 0.059 174.729 174.700 -0.050 0.000 1.084 208 T CA -0.254 61.831 62.100 -0.025 0.000 1.008 208 T CB 1.306 70.174 68.868 -0.000 0.000 1.170 208 T HN 2.298 nan 8.240 nan 0.000 0.509 209 G N 1.240 110.028 108.800 -0.020 0.000 2.331 209 G HA2 0.125 4.087 3.960 0.002 0.000 0.479 209 G HA3 0.125 4.087 3.960 0.002 0.000 0.479 209 G C -2.609 172.291 174.900 0.001 0.000 1.262 209 G CA -0.242 44.846 45.100 -0.020 0.000 1.029 209 G HN 0.617 nan 8.290 nan 0.000 0.487 210 P HA -0.019 nan 4.420 nan 0.000 0.217 210 P C 2.119 179.448 177.300 0.048 0.000 1.148 210 P CA 2.878 65.995 63.100 0.028 0.000 0.828 210 P CB -0.046 31.663 31.700 0.015 0.000 0.783 211 A N -0.212 122.618 122.820 0.016 0.000 2.070 211 A HA -0.073 4.248 4.320 0.002 0.000 0.220 211 A C 2.251 179.947 177.584 0.187 0.000 1.159 211 A CA 1.746 53.828 52.037 0.076 0.000 0.656 211 A CB -1.417 17.505 19.000 -0.130 0.000 0.800 211 A HN 0.209 nan 8.150 nan 0.000 0.453 212 A N -0.366 122.513 122.820 0.098 0.000 1.930 212 A HA 0.156 4.477 4.320 0.002 0.000 0.217 212 A C 2.358 179.993 177.584 0.085 0.000 1.175 212 A CA 1.704 53.824 52.037 0.139 0.000 0.627 212 A CB -1.246 17.808 19.000 0.090 0.000 0.815 212 A HN 0.684 nan 8.150 nan 0.000 0.443 213 G N -0.385 108.468 108.800 0.088 0.000 2.440 213 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 213 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 213 G C 1.785 176.662 174.900 -0.038 0.000 1.154 213 G CA 1.338 46.473 45.100 0.058 0.000 0.767 213 G HN 0.500 nan 8.290 nan 0.000 0.552 214 S N 1.196 116.950 115.700 0.090 0.000 2.383 214 S HA -0.047 4.424 4.470 0.002 0.000 0.229 214 S C 2.763 177.418 174.600 0.091 0.000 1.030 214 S CA 1.234 59.518 58.200 0.139 0.000 1.002 214 S CB -0.391 62.968 63.200 0.265 0.000 0.829 214 S HN 0.606 nan 8.310 nan 0.000 0.467 215 A N 1.614 124.461 122.820 0.045 0.000 1.898 215 A HA 0.102 4.423 4.320 0.002 0.000 0.216 215 A C 2.360 179.770 177.584 -0.290 0.000 1.181 215 A CA 1.642 53.488 52.037 -0.317 0.000 0.620 215 A CB -1.418 17.450 19.000 -0.221 0.000 0.819 215 A HN 0.519 nan 8.150 nan 0.000 0.442 216 G N -0.680 107.886 108.800 -0.391 0.000 2.422 216 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 216 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 216 G C 1.768 176.429 174.900 -0.399 0.000 1.146 216 G CA 0.861 45.575 45.100 -0.642 0.000 0.769 216 G HN 0.555 nan 8.290 nan 0.000 0.547 217 R N -1.233 119.106 120.500 -0.269 0.000 2.090 217 R HA -0.024 4.317 4.340 0.002 0.000 0.228 217 R C 2.246 178.561 176.300 0.025 0.000 1.110 217 R CA 1.006 57.099 56.100 -0.012 0.000 0.973 217 R CB -0.450 29.878 30.300 0.047 0.000 0.869 217 R HN 0.496 nan 8.270 nan 0.000 0.440 218 Y N 1.563 121.805 120.300 -0.098 0.000 2.145 218 Y HA -0.199 4.352 4.550 0.002 0.000 0.286 218 Y C 1.888 177.757 175.900 -0.052 0.000 1.145 218 Y CA 1.520 59.571 58.100 -0.082 0.000 1.148 218 Y CB -0.236 38.089 38.460 -0.224 0.000 0.981 218 Y HN -0.055 nan 8.280 nan 0.000 0.507 219 L N -0.311 120.859 121.223 -0.088 0.000 2.093 219 L HA -0.200 4.141 4.340 0.002 0.000 0.208 219 L C 2.021 178.974 176.870 0.138 0.000 1.085 219 L CA 1.347 56.192 54.840 0.008 0.000 0.755 219 L CB -0.579 41.560 42.059 0.133 0.000 0.904 219 L HN 0.164 nan 8.230 nan 0.000 0.435 220 D N -0.462 119.998 120.400 0.100 0.000 2.149 220 D HA -0.158 4.483 4.640 0.002 0.000 0.198 220 D C 2.172 178.533 176.300 0.101 0.000 0.990 220 D CA 1.558 55.643 54.000 0.142 0.000 0.839 220 D CB -0.147 40.724 40.800 0.118 0.000 0.948 220 D HN 0.219 nan 8.370 nan 0.000 0.460 221 T N 0.834 115.382 114.554 -0.011 0.000 2.708 221 T HA -0.084 4.268 4.350 0.002 0.000 0.266 221 T C 2.156 176.833 174.700 -0.038 0.000 1.037 221 T CA 0.622 62.697 62.100 -0.041 0.000 1.146 221 T CB -0.233 68.564 68.868 -0.119 0.000 0.865 221 T HN 0.150 nan 8.240 nan 0.000 0.435 222 L N -1.337 119.794 121.223 -0.154 0.000 2.056 222 L HA -0.045 4.297 4.340 0.002 0.000 0.207 222 L C 2.410 179.295 176.870 0.026 0.000 1.078 222 L CA 1.375 56.140 54.840 -0.125 0.000 0.749 222 L CB -0.498 41.390 42.059 -0.285 0.000 0.901 222 L HN 0.365 nan 8.230 nan 0.000 0.433 223 W N 0.109 121.440 121.300 0.052 0.000 2.518 223 W HA -0.100 4.562 4.660 0.003 0.000 0.273 223 W C 2.650 179.207 176.519 0.063 0.000 1.247 223 W CA 1.039 58.434 57.345 0.084 0.000 1.288 223 W CB -0.328 29.173 29.460 0.068 0.000 1.107 223 W HN -0.004 nan 8.180 nan 0.000 0.586 224 T N -0.668 114.042 114.554 0.261 0.000 2.746 224 T HA -0.283 4.069 4.350 0.002 0.000 0.267 224 T C 1.177 175.953 174.700 0.127 0.000 1.039 224 T CA 1.688 63.882 62.100 0.157 0.000 1.142 224 T CB -0.677 68.262 68.868 0.118 0.000 0.866 224 T HN 0.352 nan 8.240 nan 0.000 0.444 225 W N 1.662 122.958 121.300 -0.008 0.000 2.358 225 W HA -0.159 4.503 4.660 0.003 0.000 0.303 225 W C 2.304 178.795 176.519 -0.046 0.000 1.208 225 W CA 1.483 58.808 57.345 -0.034 0.000 1.274 225 W CB -0.661 28.767 29.460 -0.053 0.000 1.138 225 W HN 0.092 nan 8.180 nan 0.000 0.515 226 T N -0.038 114.578 114.554 0.102 0.000 2.708 226 T HA -0.266 4.085 4.350 0.002 0.000 0.266 226 T C 1.724 176.285 174.700 -0.233 0.000 1.037 226 T CA 1.850 63.883 62.100 -0.112 0.000 1.146 226 T CB -0.987 67.813 68.868 -0.114 0.000 0.865 226 T HN 0.224 nan 8.240 nan 0.000 0.435 227 c N 1.296 119.848 118.600 -0.080 0.000 2.440 227 c HA -0.040 4.531 4.570 0.002 0.000 0.278 227 c C 2.881 176.824 174.090 -0.245 0.000 1.295 227 c CA 0.400 56.638 56.329 -0.152 0.000 1.738 227 c CB -1.163 41.320 42.510 -0.045 0.000 1.987 227 c HN 0.602 nan 8.230 nan 0.000 0.492 228 Q N 0.479 120.119 119.800 -0.267 0.000 2.226 228 Q HA -0.080 4.262 4.340 0.002 0.000 0.204 228 Q C 1.219 176.978 176.000 -0.401 0.000 0.975 228 Q CA 0.968 56.592 55.803 -0.298 0.000 0.866 228 Q CB -0.091 28.475 28.738 -0.286 0.000 0.915 228 Q HN 0.708 nan 8.270 nan 0.000 0.440 229 N N 0.353 118.699 118.700 -0.589 0.000 2.234 229 N HA 0.015 4.757 4.740 0.002 0.000 0.227 229 N C 0.631 175.883 175.510 -0.430 0.000 1.151 229 N CA 0.060 52.746 53.050 -0.607 0.000 0.865 229 N CB 0.515 38.350 38.487 -1.087 0.000 1.066 229 N HN 0.310 nan 8.380 nan 0.000 0.515 230 K N -0.294 119.900 120.400 -0.344 0.000 2.365 230 K HA 0.114 4.436 4.320 0.002 0.000 0.199 230 K C 1.069 177.537 176.600 -0.220 0.000 1.045 230 K CA 1.005 57.132 56.287 -0.267 0.000 0.962 230 K CB 0.139 32.437 32.500 -0.337 0.000 0.759 230 K HN -0.183 nan 8.250 nan 0.000 0.469 231 S N 0.582 116.151 115.700 -0.218 0.000 2.556 231 S HA 0.009 4.480 4.470 0.002 0.000 0.216 231 S C 0.055 174.532 174.600 -0.205 0.000 0.970 231 S CA -0.448 57.645 58.200 -0.180 0.000 0.912 231 S CB -0.179 62.941 63.200 -0.134 0.000 0.790 231 S HN 0.449 nan 8.310 nan 0.000 0.504 232 N N 1.549 120.105 118.700 -0.239 0.000 2.469 232 N HA 0.271 5.012 4.740 0.002 0.000 0.239 232 N C 0.894 176.215 175.510 -0.315 0.000 1.053 232 N CA -0.131 52.787 53.050 -0.221 0.000 0.937 232 N CB 0.236 38.615 38.487 -0.181 0.000 1.163 232 N HN 0.113 nan 8.380 nan 0.000 0.509 233 I N 2.688 123.039 120.570 -0.365 0.000 2.264 233 I HA -0.277 3.895 4.170 0.002 0.000 0.248 233 I C 2.308 178.193 176.117 -0.386 0.000 1.111 233 I CA 0.971 61.888 61.300 -0.638 0.000 1.382 233 I CB -0.231 37.516 38.000 -0.422 0.000 1.060 233 I HN 0.612 nan 8.210 nan 0.000 0.418 234 A N -0.353 122.396 122.820 -0.119 0.000 2.070 234 A HA -0.139 4.182 4.320 0.002 0.000 0.220 234 A C 2.396 180.014 177.584 0.058 0.000 1.159 234 A CA 2.088 54.143 52.037 0.029 0.000 0.656 234 A CB -0.315 18.710 19.000 0.042 0.000 0.800 234 A HN 0.425 nan 8.150 nan 0.000 0.453 235 S N -2.189 113.499 115.700 -0.020 0.000 2.566 235 S HA 0.330 4.802 4.470 0.002 0.000 0.234 235 S C 0.186 174.828 174.600 0.071 0.000 1.075 235 S CA 0.319 58.579 58.200 0.100 0.000 0.926 235 S CB 0.618 63.868 63.200 0.084 0.000 0.811 235 S HN 0.173 nan 8.310 nan 0.000 0.518 236 V N 1.524 121.338 119.914 -0.166 0.000 2.808 236 V HA 0.428 4.550 4.120 0.002 0.000 0.308 236 V C -2.050 173.817 176.094 -0.379 0.000 1.099 236 V CA -0.795 61.430 62.300 -0.125 0.000 0.920 236 V CB 1.778 33.520 31.823 -0.134 0.000 1.014 236 V HN 0.466 nan 8.190 nan 0.000 0.425 237 W N 4.631 126.021 121.300 0.150 0.000 2.411 237 W HA 0.711 5.372 4.660 0.002 0.000 0.317 237 W C -0.736 175.939 176.519 0.261 0.000 1.030 237 W CA -0.531 56.918 57.345 0.174 0.000 1.239 237 W CB 1.565 31.109 29.460 0.141 0.000 1.304 237 W HN 0.500 nan 8.180 nan 0.000 0.437 238 F N 3.095 123.205 119.950 0.266 0.000 2.520 238 F HA 0.854 5.382 4.527 0.002 0.000 0.322 238 F C -0.640 175.294 175.800 0.224 0.000 1.103 238 F CA -1.122 57.020 58.000 0.238 0.000 0.926 238 F CB 1.238 40.337 39.000 0.165 0.000 1.154 238 F HN 0.382 nan 8.300 nan 0.000 0.453 239 A N 4.156 126.586 122.820 -0.651 0.000 2.455 239 A HA 0.932 5.253 4.320 0.002 0.000 0.300 239 A C -1.711 175.423 177.584 -0.750 0.000 1.040 239 A CA -0.185 51.551 52.037 -0.501 0.000 0.697 239 A CB 1.163 20.064 19.000 -0.165 0.000 1.265 239 A HN 1.410 nan 8.150 nan 0.000 0.407 240 A N 1.024 123.571 122.820 -0.456 0.000 2.423 240 A HA 0.870 5.191 4.320 0.002 0.000 0.304 240 A C 0.343 177.867 177.584 -0.099 0.000 1.104 240 A CA 0.071 51.958 52.037 -0.249 0.000 0.757 240 A CB 0.991 19.955 19.000 -0.059 0.000 1.313 240 A HN 2.105 nan 8.150 nan 0.000 0.423 241 S N 0.597 116.259 115.700 -0.063 0.000 2.593 241 S HA 0.520 4.992 4.470 0.002 0.000 0.269 241 S C 1.152 175.744 174.600 -0.013 0.000 1.334 241 S CA 0.227 58.403 58.200 -0.040 0.000 1.015 241 S CB 0.351 63.528 63.200 -0.037 0.000 0.912 241 S HN 2.619 nan 8.310 nan 0.000 0.541 242 G N 2.469 111.263 108.800 -0.011 0.000 2.660 242 G HA2 -0.351 3.610 3.960 0.002 0.000 0.338 242 G HA3 -0.351 3.610 3.960 0.002 0.000 0.338 242 G C 0.327 175.238 174.900 0.018 0.000 1.336 242 G CA 0.683 45.784 45.100 0.002 0.000 0.990 242 G HN 0.857 nan 8.290 nan 0.000 0.537 243 N N 2.018 120.732 118.700 0.022 0.000 2.279 243 N HA 0.459 5.200 4.740 0.002 0.000 0.226 243 N C 0.669 176.208 175.510 0.048 0.000 1.126 243 N CA 0.654 53.725 53.050 0.035 0.000 0.846 243 N CB 0.461 38.962 38.487 0.024 0.000 1.050 243 N HN 0.868 nan 8.380 nan 0.000 0.502 244 A N 0.168 123.020 122.820 0.053 0.000 2.425 244 A HA 0.589 4.910 4.320 0.002 0.000 0.249 244 A C 1.043 178.702 177.584 0.126 0.000 1.084 244 A CA -0.170 51.906 52.037 0.065 0.000 0.781 244 A CB 0.205 19.233 19.000 0.047 0.000 1.019 244 A HN 0.213 nan 8.150 nan 0.000 0.490 245 G N -0.608 108.253 108.800 0.102 0.000 2.557 245 G HA2 0.411 4.372 3.960 0.002 0.000 0.292 245 G HA3 0.411 4.372 3.960 0.002 0.000 0.292 245 G C 0.093 175.092 174.900 0.165 0.000 1.237 245 G CA -0.304 44.862 45.100 0.110 0.000 0.978 245 G HN 1.009 nan 8.290 nan 0.000 0.498 246 c N 0.229 118.841 118.600 0.020 0.000 2.644 246 c HA 0.500 5.072 4.570 0.002 0.000 0.417 246 c C 0.755 174.830 174.090 -0.026 0.000 1.304 246 c CA -0.251 56.041 56.329 -0.062 0.000 2.035 246 c CB -0.953 41.279 42.510 -0.463 0.000 2.673 246 c HN 0.543 nan 8.230 nan 0.000 0.602 247 M N 8.440 128.009 119.600 -0.052 0.000 2.325 247 M HA 0.233 4.714 4.480 0.002 0.000 0.305 247 M C -1.472 174.780 176.300 -0.081 0.000 1.047 247 M CA -1.358 53.883 55.300 -0.099 0.000 0.981 247 M CB 1.256 33.752 32.600 -0.174 0.000 1.307 247 M HN 0.584 nan 8.290 nan 0.000 0.418 248 P HA -0.079 nan 4.420 nan 0.000 0.219 248 P C 0.670 178.024 177.300 0.090 0.000 1.150 248 P CA 1.409 64.577 63.100 0.114 0.000 0.814 248 P CB -0.017 31.730 31.700 0.077 0.000 0.787 249 T N -4.972 109.600 114.554 0.031 0.000 3.448 249 T HA 0.313 4.664 4.350 0.002 0.000 0.271 249 T C 1.171 175.876 174.700 0.009 0.000 1.002 249 T CA -0.461 61.662 62.100 0.038 0.000 0.995 249 T CB -0.679 68.209 68.868 0.032 0.000 1.153 249 T HN -0.143 nan 8.240 nan 0.000 0.510 250 M N 0.879 120.464 119.600 -0.025 0.000 2.108 250 M HA -0.240 4.241 4.480 0.002 0.000 0.257 250 M C 2.124 178.422 176.300 -0.005 0.000 1.071 250 M CA 2.244 57.519 55.300 -0.042 0.000 1.093 250 M CB -0.324 32.215 32.600 -0.100 0.000 1.345 250 M HN 0.650 nan 8.290 nan 0.000 0.403 251 H N 0.088 119.142 119.070 -0.027 0.000 2.299 251 H HA -0.161 4.397 4.556 0.003 0.000 0.302 251 H C 2.060 177.387 175.328 -0.001 0.000 1.078 251 H CA 2.582 58.627 56.048 -0.006 0.000 1.323 251 H CB -0.187 29.582 29.762 0.012 0.000 1.381 251 H HN 0.381 nan 8.280 nan 0.000 0.498 252 K N -0.209 120.165 120.400 -0.043 0.000 2.063 252 K HA -0.164 4.158 4.320 0.002 0.000 0.208 252 K C 1.246 177.782 176.600 -0.107 0.000 1.048 252 K CA 2.003 58.245 56.287 -0.075 0.000 0.928 252 K CB 0.011 32.520 32.500 0.015 0.000 0.713 252 K HN 0.377 nan 8.250 nan 0.000 0.442 253 D N -0.783 119.571 120.400 -0.077 0.000 2.277 253 D HA -0.049 4.593 4.640 0.002 0.000 0.208 253 D C 1.235 177.487 176.300 -0.080 0.000 0.962 253 D CA 1.137 55.099 54.000 -0.062 0.000 0.865 253 D CB 0.317 41.092 40.800 -0.042 0.000 0.939 253 D HN 0.287 nan 8.370 nan 0.000 0.510 254 T N -0.430 114.056 114.554 -0.113 0.000 2.987 254 T HA 0.114 4.465 4.350 0.002 0.000 0.248 254 T C 0.688 175.315 174.700 -0.122 0.000 0.997 254 T CA -0.243 61.800 62.100 -0.096 0.000 1.013 254 T CB 0.696 69.522 68.868 -0.070 0.000 1.077 254 T HN -0.049 nan 8.240 nan 0.000 0.483 255 N N 2.036 120.600 118.700 -0.226 0.000 2.430 255 N HA 0.443 5.184 4.740 0.002 0.000 0.298 255 N C -2.939 172.447 175.510 -0.206 0.000 1.130 255 N CA -1.780 51.133 53.050 -0.228 0.000 0.894 255 N CB 1.006 39.291 38.487 -0.337 0.000 1.209 255 N HN 0.028 nan 8.380 nan 0.000 0.503 256 P HA 0.073 nan 4.420 nan 0.000 0.268 256 P C 0.718 177.986 177.300 -0.053 0.000 1.204 256 P CA -0.092 62.970 63.100 -0.064 0.000 0.768 256 P CB 1.184 32.869 31.700 -0.025 0.000 0.842 257 K N 2.496 122.875 120.400 -0.034 0.000 2.074 257 K HA -0.111 4.210 4.320 0.002 0.000 0.209 257 K C 0.445 177.067 176.600 0.038 0.000 1.048 257 K CA 1.353 57.642 56.287 0.003 0.000 0.926 257 K CB -0.158 32.342 32.500 -0.000 0.000 0.713 257 K HN 0.587 nan 8.250 nan 0.000 0.444 258 A N 1.146 123.980 122.820 0.023 0.000 2.267 258 A HA 0.396 4.718 4.320 0.002 0.000 0.315 258 A C -0.573 177.031 177.584 0.034 0.000 1.297 258 A CA -0.654 51.402 52.037 0.032 0.000 0.865 258 A CB 1.177 20.187 19.000 0.017 0.000 1.165 258 A HN 0.239 nan 8.150 nan 0.000 0.513 259 S N 3.406 119.139 115.700 0.056 0.000 2.573 259 S HA 0.308 4.779 4.470 0.002 0.000 0.277 259 S C -2.156 172.461 174.600 0.029 0.000 1.346 259 S CA -0.407 57.824 58.200 0.052 0.000 1.034 259 S CB -0.180 63.066 63.200 0.076 0.000 0.879 259 S HN 0.660 nan 8.310 nan 0.000 0.528 260 P HA 0.231 nan 4.420 nan 0.000 0.269 260 P C -0.864 176.441 177.300 0.008 0.000 1.215 260 P CA -0.296 62.812 63.100 0.013 0.000 0.780 260 P CB 0.250 31.957 31.700 0.012 0.000 0.898 261 A N 1.785 124.606 122.820 0.002 0.000 2.371 261 A HA 0.456 4.777 4.320 0.002 0.000 0.257 261 A C 1.014 178.594 177.584 -0.007 0.000 1.089 261 A CA 0.406 52.439 52.037 -0.006 0.000 0.794 261 A CB -0.246 18.749 19.000 -0.008 0.000 1.029 261 A HN 0.655 nan 8.150 nan 0.000 0.488 262 T N -1.478 113.067 114.554 -0.015 0.000 3.009 262 T HA 0.547 4.899 4.350 0.002 0.000 0.267 262 T C 0.674 175.362 174.700 -0.020 0.000 0.942 262 T CA 0.687 62.779 62.100 -0.014 0.000 0.883 262 T CB 0.037 68.896 68.868 -0.014 0.000 1.192 262 T HN 1.763 nan 8.240 nan 0.000 0.524 263 G N 1.902 110.685 108.800 -0.029 0.000 2.500 263 G HA2 0.423 4.385 3.960 0.002 0.000 0.299 263 G HA3 0.423 4.385 3.960 0.002 0.000 0.299 263 G C -1.228 173.650 174.900 -0.038 0.000 1.242 263 G CA -0.121 44.958 45.100 -0.034 0.000 0.859 263 G HN 0.233 nan 8.290 nan 0.000 0.481 264 N N -0.803 117.870 118.700 -0.045 0.000 2.238 264 N HA 0.206 4.947 4.740 0.002 0.000 0.235 264 N C -0.404 175.071 175.510 -0.059 0.000 1.209 264 N CA -0.125 52.899 53.050 -0.042 0.000 0.879 264 N CB 0.999 39.468 38.487 -0.030 0.000 1.136 264 N HN 0.338 nan 8.380 nan 0.000 0.517 265 V N 2.758 122.621 119.914 -0.084 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 -1.367 60.864 62.300 -0.115 0.000 0.955 265 V CB 1.336 33.058 31.823 -0.170 0.000 0.988 265 V HN 0.179 nan 8.190 nan 0.000 0.471 266 P HA 0.461 nan 4.420 nan 0.000 0.284 266 P C -1.097 176.132 177.300 -0.118 0.000 1.253 266 P CA -0.313 62.736 63.100 -0.085 0.000 0.800 266 P CB 1.867 33.532 31.700 -0.058 0.000 0.961 267 V N 4.287 124.149 119.914 -0.087 0.000 2.808 267 V HA 0.386 4.507 4.120 0.002 0.000 0.308 267 V C 0.044 176.142 176.094 0.007 0.000 1.099 267 V CA -0.576 61.670 62.300 -0.090 0.000 0.920 267 V CB 2.375 34.109 31.823 -0.148 0.000 1.014 267 V HN 0.402 nan 8.190 nan 0.000 0.425 268 I N 3.515 124.104 120.570 0.032 0.000 2.330 268 I HA 0.629 4.800 4.170 0.002 0.000 0.289 268 I C 0.583 176.776 176.117 0.127 0.000 1.001 268 I CA -0.476 60.890 61.300 0.109 0.000 1.193 268 I CB 1.708 39.764 38.000 0.093 0.000 1.345 268 I HN 0.743 nan 8.210 nan 0.000 0.461 269 A N 6.480 129.408 122.820 0.180 0.000 2.409 269 A HA 0.616 4.938 4.320 0.002 0.000 0.262 269 A C -0.544 177.015 177.584 -0.042 0.000 1.113 269 A CA -0.235 51.817 52.037 0.026 0.000 0.790 269 A CB 0.986 20.136 19.000 0.250 0.000 1.046 269 A HN 0.532 nan 8.150 nan 0.000 0.496 270 V N 2.276 121.976 119.914 -0.358 0.000 2.851 270 V HA 0.801 4.923 4.120 0.002 0.000 0.307 270 V C 0.188 176.076 176.094 -0.343 0.000 1.129 270 V CA 0.546 62.751 62.300 -0.159 0.000 0.932 270 V CB 2.100 33.881 31.823 -0.070 0.000 1.024 270 V HN 1.523 nan 8.190 nan 0.000 0.426 271 G N 3.170 111.902 108.800 -0.113 0.000 3.086 271 G HA2 0.897 4.858 3.960 0.002 0.000 0.282 271 G HA3 0.897 4.858 3.960 0.002 0.000 0.282 271 G C -0.369 174.552 174.900 0.035 0.000 1.343 271 G CA -0.392 44.636 45.100 -0.120 0.000 0.895 271 G HN 1.464 nan 8.290 nan 0.000 0.557 272 G N -1.535 107.341 108.800 0.127 0.000 2.718 272 G HA2 0.488 4.450 3.960 0.002 0.000 0.295 272 G HA3 0.488 4.450 3.960 0.002 0.000 0.295 272 G C -0.123 174.868 174.900 0.152 0.000 1.421 272 G CA -0.633 44.517 45.100 0.084 0.000 0.902 272 G HN 0.540 nan 8.290 nan 0.000 0.501 273 L N 1.487 122.723 121.223 0.022 0.000 2.607 273 L HA 0.288 4.630 4.340 0.002 0.000 0.228 273 L C 1.890 178.709 176.870 -0.085 0.000 1.123 273 L CA 0.597 55.418 54.840 -0.032 0.000 0.890 273 L CB -0.545 41.477 42.059 -0.062 0.000 1.103 273 L HN 1.067 nan 8.230 nan 0.000 0.468 274 G N 0.767 109.533 108.800 -0.056 0.000 2.574 274 G HA2 -0.287 3.675 3.960 0.002 0.000 0.286 274 G HA3 -0.287 3.675 3.960 0.002 0.000 0.286 274 G C -0.208 174.716 174.900 0.040 0.000 1.212 274 G CA -0.101 45.020 45.100 0.035 0.000 0.979 274 G HN 0.005 nan 8.290 nan 0.000 0.557 275 V N 0.383 120.313 119.914 0.027 0.000 2.638 275 V HA 0.699 4.820 4.120 0.002 0.000 0.306 275 V C 1.116 177.159 176.094 -0.085 0.000 1.052 275 V CA 1.001 63.304 62.300 0.005 0.000 0.885 275 V CB 0.758 32.605 31.823 0.040 0.000 0.999 275 V HN 2.826 nan 8.190 nan 0.000 0.424 276 G N 3.459 112.206 108.800 -0.089 0.000 2.201 276 G HA2 -0.182 3.779 3.960 0.002 0.000 0.212 276 G HA3 -0.182 3.779 3.960 0.002 0.000 0.212 276 G C 0.476 175.273 174.900 -0.172 0.000 0.994 276 G CA 0.357 45.403 45.100 -0.090 0.000 0.644 276 G HN 0.570 nan 8.290 nan 0.000 0.508 277 I N -0.300 120.092 120.570 -0.298 0.000 2.685 277 I HA 0.350 4.522 4.170 0.002 0.000 0.251 277 I C 1.055 177.149 176.117 -0.037 0.000 1.102 277 I CA 0.902 61.993 61.300 -0.349 0.000 1.442 277 I CB 0.355 38.058 38.000 -0.495 0.000 1.194 277 I HN 0.063 nan 8.210 nan 0.000 0.448 278 K N 1.166 121.535 120.400 -0.051 0.000 2.513 278 K HA 0.105 4.426 4.320 0.002 0.000 0.251 278 K C -0.390 176.201 176.600 -0.015 0.000 0.939 278 K CA -0.396 55.889 56.287 -0.003 0.000 0.793 278 K CB 1.649 34.150 32.500 0.002 0.000 1.241 278 K HN 0.058 nan 8.250 nan 0.000 0.431 279 D N 2.489 122.892 120.400 0.004 0.000 2.305 279 D HA -0.019 4.622 4.640 0.002 0.000 0.206 279 D C 0.390 176.694 176.300 0.008 0.000 0.974 279 D CA 0.324 54.327 54.000 0.003 0.000 0.871 279 D CB 0.603 41.407 40.800 0.007 0.000 0.947 279 D HN 0.118 nan 8.370 nan 0.000 0.516 280 V N 0.368 120.289 119.914 0.011 0.000 3.167 280 V HA 0.185 4.307 4.120 0.002 0.000 0.293 280 V C -2.079 174.030 176.094 0.024 0.000 1.379 280 V CA -0.919 61.393 62.300 0.020 0.000 1.019 280 V CB 2.428 34.269 31.823 0.029 0.000 1.115 280 V HN -0.025 nan 8.190 nan 0.000 0.442 281 D N 6.387 126.807 120.400 0.033 0.000 2.365 281 D HA 0.433 5.074 4.640 0.002 0.000 0.237 281 D C -1.415 174.914 176.300 0.048 0.000 1.190 281 D CA -2.029 51.997 54.000 0.043 0.000 0.867 281 D CB 1.898 42.730 40.800 0.054 0.000 1.050 281 D HN 0.380 nan 8.370 nan 0.000 0.491 282 P HA -0.107 nan 4.420 nan 0.000 0.226 282 P C 0.687 178.012 177.300 0.042 0.000 1.153 282 P CA 0.601 63.724 63.100 0.038 0.000 0.777 282 P CB 0.355 32.073 31.700 0.030 0.000 0.794 283 K N -0.285 120.144 120.400 0.048 0.000 2.365 283 K HA 0.083 4.405 4.320 0.002 0.000 0.197 283 K C 1.136 177.774 176.600 0.064 0.000 1.042 283 K CA 0.219 56.537 56.287 0.052 0.000 0.987 283 K CB -0.566 31.965 32.500 0.052 0.000 0.779 283 K HN 0.075 nan 8.250 nan 0.000 0.484 284 S N 1.572 117.317 115.700 0.075 0.000 2.548 284 S HA 0.099 4.571 4.470 0.002 0.000 0.277 284 S C 0.777 175.439 174.600 0.103 0.000 1.315 284 S CA -0.230 58.030 58.200 0.099 0.000 1.050 284 S CB 0.528 63.799 63.200 0.117 0.000 0.918 284 S HN 0.415 nan 8.310 nan 0.000 0.497 285 T N 2.962 117.585 114.554 0.115 0.000 3.228 285 T HA 0.263 4.614 4.350 0.002 0.000 0.278 285 T C 0.091 174.870 174.700 0.131 0.000 1.014 285 T CA -0.487 61.670 62.100 0.095 0.000 0.904 285 T CB -0.494 68.413 68.868 0.065 0.000 1.110 285 T HN 0.471 nan 8.240 nan 0.000 0.541 286 F N 3.823 123.774 119.950 0.001 0.000 2.602 286 F HA 0.387 4.915 4.527 0.002 0.000 0.385 286 F C 0.140 175.937 175.800 -0.006 0.000 1.063 286 F CA -0.827 57.169 58.000 -0.007 0.000 1.233 286 F CB 0.303 39.295 39.000 -0.013 0.000 1.067 286 F HN 0.028 nan 8.300 nan 0.000 0.564 287 R N 7.153 127.363 120.500 -0.483 0.000 2.545 287 R HA 0.302 4.644 4.340 0.002 0.000 0.289 287 R C -2.670 173.252 176.300 -0.629 0.000 1.327 287 R CA -1.574 54.224 56.100 -0.504 0.000 1.040 287 R CB 0.847 31.020 30.300 -0.211 0.000 1.176 287 R HN 0.476 nan 8.270 nan 0.000 0.518 288 P HA 0.255 nan 4.420 nan 0.000 0.277 288 P C -0.702 176.443 177.300 -0.260 0.000 1.240 288 P CA -0.529 62.211 63.100 -0.601 0.000 0.798 288 P CB 1.047 32.406 31.700 -0.569 0.000 0.979 289 D N 1.261 121.581 120.400 -0.135 0.000 2.338 289 D HA 0.188 4.830 4.640 0.002 0.000 0.255 289 D C 0.625 176.892 176.300 -0.054 0.000 1.237 289 D CA 0.095 54.050 54.000 -0.076 0.000 0.883 289 D CB 0.053 40.830 40.800 -0.038 0.000 1.087 289 D HN 0.220 nan 8.370 nan 0.000 0.485 295 T N 1.304 115.857 114.554 -0.002 0.000 2.758 295 T HA 0.329 4.681 4.350 0.002 0.000 0.281 295 T C 1.393 176.089 174.700 -0.007 0.000 0.963 295 T CA 1.049 63.145 62.100 -0.007 0.000 1.201 295 T CB 0.052 68.919 68.868 -0.002 0.000 0.906 295 T HN 0.575 nan 8.240 nan 0.000 0.528 296 A N 5.074 127.878 122.820 -0.026 0.000 3.069 296 A HA 0.131 4.453 4.320 0.002 0.000 0.201 296 A C 1.265 178.840 177.584 -0.015 0.000 0.834 296 A CA 1.713 53.722 52.037 -0.046 0.000 1.140 296 A CB -1.015 17.943 19.000 -0.070 0.000 0.712 296 A HN 1.969 nan 8.150 nan 0.000 0.519 297 S N -2.804 112.888 115.700 -0.014 0.000 2.596 297 S HA 0.067 4.539 4.470 0.002 0.000 0.342 297 S C -0.826 173.768 174.600 -0.010 0.000 0.950 297 S CA 0.507 58.719 58.200 0.020 0.000 1.312 297 S CB -0.948 62.301 63.200 0.082 0.000 1.482 297 S HN 1.613 nan 8.310 nan 0.000 0.426 298 D N 0.041 120.460 120.400 0.032 0.000 2.894 298 D HA 0.311 4.953 4.640 0.002 0.000 0.248 298 D C 0.830 177.111 176.300 -0.031 0.000 1.291 298 D CA 0.390 54.398 54.000 0.013 0.000 0.840 298 D CB 0.418 41.247 40.800 0.048 0.000 1.044 298 D HN 0.569 nan 8.370 nan 0.000 0.484 299 T N -0.548 113.873 114.554 -0.222 0.000 3.009 299 T HA -0.006 4.346 4.350 0.002 0.000 0.258 299 T C 0.743 175.317 174.700 -0.210 0.000 1.063 299 T CA 0.427 62.273 62.100 -0.423 0.000 1.139 299 T CB -0.021 68.293 68.868 -0.923 0.000 0.890 299 T HN 0.028 nan 8.240 nan 0.000 0.471 300 K N 1.889 122.203 120.400 -0.144 0.000 2.231 300 K HA 0.221 4.542 4.320 0.002 0.000 0.275 300 K C 1.502 178.072 176.600 -0.050 0.000 1.105 300 K CA -0.471 55.766 56.287 -0.084 0.000 0.931 300 K CB 0.039 32.498 32.500 -0.068 0.000 1.296 300 K HN 0.500 nan 8.250 nan 0.000 0.446 301 c N 1.915 120.491 118.600 -0.041 0.000 2.435 301 c HA 0.077 4.648 4.570 0.002 0.000 0.279 301 c C 1.082 175.163 174.090 -0.014 0.000 1.321 301 c CA -0.402 55.912 56.329 -0.025 0.000 1.752 301 c CB -0.521 41.974 42.510 -0.025 0.000 1.959 301 c HN 0.363 nan 8.230 nan 0.000 0.500 305 G N 1.463 110.282 108.800 0.031 0.000 2.813 305 G HA2 0.309 4.271 3.960 0.002 0.000 0.209 305 G HA3 0.309 4.271 3.960 0.002 0.000 0.209 305 G C 0.558 175.500 174.900 0.070 0.000 1.150 305 G CA 0.175 45.302 45.100 0.045 0.000 0.785 305 G HN 0.494 nan 8.290 nan 0.000 0.535 306 L N 1.150 122.416 121.223 0.072 0.000 2.367 306 L HA 0.222 4.564 4.340 0.002 0.000 0.275 306 L C 0.218 177.156 176.870 0.113 0.000 1.129 306 L CA -0.850 54.056 54.840 0.111 0.000 0.839 306 L CB 0.761 42.879 42.059 0.097 0.000 1.133 306 L HN 0.151 nan 8.230 nan 0.000 0.453 307 H N 2.762 121.859 119.070 0.044 0.000 2.800 307 H HA 0.087 4.644 4.556 0.003 0.000 0.291 307 H C -0.647 174.642 175.328 -0.065 0.000 1.076 307 H CA -0.325 55.700 56.048 -0.038 0.000 1.452 307 H CB 0.585 30.290 29.762 -0.095 0.000 1.461 307 H HN 0.424 nan 8.280 nan 0.000 0.488 308 D N 3.712 123.779 120.400 -0.556 0.000 2.467 308 D HA 0.050 4.692 4.640 0.002 0.000 0.220 308 D C 0.126 176.049 176.300 -0.628 0.000 1.103 308 D CA -0.168 53.636 54.000 -0.327 0.000 0.886 308 D CB 0.017 40.717 40.800 -0.167 0.000 1.025 308 D HN 0.766 nan 8.370 nan 0.000 0.514 309 N N 0.913 119.047 118.700 -0.943 0.000 2.270 309 N HA -0.104 4.637 4.740 0.002 0.000 0.181 309 N C 1.417 176.475 175.510 -0.754 0.000 1.016 309 N CA 0.973 53.309 53.050 -1.189 0.000 0.870 309 N CB 0.357 37.455 38.487 -2.316 0.000 0.979 309 N HN 0.288 nan 8.380 nan 0.000 0.431 310 T N 0.481 114.886 114.554 -0.248 0.000 2.777 310 T HA -0.023 4.328 4.350 0.002 0.000 0.266 310 T C 1.258 175.959 174.700 0.001 0.000 1.040 310 T CA 1.017 63.133 62.100 0.026 0.000 1.141 310 T CB -0.058 68.929 68.868 0.198 0.000 0.868 310 T HN 0.309 nan 8.240 nan 0.000 0.444 311 N N 0.144 118.807 118.700 -0.061 0.000 2.273 311 N HA 0.300 5.042 4.740 0.002 0.000 0.192 311 N C 0.545 176.007 175.510 -0.079 0.000 1.132 311 N CA 0.251 53.267 53.050 -0.056 0.000 0.887 311 N CB 0.926 39.362 38.487 -0.084 0.000 1.048 311 N HN 0.310 nan 8.380 nan 0.000 0.490 312 A N 0.303 123.037 122.820 -0.143 0.000 2.843 312 A HA 0.224 4.545 4.320 0.002 0.000 0.248 312 A C -0.821 176.666 177.584 -0.163 0.000 0.904 312 A CA -0.278 51.672 52.037 -0.145 0.000 1.091 312 A CB 0.354 19.250 19.000 -0.173 0.000 1.208 312 A HN -0.059 nan 8.150 nan 0.000 0.476 313 D N 0.330 120.668 120.400 -0.103 0.000 2.337 313 D HA 0.116 4.757 4.640 0.002 0.000 0.238 313 D C 0.973 177.317 176.300 0.074 0.000 1.331 313 D CA -0.375 53.611 54.000 -0.025 0.000 0.967 313 D CB 0.874 41.631 40.800 -0.072 0.000 1.382 313 D HN 0.181 nan 8.370 nan 0.000 0.549 314 R N 2.412 122.945 120.500 0.055 0.000 2.083 314 R HA -0.153 4.188 4.340 0.002 0.000 0.237 314 R C 0.395 176.778 176.300 0.138 0.000 1.137 314 R CA 1.510 57.660 56.100 0.082 0.000 0.951 314 R CB 0.030 30.326 30.300 -0.007 0.000 0.851 314 R HN 0.368 nan 8.270 nan 0.000 0.434 315 D N -0.482 119.980 120.400 0.103 0.000 2.144 315 D HA -0.175 4.466 4.640 0.002 0.000 0.199 315 D C 1.663 178.019 176.300 0.093 0.000 0.984 315 D CA 1.096 55.151 54.000 0.092 0.000 0.834 315 D CB -0.556 40.281 40.800 0.062 0.000 0.955 315 D HN 0.335 nan 8.370 nan 0.000 0.465 316 Y N 1.815 122.110 120.300 -0.009 0.000 2.165 316 Y HA -0.235 4.317 4.550 0.004 0.000 0.286 316 Y C 1.758 177.651 175.900 -0.011 0.000 1.155 316 Y CA 1.702 59.776 58.100 -0.044 0.000 1.164 316 Y CB -0.044 38.342 38.460 -0.124 0.000 0.978 316 Y HN -0.136 nan 8.280 nan 0.000 0.513 317 D N -0.549 119.918 120.400 0.110 0.000 2.149 317 D HA -0.188 4.454 4.640 0.002 0.000 0.198 317 D C 2.238 178.484 176.300 -0.090 0.000 0.990 317 D CA 2.253 56.268 54.000 0.025 0.000 0.839 317 D CB -0.455 40.473 40.800 0.214 0.000 0.948 317 D HN 0.594 nan 8.370 nan 0.000 0.460 318 T N -1.083 113.467 114.554 -0.007 0.000 2.962 318 T HA -0.093 4.258 4.350 0.002 0.000 0.270 318 T C 1.869 176.532 174.700 -0.061 0.000 1.088 318 T CA 1.259 63.343 62.100 -0.026 0.000 1.127 318 T CB -0.327 68.578 68.868 0.060 0.000 0.883 318 T HN 0.094 nan 8.240 nan 0.000 0.493 319 V N -2.099 117.742 119.914 -0.121 0.000 3.542 319 V HA 0.468 4.589 4.120 0.002 0.000 0.296 319 V C 0.399 176.374 176.094 -0.199 0.000 1.364 319 V CA -0.518 61.709 62.300 -0.121 0.000 1.118 319 V CB -0.668 31.092 31.823 -0.106 0.000 0.972 319 V HN 0.331 nan 8.190 nan 0.000 0.430 320 N N 1.931 120.453 118.700 -0.296 0.000 2.679 320 N HA 0.293 5.034 4.740 0.002 0.000 0.302 320 N C -2.117 173.271 175.510 -0.203 0.000 1.941 320 N CA -0.775 52.089 53.050 -0.309 0.000 0.875 320 N CB 1.588 39.687 38.487 -0.648 0.000 1.278 320 N HN 0.323 nan 8.380 nan 0.000 0.490 321 P HA -0.197 nan 4.420 nan 0.000 0.219 321 P C 1.217 178.391 177.300 -0.211 0.000 1.146 321 P CA 1.245 64.218 63.100 -0.211 0.000 0.808 321 P CB 0.342 31.920 31.700 -0.203 0.000 0.779 322 E N 0.865 120.974 120.200 -0.151 0.000 2.130 322 E HA -0.245 4.106 4.350 0.002 0.000 0.196 322 E C 1.714 178.203 176.600 -0.184 0.000 0.998 322 E CA 1.145 57.444 56.400 -0.168 0.000 0.806 322 E CB -0.795 28.823 29.700 -0.137 0.000 0.738 322 E HN 0.192 nan 8.360 nan 0.000 0.459 323 E N 1.055 121.177 120.200 -0.131 0.000 2.031 323 E HA -0.128 4.223 4.350 0.002 0.000 0.193 323 E C 2.248 178.780 176.600 -0.114 0.000 0.994 323 E CA 1.769 58.118 56.400 -0.085 0.000 0.800 323 E CB -0.075 29.639 29.700 0.024 0.000 0.752 323 E HN 0.186 nan 8.360 nan 0.000 0.447 324 S N 0.079 115.690 115.700 -0.147 0.000 2.382 324 S HA -0.167 4.305 4.470 0.002 0.000 0.228 324 S C 2.012 176.492 174.600 -0.201 0.000 1.027 324 S CA 0.894 58.986 58.200 -0.180 0.000 0.991 324 S CB -0.296 62.731 63.200 -0.287 0.000 0.823 324 S HN 0.416 nan 8.310 nan 0.000 0.469 325 A N 1.335 124.014 122.820 -0.234 0.000 1.902 325 A HA -0.005 4.316 4.320 0.002 0.000 0.217 325 A C 2.102 179.571 177.584 -0.192 0.000 1.181 325 A CA 1.147 53.048 52.037 -0.227 0.000 0.623 325 A CB -0.648 18.214 19.000 -0.230 0.000 0.818 325 A HN 0.453 nan 8.150 nan 0.000 0.443 326 L N -1.159 119.931 121.223 -0.222 0.000 2.109 326 L HA -0.130 4.211 4.340 0.002 0.000 0.207 326 L C 2.834 179.615 176.870 -0.147 0.000 1.086 326 L CA 1.124 55.824 54.840 -0.233 0.000 0.760 326 L CB -0.400 41.466 42.059 -0.321 0.000 0.910 326 L HN 0.334 nan 8.230 nan 0.000 0.437 327 R N -0.060 120.368 120.500 -0.119 0.000 2.096 327 R HA -0.115 4.227 4.340 0.002 0.000 0.235 327 R C 2.371 178.629 176.300 -0.071 0.000 1.127 327 R CA 1.287 57.342 56.100 -0.075 0.000 0.968 327 R CB -0.467 29.807 30.300 -0.043 0.000 0.861 327 R HN 0.336 nan 8.270 nan 0.000 0.440 328 A N 1.237 124.002 122.820 -0.092 0.000 1.968 328 A HA -0.115 4.207 4.320 0.002 0.000 0.217 328 A C 2.068 179.616 177.584 -0.061 0.000 1.169 328 A CA 0.781 52.768 52.037 -0.083 0.000 0.638 328 A CB -0.312 18.618 19.000 -0.117 0.000 0.812 328 A HN 0.212 nan 8.150 nan 0.000 0.446 329 L N -0.031 121.151 121.223 -0.068 0.000 2.017 329 L HA -0.099 4.243 4.340 0.002 0.000 0.208 329 L C 2.357 179.213 176.870 -0.023 0.000 1.073 329 L CA 1.881 56.699 54.840 -0.037 0.000 0.745 329 L CB -0.629 41.400 42.059 -0.050 0.000 0.894 329 L HN 0.140 nan 8.230 nan 0.000 0.432 330 V N 0.286 120.173 119.914 -0.045 0.000 2.287 330 V HA -0.325 3.796 4.120 0.002 0.000 0.248 330 V C 2.790 178.868 176.094 -0.028 0.000 1.053 330 V CA 1.764 64.039 62.300 -0.042 0.000 1.027 330 V CB -1.364 30.426 31.823 -0.055 0.000 0.646 330 V HN 0.628 nan 8.190 nan 0.000 0.447 331 A N 0.368 123.171 122.820 -0.029 0.000 2.070 331 A HA -0.164 4.157 4.320 0.002 0.000 0.220 331 A C 2.409 179.981 177.584 -0.020 0.000 1.159 331 A CA 1.872 53.894 52.037 -0.025 0.000 0.656 331 A CB -0.558 18.425 19.000 -0.028 0.000 0.800 331 A HN 0.709 nan 8.150 nan 0.000 0.453 332 S N -0.472 115.228 115.700 -0.001 0.000 2.562 332 S HA 0.448 4.920 4.470 0.002 0.000 0.221 332 S C 0.913 175.543 174.600 0.051 0.000 0.975 332 S CA 0.354 58.561 58.200 0.010 0.000 0.918 332 S CB -0.558 62.682 63.200 0.067 0.000 0.772 332 S HN 0.848 nan 8.310 nan 0.000 0.531 333 A N 2.253 125.103 122.820 0.051 0.000 2.450 333 A HA 0.453 4.774 4.320 0.002 0.000 0.255 333 A C 1.154 178.739 177.584 0.002 0.000 1.096 333 A CA -0.354 51.709 52.037 0.043 0.000 0.778 333 A CB 0.331 19.316 19.000 -0.025 0.000 1.031 333 A HN 0.658 nan 8.150 nan 0.000 0.494 334 K N 2.154 122.561 120.400 0.012 0.000 2.334 334 K HA 0.230 4.552 4.320 0.002 0.000 0.195 334 K C 1.026 177.621 176.600 -0.008 0.000 1.045 334 K CA 1.007 57.288 56.287 -0.010 0.000 1.004 334 K CB 0.338 32.831 32.500 -0.011 0.000 0.837 334 K HN 0.595 nan 8.250 nan 0.000 0.510 335 G N 0.414 109.205 108.800 -0.016 0.000 2.849 335 G HA2 0.160 4.121 3.960 0.002 0.000 0.202 335 G HA3 0.160 4.121 3.960 0.002 0.000 0.202 335 G C -0.388 174.564 174.900 0.088 0.000 1.138 335 G CA 0.192 45.320 45.100 0.046 0.000 0.692 335 G HN 0.575 nan 8.290 nan 0.000 0.786 336 H N -1.685 117.369 119.070 -0.027 0.000 3.064 336 H HA 0.721 5.279 4.556 0.002 0.000 0.352 336 H C -1.740 173.563 175.328 -0.041 0.000 1.260 336 H CA -1.079 54.940 56.048 -0.049 0.000 1.160 336 H CB 1.291 31.024 29.762 -0.048 0.000 1.879 336 H HN 0.099 nan 8.280 nan 0.000 0.544 337 I N 1.764 122.341 120.570 0.012 0.000 2.534 337 I HA 0.304 4.476 4.170 0.002 0.000 0.288 337 I C -1.098 175.022 176.117 0.004 0.000 1.077 337 I CA -0.608 60.674 61.300 -0.029 0.000 1.051 337 I CB 2.088 40.061 38.000 -0.045 0.000 1.234 337 I HN 0.578 nan 8.210 nan 0.000 0.425 338 E N 6.442 126.647 120.200 0.010 0.000 2.171 338 E HA 0.664 5.015 4.350 0.002 0.000 0.271 338 E C -1.050 175.548 176.600 -0.002 0.000 0.916 338 E CA -0.332 56.061 56.400 -0.012 0.000 0.774 338 E CB 2.488 32.181 29.700 -0.012 0.000 1.128 338 E HN 0.383 nan 8.360 nan 0.000 0.403 339 I N 1.650 122.217 120.570 -0.005 0.000 2.466 339 I HA 0.342 4.513 4.170 0.002 0.000 0.289 339 I C -0.702 175.440 176.117 0.041 0.000 1.026 339 I CA -0.606 60.703 61.300 0.014 0.000 1.078 339 I CB 1.960 39.954 38.000 -0.009 0.000 1.249 339 I HN 0.304 nan 8.210 nan 0.000 0.429 340 S N 6.266 121.999 115.700 0.055 0.000 2.552 340 S HA 0.587 5.058 4.470 0.002 0.000 0.314 340 S C -0.927 173.764 174.600 0.153 0.000 1.099 340 S CA -0.526 57.726 58.200 0.086 0.000 1.070 340 S CB 0.733 63.910 63.200 -0.039 0.000 0.998 340 S HN 0.528 nan 8.310 nan 0.000 0.474 341 Q N 2.398 122.303 119.800 0.174 0.000 2.501 341 Q HA 0.269 4.610 4.340 0.002 0.000 0.288 341 Q C 0.358 176.472 176.000 0.189 0.000 1.051 341 Q CA -0.709 55.197 55.803 0.172 0.000 0.788 341 Q CB 1.470 30.294 28.738 0.145 0.000 1.469 341 Q HN 0.812 nan 8.270 nan 0.000 0.416 342 Q N 0.219 120.134 119.800 0.192 0.000 2.050 342 Q HA -0.099 4.243 4.340 0.002 0.000 0.202 342 Q C -0.557 175.568 176.000 0.208 0.000 0.980 342 Q CA 1.560 57.501 55.803 0.229 0.000 0.840 342 Q CB 0.560 29.464 28.738 0.276 0.000 0.898 342 Q HN 0.482 nan 8.270 nan 0.000 0.424 343 D N -1.598 118.951 120.400 0.249 0.000 2.609 343 D HA 0.146 4.787 4.640 0.002 0.000 0.239 343 D C -0.357 176.106 176.300 0.270 0.000 1.229 343 D CA -0.412 53.700 54.000 0.188 0.000 0.808 343 D CB 1.777 42.560 40.800 -0.028 0.000 1.448 343 D HN 0.026 nan 8.370 nan 0.000 0.433 344 L N 0.911 122.254 121.223 0.199 0.000 2.515 344 L HA 0.185 4.527 4.340 0.002 0.000 0.223 344 L C 0.043 177.091 176.870 0.297 0.000 1.079 344 L CA 0.777 55.751 54.840 0.224 0.000 0.857 344 L CB -0.071 42.071 42.059 0.138 0.000 1.050 344 L HN 0.234 nan 8.230 nan 0.000 0.476 345 N N -0.658 118.160 118.700 0.196 0.000 2.335 345 N HA 0.665 5.406 4.740 0.002 0.000 0.304 345 N C -0.474 175.020 175.510 -0.026 0.000 1.135 345 N CA -0.244 52.895 53.050 0.149 0.000 0.817 345 N CB 1.788 40.343 38.487 0.113 0.000 1.294 345 N HN -0.001 nan 8.380 nan 0.000 0.497 346 A N -0.106 122.693 122.820 -0.036 0.000 2.288 346 A HA 0.691 5.012 4.320 0.002 0.000 0.328 346 A C -0.253 177.233 177.584 -0.163 0.000 1.123 346 A CA -0.497 51.428 52.037 -0.186 0.000 0.861 346 A CB 0.354 19.288 19.000 -0.109 0.000 1.272 346 A HN 0.498 nan 8.150 nan 0.000 0.490 347 T N 0.748 115.178 114.554 -0.207 0.000 2.794 347 T HA 0.366 4.717 4.350 0.002 0.000 0.296 347 T C -0.435 174.167 174.700 -0.164 0.000 0.949 347 T CA 0.203 62.207 62.100 -0.161 0.000 1.101 347 T CB 0.016 68.787 68.868 -0.161 0.000 0.905 347 T HN 0.699 nan 8.240 nan 0.000 0.516 348 c N 7.716 126.246 118.600 -0.116 0.000 2.345 348 c HA 0.712 5.283 4.570 0.002 0.000 0.323 348 c C -2.092 171.952 174.090 -0.075 0.000 1.276 348 c CA -1.933 54.333 56.329 -0.105 0.000 1.543 348 c CB 0.444 42.907 42.510 -0.078 0.000 2.211 348 c HN 0.716 nan 8.230 nan 0.000 0.493 349 P HA 0.392 nan 4.420 nan 0.000 0.277 349 P C -2.391 174.807 177.300 -0.170 0.000 1.271 349 P CA -0.946 62.100 63.100 -0.090 0.000 0.795 349 P CB 0.340 32.022 31.700 -0.030 0.000 1.101 350 P HA 0.147 nan 4.420 nan 0.000 0.261 350 P C 0.143 177.302 177.300 -0.234 0.000 1.268 350 P CA 0.549 63.521 63.100 -0.214 0.000 0.833 350 P CB 0.531 31.982 31.700 -0.416 0.000 1.231 351 L N 2.126 123.134 121.223 -0.358 0.000 2.352 351 L HA 0.463 4.804 4.340 0.002 0.000 0.269 351 L C -2.185 174.556 176.870 -0.215 0.000 1.034 351 L CA -2.318 52.246 54.840 -0.460 0.000 0.806 351 L CB 1.223 42.935 42.059 -0.580 0.000 1.244 351 L HN -0.159 nan 8.230 nan 0.000 0.447 352 P HA 0.165 nan 4.420 nan 0.000 0.272 352 P C 0.316 177.547 177.300 -0.116 0.000 1.230 352 P CA -0.337 62.699 63.100 -0.106 0.000 0.788 352 P CB 0.998 32.645 31.700 -0.087 0.000 0.949 353 R N 0.798 121.234 120.500 -0.107 0.000 2.092 353 R HA -0.059 4.282 4.340 0.002 0.000 0.231 353 R C 0.485 176.853 176.300 0.113 0.000 1.119 353 R CA 1.733 57.832 56.100 -0.002 0.000 0.970 353 R CB -0.297 30.044 30.300 0.068 0.000 0.864 353 R HN 0.669 nan 8.270 nan 0.000 0.440 354 Y N -3.161 117.117 120.300 -0.037 0.000 2.638 354 Y HA 0.350 4.898 4.550 -0.004 0.000 0.335 354 Y C -1.306 174.624 175.900 0.050 0.000 1.155 354 Y CA -1.945 56.165 58.100 0.018 0.000 1.046 354 Y CB 0.760 39.145 38.460 -0.126 0.000 1.303 354 Y HN -0.276 nan 8.280 nan 0.000 0.460 355 D N 2.176 122.770 120.400 0.323 0.000 2.352 355 D HA 0.207 4.848 4.640 0.002 0.000 0.245 355 D C 0.834 177.349 176.300 0.358 0.000 1.224 355 D CA 0.155 54.295 54.000 0.233 0.000 0.879 355 D CB 0.665 41.589 40.800 0.208 0.000 1.057 355 D HN 0.730 nan 8.370 nan 0.000 0.491 356 I N 3.458 124.136 120.570 0.180 0.000 2.179 356 I HA -0.258 3.914 4.170 0.002 0.000 0.242 356 I C 2.451 178.706 176.117 0.231 0.000 1.088 356 I CA 0.780 62.226 61.300 0.244 0.000 1.357 356 I CB -0.078 37.963 38.000 0.069 0.000 1.051 356 I HN 0.302 nan 8.210 nan 0.000 0.409 357 R N 0.249 120.840 120.500 0.151 0.000 2.120 357 R HA -0.161 4.181 4.340 0.002 0.000 0.234 357 R C 2.290 178.661 176.300 0.119 0.000 1.123 357 R CA 1.157 57.327 56.100 0.116 0.000 0.975 357 R CB -0.430 29.922 30.300 0.086 0.000 0.866 357 R HN 0.256 nan 8.270 nan 0.000 0.446 358 L N -0.317 120.993 121.223 0.145 0.000 2.017 358 L HA -0.169 4.173 4.340 0.002 0.000 0.208 358 L C 1.749 178.674 176.870 0.091 0.000 1.073 358 L CA 1.771 56.665 54.840 0.090 0.000 0.745 358 L CB -0.541 41.566 42.059 0.081 0.000 0.894 358 L HN 0.060 nan 8.230 nan 0.000 0.432 359 Y N 0.086 120.427 120.300 0.069 0.000 2.293 359 Y HA -0.215 4.340 4.550 0.008 0.000 0.291 359 Y C 2.426 178.338 175.900 0.020 0.000 1.137 359 Y CA 1.661 59.777 58.100 0.026 0.000 1.202 359 Y CB -0.403 38.053 38.460 -0.006 0.000 0.990 359 Y HN 0.297 nan 8.280 nan 0.000 0.537 360 D N -0.549 119.966 120.400 0.192 0.000 2.144 360 D HA -0.163 4.478 4.640 0.002 0.000 0.199 360 D C 2.243 178.578 176.300 0.058 0.000 0.984 360 D CA 1.345 55.409 54.000 0.107 0.000 0.834 360 D CB -0.396 40.460 40.800 0.094 0.000 0.955 360 D HN 0.340 nan 8.370 nan 0.000 0.465 361 A N 0.437 123.283 122.820 0.044 0.000 1.898 361 A HA -0.090 4.231 4.320 0.002 0.000 0.216 361 A C 2.389 179.965 177.584 -0.013 0.000 1.181 361 A CA 0.786 52.828 52.037 0.009 0.000 0.620 361 A CB -0.684 18.315 19.000 -0.002 0.000 0.819 361 A HN 0.202 nan 8.150 nan 0.000 0.442 362 L N -0.757 120.449 121.223 -0.029 0.000 2.046 362 L HA -0.183 4.159 4.340 0.002 0.000 0.208 362 L C 3.109 179.962 176.870 -0.028 0.000 1.077 362 L CA 1.026 55.833 54.840 -0.055 0.000 0.747 362 L CB -0.578 41.408 42.059 -0.122 0.000 0.896 362 L HN 0.431 nan 8.230 nan 0.000 0.432 363 A N 0.172 122.994 122.820 0.004 0.000 1.883 363 A HA -0.211 4.110 4.320 0.002 0.000 0.217 363 A C 2.542 180.126 177.584 0.000 0.000 1.186 363 A CA 1.873 53.918 52.037 0.013 0.000 0.624 363 A CB -0.786 18.238 19.000 0.040 0.000 0.822 363 A HN 0.404 nan 8.150 nan 0.000 0.444 364 A N -0.616 122.205 122.820 0.002 0.000 1.933 364 A HA -0.152 4.170 4.320 0.002 0.000 0.218 364 A C 2.120 179.694 177.584 -0.017 0.000 1.175 364 A CA 1.820 53.854 52.037 -0.005 0.000 0.628 364 A CB -0.330 18.669 19.000 -0.001 0.000 0.814 364 A HN 0.368 nan 8.150 nan 0.000 0.444 365 K N -0.632 119.753 120.400 -0.024 0.000 2.057 365 K HA 0.008 4.329 4.320 0.002 0.000 0.206 365 K C 2.022 178.596 176.600 -0.044 0.000 1.050 365 K CA 1.436 57.702 56.287 -0.035 0.000 0.935 365 K CB -0.466 32.010 32.500 -0.040 0.000 0.715 365 K HN 0.590 nan 8.250 nan 0.000 0.439 366 M N 0.236 119.809 119.600 -0.045 0.000 2.175 366 M HA -0.098 4.384 4.480 0.002 0.000 0.264 366 M C 2.257 178.529 176.300 -0.045 0.000 1.063 366 M CA 1.400 56.667 55.300 -0.055 0.000 1.119 366 M CB -0.374 32.199 32.600 -0.045 0.000 1.377 366 M HN 0.070 nan 8.290 nan 0.000 0.415 367 A N 0.251 123.053 122.820 -0.029 0.000 2.019 367 A HA 0.037 4.358 4.320 0.002 0.000 0.219 367 A C 2.057 179.625 177.584 -0.027 0.000 1.164 367 A CA 1.730 53.753 52.037 -0.023 0.000 0.644 367 A CB -0.594 18.398 19.000 -0.013 0.000 0.805 367 A HN 0.504 nan 8.150 nan 0.000 0.449 368 A N -1.878 120.923 122.820 -0.032 0.000 2.379 368 A HA 0.459 4.781 4.320 0.002 0.000 0.236 368 A C 1.580 179.138 177.584 -0.043 0.000 1.272 368 A CA 0.941 52.958 52.037 -0.032 0.000 0.886 368 A CB -0.869 18.113 19.000 -0.029 0.000 0.962 368 A HN 1.797 nan 8.150 nan 0.000 0.504 369 G N -1.076 107.689 108.800 -0.058 0.000 2.148 369 G HA2 -0.208 3.754 3.960 0.002 0.000 0.254 369 G HA3 -0.208 3.754 3.960 0.002 0.000 0.254 369 G C 0.183 175.024 174.900 -0.099 0.000 0.981 369 G CA 0.240 45.291 45.100 -0.080 0.000 0.670 369 G HN 0.772 nan 8.290 nan 0.000 0.528 370 V N 1.615 121.479 119.914 -0.084 0.000 2.530 370 V HA 0.394 4.515 4.120 0.002 0.000 0.282 370 V C 0.625 176.648 176.094 -0.119 0.000 1.048 370 V CA -0.624 61.629 62.300 -0.078 0.000 0.997 370 V CB 1.507 33.299 31.823 -0.052 0.000 0.987 370 V HN 0.214 nan 8.190 nan 0.000 0.477 371 K N 3.551 123.872 120.400 -0.132 0.000 2.218 371 K HA 0.545 4.866 4.320 0.002 0.000 0.276 371 K C -0.680 175.871 176.600 -0.081 0.000 1.022 371 K CA -0.340 55.817 56.287 -0.216 0.000 0.946 371 K CB 1.749 34.071 32.500 -0.296 0.000 1.000 371 K HN 0.402 nan 8.250 nan 0.000 0.468 372 V N 3.152 123.021 119.914 -0.074 0.000 2.483 372 V HA 0.381 4.503 4.120 0.002 0.000 0.297 372 V C -0.088 175.985 176.094 -0.034 0.000 1.027 372 V CA -0.918 61.355 62.300 -0.045 0.000 0.855 372 V CB 1.836 33.626 31.823 -0.055 0.000 0.995 372 V HN 0.640 nan 8.190 nan 0.000 0.424 373 R N 4.964 125.423 120.500 -0.070 0.000 2.387 373 R HA 0.765 5.107 4.340 0.002 0.000 0.314 373 R C -1.578 174.683 176.300 -0.065 0.000 0.958 373 R CA -0.570 55.446 56.100 -0.140 0.000 0.846 373 R CB 1.358 31.476 30.300 -0.304 0.000 1.147 373 R HN 0.713 nan 8.270 nan 0.000 0.447 374 I N 4.917 125.480 120.570 -0.011 0.000 2.439 374 I HA 0.293 4.465 4.170 0.002 0.000 0.285 374 I C -0.908 175.285 176.117 0.127 0.000 1.021 374 I CA -0.945 60.379 61.300 0.040 0.000 1.091 374 I CB 2.197 40.209 38.000 0.020 0.000 1.242 374 I HN 0.288 nan 8.210 nan 0.000 0.439 375 V N 7.063 127.073 119.914 0.160 0.000 2.448 375 V HA 0.583 4.705 4.120 0.002 0.000 0.295 375 V C -0.018 176.204 176.094 0.214 0.000 1.025 375 V CA -0.642 61.804 62.300 0.243 0.000 0.859 375 V CB 1.902 33.921 31.823 0.327 0.000 0.988 375 V HN 0.525 nan 8.190 nan 0.000 0.431 376 V N 1.613 121.659 119.914 0.219 0.000 3.155 376 V HA 0.750 4.872 4.120 0.002 0.000 0.313 376 V C 0.117 176.354 176.094 0.238 0.000 1.162 376 V CA -0.815 61.607 62.300 0.203 0.000 1.048 376 V CB 2.006 33.928 31.823 0.165 0.000 1.092 376 V HN 0.696 nan 8.190 nan 0.000 0.447 377 S N 0.799 116.635 115.700 0.226 0.000 2.564 377 S HA 0.140 4.612 4.470 0.002 0.000 0.278 377 S C -0.011 174.723 174.600 0.224 0.000 1.333 377 S CA -0.131 58.223 58.200 0.257 0.000 1.048 377 S CB 0.128 63.484 63.200 0.261 0.000 0.900 377 S HN 1.082 nan 8.310 nan 0.000 0.505 378 D N 4.395 124.938 120.400 0.238 0.000 2.520 378 D HA 0.082 4.723 4.640 0.002 0.000 0.243 378 D C -1.593 174.796 176.300 0.149 0.000 1.160 378 D CA -1.457 52.651 54.000 0.180 0.000 0.877 378 D CB 1.058 41.970 40.800 0.187 0.000 1.150 378 D HN 0.247 nan 8.370 nan 0.000 0.494 379 P HA -0.132 nan 4.420 nan 0.000 0.222 379 P C 0.828 178.177 177.300 0.082 0.000 1.142 379 P CA 1.391 64.544 63.100 0.088 0.000 0.788 379 P CB 0.101 31.841 31.700 0.066 0.000 0.767 380 A N -0.419 122.451 122.820 0.084 0.000 2.131 380 A HA -0.205 4.116 4.320 0.002 0.000 0.220 380 A C 2.038 179.677 177.584 0.091 0.000 1.158 380 A CA 1.378 53.457 52.037 0.069 0.000 0.665 380 A CB -1.131 17.901 19.000 0.054 0.000 0.795 380 A HN 0.198 nan 8.150 nan 0.000 0.460 381 N N -0.448 118.332 118.700 0.133 0.000 2.459 381 N HA -0.064 4.677 4.740 0.002 0.000 0.181 381 N C 1.127 176.725 175.510 0.147 0.000 1.046 381 N CA 0.239 53.394 53.050 0.175 0.000 0.904 381 N CB -0.160 38.476 38.487 0.249 0.000 0.964 381 N HN 0.580 nan 8.380 nan 0.000 0.444 390 Y N 1.510 121.885 120.300 0.125 0.000 2.706 390 Y HA 0.546 5.097 4.550 0.002 0.000 0.362 390 Y C 1.303 177.273 175.900 0.117 0.000 1.107 390 Y CA 0.603 58.794 58.100 0.152 0.000 1.477 390 Y CB 0.495 39.059 38.460 0.173 0.000 1.326 390 Y HN 0.509 nan 8.280 nan 0.000 0.499 391 S N -0.207 115.578 115.700 0.142 0.000 2.543 391 S HA 0.335 4.807 4.470 0.002 0.000 0.274 391 S C -0.399 174.195 174.600 -0.009 0.000 1.149 391 S CA -0.653 57.596 58.200 0.081 0.000 0.866 391 S CB 1.314 64.580 63.200 0.110 0.000 1.111 391 S HN 0.381 nan 8.310 nan 0.000 0.457 392 Q N 2.219 121.983 119.800 -0.060 0.000 2.139 392 Q HA 0.391 4.732 4.340 0.002 0.000 0.219 392 Q C -0.082 175.885 176.000 -0.055 0.000 0.805 392 Q CA -0.024 55.718 55.803 -0.102 0.000 1.024 392 Q CB 0.504 29.102 28.738 -0.234 0.000 1.163 392 Q HN 0.749 nan 8.270 nan 0.000 0.485 393 I N -4.215 116.348 120.570 -0.010 0.000 2.892 393 I HA 0.439 4.610 4.170 0.002 0.000 0.306 393 I C 0.296 176.426 176.117 0.021 0.000 1.078 393 I CA -1.087 60.219 61.300 0.009 0.000 1.032 393 I CB 1.922 39.939 38.000 0.029 0.000 1.229 393 I HN -0.252 nan 8.210 nan 0.000 0.435 394 K N 0.980 121.391 120.400 0.020 0.000 2.284 394 K HA 0.212 4.533 4.320 0.002 0.000 0.198 394 K C 0.514 177.133 176.600 0.031 0.000 1.048 394 K CA 0.583 56.884 56.287 0.023 0.000 0.987 394 K CB 0.338 32.847 32.500 0.015 0.000 0.800 394 K HN 0.681 nan 8.250 nan 0.000 0.486 395 S N -0.608 115.112 115.700 0.034 0.000 2.547 395 S HA 0.266 4.738 4.470 0.002 0.000 0.270 395 S C 0.332 174.960 174.600 0.047 0.000 1.150 395 S CA -0.759 57.464 58.200 0.038 0.000 0.850 395 S CB 0.958 64.175 63.200 0.029 0.000 1.118 395 S HN 0.097 nan 8.310 nan 0.000 0.461 396 L N 2.919 124.176 121.223 0.055 0.000 2.265 396 L HA -0.060 4.281 4.340 0.002 0.000 0.215 396 L C 2.695 179.599 176.870 0.056 0.000 1.117 396 L CA 1.534 56.413 54.840 0.066 0.000 0.782 396 L CB -0.571 41.532 42.059 0.074 0.000 0.914 396 L HN 0.888 nan 8.230 nan 0.000 0.441 397 S N -0.582 115.143 115.700 0.041 0.000 2.419 397 S HA -0.234 4.237 4.470 0.002 0.000 0.235 397 S C 1.612 176.224 174.600 0.021 0.000 1.019 397 S CA 1.267 59.485 58.200 0.030 0.000 0.982 397 S CB -0.349 62.864 63.200 0.022 0.000 0.789 397 S HN 0.540 nan 8.310 nan 0.000 0.490 398 E N 0.675 120.889 120.200 0.023 0.000 2.268 398 E HA 0.039 4.390 4.350 0.002 0.000 0.195 398 E C 1.760 178.362 176.600 0.004 0.000 0.995 398 E CA 1.128 57.532 56.400 0.006 0.000 0.836 398 E CB -0.236 29.474 29.700 0.016 0.000 0.763 398 E HN 0.653 nan 8.360 nan 0.000 0.491 399 I N 0.376 120.981 120.570 0.059 0.000 2.429 399 I HA -0.178 3.993 4.170 0.002 0.000 0.247 399 I C 2.527 178.714 176.117 0.117 0.000 1.099 399 I CA 0.767 62.147 61.300 0.133 0.000 1.422 399 I CB -0.113 37.972 38.000 0.141 0.000 1.112 399 I HN 0.076 nan 8.210 nan 0.000 0.430 400 S N 0.342 116.085 115.700 0.072 0.000 2.383 400 S HA -0.175 4.297 4.470 0.002 0.000 0.227 400 S C 1.608 176.225 174.600 0.029 0.000 1.026 400 S CA 1.201 59.436 58.200 0.058 0.000 0.981 400 S CB -0.506 62.725 63.200 0.052 0.000 0.818 400 S HN 0.313 nan 8.310 nan 0.000 0.472 401 D N 1.885 122.288 120.400 0.003 0.000 2.123 401 D HA -0.055 4.587 4.640 0.002 0.000 0.196 401 D C 2.057 178.317 176.300 -0.066 0.000 0.992 401 D CA 1.775 55.761 54.000 -0.023 0.000 0.833 401 D CB -0.883 39.900 40.800 -0.028 0.000 0.954 401 D HN 0.479 nan 8.370 nan 0.000 0.455 402 T N 0.953 115.422 114.554 -0.140 0.000 2.777 402 T HA -0.036 4.315 4.350 0.002 0.000 0.266 402 T C 2.264 176.872 174.700 -0.154 0.000 1.040 402 T CA 0.460 62.354 62.100 -0.343 0.000 1.141 402 T CB -0.244 68.100 68.868 -0.873 0.000 0.868 402 T HN 0.103 nan 8.240 nan 0.000 0.444 403 L N 0.524 121.786 121.223 0.065 0.000 2.046 403 L HA -0.071 4.271 4.340 0.002 0.000 0.208 403 L C 2.921 179.822 176.870 0.052 0.000 1.077 403 L CA 1.323 56.248 54.840 0.142 0.000 0.747 403 L CB -0.468 41.667 42.059 0.126 0.000 0.896 403 L HN 0.149 nan 8.230 nan 0.000 0.432 404 R N 0.277 120.792 120.500 0.025 0.000 2.083 404 R HA -0.178 4.163 4.340 0.002 0.000 0.237 404 R C 2.082 178.386 176.300 0.007 0.000 1.137 404 R CA 1.797 57.906 56.100 0.015 0.000 0.951 404 R CB -0.155 30.152 30.300 0.011 0.000 0.851 404 R HN 0.409 nan 8.270 nan 0.000 0.434 405 N N 0.397 119.091 118.700 -0.010 0.000 2.166 405 N HA -0.133 4.609 4.740 0.002 0.000 0.186 405 N C 1.677 177.191 175.510 0.006 0.000 1.019 405 N CA 1.029 54.074 53.050 -0.009 0.000 0.856 405 N CB -0.217 38.256 38.487 -0.024 0.000 0.993 405 N HN 0.174 nan 8.380 nan 0.000 0.426 406 R N 0.765 121.272 120.500 0.012 0.000 2.115 406 R HA 0.116 4.457 4.340 0.002 0.000 0.226 406 R C 2.316 178.637 176.300 0.035 0.000 1.100 406 R CA 0.232 56.355 56.100 0.039 0.000 0.980 406 R CB -1.045 29.300 30.300 0.075 0.000 0.875 406 R HN 0.299 nan 8.270 nan 0.000 0.445 407 L N 0.499 121.740 121.223 0.030 0.000 2.083 407 L HA -0.120 4.221 4.340 0.002 0.000 0.209 407 L C 2.434 179.313 176.870 0.015 0.000 1.083 407 L CA 1.297 56.149 54.840 0.021 0.000 0.752 407 L CB -0.526 41.544 42.059 0.017 0.000 0.899 407 L HN 0.142 nan 8.230 nan 0.000 0.433 408 A N 0.100 122.928 122.820 0.014 0.000 1.978 408 A HA -0.250 4.071 4.320 0.002 0.000 0.220 408 A C 1.923 179.514 177.584 0.011 0.000 1.170 408 A CA 2.081 54.124 52.037 0.011 0.000 0.636 408 A CB -0.840 18.166 19.000 0.009 0.000 0.810 408 A HN 0.579 nan 8.150 nan 0.000 0.448 409 N N -0.394 118.315 118.700 0.015 0.000 2.364 409 N HA -0.059 4.683 4.740 0.002 0.000 0.183 409 N C 1.409 176.926 175.510 0.011 0.000 1.022 409 N CA 1.409 54.467 53.050 0.014 0.000 0.883 409 N CB -0.201 38.298 38.487 0.020 0.000 0.965 409 N HN 0.816 nan 8.380 nan 0.000 0.438 410 I N -3.791 116.785 120.570 0.011 0.000 4.240 410 I HA 0.226 4.397 4.170 0.002 0.000 0.331 410 I C 1.022 177.141 176.117 0.004 0.000 1.381 410 I CA -0.001 61.303 61.300 0.008 0.000 1.136 410 I CB 0.503 38.508 38.000 0.009 0.000 1.137 410 I HN -0.102 nan 8.210 nan 0.000 0.411 411 T N -3.131 111.426 114.554 0.005 0.000 3.044 411 T HA 0.517 4.868 4.350 0.002 0.000 0.260 411 T C 1.433 176.135 174.700 0.003 0.000 1.019 411 T CA 0.430 62.531 62.100 0.002 0.000 0.921 411 T CB 0.726 69.595 68.868 0.002 0.000 1.053 411 T HN 0.626 nan 8.240 nan 0.000 0.533 412 G N -0.097 108.705 108.800 0.004 0.000 2.176 412 G HA2 0.286 4.248 3.960 0.002 0.000 0.232 412 G HA3 0.286 4.248 3.960 0.002 0.000 0.232 412 G C 0.524 175.427 174.900 0.004 0.000 0.986 412 G CA -0.288 44.814 45.100 0.003 0.000 0.643 412 G HN 1.666 nan 8.290 nan 0.000 0.522 413 G N -2.067 106.736 108.800 0.005 0.000 2.341 413 G HA2 0.490 4.451 3.960 0.002 0.000 0.293 413 G HA3 0.490 4.451 3.960 0.002 0.000 0.293 413 G C 0.175 175.078 174.900 0.006 0.000 1.298 413 G CA 0.615 45.718 45.100 0.005 0.000 0.868 413 G HN 0.266 nan 8.290 nan 0.000 0.540 414 Q N -0.521 119.282 119.800 0.006 0.000 2.119 414 Q HA -0.072 4.269 4.340 0.002 0.000 0.201 414 Q C 2.583 178.587 176.000 0.007 0.000 0.972 414 Q CA 1.756 57.562 55.803 0.007 0.000 0.847 414 Q CB -0.041 28.700 28.738 0.006 0.000 0.903 414 Q HN 0.701 nan 8.270 nan 0.000 0.433 415 Q N 0.301 120.105 119.800 0.007 0.000 2.046 415 Q HA -0.009 4.332 4.340 0.002 0.000 0.200 415 Q C 0.943 176.948 176.000 0.008 0.000 0.975 415 Q CA 0.843 56.651 55.803 0.007 0.000 0.836 415 Q CB -0.099 28.643 28.738 0.006 0.000 0.896 415 Q HN 0.244 nan 8.270 nan 0.000 0.428 419 K N 0.472 120.880 120.400 0.013 0.000 2.057 419 K HA -0.109 4.212 4.320 0.002 0.000 0.207 419 K C 1.819 178.430 176.600 0.018 0.000 1.049 419 K CA 2.084 58.381 56.287 0.017 0.000 0.931 419 K CB -0.212 32.298 32.500 0.016 0.000 0.714 419 K HN 0.465 nan 8.250 nan 0.000 0.440 420 T N 0.897 115.460 114.554 0.014 0.000 2.684 420 T HA -0.164 4.187 4.350 0.002 0.000 0.267 420 T C 1.876 176.582 174.700 0.011 0.000 1.036 420 T CA 1.477 63.585 62.100 0.014 0.000 1.148 420 T CB -0.344 68.530 68.868 0.010 0.000 0.863 420 T HN 0.420 nan 8.240 nan 0.000 0.436 421 A N 1.224 124.046 122.820 0.004 0.000 1.902 421 A HA -0.077 4.245 4.320 0.002 0.000 0.217 421 A C 2.331 179.912 177.584 -0.005 0.000 1.181 421 A CA 1.901 53.935 52.037 -0.006 0.000 0.623 421 A CB -0.736 18.259 19.000 -0.008 0.000 0.818 421 A HN 0.513 nan 8.150 nan 0.000 0.443 422 M N -0.880 118.725 119.600 0.009 0.000 2.067 422 M HA -0.183 4.299 4.480 0.002 0.000 0.260 422 M C 2.139 178.462 176.300 0.038 0.000 1.069 422 M CA 2.048 57.360 55.300 0.019 0.000 1.117 422 M CB -0.325 32.291 32.600 0.028 0.000 1.334 422 M HN 0.474 nan 8.290 nan 0.000 0.407 423 c N 0.080 118.706 118.600 0.045 0.000 2.432 423 c HA -0.035 4.537 4.570 0.002 0.000 0.282 423 c C 2.649 176.796 174.090 0.094 0.000 1.388 423 c CA 1.133 57.504 56.329 0.069 0.000 1.777 423 c CB -1.076 41.468 42.510 0.055 0.000 1.882 423 c HN 0.598 nan 8.230 nan 0.000 0.520 424 S N 0.638 116.369 115.700 0.052 0.000 2.527 424 S HA 0.015 4.487 4.470 0.002 0.000 0.222 424 S C 1.187 175.752 174.600 -0.060 0.000 0.985 424 S CA 0.691 58.913 58.200 0.036 0.000 0.921 424 S CB -0.168 63.029 63.200 -0.005 0.000 0.772 424 S HN 0.689 nan 8.310 nan 0.000 0.529 425 N N 0.211 118.861 118.700 -0.083 0.000 2.116 425 N HA 0.219 4.961 4.740 0.002 0.000 0.230 425 N C -0.962 174.459 175.510 -0.147 0.000 1.326 425 N CA -0.032 52.842 53.050 -0.293 0.000 0.867 425 N CB 1.035 39.401 38.487 -0.201 0.000 1.174 425 N HN 0.225 nan 8.380 nan 0.000 0.506 426 L N 1.546 122.830 121.223 0.101 0.000 2.346 426 L HA 0.434 4.775 4.340 0.002 0.000 0.274 426 L C -0.845 176.178 176.870 0.254 0.000 1.007 426 L CA -0.264 54.661 54.840 0.142 0.000 0.818 426 L CB 1.762 43.870 42.059 0.081 0.000 1.284 426 L HN -0.096 nan 8.230 nan 0.000 0.424 427 Q N 4.400 124.281 119.800 0.135 0.000 2.325 427 Q HA 0.618 4.960 4.340 0.002 0.000 0.270 427 Q C -1.694 174.363 176.000 0.094 0.000 1.020 427 Q CA -0.662 55.175 55.803 0.056 0.000 0.785 427 Q CB 2.559 31.082 28.738 -0.358 0.000 1.259 427 Q HN 0.538 nan 8.270 nan 0.000 0.452 428 L N 2.406 123.751 121.223 0.202 0.000 2.439 428 L HA 0.899 5.241 4.340 0.002 0.000 0.270 428 L C -1.778 175.233 176.870 0.235 0.000 0.972 428 L CA -0.180 54.770 54.840 0.184 0.000 0.836 428 L CB 1.762 43.895 42.059 0.124 0.000 1.255 428 L HN 0.713 nan 8.230 nan 0.000 0.404 429 A N 2.017 124.989 122.820 0.254 0.000 2.610 429 A HA 0.805 5.127 4.320 0.002 0.000 0.291 429 A C -0.676 177.026 177.584 0.197 0.000 1.086 429 A CA -0.050 52.115 52.037 0.214 0.000 0.677 429 A CB 1.377 20.522 19.000 0.243 0.000 1.278 429 A HN 0.788 nan 8.150 nan 0.000 0.414 430 T N -1.500 113.143 114.554 0.148 0.000 2.928 430 T HA 0.618 4.970 4.350 0.002 0.000 0.284 430 T C -0.247 174.567 174.700 0.189 0.000 1.008 430 T CA -0.391 61.817 62.100 0.180 0.000 1.057 430 T CB 0.788 69.745 68.868 0.148 0.000 1.018 430 T HN 1.121 nan 8.240 nan 0.000 0.493 431 F N 2.278 122.278 119.950 0.084 0.000 2.456 431 F HA 0.543 5.071 4.527 0.001 0.000 0.358 431 F C 0.419 176.126 175.800 -0.155 0.000 1.095 431 F CA -0.712 57.308 58.000 0.035 0.000 1.216 431 F CB 0.427 39.492 39.000 0.107 0.000 1.125 431 F HN 0.624 nan 8.300 nan 0.000 0.549 432 R N 2.630 122.435 120.500 -1.159 0.000 2.795 432 R HA 0.407 4.748 4.340 0.002 0.000 0.275 432 R C -0.094 175.125 176.300 -1.802 0.000 0.981 432 R CA -0.291 54.703 56.100 -1.843 0.000 0.917 432 R CB 1.856 31.596 30.300 -0.933 0.000 1.202 432 R HN 0.633 nan 8.270 nan 0.000 0.469 433 S N -1.455 113.126 115.700 -1.865 0.000 2.603 433 S HA 0.137 4.609 4.470 0.002 0.000 0.232 433 S C 0.292 174.399 174.600 -0.821 0.000 1.016 433 S CA -0.172 57.551 58.200 -0.795 0.000 0.976 433 S CB 0.264 63.018 63.200 -0.744 0.000 0.921 433 S HN 0.601 nan 8.310 nan 0.000 0.516 434 S N 0.148 115.283 115.700 -0.941 0.000 2.688 434 S HA 0.633 5.104 4.470 0.002 0.000 0.275 434 S C -2.941 171.381 174.600 -0.463 0.000 1.175 434 S CA -1.121 56.509 58.200 -0.951 0.000 0.818 434 S CB 0.810 63.759 63.200 -0.419 0.000 1.157 434 S HN -0.074 nan 8.310 nan 0.000 0.482 435 P HA 0.038 nan 4.420 nan 0.000 0.222 435 P C 0.065 177.355 177.300 -0.017 0.000 1.147 435 P CA 0.765 63.875 63.100 0.017 0.000 0.790 435 P CB -0.160 31.568 31.700 0.048 0.000 0.780 436 N N -0.067 118.616 118.700 -0.029 0.000 2.530 436 N HA 0.052 4.794 4.740 0.002 0.000 0.273 436 N C 1.564 177.096 175.510 0.038 0.000 1.173 436 N CA 0.429 53.474 53.050 -0.008 0.000 0.967 436 N CB 0.652 39.124 38.487 -0.026 0.000 1.109 436 N HN -0.098 nan 8.380 nan 0.000 0.453 437 G N 2.356 111.162 108.800 0.010 0.000 2.471 437 G HA2 -0.099 3.862 3.960 0.002 0.000 0.219 437 G HA3 -0.099 3.862 3.960 0.002 0.000 0.219 437 G C 0.361 175.273 174.900 0.020 0.000 1.125 437 G CA 0.929 46.048 45.100 0.033 0.000 0.775 437 G HN 0.551 nan 8.290 nan 0.000 0.548 438 K N -2.027 118.269 120.400 -0.174 0.000 2.469 438 K HA 0.321 4.642 4.320 0.002 0.000 0.268 438 K C -1.174 174.985 176.600 -0.736 0.000 1.027 438 K CA -1.180 54.805 56.287 -0.505 0.000 0.893 438 K CB 1.398 33.763 32.500 -0.225 0.000 1.460 438 K HN 0.131 nan 8.250 nan 0.000 0.449 439 W N 0.226 121.071 121.300 -0.758 0.000 2.123 439 W HA 0.032 4.694 4.660 0.002 0.000 0.351 439 W C 1.480 177.876 176.519 -0.205 0.000 1.292 439 W CA 0.128 57.215 57.345 -0.431 0.000 1.263 439 W CB 0.305 29.611 29.460 -0.257 0.000 1.165 439 W HN 0.813 nan 8.180 nan 0.000 0.590 440 A N 1.237 124.176 122.820 0.199 0.000 2.019 440 A HA -0.254 4.068 4.320 0.002 0.000 0.219 440 A C 1.620 179.248 177.584 0.073 0.000 1.164 440 A CA 1.916 54.010 52.037 0.095 0.000 0.644 440 A CB -0.825 18.230 19.000 0.093 0.000 0.805 440 A HN 0.726 nan 8.150 nan 0.000 0.449 441 D N -1.875 118.589 120.400 0.106 0.000 2.363 441 D HA 0.227 4.869 4.640 0.002 0.000 0.226 441 D C 1.194 177.529 176.300 0.059 0.000 1.020 441 D CA 1.033 55.084 54.000 0.085 0.000 0.892 441 D CB -0.667 40.195 40.800 0.103 0.000 0.900 441 D HN 0.778 nan 8.370 nan 0.000 0.531 442 G N -0.512 108.298 108.800 0.016 0.000 2.199 442 G HA2 -0.261 3.700 3.960 0.002 0.000 0.254 442 G HA3 -0.261 3.700 3.960 0.002 0.000 0.254 442 G C 0.115 174.905 174.900 -0.183 0.000 0.982 442 G CA 0.107 45.152 45.100 -0.092 0.000 0.632 442 G HN 0.574 nan 8.290 nan 0.000 0.529 443 H N 1.594 120.584 119.070 -0.134 0.000 2.582 443 H HA 0.313 4.870 4.556 0.002 0.000 0.345 443 H C -2.163 173.146 175.328 -0.031 0.000 1.104 443 H CA -1.125 54.826 56.048 -0.161 0.000 1.390 443 H CB 1.278 30.741 29.762 -0.498 0.000 1.461 443 H HN 0.153 nan 8.280 nan 0.000 0.551 444 P HA -0.035 nan 4.420 nan 0.000 0.269 444 P C -0.533 176.841 177.300 0.124 0.000 1.215 444 P CA 0.148 63.269 63.100 0.034 0.000 0.780 444 P CB 0.288 32.047 31.700 0.099 0.000 0.898 445 Y N 0.318 120.643 120.300 0.041 0.000 2.526 445 Y HA 0.324 4.875 4.550 0.002 0.000 0.330 445 Y C 1.108 177.163 175.900 0.259 0.000 1.156 445 Y CA -0.043 58.117 58.100 0.100 0.000 1.419 445 Y CB 0.035 38.417 38.460 -0.130 0.000 1.250 445 Y HN 0.292 nan 8.280 nan 0.000 0.540 446 A N 4.463 127.531 122.820 0.412 0.000 2.318 446 A HA 0.600 4.922 4.320 0.002 0.000 0.324 446 A C -0.696 176.953 177.584 0.110 0.000 1.170 446 A CA -0.811 51.330 52.037 0.172 0.000 0.810 446 A CB 0.817 19.699 19.000 -0.197 0.000 1.198 446 A HN 0.785 nan 8.150 nan 0.000 0.484 447 Q N 1.101 120.960 119.800 0.098 0.000 2.387 447 Q HA 0.564 4.905 4.340 0.002 0.000 0.273 447 Q C -0.743 175.309 176.000 0.086 0.000 1.089 447 Q CA -0.733 54.999 55.803 -0.118 0.000 0.824 447 Q CB 1.631 30.101 28.738 -0.447 0.000 1.367 447 Q HN 0.820 nan 8.270 nan 0.000 0.443 448 H N 0.684 119.649 119.070 -0.174 0.000 3.297 448 H HA 0.172 4.729 4.556 0.002 0.000 0.254 448 H C -0.733 174.610 175.328 0.026 0.000 1.192 448 H CA -0.250 55.835 56.048 0.062 0.000 1.058 448 H CB 0.549 30.420 29.762 0.180 0.000 1.777 448 H HN 0.888 nan 8.280 nan 0.000 0.696 449 H N 1.339 120.472 119.070 0.104 0.000 2.929 449 H HA 0.055 4.612 4.556 0.002 0.000 0.358 449 H C -0.011 175.347 175.328 0.050 0.000 1.111 449 H CA 0.642 56.736 56.048 0.077 0.000 1.409 449 H CB 0.726 30.521 29.762 0.055 0.000 1.373 449 H HN 0.049 nan 8.280 nan 0.000 0.610 450 K N 2.001 122.534 120.400 0.223 0.000 2.679 450 K HA 0.294 4.615 4.320 0.002 0.000 0.188 450 K C -1.529 175.259 176.600 0.312 0.000 1.055 450 K CA -0.335 56.079 56.287 0.212 0.000 1.006 450 K CB 0.834 33.458 32.500 0.207 0.000 1.317 450 K HN 0.231 nan 8.250 nan 0.000 0.584 451 L N 1.188 122.557 121.223 0.243 0.000 2.362 451 L HA 0.662 5.003 4.340 0.002 0.000 0.275 451 L C -1.416 175.561 176.870 0.177 0.000 0.998 451 L CA -0.845 54.131 54.840 0.227 0.000 0.820 451 L CB 1.951 44.074 42.059 0.106 0.000 1.270 451 L HN 0.183 nan 8.230 nan 0.000 0.415 452 V N 3.507 123.552 119.914 0.219 0.000 2.623 452 V HA 0.694 4.816 4.120 0.002 0.000 0.304 452 V C -0.526 175.664 176.094 0.161 0.000 1.054 452 V CA -0.460 61.916 62.300 0.126 0.000 0.882 452 V CB 1.772 33.635 31.823 0.065 0.000 1.002 452 V HN 0.831 nan 8.190 nan 0.000 0.424 453 S N 3.211 118.970 115.700 0.098 0.000 2.526 453 S HA 0.876 5.347 4.470 0.002 0.000 0.293 453 S C -0.912 173.688 174.600 -0.001 0.000 1.092 453 S CA -0.484 57.780 58.200 0.107 0.000 0.980 453 S CB 1.763 65.016 63.200 0.089 0.000 1.048 453 S HN 1.262 nan 8.310 nan 0.000 0.483 454 V N 1.266 121.133 119.914 -0.080 0.000 2.656 454 V HA 0.668 4.790 4.120 0.002 0.000 0.307 454 V C -0.507 175.373 176.094 -0.357 0.000 1.051 454 V CA -0.659 61.507 62.300 -0.223 0.000 0.893 454 V CB 1.477 33.190 31.823 -0.184 0.000 0.999 454 V HN 0.862 nan 8.190 nan 0.000 0.426 455 D N 2.024 122.043 120.400 -0.635 0.000 3.012 455 D HA -0.199 4.443 4.640 0.002 0.000 0.222 455 D C 0.832 177.014 176.300 -0.197 0.000 1.167 455 D CA 1.481 55.149 54.000 -0.553 0.000 0.854 455 D CB -1.539 39.152 40.800 -0.181 0.000 1.107 455 D HN 1.319 nan 8.370 nan 0.000 0.421 456 S N -1.958 113.708 115.700 -0.058 0.000 3.549 456 S HA -0.272 4.199 4.470 0.002 0.000 0.366 456 S C 1.127 175.758 174.600 0.051 0.000 1.012 456 S CA 1.306 59.567 58.200 0.101 0.000 1.141 456 S CB -1.047 62.265 63.200 0.187 0.000 0.910 456 S HN 0.673 nan 8.310 nan 0.000 0.471 457 S N -1.267 114.421 115.700 -0.020 0.000 3.624 457 S HA 0.316 4.788 4.470 0.002 0.000 0.244 457 S C 0.216 174.773 174.600 -0.071 0.000 1.115 457 S CA 0.773 58.938 58.200 -0.058 0.000 0.820 457 S CB 0.999 64.097 63.200 -0.170 0.000 0.964 457 S HN 0.432 nan 8.310 nan 0.000 0.508 458 T N 2.827 117.261 114.554 -0.200 0.000 2.881 458 T HA 0.692 5.043 4.350 0.002 0.000 0.290 458 T C -1.411 173.260 174.700 -0.049 0.000 1.000 458 T CA -0.455 61.503 62.100 -0.236 0.000 0.978 458 T CB 1.281 69.912 68.868 -0.394 0.000 0.997 458 T HN 0.434 nan 8.240 nan 0.000 0.443 459 F N 0.568 120.484 119.950 -0.056 0.000 2.613 459 F HA 0.765 5.293 4.527 0.002 0.000 0.310 459 F C -1.509 174.336 175.800 0.074 0.000 1.085 459 F CA -1.788 56.221 58.000 0.015 0.000 0.945 459 F CB 1.212 40.237 39.000 0.041 0.000 1.298 459 F HN 0.553 nan 8.300 nan 0.000 0.455 460 Y N 3.208 123.608 120.300 0.166 0.000 2.331 460 Y HA 0.784 5.336 4.550 0.003 0.000 0.338 460 Y C -1.339 174.689 175.900 0.213 0.000 0.992 460 Y CA -1.119 57.041 58.100 0.099 0.000 1.121 460 Y CB 1.149 39.616 38.460 0.011 0.000 1.184 460 Y HN 0.668 nan 8.280 nan 0.000 0.469 461 I N 6.375 126.731 120.570 -0.358 0.000 2.466 461 I HA 0.740 4.911 4.170 0.002 0.000 0.289 461 I C 0.070 175.758 176.117 -0.715 0.000 1.026 461 I CA -0.460 60.669 61.300 -0.284 0.000 1.078 461 I CB 1.898 39.967 38.000 0.115 0.000 1.249 461 I HN 0.854 nan 8.210 nan 0.000 0.429 462 G N 2.504 111.003 108.800 -0.502 0.000 2.435 462 G HA2 0.224 4.186 3.960 0.002 0.000 0.296 462 G HA3 0.224 4.186 3.960 0.002 0.000 0.296 462 G C -0.098 174.827 174.900 0.041 0.000 1.240 462 G CA 0.257 45.160 45.100 -0.328 0.000 0.872 462 G HN 0.502 nan 8.290 nan 0.000 0.480 463 S N -1.281 114.486 115.700 0.112 0.000 2.524 463 S HA 0.241 4.712 4.470 0.002 0.000 0.215 463 S C 0.749 175.485 174.600 0.227 0.000 0.986 463 S CA 0.499 58.779 58.200 0.133 0.000 0.911 463 S CB 0.251 63.484 63.200 0.056 0.000 0.805 463 S HN 0.470 nan 8.310 nan 0.000 0.501 464 K N 4.035 124.569 120.400 0.223 0.000 2.310 464 K HA 0.250 4.572 4.320 0.002 0.000 0.290 464 K C -0.546 176.006 176.600 -0.080 0.000 1.077 464 K CA -0.317 55.996 56.287 0.044 0.000 0.922 464 K CB -0.268 32.201 32.500 -0.052 0.000 1.057 464 K HN 0.203 nan 8.250 nan 0.000 0.479 465 N N 4.427 122.989 118.700 -0.230 0.000 2.479 465 N HA 0.008 4.749 4.740 0.002 0.000 0.257 465 N C 0.708 176.007 175.510 -0.352 0.000 1.232 465 N CA 0.033 52.842 53.050 -0.401 0.000 0.920 465 N CB 0.718 38.572 38.487 -1.055 0.000 1.105 465 N HN 0.541 nan 8.380 nan 0.000 0.444 466 L N 0.946 122.043 121.223 -0.210 0.000 2.418 466 L HA -0.020 4.322 4.340 0.002 0.000 0.218 466 L C 0.515 177.378 176.870 -0.012 0.000 1.125 466 L CA 0.230 55.008 54.840 -0.105 0.000 0.835 466 L CB -0.373 41.657 42.059 -0.048 0.000 0.953 466 L HN 0.572 nan 8.230 nan 0.000 0.454 467 Y N -0.842 119.457 120.300 -0.000 0.000 2.326 467 Y HA 0.413 4.965 4.550 0.003 0.000 0.333 467 Y C -2.396 173.472 175.900 -0.052 0.000 1.240 467 Y CA -4.088 54.015 58.100 0.005 0.000 1.365 467 Y CB -1.129 37.325 38.460 -0.010 0.000 1.289 467 Y HN -0.186 nan 8.280 nan 0.000 0.548 468 P HA 0.108 nan 4.420 nan 0.000 0.262 468 P C -1.017 176.160 177.300 -0.205 0.000 1.182 468 P CA 0.604 63.681 63.100 -0.039 0.000 0.761 468 P CB 0.633 32.290 31.700 -0.072 0.000 0.795 469 S N 1.698 117.200 115.700 -0.329 0.000 2.556 469 S HA 0.427 4.898 4.470 0.002 0.000 0.280 469 S C -1.402 173.120 174.600 -0.130 0.000 1.141 469 S CA -0.824 57.130 58.200 -0.410 0.000 0.883 469 S CB 0.746 63.722 63.200 -0.374 0.000 1.103 469 S HN 0.310 nan 8.310 nan 0.000 0.453 470 W N 2.645 123.881 121.300 -0.106 0.000 1.903 470 W HA 0.476 5.136 4.660 0.001 0.000 0.349 470 W C -0.607 175.864 176.519 -0.080 0.000 0.814 470 W CA -1.070 56.272 57.345 -0.005 0.000 2.728 470 W CB -0.627 28.802 29.460 -0.052 0.000 1.621 470 W HN 0.483 nan 8.180 nan 0.000 0.644 471 L N 0.592 121.831 121.223 0.028 0.000 2.365 471 L HA 0.454 4.795 4.340 0.002 0.000 0.267 471 L C 0.418 177.308 176.870 0.033 0.000 1.033 471 L CA -1.287 53.502 54.840 -0.085 0.000 0.802 471 L CB 0.630 42.585 42.059 -0.173 0.000 1.267 471 L HN -0.296 nan 8.230 nan 0.000 0.457 472 Q N 1.144 120.978 119.800 0.057 0.000 2.293 472 Q HA 0.284 4.626 4.340 0.002 0.000 0.263 472 Q C -1.223 174.917 176.000 0.232 0.000 1.002 472 Q CA 0.367 56.260 55.803 0.151 0.000 0.910 472 Q CB 0.709 29.525 28.738 0.130 0.000 1.185 472 Q HN 0.282 nan 8.270 nan 0.000 0.401 473 D N 0.942 121.475 120.400 0.221 0.000 2.559 473 D HA 0.597 5.238 4.640 0.002 0.000 0.250 473 D C -1.395 174.935 176.300 0.050 0.000 1.135 473 D CA -0.413 53.696 54.000 0.181 0.000 0.955 473 D CB 1.908 42.800 40.800 0.152 0.000 1.442 473 D HN 0.324 nan 8.370 nan 0.000 0.471 474 F N -0.447 119.393 119.950 -0.184 0.000 2.678 474 F HA 0.575 5.103 4.527 0.002 0.000 0.308 474 F C -0.755 174.901 175.800 -0.240 0.000 1.118 474 F CA -0.028 57.734 58.000 -0.398 0.000 0.959 474 F CB 1.976 40.561 39.000 -0.692 0.000 1.305 474 F HN 0.436 nan 8.300 nan 0.000 0.443 475 G N 1.911 109.995 108.800 -1.194 0.000 2.495 475 G HA2 0.446 4.408 3.960 0.002 0.000 0.294 475 G HA3 0.446 4.408 3.960 0.002 0.000 0.294 475 G C -2.600 171.597 174.900 -1.172 0.000 1.397 475 G CA -0.729 43.771 45.100 -1.000 0.000 0.790 475 G HN 0.621 nan 8.290 nan 0.000 0.486 476 Y N -0.529 119.391 120.300 -0.633 0.000 2.393 476 Y HA 0.630 5.181 4.550 0.003 0.000 0.341 476 Y C 0.365 176.074 175.900 -0.317 0.000 0.988 476 Y CA -0.820 57.047 58.100 -0.389 0.000 1.078 476 Y CB 2.420 40.729 38.460 -0.251 0.000 1.203 476 Y HN 0.268 nan 8.280 nan 0.000 0.453 477 I N 4.394 124.955 120.570 -0.015 0.000 2.330 477 I HA 0.346 4.517 4.170 0.002 0.000 0.289 477 I C -0.958 175.017 176.117 -0.236 0.000 1.001 477 I CA -0.795 60.454 61.300 -0.085 0.000 1.193 477 I CB 0.967 38.964 38.000 -0.006 0.000 1.345 477 I HN 0.247 nan 8.210 nan 0.000 0.461 478 V N 5.747 125.336 119.914 -0.541 0.000 2.417 478 V HA 0.277 4.398 4.120 0.002 0.000 0.291 478 V C -0.010 175.712 176.094 -0.620 0.000 1.024 478 V CA -0.637 61.270 62.300 -0.655 0.000 0.861 478 V CB 1.762 32.968 31.823 -1.028 0.000 0.985 478 V HN 0.714 nan 8.190 nan 0.000 0.436 479 E N 3.120 123.121 120.200 -0.331 0.000 2.063 479 E HA 0.527 4.878 4.350 0.002 0.000 0.265 479 E C -0.664 175.851 176.600 -0.143 0.000 0.919 479 E CA -0.094 56.184 56.400 -0.203 0.000 0.756 479 E CB 0.946 30.597 29.700 -0.082 0.000 1.120 479 E HN 0.658 nan 8.360 nan 0.000 0.414 480 S N 5.083 120.722 115.700 -0.101 0.000 2.446 480 S HA 0.291 4.762 4.470 0.002 0.000 0.230 480 S C -2.326 172.313 174.600 0.065 0.000 1.051 480 S CA -1.209 56.975 58.200 -0.026 0.000 1.113 480 S CB 0.982 64.142 63.200 -0.066 0.000 1.184 480 S HN 0.351 nan 8.310 nan 0.000 0.435 481 P HA -0.169 nan 4.420 nan 0.000 0.216 481 P C 1.371 178.726 177.300 0.092 0.000 1.150 481 P CA 1.068 64.213 63.100 0.076 0.000 0.843 481 P CB 0.208 31.941 31.700 0.055 0.000 0.787 482 E N -0.296 119.949 120.200 0.076 0.000 2.038 482 E HA -0.237 4.115 4.350 0.002 0.000 0.195 482 E C 1.916 178.602 176.600 0.142 0.000 1.000 482 E CA 1.523 57.976 56.400 0.087 0.000 0.803 482 E CB -0.553 29.183 29.700 0.061 0.000 0.750 482 E HN 0.102 nan 8.360 nan 0.000 0.448 483 A N 1.010 123.924 122.820 0.157 0.000 1.930 483 A HA -0.015 4.306 4.320 0.002 0.000 0.217 483 A C 2.365 180.135 177.584 0.309 0.000 1.175 483 A CA 1.629 53.825 52.037 0.266 0.000 0.627 483 A CB -0.641 18.397 19.000 0.063 0.000 0.815 483 A HN 0.424 nan 8.150 nan 0.000 0.443 484 A N 0.001 122.993 122.820 0.286 0.000 1.933 484 A HA -0.155 4.167 4.320 0.002 0.000 0.218 484 A C 2.082 179.709 177.584 0.071 0.000 1.175 484 A CA 1.834 53.968 52.037 0.161 0.000 0.628 484 A CB -0.386 18.760 19.000 0.243 0.000 0.814 484 A HN 0.546 nan 8.150 nan 0.000 0.444 485 K N -0.498 119.960 120.400 0.096 0.000 2.097 485 K HA -0.139 4.183 4.320 0.002 0.000 0.205 485 K C 2.292 178.918 176.600 0.044 0.000 1.050 485 K CA 1.531 57.854 56.287 0.060 0.000 0.938 485 K CB -0.176 32.361 32.500 0.062 0.000 0.718 485 K HN 0.615 nan 8.250 nan 0.000 0.442 486 Q N 0.556 120.413 119.800 0.095 0.000 2.084 486 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 486 Q C 2.154 178.129 176.000 -0.042 0.000 0.978 486 Q CA 1.150 56.993 55.803 0.067 0.000 0.844 486 Q CB -0.184 28.680 28.738 0.211 0.000 0.898 486 Q HN 0.180 nan 8.270 nan 0.000 0.426 487 L N 1.330 122.525 121.223 -0.047 0.000 2.079 487 L HA -0.215 4.126 4.340 0.002 0.000 0.210 487 L C 1.424 178.210 176.870 -0.140 0.000 1.081 487 L CA 1.923 56.654 54.840 -0.180 0.000 0.752 487 L CB -0.436 41.434 42.059 -0.314 0.000 0.896 487 L HN 0.108 nan 8.230 nan 0.000 0.433 488 D N -0.039 120.308 120.400 -0.089 0.000 2.097 488 D HA -0.137 4.505 4.640 0.002 0.000 0.195 488 D C 2.189 178.425 176.300 -0.107 0.000 0.989 488 D CA 1.663 55.614 54.000 -0.081 0.000 0.827 488 D CB -0.251 40.523 40.800 -0.043 0.000 0.966 488 D HN 0.506 nan 8.370 nan 0.000 0.456 489 A N 0.789 123.555 122.820 -0.090 0.000 1.930 489 A HA -0.132 4.189 4.320 0.002 0.000 0.217 489 A C 1.951 179.448 177.584 -0.145 0.000 1.175 489 A CA 1.304 53.281 52.037 -0.101 0.000 0.627 489 A CB -0.067 18.897 19.000 -0.061 0.000 0.815 489 A HN 0.005 nan 8.150 nan 0.000 0.443 490 K N -1.552 118.761 120.400 -0.145 0.000 2.352 490 K HA 0.358 4.680 4.320 0.002 0.000 0.194 490 K C 1.362 177.871 176.600 -0.152 0.000 1.038 490 K CA 0.459 56.664 56.287 -0.137 0.000 1.023 490 K CB 0.326 32.751 32.500 -0.124 0.000 0.840 490 K HN 0.546 nan 8.250 nan 0.000 0.519 491 L N -1.195 119.917 121.223 -0.185 0.000 2.603 491 L HA 0.200 4.542 4.340 0.002 0.000 0.189 491 L C 1.567 178.308 176.870 -0.214 0.000 1.082 491 L CA 0.181 54.946 54.840 -0.125 0.000 0.921 491 L CB -0.047 41.999 42.059 -0.022 0.000 1.694 491 L HN -0.124 nan 8.230 nan 0.000 0.491 492 L N 0.622 121.752 121.223 -0.154 0.000 2.093 492 L HA -0.138 4.203 4.340 0.002 0.000 0.208 492 L C 1.920 178.728 176.870 -0.102 0.000 1.085 492 L CA 1.208 55.987 54.840 -0.101 0.000 0.755 492 L CB -0.534 41.479 42.059 -0.077 0.000 0.904 492 L HN 0.350 nan 8.230 nan 0.000 0.435 493 D N -0.191 120.115 120.400 -0.156 0.000 2.084 493 D HA -0.108 4.534 4.640 0.002 0.000 0.196 493 D C -0.448 175.701 176.300 -0.252 0.000 0.985 493 D CA 1.238 55.152 54.000 -0.144 0.000 0.826 493 D CB -1.567 39.146 40.800 -0.146 0.000 0.978 493 D HN 0.220 nan 8.370 nan 0.000 0.456 494 P HA -0.150 nan 4.420 nan 0.000 0.216 494 P C 1.506 178.471 177.300 -0.558 0.000 1.150 494 P CA 1.364 64.049 63.100 -0.692 0.000 0.837 494 P CB -0.079 30.791 31.700 -1.382 0.000 0.786 495 Q N -1.325 118.187 119.800 -0.480 0.000 2.061 495 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 495 Q C 2.064 178.145 176.000 0.134 0.000 0.984 495 Q CA 1.603 57.454 55.803 0.081 0.000 0.846 495 Q CB -0.675 28.234 28.738 0.285 0.000 0.902 495 Q HN 0.328 nan 8.270 nan 0.000 0.421 496 W N 1.463 122.688 121.300 -0.125 0.000 2.436 496 W HA -0.127 4.533 4.660 0.001 0.000 0.284 496 W C 1.933 178.339 176.519 -0.189 0.000 1.225 496 W CA 1.244 58.520 57.345 -0.115 0.000 1.271 496 W CB 0.042 29.432 29.460 -0.117 0.000 1.114 496 W HN 0.202 nan 8.180 nan 0.000 0.559 497 K N 0.061 120.267 120.400 -0.323 0.000 2.044 497 K HA -0.281 4.041 4.320 0.002 0.000 0.210 497 K C 1.733 177.928 176.600 -0.674 0.000 1.049 497 K CA 2.342 58.283 56.287 -0.576 0.000 0.927 497 K CB -0.831 31.206 32.500 -0.771 0.000 0.713 497 K HN 0.201 nan 8.250 nan 0.000 0.443 498 Y N -0.441 119.705 120.300 -0.258 0.000 2.436 498 Y HA 0.072 4.624 4.550 0.002 0.000 0.288 498 Y C 2.425 178.108 175.900 -0.363 0.000 1.112 498 Y CA 0.437 58.371 58.100 -0.277 0.000 1.220 498 Y CB 0.445 38.762 38.460 -0.239 0.000 1.073 498 Y HN 0.049 nan 8.280 nan 0.000 0.552 499 S N 0.207 115.751 115.700 -0.259 0.000 2.470 499 S HA -0.166 4.306 4.470 0.002 0.000 0.225 499 S C 1.896 176.182 174.600 -0.524 0.000 1.006 499 S CA 0.882 58.912 58.200 -0.284 0.000 0.934 499 S CB -0.289 62.893 63.200 -0.030 0.000 0.778 499 S HN 0.588 nan 8.310 nan 0.000 0.517 500 Q N 1.305 120.521 119.800 -0.974 0.000 2.291 500 Q HA -0.087 4.254 4.340 0.002 0.000 0.206 500 Q C 1.062 176.730 176.000 -0.555 0.000 0.976 500 Q CA 1.017 56.055 55.803 -1.275 0.000 0.875 500 Q CB -0.346 27.443 28.738 -1.582 0.000 0.927 500 Q HN 0.317 nan 8.270 nan 0.000 0.450 501 E N 1.354 121.326 120.200 -0.380 0.000 2.268 501 E HA -0.113 4.238 4.350 0.002 0.000 0.195 501 E C 1.828 178.341 176.600 -0.146 0.000 0.995 501 E CA 1.719 57.991 56.400 -0.215 0.000 0.836 501 E CB -0.090 29.515 29.700 -0.158 0.000 0.763 501 E HN 0.685 nan 8.360 nan 0.000 0.491 502 T N -1.968 112.500 114.554 -0.143 0.000 3.107 502 T HA 0.402 4.754 4.350 0.002 0.000 0.249 502 T C 0.846 175.531 174.700 -0.025 0.000 1.096 502 T CA 0.141 62.204 62.100 -0.062 0.000 1.012 502 T CB 0.112 68.962 68.868 -0.030 0.000 0.977 502 T HN 0.070 nan 8.240 nan 0.000 0.527 503 A N 2.058 124.850 122.820 -0.046 0.000 2.488 503 A HA 0.454 4.775 4.320 0.002 0.000 0.249 503 A C 1.652 179.266 177.584 0.050 0.000 1.083 503 A CA 0.163 52.229 52.037 0.048 0.000 0.768 503 A CB 0.159 19.220 19.000 0.101 0.000 1.017 503 A HN 0.540 nan 8.150 nan 0.000 0.496 504 T N -0.345 114.254 114.554 0.074 0.000 3.054 504 T HA 0.255 4.606 4.350 0.002 0.000 0.259 504 T C 0.344 175.087 174.700 0.071 0.000 1.092 504 T CA 0.795 62.932 62.100 0.061 0.000 1.121 504 T CB -0.193 68.711 68.868 0.059 0.000 0.912 504 T HN 0.448 nan 8.240 nan 0.000 0.489 505 V N 1.735 121.709 119.914 0.101 0.000 2.686 505 V HA 0.656 4.777 4.120 0.002 0.000 0.306 505 V C -1.657 174.522 176.094 0.143 0.000 1.065 505 V CA -0.966 61.398 62.300 0.106 0.000 0.894 505 V CB 1.928 33.812 31.823 0.102 0.000 1.004 505 V HN 0.341 nan 8.190 nan 0.000 0.424 506 D N 2.301 122.772 120.400 0.118 0.000 2.365 506 D HA 0.209 4.851 4.640 0.002 0.000 0.235 506 D C 0.391 176.700 176.300 0.016 0.000 1.368 506 D CA -0.530 53.526 54.000 0.094 0.000 1.001 506 D CB 1.124 42.009 40.800 0.141 0.000 1.364 506 D HN 0.523 nan 8.370 nan 0.000 0.577 507 Y N 2.707 123.036 120.300 0.049 0.000 2.256 507 Y HA -0.002 4.549 4.550 0.002 0.000 0.288 507 Y C 1.773 177.689 175.900 0.027 0.000 1.155 507 Y CA 1.449 59.563 58.100 0.024 0.000 1.203 507 Y CB -0.650 37.809 38.460 -0.001 0.000 0.980 507 Y HN 0.271 nan 8.280 nan 0.000 0.530 508 A N 0.903 123.330 122.820 -0.656 0.000 2.119 508 A HA 0.033 4.355 4.320 0.002 0.000 0.217 508 A C 2.013 179.524 177.584 -0.122 0.000 1.153 508 A CA 1.016 52.823 52.037 -0.384 0.000 0.692 508 A CB -0.388 18.318 19.000 -0.490 0.000 0.799 508 A HN 0.571 nan 8.150 nan 0.000 0.458 509 R N -1.935 118.518 120.500 -0.079 0.000 2.535 509 R HA 0.269 4.611 4.340 0.002 0.000 0.323 509 R C 0.893 177.192 176.300 -0.001 0.000 0.979 509 R CA 0.388 56.471 56.100 -0.028 0.000 1.120 509 R CB 0.404 30.688 30.300 -0.026 0.000 1.306 509 R HN 0.540 nan 8.270 nan 0.000 0.540 510 G N 2.082 110.892 108.800 0.018 0.000 2.225 510 G HA2 -0.283 3.679 3.960 0.002 0.000 0.267 510 G HA3 -0.283 3.679 3.960 0.002 0.000 0.267 510 G C 0.102 175.022 174.900 0.033 0.000 1.024 510 G CA 0.128 45.249 45.100 0.035 0.000 0.784 510 G HN 0.262 nan 8.290 nan 0.000 0.507 511 I N -0.460 120.131 120.570 0.035 0.000 2.365 511 I HA 0.482 4.654 4.170 0.002 0.000 0.291 511 I C 0.635 176.782 176.117 0.050 0.000 1.004 511 I CA -0.519 60.802 61.300 0.035 0.000 1.311 511 I CB 1.688 39.706 38.000 0.031 0.000 1.401 511 I HN 0.199 nan 8.210 nan 0.000 0.491 512 c N 7.255 125.880 118.600 0.042 0.000 3.384 512 c HA 0.379 4.951 4.570 0.002 0.000 0.294 512 c C -0.519 173.592 174.090 0.035 0.000 1.062 512 c CA -0.584 55.772 56.329 0.044 0.000 1.325 512 c CB -1.012 41.524 42.510 0.043 0.000 1.793 512 c HN 0.792 nan 8.230 nan 0.000 0.563 513 N N 0.000 118.722 118.700 0.036 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 0.029 0.000 0.885 513 N CB 0.000 38.503 38.487 0.027 0.000 1.341 513 N HN 0.000 nan 8.380 nan 0.000 0.667