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 1ig3_1_B DATA FIRST_RESID 21 DATA SEQUENCE MEHAFTPLEP LLPTGNLKYC LVVLNQPLDA RFRHLWKKAL LRACADGGAN DATA SEQUENCE HLYDLTEGER ESFLPEFVSG DFDSIRPEVK EYYTKKGCDL ISTPDQDHTD DATA SEQUENCE FTKCLQVLQR KIEEKELQVD VIVTLGGLGG RFDQIMASVN TLFQATHITP DATA SEQUENCE VPIIIIQKDS LIYLLQPGKH RLHVDTGMEG SWCGLIPVGQ PCNQVTTTGL DATA SEQUENCE KWNLTNDVLG FGTLVSTSNT YDGSGLVTVE TDHPLLWTMA IKS 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.273 176.300 -0.045 0.000 1.140 21 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 21 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 22 E N 0.541 120.722 120.200 -0.031 0.000 2.317 22 E HA 0.346 4.694 4.350 -0.002 0.000 0.270 22 E C -1.307 175.297 176.600 0.007 0.000 0.885 22 E CA -0.570 55.801 56.400 -0.048 0.000 0.760 22 E CB 2.555 32.232 29.700 -0.039 0.000 1.227 22 E HN 0.188 nan 8.360 nan 0.000 0.434 23 H N 1.369 120.344 119.070 -0.159 0.000 2.640 23 H HA 0.467 5.021 4.556 -0.002 0.000 0.297 23 H C -1.119 174.237 175.328 0.046 0.000 1.073 23 H CA -0.618 55.390 56.048 -0.067 0.000 1.305 23 H CB 0.753 30.448 29.762 -0.112 0.000 1.404 23 H HN 0.579 nan 8.280 nan 0.000 0.459 24 A N 5.590 128.306 122.820 -0.174 0.000 2.331 24 A HA 0.464 4.783 4.320 -0.002 0.000 0.283 24 A C -1.239 176.253 177.584 -0.152 0.000 1.142 24 A CA -0.307 51.669 52.037 -0.103 0.000 0.812 24 A CB 0.087 19.122 19.000 0.058 0.000 1.074 24 A HN 0.732 nan 8.150 nan 0.000 0.497 25 F N 0.693 120.499 119.950 -0.241 0.000 2.688 25 F HA 0.457 4.982 4.527 -0.002 0.000 0.308 25 F C -0.531 175.207 175.800 -0.103 0.000 1.117 25 F CA -0.311 57.554 58.000 -0.226 0.000 0.976 25 F CB 1.945 40.736 39.000 -0.348 0.000 1.291 25 F HN 0.422 nan 8.300 nan 0.000 0.439 26 T N 6.538 120.624 114.554 -0.779 0.000 3.060 26 T HA 0.228 4.576 4.350 -0.002 0.000 0.367 26 T C -2.117 171.992 174.700 -0.984 0.000 1.229 26 T CA -1.166 60.581 62.100 -0.589 0.000 1.104 26 T CB 1.234 69.914 68.868 -0.314 0.000 1.083 26 T HN 0.319 nan 8.240 nan 0.000 0.524 27 P HA -0.084 nan 4.420 nan 0.000 0.216 27 P C 1.084 178.182 177.300 -0.337 0.000 1.157 27 P CA 1.155 63.895 63.100 -0.601 0.000 0.880 27 P CB 0.145 31.786 31.700 -0.098 0.000 0.791 28 L N -1.142 119.940 121.223 -0.235 0.000 2.592 28 L HA 0.116 4.455 4.340 -0.002 0.000 0.227 28 L C 2.284 179.049 176.870 -0.175 0.000 1.127 28 L CA 0.195 54.938 54.840 -0.162 0.000 0.884 28 L CB -0.742 41.252 42.059 -0.109 0.000 1.065 28 L HN 0.036 nan 8.230 nan 0.000 0.457 29 E N 1.804 121.864 120.200 -0.233 0.000 2.114 29 E HA -0.230 4.119 4.350 -0.002 0.000 0.199 29 E C -0.696 175.814 176.600 -0.149 0.000 1.008 29 E CA 1.610 57.900 56.400 -0.183 0.000 0.810 29 E CB -0.393 29.182 29.700 -0.208 0.000 0.739 29 E HN 0.323 nan 8.360 nan 0.000 0.456 30 P HA -0.121 nan 4.420 nan 0.000 0.225 30 P C 0.821 178.024 177.300 -0.162 0.000 1.148 30 P CA 0.991 63.901 63.100 -0.318 0.000 0.779 30 P CB 0.016 31.377 31.700 -0.565 0.000 0.780 31 L N -2.130 119.041 121.223 -0.087 0.000 2.492 31 L HA 0.040 4.378 4.340 -0.002 0.000 0.223 31 L C 1.090 177.981 176.870 0.036 0.000 1.132 31 L CA 0.016 54.859 54.840 0.005 0.000 0.850 31 L CB -0.517 41.525 42.059 -0.029 0.000 0.966 31 L HN -0.005 nan 8.230 nan 0.000 0.454 32 L N 1.044 122.275 121.223 0.013 0.000 2.426 32 L HA 0.057 4.396 4.340 -0.002 0.000 0.271 32 L C -1.083 175.815 176.870 0.047 0.000 1.169 32 L CA -1.273 53.564 54.840 -0.005 0.000 0.836 32 L CB 0.438 42.484 42.059 -0.022 0.000 1.112 32 L HN -0.154 nan 8.230 nan 0.000 0.465 33 P HA -0.066 nan 4.420 nan 0.000 0.219 33 P C 0.352 177.678 177.300 0.042 0.000 1.150 33 P CA 0.712 63.716 63.100 -0.159 0.000 0.814 33 P CB 0.035 31.631 31.700 -0.173 0.000 0.787 34 T N -2.994 111.574 114.554 0.023 0.000 2.922 34 T HA 0.648 4.997 4.350 -0.002 0.000 0.285 34 T C 0.323 175.048 174.700 0.042 0.000 1.005 34 T CA -0.136 61.982 62.100 0.030 0.000 1.061 34 T CB 1.279 70.145 68.868 -0.002 0.000 1.007 34 T HN 0.280 nan 8.240 nan 0.000 0.502 35 G N 0.962 109.784 108.800 0.036 0.000 2.362 35 G HA2 0.023 3.981 3.960 -0.002 0.000 0.656 35 G HA3 0.023 3.981 3.960 -0.002 0.000 0.656 35 G C -0.756 174.169 174.900 0.042 0.000 1.376 35 G CA -0.933 44.186 45.100 0.032 0.000 0.971 35 G HN 0.847 nan 8.290 nan 0.000 0.636 36 N N -0.361 118.358 118.700 0.031 0.000 2.480 36 N HA 0.273 5.011 4.740 -0.002 0.000 0.281 36 N C 0.038 175.573 175.510 0.042 0.000 1.381 36 N CA -0.506 52.560 53.050 0.027 0.000 0.903 36 N CB 0.738 39.231 38.487 0.010 0.000 1.274 36 N HN 0.442 nan 8.380 nan 0.000 0.505 37 L N 1.675 122.946 121.223 0.081 0.000 2.360 37 L HA 0.190 4.528 4.340 -0.002 0.000 0.276 37 L C -0.173 176.795 176.870 0.163 0.000 1.121 37 L CA 0.053 54.968 54.840 0.125 0.000 0.845 37 L CB 0.311 42.456 42.059 0.143 0.000 1.143 37 L HN -0.013 nan 8.230 nan 0.000 0.452 38 K N 6.711 127.177 120.400 0.110 0.000 2.267 38 K HA 0.383 4.701 4.320 -0.002 0.000 0.282 38 K C -1.440 175.231 176.600 0.119 0.000 1.078 38 K CA -0.298 56.011 56.287 0.036 0.000 0.903 38 K CB 0.608 33.115 32.500 0.013 0.000 1.111 38 K HN 0.611 nan 8.250 nan 0.000 0.475 39 Y N -1.288 119.001 120.300 -0.019 0.000 2.571 39 Y HA 0.517 5.065 4.550 -0.002 0.000 0.341 39 Y C -0.909 174.970 175.900 -0.036 0.000 1.076 39 Y CA -1.404 56.692 58.100 -0.007 0.000 1.029 39 Y CB 0.674 39.134 38.460 -0.000 0.000 1.308 39 Y HN 0.347 nan 8.280 nan 0.000 0.461 40 C N 2.801 122.175 119.300 0.122 0.000 2.365 40 C HA 0.735 5.194 4.460 -0.002 0.000 0.349 40 C C -0.478 174.603 174.990 0.151 0.000 1.191 40 C CA -0.619 58.416 59.018 0.028 0.000 2.114 40 C CB 1.178 28.948 27.740 0.051 0.000 2.367 40 C HN 0.820 nan 8.230 nan 0.000 0.530 41 L N 2.745 123.988 121.223 0.033 0.000 2.333 41 L HA 0.735 5.073 4.340 -0.002 0.000 0.280 41 L C -0.751 176.131 176.870 0.021 0.000 1.004 41 L CA 0.096 54.980 54.840 0.074 0.000 0.820 41 L CB 1.405 43.488 42.059 0.040 0.000 1.247 41 L HN 0.531 nan 8.230 nan 0.000 0.416 42 V N 5.807 125.760 119.914 0.065 0.000 2.409 42 V HA 0.470 4.588 4.120 -0.002 0.000 0.291 42 V C -0.469 175.645 176.094 0.033 0.000 1.020 42 V CA -0.713 61.607 62.300 0.034 0.000 0.848 42 V CB 1.874 33.745 31.823 0.080 0.000 0.990 42 V HN 0.474 nan 8.190 nan 0.000 0.430 43 V N 6.910 126.853 119.914 0.047 0.000 2.350 43 V HA 0.427 4.545 4.120 -0.002 0.000 0.276 43 V C 0.200 176.287 176.094 -0.012 0.000 1.028 43 V CA -0.274 62.062 62.300 0.060 0.000 0.860 43 V CB 1.190 33.109 31.823 0.159 0.000 0.990 43 V HN 0.624 nan 8.190 nan 0.000 0.453 44 L N 2.952 124.123 121.223 -0.085 0.000 2.472 44 L HA 0.473 4.812 4.340 -0.002 0.000 0.256 44 L C 0.922 177.746 176.870 -0.077 0.000 1.111 44 L CA -0.788 53.987 54.840 -0.108 0.000 0.800 44 L CB 0.433 42.353 42.059 -0.232 0.000 1.286 44 L HN 0.493 nan 8.230 nan 0.000 0.479 45 N N 1.510 120.186 118.700 -0.041 0.000 3.027 45 N HA 0.008 4.746 4.740 -0.002 0.000 0.309 45 N C -1.004 174.370 175.510 -0.225 0.000 1.222 45 N CA 0.321 53.365 53.050 -0.010 0.000 1.187 45 N CB -0.157 38.381 38.487 0.085 0.000 1.458 45 N HN 0.350 nan 8.380 nan 0.000 0.535 46 Q N 0.371 119.847 119.800 -0.540 0.000 2.462 46 Q HA 0.450 4.788 4.340 -0.002 0.000 0.285 46 Q C -2.703 172.807 176.000 -0.818 0.000 1.035 46 Q CA -1.775 53.673 55.803 -0.592 0.000 0.799 46 Q CB 1.822 30.407 28.738 -0.254 0.000 1.452 46 Q HN 0.207 nan 8.270 nan 0.000 0.404 47 P HA 0.081 nan 4.420 nan 0.000 0.269 47 P C -0.519 176.675 177.300 -0.177 0.000 1.209 47 P CA -0.259 62.710 63.100 -0.218 0.000 0.776 47 P CB 0.506 32.172 31.700 -0.056 0.000 0.876 48 L N 3.182 124.313 121.223 -0.153 0.000 2.326 48 L HA 0.245 4.583 4.340 -0.002 0.000 0.278 48 L C 0.734 177.582 176.870 -0.036 0.000 1.092 48 L CA 0.221 54.981 54.840 -0.132 0.000 0.810 48 L CB 0.194 42.048 42.059 -0.342 0.000 1.153 48 L HN 0.340 nan 8.230 nan 0.000 0.439 49 D N 1.453 121.877 120.400 0.039 0.000 2.354 49 D HA 0.200 4.838 4.640 -0.002 0.000 0.247 49 D C 0.889 177.256 176.300 0.112 0.000 1.138 49 D CA -0.172 53.866 54.000 0.064 0.000 0.958 49 D CB 1.394 42.235 40.800 0.069 0.000 1.144 49 D HN 0.594 nan 8.370 nan 0.000 0.458 50 A N 1.642 124.514 122.820 0.087 0.000 2.032 50 A HA -0.257 4.062 4.320 -0.002 0.000 0.221 50 A C 1.845 179.514 177.584 0.142 0.000 1.165 50 A CA 1.682 53.779 52.037 0.100 0.000 0.645 50 A CB -0.576 18.462 19.000 0.065 0.000 0.807 50 A HN 0.676 nan 8.150 nan 0.000 0.453 51 R N -1.614 118.971 120.500 0.141 0.000 2.328 51 R HA -0.027 4.312 4.340 -0.002 0.000 0.207 51 R C 1.749 178.173 176.300 0.206 0.000 1.056 51 R CA 1.115 57.308 56.100 0.156 0.000 1.016 51 R CB -0.813 29.559 30.300 0.119 0.000 0.872 51 R HN 0.427 nan 8.270 nan 0.000 0.471 52 F N 2.599 122.613 119.950 0.106 0.000 2.043 52 F HA -0.212 4.314 4.527 -0.002 0.000 0.297 52 F C 2.612 178.545 175.800 0.221 0.000 1.121 52 F CA 1.806 59.889 58.000 0.139 0.000 1.199 52 F CB -0.282 38.760 39.000 0.070 0.000 0.968 52 F HN -0.090 nan 8.300 nan 0.000 0.478 53 R N -0.995 119.515 120.500 0.017 0.000 2.112 53 R HA -0.308 4.031 4.340 -0.002 0.000 0.242 53 R C 2.451 178.788 176.300 0.061 0.000 1.137 53 R CA 2.194 58.293 56.100 -0.002 0.000 0.944 53 R CB -0.866 29.546 30.300 0.187 0.000 0.857 53 R HN 0.577 nan 8.270 nan 0.000 0.435 54 H N 0.103 119.193 119.070 0.034 0.000 2.353 54 H HA -0.057 4.497 4.556 -0.002 0.000 0.300 54 H C 1.962 177.335 175.328 0.074 0.000 1.090 54 H CA 1.957 58.038 56.048 0.056 0.000 1.327 54 H CB -0.267 29.523 29.762 0.048 0.000 1.383 54 H HN 0.188 nan 8.280 nan 0.000 0.508 55 L N -0.714 120.446 121.223 -0.105 0.000 2.046 55 L HA -0.199 4.139 4.340 -0.002 0.000 0.208 55 L C 2.561 179.434 176.870 0.005 0.000 1.077 55 L CA 1.206 56.001 54.840 -0.075 0.000 0.747 55 L CB -0.541 41.527 42.059 0.016 0.000 0.896 55 L HN 0.515 nan 8.230 nan 0.000 0.432 56 W N 1.641 122.763 121.300 -0.296 0.000 2.381 56 W HA -0.225 4.433 4.660 -0.002 0.000 0.301 56 W C 2.449 178.853 176.519 -0.193 0.000 1.205 56 W CA 1.760 58.947 57.345 -0.264 0.000 1.285 56 W CB -0.198 28.998 29.460 -0.441 0.000 1.133 56 W HN 0.161 nan 8.180 nan 0.000 0.521 57 K N 0.880 121.358 120.400 0.130 0.000 2.044 57 K HA -0.222 4.097 4.320 -0.002 0.000 0.210 57 K C 1.793 178.332 176.600 -0.102 0.000 1.049 57 K CA 1.981 58.297 56.287 0.049 0.000 0.927 57 K CB -0.316 32.220 32.500 0.060 0.000 0.713 57 K HN 0.017 nan 8.250 nan 0.000 0.443 58 K N 0.040 120.344 120.400 -0.161 0.000 2.417 58 K HA 0.174 4.492 4.320 -0.002 0.000 0.196 58 K C -0.134 176.185 176.600 -0.470 0.000 1.023 58 K CA -0.223 55.942 56.287 -0.203 0.000 1.122 58 K CB 0.890 33.329 32.500 -0.102 0.000 0.850 58 K HN 0.154 nan 8.250 nan 0.000 0.521 59 A N 1.086 123.561 122.820 -0.576 0.000 2.407 59 A HA 0.096 4.415 4.320 -0.002 0.000 0.248 59 A C 1.002 178.217 177.584 -0.616 0.000 1.082 59 A CA -0.284 51.203 52.037 -0.917 0.000 0.785 59 A CB 0.352 18.997 19.000 -0.592 0.000 1.020 59 A HN 0.347 nan 8.150 nan 0.000 0.489 60 L N 1.247 122.129 121.223 -0.568 0.000 2.240 60 L HA 0.310 4.649 4.340 -0.002 0.000 0.211 60 L C 0.202 176.916 176.870 -0.261 0.000 1.106 60 L CA 0.980 55.623 54.840 -0.330 0.000 0.793 60 L CB -0.055 41.857 42.059 -0.245 0.000 0.927 60 L HN 0.696 nan 8.230 nan 0.000 0.446 61 L N -0.383 120.666 121.223 -0.289 0.000 2.592 61 L HA 0.399 4.737 4.340 -0.002 0.000 0.258 61 L C -1.599 175.083 176.870 -0.313 0.000 0.926 61 L CA -0.822 53.880 54.840 -0.230 0.000 0.885 61 L CB 1.734 43.743 42.059 -0.084 0.000 1.380 61 L HN -0.062 nan 8.230 nan 0.000 0.415 62 R N 3.266 123.512 120.500 -0.424 0.000 2.670 62 R HA 0.939 5.277 4.340 -0.002 0.000 0.289 62 R C -1.052 175.001 176.300 -0.412 0.000 0.965 62 R CA -0.238 55.545 56.100 -0.528 0.000 0.899 62 R CB 2.101 31.666 30.300 -1.226 0.000 1.173 62 R HN 0.699 nan 8.270 nan 0.000 0.456 63 A N 0.939 123.531 122.820 -0.380 0.000 2.566 63 A HA 0.758 5.077 4.320 -0.002 0.000 0.292 63 A C -1.197 176.205 177.584 -0.303 0.000 1.112 63 A CA -0.684 50.976 52.037 -0.628 0.000 0.707 63 A CB 1.350 19.563 19.000 -1.311 0.000 1.302 63 A HN 0.715 nan 8.150 nan 0.000 0.409 64 C N 0.668 119.795 119.300 -0.288 0.000 2.507 64 C HA 0.859 5.317 4.460 -0.002 0.000 0.319 64 C C 0.595 175.572 174.990 -0.021 0.000 1.208 64 C CA -0.213 58.758 59.018 -0.078 0.000 1.619 64 C CB 1.054 28.775 27.740 -0.032 0.000 2.230 64 C HN 1.152 nan 8.230 nan 0.000 0.492 65 A N 3.436 126.285 122.820 0.049 0.000 2.271 65 A HA 0.594 4.913 4.320 -0.002 0.000 0.317 65 A C 0.578 178.235 177.584 0.122 0.000 1.245 65 A CA 0.170 52.278 52.037 0.119 0.000 0.857 65 A CB 0.242 19.329 19.000 0.145 0.000 1.175 65 A HN 1.203 nan 8.150 nan 0.000 0.512 66 D N 2.699 123.190 120.400 0.152 0.000 3.793 66 D HA -0.365 4.274 4.640 -0.002 0.000 0.154 66 D C 1.322 177.705 176.300 0.138 0.000 0.841 66 D CA 2.099 56.192 54.000 0.155 0.000 0.960 66 D CB -1.329 39.556 40.800 0.141 0.000 0.443 66 D HN 1.087 nan 8.370 nan 0.000 0.401 67 G N 0.398 109.278 108.800 0.133 0.000 2.499 67 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.221 67 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.221 67 G C 1.753 176.772 174.900 0.198 0.000 1.109 67 G CA 2.247 47.434 45.100 0.146 0.000 0.749 67 G HN 0.906 nan 8.290 nan 0.000 0.568 68 G N 1.174 110.069 108.800 0.158 0.000 2.503 68 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.221 68 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.221 68 G C 2.001 176.992 174.900 0.152 0.000 1.131 68 G CA 1.492 46.677 45.100 0.143 0.000 0.756 68 G HN 0.693 nan 8.290 nan 0.000 0.572 69 A N 1.152 124.051 122.820 0.131 0.000 1.933 69 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 69 A C 2.311 180.029 177.584 0.223 0.000 1.175 69 A CA 1.891 54.022 52.037 0.157 0.000 0.628 69 A CB -0.390 18.703 19.000 0.155 0.000 0.814 69 A HN 0.382 nan 8.150 nan 0.000 0.444 70 N N -0.311 118.463 118.700 0.124 0.000 2.084 70 N HA -0.156 4.583 4.740 -0.002 0.000 0.190 70 N C 1.535 177.034 175.510 -0.018 0.000 1.030 70 N CA 1.877 54.941 53.050 0.022 0.000 0.849 70 N CB -0.725 37.700 38.487 -0.102 0.000 1.012 70 N HN 0.735 nan 8.380 nan 0.000 0.423 71 H N 0.322 119.410 119.070 0.029 0.000 2.353 71 H HA -0.032 4.522 4.556 -0.002 0.000 0.300 71 H C 1.952 177.219 175.328 -0.102 0.000 1.090 71 H CA 0.935 56.957 56.048 -0.044 0.000 1.327 71 H CB -0.225 29.490 29.762 -0.079 0.000 1.383 71 H HN 0.065 nan 8.280 nan 0.000 0.508 72 L N -0.262 120.987 121.223 0.044 0.000 1.994 72 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 72 L C 2.108 178.980 176.870 0.004 0.000 1.071 72 L CA 1.634 56.432 54.840 -0.070 0.000 0.745 72 L CB -0.920 41.171 42.059 0.054 0.000 0.892 72 L HN 0.248 nan 8.230 nan 0.000 0.431 73 Y N 0.735 121.068 120.300 0.054 0.000 2.069 73 Y HA -0.345 4.204 4.550 -0.002 0.000 0.278 73 Y C 2.339 178.145 175.900 -0.156 0.000 1.175 73 Y CA 2.388 60.469 58.100 -0.031 0.000 1.134 73 Y CB -0.477 37.958 38.460 -0.041 0.000 0.965 73 Y HN 0.370 nan 8.280 nan 0.000 0.498 74 D N -0.071 120.318 120.400 -0.019 0.000 2.117 74 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 74 D C 2.172 178.346 176.300 -0.211 0.000 0.987 74 D CA 1.462 55.379 54.000 -0.137 0.000 0.829 74 D CB -0.573 40.184 40.800 -0.071 0.000 0.961 74 D HN 0.417 nan 8.370 nan 0.000 0.460 75 L N 0.892 121.985 121.223 -0.216 0.000 2.056 75 L HA -0.084 4.255 4.340 -0.002 0.000 0.207 75 L C 1.972 178.645 176.870 -0.329 0.000 1.078 75 L CA 1.733 56.411 54.840 -0.270 0.000 0.749 75 L CB -0.806 41.035 42.059 -0.363 0.000 0.901 75 L HN 0.051 nan 8.230 nan 0.000 0.433 76 T N -2.893 111.432 114.554 -0.381 0.000 3.235 76 T HA 0.056 4.404 4.350 -0.002 0.000 0.251 76 T C 0.717 175.235 174.700 -0.303 0.000 1.060 76 T CA -0.433 61.432 62.100 -0.391 0.000 0.949 76 T CB -0.745 67.864 68.868 -0.432 0.000 1.020 76 T HN 0.448 nan 8.240 nan 0.000 0.564 77 E N 0.845 120.839 120.200 -0.343 0.000 2.502 77 E HA 0.239 4.587 4.350 -0.002 0.000 0.261 77 E C 1.373 177.847 176.600 -0.211 0.000 0.974 77 E CA 1.120 57.312 56.400 -0.347 0.000 0.936 77 E CB -0.335 29.176 29.700 -0.316 0.000 0.926 77 E HN 0.541 nan 8.360 nan 0.000 0.459 78 G N 3.905 112.596 108.800 -0.181 0.000 2.241 78 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.244 78 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.244 78 G C 0.337 175.213 174.900 -0.039 0.000 0.998 78 G CA 0.545 45.588 45.100 -0.095 0.000 0.621 78 G HN 0.683 nan 8.290 nan 0.000 0.519 79 E N -0.626 119.560 120.200 -0.023 0.000 3.085 79 E HA 0.364 4.713 4.350 -0.002 0.000 0.179 79 E C 1.366 178.063 176.600 0.162 0.000 0.951 79 E CA -0.484 55.966 56.400 0.083 0.000 1.326 79 E CB -0.038 29.753 29.700 0.151 0.000 1.043 79 E HN 0.311 nan 8.360 nan 0.000 0.457 80 R N 1.471 122.002 120.500 0.051 0.000 2.117 80 R HA -0.140 4.199 4.340 -0.002 0.000 0.243 80 R C 1.435 177.908 176.300 0.288 0.000 1.143 80 R CA 1.932 58.098 56.100 0.111 0.000 0.968 80 R CB -0.157 30.029 30.300 -0.190 0.000 0.863 80 R HN 0.339 nan 8.270 nan 0.000 0.444 81 E N 0.109 120.456 120.200 0.245 0.000 2.333 81 E HA -0.108 4.240 4.350 -0.002 0.000 0.198 81 E C 1.424 178.105 176.600 0.134 0.000 1.007 81 E CA 0.964 57.494 56.400 0.217 0.000 0.845 81 E CB 0.091 29.883 29.700 0.153 0.000 0.766 81 E HN 0.240 nan 8.360 nan 0.000 0.507 82 S N -0.109 115.635 115.700 0.072 0.000 2.558 82 S HA 0.076 4.545 4.470 -0.002 0.000 0.217 82 S C 0.205 174.487 174.600 -0.530 0.000 0.975 82 S CA 0.200 58.290 58.200 -0.183 0.000 0.912 82 S CB 0.208 63.250 63.200 -0.262 0.000 0.776 82 S HN 0.124 nan 8.310 nan 0.000 0.526 83 F N 1.690 121.626 119.950 -0.023 0.000 2.542 83 F HA 0.449 4.974 4.527 -0.002 0.000 0.323 83 F C -0.558 175.309 175.800 0.113 0.000 1.411 83 F CA -0.551 57.265 58.000 -0.307 0.000 1.124 83 F CB 0.367 38.974 39.000 -0.655 0.000 1.331 83 F HN -0.093 nan 8.300 nan 0.000 0.560 84 L N 4.579 126.111 121.223 0.515 0.000 2.265 84 L HA 0.472 4.811 4.340 -0.002 0.000 0.289 84 L C -2.141 175.058 176.870 0.547 0.000 1.033 84 L CA -1.926 53.224 54.840 0.516 0.000 0.814 84 L CB 1.360 43.644 42.059 0.375 0.000 1.203 84 L HN 0.071 nan 8.230 nan 0.000 0.423 85 P HA 0.126 nan 4.420 nan 0.000 0.274 85 P C -0.078 177.266 177.300 0.072 0.000 1.231 85 P CA -0.361 62.866 63.100 0.211 0.000 0.790 85 P CB 1.635 33.374 31.700 0.065 0.000 0.951 86 E N 1.049 121.247 120.200 -0.004 0.000 2.085 86 E HA -0.047 4.301 4.350 -0.002 0.000 0.194 86 E C 0.569 177.301 176.600 0.220 0.000 0.994 86 E CA 1.802 58.260 56.400 0.097 0.000 0.801 86 E CB -0.420 29.348 29.700 0.113 0.000 0.743 86 E HN 0.629 nan 8.360 nan 0.000 0.453 87 F N -3.550 116.415 119.950 0.025 0.000 2.686 87 F HA 0.642 5.168 4.527 -0.002 0.000 0.311 87 F C -1.369 174.455 175.800 0.041 0.000 1.128 87 F CA -1.539 56.486 58.000 0.041 0.000 0.946 87 F CB 1.192 40.221 39.000 0.048 0.000 1.336 87 F HN -0.371 nan 8.300 nan 0.000 0.457 88 V N 2.410 122.455 119.914 0.218 0.000 2.525 88 V HA 0.681 4.800 4.120 -0.002 0.000 0.299 88 V C -0.647 175.655 176.094 0.347 0.000 1.034 88 V CA -0.241 62.136 62.300 0.128 0.000 0.863 88 V CB 1.481 33.346 31.823 0.070 0.000 0.999 88 V HN 1.122 nan 8.190 nan 0.000 0.423 89 S N 3.027 118.938 115.700 0.351 0.000 2.638 89 S HA 1.051 5.519 4.470 -0.002 0.000 0.302 89 S C -0.081 174.676 174.600 0.263 0.000 1.096 89 S CA -0.141 58.271 58.200 0.354 0.000 0.953 89 S CB 2.335 65.775 63.200 0.400 0.000 1.107 89 S HN 2.009 nan 8.310 nan 0.000 0.503 90 G N 0.314 109.232 108.800 0.197 0.000 2.361 90 G HA2 0.231 4.190 3.960 -0.002 0.000 0.331 90 G HA3 0.231 4.190 3.960 -0.002 0.000 0.331 90 G C -1.842 173.097 174.900 0.065 0.000 1.324 90 G CA -0.555 44.634 45.100 0.147 0.000 0.984 90 G HN 0.932 nan 8.290 nan 0.000 0.586 91 D N -0.249 120.188 120.400 0.062 0.000 2.348 91 D HA 0.341 4.980 4.640 -0.002 0.000 0.253 91 D C 1.435 177.836 176.300 0.169 0.000 1.161 91 D CA -0.594 53.410 54.000 0.007 0.000 0.876 91 D CB 0.137 40.958 40.800 0.034 0.000 1.160 91 D HN 0.315 nan 8.370 nan 0.000 0.459 92 F N 1.252 121.236 119.950 0.056 0.000 2.373 92 F HA -0.142 4.383 4.527 -0.002 0.000 0.300 92 F C 1.602 177.426 175.800 0.040 0.000 1.080 92 F CA -0.017 58.014 58.000 0.051 0.000 1.417 92 F CB 0.263 39.291 39.000 0.046 0.000 1.070 92 F HN 0.340 nan 8.300 nan 0.000 0.546 93 D N -0.198 120.328 120.400 0.210 0.000 2.378 93 D HA -0.088 4.551 4.640 -0.002 0.000 0.227 93 D C 2.061 178.424 176.300 0.106 0.000 1.012 93 D CA 1.022 55.099 54.000 0.128 0.000 0.905 93 D CB -0.048 40.804 40.800 0.087 0.000 0.895 93 D HN 0.291 nan 8.370 nan 0.000 0.532 94 S N -0.632 115.146 115.700 0.130 0.000 2.503 94 S HA 0.107 4.576 4.470 -0.002 0.000 0.215 94 S C 0.928 175.585 174.600 0.095 0.000 1.003 94 S CA -0.269 57.995 58.200 0.106 0.000 0.910 94 S CB 0.388 63.659 63.200 0.118 0.000 0.790 94 S HN 0.052 nan 8.310 nan 0.000 0.514 95 I N 2.542 123.176 120.570 0.108 0.000 2.392 95 I HA 0.366 4.535 4.170 -0.002 0.000 0.295 95 I C 0.405 176.525 176.117 0.006 0.000 0.985 95 I CA -0.905 60.432 61.300 0.062 0.000 1.221 95 I CB 1.253 39.300 38.000 0.079 0.000 1.366 95 I HN -0.033 nan 8.210 nan 0.000 0.467 96 R N 5.657 126.131 120.500 -0.042 0.000 2.679 96 R HA 0.082 4.421 4.340 -0.002 0.000 0.268 96 R C -1.621 174.616 176.300 -0.105 0.000 1.044 96 R CA -1.179 54.875 56.100 -0.077 0.000 1.105 96 R CB 0.240 30.470 30.300 -0.117 0.000 0.989 96 R HN 0.347 nan 8.270 nan 0.000 0.447 97 P HA -0.258 nan 4.420 nan 0.000 0.214 97 P C 1.095 178.319 177.300 -0.127 0.000 1.163 97 P CA 1.381 64.426 63.100 -0.091 0.000 0.889 97 P CB 0.065 31.730 31.700 -0.058 0.000 0.790 98 E N -0.146 119.965 120.200 -0.148 0.000 2.118 98 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 98 E C 1.869 178.262 176.600 -0.344 0.000 0.992 98 E CA 1.466 57.757 56.400 -0.180 0.000 0.804 98 E CB -1.377 28.233 29.700 -0.150 0.000 0.741 98 E HN 0.096 nan 8.360 nan 0.000 0.458 99 V N 1.922 121.533 119.914 -0.505 0.000 2.307 99 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 99 V C 2.718 178.666 176.094 -0.244 0.000 1.045 99 V CA 2.116 63.995 62.300 -0.701 0.000 1.024 99 V CB -0.680 30.838 31.823 -0.509 0.000 0.651 99 V HN 0.259 nan 8.190 nan 0.000 0.449 100 K N 0.163 120.484 120.400 -0.132 0.000 2.057 100 K HA -0.268 4.051 4.320 -0.002 0.000 0.207 100 K C 2.252 178.811 176.600 -0.067 0.000 1.049 100 K CA 2.067 58.311 56.287 -0.072 0.000 0.931 100 K CB -0.141 32.245 32.500 -0.189 0.000 0.714 100 K HN 0.601 nan 8.250 nan 0.000 0.440 101 E N -0.433 119.709 120.200 -0.096 0.000 2.038 101 E HA -0.265 4.083 4.350 -0.002 0.000 0.195 101 E C 1.980 178.549 176.600 -0.052 0.000 1.000 101 E CA 1.402 57.761 56.400 -0.067 0.000 0.803 101 E CB -0.340 29.326 29.700 -0.056 0.000 0.750 101 E HN 0.409 nan 8.360 nan 0.000 0.448 102 Y N 0.235 120.433 120.300 -0.170 0.000 2.053 102 Y HA -0.333 4.215 4.550 -0.002 0.000 0.277 102 Y C 1.963 177.793 175.900 -0.116 0.000 1.159 102 Y CA 2.398 60.398 58.100 -0.168 0.000 1.125 102 Y CB -0.711 37.606 38.460 -0.238 0.000 0.969 102 Y HN 0.173 nan 8.280 nan 0.000 0.492 103 Y N -0.551 119.791 120.300 0.071 0.000 2.274 103 Y HA -0.256 4.293 4.550 -0.002 0.000 0.290 103 Y C 2.577 178.447 175.900 -0.050 0.000 1.145 103 Y CA 1.379 59.496 58.100 0.029 0.000 1.203 103 Y CB -0.577 37.971 38.460 0.148 0.000 0.984 103 Y HN 0.117 nan 8.280 nan 0.000 0.533 104 T N -0.000 114.599 114.554 0.075 0.000 2.708 104 T HA -0.225 4.123 4.350 -0.002 0.000 0.266 104 T C 1.843 176.527 174.700 -0.026 0.000 1.037 104 T CA 1.589 63.704 62.100 0.024 0.000 1.146 104 T CB -0.244 68.614 68.868 -0.017 0.000 0.865 104 T HN 0.253 nan 8.240 nan 0.000 0.435 105 K N 0.875 121.220 120.400 -0.092 0.000 2.103 105 K HA -0.113 4.205 4.320 -0.002 0.000 0.207 105 K C 1.592 178.111 176.600 -0.135 0.000 1.048 105 K CA 1.067 57.282 56.287 -0.119 0.000 0.930 105 K CB 0.088 32.493 32.500 -0.159 0.000 0.716 105 K HN 0.027 nan 8.250 nan 0.000 0.444 106 K N -0.422 119.860 120.400 -0.196 0.000 2.505 106 K HA 0.052 4.370 4.320 -0.002 0.000 0.192 106 K C 0.787 177.381 176.600 -0.010 0.000 1.025 106 K CA 0.814 57.022 56.287 -0.132 0.000 1.086 106 K CB 0.576 32.955 32.500 -0.202 0.000 0.840 106 K HN 0.504 nan 8.250 nan 0.000 0.514 107 G N 1.083 109.888 108.800 0.009 0.000 2.141 107 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.242 107 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.242 107 G C 0.332 175.281 174.900 0.081 0.000 0.982 107 G CA -0.019 45.106 45.100 0.042 0.000 0.662 107 G HN 0.312 nan 8.290 nan 0.000 0.527 108 C N 0.858 120.227 119.300 0.116 0.000 2.644 108 C HA 0.462 4.921 4.460 -0.002 0.000 0.417 108 C C 0.803 175.879 174.990 0.143 0.000 1.304 108 C CA -0.322 58.786 59.018 0.150 0.000 2.035 108 C CB 0.862 28.721 27.740 0.198 0.000 2.673 108 C HN 0.527 nan 8.230 nan 0.000 0.602 109 D N 2.670 123.171 120.400 0.168 0.000 2.336 109 D HA 0.220 4.859 4.640 -0.002 0.000 0.249 109 D C -0.573 175.862 176.300 0.225 0.000 1.213 109 D CA -0.002 54.102 54.000 0.173 0.000 0.870 109 D CB 0.347 41.247 40.800 0.167 0.000 1.076 109 D HN 0.286 nan 8.370 nan 0.000 0.483 110 L N 5.985 127.324 121.223 0.192 0.000 2.262 110 L HA 0.388 4.727 4.340 -0.002 0.000 0.288 110 L C 0.008 177.074 176.870 0.326 0.000 1.035 110 L CA -0.482 54.503 54.840 0.242 0.000 0.820 110 L CB 0.715 42.848 42.059 0.123 0.000 1.204 110 L HN 0.393 nan 8.230 nan 0.000 0.424 111 I N 1.968 122.747 120.570 0.348 0.000 2.339 111 I HA 0.182 4.350 4.170 -0.002 0.000 0.290 111 I C 0.656 176.885 176.117 0.186 0.000 0.994 111 I CA -0.294 61.150 61.300 0.241 0.000 1.191 111 I CB 1.983 40.054 38.000 0.118 0.000 1.343 111 I HN 0.491 nan 8.210 nan 0.000 0.458 112 S N 4.332 120.009 115.700 -0.037 0.000 2.499 112 S HA 0.327 4.796 4.470 -0.002 0.000 0.275 112 S C 0.220 174.676 174.600 -0.239 0.000 1.257 112 S CA -0.403 57.490 58.200 -0.511 0.000 1.050 112 S CB 0.160 62.878 63.200 -0.803 0.000 0.937 112 S HN 0.717 nan 8.310 nan 0.000 0.490 113 T N 3.686 118.125 114.554 -0.192 0.000 3.241 113 T HA 0.461 4.810 4.350 -0.002 0.000 0.387 113 T C -2.341 172.314 174.700 -0.075 0.000 1.451 113 T CA -1.472 60.581 62.100 -0.078 0.000 1.363 113 T CB 1.220 70.091 68.868 0.005 0.000 1.074 113 T HN 0.389 nan 8.240 nan 0.000 0.598 114 P HA 0.071 nan 4.420 nan 0.000 0.231 114 P C 0.383 177.673 177.300 -0.015 0.000 1.168 114 P CA 0.207 63.266 63.100 -0.067 0.000 0.779 114 P CB 0.005 31.652 31.700 -0.089 0.000 0.844 115 D N 1.064 121.470 120.400 0.009 0.000 2.581 115 D HA -0.102 4.536 4.640 -0.002 0.000 0.238 115 D C 0.790 177.115 176.300 0.042 0.000 1.145 115 D CA 0.618 54.645 54.000 0.044 0.000 0.866 115 D CB 0.512 41.376 40.800 0.107 0.000 1.151 115 D HN 0.045 nan 8.370 nan 0.000 0.500 116 Q N 2.617 122.425 119.800 0.013 0.000 2.280 116 Q HA 0.008 4.347 4.340 -0.002 0.000 0.202 116 Q C -0.031 175.937 176.000 -0.052 0.000 0.903 116 Q CA 0.201 56.000 55.803 -0.007 0.000 0.948 116 Q CB 0.603 29.335 28.738 -0.010 0.000 1.058 116 Q HN 0.506 nan 8.270 nan 0.000 0.493 117 D N -0.606 119.732 120.400 -0.104 0.000 2.369 117 D HA 0.061 4.700 4.640 -0.002 0.000 0.211 117 D C -0.049 175.910 176.300 -0.568 0.000 1.077 117 D CA 0.396 54.215 54.000 -0.302 0.000 0.842 117 D CB 0.586 41.173 40.800 -0.356 0.000 0.947 117 D HN 0.157 nan 8.370 nan 0.000 0.509 118 H N -0.451 118.620 119.070 0.002 0.000 2.806 118 H HA 0.245 4.800 4.556 -0.002 0.000 0.367 118 H C 0.258 175.600 175.328 0.022 0.000 1.136 118 H CA -0.480 55.571 56.048 0.006 0.000 1.178 118 H CB 1.702 31.464 29.762 0.000 0.000 1.718 118 H HN -0.103 nan 8.280 nan 0.000 0.540 119 T N -0.897 113.745 114.554 0.148 0.000 2.860 119 T HA 0.003 4.352 4.350 -0.002 0.000 0.299 119 T C 0.904 175.698 174.700 0.156 0.000 1.045 119 T CA -0.478 61.703 62.100 0.134 0.000 1.071 119 T CB 0.876 69.831 68.868 0.144 0.000 0.985 119 T HN 0.355 nan 8.240 nan 0.000 0.537 120 D N -0.079 120.419 120.400 0.163 0.000 2.218 120 D HA -0.054 4.585 4.640 -0.002 0.000 0.204 120 D C 1.361 177.815 176.300 0.257 0.000 0.976 120 D CA 0.835 54.942 54.000 0.179 0.000 0.853 120 D CB -0.322 40.575 40.800 0.162 0.000 0.939 120 D HN 0.697 nan 8.370 nan 0.000 0.481 121 F N 1.105 121.108 119.950 0.089 0.000 2.075 121 F HA -0.246 4.280 4.527 -0.002 0.000 0.297 121 F C 2.222 178.079 175.800 0.094 0.000 1.113 121 F CA 1.143 59.196 58.000 0.089 0.000 1.218 121 F CB 0.021 39.067 39.000 0.078 0.000 0.984 121 F HN -0.116 nan 8.300 nan 0.000 0.472 122 T N 0.785 115.318 114.554 -0.034 0.000 2.746 122 T HA -0.204 4.144 4.350 -0.002 0.000 0.267 122 T C 1.721 176.404 174.700 -0.028 0.000 1.039 122 T CA 1.692 63.702 62.100 -0.150 0.000 1.142 122 T CB -0.259 68.565 68.868 -0.072 0.000 0.866 122 T HN 0.249 nan 8.240 nan 0.000 0.444 123 K N 0.174 120.603 120.400 0.049 0.000 2.148 123 K HA -0.033 4.286 4.320 -0.002 0.000 0.204 123 K C 2.631 179.294 176.600 0.105 0.000 1.050 123 K CA 0.879 57.196 56.287 0.050 0.000 0.942 123 K CB -0.411 32.130 32.500 0.068 0.000 0.724 123 K HN 0.339 nan 8.250 nan 0.000 0.446 124 C N 1.109 120.524 119.300 0.191 0.000 2.440 124 C HA -0.012 4.447 4.460 -0.002 0.000 0.278 124 C C 2.339 177.497 174.990 0.279 0.000 1.295 124 C CA 0.441 59.639 59.018 0.300 0.000 1.738 124 C CB -0.862 27.084 27.740 0.343 0.000 1.987 124 C HN 0.405 nan 8.230 nan 0.000 0.492 125 L N 0.293 121.630 121.223 0.190 0.000 2.141 125 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 125 L C 2.824 179.739 176.870 0.075 0.000 1.094 125 L CA 1.497 56.418 54.840 0.136 0.000 0.763 125 L CB -0.746 41.332 42.059 0.031 0.000 0.908 125 L HN 0.491 nan 8.230 nan 0.000 0.437 126 Q N -0.685 119.135 119.800 0.033 0.000 2.079 126 Q HA -0.155 4.184 4.340 -0.002 0.000 0.200 126 Q C 2.387 178.372 176.000 -0.024 0.000 0.974 126 Q CA 1.280 57.078 55.803 -0.009 0.000 0.840 126 Q CB -0.107 28.608 28.738 -0.039 0.000 0.898 126 Q HN 0.328 nan 8.270 nan 0.000 0.430 127 V N 1.130 121.028 119.914 -0.026 0.000 2.343 127 V HA -0.247 3.871 4.120 -0.002 0.000 0.247 127 V C 2.184 178.158 176.094 -0.199 0.000 1.051 127 V CA 1.456 63.654 62.300 -0.170 0.000 1.036 127 V CB -0.509 31.142 31.823 -0.286 0.000 0.654 127 V HN 0.325 nan 8.190 nan 0.000 0.451 128 L N 0.283 121.526 121.223 0.033 0.000 2.042 128 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 128 L C 2.435 179.338 176.870 0.055 0.000 1.076 128 L CA 2.312 57.244 54.840 0.154 0.000 0.749 128 L CB -0.855 41.392 42.059 0.312 0.000 0.893 128 L HN 0.384 nan 8.230 nan 0.000 0.432 129 Q N 0.086 119.906 119.800 0.034 0.000 2.124 129 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 129 Q C 2.452 178.443 176.000 -0.015 0.000 0.977 129 Q CA 2.104 57.915 55.803 0.014 0.000 0.850 129 Q CB -0.388 28.355 28.738 0.008 0.000 0.901 129 Q HN 0.587 nan 8.270 nan 0.000 0.429 130 R N -0.230 120.242 120.500 -0.047 0.000 2.080 130 R HA -0.146 4.192 4.340 -0.002 0.000 0.236 130 R C 1.889 178.150 176.300 -0.067 0.000 1.137 130 R CA 1.629 57.690 56.100 -0.064 0.000 0.943 130 R CB -0.130 30.112 30.300 -0.096 0.000 0.846 130 R HN 0.059 nan 8.270 nan 0.000 0.431 131 K N 0.624 120.967 120.400 -0.096 0.000 2.063 131 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 131 K C 2.152 178.741 176.600 -0.019 0.000 1.048 131 K CA 1.516 57.760 56.287 -0.072 0.000 0.928 131 K CB -0.351 32.099 32.500 -0.083 0.000 0.713 131 K HN 0.375 nan 8.250 nan 0.000 0.442 132 I N 1.026 121.596 120.570 0.000 0.000 2.286 132 I HA -0.255 3.914 4.170 -0.002 0.000 0.248 132 I C 2.206 178.322 176.117 -0.002 0.000 1.115 132 I CA 1.288 62.594 61.300 0.010 0.000 1.392 132 I CB -0.202 37.812 38.000 0.023 0.000 1.065 132 I HN 0.232 nan 8.210 nan 0.000 0.418 133 E N 0.588 120.783 120.200 -0.009 0.000 2.046 133 E HA -0.208 4.141 4.350 -0.002 0.000 0.190 133 E C 2.093 178.684 176.600 -0.014 0.000 0.982 133 E CA 0.981 57.374 56.400 -0.011 0.000 0.800 133 E CB -0.031 29.661 29.700 -0.014 0.000 0.756 133 E HN 0.437 nan 8.360 nan 0.000 0.449 134 E N 0.911 121.098 120.200 -0.021 0.000 2.049 134 E HA -0.217 4.132 4.350 -0.002 0.000 0.198 134 E C 1.449 178.040 176.600 -0.015 0.000 1.007 134 E CA 1.331 57.718 56.400 -0.021 0.000 0.809 134 E CB 0.015 29.697 29.700 -0.031 0.000 0.749 134 E HN 0.093 nan 8.360 nan 0.000 0.450 135 K N 0.515 120.908 120.400 -0.012 0.000 2.476 135 K HA 0.041 4.360 4.320 -0.002 0.000 0.196 135 K C -0.433 176.162 176.600 -0.008 0.000 1.025 135 K CA 0.096 56.378 56.287 -0.009 0.000 1.138 135 K CB 0.295 32.791 32.500 -0.007 0.000 0.860 135 K HN 0.107 nan 8.250 nan 0.000 0.515 136 E N 1.250 121.446 120.200 -0.007 0.000 2.294 136 E HA -0.227 4.122 4.350 -0.002 0.000 0.228 136 E C -0.700 175.898 176.600 -0.004 0.000 1.253 136 E CA 0.195 56.592 56.400 -0.005 0.000 0.716 136 E CB -1.613 28.084 29.700 -0.005 0.000 1.184 136 E HN 0.401 nan 8.360 nan 0.000 0.374 137 L N 0.657 121.878 121.223 -0.003 0.000 2.439 137 L HA 0.110 4.449 4.340 -0.002 0.000 0.269 137 L C 0.992 177.864 176.870 0.002 0.000 1.179 137 L CA 0.322 55.159 54.840 -0.005 0.000 0.828 137 L CB 0.418 42.474 42.059 -0.005 0.000 1.106 137 L HN 0.121 nan 8.230 nan 0.000 0.467 138 Q N 2.599 122.400 119.800 0.000 0.000 2.398 138 Q HA 0.418 4.757 4.340 -0.002 0.000 0.251 138 Q C -1.200 174.810 176.000 0.017 0.000 0.999 138 Q CA -0.417 55.392 55.803 0.010 0.000 0.874 138 Q CB 1.929 30.672 28.738 0.008 0.000 1.215 138 Q HN 0.377 nan 8.270 nan 0.000 0.470 139 V N 2.478 122.412 119.914 0.033 0.000 2.495 139 V HA 0.146 4.265 4.120 -0.002 0.000 0.298 139 V C 0.227 176.371 176.094 0.084 0.000 1.031 139 V CA -0.560 61.773 62.300 0.055 0.000 0.871 139 V CB 1.808 33.666 31.823 0.059 0.000 0.988 139 V HN 0.748 nan 8.190 nan 0.000 0.432 140 D N 1.982 122.450 120.400 0.114 0.000 2.240 140 D HA 0.131 4.770 4.640 -0.002 0.000 0.206 140 D C 0.267 176.681 176.300 0.191 0.000 0.963 140 D CA 1.235 55.323 54.000 0.147 0.000 0.863 140 D CB 1.534 42.425 40.800 0.152 0.000 0.973 140 D HN 0.328 nan 8.370 nan 0.000 0.501 141 V N 0.347 120.383 119.914 0.203 0.000 3.167 141 V HA 0.309 4.427 4.120 -0.002 0.000 0.293 141 V C -1.832 174.391 176.094 0.214 0.000 1.379 141 V CA -0.811 61.620 62.300 0.219 0.000 1.019 141 V CB 2.480 34.479 31.823 0.293 0.000 1.115 141 V HN -0.156 nan 8.190 nan 0.000 0.442 142 I N 5.052 125.738 120.570 0.192 0.000 2.339 142 I HA 0.479 4.648 4.170 -0.002 0.000 0.290 142 I C -0.494 175.736 176.117 0.188 0.000 0.994 142 I CA -0.833 60.583 61.300 0.193 0.000 1.191 142 I CB 1.811 39.920 38.000 0.182 0.000 1.343 142 I HN 0.334 nan 8.210 nan 0.000 0.458 143 V N 5.659 125.675 119.914 0.171 0.000 2.364 143 V HA 0.285 4.403 4.120 -0.002 0.000 0.272 143 V C 0.247 176.407 176.094 0.110 0.000 1.036 143 V CA -0.304 62.059 62.300 0.106 0.000 0.880 143 V CB 1.294 33.112 31.823 -0.007 0.000 0.991 143 V HN 0.704 nan 8.190 nan 0.000 0.460 144 T N 6.994 121.605 114.554 0.095 0.000 2.795 144 T HA 0.615 4.963 4.350 -0.002 0.000 0.282 144 T C -0.269 174.424 174.700 -0.012 0.000 0.980 144 T CA -0.332 61.777 62.100 0.015 0.000 1.012 144 T CB 0.894 69.728 68.868 -0.056 0.000 0.936 144 T HN 0.340 nan 8.240 nan 0.000 0.457 145 L N 3.201 124.414 121.223 -0.016 0.000 2.307 145 L HA 0.718 5.057 4.340 -0.002 0.000 0.284 145 L C 0.985 177.813 176.870 -0.070 0.000 1.023 145 L CA -0.377 54.466 54.840 0.005 0.000 0.810 145 L CB 1.025 43.143 42.059 0.098 0.000 1.231 145 L HN 0.999 nan 8.230 nan 0.000 0.423 146 G N 1.564 110.323 108.800 -0.068 0.000 2.500 146 G HA2 0.192 4.150 3.960 -0.002 0.000 0.209 146 G HA3 0.192 4.150 3.960 -0.002 0.000 0.209 146 G C 0.458 175.292 174.900 -0.110 0.000 1.283 146 G CA -0.324 44.715 45.100 -0.103 0.000 0.960 146 G HN 1.242 nan 8.290 nan 0.000 0.528 147 G N -1.582 107.150 108.800 -0.113 0.000 2.189 147 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.267 147 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.267 147 G C 1.028 175.909 174.900 -0.033 0.000 0.975 147 G CA 1.332 46.383 45.100 -0.082 0.000 0.644 147 G HN 1.554 nan 8.290 nan 0.000 0.537 148 L N -0.034 121.175 121.223 -0.022 0.000 2.766 148 L HA 0.512 4.851 4.340 -0.002 0.000 0.242 148 L C 1.329 178.198 176.870 -0.002 0.000 1.136 148 L CA 0.334 55.173 54.840 -0.001 0.000 0.933 148 L CB 0.542 42.621 42.059 0.033 0.000 1.241 148 L HN 0.358 nan 8.230 nan 0.000 0.522 149 G N -1.146 107.647 108.800 -0.011 0.000 2.730 149 G HA2 0.649 4.608 3.960 -0.002 0.000 0.289 149 G HA3 0.649 4.608 3.960 -0.002 0.000 0.289 149 G C -0.208 174.691 174.900 -0.001 0.000 1.341 149 G CA -0.077 45.024 45.100 0.001 0.000 0.932 149 G HN 0.160 nan 8.290 nan 0.000 0.481 150 G N -0.485 108.326 108.800 0.018 0.000 2.615 150 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.218 150 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.218 150 G C 0.077 175.005 174.900 0.047 0.000 1.339 150 G CA -0.268 44.847 45.100 0.026 0.000 0.884 150 G HN 0.859 nan 8.290 nan 0.000 0.559 151 R N -0.433 120.096 120.500 0.049 0.000 2.481 151 R HA 0.072 4.410 4.340 -0.002 0.000 0.291 151 R C 1.353 177.703 176.300 0.083 0.000 0.934 151 R CA 0.674 56.818 56.100 0.074 0.000 1.116 151 R CB -0.129 30.206 30.300 0.057 0.000 0.895 151 R HN 0.514 nan 8.270 nan 0.000 0.410 152 F N 3.820 123.774 119.950 0.007 0.000 2.171 152 F HA -0.267 4.259 4.527 -0.002 0.000 0.300 152 F C 2.116 177.920 175.800 0.007 0.000 1.090 152 F CA 2.261 60.264 58.000 0.005 0.000 1.293 152 F CB -0.010 38.987 39.000 -0.004 0.000 1.013 152 F HN 0.693 nan 8.300 nan 0.000 0.486 153 D N -0.561 119.909 120.400 0.117 0.000 2.144 153 D HA -0.227 4.412 4.640 -0.002 0.000 0.199 153 D C 1.632 177.894 176.300 -0.063 0.000 0.984 153 D CA 1.234 55.252 54.000 0.029 0.000 0.834 153 D CB -0.826 40.018 40.800 0.074 0.000 0.955 153 D HN 0.334 nan 8.370 nan 0.000 0.465 154 Q N 0.156 119.932 119.800 -0.039 0.000 2.230 154 Q HA 0.080 4.418 4.340 -0.002 0.000 0.202 154 Q C 2.663 178.627 176.000 -0.060 0.000 0.963 154 Q CA 0.310 56.100 55.803 -0.022 0.000 0.866 154 Q CB -0.077 28.667 28.738 0.010 0.000 0.931 154 Q HN 0.509 nan 8.270 nan 0.000 0.452 155 I N 0.117 120.590 120.570 -0.162 0.000 2.252 155 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 155 I C 2.096 178.094 176.117 -0.199 0.000 1.102 155 I CA 0.821 62.008 61.300 -0.188 0.000 1.385 155 I CB -0.229 37.588 38.000 -0.305 0.000 1.064 155 I HN 0.167 nan 8.210 nan 0.000 0.414 156 M N 0.353 119.755 119.600 -0.331 0.000 2.229 156 M HA -0.110 4.368 4.480 -0.002 0.000 0.264 156 M C 2.573 178.826 176.300 -0.078 0.000 1.063 156 M CA 1.582 56.745 55.300 -0.229 0.000 1.114 156 M CB -1.297 31.143 32.600 -0.267 0.000 1.387 156 M HN 0.280 nan 8.290 nan 0.000 0.420 157 A N -0.147 122.650 122.820 -0.039 0.000 1.930 157 A HA -0.101 4.217 4.320 -0.002 0.000 0.217 157 A C 2.490 180.142 177.584 0.113 0.000 1.175 157 A CA 1.970 54.026 52.037 0.031 0.000 0.627 157 A CB -0.727 18.304 19.000 0.052 0.000 0.815 157 A HN 0.468 nan 8.150 nan 0.000 0.443 158 S N -0.365 115.431 115.700 0.159 0.000 2.370 158 S HA -0.141 4.328 4.470 -0.002 0.000 0.226 158 S C 1.887 176.648 174.600 0.269 0.000 1.033 158 S CA 1.484 59.877 58.200 0.322 0.000 1.011 158 S CB -0.465 62.862 63.200 0.212 0.000 0.852 158 S HN 0.354 nan 8.310 nan 0.000 0.457 159 V N 2.484 122.495 119.914 0.162 0.000 2.307 159 V HA -0.166 3.952 4.120 -0.002 0.000 0.245 159 V C 2.290 178.539 176.094 0.258 0.000 1.045 159 V CA 1.935 64.353 62.300 0.197 0.000 1.024 159 V CB -0.860 31.045 31.823 0.137 0.000 0.651 159 V HN 0.453 nan 8.190 nan 0.000 0.449 160 N N 0.108 118.885 118.700 0.128 0.000 2.223 160 N HA -0.162 4.576 4.740 -0.002 0.000 0.185 160 N C 1.757 177.346 175.510 0.132 0.000 1.016 160 N CA 1.905 55.007 53.050 0.087 0.000 0.863 160 N CB -0.283 38.185 38.487 -0.032 0.000 0.983 160 N HN 0.437 nan 8.380 nan 0.000 0.429 161 T N 0.727 115.308 114.554 0.045 0.000 2.759 161 T HA -0.075 4.273 4.350 -0.002 0.000 0.269 161 T C 1.776 176.426 174.700 -0.084 0.000 1.042 161 T CA 0.929 62.942 62.100 -0.145 0.000 1.140 161 T CB -0.227 68.266 68.868 -0.624 0.000 0.864 161 T HN 0.214 nan 8.240 nan 0.000 0.455 162 L N -0.452 120.804 121.223 0.054 0.000 2.083 162 L HA -0.055 4.284 4.340 -0.002 0.000 0.209 162 L C 2.251 179.112 176.870 -0.014 0.000 1.083 162 L CA 1.266 56.124 54.840 0.030 0.000 0.752 162 L CB -0.613 41.483 42.059 0.061 0.000 0.899 162 L HN 0.224 nan 8.230 nan 0.000 0.433 163 F N 0.413 120.338 119.950 -0.042 0.000 2.102 163 F HA -0.221 4.304 4.527 -0.002 0.000 0.298 163 F C 2.778 178.553 175.800 -0.041 0.000 1.105 163 F CA 1.412 59.390 58.000 -0.037 0.000 1.239 163 F CB -0.514 38.483 39.000 -0.004 0.000 0.991 163 F HN 0.077 nan 8.300 nan 0.000 0.474 164 Q N -0.261 119.641 119.800 0.171 0.000 2.119 164 Q HA -0.118 4.220 4.340 -0.002 0.000 0.201 164 Q C 2.464 178.474 176.000 0.017 0.000 0.972 164 Q CA 1.149 57.022 55.803 0.117 0.000 0.847 164 Q CB -0.518 28.264 28.738 0.072 0.000 0.903 164 Q HN 0.417 nan 8.270 nan 0.000 0.433 165 A N 0.626 123.414 122.820 -0.053 0.000 2.032 165 A HA -0.230 4.088 4.320 -0.002 0.000 0.221 165 A C 2.181 179.702 177.584 -0.104 0.000 1.165 165 A CA 1.871 53.861 52.037 -0.080 0.000 0.645 165 A CB -0.939 18.012 19.000 -0.082 0.000 0.807 165 A HN 0.335 nan 8.150 nan 0.000 0.453 166 T N -1.511 112.931 114.554 -0.187 0.000 2.929 166 T HA -0.121 4.227 4.350 -0.002 0.000 0.271 166 T C 1.432 175.913 174.700 -0.364 0.000 1.085 166 T CA 1.501 63.416 62.100 -0.308 0.000 1.125 166 T CB -0.418 68.198 68.868 -0.419 0.000 0.874 166 T HN 0.698 nan 8.240 nan 0.000 0.494 167 H N -0.763 118.289 119.070 -0.030 0.000 2.586 167 H HA 0.357 4.912 4.556 -0.002 0.000 0.273 167 H C 1.766 177.073 175.328 -0.035 0.000 0.997 167 H CA 0.104 56.135 56.048 -0.027 0.000 1.177 167 H CB 0.455 30.206 29.762 -0.019 0.000 1.471 167 H HN 0.417 nan 8.280 nan 0.000 0.538 168 I N -0.398 120.191 120.570 0.031 0.000 2.810 168 I HA -0.020 4.149 4.170 -0.002 0.000 0.262 168 I C 0.829 176.944 176.117 -0.003 0.000 1.131 168 I CA 0.713 62.017 61.300 0.006 0.000 1.453 168 I CB 0.719 38.708 38.000 -0.019 0.000 1.161 168 I HN -0.008 nan 8.210 nan 0.000 0.444 169 T N 0.013 114.558 114.554 -0.015 0.000 2.894 169 T HA 0.349 4.698 4.350 -0.002 0.000 0.309 169 T C -2.279 172.404 174.700 -0.028 0.000 1.208 169 T CA -1.341 60.754 62.100 -0.009 0.000 1.016 169 T CB 2.027 70.902 68.868 0.011 0.000 1.192 169 T HN -0.140 nan 8.240 nan 0.000 0.491 170 P HA 0.217 nan 4.420 nan 0.000 0.251 170 P C 0.168 177.447 177.300 -0.035 0.000 1.223 170 P CA 0.063 63.137 63.100 -0.044 0.000 0.796 170 P CB 0.131 31.811 31.700 -0.034 0.000 1.068 171 V N 3.311 123.224 119.914 -0.001 0.000 2.521 171 V HA 0.141 4.260 4.120 -0.002 0.000 0.286 171 V C -2.042 174.072 176.094 0.033 0.000 1.034 171 V CA -1.392 60.926 62.300 0.030 0.000 1.045 171 V CB -0.027 31.831 31.823 0.059 0.000 0.974 171 V HN 0.042 nan 8.190 nan 0.000 0.480 172 P HA 0.230 nan 4.420 nan 0.000 0.267 172 P C -0.586 176.786 177.300 0.119 0.000 1.200 172 P CA 0.247 63.369 63.100 0.037 0.000 0.772 172 P CB 0.439 32.055 31.700 -0.141 0.000 0.855 173 I N 3.475 124.160 120.570 0.192 0.000 2.498 173 I HA 0.448 4.617 4.170 -0.002 0.000 0.290 173 I C 0.192 176.511 176.117 0.336 0.000 1.032 173 I CA -0.923 60.518 61.300 0.234 0.000 1.073 173 I CB 1.471 39.594 38.000 0.205 0.000 1.251 173 I HN 0.234 nan 8.210 nan 0.000 0.426 174 I N 3.993 124.740 120.570 0.295 0.000 2.740 174 I HA 0.673 4.842 4.170 -0.002 0.000 0.303 174 I C -1.120 175.136 176.117 0.231 0.000 1.044 174 I CA -0.827 60.656 61.300 0.305 0.000 1.064 174 I CB 2.345 40.490 38.000 0.241 0.000 1.249 174 I HN 0.394 nan 8.210 nan 0.000 0.433 175 I N 5.333 126.032 120.570 0.216 0.000 2.433 175 I HA 0.521 4.689 4.170 -0.002 0.000 0.292 175 I C -0.709 175.472 176.117 0.107 0.000 1.001 175 I CA -0.552 60.832 61.300 0.140 0.000 1.119 175 I CB 2.191 40.278 38.000 0.145 0.000 1.289 175 I HN 0.483 nan 8.210 nan 0.000 0.438 176 I N 5.588 126.197 120.570 0.064 0.000 2.533 176 I HA 0.447 4.615 4.170 -0.002 0.000 0.290 176 I C -0.753 175.389 176.117 0.041 0.000 1.056 176 I CA -0.405 60.929 61.300 0.057 0.000 1.057 176 I CB 2.165 40.194 38.000 0.047 0.000 1.240 176 I HN 0.557 nan 8.210 nan 0.000 0.423 177 Q N 6.051 125.881 119.800 0.050 0.000 2.327 177 Q HA 0.350 4.689 4.340 -0.002 0.000 0.265 177 Q C -0.657 175.377 176.000 0.056 0.000 0.993 177 Q CA -0.588 55.237 55.803 0.038 0.000 0.885 177 Q CB 2.222 30.969 28.738 0.015 0.000 1.379 177 Q HN 0.672 nan 8.270 nan 0.000 0.408 178 K N 0.968 121.397 120.400 0.049 0.000 2.081 178 K HA -0.246 4.073 4.320 -0.002 0.000 0.150 178 K C -0.435 176.212 176.600 0.077 0.000 0.905 178 K CA 2.054 58.377 56.287 0.060 0.000 0.333 178 K CB -0.982 31.555 32.500 0.062 0.000 0.733 178 K HN 0.731 nan 8.250 nan 0.000 0.766 179 D N 0.886 121.356 120.400 0.116 0.000 2.424 179 D HA 0.186 4.825 4.640 -0.002 0.000 0.220 179 D C -0.545 175.855 176.300 0.167 0.000 1.150 179 D CA 0.295 54.375 54.000 0.133 0.000 0.831 179 D CB 0.637 41.550 40.800 0.189 0.000 0.981 179 D HN 0.159 nan 8.370 nan 0.000 0.500 180 S N 0.548 116.353 115.700 0.174 0.000 2.536 180 S HA 0.647 5.116 4.470 -0.002 0.000 0.298 180 S C -0.511 174.153 174.600 0.106 0.000 1.083 180 S CA -0.751 57.574 58.200 0.207 0.000 0.995 180 S CB 2.655 66.063 63.200 0.347 0.000 1.058 180 S HN 0.192 nan 8.310 nan 0.000 0.488 181 L N 3.601 124.866 121.223 0.069 0.000 2.401 181 L HA 0.802 5.141 4.340 -0.002 0.000 0.266 181 L C -1.559 175.385 176.870 0.123 0.000 0.991 181 L CA -0.929 53.964 54.840 0.089 0.000 0.818 181 L CB 1.281 43.383 42.059 0.071 0.000 1.321 181 L HN 0.859 nan 8.230 nan 0.000 0.413 182 I N 1.300 121.983 120.570 0.188 0.000 2.730 182 I HA 0.633 4.802 4.170 -0.002 0.000 0.298 182 I C -1.921 174.418 176.117 0.370 0.000 1.089 182 I CA -0.783 60.654 61.300 0.229 0.000 1.041 182 I CB 2.221 40.332 38.000 0.186 0.000 1.235 182 I HN 0.724 nan 8.210 nan 0.000 0.423 183 Y N 5.296 125.742 120.300 0.243 0.000 2.399 183 Y HA 0.570 5.118 4.550 -0.002 0.000 0.327 183 Y C -2.134 173.856 175.900 0.151 0.000 1.111 183 Y CA -1.199 57.041 58.100 0.233 0.000 1.047 183 Y CB 1.858 40.543 38.460 0.374 0.000 1.259 183 Y HN 0.773 nan 8.280 nan 0.000 0.434 184 L N 6.897 127.886 121.223 -0.390 0.000 2.281 184 L HA 0.490 4.828 4.340 -0.002 0.000 0.285 184 L C -1.230 175.200 176.870 -0.734 0.000 1.074 184 L CA -0.099 54.460 54.840 -0.469 0.000 0.817 184 L CB 0.376 42.170 42.059 -0.442 0.000 1.168 184 L HN 0.665 nan 8.230 nan 0.000 0.434 185 L N 5.785 126.673 121.223 -0.558 0.000 2.278 185 L HA 0.337 4.675 4.340 -0.002 0.000 0.287 185 L C 0.304 176.973 176.870 -0.336 0.000 1.072 185 L CA -0.529 53.907 54.840 -0.673 0.000 0.819 185 L CB 0.557 42.190 42.059 -0.709 0.000 1.176 185 L HN 0.582 nan 8.230 nan 0.000 0.435 186 Q N 3.709 123.427 119.800 -0.137 0.000 2.368 186 Q HA 0.286 4.625 4.340 -0.002 0.000 0.237 186 Q C -2.151 173.915 176.000 0.109 0.000 0.987 186 Q CA -1.894 53.884 55.803 -0.041 0.000 0.896 186 Q CB 0.507 29.200 28.738 -0.075 0.000 1.241 186 Q HN 0.297 nan 8.270 nan 0.000 0.485 187 P HA 0.051 nan 4.420 nan 0.000 0.263 187 P C -0.061 177.250 177.300 0.020 0.000 1.175 187 P CA 1.076 64.189 63.100 0.021 0.000 0.761 187 P CB 0.259 31.950 31.700 -0.014 0.000 0.794 188 G N 1.997 110.807 108.800 0.016 0.000 2.293 188 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.282 188 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.282 188 G C -1.627 173.243 174.900 -0.049 0.000 1.299 188 G CA -0.888 44.180 45.100 -0.052 0.000 1.018 188 G HN 0.442 nan 8.290 nan 0.000 0.478 189 K N 0.655 120.955 120.400 -0.166 0.000 2.182 189 K HA 0.652 4.971 4.320 -0.002 0.000 0.262 189 K C -0.815 175.597 176.600 -0.314 0.000 0.957 189 K CA -0.809 55.407 56.287 -0.119 0.000 0.842 189 K CB 1.533 33.992 32.500 -0.068 0.000 1.099 189 K HN 0.581 nan 8.250 nan 0.000 0.438 190 H N 1.709 120.774 119.070 -0.008 0.000 2.690 190 H HA 0.403 4.958 4.556 -0.002 0.000 0.368 190 H C -0.565 174.713 175.328 -0.083 0.000 1.150 190 H CA -0.982 55.059 56.048 -0.012 0.000 1.174 190 H CB 2.172 31.934 29.762 -0.001 0.000 1.684 190 H HN 0.322 nan 8.280 nan 0.000 0.538 191 R N 2.461 122.951 120.500 -0.017 0.000 2.422 191 R HA 0.365 4.704 4.340 -0.002 0.000 0.307 191 R C -0.816 175.314 176.300 -0.284 0.000 1.004 191 R CA -0.564 55.434 56.100 -0.171 0.000 0.882 191 R CB 1.395 31.587 30.300 -0.180 0.000 1.164 191 R HN 0.347 nan 8.270 nan 0.000 0.489 192 L N 4.190 125.215 121.223 -0.331 0.000 2.265 192 L HA 0.386 4.725 4.340 -0.002 0.000 0.289 192 L C 0.115 176.738 176.870 -0.411 0.000 1.033 192 L CA -0.867 53.762 54.840 -0.352 0.000 0.814 192 L CB 0.857 42.642 42.059 -0.456 0.000 1.203 192 L HN 0.405 nan 8.230 nan 0.000 0.423 193 H N 3.786 122.759 119.070 -0.162 0.000 2.800 193 H HA 0.156 4.710 4.556 -0.002 0.000 0.291 193 H C 0.302 175.527 175.328 -0.172 0.000 1.076 193 H CA -0.091 55.865 56.048 -0.152 0.000 1.452 193 H CB 1.773 31.442 29.762 -0.154 0.000 1.461 193 H HN 0.474 nan 8.280 nan 0.000 0.488 194 V N 0.641 120.499 119.914 -0.093 0.000 2.804 194 V HA 0.134 4.252 4.120 -0.002 0.000 0.360 194 V C 0.295 176.261 176.094 -0.214 0.000 1.282 194 V CA -0.566 61.627 62.300 -0.179 0.000 1.274 194 V CB 0.203 31.853 31.823 -0.288 0.000 1.415 194 V HN 0.636 nan 8.190 nan 0.000 0.610 195 D N -0.774 119.553 120.400 -0.122 0.000 2.593 195 D HA 0.021 4.659 4.640 -0.002 0.000 0.241 195 D C 1.403 177.643 176.300 -0.101 0.000 1.257 195 D CA 0.635 54.568 54.000 -0.111 0.000 0.828 195 D CB 0.326 41.085 40.800 -0.069 0.000 1.049 195 D HN 0.503 nan 8.370 nan 0.000 0.490 196 T N -3.517 110.970 114.554 -0.110 0.000 2.951 196 T HA 0.201 4.550 4.350 -0.002 0.000 0.268 196 T C 1.863 176.511 174.700 -0.088 0.000 1.073 196 T CA 1.224 63.264 62.100 -0.099 0.000 1.134 196 T CB -0.224 68.580 68.868 -0.106 0.000 0.884 196 T HN 0.443 nan 8.240 nan 0.000 0.479 197 G N 0.630 109.373 108.800 -0.095 0.000 2.195 197 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.224 197 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.224 197 G C 0.818 175.674 174.900 -0.074 0.000 0.990 197 G CA 0.292 45.344 45.100 -0.078 0.000 0.639 197 G HN 0.395 nan 8.290 nan 0.000 0.514 198 M N 0.615 120.165 119.600 -0.083 0.000 2.502 198 M HA 0.282 4.760 4.480 -0.002 0.000 0.243 198 M C 0.613 176.862 176.300 -0.084 0.000 1.130 198 M CA 0.328 55.584 55.300 -0.074 0.000 1.055 198 M CB -0.371 32.186 32.600 -0.072 0.000 1.457 198 M HN 0.281 nan 8.290 nan 0.000 0.488 199 E N 1.181 121.318 120.200 -0.106 0.000 2.414 199 E HA 0.326 4.674 4.350 -0.002 0.000 0.263 199 E C 0.863 177.409 176.600 -0.091 0.000 1.000 199 E CA 0.213 56.542 56.400 -0.118 0.000 0.914 199 E CB 0.402 29.982 29.700 -0.199 0.000 0.948 199 E HN 0.284 nan 8.360 nan 0.000 0.444 200 G N 0.639 109.361 108.800 -0.129 0.000 2.525 200 G HA2 0.189 4.148 3.960 -0.002 0.000 0.287 200 G HA3 0.189 4.148 3.960 -0.002 0.000 0.287 200 G C 0.876 175.744 174.900 -0.052 0.000 1.350 200 G CA 0.003 45.024 45.100 -0.131 0.000 1.039 200 G HN 0.534 nan 8.290 nan 0.000 0.513 201 S N -1.311 114.378 115.700 -0.018 0.000 2.414 201 S HA 0.015 4.484 4.470 -0.002 0.000 0.227 201 S C 0.901 175.567 174.600 0.109 0.000 1.022 201 S CA 0.498 58.763 58.200 0.108 0.000 0.958 201 S CB -0.313 62.978 63.200 0.152 0.000 0.797 201 S HN 0.694 nan 8.310 nan 0.000 0.493 202 W N 1.529 122.853 121.300 0.040 0.000 2.497 202 W HA 0.676 5.335 4.660 -0.002 0.000 0.359 202 W C -0.410 176.007 176.519 -0.171 0.000 1.131 202 W CA -1.186 56.117 57.345 -0.070 0.000 1.280 202 W CB 0.391 29.815 29.460 -0.061 0.000 1.319 202 W HN 0.349 nan 8.180 nan 0.000 0.626 203 C N -0.088 119.259 119.300 0.078 0.000 3.320 203 C HA 1.019 5.478 4.460 -0.002 0.000 0.335 203 C C -0.156 174.787 174.990 -0.078 0.000 1.430 203 C CA -0.000 58.886 59.018 -0.220 0.000 1.271 203 C CB 1.493 28.857 27.740 -0.626 0.000 1.609 203 C HN 1.287 nan 8.230 nan 0.000 0.457 204 G N -0.120 108.512 108.800 -0.282 0.000 2.623 204 G HA2 0.657 4.616 3.960 -0.002 0.000 0.290 204 G HA3 0.657 4.616 3.960 -0.002 0.000 0.290 204 G C -2.578 172.296 174.900 -0.043 0.000 1.437 204 G CA -0.550 44.492 45.100 -0.097 0.000 0.798 204 G HN 0.858 nan 8.290 nan 0.000 0.488 205 L N 1.335 122.592 121.223 0.056 0.000 2.406 205 L HA 0.537 4.876 4.340 -0.002 0.000 0.270 205 L C -0.724 176.180 176.870 0.057 0.000 0.982 205 L CA -1.018 53.902 54.840 0.133 0.000 0.843 205 L CB 1.402 43.563 42.059 0.170 0.000 1.225 205 L HN 0.394 nan 8.230 nan 0.000 0.412 206 I N 5.970 126.593 120.570 0.089 0.000 2.355 206 I HA 0.336 4.505 4.170 -0.002 0.000 0.288 206 I C -1.961 174.267 176.117 0.186 0.000 0.999 206 I CA -2.057 59.298 61.300 0.093 0.000 1.163 206 I CB 1.634 39.736 38.000 0.170 0.000 1.316 206 I HN 0.335 nan 8.210 nan 0.000 0.454 207 P HA 0.140 nan 4.420 nan 0.000 0.220 207 P C -0.072 177.499 177.300 0.451 0.000 1.806 207 P CA -0.117 63.136 63.100 0.256 0.000 0.976 207 P CB 0.225 32.021 31.700 0.160 0.000 1.952 208 V N 1.304 121.487 119.914 0.448 0.000 2.715 208 V HA 0.370 4.489 4.120 -0.002 0.000 0.299 208 V C 1.773 178.003 176.094 0.227 0.000 1.054 208 V CA 1.529 64.020 62.300 0.319 0.000 1.077 208 V CB 0.197 32.185 31.823 0.274 0.000 0.972 208 V HN 0.732 nan 8.190 nan 0.000 0.484 209 G N 3.597 112.403 108.800 0.010 0.000 3.400 209 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.209 209 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.209 209 G C 0.010 174.911 174.900 0.003 0.000 1.411 209 G CA 0.434 45.494 45.100 -0.066 0.000 0.917 209 G HN 1.199 nan 8.290 nan 0.000 0.570 210 Q N -0.091 119.761 119.800 0.086 0.000 2.578 210 Q HA 0.636 4.974 4.340 -0.002 0.000 0.284 210 Q C -3.455 172.602 176.000 0.095 0.000 0.960 210 Q CA -1.819 54.003 55.803 0.032 0.000 0.809 210 Q CB 2.243 30.924 28.738 -0.094 0.000 1.462 210 Q HN 0.271 nan 8.270 nan 0.000 0.392 211 P HA 0.141 nan 4.420 nan 0.000 0.268 211 P C -0.918 176.490 177.300 0.180 0.000 1.205 211 P CA -0.172 63.001 63.100 0.122 0.000 0.771 211 P CB 0.517 32.272 31.700 0.093 0.000 0.858 212 C N 3.386 122.798 119.300 0.186 0.000 2.225 212 C HA 0.211 4.670 4.460 -0.002 0.000 0.323 212 C C 1.564 176.642 174.990 0.146 0.000 1.164 212 C CA -0.415 58.736 59.018 0.222 0.000 1.565 212 C CB -0.940 26.896 27.740 0.160 0.000 2.124 212 C HN 0.569 nan 8.230 nan 0.000 0.461 213 N N 1.460 120.254 118.700 0.156 0.000 2.494 213 N HA -0.027 4.712 4.740 -0.002 0.000 0.182 213 N C 0.118 175.661 175.510 0.055 0.000 1.076 213 N CA 0.736 53.843 53.050 0.095 0.000 0.908 213 N CB 0.294 38.843 38.487 0.103 0.000 0.967 213 N HN 0.758 nan 8.380 nan 0.000 0.449 214 Q N 0.809 120.631 119.800 0.037 0.000 3.090 214 Q HA 0.348 4.687 4.340 -0.002 0.000 0.241 214 Q C -1.362 174.652 176.000 0.023 0.000 0.958 214 Q CA -0.187 55.628 55.803 0.020 0.000 0.715 214 Q CB 1.997 30.733 28.738 -0.002 0.000 1.298 214 Q HN -0.132 nan 8.270 nan 0.000 0.468 215 V N 1.277 121.214 119.914 0.039 0.000 2.459 215 V HA 0.590 4.708 4.120 -0.002 0.000 0.295 215 V C -0.019 176.104 176.094 0.047 0.000 1.029 215 V CA -0.317 62.011 62.300 0.047 0.000 0.874 215 V CB 1.998 33.858 31.823 0.060 0.000 0.985 215 V HN 0.519 nan 8.190 nan 0.000 0.438 216 T N 3.154 117.736 114.554 0.047 0.000 2.879 216 T HA 0.687 5.035 4.350 -0.002 0.000 0.290 216 T C -0.197 174.532 174.700 0.050 0.000 0.993 216 T CA -0.548 61.579 62.100 0.045 0.000 0.975 216 T CB 1.753 70.640 68.868 0.032 0.000 0.981 216 T HN 0.951 nan 8.240 nan 0.000 0.439 217 T N -0.527 114.061 114.554 0.056 0.000 2.883 217 T HA 0.904 5.252 4.350 -0.002 0.000 0.296 217 T C -0.455 174.274 174.700 0.050 0.000 1.117 217 T CA -0.852 61.282 62.100 0.057 0.000 1.006 217 T CB 2.061 70.982 68.868 0.087 0.000 1.191 217 T HN 0.685 nan 8.240 nan 0.000 0.508 218 T N -2.942 111.638 114.554 0.042 0.000 2.896 218 T HA 0.694 5.043 4.350 -0.002 0.000 0.297 218 T C 0.946 175.678 174.700 0.053 0.000 1.108 218 T CA -0.040 62.083 62.100 0.038 0.000 1.004 218 T CB 1.135 70.015 68.868 0.020 0.000 1.159 218 T HN 2.229 nan 8.240 nan 0.000 0.499 219 G N 0.546 109.383 108.800 0.063 0.000 2.175 219 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.244 219 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.244 219 G C -0.163 174.831 174.900 0.157 0.000 0.982 219 G CA 0.208 45.370 45.100 0.103 0.000 0.641 219 G HN 0.902 nan 8.290 nan 0.000 0.527 220 L N -0.579 120.719 121.223 0.125 0.000 2.331 220 L HA 0.593 4.932 4.340 -0.002 0.000 0.268 220 L C 1.645 178.549 176.870 0.057 0.000 1.015 220 L CA -0.502 54.412 54.840 0.124 0.000 0.807 220 L CB 1.283 43.441 42.059 0.166 0.000 1.293 220 L HN 0.067 nan 8.230 nan 0.000 0.451 221 K N 0.802 121.216 120.400 0.023 0.000 2.103 221 K HA -0.020 4.299 4.320 -0.002 0.000 0.204 221 K C -0.190 176.228 176.600 -0.303 0.000 1.052 221 K CA 0.966 57.124 56.287 -0.216 0.000 0.945 221 K CB 0.307 32.554 32.500 -0.421 0.000 0.722 221 K HN 0.403 nan 8.250 nan 0.000 0.443 222 W N 2.945 124.256 121.300 0.018 0.000 2.322 222 W HA 0.296 4.955 4.660 -0.001 0.000 0.321 222 W C -0.724 175.811 176.519 0.027 0.000 0.991 222 W CA -0.974 56.382 57.345 0.018 0.000 1.448 222 W CB 0.408 29.873 29.460 0.009 0.000 1.239 222 W HN 0.042 nan 8.180 nan 0.000 0.399 223 N N 2.236 121.041 118.700 0.175 0.000 2.463 223 N HA 0.527 5.266 4.740 -0.002 0.000 0.270 223 N C -0.528 175.057 175.510 0.125 0.000 1.205 223 N CA -0.279 52.850 53.050 0.132 0.000 0.974 223 N CB 1.726 40.260 38.487 0.079 0.000 1.197 223 N HN 0.188 nan 8.380 nan 0.000 0.504 224 L N 0.120 121.403 121.223 0.100 0.000 2.342 224 L HA 0.494 4.833 4.340 -0.002 0.000 0.271 224 L C 0.092 176.999 176.870 0.062 0.000 1.008 224 L CA -0.733 54.156 54.840 0.081 0.000 0.818 224 L CB 1.990 44.096 42.059 0.078 0.000 1.296 224 L HN 0.569 nan 8.230 nan 0.000 0.427 225 T N -1.574 113.011 114.554 0.052 0.000 3.009 225 T HA 0.276 4.625 4.350 -0.002 0.000 0.346 225 T C 0.072 174.793 174.700 0.035 0.000 1.092 225 T CA -0.726 61.398 62.100 0.040 0.000 1.080 225 T CB 0.574 69.464 68.868 0.036 0.000 1.037 225 T HN 0.614 nan 8.240 nan 0.000 0.487 226 N N 2.227 120.947 118.700 0.032 0.000 2.707 226 N HA -0.168 4.571 4.740 -0.002 0.000 0.253 226 N C -0.862 174.667 175.510 0.032 0.000 0.998 226 N CA 0.965 54.031 53.050 0.028 0.000 0.751 226 N CB -0.892 37.609 38.487 0.022 0.000 0.920 226 N HN 0.780 nan 8.380 nan 0.000 0.539 227 D N -0.977 119.446 120.400 0.038 0.000 2.326 227 D HA 0.409 5.048 4.640 -0.002 0.000 0.251 227 D C 0.070 176.394 176.300 0.041 0.000 1.023 227 D CA -0.458 53.565 54.000 0.038 0.000 0.966 227 D CB 1.494 42.319 40.800 0.042 0.000 1.156 227 D HN -0.070 nan 8.370 nan 0.000 0.494 228 V N 1.712 121.649 119.914 0.037 0.000 2.465 228 V HA 0.307 4.426 4.120 -0.002 0.000 0.279 228 V C 0.166 176.278 176.094 0.031 0.000 1.045 228 V CA -0.465 61.860 62.300 0.042 0.000 0.938 228 V CB 1.050 32.897 31.823 0.040 0.000 0.986 228 V HN 0.254 nan 8.190 nan 0.000 0.467 229 L N 4.643 125.890 121.223 0.040 0.000 2.349 229 L HA 0.900 5.238 4.340 -0.002 0.000 0.278 229 L C 0.280 177.167 176.870 0.027 0.000 0.996 229 L CA -0.180 54.667 54.840 0.012 0.000 0.825 229 L CB 1.908 43.981 42.059 0.022 0.000 1.243 229 L HN 0.821 nan 8.230 nan 0.000 0.412 230 G N 1.915 110.706 108.800 -0.015 0.000 2.732 230 G HA2 0.480 4.438 3.960 -0.002 0.000 0.296 230 G HA3 0.480 4.438 3.960 -0.002 0.000 0.296 230 G C -1.454 173.436 174.900 -0.016 0.000 1.448 230 G CA -0.573 44.552 45.100 0.042 0.000 0.911 230 G HN 0.158 nan 8.290 nan 0.000 0.528 231 F N 1.215 121.177 119.950 0.020 0.000 2.578 231 F HA 0.398 4.924 4.527 -0.002 0.000 0.376 231 F C 1.669 177.471 175.800 0.003 0.000 1.085 231 F CA 1.995 60.001 58.000 0.010 0.000 1.260 231 F CB 1.462 40.469 39.000 0.012 0.000 1.095 231 F HN 1.156 nan 8.300 nan 0.000 0.573 232 G N 2.069 110.922 108.800 0.089 0.000 2.225 232 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.254 232 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.254 232 G C 0.860 175.768 174.900 0.013 0.000 0.988 232 G CA 0.576 45.710 45.100 0.056 0.000 0.625 232 G HN 0.676 nan 8.290 nan 0.000 0.527 233 T N -1.167 113.383 114.554 -0.007 0.000 3.286 233 T HA 0.568 4.917 4.350 -0.002 0.000 0.237 233 T C -0.142 174.529 174.700 -0.048 0.000 0.969 233 T CA 1.328 63.419 62.100 -0.015 0.000 1.298 233 T CB 0.378 69.248 68.868 0.003 0.000 1.053 233 T HN 0.931 nan 8.240 nan 0.000 0.402 234 L N 1.636 122.810 121.223 -0.081 0.000 2.676 234 L HA 0.637 4.975 4.340 -0.002 0.000 0.262 234 L C -2.078 174.686 176.870 -0.177 0.000 0.932 234 L CA -0.567 54.207 54.840 -0.110 0.000 0.932 234 L CB 1.856 43.876 42.059 -0.066 0.000 1.355 234 L HN -0.011 nan 8.230 nan 0.000 0.421 235 V N 3.169 122.941 119.914 -0.236 0.000 2.531 235 V HA 0.543 4.662 4.120 -0.002 0.000 0.301 235 V C 0.002 175.968 176.094 -0.213 0.000 1.034 235 V CA -0.555 61.560 62.300 -0.307 0.000 0.865 235 V CB 1.926 33.435 31.823 -0.523 0.000 0.995 235 V HN 0.796 nan 8.190 nan 0.000 0.424 236 S N 4.171 119.783 115.700 -0.148 0.000 2.400 236 S HA 0.535 5.003 4.470 -0.002 0.000 0.295 236 S C 0.121 174.649 174.600 -0.119 0.000 1.113 236 S CA -0.191 57.938 58.200 -0.118 0.000 1.064 236 S CB -0.102 63.080 63.200 -0.030 0.000 0.990 236 S HN 1.032 nan 8.310 nan 0.000 0.502 237 T N 1.409 115.862 114.554 -0.168 0.000 2.916 237 T HA 0.608 4.956 4.350 -0.002 0.000 0.292 237 T C 0.186 174.782 174.700 -0.174 0.000 1.055 237 T CA -0.576 61.429 62.100 -0.159 0.000 1.009 237 T CB 1.230 69.987 68.868 -0.185 0.000 1.118 237 T HN 0.532 nan 8.240 nan 0.000 0.497 238 S N 0.468 116.094 115.700 -0.123 0.000 3.641 238 S HA -0.188 4.280 4.470 -0.002 0.000 0.346 238 S C 0.256 174.857 174.600 0.000 0.000 1.074 238 S CA 0.886 59.051 58.200 -0.058 0.000 1.026 238 S CB -2.162 60.960 63.200 -0.131 0.000 0.908 238 S HN 0.980 nan 8.310 nan 0.000 0.479 239 N N 0.499 119.223 118.700 0.040 0.000 2.408 239 N HA 0.565 5.304 4.740 -0.002 0.000 0.260 239 N C 0.301 175.889 175.510 0.130 0.000 1.242 239 N CA 0.463 53.612 53.050 0.165 0.000 0.959 239 N CB 0.689 39.247 38.487 0.120 0.000 1.201 239 N HN 0.430 nan 8.380 nan 0.000 0.511 240 T N -2.117 112.519 114.554 0.137 0.000 2.778 240 T HA 0.366 4.715 4.350 -0.002 0.000 0.293 240 T C -1.197 173.402 174.700 -0.168 0.000 1.144 240 T CA -0.707 61.353 62.100 -0.067 0.000 1.010 240 T CB 0.424 69.361 68.868 0.114 0.000 1.325 240 T HN 0.293 nan 8.240 nan 0.000 0.515 241 Y N 1.003 121.374 120.300 0.118 0.000 2.376 241 Y HA 0.383 4.932 4.550 -0.002 0.000 0.325 241 Y C 1.475 177.399 175.900 0.040 0.000 1.199 241 Y CA -0.715 57.439 58.100 0.091 0.000 1.206 241 Y CB 0.896 39.404 38.460 0.080 0.000 1.229 241 Y HN 0.841 nan 8.280 nan 0.000 0.480 242 D N -0.352 120.163 120.400 0.192 0.000 2.340 242 D HA 0.083 4.721 4.640 -0.002 0.000 0.220 242 D C 1.533 177.877 176.300 0.074 0.000 1.039 242 D CA 0.736 54.786 54.000 0.083 0.000 0.866 242 D CB 0.053 40.881 40.800 0.046 0.000 0.913 242 D HN 0.862 nan 8.370 nan 0.000 0.523 243 G N 0.236 109.099 108.800 0.105 0.000 2.176 243 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.253 243 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.253 243 G C 1.161 176.074 174.900 0.021 0.000 0.979 243 G CA 0.820 45.950 45.100 0.050 0.000 0.641 243 G HN 0.682 nan 8.290 nan 0.000 0.530 244 S N -0.221 115.497 115.700 0.030 0.000 2.489 244 S HA 0.364 4.833 4.470 -0.002 0.000 0.228 244 S C 2.400 177.000 174.600 -0.001 0.000 0.995 244 S CA 1.583 59.792 58.200 0.014 0.000 0.934 244 S CB -0.014 63.199 63.200 0.021 0.000 0.771 244 S HN 2.414 nan 8.310 nan 0.000 0.522 245 G N 0.186 108.974 108.800 -0.020 0.000 2.176 245 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.253 245 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.253 245 G C -0.317 174.560 174.900 -0.039 0.000 0.979 245 G CA 0.346 45.414 45.100 -0.053 0.000 0.641 245 G HN 0.942 nan 8.290 nan 0.000 0.530 246 L N 0.186 121.396 121.223 -0.022 0.000 2.422 246 L HA 0.857 5.196 4.340 -0.002 0.000 0.264 246 L C -0.772 176.080 176.870 -0.030 0.000 0.984 246 L CA -1.097 53.706 54.840 -0.061 0.000 0.819 246 L CB 2.477 44.499 42.059 -0.061 0.000 1.330 246 L HN 0.166 nan 8.230 nan 0.000 0.410 247 V N 2.777 122.638 119.914 -0.088 0.000 2.588 247 V HA 0.722 4.841 4.120 -0.002 0.000 0.304 247 V C -0.234 175.781 176.094 -0.132 0.000 1.042 247 V CA -0.111 62.156 62.300 -0.056 0.000 0.877 247 V CB 2.197 33.981 31.823 -0.065 0.000 0.996 247 V HN 0.918 nan 8.190 nan 0.000 0.425 248 T N 1.931 116.444 114.554 -0.067 0.000 2.885 248 T HA 0.881 5.229 4.350 -0.002 0.000 0.285 248 T C -0.950 173.739 174.700 -0.018 0.000 1.019 248 T CA -0.747 61.319 62.100 -0.056 0.000 1.010 248 T CB 1.910 70.757 68.868 -0.035 0.000 1.022 248 T HN 0.386 nan 8.240 nan 0.000 0.466 249 V N 1.822 121.746 119.914 0.016 0.000 2.777 249 V HA 0.587 4.706 4.120 -0.002 0.000 0.306 249 V C -0.659 175.499 176.094 0.107 0.000 1.112 249 V CA -0.850 61.481 62.300 0.051 0.000 0.917 249 V CB 1.793 33.627 31.823 0.019 0.000 1.018 249 V HN 1.108 nan 8.190 nan 0.000 0.426 250 E N 2.154 122.401 120.200 0.079 0.000 2.210 250 E HA 0.733 5.082 4.350 -0.002 0.000 0.266 250 E C -1.191 175.448 176.600 0.064 0.000 0.883 250 E CA -0.305 56.140 56.400 0.074 0.000 0.761 250 E CB 2.217 31.937 29.700 0.034 0.000 1.156 250 E HN 0.737 nan 8.360 nan 0.000 0.412 251 T N 2.103 116.695 114.554 0.063 0.000 2.916 251 T HA 0.151 4.499 4.350 -0.002 0.000 0.305 251 T C -0.027 174.657 174.700 -0.027 0.000 1.119 251 T CA -0.510 61.609 62.100 0.032 0.000 1.008 251 T CB 1.170 70.067 68.868 0.050 0.000 1.129 251 T HN 0.623 nan 8.240 nan 0.000 0.480 252 D N 1.534 121.873 120.400 -0.102 0.000 2.271 252 D HA 0.042 4.681 4.640 -0.002 0.000 0.206 252 D C 0.413 176.406 176.300 -0.513 0.000 0.967 252 D CA 0.818 54.640 54.000 -0.298 0.000 0.867 252 D CB 0.080 40.659 40.800 -0.368 0.000 0.960 252 D HN 0.540 nan 8.370 nan 0.000 0.509 253 H N -0.544 118.556 119.070 0.049 0.000 2.907 253 H HA 0.421 4.975 4.556 -0.002 0.000 0.361 253 H C -2.489 172.859 175.328 0.034 0.000 1.194 253 H CA -2.049 54.032 56.048 0.054 0.000 1.152 253 H CB 1.152 30.962 29.762 0.080 0.000 1.867 253 H HN -0.188 nan 8.280 nan 0.000 0.561 254 P HA -0.032 nan 4.420 nan 0.000 0.261 254 P C -0.659 176.654 177.300 0.022 0.000 1.183 254 P CA 0.276 63.355 63.100 -0.036 0.000 0.761 254 P CB 0.320 31.905 31.700 -0.191 0.000 0.785 255 L N 5.147 126.343 121.223 -0.045 0.000 2.410 255 L HA 0.498 4.837 4.340 -0.002 0.000 0.270 255 L C -1.434 175.438 176.870 0.004 0.000 0.983 255 L CA -0.933 53.928 54.840 0.035 0.000 0.822 255 L CB 1.810 43.900 42.059 0.053 0.000 1.285 255 L HN 0.091 nan 8.230 nan 0.000 0.409 256 L N 5.915 127.193 121.223 0.092 0.000 2.278 256 L HA 0.327 4.666 4.340 -0.002 0.000 0.287 256 L C -0.854 176.143 176.870 0.211 0.000 1.072 256 L CA 0.180 55.090 54.840 0.117 0.000 0.819 256 L CB 0.548 42.706 42.059 0.164 0.000 1.176 256 L HN 0.746 nan 8.230 nan 0.000 0.435 257 W N 6.355 127.681 121.300 0.043 0.000 2.315 257 W HA 0.445 5.104 4.660 -0.002 0.000 0.316 257 W C -0.985 175.642 176.519 0.180 0.000 1.211 257 W CA -0.494 56.921 57.345 0.117 0.000 1.201 257 W CB 1.508 31.064 29.460 0.160 0.000 1.184 257 W HN 0.545 nan 8.180 nan 0.000 0.544 258 T N 7.440 121.663 114.554 -0.552 0.000 2.912 258 T HA 0.636 4.985 4.350 -0.002 0.000 0.299 258 T C -0.520 173.707 174.700 -0.789 0.000 1.052 258 T CA -0.754 61.108 62.100 -0.397 0.000 0.996 258 T CB 1.061 69.948 68.868 0.033 0.000 1.070 258 T HN 0.576 nan 8.240 nan 0.000 0.465 259 M N 2.851 122.104 119.600 -0.578 0.000 2.520 259 M HA 0.858 5.337 4.480 -0.002 0.000 0.283 259 M C -1.062 174.567 176.300 -1.118 0.000 1.237 259 M CA -1.166 53.663 55.300 -0.784 0.000 0.885 259 M CB 1.670 34.051 32.600 -0.364 0.000 1.727 259 M HN 0.606 nan 8.290 nan 0.000 0.468 260 A N 2.644 124.488 122.820 -1.626 0.000 2.340 260 A HA 0.772 5.090 4.320 -0.002 0.000 0.268 260 A C -0.625 176.642 177.584 -0.529 0.000 1.100 260 A CA -0.559 50.622 52.037 -1.425 0.000 0.803 260 A CB 0.264 18.247 19.000 -1.694 0.000 1.043 260 A HN 0.815 nan 8.150 nan 0.000 0.488 261 I N 1.427 121.826 120.570 -0.285 0.000 2.433 261 I HA 0.248 4.416 4.170 -0.002 0.000 0.292 261 I C 0.354 176.423 176.117 -0.080 0.000 1.001 261 I CA -0.617 60.603 61.300 -0.134 0.000 1.119 261 I CB 1.855 39.817 38.000 -0.063 0.000 1.289 261 I HN 0.683 nan 8.210 nan 0.000 0.438 262 K N 4.029 124.390 120.400 -0.064 0.000 2.484 262 K HA 0.053 4.372 4.320 -0.002 0.000 0.280 262 K C 0.524 177.120 176.600 -0.006 0.000 1.013 262 K CA 0.018 56.287 56.287 -0.031 0.000 1.029 262 K CB 0.599 33.079 32.500 -0.033 0.000 0.902 262 K HN 0.785 nan 8.250 nan 0.000 0.481 263 S N 0.000 115.708 115.700 0.013 0.000 2.498 263 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 263 S CA 0.000 58.214 58.200 0.023 0.000 1.107 263 S CB 0.000 63.221 63.200 0.036 0.000 0.593 263 S HN 0.000 nan 8.310 nan 0.000 0.517