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 2q1h_1_A DATA FIRST_RESID 0 DATA SEQUENCE FLISILEAIE PEVVYAGYDN SQPDTTNYLL SSLNRLAGKQ MVSVVKWAKA DATA SEQUENCE LPGFRNLHLD DQMTLIQYSW MSLMAFSLGW RSYKHTNGQM LYFAPDLIFN DATA SEQUENCE EERMQQSAMY DLCQGMRQIS QEFVRLQVTY EEFLCMKVLL LLSTVPKDGL DATA SEQUENCE KSQASFDEMR MNYIKELRRA IAXXXNNSSQ NWQRFYQLTK LLDSMHDLVG DATA SEQUENCE GLLQFCFYTF VQSQALSVEF PEMLVEIISD QLPKVMAGMA KPLLFHK 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.801 175.800 0.001 0.000 0.967 0 F CA 0.000 58.000 58.000 0.000 0.000 1.383 0 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 1 L N 1.350 122.598 121.223 0.042 0.000 2.046 1 L HA -0.007 4.325 4.340 -0.012 0.000 0.208 1 L C 2.129 178.971 176.870 -0.047 0.000 1.077 1 L CA 2.339 57.149 54.840 -0.050 0.000 0.747 1 L CB -0.960 41.075 42.059 -0.041 0.000 0.896 1 L HN 0.381 nan 8.230 nan 0.000 0.432 2 I N -0.641 119.921 120.570 -0.013 0.000 2.252 2 I HA -0.232 3.931 4.170 -0.012 0.000 0.245 2 I C 2.636 178.723 176.117 -0.050 0.000 1.102 2 I CA 1.755 63.043 61.300 -0.019 0.000 1.385 2 I CB -0.547 37.452 38.000 -0.003 0.000 1.064 2 I HN 0.519 nan 8.210 nan 0.000 0.414 3 S N 0.340 116.005 115.700 -0.059 0.000 2.399 3 S HA -0.163 4.300 4.470 -0.012 0.000 0.231 3 S C 2.104 176.625 174.600 -0.132 0.000 1.022 3 S CA 1.546 59.704 58.200 -0.070 0.000 0.983 3 S CB -1.105 62.063 63.200 -0.053 0.000 0.803 3 S HN 0.555 nan 8.310 nan 0.000 0.480 4 I N 1.236 121.673 120.570 -0.221 0.000 2.353 4 I HA -0.082 4.081 4.170 -0.012 0.000 0.248 4 I C 2.353 178.419 176.117 -0.084 0.000 1.119 4 I CA 0.946 62.121 61.300 -0.208 0.000 1.417 4 I CB -0.365 37.473 38.000 -0.271 0.000 1.078 4 I HN 0.281 nan 8.210 nan 0.000 0.421 5 L N 0.317 121.508 121.223 -0.053 0.000 2.083 5 L HA -0.203 4.130 4.340 -0.012 0.000 0.209 5 L C 2.404 179.279 176.870 0.007 0.000 1.083 5 L CA 1.460 56.296 54.840 -0.006 0.000 0.752 5 L CB -0.606 41.436 42.059 -0.028 0.000 0.899 5 L HN 0.278 nan 8.230 nan 0.000 0.433 6 E N 0.112 120.302 120.200 -0.018 0.000 2.150 6 E HA -0.179 4.164 4.350 -0.012 0.000 0.193 6 E C 2.280 178.933 176.600 0.088 0.000 0.985 6 E CA 1.050 57.481 56.400 0.052 0.000 0.814 6 E CB -0.058 29.692 29.700 0.083 0.000 0.752 6 E HN 0.495 nan 8.360 nan 0.000 0.466 7 A N 1.439 124.283 122.820 0.041 0.000 1.929 7 A HA -0.089 4.224 4.320 -0.012 0.000 0.216 7 A C 2.157 179.781 177.584 0.066 0.000 1.176 7 A CA 0.884 52.945 52.037 0.041 0.000 0.628 7 A CB -0.528 18.469 19.000 -0.006 0.000 0.816 7 A HN 0.377 nan 8.150 nan 0.000 0.444 8 I N -2.681 117.938 120.570 0.082 0.000 3.793 8 I HA 0.219 4.381 4.170 -0.012 0.000 0.315 8 I C 0.487 176.766 176.117 0.270 0.000 1.275 8 I CA -0.101 61.282 61.300 0.139 0.000 1.214 8 I CB -0.171 37.878 38.000 0.081 0.000 1.018 8 I HN 0.071 nan 8.210 nan 0.000 0.439 9 E N 3.941 124.269 120.200 0.214 0.000 2.415 9 E HA 0.193 4.536 4.350 -0.012 0.000 0.260 9 E C -2.135 174.533 176.600 0.113 0.000 1.016 9 E CA -1.751 54.745 56.400 0.160 0.000 0.924 9 E CB 0.184 29.979 29.700 0.158 0.000 0.961 9 E HN 0.235 nan 8.360 nan 0.000 0.459 10 P HA -0.008 nan 4.420 nan 0.000 0.266 10 P C -0.760 176.568 177.300 0.045 0.000 1.193 10 P CA -0.031 63.095 63.100 0.043 0.000 0.770 10 P CB 0.527 32.218 31.700 -0.016 0.000 0.836 11 E N 1.645 121.872 120.200 0.045 0.000 2.371 11 E HA 0.162 4.505 4.350 -0.012 0.000 0.257 11 E C -0.602 175.999 176.600 0.001 0.000 1.134 11 E CA -0.618 55.802 56.400 0.033 0.000 0.919 11 E CB 0.479 30.202 29.700 0.038 0.000 1.025 11 E HN 0.103 nan 8.360 nan 0.000 0.438 12 V N 3.438 123.332 119.914 -0.033 0.000 2.694 12 V HA 0.071 4.184 4.120 -0.012 0.000 0.306 12 V C -0.481 175.504 176.094 -0.182 0.000 1.054 12 V CA 0.095 62.332 62.300 -0.105 0.000 1.161 12 V CB 0.596 32.313 31.823 -0.176 0.000 0.916 12 V HN 0.453 nan 8.190 nan 0.000 0.490 13 V N 8.038 127.864 119.914 -0.147 0.000 2.398 13 V HA 0.414 4.526 4.120 -0.012 0.000 0.286 13 V C -0.552 175.459 176.094 -0.137 0.000 1.026 13 V CA -0.603 61.641 62.300 -0.094 0.000 0.868 13 V CB 1.394 33.218 31.823 0.002 0.000 0.982 13 V HN 0.802 nan 8.190 nan 0.000 0.443 14 Y N 2.080 122.404 120.300 0.040 0.000 2.316 14 Y HA 0.495 5.037 4.550 -0.012 0.000 0.324 14 Y C 1.252 177.167 175.900 0.026 0.000 1.267 14 Y CA 0.112 58.229 58.100 0.027 0.000 1.311 14 Y CB 1.376 39.854 38.460 0.031 0.000 1.267 14 Y HN 0.644 nan 8.280 nan 0.000 0.516 15 A N 1.358 124.301 122.820 0.205 0.000 2.021 15 A HA 0.294 4.607 4.320 -0.012 0.000 0.216 15 A C 1.771 179.435 177.584 0.133 0.000 1.163 15 A CA 0.822 52.932 52.037 0.122 0.000 0.676 15 A CB -1.011 18.033 19.000 0.074 0.000 0.818 15 A HN 1.457 nan 8.150 nan 0.000 0.453 16 G N -1.963 106.931 108.800 0.158 0.000 2.160 16 G HA2 -0.317 3.635 3.960 -0.012 0.000 0.244 16 G HA3 -0.317 3.635 3.960 -0.012 0.000 0.244 16 G C 0.027 175.004 174.900 0.129 0.000 1.022 16 G CA 0.292 45.454 45.100 0.104 0.000 0.741 16 G HN 1.005 nan 8.290 nan 0.000 0.508 17 Y N 1.291 121.610 120.300 0.032 0.000 2.497 17 Y HA 0.456 4.999 4.550 -0.012 0.000 0.334 17 Y C 0.244 176.202 175.900 0.098 0.000 1.199 17 Y CA -0.258 57.870 58.100 0.046 0.000 1.425 17 Y CB 1.077 39.550 38.460 0.021 0.000 1.291 17 Y HN 0.148 nan 8.280 nan 0.000 0.562 18 D N 4.880 124.992 120.400 -0.481 0.000 2.473 18 D HA 0.071 4.703 4.640 -0.012 0.000 0.226 18 D C 0.196 176.082 176.300 -0.690 0.000 1.089 18 D CA -0.296 53.466 54.000 -0.396 0.000 0.883 18 D CB 0.224 40.922 40.800 -0.170 0.000 1.029 18 D HN 0.733 nan 8.370 nan 0.000 0.517 19 N N 1.633 120.034 118.700 -0.499 0.000 2.573 19 N HA -0.161 4.571 4.740 -0.012 0.000 0.187 19 N C 1.370 176.805 175.510 -0.126 0.000 1.107 19 N CA 1.113 54.032 53.050 -0.218 0.000 0.918 19 N CB 0.207 38.751 38.487 0.096 0.000 0.966 19 N HN 0.324 nan 8.380 nan 0.000 0.448 20 S N -1.615 113.986 115.700 -0.165 0.000 2.527 20 S HA 0.060 4.522 4.470 -0.012 0.000 0.222 20 S C 0.524 175.026 174.600 -0.164 0.000 0.985 20 S CA -0.017 58.108 58.200 -0.125 0.000 0.921 20 S CB -0.002 63.131 63.200 -0.111 0.000 0.772 20 S HN 0.100 nan 8.310 nan 0.000 0.529 21 Q N 2.126 121.769 119.800 -0.262 0.000 2.230 21 Q HA 0.505 4.837 4.340 -0.012 0.000 0.248 21 Q C -2.758 173.110 176.000 -0.220 0.000 0.915 21 Q CA -2.420 53.163 55.803 -0.367 0.000 0.900 21 Q CB 0.312 28.540 28.738 -0.850 0.000 1.229 21 Q HN 0.187 nan 8.270 nan 0.000 0.439 22 P HA 0.016 nan 4.420 nan 0.000 0.268 22 P C -0.684 176.654 177.300 0.063 0.000 1.205 22 P CA -0.009 63.066 63.100 -0.042 0.000 0.771 22 P CB 0.469 32.141 31.700 -0.048 0.000 0.858 23 D N 1.616 122.090 120.400 0.123 0.000 2.608 23 D HA 0.057 4.690 4.640 -0.012 0.000 0.224 23 D C 0.558 176.933 176.300 0.126 0.000 1.123 23 D CA 0.288 54.401 54.000 0.188 0.000 1.030 23 D CB -0.428 40.435 40.800 0.105 0.000 1.093 23 D HN 0.322 nan 8.370 nan 0.000 0.497 24 T N -2.793 111.856 114.554 0.159 0.000 2.847 24 T HA 0.165 4.507 4.350 -0.012 0.000 0.279 24 T C 1.653 176.434 174.700 0.134 0.000 0.984 24 T CA -0.539 61.632 62.100 0.119 0.000 0.988 24 T CB 1.341 70.274 68.868 0.108 0.000 1.040 24 T HN -0.001 nan 8.240 nan 0.000 0.528 25 T N 1.659 116.282 114.554 0.116 0.000 2.720 25 T HA -0.130 4.212 4.350 -0.012 0.000 0.268 25 T C 1.909 176.689 174.700 0.133 0.000 1.037 25 T CA 1.982 64.160 62.100 0.131 0.000 1.144 25 T CB -0.680 68.276 68.868 0.147 0.000 0.864 25 T HN 0.727 nan 8.240 nan 0.000 0.444 26 N N 0.368 119.147 118.700 0.131 0.000 2.069 26 N HA -0.131 4.602 4.740 -0.012 0.000 0.191 26 N C 1.570 177.165 175.510 0.142 0.000 1.031 26 N CA 1.231 54.354 53.050 0.120 0.000 0.852 26 N CB -0.389 38.167 38.487 0.114 0.000 1.018 26 N HN 0.376 nan 8.380 nan 0.000 0.423 27 Y N 1.097 121.425 120.300 0.047 0.000 2.220 27 Y HA 0.067 4.609 4.550 -0.012 0.000 0.291 27 Y C 1.819 177.772 175.900 0.089 0.000 1.129 27 Y CA 0.984 59.117 58.100 0.057 0.000 1.161 27 Y CB -0.332 38.163 38.460 0.058 0.000 0.997 27 Y HN 0.006 nan 8.280 nan 0.000 0.522 28 L N -0.780 120.461 121.223 0.030 0.000 2.017 28 L HA -0.263 4.070 4.340 -0.012 0.000 0.208 28 L C 2.424 179.264 176.870 -0.051 0.000 1.073 28 L CA 1.357 56.188 54.840 -0.015 0.000 0.745 28 L CB -0.693 41.407 42.059 0.069 0.000 0.894 28 L HN 0.234 nan 8.230 nan 0.000 0.432 29 L N -1.230 119.986 121.223 -0.011 0.000 2.056 29 L HA -0.168 4.165 4.340 -0.012 0.000 0.207 29 L C 2.698 179.452 176.870 -0.194 0.000 1.078 29 L CA 1.024 55.823 54.840 -0.067 0.000 0.749 29 L CB -0.564 41.495 42.059 -0.000 0.000 0.901 29 L HN 0.203 nan 8.230 nan 0.000 0.433 30 S N -0.469 115.128 115.700 -0.171 0.000 2.382 30 S HA -0.152 4.310 4.470 -0.012 0.000 0.228 30 S C 2.226 176.693 174.600 -0.222 0.000 1.027 30 S CA 1.475 59.556 58.200 -0.200 0.000 0.991 30 S CB -0.096 63.056 63.200 -0.079 0.000 0.823 30 S HN 0.344 nan 8.310 nan 0.000 0.469 31 S N 1.678 117.206 115.700 -0.287 0.000 2.368 31 S HA 0.068 4.530 4.470 -0.012 0.000 0.225 31 S C 1.781 176.254 174.600 -0.212 0.000 1.030 31 S CA 0.843 58.884 58.200 -0.265 0.000 0.999 31 S CB -0.371 62.632 63.200 -0.327 0.000 0.844 31 S HN 0.372 nan 8.310 nan 0.000 0.459 32 L N 1.530 122.592 121.223 -0.268 0.000 2.093 32 L HA -0.094 4.239 4.340 -0.012 0.000 0.208 32 L C 2.090 178.837 176.870 -0.205 0.000 1.085 32 L CA 0.803 55.450 54.840 -0.320 0.000 0.755 32 L CB -0.636 41.145 42.059 -0.464 0.000 0.904 32 L HN 0.256 nan 8.230 nan 0.000 0.435 33 N N 0.238 118.797 118.700 -0.235 0.000 2.188 33 N HA -0.130 4.602 4.740 -0.012 0.000 0.184 33 N C 1.915 177.350 175.510 -0.124 0.000 1.018 33 N CA 1.058 53.968 53.050 -0.232 0.000 0.858 33 N CB -0.164 38.002 38.487 -0.534 0.000 0.989 33 N HN 0.264 nan 8.380 nan 0.000 0.426 34 R N 0.179 120.611 120.500 -0.114 0.000 2.092 34 R HA -0.043 4.290 4.340 -0.012 0.000 0.231 34 R C 2.002 178.287 176.300 -0.026 0.000 1.119 34 R CA 0.621 56.691 56.100 -0.050 0.000 0.970 34 R CB -0.406 29.872 30.300 -0.037 0.000 0.864 34 R HN 0.135 nan 8.270 nan 0.000 0.440 35 L N 0.775 121.974 121.223 -0.040 0.000 2.046 35 L HA -0.099 4.234 4.340 -0.012 0.000 0.208 35 L C 2.192 179.072 176.870 0.017 0.000 1.077 35 L CA 2.016 56.853 54.840 -0.006 0.000 0.747 35 L CB -0.695 41.345 42.059 -0.031 0.000 0.896 35 L HN 0.104 nan 8.230 nan 0.000 0.432 36 A N -0.431 122.397 122.820 0.013 0.000 1.940 36 A HA -0.093 4.220 4.320 -0.012 0.000 0.219 36 A C 2.348 179.931 177.584 -0.002 0.000 1.176 36 A CA 1.620 53.689 52.037 0.055 0.000 0.631 36 A CB -1.614 17.444 19.000 0.097 0.000 0.814 36 A HN 0.553 nan 8.150 nan 0.000 0.446 37 G N -0.251 108.535 108.800 -0.024 0.000 2.418 37 G HA2 -0.233 3.720 3.960 -0.012 0.000 0.217 37 G HA3 -0.233 3.720 3.960 -0.012 0.000 0.217 37 G C 1.669 176.563 174.900 -0.010 0.000 1.158 37 G CA 1.094 46.172 45.100 -0.036 0.000 0.771 37 G HN 0.597 nan 8.290 nan 0.000 0.545 38 K N -0.006 120.401 120.400 0.013 0.000 2.097 38 K HA -0.042 4.270 4.320 -0.012 0.000 0.205 38 K C 2.647 179.267 176.600 0.034 0.000 1.050 38 K CA 1.086 57.391 56.287 0.030 0.000 0.938 38 K CB -0.145 32.382 32.500 0.046 0.000 0.718 38 K HN 0.323 nan 8.250 nan 0.000 0.442 39 Q N 0.133 119.956 119.800 0.039 0.000 2.167 39 Q HA -0.113 4.220 4.340 -0.012 0.000 0.202 39 Q C 2.081 178.110 176.000 0.048 0.000 0.970 39 Q CA 1.053 56.886 55.803 0.051 0.000 0.855 39 Q CB -0.028 28.757 28.738 0.079 0.000 0.911 39 Q HN 0.197 nan 8.270 nan 0.000 0.438 40 M N -0.078 119.535 119.600 0.023 0.000 2.159 40 M HA -0.144 4.329 4.480 -0.012 0.000 0.263 40 M C 1.817 178.131 176.300 0.023 0.000 1.063 40 M CA 1.318 56.619 55.300 0.001 0.000 1.110 40 M CB -0.133 32.408 32.600 -0.098 0.000 1.374 40 M HN -0.013 nan 8.290 nan 0.000 0.411 41 V N -0.690 119.237 119.914 0.022 0.000 2.295 41 V HA -0.263 3.850 4.120 -0.012 0.000 0.246 41 V C 2.297 178.426 176.094 0.059 0.000 1.049 41 V CA 2.114 64.435 62.300 0.036 0.000 1.024 41 V CB -1.045 30.798 31.823 0.033 0.000 0.648 41 V HN 0.524 nan 8.190 nan 0.000 0.447 42 S N -0.264 115.472 115.700 0.060 0.000 2.382 42 S HA -0.157 4.306 4.470 -0.012 0.000 0.228 42 S C 2.007 176.674 174.600 0.112 0.000 1.027 42 S CA 1.432 59.676 58.200 0.073 0.000 0.991 42 S CB -0.202 63.024 63.200 0.044 0.000 0.823 42 S HN 0.380 nan 8.310 nan 0.000 0.469 43 V N 1.551 121.524 119.914 0.099 0.000 2.295 43 V HA -0.146 3.966 4.120 -0.012 0.000 0.246 43 V C 2.339 178.566 176.094 0.223 0.000 1.049 43 V CA 1.483 63.880 62.300 0.162 0.000 1.024 43 V CB -0.754 31.148 31.823 0.133 0.000 0.648 43 V HN 0.341 nan 8.190 nan 0.000 0.447 44 V N 0.039 120.033 119.914 0.133 0.000 2.295 44 V HA -0.319 3.794 4.120 -0.012 0.000 0.246 44 V C 2.415 178.564 176.094 0.091 0.000 1.049 44 V CA 2.477 64.836 62.300 0.100 0.000 1.024 44 V CB -0.727 31.142 31.823 0.077 0.000 0.648 44 V HN 0.574 nan 8.190 nan 0.000 0.447 45 K N -1.082 119.382 120.400 0.107 0.000 2.057 45 K HA -0.271 4.041 4.320 -0.012 0.000 0.207 45 K C 2.045 178.711 176.600 0.110 0.000 1.049 45 K CA 2.103 58.449 56.287 0.097 0.000 0.931 45 K CB -0.331 32.228 32.500 0.098 0.000 0.714 45 K HN 0.581 nan 8.250 nan 0.000 0.440 46 W N 1.225 122.492 121.300 -0.055 0.000 2.355 46 W HA -0.185 4.467 4.660 -0.013 0.000 0.309 46 W C 1.919 178.341 176.519 -0.163 0.000 1.206 46 W CA 2.331 59.623 57.345 -0.088 0.000 1.284 46 W CB -0.560 28.848 29.460 -0.086 0.000 1.145 46 W HN 0.170 nan 8.180 nan 0.000 0.502 47 A N 0.846 123.483 122.820 -0.304 0.000 1.883 47 A HA -0.247 4.066 4.320 -0.012 0.000 0.217 47 A C 1.960 179.167 177.584 -0.629 0.000 1.186 47 A CA 2.214 53.705 52.037 -0.910 0.000 0.624 47 A CB -0.846 17.581 19.000 -0.955 0.000 0.822 47 A HN 0.416 nan 8.150 nan 0.000 0.444 48 K N -0.413 119.887 120.400 -0.166 0.000 2.209 48 K HA -0.025 4.287 4.320 -0.012 0.000 0.204 48 K C 1.841 178.439 176.600 -0.003 0.000 1.048 48 K CA 1.024 57.361 56.287 0.083 0.000 0.940 48 K CB -0.234 32.320 32.500 0.091 0.000 0.729 48 K HN 0.456 nan 8.250 nan 0.000 0.451 49 A N 0.824 123.573 122.820 -0.120 0.000 2.218 49 A HA 0.117 4.429 4.320 -0.012 0.000 0.209 49 A C 0.712 178.185 177.584 -0.186 0.000 1.168 49 A CA -0.106 51.864 52.037 -0.111 0.000 0.804 49 A CB -0.014 18.938 19.000 -0.081 0.000 0.834 49 A HN 0.117 nan 8.150 nan 0.000 0.482 50 L N 1.585 122.612 121.223 -0.327 0.000 2.418 50 L HA 0.180 4.513 4.340 -0.012 0.000 0.274 50 L C -2.311 174.521 176.870 -0.063 0.000 1.135 50 L CA -1.858 52.776 54.840 -0.342 0.000 0.870 50 L CB 0.876 42.538 42.059 -0.662 0.000 1.154 50 L HN 0.048 nan 8.230 nan 0.000 0.462 51 P HA -0.001 nan 4.420 nan 0.000 0.258 51 P C 0.698 178.082 177.300 0.140 0.000 1.187 51 P CA 0.904 64.048 63.100 0.074 0.000 0.767 51 P CB 0.664 32.401 31.700 0.062 0.000 0.770 52 G N 3.036 111.899 108.800 0.105 0.000 2.313 52 G HA2 -0.357 3.595 3.960 -0.012 0.000 0.215 52 G HA3 -0.357 3.595 3.960 -0.012 0.000 0.215 52 G C 0.923 175.905 174.900 0.137 0.000 1.023 52 G CA 0.061 45.230 45.100 0.114 0.000 0.626 52 G HN 0.451 nan 8.290 nan 0.000 0.503 53 F N 2.605 122.548 119.950 -0.010 0.000 2.095 53 F HA 0.040 4.560 4.527 -0.012 0.000 0.298 53 F C 2.760 178.555 175.800 -0.007 0.000 1.104 53 F CA 2.364 60.350 58.000 -0.023 0.000 1.232 53 F CB -0.068 38.870 39.000 -0.104 0.000 0.987 53 F HN 0.105 nan 8.300 nan 0.000 0.475 54 R N 0.555 121.086 120.500 0.053 0.000 2.159 54 R HA -0.166 4.166 4.340 -0.012 0.000 0.237 54 R C 1.612 177.866 176.300 -0.078 0.000 1.131 54 R CA 1.556 57.635 56.100 -0.035 0.000 0.982 54 R CB -1.507 28.805 30.300 0.020 0.000 0.868 54 R HN 0.483 nan 8.270 nan 0.000 0.453 55 N N -0.038 118.636 118.700 -0.042 0.000 2.512 55 N HA -0.065 4.668 4.740 -0.012 0.000 0.183 55 N C -0.251 175.233 175.510 -0.043 0.000 1.073 55 N CA 0.119 53.152 53.050 -0.028 0.000 0.911 55 N CB 0.063 38.553 38.487 0.005 0.000 0.964 55 N HN -0.064 nan 8.380 nan 0.000 0.447 56 L N 0.538 121.694 121.223 -0.112 0.000 2.421 56 L HA 0.118 4.450 4.340 -0.012 0.000 0.263 56 L C 0.857 177.663 176.870 -0.106 0.000 1.122 56 L CA -0.361 54.418 54.840 -0.101 0.000 0.804 56 L CB 0.286 42.230 42.059 -0.192 0.000 1.150 56 L HN 0.246 nan 8.230 nan 0.000 0.457 57 H N 1.581 120.581 119.070 -0.116 0.000 2.948 57 H HA -0.030 4.521 4.556 -0.008 0.000 0.351 57 H C 1.121 176.370 175.328 -0.132 0.000 1.079 57 H CA 0.357 56.346 56.048 -0.099 0.000 1.407 57 H CB 0.906 30.625 29.762 -0.072 0.000 1.373 57 H HN 0.641 nan 8.280 nan 0.000 0.605 58 L N 3.473 124.340 121.223 -0.594 0.000 2.079 58 L HA -0.227 4.106 4.340 -0.012 0.000 0.210 58 L C 1.371 178.146 176.870 -0.158 0.000 1.081 58 L CA 1.849 56.481 54.840 -0.346 0.000 0.752 58 L CB -0.195 41.653 42.059 -0.351 0.000 0.896 58 L HN 0.674 nan 8.230 nan 0.000 0.433 59 D N -0.273 120.131 120.400 0.007 0.000 2.144 59 D HA -0.177 4.456 4.640 -0.012 0.000 0.200 59 D C 1.778 178.106 176.300 0.046 0.000 0.978 59 D CA 1.142 55.209 54.000 0.111 0.000 0.833 59 D CB -0.084 40.866 40.800 0.250 0.000 0.961 59 D HN 0.352 nan 8.370 nan 0.000 0.470 60 D N 0.325 120.753 120.400 0.047 0.000 2.144 60 D HA -0.115 4.518 4.640 -0.012 0.000 0.200 60 D C 2.010 178.281 176.300 -0.049 0.000 0.978 60 D CA 0.702 54.691 54.000 -0.019 0.000 0.833 60 D CB -0.189 40.592 40.800 -0.033 0.000 0.961 60 D HN 0.337 nan 8.370 nan 0.000 0.470 61 Q N -0.105 119.598 119.800 -0.162 0.000 2.050 61 Q HA -0.086 4.247 4.340 -0.012 0.000 0.202 61 Q C 2.386 178.476 176.000 0.151 0.000 0.980 61 Q CA 1.125 56.812 55.803 -0.194 0.000 0.840 61 Q CB -0.102 28.390 28.738 -0.409 0.000 0.898 61 Q HN 0.318 nan 8.270 nan 0.000 0.424 62 M N -0.173 119.460 119.600 0.055 0.000 2.086 62 M HA -0.156 4.317 4.480 -0.012 0.000 0.261 62 M C 2.248 178.561 176.300 0.022 0.000 1.067 62 M CA 1.446 56.779 55.300 0.055 0.000 1.116 62 M CB -0.504 32.098 32.600 0.003 0.000 1.348 62 M HN 0.193 nan 8.290 nan 0.000 0.407 63 T N 1.555 116.094 114.554 -0.024 0.000 2.684 63 T HA -0.126 4.216 4.350 -0.012 0.000 0.267 63 T C 1.868 176.543 174.700 -0.041 0.000 1.036 63 T CA 1.277 63.299 62.100 -0.130 0.000 1.148 63 T CB -0.429 68.391 68.868 -0.080 0.000 0.863 63 T HN 0.306 nan 8.240 nan 0.000 0.436 64 L N 0.157 121.460 121.223 0.134 0.000 2.046 64 L HA -0.052 4.281 4.340 -0.012 0.000 0.208 64 L C 2.506 179.539 176.870 0.272 0.000 1.077 64 L CA 1.254 56.250 54.840 0.259 0.000 0.747 64 L CB -0.591 41.687 42.059 0.364 0.000 0.896 64 L HN 0.275 nan 8.230 nan 0.000 0.432 65 I N -0.661 120.067 120.570 0.264 0.000 2.179 65 I HA -0.311 3.851 4.170 -0.012 0.000 0.242 65 I C 2.650 178.943 176.117 0.294 0.000 1.088 65 I CA 1.307 62.761 61.300 0.256 0.000 1.357 65 I CB -0.334 37.795 38.000 0.215 0.000 1.051 65 I HN 0.342 nan 8.210 nan 0.000 0.409 66 Q N -0.201 119.707 119.800 0.180 0.000 2.096 66 Q HA -0.230 4.103 4.340 -0.012 0.000 0.204 66 Q C 2.090 178.288 176.000 0.330 0.000 0.982 66 Q CA 1.763 57.681 55.803 0.192 0.000 0.850 66 Q CB -0.129 28.551 28.738 -0.097 0.000 0.901 66 Q HN 0.496 nan 8.270 nan 0.000 0.422 67 Y N -0.623 119.815 120.300 0.230 0.000 2.475 67 Y HA -0.032 4.509 4.550 -0.015 0.000 0.289 67 Y C 2.278 178.228 175.900 0.084 0.000 1.121 67 Y CA 0.945 59.135 58.100 0.150 0.000 1.257 67 Y CB 0.141 38.666 38.460 0.107 0.000 1.026 67 Y HN 0.132 nan 8.280 nan 0.000 0.555 68 S N -1.042 114.823 115.700 0.274 0.000 2.559 68 S HA -0.028 4.435 4.470 -0.012 0.000 0.226 68 S C 1.644 176.301 174.600 0.095 0.000 1.000 68 S CA -0.419 57.864 58.200 0.138 0.000 0.948 68 S CB -1.039 62.260 63.200 0.166 0.000 0.870 68 S HN 0.595 nan 8.310 nan 0.000 0.497 69 W N 1.434 122.802 121.300 0.112 0.000 2.321 69 W HA -0.174 4.478 4.660 -0.014 0.000 0.306 69 W C 1.548 178.110 176.519 0.071 0.000 1.217 69 W CA 1.192 58.587 57.345 0.084 0.000 1.257 69 W CB -0.987 28.521 29.460 0.081 0.000 1.145 69 W HN 0.426 nan 8.180 nan 0.000 0.509 70 M N 2.122 121.194 119.600 -0.880 0.000 2.132 70 M HA -0.140 4.332 4.480 -0.012 0.000 0.263 70 M C 2.671 178.804 176.300 -0.279 0.000 1.065 70 M CA 2.580 57.396 55.300 -0.807 0.000 1.122 70 M CB -0.930 31.027 32.600 -1.071 0.000 1.365 70 M HN 0.026 nan 8.290 nan 0.000 0.411 71 S N -0.260 115.314 115.700 -0.210 0.000 2.368 71 S HA -0.089 4.374 4.470 -0.012 0.000 0.225 71 S C 1.884 176.481 174.600 -0.005 0.000 1.030 71 S CA 1.369 59.506 58.200 -0.105 0.000 0.999 71 S CB -0.444 62.680 63.200 -0.127 0.000 0.844 71 S HN 0.581 nan 8.310 nan 0.000 0.459 72 L N 0.651 121.883 121.223 0.014 0.000 2.017 72 L HA -0.129 4.204 4.340 -0.012 0.000 0.208 72 L C 2.756 179.694 176.870 0.114 0.000 1.073 72 L CA 1.644 56.514 54.840 0.050 0.000 0.745 72 L CB -0.459 41.623 42.059 0.038 0.000 0.894 72 L HN 0.396 nan 8.230 nan 0.000 0.432 73 M N -0.994 118.680 119.600 0.124 0.000 2.175 73 M HA -0.158 4.314 4.480 -0.012 0.000 0.264 73 M C 2.461 178.845 176.300 0.141 0.000 1.063 73 M CA 1.699 57.090 55.300 0.152 0.000 1.119 73 M CB -0.462 32.269 32.600 0.220 0.000 1.377 73 M HN 0.318 nan 8.290 nan 0.000 0.415 74 A N -0.117 122.768 122.820 0.107 0.000 1.930 74 A HA -0.158 4.155 4.320 -0.012 0.000 0.217 74 A C 1.956 179.638 177.584 0.164 0.000 1.175 74 A CA 1.195 53.282 52.037 0.085 0.000 0.627 74 A CB -0.831 18.185 19.000 0.028 0.000 0.815 74 A HN 0.457 nan 8.150 nan 0.000 0.443 75 F N 1.143 121.136 119.950 0.072 0.000 2.146 75 F HA -0.106 4.415 4.527 -0.011 0.000 0.298 75 F C 2.619 178.661 175.800 0.403 0.000 1.096 75 F CA 1.709 59.830 58.000 0.202 0.000 1.275 75 F CB -0.347 38.751 39.000 0.164 0.000 1.008 75 F HN 0.192 nan 8.300 nan 0.000 0.480 76 S N 0.426 116.371 115.700 0.409 0.000 2.382 76 S HA -0.159 4.303 4.470 -0.012 0.000 0.228 76 S C 1.915 176.647 174.600 0.219 0.000 1.027 76 S CA 1.191 59.611 58.200 0.368 0.000 0.991 76 S CB -0.636 62.718 63.200 0.255 0.000 0.823 76 S HN 0.399 nan 8.310 nan 0.000 0.469 77 L N 2.243 123.543 121.223 0.129 0.000 2.046 77 L HA 0.024 4.357 4.340 -0.012 0.000 0.208 77 L C 2.200 179.067 176.870 -0.006 0.000 1.077 77 L CA 2.127 56.965 54.840 -0.003 0.000 0.747 77 L CB -1.338 40.638 42.059 -0.139 0.000 0.896 77 L HN 0.276 nan 8.230 nan 0.000 0.432 78 G N -0.902 107.926 108.800 0.047 0.000 2.442 78 G HA2 -0.326 3.626 3.960 -0.012 0.000 0.219 78 G HA3 -0.326 3.626 3.960 -0.012 0.000 0.219 78 G C 1.488 176.574 174.900 0.310 0.000 1.141 78 G CA 0.722 45.861 45.100 0.066 0.000 0.763 78 G HN 0.659 nan 8.290 nan 0.000 0.554 79 W N 1.592 122.933 121.300 0.068 0.000 2.379 79 W HA -0.035 4.618 4.660 -0.012 0.000 0.307 79 W C 2.559 178.920 176.519 -0.263 0.000 1.200 79 W CA 1.128 58.256 57.345 -0.362 0.000 1.297 79 W CB -0.113 28.628 29.460 -1.198 0.000 1.140 79 W HN 0.169 nan 8.180 nan 0.000 0.507 80 R N 0.300 120.712 120.500 -0.147 0.000 2.081 80 R HA -0.133 4.200 4.340 -0.012 0.000 0.235 80 R C 2.408 178.569 176.300 -0.231 0.000 1.131 80 R CA 2.004 57.987 56.100 -0.196 0.000 0.960 80 R CB -0.762 29.579 30.300 0.069 0.000 0.856 80 R HN 0.053 nan 8.270 nan 0.000 0.436 81 S N 0.306 115.946 115.700 -0.100 0.000 2.402 81 S HA -0.161 4.301 4.470 -0.012 0.000 0.229 81 S C 1.556 176.097 174.600 -0.098 0.000 1.021 81 S CA 1.067 59.230 58.200 -0.062 0.000 0.974 81 S CB -0.338 62.827 63.200 -0.059 0.000 0.800 81 S HN 0.392 nan 8.310 nan 0.000 0.484 82 Y N 2.914 123.038 120.300 -0.293 0.000 2.133 82 Y HA -0.060 4.483 4.550 -0.012 0.000 0.287 82 Y C 1.907 177.493 175.900 -0.524 0.000 1.134 82 Y CA 1.354 59.247 58.100 -0.346 0.000 1.133 82 Y CB -0.458 37.806 38.460 -0.327 0.000 0.987 82 Y HN -0.052 nan 8.280 nan 0.000 0.502 83 K N -0.304 119.445 120.400 -1.085 0.000 2.057 83 K HA -0.143 4.170 4.320 -0.012 0.000 0.206 83 K C 2.044 178.101 176.600 -0.905 0.000 1.050 83 K CA 1.828 57.360 56.287 -1.260 0.000 0.935 83 K CB -0.791 30.839 32.500 -1.451 0.000 0.715 83 K HN 0.564 nan 8.250 nan 0.000 0.439 84 H N -0.336 118.362 119.070 -0.621 0.000 2.465 84 H HA 0.051 4.599 4.556 -0.013 0.000 0.289 84 H C 1.248 176.411 175.328 -0.276 0.000 1.022 84 H CA 1.720 57.470 56.048 -0.497 0.000 1.340 84 H CB 0.472 29.742 29.762 -0.820 0.000 1.437 84 H HN 0.330 nan 8.280 nan 0.000 0.539 85 T N -2.648 111.840 114.554 -0.110 0.000 3.170 85 T HA 0.075 4.417 4.350 -0.012 0.000 0.288 85 T C 0.346 175.011 174.700 -0.059 0.000 0.992 85 T CA -0.125 61.948 62.100 -0.044 0.000 0.909 85 T CB -0.214 68.668 68.868 0.023 0.000 1.133 85 T HN 0.092 nan 8.240 nan 0.000 0.530 86 N N 1.401 120.037 118.700 -0.108 0.000 2.708 86 N HA -0.177 4.555 4.740 -0.012 0.000 0.249 86 N C 1.061 176.587 175.510 0.026 0.000 1.097 86 N CA 1.603 54.634 53.050 -0.033 0.000 0.710 86 N CB -1.578 36.886 38.487 -0.039 0.000 1.032 86 N HN 1.355 nan 8.380 nan 0.000 0.551 87 G N -1.769 107.041 108.800 0.017 0.000 2.153 87 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.252 87 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.252 87 G C 0.689 175.579 174.900 -0.017 0.000 0.994 87 G CA 0.681 45.781 45.100 0.000 0.000 0.698 87 G HN 0.494 nan 8.290 nan 0.000 0.521 88 Q N -0.979 118.816 119.800 -0.008 0.000 2.250 88 Q HA 0.326 4.658 4.340 -0.012 0.000 0.200 88 Q C 1.685 177.687 176.000 0.004 0.000 0.941 88 Q CA 1.106 56.908 55.803 -0.002 0.000 0.872 88 Q CB 0.176 28.918 28.738 0.005 0.000 0.965 88 Q HN 0.746 nan 8.270 nan 0.000 0.480 89 M N 0.054 119.661 119.600 0.012 0.000 2.690 89 M HA 0.407 4.880 4.480 -0.012 0.000 0.302 89 M C -0.846 175.451 176.300 -0.006 0.000 1.234 89 M CA -0.726 54.591 55.300 0.028 0.000 0.853 89 M CB 2.238 34.878 32.600 0.067 0.000 1.748 89 M HN -0.155 nan 8.290 nan 0.000 0.469 90 L N 1.731 122.935 121.223 -0.031 0.000 2.268 90 L HA 0.241 4.573 4.340 -0.012 0.000 0.289 90 L C -0.898 175.851 176.870 -0.202 0.000 1.064 90 L CA -0.299 54.395 54.840 -0.244 0.000 0.824 90 L CB 0.059 41.829 42.059 -0.481 0.000 1.202 90 L HN 0.594 nan 8.230 nan 0.000 0.433 91 Y N 3.795 123.930 120.300 -0.275 0.000 2.735 91 Y HA 0.099 4.641 4.550 -0.013 0.000 0.354 91 Y C 0.940 176.722 175.900 -0.197 0.000 1.288 91 Y CA -0.026 57.969 58.100 -0.175 0.000 1.836 91 Y CB -0.239 38.140 38.460 -0.135 0.000 1.920 91 Y HN 0.502 nan 8.280 nan 0.000 0.438 92 F N 1.977 121.824 119.950 -0.172 0.000 2.095 92 F HA -0.094 4.425 4.527 -0.013 0.000 0.298 92 F C 1.519 177.218 175.800 -0.169 0.000 1.104 92 F CA 1.337 59.227 58.000 -0.183 0.000 1.232 92 F CB -0.103 38.712 39.000 -0.308 0.000 0.987 92 F HN 0.395 nan 8.300 nan 0.000 0.475 93 A N -1.980 120.751 122.820 -0.148 0.000 2.610 93 A HA 0.490 4.803 4.320 -0.012 0.000 0.291 93 A C -2.146 175.108 177.584 -0.550 0.000 1.086 93 A CA -1.082 50.825 52.037 -0.217 0.000 0.677 93 A CB 0.424 19.395 19.000 -0.048 0.000 1.278 93 A HN -0.167 nan 8.150 nan 0.000 0.414 94 P HA -0.116 nan 4.420 nan 0.000 0.218 94 P C 0.405 177.630 177.300 -0.126 0.000 1.148 94 P CA 1.825 64.750 63.100 -0.292 0.000 0.822 94 P CB 0.123 31.857 31.700 0.057 0.000 0.784 95 D N -1.767 118.660 120.400 0.044 0.000 2.340 95 D HA 0.085 4.718 4.640 -0.012 0.000 0.217 95 D C 0.110 176.416 176.300 0.010 0.000 1.081 95 D CA 0.016 54.066 54.000 0.085 0.000 0.842 95 D CB -0.183 40.727 40.800 0.183 0.000 0.934 95 D HN 0.096 nan 8.370 nan 0.000 0.511 96 L N 0.989 122.137 121.223 -0.125 0.000 2.549 96 L HA 0.407 4.740 4.340 -0.012 0.000 0.260 96 L C -1.734 175.087 176.870 -0.082 0.000 1.109 96 L CA -0.589 54.134 54.840 -0.195 0.000 0.900 96 L CB 0.964 42.890 42.059 -0.222 0.000 1.119 96 L HN -0.091 nan 8.230 nan 0.000 0.471 97 I N 3.469 124.007 120.570 -0.054 0.000 2.354 97 I HA 0.346 4.509 4.170 -0.012 0.000 0.292 97 I C -0.704 175.575 176.117 0.269 0.000 0.989 97 I CA -0.551 60.772 61.300 0.038 0.000 1.188 97 I CB 1.330 39.293 38.000 -0.062 0.000 1.342 97 I HN 0.294 nan 8.210 nan 0.000 0.457 98 F N 5.762 125.745 119.950 0.055 0.000 2.404 98 F HA 0.263 4.783 4.527 -0.012 0.000 0.358 98 F C 0.572 176.390 175.800 0.029 0.000 1.120 98 F CA -0.878 57.164 58.000 0.070 0.000 1.144 98 F CB 0.441 39.567 39.000 0.211 0.000 1.133 98 F HN 0.505 nan 8.300 nan 0.000 0.495 99 N N 1.696 120.453 118.700 0.095 0.000 2.604 99 N HA 0.222 4.954 4.740 -0.012 0.000 0.297 99 N C 0.792 176.337 175.510 0.059 0.000 1.266 99 N CA -0.595 52.493 53.050 0.063 0.000 0.961 99 N CB 0.343 38.846 38.487 0.027 0.000 1.166 99 N HN 0.275 nan 8.380 nan 0.000 0.601 100 E N 0.282 120.528 120.200 0.077 0.000 2.070 100 E HA -0.220 4.123 4.350 -0.012 0.000 0.197 100 E C 1.285 177.952 176.600 0.112 0.000 1.004 100 E CA 1.628 58.111 56.400 0.138 0.000 0.805 100 E CB -0.338 29.436 29.700 0.124 0.000 0.744 100 E HN 0.634 nan 8.360 nan 0.000 0.451 101 E N 0.369 120.589 120.200 0.032 0.000 2.058 101 E HA -0.144 4.198 4.350 -0.012 0.000 0.194 101 E C 2.221 178.781 176.600 -0.066 0.000 0.997 101 E CA 1.161 57.557 56.400 -0.006 0.000 0.801 101 E CB -0.168 29.518 29.700 -0.023 0.000 0.746 101 E HN 0.143 nan 8.360 nan 0.000 0.450 102 R N -0.232 120.153 120.500 -0.192 0.000 2.092 102 R HA 0.014 4.347 4.340 -0.012 0.000 0.231 102 R C 2.361 178.457 176.300 -0.339 0.000 1.119 102 R CA 1.312 57.121 56.100 -0.484 0.000 0.970 102 R CB -0.194 29.463 30.300 -1.071 0.000 0.864 102 R HN 0.233 nan 8.270 nan 0.000 0.440 103 M N 0.228 119.803 119.600 -0.043 0.000 2.159 103 M HA -0.189 4.283 4.480 -0.012 0.000 0.263 103 M C 2.158 178.632 176.300 0.290 0.000 1.063 103 M CA 1.472 56.881 55.300 0.183 0.000 1.110 103 M CB -0.125 32.512 32.600 0.063 0.000 1.374 103 M HN 0.078 nan 8.290 nan 0.000 0.411 104 Q N 0.293 120.251 119.800 0.263 0.000 2.016 104 Q HA -0.127 4.206 4.340 -0.012 0.000 0.200 104 Q C 2.028 178.085 176.000 0.096 0.000 0.978 104 Q CA 1.261 57.174 55.803 0.182 0.000 0.833 104 Q CB -0.452 28.327 28.738 0.068 0.000 0.895 104 Q HN 0.529 nan 8.270 nan 0.000 0.427 105 Q N 0.307 120.132 119.800 0.041 0.000 2.436 105 Q HA -0.035 4.297 4.340 -0.012 0.000 0.209 105 Q C 1.903 177.940 176.000 0.061 0.000 0.965 105 Q CA 1.013 56.835 55.803 0.032 0.000 0.910 105 Q CB -0.215 28.521 28.738 -0.003 0.000 0.980 105 Q HN 0.416 nan 8.270 nan 0.000 0.491 106 S N -0.485 115.267 115.700 0.085 0.000 2.489 106 S HA 0.168 4.631 4.470 -0.012 0.000 0.228 106 S C 1.408 176.116 174.600 0.180 0.000 0.995 106 S CA 0.702 59.000 58.200 0.163 0.000 0.934 106 S CB 0.055 63.428 63.200 0.290 0.000 0.771 106 S HN 0.374 nan 8.310 nan 0.000 0.522 107 A N 1.078 123.977 122.820 0.132 0.000 3.396 107 A HA -0.206 4.106 4.320 -0.012 0.000 0.267 107 A C 0.908 178.473 177.584 -0.032 0.000 1.139 107 A CA 1.414 53.504 52.037 0.088 0.000 1.115 107 A CB -2.700 16.396 19.000 0.159 0.000 1.133 107 A HN 1.252 nan 8.150 nan 0.000 0.920 108 M N -3.570 116.031 119.600 0.001 0.000 3.114 108 M HA 0.539 5.012 4.480 -0.012 0.000 0.386 108 M C 0.550 176.864 176.300 0.023 0.000 1.417 108 M CA -0.269 54.955 55.300 -0.126 0.000 0.785 108 M CB -0.109 32.369 32.600 -0.203 0.000 1.413 108 M HN 0.296 nan 8.290 nan 0.000 0.498 109 Y N 1.843 122.132 120.300 -0.019 0.000 2.114 109 Y HA -0.281 4.261 4.550 -0.012 0.000 0.282 109 Y C 1.709 177.608 175.900 -0.001 0.000 1.165 109 Y CA 2.576 60.686 58.100 0.016 0.000 1.148 109 Y CB 0.120 38.582 38.460 0.004 0.000 0.972 109 Y HN 0.479 nan 8.280 nan 0.000 0.504 110 D N 0.017 120.501 120.400 0.140 0.000 2.123 110 D HA -0.200 4.432 4.640 -0.012 0.000 0.196 110 D C 2.305 178.582 176.300 -0.038 0.000 0.992 110 D CA 1.623 55.657 54.000 0.056 0.000 0.833 110 D CB -0.469 40.353 40.800 0.037 0.000 0.954 110 D HN 0.408 nan 8.370 nan 0.000 0.455 111 L N 0.195 121.385 121.223 -0.056 0.000 2.083 111 L HA -0.162 4.171 4.340 -0.012 0.000 0.209 111 L C 2.635 179.472 176.870 -0.054 0.000 1.083 111 L CA 0.638 55.447 54.840 -0.051 0.000 0.752 111 L CB -0.334 41.700 42.059 -0.040 0.000 0.899 111 L HN 0.131 nan 8.230 nan 0.000 0.433 112 C N -0.676 118.581 119.300 -0.072 0.000 2.425 112 C HA -0.141 4.312 4.460 -0.012 0.000 0.277 112 C C 2.875 177.762 174.990 -0.172 0.000 1.280 112 C CA 0.452 59.414 59.018 -0.094 0.000 1.744 112 C CB -0.643 27.036 27.740 -0.102 0.000 1.989 112 C HN 0.531 nan 8.230 nan 0.000 0.491 113 Q N 0.361 120.026 119.800 -0.226 0.000 2.119 113 Q HA -0.036 4.296 4.340 -0.012 0.000 0.201 113 Q C 2.467 178.400 176.000 -0.111 0.000 0.972 113 Q CA 1.835 57.530 55.803 -0.180 0.000 0.847 113 Q CB -0.908 27.749 28.738 -0.134 0.000 0.903 113 Q HN 0.754 nan 8.270 nan 0.000 0.433 114 G N 0.504 109.250 108.800 -0.090 0.000 2.418 114 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.217 114 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.217 114 G C 1.512 176.355 174.900 -0.095 0.000 1.158 114 G CA 0.728 45.782 45.100 -0.076 0.000 0.771 114 G HN 0.252 nan 8.290 nan 0.000 0.545 115 M N -0.483 119.057 119.600 -0.101 0.000 2.200 115 M HA 0.061 4.534 4.480 -0.012 0.000 0.265 115 M C 2.592 178.801 176.300 -0.153 0.000 1.066 115 M CA 0.937 56.164 55.300 -0.121 0.000 1.127 115 M CB -0.175 32.351 32.600 -0.124 0.000 1.379 115 M HN 0.147 nan 8.290 nan 0.000 0.420 116 R N 0.331 120.742 120.500 -0.148 0.000 2.115 116 R HA -0.201 4.132 4.340 -0.012 0.000 0.230 116 R C 2.204 178.421 176.300 -0.138 0.000 1.111 116 R CA 1.435 57.451 56.100 -0.140 0.000 0.976 116 R CB -0.074 30.152 30.300 -0.123 0.000 0.870 116 R HN 0.202 nan 8.270 nan 0.000 0.445 117 Q N 0.675 120.397 119.800 -0.131 0.000 2.170 117 Q HA -0.127 4.205 4.340 -0.012 0.000 0.203 117 Q C 1.659 177.542 176.000 -0.194 0.000 0.976 117 Q CA 1.469 57.194 55.803 -0.131 0.000 0.858 117 Q CB -0.074 28.602 28.738 -0.103 0.000 0.907 117 Q HN 0.320 nan 8.270 nan 0.000 0.433 118 I N -0.263 120.164 120.570 -0.238 0.000 2.202 118 I HA -0.192 3.970 4.170 -0.012 0.000 0.242 118 I C 2.132 177.898 176.117 -0.585 0.000 1.091 118 I CA 1.240 62.298 61.300 -0.402 0.000 1.368 118 I CB -1.494 36.290 38.000 -0.361 0.000 1.058 118 I HN 0.131 nan 8.210 nan 0.000 0.410 119 S N 0.430 115.917 115.700 -0.355 0.000 2.370 119 S HA -0.238 4.224 4.470 -0.012 0.000 0.226 119 S C 1.921 176.402 174.600 -0.197 0.000 1.033 119 S CA 1.314 59.394 58.200 -0.199 0.000 1.011 119 S CB -0.275 62.883 63.200 -0.069 0.000 0.852 119 S HN 0.508 nan 8.310 nan 0.000 0.457 120 Q N 0.298 119.993 119.800 -0.176 0.000 2.170 120 Q HA -0.101 4.232 4.340 -0.012 0.000 0.203 120 Q C 2.083 177.986 176.000 -0.162 0.000 0.976 120 Q CA 0.887 56.610 55.803 -0.133 0.000 0.858 120 Q CB -0.058 28.621 28.738 -0.100 0.000 0.907 120 Q HN 0.377 nan 8.270 nan 0.000 0.433 121 E N -0.101 119.960 120.200 -0.232 0.000 2.107 121 E HA -0.108 4.235 4.350 -0.012 0.000 0.191 121 E C 1.705 178.200 176.600 -0.174 0.000 0.982 121 E CA 0.731 57.010 56.400 -0.202 0.000 0.809 121 E CB -0.019 29.536 29.700 -0.240 0.000 0.756 121 E HN 0.287 nan 8.360 nan 0.000 0.459 122 F N 0.600 120.343 119.950 -0.344 0.000 2.134 122 F HA -0.166 4.353 4.527 -0.013 0.000 0.299 122 F C 2.469 177.770 175.800 -0.832 0.000 1.097 122 F CA 0.503 58.126 58.000 -0.629 0.000 1.264 122 F CB -1.125 37.296 39.000 -0.964 0.000 1.001 122 F HN -0.141 nan 8.300 nan 0.000 0.479 123 V N 0.032 119.669 119.914 -0.461 0.000 2.295 123 V HA -0.280 3.832 4.120 -0.012 0.000 0.246 123 V C 2.583 178.627 176.094 -0.084 0.000 1.049 123 V CA 2.082 64.255 62.300 -0.212 0.000 1.024 123 V CB -0.695 31.104 31.823 -0.039 0.000 0.648 123 V HN 0.210 nan 8.190 nan 0.000 0.447 124 R N -0.199 120.256 120.500 -0.076 0.000 2.091 124 R HA -0.124 4.209 4.340 -0.012 0.000 0.238 124 R C 2.051 178.345 176.300 -0.011 0.000 1.136 124 R CA 1.672 57.752 56.100 -0.033 0.000 0.959 124 R CB -0.193 30.085 30.300 -0.036 0.000 0.856 124 R HN 0.463 nan 8.270 nan 0.000 0.437 125 L N 0.631 121.847 121.223 -0.012 0.000 2.567 125 L HA 0.079 4.412 4.340 -0.012 0.000 0.225 125 L C 0.167 177.064 176.870 0.045 0.000 1.119 125 L CA -0.050 54.809 54.840 0.030 0.000 0.871 125 L CB 0.190 42.285 42.059 0.060 0.000 1.036 125 L HN 0.237 nan 8.230 nan 0.000 0.459 126 Q N 0.532 120.342 119.800 0.017 0.000 2.439 126 Q HA -0.165 4.168 4.340 -0.012 0.000 0.325 126 Q C -0.300 175.780 176.000 0.134 0.000 1.372 126 Q CA 0.379 56.236 55.803 0.089 0.000 0.909 126 Q CB -1.994 26.803 28.738 0.097 0.000 1.167 126 Q HN 0.182 nan 8.270 nan 0.000 0.418 127 V N 1.425 121.400 119.914 0.102 0.000 2.617 127 V HA 0.036 4.148 4.120 -0.012 0.000 0.304 127 V C 1.544 177.834 176.094 0.327 0.000 1.040 127 V CA 1.044 63.456 62.300 0.186 0.000 1.149 127 V CB 0.902 32.816 31.823 0.153 0.000 0.914 127 V HN 0.581 nan 8.190 nan 0.000 0.487 128 T N 2.491 117.200 114.554 0.258 0.000 2.849 128 T HA 0.201 4.543 4.350 -0.012 0.000 0.284 128 T C 0.807 175.681 174.700 0.290 0.000 1.004 128 T CA -0.212 62.060 62.100 0.288 0.000 1.021 128 T CB 0.621 69.596 68.868 0.179 0.000 1.013 128 T HN 0.510 nan 8.240 nan 0.000 0.527 129 Y N 1.021 121.421 120.300 0.167 0.000 2.224 129 Y HA -0.047 4.496 4.550 -0.012 0.000 0.289 129 Y C 2.349 178.198 175.900 -0.085 0.000 1.146 129 Y CA 1.779 59.830 58.100 -0.083 0.000 1.182 129 Y CB -0.478 38.023 38.460 0.068 0.000 0.983 129 Y HN 0.872 nan 8.280 nan 0.000 0.524 130 E N -0.206 119.966 120.200 -0.047 0.000 2.072 130 E HA -0.204 4.138 4.350 -0.012 0.000 0.191 130 E C 2.030 178.566 176.600 -0.106 0.000 0.985 130 E CA 1.415 57.737 56.400 -0.130 0.000 0.801 130 E CB -0.126 29.565 29.700 -0.015 0.000 0.750 130 E HN 0.638 nan 8.360 nan 0.000 0.452 131 E N 0.374 120.565 120.200 -0.014 0.000 2.051 131 E HA -0.192 4.150 4.350 -0.012 0.000 0.192 131 E C 1.916 178.513 176.600 -0.005 0.000 0.991 131 E CA 0.952 57.366 56.400 0.023 0.000 0.799 131 E CB -0.243 29.512 29.700 0.091 0.000 0.748 131 E HN 0.190 nan 8.360 nan 0.000 0.449 132 F N 1.812 121.618 119.950 -0.240 0.000 2.095 132 F HA -0.214 4.306 4.527 -0.012 0.000 0.298 132 F C 1.882 177.529 175.800 -0.254 0.000 1.104 132 F CA 1.397 59.194 58.000 -0.338 0.000 1.232 132 F CB -0.274 38.096 39.000 -1.050 0.000 0.987 132 F HN -0.093 nan 8.300 nan 0.000 0.475 133 L N -0.588 120.245 121.223 -0.649 0.000 2.046 133 L HA -0.295 4.038 4.340 -0.012 0.000 0.208 133 L C 2.659 179.315 176.870 -0.358 0.000 1.077 133 L CA 1.501 55.956 54.840 -0.642 0.000 0.747 133 L CB -1.107 40.637 42.059 -0.525 0.000 0.896 133 L HN 0.308 nan 8.230 nan 0.000 0.432 134 C N -0.626 118.551 119.300 -0.206 0.000 2.446 134 C HA -0.139 4.314 4.460 -0.012 0.000 0.277 134 C C 2.871 177.792 174.990 -0.115 0.000 1.275 134 C CA 0.575 59.546 59.018 -0.079 0.000 1.727 134 C CB -0.618 27.129 27.740 0.012 0.000 2.010 134 C HN 0.485 nan 8.230 nan 0.000 0.486 135 M N 0.680 120.203 119.600 -0.128 0.000 2.149 135 M HA -0.195 4.278 4.480 -0.012 0.000 0.261 135 M C 2.289 178.389 176.300 -0.333 0.000 1.064 135 M CA 1.702 56.902 55.300 -0.167 0.000 1.102 135 M CB -0.496 32.113 32.600 0.015 0.000 1.369 135 M HN 0.353 nan 8.290 nan 0.000 0.408 136 K N 0.332 120.524 120.400 -0.346 0.000 2.057 136 K HA -0.132 4.180 4.320 -0.012 0.000 0.207 136 K C 1.646 178.159 176.600 -0.144 0.000 1.049 136 K CA 1.284 57.359 56.287 -0.353 0.000 0.931 136 K CB -0.031 32.167 32.500 -0.503 0.000 0.714 136 K HN 0.123 nan 8.250 nan 0.000 0.440 137 V N 1.619 121.469 119.914 -0.107 0.000 2.343 137 V HA -0.257 3.855 4.120 -0.012 0.000 0.247 137 V C 2.232 178.238 176.094 -0.147 0.000 1.051 137 V CA 1.669 63.878 62.300 -0.153 0.000 1.036 137 V CB -0.400 31.062 31.823 -0.602 0.000 0.654 137 V HN 0.341 nan 8.190 nan 0.000 0.451 138 L N -0.726 120.425 121.223 -0.121 0.000 2.127 138 L HA -0.205 4.128 4.340 -0.012 0.000 0.211 138 L C 2.362 179.227 176.870 -0.008 0.000 1.089 138 L CA 1.353 56.183 54.840 -0.018 0.000 0.757 138 L CB -0.540 41.543 42.059 0.039 0.000 0.899 138 L HN 0.333 nan 8.230 nan 0.000 0.434 139 L N -0.806 120.352 121.223 -0.107 0.000 2.093 139 L HA -0.213 4.120 4.340 -0.012 0.000 0.208 139 L C 2.505 179.393 176.870 0.030 0.000 1.085 139 L CA 0.662 55.441 54.840 -0.102 0.000 0.755 139 L CB -0.435 41.476 42.059 -0.247 0.000 0.904 139 L HN 0.268 nan 8.230 nan 0.000 0.435 140 L N -0.010 121.255 121.223 0.069 0.000 2.265 140 L HA -0.126 4.207 4.340 -0.012 0.000 0.215 140 L C 1.526 178.524 176.870 0.214 0.000 1.117 140 L CA 1.724 56.651 54.840 0.145 0.000 0.782 140 L CB -0.173 41.954 42.059 0.113 0.000 0.914 140 L HN 0.171 nan 8.230 nan 0.000 0.441 141 L N -1.416 119.922 121.223 0.191 0.000 3.017 141 L HA 0.274 4.607 4.340 -0.012 0.000 0.255 141 L C 1.036 178.101 176.870 0.326 0.000 1.247 141 L CA -0.047 54.993 54.840 0.333 0.000 1.038 141 L CB -0.118 42.009 42.059 0.114 0.000 1.380 141 L HN -0.002 nan 8.230 nan 0.000 0.548 142 S N -1.060 114.782 115.700 0.236 0.000 2.666 142 S HA 0.172 4.635 4.470 -0.012 0.000 0.239 142 S C 0.476 175.194 174.600 0.198 0.000 1.031 142 S CA -0.036 58.288 58.200 0.208 0.000 1.015 142 S CB 0.802 64.118 63.200 0.194 0.000 0.981 142 S HN 0.250 nan 8.310 nan 0.000 0.547 143 T N 2.529 117.186 114.554 0.171 0.000 2.906 143 T HA 0.576 4.918 4.350 -0.012 0.000 0.302 143 T C -0.415 174.311 174.700 0.043 0.000 1.002 143 T CA -0.515 61.625 62.100 0.066 0.000 0.988 143 T CB 1.463 70.381 68.868 0.083 0.000 0.972 143 T HN 0.137 nan 8.240 nan 0.000 0.447 144 V N 1.625 121.497 119.914 -0.071 0.000 3.126 144 V HA 0.868 4.981 4.120 -0.012 0.000 0.314 144 V C -3.121 172.902 176.094 -0.118 0.000 1.138 144 V CA -3.470 58.790 62.300 -0.068 0.000 1.034 144 V CB 1.836 33.556 31.823 -0.172 0.000 1.075 144 V HN 0.396 nan 8.190 nan 0.000 0.442 145 P HA 0.320 nan 4.420 nan 0.000 0.271 145 P C 0.173 177.441 177.300 -0.053 0.000 1.216 145 P CA -0.155 62.961 63.100 0.026 0.000 0.771 145 P CB 0.554 32.312 31.700 0.096 0.000 0.864 146 K N 1.429 121.793 120.400 -0.060 0.000 2.209 146 K HA -0.129 4.183 4.320 -0.012 0.000 0.204 146 K C 0.625 177.198 176.600 -0.044 0.000 1.048 146 K CA 1.262 57.513 56.287 -0.060 0.000 0.940 146 K CB -0.156 32.312 32.500 -0.054 0.000 0.729 146 K HN 0.502 nan 8.250 nan 0.000 0.451 147 D N 0.103 120.484 120.400 -0.030 0.000 2.349 147 D HA 0.063 4.695 4.640 -0.012 0.000 0.224 147 D C 0.765 177.040 176.300 -0.041 0.000 1.029 147 D CA 0.581 54.563 54.000 -0.030 0.000 0.879 147 D CB 0.394 41.182 40.800 -0.019 0.000 0.906 147 D HN 0.314 nan 8.370 nan 0.000 0.528 148 G N 0.247 109.013 108.800 -0.056 0.000 2.746 148 G HA2 -0.188 3.764 3.960 -0.012 0.000 0.685 148 G HA3 -0.188 3.764 3.960 -0.012 0.000 0.685 148 G C -0.662 174.180 174.900 -0.095 0.000 1.350 148 G CA -0.819 44.233 45.100 -0.080 0.000 0.837 148 G HN 0.172 nan 8.290 nan 0.000 0.564 149 L N -0.174 120.970 121.223 -0.132 0.000 2.365 149 L HA 0.537 4.870 4.340 -0.012 0.000 0.267 149 L C 1.772 178.584 176.870 -0.098 0.000 1.033 149 L CA -1.036 53.722 54.840 -0.137 0.000 0.802 149 L CB 1.424 43.343 42.059 -0.234 0.000 1.267 149 L HN 0.762 nan 8.230 nan 0.000 0.457 150 K N -0.315 120.024 120.400 -0.101 0.000 2.186 150 K HA 0.055 4.367 4.320 -0.012 0.000 0.202 150 K C 0.577 177.136 176.600 -0.068 0.000 1.052 150 K CA 0.751 56.959 56.287 -0.131 0.000 0.965 150 K CB 0.168 32.493 32.500 -0.293 0.000 0.746 150 K HN 0.406 nan 8.250 nan 0.000 0.457 151 S N 1.397 117.088 115.700 -0.015 0.000 2.449 151 S HA 0.066 4.528 4.470 -0.012 0.000 0.237 151 S C 0.701 175.346 174.600 0.075 0.000 1.214 151 S CA -0.335 57.884 58.200 0.033 0.000 1.226 151 S CB 0.735 63.970 63.200 0.058 0.000 0.904 151 S HN 0.158 nan 8.310 nan 0.000 0.490 152 Q N 3.297 123.123 119.800 0.044 0.000 2.082 152 Q HA -0.209 4.124 4.340 -0.012 0.000 0.211 152 Q C 2.108 178.200 176.000 0.154 0.000 1.002 152 Q CA 2.516 58.373 55.803 0.090 0.000 0.868 152 Q CB -0.669 28.089 28.738 0.033 0.000 0.931 152 Q HN 0.641 nan 8.270 nan 0.000 0.414 153 A N -0.673 122.200 122.820 0.088 0.000 1.892 153 A HA -0.246 4.066 4.320 -0.012 0.000 0.218 153 A C 2.341 179.973 177.584 0.081 0.000 1.188 153 A CA 2.296 54.376 52.037 0.071 0.000 0.631 153 A CB -1.335 17.689 19.000 0.039 0.000 0.822 153 A HN 0.484 nan 8.150 nan 0.000 0.447 154 S N -1.806 113.946 115.700 0.087 0.000 2.382 154 S HA -0.146 4.317 4.470 -0.012 0.000 0.228 154 S C 1.735 176.401 174.600 0.110 0.000 1.027 154 S CA 1.530 59.777 58.200 0.078 0.000 0.991 154 S CB -0.535 62.706 63.200 0.068 0.000 0.823 154 S HN 0.580 nan 8.310 nan 0.000 0.469 155 F N 2.697 122.659 119.950 0.020 0.000 2.069 155 F HA -0.123 4.399 4.527 -0.009 0.000 0.298 155 F C 2.001 177.828 175.800 0.046 0.000 1.113 155 F CA 2.202 60.226 58.000 0.039 0.000 1.214 155 F CB -0.696 38.323 39.000 0.032 0.000 0.978 155 F HN 0.198 nan 8.300 nan 0.000 0.474 156 D N 0.294 120.738 120.400 0.073 0.000 2.133 156 D HA -0.246 4.387 4.640 -0.012 0.000 0.195 156 D C 2.172 178.411 176.300 -0.101 0.000 0.997 156 D CA 1.696 55.671 54.000 -0.041 0.000 0.840 156 D CB -0.604 40.236 40.800 0.067 0.000 0.947 156 D HN 0.554 nan 8.370 nan 0.000 0.452 157 E N 0.108 120.279 120.200 -0.049 0.000 2.051 157 E HA -0.168 4.174 4.350 -0.012 0.000 0.192 157 E C 2.149 178.703 176.600 -0.077 0.000 0.991 157 E CA 0.617 56.988 56.400 -0.049 0.000 0.799 157 E CB -0.081 29.606 29.700 -0.021 0.000 0.748 157 E HN 0.179 nan 8.360 nan 0.000 0.449 158 M N 0.416 119.967 119.600 -0.082 0.000 2.065 158 M HA -0.229 4.244 4.480 -0.012 0.000 0.259 158 M C 2.497 178.783 176.300 -0.023 0.000 1.069 158 M CA 1.691 56.968 55.300 -0.038 0.000 1.110 158 M CB -0.116 32.494 32.600 0.016 0.000 1.328 158 M HN -0.043 nan 8.290 nan 0.000 0.405 159 R N -0.189 120.188 120.500 -0.204 0.000 2.083 159 R HA -0.233 4.100 4.340 -0.012 0.000 0.237 159 R C 2.155 178.446 176.300 -0.015 0.000 1.137 159 R CA 2.320 58.324 56.100 -0.161 0.000 0.951 159 R CB -0.372 29.680 30.300 -0.413 0.000 0.851 159 R HN 0.407 nan 8.270 nan 0.000 0.434 160 M N 1.200 120.768 119.600 -0.052 0.000 2.159 160 M HA -0.131 4.342 4.480 -0.012 0.000 0.263 160 M C 1.405 177.692 176.300 -0.022 0.000 1.063 160 M CA 1.642 56.935 55.300 -0.010 0.000 1.110 160 M CB -0.417 32.166 32.600 -0.028 0.000 1.374 160 M HN 0.142 nan 8.290 nan 0.000 0.411 161 N N -0.756 117.891 118.700 -0.089 0.000 2.104 161 N HA -0.179 4.553 4.740 -0.012 0.000 0.190 161 N C 1.649 177.023 175.510 -0.228 0.000 1.024 161 N CA 1.664 54.598 53.050 -0.193 0.000 0.853 161 N CB -0.586 37.708 38.487 -0.322 0.000 1.008 161 N HN 0.479 nan 8.380 nan 0.000 0.424 162 Y N 1.168 121.457 120.300 -0.018 0.000 2.373 162 Y HA 0.114 4.656 4.550 -0.013 0.000 0.293 162 Y C 2.277 178.197 175.900 0.033 0.000 1.129 162 Y CA 0.282 58.377 58.100 -0.008 0.000 1.226 162 Y CB -0.274 38.168 38.460 -0.029 0.000 1.000 162 Y HN 0.027 nan 8.280 nan 0.000 0.549 163 I N -0.180 120.504 120.570 0.191 0.000 2.252 163 I HA -0.301 3.862 4.170 -0.012 0.000 0.245 163 I C 2.134 178.346 176.117 0.159 0.000 1.102 163 I CA 1.426 62.861 61.300 0.224 0.000 1.385 163 I CB -0.310 37.859 38.000 0.282 0.000 1.064 163 I HN 0.135 nan 8.210 nan 0.000 0.414 164 K N 0.331 120.775 120.400 0.073 0.000 2.097 164 K HA -0.229 4.084 4.320 -0.012 0.000 0.206 164 K C 2.044 178.665 176.600 0.035 0.000 1.049 164 K CA 1.307 57.611 56.287 0.029 0.000 0.933 164 K CB -0.131 32.361 32.500 -0.013 0.000 0.717 164 K HN 0.090 nan 8.250 nan 0.000 0.442 165 E N 1.405 121.620 120.200 0.025 0.000 2.110 165 E HA -0.178 4.164 4.350 -0.012 0.000 0.193 165 E C 1.760 178.402 176.600 0.070 0.000 0.988 165 E CA 0.740 57.158 56.400 0.031 0.000 0.804 165 E CB -0.160 29.553 29.700 0.022 0.000 0.745 165 E HN 0.128 nan 8.360 nan 0.000 0.458 166 L N 0.697 121.983 121.223 0.105 0.000 2.046 166 L HA -0.082 4.250 4.340 -0.012 0.000 0.208 166 L C 2.092 179.044 176.870 0.137 0.000 1.077 166 L CA 1.798 56.706 54.840 0.113 0.000 0.747 166 L CB -0.360 41.776 42.059 0.128 0.000 0.896 166 L HN 0.012 nan 8.230 nan 0.000 0.432 167 R N -0.779 119.813 120.500 0.152 0.000 2.120 167 R HA -0.160 4.173 4.340 -0.012 0.000 0.234 167 R C 2.425 178.777 176.300 0.087 0.000 1.123 167 R CA 1.376 57.557 56.100 0.135 0.000 0.975 167 R CB -0.370 29.964 30.300 0.057 0.000 0.866 167 R HN 0.421 nan 8.270 nan 0.000 0.446 168 R N 0.739 121.278 120.500 0.064 0.000 2.066 168 R HA -0.104 4.229 4.340 -0.012 0.000 0.232 168 R C 2.166 178.497 176.300 0.052 0.000 1.131 168 R CA 1.522 57.650 56.100 0.047 0.000 0.955 168 R CB -0.232 30.089 30.300 0.035 0.000 0.851 168 R HN 0.189 nan 8.270 nan 0.000 0.432 169 A N 1.093 123.948 122.820 0.058 0.000 1.940 169 A HA -0.148 4.165 4.320 -0.012 0.000 0.219 169 A C 2.156 179.781 177.584 0.068 0.000 1.176 169 A CA 1.455 53.525 52.037 0.055 0.000 0.631 169 A CB -0.519 18.509 19.000 0.047 0.000 0.814 169 A HN 0.386 nan 8.150 nan 0.000 0.446 170 I N -0.210 120.412 120.570 0.087 0.000 2.179 170 I HA -0.170 3.992 4.170 -0.012 0.000 0.242 170 I C 1.962 178.121 176.117 0.069 0.000 1.088 170 I CA 0.495 61.853 61.300 0.096 0.000 1.357 170 I CB -0.581 37.504 38.000 0.142 0.000 1.051 170 I HN 0.381 nan 8.210 nan 0.000 0.409 176 N N -1.140 117.489 118.700 -0.119 0.000 2.327 176 N HA 0.308 5.041 4.740 -0.012 0.000 0.257 176 N C 0.575 175.906 175.510 -0.298 0.000 1.281 176 N CA -0.303 52.640 53.050 -0.177 0.000 0.942 176 N CB 0.244 38.627 38.487 -0.172 0.000 1.199 176 N HN 0.332 nan 8.380 nan 0.000 0.532 177 S N -0.812 114.625 115.700 -0.438 0.000 2.368 177 S HA -0.196 4.267 4.470 -0.012 0.000 0.225 177 S C 1.785 175.563 174.600 -1.371 0.000 1.030 177 S CA 1.223 58.945 58.200 -0.796 0.000 0.999 177 S CB -0.642 62.085 63.200 -0.789 0.000 0.844 177 S HN 0.675 nan 8.310 nan 0.000 0.459 178 S N 1.048 116.079 115.700 -1.116 0.000 2.382 178 S HA -0.142 4.321 4.470 -0.012 0.000 0.228 178 S C 1.954 176.413 174.600 -0.236 0.000 1.027 178 S CA 1.118 58.898 58.200 -0.700 0.000 0.991 178 S CB -0.281 62.758 63.200 -0.268 0.000 0.823 178 S HN 0.540 nan 8.310 nan 0.000 0.469 179 Q N 0.379 120.048 119.800 -0.217 0.000 2.167 179 Q HA -0.028 4.305 4.340 -0.012 0.000 0.202 179 Q C 1.869 177.857 176.000 -0.021 0.000 0.970 179 Q CA 1.224 56.983 55.803 -0.072 0.000 0.855 179 Q CB -0.207 28.490 28.738 -0.068 0.000 0.911 179 Q HN 0.494 nan 8.270 nan 0.000 0.438 180 N N -0.111 118.526 118.700 -0.105 0.000 2.188 180 N HA -0.136 4.597 4.740 -0.012 0.000 0.184 180 N C 1.338 176.977 175.510 0.215 0.000 1.018 180 N CA 0.948 54.006 53.050 0.014 0.000 0.858 180 N CB -0.170 38.282 38.487 -0.058 0.000 0.989 180 N HN 0.360 nan 8.380 nan 0.000 0.426 181 W N 2.079 123.441 121.300 0.103 0.000 2.355 181 W HA -0.038 4.616 4.660 -0.011 0.000 0.309 181 W C 2.360 179.019 176.519 0.233 0.000 1.206 181 W CA 0.403 57.838 57.345 0.150 0.000 1.284 181 W CB -1.285 28.232 29.460 0.095 0.000 1.145 181 W HN 0.294 nan 8.180 nan 0.000 0.502 182 Q N 0.681 120.710 119.800 0.382 0.000 2.096 182 Q HA -0.236 4.096 4.340 -0.012 0.000 0.204 182 Q C 2.441 178.612 176.000 0.284 0.000 0.982 182 Q CA 2.113 58.075 55.803 0.266 0.000 0.850 182 Q CB -0.304 28.516 28.738 0.138 0.000 0.901 182 Q HN 0.181 nan 8.270 nan 0.000 0.422 183 R N -0.713 119.932 120.500 0.242 0.000 2.092 183 R HA -0.140 4.193 4.340 -0.012 0.000 0.231 183 R C 2.114 178.558 176.300 0.240 0.000 1.119 183 R CA 1.306 57.529 56.100 0.205 0.000 0.970 183 R CB -0.337 30.057 30.300 0.157 0.000 0.864 183 R HN 0.358 nan 8.270 nan 0.000 0.440 184 F N 0.109 120.164 119.950 0.175 0.000 2.134 184 F HA -0.240 4.279 4.527 -0.014 0.000 0.299 184 F C 1.870 177.762 175.800 0.154 0.000 1.097 184 F CA 1.574 59.652 58.000 0.129 0.000 1.264 184 F CB -0.522 38.568 39.000 0.149 0.000 1.001 184 F HN 0.064 nan 8.300 nan 0.000 0.479 185 Y N 1.149 121.589 120.300 0.233 0.000 2.128 185 Y HA -0.298 4.245 4.550 -0.012 0.000 0.284 185 Y C 2.542 178.493 175.900 0.084 0.000 1.154 185 Y CA 2.345 60.578 58.100 0.221 0.000 1.149 185 Y CB -0.528 38.092 38.460 0.266 0.000 0.976 185 Y HN 0.188 nan 8.280 nan 0.000 0.505 186 Q N -0.168 119.804 119.800 0.287 0.000 2.079 186 Q HA -0.169 4.163 4.340 -0.012 0.000 0.200 186 Q C 2.303 178.306 176.000 0.006 0.000 0.974 186 Q CA 1.812 57.701 55.803 0.144 0.000 0.840 186 Q CB -0.196 28.630 28.738 0.147 0.000 0.898 186 Q HN 0.521 nan 8.270 nan 0.000 0.430 187 L N 0.437 121.639 121.223 -0.036 0.000 2.093 187 L HA -0.130 4.202 4.340 -0.012 0.000 0.208 187 L C 2.607 179.339 176.870 -0.230 0.000 1.085 187 L CA 1.509 56.300 54.840 -0.082 0.000 0.755 187 L CB -0.749 41.267 42.059 -0.071 0.000 0.904 187 L HN 0.399 nan 8.230 nan 0.000 0.435 188 T N -4.042 110.251 114.554 -0.436 0.000 3.023 188 T HA -0.067 4.276 4.350 -0.012 0.000 0.266 188 T C 1.905 176.522 174.700 -0.139 0.000 1.093 188 T CA 0.308 62.062 62.100 -0.576 0.000 1.129 188 T CB -0.028 68.167 68.868 -1.122 0.000 0.899 188 T HN 0.044 nan 8.240 nan 0.000 0.491 189 K N 0.807 121.142 120.400 -0.109 0.000 2.057 189 K HA 0.131 4.443 4.320 -0.012 0.000 0.206 189 K C 2.173 178.724 176.600 -0.081 0.000 1.050 189 K CA 0.685 56.868 56.287 -0.173 0.000 0.935 189 K CB -0.752 31.568 32.500 -0.299 0.000 0.715 189 K HN 0.345 nan 8.250 nan 0.000 0.439 190 L N 1.514 122.697 121.223 -0.067 0.000 2.046 190 L HA -0.126 4.206 4.340 -0.012 0.000 0.208 190 L C 2.062 178.909 176.870 -0.038 0.000 1.077 190 L CA 1.456 56.276 54.840 -0.034 0.000 0.747 190 L CB -0.605 41.469 42.059 0.025 0.000 0.896 190 L HN 0.068 nan 8.230 nan 0.000 0.432 191 L N -0.606 120.572 121.223 -0.076 0.000 2.012 191 L HA -0.247 4.086 4.340 -0.012 0.000 0.210 191 L C 2.296 179.116 176.870 -0.083 0.000 1.073 191 L CA 1.598 56.362 54.840 -0.126 0.000 0.748 191 L CB -0.922 41.049 42.059 -0.146 0.000 0.891 191 L HN 0.267 nan 8.230 nan 0.000 0.431 192 D N -0.361 120.072 120.400 0.055 0.000 2.144 192 D HA -0.159 4.474 4.640 -0.012 0.000 0.199 192 D C 2.377 178.719 176.300 0.069 0.000 0.984 192 D CA 1.584 55.681 54.000 0.162 0.000 0.834 192 D CB -0.123 40.803 40.800 0.210 0.000 0.955 192 D HN 0.335 nan 8.370 nan 0.000 0.465 193 S N -0.402 115.293 115.700 -0.009 0.000 2.469 193 S HA -0.125 4.338 4.470 -0.012 0.000 0.238 193 S C 1.857 176.417 174.600 -0.066 0.000 0.998 193 S CA 0.544 58.728 58.200 -0.027 0.000 0.957 193 S CB -0.202 62.971 63.200 -0.046 0.000 0.764 193 S HN 0.064 nan 8.310 nan 0.000 0.514 194 M N 1.624 121.134 119.600 -0.150 0.000 2.229 194 M HA -0.027 4.445 4.480 -0.012 0.000 0.264 194 M C 2.031 178.210 176.300 -0.202 0.000 1.063 194 M CA 1.335 56.518 55.300 -0.195 0.000 1.114 194 M CB -1.616 30.815 32.600 -0.281 0.000 1.387 194 M HN 0.465 nan 8.290 nan 0.000 0.420 195 H N 0.386 119.434 119.070 -0.036 0.000 2.319 195 H HA -0.137 4.412 4.556 -0.010 0.000 0.299 195 H C 1.623 176.924 175.328 -0.044 0.000 1.092 195 H CA 1.586 57.608 56.048 -0.043 0.000 1.302 195 H CB -0.427 29.314 29.762 -0.035 0.000 1.373 195 H HN 0.346 nan 8.280 nan 0.000 0.497 196 D N 0.580 121.027 120.400 0.078 0.000 2.117 196 D HA -0.104 4.529 4.640 -0.012 0.000 0.198 196 D C 2.432 178.728 176.300 -0.005 0.000 0.982 196 D CA 0.357 54.374 54.000 0.029 0.000 0.828 196 D CB -0.448 40.363 40.800 0.018 0.000 0.967 196 D HN 0.161 nan 8.370 nan 0.000 0.464 197 L N 0.728 121.936 121.223 -0.025 0.000 1.994 197 L HA -0.151 4.182 4.340 -0.012 0.000 0.208 197 L C 2.214 179.052 176.870 -0.053 0.000 1.071 197 L CA 1.445 56.260 54.840 -0.042 0.000 0.745 197 L CB -0.634 41.392 42.059 -0.055 0.000 0.892 197 L HN -0.125 nan 8.230 nan 0.000 0.431 198 V N 0.480 120.352 119.914 -0.069 0.000 2.392 198 V HA -0.242 3.871 4.120 -0.012 0.000 0.249 198 V C 2.647 178.680 176.094 -0.101 0.000 1.059 198 V CA 1.732 63.968 62.300 -0.106 0.000 1.051 198 V CB -1.695 30.056 31.823 -0.120 0.000 0.658 198 V HN 0.683 nan 8.190 nan 0.000 0.455 199 G N 0.064 108.834 108.800 -0.049 0.000 2.440 199 G HA2 -0.181 3.772 3.960 -0.012 0.000 0.218 199 G HA3 -0.181 3.772 3.960 -0.012 0.000 0.218 199 G C 1.596 176.471 174.900 -0.042 0.000 1.154 199 G CA 0.981 46.059 45.100 -0.036 0.000 0.767 199 G HN 0.589 nan 8.290 nan 0.000 0.552 200 G N 0.616 109.397 108.800 -0.031 0.000 2.403 200 G HA2 -0.055 3.898 3.960 -0.012 0.000 0.216 200 G HA3 -0.055 3.898 3.960 -0.012 0.000 0.216 200 G C 1.807 176.704 174.900 -0.005 0.000 1.154 200 G CA 0.599 45.690 45.100 -0.014 0.000 0.784 200 G HN 0.416 nan 8.290 nan 0.000 0.538 201 L N -0.086 121.114 121.223 -0.038 0.000 2.017 201 L HA 0.011 4.344 4.340 -0.012 0.000 0.208 201 L C 2.881 179.697 176.870 -0.089 0.000 1.073 201 L CA 0.646 55.471 54.840 -0.026 0.000 0.745 201 L CB -0.434 41.579 42.059 -0.076 0.000 0.894 201 L HN 0.160 nan 8.230 nan 0.000 0.432 202 L N -0.524 120.546 121.223 -0.255 0.000 2.141 202 L HA -0.229 4.103 4.340 -0.012 0.000 0.209 202 L C 2.713 179.250 176.870 -0.555 0.000 1.094 202 L CA 1.100 55.586 54.840 -0.591 0.000 0.763 202 L CB -0.418 41.219 42.059 -0.704 0.000 0.908 202 L HN 0.402 nan 8.230 nan 0.000 0.437 203 Q N -0.212 119.493 119.800 -0.158 0.000 2.050 203 Q HA -0.267 4.066 4.340 -0.012 0.000 0.202 203 Q C 2.207 178.349 176.000 0.237 0.000 0.980 203 Q CA 1.911 57.757 55.803 0.072 0.000 0.840 203 Q CB -0.150 28.649 28.738 0.103 0.000 0.898 203 Q HN 0.390 nan 8.270 nan 0.000 0.424 204 F N 0.296 120.280 119.950 0.057 0.000 2.259 204 F HA -0.142 4.378 4.527 -0.013 0.000 0.298 204 F C 2.288 178.243 175.800 0.260 0.000 1.088 204 F CA 0.862 58.959 58.000 0.162 0.000 1.358 204 F CB -0.842 38.222 39.000 0.105 0.000 1.040 204 F HN 0.346 nan 8.300 nan 0.000 0.505 205 C N 0.145 119.535 119.300 0.151 0.000 2.432 205 C HA -0.200 4.252 4.460 -0.012 0.000 0.277 205 C C 2.885 178.088 174.990 0.355 0.000 1.249 205 C CA 1.021 60.164 59.018 0.209 0.000 1.725 205 C CB -1.688 26.135 27.740 0.139 0.000 2.028 205 C HN 0.419 nan 8.230 nan 0.000 0.477 206 F N -0.033 120.047 119.950 0.217 0.000 2.134 206 F HA 0.005 4.524 4.527 -0.013 0.000 0.299 206 F C 2.283 178.212 175.800 0.215 0.000 1.097 206 F CA 1.449 59.566 58.000 0.195 0.000 1.264 206 F CB -1.903 37.198 39.000 0.169 0.000 1.001 206 F HN 0.356 nan 8.300 nan 0.000 0.479 207 Y N 1.532 122.008 120.300 0.293 0.000 2.145 207 Y HA -0.275 4.268 4.550 -0.013 0.000 0.286 207 Y C 2.775 178.725 175.900 0.083 0.000 1.145 207 Y CA 2.515 60.719 58.100 0.173 0.000 1.148 207 Y CB -0.755 37.811 38.460 0.177 0.000 0.981 207 Y HN 0.143 nan 8.280 nan 0.000 0.507 208 T N -2.025 112.557 114.554 0.045 0.000 2.951 208 T HA -0.196 4.147 4.350 -0.012 0.000 0.268 208 T C 1.772 176.528 174.700 0.094 0.000 1.073 208 T CA 1.033 63.132 62.100 -0.000 0.000 1.134 208 T CB -1.125 67.708 68.868 -0.058 0.000 0.884 208 T HN 0.397 nan 8.240 nan 0.000 0.479 209 F N 2.530 122.404 119.950 -0.127 0.000 2.075 209 F HA 0.011 4.530 4.527 -0.012 0.000 0.297 209 F C 2.224 177.821 175.800 -0.338 0.000 1.113 209 F CA 0.835 58.453 58.000 -0.636 0.000 1.218 209 F CB -0.702 37.922 39.000 -0.625 0.000 0.984 209 F HN -0.016 nan 8.300 nan 0.000 0.472 210 V N 0.302 120.062 119.914 -0.256 0.000 2.380 210 V HA -0.308 3.805 4.120 -0.012 0.000 0.251 210 V C 1.539 177.413 176.094 -0.367 0.000 1.063 210 V CA 2.269 64.371 62.300 -0.329 0.000 1.055 210 V CB -0.718 31.029 31.823 -0.126 0.000 0.657 210 V HN 0.467 nan 8.190 nan 0.000 0.455 211 Q N -1.228 118.371 119.800 -0.335 0.000 2.206 211 Q HA 0.204 4.537 4.340 -0.012 0.000 0.265 211 Q C 1.805 177.703 176.000 -0.170 0.000 0.866 211 Q CA 0.202 55.847 55.803 -0.262 0.000 1.073 211 Q CB 0.673 29.229 28.738 -0.304 0.000 1.165 211 Q HN 0.536 nan 8.270 nan 0.000 0.465 212 S N 1.109 116.693 115.700 -0.194 0.000 2.369 212 S HA -0.264 4.199 4.470 -0.012 0.000 0.225 212 S C 1.815 176.404 174.600 -0.019 0.000 1.043 212 S CA 1.661 59.836 58.200 -0.041 0.000 1.074 212 S CB 0.199 63.337 63.200 -0.103 0.000 0.962 212 S HN 0.402 nan 8.310 nan 0.000 0.433 213 Q N 0.727 120.485 119.800 -0.070 0.000 2.046 213 Q HA 0.044 4.377 4.340 -0.012 0.000 0.200 213 Q C 2.620 178.605 176.000 -0.026 0.000 0.975 213 Q CA 1.577 57.356 55.803 -0.039 0.000 0.836 213 Q CB -1.138 27.565 28.738 -0.057 0.000 0.896 213 Q HN 0.684 nan 8.270 nan 0.000 0.428 214 A N 0.665 123.458 122.820 -0.045 0.000 1.972 214 A HA -0.097 4.216 4.320 -0.012 0.000 0.219 214 A C 2.005 179.588 177.584 -0.003 0.000 1.169 214 A CA 1.070 53.091 52.037 -0.027 0.000 0.635 214 A CB -0.439 18.536 19.000 -0.042 0.000 0.810 214 A HN 0.316 nan 8.150 nan 0.000 0.446 215 L N -1.180 120.043 121.223 -0.000 0.000 2.640 215 L HA 0.127 4.460 4.340 -0.012 0.000 0.230 215 L C 0.514 177.413 176.870 0.049 0.000 1.123 215 L CA 0.184 55.044 54.840 0.035 0.000 0.900 215 L CB 0.041 42.125 42.059 0.041 0.000 1.146 215 L HN 0.244 nan 8.230 nan 0.000 0.484 216 S N 0.401 116.125 115.700 0.039 0.000 3.706 216 S HA -0.117 4.345 4.470 -0.012 0.000 0.363 216 S C -0.055 174.582 174.600 0.062 0.000 0.999 216 S CA 0.112 58.342 58.200 0.049 0.000 1.143 216 S CB -1.183 62.046 63.200 0.048 0.000 0.902 216 S HN 0.166 nan 8.310 nan 0.000 0.476 217 V N 1.648 121.608 119.914 0.076 0.000 2.350 217 V HA 0.284 4.397 4.120 -0.012 0.000 0.285 217 V C 0.433 176.585 176.094 0.098 0.000 1.014 217 V CA -0.622 61.713 62.300 0.058 0.000 0.831 217 V CB 1.663 33.527 31.823 0.069 0.000 1.000 217 V HN 0.446 nan 8.190 nan 0.000 0.433 218 E N 3.996 124.204 120.200 0.012 0.000 2.331 218 E HA 0.521 4.864 4.350 -0.012 0.000 0.272 218 E C -1.331 175.230 176.600 -0.064 0.000 1.036 218 E CA -0.061 56.374 56.400 0.059 0.000 0.864 218 E CB 1.109 30.831 29.700 0.037 0.000 1.035 218 E HN 0.493 nan 8.360 nan 0.000 0.408 219 F N 2.778 122.759 119.950 0.052 0.000 2.547 219 F HA 0.327 4.847 4.527 -0.012 0.000 0.316 219 F C -1.971 173.861 175.800 0.053 0.000 1.121 219 F CA -2.309 55.736 58.000 0.076 0.000 0.911 219 F CB 1.508 40.611 39.000 0.172 0.000 1.179 219 F HN 0.295 nan 8.300 nan 0.000 0.443 220 P HA 0.185 nan 4.420 nan 0.000 0.276 220 P C 0.208 177.570 177.300 0.104 0.000 1.244 220 P CA -0.205 62.956 63.100 0.102 0.000 0.801 220 P CB 1.273 33.001 31.700 0.047 0.000 1.006 221 E N 0.169 120.410 120.200 0.069 0.000 2.130 221 E HA -0.234 4.109 4.350 -0.012 0.000 0.196 221 E C 1.722 178.333 176.600 0.018 0.000 0.998 221 E CA 1.392 57.822 56.400 0.049 0.000 0.806 221 E CB -0.284 29.436 29.700 0.032 0.000 0.738 221 E HN 0.342 nan 8.360 nan 0.000 0.459 222 M N 0.147 119.747 119.600 -0.001 0.000 2.202 222 M HA -0.167 4.305 4.480 -0.012 0.000 0.262 222 M C 1.721 177.962 176.300 -0.098 0.000 1.063 222 M CA 1.322 56.597 55.300 -0.042 0.000 1.097 222 M CB 0.066 32.641 32.600 -0.042 0.000 1.382 222 M HN 0.058 nan 8.290 nan 0.000 0.413 223 L N -1.666 119.514 121.223 -0.072 0.000 2.221 223 L HA 0.046 4.379 4.340 -0.012 0.000 0.202 223 L C 2.178 178.985 176.870 -0.105 0.000 1.074 223 L CA 0.767 55.523 54.840 -0.140 0.000 0.795 223 L CB -0.575 41.480 42.059 -0.007 0.000 0.960 223 L HN 0.082 nan 8.230 nan 0.000 0.458 224 V N -0.233 119.702 119.914 0.035 0.000 2.324 224 V HA -0.335 3.778 4.120 -0.012 0.000 0.250 224 V C 2.390 178.470 176.094 -0.024 0.000 1.060 224 V CA 1.966 64.321 62.300 0.093 0.000 1.042 224 V CB -0.576 31.370 31.823 0.205 0.000 0.650 224 V HN 0.481 nan 8.190 nan 0.000 0.450 225 E N -0.158 120.022 120.200 -0.033 0.000 2.051 225 E HA -0.194 4.149 4.350 -0.012 0.000 0.192 225 E C 2.212 178.751 176.600 -0.101 0.000 0.991 225 E CA 1.637 58.008 56.400 -0.049 0.000 0.799 225 E CB -0.218 29.459 29.700 -0.039 0.000 0.748 225 E HN 0.557 nan 8.360 nan 0.000 0.449 226 I N 1.015 121.497 120.570 -0.147 0.000 2.179 226 I HA -0.276 3.886 4.170 -0.012 0.000 0.242 226 I C 2.437 178.459 176.117 -0.159 0.000 1.088 226 I CA 1.123 62.324 61.300 -0.165 0.000 1.357 226 I CB -0.268 37.568 38.000 -0.273 0.000 1.051 226 I HN 0.111 nan 8.210 nan 0.000 0.409 227 I N -0.163 120.251 120.570 -0.260 0.000 2.315 227 I HA -0.283 3.879 4.170 -0.012 0.000 0.248 227 I C 2.769 178.593 176.117 -0.489 0.000 1.117 227 I CA 1.125 62.214 61.300 -0.352 0.000 1.404 227 I CB -0.376 37.181 38.000 -0.738 0.000 1.071 227 I HN 0.195 nan 8.210 nan 0.000 0.419 228 S N 0.494 115.943 115.700 -0.419 0.000 2.383 228 S HA -0.224 4.239 4.470 -0.012 0.000 0.229 228 S C 1.668 176.191 174.600 -0.129 0.000 1.030 228 S CA 1.881 59.977 58.200 -0.174 0.000 1.002 228 S CB -0.214 62.990 63.200 0.006 0.000 0.829 228 S HN 0.401 nan 8.310 nan 0.000 0.467 229 D N 0.202 120.531 120.400 -0.119 0.000 2.162 229 D HA -0.039 4.594 4.640 -0.012 0.000 0.205 229 D C 2.074 178.320 176.300 -0.090 0.000 0.964 229 D CA 0.700 54.648 54.000 -0.087 0.000 0.847 229 D CB -0.557 40.199 40.800 -0.073 0.000 0.988 229 D HN 0.576 nan 8.370 nan 0.000 0.480 230 Q N 0.847 120.599 119.800 -0.080 0.000 2.050 230 Q HA -0.142 4.191 4.340 -0.012 0.000 0.202 230 Q C 2.404 178.362 176.000 -0.069 0.000 0.980 230 Q CA 0.844 56.647 55.803 0.001 0.000 0.840 230 Q CB -0.239 28.610 28.738 0.184 0.000 0.898 230 Q HN 0.234 nan 8.270 nan 0.000 0.424 231 L N 1.149 122.162 121.223 -0.351 0.000 1.978 231 L HA -0.172 4.161 4.340 -0.012 0.000 0.218 231 L C -0.684 175.982 176.870 -0.341 0.000 1.075 231 L CA 2.014 56.403 54.840 -0.752 0.000 0.767 231 L CB -1.126 40.420 42.059 -0.854 0.000 0.890 231 L HN 0.279 nan 8.230 nan 0.000 0.434 232 P HA -0.203 nan 4.420 nan 0.000 0.215 232 P C 1.128 178.416 177.300 -0.019 0.000 1.153 232 P CA 1.704 64.754 63.100 -0.083 0.000 0.853 232 P CB -0.112 31.555 31.700 -0.056 0.000 0.788 233 K N -0.244 120.167 120.400 0.019 0.000 2.032 233 K HA -0.076 4.236 4.320 -0.012 0.000 0.209 233 K C 2.224 178.914 176.600 0.149 0.000 1.048 233 K CA 1.358 57.711 56.287 0.111 0.000 0.927 233 K CB -0.841 31.770 32.500 0.185 0.000 0.712 233 K HN -0.008 nan 8.250 nan 0.000 0.441 234 V N 1.460 121.481 119.914 0.178 0.000 2.358 234 V HA -0.241 3.872 4.120 -0.012 0.000 0.246 234 V C 2.311 178.473 176.094 0.112 0.000 1.047 234 V CA 1.435 63.844 62.300 0.182 0.000 1.035 234 V CB -0.346 31.676 31.823 0.332 0.000 0.658 234 V HN 0.351 nan 8.190 nan 0.000 0.452 235 M N -0.014 119.624 119.600 0.063 0.000 2.213 235 M HA -0.081 4.392 4.480 -0.012 0.000 0.263 235 M C 2.189 178.514 176.300 0.041 0.000 1.062 235 M CA 2.006 57.338 55.300 0.052 0.000 1.105 235 M CB -1.369 31.234 32.600 0.005 0.000 1.385 235 M HN 0.405 nan 8.290 nan 0.000 0.417 236 A N -0.683 122.157 122.820 0.033 0.000 2.238 236 A HA 0.374 4.687 4.320 -0.012 0.000 0.208 236 A C 1.555 179.152 177.584 0.023 0.000 1.177 236 A CA 0.877 52.930 52.037 0.026 0.000 0.804 236 A CB -0.806 18.208 19.000 0.023 0.000 0.823 236 A HN 0.647 nan 8.150 nan 0.000 0.482 237 G N -0.959 107.857 108.800 0.025 0.000 2.225 237 G HA2 -0.285 3.667 3.960 -0.012 0.000 0.264 237 G HA3 -0.285 3.667 3.960 -0.012 0.000 0.264 237 G C 0.555 175.446 174.900 -0.015 0.000 1.060 237 G CA 0.540 45.641 45.100 0.002 0.000 0.833 237 G HN 0.395 nan 8.290 nan 0.000 0.498 238 M N -0.387 119.215 119.600 0.004 0.000 2.558 238 M HA 0.315 4.788 4.480 -0.012 0.000 0.255 238 M C 1.545 177.800 176.300 -0.074 0.000 1.113 238 M CA 1.324 56.629 55.300 0.009 0.000 1.097 238 M CB 0.302 32.958 32.600 0.094 0.000 1.426 238 M HN 0.607 nan 8.290 nan 0.000 0.488 239 A N 1.551 124.242 122.820 -0.215 0.000 2.311 239 A HA 0.719 5.032 4.320 -0.012 0.000 0.334 239 A C -0.404 177.011 177.584 -0.281 0.000 1.139 239 A CA -0.663 51.105 52.037 -0.449 0.000 0.830 239 A CB 0.920 19.283 19.000 -1.063 0.000 1.234 239 A HN 0.330 nan 8.150 nan 0.000 0.483 240 K N 0.707 120.946 120.400 -0.268 0.000 2.508 240 K HA 0.727 5.039 4.320 -0.012 0.000 0.260 240 K C -3.317 173.151 176.600 -0.220 0.000 0.949 240 K CA -1.745 54.419 56.287 -0.204 0.000 0.834 240 K CB 2.574 34.984 32.500 -0.151 0.000 1.365 240 K HN 0.402 nan 8.250 nan 0.000 0.437 241 P HA 0.262 nan 4.420 nan 0.000 0.284 241 P C -0.783 176.366 177.300 -0.251 0.000 1.258 241 P CA -0.702 62.159 63.100 -0.398 0.000 0.824 241 P CB 1.050 32.153 31.700 -0.994 0.000 1.038 242 L N 2.822 123.958 121.223 -0.146 0.000 2.297 242 L HA 0.364 4.696 4.340 -0.012 0.000 0.277 242 L C 0.474 177.234 176.870 -0.184 0.000 1.040 242 L CA -0.632 54.127 54.840 -0.135 0.000 0.867 242 L CB 0.299 42.321 42.059 -0.063 0.000 1.244 242 L HN 0.220 nan 8.230 nan 0.000 0.433 243 L N 1.613 122.723 121.223 -0.189 0.000 2.439 243 L HA 0.275 4.608 4.340 -0.012 0.000 0.261 243 L C 0.487 177.196 176.870 -0.268 0.000 1.153 243 L CA -0.130 54.639 54.840 -0.117 0.000 0.808 243 L CB 0.849 42.878 42.059 -0.050 0.000 1.126 243 L HN 0.433 nan 8.230 nan 0.000 0.460 244 F N -1.434 118.476 119.950 -0.066 0.000 2.717 244 F HA 0.174 4.696 4.527 -0.008 0.000 0.295 244 F C 0.942 176.480 175.800 -0.437 0.000 1.117 244 F CA 0.012 57.873 58.000 -0.233 0.000 1.361 244 F CB 0.309 39.106 39.000 -0.338 0.000 1.112 244 F HN 0.363 nan 8.300 nan 0.000 0.594 245 H N 0.065 119.176 119.070 0.069 0.000 2.865 245 H HA 0.343 4.892 4.556 -0.012 0.000 0.372 245 H C -0.350 174.979 175.328 0.002 0.000 1.173 245 H CA -1.010 55.039 56.048 0.002 0.000 1.147 245 H CB 1.859 31.571 29.762 -0.084 0.000 1.805 245 H HN -0.037 nan 8.280 nan 0.000 0.553 246 K N 0.000 120.492 120.400 0.153 0.000 2.780 246 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 246 K CA 0.000 56.338 56.287 0.085 0.000 0.838 246 K CB 0.000 32.547 32.500 0.078 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543