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 3m3i_1_D DATA FIRST_RESID 8 DATA SEQUENCE PPQNTAEFWI KRLQLVPHPE GGYYSEVVRS AHKVDNEEGN RRHAYTTIYF DATA SEQUENCE LCTPESPSHL HRLCSDETWM YHAGDPLQLH VILKDPQDED RXXXXXXXXX DATA SEQUENCE XXXXXXXXXR PKYQVYRRVL VGARVERGEL LQYTVPGGAI FGSSVAADGA DATA SEQUENCE DGQAGYSLVS CIVSPGFDYR DFEIFTQAQL MELYPQHEAV IKQMAYE 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.345 177.300 0.075 0.000 1.155 8 P CA 0.000 63.117 63.100 0.029 0.000 0.800 8 P CB 0.000 31.710 31.700 0.017 0.000 0.726 9 P HA 0.220 nan 4.420 nan 0.000 0.272 9 P C -0.179 176.873 177.300 -0.414 0.000 1.230 9 P CA -0.317 62.701 63.100 -0.137 0.000 0.788 9 P CB 0.583 32.207 31.700 -0.126 0.000 0.949 10 Q N 1.005 120.327 119.800 -0.796 0.000 2.469 10 Q HA -0.075 4.265 4.340 -0.000 0.000 0.279 10 Q C 0.270 175.703 176.000 -0.945 0.000 1.097 10 Q CA 0.595 55.399 55.803 -1.666 0.000 0.951 10 Q CB -0.081 28.009 28.738 -1.080 0.000 1.297 10 Q HN 0.422 nan 8.270 nan 0.000 0.465 11 N N -0.484 117.627 118.700 -0.982 0.000 2.829 11 N HA -0.150 4.590 4.740 -0.000 0.000 0.250 11 N C -1.315 174.258 175.510 0.105 0.000 1.090 11 N CA 1.389 54.354 53.050 -0.141 0.000 0.781 11 N CB -1.048 37.423 38.487 -0.027 0.000 1.124 11 N HN 0.694 nan 8.380 nan 0.000 0.559 12 T N -4.484 109.964 114.554 -0.177 0.000 2.885 12 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 12 T C 1.497 176.034 174.700 -0.271 0.000 1.019 12 T CA -0.175 61.894 62.100 -0.052 0.000 1.010 12 T CB 1.953 70.791 68.868 -0.050 0.000 1.022 12 T HN 0.183 nan 8.240 nan 0.000 0.466 13 A N 1.694 124.297 122.820 -0.362 0.000 1.906 13 A HA -0.258 4.061 4.320 -0.000 0.000 0.222 13 A C 2.131 179.585 177.584 -0.216 0.000 1.282 13 A CA 2.598 54.413 52.037 -0.370 0.000 0.675 13 A CB -1.346 17.561 19.000 -0.155 0.000 0.838 13 A HN 0.938 nan 8.150 nan 0.000 0.469 14 E N -1.595 118.520 120.200 -0.142 0.000 2.208 14 E HA -0.041 4.308 4.350 -0.000 0.000 0.193 14 E C 1.537 178.070 176.600 -0.112 0.000 0.988 14 E CA 0.846 57.171 56.400 -0.124 0.000 0.828 14 E CB -0.348 29.302 29.700 -0.082 0.000 0.763 14 E HN 0.640 nan 8.360 nan 0.000 0.478 15 F N -1.021 118.753 119.950 -0.293 0.000 2.075 15 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 15 F C 1.547 177.125 175.800 -0.371 0.000 1.113 15 F CA 1.775 59.541 58.000 -0.389 0.000 1.218 15 F CB -0.382 38.274 39.000 -0.574 0.000 0.984 15 F HN 0.085 nan 8.300 nan 0.000 0.472 16 W N 0.534 121.763 121.300 -0.120 0.000 2.381 16 W HA -0.098 4.562 4.660 -0.000 0.000 0.301 16 W C 2.397 178.740 176.519 -0.293 0.000 1.205 16 W CA 0.869 58.066 57.345 -0.245 0.000 1.285 16 W CB -0.449 28.855 29.460 -0.261 0.000 1.133 16 W HN -0.000 nan 8.180 nan 0.000 0.521 17 I N 0.553 121.082 120.570 -0.068 0.000 2.208 17 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 17 I C 2.468 178.509 176.117 -0.127 0.000 1.097 17 I CA 1.531 62.750 61.300 -0.136 0.000 1.363 17 I CB -0.553 37.295 38.000 -0.253 0.000 1.051 17 I HN -0.004 nan 8.210 nan 0.000 0.413 18 K N 1.070 121.365 120.400 -0.175 0.000 2.007 18 K HA -0.124 4.195 4.320 -0.000 0.000 0.206 18 K C 2.322 178.789 176.600 -0.222 0.000 1.047 18 K CA 1.253 57.429 56.287 -0.186 0.000 0.937 18 K CB 0.005 32.379 32.500 -0.211 0.000 0.718 18 K HN 0.090 nan 8.250 nan 0.000 0.438 19 R N 0.036 120.326 120.500 -0.350 0.000 2.193 19 R HA 0.075 4.415 4.340 -0.000 0.000 0.213 19 R C 1.700 177.877 176.300 -0.204 0.000 1.055 19 R CA 0.725 56.603 56.100 -0.370 0.000 0.995 19 R CB 0.119 29.988 30.300 -0.717 0.000 0.893 19 R HN 0.232 nan 8.270 nan 0.000 0.459 20 L N 0.282 121.418 121.223 -0.145 0.000 2.640 20 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 20 L C -0.025 176.822 176.870 -0.038 0.000 1.123 20 L CA 0.001 54.783 54.840 -0.097 0.000 0.900 20 L CB 0.139 42.084 42.059 -0.191 0.000 1.146 20 L HN 0.162 nan 8.230 nan 0.000 0.484 21 Q N 0.989 120.751 119.800 -0.063 0.000 2.451 21 Q HA -0.184 4.156 4.340 -0.000 0.000 0.305 21 Q C -0.466 175.514 176.000 -0.033 0.000 1.345 21 Q CA 0.342 56.117 55.803 -0.048 0.000 0.854 21 Q CB -1.692 27.021 28.738 -0.042 0.000 1.162 21 Q HN 0.485 nan 8.270 nan 0.000 0.440 22 L N 0.497 121.714 121.223 -0.011 0.000 2.380 22 L HA 0.452 4.792 4.340 -0.000 0.000 0.273 22 L C 0.783 177.715 176.870 0.103 0.000 1.138 22 L CA -0.511 54.353 54.840 0.040 0.000 0.832 22 L CB 0.490 42.603 42.059 0.091 0.000 1.124 22 L HN 0.114 nan 8.230 nan 0.000 0.454 23 V N 0.898 120.867 119.914 0.092 0.000 3.126 23 V HA 0.657 4.777 4.120 -0.000 0.000 0.314 23 V C -2.677 173.560 176.094 0.238 0.000 1.138 23 V CA -2.817 59.573 62.300 0.151 0.000 1.034 23 V CB 1.693 33.536 31.823 0.033 0.000 1.075 23 V HN 0.481 nan 8.190 nan 0.000 0.442 24 P HA 0.183 nan 4.420 nan 0.000 0.267 24 P C -0.788 176.639 177.300 0.212 0.000 1.205 24 P CA 0.421 63.520 63.100 -0.002 0.000 0.765 24 P CB -0.018 31.649 31.700 -0.055 0.000 0.828 25 H N 5.565 124.702 119.070 0.112 0.000 2.487 25 H HA 0.181 4.737 4.556 -0.000 0.000 0.333 25 H C -1.546 173.781 175.328 -0.002 0.000 1.114 25 H CA -1.996 54.042 56.048 -0.018 0.000 1.310 25 H CB 1.127 30.806 29.762 -0.139 0.000 1.462 25 H HN 0.235 nan 8.280 nan 0.000 0.516 26 P HA -0.185 nan 4.420 nan 0.000 0.217 26 P C 1.069 178.571 177.300 0.336 0.000 1.148 26 P CA 1.667 64.783 63.100 0.027 0.000 0.828 26 P CB 0.115 31.739 31.700 -0.125 0.000 0.783 27 E N -0.678 119.838 120.200 0.526 0.000 2.358 27 E HA 0.166 4.516 4.350 -0.000 0.000 0.195 27 E C 0.828 177.633 176.600 0.342 0.000 1.010 27 E CA 0.667 57.318 56.400 0.419 0.000 0.856 27 E CB -0.265 29.490 29.700 0.092 0.000 0.795 27 E HN 0.138 nan 8.360 nan 0.000 0.504 28 G N -0.420 108.590 108.800 0.350 0.000 2.381 28 G HA2 0.303 4.263 3.960 -0.000 0.000 0.672 28 G HA3 0.303 4.263 3.960 -0.000 0.000 0.672 28 G C 0.246 175.292 174.900 0.243 0.000 1.324 28 G CA -0.455 44.814 45.100 0.281 0.000 0.975 28 G HN 0.901 nan 8.290 nan 0.000 0.593 29 G N -1.467 107.392 108.800 0.099 0.000 2.796 29 G HA2 0.262 4.221 3.960 -0.000 0.000 0.226 29 G HA3 0.262 4.221 3.960 -0.000 0.000 0.226 29 G C -0.476 174.321 174.900 -0.171 0.000 1.381 29 G CA 0.382 45.480 45.100 -0.002 0.000 0.867 29 G HN 1.836 nan 8.290 nan 0.000 0.552 30 Y N -0.396 119.858 120.300 -0.076 0.000 2.446 30 Y HA 0.737 5.287 4.550 -0.000 0.000 0.338 30 Y C 0.595 176.616 175.900 0.202 0.000 1.055 30 Y CA -0.038 58.116 58.100 0.090 0.000 1.101 30 Y CB 1.997 40.460 38.460 0.005 0.000 1.221 30 Y HN 0.934 nan 8.280 nan 0.000 0.460 31 Y N -1.008 119.445 120.300 0.255 0.000 2.670 31 Y HA 0.832 5.382 4.550 -0.000 0.000 0.334 31 Y C -1.224 174.800 175.900 0.207 0.000 1.185 31 Y CA -1.209 57.050 58.100 0.264 0.000 1.053 31 Y CB 1.861 40.526 38.460 0.342 0.000 1.298 31 Y HN 0.548 nan 8.280 nan 0.000 0.459 32 S N 0.127 115.768 115.700 -0.098 0.000 2.537 32 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 32 S C -1.872 172.680 174.600 -0.081 0.000 1.142 32 S CA -1.066 56.947 58.200 -0.313 0.000 0.870 32 S CB 1.876 65.026 63.200 -0.083 0.000 1.112 32 S HN 0.776 nan 8.310 nan 0.000 0.466 33 E N 1.569 121.702 120.200 -0.112 0.000 2.229 33 E HA 0.383 4.733 4.350 -0.000 0.000 0.283 33 E C 0.354 176.916 176.600 -0.063 0.000 1.030 33 E CA -0.619 55.765 56.400 -0.026 0.000 0.836 33 E CB 1.419 31.126 29.700 0.012 0.000 1.068 33 E HN 0.471 nan 8.360 nan 0.000 0.401 34 V N 3.254 123.102 119.914 -0.111 0.000 2.502 34 V HA 0.033 4.153 4.120 -0.000 0.000 0.234 34 V C 0.544 176.591 176.094 -0.079 0.000 1.072 34 V CA 0.435 62.656 62.300 -0.131 0.000 1.094 34 V CB 0.458 32.107 31.823 -0.290 0.000 0.761 34 V HN 0.553 nan 8.190 nan 0.000 0.489 35 V N -0.391 119.480 119.914 -0.073 0.000 3.049 35 V HA 0.744 4.864 4.120 -0.000 0.000 0.309 35 V C -1.269 174.726 176.094 -0.166 0.000 1.148 35 V CA -0.906 61.352 62.300 -0.069 0.000 0.990 35 V CB 2.436 34.271 31.823 0.021 0.000 1.039 35 V HN 0.409 nan 8.190 nan 0.000 0.430 36 R N 2.443 122.778 120.500 -0.275 0.000 2.476 36 R HA 0.597 4.937 4.340 -0.000 0.000 0.305 36 R C -0.134 175.875 176.300 -0.485 0.000 0.965 36 R CA -0.201 55.597 56.100 -0.503 0.000 0.867 36 R CB 1.819 31.699 30.300 -0.701 0.000 1.176 36 R HN 1.042 nan 8.270 nan 0.000 0.447 37 S N 2.108 117.341 115.700 -0.779 0.000 2.642 37 S HA -0.081 4.389 4.470 -0.000 0.000 0.308 37 S C 1.374 175.962 174.600 -0.019 0.000 1.255 37 S CA 0.415 58.312 58.200 -0.505 0.000 1.057 37 S CB 0.632 63.560 63.200 -0.454 0.000 0.785 37 S HN 0.747 nan 8.310 nan 0.000 0.500 38 A N 4.253 127.099 122.820 0.045 0.000 2.014 38 A HA 0.057 4.376 4.320 -0.000 0.000 0.218 38 A C 0.942 178.603 177.584 0.128 0.000 1.163 38 A CA 1.091 53.188 52.037 0.101 0.000 0.652 38 A CB -0.669 18.381 19.000 0.085 0.000 0.808 38 A HN 0.994 nan 8.150 nan 0.000 0.449 39 H N 0.870 119.963 119.070 0.039 0.000 2.610 39 H HA 0.489 5.045 4.556 -0.000 0.000 0.336 39 H C -0.263 175.066 175.328 0.002 0.000 1.087 39 H CA -0.063 56.002 56.048 0.028 0.000 1.405 39 H CB 0.498 30.292 29.762 0.053 0.000 1.460 39 H HN 0.079 nan 8.280 nan 0.000 0.538 40 K N 3.925 123.993 120.400 -0.553 0.000 2.203 40 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 40 K C -0.973 175.311 176.600 -0.527 0.000 0.944 40 K CA -1.012 55.010 56.287 -0.442 0.000 0.829 40 K CB 2.287 34.596 32.500 -0.318 0.000 1.125 40 K HN 0.496 nan 8.250 nan 0.000 0.430 41 V N -1.835 117.913 119.914 -0.278 0.000 3.181 41 V HA 0.464 4.584 4.120 -0.000 0.000 0.308 41 V C -1.141 174.898 176.094 -0.092 0.000 1.214 41 V CA -1.146 61.055 62.300 -0.165 0.000 1.053 41 V CB 2.089 33.871 31.823 -0.069 0.000 1.069 41 V HN 0.525 nan 8.190 nan 0.000 0.441 42 D N 3.101 123.471 120.400 -0.050 0.000 2.277 42 D HA 0.372 5.011 4.640 -0.000 0.000 0.249 42 D C 0.206 176.498 176.300 -0.013 0.000 1.134 42 D CA 0.159 54.140 54.000 -0.031 0.000 0.863 42 D CB 1.194 41.983 40.800 -0.019 0.000 1.143 42 D HN 0.881 nan 8.370 nan 0.000 0.458 43 N N 1.381 120.074 118.700 -0.011 0.000 2.381 43 N HA 0.012 4.752 4.740 -0.000 0.000 0.289 43 N C 0.672 176.187 175.510 0.007 0.000 1.288 43 N CA -0.121 52.931 53.050 0.003 0.000 0.960 43 N CB 0.342 38.832 38.487 0.004 0.000 1.116 43 N HN 0.054 nan 8.380 nan 0.000 0.557 44 E N -0.880 119.328 120.200 0.014 0.000 2.274 44 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 44 E C 0.449 177.057 176.600 0.013 0.000 0.996 44 E CA 1.023 57.431 56.400 0.015 0.000 0.840 44 E CB -0.071 29.641 29.700 0.020 0.000 0.772 44 E HN 0.673 nan 8.360 nan 0.000 0.491 45 E N -0.989 119.218 120.200 0.011 0.000 2.476 45 E HA 0.206 4.556 4.350 -0.000 0.000 0.196 45 E C 0.603 177.205 176.600 0.003 0.000 1.029 45 E CA 0.248 56.654 56.400 0.010 0.000 0.896 45 E CB 0.823 30.531 29.700 0.012 0.000 1.012 45 E HN 0.275 nan 8.360 nan 0.000 0.475 46 G N 1.730 110.530 108.800 -0.000 0.000 2.157 46 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 46 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 46 G C -0.001 174.891 174.900 -0.013 0.000 0.979 46 G CA -0.269 44.828 45.100 -0.005 0.000 0.650 46 G HN 0.183 nan 8.290 nan 0.000 0.529 47 N N 0.434 119.124 118.700 -0.015 0.000 2.508 47 N HA 0.438 5.178 4.740 -0.000 0.000 0.285 47 N C 0.217 175.703 175.510 -0.039 0.000 1.144 47 N CA -0.458 52.577 53.050 -0.024 0.000 0.978 47 N CB 0.644 39.118 38.487 -0.022 0.000 1.180 47 N HN 0.079 nan 8.380 nan 0.000 0.484 48 R N 2.078 122.546 120.500 -0.054 0.000 2.316 48 R HA 0.303 4.643 4.340 -0.000 0.000 0.314 48 R C 0.202 176.440 176.300 -0.103 0.000 1.069 48 R CA -0.120 55.930 56.100 -0.085 0.000 0.959 48 R CB 0.250 30.493 30.300 -0.096 0.000 0.987 48 R HN 0.418 nan 8.270 nan 0.000 0.446 49 R N 1.356 121.786 120.500 -0.117 0.000 2.771 49 R HA 0.328 4.668 4.340 -0.000 0.000 0.274 49 R C -0.106 176.100 176.300 -0.157 0.000 0.987 49 R CA -0.986 55.051 56.100 -0.104 0.000 0.908 49 R CB 1.335 31.621 30.300 -0.023 0.000 1.213 49 R HN 0.595 nan 8.270 nan 0.000 0.468 50 H N 0.677 119.707 119.070 -0.066 0.000 3.016 50 H HA -0.035 4.521 4.556 -0.000 0.000 0.345 50 H C 1.188 176.474 175.328 -0.071 0.000 1.066 50 H CA 0.830 56.819 56.048 -0.100 0.000 1.390 50 H CB 0.803 30.487 29.762 -0.130 0.000 1.344 50 H HN 0.762 nan 8.280 nan 0.000 0.605 51 A N 3.755 126.608 122.820 0.055 0.000 2.024 51 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 51 A C 0.244 177.986 177.584 0.262 0.000 1.164 51 A CA 1.711 53.841 52.037 0.156 0.000 0.643 51 A CB -0.509 18.667 19.000 0.292 0.000 0.806 51 A HN 0.752 nan 8.150 nan 0.000 0.451 52 Y N -3.856 116.509 120.300 0.109 0.000 2.620 52 Y HA 0.535 5.085 4.550 -0.000 0.000 0.331 52 Y C -0.763 175.168 175.900 0.053 0.000 1.173 52 Y CA -0.903 57.239 58.100 0.070 0.000 1.076 52 Y CB 0.339 38.822 38.460 0.039 0.000 1.336 52 Y HN 0.122 nan 8.280 nan 0.000 0.459 53 T N -0.232 114.370 114.554 0.080 0.000 2.893 53 T HA 0.753 5.103 4.350 -0.000 0.000 0.293 53 T C -0.672 174.077 174.700 0.082 0.000 1.027 53 T CA -0.264 61.823 62.100 -0.021 0.000 0.988 53 T CB 1.606 70.469 68.868 -0.009 0.000 1.043 53 T HN 1.256 nan 8.240 nan 0.000 0.461 54 T N 0.764 115.342 114.554 0.040 0.000 2.885 54 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 54 T C 0.017 174.656 174.700 -0.102 0.000 1.019 54 T CA -0.947 61.143 62.100 -0.016 0.000 1.010 54 T CB 1.054 69.930 68.868 0.013 0.000 1.022 54 T HN 1.087 nan 8.240 nan 0.000 0.466 55 I N -1.096 119.390 120.570 -0.139 0.000 3.206 55 I HA 0.765 4.935 4.170 -0.000 0.000 0.313 55 I C -1.646 174.386 176.117 -0.142 0.000 1.103 55 I CA -1.838 59.401 61.300 -0.101 0.000 0.985 55 I CB 1.827 39.848 38.000 0.036 0.000 1.240 55 I HN 0.513 nan 8.210 nan 0.000 0.464 56 Y N 1.881 122.237 120.300 0.093 0.000 2.342 56 Y HA 0.613 5.162 4.550 -0.000 0.000 0.334 56 Y C -0.819 175.212 175.900 0.218 0.000 1.067 56 Y CA -0.711 57.456 58.100 0.111 0.000 1.128 56 Y CB 1.592 40.092 38.460 0.065 0.000 1.200 56 Y HN 0.455 nan 8.280 nan 0.000 0.464 57 F N 4.886 124.959 119.950 0.206 0.000 2.547 57 F HA 0.657 5.184 4.527 -0.000 0.000 0.316 57 F C -1.940 173.978 175.800 0.197 0.000 1.121 57 F CA -1.229 56.882 58.000 0.184 0.000 0.911 57 F CB 1.161 40.206 39.000 0.076 0.000 1.179 57 F HN 0.399 nan 8.300 nan 0.000 0.443 58 L N 7.329 128.274 121.223 -0.463 0.000 2.381 58 L HA 0.649 4.988 4.340 -0.000 0.000 0.274 58 L C -1.509 175.058 176.870 -0.504 0.000 0.988 58 L CA -0.269 54.382 54.840 -0.315 0.000 0.824 58 L CB 1.322 43.309 42.059 -0.119 0.000 1.263 58 L HN 0.871 nan 8.230 nan 0.000 0.410 59 C N 3.509 122.668 119.300 -0.234 0.000 2.411 59 C HA 0.934 5.394 4.460 -0.000 0.000 0.330 59 C C 0.403 175.471 174.990 0.131 0.000 1.224 59 C CA 0.183 59.178 59.018 -0.039 0.000 1.770 59 C CB 1.223 29.078 27.740 0.192 0.000 2.297 59 C HN 0.954 nan 8.230 nan 0.000 0.507 60 T N 2.349 117.001 114.554 0.163 0.000 2.887 60 T HA 0.583 4.933 4.350 -0.000 0.000 0.292 60 T C -2.387 172.394 174.700 0.136 0.000 1.087 60 T CA -1.248 60.955 62.100 0.171 0.000 1.009 60 T CB 1.593 70.576 68.868 0.191 0.000 1.203 60 T HN 0.336 nan 8.240 nan 0.000 0.518 61 P HA 0.054 nan 4.420 nan 0.000 0.218 61 P C 1.065 178.417 177.300 0.087 0.000 1.149 61 P CA 0.895 64.049 63.100 0.090 0.000 0.817 61 P CB 0.107 31.854 31.700 0.079 0.000 0.785 62 E N -1.179 119.086 120.200 0.109 0.000 2.481 62 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 62 E C 0.332 177.010 176.600 0.130 0.000 1.047 62 E CA 0.400 56.868 56.400 0.114 0.000 0.867 62 E CB 0.048 29.821 29.700 0.122 0.000 0.858 62 E HN 0.002 nan 8.360 nan 0.000 0.513 63 S N 1.441 117.225 115.700 0.138 0.000 2.293 63 S HA 0.218 4.688 4.470 -0.000 0.000 0.154 63 S C -2.722 171.935 174.600 0.094 0.000 1.602 63 S CA -1.473 56.805 58.200 0.130 0.000 1.260 63 S CB 0.573 63.866 63.200 0.155 0.000 1.270 63 S HN -0.081 nan 8.310 nan 0.000 0.416 64 P HA 0.210 nan 4.420 nan 0.000 0.274 64 P C -0.407 176.839 177.300 -0.089 0.000 1.246 64 P CA -0.333 62.728 63.100 -0.065 0.000 0.795 64 P CB 0.921 32.474 31.700 -0.246 0.000 1.006 65 S N 0.743 116.477 115.700 0.057 0.000 2.465 65 S HA 0.203 4.672 4.470 -0.000 0.000 0.279 65 S C -0.167 174.335 174.600 -0.163 0.000 1.201 65 S CA -0.199 58.030 58.200 0.049 0.000 1.053 65 S CB -0.690 62.611 63.200 0.169 0.000 0.953 65 S HN 0.318 nan 8.310 nan 0.000 0.488 66 H N 2.771 121.726 119.070 -0.191 0.000 2.546 66 H HA 0.353 4.909 4.556 -0.000 0.000 0.365 66 H C 0.154 175.450 175.328 -0.053 0.000 1.220 66 H CA -0.480 55.414 56.048 -0.256 0.000 1.386 66 H CB 0.425 29.776 29.762 -0.685 0.000 1.510 66 H HN 0.543 nan 8.280 nan 0.000 0.591 67 L N 3.511 124.804 121.223 0.117 0.000 2.540 67 L HA 0.061 4.401 4.340 -0.000 0.000 0.276 67 L C 0.409 177.485 176.870 0.343 0.000 1.212 67 L CA 0.459 55.404 54.840 0.175 0.000 0.893 67 L CB -0.299 41.813 42.059 0.089 0.000 1.138 67 L HN 0.771 nan 8.230 nan 0.000 0.491 68 H N 3.295 122.352 119.070 -0.022 0.000 2.905 68 H HA 0.644 5.200 4.556 -0.000 0.000 0.280 68 H C -1.437 173.851 175.328 -0.066 0.000 1.445 68 H CA -1.261 54.722 56.048 -0.107 0.000 1.165 68 H CB 1.925 31.479 29.762 -0.347 0.000 1.857 68 H HN 0.536 nan 8.280 nan 0.000 0.567 69 R N 0.592 120.986 120.500 -0.177 0.000 2.629 69 R HA 0.553 4.893 4.340 -0.000 0.000 0.266 69 R C -1.584 174.782 176.300 0.110 0.000 1.051 69 R CA -0.521 55.618 56.100 0.065 0.000 0.895 69 R CB 2.083 32.559 30.300 0.293 0.000 1.246 69 R HN 0.630 nan 8.270 nan 0.000 0.459 70 L N 1.224 122.603 121.223 0.260 0.000 2.216 70 L HA 0.559 4.899 4.340 -0.000 0.000 0.260 70 L C 0.964 177.931 176.870 0.162 0.000 1.036 70 L CA -0.960 54.014 54.840 0.225 0.000 0.914 70 L CB 1.806 44.062 42.059 0.328 0.000 1.501 70 L HN 0.955 nan 8.230 nan 0.000 0.485 71 C N -3.511 115.857 119.300 0.113 0.000 3.336 71 C HA 0.477 4.936 4.460 -0.000 0.000 0.291 71 C C 0.664 175.697 174.990 0.072 0.000 1.363 71 C CA -0.509 58.559 59.018 0.085 0.000 1.737 71 C CB -0.329 27.444 27.740 0.056 0.000 2.274 71 C HN 0.522 nan 8.230 nan 0.000 0.663 72 S N 1.467 117.220 115.700 0.088 0.000 2.600 72 S HA 0.521 4.991 4.470 -0.000 0.000 0.300 72 S C -1.274 173.369 174.600 0.072 0.000 1.087 72 S CA -0.212 58.031 58.200 0.072 0.000 0.965 72 S CB 1.166 64.412 63.200 0.078 0.000 1.089 72 S HN 0.403 nan 8.310 nan 0.000 0.496 73 D N 2.236 122.657 120.400 0.035 0.000 2.424 73 D HA 0.140 4.780 4.640 -0.000 0.000 0.244 73 D C 0.036 176.353 176.300 0.028 0.000 1.134 73 D CA 0.373 54.374 54.000 0.002 0.000 0.881 73 D CB 0.455 41.239 40.800 -0.027 0.000 1.191 73 D HN 0.483 nan 8.370 nan 0.000 0.445 74 E N 0.759 120.973 120.200 0.023 0.000 2.158 74 E HA 0.321 4.671 4.350 -0.000 0.000 0.271 74 E C -1.072 175.555 176.600 0.044 0.000 0.911 74 E CA -0.651 55.770 56.400 0.036 0.000 0.767 74 E CB 0.957 30.733 29.700 0.127 0.000 1.120 74 E HN 0.173 nan 8.360 nan 0.000 0.405 75 T N 4.221 118.753 114.554 -0.036 0.000 2.771 75 T HA 0.294 4.644 4.350 -0.000 0.000 0.281 75 T C -1.118 173.555 174.700 -0.045 0.000 0.982 75 T CA -0.456 61.662 62.100 0.031 0.000 0.978 75 T CB 0.212 69.072 68.868 -0.013 0.000 0.930 75 T HN 0.323 nan 8.240 nan 0.000 0.447 76 W N 3.148 124.461 121.300 0.022 0.000 2.390 76 W HA 0.677 5.337 4.660 -0.000 0.000 0.312 76 W C -0.079 176.456 176.519 0.028 0.000 1.123 76 W CA -0.931 56.441 57.345 0.044 0.000 1.202 76 W CB 0.653 30.169 29.460 0.092 0.000 1.251 76 W HN 0.334 nan 8.180 nan 0.000 0.511 77 M N 3.569 123.233 119.600 0.106 0.000 2.142 77 M HA 0.214 4.694 4.480 -0.000 0.000 0.299 77 M C -0.866 175.352 176.300 -0.138 0.000 0.960 77 M CA -0.827 54.474 55.300 0.002 0.000 0.920 77 M CB 1.284 33.835 32.600 -0.083 0.000 1.541 77 M HN 0.368 nan 8.290 nan 0.000 0.429 78 Y N 3.278 123.522 120.300 -0.093 0.000 2.610 78 Y HA 0.012 4.562 4.550 -0.000 0.000 0.332 78 Y C 0.348 176.174 175.900 -0.124 0.000 1.201 78 Y CA 1.319 59.369 58.100 -0.084 0.000 1.465 78 Y CB 0.432 38.897 38.460 0.008 0.000 1.283 78 Y HN 0.728 nan 8.280 nan 0.000 0.563 79 H N 3.225 121.861 119.070 -0.724 0.000 2.067 79 H HA 0.542 5.098 4.556 -0.000 0.000 0.220 79 H C -0.323 174.524 175.328 -0.800 0.000 0.883 79 H CA 0.654 56.365 56.048 -0.563 0.000 1.042 79 H CB 0.255 29.793 29.762 -0.374 0.000 1.305 79 H HN 0.571 nan 8.280 nan 0.000 0.430 80 A N -0.391 121.953 122.820 -0.793 0.000 2.609 80 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 80 A C 0.331 177.773 177.584 -0.237 0.000 1.096 80 A CA 0.005 51.832 52.037 -0.350 0.000 0.684 80 A CB 1.071 20.035 19.000 -0.060 0.000 1.282 80 A HN 0.700 nan 8.150 nan 0.000 0.412 81 G N 0.263 108.985 108.800 -0.130 0.000 2.553 81 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.242 81 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.242 81 G C -0.550 174.249 174.900 -0.169 0.000 1.277 81 G CA 0.120 44.866 45.100 -0.589 0.000 0.910 81 G HN 1.026 nan 8.290 nan 0.000 0.576 82 D N 2.927 123.178 120.400 -0.248 0.000 2.361 82 D HA 0.426 5.066 4.640 -0.000 0.000 0.239 82 D C -1.715 174.641 176.300 0.093 0.000 1.200 82 D CA -0.104 53.866 54.000 -0.051 0.000 0.915 82 D CB 0.425 41.187 40.800 -0.064 0.000 1.170 82 D HN 0.332 nan 8.370 nan 0.000 0.444 83 P HA 0.053 nan 4.420 nan 0.000 0.271 83 P C -0.305 177.034 177.300 0.065 0.000 1.216 83 P CA -0.504 62.623 63.100 0.043 0.000 0.776 83 P CB 0.614 32.268 31.700 -0.077 0.000 0.881 84 L N 3.045 124.335 121.223 0.111 0.000 2.278 84 L HA 0.233 4.573 4.340 -0.000 0.000 0.287 84 L C 0.488 177.340 176.870 -0.030 0.000 1.072 84 L CA -0.180 54.716 54.840 0.093 0.000 0.819 84 L CB 0.262 42.437 42.059 0.194 0.000 1.176 84 L HN 0.358 nan 8.230 nan 0.000 0.435 85 Q N 5.017 124.786 119.800 -0.051 0.000 2.307 85 Q HA 0.330 4.670 4.340 -0.000 0.000 0.259 85 Q C -1.360 174.492 176.000 -0.248 0.000 0.998 85 Q CA -0.217 55.475 55.803 -0.184 0.000 0.923 85 Q CB 0.646 29.282 28.738 -0.170 0.000 1.196 85 Q HN 0.733 nan 8.270 nan 0.000 0.416 86 L N 5.469 126.469 121.223 -0.371 0.000 2.264 86 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 86 L C -0.237 176.430 176.870 -0.339 0.000 1.044 86 L CA -0.594 54.031 54.840 -0.359 0.000 0.807 86 L CB 0.770 42.525 42.059 -0.507 0.000 1.192 86 L HN 0.668 nan 8.230 nan 0.000 0.425 87 H N 4.132 123.185 119.070 -0.028 0.000 2.597 87 H HA 0.350 4.906 4.556 -0.000 0.000 0.303 87 H C -0.819 174.620 175.328 0.185 0.000 1.057 87 H CA -0.515 55.629 56.048 0.160 0.000 1.261 87 H CB 1.791 31.654 29.762 0.169 0.000 1.397 87 H HN 0.215 nan 8.280 nan 0.000 0.461 88 V N 6.382 126.474 119.914 0.297 0.000 2.447 88 V HA 0.208 4.328 4.120 -0.000 0.000 0.292 88 V C 0.227 176.446 176.094 0.209 0.000 1.021 88 V CA -0.567 61.849 62.300 0.193 0.000 0.850 88 V CB 1.668 33.523 31.823 0.054 0.000 1.005 88 V HN 0.628 nan 8.190 nan 0.000 0.426 89 I N 6.019 126.667 120.570 0.130 0.000 2.291 89 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 89 I C -0.044 176.136 176.117 0.104 0.000 1.050 89 I CA -0.273 61.050 61.300 0.038 0.000 1.245 89 I CB 0.923 38.835 38.000 -0.146 0.000 1.405 89 I HN 0.374 nan 8.210 nan 0.000 0.478 90 L N 6.292 127.531 121.223 0.027 0.000 2.436 90 L HA 0.194 4.534 4.340 -0.000 0.000 0.265 90 L C 1.595 178.310 176.870 -0.259 0.000 1.168 90 L CA -0.053 54.755 54.840 -0.054 0.000 0.815 90 L CB 0.752 42.778 42.059 -0.055 0.000 1.109 90 L HN 0.611 nan 8.230 nan 0.000 0.462 91 K N 0.603 120.774 120.400 -0.382 0.000 2.001 91 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 91 K C -0.217 176.118 176.600 -0.442 0.000 1.048 91 K CA 1.390 57.234 56.287 -0.738 0.000 0.932 91 K CB 0.270 32.499 32.500 -0.452 0.000 0.715 91 K HN 0.753 nan 8.250 nan 0.000 0.437 92 D N -1.311 118.948 120.400 -0.235 0.000 2.687 92 D HA 0.224 4.863 4.640 -0.000 0.000 0.264 92 D C -2.634 173.607 176.300 -0.099 0.000 1.091 92 D CA -1.831 52.084 54.000 -0.143 0.000 1.123 92 D CB 0.470 41.210 40.800 -0.100 0.000 1.407 92 D HN -0.195 nan 8.370 nan 0.000 0.591 93 P HA 0.049 nan 4.420 nan 0.000 0.254 93 P C -0.584 176.687 177.300 -0.049 0.000 1.467 93 P CA 0.535 63.607 63.100 -0.047 0.000 1.281 93 P CB -0.115 31.564 31.700 -0.034 0.000 1.754 94 Q N 0.286 120.052 119.800 -0.057 0.000 2.172 94 Q HA 0.059 4.399 4.340 -0.000 0.000 0.217 94 Q C 0.733 176.694 176.000 -0.065 0.000 0.832 94 Q CA -0.152 55.615 55.803 -0.060 0.000 1.010 94 Q CB 0.438 29.135 28.738 -0.069 0.000 1.133 94 Q HN 0.307 nan 8.270 nan 0.000 0.489 95 D N 1.132 121.498 120.400 -0.057 0.000 2.269 95 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 95 D C 1.394 177.656 176.300 -0.064 0.000 0.963 95 D CA 0.876 54.834 54.000 -0.071 0.000 0.864 95 D CB 0.516 41.293 40.800 -0.038 0.000 0.936 95 D HN 0.252 nan 8.370 nan 0.000 0.505 96 E N 0.900 121.071 120.200 -0.047 0.000 2.106 96 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 96 E C 1.500 178.075 176.600 -0.041 0.000 0.984 96 E CA 0.646 57.022 56.400 -0.040 0.000 0.806 96 E CB -0.238 29.443 29.700 -0.032 0.000 0.750 96 E HN 0.364 nan 8.360 nan 0.000 0.458 97 D N 1.183 121.557 120.400 -0.044 0.000 2.264 97 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 97 D C 0.994 177.268 176.300 -0.045 0.000 0.966 97 D CA 0.493 54.469 54.000 -0.040 0.000 0.864 97 D CB 0.162 40.940 40.800 -0.038 0.000 0.933 97 D HN 0.180 nan 8.370 nan 0.000 0.499 118 P HA 0.412 nan 4.420 nan 0.000 0.269 118 P C -0.852 176.454 177.300 0.009 0.000 1.215 118 P CA -0.133 62.986 63.100 0.033 0.000 0.780 118 P CB 0.847 32.571 31.700 0.041 0.000 0.898 119 K N 0.872 121.293 120.400 0.035 0.000 2.295 119 K HA 0.285 4.605 4.320 -0.000 0.000 0.239 119 K C -0.148 176.444 176.600 -0.013 0.000 0.991 119 K CA -0.898 55.342 56.287 -0.078 0.000 0.845 119 K CB 0.534 32.980 32.500 -0.089 0.000 1.197 119 K HN 0.410 nan 8.250 nan 0.000 0.441 120 Y N -0.260 119.981 120.300 -0.098 0.000 4.324 120 Y HA -0.292 4.258 4.550 -0.000 0.000 0.224 120 Y C 1.311 177.207 175.900 -0.007 0.000 1.113 120 Y CA 0.703 58.667 58.100 -0.227 0.000 1.887 120 Y CB -2.223 35.784 38.460 -0.756 0.000 1.602 120 Y HN 0.617 nan 8.280 nan 0.000 0.654 121 Q N -0.741 119.131 119.800 0.119 0.000 2.123 121 Q HA 0.025 4.365 4.340 -0.000 0.000 0.199 121 Q C 0.496 176.639 176.000 0.240 0.000 0.966 121 Q CA 1.293 57.201 55.803 0.175 0.000 0.845 121 Q CB 0.272 29.055 28.738 0.075 0.000 0.907 121 Q HN 0.258 nan 8.270 nan 0.000 0.439 122 V N 1.327 121.315 119.914 0.122 0.000 2.394 122 V HA 0.111 4.231 4.120 -0.000 0.000 0.282 122 V C -0.910 175.238 176.094 0.089 0.000 1.031 122 V CA -0.661 61.700 62.300 0.103 0.000 0.881 122 V CB 0.797 32.640 31.823 0.034 0.000 0.982 122 V HN 0.127 nan 8.190 nan 0.000 0.451 123 Y N 6.368 126.630 120.300 -0.064 0.000 2.334 123 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 123 Y C 0.066 175.918 175.900 -0.081 0.000 0.960 123 Y CA -1.361 56.654 58.100 -0.141 0.000 1.164 123 Y CB 0.828 39.169 38.460 -0.200 0.000 1.155 123 Y HN 0.545 nan 8.280 nan 0.000 0.478 124 R N 5.657 126.016 120.500 -0.235 0.000 2.514 124 R HA 0.447 4.787 4.340 -0.000 0.000 0.301 124 R C -0.733 175.227 176.300 -0.567 0.000 0.962 124 R CA -1.062 54.803 56.100 -0.392 0.000 0.882 124 R CB 2.267 32.454 30.300 -0.189 0.000 1.143 124 R HN 0.720 nan 8.270 nan 0.000 0.452 125 R N 2.448 122.570 120.500 -0.629 0.000 2.338 125 R HA 0.407 4.747 4.340 -0.000 0.000 0.317 125 R C -1.174 174.858 176.300 -0.447 0.000 0.968 125 R CA -0.446 55.327 56.100 -0.544 0.000 0.849 125 R CB 1.087 31.076 30.300 -0.519 0.000 1.128 125 R HN 0.347 nan 8.270 nan 0.000 0.448 126 V N 5.757 125.378 119.914 -0.488 0.000 2.588 126 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 126 V C -0.160 175.688 176.094 -0.410 0.000 1.042 126 V CA -0.951 61.041 62.300 -0.513 0.000 0.877 126 V CB 1.830 33.111 31.823 -0.903 0.000 0.996 126 V HN 0.686 nan 8.190 nan 0.000 0.425 127 L N 4.104 125.146 121.223 -0.302 0.000 2.275 127 L HA 0.537 4.877 4.340 -0.000 0.000 0.288 127 L C -0.455 176.308 176.870 -0.178 0.000 1.046 127 L CA -0.669 54.042 54.840 -0.216 0.000 0.805 127 L CB 1.812 43.769 42.059 -0.170 0.000 1.193 127 L HN 0.424 nan 8.230 nan 0.000 0.426 128 V N 3.378 123.227 119.914 -0.109 0.000 2.333 128 V HA 0.785 4.904 4.120 -0.000 0.000 0.274 128 V C 0.512 176.588 176.094 -0.030 0.000 1.028 128 V CA -0.047 62.247 62.300 -0.011 0.000 0.851 128 V CB 0.872 32.764 31.823 0.115 0.000 1.000 128 V HN 0.978 nan 8.190 nan 0.000 0.456 129 G N 3.288 111.953 108.800 -0.225 0.000 2.488 129 G HA2 0.559 4.519 3.960 -0.000 0.000 0.301 129 G HA3 0.559 4.519 3.960 -0.000 0.000 0.301 129 G C 0.009 174.503 174.900 -0.677 0.000 1.339 129 G CA 0.126 44.773 45.100 -0.756 0.000 0.803 129 G HN 0.712 nan 8.290 nan 0.000 0.482 130 A N -0.714 121.611 122.820 -0.825 0.000 2.267 130 A HA 0.329 4.649 4.320 -0.000 0.000 0.213 130 A C 1.325 178.790 177.584 -0.198 0.000 1.192 130 A CA 0.109 51.923 52.037 -0.372 0.000 0.851 130 A CB -0.000 18.863 19.000 -0.228 0.000 0.881 130 A HN 0.412 nan 8.150 nan 0.000 0.494 131 R N 0.884 121.259 120.500 -0.208 0.000 4.556 131 R HA 0.150 4.490 4.340 -0.000 0.000 0.197 131 R C 1.304 177.543 176.300 -0.103 0.000 1.791 131 R CA 0.297 56.322 56.100 -0.125 0.000 1.526 131 R CB -0.218 30.013 30.300 -0.115 0.000 1.410 131 R HN 0.389 nan 8.270 nan 0.000 0.826 132 V N -0.943 118.919 119.914 -0.086 0.000 2.546 132 V HA -0.301 3.819 4.120 -0.000 0.000 0.254 132 V C 2.155 178.217 176.094 -0.054 0.000 1.076 132 V CA 1.993 64.254 62.300 -0.065 0.000 1.087 132 V CB -0.390 31.407 31.823 -0.043 0.000 0.674 132 V HN 0.568 nan 8.190 nan 0.000 0.470 133 E N 1.779 121.949 120.200 -0.049 0.000 2.268 133 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 133 E C 1.928 178.501 176.600 -0.046 0.000 0.995 133 E CA 1.288 57.664 56.400 -0.041 0.000 0.836 133 E CB -0.399 29.281 29.700 -0.034 0.000 0.763 133 E HN 0.685 nan 8.360 nan 0.000 0.491 134 R N -0.138 120.327 120.500 -0.058 0.000 2.388 134 R HA 0.185 4.524 4.340 -0.000 0.000 0.247 134 R C 0.751 177.008 176.300 -0.072 0.000 0.931 134 R CA 0.426 56.489 56.100 -0.062 0.000 1.082 134 R CB 0.606 30.866 30.300 -0.067 0.000 1.135 134 R HN 0.413 nan 8.270 nan 0.000 0.525 135 G N 1.107 109.864 108.800 -0.072 0.000 2.176 135 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 135 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 135 G C -0.077 174.767 174.900 -0.095 0.000 0.986 135 G CA -0.331 44.722 45.100 -0.078 0.000 0.643 135 G HN 0.378 nan 8.290 nan 0.000 0.522 136 E N -0.038 120.099 120.200 -0.105 0.000 2.390 136 E HA 0.560 4.910 4.350 -0.000 0.000 0.261 136 E C 0.205 176.744 176.600 -0.101 0.000 1.076 136 E CA -0.056 56.268 56.400 -0.127 0.000 0.905 136 E CB 0.885 30.486 29.700 -0.165 0.000 0.984 136 E HN 0.323 nan 8.360 nan 0.000 0.427 137 L N 3.326 124.496 121.223 -0.088 0.000 2.356 137 L HA 0.224 4.564 4.340 -0.000 0.000 0.277 137 L C 1.050 177.919 176.870 -0.001 0.000 0.996 137 L CA -0.465 54.359 54.840 -0.026 0.000 0.822 137 L CB 1.228 43.300 42.059 0.020 0.000 1.256 137 L HN 0.556 nan 8.230 nan 0.000 0.413 138 L N 1.447 122.680 121.223 0.017 0.000 2.131 138 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 138 L C 0.920 177.864 176.870 0.123 0.000 1.092 138 L CA 1.454 56.335 54.840 0.069 0.000 0.759 138 L CB -0.052 42.049 42.059 0.071 0.000 0.903 138 L HN 0.656 nan 8.230 nan 0.000 0.435 139 Q N -1.014 118.855 119.800 0.115 0.000 2.323 139 Q HA 0.318 4.657 4.340 -0.000 0.000 0.271 139 Q C -1.885 174.234 176.000 0.198 0.000 1.048 139 Q CA -0.595 55.291 55.803 0.138 0.000 0.792 139 Q CB 2.306 31.093 28.738 0.082 0.000 1.280 139 Q HN 0.038 nan 8.270 nan 0.000 0.441 140 Y N 0.852 121.202 120.300 0.084 0.000 2.544 140 Y HA 0.458 5.008 4.550 -0.000 0.000 0.342 140 Y C -1.544 174.417 175.900 0.101 0.000 1.062 140 Y CA -0.370 57.760 58.100 0.050 0.000 1.023 140 Y CB 2.561 41.016 38.460 -0.008 0.000 1.308 140 Y HN 0.546 nan 8.280 nan 0.000 0.457 141 T N 5.038 119.191 114.554 -0.667 0.000 2.786 141 T HA 0.404 4.754 4.350 -0.000 0.000 0.283 141 T C -1.220 173.146 174.700 -0.557 0.000 0.992 141 T CA -0.553 61.313 62.100 -0.390 0.000 0.954 141 T CB 0.964 69.656 68.868 -0.294 0.000 0.934 141 T HN 0.417 nan 8.240 nan 0.000 0.440 142 V N 7.243 127.038 119.914 -0.199 0.000 2.389 142 V HA 0.246 4.366 4.120 -0.000 0.000 0.264 142 V C -2.072 173.879 176.094 -0.239 0.000 1.049 142 V CA -1.893 60.255 62.300 -0.254 0.000 0.932 142 V CB 0.450 31.933 31.823 -0.566 0.000 1.011 142 V HN 0.669 nan 8.190 nan 0.000 0.475 143 P HA 0.150 nan 4.420 nan 0.000 0.271 143 P C 0.495 177.754 177.300 -0.068 0.000 1.216 143 P CA 0.151 63.182 63.100 -0.115 0.000 0.776 143 P CB 0.560 32.202 31.700 -0.097 0.000 0.881 144 G N 1.716 110.504 108.800 -0.020 0.000 2.265 144 G HA2 0.295 4.255 3.960 -0.000 0.000 0.240 144 G HA3 0.295 4.255 3.960 -0.000 0.000 0.240 144 G C 1.048 175.983 174.900 0.058 0.000 1.270 144 G CA 0.396 45.520 45.100 0.041 0.000 0.901 144 G HN 0.861 nan 8.290 nan 0.000 0.507 145 G N 0.781 109.657 108.800 0.127 0.000 2.232 145 G HA2 0.158 4.118 3.960 -0.000 0.000 0.226 145 G HA3 0.158 4.118 3.960 -0.000 0.000 0.226 145 G C 0.759 175.810 174.900 0.252 0.000 0.996 145 G CA 0.502 45.703 45.100 0.168 0.000 0.626 145 G HN 1.991 nan 8.290 nan 0.000 0.509 146 A N 0.402 123.341 122.820 0.198 0.000 2.462 146 A HA 0.653 4.973 4.320 -0.000 0.000 0.243 146 A C 0.433 178.264 177.584 0.411 0.000 1.076 146 A CA 0.188 52.374 52.037 0.249 0.000 0.773 146 A CB 0.161 19.211 19.000 0.082 0.000 1.010 146 A HN 0.791 nan 8.150 nan 0.000 0.493 147 I N 3.004 123.771 120.570 0.328 0.000 2.312 147 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 147 I C -0.406 175.855 176.117 0.239 0.000 1.031 147 I CA 0.096 61.497 61.300 0.169 0.000 1.293 147 I CB 0.183 38.065 38.000 -0.196 0.000 1.403 147 I HN 0.651 nan 8.210 nan 0.000 0.484 148 F N 4.089 124.006 119.950 -0.056 0.000 2.662 148 F HA 0.987 5.514 4.527 -0.000 0.000 0.312 148 F C -0.255 175.582 175.800 0.061 0.000 1.113 148 F CA -0.952 57.032 58.000 -0.027 0.000 0.951 148 F CB 1.300 40.273 39.000 -0.047 0.000 1.344 148 F HN 0.439 nan 8.300 nan 0.000 0.462 149 G N -0.208 108.710 108.800 0.196 0.000 2.687 149 G HA2 0.647 4.607 3.960 -0.000 0.000 0.291 149 G HA3 0.647 4.607 3.960 -0.000 0.000 0.291 149 G C -2.002 172.993 174.900 0.158 0.000 1.420 149 G CA -0.561 44.617 45.100 0.130 0.000 0.796 149 G HN 1.463 nan 8.290 nan 0.000 0.485 150 S N -1.092 114.680 115.700 0.121 0.000 2.546 150 S HA 0.824 5.294 4.470 -0.000 0.000 0.272 150 S C -0.443 174.261 174.600 0.173 0.000 1.140 150 S CA 0.258 58.548 58.200 0.150 0.000 0.920 150 S CB 1.600 64.841 63.200 0.069 0.000 1.083 150 S HN 1.961 nan 8.310 nan 0.000 0.476 151 S N 1.453 117.281 115.700 0.214 0.000 2.667 151 S HA 0.911 5.381 4.470 -0.000 0.000 0.292 151 S C -1.030 173.654 174.600 0.141 0.000 1.126 151 S CA -0.811 57.484 58.200 0.159 0.000 0.881 151 S CB 1.311 64.606 63.200 0.158 0.000 1.132 151 S HN 1.131 nan 8.310 nan 0.000 0.492 152 V N 0.754 120.735 119.914 0.111 0.000 2.735 152 V HA 0.813 4.933 4.120 -0.000 0.000 0.310 152 V C 0.428 176.563 176.094 0.069 0.000 1.061 152 V CA -0.782 61.570 62.300 0.087 0.000 0.913 152 V CB 1.523 33.403 31.823 0.095 0.000 1.005 152 V HN 1.300 nan 8.190 nan 0.000 0.428 153 A N 2.473 125.322 122.820 0.048 0.000 2.425 153 A HA 0.643 4.963 4.320 -0.000 0.000 0.249 153 A C 1.375 178.984 177.584 0.041 0.000 1.084 153 A CA 0.456 52.516 52.037 0.040 0.000 0.781 153 A CB 0.621 19.634 19.000 0.021 0.000 1.019 153 A HN 1.456 nan 8.150 nan 0.000 0.490 154 A N 1.703 124.548 122.820 0.041 0.000 1.929 154 A HA 0.403 4.723 4.320 -0.000 0.000 0.216 154 A C 1.147 178.751 177.584 0.034 0.000 1.176 154 A CA 2.145 54.207 52.037 0.042 0.000 0.628 154 A CB -0.724 18.300 19.000 0.041 0.000 0.816 154 A HN 1.337 nan 8.150 nan 0.000 0.444 155 D N -3.774 116.642 120.400 0.026 0.000 2.744 155 D HA 0.609 5.249 4.640 -0.000 0.000 0.304 155 D C 0.436 176.743 176.300 0.012 0.000 1.179 155 D CA -0.021 53.991 54.000 0.020 0.000 1.024 155 D CB 0.203 41.015 40.800 0.019 0.000 1.453 155 D HN 1.747 nan 8.370 nan 0.000 0.529 156 G N -2.183 106.622 108.800 0.008 0.000 2.698 156 G HA2 0.372 4.332 3.960 -0.000 0.000 0.225 156 G HA3 0.372 4.332 3.960 -0.000 0.000 0.225 156 G C 1.121 176.019 174.900 -0.004 0.000 1.345 156 G CA 0.945 46.046 45.100 0.002 0.000 0.871 156 G HN 1.978 nan 8.290 nan 0.000 0.540 157 A N -1.208 121.606 122.820 -0.010 0.000 2.206 157 A HA 0.326 4.646 4.320 -0.000 0.000 0.211 157 A C 1.555 179.125 177.584 -0.023 0.000 1.158 157 A CA 2.129 54.156 52.037 -0.016 0.000 0.761 157 A CB -0.109 18.880 19.000 -0.019 0.000 0.801 157 A HN 0.550 nan 8.150 nan 0.000 0.473 158 D N -0.941 119.447 120.400 -0.021 0.000 2.398 158 D HA 0.214 4.853 4.640 -0.000 0.000 0.210 158 D C 0.820 177.111 176.300 -0.015 0.000 1.094 158 D CA 0.826 54.810 54.000 -0.026 0.000 0.839 158 D CB 0.586 41.367 40.800 -0.031 0.000 0.963 158 D HN 0.323 nan 8.370 nan 0.000 0.506 159 G N 0.064 108.860 108.800 -0.007 0.000 4.729 159 G HA2 0.399 4.359 3.960 -0.000 0.000 0.258 159 G HA3 0.399 4.359 3.960 -0.000 0.000 0.258 159 G C 0.573 175.476 174.900 0.005 0.000 1.188 159 G CA -0.147 44.955 45.100 0.002 0.000 0.866 159 G HN 0.136 nan 8.290 nan 0.000 0.562 160 Q N -0.713 119.083 119.800 -0.006 0.000 2.378 160 Q HA 0.644 4.984 4.340 -0.000 0.000 0.229 160 Q C 2.217 178.218 176.000 0.003 0.000 0.882 160 Q CA 1.446 57.250 55.803 0.001 0.000 0.936 160 Q CB 0.356 29.093 28.738 -0.002 0.000 1.092 160 Q HN 0.793 nan 8.270 nan 0.000 0.535 161 A N -0.774 122.027 122.820 -0.033 0.000 2.044 161 A HA 0.491 4.811 4.320 -0.000 0.000 0.213 161 A C 2.124 179.724 177.584 0.026 0.000 1.169 161 A CA 1.432 53.430 52.037 -0.065 0.000 0.724 161 A CB -0.096 18.740 19.000 -0.273 0.000 0.840 161 A HN 1.652 nan 8.150 nan 0.000 0.463 162 G N -2.187 106.633 108.800 0.034 0.000 2.141 162 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 162 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 162 G C 0.047 175.095 174.900 0.248 0.000 0.982 162 G CA 0.919 46.102 45.100 0.137 0.000 0.662 162 G HN 1.920 nan 8.290 nan 0.000 0.527 163 Y N -2.565 117.782 120.300 0.078 0.000 2.741 163 Y HA 0.760 5.310 4.550 -0.000 0.000 0.339 163 Y C -0.717 175.230 175.900 0.078 0.000 1.226 163 Y CA -0.924 57.219 58.100 0.072 0.000 1.072 163 Y CB 0.691 39.192 38.460 0.069 0.000 1.331 163 Y HN 0.745 nan 8.280 nan 0.000 0.453 164 S N 1.695 117.508 115.700 0.188 0.000 2.571 164 S HA 0.725 5.195 4.470 -0.000 0.000 0.284 164 S C -2.282 172.440 174.600 0.203 0.000 1.128 164 S CA -0.547 57.724 58.200 0.117 0.000 0.970 164 S CB 1.260 64.554 63.200 0.157 0.000 1.039 164 S HN 0.945 nan 8.310 nan 0.000 0.485 165 L N 6.571 127.841 121.223 0.079 0.000 2.341 165 L HA 0.916 5.256 4.340 -0.000 0.000 0.278 165 L C -0.732 176.092 176.870 -0.077 0.000 1.005 165 L CA -0.411 54.399 54.840 -0.049 0.000 0.818 165 L CB 1.711 43.544 42.059 -0.376 0.000 1.259 165 L HN 0.628 nan 8.230 nan 0.000 0.418 166 V N 0.548 120.503 119.914 0.068 0.000 3.182 166 V HA 0.777 4.896 4.120 -0.000 0.000 0.308 166 V C -0.605 175.539 176.094 0.084 0.000 1.240 166 V CA -0.588 61.700 62.300 -0.020 0.000 1.063 166 V CB 1.865 33.810 31.823 0.204 0.000 1.076 166 V HN 0.739 nan 8.190 nan 0.000 0.446 167 S N 0.027 115.654 115.700 -0.122 0.000 2.472 167 S HA 0.733 5.203 4.470 -0.000 0.000 0.303 167 S C -0.605 173.886 174.600 -0.182 0.000 1.099 167 S CA -0.386 57.809 58.200 -0.007 0.000 1.077 167 S CB 1.151 64.418 63.200 0.112 0.000 1.031 167 S HN 0.997 nan 8.310 nan 0.000 0.487 168 C N 3.433 122.567 119.300 -0.277 0.000 2.417 168 C HA 0.634 5.094 4.460 -0.000 0.000 0.324 168 C C -0.208 174.621 174.990 -0.268 0.000 1.240 168 C CA -0.833 57.897 59.018 -0.481 0.000 1.632 168 C CB -0.075 27.166 27.740 -0.831 0.000 2.241 168 C HN 0.738 nan 8.230 nan 0.000 0.499 169 I N 3.029 123.474 120.570 -0.209 0.000 2.439 169 I HA 0.311 4.481 4.170 -0.000 0.000 0.285 169 I C -0.636 175.461 176.117 -0.033 0.000 1.021 169 I CA -0.310 60.947 61.300 -0.072 0.000 1.091 169 I CB 1.506 39.477 38.000 -0.049 0.000 1.242 169 I HN 0.338 nan 8.210 nan 0.000 0.439 170 V N 4.983 124.918 119.914 0.035 0.000 2.432 170 V HA 0.377 4.497 4.120 -0.000 0.000 0.275 170 V C 0.220 176.395 176.094 0.136 0.000 1.043 170 V CA -0.173 62.185 62.300 0.097 0.000 0.925 170 V CB 1.438 33.372 31.823 0.185 0.000 0.985 170 V HN 0.782 nan 8.190 nan 0.000 0.466 171 S N 6.345 122.111 115.700 0.110 0.000 2.720 171 S HA 0.581 5.051 4.470 -0.000 0.000 0.278 171 S C -2.757 171.893 174.600 0.084 0.000 1.172 171 S CA -1.098 57.176 58.200 0.123 0.000 1.019 171 S CB 1.891 65.164 63.200 0.122 0.000 1.049 171 S HN 0.526 nan 8.310 nan 0.000 0.483 172 P HA 0.192 nan 4.420 nan 0.000 0.269 172 P C 0.470 177.835 177.300 0.107 0.000 1.211 172 P CA 0.043 63.197 63.100 0.090 0.000 0.781 172 P CB 0.250 31.982 31.700 0.053 0.000 0.877 173 G N 0.610 109.480 108.800 0.116 0.000 2.664 173 G HA2 0.138 4.098 3.960 -0.000 0.000 0.242 173 G HA3 0.138 4.098 3.960 -0.000 0.000 0.242 173 G C -0.798 174.192 174.900 0.151 0.000 1.225 173 G CA -0.379 44.810 45.100 0.147 0.000 0.849 173 G HN 0.421 nan 8.290 nan 0.000 0.581 174 F N 0.862 120.828 119.950 0.026 0.000 2.412 174 F HA 0.401 4.928 4.527 -0.000 0.000 0.348 174 F C 0.168 175.962 175.800 -0.010 0.000 1.102 174 F CA -0.353 57.643 58.000 -0.007 0.000 1.196 174 F CB 1.086 40.047 39.000 -0.065 0.000 1.144 174 F HN 0.346 nan 8.300 nan 0.000 0.541 175 D N 4.551 124.514 120.400 -0.728 0.000 2.934 175 D HA 0.072 4.712 4.640 -0.000 0.000 0.230 175 D C -0.047 175.797 176.300 -0.760 0.000 1.204 175 D CA -0.335 53.379 54.000 -0.476 0.000 0.873 175 D CB 1.315 42.017 40.800 -0.162 0.000 1.645 175 D HN 0.570 nan 8.370 nan 0.000 0.502 176 Y N 1.969 122.057 120.300 -0.354 0.000 2.421 176 Y HA -0.036 4.514 4.550 -0.000 0.000 0.292 176 Y C 2.412 178.278 175.900 -0.057 0.000 1.136 176 Y CA 1.011 59.007 58.100 -0.173 0.000 1.255 176 Y CB 0.127 38.582 38.460 -0.009 0.000 0.991 176 Y HN 0.330 nan 8.280 nan 0.000 0.552 177 R N -0.071 120.464 120.500 0.058 0.000 2.152 177 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 177 R C 0.416 176.723 176.300 0.012 0.000 1.117 177 R CA 1.486 57.610 56.100 0.040 0.000 0.981 177 R CB -0.117 30.192 30.300 0.014 0.000 0.870 177 R HN 0.337 nan 8.270 nan 0.000 0.451 178 D N -0.588 119.777 120.400 -0.060 0.000 2.427 178 D HA -0.007 4.633 4.640 -0.000 0.000 0.224 178 D C -0.701 175.599 176.300 0.000 0.000 1.157 178 D CA 0.098 54.068 54.000 -0.051 0.000 0.828 178 D CB 0.071 40.812 40.800 -0.099 0.000 0.974 178 D HN 0.058 nan 8.370 nan 0.000 0.498 179 F N 2.038 121.922 119.950 -0.110 0.000 2.375 179 F HA 0.294 4.820 4.527 -0.000 0.000 0.361 179 F C -0.172 175.644 175.800 0.027 0.000 1.117 179 F CA -0.960 57.040 58.000 0.001 0.000 1.037 179 F CB 1.111 40.157 39.000 0.077 0.000 1.192 179 F HN -0.303 nan 8.300 nan 0.000 0.452 180 E N 6.574 126.467 120.200 -0.511 0.000 2.151 180 E HA 0.441 4.790 4.350 -0.000 0.000 0.275 180 E C -1.590 174.448 176.600 -0.938 0.000 0.936 180 E CA -0.946 55.081 56.400 -0.620 0.000 0.777 180 E CB 1.391 30.806 29.700 -0.476 0.000 1.108 180 E HN 0.701 nan 8.360 nan 0.000 0.401 181 I N 4.441 124.535 120.570 -0.793 0.000 2.493 181 I HA 0.465 4.635 4.170 -0.000 0.000 0.298 181 I C -1.626 174.191 176.117 -0.500 0.000 0.998 181 I CA -0.485 60.507 61.300 -0.513 0.000 1.137 181 I CB 0.824 38.746 38.000 -0.130 0.000 1.310 181 I HN 0.499 nan 8.210 nan 0.000 0.445 182 F N 3.519 123.486 119.950 0.028 0.000 2.575 182 F HA 0.685 5.212 4.527 -0.000 0.000 0.330 182 F C 0.492 176.340 175.800 0.080 0.000 1.056 182 F CA -0.521 57.496 58.000 0.030 0.000 0.964 182 F CB 2.012 41.015 39.000 0.006 0.000 1.258 182 F HN 0.518 nan 8.300 nan 0.000 0.484 183 T N -2.205 112.505 114.554 0.261 0.000 2.940 183 T HA 0.316 4.666 4.350 -0.000 0.000 0.288 183 T C 0.444 175.227 174.700 0.138 0.000 1.033 183 T CA -0.695 61.513 62.100 0.178 0.000 1.033 183 T CB 1.796 70.726 68.868 0.104 0.000 1.079 183 T HN 0.674 nan 8.240 nan 0.000 0.496 184 Q N 0.617 120.479 119.800 0.103 0.000 2.030 184 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 184 Q C 2.664 178.685 176.000 0.035 0.000 0.986 184 Q CA 1.796 57.634 55.803 0.059 0.000 0.843 184 Q CB -0.656 28.113 28.738 0.052 0.000 0.904 184 Q HN 0.919 nan 8.270 nan 0.000 0.420 185 A N 1.085 123.926 122.820 0.034 0.000 1.892 185 A HA -0.340 3.979 4.320 -0.000 0.000 0.218 185 A C 2.048 179.634 177.584 0.004 0.000 1.188 185 A CA 1.990 54.036 52.037 0.015 0.000 0.631 185 A CB -0.879 18.130 19.000 0.015 0.000 0.822 185 A HN 0.494 nan 8.150 nan 0.000 0.447 186 Q N -0.389 119.425 119.800 0.023 0.000 2.014 186 Q HA -0.201 4.139 4.340 -0.000 0.000 0.207 186 Q C 2.060 178.037 176.000 -0.038 0.000 0.993 186 Q CA 2.054 57.867 55.803 0.017 0.000 0.850 186 Q CB -0.290 28.501 28.738 0.089 0.000 0.916 186 Q HN 0.676 nan 8.270 nan 0.000 0.417 187 L N -0.024 121.180 121.223 -0.032 0.000 2.093 187 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 187 L C 2.592 179.395 176.870 -0.111 0.000 1.085 187 L CA 0.566 55.341 54.840 -0.107 0.000 0.755 187 L CB -0.362 41.651 42.059 -0.075 0.000 0.904 187 L HN 0.392 nan 8.230 nan 0.000 0.435 188 M N -0.634 118.932 119.600 -0.058 0.000 2.435 188 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 188 M C 1.957 178.205 176.300 -0.087 0.000 1.065 188 M CA 1.314 56.584 55.300 -0.051 0.000 1.076 188 M CB -0.843 31.742 32.600 -0.025 0.000 1.403 188 M HN 0.237 nan 8.290 nan 0.000 0.454 189 E N -0.181 119.948 120.200 -0.118 0.000 2.216 189 E HA 0.027 4.376 4.350 -0.000 0.000 0.192 189 E C 2.090 178.560 176.600 -0.216 0.000 0.988 189 E CA 0.847 57.168 56.400 -0.131 0.000 0.834 189 E CB 0.174 29.810 29.700 -0.108 0.000 0.772 189 E HN 0.503 nan 8.360 nan 0.000 0.479 190 L N -1.263 119.726 121.223 -0.390 0.000 2.433 190 L HA 0.054 4.394 4.340 -0.000 0.000 0.200 190 L C 0.176 176.660 176.870 -0.644 0.000 1.059 190 L CA 0.334 54.753 54.840 -0.703 0.000 0.835 190 L CB 0.431 41.698 42.059 -1.319 0.000 1.076 190 L HN 0.005 nan 8.230 nan 0.000 0.481 191 Y N -0.379 119.884 120.300 -0.063 0.000 2.495 191 Y HA 0.306 4.855 4.550 -0.000 0.000 0.362 191 Y C -1.864 173.995 175.900 -0.069 0.000 0.956 191 Y CA -3.072 54.998 58.100 -0.051 0.000 1.127 191 Y CB -0.469 38.001 38.460 0.018 0.000 1.173 191 Y HN -0.005 nan 8.280 nan 0.000 0.639 192 P HA -0.172 nan 4.420 nan 0.000 0.225 192 P C 1.205 178.485 177.300 -0.034 0.000 1.156 192 P CA 1.144 64.235 63.100 -0.015 0.000 0.787 192 P CB 0.437 32.119 31.700 -0.031 0.000 0.802 193 Q N -0.332 119.411 119.800 -0.094 0.000 2.291 193 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 193 Q C 0.745 176.631 176.000 -0.189 0.000 0.976 193 Q CA 1.408 57.108 55.803 -0.172 0.000 0.875 193 Q CB -1.177 27.395 28.738 -0.276 0.000 0.927 193 Q HN 0.431 nan 8.270 nan 0.000 0.450 194 H N 0.890 119.967 119.070 0.012 0.000 2.568 194 H HA 0.202 4.758 4.556 -0.000 0.000 0.302 194 H C 1.226 176.511 175.328 -0.071 0.000 1.065 194 H CA 0.236 56.252 56.048 -0.055 0.000 1.140 194 H CB 0.256 29.952 29.762 -0.111 0.000 1.474 194 H HN 0.545 nan 8.280 nan 0.000 0.545 195 E N 1.369 121.596 120.200 0.045 0.000 2.147 195 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 195 E C 2.089 178.690 176.600 0.003 0.000 1.005 195 E CA 1.238 57.648 56.400 0.018 0.000 0.810 195 E CB 0.279 29.985 29.700 0.010 0.000 0.736 195 E HN 0.435 nan 8.360 nan 0.000 0.460 196 A N 0.718 123.544 122.820 0.010 0.000 1.845 196 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 196 A C 2.462 180.023 177.584 -0.039 0.000 1.195 196 A CA 1.550 53.590 52.037 0.006 0.000 0.616 196 A CB -1.108 17.918 19.000 0.043 0.000 0.832 196 A HN 0.292 nan 8.150 nan 0.000 0.443 197 V N 0.225 120.071 119.914 -0.114 0.000 2.332 197 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 197 V C 2.342 178.323 176.094 -0.189 0.000 1.055 197 V CA 2.327 64.478 62.300 -0.248 0.000 1.038 197 V CB -0.463 30.936 31.823 -0.707 0.000 0.651 197 V HN 0.570 nan 8.190 nan 0.000 0.450 198 I N -0.519 119.975 120.570 -0.126 0.000 2.179 198 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 198 I C 2.548 178.641 176.117 -0.041 0.000 1.088 198 I CA 1.927 63.183 61.300 -0.073 0.000 1.357 198 I CB -0.430 37.553 38.000 -0.028 0.000 1.051 198 I HN 0.239 nan 8.210 nan 0.000 0.409 199 K N 0.073 120.456 120.400 -0.027 0.000 2.283 199 K HA -0.200 4.120 4.320 -0.000 0.000 0.202 199 K C 2.094 178.685 176.600 -0.014 0.000 1.048 199 K CA 0.863 57.146 56.287 -0.006 0.000 0.948 199 K CB -0.065 32.437 32.500 0.003 0.000 0.742 199 K HN 0.398 nan 8.250 nan 0.000 0.458 200 Q N -0.177 119.593 119.800 -0.050 0.000 2.096 200 Q HA -0.043 4.297 4.340 -0.000 0.000 0.197 200 Q C 1.540 177.469 176.000 -0.118 0.000 0.964 200 Q CA 0.935 56.693 55.803 -0.076 0.000 0.838 200 Q CB 0.391 29.067 28.738 -0.103 0.000 0.906 200 Q HN 0.152 nan 8.270 nan 0.000 0.444 201 M N -0.704 118.807 119.600 -0.148 0.000 2.379 201 M HA 0.345 4.825 4.480 -0.000 0.000 0.265 201 M C 0.204 176.470 176.300 -0.057 0.000 1.095 201 M CA 0.068 55.248 55.300 -0.200 0.000 1.075 201 M CB 0.595 33.017 32.600 -0.297 0.000 1.443 201 M HN 0.060 nan 8.290 nan 0.000 0.519 202 A N 0.191 123.023 122.820 0.020 0.000 2.310 202 A HA 0.503 4.823 4.320 -0.000 0.000 0.299 202 A C -0.966 176.715 177.584 0.162 0.000 1.147 202 A CA -0.409 51.691 52.037 0.104 0.000 0.818 202 A CB 0.110 19.161 19.000 0.086 0.000 1.096 202 A HN 0.260 nan 8.150 nan 0.000 0.495 203 Y N 0.684 121.051 120.300 0.111 0.000 2.811 203 Y HA 0.308 4.858 4.550 -0.000 0.000 0.334 203 Y C 1.272 177.169 175.900 -0.005 0.000 1.247 203 Y CA 1.581 59.641 58.100 -0.067 0.000 1.526 203 Y CB 0.147 38.507 38.460 -0.166 0.000 1.284 203 Y HN 0.916 nan 8.280 nan 0.000 0.586 204 E N 0.000 120.315 120.200 0.192 0.000 2.725 204 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 204 E CA 0.000 56.463 56.400 0.105 0.000 0.976 204 E CB 0.000 29.748 29.700 0.080 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440