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 1t3h_1_C DATA FIRST_RESID 2 DATA SEQUENCE RYIVALTGGI GSGKSTVANA FADLGINVID ADIIARQVVE PGAPALHAIA DATA SEQUENCE DHFGANXXXX XXXXXXXXXX XXXXXXXEEK NWLNALLHPL IQQETQHQIQ DATA SEQUENCE QATSPYVLWV VPLLVENSLY KKANRVLVVD VSPETQLKRT XQRDDVTREH DATA SEQUENCE VEQILAAQAT REARLAVADD VIDNNGAPDA IASDVARLHA HYLQLASQFV DATA SEQUENCE SQEKPE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.353 176.300 0.088 0.000 0.893 2 R CA 0.000 56.196 56.100 0.160 0.000 0.921 2 R CB 0.000 30.324 30.300 0.040 0.000 0.687 3 Y N 3.285 123.464 120.300 -0.201 0.000 2.402 3 Y HA 0.477 5.070 4.550 0.072 0.000 0.333 3 Y C -0.135 175.595 175.900 -0.284 0.000 1.076 3 Y CA -0.047 57.678 58.100 -0.625 0.000 1.299 3 Y CB 0.520 38.553 38.460 -0.711 0.000 1.197 3 Y HN 0.495 nan 8.280 nan 0.000 0.517 4 I N 7.306 127.519 120.570 -0.595 0.000 2.328 4 I HA 0.238 4.451 4.170 0.071 0.000 0.287 4 I C -0.963 174.893 176.117 -0.435 0.000 1.012 4 I CA -0.760 60.322 61.300 -0.364 0.000 1.195 4 I CB 1.098 38.923 38.000 -0.292 0.000 1.350 4 I HN 0.270 nan 8.210 nan 0.000 0.464 5 V N 6.390 126.150 119.914 -0.256 0.000 2.333 5 V HA 0.508 4.670 4.120 0.071 0.000 0.274 5 V C 0.563 176.581 176.094 -0.126 0.000 1.028 5 V CA -0.468 61.629 62.300 -0.339 0.000 0.851 5 V CB 1.354 32.833 31.823 -0.573 0.000 1.000 5 V HN 0.822 nan 8.190 nan 0.000 0.456 6 A N 5.829 128.608 122.820 -0.069 0.000 2.331 6 A HA 0.761 5.124 4.320 0.071 0.000 0.283 6 A C -0.775 176.757 177.584 -0.087 0.000 1.142 6 A CA -0.307 51.731 52.037 0.002 0.000 0.812 6 A CB 0.771 19.785 19.000 0.024 0.000 1.074 6 A HN 0.753 nan 8.150 nan 0.000 0.497 7 L N 2.074 123.231 121.223 -0.109 0.000 2.346 7 L HA 0.853 5.236 4.340 0.071 0.000 0.276 7 L C 0.044 176.845 176.870 -0.116 0.000 1.006 7 L CA 0.444 55.231 54.840 -0.088 0.000 0.817 7 L CB 2.087 44.110 42.059 -0.059 0.000 1.272 7 L HN 0.828 nan 8.230 nan 0.000 0.421 8 T N 2.304 116.814 114.554 -0.073 0.000 2.739 8 T HA 0.896 5.289 4.350 0.071 0.000 0.303 8 T C -1.033 173.645 174.700 -0.037 0.000 1.389 8 T CA -0.123 61.931 62.100 -0.077 0.000 1.001 8 T CB 1.479 70.290 68.868 -0.094 0.000 1.436 8 T HN 1.138 nan 8.240 nan 0.000 0.500 9 G N -0.441 108.338 108.800 -0.035 0.000 2.355 9 G HA2 0.518 4.521 3.960 0.071 0.000 0.296 9 G HA3 0.518 4.521 3.960 0.071 0.000 0.296 9 G C -0.176 174.712 174.900 -0.020 0.000 1.507 9 G CA 0.042 45.132 45.100 -0.018 0.000 0.823 9 G HN 0.942 nan 8.290 nan 0.000 0.569 10 G N -0.850 107.942 108.800 -0.014 0.000 2.653 10 G HA2 0.455 4.457 3.960 0.071 0.000 0.265 10 G HA3 0.455 4.457 3.960 0.071 0.000 0.265 10 G C 0.377 175.271 174.900 -0.011 0.000 1.237 10 G CA -0.573 44.519 45.100 -0.014 0.000 0.946 10 G HN 0.769 nan 8.290 nan 0.000 0.522 11 I N 0.905 121.469 120.570 -0.011 0.000 2.668 11 I HA 0.272 4.484 4.170 0.071 0.000 0.285 11 I C 1.490 177.607 176.117 0.000 0.000 1.168 11 I CA 1.901 63.197 61.300 -0.007 0.000 1.424 11 I CB 0.144 38.138 38.000 -0.010 0.000 1.377 11 I HN 1.161 nan 8.210 nan 0.000 0.560 12 G N 4.525 113.328 108.800 0.005 0.000 2.136 12 G HA2 -0.290 3.712 3.960 0.071 0.000 0.242 12 G HA3 -0.290 3.712 3.960 0.071 0.000 0.242 12 G C 0.801 175.707 174.900 0.010 0.000 0.989 12 G CA 0.650 45.755 45.100 0.009 0.000 0.682 12 G HN 0.823 nan 8.290 nan 0.000 0.522 13 S N -0.575 115.130 115.700 0.009 0.000 2.527 13 S HA 0.408 4.920 4.470 0.071 0.000 0.222 13 S C 2.017 176.628 174.600 0.019 0.000 0.985 13 S CA 1.117 59.324 58.200 0.012 0.000 0.921 13 S CB 0.271 63.477 63.200 0.009 0.000 0.772 13 S HN 2.320 nan 8.310 nan 0.000 0.529 14 G N 1.715 110.526 108.800 0.019 0.000 2.204 14 G HA2 -0.261 3.742 3.960 0.071 0.000 0.244 14 G HA3 -0.261 3.742 3.960 0.071 0.000 0.244 14 G C 0.523 175.444 174.900 0.034 0.000 1.062 14 G CA 0.345 45.460 45.100 0.025 0.000 0.798 14 G HN 0.485 nan 8.290 nan 0.000 0.496 15 K N 0.484 120.901 120.400 0.029 0.000 2.032 15 K HA -0.149 4.213 4.320 0.071 0.000 0.209 15 K C 2.963 179.592 176.600 0.049 0.000 1.048 15 K CA 2.031 58.339 56.287 0.035 0.000 0.927 15 K CB -0.243 32.263 32.500 0.011 0.000 0.712 15 K HN 0.702 nan 8.250 nan 0.000 0.441 16 S N 0.354 116.076 115.700 0.037 0.000 2.370 16 S HA -0.187 4.325 4.470 0.071 0.000 0.226 16 S C 2.070 176.702 174.600 0.053 0.000 1.033 16 S CA 1.930 60.155 58.200 0.042 0.000 1.011 16 S CB -0.894 62.324 63.200 0.029 0.000 0.852 16 S HN 0.191 nan 8.310 nan 0.000 0.457 17 T N 2.088 116.670 114.554 0.047 0.000 2.788 17 T HA -0.004 4.388 4.350 0.071 0.000 0.268 17 T C 1.900 176.640 174.700 0.068 0.000 1.044 17 T CA 1.414 63.542 62.100 0.045 0.000 1.139 17 T CB -0.522 68.366 68.868 0.033 0.000 0.867 17 T HN 0.324 nan 8.240 nan 0.000 0.454 18 V N 1.552 121.526 119.914 0.101 0.000 2.379 18 V HA -0.064 4.099 4.120 0.071 0.000 0.245 18 V C 2.895 179.157 176.094 0.281 0.000 1.044 18 V CA 1.408 63.812 62.300 0.173 0.000 1.036 18 V CB -1.217 30.733 31.823 0.213 0.000 0.664 18 V HN 0.497 nan 8.190 nan 0.000 0.453 19 A N 0.670 123.620 122.820 0.217 0.000 1.883 19 A HA -0.262 4.101 4.320 0.071 0.000 0.217 19 A C 2.073 179.778 177.584 0.201 0.000 1.186 19 A CA 2.214 54.384 52.037 0.221 0.000 0.624 19 A CB -0.751 18.319 19.000 0.116 0.000 0.822 19 A HN 0.567 nan 8.150 nan 0.000 0.444 20 N N 0.364 119.136 118.700 0.120 0.000 2.149 20 N HA -0.118 4.664 4.740 0.071 0.000 0.188 20 N C 1.818 177.361 175.510 0.055 0.000 1.019 20 N CA 1.534 54.629 53.050 0.074 0.000 0.857 20 N CB -0.573 37.939 38.487 0.042 0.000 0.997 20 N HN 0.489 nan 8.380 nan 0.000 0.426 21 A N -0.178 122.666 122.820 0.040 0.000 1.933 21 A HA -0.065 4.298 4.320 0.071 0.000 0.218 21 A C 1.922 179.421 177.584 -0.142 0.000 1.175 21 A CA 0.951 52.941 52.037 -0.079 0.000 0.628 21 A CB -0.723 18.186 19.000 -0.151 0.000 0.814 21 A HN 0.212 nan 8.150 nan 0.000 0.444 22 F N -0.229 119.725 119.950 0.006 0.000 2.293 22 F HA 0.092 4.664 4.527 0.075 0.000 0.297 22 F C 2.694 178.461 175.800 -0.055 0.000 1.089 22 F CA 0.696 58.694 58.000 -0.005 0.000 1.377 22 F CB -0.294 38.767 39.000 0.102 0.000 1.051 22 F HN 0.247 nan 8.300 nan 0.000 0.511 23 A N 0.006 122.915 122.820 0.149 0.000 1.902 23 A HA -0.194 4.168 4.320 0.071 0.000 0.217 23 A C 1.874 179.463 177.584 0.008 0.000 1.181 23 A CA 2.062 54.136 52.037 0.062 0.000 0.623 23 A CB -0.762 18.271 19.000 0.055 0.000 0.818 23 A HN 0.243 nan 8.150 nan 0.000 0.443 24 D N -0.204 120.188 120.400 -0.014 0.000 2.310 24 D HA -0.044 4.639 4.640 0.071 0.000 0.212 24 D C 1.432 177.688 176.300 -0.072 0.000 0.965 24 D CA 0.665 54.641 54.000 -0.040 0.000 0.879 24 D CB -0.157 40.614 40.800 -0.048 0.000 0.921 24 D HN 0.447 nan 8.370 nan 0.000 0.510 25 L N -0.629 120.522 121.223 -0.120 0.000 2.612 25 L HA 0.186 4.569 4.340 0.071 0.000 0.230 25 L C 1.345 178.147 176.870 -0.114 0.000 1.140 25 L CA 0.260 54.974 54.840 -0.209 0.000 0.896 25 L CB 0.091 41.819 42.059 -0.552 0.000 1.065 25 L HN 0.106 nan 8.230 nan 0.000 0.447 26 G N 0.568 109.337 108.800 -0.051 0.000 2.159 26 G HA2 -0.244 3.759 3.960 0.071 0.000 0.227 26 G HA3 -0.244 3.759 3.960 0.071 0.000 0.227 26 G C -0.030 174.849 174.900 -0.035 0.000 0.986 26 G CA -0.432 44.656 45.100 -0.020 0.000 0.651 26 G HN 0.191 nan 8.290 nan 0.000 0.523 27 I N 1.385 121.926 120.570 -0.049 0.000 2.396 27 I HA 0.336 4.549 4.170 0.071 0.000 0.292 27 I C 0.474 176.553 176.117 -0.063 0.000 0.999 27 I CA -0.750 60.478 61.300 -0.120 0.000 1.310 27 I CB 1.166 39.042 38.000 -0.206 0.000 1.404 27 I HN 0.173 nan 8.210 nan 0.000 0.496 28 N N 3.866 122.517 118.700 -0.082 0.000 2.520 28 N HA 0.364 5.147 4.740 0.071 0.000 0.273 28 N C -1.135 174.362 175.510 -0.022 0.000 1.155 28 N CA -0.307 52.719 53.050 -0.041 0.000 0.967 28 N CB 1.025 39.484 38.487 -0.046 0.000 1.092 28 N HN 0.223 nan 8.380 nan 0.000 0.457 29 V N 3.751 123.671 119.914 0.010 0.000 2.398 29 V HA 0.338 4.501 4.120 0.071 0.000 0.286 29 V C -0.175 175.951 176.094 0.054 0.000 1.026 29 V CA -0.692 61.631 62.300 0.038 0.000 0.868 29 V CB 1.119 32.973 31.823 0.052 0.000 0.982 29 V HN 0.556 nan 8.190 nan 0.000 0.443 30 I N 3.553 124.180 120.570 0.096 0.000 2.337 30 I HA 0.333 4.546 4.170 0.071 0.000 0.285 30 I C -0.189 176.062 176.117 0.224 0.000 1.041 30 I CA -0.319 61.062 61.300 0.136 0.000 1.199 30 I CB 1.086 39.154 38.000 0.113 0.000 1.370 30 I HN 0.560 nan 8.210 nan 0.000 0.470 31 D N 4.757 125.238 120.400 0.134 0.000 2.277 31 D HA 0.384 5.067 4.640 0.071 0.000 0.249 31 D C 1.043 177.407 176.300 0.107 0.000 1.134 31 D CA -0.164 53.892 54.000 0.094 0.000 0.863 31 D CB 2.061 42.891 40.800 0.049 0.000 1.143 31 D HN 0.595 nan 8.370 nan 0.000 0.458 32 A N 4.086 126.941 122.820 0.060 0.000 1.933 32 A HA -0.171 4.192 4.320 0.071 0.000 0.218 32 A C 1.648 179.250 177.584 0.030 0.000 1.175 32 A CA 1.333 53.406 52.037 0.060 0.000 0.628 32 A CB -0.249 18.702 19.000 -0.082 0.000 0.814 32 A HN 0.648 nan 8.150 nan 0.000 0.444 33 D N 0.182 120.586 120.400 0.007 0.000 2.117 33 D HA -0.108 4.574 4.640 0.071 0.000 0.198 33 D C 1.897 178.207 176.300 0.016 0.000 0.982 33 D CA 0.872 54.875 54.000 0.005 0.000 0.828 33 D CB -0.305 40.495 40.800 -0.000 0.000 0.967 33 D HN 0.330 nan 8.370 nan 0.000 0.464 34 I N 0.826 121.411 120.570 0.025 0.000 2.163 34 I HA -0.221 3.991 4.170 0.071 0.000 0.243 34 I C 2.335 178.468 176.117 0.026 0.000 1.085 34 I CA 0.796 62.112 61.300 0.026 0.000 1.347 34 I CB -0.873 37.147 38.000 0.033 0.000 1.044 34 I HN -0.027 nan 8.210 nan 0.000 0.408 35 I N 1.398 121.992 120.570 0.039 0.000 2.286 35 I HA -0.202 4.010 4.170 0.071 0.000 0.248 35 I C 2.572 178.697 176.117 0.012 0.000 1.115 35 I CA 1.467 62.786 61.300 0.032 0.000 1.392 35 I CB -0.810 37.223 38.000 0.055 0.000 1.065 35 I HN 0.123 nan 8.210 nan 0.000 0.418 36 A N -0.267 122.560 122.820 0.013 0.000 2.172 36 A HA -0.072 4.291 4.320 0.071 0.000 0.216 36 A C 2.123 179.705 177.584 -0.004 0.000 1.154 36 A CA 1.158 53.194 52.037 -0.001 0.000 0.701 36 A CB -0.417 18.583 19.000 0.000 0.000 0.789 36 A HN 0.428 nan 8.150 nan 0.000 0.465 37 R N -1.428 119.073 120.500 0.002 0.000 2.572 37 R HA 0.159 4.542 4.340 0.071 0.000 0.370 37 R C 1.173 177.472 176.300 -0.001 0.000 1.005 37 R CA -0.001 56.099 56.100 -0.000 0.000 1.146 37 R CB 0.255 30.558 30.300 0.004 0.000 1.390 37 R HN 0.571 nan 8.270 nan 0.000 0.553 38 Q N 0.395 120.193 119.800 -0.002 0.000 2.269 38 Q HA -0.027 4.356 4.340 0.071 0.000 0.201 38 Q C 1.877 177.868 176.000 -0.016 0.000 0.946 38 Q CA 1.308 57.107 55.803 -0.006 0.000 0.877 38 Q CB 0.363 29.099 28.738 -0.003 0.000 0.963 38 Q HN 0.216 nan 8.270 nan 0.000 0.472 39 V N -1.320 118.581 119.914 -0.021 0.000 3.444 39 V HA -0.027 4.135 4.120 0.071 0.000 0.271 39 V C 1.571 177.649 176.094 -0.027 0.000 1.188 39 V CA 0.900 63.181 62.300 -0.032 0.000 1.168 39 V CB -0.441 31.355 31.823 -0.044 0.000 0.810 39 V HN 0.251 nan 8.190 nan 0.000 0.500 40 V N -3.600 116.304 119.914 -0.017 0.000 3.330 40 V HA 0.426 4.589 4.120 0.071 0.000 0.309 40 V C 0.671 176.764 176.094 -0.001 0.000 1.481 40 V CA -0.672 61.623 62.300 -0.009 0.000 1.068 40 V CB -0.765 31.052 31.823 -0.010 0.000 0.935 40 V HN 0.487 nan 8.190 nan 0.000 0.453 41 E N 2.213 122.411 120.200 -0.004 0.000 2.485 41 E HA 0.090 4.483 4.350 0.071 0.000 0.266 41 E C -2.348 174.253 176.600 0.002 0.000 1.090 41 E CA -1.002 55.397 56.400 -0.001 0.000 0.987 41 E CB -0.058 29.640 29.700 -0.004 0.000 0.974 41 E HN 0.309 nan 8.360 nan 0.000 0.455 42 P HA -0.004 nan 4.420 nan 0.000 0.267 42 P C 0.367 177.664 177.300 -0.005 0.000 1.209 42 P CA 1.075 64.176 63.100 0.002 0.000 0.763 42 P CB 0.565 32.266 31.700 0.001 0.000 0.816 43 G N 2.373 111.168 108.800 -0.008 0.000 2.194 43 G HA2 -0.176 3.827 3.960 0.071 0.000 0.236 43 G HA3 -0.176 3.827 3.960 0.071 0.000 0.236 43 G C 0.419 175.313 174.900 -0.010 0.000 0.987 43 G CA -0.065 45.024 45.100 -0.018 0.000 0.635 43 G HN 0.821 nan 8.290 nan 0.000 0.520 44 A N 1.382 124.201 122.820 -0.001 0.000 2.425 44 A HA 0.687 5.049 4.320 0.071 0.000 0.249 44 A C 0.228 177.823 177.584 0.019 0.000 1.084 44 A CA -0.178 51.859 52.037 -0.001 0.000 0.781 44 A CB 0.628 19.625 19.000 -0.006 0.000 1.019 44 A HN 0.159 nan 8.150 nan 0.000 0.490 45 P HA -0.305 nan 4.420 nan 0.000 0.214 45 P C 1.523 178.858 177.300 0.058 0.000 1.169 45 P CA 2.515 65.642 63.100 0.044 0.000 0.908 45 P CB -0.067 31.642 31.700 0.014 0.000 0.791 46 A N -0.083 122.744 122.820 0.012 0.000 2.042 46 A HA -0.183 4.179 4.320 0.071 0.000 0.222 46 A C 2.491 180.097 177.584 0.037 0.000 1.167 46 A CA 1.476 53.509 52.037 -0.007 0.000 0.649 46 A CB -1.663 17.306 19.000 -0.053 0.000 0.809 46 A HN 0.186 nan 8.150 nan 0.000 0.457 47 L N -1.741 119.515 121.223 0.055 0.000 2.093 47 L HA -0.197 4.186 4.340 0.071 0.000 0.208 47 L C 2.554 179.518 176.870 0.157 0.000 1.085 47 L CA 1.965 56.852 54.840 0.078 0.000 0.755 47 L CB -0.504 41.589 42.059 0.056 0.000 0.904 47 L HN 0.706 nan 8.230 nan 0.000 0.435 48 H N -0.876 118.222 119.070 0.047 0.000 2.389 48 H HA -0.137 4.460 4.556 0.069 0.000 0.299 48 H C 2.162 177.555 175.328 0.109 0.000 1.081 48 H CA 0.932 57.020 56.048 0.066 0.000 1.345 48 H CB 0.413 30.205 29.762 0.051 0.000 1.393 48 H HN 0.425 nan 8.280 nan 0.000 0.520 49 A N 1.211 124.114 122.820 0.139 0.000 1.908 49 A HA -0.157 4.206 4.320 0.071 0.000 0.218 49 A C 2.410 180.168 177.584 0.289 0.000 1.181 49 A CA 1.478 53.603 52.037 0.147 0.000 0.627 49 A CB -0.684 18.370 19.000 0.091 0.000 0.818 49 A HN 0.425 nan 8.150 nan 0.000 0.445 50 I N -0.412 120.294 120.570 0.226 0.000 2.054 50 I HA -0.268 3.945 4.170 0.071 0.000 0.231 50 I C 2.942 179.214 176.117 0.259 0.000 1.052 50 I CA 1.156 62.596 61.300 0.234 0.000 1.320 50 I CB -0.656 37.400 38.000 0.092 0.000 1.063 50 I HN 0.320 nan 8.210 nan 0.000 0.393 51 A N 0.292 123.229 122.820 0.195 0.000 2.104 51 A HA -0.288 4.075 4.320 0.071 0.000 0.223 51 A C 1.744 179.422 177.584 0.157 0.000 1.164 51 A CA 2.487 54.631 52.037 0.179 0.000 0.659 51 A CB -0.786 18.311 19.000 0.162 0.000 0.808 51 A HN 0.500 nan 8.150 nan 0.000 0.465 52 D N -2.346 118.139 120.400 0.142 0.000 2.149 52 D HA -0.052 4.630 4.640 0.071 0.000 0.206 52 D C 1.862 178.214 176.300 0.087 0.000 0.967 52 D CA 1.274 55.318 54.000 0.072 0.000 0.848 52 D CB -0.374 40.399 40.800 -0.045 0.000 0.998 52 D HN 0.639 nan 8.370 nan 0.000 0.474 53 H N -1.263 117.835 119.070 0.046 0.000 2.525 53 H HA 0.060 4.660 4.556 0.073 0.000 0.275 53 H C 0.710 175.995 175.328 -0.071 0.000 0.984 53 H CA 0.720 56.718 56.048 -0.083 0.000 1.264 53 H CB 0.152 29.760 29.762 -0.258 0.000 1.432 53 H HN 0.069 nan 8.280 nan 0.000 0.549 54 F N 0.134 120.074 119.950 -0.016 0.000 2.682 54 F HA 0.352 4.925 4.527 0.077 0.000 0.308 54 F C 0.881 176.666 175.800 -0.025 0.000 1.093 54 F CA 0.757 58.742 58.000 -0.025 0.000 1.244 54 F CB 0.967 40.010 39.000 0.072 0.000 1.052 54 F HN 0.269 nan 8.300 nan 0.000 0.573 55 G N 0.358 109.231 108.800 0.121 0.000 3.225 55 G HA2 0.130 4.133 3.960 0.071 0.000 0.686 55 G HA3 0.130 4.133 3.960 0.071 0.000 0.686 55 G C 0.634 175.592 174.900 0.098 0.000 1.105 55 G CA -0.593 44.548 45.100 0.068 0.000 0.831 55 G HN 0.430 nan 8.290 nan 0.000 0.578 56 A N 1.977 124.841 122.820 0.074 0.000 2.245 56 A HA 0.038 4.400 4.320 0.071 0.000 0.217 56 A C 1.541 179.166 177.584 0.067 0.000 1.171 56 A CA 1.899 53.982 52.037 0.077 0.000 0.688 56 A CB -0.581 18.456 19.000 0.062 0.000 0.781 56 A HN 1.694 nan 8.150 nan 0.000 0.479 80 E N 0.595 120.844 120.200 0.082 0.000 3.786 80 E HA 0.365 4.758 4.350 0.071 0.000 0.215 80 E C -0.374 176.380 176.600 0.257 0.000 1.188 80 E CA -0.099 56.378 56.400 0.128 0.000 1.248 80 E CB 0.355 30.104 29.700 0.083 0.000 1.260 80 E HN 0.224 nan 8.360 nan 0.000 0.426 81 K N 0.327 120.888 120.400 0.267 0.000 2.404 81 K HA 0.083 4.446 4.320 0.071 0.000 0.194 81 K C 0.278 177.038 176.600 0.267 0.000 1.023 81 K CA 0.205 56.709 56.287 0.362 0.000 1.094 81 K CB 0.041 32.696 32.500 0.259 0.000 0.841 81 K HN 0.393 nan 8.250 nan 0.000 0.523 82 N N -0.572 118.258 118.700 0.217 0.000 2.652 82 N HA -0.041 4.741 4.740 0.071 0.000 0.259 82 N C 0.552 176.177 175.510 0.192 0.000 1.240 82 N CA -0.289 52.846 53.050 0.141 0.000 0.951 82 N CB 0.034 38.573 38.487 0.086 0.000 1.281 82 N HN 0.294 nan 8.380 nan 0.000 0.507 83 W N 0.196 121.520 121.300 0.039 0.000 3.336 83 W HA 0.296 5.003 4.660 0.078 0.000 0.221 83 W C 1.146 177.626 176.519 -0.064 0.000 1.086 83 W CA -0.361 56.988 57.345 0.005 0.000 1.457 83 W CB 0.082 29.587 29.460 0.075 0.000 0.756 83 W HN 0.084 nan 8.180 nan 0.000 0.783 84 L N 1.635 122.968 121.223 0.183 0.000 2.071 84 L HA 0.252 4.635 4.340 0.071 0.000 0.201 84 L C 0.709 177.515 176.870 -0.108 0.000 1.076 84 L CA 1.943 56.751 54.840 -0.054 0.000 0.755 84 L CB -1.021 40.989 42.059 -0.082 0.000 0.915 84 L HN -0.151 nan 8.230 nan 0.000 0.445 85 N N -0.200 118.483 118.700 -0.027 0.000 2.878 85 N HA 0.363 5.145 4.740 0.071 0.000 0.282 85 N C 0.147 175.625 175.510 -0.054 0.000 1.284 85 N CA 0.688 53.730 53.050 -0.013 0.000 1.053 85 N CB 0.282 38.777 38.487 0.013 0.000 1.382 85 N HN 0.498 nan 8.380 nan 0.000 0.529 86 A N -1.138 121.610 122.820 -0.120 0.000 2.726 86 A HA 0.114 4.476 4.320 0.071 0.000 0.192 86 A C 0.929 178.334 177.584 -0.299 0.000 1.412 86 A CA -0.212 51.715 52.037 -0.183 0.000 1.073 86 A CB -0.138 18.759 19.000 -0.173 0.000 1.331 86 A HN 0.258 nan 8.150 nan 0.000 0.537 87 L N -0.158 120.852 121.223 -0.356 0.000 2.416 87 L HA 0.415 4.797 4.340 0.071 0.000 0.188 87 L C 1.894 178.628 176.870 -0.226 0.000 1.145 87 L CA 1.464 56.034 54.840 -0.450 0.000 0.826 87 L CB -0.649 41.052 42.059 -0.597 0.000 1.064 87 L HN 0.273 nan 8.230 nan 0.000 0.490 88 L N -0.115 121.015 121.223 -0.156 0.000 2.027 88 L HA -0.208 4.174 4.340 0.071 0.000 0.206 88 L C 2.753 179.597 176.870 -0.043 0.000 1.074 88 L CA 1.568 56.356 54.840 -0.087 0.000 0.745 88 L CB -1.180 40.841 42.059 -0.064 0.000 0.898 88 L HN 0.547 nan 8.230 nan 0.000 0.433 89 H N 1.500 120.511 119.070 -0.098 0.000 2.292 89 H HA -0.175 4.433 4.556 0.087 0.000 0.292 89 H C -0.696 174.594 175.328 -0.063 0.000 1.100 89 H CA 2.494 58.501 56.048 -0.068 0.000 1.238 89 H CB -1.187 28.536 29.762 -0.065 0.000 1.355 89 H HN 0.204 nan 8.280 nan 0.000 0.484 90 P HA -0.060 nan 4.420 nan 0.000 0.229 90 P C 1.893 179.150 177.300 -0.071 0.000 1.160 90 P CA 0.829 63.938 63.100 0.016 0.000 0.777 90 P CB -0.046 31.669 31.700 0.026 0.000 0.814 91 L N -0.945 120.228 121.223 -0.085 0.000 2.127 91 L HA -0.028 4.354 4.340 0.071 0.000 0.203 91 L C 2.629 179.444 176.870 -0.092 0.000 1.080 91 L CA 0.678 55.467 54.840 -0.086 0.000 0.768 91 L CB -0.651 41.359 42.059 -0.082 0.000 0.924 91 L HN -0.161 nan 8.230 nan 0.000 0.444 92 I N 0.148 120.652 120.570 -0.109 0.000 2.163 92 I HA -0.345 3.867 4.170 0.071 0.000 0.243 92 I C 2.531 178.583 176.117 -0.108 0.000 1.085 92 I CA 1.624 62.866 61.300 -0.097 0.000 1.347 92 I CB -0.970 36.962 38.000 -0.115 0.000 1.044 92 I HN 0.429 nan 8.210 nan 0.000 0.408 93 Q N 0.266 119.961 119.800 -0.175 0.000 2.096 93 Q HA -0.271 4.112 4.340 0.071 0.000 0.204 93 Q C 2.337 178.270 176.000 -0.111 0.000 0.982 93 Q CA 1.922 57.626 55.803 -0.164 0.000 0.850 93 Q CB -0.074 28.544 28.738 -0.201 0.000 0.901 93 Q HN 0.498 nan 8.270 nan 0.000 0.422 94 Q N -0.288 119.459 119.800 -0.089 0.000 2.119 94 Q HA -0.216 4.167 4.340 0.071 0.000 0.201 94 Q C 1.672 177.650 176.000 -0.037 0.000 0.972 94 Q CA 1.428 57.194 55.803 -0.062 0.000 0.847 94 Q CB 0.128 28.827 28.738 -0.065 0.000 0.903 94 Q HN 0.206 nan 8.270 nan 0.000 0.433 95 E N -0.395 119.776 120.200 -0.048 0.000 2.112 95 E HA -0.083 4.310 4.350 0.071 0.000 0.190 95 E C 1.717 178.326 176.600 0.015 0.000 0.979 95 E CA 1.713 58.104 56.400 -0.016 0.000 0.814 95 E CB -0.197 29.483 29.700 -0.033 0.000 0.762 95 E HN 0.281 nan 8.360 nan 0.000 0.460 96 T N 1.326 115.854 114.554 -0.045 0.000 2.643 96 T HA -0.230 4.163 4.350 0.071 0.000 0.264 96 T C 1.634 176.235 174.700 -0.165 0.000 1.045 96 T CA 1.845 63.879 62.100 -0.111 0.000 1.155 96 T CB -0.437 68.331 68.868 -0.167 0.000 0.863 96 T HN 0.491 nan 8.240 nan 0.000 0.420 97 Q N 0.466 120.169 119.800 -0.162 0.000 2.541 97 Q HA -0.119 4.263 4.340 0.071 0.000 0.215 97 Q C 1.870 177.826 176.000 -0.074 0.000 0.977 97 Q CA 1.001 56.710 55.803 -0.157 0.000 0.934 97 Q CB -0.363 28.289 28.738 -0.143 0.000 0.988 97 Q HN 0.677 nan 8.270 nan 0.000 0.521 98 H N 0.511 119.516 119.070 -0.110 0.000 2.486 98 H HA 0.109 4.639 4.556 -0.044 0.000 0.287 98 H C 1.323 176.608 175.328 -0.072 0.000 1.010 98 H CA 0.911 56.912 56.048 -0.077 0.000 1.324 98 H CB 0.467 30.192 29.762 -0.062 0.000 1.446 98 H HN 0.402 nan 8.280 nan 0.000 0.537 99 Q N -0.005 119.745 119.800 -0.083 0.000 2.269 99 Q HA 0.012 4.395 4.340 0.071 0.000 0.201 99 Q C 2.145 178.055 176.000 -0.150 0.000 0.946 99 Q CA 0.275 56.008 55.803 -0.115 0.000 0.877 99 Q CB 0.617 29.346 28.738 -0.015 0.000 0.963 99 Q HN 0.404 nan 8.270 nan 0.000 0.472 100 I N 0.783 121.254 120.570 -0.166 0.000 2.546 100 I HA -0.194 4.018 4.170 0.071 0.000 0.255 100 I C 1.872 177.906 176.117 -0.139 0.000 1.163 100 I CA 1.411 62.610 61.300 -0.168 0.000 1.457 100 I CB -0.640 37.225 38.000 -0.225 0.000 1.092 100 I HN 0.291 nan 8.210 nan 0.000 0.434 101 Q N -0.087 119.614 119.800 -0.164 0.000 2.269 101 Q HA -0.083 4.299 4.340 0.071 0.000 0.201 101 Q C 1.835 177.738 176.000 -0.162 0.000 0.946 101 Q CA 0.674 56.389 55.803 -0.146 0.000 0.877 101 Q CB 0.168 28.812 28.738 -0.157 0.000 0.963 101 Q HN 0.457 nan 8.270 nan 0.000 0.472 102 Q N -0.280 119.388 119.800 -0.221 0.000 2.425 102 Q HA 0.171 4.554 4.340 0.071 0.000 0.204 102 Q C 0.130 176.065 176.000 -0.108 0.000 0.933 102 Q CA 0.145 55.836 55.803 -0.187 0.000 0.939 102 Q CB 0.380 28.965 28.738 -0.254 0.000 1.044 102 Q HN 0.183 nan 8.270 nan 0.000 0.513 103 A N 1.183 123.947 122.820 -0.094 0.000 2.425 103 A HA 0.245 4.607 4.320 0.071 0.000 0.249 103 A C 1.153 178.710 177.584 -0.045 0.000 1.084 103 A CA 0.213 52.212 52.037 -0.064 0.000 0.781 103 A CB 0.311 19.272 19.000 -0.066 0.000 1.019 103 A HN 0.286 nan 8.150 nan 0.000 0.490 104 T N -0.894 113.639 114.554 -0.035 0.000 3.040 104 T HA 0.171 4.563 4.350 0.071 0.000 0.250 104 T C 0.817 175.509 174.700 -0.014 0.000 1.058 104 T CA 0.463 62.551 62.100 -0.020 0.000 0.988 104 T CB -0.602 68.256 68.868 -0.015 0.000 0.993 104 T HN 0.895 nan 8.240 nan 0.000 0.519 105 S N 1.999 117.677 115.700 -0.036 0.000 2.603 105 S HA 0.338 4.851 4.470 0.071 0.000 0.268 105 S C -1.710 172.880 174.600 -0.017 0.000 1.317 105 S CA -1.064 57.104 58.200 -0.052 0.000 1.012 105 S CB 0.940 64.054 63.200 -0.143 0.000 0.926 105 S HN -0.034 nan 8.310 nan 0.000 0.539 106 P HA 0.005 nan 4.420 nan 0.000 0.216 106 P C -0.176 177.245 177.300 0.201 0.000 1.153 106 P CA 1.362 64.540 63.100 0.130 0.000 0.858 106 P CB -0.151 31.665 31.700 0.193 0.000 0.789 107 Y N -3.012 117.333 120.300 0.076 0.000 2.609 107 Y HA 0.620 5.213 4.550 0.072 0.000 0.342 107 Y C -0.873 175.047 175.900 0.032 0.000 1.058 107 Y CA -2.227 55.911 58.100 0.062 0.000 1.055 107 Y CB 0.790 39.307 38.460 0.096 0.000 1.292 107 Y HN -0.256 nan 8.280 nan 0.000 0.476 108 V N 0.855 120.815 119.914 0.077 0.000 2.715 108 V HA 0.703 4.866 4.120 0.071 0.000 0.310 108 V C -1.323 174.800 176.094 0.048 0.000 1.054 108 V CA -1.037 61.245 62.300 -0.030 0.000 0.928 108 V CB 1.673 33.468 31.823 -0.046 0.000 1.007 108 V HN 0.887 nan 8.190 nan 0.000 0.437 109 L N 4.854 126.081 121.223 0.007 0.000 2.264 109 L HA 0.566 4.949 4.340 0.071 0.000 0.287 109 L C -0.967 175.967 176.870 0.107 0.000 1.039 109 L CA -0.272 54.574 54.840 0.010 0.000 0.829 109 L CB 0.847 42.864 42.059 -0.070 0.000 1.211 109 L HN 0.937 nan 8.230 nan 0.000 0.427 110 W N 6.888 128.129 121.300 -0.098 0.000 2.357 110 W HA 0.482 5.187 4.660 0.076 0.000 0.317 110 W C -1.023 175.458 176.519 -0.064 0.000 1.101 110 W CA -1.045 56.253 57.345 -0.078 0.000 1.380 110 W CB 0.907 30.312 29.460 -0.091 0.000 1.266 110 W HN 0.234 nan 8.180 nan 0.000 0.419 111 V N 8.161 128.066 119.914 -0.015 0.000 2.368 111 V HA 0.232 4.395 4.120 0.071 0.000 0.266 111 V C -0.194 175.693 176.094 -0.344 0.000 1.045 111 V CA -0.687 61.522 62.300 -0.152 0.000 0.899 111 V CB 0.710 32.507 31.823 -0.043 0.000 1.006 111 V HN 0.232 nan 8.190 nan 0.000 0.470 112 V N 7.745 127.388 119.914 -0.453 0.000 2.340 112 V HA 0.259 4.422 4.120 0.071 0.000 0.277 112 V C -1.753 174.177 176.094 -0.274 0.000 1.017 112 V CA -1.229 60.774 62.300 -0.495 0.000 0.820 112 V CB 1.535 32.836 31.823 -0.871 0.000 1.028 112 V HN 0.639 nan 8.190 nan 0.000 0.436 113 P HA -0.047 nan 4.420 nan 0.000 0.221 113 P C 1.020 178.263 177.300 -0.094 0.000 1.145 113 P CA 1.205 64.241 63.100 -0.106 0.000 0.795 113 P CB 0.276 31.932 31.700 -0.073 0.000 0.775 114 L N -2.215 118.939 121.223 -0.115 0.000 2.818 114 L HA 0.163 4.545 4.340 0.071 0.000 0.243 114 L C 1.740 178.560 176.870 -0.083 0.000 1.185 114 L CA -0.307 54.485 54.840 -0.079 0.000 0.988 114 L CB -0.369 41.653 42.059 -0.062 0.000 1.292 114 L HN -0.080 nan 8.230 nan 0.000 0.519 115 L N 0.168 121.314 121.223 -0.128 0.000 2.030 115 L HA -0.299 4.084 4.340 0.071 0.000 0.222 115 L C 2.315 179.238 176.870 0.089 0.000 1.082 115 L CA 2.133 56.917 54.840 -0.093 0.000 0.785 115 L CB -0.282 41.715 42.059 -0.102 0.000 0.895 115 L HN 0.063 nan 8.230 nan 0.000 0.439 116 V N -0.781 119.196 119.914 0.106 0.000 2.270 116 V HA -0.258 3.905 4.120 0.071 0.000 0.245 116 V C 2.452 178.632 176.094 0.143 0.000 1.043 116 V CA 1.856 64.272 62.300 0.194 0.000 1.014 116 V CB -0.647 31.215 31.823 0.065 0.000 0.645 116 V HN 0.454 nan 8.190 nan 0.000 0.447 117 E N 1.002 121.234 120.200 0.053 0.000 2.086 117 E HA -0.209 4.184 4.350 0.071 0.000 0.200 117 E C 1.736 178.346 176.600 0.016 0.000 1.012 117 E CA 1.691 58.108 56.400 0.028 0.000 0.812 117 E CB -0.330 29.373 29.700 0.005 0.000 0.743 117 E HN 0.527 nan 8.360 nan 0.000 0.453 118 N N -0.404 118.291 118.700 -0.009 0.000 2.322 118 N HA 0.080 4.863 4.740 0.071 0.000 0.194 118 N C -0.491 174.963 175.510 -0.092 0.000 1.126 118 N CA 0.372 53.403 53.050 -0.031 0.000 0.845 118 N CB 0.788 39.261 38.487 -0.024 0.000 0.976 118 N HN -0.100 nan 8.380 nan 0.000 0.475 119 S N 0.047 115.664 115.700 -0.139 0.000 3.521 119 S HA -0.150 4.363 4.470 0.071 0.000 0.328 119 S C 1.083 175.289 174.600 -0.658 0.000 1.165 119 S CA 0.174 58.066 58.200 -0.514 0.000 0.941 119 S CB -1.878 61.112 63.200 -0.349 0.000 0.951 119 S HN 0.410 nan 8.310 nan 0.000 0.539 120 L N -0.050 120.968 121.223 -0.341 0.000 2.549 120 L HA -0.099 4.284 4.340 0.071 0.000 0.229 120 L C 2.056 178.843 176.870 -0.138 0.000 1.158 120 L CA 1.338 56.071 54.840 -0.178 0.000 0.842 120 L CB -0.539 41.430 42.059 -0.149 0.000 0.952 120 L HN 0.779 nan 8.230 nan 0.000 0.452 121 Y N -1.428 118.865 120.300 -0.011 0.000 2.639 121 Y HA -0.053 4.540 4.550 0.072 0.000 0.297 121 Y C 1.969 177.885 175.900 0.027 0.000 1.151 121 Y CA 0.064 58.163 58.100 -0.003 0.000 1.335 121 Y CB -0.945 37.495 38.460 -0.035 0.000 0.994 121 Y HN -0.005 nan 8.280 nan 0.000 0.548 122 K N 0.497 120.766 120.400 -0.218 0.000 2.432 122 K HA 0.023 4.386 4.320 0.071 0.000 0.196 122 K C 1.074 177.671 176.600 -0.005 0.000 1.038 122 K CA 0.471 56.709 56.287 -0.081 0.000 0.986 122 K CB 0.136 32.530 32.500 -0.177 0.000 0.782 122 K HN 0.149 nan 8.250 nan 0.000 0.485 123 K N -0.063 120.364 120.400 0.045 0.000 2.373 123 K HA 0.228 4.591 4.320 0.071 0.000 0.202 123 K C -0.054 176.583 176.600 0.061 0.000 1.025 123 K CA 0.003 56.321 56.287 0.052 0.000 1.115 123 K CB 1.288 33.841 32.500 0.088 0.000 0.858 123 K HN 0.002 nan 8.250 nan 0.000 0.525 124 A N 0.698 123.572 122.820 0.089 0.000 2.337 124 A HA 0.460 4.822 4.320 0.071 0.000 0.331 124 A C 0.244 177.754 177.584 -0.123 0.000 1.137 124 A CA -0.628 51.417 52.037 0.015 0.000 0.807 124 A CB 0.684 19.745 19.000 0.102 0.000 1.250 124 A HN 0.162 nan 8.150 nan 0.000 0.468 125 N N -0.645 117.854 118.700 -0.336 0.000 2.415 125 N HA 0.160 4.943 4.740 0.071 0.000 0.176 125 N C 0.269 175.546 175.510 -0.388 0.000 1.042 125 N CA 0.512 53.283 53.050 -0.465 0.000 0.902 125 N CB 0.247 38.101 38.487 -1.055 0.000 0.986 125 N HN 0.576 nan 8.380 nan 0.000 0.447 126 R N 0.126 120.402 120.500 -0.373 0.000 2.604 126 R HA 0.442 4.824 4.340 0.071 0.000 0.270 126 R C -2.244 173.954 176.300 -0.170 0.000 1.052 126 R CA -0.495 55.462 56.100 -0.238 0.000 0.902 126 R CB 1.446 31.558 30.300 -0.313 0.000 1.233 126 R HN -0.236 nan 8.270 nan 0.000 0.455 127 V N 4.932 124.799 119.914 -0.079 0.000 2.444 127 V HA 0.514 4.677 4.120 0.071 0.000 0.294 127 V C -1.121 174.967 176.094 -0.010 0.000 1.022 127 V CA -0.831 61.439 62.300 -0.050 0.000 0.850 127 V CB 1.469 33.273 31.823 -0.032 0.000 0.992 127 V HN 0.643 nan 8.190 nan 0.000 0.426 128 L N 7.018 128.238 121.223 -0.006 0.000 2.305 128 L HA 0.735 5.118 4.340 0.071 0.000 0.284 128 L C -0.592 176.299 176.870 0.034 0.000 1.013 128 L CA -0.044 54.835 54.840 0.064 0.000 0.819 128 L CB 1.730 43.862 42.059 0.122 0.000 1.227 128 L HN 0.416 nan 8.230 nan 0.000 0.417 129 V N 5.846 125.784 119.914 0.040 0.000 2.417 129 V HA 0.376 4.538 4.120 0.071 0.000 0.291 129 V C -0.277 175.843 176.094 0.043 0.000 1.024 129 V CA -0.727 61.585 62.300 0.021 0.000 0.861 129 V CB 1.813 33.635 31.823 -0.001 0.000 0.985 129 V HN 0.595 nan 8.190 nan 0.000 0.436 130 V N 5.027 124.966 119.914 0.041 0.000 2.353 130 V HA 0.410 4.572 4.120 0.071 0.000 0.264 130 V C -0.240 175.872 176.094 0.030 0.000 1.049 130 V CA 0.002 62.333 62.300 0.052 0.000 0.896 130 V CB 1.075 32.935 31.823 0.061 0.000 1.025 130 V HN 1.000 nan 8.190 nan 0.000 0.475 131 D N 4.696 125.112 120.400 0.028 0.000 2.193 131 D HA 0.692 5.375 4.640 0.071 0.000 0.249 131 D C -0.363 175.946 176.300 0.015 0.000 1.034 131 D CA 0.078 54.087 54.000 0.016 0.000 0.902 131 D CB 2.022 42.830 40.800 0.013 0.000 1.182 131 D HN 0.696 nan 8.370 nan 0.000 0.436 132 V N -0.318 119.602 119.914 0.009 0.000 3.232 132 V HA 0.686 4.849 4.120 0.071 0.000 0.303 132 V C -0.275 175.822 176.094 0.005 0.000 1.311 132 V CA -0.844 61.461 62.300 0.009 0.000 1.061 132 V CB 0.996 32.825 31.823 0.010 0.000 1.085 132 V HN 0.668 nan 8.190 nan 0.000 0.447 133 S N 0.115 115.818 115.700 0.005 0.000 2.603 133 S HA 0.519 5.032 4.470 0.071 0.000 0.268 133 S C -1.836 172.765 174.600 0.002 0.000 1.317 133 S CA -0.634 57.568 58.200 0.003 0.000 1.012 133 S CB 1.016 64.218 63.200 0.003 0.000 0.926 133 S HN 0.702 nan 8.310 nan 0.000 0.539 134 P HA -0.091 nan 4.420 nan 0.000 0.217 134 P C 1.477 178.779 177.300 0.002 0.000 1.150 134 P CA 1.144 64.245 63.100 0.000 0.000 0.832 134 P CB 0.051 31.750 31.700 -0.001 0.000 0.787 135 E N -0.438 119.764 120.200 0.003 0.000 2.070 135 E HA -0.177 4.216 4.350 0.071 0.000 0.197 135 E C 1.748 178.352 176.600 0.006 0.000 1.004 135 E CA 2.186 58.588 56.400 0.005 0.000 0.805 135 E CB -1.353 28.349 29.700 0.004 0.000 0.744 135 E HN 0.105 nan 8.360 nan 0.000 0.451 136 T N 0.656 115.214 114.554 0.006 0.000 2.821 136 T HA -0.137 4.256 4.350 0.071 0.000 0.267 136 T C 1.764 176.469 174.700 0.008 0.000 1.046 136 T CA 1.365 63.469 62.100 0.007 0.000 1.139 136 T CB -0.220 68.652 68.868 0.007 0.000 0.871 136 T HN 0.289 nan 8.240 nan 0.000 0.454 137 Q N 0.257 120.061 119.800 0.006 0.000 2.170 137 Q HA -0.015 4.368 4.340 0.071 0.000 0.203 137 Q C 2.272 178.278 176.000 0.009 0.000 0.976 137 Q CA 1.050 56.857 55.803 0.006 0.000 0.858 137 Q CB -0.334 28.405 28.738 0.002 0.000 0.907 137 Q HN 0.502 nan 8.270 nan 0.000 0.433 138 L N 0.114 121.343 121.223 0.010 0.000 2.049 138 L HA -0.140 4.243 4.340 0.071 0.000 0.203 138 L C 2.327 179.207 176.870 0.017 0.000 1.074 138 L CA 0.986 55.834 54.840 0.014 0.000 0.749 138 L CB -0.350 41.717 42.059 0.012 0.000 0.907 138 L HN 0.065 nan 8.230 nan 0.000 0.439 139 K N 0.230 120.639 120.400 0.013 0.000 2.001 139 K HA -0.222 4.141 4.320 0.071 0.000 0.214 139 K C 2.296 178.905 176.600 0.014 0.000 1.050 139 K CA 1.804 58.099 56.287 0.013 0.000 0.934 139 K CB -0.193 32.313 32.500 0.010 0.000 0.718 139 K HN 0.192 nan 8.250 nan 0.000 0.443 140 R N 0.372 120.880 120.500 0.014 0.000 2.091 140 R HA -0.052 4.331 4.340 0.071 0.000 0.238 140 R C 1.198 177.509 176.300 0.019 0.000 1.136 140 R CA 1.106 57.214 56.100 0.014 0.000 0.959 140 R CB -0.496 29.812 30.300 0.013 0.000 0.856 140 R HN 0.241 nan 8.270 nan 0.000 0.437 144 R N 0.385 120.894 120.500 0.015 0.000 2.328 144 R HA -0.045 4.337 4.340 0.071 0.000 0.207 144 R C -0.180 176.130 176.300 0.017 0.000 1.056 144 R CA 1.678 57.787 56.100 0.015 0.000 1.016 144 R CB 0.329 30.639 30.300 0.016 0.000 0.872 144 R HN 0.260 nan 8.270 nan 0.000 0.471 145 D N -0.730 119.681 120.400 0.019 0.000 2.538 145 D HA -0.035 4.647 4.640 0.071 0.000 0.241 145 D C -0.749 175.552 176.300 0.001 0.000 1.297 145 D CA -0.074 53.937 54.000 0.018 0.000 0.804 145 D CB 0.358 41.184 40.800 0.043 0.000 1.122 145 D HN 0.073 nan 8.370 nan 0.000 0.519 146 D N 1.666 122.066 120.400 -0.001 0.000 2.802 146 D HA -0.179 4.503 4.640 0.071 0.000 0.229 146 D C -0.391 175.888 176.300 -0.035 0.000 1.203 146 D CA 0.543 54.535 54.000 -0.014 0.000 0.712 146 D CB -0.990 39.799 40.800 -0.018 0.000 0.973 146 D HN 0.178 nan 8.370 nan 0.000 0.407 147 V N -1.694 118.208 119.914 -0.020 0.000 3.074 147 V HA 0.809 4.972 4.120 0.071 0.000 0.314 147 V C 0.713 176.810 176.094 0.005 0.000 1.117 147 V CA -0.329 61.940 62.300 -0.051 0.000 1.014 147 V CB 1.736 33.540 31.823 -0.031 0.000 1.057 147 V HN 0.250 nan 8.190 nan 0.000 0.438 148 T N 0.354 114.914 114.554 0.009 0.000 2.860 148 T HA 0.225 4.617 4.350 0.071 0.000 0.299 148 T C 1.147 175.894 174.700 0.077 0.000 1.045 148 T CA 0.650 62.774 62.100 0.040 0.000 1.071 148 T CB 0.735 69.625 68.868 0.036 0.000 0.985 148 T HN 0.963 nan 8.240 nan 0.000 0.537 149 R N 1.298 121.828 120.500 0.051 0.000 2.094 149 R HA -0.168 4.214 4.340 0.071 0.000 0.239 149 R C 2.318 178.651 176.300 0.055 0.000 1.137 149 R CA 2.581 58.709 56.100 0.046 0.000 0.943 149 R CB -0.417 29.900 30.300 0.028 0.000 0.850 149 R HN 0.940 nan 8.270 nan 0.000 0.433 150 E N -1.285 118.948 120.200 0.055 0.000 2.209 150 E HA -0.285 4.108 4.350 0.071 0.000 0.196 150 E C 1.766 178.407 176.600 0.069 0.000 0.993 150 E CA 1.820 58.250 56.400 0.049 0.000 0.819 150 E CB -0.470 29.257 29.700 0.045 0.000 0.745 150 E HN 0.570 nan 8.360 nan 0.000 0.477 151 H N 0.401 119.473 119.070 0.003 0.000 2.389 151 H HA -0.019 4.580 4.556 0.071 0.000 0.299 151 H C 1.761 177.091 175.328 0.003 0.000 1.081 151 H CA 1.879 57.929 56.048 0.003 0.000 1.345 151 H CB 0.120 29.884 29.762 0.004 0.000 1.393 151 H HN 0.109 nan 8.280 nan 0.000 0.520 152 V N 0.424 120.361 119.914 0.038 0.000 2.407 152 V HA -0.135 4.028 4.120 0.071 0.000 0.245 152 V C 2.071 178.141 176.094 -0.041 0.000 1.041 152 V CA 1.812 64.102 62.300 -0.017 0.000 1.040 152 V CB -0.378 31.463 31.823 0.030 0.000 0.671 152 V HN 0.461 nan 8.190 nan 0.000 0.455 153 E N 0.194 120.384 120.200 -0.018 0.000 2.118 153 E HA -0.317 4.075 4.350 0.071 0.000 0.195 153 E C 2.263 178.839 176.600 -0.040 0.000 0.992 153 E CA 1.494 57.883 56.400 -0.020 0.000 0.804 153 E CB -0.164 29.534 29.700 -0.005 0.000 0.741 153 E HN 0.654 nan 8.360 nan 0.000 0.458 154 Q N 0.499 120.262 119.800 -0.062 0.000 2.135 154 Q HA -0.197 4.186 4.340 0.071 0.000 0.204 154 Q C 2.111 178.051 176.000 -0.099 0.000 0.981 154 Q CA 1.130 56.885 55.803 -0.080 0.000 0.856 154 Q CB 0.132 28.805 28.738 -0.108 0.000 0.902 154 Q HN 0.239 nan 8.270 nan 0.000 0.425 155 I N 0.797 121.288 120.570 -0.131 0.000 2.286 155 I HA -0.246 3.966 4.170 0.071 0.000 0.245 155 I C 2.285 178.365 176.117 -0.061 0.000 1.104 155 I CA 1.029 62.263 61.300 -0.110 0.000 1.397 155 I CB -1.158 36.769 38.000 -0.121 0.000 1.072 155 I HN 0.330 nan 8.210 nan 0.000 0.417 156 L N 0.839 122.033 121.223 -0.048 0.000 2.261 156 L HA -0.152 4.230 4.340 0.071 0.000 0.216 156 L C 2.519 179.373 176.870 -0.026 0.000 1.114 156 L CA 1.128 55.950 54.840 -0.030 0.000 0.777 156 L CB -0.749 41.297 42.059 -0.022 0.000 0.910 156 L HN 0.189 nan 8.230 nan 0.000 0.440 157 A N -0.481 122.321 122.820 -0.029 0.000 2.169 157 A HA 0.250 4.612 4.320 0.071 0.000 0.212 157 A C 2.342 179.913 177.584 -0.021 0.000 1.153 157 A CA 1.082 53.106 52.037 -0.022 0.000 0.756 157 A CB -0.208 18.780 19.000 -0.021 0.000 0.813 157 A HN 0.364 nan 8.150 nan 0.000 0.471 158 A N -0.627 122.177 122.820 -0.028 0.000 1.942 158 A HA 0.198 4.561 4.320 0.071 0.000 0.209 158 A C 1.307 178.880 177.584 -0.019 0.000 1.214 158 A CA 0.152 52.175 52.037 -0.024 0.000 0.686 158 A CB -0.169 18.813 19.000 -0.031 0.000 0.871 158 A HN 0.585 nan 8.150 nan 0.000 0.460 159 Q N -0.343 119.444 119.800 -0.021 0.000 2.407 159 Q HA 0.544 4.927 4.340 0.071 0.000 0.214 159 Q C 0.199 176.191 176.000 -0.013 0.000 1.043 159 Q CA -0.293 55.499 55.803 -0.017 0.000 0.983 159 Q CB 0.452 29.177 28.738 -0.021 0.000 1.211 159 Q HN 0.433 nan 8.270 nan 0.000 0.564 160 A N 0.995 123.809 122.820 -0.010 0.000 2.448 160 A HA 0.225 4.588 4.320 0.071 0.000 0.239 160 A C 0.376 177.953 177.584 -0.012 0.000 1.080 160 A CA -0.097 51.936 52.037 -0.007 0.000 0.779 160 A CB -0.062 18.936 19.000 -0.004 0.000 1.026 160 A HN 0.705 nan 8.150 nan 0.000 0.499 161 T N -0.936 113.611 114.554 -0.012 0.000 2.828 161 T HA 0.270 4.663 4.350 0.071 0.000 0.290 161 T C 1.220 175.910 174.700 -0.016 0.000 1.019 161 T CA 0.075 62.167 62.100 -0.013 0.000 1.031 161 T CB 0.700 69.562 68.868 -0.011 0.000 1.001 161 T HN 0.728 nan 8.240 nan 0.000 0.531 162 R N 0.398 120.890 120.500 -0.014 0.000 2.091 162 R HA -0.151 4.231 4.340 0.071 0.000 0.238 162 R C 2.028 178.316 176.300 -0.020 0.000 1.136 162 R CA 1.969 58.060 56.100 -0.015 0.000 0.959 162 R CB -0.370 29.924 30.300 -0.010 0.000 0.856 162 R HN 0.807 nan 8.270 nan 0.000 0.437 163 E N 0.315 120.504 120.200 -0.019 0.000 2.110 163 E HA -0.127 4.265 4.350 0.071 0.000 0.193 163 E C 1.845 178.424 176.600 -0.034 0.000 0.988 163 E CA 1.406 57.793 56.400 -0.023 0.000 0.804 163 E CB -0.269 29.421 29.700 -0.018 0.000 0.745 163 E HN 0.473 nan 8.360 nan 0.000 0.458 164 A N 1.043 123.843 122.820 -0.033 0.000 1.908 164 A HA -0.234 4.128 4.320 0.071 0.000 0.218 164 A C 2.090 179.633 177.584 -0.069 0.000 1.181 164 A CA 1.694 53.705 52.037 -0.043 0.000 0.627 164 A CB -0.394 18.590 19.000 -0.025 0.000 0.818 164 A HN 0.084 nan 8.150 nan 0.000 0.445 165 R N -0.684 119.782 120.500 -0.055 0.000 2.070 165 R HA -0.032 4.351 4.340 0.071 0.000 0.233 165 R C 2.104 178.357 176.300 -0.079 0.000 1.137 165 R CA 1.490 57.550 56.100 -0.067 0.000 0.945 165 R CB -0.550 29.725 30.300 -0.042 0.000 0.845 165 R HN 0.523 nan 8.270 nan 0.000 0.430 166 L N 0.235 121.426 121.223 -0.055 0.000 2.127 166 L HA -0.177 4.205 4.340 0.071 0.000 0.211 166 L C 2.552 179.381 176.870 -0.067 0.000 1.089 166 L CA 1.109 55.920 54.840 -0.048 0.000 0.757 166 L CB -0.587 41.454 42.059 -0.029 0.000 0.899 166 L HN 0.286 nan 8.230 nan 0.000 0.434 167 A N -0.121 122.648 122.820 -0.085 0.000 2.070 167 A HA -0.094 4.269 4.320 0.071 0.000 0.220 167 A C 1.937 179.427 177.584 -0.157 0.000 1.159 167 A CA 1.689 53.666 52.037 -0.100 0.000 0.656 167 A CB -0.455 18.490 19.000 -0.093 0.000 0.800 167 A HN 0.377 nan 8.150 nan 0.000 0.453 168 V N -4.522 115.259 119.914 -0.222 0.000 3.528 168 V HA 0.649 4.811 4.120 0.071 0.000 0.294 168 V C 0.819 176.794 176.094 -0.198 0.000 1.404 168 V CA -0.151 61.950 62.300 -0.331 0.000 1.065 168 V CB -0.875 30.514 31.823 -0.722 0.000 0.904 168 V HN 0.506 nan 8.190 nan 0.000 0.435 169 A N 0.677 123.428 122.820 -0.116 0.000 2.366 169 A HA 0.446 4.808 4.320 0.071 0.000 0.272 169 A C 0.845 178.418 177.584 -0.019 0.000 1.135 169 A CA 0.047 52.052 52.037 -0.055 0.000 0.804 169 A CB 0.266 19.248 19.000 -0.029 0.000 1.064 169 A HN 0.360 nan 8.150 nan 0.000 0.499 170 D N 0.550 120.955 120.400 0.009 0.000 2.262 170 D HA 0.036 4.719 4.640 0.071 0.000 0.212 170 D C -0.323 176.026 176.300 0.081 0.000 0.964 170 D CA 1.134 55.160 54.000 0.044 0.000 0.875 170 D CB 0.367 41.197 40.800 0.051 0.000 0.996 170 D HN 0.632 nan 8.370 nan 0.000 0.497 171 D N 0.002 120.460 120.400 0.097 0.000 2.601 171 D HA 0.386 5.068 4.640 0.071 0.000 0.230 171 D C -0.650 175.704 176.300 0.090 0.000 1.106 171 D CA -0.516 53.556 54.000 0.120 0.000 0.873 171 D CB 3.410 44.334 40.800 0.206 0.000 1.515 171 D HN -0.290 nan 8.370 nan 0.000 0.468 172 V N 1.805 121.765 119.914 0.076 0.000 2.569 172 V HA 0.399 4.561 4.120 0.071 0.000 0.301 172 V C -0.313 175.820 176.094 0.065 0.000 1.044 172 V CA -0.799 61.536 62.300 0.059 0.000 0.874 172 V CB 2.234 34.077 31.823 0.034 0.000 1.002 172 V HN 0.484 nan 8.190 nan 0.000 0.424 173 I N 3.557 124.172 120.570 0.075 0.000 2.362 173 I HA 0.455 4.668 4.170 0.071 0.000 0.289 173 I C -0.266 175.882 176.117 0.051 0.000 0.994 173 I CA -0.321 61.022 61.300 0.072 0.000 1.158 173 I CB 1.295 39.362 38.000 0.111 0.000 1.315 173 I HN 0.705 nan 8.210 nan 0.000 0.451 174 D N 5.850 126.271 120.400 0.035 0.000 2.371 174 D HA -0.006 4.676 4.640 0.071 0.000 0.256 174 D C -0.320 175.995 176.300 0.025 0.000 1.193 174 D CA 0.415 54.430 54.000 0.025 0.000 0.881 174 D CB 0.770 41.580 40.800 0.016 0.000 1.143 174 D HN 0.642 nan 8.370 nan 0.000 0.473 175 N N 2.873 121.587 118.700 0.024 0.000 2.451 175 N HA 0.019 4.802 4.740 0.071 0.000 0.271 175 N C -0.313 175.206 175.510 0.016 0.000 1.410 175 N CA -0.394 52.669 53.050 0.022 0.000 0.884 175 N CB -0.126 38.379 38.487 0.031 0.000 1.332 175 N HN 0.462 nan 8.380 nan 0.000 0.498 176 N N -1.234 117.473 118.700 0.013 0.000 2.346 176 N HA 0.183 4.966 4.740 0.071 0.000 0.225 176 N C 0.487 176.002 175.510 0.008 0.000 1.144 176 N CA -0.457 52.599 53.050 0.010 0.000 0.837 176 N CB 0.764 39.256 38.487 0.008 0.000 1.069 176 N HN 0.071 nan 8.380 nan 0.000 0.487 177 G N -0.084 108.721 108.800 0.008 0.000 3.140 177 G HA2 0.636 4.639 3.960 0.071 0.000 0.271 177 G HA3 0.636 4.639 3.960 0.071 0.000 0.271 177 G C -0.860 174.043 174.900 0.005 0.000 1.370 177 G CA -0.814 44.289 45.100 0.005 0.000 1.014 177 G HN 0.269 nan 8.290 nan 0.000 0.541 178 A N 0.621 123.443 122.820 0.002 0.000 2.561 178 A HA 0.447 4.810 4.320 0.071 0.000 0.234 178 A C -1.439 176.146 177.584 0.001 0.000 1.055 178 A CA -0.539 51.499 52.037 0.002 0.000 0.756 178 A CB -0.112 18.888 19.000 -0.001 0.000 0.986 178 A HN 0.403 nan 8.150 nan 0.000 0.505 179 P HA 0.100 nan 4.420 nan 0.000 0.238 179 P C -0.717 176.580 177.300 -0.005 0.000 1.714 179 P CA 0.392 63.492 63.100 0.001 0.000 0.908 179 P CB 0.130 31.832 31.700 0.004 0.000 1.893 180 D N -0.346 120.049 120.400 -0.008 0.000 2.042 180 D HA 0.026 4.708 4.640 0.071 0.000 0.351 180 D C 1.498 177.788 176.300 -0.017 0.000 1.053 180 D CA 0.007 53.998 54.000 -0.014 0.000 0.903 180 D CB -0.320 40.474 40.800 -0.011 0.000 1.749 180 D HN 0.196 nan 8.370 nan 0.000 0.537 181 A N 1.214 124.027 122.820 -0.012 0.000 2.255 181 A HA 0.047 4.409 4.320 0.071 0.000 0.206 181 A C 1.813 179.388 177.584 -0.014 0.000 1.193 181 A CA 0.363 52.393 52.037 -0.012 0.000 0.794 181 A CB -0.439 18.557 19.000 -0.006 0.000 0.794 181 A HN 0.081 nan 8.150 nan 0.000 0.481 182 I N -0.532 120.027 120.570 -0.019 0.000 2.400 182 I HA -0.121 4.092 4.170 0.071 0.000 0.248 182 I C 2.882 178.968 176.117 -0.052 0.000 1.109 182 I CA 1.118 62.404 61.300 -0.024 0.000 1.425 182 I CB -1.606 36.384 38.000 -0.018 0.000 1.094 182 I HN 0.363 nan 8.210 nan 0.000 0.425 183 A N 0.576 123.359 122.820 -0.061 0.000 1.929 183 A HA -0.352 4.011 4.320 0.071 0.000 0.221 183 A C 2.606 180.146 177.584 -0.074 0.000 1.211 183 A CA 2.762 54.751 52.037 -0.080 0.000 0.657 183 A CB -1.132 17.832 19.000 -0.059 0.000 0.827 183 A HN 0.441 nan 8.150 nan 0.000 0.462 184 S N -0.982 114.689 115.700 -0.049 0.000 2.419 184 S HA -0.163 4.350 4.470 0.071 0.000 0.233 184 S C 1.499 176.075 174.600 -0.041 0.000 1.016 184 S CA 1.653 59.829 58.200 -0.039 0.000 0.974 184 S CB -0.475 62.709 63.200 -0.026 0.000 0.786 184 S HN 0.606 nan 8.310 nan 0.000 0.492 185 D N 0.408 120.783 120.400 -0.042 0.000 2.201 185 D HA 0.062 4.745 4.640 0.071 0.000 0.209 185 D C 2.133 178.401 176.300 -0.054 0.000 0.961 185 D CA 0.765 54.748 54.000 -0.028 0.000 0.861 185 D CB -0.483 40.318 40.800 0.001 0.000 0.997 185 D HN 0.293 nan 8.370 nan 0.000 0.486 186 V N 1.989 121.825 119.914 -0.131 0.000 2.287 186 V HA -0.243 3.920 4.120 0.071 0.000 0.248 186 V C 2.618 178.583 176.094 -0.215 0.000 1.053 186 V CA 1.948 64.049 62.300 -0.332 0.000 1.027 186 V CB -0.831 30.644 31.823 -0.579 0.000 0.646 186 V HN 0.167 nan 8.190 nan 0.000 0.447 187 A N -0.142 122.601 122.820 -0.128 0.000 1.933 187 A HA -0.256 4.107 4.320 0.071 0.000 0.218 187 A C 2.420 180.011 177.584 0.011 0.000 1.175 187 A CA 2.068 54.089 52.037 -0.026 0.000 0.628 187 A CB -0.557 18.426 19.000 -0.028 0.000 0.814 187 A HN 0.505 nan 8.150 nan 0.000 0.444 188 R N -0.406 120.078 120.500 -0.027 0.000 2.066 188 R HA -0.032 4.351 4.340 0.071 0.000 0.232 188 R C 1.976 178.238 176.300 -0.062 0.000 1.131 188 R CA 1.466 57.544 56.100 -0.036 0.000 0.955 188 R CB -0.373 29.902 30.300 -0.042 0.000 0.851 188 R HN 0.510 nan 8.270 nan 0.000 0.432 189 L N -0.551 120.614 121.223 -0.097 0.000 2.027 189 L HA -0.185 4.198 4.340 0.071 0.000 0.206 189 L C 2.641 179.255 176.870 -0.428 0.000 1.074 189 L CA 1.669 56.307 54.840 -0.336 0.000 0.745 189 L CB -0.701 41.233 42.059 -0.208 0.000 0.898 189 L HN 0.362 nan 8.230 nan 0.000 0.433 190 H N 0.264 119.306 119.070 -0.047 0.000 2.352 190 H HA -0.177 4.421 4.556 0.069 0.000 0.299 190 H C 2.072 177.478 175.328 0.131 0.000 1.097 190 H CA 1.615 57.807 56.048 0.240 0.000 1.311 190 H CB 0.016 29.918 29.762 0.232 0.000 1.377 190 H HN 0.290 nan 8.280 nan 0.000 0.504 191 A N -0.200 122.582 122.820 -0.063 0.000 1.902 191 A HA -0.223 4.139 4.320 0.071 0.000 0.217 191 A C 2.415 179.966 177.584 -0.054 0.000 1.181 191 A CA 1.764 53.739 52.037 -0.104 0.000 0.623 191 A CB -1.176 17.806 19.000 -0.029 0.000 0.818 191 A HN 0.797 nan 8.150 nan 0.000 0.443 192 H N -2.479 116.480 119.070 -0.185 0.000 2.357 192 H HA -0.169 4.431 4.556 0.073 0.000 0.301 192 H C 1.862 177.121 175.328 -0.115 0.000 1.082 192 H CA 1.561 57.515 56.048 -0.158 0.000 1.342 192 H CB -0.023 29.628 29.762 -0.184 0.000 1.389 192 H HN 0.540 nan 8.280 nan 0.000 0.511 193 Y N 0.795 120.923 120.300 -0.286 0.000 2.224 193 Y HA -0.180 4.416 4.550 0.076 0.000 0.289 193 Y C 2.667 178.216 175.900 -0.585 0.000 1.146 193 Y CA 0.645 58.350 58.100 -0.659 0.000 1.182 193 Y CB -0.734 37.053 38.460 -1.121 0.000 0.983 193 Y HN 0.218 nan 8.280 nan 0.000 0.524 194 L N -0.594 120.545 121.223 -0.140 0.000 2.046 194 L HA -0.256 4.126 4.340 0.071 0.000 0.208 194 L C 2.553 179.374 176.870 -0.081 0.000 1.077 194 L CA 1.441 56.260 54.840 -0.036 0.000 0.747 194 L CB -0.619 41.405 42.059 -0.057 0.000 0.896 194 L HN 0.186 nan 8.230 nan 0.000 0.432 195 Q N 0.109 119.864 119.800 -0.075 0.000 2.030 195 Q HA -0.214 4.169 4.340 0.071 0.000 0.204 195 Q C 2.366 178.305 176.000 -0.101 0.000 0.986 195 Q CA 1.684 57.468 55.803 -0.033 0.000 0.843 195 Q CB -0.085 28.692 28.738 0.065 0.000 0.904 195 Q HN 0.453 nan 8.270 nan 0.000 0.420 196 L N -0.293 120.782 121.223 -0.247 0.000 1.994 196 L HA -0.212 4.171 4.340 0.071 0.000 0.208 196 L C 2.543 179.089 176.870 -0.539 0.000 1.071 196 L CA 1.105 55.686 54.840 -0.432 0.000 0.745 196 L CB -0.744 40.889 42.059 -0.711 0.000 0.892 196 L HN 0.285 nan 8.230 nan 0.000 0.431 197 A N 0.233 122.622 122.820 -0.720 0.000 1.917 197 A HA -0.265 4.097 4.320 0.071 0.000 0.219 197 A C 2.444 180.104 177.584 0.126 0.000 1.182 197 A CA 2.326 54.136 52.037 -0.378 0.000 0.633 197 A CB -0.826 18.095 19.000 -0.132 0.000 0.819 197 A HN 0.559 nan 8.150 nan 0.000 0.448 198 S N -0.537 115.184 115.700 0.037 0.000 2.561 198 S HA -0.083 4.430 4.470 0.071 0.000 0.225 198 S C 1.538 176.172 174.600 0.057 0.000 0.977 198 S CA 0.959 59.199 58.200 0.066 0.000 0.926 198 S CB -0.254 62.964 63.200 0.031 0.000 0.769 198 S HN 0.864 nan 8.310 nan 0.000 0.533 199 Q N -0.103 119.741 119.800 0.074 0.000 2.245 199 Q HA 0.241 4.624 4.340 0.071 0.000 0.250 199 Q C 1.669 177.715 176.000 0.078 0.000 0.830 199 Q CA -0.155 55.678 55.803 0.049 0.000 0.950 199 Q CB -0.812 27.947 28.738 0.035 0.000 1.124 199 Q HN 0.600 nan 8.270 nan 0.000 0.502 200 F N 0.666 120.595 119.950 -0.035 0.000 2.216 200 F HA -0.054 4.515 4.527 0.070 0.000 0.300 200 F C 1.532 177.361 175.800 0.048 0.000 1.085 200 F CA 0.765 58.786 58.000 0.036 0.000 1.326 200 F CB -0.328 38.755 39.000 0.139 0.000 1.027 200 F HN -0.125 nan 8.300 nan 0.000 0.497 201 V N 0.029 119.396 119.914 -0.912 0.000 2.427 201 V HA -0.182 3.981 4.120 0.071 0.000 0.248 201 V C 1.603 177.519 176.094 -0.295 0.000 1.051 201 V CA 1.969 63.828 62.300 -0.735 0.000 1.048 201 V CB -0.578 30.858 31.823 -0.644 0.000 0.666 201 V HN 0.481 nan 8.190 nan 0.000 0.456 202 S N -1.037 114.553 115.700 -0.184 0.000 2.651 202 S HA 0.203 4.716 4.470 0.071 0.000 0.246 202 S C 0.433 175.005 174.600 -0.048 0.000 1.039 202 S CA -0.295 57.847 58.200 -0.096 0.000 1.013 202 S CB 0.082 63.237 63.200 -0.076 0.000 0.861 202 S HN 0.624 nan 8.310 nan 0.000 0.485 203 Q N 1.623 121.405 119.800 -0.030 0.000 2.344 203 Q HA 0.188 4.571 4.340 0.071 0.000 0.253 203 Q C 0.828 176.834 176.000 0.011 0.000 1.050 203 Q CA -0.047 55.761 55.803 0.008 0.000 0.912 203 Q CB 0.559 29.325 28.738 0.047 0.000 1.258 203 Q HN 0.061 nan 8.270 nan 0.000 0.443 204 E N 3.306 123.511 120.200 0.007 0.000 2.153 204 E HA -0.083 4.310 4.350 0.071 0.000 0.194 204 E C -0.510 176.099 176.600 0.016 0.000 0.988 204 E CA 1.351 57.755 56.400 0.008 0.000 0.811 204 E CB 0.375 30.078 29.700 0.004 0.000 0.746 204 E HN 0.432 nan 8.360 nan 0.000 0.466 205 K N -0.127 120.287 120.400 0.023 0.000 2.422 205 K HA 0.383 4.746 4.320 0.071 0.000 0.251 205 K C -2.668 173.956 176.600 0.040 0.000 0.933 205 K CA -2.245 54.059 56.287 0.028 0.000 0.798 205 K CB 1.996 34.510 32.500 0.024 0.000 1.238 205 K HN -0.190 nan 8.250 nan 0.000 0.428 206 P HA -0.048 nan 4.420 nan 0.000 0.264 206 P C -0.666 176.668 177.300 0.056 0.000 1.183 206 P CA 0.527 63.661 63.100 0.055 0.000 0.763 206 P CB 0.413 32.142 31.700 0.049 0.000 0.807 207 E N 0.000 120.242 120.200 0.070 0.000 2.725 207 E HA 0.000 4.393 4.350 0.071 0.000 0.291 207 E CA 0.000 56.444 56.400 0.073 0.000 0.976 207 E CB 0.000 29.738 29.700 0.064 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440