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 3mv9_1_D DATA FIRST_RESID 0 DATA SEQUENCE KXXQVTQSPE ALRLQEGESS SLNcSYTVSG LRGXXXXXXL FWYRQDPGKG DATA SEQUENCE PEFLFTLYSA GEXXXXEKEK EXXXXXXXRL KATLTKESFL HITAPKPEDS DATA SEQUENCE ATYLcAVQDL GTSGSRLTFG EGTQLTVNPN IQNPDPAVYQ LRDSKSSDKS DATA SEQUENCE VcLFTDFDSQ TNVSQSKDSD VYITDKCVLD MRSMDFKSNS AVAWSNKSDF DATA SEQUENCE AcANAFNNSI IPEDTFFPS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.548 176.600 -0.087 0.000 0.988 0 K CA 0.000 56.329 56.287 0.071 0.000 0.838 0 K CB 0.000 32.524 32.500 0.040 0.000 1.064 4 V N 2.275 122.206 119.914 0.027 0.000 2.447 4 V HA 0.457 4.577 4.120 0.000 0.000 0.292 4 V C -0.342 175.759 176.094 0.013 0.000 1.021 4 V CA -0.263 62.048 62.300 0.019 0.000 0.850 4 V CB 1.609 33.423 31.823 -0.016 0.000 1.005 4 V HN 0.298 nan 8.190 nan 0.000 0.426 5 T N 2.457 117.014 114.554 0.006 0.000 2.888 5 T HA 0.738 5.088 4.350 0.000 0.000 0.284 5 T C -0.660 174.042 174.700 0.005 0.000 1.017 5 T CA -0.832 61.275 62.100 0.010 0.000 1.022 5 T CB 2.005 70.878 68.868 0.008 0.000 1.013 5 T HN 0.552 nan 8.240 nan 0.000 0.465 6 Q N 1.191 121.010 119.800 0.033 0.000 2.337 6 Q HA 0.488 4.828 4.340 0.000 0.000 0.266 6 Q C 0.618 176.659 176.000 0.068 0.000 1.023 6 Q CA -0.843 54.997 55.803 0.062 0.000 0.829 6 Q CB 2.318 31.122 28.738 0.109 0.000 1.306 6 Q HN 0.764 nan 8.270 nan 0.000 0.449 7 S N 2.071 117.815 115.700 0.074 0.000 2.294 7 S HA 0.111 4.581 4.470 0.000 0.000 0.203 7 S C -1.689 172.953 174.600 0.070 0.000 1.022 7 S CA 0.125 58.362 58.200 0.062 0.000 0.955 7 S CB -0.428 62.807 63.200 0.060 0.000 0.943 7 S HN 0.477 nan 8.310 nan 0.000 0.472 8 P HA 0.222 nan 4.420 nan 0.000 0.269 8 P C 0.164 177.510 177.300 0.076 0.000 1.263 8 P CA 0.196 63.337 63.100 0.069 0.000 0.813 8 P CB 0.556 32.295 31.700 0.065 0.000 0.868 9 E N 3.344 123.583 120.200 0.066 0.000 2.012 9 E HA -0.126 4.224 4.350 0.000 0.000 0.197 9 E C 0.544 177.188 176.600 0.074 0.000 1.007 9 E CA 0.827 57.270 56.400 0.070 0.000 0.816 9 E CB 0.018 29.751 29.700 0.056 0.000 0.762 9 E HN 0.535 nan 8.360 nan 0.000 0.451 10 A N 0.652 123.508 122.820 0.060 0.000 2.293 10 A HA 0.550 4.870 4.320 0.000 0.000 0.302 10 A C -0.715 176.900 177.584 0.053 0.000 1.119 10 A CA -0.380 51.692 52.037 0.058 0.000 0.823 10 A CB 0.921 19.950 19.000 0.048 0.000 1.097 10 A HN 0.357 nan 8.150 nan 0.000 0.491 11 L N 1.323 122.576 121.223 0.050 0.000 2.470 11 L HA 0.561 4.901 4.340 0.000 0.000 0.268 11 L C -0.884 176.003 176.870 0.030 0.000 0.964 11 L CA -0.462 54.399 54.840 0.036 0.000 0.839 11 L CB 2.055 44.132 42.059 0.029 0.000 1.276 11 L HN 0.916 nan 8.230 nan 0.000 0.403 12 R N 3.756 124.269 120.500 0.021 0.000 2.472 12 R HA 0.605 4.945 4.340 0.000 0.000 0.294 12 R C -1.720 174.586 176.300 0.009 0.000 1.243 12 R CA -0.396 55.715 56.100 0.019 0.000 1.023 12 R CB 0.979 31.293 30.300 0.023 0.000 1.157 12 R HN 0.320 nan 8.270 nan 0.000 0.530 13 L N 2.178 123.402 121.223 0.002 0.000 2.346 13 L HA 0.475 4.815 4.340 0.000 0.000 0.274 13 L C -0.121 176.744 176.870 -0.008 0.000 1.007 13 L CA -0.717 54.119 54.840 -0.008 0.000 0.818 13 L CB 1.844 43.889 42.059 -0.023 0.000 1.284 13 L HN 0.468 nan 8.230 nan 0.000 0.424 14 Q N 1.595 121.389 119.800 -0.010 0.000 2.314 14 Q HA 0.073 4.413 4.340 0.000 0.000 0.258 14 Q C -0.114 175.874 176.000 -0.020 0.000 0.954 14 Q CA -0.195 55.601 55.803 -0.012 0.000 0.890 14 Q CB 0.834 29.567 28.738 -0.009 0.000 1.210 14 Q HN 0.586 nan 8.270 nan 0.000 0.410 15 E N 0.548 120.735 120.200 -0.022 0.000 2.966 15 E HA -0.072 4.278 4.350 0.000 0.000 0.254 15 E C 0.653 177.237 176.600 -0.027 0.000 0.923 15 E CA 1.169 57.553 56.400 -0.027 0.000 0.960 15 E CB -0.163 29.519 29.700 -0.030 0.000 0.901 15 E HN 0.825 nan 8.360 nan 0.000 0.525 16 G N 3.744 112.524 108.800 -0.033 0.000 2.213 16 G HA2 -0.310 3.650 3.960 0.000 0.000 0.226 16 G HA3 -0.310 3.650 3.960 0.000 0.000 0.226 16 G C 0.110 174.990 174.900 -0.034 0.000 0.992 16 G CA 0.173 45.254 45.100 -0.032 0.000 0.632 16 G HN 0.621 nan 8.290 nan 0.000 0.511 17 E N 1.832 122.011 120.200 -0.035 0.000 2.001 17 E HA 0.523 4.873 4.350 0.000 0.000 0.279 17 E C 0.433 177.003 176.600 -0.051 0.000 1.045 17 E CA -0.129 56.252 56.400 -0.032 0.000 0.833 17 E CB 0.219 29.905 29.700 -0.022 0.000 1.077 17 E HN 0.285 nan 8.360 nan 0.000 0.397 18 S N 2.190 117.858 115.700 -0.054 0.000 2.580 18 S HA 0.192 4.662 4.470 0.000 0.000 0.266 18 S C -0.089 174.476 174.600 -0.059 0.000 1.354 18 S CA -0.210 57.931 58.200 -0.100 0.000 1.008 18 S CB 1.106 64.267 63.200 -0.065 0.000 0.898 18 S HN 0.542 nan 8.310 nan 0.000 0.555 19 S N 0.204 115.845 115.700 -0.098 0.000 2.675 19 S HA 0.383 4.853 4.470 0.000 0.000 0.297 19 S C -1.265 173.332 174.600 -0.004 0.000 1.035 19 S CA -0.604 57.589 58.200 -0.012 0.000 0.852 19 S CB 0.663 63.842 63.200 -0.035 0.000 1.051 19 S HN 0.966 nan 8.310 nan 0.000 0.451 20 S N 4.208 119.968 115.700 0.101 0.000 2.433 20 S HA 0.701 5.171 4.470 0.000 0.000 0.310 20 S C -0.809 173.855 174.600 0.106 0.000 1.097 20 S CA -0.691 57.582 58.200 0.122 0.000 1.103 20 S CB 0.447 63.759 63.200 0.186 0.000 0.992 20 S HN 0.557 nan 8.310 nan 0.000 0.469 21 L N 4.338 125.571 121.223 0.017 0.000 2.313 21 L HA 0.413 4.753 4.340 0.000 0.000 0.282 21 L C 0.360 177.324 176.870 0.157 0.000 1.092 21 L CA -0.042 54.828 54.840 0.051 0.000 0.831 21 L CB -0.409 41.624 42.059 -0.043 0.000 1.159 21 L HN 0.627 nan 8.230 nan 0.000 0.442 22 N N 1.800 120.604 118.700 0.174 0.000 2.445 22 N HA 0.521 5.261 4.740 0.000 0.000 0.264 22 N C -0.551 175.021 175.510 0.105 0.000 1.227 22 N CA -0.507 52.568 53.050 0.041 0.000 0.963 22 N CB 1.063 39.564 38.487 0.023 0.000 1.188 22 N HN 0.666 nan 8.380 nan 0.000 0.491 23 c N 0.071 118.616 118.600 -0.092 0.000 2.924 23 c HA 0.517 5.087 4.570 0.000 0.000 0.400 23 c C -0.272 173.720 174.090 -0.164 0.000 1.032 23 c CA -0.602 55.686 56.329 -0.068 0.000 1.236 23 c CB -0.026 42.415 42.510 -0.116 0.000 1.660 23 c HN 0.666 nan 8.230 nan 0.000 0.510 24 S N 3.132 118.758 115.700 -0.123 0.000 2.654 24 S HA 0.956 5.426 4.470 0.000 0.000 0.283 24 S C -1.235 173.325 174.600 -0.066 0.000 1.180 24 S CA -0.295 57.805 58.200 -0.167 0.000 1.021 24 S CB 1.075 64.199 63.200 -0.126 0.000 1.018 24 S HN 1.277 nan 8.310 nan 0.000 0.532 25 Y N -0.706 119.547 120.300 -0.079 0.000 2.482 25 Y HA 0.620 5.170 4.550 0.000 0.000 0.334 25 Y C -0.792 175.081 175.900 -0.044 0.000 1.091 25 Y CA -1.255 56.803 58.100 -0.070 0.000 1.027 25 Y CB 0.394 38.798 38.460 -0.093 0.000 1.306 25 Y HN 0.520 nan 8.280 nan 0.000 0.446 26 T N 1.416 116.093 114.554 0.204 0.000 2.792 26 T HA 0.777 5.127 4.350 0.000 0.000 0.280 26 T C -1.195 173.599 174.700 0.156 0.000 0.990 26 T CA -0.848 61.350 62.100 0.164 0.000 0.960 26 T CB 1.442 70.348 68.868 0.064 0.000 0.939 26 T HN 0.954 nan 8.240 nan 0.000 0.439 27 V N 1.950 121.958 119.914 0.157 0.000 3.087 27 V HA 0.428 4.548 4.120 0.000 0.000 0.306 27 V C 0.876 177.003 176.094 0.055 0.000 1.187 27 V CA -0.456 61.885 62.300 0.069 0.000 0.999 27 V CB 2.524 34.342 31.823 -0.009 0.000 1.049 27 V HN 1.020 nan 8.190 nan 0.000 0.431 28 S N 2.673 118.390 115.700 0.027 0.000 2.345 28 S HA 0.175 4.645 4.470 0.000 0.000 0.220 28 S C 0.567 175.180 174.600 0.023 0.000 1.031 28 S CA 1.266 59.481 58.200 0.024 0.000 0.996 28 S CB -0.021 63.188 63.200 0.015 0.000 0.882 28 S HN 1.220 nan 8.310 nan 0.000 0.445 29 G N -0.005 108.800 108.800 0.010 0.000 2.706 29 G HA2 0.584 4.544 3.960 0.000 0.000 0.297 29 G HA3 0.584 4.544 3.960 0.000 0.000 0.297 29 G C -1.740 173.147 174.900 -0.022 0.000 1.403 29 G CA -0.739 44.364 45.100 0.006 0.000 0.954 29 G HN 0.311 nan 8.290 nan 0.000 0.500 30 L N 2.561 123.760 121.223 -0.039 0.000 2.257 30 L HA 0.511 4.851 4.340 0.000 0.000 0.290 30 L C 1.631 178.474 176.870 -0.045 0.000 1.044 30 L CA -0.908 53.870 54.840 -0.104 0.000 0.810 30 L CB 0.976 42.907 42.059 -0.214 0.000 1.193 30 L HN 0.737 nan 8.230 nan 0.000 0.425 31 R N 3.433 123.918 120.500 -0.026 0.000 2.057 31 R HA 0.243 4.583 4.340 0.000 0.000 0.224 31 R C 0.503 176.872 176.300 0.116 0.000 1.136 31 R CA 0.877 57.005 56.100 0.046 0.000 0.968 31 R CB 0.197 30.533 30.300 0.060 0.000 0.863 31 R HN 0.820 nan 8.270 nan 0.000 0.433 40 F N 2.830 122.664 119.950 -0.194 0.000 2.520 40 F HA 0.523 5.050 4.527 0.000 0.000 0.322 40 F C -0.849 174.870 175.800 -0.135 0.000 1.103 40 F CA -0.160 57.815 58.000 -0.042 0.000 0.926 40 F CB 1.738 40.858 39.000 0.200 0.000 1.154 40 F HN 0.316 nan 8.300 nan 0.000 0.453 41 W N 3.105 124.508 121.300 0.172 0.000 2.376 41 W HA 0.563 5.223 4.660 -0.000 0.000 0.312 41 W C -1.123 175.375 176.519 -0.035 0.000 1.060 41 W CA -0.554 56.885 57.345 0.157 0.000 1.221 41 W CB 1.007 30.582 29.460 0.192 0.000 1.281 41 W HN 0.339 nan 8.180 nan 0.000 0.456 42 Y N 1.623 122.118 120.300 0.325 0.000 2.549 42 Y HA 0.542 5.092 4.550 0.000 0.000 0.339 42 Y C 0.081 176.051 175.900 0.116 0.000 1.053 42 Y CA -1.521 56.689 58.100 0.182 0.000 1.105 42 Y CB 1.989 40.586 38.460 0.228 0.000 1.258 42 Y HN 0.295 nan 8.280 nan 0.000 0.478 43 R N 2.252 122.809 120.500 0.095 0.000 2.480 43 R HA 0.446 4.786 4.340 0.000 0.000 0.306 43 R C -1.543 174.688 176.300 -0.115 0.000 0.958 43 R CA -0.605 55.358 56.100 -0.228 0.000 0.861 43 R CB 1.277 31.355 30.300 -0.369 0.000 1.171 43 R HN 0.786 nan 8.270 nan 0.000 0.445 44 Q N 3.136 122.845 119.800 -0.151 0.000 2.340 44 Q HA 0.260 4.600 4.340 0.000 0.000 0.268 44 Q C -1.310 174.635 176.000 -0.091 0.000 1.031 44 Q CA -0.863 54.897 55.803 -0.072 0.000 0.804 44 Q CB 1.933 30.655 28.738 -0.026 0.000 1.286 44 Q HN 0.656 nan 8.270 nan 0.000 0.448 45 D N 3.389 123.752 120.400 -0.061 0.000 2.388 45 D HA 0.393 5.033 4.640 0.000 0.000 0.254 45 D C -2.436 173.850 176.300 -0.022 0.000 1.111 45 D CA -1.482 52.494 54.000 -0.040 0.000 0.993 45 D CB 0.911 41.692 40.800 -0.032 0.000 1.118 45 D HN 0.301 nan 8.370 nan 0.000 0.502 46 P HA 0.251 nan 4.420 nan 0.000 0.276 46 P C 0.632 177.927 177.300 -0.008 0.000 1.243 46 P CA 0.183 63.280 63.100 -0.005 0.000 0.768 46 P CB 1.039 32.742 31.700 0.005 0.000 0.856 47 G N 2.830 111.622 108.800 -0.013 0.000 3.922 47 G HA2 -0.222 3.738 3.960 0.000 0.000 0.208 47 G HA3 -0.222 3.738 3.960 0.000 0.000 0.208 47 G C 0.035 174.924 174.900 -0.019 0.000 1.491 47 G CA -0.310 44.782 45.100 -0.014 0.000 1.017 47 G HN 0.532 nan 8.290 nan 0.000 0.603 48 K N 1.656 122.046 120.400 -0.017 0.000 2.285 48 K HA 0.522 4.842 4.320 0.000 0.000 0.255 48 K C 0.863 177.449 176.600 -0.025 0.000 1.000 48 K CA 0.869 57.146 56.287 -0.017 0.000 0.887 48 K CB 0.223 32.716 32.500 -0.011 0.000 0.997 48 K HN 0.810 nan 8.250 nan 0.000 0.510 49 G N 0.772 109.559 108.800 -0.020 0.000 2.417 49 G HA2 0.483 4.443 3.960 0.000 0.000 0.334 49 G HA3 0.483 4.443 3.960 0.000 0.000 0.334 49 G C -2.466 172.437 174.900 0.005 0.000 1.150 49 G CA -1.591 43.489 45.100 -0.032 0.000 0.923 49 G HN 0.344 nan 8.290 nan 0.000 0.485 50 P HA 0.052 nan 4.420 nan 0.000 0.261 50 P C -0.152 177.328 177.300 0.299 0.000 1.173 50 P CA 0.350 63.522 63.100 0.119 0.000 0.760 50 P CB 0.754 32.447 31.700 -0.013 0.000 0.783 51 E N 2.380 122.751 120.200 0.286 0.000 2.250 51 E HA 0.362 4.712 4.350 0.000 0.000 0.269 51 E C -1.127 175.575 176.600 0.171 0.000 1.018 51 E CA -0.921 55.609 56.400 0.216 0.000 0.873 51 E CB 0.614 30.351 29.700 0.061 0.000 1.134 51 E HN 0.284 nan 8.360 nan 0.000 0.403 52 F N 4.026 123.894 119.950 -0.137 0.000 2.410 52 F HA 0.257 4.784 4.527 0.000 0.000 0.348 52 F C -0.112 175.480 175.800 -0.346 0.000 1.106 52 F CA -0.203 57.510 58.000 -0.478 0.000 1.163 52 F CB 0.535 39.326 39.000 -0.348 0.000 1.129 52 F HN 0.461 nan 8.300 nan 0.000 0.516 53 L N 4.158 124.594 121.223 -1.312 0.000 2.541 53 L HA 0.360 4.700 4.340 0.000 0.000 0.187 53 L C -0.838 174.971 176.870 -1.769 0.000 1.098 53 L CA -0.011 54.086 54.840 -1.239 0.000 0.846 53 L CB 0.035 41.638 42.059 -0.759 0.000 1.151 53 L HN 0.404 nan 8.230 nan 0.000 0.492 54 F N -1.265 118.023 119.950 -1.104 0.000 2.631 54 F HA 0.496 5.023 4.527 0.000 0.000 0.308 54 F C -0.039 175.668 175.800 -0.156 0.000 1.097 54 F CA -0.930 56.773 58.000 -0.496 0.000 0.952 54 F CB 1.855 40.788 39.000 -0.112 0.000 1.307 54 F HN -0.361 nan 8.300 nan 0.000 0.450 55 T N 2.597 117.367 114.554 0.359 0.000 2.863 55 T HA 0.851 5.201 4.350 0.000 0.000 0.285 55 T C -1.375 173.114 174.700 -0.352 0.000 1.009 55 T CA -0.445 61.543 62.100 -0.187 0.000 0.989 55 T CB 0.748 69.433 68.868 -0.305 0.000 1.004 55 T HN 0.544 nan 8.240 nan 0.000 0.455 56 L N 4.441 125.328 121.223 -0.561 0.000 2.386 56 L HA 0.518 4.858 4.340 0.000 0.000 0.271 56 L C -0.450 176.111 176.870 -0.514 0.000 0.993 56 L CA -0.873 53.741 54.840 -0.377 0.000 0.819 56 L CB 2.243 44.221 42.059 -0.134 0.000 1.294 56 L HN 0.810 nan 8.230 nan 0.000 0.414 57 Y N -0.486 119.768 120.300 -0.076 0.000 2.638 57 Y HA 0.165 4.715 4.550 0.000 0.000 0.275 57 Y C 0.769 176.639 175.900 -0.050 0.000 1.122 57 Y CA -0.394 57.657 58.100 -0.082 0.000 1.266 57 Y CB 1.200 39.629 38.460 -0.051 0.000 1.317 57 Y HN 0.557 nan 8.280 nan 0.000 0.501 58 S N 0.508 116.285 115.700 0.128 0.000 2.521 58 S HA 0.683 5.153 4.470 0.000 0.000 0.295 58 S C -0.386 174.255 174.600 0.069 0.000 1.098 58 S CA -1.010 57.242 58.200 0.087 0.000 0.999 58 S CB 1.804 65.051 63.200 0.079 0.000 1.034 58 S HN 0.283 nan 8.310 nan 0.000 0.483 59 A N 1.595 124.458 122.820 0.072 0.000 2.519 59 A HA 0.447 4.767 4.320 0.000 0.000 0.275 59 A C 1.506 179.124 177.584 0.057 0.000 1.082 59 A CA 0.617 52.700 52.037 0.077 0.000 0.841 59 A CB -1.563 17.484 19.000 0.077 0.000 0.984 59 A HN 2.292 nan 8.150 nan 0.000 0.531 60 G N 1.532 110.365 108.800 0.055 0.000 2.260 60 G HA2 -0.151 3.809 3.960 0.000 0.000 0.179 60 G HA3 -0.151 3.809 3.960 0.000 0.000 0.179 60 G C 0.219 175.135 174.900 0.026 0.000 1.002 60 G CA 0.217 45.339 45.100 0.036 0.000 0.677 60 G HN 0.901 nan 8.290 nan 0.000 0.486 67 K N 1.634 121.872 120.400 -0.270 0.000 2.427 67 K HA 0.297 4.617 4.320 0.000 0.000 0.252 67 K C -0.121 176.335 176.600 -0.239 0.000 0.931 67 K CA -0.801 55.350 56.287 -0.227 0.000 0.793 67 K CB 2.351 34.769 32.500 -0.138 0.000 1.211 67 K HN 0.436 nan 8.250 nan 0.000 0.426 68 E N 1.555 121.759 120.200 0.007 0.000 2.621 68 E HA -0.275 4.075 4.350 0.000 0.000 0.252 68 E C -0.223 176.404 176.600 0.045 0.000 0.904 68 E CA 1.860 58.297 56.400 0.062 0.000 1.038 68 E CB -0.000 29.776 29.700 0.128 0.000 1.056 68 E HN 0.347 nan 8.360 nan 0.000 0.502 69 K N 0.442 120.945 120.400 0.172 0.000 2.729 69 K HA 0.207 4.527 4.320 0.000 0.000 0.269 69 K C -1.651 175.036 176.600 0.145 0.000 1.065 69 K CA -0.029 56.391 56.287 0.222 0.000 1.000 69 K CB 0.406 33.147 32.500 0.402 0.000 1.283 69 K HN 0.431 nan 8.250 nan 0.000 0.491 79 L N 2.037 123.272 121.223 0.021 0.000 2.282 79 L HA 0.454 4.794 4.340 0.000 0.000 0.288 79 L C -0.292 176.599 176.870 0.035 0.000 1.033 79 L CA -0.236 54.618 54.840 0.023 0.000 0.807 79 L CB 1.242 43.371 42.059 0.118 0.000 1.209 79 L HN -0.170 nan 8.230 nan 0.000 0.423 80 K N 2.443 122.791 120.400 -0.086 0.000 2.292 80 K HA 0.882 5.202 4.320 0.000 0.000 0.257 80 K C -1.135 175.267 176.600 -0.330 0.000 0.940 80 K CA -0.306 55.878 56.287 -0.172 0.000 0.811 80 K CB 1.812 34.295 32.500 -0.029 0.000 1.120 80 K HN 0.683 nan 8.250 nan 0.000 0.428 81 A N 2.693 125.167 122.820 -0.576 0.000 2.342 81 A HA 0.729 5.049 4.320 0.000 0.000 0.323 81 A C -0.962 176.479 177.584 -0.238 0.000 1.125 81 A CA -0.570 51.148 52.037 -0.532 0.000 0.785 81 A CB 1.589 20.059 19.000 -0.884 0.000 1.221 81 A HN 0.662 nan 8.150 nan 0.000 0.463 82 T N 2.136 116.676 114.554 -0.023 0.000 2.916 82 T HA 0.551 4.901 4.350 0.000 0.000 0.298 82 T C -1.201 173.617 174.700 0.196 0.000 1.031 82 T CA -0.295 61.852 62.100 0.079 0.000 0.993 82 T CB 1.028 69.951 68.868 0.092 0.000 1.045 82 T HN 0.549 nan 8.240 nan 0.000 0.454 83 L N 3.146 124.456 121.223 0.144 0.000 2.365 83 L HA 0.662 5.003 4.340 0.000 0.000 0.273 83 L C 0.896 177.864 176.870 0.162 0.000 1.000 83 L CA -0.308 54.632 54.840 0.167 0.000 0.819 83 L CB 2.104 44.228 42.059 0.108 0.000 1.284 83 L HN 0.975 nan 8.230 nan 0.000 0.418 84 T N -0.909 113.755 114.554 0.183 0.000 2.233 84 T HA 0.189 4.539 4.350 0.000 0.000 0.172 84 T C 1.134 175.913 174.700 0.132 0.000 0.740 84 T CA -0.231 61.950 62.100 0.135 0.000 1.172 84 T CB -0.038 68.912 68.868 0.138 0.000 2.941 84 T HN 0.488 nan 8.240 nan 0.000 0.398 85 K N 2.458 122.719 120.400 -0.232 0.000 2.848 85 K HA -0.257 4.063 4.320 0.000 0.000 0.193 85 K C 0.437 176.571 176.600 -0.777 0.000 0.984 85 K CA 2.098 58.111 56.287 -0.457 0.000 0.842 85 K CB -0.736 31.640 32.500 -0.206 0.000 1.185 85 K HN 0.851 nan 8.250 nan 0.000 0.541 86 E N -2.198 117.633 120.200 -0.615 0.000 2.393 86 E HA 0.221 4.571 4.350 0.000 0.000 0.278 86 E C -1.478 175.055 176.600 -0.113 0.000 1.171 86 E CA -0.841 55.302 56.400 -0.428 0.000 0.904 86 E CB 0.857 30.310 29.700 -0.412 0.000 1.309 86 E HN -0.065 nan 8.360 nan 0.000 0.423 87 S N 0.034 115.677 115.700 -0.095 0.000 2.566 87 S HA 0.813 5.284 4.470 0.000 0.000 0.298 87 S C -1.671 172.903 174.600 -0.043 0.000 1.083 87 S CA -0.610 57.651 58.200 0.100 0.000 0.978 87 S CB 0.720 64.131 63.200 0.352 0.000 1.073 87 S HN 0.370 nan 8.310 nan 0.000 0.491 88 F N 2.223 122.339 119.950 0.277 0.000 2.529 88 F HA 0.566 5.093 4.527 0.000 0.000 0.320 88 F C -0.537 175.155 175.800 -0.181 0.000 1.118 88 F CA -0.796 57.267 58.000 0.105 0.000 0.915 88 F CB 1.927 40.941 39.000 0.023 0.000 1.161 88 F HN 0.424 nan 8.300 nan 0.000 0.445 89 L N 4.317 125.338 121.223 -0.337 0.000 2.283 89 L HA 0.391 4.731 4.340 0.000 0.000 0.281 89 L C -0.886 175.823 176.870 -0.269 0.000 1.033 89 L CA -0.411 54.049 54.840 -0.633 0.000 0.848 89 L CB 0.070 41.315 42.059 -1.358 0.000 1.226 89 L HN 0.612 nan 8.230 nan 0.000 0.429 90 H N 5.393 124.324 119.070 -0.231 0.000 2.741 90 H HA 0.445 5.001 4.556 0.000 0.000 0.282 90 H C -0.611 174.623 175.328 -0.157 0.000 1.122 90 H CA -0.529 55.425 56.048 -0.157 0.000 1.293 90 H CB 0.273 29.961 29.762 -0.122 0.000 1.415 90 H HN 0.582 nan 8.280 nan 0.000 0.472 91 I N 5.081 125.355 120.570 -0.494 0.000 2.416 91 I HA 0.114 4.284 4.170 0.000 0.000 0.288 91 I C 0.299 176.071 176.117 -0.574 0.000 1.051 91 I CA -0.221 60.819 61.300 -0.433 0.000 1.375 91 I CB 1.083 38.892 38.000 -0.319 0.000 1.407 91 I HN 0.550 nan 8.210 nan 0.000 0.516 92 T N 5.468 119.777 114.554 -0.408 0.000 2.795 92 T HA 0.447 4.797 4.350 0.000 0.000 0.282 92 T C 0.476 175.086 174.700 -0.150 0.000 0.980 92 T CA 0.058 61.987 62.100 -0.285 0.000 1.012 92 T CB 1.286 70.064 68.868 -0.149 0.000 0.936 92 T HN 0.848 nan 8.240 nan 0.000 0.457 93 A N 5.089 127.842 122.820 -0.112 0.000 2.519 93 A HA -0.075 4.245 4.320 0.000 0.000 0.297 93 A C -2.009 175.534 177.584 -0.069 0.000 1.472 93 A CA -0.571 51.424 52.037 -0.070 0.000 0.739 93 A CB -1.590 17.382 19.000 -0.047 0.000 1.096 93 A HN 0.542 nan 8.150 nan 0.000 0.414 94 P HA 0.130 nan 4.420 nan 0.000 0.262 94 P C 0.120 177.395 177.300 -0.041 0.000 1.199 94 P CA 0.704 63.763 63.100 -0.067 0.000 0.763 94 P CB 0.437 32.093 31.700 -0.073 0.000 0.790 95 K N 5.098 125.481 120.400 -0.029 0.000 2.126 95 K HA 0.197 4.517 4.320 0.000 0.000 0.257 95 K C -1.515 175.079 176.600 -0.010 0.000 1.007 95 K CA -1.805 54.471 56.287 -0.020 0.000 0.928 95 K CB 0.101 32.592 32.500 -0.015 0.000 1.013 95 K HN 0.181 nan 8.250 nan 0.000 0.473 96 P HA -0.237 nan 4.420 nan 0.000 0.216 96 P C 0.495 177.800 177.300 0.009 0.000 1.150 96 P CA 1.354 64.450 63.100 -0.006 0.000 0.837 96 P CB 0.073 31.760 31.700 -0.021 0.000 0.786 97 E N -0.734 119.470 120.200 0.007 0.000 2.516 97 E HA -0.126 4.224 4.350 0.000 0.000 0.199 97 E C 0.207 176.831 176.600 0.039 0.000 1.069 97 E CA 0.629 57.038 56.400 0.016 0.000 0.876 97 E CB -0.794 28.910 29.700 0.007 0.000 0.843 97 E HN 0.228 nan 8.360 nan 0.000 0.530 98 D N 1.166 121.598 120.400 0.053 0.000 2.325 98 D HA 0.055 4.695 4.640 0.000 0.000 0.234 98 D C -0.440 175.958 176.300 0.164 0.000 1.122 98 D CA 0.207 54.274 54.000 0.113 0.000 0.850 98 D CB 0.335 41.179 40.800 0.073 0.000 0.921 98 D HN -0.058 nan 8.370 nan 0.000 0.513 99 S N 0.650 116.411 115.700 0.103 0.000 2.416 99 S HA 0.597 5.067 4.470 0.000 0.000 0.302 99 S C 0.009 174.672 174.600 0.104 0.000 1.120 99 S CA -0.360 57.903 58.200 0.106 0.000 1.067 99 S CB 0.348 63.583 63.200 0.058 0.000 1.057 99 S HN 0.330 nan 8.310 nan 0.000 0.518 100 A N 2.791 125.716 122.820 0.174 0.000 2.564 100 A HA 0.749 5.069 4.320 0.000 0.000 0.291 100 A C -0.316 177.363 177.584 0.158 0.000 1.102 100 A CA -0.785 51.288 52.037 0.059 0.000 0.660 100 A CB 0.980 19.885 19.000 -0.158 0.000 1.283 100 A HN 0.496 nan 8.150 nan 0.000 0.430 101 T N -0.451 114.137 114.554 0.058 0.000 2.875 101 T HA 0.667 5.017 4.350 0.000 0.000 0.284 101 T C -1.311 173.445 174.700 0.095 0.000 0.995 101 T CA -0.023 62.177 62.100 0.167 0.000 1.060 101 T CB 0.177 69.112 68.868 0.111 0.000 0.967 101 T HN 0.402 nan 8.240 nan 0.000 0.476 102 Y N 3.272 123.672 120.300 0.167 0.000 2.364 102 Y HA 0.575 5.125 4.550 0.000 0.000 0.340 102 Y C 0.047 176.149 175.900 0.335 0.000 0.975 102 Y CA -1.044 57.209 58.100 0.256 0.000 1.089 102 Y CB 1.644 40.258 38.460 0.258 0.000 1.192 102 Y HN 0.474 nan 8.280 nan 0.000 0.454 103 L N 3.140 124.644 121.223 0.470 0.000 2.334 103 L HA 0.612 4.952 4.340 0.000 0.000 0.272 103 L C -0.729 176.302 176.870 0.268 0.000 1.020 103 L CA -0.840 54.230 54.840 0.382 0.000 0.812 103 L CB 1.713 44.008 42.059 0.394 0.000 1.264 103 L HN 0.642 nan 8.230 nan 0.000 0.439 104 c N 2.554 121.152 118.600 -0.004 0.000 2.396 104 c HA 0.908 5.478 4.570 0.000 0.000 0.321 104 c C -0.187 173.716 174.090 -0.312 0.000 1.233 104 c CA -0.310 55.759 56.329 -0.434 0.000 1.440 104 c CB 0.331 42.434 42.510 -0.679 0.000 2.110 104 c HN 0.886 nan 8.230 nan 0.000 0.473 105 A N 4.748 127.354 122.820 -0.356 0.000 2.449 105 A HA 0.837 5.157 4.320 0.000 0.000 0.302 105 A C -1.119 176.340 177.584 -0.208 0.000 1.048 105 A CA -0.427 51.359 52.037 -0.419 0.000 0.708 105 A CB 1.608 20.076 19.000 -0.887 0.000 1.274 105 A HN 1.359 nan 8.150 nan 0.000 0.410 106 V N 1.170 120.969 119.914 -0.193 0.000 3.103 106 V HA 0.543 4.663 4.120 0.000 0.000 0.318 106 V C 0.331 176.391 176.094 -0.058 0.000 1.114 106 V CA -0.103 62.104 62.300 -0.157 0.000 1.020 106 V CB 1.998 33.679 31.823 -0.236 0.000 1.085 106 V HN 1.091 nan 8.190 nan 0.000 0.446 107 Q N 0.248 120.028 119.800 -0.033 0.000 2.620 107 Q HA 0.287 4.627 4.340 0.000 0.000 0.232 107 Q C -0.853 175.147 176.000 -0.001 0.000 0.836 107 Q CA 0.405 56.225 55.803 0.028 0.000 0.938 107 Q CB 0.734 29.549 28.738 0.129 0.000 1.242 107 Q HN 0.877 nan 8.270 nan 0.000 0.624 108 D N -0.621 119.766 120.400 -0.022 0.000 8.719 108 D HA -0.115 4.525 4.640 0.000 0.000 0.263 108 D C -0.141 176.158 176.300 -0.000 0.000 2.428 108 D CA 0.017 54.005 54.000 -0.021 0.000 2.301 108 D CB 0.012 40.802 40.800 -0.017 0.000 0.911 108 D HN 0.087 nan 8.370 nan 0.000 0.614 109 L N 2.875 124.098 121.223 -0.001 0.000 2.551 109 L HA 0.131 4.471 4.340 0.000 0.000 0.228 109 L C 2.459 179.332 176.870 0.005 0.000 1.153 109 L CA 2.253 57.096 54.840 0.005 0.000 0.851 109 L CB -0.967 41.094 42.059 0.003 0.000 0.959 109 L HN 0.602 nan 8.230 nan 0.000 0.451 110 G N -1.451 107.352 108.800 0.005 0.000 3.042 110 G HA2 0.044 4.004 3.960 0.000 0.000 0.212 110 G HA3 0.044 4.004 3.960 0.000 0.000 0.212 110 G C 0.666 175.571 174.900 0.007 0.000 1.166 110 G CA 0.701 45.805 45.100 0.006 0.000 0.767 110 G HN 0.402 nan 8.290 nan 0.000 0.546 111 T N -1.766 112.792 114.554 0.008 0.000 2.907 111 T HA 0.631 4.981 4.350 0.000 0.000 0.292 111 T C -0.251 174.455 174.700 0.010 0.000 1.043 111 T CA -0.470 61.635 62.100 0.009 0.000 1.003 111 T CB 2.142 71.015 68.868 0.009 0.000 1.084 111 T HN -0.083 nan 8.240 nan 0.000 0.483 112 S N 1.289 116.994 115.700 0.009 0.000 2.632 112 S HA 0.827 5.297 4.470 0.000 0.000 0.271 112 S C 0.877 175.483 174.600 0.011 0.000 1.260 112 S CA 0.136 58.341 58.200 0.010 0.000 1.010 112 S CB 0.626 63.830 63.200 0.007 0.000 0.965 112 S HN 1.787 nan 8.310 nan 0.000 0.534 113 G N 0.883 109.691 108.800 0.013 0.000 2.582 113 G HA2 -0.104 3.856 3.960 0.000 0.000 0.222 113 G HA3 -0.104 3.856 3.960 0.000 0.000 0.222 113 G C -0.003 174.909 174.900 0.021 0.000 1.311 113 G CA -0.224 44.885 45.100 0.014 0.000 0.915 113 G HN 0.731 nan 8.290 nan 0.000 0.528 114 S N 0.255 115.967 115.700 0.019 0.000 2.855 114 S HA 0.226 4.697 4.470 0.000 0.000 0.249 114 S C 0.936 175.545 174.600 0.016 0.000 1.033 114 S CA 0.360 58.577 58.200 0.027 0.000 1.038 114 S CB -0.074 63.137 63.200 0.018 0.000 0.960 114 S HN 0.807 nan 8.310 nan 0.000 0.548 115 R N 1.325 121.833 120.500 0.014 0.000 2.643 115 R HA 0.292 4.632 4.340 0.000 0.000 0.270 115 R C -0.849 175.450 176.300 -0.001 0.000 1.061 115 R CA 0.047 56.154 56.100 0.011 0.000 1.107 115 R CB 0.285 30.595 30.300 0.017 0.000 0.999 115 R HN 0.204 nan 8.270 nan 0.000 0.460 116 L N 2.239 123.454 121.223 -0.014 0.000 2.317 116 L HA 0.312 4.652 4.340 0.000 0.000 0.281 116 L C 0.214 177.058 176.870 -0.043 0.000 1.024 116 L CA -0.850 53.924 54.840 -0.111 0.000 0.810 116 L CB 2.138 43.997 42.059 -0.334 0.000 1.240 116 L HN 0.873 nan 8.230 nan 0.000 0.427 117 T N -0.423 114.077 114.554 -0.090 0.000 2.756 117 T HA 0.513 4.863 4.350 0.000 0.000 0.290 117 T C -0.458 174.190 174.700 -0.088 0.000 0.985 117 T CA -0.476 61.619 62.100 -0.007 0.000 0.955 117 T CB 0.197 69.067 68.868 0.002 0.000 0.930 117 T HN 0.090 nan 8.240 nan 0.000 0.451 118 F N 2.274 122.197 119.950 -0.044 0.000 2.384 118 F HA 0.580 5.107 4.527 0.000 0.000 0.338 118 F C 1.519 177.295 175.800 -0.039 0.000 1.103 118 F CA -0.116 57.852 58.000 -0.053 0.000 1.157 118 F CB 0.853 39.810 39.000 -0.072 0.000 1.167 118 F HN 0.905 nan 8.300 nan 0.000 0.529 119 G N 1.549 110.422 108.800 0.121 0.000 2.651 119 G HA2 0.074 4.034 3.960 0.000 0.000 0.260 119 G HA3 0.074 4.034 3.960 0.000 0.000 0.260 119 G C 0.723 175.692 174.900 0.115 0.000 1.216 119 G CA -0.390 44.758 45.100 0.079 0.000 0.913 119 G HN 0.659 nan 8.290 nan 0.000 0.535 120 E N 0.004 120.253 120.200 0.081 0.000 2.077 120 E HA 0.065 4.415 4.350 0.000 0.000 0.193 120 E C 1.337 177.991 176.600 0.089 0.000 0.989 120 E CA 1.511 57.955 56.400 0.072 0.000 0.800 120 E CB -0.133 29.601 29.700 0.056 0.000 0.746 120 E HN 0.947 nan 8.360 nan 0.000 0.452 121 G N -0.055 108.815 108.800 0.117 0.000 2.627 121 G HA2 -0.105 3.855 3.960 0.000 0.000 0.680 121 G HA3 -0.105 3.855 3.960 0.000 0.000 0.680 121 G C -0.682 174.316 174.900 0.165 0.000 1.341 121 G CA -0.454 44.740 45.100 0.157 0.000 0.835 121 G HN -0.020 nan 8.290 nan 0.000 0.643 122 T N 2.880 117.570 114.554 0.228 0.000 2.770 122 T HA 0.446 4.796 4.350 0.000 0.000 0.297 122 T C 0.134 174.963 174.700 0.215 0.000 0.997 122 T CA -0.410 61.811 62.100 0.202 0.000 0.949 122 T CB 1.582 70.577 68.868 0.212 0.000 0.941 122 T HN 0.565 nan 8.240 nan 0.000 0.457 123 Q N 3.474 123.365 119.800 0.152 0.000 2.344 123 Q HA 0.265 4.605 4.340 0.000 0.000 0.253 123 Q C -0.953 175.122 176.000 0.127 0.000 1.050 123 Q CA -0.561 55.328 55.803 0.142 0.000 0.912 123 Q CB 0.538 29.334 28.738 0.097 0.000 1.258 123 Q HN 0.607 nan 8.270 nan 0.000 0.443 124 L N 4.126 125.447 121.223 0.163 0.000 2.272 124 L HA 0.477 4.817 4.340 0.000 0.000 0.289 124 L C -0.935 175.992 176.870 0.094 0.000 1.032 124 L CA 0.200 55.105 54.840 0.107 0.000 0.810 124 L CB 1.731 43.840 42.059 0.084 0.000 1.205 124 L HN 0.357 nan 8.230 nan 0.000 0.422 125 T N 4.940 119.529 114.554 0.057 0.000 2.815 125 T HA 0.478 4.828 4.350 0.000 0.000 0.289 125 T C -0.614 174.101 174.700 0.026 0.000 1.000 125 T CA -0.436 61.692 62.100 0.046 0.000 0.958 125 T CB 1.259 70.153 68.868 0.042 0.000 0.944 125 T HN 0.370 nan 8.240 nan 0.000 0.442 126 V N 3.768 123.694 119.914 0.021 0.000 2.348 126 V HA 0.331 4.451 4.120 0.000 0.000 0.270 126 V C 0.577 176.671 176.094 -0.000 0.000 1.037 126 V CA -1.127 61.175 62.300 0.004 0.000 0.872 126 V CB 0.408 32.231 31.823 -0.000 0.000 1.002 126 V HN 0.732 nan 8.190 nan 0.000 0.464 127 N N 7.106 125.805 118.700 -0.002 0.000 2.468 127 N HA 0.243 4.983 4.740 0.000 0.000 0.265 127 N C -2.541 172.956 175.510 -0.021 0.000 1.199 127 N CA -1.394 51.652 53.050 -0.006 0.000 0.928 127 N CB 0.933 39.421 38.487 0.002 0.000 1.059 127 N HN 0.365 nan 8.380 nan 0.000 0.467 128 P HA 0.144 nan 4.420 nan 0.000 0.278 128 P C -0.811 176.454 177.300 -0.058 0.000 1.238 128 P CA -0.225 62.843 63.100 -0.054 0.000 0.794 128 P CB 0.536 32.188 31.700 -0.081 0.000 0.955 129 N N 1.782 120.448 118.700 -0.057 0.000 2.520 129 N HA 0.217 4.957 4.740 0.000 0.000 0.273 129 N C -0.396 175.062 175.510 -0.085 0.000 1.155 129 N CA -0.405 52.612 53.050 -0.056 0.000 0.967 129 N CB 0.445 38.906 38.487 -0.043 0.000 1.092 129 N HN 0.282 nan 8.380 nan 0.000 0.457 130 I N 2.965 123.485 120.570 -0.083 0.000 2.382 130 I HA 0.081 4.251 4.170 0.000 0.000 0.285 130 I C 0.907 176.978 176.117 -0.075 0.000 1.007 130 I CA -0.394 60.836 61.300 -0.116 0.000 1.142 130 I CB 1.694 39.614 38.000 -0.133 0.000 1.289 130 I HN 0.515 nan 8.210 nan 0.000 0.453 131 Q N 4.268 124.023 119.800 -0.076 0.000 2.046 131 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 131 Q C 0.106 176.101 176.000 -0.009 0.000 0.975 131 Q CA 1.453 57.236 55.803 -0.033 0.000 0.836 131 Q CB -0.030 28.695 28.738 -0.022 0.000 0.896 131 Q HN 0.600 nan 8.270 nan 0.000 0.428 132 N N 0.860 119.560 118.700 -0.001 0.000 2.690 132 N HA 0.249 4.989 4.740 0.000 0.000 0.255 132 N C -2.757 172.776 175.510 0.037 0.000 1.195 132 N CA -0.934 52.133 53.050 0.028 0.000 0.790 132 N CB 1.577 40.094 38.487 0.050 0.000 1.216 132 N HN -0.076 nan 8.380 nan 0.000 0.528 133 P HA 0.014 nan 4.420 nan 0.000 0.262 133 P C -0.614 176.725 177.300 0.066 0.000 1.182 133 P CA 0.337 63.459 63.100 0.037 0.000 0.761 133 P CB 0.604 32.334 31.700 0.050 0.000 0.795 134 D N 3.356 123.808 120.400 0.087 0.000 2.739 134 D HA 0.167 4.807 4.640 0.000 0.000 0.335 134 D C -2.412 173.970 176.300 0.136 0.000 1.216 134 D CA -2.269 51.790 54.000 0.099 0.000 0.808 134 D CB 0.122 40.980 40.800 0.096 0.000 1.121 134 D HN 0.112 nan 8.370 nan 0.000 0.499 135 P HA 0.205 nan 4.420 nan 0.000 0.260 135 P C -0.642 176.721 177.300 0.105 0.000 1.172 135 P CA 0.233 63.481 63.100 0.248 0.000 0.760 135 P CB 0.917 32.776 31.700 0.264 0.000 0.773 136 A N 3.183 126.033 122.820 0.050 0.000 2.593 136 A HA 0.698 5.019 4.320 0.000 0.000 0.290 136 A C -1.384 175.852 177.584 -0.581 0.000 1.126 136 A CA -0.577 51.237 52.037 -0.371 0.000 0.695 136 A CB 1.703 20.451 19.000 -0.419 0.000 1.290 136 A HN 0.262 nan 8.150 nan 0.000 0.414 137 V N 1.449 120.810 119.914 -0.921 0.000 2.498 137 V HA 0.404 4.525 4.120 0.000 0.000 0.283 137 V C -1.668 174.178 176.094 -0.413 0.000 1.015 137 V CA -0.254 61.706 62.300 -0.565 0.000 0.867 137 V CB 0.597 32.149 31.823 -0.452 0.000 1.025 137 V HN 0.729 nan 8.190 nan 0.000 0.441 138 Y N 2.175 122.532 120.300 0.095 0.000 2.453 138 Y HA 0.654 5.204 4.550 0.000 0.000 0.326 138 Y C 0.382 176.377 175.900 0.159 0.000 1.186 138 Y CA -0.665 57.503 58.100 0.113 0.000 1.200 138 Y CB 1.243 39.774 38.460 0.119 0.000 1.247 138 Y HN 0.553 nan 8.280 nan 0.000 0.482 139 Q N 1.668 121.647 119.800 0.298 0.000 2.342 139 Q HA 0.662 5.002 4.340 0.000 0.000 0.267 139 Q C -2.175 173.942 176.000 0.196 0.000 1.038 139 Q CA -0.918 55.028 55.803 0.238 0.000 0.832 139 Q CB 1.337 30.188 28.738 0.189 0.000 1.323 139 Q HN 0.698 nan 8.270 nan 0.000 0.448 140 L N 3.498 124.826 121.223 0.174 0.000 2.362 140 L HA 0.497 4.837 4.340 0.000 0.000 0.275 140 L C -0.459 176.467 176.870 0.093 0.000 0.998 140 L CA -0.635 54.278 54.840 0.123 0.000 0.820 140 L CB 1.727 43.854 42.059 0.114 0.000 1.270 140 L HN 0.626 nan 8.230 nan 0.000 0.415 141 R N 0.351 120.892 120.500 0.068 0.000 2.449 141 R HA 0.177 4.517 4.340 0.000 0.000 0.296 141 R C -0.334 175.986 176.300 0.034 0.000 1.047 141 R CA -0.540 55.591 56.100 0.051 0.000 1.018 141 R CB 0.408 30.732 30.300 0.040 0.000 0.962 141 R HN 0.530 nan 8.270 nan 0.000 0.428 142 D N 2.901 123.317 120.400 0.027 0.000 2.401 142 D HA -0.073 4.567 4.640 0.000 0.000 0.254 142 D C 0.997 177.299 176.300 0.003 0.000 1.192 142 D CA 0.216 54.219 54.000 0.005 0.000 0.885 142 D CB 1.256 42.055 40.800 -0.001 0.000 1.147 142 D HN 0.705 nan 8.370 nan 0.000 0.478 143 S N 3.806 119.502 115.700 -0.006 0.000 2.419 143 S HA -0.158 4.312 4.470 0.000 0.000 0.233 143 S C 1.084 175.681 174.600 -0.006 0.000 1.016 143 S CA 0.613 58.810 58.200 -0.005 0.000 0.974 143 S CB -0.035 63.160 63.200 -0.010 0.000 0.786 143 S HN 0.493 nan 8.310 nan 0.000 0.492 144 K N 1.079 121.473 120.400 -0.010 0.000 2.276 144 K HA 0.154 4.474 4.320 0.000 0.000 0.259 144 K C 1.437 178.036 176.600 -0.002 0.000 1.001 144 K CA 0.462 56.743 56.287 -0.009 0.000 0.927 144 K CB 0.660 33.151 32.500 -0.015 0.000 0.969 144 K HN 0.199 nan 8.250 nan 0.000 0.490 145 S N 1.484 117.184 115.700 -0.000 0.000 2.369 145 S HA -0.171 4.299 4.470 0.000 0.000 0.225 145 S C 0.545 175.149 174.600 0.008 0.000 1.043 145 S CA 1.832 60.035 58.200 0.005 0.000 1.074 145 S CB -0.374 62.829 63.200 0.004 0.000 0.962 145 S HN 0.754 nan 8.310 nan 0.000 0.433 146 S N 2.889 118.592 115.700 0.006 0.000 2.507 146 S HA 0.136 4.606 4.470 0.000 0.000 0.299 146 S C -0.571 174.036 174.600 0.012 0.000 1.214 146 S CA -0.459 57.747 58.200 0.009 0.000 1.137 146 S CB -0.105 63.098 63.200 0.005 0.000 1.009 146 S HN 0.508 nan 8.310 nan 0.000 0.512 147 D N 3.004 123.417 120.400 0.022 0.000 2.277 147 D HA 0.267 4.907 4.640 0.000 0.000 0.249 147 D C 0.354 176.679 176.300 0.042 0.000 1.134 147 D CA -0.847 53.172 54.000 0.031 0.000 0.863 147 D CB 0.895 41.719 40.800 0.040 0.000 1.143 147 D HN 0.486 nan 8.370 nan 0.000 0.458 148 K N 1.390 121.815 120.400 0.041 0.000 2.469 148 K HA 0.091 4.411 4.320 0.000 0.000 0.204 148 K C 1.002 177.662 176.600 0.100 0.000 1.047 148 K CA 0.325 56.647 56.287 0.058 0.000 1.072 148 K CB 0.174 32.685 32.500 0.018 0.000 0.863 148 K HN 0.669 nan 8.250 nan 0.000 0.530 149 S N 0.398 116.161 115.700 0.104 0.000 4.024 149 S HA -0.320 4.150 4.470 0.000 0.000 0.420 149 S C 0.637 175.346 174.600 0.182 0.000 1.771 149 S CA 1.235 59.526 58.200 0.152 0.000 4.062 149 S CB -1.368 61.955 63.200 0.204 0.000 0.800 149 S HN 0.338 nan 8.310 nan 0.000 0.459 150 V N 0.738 120.801 119.914 0.248 0.000 3.673 150 V HA -0.140 3.980 4.120 0.000 0.000 0.521 150 V C 0.331 176.639 176.094 0.357 0.000 0.682 150 V CA 0.486 62.977 62.300 0.318 0.000 2.075 150 V CB -1.206 30.716 31.823 0.165 0.000 2.486 150 V HN 1.460 nan 8.190 nan 0.000 0.514 151 c N 7.607 126.480 118.600 0.455 0.000 2.341 151 c HA 0.754 5.324 4.570 0.000 0.000 0.338 151 c C 0.169 174.640 174.090 0.634 0.000 1.257 151 c CA -0.291 56.322 56.329 0.472 0.000 1.883 151 c CB 0.914 43.675 42.510 0.418 0.000 2.334 151 c HN 0.962 nan 8.230 nan 0.000 0.524 152 L N 6.783 128.334 121.223 0.547 0.000 2.356 152 L HA 0.486 4.826 4.340 0.000 0.000 0.264 152 L C -0.587 176.468 176.870 0.309 0.000 1.029 152 L CA -0.138 54.993 54.840 0.486 0.000 0.897 152 L CB -0.012 42.277 42.059 0.384 0.000 1.256 152 L HN 0.603 nan 8.230 nan 0.000 0.444 153 F N 3.915 123.698 119.950 -0.277 0.000 2.543 153 F HA 0.479 5.006 4.527 0.000 0.000 0.375 153 F C 0.448 176.257 175.800 0.015 0.000 1.075 153 F CA 0.306 57.985 58.000 -0.535 0.000 1.225 153 F CB 0.499 38.726 39.000 -1.289 0.000 1.099 153 F HN 0.642 nan 8.300 nan 0.000 0.561 154 T N 3.282 118.107 114.554 0.451 0.000 2.792 154 T HA 0.341 4.691 4.350 0.000 0.000 0.303 154 T C -0.732 173.982 174.700 0.024 0.000 1.310 154 T CA -0.380 61.781 62.100 0.103 0.000 1.007 154 T CB 1.089 70.079 68.868 0.204 0.000 1.335 154 T HN 0.534 nan 8.240 nan 0.000 0.504 155 D N 0.306 120.586 120.400 -0.200 0.000 2.983 155 D HA -0.141 4.499 4.640 0.000 0.000 0.225 155 D C 0.180 176.400 176.300 -0.133 0.000 1.174 155 D CA 1.527 55.448 54.000 -0.133 0.000 0.831 155 D CB -2.141 38.719 40.800 0.099 0.000 1.104 155 D HN 0.567 nan 8.370 nan 0.000 0.421 156 F N 0.714 120.565 119.950 -0.166 0.000 2.390 156 F HA 0.435 4.962 4.527 0.000 0.000 0.307 156 F C 1.200 176.920 175.800 -0.135 0.000 1.227 156 F CA -1.062 56.839 58.000 -0.165 0.000 1.179 156 F CB 0.435 39.209 39.000 -0.377 0.000 1.280 156 F HN -0.167 nan 8.300 nan 0.000 0.548 157 D N -0.526 119.977 120.400 0.173 0.000 2.466 157 D HA 0.164 4.804 4.640 0.000 0.000 0.262 157 D C 0.887 177.245 176.300 0.097 0.000 1.177 157 D CA -0.309 53.730 54.000 0.065 0.000 1.035 157 D CB 0.872 41.706 40.800 0.057 0.000 1.105 157 D HN 0.543 nan 8.370 nan 0.000 0.551 158 S N -0.225 115.494 115.700 0.032 0.000 2.378 158 S HA -0.243 4.227 4.470 0.000 0.000 0.229 158 S C 1.691 176.329 174.600 0.064 0.000 1.052 158 S CA 1.392 59.613 58.200 0.034 0.000 1.084 158 S CB -0.338 62.868 63.200 0.010 0.000 0.950 158 S HN 0.501 nan 8.310 nan 0.000 0.440 159 Q N 1.111 120.945 119.800 0.057 0.000 2.167 159 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 159 Q C 0.901 176.921 176.000 0.033 0.000 0.970 159 Q CA 0.921 56.749 55.803 0.042 0.000 0.855 159 Q CB -1.034 27.725 28.738 0.034 0.000 0.911 159 Q HN 0.745 nan 8.270 nan 0.000 0.438 160 T N 0.347 114.922 114.554 0.035 0.000 2.727 160 T HA 0.439 4.789 4.350 0.000 0.000 0.295 160 T C -0.041 174.557 174.700 -0.169 0.000 0.915 160 T CA -0.636 61.417 62.100 -0.078 0.000 1.066 160 T CB 0.470 69.236 68.868 -0.169 0.000 0.891 160 T HN -0.099 nan 8.240 nan 0.000 0.516 161 N N 1.560 120.200 118.700 -0.100 0.000 2.430 161 N HA 0.515 5.255 4.740 0.000 0.000 0.298 161 N C -0.828 174.635 175.510 -0.079 0.000 1.130 161 N CA -0.727 52.277 53.050 -0.077 0.000 0.894 161 N CB 1.573 40.062 38.487 0.003 0.000 1.209 161 N HN 0.472 nan 8.380 nan 0.000 0.503 162 V N 1.573 121.465 119.914 -0.036 0.000 2.368 162 V HA 0.264 4.384 4.120 0.000 0.000 0.266 162 V C 0.077 176.225 176.094 0.091 0.000 1.045 162 V CA -0.476 61.857 62.300 0.056 0.000 0.899 162 V CB 0.635 32.541 31.823 0.138 0.000 1.006 162 V HN 0.634 nan 8.190 nan 0.000 0.470 163 S N 4.568 120.324 115.700 0.093 0.000 2.565 163 S HA 0.263 4.733 4.470 0.000 0.000 0.276 163 S C 0.178 174.818 174.600 0.067 0.000 1.326 163 S CA -0.596 57.645 58.200 0.067 0.000 1.045 163 S CB 0.780 64.010 63.200 0.050 0.000 0.918 163 S HN 0.692 nan 8.310 nan 0.000 0.505 164 Q N 1.650 121.473 119.800 0.038 0.000 2.443 164 Q HA 0.238 4.578 4.340 0.000 0.000 0.232 164 Q C 0.263 176.256 176.000 -0.013 0.000 1.026 164 Q CA -0.056 55.754 55.803 0.012 0.000 0.924 164 Q CB 0.781 29.520 28.738 0.002 0.000 1.256 164 Q HN 0.810 nan 8.270 nan 0.000 0.519 165 S N -0.098 115.573 115.700 -0.049 0.000 2.525 165 S HA 0.355 4.825 4.470 0.000 0.000 0.290 165 S C 0.359 174.914 174.600 -0.076 0.000 1.152 165 S CA -0.856 57.305 58.200 -0.065 0.000 1.072 165 S CB 1.453 64.598 63.200 -0.092 0.000 1.027 165 S HN 0.435 nan 8.310 nan 0.000 0.500 166 K N 0.530 120.893 120.400 -0.062 0.000 2.551 166 K HA 0.058 4.378 4.320 0.000 0.000 0.192 166 K C 0.017 176.567 176.600 -0.083 0.000 1.027 166 K CA 0.120 56.370 56.287 -0.063 0.000 1.059 166 K CB -0.016 32.457 32.500 -0.044 0.000 0.831 166 K HN 0.634 nan 8.250 nan 0.000 0.508 167 D N 0.155 120.492 120.400 -0.106 0.000 2.304 167 D HA 0.058 4.698 4.640 0.000 0.000 0.250 167 D C 0.421 176.605 176.300 -0.192 0.000 1.107 167 D CA 0.137 54.060 54.000 -0.128 0.000 0.885 167 D CB 1.523 42.252 40.800 -0.119 0.000 1.192 167 D HN -0.081 nan 8.370 nan 0.000 0.436 168 S N 2.311 117.905 115.700 -0.176 0.000 2.453 168 S HA -0.094 4.376 4.470 0.000 0.000 0.231 168 S C 0.686 175.082 174.600 -0.340 0.000 1.005 168 S CA 0.548 58.625 58.200 -0.206 0.000 0.949 168 S CB 0.216 63.339 63.200 -0.128 0.000 0.774 168 S HN 0.511 nan 8.310 nan 0.000 0.510 169 D N 0.259 120.446 120.400 -0.355 0.000 2.431 169 D HA 0.226 4.866 4.640 0.000 0.000 0.213 169 D C -0.758 175.164 176.300 -0.630 0.000 1.130 169 D CA 0.115 53.851 54.000 -0.440 0.000 0.834 169 D CB 0.826 41.498 40.800 -0.214 0.000 0.985 169 D HN 0.071 nan 8.370 nan 0.000 0.504 170 V N 1.733 121.268 119.914 -0.631 0.000 2.384 170 V HA 0.309 4.429 4.120 0.000 0.000 0.287 170 V C -0.829 174.813 176.094 -0.753 0.000 1.020 170 V CA -0.845 61.099 62.300 -0.595 0.000 0.850 170 V CB 0.732 32.416 31.823 -0.232 0.000 0.987 170 V HN 0.015 nan 8.190 nan 0.000 0.436 171 Y N 5.144 125.027 120.300 -0.695 0.000 2.341 171 Y HA 0.623 5.173 4.550 0.000 0.000 0.340 171 Y C 0.230 175.759 175.900 -0.618 0.000 0.997 171 Y CA -0.624 56.983 58.100 -0.821 0.000 1.149 171 Y CB 1.102 38.574 38.460 -1.646 0.000 1.171 171 Y HN 0.446 nan 8.280 nan 0.000 0.494 172 I N 3.939 124.396 120.570 -0.188 0.000 2.420 172 I HA 0.179 4.349 4.170 0.000 0.000 0.282 172 I C 0.470 176.649 176.117 0.104 0.000 1.019 172 I CA -0.718 60.570 61.300 -0.019 0.000 1.130 172 I CB 1.482 39.480 38.000 -0.003 0.000 1.262 172 I HN 0.699 nan 8.210 nan 0.000 0.454 173 T N 0.755 115.445 114.554 0.227 0.000 2.619 173 T HA -0.024 4.326 4.350 0.000 0.000 0.330 173 T C 0.836 175.664 174.700 0.213 0.000 1.037 173 T CA 0.246 62.492 62.100 0.244 0.000 1.005 173 T CB 1.040 70.091 68.868 0.305 0.000 1.084 173 T HN 0.581 nan 8.240 nan 0.000 0.521 174 D N -0.019 120.490 120.400 0.181 0.000 2.201 174 D HA 0.066 4.706 4.640 0.000 0.000 0.209 174 D C 0.347 176.746 176.300 0.164 0.000 0.961 174 D CA 1.350 55.438 54.000 0.148 0.000 0.861 174 D CB -0.074 40.794 40.800 0.113 0.000 0.997 174 D HN 0.948 nan 8.370 nan 0.000 0.486 175 K N -1.462 119.041 120.400 0.172 0.000 10.744 175 K HA -0.060 4.260 4.320 0.000 0.000 1.171 175 K C -1.327 175.327 176.600 0.090 0.000 2.267 175 K CA -0.030 56.354 56.287 0.162 0.000 0.783 175 K CB -1.523 31.104 32.500 0.212 0.000 1.312 175 K HN 0.281 nan 8.250 nan 0.000 0.444 176 C N -1.343 117.980 119.300 0.038 0.000 3.216 176 C HA 0.707 5.167 4.460 0.000 0.000 0.346 176 C C -0.848 174.104 174.990 -0.063 0.000 1.384 176 C CA -0.566 58.451 59.018 -0.001 0.000 1.208 176 C CB 0.824 28.577 27.740 0.021 0.000 1.483 176 C HN 0.830 nan 8.230 nan 0.000 0.453 177 V N 1.686 121.561 119.914 -0.066 0.000 2.328 177 V HA 0.484 4.604 4.120 0.000 0.000 0.278 177 V C -0.244 175.804 176.094 -0.076 0.000 1.021 177 V CA -0.233 62.003 62.300 -0.108 0.000 0.838 177 V CB 0.690 32.445 31.823 -0.112 0.000 0.999 177 V HN 0.703 nan 8.190 nan 0.000 0.447 178 L N 4.127 125.305 121.223 -0.075 0.000 2.477 178 L HA 0.289 4.630 4.340 0.000 0.000 0.272 178 L C 0.370 177.214 176.870 -0.043 0.000 1.157 178 L CA 0.736 55.558 54.840 -0.030 0.000 0.889 178 L CB -0.219 41.848 42.059 0.013 0.000 1.158 178 L HN 0.608 nan 8.230 nan 0.000 0.473 179 D N 4.334 124.723 120.400 -0.018 0.000 2.329 179 D HA 0.271 4.911 4.640 0.000 0.000 0.232 179 D C -0.389 175.932 176.300 0.034 0.000 1.088 179 D CA -0.276 53.715 54.000 -0.014 0.000 0.835 179 D CB 0.798 41.587 40.800 -0.019 0.000 1.078 179 D HN 0.331 nan 8.370 nan 0.000 0.495 180 M N 4.674 124.323 119.600 0.081 0.000 3.347 180 M HA 0.220 4.700 4.480 0.000 0.000 0.260 180 M C 1.238 177.583 176.300 0.074 0.000 1.362 180 M CA -0.305 55.059 55.300 0.107 0.000 1.497 180 M CB 0.431 33.154 32.600 0.204 0.000 1.080 180 M HN 0.255 nan 8.290 nan 0.000 0.592 181 R N -0.113 120.410 120.500 0.039 0.000 2.133 181 R HA -0.149 4.191 4.340 0.000 0.000 0.247 181 R C 2.005 178.322 176.300 0.029 0.000 1.151 181 R CA 1.637 57.752 56.100 0.026 0.000 0.971 181 R CB -0.506 29.803 30.300 0.014 0.000 0.866 181 R HN 0.470 nan 8.270 nan 0.000 0.447 182 S N 0.199 115.917 115.700 0.029 0.000 2.440 182 S HA -0.048 4.422 4.470 0.000 0.000 0.238 182 S C 1.402 176.017 174.600 0.024 0.000 1.010 182 S CA 1.187 59.400 58.200 0.021 0.000 0.972 182 S CB 0.097 63.304 63.200 0.013 0.000 0.774 182 S HN 0.317 nan 8.310 nan 0.000 0.501 183 M N 0.073 119.701 119.600 0.047 0.000 2.687 183 M HA 0.195 4.675 4.480 0.000 0.000 0.413 183 M C -0.015 176.343 176.300 0.096 0.000 1.216 183 M CA 0.034 55.365 55.300 0.053 0.000 0.871 183 M CB 0.832 33.451 32.600 0.032 0.000 1.481 183 M HN -0.025 nan 8.290 nan 0.000 0.521 184 D N 1.165 121.612 120.400 0.078 0.000 3.070 184 D HA -0.263 4.377 4.640 0.000 0.000 0.220 184 D C -0.595 175.768 176.300 0.105 0.000 1.176 184 D CA 1.038 55.079 54.000 0.069 0.000 0.924 184 D CB -0.911 39.920 40.800 0.051 0.000 1.124 184 D HN 0.485 nan 8.370 nan 0.000 0.411 185 F N 1.069 121.004 119.950 -0.025 0.000 2.361 185 F HA 0.454 4.981 4.527 0.000 0.000 0.364 185 F C 0.456 176.234 175.800 -0.037 0.000 1.120 185 F CA -0.698 57.283 58.000 -0.030 0.000 1.102 185 F CB 0.608 39.590 39.000 -0.030 0.000 1.183 185 F HN -0.253 nan 8.300 nan 0.000 0.476 186 K N 2.930 122.981 120.400 -0.581 0.000 2.109 186 K HA 0.707 5.027 4.320 0.000 0.000 0.243 186 K C -0.805 175.219 176.600 -0.959 0.000 1.006 186 K CA -0.676 55.280 56.287 -0.551 0.000 0.917 186 K CB 1.472 33.778 32.500 -0.323 0.000 1.081 186 K HN 0.695 nan 8.250 nan 0.000 0.468 187 S N 0.684 116.053 115.700 -0.552 0.000 2.570 187 S HA 0.304 4.774 4.470 0.000 0.000 0.286 187 S C -1.130 173.257 174.600 -0.355 0.000 1.143 187 S CA -1.196 56.721 58.200 -0.470 0.000 0.921 187 S CB 0.807 63.844 63.200 -0.273 0.000 1.108 187 S HN 0.501 nan 8.310 nan 0.000 0.456 188 N N 1.519 119.917 118.700 -0.503 0.000 2.364 188 N HA 0.824 5.564 4.740 0.000 0.000 0.264 188 N C -0.381 174.746 175.510 -0.639 0.000 1.263 188 N CA 0.035 52.688 53.050 -0.662 0.000 0.959 188 N CB 1.275 39.069 38.487 -1.154 0.000 1.204 188 N HN 1.136 nan 8.380 nan 0.000 0.550 189 S N -2.441 112.946 115.700 -0.523 0.000 2.714 189 S HA 0.682 5.152 4.470 0.000 0.000 0.284 189 S C -1.402 173.282 174.600 0.140 0.000 1.019 189 S CA -1.107 57.007 58.200 -0.144 0.000 0.856 189 S CB 0.450 63.639 63.200 -0.019 0.000 1.075 189 S HN 0.759 nan 8.310 nan 0.000 0.455 190 A N 0.706 123.699 122.820 0.289 0.000 2.530 190 A HA 0.997 5.317 4.320 0.000 0.000 0.288 190 A C -1.186 176.712 177.584 0.523 0.000 1.172 190 A CA -0.994 51.278 52.037 0.393 0.000 0.733 190 A CB 1.620 20.898 19.000 0.464 0.000 1.320 190 A HN 1.531 nan 8.150 nan 0.000 0.419 191 V N -0.732 119.530 119.914 0.581 0.000 2.925 191 V HA 0.859 4.979 4.120 0.000 0.000 0.311 191 V C -0.282 176.161 176.094 0.582 0.000 1.104 191 V CA 0.006 62.670 62.300 0.608 0.000 0.954 191 V CB 1.879 33.985 31.823 0.472 0.000 1.022 191 V HN 1.820 nan 8.190 nan 0.000 0.427 192 A N 3.371 126.512 122.820 0.536 0.000 2.456 192 A HA 0.839 5.159 4.320 0.000 0.000 0.288 192 A C -1.405 176.456 177.584 0.462 0.000 1.042 192 A CA -0.575 51.628 52.037 0.277 0.000 0.738 192 A CB 0.984 19.840 19.000 -0.241 0.000 1.266 192 A HN 1.335 nan 8.150 nan 0.000 0.407 193 W N 1.423 122.753 121.300 0.050 0.000 3.055 193 W HA 0.886 5.546 4.660 0.000 0.000 0.340 193 W C 0.212 176.500 176.519 -0.385 0.000 1.180 193 W CA -0.322 56.945 57.345 -0.129 0.000 1.077 193 W CB 1.039 30.481 29.460 -0.031 0.000 1.479 193 W HN 1.197 nan 8.180 nan 0.000 0.593 194 S N -0.850 114.621 115.700 -0.382 0.000 5.604 194 S HA 0.234 4.704 4.470 0.000 0.000 0.192 194 S C -1.841 172.648 174.600 -0.185 0.000 1.289 194 S CA -0.429 57.505 58.200 -0.443 0.000 1.049 194 S CB -0.409 62.199 63.200 -0.987 0.000 1.752 194 S HN 0.623 nan 8.310 nan 0.000 0.478 195 N N 1.552 120.116 118.700 -0.227 0.000 2.707 195 N HA 0.289 5.029 4.740 0.000 0.000 0.249 195 N C -0.373 175.152 175.510 0.025 0.000 1.299 195 N CA -0.193 52.830 53.050 -0.045 0.000 0.769 195 N CB 1.483 39.956 38.487 -0.022 0.000 1.236 195 N HN 0.641 nan 8.380 nan 0.000 0.524 196 K N 0.221 120.664 120.400 0.070 0.000 1.779 196 K HA -0.273 4.047 4.320 0.000 0.000 0.128 196 K C 0.252 176.931 176.600 0.133 0.000 1.288 196 K CA 1.325 57.675 56.287 0.105 0.000 0.398 196 K CB -1.091 31.450 32.500 0.067 0.000 0.609 196 K HN 0.368 nan 8.250 nan 0.000 0.874 197 S N 1.193 116.946 115.700 0.088 0.000 2.553 197 S HA -0.057 4.413 4.470 0.000 0.000 0.293 197 S C 0.383 175.039 174.600 0.093 0.000 1.296 197 S CA 1.880 60.125 58.200 0.075 0.000 1.046 197 S CB 0.088 63.315 63.200 0.046 0.000 0.810 197 S HN 0.713 nan 8.310 nan 0.000 0.505 198 D N 1.005 121.449 120.400 0.072 0.000 3.079 198 D HA -0.233 4.407 4.640 0.000 0.000 0.214 198 D C -0.598 175.780 176.300 0.130 0.000 1.145 198 D CA 1.516 55.555 54.000 0.065 0.000 0.958 198 D CB -1.390 39.441 40.800 0.053 0.000 1.117 198 D HN 0.432 nan 8.370 nan 0.000 0.416 199 F N -0.759 119.185 119.950 -0.010 0.000 2.902 199 F HA 0.627 5.154 4.527 0.000 0.000 0.368 199 F C 0.228 176.036 175.800 0.013 0.000 1.202 199 F CA 0.103 58.099 58.000 -0.007 0.000 1.109 199 F CB 1.080 40.080 39.000 -0.001 0.000 1.418 199 F HN -0.044 nan 8.300 nan 0.000 0.527 200 A N 2.411 125.117 122.820 -0.190 0.000 2.508 200 A HA 0.431 4.751 4.320 0.000 0.000 0.250 200 A C 1.187 178.697 177.584 -0.124 0.000 1.208 200 A CA 0.652 52.646 52.037 -0.072 0.000 0.960 200 A CB -0.404 18.566 19.000 -0.049 0.000 1.099 200 A HN 1.018 nan 8.150 nan 0.000 0.542 201 c N -2.905 115.484 118.600 -0.351 0.000 5.906 201 c HA -0.260 4.310 4.570 0.000 0.000 0.320 201 c C 2.384 176.427 174.090 -0.079 0.000 2.361 201 c CA 0.489 56.699 56.329 -0.199 0.000 2.127 201 c CB -1.703 40.842 42.510 0.059 0.000 3.172 201 c HN 1.167 nan 8.230 nan 0.000 0.315 202 A N -0.091 122.680 122.820 -0.082 0.000 2.277 202 A HA 0.045 4.365 4.320 0.000 0.000 0.208 202 A C 1.091 178.530 177.584 -0.240 0.000 1.202 202 A CA 2.192 54.160 52.037 -0.116 0.000 0.762 202 A CB -0.377 18.478 19.000 -0.242 0.000 0.770 202 A HN 0.780 nan 8.150 nan 0.000 0.487 203 N N -2.214 116.351 118.700 -0.224 0.000 2.217 203 N HA 0.246 4.986 4.740 0.000 0.000 0.239 203 N C 1.088 176.426 175.510 -0.286 0.000 1.330 203 N CA 0.663 53.570 53.050 -0.238 0.000 0.838 203 N CB 0.416 38.752 38.487 -0.251 0.000 1.287 203 N HN 0.271 nan 8.380 nan 0.000 0.498 204 A N 0.082 122.691 122.820 -0.352 0.000 1.855 204 A HA 0.050 4.370 4.320 0.000 0.000 0.215 204 A C 0.740 178.094 177.584 -0.384 0.000 1.191 204 A CA 1.004 52.739 52.037 -0.505 0.000 0.613 204 A CB -0.614 18.031 19.000 -0.591 0.000 0.829 204 A HN 0.168 nan 8.150 nan 0.000 0.442 205 F N 0.537 120.477 119.950 -0.016 0.000 2.913 205 F HA 0.198 4.725 4.527 0.000 0.000 0.306 205 F C 1.344 177.125 175.800 -0.032 0.000 1.205 205 F CA -0.016 57.990 58.000 0.010 0.000 1.359 205 F CB -0.738 38.264 39.000 0.003 0.000 1.260 205 F HN 0.284 nan 8.300 nan 0.000 0.545 206 N N 0.842 119.562 118.700 0.034 0.000 2.409 206 N HA -0.117 4.624 4.740 0.000 0.000 0.179 206 N C 1.373 176.886 175.510 0.005 0.000 1.032 206 N CA 0.941 53.988 53.050 -0.006 0.000 0.898 206 N CB -0.003 38.446 38.487 -0.063 0.000 0.971 206 N HN 0.291 nan 8.380 nan 0.000 0.441 207 N N -0.953 117.759 118.700 0.021 0.000 2.424 207 N HA 0.015 4.755 4.740 0.000 0.000 0.178 207 N C -0.327 175.206 175.510 0.038 0.000 1.060 207 N CA 0.135 53.196 53.050 0.018 0.000 0.901 207 N CB 0.219 38.712 38.487 0.010 0.000 0.979 207 N HN 0.027 nan 8.380 nan 0.000 0.451 208 S N 1.445 117.190 115.700 0.075 0.000 2.580 208 S HA 0.294 4.764 4.470 0.000 0.000 0.274 208 S C 0.605 175.239 174.600 0.058 0.000 1.329 208 S CA -0.524 57.727 58.200 0.084 0.000 1.036 208 S CB 1.351 64.645 63.200 0.156 0.000 0.919 208 S HN 0.108 nan 8.310 nan 0.000 0.515 209 I N 3.158 123.752 120.570 0.041 0.000 2.471 209 I HA 0.136 4.306 4.170 0.000 0.000 0.294 209 I C 0.201 176.345 176.117 0.046 0.000 1.123 209 I CA 0.261 61.581 61.300 0.032 0.000 1.336 209 I CB -0.224 37.790 38.000 0.022 0.000 1.430 209 I HN 0.523 nan 8.210 nan 0.000 0.533 210 I N 8.729 129.324 120.570 0.042 0.000 2.428 210 I HA 0.413 4.583 4.170 0.000 0.000 0.296 210 I C -2.088 174.064 176.117 0.059 0.000 0.985 210 I CA -2.128 59.197 61.300 0.041 0.000 1.260 210 I CB 1.698 39.664 38.000 -0.057 0.000 1.389 210 I HN 0.267 nan 8.210 nan 0.000 0.484 211 P HA 0.040 nan 4.420 nan 0.000 0.262 211 P C 0.228 177.572 177.300 0.073 0.000 1.182 211 P CA 0.070 63.227 63.100 0.095 0.000 0.761 211 P CB 0.440 32.226 31.700 0.143 0.000 0.795 212 E N 2.107 122.345 120.200 0.063 0.000 2.171 212 E HA -0.212 4.138 4.350 0.000 0.000 0.197 212 E C 0.601 177.245 176.600 0.073 0.000 0.997 212 E CA 1.358 57.794 56.400 0.060 0.000 0.810 212 E CB -0.177 29.551 29.700 0.047 0.000 0.738 212 E HN 0.654 nan 8.360 nan 0.000 0.467 213 D N 0.776 121.221 120.400 0.074 0.000 2.395 213 D HA -0.012 4.628 4.640 0.000 0.000 0.226 213 D C -0.128 176.222 176.300 0.084 0.000 1.146 213 D CA -0.011 54.038 54.000 0.080 0.000 0.830 213 D CB -0.209 40.634 40.800 0.072 0.000 0.958 213 D HN -0.208 nan 8.370 nan 0.000 0.501 214 T N 1.618 116.205 114.554 0.055 0.000 2.799 214 T HA 0.054 4.404 4.350 0.000 0.000 0.296 214 T C -0.110 174.510 174.700 -0.135 0.000 0.947 214 T CA -0.499 61.546 62.100 -0.091 0.000 1.141 214 T CB 0.185 68.869 68.868 -0.306 0.000 0.891 214 T HN 0.072 nan 8.240 nan 0.000 0.533 215 F N 4.675 124.464 119.950 -0.268 0.000 2.506 215 F HA 0.317 4.844 4.527 0.000 0.000 0.369 215 F C -0.618 174.950 175.800 -0.387 0.000 1.114 215 F CA -1.504 56.374 58.000 -0.204 0.000 1.121 215 F CB -0.424 38.510 39.000 -0.109 0.000 1.104 215 F HN 0.499 nan 8.300 nan 0.000 0.564 216 F N 8.011 127.608 119.950 -0.588 0.000 2.344 216 F HA 0.319 4.846 4.527 0.000 0.000 0.344 216 F C -1.629 173.761 175.800 -0.683 0.000 1.140 216 F CA -2.042 55.624 58.000 -0.557 0.000 1.256 216 F CB -0.242 38.574 39.000 -0.306 0.000 1.573 216 F HN 0.385 nan 8.300 nan 0.000 0.547 217 P HA -0.017 nan 4.420 nan 0.000 0.266 217 P C 0.070 177.280 177.300 -0.150 0.000 1.186 217 P CA 0.114 62.915 63.100 -0.498 0.000 0.767 217 P CB 0.821 32.393 31.700 -0.215 0.000 0.820 218 S N 0.000 115.660 115.700 -0.066 0.000 2.498 218 S HA 0.000 4.470 4.470 0.000 0.000 0.327 218 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 218 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517