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 1r6q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNQELELSL NMAFARAREH RHEFMTVEHL LLALLSNPSA REALEACSVD DATA SEQUENCE LVALRQELEA FIEQTTPVLP ASEEERDTQP TLSFQRVLQR AVFHVQSSGR DATA SEQUENCE NEVTGANVLV AIFSEQESQA AYLLRKHEVS RLDVVNFISH GT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 2.487 123.721 121.223 0.017 0.000 2.326 2 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 2 L C 0.388 177.271 176.870 0.021 0.000 1.092 2 L CA -0.644 54.209 54.840 0.021 0.000 0.810 2 L CB 0.696 42.772 42.059 0.027 0.000 1.153 2 L HN 0.792 nan 8.230 nan 0.000 0.439 3 N N 1.945 120.658 118.700 0.021 0.000 2.441 3 N HA -0.071 4.669 4.740 -0.000 0.000 0.251 3 N C 1.028 176.554 175.510 0.026 0.000 1.242 3 N CA 0.134 53.197 53.050 0.022 0.000 0.898 3 N CB 0.834 39.335 38.487 0.023 0.000 1.100 3 N HN 0.658 nan 8.380 nan 0.000 0.443 4 Q N 1.171 120.986 119.800 0.025 0.000 2.181 4 Q HA -0.217 4.123 4.340 -0.000 0.000 0.205 4 Q C 0.642 176.661 176.000 0.033 0.000 0.980 4 Q CA 1.665 57.485 55.803 0.028 0.000 0.862 4 Q CB -0.177 28.576 28.738 0.024 0.000 0.905 4 Q HN 0.642 nan 8.270 nan 0.000 0.429 5 E N 0.753 120.973 120.200 0.032 0.000 2.152 5 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 5 E C 1.676 178.301 176.600 0.042 0.000 0.983 5 E CA 0.791 57.213 56.400 0.036 0.000 0.818 5 E CB -0.056 29.665 29.700 0.035 0.000 0.758 5 E HN 0.305 nan 8.360 nan 0.000 0.467 6 L N 1.016 122.263 121.223 0.041 0.000 2.072 6 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 6 L C 2.107 179.010 176.870 0.055 0.000 1.079 6 L CA 1.844 56.711 54.840 0.045 0.000 0.752 6 L CB -0.421 41.660 42.059 0.036 0.000 0.906 6 L HN 0.099 nan 8.230 nan 0.000 0.436 7 E N -0.470 119.761 120.200 0.051 0.000 2.085 7 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 7 E C 2.306 178.948 176.600 0.069 0.000 0.994 7 E CA 1.691 58.126 56.400 0.059 0.000 0.801 7 E CB -0.279 29.451 29.700 0.050 0.000 0.743 7 E HN 0.590 nan 8.360 nan 0.000 0.453 8 L N 0.408 121.667 121.223 0.059 0.000 2.017 8 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 8 L C 2.419 179.334 176.870 0.075 0.000 1.073 8 L CA 1.638 56.514 54.840 0.061 0.000 0.745 8 L CB -0.226 41.862 42.059 0.048 0.000 0.894 8 L HN 0.093 nan 8.230 nan 0.000 0.432 9 S N -0.007 115.738 115.700 0.075 0.000 2.370 9 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 9 S C 1.851 176.524 174.600 0.123 0.000 1.033 9 S CA 1.585 59.838 58.200 0.089 0.000 1.011 9 S CB -0.404 62.842 63.200 0.077 0.000 0.852 9 S HN 0.380 nan 8.310 nan 0.000 0.457 10 L N 1.505 122.805 121.223 0.128 0.000 2.027 10 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 10 L C 2.286 179.261 176.870 0.175 0.000 1.074 10 L CA 0.946 55.888 54.840 0.170 0.000 0.745 10 L CB -0.756 41.399 42.059 0.160 0.000 0.898 10 L HN 0.238 nan 8.230 nan 0.000 0.433 11 N N 0.047 118.839 118.700 0.155 0.000 2.104 11 N HA -0.239 4.501 4.740 -0.000 0.000 0.190 11 N C 1.792 177.403 175.510 0.167 0.000 1.024 11 N CA 1.528 54.682 53.050 0.174 0.000 0.853 11 N CB -0.284 38.274 38.487 0.118 0.000 1.008 11 N HN 0.218 nan 8.380 nan 0.000 0.424 12 M N 0.851 120.530 119.600 0.133 0.000 2.117 12 M HA -0.020 4.460 4.480 -0.000 0.000 0.262 12 M C 1.821 178.213 176.300 0.154 0.000 1.065 12 M CA 1.359 56.729 55.300 0.116 0.000 1.114 12 M CB -0.336 32.323 32.600 0.097 0.000 1.361 12 M HN 0.148 nan 8.290 nan 0.000 0.408 13 A N -0.622 122.313 122.820 0.192 0.000 1.930 13 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 13 A C 2.057 179.798 177.584 0.261 0.000 1.175 13 A CA 1.432 53.610 52.037 0.236 0.000 0.627 13 A CB -1.165 17.987 19.000 0.254 0.000 0.815 13 A HN 0.593 nan 8.150 nan 0.000 0.443 14 F N 0.763 120.724 119.950 0.018 0.000 2.163 14 F HA 0.025 4.552 4.527 -0.000 0.000 0.297 14 F C 2.611 178.391 175.800 -0.034 0.000 1.094 14 F CA 0.396 58.367 58.000 -0.048 0.000 1.290 14 F CB -0.876 38.094 39.000 -0.049 0.000 1.017 14 F HN 0.268 nan 8.300 nan 0.000 0.483 15 A N 0.294 123.164 122.820 0.083 0.000 1.902 15 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 15 A C 2.402 179.954 177.584 -0.053 0.000 1.181 15 A CA 1.489 53.496 52.037 -0.051 0.000 0.623 15 A CB -0.617 18.373 19.000 -0.018 0.000 0.818 15 A HN 0.370 nan 8.150 nan 0.000 0.443 16 R N -0.646 119.876 120.500 0.036 0.000 2.115 16 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 16 R C 2.436 178.780 176.300 0.073 0.000 1.100 16 R CA 0.965 57.088 56.100 0.038 0.000 0.980 16 R CB -0.373 30.014 30.300 0.146 0.000 0.875 16 R HN 0.518 nan 8.270 nan 0.000 0.445 17 A N 1.308 124.217 122.820 0.150 0.000 1.873 17 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 17 A C 2.074 179.611 177.584 -0.078 0.000 1.186 17 A CA 1.153 53.268 52.037 0.129 0.000 0.616 17 A CB -0.310 18.700 19.000 0.016 0.000 0.823 17 A HN 0.190 nan 8.150 nan 0.000 0.442 18 R N -0.540 119.872 120.500 -0.146 0.000 2.096 18 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 18 R C 2.088 178.260 176.300 -0.214 0.000 1.127 18 R CA 1.260 57.232 56.100 -0.213 0.000 0.968 18 R CB -0.203 29.916 30.300 -0.301 0.000 0.861 18 R HN 0.473 nan 8.270 nan 0.000 0.440 19 E N -0.061 119.986 120.200 -0.256 0.000 2.110 19 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 19 E C 1.478 177.841 176.600 -0.394 0.000 0.988 19 E CA 1.148 57.349 56.400 -0.333 0.000 0.804 19 E CB -0.029 29.422 29.700 -0.415 0.000 0.745 19 E HN 0.511 nan 8.360 nan 0.000 0.458 20 H N 0.052 118.955 119.070 -0.278 0.000 2.539 20 H HA 0.187 4.743 4.556 -0.000 0.000 0.267 20 H C 0.343 175.482 175.328 -0.314 0.000 0.982 20 H CA 0.198 56.019 56.048 -0.377 0.000 1.146 20 H CB 0.432 29.747 29.762 -0.746 0.000 1.382 20 H HN 0.038 nan 8.280 nan 0.000 0.577 21 R N 0.362 120.773 120.500 -0.148 0.000 3.776 21 R HA -0.175 4.165 4.340 -0.000 0.000 0.312 21 R C -0.658 175.665 176.300 0.038 0.000 1.181 21 R CA 0.322 56.385 56.100 -0.061 0.000 0.836 21 R CB -3.019 27.265 30.300 -0.027 0.000 1.324 21 R HN 0.627 nan 8.270 nan 0.000 0.501 22 H N 0.481 119.573 119.070 0.036 0.000 2.886 22 H HA 0.023 4.579 4.556 -0.000 0.000 0.329 22 H C 1.460 176.737 175.328 -0.086 0.000 1.044 22 H CA 0.154 56.219 56.048 0.028 0.000 1.456 22 H CB 0.971 30.800 29.762 0.111 0.000 1.464 22 H HN 0.227 nan 8.280 nan 0.000 0.573 23 E N 3.164 123.350 120.200 -0.024 0.000 2.208 23 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 23 E C -0.590 175.608 176.600 -0.671 0.000 0.988 23 E CA 0.659 56.827 56.400 -0.387 0.000 0.828 23 E CB 0.400 29.787 29.700 -0.521 0.000 0.763 23 E HN 0.356 nan 8.360 nan 0.000 0.478 24 F N -0.002 119.957 119.950 0.015 0.000 2.563 24 F HA 0.384 4.911 4.527 0.000 0.000 0.316 24 F C -0.018 175.679 175.800 -0.171 0.000 1.076 24 F CA -0.943 57.030 58.000 -0.045 0.000 0.921 24 F CB 1.692 40.678 39.000 -0.022 0.000 1.209 24 F HN -0.183 nan 8.300 nan 0.000 0.462 25 M N 3.802 123.366 119.600 -0.061 0.000 2.047 25 M HA 0.351 4.831 4.480 -0.000 0.000 0.342 25 M C -0.402 175.804 176.300 -0.157 0.000 1.058 25 M CA -0.297 54.784 55.300 -0.364 0.000 0.991 25 M CB 0.720 33.065 32.600 -0.425 0.000 1.474 25 M HN 0.870 nan 8.290 nan 0.000 0.419 26 T N 0.725 115.354 114.554 0.125 0.000 2.884 26 T HA 0.348 4.698 4.350 -0.000 0.000 0.277 26 T C 0.979 175.918 174.700 0.399 0.000 0.976 26 T CA -0.951 61.341 62.100 0.320 0.000 0.956 26 T CB 1.133 70.249 68.868 0.413 0.000 1.113 26 T HN 0.441 nan 8.240 nan 0.000 0.554 27 V N 1.044 121.150 119.914 0.319 0.000 2.759 27 V HA -0.038 4.082 4.120 -0.000 0.000 0.256 27 V C 2.484 178.688 176.094 0.184 0.000 1.080 27 V CA 1.629 64.074 62.300 0.242 0.000 1.101 27 V CB -1.167 30.718 31.823 0.103 0.000 0.698 27 V HN 0.809 nan 8.190 nan 0.000 0.477 28 E N -0.510 119.812 120.200 0.204 0.000 2.112 28 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 28 E C 2.086 178.766 176.600 0.133 0.000 0.979 28 E CA 0.960 57.437 56.400 0.129 0.000 0.814 28 E CB -0.349 29.447 29.700 0.160 0.000 0.762 28 E HN 0.707 nan 8.360 nan 0.000 0.460 29 H N -0.313 118.862 119.070 0.175 0.000 2.353 29 H HA -0.076 4.480 4.556 0.000 0.000 0.300 29 H C 1.837 177.269 175.328 0.174 0.000 1.090 29 H CA 1.334 57.489 56.048 0.178 0.000 1.327 29 H CB -0.111 29.764 29.762 0.188 0.000 1.383 29 H HN 0.073 nan 8.280 nan 0.000 0.508 30 L N 0.096 121.527 121.223 0.347 0.000 1.994 30 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 30 L C 2.117 179.070 176.870 0.138 0.000 1.071 30 L CA 1.357 56.362 54.840 0.276 0.000 0.745 30 L CB -0.827 41.408 42.059 0.294 0.000 0.892 30 L HN 0.266 nan 8.230 nan 0.000 0.431 31 L N -0.766 120.508 121.223 0.086 0.000 2.042 31 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 31 L C 2.334 179.219 176.870 0.025 0.000 1.076 31 L CA 1.869 56.719 54.840 0.018 0.000 0.749 31 L CB -0.981 41.058 42.059 -0.033 0.000 0.893 31 L HN 0.437 nan 8.230 nan 0.000 0.432 32 L N -0.129 121.123 121.223 0.049 0.000 2.042 32 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 32 L C 2.469 179.373 176.870 0.058 0.000 1.076 32 L CA 2.168 57.034 54.840 0.043 0.000 0.749 32 L CB -1.146 40.944 42.059 0.050 0.000 0.893 32 L HN 0.295 nan 8.230 nan 0.000 0.432 33 A N -0.900 121.975 122.820 0.093 0.000 1.969 33 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 33 A C 2.204 179.827 177.584 0.064 0.000 1.169 33 A CA 1.501 53.593 52.037 0.092 0.000 0.635 33 A CB -0.783 18.295 19.000 0.130 0.000 0.810 33 A HN 0.493 nan 8.150 nan 0.000 0.445 34 L N -0.192 121.062 121.223 0.053 0.000 2.362 34 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 34 L C 2.080 178.958 176.870 0.012 0.000 1.134 34 L CA 0.388 55.247 54.840 0.031 0.000 0.807 34 L CB -0.475 41.596 42.059 0.019 0.000 0.927 34 L HN 0.391 nan 8.230 nan 0.000 0.447 35 L N -0.496 120.730 121.223 0.005 0.000 2.265 35 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 35 L C 2.107 178.975 176.870 -0.004 0.000 1.117 35 L CA 1.380 56.212 54.840 -0.013 0.000 0.782 35 L CB -0.469 41.576 42.059 -0.022 0.000 0.914 35 L HN 0.392 nan 8.230 nan 0.000 0.441 36 S N -2.547 113.161 115.700 0.013 0.000 2.578 36 S HA 0.046 4.515 4.470 -0.000 0.000 0.231 36 S C 0.598 175.213 174.600 0.024 0.000 0.994 36 S CA -0.578 57.632 58.200 0.017 0.000 0.956 36 S CB -0.309 62.904 63.200 0.022 0.000 0.870 36 S HN 0.339 nan 8.310 nan 0.000 0.494 37 N N 2.737 121.453 118.700 0.026 0.000 2.411 37 N HA 0.192 4.932 4.740 -0.000 0.000 0.259 37 N C -2.088 173.440 175.510 0.030 0.000 1.103 37 N CA -1.522 51.547 53.050 0.032 0.000 0.954 37 N CB 1.454 39.963 38.487 0.037 0.000 1.085 37 N HN -0.075 nan 8.380 nan 0.000 0.485 38 P HA -0.213 nan 4.420 nan 0.000 0.215 38 P C 1.574 178.907 177.300 0.054 0.000 1.163 38 P CA 1.661 64.784 63.100 0.038 0.000 0.894 38 P CB 0.117 31.842 31.700 0.040 0.000 0.791 39 S N -0.744 114.994 115.700 0.064 0.000 2.368 39 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 39 S C 2.061 176.717 174.600 0.094 0.000 1.030 39 S CA 1.423 59.680 58.200 0.094 0.000 0.999 39 S CB -1.321 61.929 63.200 0.083 0.000 0.844 39 S HN 0.124 nan 8.310 nan 0.000 0.459 40 A N 1.901 124.753 122.820 0.054 0.000 1.930 40 A HA 0.148 4.468 4.320 -0.000 0.000 0.215 40 A C 2.322 179.897 177.584 -0.014 0.000 1.176 40 A CA 1.075 53.131 52.037 0.032 0.000 0.632 40 A CB -0.700 18.315 19.000 0.025 0.000 0.819 40 A HN 0.602 nan 8.150 nan 0.000 0.445 41 R N -0.264 120.227 120.500 -0.014 0.000 2.081 41 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 41 R C 1.736 177.981 176.300 -0.091 0.000 1.131 41 R CA 1.584 57.658 56.100 -0.044 0.000 0.960 41 R CB -0.185 30.104 30.300 -0.020 0.000 0.856 41 R HN 0.393 nan 8.270 nan 0.000 0.436 42 E N 0.607 120.767 120.200 -0.067 0.000 2.085 42 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 42 E C 1.881 178.143 176.600 -0.563 0.000 0.994 42 E CA 1.435 57.750 56.400 -0.141 0.000 0.801 42 E CB -0.402 29.369 29.700 0.118 0.000 0.743 42 E HN 0.468 nan 8.360 nan 0.000 0.453 43 A N 1.034 123.534 122.820 -0.533 0.000 1.902 43 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 43 A C 2.412 179.714 177.584 -0.470 0.000 1.181 43 A CA 1.223 52.801 52.037 -0.765 0.000 0.623 43 A CB -0.710 18.195 19.000 -0.157 0.000 0.818 43 A HN 0.203 nan 8.150 nan 0.000 0.443 44 L N -0.948 120.125 121.223 -0.251 0.000 2.141 44 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 44 L C 2.503 179.269 176.870 -0.173 0.000 1.094 44 L CA 1.391 56.134 54.840 -0.162 0.000 0.763 44 L CB -0.508 41.486 42.059 -0.109 0.000 0.908 44 L HN 0.457 nan 8.230 nan 0.000 0.437 45 E N 0.216 120.294 120.200 -0.202 0.000 2.150 45 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 45 E C 2.276 178.773 176.600 -0.172 0.000 0.985 45 E CA 0.962 57.269 56.400 -0.155 0.000 0.814 45 E CB -0.106 29.521 29.700 -0.123 0.000 0.752 45 E HN 0.475 nan 8.360 nan 0.000 0.466 46 A N 0.270 122.904 122.820 -0.310 0.000 2.067 46 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 46 A C 1.949 179.452 177.584 -0.135 0.000 1.158 46 A CA 0.735 52.621 52.037 -0.251 0.000 0.661 46 A CB -0.280 18.422 19.000 -0.496 0.000 0.801 46 A HN 0.338 nan 8.150 nan 0.000 0.452 47 C N -0.010 119.206 119.300 -0.141 0.000 2.693 47 C HA 0.351 4.811 4.460 -0.000 0.000 0.286 47 C C 1.158 176.122 174.990 -0.043 0.000 1.277 47 C CA 0.185 59.163 59.018 -0.067 0.000 1.705 47 C CB -1.691 26.017 27.740 -0.053 0.000 1.879 47 C HN 0.598 nan 8.230 nan 0.000 0.607 48 S N 0.234 115.902 115.700 -0.054 0.000 3.631 48 S HA -0.136 4.334 4.470 -0.000 0.000 0.366 48 S C 0.099 174.685 174.600 -0.023 0.000 0.993 48 S CA 0.161 58.342 58.200 -0.032 0.000 1.167 48 S CB -1.551 61.640 63.200 -0.014 0.000 0.909 48 S HN 0.542 nan 8.310 nan 0.000 0.478 49 V N 1.867 121.753 119.914 -0.047 0.000 2.530 49 V HA 0.195 4.315 4.120 -0.000 0.000 0.282 49 V C 0.787 176.838 176.094 -0.071 0.000 1.048 49 V CA -0.482 61.783 62.300 -0.058 0.000 0.997 49 V CB 1.387 33.140 31.823 -0.115 0.000 0.987 49 V HN 0.466 nan 8.190 nan 0.000 0.477 50 D N 4.398 124.769 120.400 -0.050 0.000 2.416 50 D HA 0.104 4.744 4.640 -0.000 0.000 0.240 50 D C 1.035 177.256 176.300 -0.131 0.000 1.250 50 D CA 0.202 54.175 54.000 -0.044 0.000 0.967 50 D CB 0.615 41.438 40.800 0.038 0.000 1.059 50 D HN 0.484 nan 8.370 nan 0.000 0.512 51 L N 2.976 124.134 121.223 -0.108 0.000 2.201 51 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 51 L C 2.300 179.120 176.870 -0.083 0.000 1.105 51 L CA 0.369 55.140 54.840 -0.115 0.000 0.775 51 L CB -0.113 41.898 42.059 -0.079 0.000 0.913 51 L HN 0.302 nan 8.230 nan 0.000 0.440 52 V N 0.155 120.040 119.914 -0.049 0.000 2.307 52 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 52 V C 2.770 178.854 176.094 -0.017 0.000 1.045 52 V CA 1.838 64.124 62.300 -0.024 0.000 1.024 52 V CB -0.787 31.031 31.823 -0.008 0.000 0.651 52 V HN 0.469 nan 8.190 nan 0.000 0.449 53 A N -0.196 122.619 122.820 -0.008 0.000 1.902 53 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 53 A C 2.155 179.749 177.584 0.017 0.000 1.181 53 A CA 2.021 54.081 52.037 0.037 0.000 0.623 53 A CB -0.594 18.477 19.000 0.118 0.000 0.818 53 A HN 0.439 nan 8.150 nan 0.000 0.443 54 L N 0.115 121.261 121.223 -0.129 0.000 2.046 54 L HA -0.122 4.217 4.340 -0.000 0.000 0.208 54 L C 2.443 179.271 176.870 -0.070 0.000 1.077 54 L CA 2.429 57.158 54.840 -0.186 0.000 0.747 54 L CB -0.686 41.121 42.059 -0.419 0.000 0.896 54 L HN 0.514 nan 8.230 nan 0.000 0.432 55 R N -0.879 119.587 120.500 -0.056 0.000 2.073 55 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 55 R C 2.223 178.527 176.300 0.006 0.000 1.134 55 R CA 1.992 58.080 56.100 -0.020 0.000 0.952 55 R CB -0.308 29.984 30.300 -0.013 0.000 0.850 55 R HN 0.555 nan 8.270 nan 0.000 0.433 56 Q N 0.123 119.931 119.800 0.013 0.000 2.084 56 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 56 Q C 2.032 178.059 176.000 0.045 0.000 0.978 56 Q CA 1.980 57.800 55.803 0.028 0.000 0.844 56 Q CB -0.035 28.721 28.738 0.029 0.000 0.898 56 Q HN 0.534 nan 8.270 nan 0.000 0.426 57 E N 0.567 120.801 120.200 0.056 0.000 2.110 57 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 57 E C 2.012 178.666 176.600 0.092 0.000 0.988 57 E CA 0.838 57.287 56.400 0.082 0.000 0.804 57 E CB -0.034 29.727 29.700 0.101 0.000 0.745 57 E HN 0.286 nan 8.360 nan 0.000 0.458 58 L N 0.746 122.004 121.223 0.057 0.000 2.056 58 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 58 L C 2.330 179.247 176.870 0.078 0.000 1.078 58 L CA 1.177 56.055 54.840 0.064 0.000 0.749 58 L CB -0.225 41.843 42.059 0.015 0.000 0.901 58 L HN 0.101 nan 8.230 nan 0.000 0.433 59 E N -0.006 120.218 120.200 0.039 0.000 2.085 59 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 59 E C 2.267 178.875 176.600 0.013 0.000 0.994 59 E CA 1.205 57.613 56.400 0.012 0.000 0.801 59 E CB -0.166 29.541 29.700 0.011 0.000 0.743 59 E HN 0.506 nan 8.360 nan 0.000 0.453 60 A N 0.743 123.592 122.820 0.047 0.000 1.898 60 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 60 A C 1.962 179.582 177.584 0.060 0.000 1.181 60 A CA 1.017 53.081 52.037 0.045 0.000 0.620 60 A CB -0.665 18.372 19.000 0.062 0.000 0.819 60 A HN 0.359 nan 8.150 nan 0.000 0.442 61 F N 0.487 120.420 119.950 -0.028 0.000 2.113 61 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 61 F C 1.958 177.719 175.800 -0.065 0.000 1.103 61 F CA 1.719 59.701 58.000 -0.030 0.000 1.248 61 F CB -0.184 38.810 39.000 -0.009 0.000 0.999 61 F HN 0.164 nan 8.300 nan 0.000 0.475 62 I N 0.472 121.016 120.570 -0.044 0.000 2.163 62 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 62 I C 2.410 178.354 176.117 -0.287 0.000 1.085 62 I CA 1.976 63.144 61.300 -0.220 0.000 1.347 62 I CB -0.486 37.367 38.000 -0.245 0.000 1.044 62 I HN 0.235 nan 8.210 nan 0.000 0.408 63 E N 0.935 121.030 120.200 -0.175 0.000 2.106 63 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 63 E C 2.115 178.627 176.600 -0.147 0.000 0.984 63 E CA 1.478 57.800 56.400 -0.130 0.000 0.806 63 E CB -0.075 29.573 29.700 -0.087 0.000 0.750 63 E HN 0.454 nan 8.360 nan 0.000 0.458 64 Q N -0.946 118.747 119.800 -0.178 0.000 2.245 64 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 64 Q C 1.490 177.345 176.000 -0.241 0.000 0.955 64 Q CA 1.670 57.371 55.803 -0.170 0.000 0.870 64 Q CB 0.341 29.002 28.738 -0.129 0.000 0.945 64 Q HN 0.491 nan 8.270 nan 0.000 0.461 65 T N -4.520 109.790 114.554 -0.405 0.000 2.975 65 T HA 0.128 4.477 4.350 -0.000 0.000 0.257 65 T C 0.651 175.175 174.700 -0.293 0.000 1.003 65 T CA -0.302 61.547 62.100 -0.418 0.000 0.932 65 T CB 0.403 68.823 68.868 -0.746 0.000 1.087 65 T HN -0.151 nan 8.240 nan 0.000 0.512 66 T N 4.990 119.370 114.554 -0.290 0.000 2.749 66 T HA 0.474 4.824 4.350 -0.000 0.000 0.295 66 T C -2.626 172.017 174.700 -0.095 0.000 0.936 66 T CA -0.945 61.037 62.100 -0.197 0.000 1.060 66 T CB 1.053 69.677 68.868 -0.407 0.000 0.904 66 T HN 0.176 nan 8.240 nan 0.000 0.500 67 P HA 0.261 nan 4.420 nan 0.000 0.269 67 P C -0.836 176.514 177.300 0.083 0.000 1.209 67 P CA -0.441 62.700 63.100 0.069 0.000 0.776 67 P CB 0.519 32.302 31.700 0.139 0.000 0.876 68 V N 4.162 124.123 119.914 0.079 0.000 2.435 68 V HA 0.231 4.350 4.120 -0.000 0.000 0.290 68 V C 0.428 176.544 176.094 0.035 0.000 1.030 68 V CA -0.801 61.559 62.300 0.099 0.000 0.881 68 V CB 1.268 33.158 31.823 0.111 0.000 0.983 68 V HN 0.388 nan 8.190 nan 0.000 0.445 69 L N 6.716 127.945 121.223 0.009 0.000 2.499 69 L HA 0.211 4.551 4.340 -0.000 0.000 0.273 69 L C -2.016 174.847 176.870 -0.012 0.000 1.195 69 L CA -1.212 53.614 54.840 -0.024 0.000 0.882 69 L CB 0.093 42.122 42.059 -0.049 0.000 1.133 69 L HN 0.446 nan 8.230 nan 0.000 0.483 70 P HA 0.007 nan 4.420 nan 0.000 0.269 70 P C 0.269 177.560 177.300 -0.015 0.000 1.209 70 P CA -0.123 62.971 63.100 -0.009 0.000 0.776 70 P CB 0.882 32.577 31.700 -0.010 0.000 0.876 71 A N 2.521 125.334 122.820 -0.012 0.000 1.986 71 A HA -0.222 4.097 4.320 -0.000 0.000 0.220 71 A C 2.114 179.686 177.584 -0.019 0.000 1.171 71 A CA 2.358 54.386 52.037 -0.015 0.000 0.640 71 A CB -1.548 17.445 19.000 -0.012 0.000 0.811 71 A HN 0.646 nan 8.150 nan 0.000 0.451 72 S N 0.438 116.128 115.700 -0.016 0.000 2.335 72 S HA -0.128 4.342 4.470 -0.000 0.000 0.216 72 S C 0.760 175.347 174.600 -0.021 0.000 1.032 72 S CA 0.784 58.973 58.200 -0.017 0.000 1.000 72 S CB -0.721 62.471 63.200 -0.013 0.000 0.928 72 S HN 0.625 nan 8.310 nan 0.000 0.434 73 E N 2.203 122.389 120.200 -0.023 0.000 1.939 73 E HA 0.092 4.442 4.350 -0.000 0.000 0.259 73 E C 0.244 176.823 176.600 -0.036 0.000 1.259 73 E CA -0.034 56.349 56.400 -0.028 0.000 0.971 73 E CB 0.097 29.780 29.700 -0.029 0.000 1.055 73 E HN 0.634 nan 8.360 nan 0.000 0.420 74 E N 2.283 122.462 120.200 -0.035 0.000 2.442 74 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 74 E C 1.476 178.049 176.600 -0.046 0.000 1.030 74 E CA 0.088 56.462 56.400 -0.043 0.000 0.869 74 E CB 0.254 29.930 29.700 -0.039 0.000 0.857 74 E HN 0.479 nan 8.360 nan 0.000 0.505 75 E N 1.458 121.635 120.200 -0.038 0.000 2.153 75 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 75 E C 0.567 177.143 176.600 -0.041 0.000 0.988 75 E CA 0.438 56.816 56.400 -0.035 0.000 0.811 75 E CB 0.325 30.009 29.700 -0.027 0.000 0.746 75 E HN 0.023 nan 8.360 nan 0.000 0.466 76 R N 1.445 121.916 120.500 -0.049 0.000 2.340 76 R HA 0.078 4.418 4.340 -0.000 0.000 0.300 76 R C -0.503 175.753 176.300 -0.074 0.000 1.069 76 R CA -0.327 55.737 56.100 -0.059 0.000 0.984 76 R CB 0.922 31.181 30.300 -0.069 0.000 1.003 76 R HN 0.093 nan 8.270 nan 0.000 0.459 77 D N 0.627 120.986 120.400 -0.068 0.000 2.437 77 D HA 0.149 4.789 4.640 -0.000 0.000 0.259 77 D C -0.500 175.756 176.300 -0.074 0.000 1.118 77 D CA -0.234 53.717 54.000 -0.082 0.000 1.017 77 D CB 1.219 41.987 40.800 -0.053 0.000 1.120 77 D HN 0.231 nan 8.370 nan 0.000 0.541 78 T N 1.264 115.781 114.554 -0.061 0.000 2.930 78 T HA 0.217 4.567 4.350 -0.000 0.000 0.306 78 T C -0.125 174.631 174.700 0.092 0.000 1.045 78 T CA 0.088 62.187 62.100 -0.002 0.000 1.134 78 T CB 0.720 69.624 68.868 0.060 0.000 0.961 78 T HN 0.267 nan 8.240 nan 0.000 0.545 79 Q N 4.395 124.166 119.800 -0.048 0.000 2.333 79 Q HA 0.376 4.716 4.340 -0.000 0.000 0.265 79 Q C -2.643 173.387 176.000 0.051 0.000 0.989 79 Q CA -2.279 53.526 55.803 0.002 0.000 0.842 79 Q CB 1.389 30.110 28.738 -0.029 0.000 1.262 79 Q HN 0.235 nan 8.270 nan 0.000 0.451 80 P HA 0.042 nan 4.420 nan 0.000 0.271 80 P C -0.466 176.872 177.300 0.064 0.000 1.216 80 P CA -0.098 62.877 63.100 -0.209 0.000 0.776 80 P CB 0.762 32.253 31.700 -0.347 0.000 0.881 81 T N 0.272 114.886 114.554 0.099 0.000 2.813 81 T HA 0.086 4.436 4.350 -0.000 0.000 0.297 81 T C 1.365 176.138 174.700 0.122 0.000 1.036 81 T CA -0.590 61.567 62.100 0.096 0.000 1.044 81 T CB 0.262 69.160 68.868 0.050 0.000 0.993 81 T HN 0.069 nan 8.240 nan 0.000 0.535 82 L N 1.274 122.534 121.223 0.062 0.000 2.083 82 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 82 L C 2.967 179.880 176.870 0.071 0.000 1.083 82 L CA 1.801 56.678 54.840 0.060 0.000 0.752 82 L CB -1.308 40.764 42.059 0.021 0.000 0.899 82 L HN 0.949 nan 8.230 nan 0.000 0.433 83 S N -1.435 114.305 115.700 0.067 0.000 2.368 83 S HA -0.247 4.222 4.470 -0.000 0.000 0.225 83 S C 2.051 176.703 174.600 0.088 0.000 1.030 83 S CA 1.432 59.668 58.200 0.060 0.000 0.999 83 S CB -0.492 62.739 63.200 0.052 0.000 0.844 83 S HN 0.479 nan 8.310 nan 0.000 0.459 84 F N 2.055 122.007 119.950 0.003 0.000 2.134 84 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 84 F C 2.346 178.141 175.800 -0.008 0.000 1.097 84 F CA 1.904 59.905 58.000 0.002 0.000 1.264 84 F CB -0.574 38.427 39.000 0.001 0.000 1.001 84 F HN 0.276 nan 8.300 nan 0.000 0.479 85 Q N -0.087 119.854 119.800 0.234 0.000 2.084 85 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 85 Q C 2.372 178.367 176.000 -0.008 0.000 0.978 85 Q CA 1.696 57.571 55.803 0.120 0.000 0.844 85 Q CB -0.282 28.536 28.738 0.134 0.000 0.898 85 Q HN 0.439 nan 8.270 nan 0.000 0.426 86 R N -0.089 120.407 120.500 -0.006 0.000 2.075 86 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 86 R C 2.336 178.604 176.300 -0.054 0.000 1.126 86 R CA 1.154 57.239 56.100 -0.025 0.000 0.963 86 R CB -0.297 29.995 30.300 -0.013 0.000 0.858 86 R HN 0.105 nan 8.270 nan 0.000 0.435 87 V N 1.413 121.267 119.914 -0.099 0.000 2.332 87 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 87 V C 2.347 178.352 176.094 -0.148 0.000 1.055 87 V CA 1.469 63.693 62.300 -0.128 0.000 1.038 87 V CB -0.387 31.326 31.823 -0.184 0.000 0.651 87 V HN 0.296 nan 8.190 nan 0.000 0.450 88 L N -0.454 120.625 121.223 -0.240 0.000 2.027 88 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 88 L C 2.585 179.421 176.870 -0.057 0.000 1.074 88 L CA 1.965 56.693 54.840 -0.187 0.000 0.745 88 L CB -1.317 40.590 42.059 -0.254 0.000 0.898 88 L HN 0.458 nan 8.230 nan 0.000 0.433 89 Q N -0.831 118.950 119.800 -0.031 0.000 2.061 89 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 89 Q C 2.275 178.321 176.000 0.076 0.000 0.984 89 Q CA 1.731 57.548 55.803 0.024 0.000 0.846 89 Q CB -0.176 28.564 28.738 0.004 0.000 0.902 89 Q HN 0.364 nan 8.270 nan 0.000 0.421 90 R N 0.285 120.815 120.500 0.051 0.000 2.083 90 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 90 R C 2.169 178.569 176.300 0.166 0.000 1.137 90 R CA 1.429 57.593 56.100 0.108 0.000 0.951 90 R CB -0.277 30.055 30.300 0.054 0.000 0.851 90 R HN 0.263 nan 8.270 nan 0.000 0.434 91 A N 0.011 122.888 122.820 0.097 0.000 1.898 91 A HA -0.084 4.235 4.320 -0.000 0.000 0.216 91 A C 2.262 179.924 177.584 0.130 0.000 1.181 91 A CA 1.470 53.576 52.037 0.114 0.000 0.620 91 A CB -0.464 18.564 19.000 0.047 0.000 0.819 91 A HN 0.236 nan 8.150 nan 0.000 0.442 92 V N -1.291 118.681 119.914 0.098 0.000 2.295 92 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 92 V C 2.267 178.422 176.094 0.102 0.000 1.049 92 V CA 2.129 64.477 62.300 0.079 0.000 1.024 92 V CB -0.885 30.980 31.823 0.070 0.000 0.648 92 V HN 0.633 nan 8.190 nan 0.000 0.447 93 F N 0.927 120.890 119.950 0.020 0.000 2.134 93 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 93 F C 2.486 178.300 175.800 0.023 0.000 1.097 93 F CA 2.268 60.279 58.000 0.018 0.000 1.264 93 F CB -0.536 38.480 39.000 0.026 0.000 1.001 93 F HN 0.395 nan 8.300 nan 0.000 0.479 94 H N -0.309 118.767 119.070 0.010 0.000 2.319 94 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 94 H C 2.067 177.311 175.328 -0.138 0.000 1.092 94 H CA 2.564 58.565 56.048 -0.079 0.000 1.302 94 H CB -0.786 28.984 29.762 0.013 0.000 1.373 94 H HN 0.130 nan 8.280 nan 0.000 0.497 95 V N 0.847 120.537 119.914 -0.374 0.000 2.343 95 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 95 V C 2.443 178.348 176.094 -0.315 0.000 1.051 95 V CA 2.207 64.283 62.300 -0.375 0.000 1.036 95 V CB -0.571 31.174 31.823 -0.130 0.000 0.654 95 V HN 0.526 nan 8.190 nan 0.000 0.451 96 Q N 0.328 119.968 119.800 -0.267 0.000 2.046 96 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 96 Q C 2.475 178.282 176.000 -0.321 0.000 0.975 96 Q CA 1.977 57.635 55.803 -0.242 0.000 0.836 96 Q CB -0.297 28.331 28.738 -0.183 0.000 0.896 96 Q HN 0.796 nan 8.270 nan 0.000 0.428 97 S N 0.144 115.543 115.700 -0.502 0.000 2.447 97 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 97 S C 1.908 176.324 174.600 -0.307 0.000 1.006 97 S CA 1.073 58.992 58.200 -0.467 0.000 0.957 97 S CB -0.187 62.593 63.200 -0.699 0.000 0.773 97 S HN 0.335 nan 8.310 nan 0.000 0.507 98 S N 0.180 115.672 115.700 -0.346 0.000 2.593 98 S HA 0.454 4.924 4.470 -0.000 0.000 0.217 98 S C 1.581 176.068 174.600 -0.189 0.000 0.966 98 S CA 0.449 58.492 58.200 -0.262 0.000 0.914 98 S CB -0.601 62.381 63.200 -0.364 0.000 0.776 98 S HN 1.415 nan 8.310 nan 0.000 0.523 99 G N 1.376 110.067 108.800 -0.181 0.000 2.179 99 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 99 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 99 G C 0.309 175.142 174.900 -0.112 0.000 0.977 99 G CA 0.129 45.153 45.100 -0.125 0.000 0.641 99 G HN 0.521 nan 8.290 nan 0.000 0.533 100 R N -0.185 120.232 120.500 -0.138 0.000 2.580 100 R HA 0.480 4.820 4.340 -0.000 0.000 0.267 100 R C 1.004 177.251 176.300 -0.090 0.000 1.125 100 R CA -0.513 55.524 56.100 -0.106 0.000 1.188 100 R CB 0.080 30.311 30.300 -0.115 0.000 1.155 100 R HN 0.176 nan 8.270 nan 0.000 0.586 101 N N 0.250 118.913 118.700 -0.062 0.000 2.460 101 N HA -0.024 4.716 4.740 -0.000 0.000 0.193 101 N C -0.482 175.009 175.510 -0.033 0.000 1.080 101 N CA 0.436 53.459 53.050 -0.045 0.000 0.869 101 N CB 0.735 39.202 38.487 -0.032 0.000 1.201 101 N HN 0.576 nan 8.380 nan 0.000 0.457 102 E N 0.824 121.009 120.200 -0.026 0.000 2.171 102 E HA 0.430 4.780 4.350 -0.000 0.000 0.271 102 E C -0.765 175.833 176.600 -0.002 0.000 0.916 102 E CA -0.696 55.698 56.400 -0.011 0.000 0.774 102 E CB 2.268 31.966 29.700 -0.002 0.000 1.128 102 E HN -0.306 nan 8.360 nan 0.000 0.403 103 V N 3.111 123.029 119.914 0.008 0.000 2.498 103 V HA 0.259 4.379 4.120 -0.000 0.000 0.279 103 V C 0.624 176.736 176.094 0.030 0.000 1.048 103 V CA -0.199 62.115 62.300 0.024 0.000 0.967 103 V CB 0.873 32.710 31.823 0.024 0.000 0.988 103 V HN 0.928 nan 8.190 nan 0.000 0.473 104 T N 1.464 116.043 114.554 0.041 0.000 2.937 104 T HA 0.534 4.884 4.350 -0.000 0.000 0.283 104 T C 1.339 176.065 174.700 0.042 0.000 1.012 104 T CA 0.031 62.155 62.100 0.042 0.000 0.997 104 T CB 1.695 70.592 68.868 0.048 0.000 1.136 104 T HN 0.676 nan 8.240 nan 0.000 0.551 105 G N -0.136 108.690 108.800 0.043 0.000 2.432 105 G HA2 0.050 4.010 3.960 -0.000 0.000 0.219 105 G HA3 0.050 4.010 3.960 -0.000 0.000 0.219 105 G C 1.670 176.596 174.900 0.045 0.000 1.135 105 G CA 0.720 45.843 45.100 0.038 0.000 0.767 105 G HN 1.075 nan 8.290 nan 0.000 0.550 106 A N 1.299 124.157 122.820 0.063 0.000 1.933 106 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 106 A C 2.157 179.782 177.584 0.068 0.000 1.175 106 A CA 1.800 53.885 52.037 0.080 0.000 0.628 106 A CB -0.563 18.506 19.000 0.115 0.000 0.814 106 A HN 0.486 nan 8.150 nan 0.000 0.444 107 N N -0.254 118.483 118.700 0.062 0.000 2.120 107 N HA -0.110 4.629 4.740 -0.000 0.000 0.188 107 N C 1.496 177.031 175.510 0.042 0.000 1.024 107 N CA 1.407 54.493 53.050 0.060 0.000 0.852 107 N CB -0.226 38.328 38.487 0.113 0.000 1.003 107 N HN 0.257 nan 8.380 nan 0.000 0.424 108 V N 1.111 121.042 119.914 0.028 0.000 2.343 108 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 108 V C 2.170 178.263 176.094 -0.001 0.000 1.051 108 V CA 1.093 63.389 62.300 -0.007 0.000 1.036 108 V CB -0.545 31.257 31.823 -0.034 0.000 0.654 108 V HN 0.298 nan 8.190 nan 0.000 0.451 109 L N 0.198 121.437 121.223 0.027 0.000 2.042 109 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 109 L C 2.376 179.337 176.870 0.151 0.000 1.076 109 L CA 1.901 56.769 54.840 0.047 0.000 0.749 109 L CB -0.643 41.462 42.059 0.077 0.000 0.893 109 L HN 0.134 nan 8.230 nan 0.000 0.432 110 V N 0.156 120.171 119.914 0.167 0.000 2.287 110 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 110 V C 2.795 179.021 176.094 0.220 0.000 1.053 110 V CA 1.771 64.202 62.300 0.218 0.000 1.027 110 V CB -1.404 30.435 31.823 0.027 0.000 0.646 110 V HN 0.636 nan 8.190 nan 0.000 0.447 111 A N -0.476 122.398 122.820 0.091 0.000 2.015 111 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 111 A C 2.148 179.752 177.584 0.032 0.000 1.163 111 A CA 1.488 53.558 52.037 0.055 0.000 0.646 111 A CB -0.570 18.438 19.000 0.013 0.000 0.806 111 A HN 0.538 nan 8.150 nan 0.000 0.448 112 I N -1.527 119.030 120.570 -0.022 0.000 2.335 112 I HA -0.271 3.898 4.170 -0.000 0.000 0.251 112 I C 1.926 177.948 176.117 -0.159 0.000 1.129 112 I CA 1.284 62.502 61.300 -0.137 0.000 1.402 112 I CB -0.405 37.443 38.000 -0.253 0.000 1.069 112 I HN 0.325 nan 8.210 nan 0.000 0.424 113 F N 0.540 120.478 119.950 -0.019 0.000 2.333 113 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 113 F C 2.599 178.393 175.800 -0.009 0.000 1.083 113 F CA 1.054 59.046 58.000 -0.014 0.000 1.395 113 F CB -0.564 38.426 39.000 -0.017 0.000 1.056 113 F HN -0.048 nan 8.300 nan 0.000 0.529 114 S N -1.270 114.510 115.700 0.135 0.000 2.522 114 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 114 S C 0.701 175.323 174.600 0.038 0.000 0.986 114 S CA 0.425 58.671 58.200 0.077 0.000 0.929 114 S CB -0.202 63.032 63.200 0.057 0.000 0.769 114 S HN 0.150 nan 8.310 nan 0.000 0.529 115 E N 2.063 122.272 120.200 0.015 0.000 1.856 115 E HA 0.147 4.497 4.350 -0.000 0.000 0.263 115 E C 0.418 177.020 176.600 0.002 0.000 1.137 115 E CA -0.037 56.362 56.400 -0.001 0.000 1.007 115 E CB 0.255 29.944 29.700 -0.018 0.000 1.117 115 E HN 0.514 nan 8.360 nan 0.000 0.438 116 Q N 0.679 120.489 119.800 0.017 0.000 2.364 116 Q HA -0.098 4.242 4.340 -0.000 0.000 0.207 116 Q C 0.588 176.596 176.000 0.013 0.000 0.970 116 Q CA 0.901 56.719 55.803 0.025 0.000 0.888 116 Q CB 0.301 29.059 28.738 0.033 0.000 0.951 116 Q HN 0.406 nan 8.270 nan 0.000 0.469 117 E N 0.666 120.865 120.200 -0.001 0.000 2.496 117 E HA 0.051 4.401 4.350 -0.000 0.000 0.200 117 E C -0.474 176.114 176.600 -0.020 0.000 1.016 117 E CA -0.240 56.153 56.400 -0.012 0.000 0.962 117 E CB 0.704 30.397 29.700 -0.012 0.000 1.071 117 E HN 0.136 nan 8.360 nan 0.000 0.457 118 S N -0.372 115.314 115.700 -0.024 0.000 2.578 118 S HA 0.136 4.606 4.470 -0.000 0.000 0.283 118 S C 0.895 175.438 174.600 -0.095 0.000 1.195 118 S CA -0.700 57.474 58.200 -0.044 0.000 1.050 118 S CB 2.295 65.472 63.200 -0.039 0.000 1.012 118 S HN 0.007 nan 8.310 nan 0.000 0.511 119 Q N 2.465 122.131 119.800 -0.224 0.000 2.170 119 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 119 Q C 2.081 177.957 176.000 -0.207 0.000 0.976 119 Q CA 1.965 57.535 55.803 -0.387 0.000 0.858 119 Q CB -0.848 27.119 28.738 -1.284 0.000 0.907 119 Q HN 0.976 nan 8.270 nan 0.000 0.433 120 A N 0.353 123.059 122.820 -0.190 0.000 1.883 120 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 120 A C 2.301 179.769 177.584 -0.193 0.000 1.186 120 A CA 1.979 53.919 52.037 -0.161 0.000 0.624 120 A CB -1.273 17.650 19.000 -0.129 0.000 0.822 120 A HN 0.538 nan 8.150 nan 0.000 0.444 121 A N -1.517 121.195 122.820 -0.179 0.000 1.898 121 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 121 A C 2.151 179.690 177.584 -0.075 0.000 1.181 121 A CA 1.696 53.607 52.037 -0.209 0.000 0.620 121 A CB -0.826 18.108 19.000 -0.110 0.000 0.819 121 A HN 0.827 nan 8.150 nan 0.000 0.442 122 Y N 0.592 120.817 120.300 -0.125 0.000 2.145 122 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 122 Y C 1.873 177.733 175.900 -0.066 0.000 1.145 122 Y CA 1.877 59.925 58.100 -0.086 0.000 1.148 122 Y CB -0.432 37.960 38.460 -0.113 0.000 0.981 122 Y HN 0.193 nan 8.280 nan 0.000 0.507 123 L N -0.435 120.597 121.223 -0.319 0.000 2.083 123 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 123 L C 2.524 179.324 176.870 -0.116 0.000 1.083 123 L CA 1.168 55.826 54.840 -0.304 0.000 0.752 123 L CB -0.602 41.396 42.059 -0.101 0.000 0.899 123 L HN 0.314 nan 8.230 nan 0.000 0.433 124 L N -0.649 120.503 121.223 -0.118 0.000 2.017 124 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 124 L C 2.816 179.718 176.870 0.053 0.000 1.073 124 L CA 1.386 56.206 54.840 -0.034 0.000 0.745 124 L CB -0.400 41.547 42.059 -0.187 0.000 0.894 124 L HN 0.173 nan 8.230 nan 0.000 0.432 125 R N -0.325 120.182 120.500 0.010 0.000 2.115 125 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 125 R C 2.270 178.510 176.300 -0.100 0.000 1.111 125 R CA 0.910 57.023 56.100 0.022 0.000 0.976 125 R CB -0.172 30.161 30.300 0.055 0.000 0.870 125 R HN 0.267 nan 8.270 nan 0.000 0.445 126 K N 0.118 120.351 120.400 -0.278 0.000 2.148 126 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 126 K C 1.068 177.472 176.600 -0.326 0.000 1.050 126 K CA 1.091 57.150 56.287 -0.380 0.000 0.942 126 K CB 0.128 32.235 32.500 -0.654 0.000 0.724 126 K HN 0.324 nan 8.250 nan 0.000 0.446 127 H N 0.770 119.757 119.070 -0.138 0.000 2.536 127 H HA 0.066 4.622 4.556 -0.000 0.000 0.276 127 H C -0.352 174.948 175.328 -0.048 0.000 1.019 127 H CA 0.541 56.540 56.048 -0.083 0.000 1.159 127 H CB 0.300 30.016 29.762 -0.076 0.000 1.373 127 H HN 0.325 nan 8.280 nan 0.000 0.584 128 E N -0.407 119.805 120.200 0.020 0.000 2.868 128 E HA -0.139 4.211 4.350 -0.000 0.000 0.278 128 E C -0.687 175.939 176.600 0.042 0.000 1.009 128 E CA 0.144 56.555 56.400 0.019 0.000 0.856 128 E CB -1.470 28.231 29.700 0.002 0.000 1.428 128 E HN 0.057 nan 8.360 nan 0.000 0.423 129 V N 1.570 121.538 119.914 0.089 0.000 2.398 129 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 129 V C 0.589 176.753 176.094 0.117 0.000 1.026 129 V CA 0.081 62.445 62.300 0.107 0.000 0.868 129 V CB 1.699 33.632 31.823 0.183 0.000 0.982 129 V HN 0.327 nan 8.190 nan 0.000 0.443 130 S N 4.843 120.485 115.700 -0.096 0.000 2.681 130 S HA 0.516 4.986 4.470 -0.000 0.000 0.299 130 S C 0.917 174.992 174.600 -0.875 0.000 1.113 130 S CA -0.737 57.254 58.200 -0.349 0.000 1.013 130 S CB 1.931 65.010 63.200 -0.202 0.000 1.076 130 S HN 0.640 nan 8.310 nan 0.000 0.534 131 R N -0.613 119.123 120.500 -1.273 0.000 2.091 131 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 131 R C 2.056 178.073 176.300 -0.471 0.000 1.136 131 R CA 1.577 57.003 56.100 -1.123 0.000 0.959 131 R CB -0.716 29.220 30.300 -0.607 0.000 0.856 131 R HN 0.701 nan 8.270 nan 0.000 0.437 132 L N 1.637 122.674 121.223 -0.310 0.000 2.043 132 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 132 L C 1.404 178.210 176.870 -0.107 0.000 1.075 132 L CA 2.001 56.747 54.840 -0.157 0.000 0.752 132 L CB -0.612 41.383 42.059 -0.107 0.000 0.891 132 L HN 0.177 nan 8.230 nan 0.000 0.432 133 D N -0.837 119.487 120.400 -0.126 0.000 2.123 133 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 133 D C 2.281 178.580 176.300 -0.001 0.000 0.992 133 D CA 1.787 55.759 54.000 -0.047 0.000 0.833 133 D CB -0.280 40.488 40.800 -0.053 0.000 0.954 133 D HN 0.328 nan 8.370 nan 0.000 0.455 134 V N 1.330 121.211 119.914 -0.055 0.000 2.358 134 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 134 V C 2.769 178.893 176.094 0.051 0.000 1.047 134 V CA 1.574 63.891 62.300 0.029 0.000 1.035 134 V CB -0.712 31.138 31.823 0.045 0.000 0.658 134 V HN 0.171 nan 8.190 nan 0.000 0.452 135 V N -1.297 118.600 119.914 -0.030 0.000 2.626 135 V HA -0.131 3.989 4.120 -0.000 0.000 0.252 135 V C 2.127 178.203 176.094 -0.030 0.000 1.067 135 V CA 2.099 64.373 62.300 -0.045 0.000 1.081 135 V CB -0.953 30.818 31.823 -0.087 0.000 0.686 135 V HN 0.472 nan 8.190 nan 0.000 0.468 136 N N 0.207 118.923 118.700 0.027 0.000 2.188 136 N HA -0.080 4.660 4.740 -0.000 0.000 0.184 136 N C 1.590 177.152 175.510 0.087 0.000 1.018 136 N CA 1.876 54.980 53.050 0.090 0.000 0.858 136 N CB -0.419 38.143 38.487 0.124 0.000 0.989 136 N HN 0.662 nan 8.380 nan 0.000 0.426 137 F N 1.696 121.637 119.950 -0.015 0.000 2.146 137 F HA 0.047 4.574 4.527 -0.000 0.000 0.298 137 F C 2.123 177.902 175.800 -0.036 0.000 1.096 137 F CA 0.855 58.850 58.000 -0.008 0.000 1.275 137 F CB -0.249 38.749 39.000 -0.004 0.000 1.008 137 F HN -0.079 nan 8.300 nan 0.000 0.480 138 I N -0.580 119.965 120.570 -0.042 0.000 2.226 138 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 138 I C 2.296 178.261 176.117 -0.253 0.000 1.100 138 I CA 1.570 62.791 61.300 -0.132 0.000 1.374 138 I CB -0.609 37.379 38.000 -0.021 0.000 1.057 138 I HN 0.087 nan 8.210 nan 0.000 0.413 139 S N -0.838 114.668 115.700 -0.323 0.000 2.395 139 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 139 S C 1.494 175.681 174.600 -0.689 0.000 1.027 139 S CA 0.867 58.724 58.200 -0.572 0.000 0.965 139 S CB -0.096 62.586 63.200 -0.863 0.000 0.812 139 S HN 0.479 nan 8.310 nan 0.000 0.482 140 H N -1.022 117.972 119.070 -0.127 0.000 3.360 140 H HA 0.336 4.892 4.556 -0.000 0.000 0.262 140 H C 1.573 176.797 175.328 -0.173 0.000 1.149 140 H CA 0.513 56.490 56.048 -0.118 0.000 1.181 140 H CB 0.331 30.057 29.762 -0.060 0.000 1.564 140 H HN 0.475 nan 8.280 nan 0.000 0.565 141 G N 2.095 110.731 108.800 -0.273 0.000 2.162 141 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 141 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 141 G C 0.762 175.654 174.900 -0.012 0.000 0.976 141 G CA 0.959 45.803 45.100 -0.426 0.000 0.655 141 G HN 0.665 nan 8.290 nan 0.000 0.533 142 T N 0.000 114.620 114.554 0.110 0.000 3.816 142 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 142 T CA 0.000 62.206 62.100 0.176 0.000 1.349 142 T CB 0.000 68.931 68.868 0.105 0.000 0.612 142 T HN 0.000 nan 8.240 nan 0.000 0.658