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 2vnp_1_B DATA FIRST_RESID 4 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVMDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWMV MQATNREARK RLSAFTQLKL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.574 176.600 -0.043 0.000 1.382 4 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 4 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 5 H N 0.831 119.876 119.070 -0.041 0.000 2.824 5 H HA 0.809 5.374 4.556 0.016 0.000 0.345 5 H C -0.495 174.773 175.328 -0.100 0.000 1.252 5 H CA -0.538 55.471 56.048 -0.067 0.000 1.246 5 H CB 1.399 31.132 29.762 -0.047 0.000 1.908 5 H HN 0.353 nan 8.280 nan 0.000 0.601 6 V N -0.518 119.419 119.914 0.037 0.000 2.815 6 V HA 0.396 4.526 4.120 0.016 0.000 0.314 6 V C -0.292 175.892 176.094 0.150 0.000 1.064 6 V CA -1.142 61.152 62.300 -0.010 0.000 0.952 6 V CB 1.789 33.370 31.823 -0.405 0.000 1.020 6 V HN 0.546 nan 8.190 nan 0.000 0.439 7 I N 4.725 125.406 120.570 0.185 0.000 2.291 7 I HA 0.340 4.520 4.170 0.016 0.000 0.292 7 I C 0.280 176.462 176.117 0.109 0.000 1.064 7 I CA -0.383 60.999 61.300 0.138 0.000 1.269 7 I CB 0.440 38.528 38.000 0.146 0.000 1.418 7 I HN 0.588 nan 8.210 nan 0.000 0.485 8 L N 6.971 128.227 121.223 0.055 0.000 2.426 8 L HA 0.334 4.684 4.340 0.016 0.000 0.271 8 L C 0.046 176.934 176.870 0.029 0.000 1.169 8 L CA -0.149 54.716 54.840 0.041 0.000 0.836 8 L CB 0.453 42.512 42.059 -0.000 0.000 1.112 8 L HN 0.372 nan 8.230 nan 0.000 0.465 9 L N 2.237 123.471 121.223 0.018 0.000 2.341 9 L HA 0.468 4.817 4.340 0.016 0.000 0.267 9 L C -0.081 176.782 176.870 -0.013 0.000 1.009 9 L CA -1.067 53.774 54.840 0.001 0.000 0.819 9 L CB 1.808 43.861 42.059 -0.010 0.000 1.323 9 L HN 0.643 nan 8.230 nan 0.000 0.425 10 N N 1.104 119.796 118.700 -0.013 0.000 2.364 10 N HA 0.176 4.925 4.740 0.016 0.000 0.264 10 N C 0.724 176.219 175.510 -0.024 0.000 1.263 10 N CA 0.059 53.099 53.050 -0.017 0.000 0.959 10 N CB 0.756 39.236 38.487 -0.012 0.000 1.204 10 N HN 0.685 nan 8.380 nan 0.000 0.550 11 A N -0.738 122.068 122.820 -0.024 0.000 2.070 11 A HA -0.161 4.168 4.320 0.016 0.000 0.220 11 A C 1.552 179.120 177.584 -0.027 0.000 1.159 11 A CA 1.321 53.341 52.037 -0.029 0.000 0.656 11 A CB -0.615 18.372 19.000 -0.023 0.000 0.800 11 A HN 0.711 nan 8.150 nan 0.000 0.453 12 Q N -1.519 118.270 119.800 -0.019 0.000 2.320 12 Q HA 0.356 4.706 4.340 0.016 0.000 0.201 12 Q C 1.044 177.035 176.000 -0.015 0.000 0.910 12 Q CA 0.696 56.491 55.803 -0.014 0.000 0.946 12 Q CB 0.231 28.965 28.738 -0.007 0.000 1.062 12 Q HN 0.837 nan 8.270 nan 0.000 0.503 13 G N -0.506 108.281 108.800 -0.022 0.000 2.143 13 G HA2 -0.246 3.723 3.960 0.016 0.000 0.248 13 G HA3 -0.246 3.723 3.960 0.016 0.000 0.248 13 G C -0.097 174.801 174.900 -0.003 0.000 0.991 13 G CA 0.185 45.274 45.100 -0.019 0.000 0.689 13 G HN 0.223 nan 8.290 nan 0.000 0.522 14 V N 1.364 121.277 119.914 -0.002 0.000 2.461 14 V HA 0.403 4.532 4.120 0.016 0.000 0.275 14 V C -1.517 174.581 176.094 0.007 0.000 1.047 14 V CA -1.710 60.593 62.300 0.005 0.000 0.955 14 V CB 1.371 33.197 31.823 0.003 0.000 0.988 14 V HN 0.102 nan 8.190 nan 0.000 0.471 15 P HA 0.116 nan 4.420 nan 0.000 0.264 15 P C 0.705 178.009 177.300 0.007 0.000 1.193 15 P CA 0.302 63.412 63.100 0.017 0.000 0.763 15 P CB 0.523 32.238 31.700 0.026 0.000 0.810 16 T N -0.101 114.454 114.554 0.002 0.000 2.975 16 T HA 0.507 4.867 4.350 0.016 0.000 0.261 16 T C 0.615 175.306 174.700 -0.015 0.000 0.984 16 T CA 0.156 62.252 62.100 -0.007 0.000 0.911 16 T CB 0.154 69.017 68.868 -0.008 0.000 1.127 16 T HN 0.505 nan 8.240 nan 0.000 0.514 17 G N 0.863 109.652 108.800 -0.018 0.000 2.428 17 G HA2 0.534 4.503 3.960 0.016 0.000 0.304 17 G HA3 0.534 4.503 3.960 0.016 0.000 0.304 17 G C -1.379 173.494 174.900 -0.045 0.000 1.303 17 G CA -0.133 44.945 45.100 -0.036 0.000 0.825 17 G HN 0.636 nan 8.290 nan 0.000 0.484 18 T N -2.071 112.437 114.554 -0.076 0.000 2.906 18 T HA 0.818 5.178 4.350 0.016 0.000 0.295 18 T C -0.951 173.706 174.700 -0.072 0.000 1.075 18 T CA -0.795 61.246 62.100 -0.097 0.000 1.005 18 T CB 2.180 70.881 68.868 -0.278 0.000 1.136 18 T HN 1.153 nan 8.240 nan 0.000 0.498 19 L N 0.710 121.905 121.223 -0.047 0.000 2.513 19 L HA 0.448 4.797 4.340 0.016 0.000 0.261 19 L C -0.494 176.363 176.870 -0.021 0.000 0.945 19 L CA -0.786 54.025 54.840 -0.050 0.000 0.848 19 L CB 2.041 44.047 42.059 -0.088 0.000 1.334 19 L HN 0.862 nan 8.230 nan 0.000 0.407 20 E N 4.012 124.213 120.200 0.002 0.000 2.765 20 E HA -0.170 4.189 4.350 0.016 0.000 0.256 20 E C 0.444 177.040 176.600 -0.007 0.000 0.935 20 E CA 0.627 57.043 56.400 0.026 0.000 0.954 20 E CB 0.994 30.715 29.700 0.037 0.000 0.908 20 E HN 0.650 nan 8.360 nan 0.000 0.500 21 K N 4.447 124.841 120.400 -0.010 0.000 2.001 21 K HA -0.265 4.065 4.320 0.016 0.000 0.214 21 K C 1.903 178.561 176.600 0.096 0.000 1.050 21 K CA 1.700 57.963 56.287 -0.041 0.000 0.934 21 K CB -0.358 32.092 32.500 -0.083 0.000 0.718 21 K HN 0.604 nan 8.250 nan 0.000 0.443 22 Y N 0.564 120.867 120.300 0.005 0.000 2.114 22 Y HA -0.321 4.223 4.550 -0.010 0.000 0.282 22 Y C 2.054 177.980 175.900 0.044 0.000 1.165 22 Y CA 2.164 60.280 58.100 0.028 0.000 1.148 22 Y CB -0.382 38.078 38.460 0.000 0.000 0.972 22 Y HN 0.241 nan 8.280 nan 0.000 0.504 23 A N -0.192 122.724 122.820 0.160 0.000 1.968 23 A HA -0.007 4.322 4.320 0.016 0.000 0.217 23 A C 2.287 179.841 177.584 -0.050 0.000 1.169 23 A CA 1.298 53.379 52.037 0.075 0.000 0.638 23 A CB -1.287 17.755 19.000 0.070 0.000 0.812 23 A HN 0.558 nan 8.150 nan 0.000 0.446 24 A N -0.931 121.814 122.820 -0.125 0.000 2.125 24 A HA -0.035 4.294 4.320 0.016 0.000 0.219 24 A C 0.593 177.934 177.584 -0.405 0.000 1.156 24 A CA 0.906 52.755 52.037 -0.314 0.000 0.671 24 A CB -0.539 18.134 19.000 -0.544 0.000 0.794 24 A HN 0.619 nan 8.150 nan 0.000 0.459 25 H N -0.113 118.841 119.070 -0.193 0.000 2.673 25 H HA 0.470 5.038 4.556 0.020 0.000 0.293 25 H C 0.456 175.699 175.328 -0.141 0.000 1.065 25 H CA 0.413 56.377 56.048 -0.140 0.000 1.236 25 H CB 0.911 30.586 29.762 -0.146 0.000 1.389 25 H HN 0.379 nan 8.280 nan 0.000 0.481 26 T N -1.548 112.995 114.554 -0.018 0.000 2.645 26 T HA 0.562 4.921 4.350 0.016 0.000 0.273 26 T C 1.367 176.058 174.700 -0.015 0.000 0.960 26 T CA -0.427 61.654 62.100 -0.033 0.000 1.051 26 T CB 0.749 69.595 68.868 -0.037 0.000 1.366 26 T HN 0.300 nan 8.240 nan 0.000 0.536 27 A N -0.213 122.595 122.820 -0.020 0.000 2.248 27 A HA 0.160 4.490 4.320 0.016 0.000 0.210 27 A C 0.929 178.511 177.584 -0.004 0.000 1.174 27 A CA 0.841 52.870 52.037 -0.013 0.000 0.750 27 A CB -0.725 18.265 19.000 -0.016 0.000 0.780 27 A HN 0.742 nan 8.150 nan 0.000 0.478 28 D N -0.670 119.725 120.400 -0.008 0.000 2.599 28 D HA 0.075 4.724 4.640 0.016 0.000 0.249 28 D C -0.443 175.847 176.300 -0.016 0.000 1.313 28 D CA 0.081 54.074 54.000 -0.011 0.000 0.815 28 D CB 0.195 40.985 40.800 -0.016 0.000 1.077 28 D HN 0.102 nan 8.370 nan 0.000 0.492 29 T N 1.954 116.502 114.554 -0.009 0.000 2.831 29 T HA 0.040 4.399 4.350 0.016 0.000 0.291 29 T C 0.891 175.584 174.700 -0.012 0.000 0.981 29 T CA 0.220 62.307 62.100 -0.022 0.000 1.174 29 T CB 0.713 69.599 68.868 0.029 0.000 0.929 29 T HN -0.051 nan 8.240 nan 0.000 0.532 30 R N 1.942 122.431 120.500 -0.018 0.000 2.539 30 R HA 0.290 4.640 4.340 0.016 0.000 0.275 30 R C 0.235 176.562 176.300 0.045 0.000 1.077 30 R CA -1.014 55.083 56.100 -0.005 0.000 1.097 30 R CB 0.367 30.657 30.300 -0.017 0.000 1.018 30 R HN 0.471 nan 8.270 nan 0.000 0.483 31 L N 5.041 126.241 121.223 -0.038 0.000 2.678 31 L HA -0.146 4.204 4.340 0.016 0.000 0.285 31 L C -0.029 176.829 176.870 -0.021 0.000 1.233 31 L CA 1.379 56.154 54.840 -0.108 0.000 0.920 31 L CB -0.236 41.753 42.059 -0.117 0.000 1.176 31 L HN 0.662 nan 8.230 nan 0.000 0.495 32 H N 3.380 122.393 119.070 -0.096 0.000 2.990 32 H HA 0.414 4.979 4.556 0.016 0.000 0.343 32 H C -1.317 174.005 175.328 -0.010 0.000 1.270 32 H CA -1.425 54.595 56.048 -0.046 0.000 1.118 32 H CB 0.933 30.661 29.762 -0.057 0.000 1.861 32 H HN 0.518 nan 8.280 nan 0.000 0.544 33 L N 1.143 122.453 121.223 0.144 0.000 2.371 33 L HA 0.655 5.004 4.340 0.016 0.000 0.272 33 L C -0.241 176.760 176.870 0.217 0.000 1.124 33 L CA 0.385 55.300 54.840 0.126 0.000 0.816 33 L CB 0.230 42.376 42.059 0.145 0.000 1.129 33 L HN 0.992 nan 8.230 nan 0.000 0.448 34 A N 3.733 126.624 122.820 0.118 0.000 2.534 34 A HA 0.883 5.212 4.320 0.016 0.000 0.300 34 A C -1.442 176.233 177.584 0.151 0.000 1.223 34 A CA -0.056 51.994 52.037 0.022 0.000 0.666 34 A CB 0.978 19.852 19.000 -0.211 0.000 1.316 34 A HN 1.047 nan 8.150 nan 0.000 0.468 35 F N -1.999 117.955 119.950 0.007 0.000 2.741 35 F HA 0.837 5.375 4.527 0.019 0.000 0.311 35 F C -0.807 175.034 175.800 0.069 0.000 1.149 35 F CA -0.640 57.441 58.000 0.135 0.000 0.930 35 F CB 1.018 40.155 39.000 0.229 0.000 1.312 35 F HN 0.516 nan 8.300 nan 0.000 0.450 36 S N 0.728 116.655 115.700 0.379 0.000 2.570 36 S HA 0.865 5.345 4.470 0.016 0.000 0.286 36 S C -1.259 173.672 174.600 0.552 0.000 1.099 36 S CA -0.521 57.831 58.200 0.253 0.000 0.913 36 S CB 1.865 65.176 63.200 0.185 0.000 1.085 36 S HN 1.084 nan 8.310 nan 0.000 0.480 37 S N 0.493 116.413 115.700 0.367 0.000 2.540 37 S HA 0.729 5.209 4.470 0.016 0.000 0.275 37 S C -2.116 172.552 174.600 0.114 0.000 1.123 37 S CA -0.910 57.520 58.200 0.383 0.000 0.907 37 S CB 0.655 64.068 63.200 0.354 0.000 1.081 37 S HN 0.640 nan 8.310 nan 0.000 0.476 38 W N 2.207 123.535 121.300 0.047 0.000 2.361 38 W HA 0.663 5.336 4.660 0.021 0.000 0.314 38 W C -0.707 175.746 176.519 -0.110 0.000 1.041 38 W CA -0.773 56.529 57.345 -0.071 0.000 1.241 38 W CB 1.199 30.665 29.460 0.010 0.000 1.279 38 W HN 0.522 nan 8.180 nan 0.000 0.436 39 L N 3.900 125.053 121.223 -0.117 0.000 2.329 39 L HA 0.630 4.980 4.340 0.016 0.000 0.279 39 L C -0.909 175.828 176.870 -0.222 0.000 1.014 39 L CA -0.944 53.892 54.840 -0.007 0.000 0.814 39 L CB 1.128 43.206 42.059 0.032 0.000 1.257 39 L HN 0.184 nan 8.230 nan 0.000 0.424 40 F N 1.335 121.489 119.950 0.338 0.000 2.507 40 F HA 0.348 4.886 4.527 0.018 0.000 0.325 40 F C 0.430 176.420 175.800 0.316 0.000 1.116 40 F CA -1.043 57.191 58.000 0.390 0.000 0.930 40 F CB 1.509 40.725 39.000 0.359 0.000 1.146 40 F HN 0.509 nan 8.300 nan 0.000 0.447 41 N N 1.510 120.388 118.700 0.297 0.000 2.322 41 N HA 0.293 5.042 4.740 0.016 0.000 0.270 41 N C 0.887 176.420 175.510 0.037 0.000 1.286 41 N CA -0.019 53.008 53.050 -0.037 0.000 0.948 41 N CB 0.083 38.183 38.487 -0.645 0.000 1.164 41 N HN 0.617 nan 8.380 nan 0.000 0.551 42 A N -0.532 122.265 122.820 -0.038 0.000 2.019 42 A HA -0.131 4.199 4.320 0.016 0.000 0.219 42 A C 1.752 179.321 177.584 -0.025 0.000 1.164 42 A CA 1.268 53.296 52.037 -0.015 0.000 0.644 42 A CB -0.683 18.297 19.000 -0.034 0.000 0.805 42 A HN 0.723 nan 8.150 nan 0.000 0.449 43 K N -1.309 119.051 120.400 -0.067 0.000 2.525 43 K HA 0.193 4.523 4.320 0.016 0.000 0.192 43 K C 1.088 177.702 176.600 0.023 0.000 1.029 43 K CA 0.531 56.791 56.287 -0.045 0.000 1.029 43 K CB -0.184 32.258 32.500 -0.097 0.000 0.814 43 K HN 0.638 nan 8.250 nan 0.000 0.503 44 G N 1.254 110.107 108.800 0.089 0.000 2.168 44 G HA2 -0.331 3.638 3.960 0.016 0.000 0.263 44 G HA3 -0.331 3.638 3.960 0.016 0.000 0.263 44 G C -0.291 174.815 174.900 0.343 0.000 0.977 44 G CA 0.158 45.378 45.100 0.201 0.000 0.659 44 G HN 0.394 nan 8.290 nan 0.000 0.533 45 Q N -0.668 119.302 119.800 0.284 0.000 2.293 45 Q HA 0.613 4.962 4.340 0.016 0.000 0.251 45 Q C 0.312 176.604 176.000 0.485 0.000 0.930 45 Q CA -0.747 55.272 55.803 0.360 0.000 0.893 45 Q CB 1.702 30.625 28.738 0.307 0.000 1.215 45 Q HN 0.383 nan 8.270 nan 0.000 0.425 46 L N 2.891 124.301 121.223 0.312 0.000 2.360 46 L HA 0.183 4.532 4.340 0.016 0.000 0.276 46 L C -0.978 175.908 176.870 0.027 0.000 1.121 46 L CA -0.317 54.487 54.840 -0.061 0.000 0.845 46 L CB 0.484 42.501 42.059 -0.070 0.000 1.143 46 L HN 0.531 nan 8.230 nan 0.000 0.452 47 L N 6.776 127.847 121.223 -0.252 0.000 2.485 47 L HA 0.291 4.640 4.340 0.016 0.000 0.279 47 L C -0.589 176.077 176.870 -0.340 0.000 1.124 47 L CA 0.501 54.973 54.840 -0.614 0.000 0.888 47 L CB 0.373 41.901 42.059 -0.886 0.000 1.217 47 L HN 0.452 nan 8.230 nan 0.000 0.464 48 V N 4.102 123.909 119.914 -0.178 0.000 2.472 48 V HA 0.636 4.765 4.120 0.016 0.000 0.290 48 V C 0.435 176.621 176.094 0.153 0.000 1.037 48 V CA -0.333 61.959 62.300 -0.014 0.000 0.908 48 V CB 1.571 33.428 31.823 0.057 0.000 0.985 48 V HN 0.872 nan 8.190 nan 0.000 0.454 49 T N 2.160 116.779 114.554 0.108 0.000 2.924 49 T HA 0.672 5.031 4.350 0.016 0.000 0.291 49 T C -0.617 173.950 174.700 -0.222 0.000 1.045 49 T CA -0.947 61.151 62.100 -0.003 0.000 1.015 49 T CB 2.077 70.882 68.868 -0.105 0.000 1.103 49 T HN 0.617 nan 8.240 nan 0.000 0.496 50 R N 1.122 121.255 120.500 -0.613 0.000 2.310 50 R HA 0.421 4.770 4.340 0.016 0.000 0.324 50 R C -0.175 175.865 176.300 -0.435 0.000 0.955 50 R CA -0.748 54.801 56.100 -0.918 0.000 0.830 50 R CB 0.843 30.113 30.300 -1.716 0.000 1.154 50 R HN 0.664 nan 8.270 nan 0.000 0.458 51 R N 2.212 122.553 120.500 -0.264 0.000 2.570 51 R HA 0.096 4.445 4.340 0.016 0.000 0.277 51 R C 0.188 176.421 176.300 -0.112 0.000 1.039 51 R CA 0.165 56.199 56.100 -0.110 0.000 1.065 51 R CB 0.655 30.960 30.300 0.009 0.000 0.964 51 R HN 0.627 nan 8.270 nan 0.000 0.428 52 A N 3.238 126.016 122.820 -0.070 0.000 2.507 52 A HA -0.022 4.307 4.320 0.016 0.000 0.235 52 A C 1.348 178.914 177.584 -0.029 0.000 1.070 52 A CA -0.139 51.865 52.037 -0.054 0.000 0.768 52 A CB 0.146 19.127 19.000 -0.032 0.000 1.011 52 A HN 0.864 nan 8.150 nan 0.000 0.502 53 L N 1.837 123.042 121.223 -0.030 0.000 2.362 53 L HA -0.148 4.201 4.340 0.016 0.000 0.219 53 L C 2.638 179.510 176.870 0.004 0.000 1.134 53 L CA 1.448 56.279 54.840 -0.015 0.000 0.807 53 L CB -0.413 41.636 42.059 -0.018 0.000 0.927 53 L HN 0.964 nan 8.230 nan 0.000 0.447 54 S N -1.445 114.261 115.700 0.010 0.000 2.453 54 S HA -0.032 4.447 4.470 0.016 0.000 0.231 54 S C 1.015 175.645 174.600 0.050 0.000 1.005 54 S CA 0.161 58.379 58.200 0.030 0.000 0.949 54 S CB -0.168 63.049 63.200 0.028 0.000 0.774 54 S HN 0.177 nan 8.310 nan 0.000 0.510 55 K N 1.867 122.294 120.400 0.044 0.000 2.436 55 K HA 0.171 4.501 4.320 0.016 0.000 0.275 55 K C 0.960 177.588 176.600 0.047 0.000 0.999 55 K CA -0.277 56.043 56.287 0.056 0.000 0.980 55 K CB 0.456 32.994 32.500 0.064 0.000 0.919 55 K HN 0.054 nan 8.250 nan 0.000 0.484 56 K N 0.963 121.376 120.400 0.022 0.000 2.032 56 K HA -0.117 4.212 4.320 0.016 0.000 0.209 56 K C 0.550 177.125 176.600 -0.040 0.000 1.048 56 K CA 1.185 57.444 56.287 -0.047 0.000 0.927 56 K CB 0.023 32.391 32.500 -0.220 0.000 0.712 56 K HN 0.713 nan 8.250 nan 0.000 0.441 57 A N -0.428 122.411 122.820 0.031 0.000 2.350 57 A HA 0.408 4.738 4.320 0.016 0.000 0.324 57 A C -0.674 177.122 177.584 0.352 0.000 1.118 57 A CA -0.537 51.572 52.037 0.120 0.000 0.783 57 A CB 0.355 19.538 19.000 0.306 0.000 1.236 57 A HN 0.404 nan 8.150 nan 0.000 0.457 58 W N 0.423 121.796 121.300 0.122 0.000 6.719 58 W HA -0.123 4.548 4.660 0.019 0.000 0.406 58 W C -2.191 174.358 176.519 0.049 0.000 1.551 58 W CA 0.385 57.797 57.345 0.112 0.000 1.103 58 W CB -2.123 27.468 29.460 0.217 0.000 2.735 58 W HN 0.505 nan 8.180 nan 0.000 1.586 59 P HA 0.185 nan 4.420 nan 0.000 0.268 59 P C 1.027 178.342 177.300 0.025 0.000 1.205 59 P CA 1.821 64.955 63.100 0.056 0.000 0.771 59 P CB 0.595 32.305 31.700 0.017 0.000 0.858 60 G N 1.042 109.823 108.800 -0.031 0.000 2.179 60 G HA2 -0.194 3.776 3.960 0.016 0.000 0.257 60 G HA3 -0.194 3.776 3.960 0.016 0.000 0.257 60 G C -0.089 174.741 174.900 -0.116 0.000 1.010 60 G CA -0.017 45.028 45.100 -0.092 0.000 0.736 60 G HN 0.540 nan 8.290 nan 0.000 0.513 61 V N -0.189 119.679 119.914 -0.077 0.000 2.483 61 V HA 0.615 4.744 4.120 0.016 0.000 0.295 61 V C 0.354 176.358 176.094 -0.149 0.000 1.035 61 V CA -1.024 61.258 62.300 -0.030 0.000 0.896 61 V CB 1.260 33.181 31.823 0.163 0.000 0.986 61 V HN 0.313 nan 8.190 nan 0.000 0.447 62 W N 3.081 124.353 121.300 -0.046 0.000 2.253 62 W HA 0.529 5.207 4.660 0.030 0.000 0.322 62 W C 0.716 177.215 176.519 -0.033 0.000 1.342 62 W CA 0.561 57.891 57.345 -0.025 0.000 1.218 62 W CB 0.982 30.434 29.460 -0.013 0.000 1.205 62 W HN 0.578 nan 8.180 nan 0.000 0.551 63 T N 2.249 116.889 114.554 0.143 0.000 2.787 63 T HA 0.280 4.639 4.350 0.016 0.000 0.297 63 T C -0.057 174.525 174.700 -0.197 0.000 1.221 63 T CA -0.914 61.131 62.100 -0.091 0.000 1.006 63 T CB 0.550 69.362 68.868 -0.093 0.000 1.328 63 T HN 0.471 nan 8.240 nan 0.000 0.509 64 N N 0.609 119.028 118.700 -0.467 0.000 2.240 64 N HA 0.174 4.924 4.740 0.016 0.000 0.250 64 N C 1.247 176.473 175.510 -0.472 0.000 1.316 64 N CA 0.173 52.737 53.050 -0.810 0.000 0.894 64 N CB 0.047 37.495 38.487 -1.732 0.000 1.101 64 N HN 0.352 nan 8.380 nan 0.000 0.491 65 S N -1.457 113.947 115.700 -0.494 0.000 2.338 65 S HA -0.034 4.446 4.470 0.016 0.000 0.218 65 S C 0.700 175.196 174.600 -0.173 0.000 1.032 65 S CA 0.901 58.927 58.200 -0.291 0.000 0.999 65 S CB -0.283 62.766 63.200 -0.252 0.000 0.905 65 S HN 0.563 nan 8.310 nan 0.000 0.439 66 V N 0.270 120.122 119.914 -0.105 0.000 2.851 66 V HA 0.661 4.791 4.120 0.016 0.000 0.307 66 V C -1.843 174.252 176.094 0.001 0.000 1.129 66 V CA -0.903 61.392 62.300 -0.008 0.000 0.932 66 V CB 1.430 33.297 31.823 0.074 0.000 1.024 66 V HN 0.412 nan 8.190 nan 0.000 0.426 67 C N 4.564 123.760 119.300 -0.174 0.000 2.797 67 C HA 1.077 5.546 4.460 0.016 0.000 0.306 67 C C 0.629 175.160 174.990 -0.765 0.000 1.207 67 C CA 0.204 58.886 59.018 -0.560 0.000 1.507 67 C CB 0.862 28.339 27.740 -0.439 0.000 2.028 67 C HN 1.568 nan 8.230 nan 0.000 0.475 68 G N 0.465 108.371 108.800 -1.490 0.000 2.494 68 G HA2 0.605 4.575 3.960 0.016 0.000 0.308 68 G HA3 0.605 4.575 3.960 0.016 0.000 0.308 68 G C -2.205 172.195 174.900 -0.834 0.000 1.263 68 G CA -0.458 44.088 45.100 -0.922 0.000 0.840 68 G HN 0.730 nan 8.290 nan 0.000 0.479 69 H N 0.655 119.689 119.070 -0.060 0.000 2.906 69 H HA 0.487 5.050 4.556 0.013 0.000 0.324 69 H C -2.498 172.918 175.328 0.147 0.000 0.973 69 H CA -1.156 54.926 56.048 0.057 0.000 1.321 69 H CB 2.261 32.040 29.762 0.029 0.000 1.535 69 H HN 0.237 nan 8.280 nan 0.000 0.518 70 P HA -0.021 nan 4.420 nan 0.000 0.269 70 P C -0.298 177.062 177.300 0.100 0.000 1.209 70 P CA -0.278 62.938 63.100 0.194 0.000 0.776 70 P CB 0.855 32.663 31.700 0.180 0.000 0.876 71 Q N 1.071 120.880 119.800 0.015 0.000 2.199 71 Q HA 0.314 4.663 4.340 0.016 0.000 0.232 71 Q C -0.122 176.008 176.000 0.217 0.000 0.969 71 Q CA -1.131 54.647 55.803 -0.040 0.000 0.925 71 Q CB 0.413 29.034 28.738 -0.195 0.000 1.198 71 Q HN 0.362 nan 8.270 nan 0.000 0.494 72 L N 0.603 122.155 121.223 0.547 0.000 2.559 72 L HA 0.200 4.549 4.340 0.016 0.000 0.274 72 L C 0.970 177.919 176.870 0.132 0.000 1.205 72 L CA 1.941 56.941 54.840 0.267 0.000 0.907 72 L CB -0.307 41.818 42.059 0.109 0.000 1.153 72 L HN 0.890 nan 8.230 nan 0.000 0.490 73 G N 2.663 111.514 108.800 0.084 0.000 2.162 73 G HA2 -0.304 3.666 3.960 0.016 0.000 0.260 73 G HA3 -0.304 3.666 3.960 0.016 0.000 0.260 73 G C 0.173 175.098 174.900 0.042 0.000 0.976 73 G CA 0.385 45.516 45.100 0.052 0.000 0.655 73 G HN 0.856 nan 8.290 nan 0.000 0.533 74 E N 1.108 121.336 120.200 0.047 0.000 2.145 74 E HA 0.561 4.921 4.350 0.016 0.000 0.270 74 E C 0.936 177.541 176.600 0.009 0.000 0.906 74 E CA -0.002 56.408 56.400 0.017 0.000 0.761 74 E CB 0.899 30.605 29.700 0.010 0.000 1.116 74 E HN 0.466 nan 8.360 nan 0.000 0.408 75 S N 3.097 118.788 115.700 -0.015 0.000 2.572 75 S HA 0.000 4.480 4.470 0.016 0.000 0.267 75 S C 0.797 175.352 174.600 -0.076 0.000 1.361 75 S CA 0.169 58.354 58.200 -0.025 0.000 1.009 75 S CB 0.665 63.842 63.200 -0.038 0.000 0.888 75 S HN 0.717 nan 8.310 nan 0.000 0.553 76 N N 0.980 119.639 118.700 -0.069 0.000 2.188 76 N HA -0.107 4.642 4.740 0.016 0.000 0.184 76 N C 1.463 176.647 175.510 -0.544 0.000 1.018 76 N CA 1.392 54.349 53.050 -0.155 0.000 0.858 76 N CB -0.171 38.375 38.487 0.097 0.000 0.989 76 N HN 0.688 nan 8.380 nan 0.000 0.426 77 E N 0.688 120.585 120.200 -0.506 0.000 2.107 77 E HA -0.098 4.261 4.350 0.016 0.000 0.191 77 E C 1.118 177.469 176.600 -0.414 0.000 0.982 77 E CA 0.773 56.814 56.400 -0.599 0.000 0.809 77 E CB 0.021 29.500 29.700 -0.369 0.000 0.756 77 E HN 0.263 nan 8.360 nan 0.000 0.459 78 D N 0.192 120.427 120.400 -0.275 0.000 2.144 78 D HA -0.074 4.576 4.640 0.016 0.000 0.200 78 D C 1.811 177.974 176.300 -0.228 0.000 0.978 78 D CA 1.319 55.200 54.000 -0.198 0.000 0.833 78 D CB -0.261 40.469 40.800 -0.116 0.000 0.961 78 D HN 0.196 nan 8.370 nan 0.000 0.470 79 A N 0.527 123.172 122.820 -0.291 0.000 1.902 79 A HA -0.143 4.187 4.320 0.016 0.000 0.217 79 A C 2.504 179.750 177.584 -0.563 0.000 1.181 79 A CA 1.314 53.182 52.037 -0.282 0.000 0.623 79 A CB -0.793 18.108 19.000 -0.165 0.000 0.818 79 A HN 0.131 nan 8.150 nan 0.000 0.443 80 V N 0.364 119.673 119.914 -1.008 0.000 2.231 80 V HA -0.340 3.789 4.120 0.016 0.000 0.248 80 V C 2.434 178.342 176.094 -0.309 0.000 1.054 80 V CA 2.328 64.092 62.300 -0.894 0.000 1.015 80 V CB -0.864 30.481 31.823 -0.797 0.000 0.638 80 V HN 0.589 nan 8.190 nan 0.000 0.444 81 I N -0.326 120.093 120.570 -0.252 0.000 2.151 81 I HA -0.327 3.853 4.170 0.016 0.000 0.243 81 I C 2.772 178.856 176.117 -0.055 0.000 1.080 81 I CA 2.232 63.462 61.300 -0.116 0.000 1.339 81 I CB -0.466 37.469 38.000 -0.108 0.000 1.039 81 I HN 0.262 nan 8.210 nan 0.000 0.409 82 R N 0.802 121.264 120.500 -0.064 0.000 2.080 82 R HA -0.172 4.178 4.340 0.016 0.000 0.236 82 R C 2.412 178.759 176.300 0.078 0.000 1.137 82 R CA 1.447 57.548 56.100 0.001 0.000 0.943 82 R CB -0.071 30.216 30.300 -0.020 0.000 0.846 82 R HN 0.164 nan 8.270 nan 0.000 0.431 83 R N 0.146 120.712 120.500 0.110 0.000 2.189 83 R HA -0.032 4.317 4.340 0.016 0.000 0.218 83 R C 2.281 178.684 176.300 0.172 0.000 1.074 83 R CA 0.857 57.085 56.100 0.214 0.000 0.991 83 R CB -1.006 29.487 30.300 0.321 0.000 0.883 83 R HN 0.380 nan 8.270 nan 0.000 0.457 84 C N 0.408 119.769 119.300 0.102 0.000 2.436 84 C HA -0.083 4.386 4.460 0.016 0.000 0.277 84 C C 2.704 177.724 174.990 0.050 0.000 1.241 84 C CA 0.718 59.772 59.018 0.060 0.000 1.721 84 C CB -0.743 27.019 27.740 0.036 0.000 2.043 84 C HN 0.476 nan 8.230 nan 0.000 0.472 85 R N -0.757 119.778 120.500 0.059 0.000 2.091 85 R HA -0.182 4.167 4.340 0.016 0.000 0.238 85 R C 2.183 178.525 176.300 0.069 0.000 1.136 85 R CA 2.048 58.180 56.100 0.054 0.000 0.959 85 R CB -0.563 29.772 30.300 0.058 0.000 0.856 85 R HN 0.729 nan 8.270 nan 0.000 0.437 86 Y N 1.629 121.930 120.300 0.002 0.000 2.206 86 Y HA -0.101 4.455 4.550 0.010 0.000 0.292 86 Y C 1.863 177.760 175.900 -0.006 0.000 1.123 86 Y CA 1.463 59.564 58.100 0.002 0.000 1.142 86 Y CB 0.154 38.621 38.460 0.011 0.000 1.006 86 Y HN 0.013 nan 8.280 nan 0.000 0.518 87 E N -0.269 119.923 120.200 -0.014 0.000 2.112 87 E HA -0.064 4.295 4.350 0.016 0.000 0.190 87 E C 1.608 178.123 176.600 -0.142 0.000 0.979 87 E CA 1.314 57.651 56.400 -0.105 0.000 0.814 87 E CB 0.088 29.804 29.700 0.026 0.000 0.762 87 E HN 0.468 nan 8.360 nan 0.000 0.460 88 L N -0.926 120.238 121.223 -0.098 0.000 2.920 88 L HA 0.274 4.624 4.340 0.016 0.000 0.257 88 L C 1.016 177.831 176.870 -0.091 0.000 1.150 88 L CA 0.086 54.855 54.840 -0.119 0.000 0.959 88 L CB 0.825 42.818 42.059 -0.110 0.000 1.321 88 L HN 0.214 nan 8.230 nan 0.000 0.555 89 G N 1.682 110.441 108.800 -0.068 0.000 2.258 89 G HA2 -0.265 3.704 3.960 0.016 0.000 0.274 89 G HA3 -0.265 3.704 3.960 0.016 0.000 0.274 89 G C -0.106 174.788 174.900 -0.010 0.000 1.021 89 G CA 0.693 45.770 45.100 -0.040 0.000 0.798 89 G HN 0.189 nan 8.290 nan 0.000 0.507 90 V N -0.269 119.647 119.914 0.003 0.000 2.715 90 V HA 0.662 4.791 4.120 0.016 0.000 0.310 90 V C -0.040 176.075 176.094 0.036 0.000 1.054 90 V CA -1.102 61.215 62.300 0.028 0.000 0.928 90 V CB 1.835 33.686 31.823 0.047 0.000 1.007 90 V HN 0.310 nan 8.190 nan 0.000 0.437 91 E N 4.890 125.116 120.200 0.043 0.000 2.319 91 E HA 0.534 4.893 4.350 0.016 0.000 0.268 91 E C -0.482 176.156 176.600 0.064 0.000 1.050 91 E CA -0.143 56.283 56.400 0.044 0.000 0.878 91 E CB 2.119 31.841 29.700 0.036 0.000 1.066 91 E HN 0.711 nan 8.360 nan 0.000 0.406 92 I N -3.001 117.606 120.570 0.062 0.000 3.191 92 I HA 0.500 4.680 4.170 0.016 0.000 0.313 92 I C 0.152 176.320 176.117 0.084 0.000 1.193 92 I CA -1.025 60.328 61.300 0.088 0.000 0.968 92 I CB 2.082 40.133 38.000 0.086 0.000 1.262 92 I HN 0.387 nan 8.210 nan 0.000 0.456 93 T N -0.516 114.109 114.554 0.120 0.000 2.788 93 T HA 0.544 4.903 4.350 0.016 0.000 0.280 93 T C -2.607 172.158 174.700 0.109 0.000 0.984 93 T CA -1.603 60.567 62.100 0.117 0.000 0.972 93 T CB 0.346 69.310 68.868 0.160 0.000 1.039 93 T HN 0.508 nan 8.240 nan 0.000 0.530 94 P HA 0.282 nan 4.420 nan 0.000 0.266 94 P C -2.454 174.918 177.300 0.120 0.000 1.215 94 P CA -1.024 62.122 63.100 0.076 0.000 0.763 94 P CB -0.638 31.104 31.700 0.071 0.000 0.806 95 P HA 0.003 nan 4.420 nan 0.000 0.263 95 P C -0.090 177.364 177.300 0.256 0.000 1.195 95 P CA 0.381 63.559 63.100 0.131 0.000 0.762 95 P CB 0.336 31.979 31.700 -0.095 0.000 0.799 96 E N 2.517 122.899 120.200 0.304 0.000 2.283 96 E HA 0.197 4.556 4.350 0.016 0.000 0.278 96 E C -0.440 176.334 176.600 0.289 0.000 1.027 96 E CA -0.578 55.998 56.400 0.293 0.000 0.843 96 E CB 0.615 30.523 29.700 0.347 0.000 1.062 96 E HN 0.230 nan 8.360 nan 0.000 0.401 97 S N 4.350 120.174 115.700 0.207 0.000 2.448 97 S HA 0.144 4.624 4.470 0.016 0.000 0.279 97 S C 0.840 175.405 174.600 -0.058 0.000 1.195 97 S CA -0.463 57.716 58.200 -0.035 0.000 1.051 97 S CB -0.037 63.174 63.200 0.018 0.000 0.948 97 S HN 0.569 nan 8.310 nan 0.000 0.493 98 I N 2.591 123.079 120.570 -0.137 0.000 4.181 98 I HA 0.484 4.664 4.170 0.016 0.000 0.331 98 I C -0.355 175.744 176.117 -0.029 0.000 1.312 98 I CA -0.256 60.995 61.300 -0.081 0.000 1.146 98 I CB 0.503 38.432 38.000 -0.117 0.000 1.074 98 I HN 0.588 nan 8.210 nan 0.000 0.402 99 Y N 3.571 123.756 120.300 -0.192 0.000 2.713 99 Y HA 0.393 4.953 4.550 0.016 0.000 0.276 99 Y C -2.578 173.276 175.900 -0.076 0.000 1.047 99 Y CA -2.910 55.121 58.100 -0.115 0.000 1.215 99 Y CB 0.362 38.744 38.460 -0.130 0.000 1.134 99 Y HN -0.023 nan 8.280 nan 0.000 0.577 100 P HA -0.047 nan 4.420 nan 0.000 0.226 100 P C 0.521 177.845 177.300 0.040 0.000 1.153 100 P CA 1.389 64.493 63.100 0.006 0.000 0.777 100 P CB 0.393 32.105 31.700 0.021 0.000 0.794 101 D N -1.722 118.739 120.400 0.103 0.000 2.402 101 D HA -0.003 4.646 4.640 0.016 0.000 0.216 101 D C 0.370 176.649 176.300 -0.034 0.000 1.128 101 D CA -0.816 53.223 54.000 0.065 0.000 0.833 101 D CB -0.850 40.028 40.800 0.131 0.000 0.971 101 D HN 0.041 nan 8.370 nan 0.000 0.503 102 F N 2.798 122.458 119.950 -0.482 0.000 2.553 102 F HA 0.329 4.864 4.527 0.014 0.000 0.356 102 F C 0.354 176.027 175.800 -0.211 0.000 1.142 102 F CA -0.268 57.318 58.000 -0.689 0.000 1.322 102 F CB 0.541 38.872 39.000 -1.114 0.000 1.126 102 F HN -0.060 nan 8.300 nan 0.000 0.599 103 R N 5.825 125.783 120.500 -0.904 0.000 2.647 103 R HA 0.382 4.732 4.340 0.016 0.000 0.260 103 R C -2.200 173.744 176.300 -0.593 0.000 1.154 103 R CA -0.650 55.082 56.100 -0.613 0.000 1.029 103 R CB 0.860 30.985 30.300 -0.292 0.000 1.262 103 R HN 0.823 nan 8.270 nan 0.000 0.437 104 Y N 0.193 120.110 120.300 -0.638 0.000 2.705 104 Y HA 0.678 5.236 4.550 0.013 0.000 0.332 104 Y C -1.684 174.112 175.900 -0.173 0.000 1.221 104 Y CA -1.294 56.593 58.100 -0.355 0.000 1.059 104 Y CB 1.642 39.919 38.460 -0.304 0.000 1.298 104 Y HN 0.632 nan 8.280 nan 0.000 0.459 105 R N 1.729 122.138 120.500 -0.152 0.000 2.621 105 R HA 0.898 5.247 4.340 0.016 0.000 0.284 105 R C -1.943 174.487 176.300 0.218 0.000 0.998 105 R CA -0.733 55.289 56.100 -0.130 0.000 0.895 105 R CB 2.114 32.378 30.300 -0.061 0.000 1.195 105 R HN 1.209 nan 8.270 nan 0.000 0.450 106 A N 1.864 124.884 122.820 0.333 0.000 2.604 106 A HA 0.577 4.906 4.320 0.016 0.000 0.295 106 A C -1.382 176.599 177.584 0.662 0.000 1.067 106 A CA -0.654 51.715 52.037 0.554 0.000 0.683 106 A CB 2.161 21.600 19.000 0.731 0.000 1.281 106 A HN 0.559 nan 8.150 nan 0.000 0.407 107 T N 2.025 116.894 114.554 0.525 0.000 2.829 107 T HA 0.549 4.909 4.350 0.016 0.000 0.280 107 T C -0.352 174.350 174.700 0.003 0.000 0.999 107 T CA -0.360 61.871 62.100 0.218 0.000 0.983 107 T CB 1.289 70.219 68.868 0.103 0.000 0.968 107 T HN 0.855 nan 8.240 nan 0.000 0.446 108 D N 2.507 122.460 120.400 -0.746 0.000 2.433 108 D HA 0.217 4.866 4.640 0.016 0.000 0.255 108 D C -1.683 174.341 176.300 -0.460 0.000 1.226 108 D CA -1.991 51.296 54.000 -1.188 0.000 1.015 108 D CB -0.010 39.520 40.800 -2.116 0.000 1.091 108 D HN 0.107 nan 8.370 nan 0.000 0.527 109 P HA -0.099 nan 4.420 nan 0.000 0.218 109 P C 0.911 178.124 177.300 -0.145 0.000 1.146 109 P CA 1.979 64.979 63.100 -0.166 0.000 0.813 109 P CB 0.066 31.693 31.700 -0.122 0.000 0.778 110 S N -2.835 112.752 115.700 -0.189 0.000 2.568 110 S HA 0.426 4.905 4.470 0.016 0.000 0.232 110 S C 1.372 175.903 174.600 -0.116 0.000 0.975 110 S CA 0.293 58.416 58.200 -0.127 0.000 0.949 110 S CB -0.424 62.711 63.200 -0.108 0.000 0.829 110 S HN 0.258 nan 8.310 nan 0.000 0.479 111 G N 1.111 109.827 108.800 -0.140 0.000 2.179 111 G HA2 -0.189 3.780 3.960 0.016 0.000 0.220 111 G HA3 -0.189 3.780 3.960 0.016 0.000 0.220 111 G C -0.063 174.777 174.900 -0.101 0.000 0.990 111 G CA -0.111 44.932 45.100 -0.095 0.000 0.646 111 G HN 0.564 nan 8.290 nan 0.000 0.517 112 I N 1.694 122.163 120.570 -0.168 0.000 2.471 112 I HA 0.335 4.514 4.170 0.016 0.000 0.286 112 I C 0.800 176.866 176.117 -0.085 0.000 1.079 112 I CA -0.484 60.738 61.300 -0.129 0.000 1.398 112 I CB 1.302 39.212 38.000 -0.151 0.000 1.403 112 I HN -0.082 nan 8.210 nan 0.000 0.530 113 V N 6.562 126.508 119.914 0.054 0.000 2.481 113 V HA 0.287 4.416 4.120 0.016 0.000 0.286 113 V C 0.215 176.504 176.094 0.325 0.000 1.042 113 V CA -0.673 61.731 62.300 0.172 0.000 0.928 113 V CB 1.412 33.297 31.823 0.103 0.000 0.986 113 V HN 0.584 nan 8.190 nan 0.000 0.462 114 E N 3.293 123.775 120.200 0.470 0.000 2.179 114 E HA 0.427 4.786 4.350 0.016 0.000 0.275 114 E C -0.989 175.564 176.600 -0.079 0.000 0.945 114 E CA -0.518 56.067 56.400 0.308 0.000 0.792 114 E CB 2.073 31.999 29.700 0.376 0.000 1.125 114 E HN 0.615 nan 8.360 nan 0.000 0.397 115 N N 2.520 121.047 118.700 -0.288 0.000 2.581 115 N HA 0.180 4.929 4.740 0.016 0.000 0.279 115 N C -1.651 173.431 175.510 -0.713 0.000 1.124 115 N CA -0.092 52.687 53.050 -0.452 0.000 0.833 115 N CB 0.886 39.250 38.487 -0.206 0.000 1.338 115 N HN 0.361 nan 8.380 nan 0.000 0.533 116 E N 1.073 120.775 120.200 -0.831 0.000 2.321 116 E HA 0.323 4.682 4.350 0.016 0.000 0.278 116 E C -1.108 175.204 176.600 -0.479 0.000 0.902 116 E CA -0.846 55.133 56.400 -0.701 0.000 0.758 116 E CB 2.586 31.920 29.700 -0.610 0.000 1.213 116 E HN 0.131 nan 8.360 nan 0.000 0.426 117 V N 2.355 122.089 119.914 -0.300 0.000 2.389 117 V HA 0.096 4.225 4.120 0.016 0.000 0.264 117 V C -0.314 175.722 176.094 -0.097 0.000 1.049 117 V CA -0.127 62.063 62.300 -0.184 0.000 0.932 117 V CB 0.786 32.549 31.823 -0.100 0.000 1.011 117 V HN 0.812 nan 8.190 nan 0.000 0.475 118 C N 9.182 128.439 119.300 -0.071 0.000 3.414 118 C HA 0.435 4.904 4.460 0.016 0.000 0.208 118 C C -2.157 172.960 174.990 0.211 0.000 1.422 118 C CA -2.050 57.023 59.018 0.092 0.000 1.437 118 C CB -0.021 27.820 27.740 0.169 0.000 1.850 118 C HN 0.711 nan 8.230 nan 0.000 0.481 119 P HA 0.110 nan 4.420 nan 0.000 0.267 119 P C -0.506 176.798 177.300 0.007 0.000 1.201 119 P CA 0.749 63.869 63.100 0.034 0.000 0.775 119 P CB 0.835 32.563 31.700 0.047 0.000 0.854 120 V N 3.058 122.827 119.914 -0.241 0.000 2.555 120 V HA 0.474 4.604 4.120 0.016 0.000 0.302 120 V C -0.027 175.810 176.094 -0.428 0.000 1.038 120 V CA -0.328 61.918 62.300 -0.091 0.000 0.887 120 V CB 1.049 32.906 31.823 0.056 0.000 0.991 120 V HN 0.362 nan 8.190 nan 0.000 0.434 121 F N 1.644 121.725 119.950 0.219 0.000 2.577 121 F HA 0.864 5.400 4.527 0.015 0.000 0.318 121 F C 0.309 176.167 175.800 0.098 0.000 1.065 121 F CA -0.712 57.362 58.000 0.122 0.000 0.929 121 F CB 2.164 41.212 39.000 0.080 0.000 1.237 121 F HN 0.586 nan 8.300 nan 0.000 0.468 122 A N 1.313 124.186 122.820 0.089 0.000 2.371 122 A HA 0.971 5.300 4.320 0.016 0.000 0.311 122 A C -1.234 176.186 177.584 -0.273 0.000 1.068 122 A CA -0.318 51.567 52.037 -0.253 0.000 0.744 122 A CB 1.255 19.696 19.000 -0.931 0.000 1.239 122 A HN 1.145 nan 8.150 nan 0.000 0.435 123 A N 1.948 124.747 122.820 -0.036 0.000 2.583 123 A HA 0.899 5.228 4.320 0.016 0.000 0.289 123 A C -0.954 176.906 177.584 0.459 0.000 1.151 123 A CA -0.817 51.374 52.037 0.256 0.000 0.695 123 A CB 1.150 20.268 19.000 0.197 0.000 1.290 123 A HN 0.702 nan 8.150 nan 0.000 0.419 124 R N 0.819 121.584 120.500 0.442 0.000 2.532 124 R HA 0.543 4.892 4.340 0.016 0.000 0.295 124 R C -0.228 176.229 176.300 0.260 0.000 0.968 124 R CA -0.119 56.212 56.100 0.385 0.000 0.916 124 R CB 1.491 31.964 30.300 0.289 0.000 1.124 124 R HN 0.958 nan 8.270 nan 0.000 0.463 125 T N -1.732 112.972 114.554 0.250 0.000 2.913 125 T HA 0.172 4.531 4.350 0.016 0.000 0.297 125 T C 1.017 175.791 174.700 0.122 0.000 1.029 125 T CA -0.357 61.857 62.100 0.190 0.000 1.104 125 T CB 0.999 70.022 68.868 0.257 0.000 0.964 125 T HN 0.689 nan 8.240 nan 0.000 0.532 126 T N -1.809 112.800 114.554 0.091 0.000 3.111 126 T HA 0.416 4.775 4.350 0.016 0.000 0.284 126 T C 0.461 175.188 174.700 0.046 0.000 0.983 126 T CA 0.005 62.141 62.100 0.061 0.000 0.900 126 T CB -0.314 68.587 68.868 0.055 0.000 1.132 126 T HN 0.998 nan 8.240 nan 0.000 0.531 127 S N 0.271 116.004 115.700 0.055 0.000 2.671 127 S HA 0.836 5.315 4.470 0.016 0.000 0.277 127 S C -0.372 174.262 174.600 0.057 0.000 1.165 127 S CA -0.761 57.465 58.200 0.043 0.000 0.822 127 S CB 1.098 64.320 63.200 0.038 0.000 1.150 127 S HN 0.642 nan 8.310 nan 0.000 0.479 128 A N 0.835 123.684 122.820 0.048 0.000 2.445 128 A HA 0.544 4.873 4.320 0.016 0.000 0.242 128 A C 0.226 177.846 177.584 0.061 0.000 1.075 128 A CA -0.494 51.582 52.037 0.064 0.000 0.777 128 A CB -0.496 18.534 19.000 0.050 0.000 1.013 128 A HN 0.788 nan 8.150 nan 0.000 0.493 129 L N 1.091 122.357 121.223 0.071 0.000 2.426 129 L HA 0.261 4.610 4.340 0.016 0.000 0.271 129 L C 0.705 177.559 176.870 -0.027 0.000 1.169 129 L CA 0.260 55.092 54.840 -0.013 0.000 0.836 129 L CB 0.441 42.426 42.059 -0.123 0.000 1.112 129 L HN 0.823 nan 8.230 nan 0.000 0.465 130 Q N 3.704 123.471 119.800 -0.055 0.000 2.695 130 Q HA 0.331 4.680 4.340 0.016 0.000 0.246 130 Q C -0.865 175.081 176.000 -0.090 0.000 0.961 130 Q CA -0.587 55.186 55.803 -0.050 0.000 0.708 130 Q CB 1.124 29.843 28.738 -0.031 0.000 1.282 130 Q HN 0.467 nan 8.270 nan 0.000 0.482 131 I N 2.450 122.958 120.570 -0.103 0.000 2.648 131 I HA 0.014 4.193 4.170 0.016 0.000 0.284 131 I C 0.519 176.570 176.117 -0.110 0.000 1.153 131 I CA 0.142 61.367 61.300 -0.125 0.000 1.426 131 I CB 0.191 38.135 38.000 -0.094 0.000 1.381 131 I HN 0.569 nan 8.210 nan 0.000 0.571 132 N N 5.223 123.833 118.700 -0.151 0.000 2.420 132 N HA 0.079 4.828 4.740 0.016 0.000 0.249 132 N C 0.373 175.812 175.510 -0.119 0.000 1.033 132 N CA -0.274 52.670 53.050 -0.177 0.000 0.944 132 N CB 0.735 39.024 38.487 -0.329 0.000 1.113 132 N HN 0.374 nan 8.380 nan 0.000 0.502 133 D N 1.389 121.741 120.400 -0.080 0.000 2.309 133 D HA -0.125 4.524 4.640 0.016 0.000 0.212 133 D C 0.481 176.755 176.300 -0.044 0.000 0.968 133 D CA 0.830 54.799 54.000 -0.051 0.000 0.882 133 D CB 0.344 41.125 40.800 -0.032 0.000 0.918 133 D HN 0.542 nan 8.370 nan 0.000 0.503 134 D N 0.363 120.735 120.400 -0.048 0.000 2.269 134 D HA -0.080 4.570 4.640 0.016 0.000 0.208 134 D C 1.687 177.987 176.300 -0.001 0.000 0.963 134 D CA 0.769 54.760 54.000 -0.014 0.000 0.864 134 D CB 0.204 41.006 40.800 0.004 0.000 0.936 134 D HN 0.262 nan 8.370 nan 0.000 0.505 135 E N -0.128 120.056 120.200 -0.028 0.000 2.256 135 E HA 0.111 4.471 4.350 0.016 0.000 0.198 135 E C 0.346 176.920 176.600 -0.043 0.000 0.908 135 E CA 0.277 56.670 56.400 -0.012 0.000 0.915 135 E CB 1.138 30.834 29.700 -0.007 0.000 0.890 135 E HN -0.019 nan 8.360 nan 0.000 0.484 136 V N 3.273 123.146 119.914 -0.068 0.000 2.483 136 V HA 0.174 4.304 4.120 0.016 0.000 0.297 136 V C 0.833 176.878 176.094 -0.081 0.000 1.027 136 V CA -0.229 62.016 62.300 -0.090 0.000 0.855 136 V CB 1.589 33.355 31.823 -0.095 0.000 0.995 136 V HN 0.209 nan 8.190 nan 0.000 0.424 137 M N 0.958 120.485 119.600 -0.121 0.000 2.492 137 M HA 0.481 4.970 4.480 0.016 0.000 0.255 137 M C -0.011 176.227 176.300 -0.104 0.000 1.139 137 M CA 0.978 56.216 55.300 -0.102 0.000 1.096 137 M CB 0.546 33.076 32.600 -0.117 0.000 1.360 137 M HN 0.531 nan 8.290 nan 0.000 0.480 138 D N -0.126 120.175 120.400 -0.165 0.000 2.622 138 D HA 0.450 5.099 4.640 0.016 0.000 0.255 138 D C -1.890 174.387 176.300 -0.038 0.000 1.246 138 D CA -0.276 53.654 54.000 -0.118 0.000 0.795 138 D CB 1.847 42.531 40.800 -0.193 0.000 1.369 138 D HN 0.283 nan 8.370 nan 0.000 0.425 139 Y N -0.551 119.760 120.300 0.019 0.000 2.689 139 Y HA 0.735 5.292 4.550 0.012 0.000 0.333 139 Y C -1.835 174.171 175.900 0.177 0.000 1.208 139 Y CA -0.868 57.279 58.100 0.079 0.000 1.055 139 Y CB 1.235 39.614 38.460 -0.135 0.000 1.304 139 Y HN 0.210 nan 8.280 nan 0.000 0.455 140 Q N 0.946 120.844 119.800 0.162 0.000 2.295 140 Q HA 0.387 4.737 4.340 0.016 0.000 0.268 140 Q C -2.469 173.547 176.000 0.027 0.000 1.010 140 Q CA -0.658 55.152 55.803 0.012 0.000 0.856 140 Q CB 1.606 30.326 28.738 -0.029 0.000 1.349 140 Q HN 0.765 nan 8.270 nan 0.000 0.412 141 W N 3.637 125.038 121.300 0.169 0.000 2.335 141 W HA 0.566 5.239 4.660 0.021 0.000 0.306 141 W C -0.343 176.213 176.519 0.061 0.000 1.216 141 W CA -0.284 57.135 57.345 0.125 0.000 1.237 141 W CB 0.873 30.413 29.460 0.134 0.000 1.243 141 W HN 0.527 nan 8.180 nan 0.000 0.493 142 C N 1.837 121.308 119.300 0.284 0.000 2.973 142 C HA 0.416 4.886 4.460 0.016 0.000 0.329 142 C C -0.294 174.797 174.990 0.169 0.000 1.327 142 C CA -1.031 58.082 59.018 0.159 0.000 1.632 142 C CB 1.630 29.408 27.740 0.064 0.000 2.098 142 C HN 0.440 nan 8.230 nan 0.000 0.469 143 D N 1.190 121.657 120.400 0.111 0.000 2.264 143 D HA 0.217 4.867 4.640 0.016 0.000 0.250 143 D C 0.772 177.120 176.300 0.081 0.000 1.113 143 D CA -0.311 53.751 54.000 0.103 0.000 0.871 143 D CB 1.194 42.031 40.800 0.062 0.000 1.167 143 D HN 0.437 nan 8.370 nan 0.000 0.447 144 L N 3.504 124.799 121.223 0.121 0.000 2.079 144 L HA -0.186 4.163 4.340 0.016 0.000 0.210 144 L C 2.027 178.877 176.870 -0.034 0.000 1.081 144 L CA 1.930 56.832 54.840 0.103 0.000 0.752 144 L CB -0.600 41.565 42.059 0.177 0.000 0.896 144 L HN 0.512 nan 8.230 nan 0.000 0.433 145 A N -0.823 121.947 122.820 -0.084 0.000 1.908 145 A HA -0.235 4.095 4.320 0.016 0.000 0.218 145 A C 2.003 179.377 177.584 -0.350 0.000 1.181 145 A CA 1.883 53.764 52.037 -0.259 0.000 0.627 145 A CB -0.846 18.023 19.000 -0.220 0.000 0.818 145 A HN 0.536 nan 8.150 nan 0.000 0.445 146 D N -0.109 120.216 120.400 -0.125 0.000 2.106 146 D HA -0.139 4.510 4.640 0.016 0.000 0.191 146 D C 2.119 178.383 176.300 -0.061 0.000 0.997 146 D CA 1.723 55.707 54.000 -0.026 0.000 0.834 146 D CB -0.661 40.144 40.800 0.009 0.000 0.956 146 D HN 0.214 nan 8.370 nan 0.000 0.448 147 V N 1.246 121.105 119.914 -0.092 0.000 2.287 147 V HA -0.229 3.900 4.120 0.016 0.000 0.248 147 V C 2.701 178.656 176.094 -0.232 0.000 1.053 147 V CA 1.217 63.417 62.300 -0.167 0.000 1.027 147 V CB -0.507 31.253 31.823 -0.105 0.000 0.646 147 V HN 0.209 nan 8.190 nan 0.000 0.447 148 L N -0.979 120.135 121.223 -0.182 0.000 2.083 148 L HA -0.199 4.150 4.340 0.016 0.000 0.209 148 L C 2.483 179.280 176.870 -0.121 0.000 1.083 148 L CA 1.838 56.567 54.840 -0.185 0.000 0.752 148 L CB -0.759 41.179 42.059 -0.201 0.000 0.899 148 L HN 0.455 nan 8.230 nan 0.000 0.433 149 H N -0.948 118.065 119.070 -0.095 0.000 2.357 149 H HA -0.112 4.453 4.556 0.015 0.000 0.301 149 H C 2.298 177.574 175.328 -0.086 0.000 1.082 149 H CA 0.691 56.694 56.048 -0.075 0.000 1.342 149 H CB -0.098 29.635 29.762 -0.049 0.000 1.389 149 H HN 0.374 nan 8.280 nan 0.000 0.511 150 G N 0.875 109.690 108.800 0.025 0.000 2.446 150 G HA2 -0.245 3.725 3.960 0.016 0.000 0.217 150 G HA3 -0.245 3.725 3.960 0.016 0.000 0.217 150 G C 1.656 176.533 174.900 -0.038 0.000 1.168 150 G CA 0.994 46.100 45.100 0.011 0.000 0.771 150 G HN 0.300 nan 8.290 nan 0.000 0.551 151 I N 0.888 121.269 120.570 -0.315 0.000 2.286 151 I HA -0.135 4.045 4.170 0.016 0.000 0.248 151 I C 2.229 178.278 176.117 -0.114 0.000 1.115 151 I CA 1.158 62.270 61.300 -0.314 0.000 1.392 151 I CB -0.196 37.578 38.000 -0.378 0.000 1.065 151 I HN 0.070 nan 8.210 nan 0.000 0.418 152 D N 0.961 121.316 120.400 -0.075 0.000 2.117 152 D HA -0.126 4.523 4.640 0.016 0.000 0.197 152 D C 2.166 178.452 176.300 -0.023 0.000 0.987 152 D CA 1.595 55.578 54.000 -0.027 0.000 0.829 152 D CB -0.051 40.756 40.800 0.012 0.000 0.961 152 D HN 0.359 nan 8.370 nan 0.000 0.460 153 A N -0.137 122.664 122.820 -0.032 0.000 1.887 153 A HA 0.047 4.376 4.320 0.016 0.000 0.212 153 A C 1.352 178.873 177.584 -0.104 0.000 1.198 153 A CA 1.388 53.405 52.037 -0.033 0.000 0.628 153 A CB -0.039 18.947 19.000 -0.024 0.000 0.847 153 A HN 0.265 nan 8.150 nan 0.000 0.449 154 T N -3.432 110.970 114.554 -0.253 0.000 3.504 154 T HA 0.479 4.838 4.350 0.016 0.000 0.286 154 T C -2.323 171.896 174.700 -0.801 0.000 1.530 154 T CA -1.331 60.267 62.100 -0.837 0.000 1.652 154 T CB 1.218 69.442 68.868 -1.073 0.000 0.895 154 T HN 0.020 nan 8.240 nan 0.000 0.674 155 P HA -0.081 nan 4.420 nan 0.000 0.215 155 P C 1.782 179.015 177.300 -0.111 0.000 1.153 155 P CA 1.002 64.028 63.100 -0.124 0.000 0.853 155 P CB -0.188 31.502 31.700 -0.017 0.000 0.788 156 W N -0.360 120.990 121.300 0.083 0.000 2.421 156 W HA 0.126 4.793 4.660 0.012 0.000 0.270 156 W C 1.532 178.024 176.519 -0.046 0.000 1.233 156 W CA 0.616 57.982 57.345 0.035 0.000 1.226 156 W CB -1.853 27.624 29.460 0.028 0.000 1.121 156 W HN -0.082 nan 8.180 nan 0.000 0.579 157 A N 0.304 122.900 122.820 -0.372 0.000 2.172 157 A HA 0.126 4.456 4.320 0.016 0.000 0.216 157 A C 0.207 177.319 177.584 -0.786 0.000 1.154 157 A CA 0.579 52.272 52.037 -0.573 0.000 0.701 157 A CB -0.746 17.616 19.000 -1.064 0.000 0.789 157 A HN 0.174 nan 8.150 nan 0.000 0.465 158 F N -1.061 118.844 119.950 -0.075 0.000 2.598 158 F HA 0.465 5.002 4.527 0.017 0.000 0.327 158 F C 0.996 176.658 175.800 -0.231 0.000 1.057 158 F CA -0.713 57.218 58.000 -0.115 0.000 0.957 158 F CB 1.112 40.008 39.000 -0.174 0.000 1.278 158 F HN -0.003 nan 8.300 nan 0.000 0.484 159 S N 1.439 116.965 115.700 -0.290 0.000 2.563 159 S HA 0.108 4.588 4.470 0.016 0.000 0.284 159 S C -1.962 172.116 174.600 -0.870 0.000 1.331 159 S CA -0.752 56.896 58.200 -0.920 0.000 1.047 159 S CB 0.776 62.885 63.200 -1.818 0.000 0.859 159 S HN 0.439 nan 8.310 nan 0.000 0.514 160 P HA 0.036 nan 4.420 nan 0.000 0.220 160 P C 1.337 178.405 177.300 -0.387 0.000 1.152 160 P CA 1.006 63.881 63.100 -0.376 0.000 0.812 160 P CB -0.287 31.367 31.700 -0.075 0.000 0.792 161 W N -0.479 120.560 121.300 -0.435 0.000 2.402 161 W HA 0.025 4.690 4.660 0.008 0.000 0.286 161 W C 2.237 178.594 176.519 -0.271 0.000 1.221 161 W CA 0.570 57.658 57.345 -0.429 0.000 1.257 161 W CB -1.696 27.364 29.460 -0.666 0.000 1.120 161 W HN -0.169 nan 8.180 nan 0.000 0.551 162 M N 1.179 120.404 119.600 -0.624 0.000 2.067 162 M HA -0.212 4.278 4.480 0.016 0.000 0.260 162 M C 1.918 178.175 176.300 -0.073 0.000 1.069 162 M CA 2.486 57.624 55.300 -0.270 0.000 1.117 162 M CB -0.559 31.777 32.600 -0.440 0.000 1.334 162 M HN -0.005 nan 8.290 nan 0.000 0.407 163 V N 1.165 120.975 119.914 -0.174 0.000 2.252 163 V HA -0.352 3.777 4.120 0.016 0.000 0.249 163 V C 2.436 178.496 176.094 -0.056 0.000 1.056 163 V CA 2.455 64.701 62.300 -0.091 0.000 1.022 163 V CB -0.800 30.986 31.823 -0.062 0.000 0.641 163 V HN 0.594 nan 8.190 nan 0.000 0.445 164 M N -0.857 118.715 119.600 -0.047 0.000 2.132 164 M HA -0.217 4.273 4.480 0.016 0.000 0.263 164 M C 2.365 178.608 176.300 -0.094 0.000 1.065 164 M CA 1.790 57.097 55.300 0.012 0.000 1.122 164 M CB -0.513 32.206 32.600 0.198 0.000 1.365 164 M HN 0.357 nan 8.290 nan 0.000 0.411 165 Q N 0.314 119.952 119.800 -0.270 0.000 2.050 165 Q HA -0.134 4.215 4.340 0.016 0.000 0.202 165 Q C 2.219 178.102 176.000 -0.195 0.000 0.980 165 Q CA 1.773 57.437 55.803 -0.232 0.000 0.840 165 Q CB -0.335 28.321 28.738 -0.138 0.000 0.898 165 Q HN 0.597 nan 8.270 nan 0.000 0.424 166 A N 0.700 123.429 122.820 -0.151 0.000 2.067 166 A HA -0.102 4.227 4.320 0.016 0.000 0.217 166 A C 2.155 179.613 177.584 -0.210 0.000 1.156 166 A CA 1.498 53.369 52.037 -0.276 0.000 0.683 166 A CB -0.496 18.417 19.000 -0.144 0.000 0.808 166 A HN 0.496 nan 8.150 nan 0.000 0.455 167 T N -2.096 112.376 114.554 -0.137 0.000 3.081 167 T HA 0.019 4.379 4.350 0.016 0.000 0.255 167 T C 0.743 175.368 174.700 -0.124 0.000 1.113 167 T CA 0.167 62.204 62.100 -0.106 0.000 1.082 167 T CB -0.552 68.285 68.868 -0.050 0.000 0.939 167 T HN 0.423 nan 8.240 nan 0.000 0.506 168 N N 1.572 120.168 118.700 -0.173 0.000 2.452 168 N HA 0.016 4.765 4.740 0.016 0.000 0.266 168 N C 1.235 176.572 175.510 -0.288 0.000 1.209 168 N CA -0.178 52.711 53.050 -0.269 0.000 0.929 168 N CB 1.073 39.222 38.487 -0.563 0.000 1.063 168 N HN 0.031 nan 8.380 nan 0.000 0.472 169 R N 3.883 124.253 120.500 -0.217 0.000 2.083 169 R HA -0.153 4.197 4.340 0.016 0.000 0.237 169 R C 1.165 177.347 176.300 -0.197 0.000 1.137 169 R CA 1.854 57.849 56.100 -0.175 0.000 0.951 169 R CB -0.448 29.777 30.300 -0.125 0.000 0.851 169 R HN 0.657 nan 8.270 nan 0.000 0.434 170 E N -0.275 119.786 120.200 -0.233 0.000 2.072 170 E HA 0.045 4.405 4.350 0.016 0.000 0.191 170 E C 1.814 178.266 176.600 -0.246 0.000 0.985 170 E CA 1.544 57.816 56.400 -0.212 0.000 0.801 170 E CB -0.421 29.158 29.700 -0.201 0.000 0.750 170 E HN 0.412 nan 8.360 nan 0.000 0.452 171 A N 0.793 123.396 122.820 -0.361 0.000 1.883 171 A HA -0.245 4.085 4.320 0.016 0.000 0.217 171 A C 2.185 179.573 177.584 -0.326 0.000 1.186 171 A CA 1.945 53.775 52.037 -0.346 0.000 0.624 171 A CB -0.556 18.202 19.000 -0.403 0.000 0.822 171 A HN 0.190 nan 8.150 nan 0.000 0.444 172 R N -0.156 120.158 120.500 -0.310 0.000 2.120 172 R HA -0.148 4.202 4.340 0.016 0.000 0.234 172 R C 2.007 178.185 176.300 -0.203 0.000 1.123 172 R CA 1.831 57.764 56.100 -0.278 0.000 0.975 172 R CB -0.225 29.939 30.300 -0.227 0.000 0.866 172 R HN 0.532 nan 8.270 nan 0.000 0.446 173 K N -0.371 119.928 120.400 -0.167 0.000 2.057 173 K HA -0.073 4.257 4.320 0.016 0.000 0.206 173 K C 2.202 178.746 176.600 -0.093 0.000 1.050 173 K CA 1.151 57.366 56.287 -0.119 0.000 0.935 173 K CB 0.053 32.490 32.500 -0.104 0.000 0.715 173 K HN 0.100 nan 8.250 nan 0.000 0.439 174 R N 0.923 121.369 120.500 -0.091 0.000 2.075 174 R HA -0.056 4.294 4.340 0.016 0.000 0.232 174 R C 2.330 178.636 176.300 0.010 0.000 1.126 174 R CA 1.098 57.196 56.100 -0.004 0.000 0.963 174 R CB -0.986 29.306 30.300 -0.013 0.000 0.858 174 R HN 0.227 nan 8.270 nan 0.000 0.435 175 L N 0.974 122.115 121.223 -0.137 0.000 2.012 175 L HA -0.177 4.172 4.340 0.016 0.000 0.210 175 L C 2.409 179.193 176.870 -0.143 0.000 1.073 175 L CA 1.702 56.455 54.840 -0.145 0.000 0.748 175 L CB -0.738 41.209 42.059 -0.186 0.000 0.891 175 L HN 0.116 nan 8.230 nan 0.000 0.431 176 S N 0.476 116.111 115.700 -0.109 0.000 2.383 176 S HA -0.223 4.257 4.470 0.016 0.000 0.229 176 S C 2.249 176.780 174.600 -0.115 0.000 1.030 176 S CA 1.184 59.327 58.200 -0.096 0.000 1.002 176 S CB -0.579 62.570 63.200 -0.086 0.000 0.829 176 S HN 0.495 nan 8.310 nan 0.000 0.467 177 A N 0.977 123.740 122.820 -0.095 0.000 1.978 177 A HA -0.018 4.312 4.320 0.016 0.000 0.220 177 A C 1.702 179.127 177.584 -0.264 0.000 1.170 177 A CA 1.223 53.174 52.037 -0.143 0.000 0.636 177 A CB -0.847 18.087 19.000 -0.110 0.000 0.810 177 A HN 0.478 nan 8.150 nan 0.000 0.448 178 F N 0.483 120.162 119.950 -0.451 0.000 2.802 178 F HA -0.010 4.527 4.527 0.017 0.000 0.300 178 F C 2.453 177.871 175.800 -0.638 0.000 1.168 178 F CA 1.383 58.976 58.000 -0.680 0.000 1.433 178 F CB -0.211 38.046 39.000 -1.237 0.000 1.115 178 F HN 0.340 nan 8.300 nan 0.000 0.582 179 T N -2.831 111.556 114.554 -0.279 0.000 3.129 179 T HA 0.066 4.425 4.350 0.016 0.000 0.251 179 T C 0.651 175.330 174.700 -0.036 0.000 1.117 179 T CA -0.206 61.857 62.100 -0.062 0.000 1.034 179 T CB -0.394 68.484 68.868 0.016 0.000 0.968 179 T HN 0.189 nan 8.240 nan 0.000 0.526 180 Q N 1.113 120.856 119.800 -0.094 0.000 2.352 180 Q HA 0.370 4.720 4.340 0.016 0.000 0.260 180 Q C -0.630 175.342 176.000 -0.047 0.000 0.976 180 Q CA -0.911 54.849 55.803 -0.073 0.000 0.881 180 Q CB 0.580 29.255 28.738 -0.105 0.000 1.235 180 Q HN 0.189 nan 8.270 nan 0.000 0.419 181 L N 2.788 123.993 121.223 -0.031 0.000 2.490 181 L HA 0.004 4.354 4.340 0.016 0.000 0.274 181 L C 0.040 176.889 176.870 -0.036 0.000 1.201 181 L CA 0.953 55.779 54.840 -0.023 0.000 0.869 181 L CB -0.003 42.043 42.059 -0.021 0.000 1.123 181 L HN 0.423 nan 8.230 nan 0.000 0.484 182 K N 4.624 125.008 120.400 -0.028 0.000 2.572 182 K HA 0.369 4.698 4.320 0.016 0.000 0.244 182 K C -0.558 176.028 176.600 -0.023 0.000 0.965 182 K CA -0.579 55.690 56.287 -0.031 0.000 0.943 182 K CB 1.803 34.284 32.500 -0.032 0.000 1.154 182 K HN 0.385 nan 8.250 nan 0.000 0.447 183 L N 0.000 121.208 121.223 -0.025 0.000 2.949 183 L HA 0.000 4.349 4.340 0.016 0.000 0.249 183 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 183 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502