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 2vtv_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTcGTNSGFV cKGTQTQYAG GFAPGVGYGG FGGGSCTATK TPVIFIHGNG DATA SEQUENCE DNAISFDMPP GNVSGYGTPA RSVYAELKAR GYNDCEIFGV TYLSSSEQGS DATA SEQUENCE AQYNYHSSTK YAIIKTFIDK VKAYTGKSQV DIVAHSMGVS MSLATLQYYN DATA SEQUENCE NWTSVRKFIN LAGGIRGLYS CYYTGYANAA APTCGSQNYY NSYTFGFFPE DATA SEQUENCE GWYYGVWVSN PWTGSGSTNS MRDMPAKRTA VSFYTLSAGF KDQVGcATAS DATA SEQUENCE FWAGcDSAAK FASTTSNVKA QINVGAGSNA TQADYDWADG MPXXAGGGDT DATA SEQUENCE TNGVGHFRTK TNTGAIIQRM LLTTcTGLDc AAEYTTGPKA AY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.559 176.870 -0.518 0.000 1.165 1 L CA 0.000 54.417 54.840 -0.706 0.000 0.813 1 L CB 0.000 41.054 42.059 -1.675 0.000 0.961 2 T N 2.205 116.561 114.554 -0.330 0.000 3.011 2 T HA 0.115 4.465 4.350 0.000 0.000 0.303 2 T C 0.420 175.010 174.700 -0.183 0.000 0.997 2 T CA -0.281 61.698 62.100 -0.203 0.000 1.007 2 T CB 1.719 70.522 68.868 -0.108 0.000 1.017 2 T HN 0.780 nan 8.240 nan 0.000 0.443 3 c N 3.271 121.772 118.600 -0.164 0.000 2.398 3 c HA 0.225 4.795 4.570 0.000 0.000 0.276 3 c C 2.001 176.037 174.090 -0.089 0.000 1.222 3 c CA 1.999 58.253 56.329 -0.126 0.000 1.746 3 c CB -1.633 40.813 42.510 -0.106 0.000 2.039 3 c HN 1.311 nan 8.230 nan 0.000 0.470 4 G N -0.323 108.431 108.800 -0.076 0.000 2.569 4 G HA2 -0.230 3.730 3.960 0.000 0.000 0.259 4 G HA3 -0.230 3.730 3.960 0.000 0.000 0.259 4 G C 0.136 175.005 174.900 -0.051 0.000 1.263 4 G CA 0.731 45.797 45.100 -0.056 0.000 0.928 4 G HN 1.533 nan 8.290 nan 0.000 0.572 5 T N -0.858 113.670 114.554 -0.043 0.000 2.906 5 T HA 0.441 4.791 4.350 0.000 0.000 0.320 5 T C 0.332 175.007 174.700 -0.042 0.000 1.088 5 T CA 0.859 62.936 62.100 -0.040 0.000 1.120 5 T CB 0.973 69.822 68.868 -0.032 0.000 1.000 5 T HN 1.946 nan 8.240 nan 0.000 0.550 6 N N -0.703 117.970 118.700 -0.044 0.000 2.405 6 N HA 0.448 5.188 4.740 0.000 0.000 0.285 6 N C 0.516 176.004 175.510 -0.037 0.000 1.262 6 N CA -0.516 52.507 53.050 -0.045 0.000 0.773 6 N CB 1.654 40.105 38.487 -0.059 0.000 1.490 6 N HN 0.542 nan 8.380 nan 0.000 0.486 7 S N -1.194 114.491 115.700 -0.025 0.000 2.593 7 S HA 0.329 4.799 4.470 0.000 0.000 0.217 7 S C 1.394 176.003 174.600 0.015 0.000 0.966 7 S CA 0.431 58.634 58.200 0.005 0.000 0.914 7 S CB -0.841 62.376 63.200 0.028 0.000 0.776 7 S HN 1.439 nan 8.310 nan 0.000 0.523 8 G N 0.480 109.235 108.800 -0.074 0.000 2.279 8 G HA2 -0.254 3.706 3.960 0.000 0.000 0.223 8 G HA3 -0.254 3.706 3.960 0.000 0.000 0.223 8 G C 0.446 175.048 174.900 -0.497 0.000 1.015 8 G CA 0.341 45.296 45.100 -0.242 0.000 0.621 8 G HN 0.569 nan 8.290 nan 0.000 0.506 9 F N 0.184 119.993 119.950 -0.236 0.000 2.640 9 F HA 0.526 5.054 4.527 0.000 0.000 0.285 9 F C 1.095 176.693 175.800 -0.338 0.000 1.031 9 F CA 0.678 58.420 58.000 -0.429 0.000 1.240 9 F CB 0.917 39.410 39.000 -0.844 0.000 1.011 9 F HN 0.526 nan 8.300 nan 0.000 0.656 10 V N -2.411 117.484 119.914 -0.032 0.000 2.914 10 V HA 0.568 4.688 4.120 0.000 0.000 0.314 10 V C -0.491 175.600 176.094 -0.005 0.000 1.084 10 V CA -1.636 60.669 62.300 0.009 0.000 0.963 10 V CB 1.243 33.078 31.823 0.021 0.000 1.025 10 V HN 0.024 nan 8.190 nan 0.000 0.432 11 c N 3.080 121.683 118.600 0.004 0.000 2.536 11 c HA 0.492 5.062 4.570 0.000 0.000 0.396 11 c C 1.260 175.334 174.090 -0.027 0.000 1.279 11 c CA -0.252 56.063 56.329 -0.023 0.000 2.148 11 c CB 0.198 42.688 42.510 -0.034 0.000 2.584 11 c HN 1.038 nan 8.230 nan 0.000 0.579 12 K N 1.318 121.697 120.400 -0.035 0.000 2.469 12 K HA 0.188 4.508 4.320 0.000 0.000 0.204 12 K C 0.993 177.571 176.600 -0.037 0.000 1.047 12 K CA -0.141 56.125 56.287 -0.034 0.000 1.072 12 K CB 0.819 33.302 32.500 -0.029 0.000 0.863 12 K HN 0.886 nan 8.250 nan 0.000 0.530 13 G N 0.791 109.565 108.800 -0.044 0.000 2.525 13 G HA2 -0.002 3.958 3.960 0.000 0.000 0.276 13 G HA3 -0.002 3.958 3.960 0.000 0.000 0.276 13 G C -0.151 174.722 174.900 -0.045 0.000 1.388 13 G CA -0.345 44.727 45.100 -0.047 0.000 1.050 13 G HN 0.021 nan 8.290 nan 0.000 0.520 14 T N 1.112 115.638 114.554 -0.046 0.000 2.831 14 T HA 0.051 4.401 4.350 0.000 0.000 0.291 14 T C 1.301 175.972 174.700 -0.048 0.000 0.981 14 T CA 0.183 62.259 62.100 -0.041 0.000 1.174 14 T CB 0.955 69.800 68.868 -0.038 0.000 0.929 14 T HN 0.407 nan 8.240 nan 0.000 0.532 15 Q N 1.770 121.547 119.800 -0.039 0.000 2.389 15 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 15 Q C 0.551 176.507 176.000 -0.073 0.000 0.944 15 Q CA 0.772 56.550 55.803 -0.041 0.000 0.908 15 Q CB 0.429 29.154 28.738 -0.022 0.000 1.002 15 Q HN 0.554 nan 8.270 nan 0.000 0.493 16 T N 1.452 115.953 114.554 -0.087 0.000 2.809 16 T HA 0.355 4.705 4.350 0.000 0.000 0.296 16 T C 0.197 174.802 174.700 -0.159 0.000 1.015 16 T CA -0.311 61.683 62.100 -0.178 0.000 0.954 16 T CB 1.038 69.863 68.868 -0.071 0.000 0.950 16 T HN 0.026 nan 8.240 nan 0.000 0.450 17 Q N 1.982 121.631 119.800 -0.251 0.000 2.106 17 Q HA 0.183 4.523 4.340 0.000 0.000 0.273 17 Q C -0.819 175.189 176.000 0.013 0.000 0.853 17 Q CA -0.375 55.377 55.803 -0.084 0.000 1.118 17 Q CB 0.651 29.361 28.738 -0.048 0.000 1.240 17 Q HN 0.633 nan 8.270 nan 0.000 0.445 18 Y N 0.749 121.168 120.300 0.199 0.000 2.480 18 Y HA 0.373 4.923 4.550 -0.000 0.000 0.338 18 Y C 0.704 176.707 175.900 0.171 0.000 1.220 18 Y CA -0.231 58.015 58.100 0.243 0.000 1.430 18 Y CB 0.531 39.123 38.460 0.219 0.000 1.311 18 Y HN 0.150 nan 8.280 nan 0.000 0.575 19 A N 0.131 123.165 122.820 0.355 0.000 2.567 19 A HA 0.648 4.968 4.320 0.000 0.000 0.289 19 A C 0.635 178.367 177.584 0.246 0.000 1.177 19 A CA -0.569 51.611 52.037 0.238 0.000 0.694 19 A CB 0.554 19.663 19.000 0.182 0.000 1.292 19 A HN 1.434 nan 8.150 nan 0.000 0.425 20 G N -1.299 107.636 108.800 0.225 0.000 2.258 20 G HA2 0.193 4.153 3.960 0.000 0.000 0.274 20 G HA3 0.193 4.153 3.960 0.000 0.000 0.274 20 G C 1.769 176.885 174.900 0.360 0.000 1.021 20 G CA 1.574 46.843 45.100 0.282 0.000 0.798 20 G HN 2.844 nan 8.290 nan 0.000 0.507 21 G N -1.785 107.166 108.800 0.252 0.000 2.159 21 G HA2 -0.122 3.838 3.960 0.000 0.000 0.256 21 G HA3 -0.122 3.838 3.960 0.000 0.000 0.256 21 G C 0.385 175.395 174.900 0.183 0.000 0.977 21 G CA 0.491 45.725 45.100 0.222 0.000 0.652 21 G HN 1.858 nan 8.290 nan 0.000 0.531 22 F N 1.741 121.594 119.950 -0.162 0.000 2.502 22 F HA 0.555 5.082 4.527 0.000 0.000 0.371 22 F C 0.449 176.048 175.800 -0.335 0.000 1.083 22 F CA -0.727 56.950 58.000 -0.538 0.000 1.174 22 F CB 0.698 39.204 39.000 -0.823 0.000 1.096 22 F HN 0.565 nan 8.300 nan 0.000 0.545 23 A N 8.908 131.202 122.820 -0.876 0.000 2.943 23 A HA 0.404 4.724 4.320 0.000 0.000 0.327 23 A C -1.852 175.228 177.584 -0.841 0.000 1.141 23 A CA -0.834 50.759 52.037 -0.740 0.000 0.773 23 A CB -0.113 18.701 19.000 -0.310 0.000 1.143 23 A HN 0.597 nan 8.150 nan 0.000 0.463 24 P HA -0.010 nan 4.420 nan 0.000 0.219 24 P C 1.207 178.277 177.300 -0.383 0.000 1.150 24 P CA 1.566 64.189 63.100 -0.795 0.000 0.814 24 P CB 0.114 31.379 31.700 -0.726 0.000 0.787 25 G N -0.040 108.568 108.800 -0.319 0.000 2.168 25 G HA2 -0.178 3.782 3.960 0.000 0.000 0.257 25 G HA3 -0.178 3.782 3.960 0.000 0.000 0.257 25 G C 0.185 175.012 174.900 -0.122 0.000 0.997 25 G CA 0.367 45.361 45.100 -0.176 0.000 0.708 25 G HN 0.671 nan 8.290 nan 0.000 0.520 26 V N -3.852 116.007 119.914 -0.091 0.000 3.040 26 V HA 1.038 5.158 4.120 0.000 0.000 0.312 26 V C 0.919 176.975 176.094 -0.063 0.000 1.115 26 V CA -0.036 62.218 62.300 -0.075 0.000 0.998 26 V CB 1.482 33.292 31.823 -0.021 0.000 1.042 26 V HN 2.251 nan 8.190 nan 0.000 0.433 27 G N 1.186 109.870 108.800 -0.193 0.000 2.660 27 G HA2 -0.158 3.802 3.960 0.000 0.000 0.247 27 G HA3 -0.158 3.802 3.960 0.000 0.000 0.247 27 G C -0.951 173.715 174.900 -0.389 0.000 1.328 27 G CA 0.263 45.238 45.100 -0.208 0.000 0.884 27 G HN 1.500 nan 8.290 nan 0.000 0.531 28 Y N 1.665 121.989 120.300 0.039 0.000 2.734 28 Y HA 0.532 5.082 4.550 -0.000 0.000 0.278 28 Y C 1.335 177.239 175.900 0.007 0.000 1.108 28 Y CA 0.844 58.952 58.100 0.014 0.000 1.211 28 Y CB 0.643 39.092 38.460 -0.018 0.000 1.182 28 Y HN 1.917 nan 8.280 nan 0.000 0.547 29 G N -1.077 107.796 108.800 0.122 0.000 2.381 29 G HA2 0.415 4.375 3.960 0.000 0.000 0.672 29 G HA3 0.415 4.375 3.960 0.000 0.000 0.672 29 G C -0.403 174.500 174.900 0.005 0.000 1.324 29 G CA -0.288 44.835 45.100 0.038 0.000 0.975 29 G HN 0.798 nan 8.290 nan 0.000 0.593 30 G N -1.660 107.015 108.800 -0.209 0.000 2.345 30 G HA2 0.751 4.711 3.960 0.000 0.000 0.285 30 G HA3 0.751 4.711 3.960 0.000 0.000 0.285 30 G C -0.907 173.788 174.900 -0.341 0.000 1.297 30 G CA 0.356 45.369 45.100 -0.146 0.000 0.875 30 G HN 2.334 nan 8.290 nan 0.000 0.506 31 F N -1.662 118.254 119.950 -0.057 0.000 2.685 31 F HA 0.935 5.462 4.527 -0.000 0.000 0.315 31 F C 0.188 176.262 175.800 0.458 0.000 1.126 31 F CA -0.450 57.566 58.000 0.026 0.000 0.950 31 F CB 1.730 40.700 39.000 -0.051 0.000 1.360 31 F HN 2.144 nan 8.300 nan 0.000 0.469 32 G N -0.367 108.695 108.800 0.436 0.000 2.316 32 G HA2 0.620 4.580 3.960 0.000 0.000 0.468 32 G HA3 0.620 4.580 3.960 0.000 0.000 0.468 32 G C -0.653 174.271 174.900 0.040 0.000 1.523 32 G CA 0.083 45.162 45.100 -0.034 0.000 0.972 32 G HN 2.805 nan 8.290 nan 0.000 0.667 33 G N -1.239 107.406 108.800 -0.258 0.000 2.675 33 G HA2 0.623 4.583 3.960 0.000 0.000 0.686 33 G HA3 0.623 4.583 3.960 0.000 0.000 0.686 33 G C 0.605 175.612 174.900 0.180 0.000 1.215 33 G CA 0.896 46.040 45.100 0.074 0.000 0.777 33 G HN 2.855 nan 8.290 nan 0.000 0.638 34 G N -1.202 107.766 108.800 0.279 0.000 2.489 34 G HA2 0.703 4.663 3.960 0.000 0.000 0.305 34 G HA3 0.703 4.663 3.960 0.000 0.000 0.305 34 G C -0.237 174.783 174.900 0.200 0.000 1.311 34 G CA 0.505 45.726 45.100 0.202 0.000 0.813 34 G HN 1.679 nan 8.290 nan 0.000 0.480 35 S N 0.391 116.172 115.700 0.135 0.000 3.869 35 S HA 0.499 4.969 4.470 0.000 0.000 0.241 35 S C 0.079 174.726 174.600 0.077 0.000 1.363 35 S CA -0.091 58.170 58.200 0.101 0.000 0.894 35 S CB -1.381 61.866 63.200 0.078 0.000 1.519 35 S HN 1.123 nan 8.310 nan 0.000 0.470 36 C N -0.282 119.064 119.300 0.076 0.000 3.293 36 C HA 0.804 5.264 4.460 0.000 0.000 0.362 36 C C -0.383 174.623 174.990 0.026 0.000 1.539 36 C CA -0.994 58.054 59.018 0.051 0.000 1.201 36 C CB 1.160 28.938 27.740 0.062 0.000 1.770 36 C HN 0.376 nan 8.230 nan 0.000 0.440 37 T N 1.024 115.587 114.554 0.014 0.000 2.848 37 T HA 0.709 5.059 4.350 0.000 0.000 0.285 37 T C -0.082 174.624 174.700 0.010 0.000 0.995 37 T CA 0.117 62.211 62.100 -0.010 0.000 0.970 37 T CB 1.474 70.331 68.868 -0.019 0.000 0.976 37 T HN 1.251 nan 8.240 nan 0.000 0.441 38 A N 2.284 125.114 122.820 0.017 0.000 2.451 38 A HA 0.481 4.801 4.320 0.000 0.000 0.266 38 A C 1.400 178.991 177.584 0.011 0.000 1.119 38 A CA -0.006 52.059 52.037 0.046 0.000 0.786 38 A CB -0.123 18.931 19.000 0.090 0.000 1.061 38 A HN 0.979 nan 8.150 nan 0.000 0.503 39 T N 0.420 114.972 114.554 -0.003 0.000 3.026 39 T HA 0.193 4.543 4.350 0.000 0.000 0.245 39 T C 0.744 175.427 174.700 -0.029 0.000 1.004 39 T CA 0.284 62.371 62.100 -0.022 0.000 1.069 39 T CB -0.163 68.682 68.868 -0.037 0.000 1.005 39 T HN 0.563 nan 8.240 nan 0.000 0.472 40 K N 2.072 122.440 120.400 -0.053 0.000 2.168 40 K HA 0.400 4.720 4.320 0.000 0.000 0.258 40 K C -0.285 176.341 176.600 0.043 0.000 1.010 40 K CA -0.300 55.949 56.287 -0.064 0.000 0.929 40 K CB 0.392 32.737 32.500 -0.258 0.000 0.998 40 K HN 0.057 nan 8.250 nan 0.000 0.479 41 T N 4.691 119.289 114.554 0.073 0.000 2.831 41 T HA 0.044 4.394 4.350 0.000 0.000 0.291 41 T C -2.175 172.651 174.700 0.210 0.000 0.981 41 T CA -0.913 61.258 62.100 0.119 0.000 1.174 41 T CB 0.017 68.954 68.868 0.115 0.000 0.929 41 T HN 0.363 nan 8.240 nan 0.000 0.532 42 P HA 0.185 nan 4.420 nan 0.000 0.271 42 P C -0.540 176.921 177.300 0.269 0.000 1.216 42 P CA -0.326 62.957 63.100 0.305 0.000 0.776 42 P CB 0.541 32.399 31.700 0.263 0.000 0.881 43 V N 5.102 125.199 119.914 0.306 0.000 2.481 43 V HA 0.307 4.427 4.120 0.000 0.000 0.286 43 V C 0.681 176.903 176.094 0.213 0.000 1.042 43 V CA -0.400 62.019 62.300 0.197 0.000 0.928 43 V CB 0.914 32.800 31.823 0.106 0.000 0.986 43 V HN 0.379 nan 8.190 nan 0.000 0.462 44 I N 5.124 125.770 120.570 0.126 0.000 2.389 44 I HA 0.341 4.511 4.170 0.000 0.000 0.288 44 I C -0.757 175.365 176.117 0.008 0.000 0.999 44 I CA -0.461 60.908 61.300 0.116 0.000 1.129 44 I CB 1.584 39.672 38.000 0.147 0.000 1.288 44 I HN 0.514 nan 8.210 nan 0.000 0.444 45 F N 8.433 128.195 119.950 -0.314 0.000 2.420 45 F HA 0.480 5.007 4.527 0.000 0.000 0.352 45 F C -0.522 175.183 175.800 -0.158 0.000 1.108 45 F CA -0.714 57.035 58.000 -0.419 0.000 1.162 45 F CB 0.563 38.985 39.000 -0.963 0.000 1.118 45 F HN 0.148 nan 8.300 nan 0.000 0.510 46 I N 7.299 127.475 120.570 -0.657 0.000 2.411 46 I HA 0.138 4.308 4.170 0.000 0.000 0.284 46 I C -0.104 175.533 176.117 -0.799 0.000 1.012 46 I CA -0.547 60.374 61.300 -0.633 0.000 1.119 46 I CB 0.691 38.516 38.000 -0.292 0.000 1.261 46 I HN 0.697 nan 8.210 nan 0.000 0.448 47 H N 4.258 122.860 119.070 -0.781 0.000 2.581 47 H HA 0.689 5.245 4.556 -0.000 0.000 0.369 47 H C 0.516 175.899 175.328 0.091 0.000 1.351 47 H CA -0.430 55.371 56.048 -0.411 0.000 1.434 47 H CB 0.446 30.088 29.762 -0.199 0.000 1.558 47 H HN 0.573 nan 8.280 nan 0.000 0.608 48 G N -0.430 108.639 108.800 0.447 0.000 2.568 48 G HA2 0.144 4.104 3.960 0.000 0.000 0.293 48 G HA3 0.144 4.104 3.960 0.000 0.000 0.293 48 G C -0.355 174.759 174.900 0.356 0.000 1.347 48 G CA -0.997 44.273 45.100 0.283 0.000 1.039 48 G HN 0.809 nan 8.290 nan 0.000 0.523 49 N N -0.628 118.226 118.700 0.255 0.000 2.479 49 N HA 0.333 5.073 4.740 0.000 0.000 0.257 49 N C 1.380 177.059 175.510 0.283 0.000 1.232 49 N CA 1.186 54.382 53.050 0.243 0.000 0.920 49 N CB 0.787 39.411 38.487 0.228 0.000 1.105 49 N HN 1.222 nan 8.380 nan 0.000 0.444 50 G N 1.103 110.019 108.800 0.193 0.000 2.180 50 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 50 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 50 G C 0.022 175.005 174.900 0.138 0.000 0.989 50 G CA 0.713 45.907 45.100 0.156 0.000 0.692 50 G HN 0.743 nan 8.290 nan 0.000 0.526 51 D N -0.258 120.208 120.400 0.111 0.000 2.727 51 D HA 0.652 5.292 4.640 0.000 0.000 0.264 51 D C 0.255 176.257 176.300 -0.497 0.000 1.101 51 D CA 0.010 54.038 54.000 0.045 0.000 1.122 51 D CB 1.434 42.466 40.800 0.386 0.000 1.390 51 D HN 0.513 nan 8.370 nan 0.000 0.606 52 N N -2.024 116.383 118.700 -0.488 0.000 2.825 52 N HA 0.531 5.271 4.740 0.000 0.000 0.253 52 N C -0.138 175.309 175.510 -0.106 0.000 1.426 52 N CA -0.436 52.197 53.050 -0.695 0.000 0.851 52 N CB 1.065 39.376 38.487 -0.294 0.000 1.470 52 N HN 0.178 nan 8.380 nan 0.000 0.517 53 A N 0.075 122.945 122.820 0.083 0.000 1.972 53 A HA -0.050 4.270 4.320 0.000 0.000 0.219 53 A C 1.647 179.569 177.584 0.564 0.000 1.169 53 A CA 1.134 53.449 52.037 0.464 0.000 0.635 53 A CB -0.931 18.276 19.000 0.346 0.000 0.810 53 A HN 0.653 nan 8.150 nan 0.000 0.446 54 I N 0.499 121.218 120.570 0.250 0.000 2.454 54 I HA -0.143 4.027 4.170 0.000 0.000 0.254 54 I C 2.074 178.212 176.117 0.036 0.000 1.156 54 I CA 1.306 62.645 61.300 0.066 0.000 1.433 54 I CB -1.723 36.267 38.000 -0.017 0.000 1.082 54 I HN 0.171 nan 8.210 nan 0.000 0.432 55 S N 0.952 116.752 115.700 0.167 0.000 2.528 55 S HA -0.140 4.330 4.470 0.000 0.000 0.244 55 S C 1.709 176.321 174.600 0.020 0.000 0.982 55 S CA 0.503 58.786 58.200 0.137 0.000 0.953 55 S CB -0.593 62.765 63.200 0.264 0.000 0.754 55 S HN 0.315 nan 8.310 nan 0.000 0.529 56 F N 2.249 122.012 119.950 -0.311 0.000 2.307 56 F HA -0.093 4.434 4.527 -0.000 0.000 0.301 56 F C 1.648 177.244 175.800 -0.340 0.000 1.076 56 F CA 0.861 58.516 58.000 -0.577 0.000 1.383 56 F CB -0.201 38.516 39.000 -0.471 0.000 1.055 56 F HN 0.143 nan 8.300 nan 0.000 0.526 57 D N -0.414 119.856 120.400 -0.216 0.000 2.388 57 D HA 0.029 4.669 4.640 0.000 0.000 0.221 57 D C 0.357 176.568 176.300 -0.150 0.000 1.133 57 D CA -0.121 53.757 54.000 -0.204 0.000 0.831 57 D CB -0.252 40.378 40.800 -0.283 0.000 0.962 57 D HN -0.050 nan 8.370 nan 0.000 0.502 58 M N 1.978 121.496 119.600 -0.136 0.000 2.260 58 M HA 0.160 4.640 4.480 0.000 0.000 0.348 58 M C -2.312 173.923 176.300 -0.108 0.000 1.342 58 M CA -1.632 53.608 55.300 -0.100 0.000 1.040 58 M CB 0.616 33.176 32.600 -0.065 0.000 1.810 58 M HN -0.106 nan 8.290 nan 0.000 0.453 59 P HA 0.247 nan 4.420 nan 0.000 0.276 59 P C -2.732 174.515 177.300 -0.088 0.000 1.235 59 P CA -1.075 61.972 63.100 -0.087 0.000 0.772 59 P CB -0.255 31.399 31.700 -0.077 0.000 0.871 60 P HA 0.229 nan 4.420 nan 0.000 0.272 60 P C 0.330 177.590 177.300 -0.066 0.000 1.240 60 P CA 0.133 63.191 63.100 -0.069 0.000 0.791 60 P CB 0.411 32.077 31.700 -0.057 0.000 0.978 61 G N 0.104 108.868 108.800 -0.060 0.000 2.432 61 G HA2 0.352 4.312 3.960 0.000 0.000 0.331 61 G HA3 0.352 4.312 3.960 0.000 0.000 0.331 61 G C -0.643 174.234 174.900 -0.039 0.000 1.170 61 G CA -0.646 44.418 45.100 -0.060 0.000 0.943 61 G HN 0.457 nan 8.290 nan 0.000 0.483 62 N N -0.358 118.322 118.700 -0.033 0.000 2.458 62 N HA 0.204 4.945 4.740 0.000 0.000 0.258 62 N C -0.174 175.337 175.510 0.002 0.000 1.219 62 N CA 0.061 53.102 53.050 -0.015 0.000 0.902 62 N CB 0.987 39.467 38.487 -0.012 0.000 1.076 62 N HN 0.147 nan 8.380 nan 0.000 0.455 63 V N 2.855 122.783 119.914 0.022 0.000 2.328 63 V HA 0.219 4.339 4.120 0.000 0.000 0.278 63 V C -0.038 176.127 176.094 0.119 0.000 1.021 63 V CA -0.818 61.515 62.300 0.055 0.000 0.838 63 V CB 0.917 32.751 31.823 0.018 0.000 0.999 63 V HN 0.738 nan 8.190 nan 0.000 0.447 64 S N 3.945 119.704 115.700 0.100 0.000 2.575 64 S HA 0.356 4.826 4.470 0.000 0.000 0.295 64 S C 1.341 176.032 174.600 0.151 0.000 1.267 64 S CA 0.854 59.108 58.200 0.091 0.000 1.074 64 S CB 0.356 63.595 63.200 0.065 0.000 0.829 64 S HN 1.488 nan 8.310 nan 0.000 0.497 65 G N 2.348 111.181 108.800 0.054 0.000 2.213 65 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 65 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 65 G C 0.319 175.037 174.900 -0.304 0.000 0.991 65 G CA 0.317 45.357 45.100 -0.100 0.000 0.629 65 G HN 0.724 nan 8.290 nan 0.000 0.517 66 Y N -0.218 120.059 120.300 -0.039 0.000 2.476 66 Y HA 0.460 5.010 4.550 -0.000 0.000 0.274 66 Y C 1.651 177.502 175.900 -0.082 0.000 1.120 66 Y CA 0.861 58.922 58.100 -0.066 0.000 1.214 66 Y CB 1.212 39.620 38.460 -0.086 0.000 1.285 66 Y HN 1.261 nan 8.280 nan 0.000 0.520 67 G N 0.442 109.290 108.800 0.080 0.000 2.549 67 G HA2 -0.086 3.874 3.960 0.000 0.000 0.404 67 G HA3 -0.086 3.874 3.960 0.000 0.000 0.404 67 G C -0.809 174.088 174.900 -0.004 0.000 1.292 67 G CA -0.561 44.548 45.100 0.015 0.000 0.935 67 G HN -0.057 nan 8.290 nan 0.000 0.512 68 T N 2.962 117.501 114.554 -0.026 0.000 2.779 68 T HA 0.650 5.000 4.350 0.000 0.000 0.280 68 T C -2.352 172.318 174.700 -0.051 0.000 0.987 68 T CA -0.602 61.476 62.100 -0.037 0.000 0.966 68 T CB 1.798 70.645 68.868 -0.034 0.000 0.933 68 T HN 0.549 nan 8.240 nan 0.000 0.442 69 P HA 0.189 nan 4.420 nan 0.000 0.266 69 P C 0.432 177.704 177.300 -0.047 0.000 1.195 69 P CA -0.186 62.883 63.100 -0.051 0.000 0.768 69 P CB 0.463 32.148 31.700 -0.023 0.000 0.838 70 A N 4.370 127.162 122.820 -0.046 0.000 1.969 70 A HA -0.070 4.250 4.320 0.000 0.000 0.218 70 A C 0.834 178.386 177.584 -0.052 0.000 1.169 70 A CA 1.266 53.276 52.037 -0.045 0.000 0.635 70 A CB -0.170 18.806 19.000 -0.040 0.000 0.810 70 A HN 0.524 nan 8.150 nan 0.000 0.445 71 R N -0.290 120.173 120.500 -0.062 0.000 2.673 71 R HA 0.404 4.744 4.340 0.000 0.000 0.281 71 R C -0.265 175.972 176.300 -0.106 0.000 0.991 71 R CA 0.008 56.059 56.100 -0.081 0.000 0.896 71 R CB 1.815 32.060 30.300 -0.091 0.000 1.201 71 R HN 0.373 nan 8.270 nan 0.000 0.457 72 S N 0.309 115.937 115.700 -0.120 0.000 2.580 72 S HA -0.011 4.459 4.470 0.000 0.000 0.261 72 S C 1.467 175.911 174.600 -0.260 0.000 1.366 72 S CA -0.651 57.445 58.200 -0.172 0.000 0.996 72 S CB 0.623 63.733 63.200 -0.151 0.000 0.902 72 S HN 0.354 nan 8.310 nan 0.000 0.566 73 V N 1.236 120.904 119.914 -0.411 0.000 2.295 73 V HA -0.169 3.951 4.120 0.000 0.000 0.246 73 V C 2.043 177.740 176.094 -0.663 0.000 1.049 73 V CA 2.345 64.276 62.300 -0.613 0.000 1.024 73 V CB -1.596 29.637 31.823 -0.984 0.000 0.648 73 V HN 0.934 nan 8.190 nan 0.000 0.447 74 Y N 1.684 121.493 120.300 -0.818 0.000 2.097 74 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 74 Y C 2.401 178.141 175.900 -0.266 0.000 1.152 74 Y CA 1.905 59.719 58.100 -0.477 0.000 1.136 74 Y CB -0.663 37.595 38.460 -0.338 0.000 0.975 74 Y HN 0.135 nan 8.280 nan 0.000 0.498 75 A N -0.247 122.412 122.820 -0.268 0.000 1.972 75 A HA -0.186 4.134 4.320 0.000 0.000 0.219 75 A C 2.089 179.522 177.584 -0.252 0.000 1.169 75 A CA 1.781 53.654 52.037 -0.273 0.000 0.635 75 A CB -0.808 18.131 19.000 -0.103 0.000 0.810 75 A HN 0.599 nan 8.150 nan 0.000 0.446 76 E N 0.360 120.421 120.200 -0.232 0.000 2.047 76 E HA -0.125 4.225 4.350 0.000 0.000 0.191 76 E C 1.844 178.347 176.600 -0.160 0.000 0.987 76 E CA 1.265 57.562 56.400 -0.172 0.000 0.799 76 E CB -0.401 29.204 29.700 -0.158 0.000 0.752 76 E HN 0.587 nan 8.360 nan 0.000 0.449 77 L N 0.348 121.426 121.223 -0.241 0.000 2.012 77 L HA -0.226 4.114 4.340 0.000 0.000 0.210 77 L C 2.501 179.346 176.870 -0.042 0.000 1.073 77 L CA 1.365 56.093 54.840 -0.186 0.000 0.748 77 L CB -0.629 41.162 42.059 -0.446 0.000 0.891 77 L HN 0.102 nan 8.230 nan 0.000 0.431 78 K N 0.353 120.609 120.400 -0.240 0.000 2.032 78 K HA -0.156 4.164 4.320 0.000 0.000 0.209 78 K C 2.185 178.734 176.600 -0.085 0.000 1.048 78 K CA 1.641 57.813 56.287 -0.191 0.000 0.927 78 K CB -0.630 31.644 32.500 -0.377 0.000 0.712 78 K HN 0.308 nan 8.250 nan 0.000 0.441 79 A N 1.637 124.398 122.820 -0.097 0.000 1.978 79 A HA -0.151 4.169 4.320 0.000 0.000 0.220 79 A C 1.909 179.483 177.584 -0.017 0.000 1.170 79 A CA 1.233 53.238 52.037 -0.054 0.000 0.636 79 A CB -0.201 18.763 19.000 -0.061 0.000 0.810 79 A HN 0.137 nan 8.150 nan 0.000 0.448 80 R N -1.340 119.170 120.500 0.017 0.000 2.310 80 R HA 0.146 4.487 4.340 0.000 0.000 0.202 80 R C 1.222 177.545 176.300 0.039 0.000 0.933 80 R CA 0.816 56.946 56.100 0.050 0.000 1.054 80 R CB -0.286 30.076 30.300 0.103 0.000 0.985 80 R HN 0.825 nan 8.270 nan 0.000 0.489 81 G N -0.234 108.583 108.800 0.029 0.000 2.192 81 G HA2 -0.244 3.716 3.960 0.000 0.000 0.193 81 G HA3 -0.244 3.716 3.960 0.000 0.000 0.193 81 G C -0.232 174.630 174.900 -0.063 0.000 0.999 81 G CA -0.593 44.485 45.100 -0.037 0.000 0.659 81 G HN 0.263 nan 8.290 nan 0.000 0.503 82 Y N 2.208 122.480 120.300 -0.045 0.000 2.411 82 Y HA 0.398 4.948 4.550 0.000 0.000 0.333 82 Y C 1.124 176.997 175.900 -0.044 0.000 1.186 82 Y CA 0.543 58.625 58.100 -0.031 0.000 1.381 82 Y CB 0.660 39.103 38.460 -0.028 0.000 1.273 82 Y HN 0.547 nan 8.280 nan 0.000 0.546 83 N N -0.106 118.669 118.700 0.125 0.000 2.563 83 N HA 0.170 4.910 4.740 0.000 0.000 0.288 83 N C -0.259 175.309 175.510 0.096 0.000 1.246 83 N CA -0.668 52.431 53.050 0.082 0.000 0.946 83 N CB 0.586 39.105 38.487 0.054 0.000 1.213 83 N HN 0.424 nan 8.380 nan 0.000 0.578 84 D N -0.701 119.748 120.400 0.081 0.000 2.363 84 D HA 0.022 4.662 4.640 0.000 0.000 0.220 84 D C 0.338 176.584 176.300 -0.090 0.000 0.994 84 D CA 0.478 54.509 54.000 0.053 0.000 0.890 84 D CB -0.361 40.510 40.800 0.119 0.000 0.906 84 D HN 0.452 nan 8.370 nan 0.000 0.530 85 C N 0.506 119.830 119.300 0.041 0.000 2.613 85 C HA 0.130 4.590 4.460 0.000 0.000 0.273 85 C C 1.531 176.659 174.990 0.230 0.000 1.304 85 C CA -0.110 59.011 59.018 0.173 0.000 1.702 85 C CB -0.918 26.952 27.740 0.218 0.000 1.792 85 C HN 0.266 nan 8.230 nan 0.000 0.588 86 E N 0.037 120.298 120.200 0.101 0.000 2.676 86 E HA 0.330 4.681 4.350 0.000 0.000 0.222 86 E C -0.363 176.400 176.600 0.272 0.000 0.968 86 E CA 0.166 56.752 56.400 0.310 0.000 1.090 86 E CB 0.647 30.556 29.700 0.350 0.000 1.066 86 E HN 0.556 nan 8.360 nan 0.000 0.496 87 I N 0.590 121.100 120.570 -0.101 0.000 2.571 87 I HA 0.444 4.614 4.170 0.000 0.000 0.289 87 I C -1.033 174.885 176.117 -0.332 0.000 1.115 87 I CA -0.798 60.538 61.300 0.061 0.000 1.045 87 I CB 1.222 39.436 38.000 0.356 0.000 1.238 87 I HN -0.169 nan 8.210 nan 0.000 0.424 88 F N 2.564 122.487 119.950 -0.045 0.000 2.643 88 F HA 0.892 5.419 4.527 0.000 0.000 0.314 88 F C 0.390 175.725 175.800 -0.775 0.000 1.096 88 F CA -0.761 56.981 58.000 -0.428 0.000 0.953 88 F CB 2.587 41.466 39.000 -0.203 0.000 1.345 88 F HN 0.472 nan 8.300 nan 0.000 0.468 89 G N 0.294 108.605 108.800 -0.814 0.000 2.742 89 G HA2 0.553 4.513 3.960 0.000 0.000 0.296 89 G HA3 0.553 4.513 3.960 0.000 0.000 0.296 89 G C -2.561 172.040 174.900 -0.499 0.000 1.436 89 G CA -0.797 43.984 45.100 -0.531 0.000 0.928 89 G HN 0.675 nan 8.290 nan 0.000 0.520 90 V N 0.417 119.927 119.914 -0.673 0.000 2.735 90 V HA 0.786 4.906 4.120 0.000 0.000 0.310 90 V C -0.245 175.775 176.094 -0.124 0.000 1.061 90 V CA -0.500 61.401 62.300 -0.666 0.000 0.913 90 V CB 2.381 33.350 31.823 -1.423 0.000 1.005 90 V HN 0.841 nan 8.190 nan 0.000 0.428 91 T N 6.848 121.424 114.554 0.036 0.000 2.728 91 T HA 0.310 4.660 4.350 0.000 0.000 0.296 91 T C 0.062 174.930 174.700 0.281 0.000 0.940 91 T CA 0.221 62.437 62.100 0.193 0.000 1.013 91 T CB 0.349 69.252 68.868 0.059 0.000 0.912 91 T HN 0.791 nan 8.240 nan 0.000 0.484 92 Y N 2.118 122.626 120.300 0.347 0.000 2.467 92 Y HA 0.597 5.147 4.550 -0.000 0.000 0.250 92 Y C -0.155 175.876 175.900 0.217 0.000 1.155 92 Y CA -0.807 57.421 58.100 0.214 0.000 1.249 92 Y CB -0.092 38.356 38.460 -0.019 0.000 1.146 92 Y HN 0.321 nan 8.280 nan 0.000 0.524 93 L N 1.962 123.075 121.223 -0.185 0.000 2.329 93 L HA 0.467 4.807 4.340 0.000 0.000 0.279 93 L C 0.451 176.939 176.870 -0.636 0.000 1.014 93 L CA -1.226 53.412 54.840 -0.336 0.000 0.814 93 L CB 1.850 43.731 42.059 -0.296 0.000 1.257 93 L HN 0.259 nan 8.230 nan 0.000 0.424 94 S N 0.638 115.694 115.700 -1.074 0.000 2.596 94 S HA 0.002 4.472 4.470 0.000 0.000 0.260 94 S C 1.322 175.656 174.600 -0.443 0.000 1.336 94 S CA 0.106 57.655 58.200 -1.086 0.000 0.993 94 S CB 1.374 64.058 63.200 -0.861 0.000 0.923 94 S HN 0.703 nan 8.310 nan 0.000 0.567 95 S N 1.306 116.844 115.700 -0.270 0.000 2.365 95 S HA -0.198 4.272 4.470 0.000 0.000 0.225 95 S C 2.147 176.666 174.600 -0.136 0.000 1.039 95 S CA 2.209 60.319 58.200 -0.151 0.000 1.033 95 S CB -1.373 61.777 63.200 -0.084 0.000 0.887 95 S HN 1.066 nan 8.310 nan 0.000 0.447 96 S N 0.624 116.240 115.700 -0.139 0.000 2.383 96 S HA -0.026 4.444 4.470 0.000 0.000 0.227 96 S C 1.707 176.247 174.600 -0.101 0.000 1.026 96 S CA 1.125 59.264 58.200 -0.102 0.000 0.981 96 S CB -0.696 62.448 63.200 -0.092 0.000 0.818 96 S HN 0.714 nan 8.310 nan 0.000 0.472 97 E N 1.412 121.519 120.200 -0.155 0.000 2.106 97 E HA -0.150 4.200 4.350 0.000 0.000 0.192 97 E C 2.390 178.942 176.600 -0.080 0.000 0.984 97 E CA 1.288 57.614 56.400 -0.123 0.000 0.806 97 E CB -0.243 29.343 29.700 -0.190 0.000 0.750 97 E HN 0.691 nan 8.360 nan 0.000 0.458 98 Q N -0.314 119.417 119.800 -0.116 0.000 2.226 98 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 98 Q C 2.120 178.108 176.000 -0.020 0.000 0.975 98 Q CA 1.200 56.958 55.803 -0.074 0.000 0.866 98 Q CB -0.046 28.623 28.738 -0.115 0.000 0.915 98 Q HN 0.298 nan 8.270 nan 0.000 0.440 99 G N 0.254 109.040 108.800 -0.024 0.000 2.777 99 G HA2 -0.069 3.891 3.960 0.000 0.000 0.211 99 G HA3 -0.069 3.891 3.960 0.000 0.000 0.211 99 G C 0.577 175.502 174.900 0.043 0.000 1.149 99 G CA 0.421 45.522 45.100 0.001 0.000 0.785 99 G HN 0.303 nan 8.290 nan 0.000 0.536 100 S N -0.413 115.329 115.700 0.069 0.000 2.139 100 S HA 0.638 5.108 4.470 0.000 0.000 0.183 100 S C 1.300 176.021 174.600 0.201 0.000 1.473 100 S CA 0.306 58.602 58.200 0.159 0.000 1.263 100 S CB 1.049 64.359 63.200 0.183 0.000 1.170 100 S HN 0.310 nan 8.310 nan 0.000 0.430 101 A N 2.551 125.480 122.820 0.181 0.000 1.948 101 A HA -0.207 4.113 4.320 0.000 0.000 0.220 101 A C 2.377 180.115 177.584 0.257 0.000 1.177 101 A CA 1.815 53.986 52.037 0.224 0.000 0.636 101 A CB -0.605 18.568 19.000 0.289 0.000 0.815 101 A HN 0.831 nan 8.150 nan 0.000 0.449 102 Q N -1.462 118.496 119.800 0.264 0.000 2.437 102 Q HA -0.159 4.181 4.340 0.000 0.000 0.210 102 Q C 0.828 176.749 176.000 -0.131 0.000 0.972 102 Q CA 1.523 57.415 55.803 0.149 0.000 0.903 102 Q CB -0.562 28.250 28.738 0.125 0.000 0.967 102 Q HN 0.743 nan 8.270 nan 0.000 0.486 103 Y N 0.895 121.262 120.300 0.111 0.000 2.457 103 Y HA 0.259 4.809 4.550 -0.000 0.000 0.263 103 Y C 0.209 176.128 175.900 0.032 0.000 1.164 103 Y CA -0.578 57.574 58.100 0.085 0.000 1.274 103 Y CB 0.456 38.946 38.460 0.049 0.000 1.097 103 Y HN 0.088 nan 8.280 nan 0.000 0.523 104 N N 1.162 119.912 118.700 0.083 0.000 2.434 104 N HA 0.192 4.932 4.740 0.000 0.000 0.272 104 N C -0.771 174.645 175.510 -0.156 0.000 1.040 104 N CA -0.116 52.872 53.050 -0.102 0.000 0.956 104 N CB 0.927 39.379 38.487 -0.059 0.000 1.108 104 N HN 0.239 nan 8.380 nan 0.000 0.481 105 Y N -1.462 118.658 120.300 -0.300 0.000 2.805 105 Y HA 0.533 5.083 4.550 0.000 0.000 0.323 105 Y C -0.760 174.716 175.900 -0.707 0.000 1.279 105 Y CA -1.340 56.432 58.100 -0.547 0.000 1.103 105 Y CB 0.524 38.761 38.460 -0.371 0.000 1.324 105 Y HN 0.320 nan 8.280 nan 0.000 0.498 106 H N 0.913 119.678 119.070 -0.508 0.000 2.604 106 H HA 0.660 5.216 4.556 -0.000 0.000 0.306 106 H C -0.405 174.607 175.328 -0.525 0.000 1.075 106 H CA 0.169 55.788 56.048 -0.715 0.000 1.357 106 H CB 1.214 30.030 29.762 -1.575 0.000 1.426 106 H HN 0.829 nan 8.280 nan 0.000 0.470 107 S N 0.592 115.869 115.700 -0.706 0.000 2.615 107 S HA 0.185 4.655 4.470 0.000 0.000 0.269 107 S C 1.016 174.700 174.600 -1.527 0.000 1.161 107 S CA -0.315 57.414 58.200 -0.784 0.000 0.817 107 S CB 0.939 63.933 63.200 -0.343 0.000 1.131 107 S HN 0.553 nan 8.310 nan 0.000 0.467 108 S N 0.472 115.535 115.700 -1.061 0.000 2.419 108 S HA -0.158 4.312 4.470 0.000 0.000 0.235 108 S C 2.016 176.306 174.600 -0.518 0.000 1.019 108 S CA 1.968 59.607 58.200 -0.935 0.000 0.982 108 S CB -1.707 61.191 63.200 -0.503 0.000 0.789 108 S HN 1.405 nan 8.310 nan 0.000 0.490 109 T N 0.255 114.574 114.554 -0.392 0.000 2.759 109 T HA -0.046 4.304 4.350 0.000 0.000 0.269 109 T C 1.734 176.324 174.700 -0.183 0.000 1.042 109 T CA 1.046 63.021 62.100 -0.208 0.000 1.140 109 T CB -0.344 68.430 68.868 -0.157 0.000 0.864 109 T HN 0.282 nan 8.240 nan 0.000 0.455 110 K N 0.436 120.644 120.400 -0.320 0.000 2.137 110 K HA 0.107 4.427 4.320 0.000 0.000 0.202 110 K C 2.099 178.635 176.600 -0.106 0.000 1.052 110 K CA 0.789 56.955 56.287 -0.201 0.000 0.961 110 K CB -0.709 31.632 32.500 -0.265 0.000 0.741 110 K HN 0.488 nan 8.250 nan 0.000 0.452 111 Y N 1.317 121.515 120.300 -0.170 0.000 2.207 111 Y HA -0.083 4.467 4.550 0.000 0.000 0.287 111 Y C 2.438 178.412 175.900 0.123 0.000 1.156 111 Y CA 0.459 58.515 58.100 -0.073 0.000 1.182 111 Y CB -1.388 36.927 38.460 -0.242 0.000 0.979 111 Y HN 0.021 nan 8.280 nan 0.000 0.521 112 A N 0.268 123.220 122.820 0.221 0.000 1.930 112 A HA -0.114 4.206 4.320 0.000 0.000 0.217 112 A C 2.331 179.962 177.584 0.079 0.000 1.175 112 A CA 1.481 53.640 52.037 0.203 0.000 0.627 112 A CB -1.067 18.022 19.000 0.147 0.000 0.815 112 A HN 0.438 nan 8.150 nan 0.000 0.443 113 I N -0.337 120.267 120.570 0.057 0.000 2.142 113 I HA -0.276 3.894 4.170 0.000 0.000 0.240 113 I C 2.312 178.473 176.117 0.073 0.000 1.078 113 I CA 1.509 62.838 61.300 0.050 0.000 1.343 113 I CB -0.354 37.684 38.000 0.064 0.000 1.046 113 I HN 0.295 nan 8.210 nan 0.000 0.405 114 I N 0.554 121.156 120.570 0.054 0.000 2.252 114 I HA -0.283 3.887 4.170 0.000 0.000 0.245 114 I C 2.604 178.768 176.117 0.079 0.000 1.102 114 I CA 1.166 62.496 61.300 0.050 0.000 1.385 114 I CB -0.345 37.638 38.000 -0.028 0.000 1.064 114 I HN 0.164 nan 8.210 nan 0.000 0.414 115 K N 1.228 121.653 120.400 0.042 0.000 2.032 115 K HA -0.166 4.154 4.320 0.000 0.000 0.209 115 K C 1.968 178.506 176.600 -0.103 0.000 1.048 115 K CA 2.260 58.490 56.287 -0.095 0.000 0.927 115 K CB -0.756 31.497 32.500 -0.411 0.000 0.712 115 K HN 0.165 nan 8.250 nan 0.000 0.441 116 T N 0.418 114.931 114.554 -0.070 0.000 2.746 116 T HA -0.102 4.248 4.350 0.000 0.000 0.267 116 T C 1.493 176.188 174.700 -0.008 0.000 1.039 116 T CA 1.395 63.460 62.100 -0.059 0.000 1.142 116 T CB -0.474 68.367 68.868 -0.045 0.000 0.866 116 T HN 0.257 nan 8.240 nan 0.000 0.444 117 F N 1.451 121.353 119.950 -0.080 0.000 2.134 117 F HA -0.023 4.504 4.527 0.000 0.000 0.299 117 F C 1.985 177.750 175.800 -0.059 0.000 1.097 117 F CA 0.831 58.802 58.000 -0.049 0.000 1.264 117 F CB -0.415 38.579 39.000 -0.009 0.000 1.001 117 F HN 0.083 nan 8.300 nan 0.000 0.479 118 I N 0.121 120.715 120.570 0.040 0.000 2.127 118 I HA -0.361 3.809 4.170 0.000 0.000 0.241 118 I C 2.075 178.103 176.117 -0.149 0.000 1.075 118 I CA 1.709 62.969 61.300 -0.068 0.000 1.334 118 I CB -0.620 37.364 38.000 -0.027 0.000 1.040 118 I HN 0.103 nan 8.210 nan 0.000 0.405 119 D N 0.892 121.216 120.400 -0.126 0.000 2.123 119 D HA -0.168 4.472 4.640 0.000 0.000 0.196 119 D C 2.180 178.393 176.300 -0.146 0.000 0.992 119 D CA 1.137 55.062 54.000 -0.125 0.000 0.833 119 D CB -0.273 40.457 40.800 -0.116 0.000 0.954 119 D HN 0.236 nan 8.370 nan 0.000 0.455 120 K N 0.633 120.920 120.400 -0.188 0.000 2.057 120 K HA -0.045 4.275 4.320 0.000 0.000 0.207 120 K C 2.314 178.828 176.600 -0.143 0.000 1.049 120 K CA 0.287 56.468 56.287 -0.176 0.000 0.931 120 K CB -0.651 31.677 32.500 -0.287 0.000 0.714 120 K HN 0.100 nan 8.250 nan 0.000 0.440 121 V N 2.127 121.799 119.914 -0.402 0.000 2.295 121 V HA -0.251 3.869 4.120 0.000 0.000 0.246 121 V C 2.314 178.178 176.094 -0.384 0.000 1.049 121 V CA 1.704 63.577 62.300 -0.712 0.000 1.024 121 V CB -0.376 30.849 31.823 -0.996 0.000 0.648 121 V HN 0.341 nan 8.190 nan 0.000 0.447 122 K N 0.238 120.495 120.400 -0.238 0.000 2.032 122 K HA -0.185 4.135 4.320 0.000 0.000 0.209 122 K C 2.303 178.852 176.600 -0.085 0.000 1.048 122 K CA 1.635 57.843 56.287 -0.132 0.000 0.927 122 K CB -0.454 31.990 32.500 -0.094 0.000 0.712 122 K HN 0.488 nan 8.250 nan 0.000 0.441 123 A N 0.792 123.573 122.820 -0.065 0.000 1.898 123 A HA -0.196 4.124 4.320 0.000 0.000 0.216 123 A C 2.090 179.685 177.584 0.018 0.000 1.181 123 A CA 1.244 53.267 52.037 -0.023 0.000 0.620 123 A CB -0.764 18.225 19.000 -0.019 0.000 0.819 123 A HN 0.410 nan 8.150 nan 0.000 0.442 124 Y N 1.791 122.044 120.300 -0.078 0.000 2.181 124 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 124 Y C 2.780 178.665 175.900 -0.026 0.000 1.146 124 Y CA 2.468 60.557 58.100 -0.018 0.000 1.164 124 Y CB -0.442 38.046 38.460 0.047 0.000 0.982 124 Y HN 0.427 nan 8.280 nan 0.000 0.515 125 T N -3.510 111.003 114.554 -0.068 0.000 3.067 125 T HA 0.199 4.549 4.350 0.000 0.000 0.261 125 T C 1.721 176.372 174.700 -0.081 0.000 1.110 125 T CA 0.623 62.675 62.100 -0.080 0.000 1.113 125 T CB -0.611 68.261 68.868 0.005 0.000 0.917 125 T HN 0.681 nan 8.240 nan 0.000 0.499 126 G N 1.569 110.325 108.800 -0.074 0.000 2.153 126 G HA2 -0.225 3.736 3.960 0.000 0.000 0.252 126 G HA3 -0.225 3.736 3.960 0.000 0.000 0.252 126 G C -0.048 174.831 174.900 -0.035 0.000 0.994 126 G CA 0.148 45.216 45.100 -0.054 0.000 0.698 126 G HN 0.588 nan 8.290 nan 0.000 0.521 127 K N 0.332 120.712 120.400 -0.033 0.000 2.123 127 K HA 0.573 4.893 4.320 0.000 0.000 0.259 127 K C 1.484 178.073 176.600 -0.018 0.000 0.960 127 K CA 0.071 56.349 56.287 -0.016 0.000 0.872 127 K CB 1.560 34.060 32.500 -0.001 0.000 1.079 127 K HN 0.321 nan 8.250 nan 0.000 0.440 128 S N 0.948 116.646 115.700 -0.004 0.000 2.496 128 S HA 0.014 4.484 4.470 0.000 0.000 0.224 128 S C 0.378 174.982 174.600 0.008 0.000 0.996 128 S CA 0.181 58.380 58.200 -0.000 0.000 0.927 128 S CB 0.239 63.444 63.200 0.008 0.000 0.774 128 S HN 0.578 nan 8.310 nan 0.000 0.524 129 Q N 0.362 120.171 119.800 0.015 0.000 2.456 129 Q HA 0.661 5.001 4.340 0.000 0.000 0.283 129 Q C -1.348 174.669 176.000 0.029 0.000 1.084 129 Q CA -1.019 54.801 55.803 0.028 0.000 0.801 129 Q CB 2.721 31.488 28.738 0.048 0.000 1.434 129 Q HN 0.288 nan 8.270 nan 0.000 0.419 130 V N -2.428 117.507 119.914 0.034 0.000 3.046 130 V HA 0.633 4.753 4.120 0.000 0.000 0.316 130 V C -1.096 175.041 176.094 0.071 0.000 1.104 130 V CA -0.896 61.431 62.300 0.045 0.000 1.006 130 V CB 2.225 34.055 31.823 0.011 0.000 1.058 130 V HN 0.625 nan 8.190 nan 0.000 0.440 131 D N 2.525 122.979 120.400 0.090 0.000 2.168 131 D HA 0.540 5.180 4.640 0.000 0.000 0.246 131 D C -0.473 175.851 176.300 0.040 0.000 1.050 131 D CA -0.113 53.935 54.000 0.080 0.000 0.857 131 D CB 1.945 42.806 40.800 0.101 0.000 1.169 131 D HN 0.465 nan 8.370 nan 0.000 0.453 132 I N 2.188 122.743 120.570 -0.024 0.000 2.321 132 I HA 0.200 4.370 4.170 0.000 0.000 0.291 132 I C -0.056 175.929 176.117 -0.220 0.000 0.998 132 I CA -0.676 60.537 61.300 -0.145 0.000 1.227 132 I CB 1.389 39.228 38.000 -0.268 0.000 1.368 132 I HN -0.021 nan 8.210 nan 0.000 0.466 133 V N 6.291 126.161 119.914 -0.074 0.000 2.313 133 V HA 0.624 4.745 4.120 0.000 0.000 0.278 133 V C 0.372 176.537 176.094 0.117 0.000 1.017 133 V CA -0.500 61.826 62.300 0.042 0.000 0.823 133 V CB 1.319 33.286 31.823 0.240 0.000 1.010 133 V HN 0.864 nan 8.190 nan 0.000 0.443 134 A N 3.922 126.742 122.820 0.001 0.000 2.350 134 A HA 0.780 5.100 4.320 0.000 0.000 0.324 134 A C -0.817 176.916 177.584 0.248 0.000 1.118 134 A CA -0.569 51.500 52.037 0.052 0.000 0.783 134 A CB 1.225 20.170 19.000 -0.091 0.000 1.236 134 A HN 0.904 nan 8.150 nan 0.000 0.457 135 H N 1.656 120.828 119.070 0.170 0.000 2.538 135 H HA 0.548 5.104 4.556 0.000 0.000 0.353 135 H C 0.586 175.969 175.328 0.092 0.000 1.109 135 H CA 0.619 56.761 56.048 0.157 0.000 1.192 135 H CB 1.673 31.619 29.762 0.307 0.000 1.555 135 H HN 1.332 nan 8.280 nan 0.000 0.518 136 S N 3.106 118.508 115.700 -0.497 0.000 3.961 136 S HA -0.363 4.107 4.470 0.000 0.000 0.627 136 S C 1.661 176.258 174.600 -0.005 0.000 2.148 136 S CA 1.769 59.705 58.200 -0.440 0.000 4.099 136 S CB -1.335 61.405 63.200 -0.767 0.000 0.219 136 S HN 0.887 nan 8.310 nan 0.000 0.744 137 M N 1.581 121.251 119.600 0.117 0.000 2.267 137 M HA 0.026 4.506 4.480 0.000 0.000 0.263 137 M C 1.918 178.364 176.300 0.244 0.000 1.063 137 M CA 2.596 58.088 55.300 0.320 0.000 1.090 137 M CB -1.077 31.703 32.600 0.299 0.000 1.392 137 M HN 0.703 nan 8.290 nan 0.000 0.422 138 G N -0.262 108.632 108.800 0.158 0.000 2.462 138 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 138 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 138 G C 1.292 176.252 174.900 0.100 0.000 1.121 138 G CA 1.013 46.138 45.100 0.042 0.000 0.758 138 G HN 0.416 nan 8.290 nan 0.000 0.559 139 V N 1.846 121.882 119.914 0.204 0.000 2.244 139 V HA -0.208 3.912 4.120 0.000 0.000 0.244 139 V C 3.250 179.593 176.094 0.414 0.000 1.042 139 V CA 2.451 64.966 62.300 0.359 0.000 1.006 139 V CB -0.719 31.308 31.823 0.340 0.000 0.641 139 V HN 0.587 nan 8.190 nan 0.000 0.446 140 S N -0.375 115.543 115.700 0.364 0.000 2.383 140 S HA -0.246 4.224 4.470 0.000 0.000 0.227 140 S C 1.914 176.660 174.600 0.243 0.000 1.026 140 S CA 1.796 60.186 58.200 0.317 0.000 0.981 140 S CB -0.596 62.791 63.200 0.312 0.000 0.818 140 S HN 0.393 nan 8.310 nan 0.000 0.472 141 M N 2.402 122.138 119.600 0.228 0.000 2.159 141 M HA 0.026 4.506 4.480 0.000 0.000 0.263 141 M C 2.165 178.473 176.300 0.013 0.000 1.063 141 M CA 1.325 56.678 55.300 0.088 0.000 1.110 141 M CB -0.825 31.626 32.600 -0.248 0.000 1.374 141 M HN 0.318 nan 8.290 nan 0.000 0.411 142 S N -0.026 115.717 115.700 0.072 0.000 2.357 142 S HA -0.014 4.456 4.470 0.000 0.000 0.221 142 S C 1.811 176.479 174.600 0.113 0.000 1.031 142 S CA 1.181 59.447 58.200 0.111 0.000 0.982 142 S CB -0.453 62.901 63.200 0.256 0.000 0.853 142 S HN 0.484 nan 8.310 nan 0.000 0.458 143 L N 1.268 122.622 121.223 0.218 0.000 2.046 143 L HA -0.143 4.197 4.340 0.000 0.000 0.208 143 L C 2.805 179.778 176.870 0.172 0.000 1.077 143 L CA 1.283 56.227 54.840 0.174 0.000 0.747 143 L CB -0.731 41.507 42.059 0.297 0.000 0.896 143 L HN 0.322 nan 8.230 nan 0.000 0.432 144 A N -0.486 122.382 122.820 0.080 0.000 1.933 144 A HA -0.190 4.130 4.320 0.000 0.000 0.218 144 A C 2.359 179.645 177.584 -0.498 0.000 1.175 144 A CA 2.250 54.184 52.037 -0.172 0.000 0.628 144 A CB -0.858 17.833 19.000 -0.515 0.000 0.814 144 A HN 0.389 nan 8.150 nan 0.000 0.444 145 T N 0.604 114.865 114.554 -0.490 0.000 2.708 145 T HA -0.118 4.232 4.350 0.000 0.000 0.266 145 T C 1.807 176.493 174.700 -0.023 0.000 1.037 145 T CA 1.595 63.541 62.100 -0.257 0.000 1.146 145 T CB -0.416 68.444 68.868 -0.013 0.000 0.865 145 T HN 0.389 nan 8.240 nan 0.000 0.435 146 L N 0.771 121.893 121.223 -0.168 0.000 2.083 146 L HA -0.127 4.213 4.340 0.000 0.000 0.209 146 L C 3.053 179.868 176.870 -0.092 0.000 1.083 146 L CA 1.030 55.621 54.840 -0.415 0.000 0.752 146 L CB -0.565 40.701 42.059 -1.323 0.000 0.899 146 L HN 0.186 nan 8.230 nan 0.000 0.433 147 Q N -0.720 119.213 119.800 0.223 0.000 2.050 147 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 147 Q C 2.131 178.326 176.000 0.325 0.000 0.980 147 Q CA 1.839 57.910 55.803 0.448 0.000 0.840 147 Q CB -0.610 28.475 28.738 0.578 0.000 0.898 147 Q HN 0.492 nan 8.270 nan 0.000 0.424 148 Y N -0.086 120.243 120.300 0.049 0.000 2.165 148 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 148 Y C 1.473 177.152 175.900 -0.367 0.000 1.155 148 Y CA 1.632 59.572 58.100 -0.266 0.000 1.164 148 Y CB -0.156 38.036 38.460 -0.447 0.000 0.978 148 Y HN 0.086 nan 8.280 nan 0.000 0.513 149 Y N -0.474 119.900 120.300 0.124 0.000 2.462 149 Y HA 0.133 4.683 4.550 0.000 0.000 0.261 149 Y C 1.069 176.990 175.900 0.035 0.000 1.146 149 Y CA 0.267 58.393 58.100 0.044 0.000 1.283 149 Y CB -0.429 38.084 38.460 0.089 0.000 1.090 149 Y HN 0.109 nan 8.280 nan 0.000 0.526 150 N N 2.086 120.904 118.700 0.198 0.000 2.714 150 N HA -0.227 4.513 4.740 0.000 0.000 0.252 150 N C -0.474 175.166 175.510 0.217 0.000 1.014 150 N CA 0.854 54.050 53.050 0.245 0.000 0.735 150 N CB -1.307 37.288 38.487 0.181 0.000 0.924 150 N HN 0.559 nan 8.380 nan 0.000 0.540 151 N N -1.324 117.463 118.700 0.145 0.000 2.376 151 N HA 0.047 4.788 4.740 0.000 0.000 0.249 151 N C 1.009 176.561 175.510 0.070 0.000 1.140 151 N CA -0.390 52.715 53.050 0.091 0.000 0.870 151 N CB -0.723 37.789 38.487 0.042 0.000 1.124 151 N HN 0.416 nan 8.380 nan 0.000 0.505 152 W N 1.708 123.062 121.300 0.089 0.000 2.364 152 W HA -0.151 4.509 4.660 -0.000 0.000 0.281 152 W C 2.125 178.679 176.519 0.059 0.000 1.219 152 W CA 1.977 59.370 57.345 0.080 0.000 1.220 152 W CB -0.320 29.182 29.460 0.071 0.000 1.127 152 W HN 0.239 nan 8.180 nan 0.000 0.556 153 T N -4.145 110.563 114.554 0.257 0.000 3.051 153 T HA -0.096 4.254 4.350 0.000 0.000 0.269 153 T C 1.489 176.255 174.700 0.111 0.000 1.127 153 T CA 1.342 63.538 62.100 0.160 0.000 1.107 153 T CB -0.417 68.517 68.868 0.110 0.000 0.898 153 T HN -0.054 nan 8.240 nan 0.000 0.517 154 S N 0.334 116.088 115.700 0.090 0.000 2.603 154 S HA 0.280 4.750 4.470 0.000 0.000 0.220 154 S C 0.430 175.062 174.600 0.054 0.000 0.967 154 S CA -0.291 57.938 58.200 0.047 0.000 0.920 154 S CB 0.026 63.232 63.200 0.009 0.000 0.773 154 S HN 0.412 nan 8.310 nan 0.000 0.529 155 V N 1.653 121.626 119.914 0.097 0.000 2.495 155 V HA 0.413 4.533 4.120 0.000 0.000 0.298 155 V C 0.875 177.042 176.094 0.123 0.000 1.031 155 V CA -0.737 61.629 62.300 0.110 0.000 0.871 155 V CB 1.885 33.789 31.823 0.136 0.000 0.988 155 V HN 0.154 nan 8.190 nan 0.000 0.432 156 R N 3.476 124.036 120.500 0.100 0.000 2.062 156 R HA 0.274 4.614 4.340 0.000 0.000 0.218 156 R C 0.270 176.623 176.300 0.088 0.000 1.161 156 R CA 0.546 56.701 56.100 0.091 0.000 0.994 156 R CB 0.396 30.749 30.300 0.089 0.000 0.888 156 R HN 0.604 nan 8.270 nan 0.000 0.442 157 K N -0.032 120.435 120.400 0.111 0.000 2.318 157 K HA 0.271 4.591 4.320 0.000 0.000 0.249 157 K C -1.697 174.997 176.600 0.155 0.000 0.942 157 K CA -0.653 55.726 56.287 0.153 0.000 0.808 157 K CB 2.349 34.980 32.500 0.219 0.000 1.189 157 K HN -0.039 nan 8.250 nan 0.000 0.428 158 F N 3.305 123.253 119.950 -0.004 0.000 2.539 158 F HA 0.462 4.989 4.527 0.000 0.000 0.328 158 F C -1.066 174.906 175.800 0.287 0.000 1.148 158 F CA -0.735 57.294 58.000 0.048 0.000 0.940 158 F CB 0.843 39.742 39.000 -0.168 0.000 1.194 158 F HN 0.331 nan 8.300 nan 0.000 0.438 159 I N 5.333 125.916 120.570 0.022 0.000 2.355 159 I HA 0.227 4.397 4.170 0.000 0.000 0.288 159 I C -0.756 175.464 176.117 0.172 0.000 0.999 159 I CA -0.808 60.628 61.300 0.227 0.000 1.163 159 I CB 1.497 39.554 38.000 0.096 0.000 1.316 159 I HN 0.503 nan 8.210 nan 0.000 0.454 160 N N 8.720 127.701 118.700 0.468 0.000 2.462 160 N HA 0.340 5.080 4.740 0.000 0.000 0.242 160 N C -1.304 174.351 175.510 0.241 0.000 1.010 160 N CA -0.247 53.065 53.050 0.436 0.000 0.939 160 N CB 0.590 39.430 38.487 0.588 0.000 1.127 160 N HN 0.507 nan 8.380 nan 0.000 0.509 161 L N 3.141 124.480 121.223 0.194 0.000 2.272 161 L HA 0.531 4.871 4.340 0.000 0.000 0.284 161 L C 0.794 177.726 176.870 0.104 0.000 1.045 161 L CA -0.946 53.986 54.840 0.155 0.000 0.842 161 L CB 0.922 43.116 42.059 0.224 0.000 1.224 161 L HN 0.738 nan 8.230 nan 0.000 0.430 162 A N 2.300 125.115 122.820 -0.007 0.000 2.822 162 A HA -0.139 4.181 4.320 0.000 0.000 0.287 162 A C 0.865 178.396 177.584 -0.089 0.000 1.479 162 A CA 0.569 52.547 52.037 -0.099 0.000 0.779 162 A CB -2.109 16.748 19.000 -0.238 0.000 1.022 162 A HN 0.870 nan 8.150 nan 0.000 0.532 163 G N -0.956 107.839 108.800 -0.008 0.000 2.527 163 G HA2 0.549 4.509 3.960 0.000 0.000 0.248 163 G HA3 0.549 4.509 3.960 0.000 0.000 0.248 163 G C 0.783 175.695 174.900 0.020 0.000 1.231 163 G CA 0.220 45.349 45.100 0.047 0.000 0.838 163 G HN 1.687 nan 8.290 nan 0.000 0.570 164 G N 0.858 109.702 108.800 0.073 0.000 3.741 164 G HA2 0.278 4.238 3.960 0.000 0.000 0.263 164 G HA3 0.278 4.238 3.960 0.000 0.000 0.263 164 G C 1.186 176.218 174.900 0.220 0.000 1.175 164 G CA -0.417 44.709 45.100 0.043 0.000 1.642 164 G HN 0.458 nan 8.290 nan 0.000 0.644 165 I N 0.307 120.933 120.570 0.093 0.000 2.194 165 I HA -0.142 4.028 4.170 0.000 0.000 0.246 165 I C 2.147 178.302 176.117 0.063 0.000 1.093 165 I CA 1.354 62.684 61.300 0.049 0.000 1.355 165 I CB -0.297 37.612 38.000 -0.153 0.000 1.046 165 I HN 0.336 nan 8.210 nan 0.000 0.413 166 R N 0.523 121.048 120.500 0.041 0.000 2.609 166 R HA 0.376 4.716 4.340 0.000 0.000 0.326 166 R C 0.745 177.106 176.300 0.101 0.000 1.090 166 R CA 0.412 56.545 56.100 0.055 0.000 1.072 166 R CB 0.258 30.573 30.300 0.025 0.000 1.330 166 R HN 0.400 nan 8.270 nan 0.000 0.572 167 G N 1.242 110.137 108.800 0.157 0.000 2.741 167 G HA2 -0.270 3.690 3.960 0.000 0.000 0.222 167 G HA3 -0.270 3.690 3.960 0.000 0.000 0.222 167 G C -0.732 174.206 174.900 0.065 0.000 1.364 167 G CA -0.889 44.326 45.100 0.191 0.000 0.866 167 G HN 0.151 nan 8.290 nan 0.000 0.555 168 L N -0.422 120.786 121.223 -0.025 0.000 2.356 168 L HA 0.448 4.788 4.340 0.000 0.000 0.277 168 L C 0.624 177.483 176.870 -0.019 0.000 0.996 168 L CA -1.042 53.754 54.840 -0.073 0.000 0.822 168 L CB 1.807 43.735 42.059 -0.217 0.000 1.256 168 L HN 0.606 nan 8.230 nan 0.000 0.413 169 Y N 0.453 120.651 120.300 -0.170 0.000 2.439 169 Y HA -0.148 4.402 4.550 0.000 0.000 0.292 169 Y C 2.618 178.529 175.900 0.019 0.000 1.130 169 Y CA 0.782 58.810 58.100 -0.120 0.000 1.254 169 Y CB -0.356 38.184 38.460 0.132 0.000 1.000 169 Y HN 0.744 nan 8.280 nan 0.000 0.554 170 S N -2.338 113.528 115.700 0.278 0.000 2.469 170 S HA -0.169 4.301 4.470 0.000 0.000 0.238 170 S C 1.954 176.791 174.600 0.395 0.000 0.998 170 S CA 1.073 59.520 58.200 0.412 0.000 0.957 170 S CB -1.168 62.359 63.200 0.545 0.000 0.764 170 S HN 0.442 nan 8.310 nan 0.000 0.514 171 C N 0.382 119.722 119.300 0.066 0.000 2.468 171 C HA 0.206 4.666 4.460 0.000 0.000 0.277 171 C C 2.192 177.087 174.990 -0.158 0.000 1.400 171 C CA -0.283 58.691 59.018 -0.074 0.000 1.770 171 C CB -1.619 25.974 27.740 -0.245 0.000 1.905 171 C HN 0.581 nan 8.230 nan 0.000 0.519 172 Y N -0.054 119.973 120.300 -0.456 0.000 2.070 172 Y HA -0.251 4.299 4.550 0.000 0.000 0.280 172 Y C 2.487 178.261 175.900 -0.210 0.000 1.148 172 Y CA 2.235 59.893 58.100 -0.737 0.000 1.125 172 Y CB -1.269 36.263 38.460 -1.548 0.000 0.975 172 Y HN 0.412 nan 8.280 nan 0.000 0.492 173 Y N 0.542 120.866 120.300 0.040 0.000 2.224 173 Y HA -0.248 4.302 4.550 0.000 0.000 0.289 173 Y C 2.438 178.479 175.900 0.234 0.000 1.146 173 Y CA 2.063 60.346 58.100 0.304 0.000 1.182 173 Y CB -0.747 37.944 38.460 0.385 0.000 0.983 173 Y HN 0.094 nan 8.280 nan 0.000 0.524 174 T N 0.033 114.697 114.554 0.183 0.000 2.665 174 T HA 0.103 4.453 4.350 0.000 0.000 0.268 174 T C 0.854 175.536 174.700 -0.030 0.000 1.035 174 T CA 1.564 63.707 62.100 0.073 0.000 1.151 174 T CB -1.190 67.806 68.868 0.214 0.000 0.862 174 T HN 0.755 nan 8.240 nan 0.000 0.438 175 G N 0.078 108.923 108.800 0.076 0.000 2.617 175 G HA2 -0.059 3.901 3.960 0.000 0.000 0.686 175 G HA3 -0.059 3.901 3.960 0.000 0.000 0.686 175 G C -0.031 174.782 174.900 -0.145 0.000 1.214 175 G CA -0.266 44.784 45.100 -0.082 0.000 0.796 175 G HN 0.479 nan 8.290 nan 0.000 0.654 176 Y N -1.660 118.323 120.300 -0.528 0.000 2.482 176 Y HA 0.597 5.147 4.550 0.000 0.000 0.270 176 Y C 1.867 177.566 175.900 -0.335 0.000 1.152 176 Y CA 0.885 58.634 58.100 -0.585 0.000 1.292 176 Y CB 0.205 37.981 38.460 -1.139 0.000 1.070 176 Y HN 1.206 nan 8.280 nan 0.000 0.528 177 A N 0.505 122.988 122.820 -0.562 0.000 2.676 177 A HA 0.222 4.542 4.320 0.000 0.000 0.297 177 A C -0.205 177.234 177.584 -0.242 0.000 1.132 177 A CA -0.510 51.316 52.037 -0.352 0.000 0.972 177 A CB -0.455 18.292 19.000 -0.422 0.000 1.197 177 A HN 0.285 nan 8.150 nan 0.000 0.524 178 N N 1.234 119.812 118.700 -0.202 0.000 2.415 178 N HA 0.368 5.108 4.740 0.000 0.000 0.246 178 N C 1.054 176.508 175.510 -0.094 0.000 1.078 178 N CA 0.530 53.497 53.050 -0.138 0.000 0.942 178 N CB 1.358 39.773 38.487 -0.121 0.000 1.140 178 N HN 0.253 nan 8.380 nan 0.000 0.501 179 A N 3.569 126.355 122.820 -0.055 0.000 2.070 179 A HA -0.037 4.283 4.320 0.000 0.000 0.220 179 A C 1.786 179.403 177.584 0.055 0.000 1.159 179 A CA 1.572 53.613 52.037 0.007 0.000 0.656 179 A CB -0.300 18.717 19.000 0.027 0.000 0.800 179 A HN 0.693 nan 8.150 nan 0.000 0.453 180 A N -1.499 121.317 122.820 -0.007 0.000 2.238 180 A HA 0.551 4.871 4.320 0.000 0.000 0.208 180 A C 1.089 178.458 177.584 -0.358 0.000 1.177 180 A CA 0.997 53.003 52.037 -0.052 0.000 0.804 180 A CB -0.325 18.676 19.000 0.001 0.000 0.823 180 A HN 1.306 nan 8.150 nan 0.000 0.482 181 A N -0.102 122.555 122.820 -0.272 0.000 3.422 181 A HA 0.546 4.866 4.320 0.000 0.000 0.271 181 A C -1.923 175.557 177.584 -0.174 0.000 1.104 181 A CA -0.480 51.400 52.037 -0.262 0.000 0.899 181 A CB 0.428 19.396 19.000 -0.053 0.000 1.309 181 A HN 0.097 nan 8.150 nan 0.000 0.580 182 P HA -0.121 nan 4.420 nan 0.000 0.230 182 P C 1.416 178.665 177.300 -0.085 0.000 1.158 182 P CA 1.388 64.425 63.100 -0.105 0.000 0.769 182 P CB 0.063 31.754 31.700 -0.015 0.000 0.807 183 T N -0.979 113.537 114.554 -0.063 0.000 2.849 183 T HA -0.135 4.215 4.350 0.000 0.000 0.270 183 T C 1.352 175.965 174.700 -0.144 0.000 1.066 183 T CA 1.288 63.324 62.100 -0.106 0.000 1.130 183 T CB -0.750 68.000 68.868 -0.198 0.000 0.864 183 T HN 0.134 nan 8.240 nan 0.000 0.481 184 C N 1.943 121.147 119.300 -0.160 0.000 2.625 184 C HA 0.493 4.953 4.460 0.000 0.000 0.285 184 C C 1.625 176.643 174.990 0.047 0.000 1.279 184 C CA -1.178 57.795 59.018 -0.074 0.000 1.698 184 C CB -1.639 26.058 27.740 -0.072 0.000 1.821 184 C HN 0.618 nan 8.230 nan 0.000 0.600 185 G N 1.426 110.199 108.800 -0.044 0.000 2.636 185 G HA2 0.396 4.356 3.960 0.000 0.000 0.246 185 G HA3 0.396 4.356 3.960 0.000 0.000 0.246 185 G C 0.538 175.443 174.900 0.010 0.000 1.216 185 G CA 0.306 45.372 45.100 -0.056 0.000 0.854 185 G HN 0.536 nan 8.290 nan 0.000 0.572 186 S N -0.482 115.194 115.700 -0.041 0.000 2.397 186 S HA 0.288 4.758 4.470 0.000 0.000 0.261 186 S C 0.486 175.089 174.600 0.005 0.000 1.187 186 S CA -0.458 57.707 58.200 -0.059 0.000 1.023 186 S CB 0.201 63.231 63.200 -0.284 0.000 1.103 186 S HN 0.772 nan 8.310 nan 0.000 0.474 187 Q N 1.368 121.170 119.800 0.003 0.000 2.304 187 Q HA 0.144 4.484 4.340 0.000 0.000 0.260 187 Q C -0.224 175.805 176.000 0.049 0.000 0.965 187 Q CA -0.436 55.422 55.803 0.091 0.000 0.898 187 Q CB 0.411 29.209 28.738 0.100 0.000 1.196 187 Q HN 0.628 nan 8.270 nan 0.000 0.402 188 N N 3.118 121.867 118.700 0.082 0.000 2.412 188 N HA -0.155 4.585 4.740 0.000 0.000 0.258 188 N C 0.273 175.832 175.510 0.082 0.000 1.236 188 N CA 0.419 53.520 53.050 0.086 0.000 0.882 188 N CB 0.437 38.992 38.487 0.113 0.000 1.066 188 N HN 0.761 nan 8.380 nan 0.000 0.465 189 Y N 5.070 125.315 120.300 -0.091 0.000 2.274 189 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 189 Y C 0.696 176.405 175.900 -0.319 0.000 1.145 189 Y CA 1.747 59.679 58.100 -0.279 0.000 1.203 189 Y CB 0.010 38.160 38.460 -0.518 0.000 0.984 189 Y HN 0.661 nan 8.280 nan 0.000 0.533 190 Y N -1.728 118.632 120.300 0.100 0.000 2.524 190 Y HA 0.170 4.720 4.550 -0.000 0.000 0.270 190 Y C 0.544 176.478 175.900 0.057 0.000 1.094 190 Y CA 0.210 58.341 58.100 0.052 0.000 1.276 190 Y CB 0.221 38.761 38.460 0.134 0.000 1.130 190 Y HN -0.077 nan 8.280 nan 0.000 0.536 191 N N -0.059 118.785 118.700 0.239 0.000 2.540 191 N HA 0.062 4.802 4.740 0.000 0.000 0.275 191 N C 0.367 176.036 175.510 0.266 0.000 1.053 191 N CA 0.168 53.371 53.050 0.255 0.000 0.876 191 N CB 1.364 40.010 38.487 0.264 0.000 1.284 191 N HN 0.065 nan 8.380 nan 0.000 0.518 192 S N 2.431 118.294 115.700 0.272 0.000 2.547 192 S HA -0.048 4.423 4.470 0.000 0.000 0.235 192 S C 0.748 175.539 174.600 0.320 0.000 0.980 192 S CA 0.620 58.950 58.200 0.216 0.000 0.941 192 S CB -0.390 62.857 63.200 0.077 0.000 0.763 192 S HN 0.603 nan 8.310 nan 0.000 0.532 193 Y N 1.599 122.169 120.300 0.449 0.000 2.524 193 Y HA 0.332 4.882 4.550 -0.000 0.000 0.266 193 Y C 0.491 176.635 175.900 0.406 0.000 1.180 193 Y CA -0.415 58.025 58.100 0.567 0.000 1.244 193 Y CB 0.437 39.305 38.460 0.681 0.000 1.125 193 Y HN 0.183 nan 8.280 nan 0.000 0.524 194 T N 2.682 117.476 114.554 0.400 0.000 2.779 194 T HA 0.538 4.888 4.350 0.000 0.000 0.280 194 T C -0.847 173.988 174.700 0.225 0.000 0.987 194 T CA -0.424 61.815 62.100 0.232 0.000 0.966 194 T CB 0.438 69.412 68.868 0.176 0.000 0.933 194 T HN 0.189 nan 8.240 nan 0.000 0.442 195 F N -0.164 119.720 119.950 -0.110 0.000 2.693 195 F HA 0.825 5.351 4.527 -0.000 0.000 0.309 195 F C -0.117 175.634 175.800 -0.081 0.000 1.129 195 F CA -1.282 56.612 58.000 -0.176 0.000 0.948 195 F CB 0.750 39.540 39.000 -0.351 0.000 1.315 195 F HN 0.695 nan 8.300 nan 0.000 0.447 196 G N 0.257 109.030 108.800 -0.045 0.000 2.971 196 G HA2 0.497 4.457 3.960 0.000 0.000 0.235 196 G HA3 0.497 4.457 3.960 0.000 0.000 0.235 196 G C -1.181 173.663 174.900 -0.094 0.000 1.351 196 G CA -0.856 44.150 45.100 -0.158 0.000 1.039 196 G HN 0.578 nan 8.290 nan 0.000 0.563 197 F N -0.545 119.431 119.950 0.045 0.000 2.660 197 F HA 0.386 4.913 4.527 -0.000 0.000 0.302 197 F C 0.604 176.359 175.800 -0.075 0.000 1.103 197 F CA -0.944 57.059 58.000 0.005 0.000 1.340 197 F CB -0.065 38.861 39.000 -0.123 0.000 1.048 197 F HN 0.138 nan 8.300 nan 0.000 0.551 198 F N 3.266 123.186 119.950 -0.050 0.000 2.543 198 F HA 0.226 4.753 4.527 0.000 0.000 0.375 198 F C -2.048 173.606 175.800 -0.243 0.000 1.075 198 F CA -2.695 55.177 58.000 -0.213 0.000 1.225 198 F CB 0.270 39.148 39.000 -0.203 0.000 1.099 198 F HN -0.181 nan 8.300 nan 0.000 0.561 199 P HA -0.054 nan 4.420 nan 0.000 0.264 199 P C -0.935 176.273 177.300 -0.154 0.000 1.193 199 P CA 0.054 62.941 63.100 -0.355 0.000 0.763 199 P CB 0.455 31.787 31.700 -0.613 0.000 0.810 200 E N 2.546 122.667 120.200 -0.133 0.000 2.413 200 E HA 0.374 4.724 4.350 0.000 0.000 0.263 200 E C 0.399 176.865 176.600 -0.223 0.000 1.015 200 E CA 0.214 56.455 56.400 -0.265 0.000 0.916 200 E CB 0.005 29.557 29.700 -0.247 0.000 0.947 200 E HN 0.651 nan 8.360 nan 0.000 0.440 201 G N 3.039 111.545 108.800 -0.491 0.000 2.369 201 G HA2 -0.087 3.873 3.960 0.000 0.000 0.295 201 G HA3 -0.087 3.873 3.960 0.000 0.000 0.295 201 G C -1.790 172.963 174.900 -0.246 0.000 1.298 201 G CA -0.806 44.143 45.100 -0.252 0.000 0.940 201 G HN 0.547 nan 8.290 nan 0.000 0.536 202 W N 0.402 121.824 121.300 0.203 0.000 2.446 202 W HA 0.486 5.146 4.660 0.000 0.000 0.316 202 W C -0.133 176.481 176.519 0.158 0.000 1.376 202 W CA 0.081 57.563 57.345 0.228 0.000 1.300 202 W CB 0.464 30.053 29.460 0.215 0.000 1.351 202 W HN 0.483 nan 8.180 nan 0.000 0.530 203 Y N 4.968 125.438 120.300 0.284 0.000 2.593 203 Y HA 0.202 4.752 4.550 0.000 0.000 0.331 203 Y C -0.462 175.623 175.900 0.309 0.000 0.986 203 Y CA -1.960 56.270 58.100 0.217 0.000 1.262 203 Y CB -0.593 38.090 38.460 0.371 0.000 1.098 203 Y HN 0.411 nan 8.280 nan 0.000 0.506 204 Y N 3.657 123.896 120.300 -0.103 0.000 2.981 204 Y HA -0.234 4.316 4.550 0.000 0.000 0.204 204 Y C 1.485 177.442 175.900 0.097 0.000 1.265 204 Y CA 1.129 59.183 58.100 -0.077 0.000 0.941 204 Y CB -1.367 36.953 38.460 -0.233 0.000 1.254 204 Y HN 0.960 nan 8.280 nan 0.000 0.469 205 G N -1.940 107.042 108.800 0.304 0.000 2.162 205 G HA2 -0.215 3.745 3.960 0.000 0.000 0.260 205 G HA3 -0.215 3.745 3.960 0.000 0.000 0.260 205 G C -0.209 175.028 174.900 0.561 0.000 0.976 205 G CA -0.028 45.265 45.100 0.321 0.000 0.655 205 G HN 0.747 nan 8.290 nan 0.000 0.533 206 V N 0.220 120.487 119.914 0.589 0.000 2.378 206 V HA 0.576 4.696 4.120 0.000 0.000 0.288 206 V C 0.041 176.348 176.094 0.356 0.000 1.016 206 V CA -0.952 61.643 62.300 0.491 0.000 0.840 206 V CB 1.430 33.484 31.823 0.386 0.000 0.994 206 V HN 0.353 nan 8.190 nan 0.000 0.431 207 W N 5.769 126.963 121.300 -0.176 0.000 2.304 207 W HA 0.538 5.198 4.660 0.000 0.000 0.313 207 W C -0.448 175.836 176.519 -0.392 0.000 1.323 207 W CA -0.182 56.744 57.345 -0.699 0.000 1.223 207 W CB 1.070 29.633 29.460 -1.494 0.000 1.237 207 W HN 0.376 nan 8.180 nan 0.000 0.535 208 V N 6.646 125.980 119.914 -0.967 0.000 2.347 208 V HA 0.168 4.288 4.120 0.000 0.000 0.280 208 V C 0.227 175.519 176.094 -1.337 0.000 1.021 208 V CA -0.911 60.808 62.300 -0.969 0.000 0.847 208 V CB 0.997 32.302 31.823 -0.863 0.000 0.990 208 V HN 0.529 nan 8.190 nan 0.000 0.444 209 S N 4.780 119.857 115.700 -1.038 0.000 2.481 209 S HA 0.338 4.808 4.470 0.000 0.000 0.276 209 S C 0.015 174.325 174.600 -0.483 0.000 1.247 209 S CA -0.244 57.423 58.200 -0.888 0.000 1.053 209 S CB -0.132 62.908 63.200 -0.266 0.000 0.925 209 S HN 0.795 nan 8.310 nan 0.000 0.491 210 N N 5.577 124.036 118.700 -0.401 0.000 2.824 210 N HA 0.329 5.069 4.740 0.000 0.000 0.224 210 N C -2.494 172.918 175.510 -0.163 0.000 1.418 210 N CA -1.463 51.481 53.050 -0.177 0.000 0.743 210 N CB 1.375 39.801 38.487 -0.100 0.000 1.395 210 N HN 0.232 nan 8.380 nan 0.000 0.548 211 P HA -0.110 nan 4.420 nan 0.000 0.216 211 P C 0.926 177.988 177.300 -0.397 0.000 1.154 211 P CA 1.445 64.354 63.100 -0.319 0.000 0.865 211 P CB 0.100 31.511 31.700 -0.483 0.000 0.789 212 W N -0.159 120.870 121.300 -0.452 0.000 2.335 212 W HA -0.163 4.497 4.660 -0.000 0.000 0.311 212 W C 2.491 178.821 176.519 -0.315 0.000 1.213 212 W CA 2.211 59.209 57.345 -0.579 0.000 1.274 212 W CB -2.001 26.664 29.460 -1.325 0.000 1.148 212 W HN 0.032 nan 8.180 nan 0.000 0.498 213 T N -3.113 111.441 114.554 -0.000 0.000 3.081 213 T HA 0.325 4.675 4.350 0.000 0.000 0.255 213 T C 1.136 175.830 174.700 -0.010 0.000 1.113 213 T CA 0.445 62.564 62.100 0.033 0.000 1.082 213 T CB -0.528 68.376 68.868 0.060 0.000 0.939 213 T HN 0.047 nan 8.240 nan 0.000 0.506 214 G N 0.754 109.520 108.800 -0.058 0.000 2.510 214 G HA2 0.507 4.467 3.960 0.000 0.000 0.280 214 G HA3 0.507 4.467 3.960 0.000 0.000 0.280 214 G C -0.898 173.973 174.900 -0.048 0.000 1.386 214 G CA -0.573 44.500 45.100 -0.046 0.000 1.047 214 G HN 0.400 nan 8.290 nan 0.000 0.527 215 S N -2.307 113.377 115.700 -0.027 0.000 2.538 215 S HA 0.560 5.030 4.470 0.000 0.000 0.288 215 S C 0.505 175.079 174.600 -0.043 0.000 1.108 215 S CA 0.727 58.903 58.200 -0.039 0.000 0.971 215 S CB 1.133 64.324 63.200 -0.015 0.000 1.041 215 S HN 2.305 nan 8.310 nan 0.000 0.483 216 G N 2.339 111.093 108.800 -0.076 0.000 2.176 216 G HA2 -0.171 3.789 3.960 0.000 0.000 0.232 216 G HA3 -0.171 3.789 3.960 0.000 0.000 0.232 216 G C 0.078 174.914 174.900 -0.107 0.000 0.986 216 G CA 0.212 45.265 45.100 -0.079 0.000 0.643 216 G HN 0.950 nan 8.290 nan 0.000 0.522 217 S N -0.510 115.101 115.700 -0.148 0.000 2.681 217 S HA 0.634 5.104 4.470 0.000 0.000 0.299 217 S C 1.527 175.975 174.600 -0.254 0.000 1.113 217 S CA 0.149 58.231 58.200 -0.196 0.000 1.013 217 S CB 1.647 64.706 63.200 -0.235 0.000 1.076 217 S HN 0.283 nan 8.310 nan 0.000 0.534 218 T N 2.467 116.862 114.554 -0.266 0.000 2.653 218 T HA -0.133 4.218 4.350 0.000 0.000 0.268 218 T C 1.087 175.555 174.700 -0.388 0.000 1.035 218 T CA 1.533 63.467 62.100 -0.276 0.000 1.154 218 T CB -0.297 68.429 68.868 -0.237 0.000 0.862 218 T HN 0.453 nan 8.240 nan 0.000 0.441 219 N N 1.103 119.427 118.700 -0.627 0.000 2.314 219 N HA 0.134 4.874 4.740 0.000 0.000 0.200 219 N C -0.262 174.756 175.510 -0.820 0.000 1.135 219 N CA 0.016 52.452 53.050 -1.023 0.000 0.835 219 N CB 0.191 37.402 38.487 -2.126 0.000 0.989 219 N HN 0.194 nan 8.380 nan 0.000 0.478 220 S N 1.381 116.793 115.700 -0.479 0.000 2.506 220 S HA 0.091 4.561 4.470 0.000 0.000 0.291 220 S C 1.705 176.210 174.600 -0.157 0.000 1.230 220 S CA -0.046 57.985 58.200 -0.283 0.000 1.107 220 S CB 0.448 63.529 63.200 -0.198 0.000 0.942 220 S HN 0.233 nan 8.310 nan 0.000 0.502 221 M N 3.091 122.658 119.600 -0.054 0.000 2.117 221 M HA -0.181 4.299 4.480 0.000 0.000 0.262 221 M C 2.413 178.786 176.300 0.121 0.000 1.065 221 M CA 1.491 56.841 55.300 0.083 0.000 1.114 221 M CB -0.405 32.292 32.600 0.161 0.000 1.361 221 M HN 0.671 nan 8.290 nan 0.000 0.408 222 R N -0.129 120.407 120.500 0.060 0.000 2.237 222 R HA -0.109 4.231 4.340 0.000 0.000 0.219 222 R C 0.403 176.747 176.300 0.074 0.000 1.080 222 R CA 1.447 57.610 56.100 0.105 0.000 0.995 222 R CB -0.429 29.878 30.300 0.011 0.000 0.875 222 R HN 0.326 nan 8.270 nan 0.000 0.462 223 D N 0.428 120.800 120.400 -0.046 0.000 2.369 223 D HA 0.106 4.746 4.640 0.000 0.000 0.211 223 D C 1.632 177.782 176.300 -0.251 0.000 1.077 223 D CA 0.237 54.154 54.000 -0.140 0.000 0.842 223 D CB 0.170 40.888 40.800 -0.138 0.000 0.947 223 D HN 0.284 nan 8.370 nan 0.000 0.509 224 M N 0.608 120.042 119.600 -0.277 0.000 2.159 224 M HA -0.084 4.396 4.480 0.000 0.000 0.263 224 M C -0.744 175.129 176.300 -0.711 0.000 1.063 224 M CA 1.578 56.621 55.300 -0.429 0.000 1.110 224 M CB -1.230 31.200 32.600 -0.283 0.000 1.374 224 M HN -0.069 nan 8.290 nan 0.000 0.411 225 P HA -0.116 nan 4.420 nan 0.000 0.216 225 P C 1.036 178.016 177.300 -0.533 0.000 1.150 225 P CA 1.721 64.103 63.100 -1.197 0.000 0.837 225 P CB -0.147 30.707 31.700 -1.411 0.000 0.786 226 A N -0.379 122.199 122.820 -0.403 0.000 2.070 226 A HA -0.171 4.149 4.320 0.000 0.000 0.220 226 A C 1.922 179.362 177.584 -0.240 0.000 1.159 226 A CA 1.455 53.337 52.037 -0.257 0.000 0.656 226 A CB -0.875 18.005 19.000 -0.201 0.000 0.800 226 A HN 0.202 nan 8.150 nan 0.000 0.453 227 K N -1.059 119.157 120.400 -0.307 0.000 2.379 227 K HA 0.099 4.419 4.320 0.000 0.000 0.194 227 K C -0.018 176.382 176.600 -0.333 0.000 1.031 227 K CA 0.200 56.311 56.287 -0.293 0.000 1.037 227 K CB 0.388 32.697 32.500 -0.319 0.000 0.824 227 K HN 0.106 nan 8.250 nan 0.000 0.516 228 R N 1.171 121.450 120.500 -0.367 0.000 2.738 228 R HA 0.084 4.425 4.340 0.000 0.000 0.280 228 R C 0.469 176.712 176.300 -0.095 0.000 1.456 228 R CA 0.017 55.919 56.100 -0.331 0.000 1.612 228 R CB 0.283 30.176 30.300 -0.678 0.000 1.286 228 R HN 0.138 nan 8.270 nan 0.000 0.660 229 T N -3.122 111.381 114.554 -0.085 0.000 3.072 229 T HA -0.006 4.344 4.350 0.000 0.000 0.266 229 T C 1.682 176.387 174.700 0.007 0.000 1.127 229 T CA 0.902 62.983 62.100 -0.031 0.000 1.107 229 T CB 0.237 69.073 68.868 -0.053 0.000 0.910 229 T HN 0.230 nan 8.240 nan 0.000 0.513 230 A N 0.874 123.701 122.820 0.011 0.000 2.167 230 A HA 0.430 4.750 4.320 0.000 0.000 0.214 230 A C 0.986 178.599 177.584 0.048 0.000 1.151 230 A CA 0.055 52.111 52.037 0.032 0.000 0.735 230 A CB -0.230 18.794 19.000 0.040 0.000 0.802 230 A HN 0.440 nan 8.150 nan 0.000 0.467 231 V N 1.002 120.946 119.914 0.051 0.000 2.427 231 V HA 0.300 4.420 4.120 0.000 0.000 0.286 231 V C 0.093 176.130 176.094 -0.095 0.000 1.034 231 V CA -0.487 61.793 62.300 -0.034 0.000 0.893 231 V CB 1.573 33.332 31.823 -0.106 0.000 0.982 231 V HN 0.267 nan 8.190 nan 0.000 0.452 232 S N 4.977 120.618 115.700 -0.098 0.000 2.489 232 S HA 0.636 5.106 4.470 0.000 0.000 0.277 232 S C -0.642 173.826 174.600 -0.220 0.000 1.230 232 S CA -0.177 57.973 58.200 -0.083 0.000 1.053 232 S CB 0.193 63.431 63.200 0.063 0.000 0.955 232 S HN 0.440 nan 8.310 nan 0.000 0.488 233 F N 2.348 122.161 119.950 -0.228 0.000 2.480 233 F HA 0.604 5.131 4.527 0.000 0.000 0.329 233 F C -0.294 175.325 175.800 -0.302 0.000 1.091 233 F CA -0.727 57.209 58.000 -0.107 0.000 0.972 233 F CB 1.214 39.992 39.000 -0.370 0.000 1.150 233 F HN 0.487 nan 8.300 nan 0.000 0.467 234 Y N -0.285 120.302 120.300 0.477 0.000 2.534 234 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 234 Y C -0.372 175.806 175.900 0.463 0.000 1.031 234 Y CA -1.072 57.252 58.100 0.374 0.000 1.022 234 Y CB 2.598 41.199 38.460 0.236 0.000 1.292 234 Y HN 0.375 nan 8.280 nan 0.000 0.459 235 T N 3.632 118.481 114.554 0.492 0.000 2.886 235 T HA 0.611 4.961 4.350 0.000 0.000 0.292 235 T C -1.078 173.725 174.700 0.172 0.000 1.012 235 T CA -0.723 61.586 62.100 0.347 0.000 0.982 235 T CB 0.966 70.035 68.868 0.335 0.000 1.018 235 T HN 0.367 nan 8.240 nan 0.000 0.451 236 L N 2.230 123.490 121.223 0.061 0.000 2.346 236 L HA 0.797 5.137 4.340 0.000 0.000 0.276 236 L C 0.013 176.759 176.870 -0.206 0.000 1.006 236 L CA -0.743 54.043 54.840 -0.090 0.000 0.817 236 L CB 1.964 43.971 42.059 -0.087 0.000 1.272 236 L HN 0.595 nan 8.230 nan 0.000 0.421 237 S N 1.026 116.472 115.700 -0.423 0.000 2.548 237 S HA 0.687 5.157 4.470 0.000 0.000 0.286 237 S C 0.255 174.626 174.600 -0.383 0.000 1.098 237 S CA -0.036 57.852 58.200 -0.521 0.000 0.930 237 S CB 2.042 64.537 63.200 -1.175 0.000 1.070 237 S HN 0.677 nan 8.310 nan 0.000 0.480 238 A N 2.676 125.357 122.820 -0.231 0.000 2.308 238 A HA 0.600 4.920 4.320 0.000 0.000 0.217 238 A C 1.481 178.991 177.584 -0.122 0.000 1.216 238 A CA 0.747 52.706 52.037 -0.129 0.000 0.864 238 A CB -1.373 17.610 19.000 -0.029 0.000 0.902 238 A HN 2.004 nan 8.150 nan 0.000 0.499 239 G N -0.093 108.577 108.800 -0.218 0.000 2.611 239 G HA2 -0.370 3.590 3.960 0.000 0.000 0.301 239 G HA3 -0.370 3.590 3.960 0.000 0.000 0.301 239 G C 0.534 175.283 174.900 -0.251 0.000 1.233 239 G CA 0.689 45.642 45.100 -0.245 0.000 0.993 239 G HN 0.468 nan 8.290 nan 0.000 0.553 240 F N 1.471 121.378 119.950 -0.072 0.000 2.546 240 F HA 0.159 4.686 4.527 0.000 0.000 0.298 240 F C 2.530 178.353 175.800 0.039 0.000 1.120 240 F CA 1.700 59.631 58.000 -0.114 0.000 1.456 240 F CB -0.064 38.933 39.000 -0.005 0.000 1.088 240 F HN 0.216 nan 8.300 nan 0.000 0.572 241 K N -0.489 120.029 120.400 0.195 0.000 2.487 241 K HA -0.050 4.270 4.320 0.000 0.000 0.192 241 K C 0.289 176.967 176.600 0.130 0.000 1.027 241 K CA 0.195 56.584 56.287 0.169 0.000 1.054 241 K CB -0.156 32.423 32.500 0.131 0.000 0.824 241 K HN -0.064 nan 8.250 nan 0.000 0.510 242 D N 1.461 121.910 120.400 0.082 0.000 2.352 242 D HA -0.047 4.593 4.640 0.000 0.000 0.245 242 D C 0.889 177.232 176.300 0.071 0.000 1.224 242 D CA -0.010 54.042 54.000 0.087 0.000 0.879 242 D CB 0.871 41.699 40.800 0.046 0.000 1.057 242 D HN 0.172 nan 8.370 nan 0.000 0.491 243 Q N 3.118 122.968 119.800 0.082 0.000 2.291 243 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 243 Q C 1.138 177.081 176.000 -0.094 0.000 0.970 243 Q CA 0.913 56.731 55.803 0.025 0.000 0.876 243 Q CB -0.232 28.524 28.738 0.030 0.000 0.935 243 Q HN 0.343 nan 8.270 nan 0.000 0.455 244 V N 1.305 121.123 119.914 -0.160 0.000 2.346 244 V HA -0.063 4.057 4.120 0.000 0.000 0.244 244 V C 2.420 178.488 176.094 -0.043 0.000 1.037 244 V CA 1.926 64.071 62.300 -0.258 0.000 1.029 244 V CB -0.822 30.573 31.823 -0.713 0.000 0.663 244 V HN 0.561 nan 8.190 nan 0.000 0.454 245 G N -1.980 106.788 108.800 -0.055 0.000 2.426 245 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 245 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 245 G C 1.345 176.270 174.900 0.041 0.000 1.156 245 G CA 1.093 46.183 45.100 -0.018 0.000 0.802 245 G HN 0.535 nan 8.290 nan 0.000 0.534 246 c N 1.701 120.319 118.600 0.030 0.000 2.693 246 c HA 0.641 5.211 4.570 0.000 0.000 0.286 246 c C 1.727 175.990 174.090 0.289 0.000 1.277 246 c CA -0.733 55.644 56.329 0.080 0.000 1.705 246 c CB -1.033 41.432 42.510 -0.076 0.000 1.879 246 c HN 0.482 nan 8.230 nan 0.000 0.607 247 A N 1.387 124.330 122.820 0.204 0.000 2.899 247 A HA 0.476 4.796 4.320 0.000 0.000 0.287 247 A C 0.376 178.161 177.584 0.336 0.000 1.715 247 A CA 0.760 52.911 52.037 0.191 0.000 1.393 247 A CB -0.341 18.609 19.000 -0.083 0.000 1.070 247 A HN 0.442 nan 8.150 nan 0.000 0.587 248 T N -0.158 114.662 114.554 0.443 0.000 2.957 248 T HA 0.539 4.889 4.350 0.000 0.000 0.336 248 T C 0.569 175.561 174.700 0.486 0.000 1.462 248 T CA 0.347 62.749 62.100 0.505 0.000 1.073 248 T CB 1.294 70.533 68.868 0.618 0.000 1.319 248 T HN 0.832 nan 8.240 nan 0.000 0.485 249 A N 1.878 124.913 122.820 0.359 0.000 1.944 249 A HA 0.314 4.634 4.320 0.000 0.000 0.207 249 A C 2.197 179.924 177.584 0.239 0.000 1.265 249 A CA 1.149 53.316 52.037 0.216 0.000 0.712 249 A CB -0.553 18.485 19.000 0.064 0.000 0.915 249 A HN 0.715 nan 8.150 nan 0.000 0.470 250 S N -1.524 114.304 115.700 0.214 0.000 2.453 250 S HA 0.119 4.589 4.470 0.000 0.000 0.231 250 S C 0.360 174.757 174.600 -0.339 0.000 1.005 250 S CA 1.372 59.410 58.200 -0.270 0.000 0.949 250 S CB -0.279 62.465 63.200 -0.760 0.000 0.774 250 S HN 0.604 nan 8.310 nan 0.000 0.510 251 F N -4.056 116.025 119.950 0.219 0.000 1.550 251 F HA -0.121 4.406 4.527 0.000 0.000 0.449 251 F C 1.098 177.203 175.800 0.510 0.000 0.506 251 F CA -0.179 58.003 58.000 0.304 0.000 2.377 251 F CB -1.551 37.658 39.000 0.349 0.000 3.245 251 F HN 0.314 nan 8.300 nan 0.000 0.223 252 W N 2.747 124.297 121.300 0.417 0.000 2.378 252 W HA 0.410 5.070 4.660 0.000 0.000 0.313 252 W C 1.385 178.172 176.519 0.447 0.000 1.197 252 W CA 1.893 59.466 57.345 0.379 0.000 1.304 252 W CB -0.308 29.275 29.460 0.206 0.000 1.148 252 W HN 0.086 nan 8.180 nan 0.000 0.494 253 A N 0.862 123.970 122.820 0.479 0.000 2.548 253 A HA 0.330 4.650 4.320 0.000 0.000 0.247 253 A C 1.126 178.912 177.584 0.337 0.000 1.067 253 A CA 1.399 53.650 52.037 0.356 0.000 0.757 253 A CB -0.649 18.537 19.000 0.309 0.000 0.996 253 A HN 1.089 nan 8.150 nan 0.000 0.504 254 G N 0.631 109.541 108.800 0.183 0.000 2.199 254 G HA2 -0.381 3.579 3.960 0.000 0.000 0.254 254 G HA3 -0.381 3.579 3.960 0.000 0.000 0.254 254 G C 1.424 176.042 174.900 -0.469 0.000 0.982 254 G CA 0.875 45.980 45.100 0.010 0.000 0.632 254 G HN 2.221 nan 8.290 nan 0.000 0.529 255 c N 0.891 119.152 118.600 -0.565 0.000 2.419 255 c HA 0.141 4.711 4.570 0.000 0.000 0.283 255 c C 2.428 176.044 174.090 -0.790 0.000 1.373 255 c CA 1.394 57.149 56.329 -0.956 0.000 1.781 255 c CB -0.688 41.555 42.510 -0.445 0.000 1.886 255 c HN 0.637 nan 8.230 nan 0.000 0.520 256 D N 1.213 121.045 120.400 -0.946 0.000 2.269 256 D HA -0.078 4.562 4.640 0.000 0.000 0.208 256 D C 1.731 177.797 176.300 -0.390 0.000 0.963 256 D CA 1.103 54.542 54.000 -0.935 0.000 0.864 256 D CB -0.668 39.130 40.800 -1.669 0.000 0.936 256 D HN 0.520 nan 8.370 nan 0.000 0.505 257 S N -0.192 115.271 115.700 -0.395 0.000 2.631 257 S HA 0.329 4.799 4.470 0.000 0.000 0.217 257 S C 1.828 176.315 174.600 -0.188 0.000 0.958 257 S CA 0.192 58.224 58.200 -0.280 0.000 0.920 257 S CB 0.158 63.182 63.200 -0.293 0.000 0.776 257 S HN 0.468 nan 8.310 nan 0.000 0.517 258 A N 1.467 124.158 122.820 -0.214 0.000 1.978 258 A HA -0.001 4.319 4.320 0.000 0.000 0.220 258 A C 2.109 179.651 177.584 -0.070 0.000 1.170 258 A CA 1.673 53.608 52.037 -0.169 0.000 0.636 258 A CB -0.577 18.303 19.000 -0.201 0.000 0.810 258 A HN 0.548 nan 8.150 nan 0.000 0.448 259 A N -1.352 121.481 122.820 0.020 0.000 2.275 259 A HA 0.240 4.560 4.320 0.000 0.000 0.212 259 A C 1.053 178.619 177.584 -0.029 0.000 1.201 259 A CA 0.183 52.225 52.037 0.008 0.000 0.843 259 A CB -0.164 18.843 19.000 0.011 0.000 0.873 259 A HN 0.403 nan 8.150 nan 0.000 0.492 260 K N 0.475 120.858 120.400 -0.030 0.000 2.297 260 K HA 0.358 4.678 4.320 0.000 0.000 0.286 260 K C -1.285 175.203 176.600 -0.186 0.000 1.053 260 K CA -0.454 55.748 56.287 -0.141 0.000 0.940 260 K CB 0.134 32.367 32.500 -0.445 0.000 1.019 260 K HN 0.144 nan 8.250 nan 0.000 0.475 261 F N 2.673 122.625 119.950 0.003 0.000 2.495 261 F HA 0.096 4.623 4.527 -0.000 0.000 0.365 261 F C 1.333 177.071 175.800 -0.104 0.000 1.090 261 F CA 0.073 58.032 58.000 -0.069 0.000 1.235 261 F CB 0.984 39.924 39.000 -0.100 0.000 1.119 261 F HN 0.713 nan 8.300 nan 0.000 0.562 262 A N 2.047 124.915 122.820 0.080 0.000 1.897 262 A HA -0.035 4.285 4.320 0.000 0.000 0.215 262 A C 1.289 178.858 177.584 -0.025 0.000 1.181 262 A CA 0.473 52.507 52.037 -0.004 0.000 0.620 262 A CB -0.724 18.261 19.000 -0.026 0.000 0.821 262 A HN 0.602 nan 8.150 nan 0.000 0.443 263 S N 0.765 116.432 115.700 -0.056 0.000 2.563 263 S HA 0.203 4.673 4.470 0.000 0.000 0.294 263 S C 1.167 175.716 174.600 -0.086 0.000 1.279 263 S CA 0.664 58.795 58.200 -0.115 0.000 1.069 263 S CB 0.584 63.647 63.200 -0.228 0.000 0.828 263 S HN 0.672 nan 8.310 nan 0.000 0.497 264 T N -1.589 112.920 114.554 -0.075 0.000 3.134 264 T HA 0.149 4.499 4.350 0.000 0.000 0.260 264 T C 0.749 175.414 174.700 -0.058 0.000 1.027 264 T CA -0.299 61.769 62.100 -0.053 0.000 0.913 264 T CB -0.523 68.322 68.868 -0.038 0.000 1.046 264 T HN 0.683 nan 8.240 nan 0.000 0.553 265 T N 0.989 115.493 114.554 -0.083 0.000 2.855 265 T HA 0.163 4.513 4.350 0.000 0.000 0.322 265 T C 1.636 176.300 174.700 -0.060 0.000 1.088 265 T CA 0.112 62.166 62.100 -0.077 0.000 1.104 265 T CB 0.994 69.800 68.868 -0.103 0.000 0.996 265 T HN 0.323 nan 8.240 nan 0.000 0.549 266 S N 1.117 116.792 115.700 -0.042 0.000 2.474 266 S HA -0.166 4.304 4.470 0.000 0.000 0.235 266 S C 1.689 176.271 174.600 -0.029 0.000 0.997 266 S CA 0.570 58.753 58.200 -0.028 0.000 0.949 266 S CB -0.714 62.476 63.200 -0.017 0.000 0.766 266 S HN 0.888 nan 8.310 nan 0.000 0.517 267 N N 1.752 120.435 118.700 -0.029 0.000 2.512 267 N HA -0.047 4.693 4.740 0.000 0.000 0.183 267 N C 0.129 175.626 175.510 -0.022 0.000 1.073 267 N CA 0.387 53.433 53.050 -0.007 0.000 0.911 267 N CB -0.660 37.854 38.487 0.045 0.000 0.964 267 N HN 0.369 nan 8.380 nan 0.000 0.447 268 V N 2.358 122.238 119.914 -0.057 0.000 2.370 268 V HA 0.106 4.226 4.120 0.000 0.000 0.257 268 V C 1.082 177.122 176.094 -0.089 0.000 1.064 268 V CA -0.277 61.979 62.300 -0.073 0.000 0.975 268 V CB 0.889 32.669 31.823 -0.073 0.000 1.067 268 V HN 0.117 nan 8.190 nan 0.000 0.485 269 K N 3.382 123.649 120.400 -0.222 0.000 2.128 269 K HA 0.384 4.704 4.320 0.000 0.000 0.202 269 K C 0.655 177.242 176.600 -0.023 0.000 1.050 269 K CA 1.020 57.197 56.287 -0.182 0.000 0.966 269 K CB 0.402 32.672 32.500 -0.382 0.000 0.759 269 K HN 0.703 nan 8.250 nan 0.000 0.454 270 A N 1.181 124.016 122.820 0.024 0.000 2.555 270 A HA 0.485 4.805 4.320 0.000 0.000 0.297 270 A C -1.578 176.137 177.584 0.218 0.000 1.060 270 A CA -0.714 51.417 52.037 0.158 0.000 0.710 270 A CB 1.218 20.365 19.000 0.245 0.000 1.282 270 A HN 0.085 nan 8.150 nan 0.000 0.399 271 Q N 1.564 121.490 119.800 0.210 0.000 2.292 271 Q HA 0.663 5.003 4.340 0.000 0.000 0.270 271 Q C -1.424 174.723 176.000 0.246 0.000 1.024 271 Q CA -0.295 55.673 55.803 0.276 0.000 0.768 271 Q CB 2.579 31.516 28.738 0.332 0.000 1.250 271 Q HN 0.679 nan 8.270 nan 0.000 0.447 272 I N 1.884 122.541 120.570 0.146 0.000 2.533 272 I HA 0.269 4.439 4.170 0.000 0.000 0.290 272 I C -0.547 175.497 176.117 -0.122 0.000 1.056 272 I CA -0.938 60.392 61.300 0.050 0.000 1.057 272 I CB 2.013 40.020 38.000 0.013 0.000 1.240 272 I HN 0.463 nan 8.210 nan 0.000 0.423 273 N N 5.657 124.301 118.700 -0.093 0.000 2.415 273 N HA 0.166 4.906 4.740 0.000 0.000 0.246 273 N C 0.274 175.713 175.510 -0.118 0.000 1.078 273 N CA -0.235 52.693 53.050 -0.203 0.000 0.942 273 N CB 1.547 40.007 38.487 -0.045 0.000 1.140 273 N HN 0.519 nan 8.380 nan 0.000 0.501 274 V N 1.397 121.215 119.914 -0.160 0.000 3.444 274 V HA 0.475 4.595 4.120 0.000 0.000 0.308 274 V C 1.149 177.206 176.094 -0.060 0.000 1.371 274 V CA -0.398 61.837 62.300 -0.107 0.000 1.141 274 V CB -0.465 31.242 31.823 -0.193 0.000 1.037 274 V HN 0.458 nan 8.190 nan 0.000 0.433 275 G N 0.713 109.476 108.800 -0.062 0.000 2.353 275 G HA2 0.495 4.455 3.960 0.000 0.000 0.239 275 G HA3 0.495 4.455 3.960 0.000 0.000 0.239 275 G C -0.133 174.775 174.900 0.014 0.000 1.295 275 G CA 0.665 45.758 45.100 -0.011 0.000 0.884 275 G HN 1.334 nan 8.290 nan 0.000 0.537 276 A N 1.163 124.001 122.820 0.030 0.000 2.594 276 A HA 1.026 5.346 4.320 0.000 0.000 0.295 276 A C 0.450 178.073 177.584 0.065 0.000 1.071 276 A CA 0.495 52.550 52.037 0.030 0.000 0.685 276 A CB 1.193 20.170 19.000 -0.038 0.000 1.285 276 A HN 2.701 nan 8.150 nan 0.000 0.405 277 G N 0.041 108.890 108.800 0.081 0.000 2.568 277 G HA2 0.166 4.126 3.960 0.000 0.000 0.222 277 G HA3 0.166 4.126 3.960 0.000 0.000 0.222 277 G C 0.142 175.101 174.900 0.099 0.000 1.321 277 G CA -0.147 45.004 45.100 0.086 0.000 0.893 277 G HN 1.786 nan 8.290 nan 0.000 0.569 278 S N 1.328 117.086 115.700 0.096 0.000 2.564 278 S HA 0.432 4.902 4.470 0.000 0.000 0.278 278 S C 0.752 175.440 174.600 0.147 0.000 1.333 278 S CA -0.532 57.730 58.200 0.103 0.000 1.048 278 S CB 0.710 63.959 63.200 0.082 0.000 0.900 278 S HN 0.678 nan 8.310 nan 0.000 0.505 279 N N 1.749 120.556 118.700 0.179 0.000 2.344 279 N HA 0.188 4.928 4.740 0.000 0.000 0.236 279 N C 0.238 175.916 175.510 0.281 0.000 1.279 279 N CA 0.018 53.245 53.050 0.296 0.000 0.882 279 N CB 0.092 38.803 38.487 0.373 0.000 1.110 279 N HN 0.770 nan 8.380 nan 0.000 0.436 280 A N 0.698 123.758 122.820 0.401 0.000 2.483 280 A HA 0.141 4.461 4.320 0.000 0.000 0.238 280 A C 0.298 178.059 177.584 0.295 0.000 1.070 280 A CA 0.042 52.279 52.037 0.333 0.000 0.770 280 A CB -0.230 18.991 19.000 0.368 0.000 1.008 280 A HN 0.563 nan 8.150 nan 0.000 0.497 281 T N 2.699 117.343 114.554 0.150 0.000 2.867 281 T HA 0.122 4.472 4.350 0.000 0.000 0.297 281 T C 0.412 175.144 174.700 0.053 0.000 0.989 281 T CA 0.571 62.701 62.100 0.050 0.000 1.159 281 T CB 0.106 68.992 68.868 0.030 0.000 0.928 281 T HN 0.590 nan 8.240 nan 0.000 0.538 282 Q N 1.971 121.687 119.800 -0.141 0.000 2.837 282 Q HA 0.482 4.822 4.340 0.000 0.000 0.235 282 Q C -0.228 175.746 176.000 -0.044 0.000 1.348 282 Q CA -0.401 55.296 55.803 -0.177 0.000 0.990 282 Q CB 0.220 28.643 28.738 -0.526 0.000 1.570 282 Q HN 0.712 nan 8.270 nan 0.000 0.575 283 A N 1.780 124.636 122.820 0.059 0.000 2.515 283 A HA 0.402 4.722 4.320 0.000 0.000 0.298 283 A C -1.223 176.408 177.584 0.079 0.000 1.059 283 A CA -0.981 51.078 52.037 0.038 0.000 0.698 283 A CB 1.339 20.356 19.000 0.028 0.000 1.289 283 A HN 0.348 nan 8.150 nan 0.000 0.404 284 D N 1.000 121.371 120.400 -0.049 0.000 2.425 284 D HA 0.343 4.983 4.640 0.000 0.000 0.247 284 D C -1.060 175.161 176.300 -0.133 0.000 1.147 284 D CA 1.346 55.221 54.000 -0.208 0.000 0.879 284 D CB 0.570 40.874 40.800 -0.826 0.000 1.179 284 D HN 0.434 nan 8.370 nan 0.000 0.456 285 Y N 1.621 121.924 120.300 0.005 0.000 2.391 285 Y HA 0.218 4.768 4.550 0.000 0.000 0.341 285 Y C -0.980 175.121 175.900 0.336 0.000 0.965 285 Y CA -1.017 57.145 58.100 0.104 0.000 1.067 285 Y CB 1.534 40.013 38.460 0.032 0.000 1.199 285 Y HN 0.129 nan 8.280 nan 0.000 0.450 286 D N 4.683 124.819 120.400 -0.440 0.000 2.329 286 D HA 0.071 4.711 4.640 0.000 0.000 0.232 286 D C -0.014 176.019 176.300 -0.445 0.000 1.088 286 D CA -0.275 53.630 54.000 -0.158 0.000 0.835 286 D CB 0.640 41.425 40.800 -0.026 0.000 1.078 286 D HN 0.775 nan 8.370 nan 0.000 0.495 287 W N 3.133 124.351 121.300 -0.136 0.000 2.468 287 W HA -0.068 4.592 4.660 -0.000 0.000 0.262 287 W C 2.251 178.719 176.519 -0.085 0.000 1.241 287 W CA 0.755 58.102 57.345 0.003 0.000 1.232 287 W CB -0.239 29.264 29.460 0.071 0.000 1.124 287 W HN 0.644 nan 8.180 nan 0.000 0.597 288 A N 0.207 123.060 122.820 0.055 0.000 1.997 288 A HA -0.248 4.072 4.320 0.000 0.000 0.221 288 A C 1.489 179.064 177.584 -0.015 0.000 1.172 288 A CA 2.154 54.181 52.037 -0.017 0.000 0.645 288 A CB -0.612 18.368 19.000 -0.032 0.000 0.813 288 A HN 0.155 nan 8.150 nan 0.000 0.454 289 D N -0.898 119.452 120.400 -0.083 0.000 2.349 289 D HA 0.371 5.011 4.640 0.000 0.000 0.224 289 D C 1.124 177.447 176.300 0.038 0.000 1.029 289 D CA 1.268 55.238 54.000 -0.051 0.000 0.879 289 D CB -0.064 40.651 40.800 -0.142 0.000 0.906 289 D HN 0.704 nan 8.370 nan 0.000 0.528 290 G N 0.759 109.600 108.800 0.069 0.000 2.566 290 G HA2 -0.220 3.740 3.960 0.000 0.000 0.599 290 G HA3 -0.220 3.740 3.960 0.000 0.000 0.599 290 G C -0.384 174.479 174.900 -0.061 0.000 1.292 290 G CA -0.453 44.696 45.100 0.082 0.000 0.922 290 G HN 0.175 nan 8.290 nan 0.000 0.514 291 M N 2.166 121.666 119.600 -0.167 0.000 2.238 291 M HA 0.391 4.871 4.480 0.000 0.000 0.350 291 M C -1.150 174.811 176.300 -0.565 0.000 1.321 291 M CA -1.003 53.940 55.300 -0.595 0.000 1.097 291 M CB 0.527 33.017 32.600 -0.183 0.000 1.713 291 M HN 0.598 nan 8.290 nan 0.000 0.455 296 G N -0.011 108.802 108.800 0.022 0.000 2.552 296 G HA2 0.434 4.394 3.960 0.000 0.000 0.265 296 G HA3 0.434 4.394 3.960 0.000 0.000 0.265 296 G C 1.327 176.283 174.900 0.093 0.000 1.234 296 G CA 1.133 46.270 45.100 0.062 0.000 0.944 296 G HN 2.827 nan 8.290 nan 0.000 0.568 297 G N -2.896 105.977 108.800 0.123 0.000 2.712 297 G HA2 0.412 4.372 3.960 0.000 0.000 0.683 297 G HA3 0.412 4.372 3.960 0.000 0.000 0.683 297 G C 1.319 176.302 174.900 0.138 0.000 1.320 297 G CA 0.813 46.000 45.100 0.145 0.000 0.847 297 G HN 2.354 nan 8.290 nan 0.000 0.553 298 G N -1.076 107.809 108.800 0.142 0.000 2.448 298 G HA2 0.088 4.048 3.960 0.000 0.000 0.218 298 G HA3 0.088 4.048 3.960 0.000 0.000 0.218 298 G C 1.180 176.150 174.900 0.117 0.000 1.135 298 G CA 1.753 46.924 45.100 0.118 0.000 0.784 298 G HN 0.688 nan 8.290 nan 0.000 0.543 299 D N 0.480 120.983 120.400 0.171 0.000 2.178 299 D HA -0.078 4.562 4.640 0.000 0.000 0.202 299 D C 2.707 179.049 176.300 0.071 0.000 0.974 299 D CA 1.709 55.806 54.000 0.163 0.000 0.841 299 D CB -0.182 40.847 40.800 0.381 0.000 0.953 299 D HN 0.487 nan 8.370 nan 0.000 0.478 300 T N -2.761 111.865 114.554 0.120 0.000 3.069 300 T HA 0.064 4.414 4.350 0.000 0.000 0.252 300 T C 1.150 175.882 174.700 0.054 0.000 1.053 300 T CA 0.240 62.389 62.100 0.081 0.000 0.964 300 T CB 0.001 68.955 68.868 0.142 0.000 1.005 300 T HN 0.035 nan 8.240 nan 0.000 0.532 301 T N 0.121 114.710 114.554 0.058 0.000 3.293 301 T HA 0.284 4.634 4.350 0.000 0.000 0.276 301 T C 0.245 174.970 174.700 0.041 0.000 1.003 301 T CA -0.725 61.404 62.100 0.049 0.000 0.916 301 T CB -0.553 68.352 68.868 0.062 0.000 1.134 301 T HN 0.246 nan 8.240 nan 0.000 0.530 302 N N 0.623 119.338 118.700 0.025 0.000 2.735 302 N HA -0.124 4.616 4.740 0.000 0.000 0.248 302 N C 0.517 176.049 175.510 0.037 0.000 1.083 302 N CA 1.109 54.171 53.050 0.020 0.000 0.703 302 N CB -1.377 37.123 38.487 0.022 0.000 1.005 302 N HN 0.808 nan 8.380 nan 0.000 0.550 303 G N -1.329 107.496 108.800 0.041 0.000 3.302 303 G HA2 0.694 4.654 3.960 0.000 0.000 0.170 303 G HA3 0.694 4.654 3.960 0.000 0.000 0.170 303 G C -0.816 174.106 174.900 0.036 0.000 1.119 303 G CA -0.102 45.024 45.100 0.043 0.000 0.826 303 G HN 0.114 nan 8.290 nan 0.000 0.646 304 V N 0.978 120.918 119.914 0.044 0.000 2.488 304 V HA 0.686 4.806 4.120 0.000 0.000 0.293 304 V C 0.583 176.721 176.094 0.073 0.000 1.027 304 V CA 0.064 62.393 62.300 0.049 0.000 0.862 304 V CB 0.777 32.616 31.823 0.027 0.000 1.008 304 V HN 1.039 nan 8.190 nan 0.000 0.428 305 G N 1.257 110.129 108.800 0.119 0.000 3.135 305 G HA2 0.323 4.283 3.960 0.000 0.000 0.159 305 G HA3 0.323 4.283 3.960 0.000 0.000 0.159 305 G C 0.612 175.626 174.900 0.190 0.000 1.244 305 G CA 0.086 45.283 45.100 0.163 0.000 0.965 305 G HN 0.694 nan 8.290 nan 0.000 0.599 306 H N -0.856 118.297 119.070 0.138 0.000 2.289 306 H HA -0.062 4.494 4.556 0.000 0.000 0.296 306 H C 2.197 177.608 175.328 0.138 0.000 1.091 306 H CA 2.374 58.458 56.048 0.060 0.000 1.274 306 H CB -0.235 29.504 29.762 -0.038 0.000 1.364 306 H HN 0.309 nan 8.280 nan 0.000 0.490 307 F N 0.005 120.151 119.950 0.327 0.000 2.187 307 F HA 0.050 4.576 4.527 -0.000 0.000 0.295 307 F C 2.681 178.497 175.800 0.026 0.000 1.091 307 F CA 1.003 59.150 58.000 0.244 0.000 1.308 307 F CB -0.182 39.053 39.000 0.391 0.000 1.030 307 F HN 0.017 nan 8.300 nan 0.000 0.487 308 R N -0.416 120.212 120.500 0.214 0.000 2.189 308 R HA -0.098 4.242 4.340 0.000 0.000 0.223 308 R C 1.952 178.253 176.300 0.001 0.000 1.092 308 R CA 1.463 57.606 56.100 0.072 0.000 0.989 308 R CB -0.731 29.608 30.300 0.064 0.000 0.876 308 R HN 0.191 nan 8.270 nan 0.000 0.457 309 T N 0.917 115.468 114.554 -0.005 0.000 2.778 309 T HA -0.218 4.132 4.350 0.000 0.000 0.269 309 T C 1.642 176.285 174.700 -0.095 0.000 1.050 309 T CA 1.552 63.619 62.100 -0.056 0.000 1.137 309 T CB -0.006 68.832 68.868 -0.048 0.000 0.860 309 T HN 0.347 nan 8.240 nan 0.000 0.468 310 K N 0.214 120.508 120.400 -0.177 0.000 2.063 310 K HA -0.025 4.295 4.320 0.000 0.000 0.204 310 K C 2.396 178.882 176.600 -0.190 0.000 1.039 310 K CA 1.196 57.336 56.287 -0.244 0.000 0.957 310 K CB -0.272 31.885 32.500 -0.572 0.000 0.764 310 K HN 0.103 nan 8.250 nan 0.000 0.447 311 T N 1.527 115.992 114.554 -0.148 0.000 2.788 311 T HA -0.072 4.278 4.350 0.000 0.000 0.268 311 T C 1.290 175.932 174.700 -0.097 0.000 1.044 311 T CA 1.594 63.624 62.100 -0.117 0.000 1.139 311 T CB -0.218 68.620 68.868 -0.049 0.000 0.867 311 T HN 0.278 nan 8.240 nan 0.000 0.454 312 N N 0.532 119.204 118.700 -0.047 0.000 2.336 312 N HA 0.039 4.779 4.740 0.000 0.000 0.189 312 N C 1.314 176.871 175.510 0.078 0.000 1.113 312 N CA 0.495 53.555 53.050 0.017 0.000 0.858 312 N CB 0.240 38.769 38.487 0.070 0.000 0.970 312 N HN 0.516 nan 8.380 nan 0.000 0.471 313 T N -4.178 110.354 114.554 -0.037 0.000 3.214 313 T HA 0.271 4.621 4.350 0.000 0.000 0.264 313 T C 1.748 176.383 174.700 -0.108 0.000 1.012 313 T CA -0.140 61.900 62.100 -0.101 0.000 0.901 313 T CB 0.221 68.944 68.868 -0.242 0.000 1.070 313 T HN 0.036 nan 8.240 nan 0.000 0.561 314 G N 1.955 110.692 108.800 -0.105 0.000 2.505 314 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 314 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 314 G C 1.716 176.568 174.900 -0.081 0.000 1.145 314 G CA 0.785 45.798 45.100 -0.145 0.000 0.761 314 G HN 0.751 nan 8.290 nan 0.000 0.571 315 A N 0.262 123.085 122.820 0.005 0.000 2.015 315 A HA 0.137 4.457 4.320 0.000 0.000 0.219 315 A C 2.374 179.973 177.584 0.026 0.000 1.163 315 A CA 1.209 53.273 52.037 0.045 0.000 0.646 315 A CB -0.215 18.864 19.000 0.131 0.000 0.806 315 A HN 0.439 nan 8.150 nan 0.000 0.448 316 I N -0.771 119.781 120.570 -0.031 0.000 2.296 316 I HA -0.143 4.027 4.170 0.000 0.000 0.242 316 I C 2.207 178.270 176.117 -0.090 0.000 1.087 316 I CA 0.896 62.146 61.300 -0.084 0.000 1.393 316 I CB -0.418 37.453 38.000 -0.214 0.000 1.093 316 I HN 0.219 nan 8.210 nan 0.000 0.421 317 I N 1.461 121.964 120.570 -0.112 0.000 2.151 317 I HA -0.364 3.806 4.170 0.000 0.000 0.243 317 I C 2.787 178.838 176.117 -0.109 0.000 1.080 317 I CA 1.902 63.132 61.300 -0.117 0.000 1.339 317 I CB -0.511 37.421 38.000 -0.113 0.000 1.039 317 I HN 0.390 nan 8.210 nan 0.000 0.409 318 Q N 1.288 121.039 119.800 -0.082 0.000 2.124 318 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 318 Q C 2.100 178.100 176.000 0.000 0.000 0.977 318 Q CA 1.765 57.550 55.803 -0.030 0.000 0.850 318 Q CB -0.626 28.105 28.738 -0.012 0.000 0.901 318 Q HN 0.411 nan 8.270 nan 0.000 0.429 319 R N -0.027 120.461 120.500 -0.019 0.000 2.073 319 R HA 0.030 4.370 4.340 0.000 0.000 0.229 319 R C 2.173 178.449 176.300 -0.039 0.000 1.120 319 R CA 1.511 57.609 56.100 -0.003 0.000 0.967 319 R CB -0.160 30.149 30.300 0.015 0.000 0.862 319 R HN 0.379 nan 8.270 nan 0.000 0.436 320 M N 0.349 119.868 119.600 -0.136 0.000 2.108 320 M HA -0.195 4.285 4.480 0.000 0.000 0.261 320 M C 2.131 178.207 176.300 -0.374 0.000 1.066 320 M CA 1.687 56.755 55.300 -0.386 0.000 1.107 320 M CB -0.217 31.969 32.600 -0.690 0.000 1.356 320 M HN 0.198 nan 8.290 nan 0.000 0.406 321 L N -0.514 120.593 121.223 -0.192 0.000 2.072 321 L HA -0.152 4.188 4.340 0.000 0.000 0.205 321 L C 2.125 179.035 176.870 0.066 0.000 1.079 321 L CA 0.998 55.818 54.840 -0.034 0.000 0.752 321 L CB -0.398 41.701 42.059 0.067 0.000 0.906 321 L HN 0.317 nan 8.230 nan 0.000 0.436 322 L N -1.137 120.130 121.223 0.073 0.000 2.529 322 L HA 0.082 4.422 4.340 0.000 0.000 0.223 322 L C 1.004 177.907 176.870 0.055 0.000 1.113 322 L CA 0.135 55.023 54.840 0.079 0.000 0.861 322 L CB -0.054 42.056 42.059 0.086 0.000 1.012 322 L HN 0.373 nan 8.230 nan 0.000 0.461 323 T N -5.519 109.070 114.554 0.057 0.000 2.864 323 T HA 0.226 4.576 4.350 0.000 0.000 0.289 323 T C 0.666 175.427 174.700 0.102 0.000 1.082 323 T CA -0.081 62.059 62.100 0.067 0.000 1.009 323 T CB 1.626 70.530 68.868 0.060 0.000 1.234 323 T HN 0.006 nan 8.240 nan 0.000 0.526 324 T N -0.986 113.626 114.554 0.097 0.000 3.324 324 T HA 0.202 4.552 4.350 0.000 0.000 0.250 324 T C 1.264 176.040 174.700 0.126 0.000 1.059 324 T CA -0.240 61.929 62.100 0.115 0.000 0.951 324 T CB -2.234 66.683 68.868 0.081 0.000 1.030 324 T HN 1.020 nan 8.240 nan 0.000 0.576 325 c N 2.560 121.243 118.600 0.138 0.000 2.641 325 c HA 0.570 5.140 4.570 0.000 0.000 0.412 325 c C 0.882 175.073 174.090 0.170 0.000 1.312 325 c CA -0.464 55.947 56.329 0.136 0.000 1.838 325 c CB -0.796 41.791 42.510 0.129 0.000 2.682 325 c HN 0.697 nan 8.230 nan 0.000 0.627 326 T N 0.633 115.262 114.554 0.126 0.000 2.901 326 T HA 0.789 5.139 4.350 0.000 0.000 0.293 326 T C 0.477 175.241 174.700 0.106 0.000 1.084 326 T CA 0.477 62.646 62.100 0.115 0.000 1.008 326 T CB 1.039 69.950 68.868 0.072 0.000 1.170 326 T HN 2.819 nan 8.240 nan 0.000 0.509 327 G N 0.596 109.458 108.800 0.104 0.000 2.601 327 G HA2 -0.225 3.735 3.960 0.000 0.000 0.261 327 G HA3 -0.225 3.735 3.960 0.000 0.000 0.261 327 G C 0.635 175.596 174.900 0.102 0.000 1.289 327 G CA 0.149 45.306 45.100 0.095 0.000 0.920 327 G HN 1.051 nan 8.290 nan 0.000 0.571 328 L N 0.195 121.471 121.223 0.088 0.000 2.353 328 L HA 0.006 4.346 4.340 0.000 0.000 0.220 328 L C 2.463 179.383 176.870 0.084 0.000 1.133 328 L CA 1.700 56.591 54.840 0.084 0.000 0.798 328 L CB -0.355 41.752 42.059 0.080 0.000 0.922 328 L HN 0.723 nan 8.230 nan 0.000 0.445 329 D N -0.697 119.753 120.400 0.082 0.000 2.221 329 D HA -0.206 4.434 4.640 0.000 0.000 0.204 329 D C 2.127 178.477 176.300 0.084 0.000 0.982 329 D CA 0.996 55.044 54.000 0.079 0.000 0.857 329 D CB 0.020 40.863 40.800 0.073 0.000 0.934 329 D HN 0.319 nan 8.370 nan 0.000 0.475 330 c N -0.014 118.645 118.600 0.098 0.000 2.409 330 c HA 0.095 4.665 4.570 0.000 0.000 0.284 330 c C 2.303 176.428 174.090 0.058 0.000 1.354 330 c CA 0.925 57.311 56.329 0.094 0.000 1.787 330 c CB -1.236 41.361 42.510 0.145 0.000 1.900 330 c HN 0.468 nan 8.230 nan 0.000 0.520 331 A N -0.420 122.438 122.820 0.063 0.000 2.460 331 A HA 0.592 4.912 4.320 0.000 0.000 0.258 331 A C 1.912 179.570 177.584 0.124 0.000 1.300 331 A CA 0.777 52.854 52.037 0.068 0.000 0.913 331 A CB -0.308 18.712 19.000 0.035 0.000 1.031 331 A HN 0.429 nan 8.150 nan 0.000 0.512 332 A N 0.452 123.329 122.820 0.095 0.000 1.978 332 A HA -0.144 4.176 4.320 0.000 0.000 0.220 332 A C 1.603 179.242 177.584 0.091 0.000 1.170 332 A CA 1.552 53.641 52.037 0.087 0.000 0.636 332 A CB -0.191 18.850 19.000 0.067 0.000 0.810 332 A HN 0.453 nan 8.150 nan 0.000 0.448 333 E N -2.052 118.206 120.200 0.097 0.000 2.465 333 E HA 0.058 4.408 4.350 0.000 0.000 0.191 333 E C -0.785 175.889 176.600 0.125 0.000 1.053 333 E CA -0.090 56.361 56.400 0.086 0.000 0.869 333 E CB 0.013 29.751 29.700 0.063 0.000 0.977 333 E HN 0.695 nan 8.360 nan 0.000 0.483 334 Y N 1.535 121.839 120.300 0.006 0.000 2.356 334 Y HA 0.170 4.720 4.550 -0.000 0.000 0.334 334 Y C 0.558 176.469 175.900 0.018 0.000 0.958 334 Y CA -0.329 57.770 58.100 -0.001 0.000 1.196 334 Y CB 0.998 39.450 38.460 -0.013 0.000 1.137 334 Y HN -0.125 nan 8.280 nan 0.000 0.485 335 T N -1.259 113.120 114.554 -0.293 0.000 3.170 335 T HA 0.038 4.388 4.350 0.000 0.000 0.288 335 T C 0.798 175.349 174.700 -0.248 0.000 0.992 335 T CA 0.391 62.381 62.100 -0.183 0.000 0.909 335 T CB -0.390 68.452 68.868 -0.042 0.000 1.133 335 T HN 0.603 nan 8.240 nan 0.000 0.530 336 T N -0.917 113.256 114.554 -0.635 0.000 3.235 336 T HA 0.599 4.949 4.350 0.000 0.000 0.251 336 T C 0.841 175.255 174.700 -0.476 0.000 1.060 336 T CA 0.016 61.872 62.100 -0.407 0.000 0.949 336 T CB 0.106 68.768 68.868 -0.344 0.000 1.020 336 T HN 0.709 nan 8.240 nan 0.000 0.564 337 G N 1.472 109.852 108.800 -0.700 0.000 2.523 337 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 337 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 337 G C -3.382 171.087 174.900 -0.719 0.000 1.450 337 G CA -1.209 43.372 45.100 -0.864 0.000 0.790 337 G HN -0.008 nan 8.290 nan 0.000 0.496 338 P HA 0.366 nan 4.420 nan 0.000 0.272 338 P C -1.065 176.251 177.300 0.027 0.000 1.240 338 P CA -0.074 62.914 63.100 -0.187 0.000 0.791 338 P CB 0.906 32.546 31.700 -0.099 0.000 0.978 339 K N -0.283 120.165 120.400 0.080 0.000 2.571 339 K HA 0.819 5.139 4.320 0.000 0.000 0.252 339 K C -1.724 174.923 176.600 0.078 0.000 0.956 339 K CA -0.996 55.339 56.287 0.081 0.000 0.822 339 K CB 1.841 34.418 32.500 0.129 0.000 1.286 339 K HN 0.457 nan 8.250 nan 0.000 0.439 340 A N 1.619 124.478 122.820 0.065 0.000 2.556 340 A HA 0.832 5.152 4.320 0.000 0.000 0.294 340 A C -0.967 176.675 177.584 0.097 0.000 1.091 340 A CA -0.714 51.373 52.037 0.084 0.000 0.704 340 A CB 1.597 20.652 19.000 0.091 0.000 1.300 340 A HN 0.949 nan 8.150 nan 0.000 0.406 341 A N 0.467 123.349 122.820 0.104 0.000 2.540 341 A HA 0.456 4.776 4.320 0.000 0.000 0.239 341 A C -0.298 177.392 177.584 0.177 0.000 1.061 341 A CA 0.524 52.634 52.037 0.122 0.000 0.758 341 A CB -0.302 18.752 19.000 0.090 0.000 0.991 341 A HN 1.396 nan 8.150 nan 0.000 0.502 342 Y N 0.000 120.312 120.300 0.020 0.000 2.660 342 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 342 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 342 Y CB 0.000 38.457 38.460 -0.006 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758