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 2iou_1_F DATA FIRST_RESID 5 DATA SEQUENCE VQFRGGTTAQ HATFTGAARE ITVDTDKNTV VVHDGATAGG FPLARHDLVK DATA SEQUENCE TAFIKADKSA VAFTRTGNAT ASIKAGTIVE VNGKLVQFTA DTAITMPALT DATA SEQUENCE AGTDYAIYVC DDGTVRADSN FSAPTGYTST TARKVGGFHY APGSNAAAQA DATA SEQUENCE GGNTTAQINE YSLWDIKFRP AALDPRGMTL VAGAFWADIY LLGVNHLTDG DATA SEQUENCE TSKYNVTIAD GSASPKKSTK FGGDGSAAYS DGAWYNFAEV MTHHGKRLPN DATA SEQUENCE YNEFQALAFG TTEATSSGGT DVPTTGVNGT GATSAWNIFT SKWGVVQASG DATA SEQUENCE CLWTWGNEFG GVNGASEYTA NTGGRGSVYA QPAAALFGGA WNGTSLSGSR DATA SEQUENCE AALWYSGPSF SFAFFGARGV CDHLIL 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.093 176.094 -0.002 0.000 1.182 5 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 5 V CB 0.000 31.774 31.823 -0.082 0.000 1.184 6 Q N 2.358 122.116 119.800 -0.069 0.000 2.331 6 Q HA 0.689 5.029 4.340 -0.000 0.000 0.272 6 Q C -1.833 174.138 176.000 -0.049 0.000 1.062 6 Q CA -0.508 55.321 55.803 0.044 0.000 0.806 6 Q CB 3.188 31.956 28.738 0.051 0.000 1.312 6 Q HN 0.616 nan 8.270 nan 0.000 0.431 7 F N 0.783 120.760 119.950 0.045 0.000 2.421 7 F HA 0.454 4.981 4.527 -0.000 0.000 0.337 7 F C 0.819 176.656 175.800 0.062 0.000 1.105 7 F CA -0.929 57.107 58.000 0.059 0.000 1.049 7 F CB 1.133 40.180 39.000 0.079 0.000 1.139 7 F HN 0.177 nan 8.300 nan 0.000 0.479 8 R N 1.164 121.787 120.500 0.204 0.000 2.490 8 R HA 0.441 4.781 4.340 -0.000 0.000 0.280 8 R C 0.449 176.853 176.300 0.174 0.000 1.077 8 R CA 0.263 56.440 56.100 0.128 0.000 1.065 8 R CB 1.049 31.370 30.300 0.035 0.000 1.003 8 R HN 1.003 nan 8.270 nan 0.000 0.470 9 G N 0.222 109.102 108.800 0.132 0.000 2.691 9 G HA2 0.460 4.420 3.960 -0.000 0.000 0.169 9 G HA3 0.460 4.420 3.960 -0.000 0.000 0.169 9 G C 0.089 175.034 174.900 0.075 0.000 1.638 9 G CA 0.321 45.538 45.100 0.195 0.000 0.822 9 G HN 0.946 nan 8.290 nan 0.000 0.768 10 G N -1.013 107.859 108.800 0.120 0.000 2.655 10 G HA2 0.350 4.310 3.960 -0.000 0.000 0.680 10 G HA3 0.350 4.310 3.960 -0.000 0.000 0.680 10 G C 0.225 175.234 174.900 0.182 0.000 1.302 10 G CA 0.378 45.523 45.100 0.075 0.000 0.872 10 G HN 1.759 nan 8.290 nan 0.000 0.540 11 T N -2.198 112.433 114.554 0.129 0.000 2.734 11 T HA 0.440 4.790 4.350 -0.000 0.000 0.314 11 T C 1.830 176.689 174.700 0.264 0.000 1.057 11 T CA 1.155 63.346 62.100 0.152 0.000 1.047 11 T CB 0.603 69.521 68.868 0.083 0.000 0.991 11 T HN 1.235 nan 8.240 nan 0.000 0.540 12 T N 1.073 115.730 114.554 0.171 0.000 2.777 12 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 12 T C 2.466 177.257 174.700 0.152 0.000 1.040 12 T CA 1.052 63.240 62.100 0.147 0.000 1.141 12 T CB -0.850 68.051 68.868 0.055 0.000 0.868 12 T HN 0.789 nan 8.240 nan 0.000 0.444 13 A N 1.522 124.405 122.820 0.104 0.000 1.892 13 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 13 A C 2.308 179.945 177.584 0.087 0.000 1.188 13 A CA 2.170 54.254 52.037 0.078 0.000 0.631 13 A CB -0.927 18.104 19.000 0.051 0.000 0.822 13 A HN 0.549 nan 8.150 nan 0.000 0.447 14 Q N -1.566 118.286 119.800 0.086 0.000 2.124 14 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 14 Q C 1.869 177.922 176.000 0.088 0.000 0.977 14 Q CA 1.941 57.767 55.803 0.039 0.000 0.850 14 Q CB -0.200 28.520 28.738 -0.029 0.000 0.901 14 Q HN 0.852 nan 8.270 nan 0.000 0.429 15 H N -0.669 118.493 119.070 0.154 0.000 2.389 15 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 15 H C 1.883 177.318 175.328 0.178 0.000 1.081 15 H CA 1.279 57.480 56.048 0.254 0.000 1.345 15 H CB -0.115 29.758 29.762 0.185 0.000 1.393 15 H HN 0.434 nan 8.280 nan 0.000 0.520 16 A N 0.300 123.248 122.820 0.213 0.000 1.915 16 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 16 A C 1.565 179.207 177.584 0.097 0.000 1.198 16 A CA 2.145 54.250 52.037 0.114 0.000 0.647 16 A CB -0.919 18.126 19.000 0.076 0.000 0.825 16 A HN 0.508 nan 8.150 nan 0.000 0.456 17 T N -3.871 110.752 114.554 0.115 0.000 3.332 17 T HA 0.559 4.909 4.350 -0.000 0.000 0.385 17 T C -0.804 174.013 174.700 0.194 0.000 1.695 17 T CA -0.489 61.675 62.100 0.108 0.000 1.397 17 T CB -0.036 68.872 68.868 0.068 0.000 1.100 17 T HN 0.668 nan 8.240 nan 0.000 0.669 18 F N 1.146 121.101 119.950 0.009 0.000 2.635 18 F HA 0.584 5.111 4.527 -0.000 0.000 0.314 18 F C -1.744 174.069 175.800 0.021 0.000 1.119 18 F CA -1.008 56.984 58.000 -0.013 0.000 1.000 18 F CB 1.738 40.702 39.000 -0.060 0.000 1.278 18 F HN 0.255 nan 8.300 nan 0.000 0.446 19 T N 4.914 119.371 114.554 -0.162 0.000 2.892 19 T HA 0.599 4.949 4.350 -0.000 0.000 0.311 19 T C 0.178 174.580 174.700 -0.497 0.000 1.033 19 T CA -0.401 61.484 62.100 -0.358 0.000 0.991 19 T CB 1.006 69.828 68.868 -0.077 0.000 0.981 19 T HN 0.971 nan 8.240 nan 0.000 0.457 20 G N 1.930 110.097 108.800 -1.055 0.000 2.527 20 G HA2 0.550 4.510 3.960 -0.000 0.000 0.248 20 G HA3 0.550 4.510 3.960 -0.000 0.000 0.248 20 G C 0.322 175.111 174.900 -0.186 0.000 1.231 20 G CA -0.578 44.139 45.100 -0.639 0.000 0.838 20 G HN 0.944 nan 8.290 nan 0.000 0.570 21 A N 0.708 123.499 122.820 -0.048 0.000 2.386 21 A HA 0.631 4.951 4.320 -0.000 0.000 0.246 21 A C 1.185 178.803 177.584 0.057 0.000 1.089 21 A CA 0.281 52.329 52.037 0.018 0.000 0.790 21 A CB -0.057 18.962 19.000 0.031 0.000 1.042 21 A HN 2.086 nan 8.150 nan 0.000 0.497 22 A N 0.448 123.306 122.820 0.063 0.000 2.573 22 A HA 0.371 4.691 4.320 -0.000 0.000 0.250 22 A C 1.111 178.740 177.584 0.075 0.000 1.049 22 A CA 0.906 52.986 52.037 0.073 0.000 0.767 22 A CB -0.641 18.389 19.000 0.050 0.000 0.965 22 A HN 1.233 nan 8.150 nan 0.000 0.514 23 R N -0.445 120.110 120.500 0.092 0.000 3.854 23 R HA -0.136 4.204 4.340 -0.000 0.000 0.430 23 R C 0.120 176.491 176.300 0.118 0.000 1.068 23 R CA 1.379 57.531 56.100 0.087 0.000 1.104 23 R CB -1.784 28.552 30.300 0.060 0.000 1.729 23 R HN 0.918 nan 8.270 nan 0.000 0.533 24 E N 1.041 121.328 120.200 0.145 0.000 2.331 24 E HA 0.379 4.729 4.350 -0.000 0.000 0.272 24 E C -0.505 176.261 176.600 0.275 0.000 1.036 24 E CA -0.313 56.190 56.400 0.172 0.000 0.864 24 E CB 0.673 30.430 29.700 0.096 0.000 1.035 24 E HN 0.177 nan 8.360 nan 0.000 0.408 25 I N 3.713 124.447 120.570 0.274 0.000 2.418 25 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 25 I C 0.163 176.465 176.117 0.307 0.000 1.008 25 I CA -0.448 61.003 61.300 0.252 0.000 1.104 25 I CB 1.840 39.902 38.000 0.103 0.000 1.264 25 I HN 0.540 nan 8.210 nan 0.000 0.438 26 T N 2.714 117.486 114.554 0.363 0.000 2.938 26 T HA 0.728 5.078 4.350 -0.000 0.000 0.285 26 T C -0.557 174.304 174.700 0.269 0.000 1.028 26 T CA -0.795 61.551 62.100 0.410 0.000 1.005 26 T CB 2.118 71.393 68.868 0.678 0.000 1.157 26 T HN 0.156 nan 8.240 nan 0.000 0.550 27 V N 2.018 122.106 119.914 0.290 0.000 2.380 27 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 27 V C -0.368 175.857 176.094 0.218 0.000 1.015 27 V CA -0.875 61.523 62.300 0.165 0.000 0.834 27 V CB 1.226 33.118 31.823 0.116 0.000 1.009 27 V HN 1.038 nan 8.190 nan 0.000 0.428 28 D N 3.838 124.269 120.400 0.052 0.000 2.349 28 D HA -0.004 4.636 4.640 -0.000 0.000 0.266 28 D C 1.489 177.827 176.300 0.062 0.000 1.293 28 D CA 0.464 54.465 54.000 0.001 0.000 0.926 28 D CB 1.678 42.331 40.800 -0.245 0.000 1.090 28 D HN 0.724 nan 8.370 nan 0.000 0.502 29 T N 0.565 115.190 114.554 0.119 0.000 3.035 29 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 29 T C 1.084 175.818 174.700 0.056 0.000 1.109 29 T CA 0.523 62.672 62.100 0.082 0.000 1.119 29 T CB 0.274 69.194 68.868 0.086 0.000 0.900 29 T HN 0.205 nan 8.240 nan 0.000 0.503 30 D N 1.796 122.228 120.400 0.054 0.000 2.110 30 D HA 0.028 4.668 4.640 -0.000 0.000 0.202 30 D C 2.194 178.506 176.300 0.019 0.000 0.975 30 D CA 0.989 55.010 54.000 0.036 0.000 0.839 30 D CB -0.053 40.770 40.800 0.038 0.000 0.996 30 D HN 0.431 nan 8.370 nan 0.000 0.464 31 K N 0.362 120.764 120.400 0.004 0.000 2.296 31 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 31 K C -0.006 176.593 176.600 -0.003 0.000 1.048 31 K CA 0.118 56.399 56.287 -0.009 0.000 0.966 31 K CB -0.047 32.432 32.500 -0.035 0.000 0.754 31 K HN 0.183 nan 8.250 nan 0.000 0.466 32 N N 0.980 119.683 118.700 0.005 0.000 2.738 32 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 32 N C -0.718 174.790 175.510 -0.004 0.000 1.047 32 N CA 0.505 53.560 53.050 0.009 0.000 0.707 32 N CB -0.649 37.846 38.487 0.015 0.000 0.937 32 N HN 0.194 nan 8.380 nan 0.000 0.545 33 T N -1.134 113.409 114.554 -0.020 0.000 2.864 33 T HA 0.524 4.874 4.350 -0.000 0.000 0.299 33 T C -0.484 174.186 174.700 -0.049 0.000 1.166 33 T CA -0.532 61.548 62.100 -0.034 0.000 1.007 33 T CB 1.798 70.643 68.868 -0.039 0.000 1.219 33 T HN -0.058 nan 8.240 nan 0.000 0.506 34 V N 2.743 122.622 119.914 -0.058 0.000 2.649 34 V HA 0.490 4.610 4.120 -0.000 0.000 0.292 34 V C -0.183 175.870 176.094 -0.068 0.000 1.055 34 V CA -0.292 61.969 62.300 -0.066 0.000 1.023 34 V CB 1.497 33.268 31.823 -0.087 0.000 0.992 34 V HN 0.691 nan 8.190 nan 0.000 0.480 35 V N 5.617 125.499 119.914 -0.053 0.000 2.407 35 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 35 V C -0.096 175.911 176.094 -0.145 0.000 1.018 35 V CA -0.614 61.607 62.300 -0.130 0.000 0.842 35 V CB 1.650 33.359 31.823 -0.191 0.000 0.996 35 V HN 0.601 nan 8.190 nan 0.000 0.426 36 V N 5.015 124.854 119.914 -0.125 0.000 2.686 36 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 36 V C 0.047 176.048 176.094 -0.156 0.000 1.057 36 V CA -0.437 61.838 62.300 -0.042 0.000 1.012 36 V CB 0.947 32.779 31.823 0.015 0.000 1.006 36 V HN 0.819 nan 8.190 nan 0.000 0.477 37 H N 2.988 122.141 119.070 0.138 0.000 2.731 37 H HA 0.392 4.948 4.556 -0.000 0.000 0.368 37 H C -0.341 175.075 175.328 0.147 0.000 1.168 37 H CA -0.546 55.583 56.048 0.135 0.000 1.181 37 H CB 2.567 32.309 29.762 -0.034 0.000 1.743 37 H HN 0.824 nan 8.280 nan 0.000 0.547 38 D N -0.631 119.954 120.400 0.308 0.000 2.500 38 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 38 D C 1.373 177.751 176.300 0.130 0.000 1.140 38 D CA 0.554 54.670 54.000 0.193 0.000 0.830 38 D CB 0.767 41.701 40.800 0.224 0.000 1.055 38 D HN 0.922 nan 8.370 nan 0.000 0.512 39 G N 0.077 108.948 108.800 0.118 0.000 2.176 39 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.232 39 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.232 39 G C 0.820 175.751 174.900 0.052 0.000 0.986 39 G CA 0.347 45.485 45.100 0.062 0.000 0.643 39 G HN 0.872 nan 8.290 nan 0.000 0.522 40 A N -0.997 121.864 122.820 0.070 0.000 1.852 40 A HA 0.599 4.919 4.320 -0.000 0.000 0.205 40 A C 1.094 178.693 177.584 0.026 0.000 1.757 40 A CA 1.619 53.686 52.037 0.050 0.000 1.088 40 A CB -0.028 19.010 19.000 0.063 0.000 1.079 40 A HN 0.916 nan 8.150 nan 0.000 0.524 41 T N 2.545 117.115 114.554 0.027 0.000 2.769 41 T HA 0.509 4.859 4.350 -0.000 0.000 0.293 41 T C 0.351 174.972 174.700 -0.131 0.000 0.931 41 T CA 0.306 62.359 62.100 -0.079 0.000 1.139 41 T CB 0.844 69.581 68.868 -0.220 0.000 0.881 41 T HN 0.696 nan 8.240 nan 0.000 0.532 42 A N 2.848 125.613 122.820 -0.092 0.000 2.520 42 A HA 0.527 4.847 4.320 -0.000 0.000 0.245 42 A C 1.636 179.151 177.584 -0.116 0.000 1.072 42 A CA 0.175 52.170 52.037 -0.069 0.000 0.761 42 A CB -0.748 18.241 19.000 -0.019 0.000 1.004 42 A HN 1.666 nan 8.150 nan 0.000 0.499 43 G N 1.271 110.030 108.800 -0.068 0.000 2.225 43 G HA2 0.133 4.093 3.960 -0.000 0.000 0.254 43 G HA3 0.133 4.093 3.960 -0.000 0.000 0.254 43 G C 1.794 176.563 174.900 -0.219 0.000 0.988 43 G CA 0.780 45.846 45.100 -0.058 0.000 0.625 43 G HN 2.980 nan 8.290 nan 0.000 0.527 44 G N -0.509 108.062 108.800 -0.382 0.000 2.566 44 G HA2 0.052 4.012 3.960 -0.000 0.000 0.280 44 G HA3 0.052 4.012 3.960 -0.000 0.000 0.280 44 G C -0.066 174.230 174.900 -1.006 0.000 1.225 44 G CA 0.466 45.154 45.100 -0.686 0.000 0.966 44 G HN 1.436 nan 8.290 nan 0.000 0.560 45 F N 1.198 120.968 119.950 -0.300 0.000 2.959 45 F HA 0.485 5.012 4.527 -0.000 0.000 0.379 45 F C -2.208 173.485 175.800 -0.178 0.000 1.215 45 F CA -1.365 56.526 58.000 -0.182 0.000 1.190 45 F CB 2.112 41.029 39.000 -0.139 0.000 1.574 45 F HN 0.176 nan 8.300 nan 0.000 0.575 46 P HA 0.070 nan 4.420 nan 0.000 0.265 46 P C -0.123 177.163 177.300 -0.024 0.000 1.187 46 P CA 0.288 63.342 63.100 -0.078 0.000 0.766 46 P CB 0.835 32.477 31.700 -0.096 0.000 0.820 47 L N 1.463 122.666 121.223 -0.034 0.000 2.431 47 L HA 0.622 4.962 4.340 -0.000 0.000 0.260 47 L C 0.723 177.581 176.870 -0.019 0.000 1.098 47 L CA -1.175 53.653 54.840 -0.020 0.000 0.800 47 L CB 0.776 42.820 42.059 -0.024 0.000 1.210 47 L HN 0.314 nan 8.230 nan 0.000 0.465 48 A N 1.276 124.090 122.820 -0.011 0.000 2.289 48 A HA 0.424 4.744 4.320 -0.000 0.000 0.298 48 A C -0.135 177.451 177.584 0.003 0.000 1.208 48 A CA -0.596 51.435 52.037 -0.009 0.000 0.845 48 A CB 0.388 19.381 19.000 -0.012 0.000 1.125 48 A HN 0.586 nan 8.150 nan 0.000 0.517 49 R N 1.134 121.637 120.500 0.006 0.000 2.623 49 R HA 0.004 4.344 4.340 -0.000 0.000 0.271 49 R C 1.131 177.459 176.300 0.046 0.000 1.043 49 R CA -0.107 56.011 56.100 0.030 0.000 1.083 49 R CB 0.243 30.557 30.300 0.023 0.000 0.974 49 R HN 0.990 nan 8.270 nan 0.000 0.436 50 H N 2.870 121.940 119.070 0.000 0.000 2.421 50 H HA -0.137 4.419 4.556 -0.000 0.000 0.298 50 H C 0.435 175.770 175.328 0.012 0.000 1.087 50 H CA 1.565 57.616 56.048 0.006 0.000 1.330 50 H CB 0.484 30.250 29.762 0.006 0.000 1.388 50 H HN 0.531 nan 8.280 nan 0.000 0.526 51 D N 0.823 121.288 120.400 0.108 0.000 2.239 51 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 51 D C 2.124 178.407 176.300 -0.029 0.000 0.993 51 D CA 0.745 54.781 54.000 0.060 0.000 0.874 51 D CB -0.050 40.788 40.800 0.064 0.000 0.922 51 D HN 0.445 nan 8.370 nan 0.000 0.464 52 L N 0.568 121.759 121.223 -0.052 0.000 2.599 52 L HA -0.021 4.319 4.340 -0.000 0.000 0.230 52 L C 1.746 178.558 176.870 -0.097 0.000 1.141 52 L CA 0.170 54.977 54.840 -0.056 0.000 0.877 52 L CB 0.253 42.292 42.059 -0.033 0.000 1.009 52 L HN -0.039 nan 8.230 nan 0.000 0.447 53 V N -4.712 115.080 119.914 -0.204 0.000 3.276 53 V HA 0.185 4.305 4.120 -0.000 0.000 0.319 53 V C 0.783 176.734 176.094 -0.240 0.000 1.427 53 V CA -0.612 61.556 62.300 -0.220 0.000 1.102 53 V CB -0.247 31.429 31.823 -0.245 0.000 1.020 53 V HN 0.131 nan 8.190 nan 0.000 0.456 54 K N 2.161 122.444 120.400 -0.195 0.000 2.489 54 K HA 0.209 4.529 4.320 -0.000 0.000 0.278 54 K C 1.316 177.914 176.600 -0.004 0.000 1.000 54 K CA 1.389 57.640 56.287 -0.061 0.000 1.012 54 K CB 0.242 32.750 32.500 0.013 0.000 0.903 54 K HN 0.922 nan 8.250 nan 0.000 0.485 55 T N -0.983 113.596 114.554 0.042 0.000 6.386 55 T HA -0.254 4.096 4.350 -0.000 0.000 0.278 55 T C 0.147 174.901 174.700 0.089 0.000 2.163 55 T CA 0.598 62.734 62.100 0.061 0.000 3.541 55 T CB -2.199 66.698 68.868 0.048 0.000 1.383 55 T HN 0.798 nan 8.240 nan 0.000 1.186 56 A N 0.656 123.523 122.820 0.077 0.000 2.520 56 A HA 0.578 4.898 4.320 -0.000 0.000 0.235 56 A C -0.150 177.573 177.584 0.233 0.000 1.065 56 A CA 0.411 52.513 52.037 0.108 0.000 0.764 56 A CB -0.014 19.014 19.000 0.046 0.000 1.002 56 A HN 1.451 nan 8.150 nan 0.000 0.502 57 F N 2.187 122.151 119.950 0.024 0.000 2.915 57 F HA 0.548 5.075 4.527 -0.000 0.000 0.350 57 F C -1.175 174.639 175.800 0.022 0.000 1.248 57 F CA -0.888 57.131 58.000 0.031 0.000 1.084 57 F CB 1.099 40.122 39.000 0.038 0.000 1.391 57 F HN 0.406 nan 8.300 nan 0.000 0.548 58 I N 6.178 126.514 120.570 -0.389 0.000 2.410 58 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 58 I C -0.658 175.205 176.117 -0.424 0.000 1.009 58 I CA -0.661 60.449 61.300 -0.317 0.000 1.111 58 I CB 1.861 39.780 38.000 -0.135 0.000 1.262 58 I HN 0.392 nan 8.210 nan 0.000 0.443 59 K N 3.717 123.884 120.400 -0.388 0.000 2.123 59 K HA 0.600 4.920 4.320 -0.000 0.000 0.259 59 K C 0.792 177.284 176.600 -0.180 0.000 0.960 59 K CA -0.515 55.580 56.287 -0.320 0.000 0.872 59 K CB 2.201 34.514 32.500 -0.311 0.000 1.079 59 K HN 0.707 nan 8.250 nan 0.000 0.440 60 A N 1.707 124.441 122.820 -0.144 0.000 1.902 60 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 60 A C 0.548 178.083 177.584 -0.081 0.000 1.181 60 A CA 1.645 53.626 52.037 -0.093 0.000 0.623 60 A CB -0.172 18.784 19.000 -0.074 0.000 0.818 60 A HN 0.762 nan 8.150 nan 0.000 0.443 61 D N -1.001 119.342 120.400 -0.096 0.000 2.454 61 D HA 0.330 4.970 4.640 -0.000 0.000 0.247 61 D C 0.376 176.628 176.300 -0.080 0.000 1.129 61 D CA -0.475 53.481 54.000 -0.073 0.000 0.877 61 D CB 0.787 41.546 40.800 -0.067 0.000 1.082 61 D HN 0.324 nan 8.370 nan 0.000 0.537 62 K N 1.214 121.589 120.400 -0.040 0.000 2.458 62 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 62 K C 0.954 177.606 176.600 0.086 0.000 1.024 62 K CA 0.025 56.313 56.287 0.001 0.000 1.108 62 K CB 0.123 32.629 32.500 0.010 0.000 0.846 62 K HN 0.236 nan 8.250 nan 0.000 0.518 63 S N -0.238 115.503 115.700 0.068 0.000 2.575 63 S HA 0.319 4.789 4.470 -0.000 0.000 0.215 63 S C 0.623 175.330 174.600 0.179 0.000 0.966 63 S CA -0.439 57.853 58.200 0.152 0.000 0.911 63 S CB 0.185 63.445 63.200 0.099 0.000 0.780 63 S HN 0.334 nan 8.310 nan 0.000 0.514 64 A N 0.423 123.193 122.820 -0.084 0.000 2.486 64 A HA 0.807 5.127 4.320 -0.000 0.000 0.289 64 A C -0.284 176.660 177.584 -1.067 0.000 1.176 64 A CA -0.713 51.047 52.037 -0.462 0.000 0.757 64 A CB 1.080 19.932 19.000 -0.246 0.000 1.337 64 A HN 0.339 nan 8.150 nan 0.000 0.423 65 V N 0.211 119.346 119.914 -1.298 0.000 3.185 65 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 65 V C 1.511 177.284 176.094 -0.535 0.000 1.090 65 V CA 0.816 62.591 62.300 -0.875 0.000 1.107 65 V CB 1.493 33.090 31.823 -0.377 0.000 1.061 65 V HN 1.404 nan 8.190 nan 0.000 0.480 66 A N 4.029 126.449 122.820 -0.667 0.000 2.167 66 A HA 0.271 4.591 4.320 -0.000 0.000 0.214 66 A C 0.330 177.440 177.584 -0.791 0.000 1.151 66 A CA 0.603 52.148 52.037 -0.821 0.000 0.735 66 A CB -0.307 18.110 19.000 -0.971 0.000 0.802 66 A HN 0.621 nan 8.150 nan 0.000 0.467 67 F N -0.065 119.824 119.950 -0.102 0.000 2.520 67 F HA 0.498 5.025 4.527 -0.000 0.000 0.322 67 F C 0.460 176.193 175.800 -0.112 0.000 1.103 67 F CA -1.028 56.901 58.000 -0.117 0.000 0.926 67 F CB 1.406 40.337 39.000 -0.116 0.000 1.154 67 F HN -0.048 nan 8.300 nan 0.000 0.453 68 T N -0.600 113.985 114.554 0.052 0.000 2.902 68 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 68 T C -0.249 174.431 174.700 -0.033 0.000 1.009 68 T CA -1.030 61.065 62.100 -0.008 0.000 1.051 68 T CB 1.772 70.619 68.868 -0.035 0.000 0.999 68 T HN 0.642 nan 8.240 nan 0.000 0.474 69 R N 0.888 121.353 120.500 -0.058 0.000 2.308 69 R HA 0.367 4.707 4.340 -0.000 0.000 0.305 69 R C 0.780 177.035 176.300 -0.074 0.000 1.053 69 R CA -0.152 55.895 56.100 -0.090 0.000 0.957 69 R CB 0.599 30.844 30.300 -0.093 0.000 1.022 69 R HN 1.005 nan 8.270 nan 0.000 0.461 70 T N -0.427 114.080 114.554 -0.079 0.000 2.985 70 T HA 0.339 4.689 4.350 -0.000 0.000 0.254 70 T C 0.698 175.369 174.700 -0.047 0.000 1.021 70 T CA 0.047 62.112 62.100 -0.058 0.000 0.957 70 T CB 0.958 69.791 68.868 -0.057 0.000 1.047 70 T HN 0.648 nan 8.240 nan 0.000 0.511 71 G N 0.675 109.446 108.800 -0.049 0.000 2.428 71 G HA2 0.357 4.317 3.960 -0.000 0.000 0.304 71 G HA3 0.357 4.317 3.960 -0.000 0.000 0.304 71 G C -0.566 174.327 174.900 -0.011 0.000 1.303 71 G CA -0.668 44.416 45.100 -0.026 0.000 0.825 71 G HN -0.085 nan 8.290 nan 0.000 0.484 72 N N -0.266 118.446 118.700 0.019 0.000 2.205 72 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 72 N C 1.785 177.384 175.510 0.148 0.000 1.015 72 N CA 2.096 55.186 53.050 0.067 0.000 0.862 72 N CB 0.087 38.616 38.487 0.071 0.000 0.986 72 N HN 0.695 nan 8.380 nan 0.000 0.429 73 A N -1.012 121.863 122.820 0.092 0.000 2.508 73 A HA 0.209 4.529 4.320 -0.000 0.000 0.250 73 A C 0.537 178.084 177.584 -0.063 0.000 1.208 73 A CA 0.019 52.097 52.037 0.070 0.000 0.960 73 A CB 0.088 19.117 19.000 0.050 0.000 1.099 73 A HN 0.241 nan 8.150 nan 0.000 0.542 74 T N -1.795 112.712 114.554 -0.078 0.000 2.856 74 T HA 0.778 5.128 4.350 -0.000 0.000 0.283 74 T C -0.545 174.058 174.700 -0.161 0.000 1.008 74 T CA -0.010 62.020 62.100 -0.117 0.000 0.997 74 T CB 1.651 70.475 68.868 -0.074 0.000 0.992 74 T HN 1.129 nan 8.240 nan 0.000 0.454 75 A N 2.303 125.003 122.820 -0.200 0.000 2.539 75 A HA 0.812 5.132 4.320 -0.000 0.000 0.296 75 A C -0.284 177.209 177.584 -0.153 0.000 1.073 75 A CA -0.865 51.047 52.037 -0.207 0.000 0.700 75 A CB 1.862 20.650 19.000 -0.354 0.000 1.296 75 A HN 0.858 nan 8.150 nan 0.000 0.405 76 S N -0.055 115.587 115.700 -0.097 0.000 2.664 76 S HA 0.707 5.177 4.470 -0.000 0.000 0.304 76 S C -0.507 174.088 174.600 -0.008 0.000 1.099 76 S CA -0.406 57.752 58.200 -0.070 0.000 1.003 76 S CB 1.374 64.542 63.200 -0.053 0.000 1.092 76 S HN 0.715 nan 8.310 nan 0.000 0.525 77 I N 1.443 121.978 120.570 -0.058 0.000 2.460 77 I HA 0.400 4.570 4.170 -0.000 0.000 0.298 77 I C -0.497 175.548 176.117 -0.120 0.000 0.989 77 I CA -0.714 60.563 61.300 -0.038 0.000 1.173 77 I CB 0.995 38.843 38.000 -0.254 0.000 1.338 77 I HN 0.488 nan 8.210 nan 0.000 0.456 78 K N 5.392 125.720 120.400 -0.121 0.000 2.295 78 K HA 0.412 4.732 4.320 -0.000 0.000 0.270 78 K C -0.079 176.488 176.600 -0.056 0.000 1.011 78 K CA -0.442 55.787 56.287 -0.097 0.000 0.953 78 K CB 0.923 33.346 32.500 -0.129 0.000 0.956 78 K HN 0.690 nan 8.250 nan 0.000 0.477 79 A N 1.217 124.025 122.820 -0.020 0.000 2.498 79 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 79 A C 1.208 178.793 177.584 0.001 0.000 1.068 79 A CA 0.748 52.798 52.037 0.022 0.000 0.766 79 A CB -0.467 18.541 19.000 0.014 0.000 1.003 79 A HN 0.934 nan 8.150 nan 0.000 0.497 80 G N 1.365 110.181 108.800 0.028 0.000 2.175 80 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 80 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 80 G C 0.399 175.285 174.900 -0.022 0.000 0.982 80 G CA 0.446 45.542 45.100 -0.006 0.000 0.641 80 G HN 1.262 nan 8.290 nan 0.000 0.527 81 T N 1.060 115.625 114.554 0.017 0.000 2.884 81 T HA 0.600 4.950 4.350 -0.000 0.000 0.298 81 T C 0.299 175.057 174.700 0.097 0.000 0.998 81 T CA 0.408 62.502 62.100 -0.011 0.000 1.124 81 T CB 1.611 70.482 68.868 0.004 0.000 0.931 81 T HN 0.385 nan 8.240 nan 0.000 0.531 82 I N 2.781 123.347 120.570 -0.005 0.000 2.512 82 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 82 I C -0.895 175.278 176.117 0.093 0.000 1.069 82 I CA -0.985 60.339 61.300 0.039 0.000 1.056 82 I CB 2.039 40.033 38.000 -0.010 0.000 1.229 82 I HN 0.306 nan 8.210 nan 0.000 0.429 83 V N 4.668 124.695 119.914 0.189 0.000 2.487 83 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 83 V C -0.007 176.200 176.094 0.188 0.000 1.028 83 V CA -0.756 61.718 62.300 0.290 0.000 0.860 83 V CB 2.029 34.073 31.823 0.368 0.000 0.991 83 V HN 0.636 nan 8.190 nan 0.000 0.427 84 E N 3.165 123.474 120.200 0.182 0.000 2.223 84 E HA 0.412 4.762 4.350 -0.000 0.000 0.282 84 E C -1.384 175.304 176.600 0.148 0.000 1.046 84 E CA 0.015 56.511 56.400 0.159 0.000 0.857 84 E CB 1.696 31.477 29.700 0.134 0.000 1.055 84 E HN 0.573 nan 8.360 nan 0.000 0.409 85 V N 5.974 125.968 119.914 0.133 0.000 2.569 85 V HA 0.249 4.369 4.120 -0.000 0.000 0.301 85 V C -0.348 175.801 176.094 0.093 0.000 1.044 85 V CA -0.396 61.969 62.300 0.108 0.000 0.874 85 V CB 1.266 33.147 31.823 0.097 0.000 1.002 85 V HN 0.937 nan 8.190 nan 0.000 0.424 86 N N 5.027 123.782 118.700 0.092 0.000 2.725 86 N HA -0.140 4.600 4.740 -0.000 0.000 0.251 86 N C 0.986 176.518 175.510 0.035 0.000 1.031 86 N CA 1.854 54.944 53.050 0.067 0.000 0.720 86 N CB -1.092 37.430 38.487 0.059 0.000 0.930 86 N HN 2.237 nan 8.380 nan 0.000 0.543 87 G N -1.502 107.329 108.800 0.052 0.000 2.234 87 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 87 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 87 G C 0.002 174.754 174.900 -0.247 0.000 0.987 87 G CA 0.930 45.943 45.100 -0.144 0.000 0.625 87 G HN 0.703 nan 8.290 nan 0.000 0.532 88 K N -0.214 120.163 120.400 -0.038 0.000 2.238 88 K HA 0.736 5.056 4.320 -0.000 0.000 0.239 88 K C -0.525 176.115 176.600 0.067 0.000 0.987 88 K CA -0.979 55.298 56.287 -0.017 0.000 0.857 88 K CB 2.511 35.005 32.500 -0.010 0.000 1.154 88 K HN 0.172 nan 8.250 nan 0.000 0.439 89 L N 2.220 123.470 121.223 0.045 0.000 2.265 89 L HA 0.311 4.651 4.340 -0.000 0.000 0.289 89 L C -1.162 175.702 176.870 -0.011 0.000 1.033 89 L CA -0.831 54.038 54.840 0.048 0.000 0.814 89 L CB 1.028 43.112 42.059 0.041 0.000 1.203 89 L HN 0.294 nan 8.230 nan 0.000 0.423 90 V N 5.178 125.084 119.914 -0.014 0.000 2.472 90 V HA 0.483 4.603 4.120 -0.000 0.000 0.290 90 V C -0.333 175.643 176.094 -0.198 0.000 1.037 90 V CA -0.446 61.776 62.300 -0.130 0.000 0.908 90 V CB 1.599 33.369 31.823 -0.089 0.000 0.985 90 V HN 0.833 nan 8.190 nan 0.000 0.454 91 Q N 3.016 122.555 119.800 -0.436 0.000 2.295 91 Q HA 0.526 4.866 4.340 -0.000 0.000 0.268 91 Q C -2.222 173.469 176.000 -0.514 0.000 1.010 91 Q CA -0.529 55.088 55.803 -0.310 0.000 0.856 91 Q CB 2.075 30.728 28.738 -0.141 0.000 1.349 91 Q HN 0.648 nan 8.270 nan 0.000 0.412 92 F N 2.076 122.028 119.950 0.004 0.000 2.382 92 F HA 0.261 4.788 4.527 -0.000 0.000 0.361 92 F C 1.240 177.034 175.800 -0.011 0.000 1.109 92 F CA -0.566 57.436 58.000 0.003 0.000 1.031 92 F CB 1.852 40.858 39.000 0.011 0.000 1.234 92 F HN 0.630 nan 8.300 nan 0.000 0.445 93 T N -0.767 113.849 114.554 0.104 0.000 3.100 93 T HA 0.548 4.898 4.350 -0.000 0.000 0.253 93 T C 0.576 175.313 174.700 0.062 0.000 1.118 93 T CA 0.291 62.426 62.100 0.058 0.000 1.058 93 T CB 0.127 69.006 68.868 0.018 0.000 0.953 93 T HN 0.497 nan 8.240 nan 0.000 0.515 94 A N 0.680 123.556 122.820 0.094 0.000 2.479 94 A HA 0.633 4.952 4.320 -0.000 0.000 0.296 94 A C -1.295 176.335 177.584 0.077 0.000 1.121 94 A CA -0.883 51.194 52.037 0.066 0.000 0.743 94 A CB 0.964 19.995 19.000 0.053 0.000 1.323 94 A HN 0.155 nan 8.150 nan 0.000 0.415 95 D N 1.598 122.018 120.400 0.032 0.000 2.434 95 D HA 0.389 5.029 4.640 -0.000 0.000 0.252 95 D C -0.279 176.027 176.300 0.011 0.000 1.185 95 D CA 1.382 55.385 54.000 0.005 0.000 0.886 95 D CB 0.486 41.279 40.800 -0.012 0.000 1.148 95 D HN 0.339 nan 8.370 nan 0.000 0.483 96 T N 1.793 116.336 114.554 -0.017 0.000 2.807 96 T HA 0.609 4.959 4.350 -0.000 0.000 0.279 96 T C 0.071 174.736 174.700 -0.059 0.000 0.993 96 T CA -0.730 61.369 62.100 -0.001 0.000 0.970 96 T CB 1.516 70.431 68.868 0.079 0.000 0.950 96 T HN 0.360 nan 8.240 nan 0.000 0.441 97 A N 3.702 126.503 122.820 -0.032 0.000 2.498 97 A HA 0.496 4.816 4.320 -0.000 0.000 0.239 97 A C 0.131 177.672 177.584 -0.072 0.000 1.068 97 A CA -0.179 51.825 52.037 -0.054 0.000 0.766 97 A CB -0.294 18.684 19.000 -0.037 0.000 1.003 97 A HN 0.854 nan 8.150 nan 0.000 0.497 98 I N 1.613 122.118 120.570 -0.108 0.000 2.353 98 I HA 0.157 4.327 4.170 -0.000 0.000 0.293 98 I C 0.490 176.550 176.117 -0.095 0.000 0.992 98 I CA -0.138 61.089 61.300 -0.122 0.000 1.268 98 I CB 1.548 39.432 38.000 -0.193 0.000 1.387 98 I HN 0.556 nan 8.210 nan 0.000 0.478 99 T N 7.543 122.058 114.554 -0.065 0.000 2.799 99 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 99 T C 0.197 174.852 174.700 -0.075 0.000 0.947 99 T CA -0.241 61.828 62.100 -0.053 0.000 1.141 99 T CB 0.081 68.937 68.868 -0.019 0.000 0.891 99 T HN 0.251 nan 8.240 nan 0.000 0.533 100 M N 5.746 125.290 119.600 -0.093 0.000 2.264 100 M HA 0.382 4.862 4.480 -0.000 0.000 0.352 100 M C -1.643 174.569 176.300 -0.146 0.000 1.173 100 M CA -2.935 52.284 55.300 -0.136 0.000 1.075 100 M CB 0.640 33.148 32.600 -0.152 0.000 1.621 100 M HN 0.399 nan 8.290 nan 0.000 0.457 101 P HA 0.424 nan 4.420 nan 0.000 0.323 101 P C -1.054 176.123 177.300 -0.205 0.000 1.309 101 P CA -0.601 62.390 63.100 -0.182 0.000 0.739 101 P CB 0.221 31.804 31.700 -0.196 0.000 1.454 102 A N 0.116 122.850 122.820 -0.144 0.000 2.404 102 A HA 0.379 4.699 4.320 -0.000 0.000 0.273 102 A C 0.202 177.690 177.584 -0.159 0.000 1.144 102 A CA -0.381 51.588 52.037 -0.114 0.000 0.806 102 A CB -1.035 17.944 19.000 -0.036 0.000 1.080 102 A HN 0.398 nan 8.150 nan 0.000 0.509 103 L N 3.915 124.999 121.223 -0.231 0.000 2.270 103 L HA 0.268 4.608 4.340 -0.000 0.000 0.286 103 L C 0.003 176.819 176.870 -0.089 0.000 1.059 103 L CA -0.290 54.333 54.840 -0.362 0.000 0.839 103 L CB 0.765 42.243 42.059 -0.968 0.000 1.221 103 L HN 0.695 nan 8.230 nan 0.000 0.431 104 T N 1.686 116.346 114.554 0.177 0.000 2.806 104 T HA 0.447 4.797 4.350 -0.000 0.000 0.290 104 T C 0.607 175.519 174.700 0.354 0.000 0.966 104 T CA -0.634 61.600 62.100 0.224 0.000 1.060 104 T CB 1.584 70.540 68.868 0.145 0.000 0.927 104 T HN 0.636 nan 8.240 nan 0.000 0.485 105 A N 2.216 125.206 122.820 0.283 0.000 2.567 105 A HA 0.463 4.783 4.320 -0.000 0.000 0.240 105 A C 1.550 178.997 177.584 -0.228 0.000 1.053 105 A CA 0.316 52.379 52.037 0.044 0.000 0.755 105 A CB -1.023 17.945 19.000 -0.052 0.000 0.978 105 A HN 1.916 nan 8.150 nan 0.000 0.507 106 G N 2.433 111.002 108.800 -0.385 0.000 2.182 106 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.248 106 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.248 106 G C 0.128 174.854 174.900 -0.289 0.000 1.042 106 G CA 0.387 45.157 45.100 -0.549 0.000 0.775 106 G HN 1.499 nan 8.290 nan 0.000 0.501 107 T N 0.313 114.621 114.554 -0.410 0.000 2.863 107 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 107 T C -0.739 173.507 174.700 -0.757 0.000 1.009 107 T CA -0.817 61.000 62.100 -0.472 0.000 0.989 107 T CB 2.210 70.809 68.868 -0.448 0.000 1.004 107 T HN 0.141 nan 8.240 nan 0.000 0.455 108 D N 1.514 121.621 120.400 -0.487 0.000 2.256 108 D HA 0.316 4.956 4.640 -0.000 0.000 0.250 108 D C -0.751 175.281 176.300 -0.446 0.000 1.093 108 D CA 0.135 53.962 54.000 -0.289 0.000 0.882 108 D CB 0.859 41.648 40.800 -0.019 0.000 1.185 108 D HN 0.403 nan 8.370 nan 0.000 0.437 109 Y N 0.124 120.345 120.300 -0.133 0.000 2.468 109 Y HA 0.518 5.068 4.550 -0.000 0.000 0.342 109 Y C 0.449 176.143 175.900 -0.343 0.000 1.021 109 Y CA -1.162 56.764 58.100 -0.291 0.000 1.079 109 Y CB 1.625 39.570 38.460 -0.859 0.000 1.226 109 Y HN 0.348 nan 8.280 nan 0.000 0.460 110 A N 2.945 125.473 122.820 -0.486 0.000 2.312 110 A HA 0.800 5.120 4.320 -0.000 0.000 0.328 110 A C -0.848 176.405 177.584 -0.553 0.000 1.158 110 A CA -0.674 50.858 52.037 -0.843 0.000 0.821 110 A CB 0.406 18.524 19.000 -1.470 0.000 1.170 110 A HN 0.726 nan 8.150 nan 0.000 0.490 111 I N 1.446 121.623 120.570 -0.656 0.000 2.354 111 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 111 I C -1.234 174.552 176.117 -0.552 0.000 0.989 111 I CA -0.277 60.726 61.300 -0.496 0.000 1.188 111 I CB 1.203 38.819 38.000 -0.641 0.000 1.342 111 I HN 0.632 nan 8.210 nan 0.000 0.457 112 Y N 4.654 124.822 120.300 -0.220 0.000 2.429 112 Y HA 0.552 5.102 4.550 -0.000 0.000 0.342 112 Y C -0.118 175.714 175.900 -0.113 0.000 1.004 112 Y CA -0.939 57.055 58.100 -0.177 0.000 1.075 112 Y CB 2.020 40.348 38.460 -0.219 0.000 1.214 112 Y HN 0.136 nan 8.280 nan 0.000 0.455 113 V N 3.021 123.000 119.914 0.108 0.000 2.417 113 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 113 V C -0.532 175.612 176.094 0.083 0.000 1.024 113 V CA -0.786 61.601 62.300 0.145 0.000 0.861 113 V CB 0.954 32.927 31.823 0.250 0.000 0.985 113 V HN 0.900 nan 8.190 nan 0.000 0.436 114 C N 3.115 122.433 119.300 0.031 0.000 2.454 114 C HA 0.383 4.843 4.460 -0.000 0.000 0.336 114 C C 1.553 176.574 174.990 0.052 0.000 1.189 114 C CA -0.657 58.340 59.018 -0.035 0.000 1.877 114 C CB 1.446 29.047 27.740 -0.232 0.000 2.348 114 C HN 0.995 nan 8.230 nan 0.000 0.508 115 D N 0.708 121.155 120.400 0.078 0.000 2.263 115 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 115 D C 0.845 177.185 176.300 0.065 0.000 0.971 115 D CA 1.427 55.470 54.000 0.071 0.000 0.867 115 D CB -0.526 40.316 40.800 0.070 0.000 0.929 115 D HN 0.780 nan 8.370 nan 0.000 0.492 116 D N -1.189 119.273 120.400 0.103 0.000 2.349 116 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 116 D C 1.643 177.976 176.300 0.054 0.000 1.029 116 D CA 0.516 54.566 54.000 0.085 0.000 0.879 116 D CB -0.340 40.537 40.800 0.128 0.000 0.906 116 D HN 0.311 nan 8.370 nan 0.000 0.528 117 G N -0.142 108.683 108.800 0.041 0.000 2.137 117 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.237 117 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.237 117 G C 0.314 175.252 174.900 0.063 0.000 1.002 117 G CA 0.435 45.531 45.100 -0.006 0.000 0.702 117 G HN 0.784 nan 8.290 nan 0.000 0.515 118 T N -2.799 111.826 114.554 0.118 0.000 2.925 118 T HA 0.729 5.079 4.350 -0.000 0.000 0.285 118 T C -0.142 174.663 174.700 0.175 0.000 1.021 118 T CA -0.364 61.832 62.100 0.160 0.000 1.042 118 T CB 2.921 71.855 68.868 0.111 0.000 1.037 118 T HN 1.254 nan 8.240 nan 0.000 0.481 119 V N 3.244 123.259 119.914 0.168 0.000 2.417 119 V HA 0.797 4.917 4.120 -0.000 0.000 0.291 119 V C -0.519 175.567 176.094 -0.014 0.000 1.024 119 V CA -0.789 61.548 62.300 0.063 0.000 0.861 119 V CB 0.926 32.714 31.823 -0.059 0.000 0.985 119 V HN 1.159 nan 8.190 nan 0.000 0.436 120 R N 5.540 126.021 120.500 -0.033 0.000 2.707 120 R HA 0.897 5.237 4.340 -0.000 0.000 0.272 120 R C -1.254 175.040 176.300 -0.010 0.000 1.011 120 R CA -0.602 55.475 56.100 -0.038 0.000 0.893 120 R CB 2.013 32.283 30.300 -0.050 0.000 1.233 120 R HN 0.770 nan 8.270 nan 0.000 0.464 121 A N 1.194 123.998 122.820 -0.026 0.000 2.320 121 A HA 0.659 4.979 4.320 -0.000 0.000 0.334 121 A C -1.045 176.532 177.584 -0.011 0.000 1.147 121 A CA -0.483 51.547 52.037 -0.011 0.000 0.820 121 A CB 1.380 20.386 19.000 0.009 0.000 1.218 121 A HN 0.843 nan 8.150 nan 0.000 0.482 122 D N -0.515 119.920 120.400 0.058 0.000 2.663 122 D HA 0.186 4.826 4.640 -0.000 0.000 0.233 122 D C 0.881 177.362 176.300 0.301 0.000 1.240 122 D CA 0.393 54.460 54.000 0.110 0.000 0.774 122 D CB 2.058 42.912 40.800 0.090 0.000 1.443 122 D HN 0.485 nan 8.370 nan 0.000 0.441 123 S N 2.267 118.199 115.700 0.386 0.000 2.447 123 S HA -0.104 4.366 4.470 -0.000 0.000 0.233 123 S C 0.787 175.621 174.600 0.390 0.000 1.006 123 S CA 0.420 58.879 58.200 0.432 0.000 0.957 123 S CB -0.104 63.294 63.200 0.329 0.000 0.773 123 S HN 0.468 nan 8.310 nan 0.000 0.507 124 N N 0.088 118.967 118.700 0.298 0.000 2.514 124 N HA 0.132 4.872 4.740 -0.000 0.000 0.277 124 N C -0.834 174.912 175.510 0.392 0.000 1.126 124 N CA -0.191 53.040 53.050 0.302 0.000 0.978 124 N CB 0.503 39.089 38.487 0.166 0.000 1.106 124 N HN 0.198 nan 8.380 nan 0.000 0.461 125 F N 1.342 121.402 119.950 0.184 0.000 2.664 125 F HA 0.221 4.748 4.527 -0.000 0.000 0.303 125 F C 1.941 177.885 175.800 0.239 0.000 1.092 125 F CA -0.101 58.027 58.000 0.215 0.000 1.305 125 F CB 0.430 39.511 39.000 0.134 0.000 1.054 125 F HN 0.448 nan 8.300 nan 0.000 0.565 126 S N -0.467 115.423 115.700 0.317 0.000 2.452 126 S HA 0.575 5.045 4.470 -0.000 0.000 0.225 126 S C 0.664 175.374 174.600 0.184 0.000 1.057 126 S CA 0.482 58.817 58.200 0.224 0.000 0.949 126 S CB 0.255 63.541 63.200 0.144 0.000 0.836 126 S HN 0.123 nan 8.310 nan 0.000 0.518 127 A N 1.449 124.291 122.820 0.037 0.000 2.594 127 A HA 0.671 4.991 4.320 -0.000 0.000 0.296 127 A C -3.178 174.132 177.584 -0.456 0.000 1.061 127 A CA -1.409 50.441 52.037 -0.311 0.000 0.689 127 A CB 0.817 19.745 19.000 -0.119 0.000 1.280 127 A HN 0.056 nan 8.150 nan 0.000 0.406 128 P HA 0.259 nan 4.420 nan 0.000 0.276 128 P C 0.194 177.452 177.300 -0.071 0.000 1.252 128 P CA 0.020 62.867 63.100 -0.423 0.000 0.802 128 P CB 0.608 31.975 31.700 -0.555 0.000 1.035 129 T N 0.878 115.435 114.554 0.005 0.000 2.778 129 T HA 0.278 4.628 4.350 -0.000 0.000 0.282 129 T C 1.229 175.990 174.700 0.101 0.000 0.983 129 T CA 1.837 63.964 62.100 0.045 0.000 1.193 129 T CB -1.703 67.182 68.868 0.029 0.000 0.938 129 T HN 0.794 nan 8.240 nan 0.000 0.523 130 G N 3.801 112.610 108.800 0.015 0.000 2.132 130 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.228 130 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.228 130 G C -0.294 174.372 174.900 -0.390 0.000 1.000 130 G CA 0.036 45.044 45.100 -0.152 0.000 0.693 130 G HN 0.765 nan 8.290 nan 0.000 0.515 131 Y N -0.644 119.603 120.300 -0.088 0.000 2.597 131 Y HA 0.607 5.157 4.550 -0.000 0.000 0.340 131 Y C 0.740 176.588 175.900 -0.086 0.000 1.097 131 Y CA -0.320 57.725 58.100 -0.092 0.000 1.037 131 Y CB 1.524 39.902 38.460 -0.136 0.000 1.305 131 Y HN 0.333 nan 8.280 nan 0.000 0.463 132 T N -2.449 112.169 114.554 0.107 0.000 2.874 132 T HA 0.203 4.553 4.350 -0.000 0.000 0.281 132 T C 1.066 175.797 174.700 0.052 0.000 0.994 132 T CA -0.175 61.960 62.100 0.058 0.000 1.015 132 T CB 1.312 70.207 68.868 0.044 0.000 1.028 132 T HN 0.732 nan 8.240 nan 0.000 0.523 133 S N -0.085 115.640 115.700 0.042 0.000 2.537 133 S HA -0.102 4.368 4.470 -0.000 0.000 0.240 133 S C 1.539 176.180 174.600 0.069 0.000 0.981 133 S CA 0.936 59.172 58.200 0.059 0.000 0.948 133 S CB -1.081 62.164 63.200 0.075 0.000 0.759 133 S HN 0.770 nan 8.310 nan 0.000 0.531 134 T N 2.453 117.045 114.554 0.063 0.000 2.901 134 T HA -0.011 4.339 4.350 -0.000 0.000 0.252 134 T C 2.189 176.935 174.700 0.076 0.000 1.035 134 T CA 1.594 63.733 62.100 0.064 0.000 1.142 134 T CB -0.646 68.254 68.868 0.053 0.000 0.869 134 T HN 0.823 nan 8.240 nan 0.000 0.442 135 T N 0.247 114.860 114.554 0.099 0.000 3.023 135 T HA 0.433 4.783 4.350 -0.000 0.000 0.266 135 T C 0.647 175.415 174.700 0.112 0.000 1.093 135 T CA 0.332 62.517 62.100 0.143 0.000 1.129 135 T CB -0.083 68.926 68.868 0.234 0.000 0.899 135 T HN 0.332 nan 8.240 nan 0.000 0.491 136 A N 0.861 123.707 122.820 0.044 0.000 2.386 136 A HA 0.761 5.081 4.320 -0.000 0.000 0.311 136 A C -0.384 177.261 177.584 0.102 0.000 1.068 136 A CA -1.116 50.894 52.037 -0.044 0.000 0.743 136 A CB 1.430 20.233 19.000 -0.329 0.000 1.258 136 A HN 0.352 nan 8.150 nan 0.000 0.429 137 R N 1.864 122.456 120.500 0.153 0.000 2.437 137 R HA 0.381 4.721 4.340 -0.000 0.000 0.310 137 R C -0.672 175.691 176.300 0.106 0.000 0.955 137 R CA -0.563 55.621 56.100 0.140 0.000 0.851 137 R CB 1.078 31.420 30.300 0.069 0.000 1.161 137 R HN 0.746 nan 8.270 nan 0.000 0.446 138 K N 3.539 123.932 120.400 -0.012 0.000 2.378 138 K HA 0.056 4.376 4.320 -0.000 0.000 0.288 138 K C 0.832 177.232 176.600 -0.335 0.000 1.057 138 K CA -0.122 55.909 56.287 -0.426 0.000 0.971 138 K CB 0.823 33.111 32.500 -0.353 0.000 0.975 138 K HN 0.560 nan 8.250 nan 0.000 0.475 139 V N 0.827 120.495 119.914 -0.410 0.000 3.570 139 V HA 0.457 4.577 4.120 -0.000 0.000 0.257 139 V C 0.669 176.501 176.094 -0.438 0.000 1.272 139 V CA 0.747 62.806 62.300 -0.401 0.000 1.079 139 V CB 0.196 31.875 31.823 -0.239 0.000 0.829 139 V HN 0.816 nan 8.190 nan 0.000 0.454 140 G N -1.178 107.217 108.800 -0.674 0.000 2.529 140 G HA2 0.681 4.641 3.960 -0.000 0.000 0.238 140 G HA3 0.681 4.641 3.960 -0.000 0.000 0.238 140 G C -0.407 173.564 174.900 -1.550 0.000 1.207 140 G CA 0.180 44.516 45.100 -1.274 0.000 0.928 140 G HN 1.278 nan 8.290 nan 0.000 0.495 141 G N -1.796 106.189 108.800 -1.357 0.000 2.342 141 G HA2 0.757 4.717 3.960 -0.000 0.000 0.297 141 G HA3 0.757 4.717 3.960 -0.000 0.000 0.297 141 G C -1.274 173.695 174.900 0.116 0.000 1.313 141 G CA 0.325 45.142 45.100 -0.471 0.000 0.830 141 G HN 1.849 nan 8.290 nan 0.000 0.506 142 F N -2.243 117.857 119.950 0.250 0.000 2.985 142 F HA 0.858 5.385 4.527 -0.000 0.000 0.322 142 F C -1.153 174.919 175.800 0.454 0.000 1.187 142 F CA -1.371 56.850 58.000 0.368 0.000 0.910 142 F CB 1.734 40.870 39.000 0.227 0.000 1.411 142 F HN 0.764 nan 8.300 nan 0.000 0.492 143 H N -0.060 119.309 119.070 0.498 0.000 2.658 143 H HA 0.385 4.941 4.556 -0.000 0.000 0.337 143 H C -1.999 173.620 175.328 0.485 0.000 1.009 143 H CA -0.828 55.413 56.048 0.321 0.000 1.231 143 H CB 1.175 31.095 29.762 0.263 0.000 1.508 143 H HN 0.703 nan 8.280 nan 0.000 0.517 144 Y N 4.484 124.747 120.300 -0.063 0.000 2.584 144 Y HA 0.416 4.966 4.550 -0.000 0.000 0.351 144 Y C -0.236 175.625 175.900 -0.066 0.000 1.030 144 Y CA -0.334 57.828 58.100 0.104 0.000 1.332 144 Y CB -0.347 38.247 38.460 0.223 0.000 1.148 144 Y HN 0.785 nan 8.280 nan 0.000 0.528 145 A N 7.858 130.656 122.820 -0.038 0.000 2.302 145 A HA 0.472 4.792 4.320 -0.000 0.000 0.285 145 A C -1.862 175.652 177.584 -0.116 0.000 1.105 145 A CA -1.586 50.523 52.037 0.120 0.000 0.816 145 A CB 0.533 19.665 19.000 0.221 0.000 1.067 145 A HN 0.618 nan 8.150 nan 0.000 0.489 146 P HA 0.116 nan 4.420 nan 0.000 0.229 146 P C 0.670 178.107 177.300 0.229 0.000 1.160 146 P CA 1.439 64.537 63.100 -0.003 0.000 0.777 146 P CB 0.289 31.940 31.700 -0.083 0.000 0.814 147 G N -1.170 107.795 108.800 0.274 0.000 2.921 147 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 147 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 147 G C -0.974 173.977 174.900 0.085 0.000 1.370 147 G CA -0.296 44.920 45.100 0.193 0.000 0.847 147 G HN 0.034 nan 8.290 nan 0.000 0.532 148 S N -0.312 115.404 115.700 0.026 0.000 2.652 148 S HA 0.450 4.920 4.470 -0.000 0.000 0.270 148 S C 0.102 174.717 174.600 0.026 0.000 1.243 148 S CA -0.719 57.489 58.200 0.013 0.000 0.999 148 S CB 1.028 64.217 63.200 -0.018 0.000 0.973 148 S HN 0.477 nan 8.310 nan 0.000 0.544 149 N N 0.829 119.549 118.700 0.033 0.000 2.399 149 N HA 0.402 5.142 4.740 -0.000 0.000 0.250 149 N C -0.243 175.248 175.510 -0.031 0.000 1.272 149 N CA -0.040 53.029 53.050 0.031 0.000 0.928 149 N CB 0.245 38.781 38.487 0.082 0.000 1.158 149 N HN 0.929 nan 8.380 nan 0.000 0.463 150 A N 0.484 123.259 122.820 -0.076 0.000 2.438 150 A HA 0.427 4.747 4.320 -0.000 0.000 0.280 150 A C 1.172 178.686 177.584 -0.116 0.000 1.160 150 A CA -0.090 51.873 52.037 -0.123 0.000 0.821 150 A CB -0.352 18.538 19.000 -0.185 0.000 1.101 150 A HN 0.734 nan 8.150 nan 0.000 0.515 151 A N 2.429 125.195 122.820 -0.089 0.000 2.015 151 A HA 0.361 4.681 4.320 -0.000 0.000 0.219 151 A C 1.511 179.053 177.584 -0.069 0.000 1.163 151 A CA 2.163 54.161 52.037 -0.065 0.000 0.646 151 A CB -0.210 18.759 19.000 -0.053 0.000 0.806 151 A HN 1.698 nan 8.150 nan 0.000 0.448 152 A N -2.040 120.718 122.820 -0.103 0.000 2.686 152 A HA 0.541 4.861 4.320 -0.000 0.000 0.178 152 A C 0.095 177.546 177.584 -0.222 0.000 1.076 152 A CA 0.191 52.161 52.037 -0.112 0.000 1.681 152 A CB 0.009 18.963 19.000 -0.076 0.000 2.250 152 A HN 0.113 nan 8.150 nan 0.000 0.846 153 Q N -0.245 119.429 119.800 -0.209 0.000 2.141 153 Q HA 0.469 4.809 4.340 -0.000 0.000 0.248 153 Q C 0.697 176.589 176.000 -0.180 0.000 0.834 153 Q CA 0.370 56.008 55.803 -0.276 0.000 1.096 153 Q CB 1.194 29.751 28.738 -0.301 0.000 1.189 153 Q HN 0.640 nan 8.270 nan 0.000 0.471 154 A N 0.460 123.188 122.820 -0.153 0.000 1.997 154 A HA 0.537 4.857 4.320 -0.000 0.000 0.212 154 A C 1.090 178.582 177.584 -0.152 0.000 1.178 154 A CA 1.073 53.031 52.037 -0.132 0.000 0.698 154 A CB 0.213 19.142 19.000 -0.119 0.000 0.842 154 A HN 0.471 nan 8.150 nan 0.000 0.458 155 G N -2.391 106.314 108.800 -0.158 0.000 2.428 155 G HA2 0.423 4.383 3.960 -0.000 0.000 0.202 155 G HA3 0.423 4.383 3.960 -0.000 0.000 0.202 155 G C 0.167 174.973 174.900 -0.158 0.000 1.247 155 G CA -0.304 44.701 45.100 -0.157 0.000 1.020 155 G HN 1.351 nan 8.290 nan 0.000 0.529 156 G N -0.547 108.145 108.800 -0.181 0.000 2.597 156 G HA2 0.739 4.699 3.960 -0.000 0.000 0.317 156 G HA3 0.739 4.699 3.960 -0.000 0.000 0.317 156 G C 0.118 174.871 174.900 -0.245 0.000 1.230 156 G CA 0.485 45.485 45.100 -0.166 0.000 0.996 156 G HN 1.438 nan 8.290 nan 0.000 0.490 157 N N -2.264 116.327 118.700 -0.182 0.000 2.669 157 N HA 0.422 5.162 4.740 -0.000 0.000 0.306 157 N C 0.673 176.069 175.510 -0.190 0.000 1.352 157 N CA 0.388 53.323 53.050 -0.193 0.000 0.886 157 N CB 0.237 38.659 38.487 -0.109 0.000 1.107 157 N HN 0.402 nan 8.380 nan 0.000 0.534 158 T N -5.040 109.465 114.554 -0.082 0.000 3.170 158 T HA 0.241 4.591 4.350 -0.000 0.000 0.288 158 T C -0.342 174.403 174.700 0.075 0.000 0.992 158 T CA -0.474 61.658 62.100 0.054 0.000 0.909 158 T CB -0.990 67.937 68.868 0.098 0.000 1.133 158 T HN 0.414 nan 8.240 nan 0.000 0.530 159 T N 3.564 118.132 114.554 0.024 0.000 2.769 159 T HA 0.537 4.887 4.350 -0.000 0.000 0.293 159 T C 0.650 175.340 174.700 -0.017 0.000 0.931 159 T CA -0.371 61.738 62.100 0.015 0.000 1.139 159 T CB 0.420 69.291 68.868 0.004 0.000 0.881 159 T HN 0.562 nan 8.240 nan 0.000 0.532 160 A N 4.818 127.608 122.820 -0.050 0.000 2.488 160 A HA 0.496 4.815 4.320 -0.000 0.000 0.249 160 A C 0.439 177.774 177.584 -0.415 0.000 1.083 160 A CA -0.387 51.492 52.037 -0.264 0.000 0.768 160 A CB 0.153 19.005 19.000 -0.247 0.000 1.017 160 A HN 0.897 nan 8.150 nan 0.000 0.496 161 Q N 1.579 121.022 119.800 -0.595 0.000 2.685 161 Q HA 0.549 4.889 4.340 -0.000 0.000 0.301 161 Q C -1.491 174.418 176.000 -0.152 0.000 0.924 161 Q CA -0.927 54.698 55.803 -0.297 0.000 0.755 161 Q CB 0.836 29.549 28.738 -0.043 0.000 1.470 161 Q HN 0.516 nan 8.270 nan 0.000 0.434 162 I N 2.464 123.144 120.570 0.183 0.000 2.452 162 I HA 0.070 4.240 4.170 -0.000 0.000 0.287 162 I C 0.074 176.290 176.117 0.166 0.000 1.079 162 I CA -0.322 61.143 61.300 0.276 0.000 1.387 162 I CB 0.272 38.335 38.000 0.105 0.000 1.404 162 I HN 0.535 nan 8.210 nan 0.000 0.522 163 N N 5.944 124.792 118.700 0.247 0.000 2.406 163 N HA -0.048 4.692 4.740 -0.000 0.000 0.265 163 N C 1.193 176.801 175.510 0.163 0.000 1.203 163 N CA -0.117 53.056 53.050 0.204 0.000 0.945 163 N CB 0.590 39.239 38.487 0.270 0.000 1.165 163 N HN 0.628 nan 8.380 nan 0.000 0.485 164 E N 2.642 122.834 120.200 -0.014 0.000 2.267 164 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 164 E C 0.211 176.739 176.600 -0.120 0.000 0.998 164 E CA 1.484 57.800 56.400 -0.141 0.000 0.830 164 E CB -0.350 29.154 29.700 -0.327 0.000 0.751 164 E HN 0.669 nan 8.360 nan 0.000 0.491 165 Y N 1.028 121.443 120.300 0.192 0.000 2.482 165 Y HA 0.142 4.692 4.550 -0.000 0.000 0.270 165 Y C 2.221 178.265 175.900 0.240 0.000 1.152 165 Y CA 0.495 58.695 58.100 0.167 0.000 1.292 165 Y CB 0.396 38.938 38.460 0.137 0.000 1.070 165 Y HN 0.209 nan 8.280 nan 0.000 0.528 166 S N -0.793 115.180 115.700 0.456 0.000 2.558 166 S HA 0.087 4.557 4.470 -0.000 0.000 0.217 166 S C 0.526 175.558 174.600 0.721 0.000 0.975 166 S CA -0.190 58.355 58.200 0.575 0.000 0.912 166 S CB -0.628 62.876 63.200 0.506 0.000 0.776 166 S HN 0.243 nan 8.310 nan 0.000 0.526 167 L N 3.916 125.505 121.223 0.610 0.000 2.559 167 L HA 0.184 4.524 4.340 -0.000 0.000 0.274 167 L C 0.160 177.539 176.870 0.847 0.000 1.205 167 L CA -0.043 55.169 54.840 0.619 0.000 0.907 167 L CB 0.082 42.406 42.059 0.443 0.000 1.153 167 L HN 0.577 nan 8.230 nan 0.000 0.490 168 W N 3.587 125.247 121.300 0.600 0.000 3.022 168 W HA 0.541 5.201 4.660 -0.000 0.000 0.335 168 W C -1.235 175.600 176.519 0.526 0.000 1.133 168 W CA -1.329 56.358 57.345 0.570 0.000 1.219 168 W CB 0.977 30.596 29.460 0.266 0.000 1.409 168 W HN 0.562 nan 8.180 nan 0.000 0.507 169 D N 0.965 121.671 120.400 0.511 0.000 2.506 169 D HA 0.447 5.087 4.640 -0.000 0.000 0.254 169 D C 1.106 177.661 176.300 0.424 0.000 1.089 169 D CA -0.745 53.393 54.000 0.229 0.000 1.050 169 D CB 1.381 42.245 40.800 0.106 0.000 1.221 169 D HN 0.320 nan 8.370 nan 0.000 0.589 170 I N -3.403 117.265 120.570 0.162 0.000 3.176 170 I HA 0.136 4.306 4.170 -0.000 0.000 0.275 170 I C 0.998 177.268 176.117 0.255 0.000 1.298 170 I CA 0.627 62.049 61.300 0.204 0.000 1.445 170 I CB -0.383 37.586 38.000 -0.052 0.000 1.075 170 I HN 0.192 nan 8.210 nan 0.000 0.482 171 K N 0.282 120.901 120.400 0.366 0.000 2.564 171 K HA 0.327 4.647 4.320 -0.000 0.000 0.205 171 K C -0.753 176.098 176.600 0.417 0.000 1.053 171 K CA -0.161 56.334 56.287 0.346 0.000 1.072 171 K CB 0.524 33.240 32.500 0.361 0.000 0.822 171 K HN 0.245 nan 8.250 nan 0.000 0.497 172 F N 1.789 121.921 119.950 0.303 0.000 3.256 172 F HA 0.209 4.736 4.527 -0.000 0.000 0.406 172 F C -1.377 174.774 175.800 0.586 0.000 1.157 172 F CA -0.584 57.662 58.000 0.410 0.000 1.278 172 F CB 0.564 39.785 39.000 0.370 0.000 2.424 172 F HN -0.109 nan 8.300 nan 0.000 0.675 173 R N 2.061 122.774 120.500 0.356 0.000 2.734 173 R HA 0.690 5.030 4.340 -0.000 0.000 0.271 173 R C -3.294 172.711 176.300 -0.491 0.000 1.021 173 R CA -2.365 53.730 56.100 -0.008 0.000 0.893 173 R CB 0.971 31.302 30.300 0.053 0.000 1.244 173 R HN 0.009 nan 8.270 nan 0.000 0.464 174 P HA -0.050 nan 4.420 nan 0.000 0.264 174 P C 0.081 177.135 177.300 -0.411 0.000 1.183 174 P CA 0.542 62.984 63.100 -1.097 0.000 0.763 174 P CB 0.815 31.916 31.700 -0.998 0.000 0.807 175 A N 3.889 126.612 122.820 -0.161 0.000 2.067 175 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 175 A C 1.186 178.726 177.584 -0.074 0.000 1.158 175 A CA 1.101 53.103 52.037 -0.058 0.000 0.661 175 A CB -0.944 18.073 19.000 0.029 0.000 0.801 175 A HN 0.634 nan 8.150 nan 0.000 0.452 176 A N -0.301 122.458 122.820 -0.102 0.000 2.466 176 A HA 0.384 4.704 4.320 -0.000 0.000 0.238 176 A C 1.392 178.914 177.584 -0.103 0.000 1.074 176 A CA 0.015 52.008 52.037 -0.073 0.000 0.774 176 A CB -0.095 18.868 19.000 -0.061 0.000 1.015 176 A HN 0.539 nan 8.150 nan 0.000 0.498 177 L N 0.050 121.238 121.223 -0.059 0.000 2.064 177 L HA -0.165 4.175 4.340 -0.000 0.000 0.216 177 L C 0.791 177.605 176.870 -0.094 0.000 1.077 177 L CA 1.761 56.562 54.840 -0.065 0.000 0.766 177 L CB -0.524 41.504 42.059 -0.052 0.000 0.890 177 L HN 0.726 nan 8.230 nan 0.000 0.435 178 D N -0.296 120.045 120.400 -0.098 0.000 2.505 178 D HA 0.194 4.834 4.640 -0.000 0.000 0.250 178 D C -1.832 174.315 176.300 -0.255 0.000 1.164 178 D CA -2.194 51.723 54.000 -0.138 0.000 0.870 178 D CB 1.929 42.701 40.800 -0.047 0.000 1.160 178 D HN -0.119 nan 8.370 nan 0.000 0.549 179 P HA 0.004 nan 4.420 nan 0.000 0.237 179 P C 0.320 177.301 177.300 -0.532 0.000 1.178 179 P CA 0.090 62.741 63.100 -0.748 0.000 0.766 179 P CB 0.562 31.331 31.700 -1.552 0.000 0.876 180 R N -0.063 120.264 120.500 -0.289 0.000 2.594 180 R HA 0.363 4.703 4.340 -0.000 0.000 0.272 180 R C 1.143 177.421 176.300 -0.037 0.000 1.074 180 R CA 0.738 56.768 56.100 -0.117 0.000 1.105 180 R CB -0.279 29.911 30.300 -0.183 0.000 1.008 180 R HN 0.120 nan 8.270 nan 0.000 0.472 181 G N 1.798 110.643 108.800 0.075 0.000 2.198 181 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 181 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 181 G C -0.067 174.793 174.900 -0.067 0.000 1.025 181 G CA 0.312 45.426 45.100 0.023 0.000 0.769 181 G HN 0.436 nan 8.290 nan 0.000 0.507 182 M N -0.922 118.684 119.600 0.010 0.000 2.761 182 M HA 0.725 5.205 4.480 -0.000 0.000 0.305 182 M C 0.150 176.615 176.300 0.275 0.000 1.235 182 M CA -0.585 54.772 55.300 0.095 0.000 0.850 182 M CB 2.538 35.195 32.600 0.095 0.000 1.744 182 M HN 0.210 nan 8.290 nan 0.000 0.480 183 T N 0.783 115.515 114.554 0.296 0.000 2.900 183 T HA 0.580 4.930 4.350 -0.000 0.000 0.303 183 T C -2.035 172.527 174.700 -0.231 0.000 1.142 183 T CA -0.685 61.530 62.100 0.192 0.000 1.007 183 T CB 1.397 70.321 68.868 0.092 0.000 1.156 183 T HN 0.508 nan 8.240 nan 0.000 0.490 184 L N 5.184 126.013 121.223 -0.656 0.000 2.259 184 L HA 0.603 4.943 4.340 -0.000 0.000 0.288 184 L C -0.656 175.493 176.870 -1.202 0.000 1.051 184 L CA -0.299 53.737 54.840 -1.340 0.000 0.824 184 L CB 0.622 41.757 42.059 -1.540 0.000 1.206 184 L HN 0.496 nan 8.230 nan 0.000 0.429 185 V N 6.775 125.797 119.914 -1.486 0.000 2.405 185 V HA 0.344 4.464 4.120 -0.000 0.000 0.264 185 V C 1.414 176.579 176.094 -1.548 0.000 1.048 185 V CA 0.138 61.245 62.300 -1.988 0.000 0.966 185 V CB 0.068 30.689 31.823 -2.004 0.000 1.015 185 V HN 1.080 nan 8.190 nan 0.000 0.477 186 A N 4.305 126.206 122.820 -1.531 0.000 2.767 186 A HA -0.158 4.162 4.320 -0.000 0.000 0.282 186 A C 1.901 179.270 177.584 -0.357 0.000 1.416 186 A CA 1.493 53.193 52.037 -0.562 0.000 0.932 186 A CB -1.691 17.115 19.000 -0.323 0.000 0.979 186 A HN 2.575 nan 8.150 nan 0.000 0.616 187 G N -3.544 104.969 108.800 -0.478 0.000 2.155 187 G HA2 0.047 4.007 3.960 -0.000 0.000 0.257 187 G HA3 0.047 4.007 3.960 -0.000 0.000 0.257 187 G C 1.166 175.950 174.900 -0.194 0.000 0.983 187 G CA 1.441 46.373 45.100 -0.280 0.000 0.676 187 G HN 2.311 nan 8.290 nan 0.000 0.528 188 A N -0.810 121.844 122.820 -0.276 0.000 1.920 188 A HA 0.773 5.093 4.320 -0.000 0.000 0.209 188 A C 0.722 178.360 177.584 0.090 0.000 1.229 188 A CA 1.712 53.739 52.037 -0.017 0.000 0.671 188 A CB 0.210 19.271 19.000 0.102 0.000 0.886 188 A HN 1.689 nan 8.150 nan 0.000 0.461 189 F N -5.588 114.146 119.950 -0.361 0.000 2.831 189 F HA 0.686 5.213 4.527 -0.000 0.000 0.318 189 F C -1.980 173.554 175.800 -0.444 0.000 1.174 189 F CA -2.012 55.842 58.000 -0.244 0.000 0.918 189 F CB 0.452 39.390 39.000 -0.104 0.000 1.364 189 F HN -0.021 nan 8.300 nan 0.000 0.475 190 W N 1.604 122.783 121.300 -0.201 0.000 2.573 190 W HA 0.807 5.467 4.660 -0.000 0.000 0.326 190 W C -0.600 175.824 176.519 -0.158 0.000 1.049 190 W CA -0.788 56.386 57.345 -0.284 0.000 1.220 190 W CB 2.052 31.424 29.460 -0.146 0.000 1.373 190 W HN 0.770 nan 8.180 nan 0.000 0.507 191 A N 2.540 125.337 122.820 -0.038 0.000 2.365 191 A HA 0.537 4.857 4.320 -0.000 0.000 0.318 191 A C -0.797 176.808 177.584 0.035 0.000 1.091 191 A CA -0.760 51.288 52.037 0.019 0.000 0.763 191 A CB 0.712 19.660 19.000 -0.087 0.000 1.248 191 A HN 0.537 nan 8.150 nan 0.000 0.442 192 D N 1.440 121.868 120.400 0.046 0.000 2.533 192 D HA 0.055 4.695 4.640 -0.000 0.000 0.236 192 D C 1.177 177.433 176.300 -0.074 0.000 1.137 192 D CA 0.428 54.431 54.000 0.005 0.000 0.867 192 D CB 0.600 41.427 40.800 0.044 0.000 1.170 192 D HN 0.430 nan 8.370 nan 0.000 0.474 193 I N 1.629 122.064 120.570 -0.224 0.000 2.439 193 I HA -0.178 3.992 4.170 -0.000 0.000 0.251 193 I C 0.243 176.034 176.117 -0.544 0.000 1.139 193 I CA 0.926 61.935 61.300 -0.485 0.000 1.438 193 I CB 0.017 37.499 38.000 -0.864 0.000 1.085 193 I HN 0.302 nan 8.210 nan 0.000 0.427 194 Y N -0.152 120.173 120.300 0.042 0.000 2.509 194 Y HA 0.531 5.081 4.550 -0.000 0.000 0.341 194 Y C -0.015 175.932 175.900 0.079 0.000 1.038 194 Y CA -1.409 56.731 58.100 0.067 0.000 1.089 194 Y CB 0.723 39.219 38.460 0.061 0.000 1.241 194 Y HN -0.231 nan 8.280 nan 0.000 0.468 195 L N 2.499 123.882 121.223 0.265 0.000 2.461 195 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 195 L C 0.026 177.015 176.870 0.199 0.000 1.197 195 L CA -0.528 54.440 54.840 0.213 0.000 0.836 195 L CB 0.198 42.384 42.059 0.211 0.000 1.105 195 L HN 0.483 nan 8.230 nan 0.000 0.477 196 L N 2.368 123.712 121.223 0.202 0.000 2.640 196 L HA 0.092 4.432 4.340 -0.000 0.000 0.280 196 L C 0.646 177.623 176.870 0.178 0.000 1.229 196 L CA 0.776 55.722 54.840 0.176 0.000 0.919 196 L CB 0.060 42.255 42.059 0.225 0.000 1.168 196 L HN 0.606 nan 8.230 nan 0.000 0.496 197 G N 3.706 112.588 108.800 0.136 0.000 2.477 197 G HA2 0.445 4.405 3.960 -0.000 0.000 0.304 197 G HA3 0.445 4.405 3.960 -0.000 0.000 0.304 197 G C 0.731 175.724 174.900 0.155 0.000 1.175 197 G CA -0.228 44.942 45.100 0.117 0.000 0.907 197 G HN 0.631 nan 8.290 nan 0.000 0.509 198 V N 0.633 120.610 119.914 0.104 0.000 2.453 198 V HA -0.092 4.028 4.120 -0.000 0.000 0.247 198 V C 1.228 177.345 176.094 0.038 0.000 1.048 198 V CA 1.024 63.383 62.300 0.098 0.000 1.049 198 V CB -0.388 31.463 31.823 0.047 0.000 0.672 198 V HN 0.593 nan 8.190 nan 0.000 0.457 199 N N 0.692 119.380 118.700 -0.020 0.000 2.994 199 N HA 0.091 4.831 4.740 -0.000 0.000 0.306 199 N C 1.127 176.568 175.510 -0.114 0.000 1.348 199 N CA 0.129 53.108 53.050 -0.118 0.000 1.109 199 N CB 0.152 38.590 38.487 -0.082 0.000 1.415 199 N HN 0.801 nan 8.380 nan 0.000 0.529 200 H N -1.043 118.015 119.070 -0.020 0.000 2.421 200 H HA 0.022 4.578 4.556 -0.000 0.000 0.298 200 H C 1.856 177.221 175.328 0.061 0.000 1.087 200 H CA 0.732 56.767 56.048 -0.022 0.000 1.330 200 H CB -0.207 29.508 29.762 -0.078 0.000 1.388 200 H HN 0.167 nan 8.280 nan 0.000 0.526 201 L N 0.694 121.639 121.223 -0.464 0.000 2.187 201 L HA -0.132 4.208 4.340 -0.000 0.000 0.213 201 L C 1.808 178.653 176.870 -0.041 0.000 1.100 201 L CA 1.872 56.589 54.840 -0.205 0.000 0.765 201 L CB -0.334 41.523 42.059 -0.337 0.000 0.904 201 L HN 0.716 nan 8.230 nan 0.000 0.437 202 T N -7.372 107.147 114.554 -0.057 0.000 2.958 202 T HA 0.098 4.448 4.350 -0.000 0.000 0.256 202 T C 0.876 175.572 174.700 -0.007 0.000 0.983 202 T CA -0.175 61.910 62.100 -0.025 0.000 0.924 202 T CB 0.210 69.050 68.868 -0.046 0.000 1.136 202 T HN 0.059 nan 8.240 nan 0.000 0.506 203 D N 1.470 121.871 120.400 0.002 0.000 2.398 203 D HA 0.417 5.057 4.640 -0.000 0.000 0.210 203 D C 1.351 177.668 176.300 0.028 0.000 1.094 203 D CA 0.640 54.642 54.000 0.004 0.000 0.839 203 D CB 0.428 41.226 40.800 -0.004 0.000 0.963 203 D HN 0.667 nan 8.370 nan 0.000 0.506 204 G N 0.915 109.763 108.800 0.081 0.000 2.782 204 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.228 204 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.228 204 G C 1.107 175.995 174.900 -0.020 0.000 1.372 204 G CA 0.289 45.440 45.100 0.085 0.000 0.862 204 G HN 0.184 nan 8.290 nan 0.000 0.547 205 T N -3.001 111.452 114.554 -0.168 0.000 2.851 205 T HA 0.318 4.668 4.350 -0.000 0.000 0.262 205 T C 1.593 176.301 174.700 0.014 0.000 1.043 205 T CA 1.973 63.980 62.100 -0.155 0.000 1.140 205 T CB 0.019 68.734 68.868 -0.256 0.000 0.872 205 T HN 1.833 nan 8.240 nan 0.000 0.446 206 S N 1.021 116.753 115.700 0.054 0.000 2.532 206 S HA 0.625 5.095 4.470 -0.000 0.000 0.318 206 S C -0.982 173.766 174.600 0.246 0.000 1.083 206 S CA -0.784 57.518 58.200 0.170 0.000 1.131 206 S CB 0.226 63.501 63.200 0.123 0.000 0.973 206 S HN 0.327 nan 8.310 nan 0.000 0.468 207 K N 3.376 123.896 120.400 0.199 0.000 2.443 207 K HA 0.357 4.677 4.320 -0.000 0.000 0.252 207 K C -1.333 175.156 176.600 -0.185 0.000 0.933 207 K CA -0.885 55.460 56.287 0.097 0.000 0.792 207 K CB 0.942 33.458 32.500 0.026 0.000 1.185 207 K HN 0.634 nan 8.250 nan 0.000 0.425 208 Y N 3.783 123.741 120.300 -0.570 0.000 2.511 208 Y HA 0.081 4.631 4.550 -0.000 0.000 0.332 208 Y C 0.699 176.323 175.900 -0.460 0.000 1.177 208 Y CA 0.930 58.436 58.100 -0.991 0.000 1.422 208 Y CB 0.379 38.368 38.460 -0.785 0.000 1.271 208 Y HN 0.959 nan 8.280 nan 0.000 0.550 209 N N 1.919 119.862 118.700 -1.261 0.000 2.747 209 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 209 N C -1.198 174.048 175.510 -0.440 0.000 1.107 209 N CA 0.885 53.367 53.050 -0.947 0.000 0.707 209 N CB -1.153 36.661 38.487 -1.120 0.000 1.054 209 N HN 0.602 nan 8.380 nan 0.000 0.555 210 V N -4.108 115.619 119.914 -0.312 0.000 3.302 210 V HA 0.691 4.811 4.120 -0.000 0.000 0.316 210 V C 1.026 177.044 176.094 -0.126 0.000 1.111 210 V CA -0.350 61.849 62.300 -0.168 0.000 1.029 210 V CB 1.360 33.126 31.823 -0.095 0.000 1.170 210 V HN 0.121 nan 8.190 nan 0.000 0.452 211 T N 2.470 116.982 114.554 -0.070 0.000 2.814 211 T HA 0.504 4.854 4.350 -0.000 0.000 0.297 211 T C 0.140 174.849 174.700 0.015 0.000 0.956 211 T CA 0.081 62.160 62.100 -0.035 0.000 1.123 211 T CB 0.031 68.886 68.868 -0.023 0.000 0.902 211 T HN 0.522 nan 8.240 nan 0.000 0.528 212 I N 2.670 123.263 120.570 0.038 0.000 2.533 212 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 212 I C 1.022 177.237 176.117 0.163 0.000 1.109 212 I CA -0.622 60.745 61.300 0.111 0.000 1.412 212 I CB 0.443 38.518 38.000 0.126 0.000 1.396 212 I HN 0.633 nan 8.210 nan 0.000 0.543 213 A N 5.663 128.620 122.820 0.228 0.000 2.451 213 A HA 0.333 4.653 4.320 -0.000 0.000 0.266 213 A C -0.267 177.583 177.584 0.443 0.000 1.119 213 A CA -0.257 51.953 52.037 0.287 0.000 0.786 213 A CB -0.134 19.011 19.000 0.243 0.000 1.061 213 A HN 0.851 nan 8.150 nan 0.000 0.503 214 D N 1.095 121.721 120.400 0.377 0.000 2.784 214 D HA 0.550 5.190 4.640 -0.000 0.000 0.256 214 D C 1.228 177.772 176.300 0.407 0.000 1.129 214 D CA 0.066 54.319 54.000 0.420 0.000 1.102 214 D CB -0.008 40.965 40.800 0.289 0.000 1.330 214 D HN 0.272 nan 8.370 nan 0.000 0.626 215 G N -0.776 108.213 108.800 0.315 0.000 2.418 215 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 215 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 215 G C 1.232 176.219 174.900 0.146 0.000 1.158 215 G CA 1.324 46.574 45.100 0.250 0.000 0.771 215 G HN 0.416 nan 8.290 nan 0.000 0.545 216 S N 1.531 117.286 115.700 0.092 0.000 2.325 216 S HA 0.191 4.661 4.470 -0.000 0.000 0.214 216 S C 2.140 176.786 174.600 0.077 0.000 1.031 216 S CA 0.582 58.815 58.200 0.055 0.000 0.972 216 S CB -0.538 62.675 63.200 0.021 0.000 0.908 216 S HN 0.538 nan 8.310 nan 0.000 0.453 217 A N 2.396 125.270 122.820 0.090 0.000 2.849 217 A HA 0.326 4.646 4.320 -0.000 0.000 0.246 217 A C 0.738 178.394 177.584 0.120 0.000 1.820 217 A CA -0.060 52.032 52.037 0.090 0.000 1.512 217 A CB -1.077 17.976 19.000 0.088 0.000 0.884 217 A HN 0.288 nan 8.150 nan 0.000 0.626 218 S N 1.825 117.594 115.700 0.116 0.000 2.563 218 S HA 0.203 4.673 4.470 -0.000 0.000 0.294 218 S C -1.873 172.786 174.600 0.098 0.000 1.279 218 S CA -0.900 57.376 58.200 0.125 0.000 1.069 218 S CB 0.277 63.559 63.200 0.137 0.000 0.828 218 S HN 0.544 nan 8.310 nan 0.000 0.497 219 P HA 0.141 nan 4.420 nan 0.000 0.272 219 P C -0.676 176.712 177.300 0.147 0.000 1.230 219 P CA -0.475 62.694 63.100 0.116 0.000 0.788 219 P CB 0.450 32.134 31.700 -0.028 0.000 0.949 220 K N 1.627 122.087 120.400 0.101 0.000 2.448 220 K HA 0.021 4.341 4.320 -0.000 0.000 0.278 220 K C 0.624 177.129 176.600 -0.157 0.000 1.009 220 K CA 0.071 56.295 56.287 -0.106 0.000 0.995 220 K CB 0.338 32.664 32.500 -0.290 0.000 0.917 220 K HN 0.434 nan 8.250 nan 0.000 0.481 221 K N 2.211 122.340 120.400 -0.451 0.000 2.402 221 K HA -0.046 4.274 4.320 -0.000 0.000 0.285 221 K C 0.092 176.526 176.600 -0.276 0.000 1.054 221 K CA 0.166 55.994 56.287 -0.766 0.000 1.001 221 K CB 0.373 32.460 32.500 -0.689 0.000 0.946 221 K HN 0.556 nan 8.250 nan 0.000 0.473 222 S N 3.193 118.858 115.700 -0.058 0.000 2.626 222 S HA -0.075 4.395 4.470 -0.000 0.000 0.303 222 S C 1.424 176.104 174.600 0.133 0.000 1.256 222 S CA 0.430 58.695 58.200 0.108 0.000 1.069 222 S CB 0.581 64.030 63.200 0.414 0.000 0.807 222 S HN 0.770 nan 8.310 nan 0.000 0.500 223 T N 2.593 117.205 114.554 0.095 0.000 3.035 223 T HA 0.064 4.414 4.350 -0.000 0.000 0.268 223 T C 1.405 176.131 174.700 0.042 0.000 1.109 223 T CA 0.748 62.890 62.100 0.070 0.000 1.119 223 T CB -0.204 68.693 68.868 0.049 0.000 0.900 223 T HN 0.710 nan 8.240 nan 0.000 0.503 224 K N -0.067 120.364 120.400 0.052 0.000 2.365 224 K HA 0.154 4.474 4.320 -0.000 0.000 0.199 224 K C -0.228 176.046 176.600 -0.544 0.000 1.045 224 K CA 0.676 56.769 56.287 -0.325 0.000 0.962 224 K CB -0.009 32.156 32.500 -0.558 0.000 0.759 224 K HN 0.449 nan 8.250 nan 0.000 0.469 225 F N -0.004 120.011 119.950 0.108 0.000 2.664 225 F HA 0.297 4.824 4.527 -0.000 0.000 0.322 225 F C 0.970 176.804 175.800 0.057 0.000 1.324 225 F CA -0.630 57.422 58.000 0.085 0.000 1.154 225 F CB 0.929 40.002 39.000 0.121 0.000 1.236 225 F HN 0.053 nan 8.300 nan 0.000 0.532 226 G N 0.013 108.883 108.800 0.117 0.000 2.189 226 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.267 226 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.267 226 G C 0.858 175.782 174.900 0.039 0.000 0.975 226 G CA -0.038 45.105 45.100 0.071 0.000 0.644 226 G HN 0.893 nan 8.290 nan 0.000 0.537 227 G N -0.058 108.762 108.800 0.033 0.000 2.684 227 G HA2 0.458 4.418 3.960 -0.000 0.000 0.255 227 G HA3 0.458 4.418 3.960 -0.000 0.000 0.255 227 G C 0.706 175.584 174.900 -0.037 0.000 1.219 227 G CA 0.813 45.890 45.100 -0.038 0.000 0.901 227 G HN 0.602 nan 8.290 nan 0.000 0.548 228 D N -2.980 117.384 120.400 -0.060 0.000 2.431 228 D HA 0.264 4.904 4.640 -0.000 0.000 0.227 228 D C 1.546 177.811 176.300 -0.058 0.000 1.030 228 D CA 1.061 55.032 54.000 -0.049 0.000 0.897 228 D CB 0.220 40.994 40.800 -0.043 0.000 1.058 228 D HN 1.104 nan 8.370 nan 0.000 0.500 229 G N -0.742 108.008 108.800 -0.085 0.000 2.380 229 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.197 229 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.197 229 G C 1.286 176.127 174.900 -0.100 0.000 1.001 229 G CA 0.397 45.441 45.100 -0.094 0.000 0.668 229 G HN 0.308 nan 8.290 nan 0.000 0.483 230 S N 0.414 116.063 115.700 -0.085 0.000 2.517 230 S HA 0.596 5.066 4.470 -0.000 0.000 0.228 230 S C 1.513 176.061 174.600 -0.087 0.000 1.060 230 S CA 0.912 59.066 58.200 -0.077 0.000 0.937 230 S CB 0.047 63.213 63.200 -0.056 0.000 0.840 230 S HN 1.631 nan 8.310 nan 0.000 0.546 231 A N 2.079 124.845 122.820 -0.089 0.000 2.584 231 A HA 0.532 4.852 4.320 -0.000 0.000 0.239 231 A C 0.493 177.988 177.584 -0.148 0.000 1.043 231 A CA 0.346 52.323 52.037 -0.100 0.000 0.756 231 A CB -0.291 18.651 19.000 -0.096 0.000 0.963 231 A HN 0.536 nan 8.150 nan 0.000 0.511 232 A N 2.246 124.994 122.820 -0.120 0.000 2.326 232 A HA 0.737 5.057 4.320 -0.000 0.000 0.303 232 A C -0.445 177.046 177.584 -0.155 0.000 1.164 232 A CA -0.511 51.443 52.037 -0.140 0.000 0.929 232 A CB 0.171 19.147 19.000 -0.040 0.000 1.363 232 A HN 0.740 nan 8.150 nan 0.000 0.498 233 Y N -0.148 120.150 120.300 -0.003 0.000 2.298 233 Y HA 0.252 4.802 4.550 -0.000 0.000 0.329 233 Y C 2.015 177.922 175.900 0.012 0.000 1.293 233 Y CA 0.531 58.631 58.100 0.001 0.000 1.388 233 Y CB 0.998 39.448 38.460 -0.017 0.000 1.309 233 Y HN 0.684 nan 8.280 nan 0.000 0.544 234 S N -1.013 114.809 115.700 0.204 0.000 2.395 234 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 234 S C -0.210 174.460 174.600 0.117 0.000 1.027 234 S CA 0.883 59.154 58.200 0.118 0.000 0.965 234 S CB -0.411 62.839 63.200 0.083 0.000 0.812 234 S HN 0.742 nan 8.310 nan 0.000 0.482 235 D N -0.714 119.771 120.400 0.143 0.000 2.531 235 D HA 0.542 5.182 4.640 -0.000 0.000 0.244 235 D C 0.101 176.535 176.300 0.225 0.000 1.090 235 D CA -0.710 53.383 54.000 0.156 0.000 0.989 235 D CB 0.633 41.512 40.800 0.132 0.000 1.433 235 D HN 0.041 nan 8.370 nan 0.000 0.492 236 G N -0.614 108.394 108.800 0.347 0.000 3.452 236 G HA2 0.457 4.417 3.960 -0.000 0.000 0.258 236 G HA3 0.457 4.417 3.960 -0.000 0.000 0.258 236 G C 0.382 175.796 174.900 0.857 0.000 1.305 236 G CA -0.103 45.395 45.100 0.663 0.000 1.514 236 G HN 0.693 nan 8.290 nan 0.000 0.593 237 A N -0.251 122.887 122.820 0.530 0.000 2.445 237 A HA 0.321 4.641 4.320 -0.000 0.000 0.242 237 A C 0.986 178.656 177.584 0.145 0.000 1.075 237 A CA -0.414 51.881 52.037 0.431 0.000 0.777 237 A CB 0.426 19.615 19.000 0.314 0.000 1.013 237 A HN 0.620 nan 8.150 nan 0.000 0.493 238 W N 1.773 122.571 121.300 -0.836 0.000 2.304 238 W HA -0.313 4.346 4.660 -0.000 0.000 0.315 238 W C 1.338 177.478 176.519 -0.632 0.000 1.233 238 W CA 2.461 58.847 57.345 -1.598 0.000 1.261 238 W CB -0.525 27.714 29.460 -2.035 0.000 1.150 238 W HN 0.820 nan 8.180 nan 0.000 0.494 239 Y N 1.001 121.252 120.300 -0.081 0.000 2.181 239 Y HA -0.379 4.171 4.550 -0.000 0.000 0.284 239 Y C 2.468 178.104 175.900 -0.439 0.000 1.179 239 Y CA 2.116 60.114 58.100 -0.170 0.000 1.179 239 Y CB -1.263 37.180 38.460 -0.027 0.000 0.973 239 Y HN 0.060 nan 8.280 nan 0.000 0.519 240 N N -0.672 117.855 118.700 -0.288 0.000 2.092 240 N HA -0.119 4.621 4.740 -0.000 0.000 0.189 240 N C 1.773 176.958 175.510 -0.542 0.000 1.040 240 N CA 1.389 54.030 53.050 -0.683 0.000 0.845 240 N CB -0.981 36.967 38.487 -0.899 0.000 1.017 240 N HN 0.269 nan 8.380 nan 0.000 0.426 241 F N 1.721 121.426 119.950 -0.409 0.000 2.126 241 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 241 F C 2.454 178.006 175.800 -0.412 0.000 1.096 241 F CA 1.096 58.917 58.000 -0.299 0.000 1.255 241 F CB -0.592 38.319 39.000 -0.147 0.000 0.997 241 F HN 0.031 nan 8.300 nan 0.000 0.479 242 A N -0.285 122.206 122.820 -0.548 0.000 1.917 242 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 242 A C 2.155 179.521 177.584 -0.363 0.000 1.182 242 A CA 2.096 53.721 52.037 -0.687 0.000 0.633 242 A CB -0.877 17.246 19.000 -1.461 0.000 0.819 242 A HN 0.465 nan 8.150 nan 0.000 0.448 243 E N -0.590 119.400 120.200 -0.350 0.000 2.072 243 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 243 E C 1.993 178.614 176.600 0.035 0.000 0.985 243 E CA 1.206 57.446 56.400 -0.266 0.000 0.801 243 E CB -0.113 29.384 29.700 -0.340 0.000 0.750 243 E HN 0.380 nan 8.360 nan 0.000 0.452 244 V N 1.130 121.042 119.914 -0.004 0.000 2.295 244 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 244 V C 2.376 178.561 176.094 0.152 0.000 1.049 244 V CA 1.424 63.744 62.300 0.033 0.000 1.024 244 V CB -0.326 31.334 31.823 -0.271 0.000 0.648 244 V HN 0.386 nan 8.190 nan 0.000 0.447 245 M N -0.560 119.080 119.600 0.066 0.000 2.229 245 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 245 M C 2.233 178.644 176.300 0.185 0.000 1.063 245 M CA 1.738 57.103 55.300 0.107 0.000 1.114 245 M CB -1.736 30.890 32.600 0.044 0.000 1.387 245 M HN 0.380 nan 8.290 nan 0.000 0.420 246 T N -0.652 114.010 114.554 0.179 0.000 2.746 246 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 246 T C 1.800 176.669 174.700 0.283 0.000 1.039 246 T CA 1.294 63.526 62.100 0.220 0.000 1.142 246 T CB -0.509 68.494 68.868 0.225 0.000 0.866 246 T HN 0.409 nan 8.240 nan 0.000 0.444 247 H N 1.198 120.437 119.070 0.283 0.000 2.321 247 H HA -0.157 4.399 4.556 -0.000 0.000 0.295 247 H C 1.440 176.754 175.328 -0.023 0.000 1.102 247 H CA 1.973 58.104 56.048 0.139 0.000 1.266 247 H CB -0.222 29.656 29.762 0.194 0.000 1.363 247 H HN 0.476 nan 8.280 nan 0.000 0.492 248 H N -0.990 118.225 119.070 0.241 0.000 2.524 248 H HA 0.218 4.774 4.556 -0.000 0.000 0.280 248 H C 1.201 176.562 175.328 0.055 0.000 1.018 248 H CA 0.561 56.696 56.048 0.143 0.000 1.165 248 H CB 0.035 29.893 29.762 0.159 0.000 1.411 248 H HN 0.593 nan 8.280 nan 0.000 0.569 249 G N 0.996 109.873 108.800 0.129 0.000 2.323 249 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.292 249 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.292 249 G C 0.087 175.041 174.900 0.091 0.000 1.040 249 G CA 0.534 45.682 45.100 0.080 0.000 0.942 249 G HN 0.428 nan 8.290 nan 0.000 0.506 250 K N -1.496 118.976 120.400 0.120 0.000 2.208 250 K HA 0.839 5.159 4.320 -0.000 0.000 0.241 250 K C 0.301 176.957 176.600 0.093 0.000 1.087 250 K CA -1.087 55.262 56.287 0.103 0.000 0.883 250 K CB 1.716 34.278 32.500 0.102 0.000 1.360 250 K HN 0.154 nan 8.250 nan 0.000 0.496 251 R N 0.429 120.982 120.500 0.089 0.000 2.707 251 R HA 0.406 4.746 4.340 -0.000 0.000 0.272 251 R C -1.278 175.074 176.300 0.086 0.000 1.011 251 R CA -0.670 55.477 56.100 0.079 0.000 0.893 251 R CB 1.288 31.637 30.300 0.080 0.000 1.233 251 R HN 0.403 nan 8.270 nan 0.000 0.464 252 L N 4.172 125.444 121.223 0.081 0.000 2.417 252 L HA 0.356 4.696 4.340 -0.000 0.000 0.268 252 L C -1.780 175.171 176.870 0.135 0.000 1.158 252 L CA -1.638 53.273 54.840 0.119 0.000 0.819 252 L CB 0.632 42.765 42.059 0.124 0.000 1.112 252 L HN 0.430 nan 8.230 nan 0.000 0.458 253 P HA 0.041 nan 4.420 nan 0.000 0.272 253 P C -1.044 176.276 177.300 0.033 0.000 1.240 253 P CA -0.335 62.820 63.100 0.092 0.000 0.791 253 P CB 0.801 32.600 31.700 0.165 0.000 0.978 254 N N -0.320 118.336 118.700 -0.073 0.000 2.518 254 N HA 0.085 4.825 4.740 -0.000 0.000 0.284 254 N C 0.788 176.140 175.510 -0.264 0.000 1.230 254 N CA -0.455 52.547 53.050 -0.080 0.000 0.941 254 N CB 0.545 39.033 38.487 0.002 0.000 1.219 254 N HN 0.254 nan 8.380 nan 0.000 0.560 255 Y N 1.805 121.938 120.300 -0.278 0.000 2.128 255 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 255 Y C 2.230 178.051 175.900 -0.132 0.000 1.154 255 Y CA 2.055 59.980 58.100 -0.293 0.000 1.149 255 Y CB -0.489 38.077 38.460 0.176 0.000 0.976 255 Y HN 0.653 nan 8.280 nan 0.000 0.505 256 N N 0.281 119.033 118.700 0.088 0.000 2.166 256 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 256 N C 1.596 177.079 175.510 -0.045 0.000 1.019 256 N CA 1.953 54.999 53.050 -0.006 0.000 0.856 256 N CB -0.862 37.593 38.487 -0.053 0.000 0.993 256 N HN 0.486 nan 8.380 nan 0.000 0.426 257 E N -0.341 119.764 120.200 -0.158 0.000 2.047 257 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 257 E C 1.702 178.336 176.600 0.056 0.000 0.987 257 E CA 0.795 57.030 56.400 -0.275 0.000 0.799 257 E CB -0.274 29.114 29.700 -0.519 0.000 0.752 257 E HN 0.310 nan 8.360 nan 0.000 0.449 258 F N 2.204 122.068 119.950 -0.142 0.000 2.075 258 F HA -0.264 4.263 4.527 -0.000 0.000 0.297 258 F C 2.610 178.446 175.800 0.059 0.000 1.113 258 F CA 2.102 60.036 58.000 -0.110 0.000 1.218 258 F CB -0.113 38.605 39.000 -0.469 0.000 0.984 258 F HN -0.034 nan 8.300 nan 0.000 0.472 259 Q N 0.338 120.353 119.800 0.358 0.000 2.234 259 Q HA -0.138 4.202 4.340 -0.000 0.000 0.206 259 Q C 1.971 178.116 176.000 0.242 0.000 0.980 259 Q CA 1.530 57.536 55.803 0.338 0.000 0.869 259 Q CB -0.661 28.250 28.738 0.288 0.000 0.912 259 Q HN 0.411 nan 8.270 nan 0.000 0.436 260 A N 1.914 124.848 122.820 0.190 0.000 1.826 260 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 260 A C 2.178 179.925 177.584 0.271 0.000 1.212 260 A CA 1.195 53.358 52.037 0.209 0.000 0.605 260 A CB -0.880 18.222 19.000 0.170 0.000 0.861 260 A HN 0.546 nan 8.150 nan 0.000 0.447 261 L N -1.333 119.957 121.223 0.111 0.000 2.129 261 L HA 0.005 4.345 4.340 -0.000 0.000 0.212 261 L C 2.175 179.141 176.870 0.159 0.000 1.087 261 L CA 2.497 57.349 54.840 0.020 0.000 0.757 261 L CB -0.956 41.055 42.059 -0.080 0.000 0.896 261 L HN 0.233 nan 8.230 nan 0.000 0.434 262 A N -0.991 121.801 122.820 -0.046 0.000 2.132 262 A HA 0.140 4.460 4.320 -0.000 0.000 0.213 262 A C 1.045 178.677 177.584 0.081 0.000 1.154 262 A CA -0.290 51.675 52.037 -0.119 0.000 0.753 262 A CB -0.813 17.918 19.000 -0.449 0.000 0.826 262 A HN 0.432 nan 8.150 nan 0.000 0.469 263 F N 0.633 120.628 119.950 0.075 0.000 2.646 263 F HA 0.304 4.831 4.527 -0.000 0.000 0.363 263 F C 1.452 177.155 175.800 -0.163 0.000 1.143 263 F CA 1.610 59.607 58.000 -0.005 0.000 1.356 263 F CB 0.450 39.472 39.000 0.037 0.000 1.055 263 F HN 0.412 nan 8.300 nan 0.000 0.606 264 G N 2.438 110.576 108.800 -1.103 0.000 2.279 264 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.223 264 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.223 264 G C 0.577 175.238 174.900 -0.399 0.000 1.015 264 G CA 0.064 44.703 45.100 -0.768 0.000 0.621 264 G HN 0.960 nan 8.290 nan 0.000 0.506 265 T N 1.475 115.884 114.554 -0.242 0.000 2.791 265 T HA 0.417 4.767 4.350 -0.000 0.000 0.323 265 T C 0.790 175.446 174.700 -0.074 0.000 1.082 265 T CA 1.301 63.359 62.100 -0.071 0.000 1.084 265 T CB 0.222 69.112 68.868 0.037 0.000 0.992 265 T HN 0.350 nan 8.240 nan 0.000 0.547 266 T N 5.107 119.685 114.554 0.040 0.000 2.738 266 T HA 0.157 4.507 4.350 -0.000 0.000 0.293 266 T C 0.097 174.845 174.700 0.079 0.000 0.913 266 T CA -0.540 61.584 62.100 0.039 0.000 1.103 266 T CB 0.178 69.073 68.868 0.046 0.000 0.880 266 T HN 0.473 nan 8.240 nan 0.000 0.526 267 E N 2.098 122.306 120.200 0.014 0.000 2.398 267 E HA 0.347 4.697 4.350 -0.000 0.000 0.263 267 E C 0.863 177.481 176.600 0.030 0.000 1.046 267 E CA -0.121 56.292 56.400 0.021 0.000 0.908 267 E CB 0.464 30.169 29.700 0.009 0.000 0.963 267 E HN 0.851 nan 8.360 nan 0.000 0.431 268 A N 2.016 124.846 122.820 0.017 0.000 2.739 268 A HA -0.172 4.148 4.320 -0.000 0.000 0.296 268 A C 0.055 177.652 177.584 0.022 0.000 1.488 268 A CA 1.389 53.431 52.037 0.009 0.000 0.746 268 A CB -2.021 16.989 19.000 0.016 0.000 1.047 268 A HN 0.448 nan 8.150 nan 0.000 0.477 269 T N -0.587 113.984 114.554 0.028 0.000 2.865 269 T HA 0.816 5.166 4.350 -0.000 0.000 0.294 269 T C -0.096 174.598 174.700 -0.010 0.000 1.119 269 T CA 0.119 62.272 62.100 0.089 0.000 1.007 269 T CB 2.080 71.098 68.868 0.249 0.000 1.225 269 T HN 0.765 nan 8.240 nan 0.000 0.515 270 S N -0.201 115.536 115.700 0.062 0.000 2.651 270 S HA 0.505 4.975 4.470 -0.000 0.000 0.279 270 S C 1.212 175.950 174.600 0.230 0.000 1.148 270 S CA -0.539 57.637 58.200 -0.040 0.000 0.837 270 S CB 1.830 65.005 63.200 -0.042 0.000 1.138 270 S HN 0.720 nan 8.310 nan 0.000 0.478 271 S N 0.567 116.396 115.700 0.214 0.000 2.368 271 S HA 0.263 4.733 4.470 -0.000 0.000 0.224 271 S C 1.082 175.856 174.600 0.291 0.000 1.029 271 S CA 1.997 60.433 58.200 0.392 0.000 0.988 271 S CB -0.902 62.526 63.200 0.381 0.000 0.838 271 S HN 1.675 nan 8.310 nan 0.000 0.462 272 G N -0.472 108.500 108.800 0.288 0.000 2.482 272 G HA2 0.314 4.274 3.960 -0.000 0.000 0.214 272 G HA3 0.314 4.274 3.960 -0.000 0.000 0.214 272 G C 0.781 175.851 174.900 0.283 0.000 1.271 272 G CA -0.182 45.064 45.100 0.244 0.000 0.944 272 G HN 1.720 nan 8.290 nan 0.000 0.568 273 G N -2.177 106.727 108.800 0.174 0.000 2.578 273 G HA2 0.238 4.198 3.960 -0.000 0.000 0.284 273 G HA3 0.238 4.198 3.960 -0.000 0.000 0.284 273 G C 1.047 176.028 174.900 0.134 0.000 1.283 273 G CA 2.364 47.520 45.100 0.092 0.000 0.944 273 G HN 2.663 nan 8.290 nan 0.000 0.558 274 T N -2.969 111.549 114.554 -0.059 0.000 3.170 274 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 274 T C -0.134 174.263 174.700 -0.506 0.000 0.992 274 T CA 0.948 63.048 62.100 -0.000 0.000 0.909 274 T CB 0.778 69.691 68.868 0.075 0.000 1.133 274 T HN 0.888 nan 8.240 nan 0.000 0.530 275 D N -0.030 119.723 120.400 -1.078 0.000 2.720 275 D HA 0.389 5.029 4.640 -0.000 0.000 0.239 275 D C -1.813 173.895 176.300 -0.987 0.000 1.218 275 D CA -0.396 52.755 54.000 -1.415 0.000 0.748 275 D CB 2.168 42.581 40.800 -0.645 0.000 1.387 275 D HN -0.017 nan 8.370 nan 0.000 0.438 276 V N 4.026 123.461 119.914 -0.798 0.000 2.357 276 V HA 0.386 4.506 4.120 -0.000 0.000 0.281 276 V C -1.660 174.338 176.094 -0.161 0.000 1.015 276 V CA -1.036 61.117 62.300 -0.246 0.000 0.827 276 V CB 1.655 33.489 31.823 0.018 0.000 1.018 276 V HN 0.451 nan 8.190 nan 0.000 0.432 277 P HA 0.175 nan 4.420 nan 0.000 0.244 277 P C 0.353 177.617 177.300 -0.061 0.000 1.191 277 P CA 0.348 63.391 63.100 -0.095 0.000 0.829 277 P CB 0.769 32.401 31.700 -0.114 0.000 1.008 278 T N 0.105 114.611 114.554 -0.079 0.000 2.861 278 T HA 0.379 4.729 4.350 -0.000 0.000 0.287 278 T C -0.490 174.125 174.700 -0.142 0.000 1.003 278 T CA -0.426 61.599 62.100 -0.124 0.000 0.977 278 T CB 1.435 70.203 68.868 -0.166 0.000 0.996 278 T HN -0.048 nan 8.240 nan 0.000 0.448 279 T N 0.353 114.791 114.554 -0.192 0.000 2.799 279 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 279 T C 1.489 175.951 174.700 -0.396 0.000 0.947 279 T CA 0.184 62.167 62.100 -0.195 0.000 1.141 279 T CB 0.356 69.101 68.868 -0.204 0.000 0.891 279 T HN 1.224 nan 8.240 nan 0.000 0.533 280 G N 2.050 110.696 108.800 -0.258 0.000 2.176 280 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 280 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 280 G C 0.013 174.282 174.900 -1.051 0.000 0.979 280 G CA -0.116 44.652 45.100 -0.553 0.000 0.641 280 G HN 1.327 nan 8.290 nan 0.000 0.530 281 V N -0.527 119.048 119.914 -0.565 0.000 2.769 281 V HA 0.622 4.742 4.120 -0.000 0.000 0.312 281 V C 0.473 176.561 176.094 -0.011 0.000 1.061 281 V CA -1.944 60.137 62.300 -0.365 0.000 0.931 281 V CB 1.630 33.322 31.823 -0.217 0.000 1.010 281 V HN 0.215 nan 8.190 nan 0.000 0.433 282 N N 1.764 120.604 118.700 0.233 0.000 2.189 282 N HA 0.009 4.749 4.740 -0.000 0.000 0.243 282 N C 0.512 176.086 175.510 0.106 0.000 1.235 282 N CA 1.107 54.301 53.050 0.241 0.000 0.843 282 N CB 0.518 39.130 38.487 0.208 0.000 1.089 282 N HN 1.117 nan 8.380 nan 0.000 0.454 283 G N -0.434 108.427 108.800 0.101 0.000 2.539 283 G HA2 0.250 4.210 3.960 -0.000 0.000 0.258 283 G HA3 0.250 4.210 3.960 -0.000 0.000 0.258 283 G C -0.184 174.691 174.900 -0.042 0.000 1.202 283 G CA -0.570 44.527 45.100 -0.005 0.000 0.851 283 G HN 0.540 nan 8.290 nan 0.000 0.556 284 T N -1.127 113.355 114.554 -0.119 0.000 2.754 284 T HA 0.411 4.761 4.350 -0.000 0.000 0.282 284 T C 1.383 176.035 174.700 -0.079 0.000 0.923 284 T CA 0.433 62.474 62.100 -0.098 0.000 1.164 284 T CB 0.626 69.418 68.868 -0.126 0.000 0.873 284 T HN 2.022 nan 8.240 nan 0.000 0.537 285 G N 2.066 110.850 108.800 -0.026 0.000 2.136 285 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.242 285 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.242 285 G C 0.334 175.253 174.900 0.033 0.000 0.989 285 G CA -0.221 44.881 45.100 0.004 0.000 0.682 285 G HN 1.459 nan 8.290 nan 0.000 0.522 286 A N -0.088 122.756 122.820 0.041 0.000 2.520 286 A HA 0.593 4.913 4.320 -0.000 0.000 0.235 286 A C 1.640 179.273 177.584 0.083 0.000 1.065 286 A CA 1.670 53.758 52.037 0.086 0.000 0.764 286 A CB 0.249 19.316 19.000 0.112 0.000 1.002 286 A HN 1.529 nan 8.150 nan 0.000 0.502 287 T N -1.264 113.354 114.554 0.106 0.000 3.015 287 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 287 T C 0.526 175.264 174.700 0.063 0.000 1.057 287 T CA 0.680 62.828 62.100 0.081 0.000 1.066 287 T CB -0.102 68.820 68.868 0.090 0.000 0.959 287 T HN 0.644 nan 8.240 nan 0.000 0.488 288 S N 1.072 116.824 115.700 0.086 0.000 2.526 288 S HA 0.807 5.277 4.470 -0.000 0.000 0.293 288 S C -0.162 174.401 174.600 -0.062 0.000 1.092 288 S CA -1.061 57.136 58.200 -0.005 0.000 0.980 288 S CB 1.699 64.906 63.200 0.012 0.000 1.048 288 S HN 0.634 nan 8.310 nan 0.000 0.483 289 A N 3.003 125.715 122.820 -0.180 0.000 2.425 289 A HA 0.320 4.640 4.320 -0.000 0.000 0.242 289 A C 1.330 178.736 177.584 -0.296 0.000 1.077 289 A CA -0.491 51.427 52.037 -0.199 0.000 0.781 289 A CB -0.153 18.670 19.000 -0.294 0.000 1.020 289 A HN 1.152 nan 8.150 nan 0.000 0.494 290 W N 2.715 123.967 121.300 -0.079 0.000 2.321 290 W HA -0.246 4.414 4.660 -0.000 0.000 0.306 290 W C 0.925 177.381 176.519 -0.106 0.000 1.217 290 W CA 1.469 58.808 57.345 -0.010 0.000 1.257 290 W CB -0.937 28.577 29.460 0.089 0.000 1.145 290 W HN 0.836 nan 8.180 nan 0.000 0.509 291 N N 1.425 119.471 118.700 -1.090 0.000 2.521 291 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 291 N C 1.310 176.467 175.510 -0.589 0.000 1.146 291 N CA 0.693 53.114 53.050 -1.048 0.000 0.893 291 N CB -0.577 36.977 38.487 -1.556 0.000 0.975 291 N HN 0.152 nan 8.380 nan 0.000 0.451 292 I N 0.441 120.600 120.570 -0.684 0.000 2.439 292 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 292 I C 0.554 176.387 176.117 -0.474 0.000 1.139 292 I CA 0.639 61.535 61.300 -0.674 0.000 1.438 292 I CB -0.941 36.494 38.000 -0.942 0.000 1.085 292 I HN -0.058 nan 8.210 nan 0.000 0.427 293 F N 0.758 120.695 119.950 -0.022 0.000 2.916 293 F HA 0.257 4.784 4.527 -0.000 0.000 0.294 293 F C 0.774 176.603 175.800 0.047 0.000 1.189 293 F CA -0.693 57.318 58.000 0.019 0.000 1.369 293 F CB -1.163 37.877 39.000 0.068 0.000 0.961 293 F HN -0.249 nan 8.300 nan 0.000 0.508 294 T N 0.557 115.169 114.554 0.097 0.000 2.767 294 T HA 0.348 4.698 4.350 -0.000 0.000 0.288 294 T C 0.553 175.265 174.700 0.021 0.000 0.963 294 T CA -0.528 61.632 62.100 0.101 0.000 1.019 294 T CB 1.126 70.041 68.868 0.078 0.000 0.923 294 T HN 0.361 nan 8.240 nan 0.000 0.468 295 S N 3.127 118.846 115.700 0.032 0.000 2.633 295 S HA 0.249 4.719 4.470 -0.000 0.000 0.257 295 S C 1.531 176.048 174.600 -0.139 0.000 1.265 295 S CA -0.568 57.609 58.200 -0.039 0.000 0.980 295 S CB 0.591 63.825 63.200 0.057 0.000 1.017 295 S HN 0.685 nan 8.310 nan 0.000 0.577 296 K N -0.233 119.947 120.400 -0.366 0.000 2.148 296 K HA -0.024 4.296 4.320 -0.000 0.000 0.204 296 K C 0.393 176.667 176.600 -0.544 0.000 1.050 296 K CA 1.121 57.046 56.287 -0.602 0.000 0.942 296 K CB -0.083 31.799 32.500 -1.030 0.000 0.724 296 K HN 0.839 nan 8.250 nan 0.000 0.446 297 W N 0.963 122.236 121.300 -0.045 0.000 2.937 297 W HA 0.284 4.944 4.660 -0.000 0.000 0.435 297 W C 0.455 177.003 176.519 0.049 0.000 0.912 297 W CA -0.039 57.273 57.345 -0.056 0.000 2.209 297 W CB -0.142 29.059 29.460 -0.432 0.000 1.144 297 W HN 0.281 nan 8.180 nan 0.000 0.762 298 G N 1.552 110.464 108.800 0.187 0.000 2.246 298 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 298 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 298 G C -0.203 174.744 174.900 0.079 0.000 1.055 298 G CA -0.152 45.032 45.100 0.141 0.000 0.851 298 G HN 0.057 nan 8.290 nan 0.000 0.500 299 V N 0.182 120.145 119.914 0.082 0.000 2.508 299 V HA 0.362 4.482 4.120 -0.000 0.000 0.281 299 V C 1.038 177.179 176.094 0.078 0.000 1.041 299 V CA -0.496 61.818 62.300 0.024 0.000 1.016 299 V CB 1.615 33.454 31.823 0.027 0.000 0.984 299 V HN 0.249 nan 8.190 nan 0.000 0.478 300 V N 5.916 125.869 119.914 0.066 0.000 2.407 300 V HA 0.277 4.397 4.120 -0.000 0.000 0.278 300 V C 0.339 176.617 176.094 0.306 0.000 1.037 300 V CA -0.299 62.159 62.300 0.264 0.000 0.900 300 V CB 0.884 32.922 31.823 0.360 0.000 0.983 300 V HN 1.095 nan 8.190 nan 0.000 0.459 301 Q N 2.522 122.563 119.800 0.402 0.000 2.459 301 Q HA -0.257 4.083 4.340 -0.000 0.000 0.322 301 Q C 1.186 177.335 176.000 0.248 0.000 1.427 301 Q CA 0.590 56.631 55.803 0.396 0.000 0.861 301 Q CB -1.393 27.562 28.738 0.362 0.000 1.137 301 Q HN 1.021 nan 8.270 nan 0.000 0.394 302 A N 0.248 123.194 122.820 0.211 0.000 1.969 302 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 302 A C 0.911 178.548 177.584 0.089 0.000 1.169 302 A CA 1.558 53.650 52.037 0.091 0.000 0.635 302 A CB 0.351 19.374 19.000 0.039 0.000 0.810 302 A HN 0.848 nan 8.150 nan 0.000 0.445 303 S N -4.157 111.567 115.700 0.040 0.000 2.537 303 S HA 0.533 5.003 4.470 -0.000 0.000 0.270 303 S C 0.278 174.600 174.600 -0.464 0.000 1.142 303 S CA 0.181 58.328 58.200 -0.088 0.000 0.870 303 S CB 1.067 64.252 63.200 -0.024 0.000 1.112 303 S HN 1.956 nan 8.310 nan 0.000 0.466 304 G N 0.146 108.656 108.800 -0.483 0.000 2.198 304 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 304 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 304 G C 0.505 175.122 174.900 -0.473 0.000 1.042 304 G CA 0.287 45.025 45.100 -0.603 0.000 0.791 304 G HN 1.119 nan 8.290 nan 0.000 0.502 305 C N -1.978 117.186 119.300 -0.227 0.000 2.794 305 C HA 0.678 5.138 4.460 -0.000 0.000 0.443 305 C C 0.439 175.566 174.990 0.229 0.000 1.484 305 C CA 0.281 59.348 59.018 0.082 0.000 2.501 305 C CB -0.091 27.738 27.740 0.147 0.000 2.715 305 C HN 0.436 nan 8.230 nan 0.000 0.570 306 L N -0.434 120.858 121.223 0.115 0.000 2.422 306 L HA 0.470 4.810 4.340 -0.000 0.000 0.264 306 L C -1.358 175.515 176.870 0.005 0.000 0.984 306 L CA -0.037 54.903 54.840 0.167 0.000 0.819 306 L CB 0.842 43.073 42.059 0.286 0.000 1.330 306 L HN 0.393 nan 8.230 nan 0.000 0.410 307 W N 1.424 122.724 121.300 0.001 0.000 2.257 307 W HA 0.321 4.981 4.660 -0.000 0.000 0.337 307 W C 0.816 177.224 176.519 -0.186 0.000 1.321 307 W CA 0.273 57.519 57.345 -0.165 0.000 1.267 307 W CB 0.559 29.858 29.460 -0.269 0.000 1.187 307 W HN 0.414 nan 8.180 nan 0.000 0.565 308 T N 3.493 118.064 114.554 0.029 0.000 2.770 308 T HA 0.294 4.644 4.350 -0.000 0.000 0.283 308 T C -0.500 174.172 174.700 -0.046 0.000 0.988 308 T CA -0.860 61.252 62.100 0.019 0.000 0.957 308 T CB 0.191 69.182 68.868 0.206 0.000 0.930 308 T HN 0.350 nan 8.240 nan 0.000 0.443 309 W N 3.410 124.613 121.300 -0.162 0.000 2.391 309 W HA 0.382 5.042 4.660 -0.000 0.000 0.339 309 W C 1.265 177.785 176.519 0.002 0.000 1.252 309 W CA -0.121 57.130 57.345 -0.156 0.000 1.304 309 W CB 0.431 29.808 29.460 -0.138 0.000 1.179 309 W HN 1.011 nan 8.180 nan 0.000 0.567 310 G N 1.614 110.588 108.800 0.290 0.000 2.601 310 G HA2 0.125 4.085 3.960 -0.000 0.000 0.317 310 G HA3 0.125 4.085 3.960 -0.000 0.000 0.317 310 G C -0.356 174.718 174.900 0.291 0.000 1.246 310 G CA -0.744 44.574 45.100 0.364 0.000 1.012 310 G HN 0.454 nan 8.290 nan 0.000 0.494 311 N N -0.371 118.466 118.700 0.229 0.000 2.321 311 N HA 0.175 4.915 4.740 -0.000 0.000 0.242 311 N C -0.517 175.019 175.510 0.044 0.000 1.141 311 N CA -0.060 53.096 53.050 0.177 0.000 0.864 311 N CB 0.383 38.985 38.487 0.192 0.000 1.100 311 N HN 0.269 nan 8.380 nan 0.000 0.510 312 E N -0.133 120.020 120.200 -0.078 0.000 2.222 312 E HA 0.304 4.654 4.350 -0.000 0.000 0.267 312 E C -1.125 175.306 176.600 -0.282 0.000 0.884 312 E CA -0.506 55.890 56.400 -0.006 0.000 0.764 312 E CB 1.108 30.975 29.700 0.279 0.000 1.169 312 E HN 0.030 nan 8.360 nan 0.000 0.413 313 F N 0.619 120.594 119.950 0.042 0.000 2.492 313 F HA 0.766 5.293 4.527 -0.000 0.000 0.327 313 F C 1.033 176.878 175.800 0.075 0.000 1.079 313 F CA 0.002 57.989 58.000 -0.021 0.000 0.967 313 F CB 2.260 41.163 39.000 -0.162 0.000 1.169 313 F HN 0.548 nan 8.300 nan 0.000 0.472 314 G N 0.070 109.034 108.800 0.273 0.000 2.333 314 G HA2 0.506 4.466 3.960 -0.000 0.000 0.288 314 G HA3 0.506 4.466 3.960 -0.000 0.000 0.288 314 G C -0.384 174.544 174.900 0.047 0.000 1.286 314 G CA 0.295 45.420 45.100 0.042 0.000 0.865 314 G HN 1.427 nan 8.290 nan 0.000 0.506 315 G N -1.816 106.859 108.800 -0.207 0.000 2.539 315 G HA2 0.126 4.086 3.960 -0.000 0.000 0.256 315 G HA3 0.126 4.086 3.960 -0.000 0.000 0.256 315 G C 0.427 175.296 174.900 -0.052 0.000 1.233 315 G CA 0.507 45.542 45.100 -0.109 0.000 0.936 315 G HN 1.918 nan 8.290 nan 0.000 0.571 316 V N 2.041 121.930 119.914 -0.041 0.000 2.539 316 V HA 0.140 4.260 4.120 -0.000 0.000 0.300 316 V C 1.100 177.115 176.094 -0.133 0.000 1.019 316 V CA 0.840 63.085 62.300 -0.092 0.000 1.160 316 V CB 0.154 31.899 31.823 -0.131 0.000 0.901 316 V HN 0.674 nan 8.190 nan 0.000 0.481 317 N N 2.541 121.183 118.700 -0.098 0.000 2.379 317 N HA 0.653 5.393 4.740 -0.000 0.000 0.260 317 N C 0.332 175.780 175.510 -0.104 0.000 1.254 317 N CA 0.529 53.523 53.050 -0.094 0.000 0.958 317 N CB 0.931 39.382 38.487 -0.059 0.000 1.208 317 N HN 0.827 nan 8.380 nan 0.000 0.532 318 G N -1.821 106.930 108.800 -0.082 0.000 2.816 318 G HA2 0.599 4.559 3.960 -0.000 0.000 0.288 318 G HA3 0.599 4.559 3.960 -0.000 0.000 0.288 318 G C -1.134 173.734 174.900 -0.053 0.000 1.334 318 G CA -0.546 44.519 45.100 -0.058 0.000 0.978 318 G HN 0.675 nan 8.290 nan 0.000 0.493 319 A N -0.083 122.712 122.820 -0.041 0.000 2.517 319 A HA 0.124 4.444 4.320 -0.000 0.000 0.286 319 A C 1.486 178.967 177.584 -0.171 0.000 0.908 319 A CA 1.155 53.144 52.037 -0.080 0.000 1.089 319 A CB -0.177 18.788 19.000 -0.059 0.000 0.754 319 A HN 1.243 nan 8.150 nan 0.000 0.410 320 S N 1.478 117.061 115.700 -0.196 0.000 2.881 320 S HA 0.100 4.570 4.470 -0.000 0.000 0.228 320 S C 0.564 174.712 174.600 -0.753 0.000 0.965 320 S CA 0.650 58.668 58.200 -0.303 0.000 0.998 320 S CB -0.683 62.434 63.200 -0.137 0.000 0.795 320 S HN 0.872 nan 8.310 nan 0.000 0.518 321 E N -0.503 119.277 120.200 -0.700 0.000 2.343 321 E HA 0.299 4.649 4.350 -0.000 0.000 0.270 321 E C -1.324 174.952 176.600 -0.540 0.000 0.895 321 E CA -1.144 54.766 56.400 -0.816 0.000 0.767 321 E CB 0.343 29.831 29.700 -0.353 0.000 1.248 321 E HN 0.088 nan 8.360 nan 0.000 0.440 322 Y N 1.281 121.390 120.300 -0.319 0.000 2.865 322 Y HA 0.056 4.606 4.550 -0.000 0.000 0.338 322 Y C 0.212 176.077 175.900 -0.059 0.000 1.269 322 Y CA 0.687 58.745 58.100 -0.070 0.000 1.585 322 Y CB 0.275 38.753 38.460 0.031 0.000 1.224 322 Y HN 0.390 nan 8.280 nan 0.000 0.554 323 T N 2.383 117.019 114.554 0.136 0.000 2.861 323 T HA 0.685 5.035 4.350 -0.000 0.000 0.287 323 T C -0.413 174.333 174.700 0.076 0.000 1.003 323 T CA -0.869 61.277 62.100 0.077 0.000 0.977 323 T CB 1.530 70.427 68.868 0.047 0.000 0.996 323 T HN 0.675 nan 8.240 nan 0.000 0.448 324 A N 2.942 125.789 122.820 0.045 0.000 2.391 324 A HA 0.536 4.856 4.320 -0.000 0.000 0.316 324 A C 0.610 178.205 177.584 0.017 0.000 1.381 324 A CA -0.711 51.337 52.037 0.020 0.000 0.998 324 A CB -0.720 18.282 19.000 0.002 0.000 1.147 324 A HN 0.984 nan 8.150 nan 0.000 0.545 325 N N -0.019 118.690 118.700 0.015 0.000 2.217 325 N HA 0.016 4.756 4.740 -0.000 0.000 0.239 325 N C 0.246 175.727 175.510 -0.048 0.000 1.330 325 N CA 0.272 53.338 53.050 0.027 0.000 0.838 325 N CB 0.450 38.998 38.487 0.102 0.000 1.287 325 N HN 0.326 nan 8.380 nan 0.000 0.498 326 T N -2.598 111.863 114.554 -0.155 0.000 3.287 326 T HA 0.396 4.746 4.350 -0.000 0.000 0.253 326 T C 1.381 175.898 174.700 -0.305 0.000 0.975 326 T CA 0.034 61.880 62.100 -0.424 0.000 0.912 326 T CB -0.451 68.185 68.868 -0.387 0.000 1.071 326 T HN 0.409 nan 8.240 nan 0.000 0.578 327 G N 0.704 109.406 108.800 -0.163 0.000 2.212 327 G HA2 0.031 3.991 3.960 -0.000 0.000 0.267 327 G HA3 0.031 3.991 3.960 -0.000 0.000 0.267 327 G C 0.931 175.793 174.900 -0.063 0.000 1.002 327 G CA 0.153 45.202 45.100 -0.085 0.000 0.729 327 G HN 2.004 nan 8.290 nan 0.000 0.517 328 G N -1.572 107.186 108.800 -0.070 0.000 2.270 328 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.224 328 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.224 328 G C 0.306 175.175 174.900 -0.051 0.000 1.079 328 G CA 0.713 45.786 45.100 -0.046 0.000 0.807 328 G HN 1.065 nan 8.290 nan 0.000 0.492 329 R N -0.379 120.074 120.500 -0.079 0.000 2.629 329 R HA 0.511 4.851 4.340 -0.000 0.000 0.408 329 R C 1.040 177.305 176.300 -0.058 0.000 1.057 329 R CA 0.464 56.524 56.100 -0.068 0.000 1.119 329 R CB 0.805 31.053 30.300 -0.088 0.000 1.403 329 R HN 1.556 nan 8.270 nan 0.000 0.576 330 G N -0.229 108.539 108.800 -0.053 0.000 2.353 330 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.615 330 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.615 330 G C -0.979 173.907 174.900 -0.024 0.000 1.280 330 G CA -0.964 44.111 45.100 -0.041 0.000 1.000 330 G HN 0.046 nan 8.290 nan 0.000 0.516 331 S N -1.336 114.365 115.700 0.002 0.000 2.607 331 S HA 0.786 5.256 4.470 -0.000 0.000 0.303 331 S C 0.062 174.773 174.600 0.185 0.000 1.086 331 S CA -0.044 58.203 58.200 0.079 0.000 0.995 331 S CB 1.788 65.035 63.200 0.078 0.000 1.084 331 S HN 1.878 nan 8.310 nan 0.000 0.507 332 V N 0.923 120.959 119.914 0.202 0.000 2.349 332 V HA 0.496 4.616 4.120 -0.000 0.000 0.284 332 V C -1.008 175.190 176.094 0.172 0.000 1.014 332 V CA -0.786 61.628 62.300 0.190 0.000 0.826 332 V CB 0.208 32.105 31.823 0.123 0.000 1.009 332 V HN 0.893 nan 8.190 nan 0.000 0.431 333 Y N 4.864 125.180 120.300 0.026 0.000 2.393 333 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 333 Y C 1.164 176.971 175.900 -0.156 0.000 1.029 333 Y CA 0.295 58.259 58.100 -0.226 0.000 1.239 333 Y CB 0.914 39.001 38.460 -0.622 0.000 1.170 333 Y HN 1.303 nan 8.280 nan 0.000 0.515 334 A N 4.639 127.498 122.820 0.065 0.000 2.312 334 A HA -0.314 4.006 4.320 -0.000 0.000 0.286 334 A C 0.015 177.609 177.584 0.016 0.000 1.425 334 A CA 0.999 53.076 52.037 0.067 0.000 0.748 334 A CB -1.700 17.419 19.000 0.199 0.000 1.126 334 A HN 0.779 nan 8.150 nan 0.000 0.368 335 Q N 1.526 121.313 119.800 -0.022 0.000 2.293 335 Q HA 0.489 4.829 4.340 -0.000 0.000 0.263 335 Q C -2.036 173.909 176.000 -0.091 0.000 1.002 335 Q CA -1.686 54.078 55.803 -0.065 0.000 0.910 335 Q CB 0.746 29.456 28.738 -0.048 0.000 1.185 335 Q HN 0.549 nan 8.270 nan 0.000 0.401 336 P HA 0.074 nan 4.420 nan 0.000 0.271 336 P C -0.927 176.356 177.300 -0.030 0.000 1.216 336 P CA -0.115 62.954 63.100 -0.051 0.000 0.776 336 P CB 0.771 32.466 31.700 -0.008 0.000 0.881 337 A N 2.808 125.580 122.820 -0.079 0.000 2.507 337 A HA 0.426 4.746 4.320 -0.000 0.000 0.235 337 A C 0.535 178.046 177.584 -0.121 0.000 1.070 337 A CA 0.175 52.105 52.037 -0.179 0.000 0.768 337 A CB -0.421 18.439 19.000 -0.233 0.000 1.011 337 A HN 0.649 nan 8.150 nan 0.000 0.502 338 A N 0.850 123.458 122.820 -0.353 0.000 2.312 338 A HA 0.686 5.006 4.320 -0.000 0.000 0.326 338 A C 0.684 177.879 177.584 -0.649 0.000 1.172 338 A CA 0.014 51.610 52.037 -0.734 0.000 0.821 338 A CB 0.306 18.588 19.000 -1.196 0.000 1.166 338 A HN 2.227 nan 8.150 nan 0.000 0.493 339 A N 1.135 123.440 122.820 -0.858 0.000 2.475 339 A HA 0.553 4.873 4.320 -0.000 0.000 0.239 339 A C -0.294 176.594 177.584 -1.161 0.000 1.087 339 A CA 0.378 51.581 52.037 -1.389 0.000 0.779 339 A CB -0.111 17.984 19.000 -1.508 0.000 1.036 339 A HN 0.965 nan 8.150 nan 0.000 0.506 340 L N 0.233 120.534 121.223 -1.537 0.000 2.505 340 L HA 0.545 4.885 4.340 -0.000 0.000 0.266 340 L C -1.336 174.961 176.870 -0.955 0.000 0.954 340 L CA -0.067 54.112 54.840 -1.103 0.000 0.852 340 L CB 1.895 43.201 42.059 -1.256 0.000 1.282 340 L HN 0.691 nan 8.230 nan 0.000 0.403 341 F N 0.489 120.193 119.950 -0.410 0.000 2.538 341 F HA 0.750 5.277 4.527 -0.000 0.000 0.325 341 F C 1.194 176.511 175.800 -0.804 0.000 1.066 341 F CA 0.180 57.693 58.000 -0.812 0.000 0.946 341 F CB 2.026 39.980 39.000 -1.743 0.000 1.199 341 F HN 0.605 nan 8.300 nan 0.000 0.473 342 G N 0.435 108.877 108.800 -0.597 0.000 2.336 342 G HA2 0.185 4.145 3.960 -0.000 0.000 0.233 342 G HA3 0.185 4.145 3.960 -0.000 0.000 0.233 342 G C 0.580 175.046 174.900 -0.723 0.000 1.053 342 G CA 0.012 44.925 45.100 -0.313 0.000 0.625 342 G HN 2.011 nan 8.290 nan 0.000 0.511 343 G N -0.727 107.040 108.800 -1.721 0.000 2.685 343 G HA2 0.488 4.448 3.960 -0.000 0.000 0.387 343 G HA3 0.488 4.448 3.960 -0.000 0.000 0.387 343 G C 0.011 173.951 174.900 -1.599 0.000 1.324 343 G CA 0.932 44.687 45.100 -2.242 0.000 0.878 343 G HN 2.397 nan 8.290 nan 0.000 0.527 344 A N -1.670 120.507 122.820 -1.072 0.000 2.507 344 A HA 0.793 5.113 4.320 -0.000 0.000 0.284 344 A C 0.567 177.975 177.584 -0.293 0.000 1.281 344 A CA 0.444 52.160 52.037 -0.534 0.000 0.744 344 A CB 0.074 18.792 19.000 -0.471 0.000 1.332 344 A HN 2.254 nan 8.150 nan 0.000 0.454 345 W N 0.769 122.034 121.300 -0.057 0.000 2.374 345 W HA -0.062 4.598 4.660 -0.000 0.000 0.288 345 W C 0.381 176.904 176.519 0.006 0.000 1.218 345 W CA 1.173 58.512 57.345 -0.010 0.000 1.245 345 W CB -0.438 29.061 29.460 0.066 0.000 1.126 345 W HN 0.592 nan 8.180 nan 0.000 0.545 346 N N 1.661 120.152 118.700 -0.349 0.000 2.918 346 N HA 0.386 5.126 4.740 -0.000 0.000 0.247 346 N C -0.151 175.239 175.510 -0.200 0.000 1.117 346 N CA -0.026 52.905 53.050 -0.198 0.000 1.005 346 N CB 0.474 38.811 38.487 -0.250 0.000 1.297 346 N HN 0.304 nan 8.380 nan 0.000 0.513 347 G N 0.263 108.974 108.800 -0.148 0.000 4.341 347 G HA2 0.064 4.024 3.960 -0.000 0.000 0.252 347 G HA3 0.064 4.024 3.960 -0.000 0.000 0.252 347 G C -0.344 174.504 174.900 -0.087 0.000 2.181 347 G CA -0.614 44.411 45.100 -0.125 0.000 0.602 347 G HN 0.491 nan 8.290 nan 0.000 0.346 348 T N 0.145 114.674 114.554 -0.042 0.000 2.871 348 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 348 T C 1.542 176.230 174.700 -0.021 0.000 0.998 348 T CA 1.818 63.908 62.100 -0.017 0.000 1.162 348 T CB 0.514 69.387 68.868 0.007 0.000 0.947 348 T HN 2.115 nan 8.240 nan 0.000 0.536 349 S N 2.198 117.887 115.700 -0.017 0.000 2.857 349 S HA -0.184 4.286 4.470 -0.000 0.000 0.268 349 S C 0.725 175.314 174.600 -0.019 0.000 1.297 349 S CA 1.207 59.401 58.200 -0.010 0.000 1.280 349 S CB -2.532 60.669 63.200 0.001 0.000 1.562 349 S HN 0.831 nan 8.310 nan 0.000 0.661 350 L N 0.104 121.300 121.223 -0.045 0.000 2.609 350 L HA 0.376 4.716 4.340 -0.000 0.000 0.230 350 L C 1.211 178.027 176.870 -0.089 0.000 1.064 350 L CA 0.260 55.077 54.840 -0.039 0.000 0.873 350 L CB -0.139 41.906 42.059 -0.024 0.000 1.139 350 L HN 0.221 nan 8.230 nan 0.000 0.490 351 S N 0.071 115.674 115.700 -0.162 0.000 2.579 351 S HA 0.591 5.061 4.470 -0.000 0.000 0.275 351 S C 0.387 174.913 174.600 -0.123 0.000 1.345 351 S CA 0.342 58.393 58.200 -0.248 0.000 1.031 351 S CB 1.267 64.260 63.200 -0.345 0.000 0.892 351 S HN 0.437 nan 8.310 nan 0.000 0.529 352 G N 0.310 109.054 108.800 -0.093 0.000 2.320 352 G HA2 0.251 4.211 3.960 -0.000 0.000 0.297 352 G HA3 0.251 4.211 3.960 -0.000 0.000 0.297 352 G C 0.423 175.406 174.900 0.138 0.000 1.344 352 G CA -0.035 45.077 45.100 0.020 0.000 0.851 352 G HN 0.770 nan 8.290 nan 0.000 0.567 353 S N -1.135 114.673 115.700 0.179 0.000 2.474 353 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 353 S C 1.642 176.521 174.600 0.465 0.000 0.997 353 S CA 1.546 59.926 58.200 0.299 0.000 0.949 353 S CB -0.028 63.295 63.200 0.205 0.000 0.766 353 S HN 0.550 nan 8.310 nan 0.000 0.517 354 R N 0.389 121.107 120.500 0.363 0.000 2.509 354 R HA 0.468 4.808 4.340 -0.000 0.000 0.297 354 R C 0.316 176.833 176.300 0.362 0.000 0.951 354 R CA 0.290 56.664 56.100 0.457 0.000 1.103 354 R CB 0.656 31.183 30.300 0.379 0.000 1.283 354 R HN 0.410 nan 8.270 nan 0.000 0.534 355 A N 1.418 124.347 122.820 0.182 0.000 2.546 355 A HA 0.479 4.799 4.320 -0.000 0.000 0.243 355 A C -0.036 177.577 177.584 0.048 0.000 1.063 355 A CA 0.450 52.534 52.037 0.078 0.000 0.757 355 A CB 0.132 19.065 19.000 -0.110 0.000 0.991 355 A HN 0.301 nan 8.150 nan 0.000 0.503 356 A N 2.244 125.117 122.820 0.087 0.000 2.459 356 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 356 A C -1.154 176.262 177.584 -0.280 0.000 1.039 356 A CA -0.401 51.483 52.037 -0.255 0.000 0.698 356 A CB 1.181 19.974 19.000 -0.345 0.000 1.261 356 A HN 1.797 nan 8.150 nan 0.000 0.405 357 L N 2.558 123.323 121.223 -0.763 0.000 2.345 357 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 357 L C -0.716 175.682 176.870 -0.787 0.000 0.999 357 L CA -0.133 54.250 54.840 -0.762 0.000 0.849 357 L CB 0.611 41.855 42.059 -1.360 0.000 1.220 357 L HN 0.812 nan 8.230 nan 0.000 0.422 358 W N 3.833 124.897 121.300 -0.393 0.000 3.391 358 W HA 0.014 4.674 4.660 -0.000 0.000 0.372 358 W C 0.688 177.039 176.519 -0.280 0.000 1.171 358 W CA -0.099 57.041 57.345 -0.340 0.000 1.862 358 W CB 0.221 29.536 29.460 -0.243 0.000 1.048 358 W HN 0.810 nan 8.180 nan 0.000 0.726 359 Y N 1.383 121.510 120.300 -0.287 0.000 2.176 359 Y HA -0.058 4.492 4.550 -0.000 0.000 0.291 359 Y C 1.261 176.947 175.900 -0.356 0.000 1.122 359 Y CA 1.444 59.390 58.100 -0.257 0.000 1.128 359 Y CB -0.158 38.149 38.460 -0.255 0.000 1.005 359 Y HN -0.375 nan 8.280 nan 0.000 0.509 360 S N 1.654 117.047 115.700 -0.511 0.000 2.499 360 S HA 0.410 4.880 4.470 -0.000 0.000 0.275 360 S C 0.379 174.482 174.600 -0.828 0.000 1.257 360 S CA -0.394 57.351 58.200 -0.759 0.000 1.050 360 S CB 0.906 63.957 63.200 -0.249 0.000 0.937 360 S HN 0.594 nan 8.310 nan 0.000 0.490 361 G N 2.824 110.737 108.800 -1.480 0.000 2.667 361 G HA2 0.304 4.264 3.960 -0.000 0.000 0.250 361 G HA3 0.304 4.264 3.960 -0.000 0.000 0.250 361 G C -1.405 173.364 174.900 -0.220 0.000 1.212 361 G CA -1.257 43.414 45.100 -0.714 0.000 0.874 361 G HN 0.493 nan 8.290 nan 0.000 0.561 362 P HA -0.032 nan 4.420 nan 0.000 0.229 362 P C 1.359 178.729 177.300 0.117 0.000 1.160 362 P CA 1.198 64.119 63.100 -0.297 0.000 0.777 362 P CB 0.320 31.660 31.700 -0.601 0.000 0.814 363 S N -2.274 113.687 115.700 0.436 0.000 2.556 363 S HA 0.145 4.614 4.470 -0.000 0.000 0.216 363 S C 0.500 175.469 174.600 0.616 0.000 0.970 363 S CA -0.585 57.937 58.200 0.538 0.000 0.912 363 S CB -0.829 62.632 63.200 0.435 0.000 0.790 363 S HN -0.200 nan 8.310 nan 0.000 0.504 364 F N 2.829 123.023 119.950 0.405 0.000 2.459 364 F HA 0.598 5.125 4.527 -0.000 0.000 0.346 364 F C 0.930 177.135 175.800 0.674 0.000 1.128 364 F CA -1.081 57.244 58.000 0.543 0.000 1.268 364 F CB 1.085 40.479 39.000 0.656 0.000 1.161 364 F HN 0.131 nan 8.300 nan 0.000 0.583 365 S N 3.503 119.554 115.700 0.585 0.000 2.720 365 S HA 0.715 5.185 4.470 -0.000 0.000 0.278 365 S C -1.345 173.220 174.600 -0.058 0.000 1.172 365 S CA -0.371 58.077 58.200 0.413 0.000 1.019 365 S CB -0.128 63.202 63.200 0.216 0.000 1.049 365 S HN 0.375 nan 8.310 nan 0.000 0.483 366 F N 1.698 121.738 119.950 0.150 0.000 2.626 366 F HA 0.653 5.180 4.527 -0.000 0.000 0.311 366 F C 0.906 176.554 175.800 -0.253 0.000 1.088 366 F CA -0.872 56.990 58.000 -0.231 0.000 0.949 366 F CB 1.746 40.421 39.000 -0.542 0.000 1.322 366 F HN 0.605 nan 8.300 nan 0.000 0.461 367 A N 0.788 123.444 122.820 -0.274 0.000 2.238 367 A HA 0.137 4.457 4.320 -0.000 0.000 0.208 367 A C 0.719 178.321 177.584 0.030 0.000 1.177 367 A CA 0.440 52.411 52.037 -0.111 0.000 0.804 367 A CB -1.169 17.777 19.000 -0.091 0.000 0.823 367 A HN 0.663 nan 8.150 nan 0.000 0.482 368 F N -3.763 116.201 119.950 0.022 0.000 2.661 368 F HA 0.491 5.018 4.527 -0.000 0.000 0.306 368 F C -0.341 175.588 175.800 0.215 0.000 1.094 368 F CA -1.008 57.009 58.000 0.028 0.000 1.254 368 F CB 0.268 39.004 39.000 -0.440 0.000 1.040 368 F HN 0.018 nan 8.300 nan 0.000 0.562 369 F N 2.668 122.798 119.950 0.300 0.000 2.309 369 F HA 0.665 5.192 4.527 -0.000 0.000 0.366 369 F C 0.701 176.407 175.800 -0.157 0.000 1.104 369 F CA -1.916 56.036 58.000 -0.080 0.000 1.179 369 F CB 0.531 39.377 39.000 -0.255 0.000 1.437 369 F HN 0.048 nan 8.300 nan 0.000 0.528 370 G N 0.906 109.710 108.800 0.006 0.000 2.940 370 G HA2 0.844 4.804 3.960 -0.000 0.000 0.164 370 G HA3 0.844 4.804 3.960 -0.000 0.000 0.164 370 G C -1.244 173.435 174.900 -0.369 0.000 1.326 370 G CA -0.332 44.702 45.100 -0.110 0.000 1.020 370 G HN 0.757 nan 8.290 nan 0.000 0.586 371 A N -1.463 121.356 122.820 -0.002 0.000 2.599 371 A HA 0.849 5.169 4.320 -0.000 0.000 0.290 371 A C -0.891 176.811 177.584 0.197 0.000 1.101 371 A CA -0.553 51.546 52.037 0.104 0.000 0.674 371 A CB 1.780 20.921 19.000 0.235 0.000 1.277 371 A HN 0.814 nan 8.150 nan 0.000 0.419 372 R N -0.140 120.477 120.500 0.194 0.000 2.698 372 R HA 0.595 4.935 4.340 -0.000 0.000 0.275 372 R C -0.324 176.069 176.300 0.156 0.000 1.001 372 R CA -0.107 56.099 56.100 0.177 0.000 0.896 372 R CB 2.095 32.508 30.300 0.189 0.000 1.218 372 R HN 1.301 nan 8.270 nan 0.000 0.462 373 G N 1.479 110.352 108.800 0.122 0.000 2.410 373 G HA2 0.557 4.517 3.960 -0.000 0.000 0.330 373 G HA3 0.557 4.517 3.960 -0.000 0.000 0.330 373 G C -0.777 174.202 174.900 0.132 0.000 1.142 373 G CA -0.422 44.744 45.100 0.110 0.000 0.902 373 G HN 0.507 nan 8.290 nan 0.000 0.491 374 V N -1.770 118.233 119.914 0.148 0.000 3.049 374 V HA 0.850 4.970 4.120 -0.000 0.000 0.309 374 V C 0.026 176.231 176.094 0.185 0.000 1.148 374 V CA -0.992 61.434 62.300 0.210 0.000 0.990 374 V CB 0.913 32.896 31.823 0.268 0.000 1.039 374 V HN 1.536 nan 8.190 nan 0.000 0.430 375 C N 0.082 119.528 119.300 0.244 0.000 3.323 375 C HA 0.751 5.211 4.460 -0.000 0.000 0.324 375 C C -0.493 174.669 174.990 0.287 0.000 1.428 375 C CA -0.507 58.628 59.018 0.196 0.000 1.368 375 C CB 1.226 29.035 27.740 0.114 0.000 1.731 375 C HN 0.938 nan 8.230 nan 0.000 0.455 376 D N 0.054 120.585 120.400 0.218 0.000 2.363 376 D HA 0.213 4.853 4.640 -0.000 0.000 0.240 376 D C -0.268 176.279 176.300 0.412 0.000 1.236 376 D CA 0.443 54.598 54.000 0.257 0.000 0.927 376 D CB 0.136 41.027 40.800 0.151 0.000 1.150 376 D HN 0.781 nan 8.370 nan 0.000 0.458 377 H N 0.467 119.694 119.070 0.261 0.000 2.552 377 H HA 0.333 4.889 4.556 -0.000 0.000 0.311 377 H C -0.866 174.536 175.328 0.124 0.000 1.071 377 H CA -0.991 55.234 56.048 0.296 0.000 1.307 377 H CB 0.657 30.463 29.762 0.074 0.000 1.416 377 H HN 0.035 nan 8.280 nan 0.000 0.464 378 L N 7.150 128.467 121.223 0.157 0.000 2.264 378 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 378 L C -0.865 175.914 176.870 -0.151 0.000 1.044 378 L CA -0.128 54.703 54.840 -0.016 0.000 0.807 378 L CB 0.765 42.840 42.059 0.027 0.000 1.192 378 L HN 0.594 nan 8.230 nan 0.000 0.425 379 I N 5.834 126.296 120.570 -0.180 0.000 2.466 379 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 379 I C -0.687 175.439 176.117 0.015 0.000 1.026 379 I CA -0.419 60.821 61.300 -0.100 0.000 1.078 379 I CB 1.610 39.504 38.000 -0.177 0.000 1.249 379 I HN 0.471 nan 8.210 nan 0.000 0.429 380 L N 0.000 121.276 121.223 0.089 0.000 2.949 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 380 L CA 0.000 54.891 54.840 0.084 0.000 0.813 380 L CB 0.000 42.117 42.059 0.096 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502