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 3gfi_1_C DATA FIRST_RESID 7 DATA SEQUENCE NENRIQIMST IAKIYRAMSR ELNRRLGELN LSYLDFLVLR ATSDGPKTMA DATA SEQUENCE YLANRYFVTQ SAITASVDKL EEMGLVVRVR DREDRRKILI EITEKGLETF DATA SEQUENCE NKGIEIYKKL ANEVTGDLSE DEVILVLDKI SKILKRIEEI SQ 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.511 175.510 0.001 0.000 1.280 7 N CA 0.000 53.050 53.050 0.000 0.000 0.885 7 N CB 0.000 38.487 38.487 0.001 0.000 1.341 8 E N -0.015 120.186 120.200 0.002 0.000 2.107 8 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 8 E C 0.418 177.020 176.600 0.003 0.000 0.982 8 E CA 0.894 57.295 56.400 0.002 0.000 0.809 8 E CB -0.213 29.488 29.700 0.003 0.000 0.756 8 E HN 0.430 nan 8.360 nan 0.000 0.459 9 N N 1.325 120.027 118.700 0.003 0.000 2.149 9 N HA -0.116 4.624 4.740 -0.001 0.000 0.188 9 N C 1.779 177.291 175.510 0.004 0.000 1.019 9 N CA 1.095 54.147 53.050 0.004 0.000 0.857 9 N CB -0.232 38.258 38.487 0.004 0.000 0.997 9 N HN 0.270 nan 8.380 nan 0.000 0.426 10 R N 0.258 120.759 120.500 0.002 0.000 2.092 10 R HA 0.100 4.440 4.340 -0.001 0.000 0.231 10 R C 2.165 178.466 176.300 0.001 0.000 1.119 10 R CA 0.740 56.840 56.100 0.001 0.000 0.970 10 R CB -0.166 30.134 30.300 -0.001 0.000 0.864 10 R HN 0.244 nan 8.270 nan 0.000 0.440 11 I N 0.311 120.881 120.570 0.001 0.000 2.439 11 I HA -0.213 3.957 4.170 -0.001 0.000 0.251 11 I C 2.360 178.479 176.117 0.005 0.000 1.139 11 I CA 0.889 62.190 61.300 0.001 0.000 1.438 11 I CB -0.081 37.920 38.000 0.002 0.000 1.085 11 I HN 0.114 nan 8.210 nan 0.000 0.427 12 Q N 1.195 120.999 119.800 0.006 0.000 2.124 12 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 12 Q C 2.073 178.080 176.000 0.010 0.000 0.977 12 Q CA 1.648 57.456 55.803 0.008 0.000 0.850 12 Q CB -0.172 28.571 28.738 0.008 0.000 0.901 12 Q HN 0.486 nan 8.270 nan 0.000 0.429 13 I N -0.560 120.015 120.570 0.009 0.000 2.179 13 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 13 I C 1.746 177.870 176.117 0.012 0.000 1.088 13 I CA 0.964 62.271 61.300 0.011 0.000 1.357 13 I CB -0.247 37.757 38.000 0.008 0.000 1.051 13 I HN 0.317 nan 8.210 nan 0.000 0.409 14 M N -0.494 119.110 119.600 0.007 0.000 2.229 14 M HA -0.132 4.348 4.480 -0.001 0.000 0.264 14 M C 2.495 178.803 176.300 0.013 0.000 1.063 14 M CA 1.349 56.651 55.300 0.004 0.000 1.114 14 M CB -1.521 31.076 32.600 -0.005 0.000 1.387 14 M HN 0.158 nan 8.290 nan 0.000 0.420 15 S N -0.094 115.615 115.700 0.015 0.000 2.387 15 S HA -0.091 4.379 4.470 -0.001 0.000 0.226 15 S C 1.932 176.550 174.600 0.030 0.000 1.026 15 S CA 1.704 59.917 58.200 0.022 0.000 0.972 15 S CB -0.089 63.122 63.200 0.017 0.000 0.814 15 S HN 0.489 nan 8.310 nan 0.000 0.477 16 T N 2.260 116.830 114.554 0.027 0.000 2.821 16 T HA 0.102 4.452 4.350 -0.001 0.000 0.267 16 T C 1.693 176.420 174.700 0.046 0.000 1.046 16 T CA 1.229 63.348 62.100 0.031 0.000 1.139 16 T CB -0.288 68.595 68.868 0.025 0.000 0.871 16 T HN 0.365 nan 8.240 nan 0.000 0.454 17 I N 1.285 121.882 120.570 0.045 0.000 2.226 17 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 17 I C 2.873 179.048 176.117 0.097 0.000 1.100 17 I CA 1.063 62.401 61.300 0.063 0.000 1.374 17 I CB -0.417 37.606 38.000 0.039 0.000 1.057 17 I HN 0.202 nan 8.210 nan 0.000 0.413 18 A N 0.752 123.620 122.820 0.080 0.000 1.902 18 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 18 A C 2.305 179.970 177.584 0.134 0.000 1.181 18 A CA 1.663 53.769 52.037 0.114 0.000 0.623 18 A CB -0.430 18.615 19.000 0.075 0.000 0.818 18 A HN 0.311 nan 8.150 nan 0.000 0.443 19 K N -0.500 119.950 120.400 0.084 0.000 2.057 19 K HA -0.033 4.287 4.320 -0.001 0.000 0.207 19 K C 1.810 178.444 176.600 0.056 0.000 1.049 19 K CA 1.475 57.798 56.287 0.060 0.000 0.931 19 K CB -0.347 32.175 32.500 0.037 0.000 0.714 19 K HN 0.534 nan 8.250 nan 0.000 0.440 20 I N -0.026 120.587 120.570 0.072 0.000 2.179 20 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 20 I C 2.333 178.497 176.117 0.078 0.000 1.088 20 I CA 1.231 62.569 61.300 0.062 0.000 1.357 20 I CB -0.303 37.744 38.000 0.077 0.000 1.051 20 I HN 0.148 nan 8.210 nan 0.000 0.409 21 Y N 1.981 122.296 120.300 0.026 0.000 2.128 21 Y HA -0.260 4.290 4.550 -0.001 0.000 0.284 21 Y C 2.726 178.641 175.900 0.026 0.000 1.154 21 Y CA 1.622 59.748 58.100 0.043 0.000 1.149 21 Y CB -0.311 38.196 38.460 0.078 0.000 0.976 21 Y HN -0.017 nan 8.280 nan 0.000 0.505 22 R N -0.373 120.108 120.500 -0.032 0.000 2.081 22 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 22 R C 2.491 178.695 176.300 -0.161 0.000 1.131 22 R CA 1.195 57.228 56.100 -0.111 0.000 0.960 22 R CB -0.657 29.651 30.300 0.013 0.000 0.856 22 R HN 0.435 nan 8.270 nan 0.000 0.436 23 A N 0.790 123.544 122.820 -0.110 0.000 1.898 23 A HA -0.118 4.202 4.320 -0.001 0.000 0.216 23 A C 2.130 179.602 177.584 -0.187 0.000 1.181 23 A CA 1.057 53.024 52.037 -0.117 0.000 0.620 23 A CB -0.230 18.728 19.000 -0.070 0.000 0.819 23 A HN 0.100 nan 8.150 nan 0.000 0.442 24 M N -0.056 119.410 119.600 -0.224 0.000 2.132 24 M HA -0.071 4.409 4.480 -0.001 0.000 0.263 24 M C 2.359 178.354 176.300 -0.509 0.000 1.065 24 M CA 1.606 56.717 55.300 -0.315 0.000 1.122 24 M CB -1.422 31.029 32.600 -0.249 0.000 1.365 24 M HN 0.421 nan 8.290 nan 0.000 0.411 25 S N -0.003 115.336 115.700 -0.602 0.000 2.359 25 S HA -0.179 4.291 4.470 -0.001 0.000 0.224 25 S C 1.902 176.241 174.600 -0.436 0.000 1.035 25 S CA 1.574 59.354 58.200 -0.701 0.000 1.018 25 S CB -0.365 62.512 63.200 -0.538 0.000 0.876 25 S HN 0.434 nan 8.310 nan 0.000 0.448 26 R N 1.314 121.640 120.500 -0.289 0.000 2.083 26 R HA -0.154 4.185 4.340 -0.001 0.000 0.237 26 R C 2.206 178.384 176.300 -0.203 0.000 1.137 26 R CA 1.854 57.841 56.100 -0.189 0.000 0.951 26 R CB -0.327 29.893 30.300 -0.134 0.000 0.851 26 R HN 0.244 nan 8.270 nan 0.000 0.434 27 E N 0.550 120.611 120.200 -0.233 0.000 2.106 27 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 27 E C 1.985 178.422 176.600 -0.271 0.000 0.984 27 E CA 1.215 57.485 56.400 -0.216 0.000 0.806 27 E CB -0.196 29.385 29.700 -0.199 0.000 0.750 27 E HN 0.454 nan 8.360 nan 0.000 0.458 28 L N 0.489 121.468 121.223 -0.408 0.000 2.093 28 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 28 L C 2.235 178.918 176.870 -0.312 0.000 1.085 28 L CA 0.960 55.513 54.840 -0.478 0.000 0.755 28 L CB -0.451 41.104 42.059 -0.839 0.000 0.904 28 L HN 0.204 nan 8.230 nan 0.000 0.435 29 N N 0.176 118.730 118.700 -0.244 0.000 2.120 29 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 29 N C 1.950 177.404 175.510 -0.093 0.000 1.024 29 N CA 1.228 54.218 53.050 -0.101 0.000 0.852 29 N CB -0.070 38.383 38.487 -0.056 0.000 1.003 29 N HN 0.324 nan 8.380 nan 0.000 0.424 30 R N 0.684 121.114 120.500 -0.116 0.000 2.070 30 R HA 0.026 4.366 4.340 -0.001 0.000 0.233 30 R C 2.310 178.554 176.300 -0.093 0.000 1.137 30 R CA 1.115 57.160 56.100 -0.091 0.000 0.945 30 R CB -0.108 30.135 30.300 -0.094 0.000 0.845 30 R HN 0.234 nan 8.270 nan 0.000 0.430 31 R N 0.459 120.883 120.500 -0.128 0.000 2.090 31 R HA -0.025 4.314 4.340 -0.001 0.000 0.228 31 R C 2.268 178.499 176.300 -0.115 0.000 1.110 31 R CA 0.941 56.967 56.100 -0.123 0.000 0.973 31 R CB -0.294 29.914 30.300 -0.154 0.000 0.869 31 R HN 0.197 nan 8.270 nan 0.000 0.440 32 L N 0.193 121.335 121.223 -0.135 0.000 2.456 32 L HA -0.041 4.298 4.340 -0.001 0.000 0.224 32 L C 2.297 179.142 176.870 -0.041 0.000 1.148 32 L CA 0.725 55.504 54.840 -0.103 0.000 0.825 32 L CB -0.456 41.539 42.059 -0.106 0.000 0.937 32 L HN 0.353 nan 8.230 nan 0.000 0.450 33 G N -0.572 108.203 108.800 -0.040 0.000 2.498 33 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 33 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 33 G C 1.427 176.318 174.900 -0.015 0.000 1.119 33 G CA 0.429 45.517 45.100 -0.019 0.000 0.766 33 G HN 0.471 nan 8.290 nan 0.000 0.552 34 E N 0.007 120.191 120.200 -0.026 0.000 2.153 34 E HA -0.045 4.305 4.350 -0.001 0.000 0.194 34 E C 1.749 178.345 176.600 -0.005 0.000 0.988 34 E CA 0.506 56.894 56.400 -0.020 0.000 0.811 34 E CB -0.127 29.555 29.700 -0.031 0.000 0.746 34 E HN 0.486 nan 8.360 nan 0.000 0.466 35 L N 0.678 121.902 121.223 0.002 0.000 2.700 35 L HA 0.167 4.507 4.340 -0.001 0.000 0.234 35 L C -0.010 176.881 176.870 0.035 0.000 1.156 35 L CA -0.262 54.593 54.840 0.024 0.000 0.946 35 L CB -0.018 42.064 42.059 0.038 0.000 1.216 35 L HN 0.035 nan 8.230 nan 0.000 0.493 36 N N 0.796 119.511 118.700 0.024 0.000 2.747 36 N HA -0.165 4.575 4.740 -0.001 0.000 0.249 36 N C -0.463 175.074 175.510 0.045 0.000 1.107 36 N CA 0.873 53.940 53.050 0.028 0.000 0.707 36 N CB -1.377 37.127 38.487 0.028 0.000 1.054 36 N HN 0.350 nan 8.380 nan 0.000 0.555 37 L N 0.082 121.337 121.223 0.054 0.000 2.333 37 L HA 0.511 4.851 4.340 -0.001 0.000 0.269 37 L C 1.011 177.927 176.870 0.077 0.000 1.010 37 L CA -0.701 54.191 54.840 0.086 0.000 0.818 37 L CB 1.896 44.039 42.059 0.141 0.000 1.306 37 L HN 0.169 nan 8.230 nan 0.000 0.430 38 S N -0.210 115.548 115.700 0.096 0.000 2.730 38 S HA 0.204 4.674 4.470 -0.001 0.000 0.284 38 S C 0.660 175.366 174.600 0.176 0.000 1.153 38 S CA -0.455 57.803 58.200 0.096 0.000 0.995 38 S CB 1.000 64.242 63.200 0.070 0.000 1.058 38 S HN 0.580 nan 8.310 nan 0.000 0.552 39 Y N 0.800 121.109 120.300 0.014 0.000 2.242 39 Y HA 0.013 4.563 4.550 -0.000 0.000 0.291 39 Y C 1.784 177.738 175.900 0.090 0.000 1.137 39 Y CA 1.352 59.477 58.100 0.042 0.000 1.181 39 Y CB -0.653 37.785 38.460 -0.036 0.000 0.989 39 Y HN 0.645 nan 8.280 nan 0.000 0.527 40 L N 0.546 121.744 121.223 -0.042 0.000 2.056 40 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 40 L C 1.914 178.722 176.870 -0.103 0.000 1.078 40 L CA 2.049 56.773 54.840 -0.193 0.000 0.749 40 L CB -0.972 41.026 42.059 -0.102 0.000 0.901 40 L HN 0.100 nan 8.230 nan 0.000 0.433 41 D N -0.678 119.735 120.400 0.022 0.000 2.104 41 D HA -0.279 4.361 4.640 -0.001 0.000 0.194 41 D C 2.050 178.406 176.300 0.094 0.000 0.994 41 D CA 1.719 55.752 54.000 0.056 0.000 0.830 41 D CB -0.447 40.411 40.800 0.096 0.000 0.959 41 D HN 0.403 nan 8.370 nan 0.000 0.452 42 F N 1.528 121.501 119.950 0.038 0.000 2.126 42 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 42 F C 2.188 178.033 175.800 0.076 0.000 1.096 42 F CA 1.161 59.241 58.000 0.134 0.000 1.255 42 F CB -0.400 38.729 39.000 0.215 0.000 0.997 42 F HN -0.115 nan 8.300 nan 0.000 0.479 43 L N -0.820 120.260 121.223 -0.237 0.000 2.141 43 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 43 L C 2.337 178.976 176.870 -0.386 0.000 1.094 43 L CA 0.730 55.231 54.840 -0.564 0.000 0.763 43 L CB -0.750 40.604 42.059 -1.175 0.000 0.908 43 L HN 0.032 nan 8.230 nan 0.000 0.437 44 V N 0.026 119.805 119.914 -0.225 0.000 2.358 44 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 44 V C 2.365 178.394 176.094 -0.109 0.000 1.047 44 V CA 1.494 63.763 62.300 -0.052 0.000 1.035 44 V CB -0.282 31.529 31.823 -0.021 0.000 0.658 44 V HN 0.339 nan 8.190 nan 0.000 0.452 45 L N -0.037 121.077 121.223 -0.181 0.000 2.046 45 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 45 L C 2.760 179.230 176.870 -0.665 0.000 1.077 45 L CA 1.884 56.549 54.840 -0.292 0.000 0.747 45 L CB -0.667 41.315 42.059 -0.129 0.000 0.896 45 L HN 0.325 nan 8.230 nan 0.000 0.432 46 R N 1.065 121.121 120.500 -0.739 0.000 2.091 46 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 46 R C 2.101 178.172 176.300 -0.381 0.000 1.136 46 R CA 1.900 57.517 56.100 -0.806 0.000 0.959 46 R CB -0.663 29.434 30.300 -0.338 0.000 0.856 46 R HN 0.289 nan 8.270 nan 0.000 0.437 47 A N -0.395 122.352 122.820 -0.122 0.000 1.897 47 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 47 A C 2.172 179.715 177.584 -0.068 0.000 1.181 47 A CA 1.757 53.815 52.037 0.034 0.000 0.620 47 A CB -1.045 18.103 19.000 0.247 0.000 0.821 47 A HN 0.633 nan 8.150 nan 0.000 0.443 48 T N -1.523 112.957 114.554 -0.124 0.000 3.113 48 T HA -0.023 4.327 4.350 -0.001 0.000 0.256 48 T C 1.752 176.344 174.700 -0.182 0.000 1.131 48 T CA 1.231 63.253 62.100 -0.131 0.000 1.074 48 T CB -0.496 68.312 68.868 -0.100 0.000 0.944 48 T HN 0.600 nan 8.240 nan 0.000 0.516 49 S N 2.631 118.153 115.700 -0.296 0.000 2.419 49 S HA -0.147 4.322 4.470 -0.001 0.000 0.233 49 S C 1.585 176.095 174.600 -0.150 0.000 1.016 49 S CA 1.023 59.044 58.200 -0.297 0.000 0.974 49 S CB -0.455 62.408 63.200 -0.562 0.000 0.786 49 S HN 0.772 nan 8.310 nan 0.000 0.492 50 D N 0.269 120.594 120.400 -0.126 0.000 2.402 50 D HA 0.383 5.023 4.640 -0.001 0.000 0.216 50 D C 0.698 176.950 176.300 -0.080 0.000 1.128 50 D CA 0.340 54.294 54.000 -0.077 0.000 0.833 50 D CB 0.216 40.982 40.800 -0.057 0.000 0.971 50 D HN 0.600 nan 8.370 nan 0.000 0.503 51 G N 0.444 109.187 108.800 -0.095 0.000 2.318 51 G HA2 0.165 4.125 3.960 -0.001 0.000 0.302 51 G HA3 0.165 4.125 3.960 -0.001 0.000 0.302 51 G C -3.284 171.548 174.900 -0.115 0.000 1.633 51 G CA -1.120 43.922 45.100 -0.096 0.000 0.965 51 G HN -0.145 nan 8.290 nan 0.000 0.698 52 P HA 0.251 nan 4.420 nan 0.000 0.266 52 P C -0.491 176.722 177.300 -0.145 0.000 1.193 52 P CA 0.258 63.299 63.100 -0.098 0.000 0.770 52 P CB 0.506 32.161 31.700 -0.075 0.000 0.836 53 K N 0.488 120.816 120.400 -0.119 0.000 2.482 53 K HA 0.481 4.801 4.320 -0.001 0.000 0.257 53 K C -0.294 176.280 176.600 -0.044 0.000 0.969 53 K CA -0.593 55.599 56.287 -0.159 0.000 0.842 53 K CB 1.705 34.133 32.500 -0.120 0.000 1.359 53 K HN 0.435 nan 8.250 nan 0.000 0.441 54 T N -1.653 112.897 114.554 -0.007 0.000 2.922 54 T HA 0.243 4.593 4.350 -0.001 0.000 0.285 54 T C 1.612 176.374 174.700 0.104 0.000 1.005 54 T CA -0.697 61.430 62.100 0.045 0.000 1.061 54 T CB 0.548 69.442 68.868 0.043 0.000 1.007 54 T HN 0.312 nan 8.240 nan 0.000 0.502 55 M N 1.815 121.455 119.600 0.067 0.000 2.080 55 M HA -0.058 4.421 4.480 -0.001 0.000 0.260 55 M C 2.793 179.133 176.300 0.066 0.000 1.068 55 M CA 2.236 57.574 55.300 0.063 0.000 1.109 55 M CB -2.291 30.331 32.600 0.035 0.000 1.342 55 M HN 0.933 nan 8.290 nan 0.000 0.405 56 A N -0.451 122.404 122.820 0.059 0.000 1.892 56 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 56 A C 2.207 179.820 177.584 0.048 0.000 1.188 56 A CA 1.905 53.968 52.037 0.043 0.000 0.631 56 A CB -1.350 17.675 19.000 0.042 0.000 0.822 56 A HN 0.551 nan 8.150 nan 0.000 0.447 57 Y N 0.544 120.828 120.300 -0.027 0.000 2.128 57 Y HA -0.224 4.325 4.550 -0.001 0.000 0.284 57 Y C 2.003 177.862 175.900 -0.068 0.000 1.154 57 Y CA 2.080 60.151 58.100 -0.048 0.000 1.149 57 Y CB -0.373 38.057 38.460 -0.051 0.000 0.976 57 Y HN 0.230 nan 8.280 nan 0.000 0.505 58 L N -0.210 121.044 121.223 0.052 0.000 2.012 58 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 58 L C 2.826 179.670 176.870 -0.043 0.000 1.073 58 L CA 1.280 56.124 54.840 0.008 0.000 0.748 58 L CB -1.087 41.069 42.059 0.162 0.000 0.891 58 L HN 0.369 nan 8.230 nan 0.000 0.431 59 A N 0.194 123.003 122.820 -0.018 0.000 1.933 59 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 59 A C 2.042 179.591 177.584 -0.058 0.000 1.175 59 A CA 2.259 54.285 52.037 -0.019 0.000 0.628 59 A CB -0.736 18.250 19.000 -0.024 0.000 0.814 59 A HN 0.514 nan 8.150 nan 0.000 0.444 60 N N -0.332 118.296 118.700 -0.121 0.000 2.109 60 N HA -0.168 4.572 4.740 -0.001 0.000 0.188 60 N C 1.922 177.322 175.510 -0.184 0.000 1.034 60 N CA 1.686 54.669 53.050 -0.113 0.000 0.846 60 N CB -0.342 38.061 38.487 -0.140 0.000 1.010 60 N HN 0.475 nan 8.380 nan 0.000 0.425 61 R N -1.225 119.001 120.500 -0.457 0.000 2.091 61 R HA -0.156 4.183 4.340 -0.001 0.000 0.238 61 R C 0.840 176.845 176.300 -0.492 0.000 1.136 61 R CA 1.577 57.301 56.100 -0.627 0.000 0.959 61 R CB -0.296 29.346 30.300 -1.096 0.000 0.856 61 R HN 0.375 nan 8.270 nan 0.000 0.437 62 Y N -0.994 119.268 120.300 -0.064 0.000 2.468 62 Y HA 0.177 4.727 4.550 -0.001 0.000 0.268 62 Y C -0.413 175.561 175.900 0.124 0.000 1.177 62 Y CA -0.775 57.330 58.100 0.009 0.000 1.265 62 Y CB -0.113 38.330 38.460 -0.029 0.000 1.103 62 Y HN 0.027 nan 8.280 nan 0.000 0.522 63 F N 0.413 120.367 119.950 0.006 0.000 2.667 63 F HA -0.181 4.345 4.527 -0.001 0.000 0.250 63 F C -0.598 175.228 175.800 0.042 0.000 1.029 63 F CA -0.024 57.979 58.000 0.005 0.000 0.944 63 F CB -0.944 38.054 39.000 -0.003 0.000 0.994 63 F HN -0.119 nan 8.300 nan 0.000 0.842 64 V N 2.157 121.991 119.914 -0.133 0.000 3.159 64 V HA 0.642 4.762 4.120 -0.001 0.000 0.308 64 V C 0.260 176.259 176.094 -0.158 0.000 1.190 64 V CA 0.066 62.278 62.300 -0.148 0.000 1.037 64 V CB 2.246 34.063 31.823 -0.010 0.000 1.060 64 V HN 0.482 nan 8.190 nan 0.000 0.437 65 T N 1.418 115.892 114.554 -0.133 0.000 2.903 65 T HA 0.076 4.426 4.350 -0.001 0.000 0.314 65 T C 0.893 175.560 174.700 -0.055 0.000 1.078 65 T CA 1.195 63.234 62.100 -0.101 0.000 1.114 65 T CB 1.021 69.843 68.868 -0.076 0.000 0.987 65 T HN 0.893 nan 8.240 nan 0.000 0.548 66 Q N 2.215 121.988 119.800 -0.044 0.000 2.291 66 Q HA -0.076 4.264 4.340 -0.001 0.000 0.205 66 Q C 2.189 178.183 176.000 -0.011 0.000 0.970 66 Q CA 1.807 57.599 55.803 -0.020 0.000 0.876 66 Q CB -0.176 28.553 28.738 -0.015 0.000 0.935 66 Q HN 0.854 nan 8.270 nan 0.000 0.455 67 S N -0.586 115.104 115.700 -0.017 0.000 2.371 67 S HA -0.059 4.411 4.470 -0.001 0.000 0.224 67 S C 2.117 176.713 174.600 -0.006 0.000 1.029 67 S CA 0.710 58.904 58.200 -0.010 0.000 0.978 67 S CB -0.546 62.646 63.200 -0.013 0.000 0.833 67 S HN 0.455 nan 8.310 nan 0.000 0.466 68 A N 2.313 125.126 122.820 -0.011 0.000 1.940 68 A HA 0.002 4.322 4.320 -0.001 0.000 0.219 68 A C 2.235 179.821 177.584 0.003 0.000 1.176 68 A CA 1.615 53.649 52.037 -0.005 0.000 0.631 68 A CB -0.801 18.192 19.000 -0.011 0.000 0.814 68 A HN 0.532 nan 8.150 nan 0.000 0.446 69 I N 0.135 120.710 120.570 0.009 0.000 2.226 69 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 69 I C 2.519 178.647 176.117 0.018 0.000 1.100 69 I CA 1.992 63.305 61.300 0.022 0.000 1.374 69 I CB -1.959 36.061 38.000 0.035 0.000 1.057 69 I HN 0.273 nan 8.210 nan 0.000 0.413 70 T N 1.493 116.054 114.554 0.012 0.000 2.652 70 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 70 T C 2.093 176.799 174.700 0.010 0.000 1.039 70 T CA 1.776 63.882 62.100 0.010 0.000 1.153 70 T CB -0.411 68.460 68.868 0.006 0.000 0.863 70 T HN 0.448 nan 8.240 nan 0.000 0.428 71 A N 1.152 123.977 122.820 0.008 0.000 1.883 71 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 71 A C 2.590 180.181 177.584 0.012 0.000 1.186 71 A CA 2.323 54.365 52.037 0.008 0.000 0.624 71 A CB -1.255 17.749 19.000 0.007 0.000 0.822 71 A HN 0.462 nan 8.150 nan 0.000 0.444 72 S N -0.662 115.045 115.700 0.012 0.000 2.359 72 S HA -0.158 4.311 4.470 -0.001 0.000 0.224 72 S C 1.930 176.540 174.600 0.017 0.000 1.035 72 S CA 1.841 60.049 58.200 0.014 0.000 1.018 72 S CB -0.631 62.574 63.200 0.008 0.000 0.876 72 S HN 0.320 nan 8.310 nan 0.000 0.448 73 V N 2.498 122.422 119.914 0.016 0.000 2.287 73 V HA -0.185 3.935 4.120 -0.001 0.000 0.248 73 V C 2.363 178.466 176.094 0.015 0.000 1.053 73 V CA 2.311 64.620 62.300 0.016 0.000 1.027 73 V CB -0.841 30.992 31.823 0.016 0.000 0.646 73 V HN 0.518 nan 8.190 nan 0.000 0.447 74 D N 0.042 120.450 120.400 0.013 0.000 2.104 74 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 74 D C 2.228 178.537 176.300 0.015 0.000 0.994 74 D CA 1.384 55.392 54.000 0.012 0.000 0.830 74 D CB -0.236 40.571 40.800 0.010 0.000 0.959 74 D HN 0.486 nan 8.370 nan 0.000 0.452 75 K N 0.387 120.797 120.400 0.017 0.000 2.026 75 K HA -0.061 4.258 4.320 -0.001 0.000 0.208 75 K C 2.434 179.049 176.600 0.025 0.000 1.048 75 K CA 0.611 56.910 56.287 0.021 0.000 0.929 75 K CB -0.219 32.295 32.500 0.024 0.000 0.713 75 K HN 0.146 nan 8.250 nan 0.000 0.439 76 L N 1.013 122.252 121.223 0.026 0.000 2.083 76 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 76 L C 2.664 179.548 176.870 0.023 0.000 1.083 76 L CA 1.265 56.122 54.840 0.029 0.000 0.752 76 L CB -0.344 41.731 42.059 0.026 0.000 0.899 76 L HN 0.312 nan 8.230 nan 0.000 0.433 77 E N 0.378 120.588 120.200 0.018 0.000 2.072 77 E HA -0.277 4.072 4.350 -0.001 0.000 0.191 77 E C 2.084 178.692 176.600 0.015 0.000 0.985 77 E CA 1.206 57.614 56.400 0.014 0.000 0.801 77 E CB 0.109 29.815 29.700 0.010 0.000 0.750 77 E HN 0.438 nan 8.360 nan 0.000 0.452 78 E N -0.010 120.199 120.200 0.015 0.000 2.110 78 E HA -0.163 4.187 4.350 -0.001 0.000 0.193 78 E C 1.808 178.419 176.600 0.017 0.000 0.988 78 E CA 1.154 57.563 56.400 0.015 0.000 0.804 78 E CB 0.006 29.715 29.700 0.014 0.000 0.745 78 E HN 0.319 nan 8.360 nan 0.000 0.458 79 M N -0.463 119.150 119.600 0.022 0.000 2.659 79 M HA 0.097 4.577 4.480 -0.001 0.000 0.243 79 M C 1.035 177.350 176.300 0.026 0.000 1.111 79 M CA 0.759 56.075 55.300 0.026 0.000 1.070 79 M CB 0.409 33.029 32.600 0.033 0.000 1.525 79 M HN 0.323 nan 8.290 nan 0.000 0.517 80 G N 1.215 110.029 108.800 0.022 0.000 2.249 80 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.273 80 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.273 80 G C 0.480 175.395 174.900 0.025 0.000 1.036 80 G CA 0.042 45.154 45.100 0.021 0.000 0.824 80 G HN 0.522 nan 8.290 nan 0.000 0.504 81 L N -1.392 119.848 121.223 0.028 0.000 2.463 81 L HA 0.364 4.703 4.340 -0.001 0.000 0.219 81 L C 1.302 178.183 176.870 0.020 0.000 1.088 81 L CA 0.951 55.812 54.840 0.034 0.000 0.849 81 L CB 0.035 42.123 42.059 0.049 0.000 1.012 81 L HN 0.495 nan 8.230 nan 0.000 0.468 82 V N -2.440 117.482 119.914 0.013 0.000 3.181 82 V HA 0.819 4.938 4.120 -0.001 0.000 0.308 82 V C -0.735 175.361 176.094 0.003 0.000 1.214 82 V CA -0.890 61.411 62.300 0.002 0.000 1.053 82 V CB 2.097 33.919 31.823 -0.002 0.000 1.069 82 V HN -0.142 nan 8.190 nan 0.000 0.441 83 V N -0.643 119.270 119.914 -0.003 0.000 2.971 83 V HA 0.716 4.836 4.120 -0.001 0.000 0.309 83 V C -0.657 175.434 176.094 -0.005 0.000 1.130 83 V CA -1.042 61.257 62.300 -0.002 0.000 0.964 83 V CB 2.048 33.870 31.823 -0.002 0.000 1.029 83 V HN 1.057 nan 8.190 nan 0.000 0.427 84 R N 2.047 122.545 120.500 -0.003 0.000 2.221 84 R HA 0.754 5.094 4.340 -0.001 0.000 0.327 84 R C -0.515 175.781 176.300 -0.006 0.000 1.033 84 R CA -0.396 55.702 56.100 -0.004 0.000 0.887 84 R CB 1.665 31.964 30.300 -0.001 0.000 1.057 84 R HN 0.983 nan 8.270 nan 0.000 0.455 85 V N 0.012 119.920 119.914 -0.010 0.000 2.876 85 V HA 0.546 4.666 4.120 -0.001 0.000 0.312 85 V C -0.022 176.064 176.094 -0.012 0.000 1.085 85 V CA -1.421 60.873 62.300 -0.011 0.000 0.945 85 V CB 2.055 33.870 31.823 -0.013 0.000 1.017 85 V HN 0.674 nan 8.190 nan 0.000 0.428 86 R N 1.531 122.025 120.500 -0.011 0.000 2.590 86 R HA 0.243 4.582 4.340 -0.001 0.000 0.274 86 R C -0.427 175.864 176.300 -0.015 0.000 1.061 86 R CA -0.168 55.925 56.100 -0.011 0.000 1.081 86 R CB 0.400 30.695 30.300 -0.009 0.000 0.984 86 R HN 0.959 nan 8.270 nan 0.000 0.448 87 D N 1.354 121.745 120.400 -0.016 0.000 2.343 87 D HA 0.019 4.659 4.640 -0.001 0.000 0.255 87 D C 0.778 177.067 176.300 -0.018 0.000 1.187 87 D CA -0.027 53.961 54.000 -0.021 0.000 0.875 87 D CB 0.791 41.578 40.800 -0.023 0.000 1.136 87 D HN 0.329 nan 8.370 nan 0.000 0.469 88 R N 2.613 123.102 120.500 -0.019 0.000 2.211 88 R HA -0.190 4.150 4.340 -0.001 0.000 0.240 88 R C 1.247 177.538 176.300 -0.015 0.000 1.144 88 R CA 1.375 57.465 56.100 -0.016 0.000 0.992 88 R CB 0.037 30.327 30.300 -0.017 0.000 0.869 88 R HN 0.640 nan 8.270 nan 0.000 0.462 89 E N -0.012 120.177 120.200 -0.018 0.000 2.051 89 E HA -0.042 4.308 4.350 -0.001 0.000 0.189 89 E C -0.158 176.434 176.600 -0.013 0.000 0.979 89 E CA 0.743 57.134 56.400 -0.016 0.000 0.803 89 E CB 0.300 29.988 29.700 -0.019 0.000 0.761 89 E HN 0.230 nan 8.360 nan 0.000 0.451 90 D N -0.129 120.263 120.400 -0.013 0.000 2.402 90 D HA 0.155 4.794 4.640 -0.001 0.000 0.252 90 D C -0.218 176.076 176.300 -0.010 0.000 1.294 90 D CA -0.176 53.818 54.000 -0.010 0.000 0.948 90 D CB 1.223 42.017 40.800 -0.010 0.000 1.202 90 D HN -0.067 nan 8.370 nan 0.000 0.561 91 R N 0.972 121.467 120.500 -0.009 0.000 2.377 91 R HA -0.083 4.256 4.340 -0.001 0.000 0.207 91 R C 1.792 178.088 176.300 -0.006 0.000 1.075 91 R CA 0.711 56.806 56.100 -0.008 0.000 1.035 91 R CB 0.193 30.488 30.300 -0.007 0.000 0.857 91 R HN 0.264 nan 8.270 nan 0.000 0.475 92 R N 0.238 120.734 120.500 -0.006 0.000 2.334 92 R HA 0.108 4.447 4.340 -0.001 0.000 0.212 92 R C -0.244 176.054 176.300 -0.004 0.000 0.897 92 R CA 0.277 56.374 56.100 -0.004 0.000 1.056 92 R CB 0.306 30.603 30.300 -0.004 0.000 1.046 92 R HN -0.070 nan 8.270 nan 0.000 0.513 93 K N 1.762 122.158 120.400 -0.006 0.000 2.293 93 K HA 0.430 4.749 4.320 -0.001 0.000 0.267 93 K C -0.501 176.094 176.600 -0.008 0.000 1.010 93 K CA -0.506 55.777 56.287 -0.006 0.000 0.875 93 K CB 2.002 34.497 32.500 -0.008 0.000 1.106 93 K HN -0.009 nan 8.250 nan 0.000 0.450 94 I N 4.862 125.429 120.570 -0.005 0.000 2.371 94 I HA 0.168 4.337 4.170 -0.001 0.000 0.290 94 I C -0.106 176.006 176.117 -0.009 0.000 1.028 94 I CA -0.465 60.831 61.300 -0.006 0.000 1.345 94 I CB 0.491 38.490 38.000 -0.002 0.000 1.407 94 I HN 0.344 nan 8.210 nan 0.000 0.501 95 L N 6.629 127.843 121.223 -0.016 0.000 2.322 95 L HA 0.470 4.809 4.340 -0.001 0.000 0.281 95 L C -0.258 176.600 176.870 -0.021 0.000 1.014 95 L CA -0.976 53.849 54.840 -0.024 0.000 0.815 95 L CB 1.850 43.886 42.059 -0.039 0.000 1.247 95 L HN 0.394 nan 8.230 nan 0.000 0.421 96 I N 2.904 123.463 120.570 -0.017 0.000 2.379 96 I HA 0.155 4.325 4.170 -0.001 0.000 0.290 96 I C 0.321 176.420 176.117 -0.029 0.000 1.063 96 I CA 0.350 61.642 61.300 -0.014 0.000 1.351 96 I CB 0.785 38.786 38.000 0.002 0.000 1.410 96 I HN 0.717 nan 8.210 nan 0.000 0.505 97 E N 6.573 126.757 120.200 -0.027 0.000 2.199 97 E HA 0.459 4.809 4.350 -0.001 0.000 0.269 97 E C -1.049 175.533 176.600 -0.030 0.000 0.899 97 E CA -0.770 55.610 56.400 -0.034 0.000 0.772 97 E CB 2.489 32.172 29.700 -0.029 0.000 1.155 97 E HN 0.570 nan 8.360 nan 0.000 0.408 98 I N 3.204 123.749 120.570 -0.042 0.000 2.532 98 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 98 I C -0.037 176.069 176.117 -0.019 0.000 1.014 98 I CA -0.159 61.119 61.300 -0.036 0.000 1.340 98 I CB 1.209 39.168 38.000 -0.069 0.000 1.422 98 I HN 0.661 nan 8.210 nan 0.000 0.528 99 T N 2.086 116.638 114.554 -0.003 0.000 2.945 99 T HA 0.300 4.649 4.350 -0.001 0.000 0.286 99 T C 0.905 175.617 174.700 0.019 0.000 1.025 99 T CA -0.710 61.395 62.100 0.007 0.000 1.039 99 T CB 1.712 70.587 68.868 0.012 0.000 1.068 99 T HN 0.598 nan 8.240 nan 0.000 0.497 100 E N 0.705 120.918 120.200 0.021 0.000 2.136 100 E HA -0.222 4.128 4.350 -0.001 0.000 0.202 100 E C 1.810 178.437 176.600 0.046 0.000 1.019 100 E CA 1.497 57.916 56.400 0.032 0.000 0.819 100 E CB -0.159 29.557 29.700 0.026 0.000 0.739 100 E HN 0.792 nan 8.360 nan 0.000 0.458 101 K N -0.317 120.108 120.400 0.041 0.000 2.057 101 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 101 K C 2.135 178.777 176.600 0.070 0.000 1.049 101 K CA 1.387 57.704 56.287 0.050 0.000 0.931 101 K CB -0.318 32.205 32.500 0.040 0.000 0.714 101 K HN 0.151 nan 8.250 nan 0.000 0.440 102 G N 1.230 110.068 108.800 0.064 0.000 2.408 102 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 102 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 102 G C 1.357 176.336 174.900 0.132 0.000 1.150 102 G CA 0.459 45.609 45.100 0.083 0.000 0.776 102 G HN 0.266 nan 8.290 nan 0.000 0.542 103 L N 0.387 121.676 121.223 0.110 0.000 2.141 103 L HA 0.132 4.471 4.340 -0.001 0.000 0.209 103 L C 2.516 179.513 176.870 0.212 0.000 1.094 103 L CA 1.626 56.565 54.840 0.165 0.000 0.763 103 L CB -0.281 41.837 42.059 0.098 0.000 0.908 103 L HN 0.314 nan 8.230 nan 0.000 0.437 104 E N -1.708 118.576 120.200 0.141 0.000 2.112 104 E HA -0.118 4.232 4.350 -0.001 0.000 0.190 104 E C 1.887 178.560 176.600 0.123 0.000 0.979 104 E CA 1.321 57.789 56.400 0.112 0.000 0.814 104 E CB 0.008 29.753 29.700 0.075 0.000 0.762 104 E HN 0.440 nan 8.360 nan 0.000 0.460 105 T N 1.014 115.655 114.554 0.145 0.000 2.777 105 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 105 T C 1.458 176.294 174.700 0.227 0.000 1.040 105 T CA 0.836 63.028 62.100 0.153 0.000 1.141 105 T CB -0.303 68.653 68.868 0.147 0.000 0.868 105 T HN 0.161 nan 8.240 nan 0.000 0.444 106 F N 3.010 123.039 119.950 0.132 0.000 2.095 106 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 106 F C 2.154 178.097 175.800 0.238 0.000 1.104 106 F CA 1.065 59.178 58.000 0.189 0.000 1.232 106 F CB -0.654 38.383 39.000 0.061 0.000 0.987 106 F HN 0.046 nan 8.300 nan 0.000 0.475 107 N N 0.917 119.602 118.700 -0.026 0.000 2.104 107 N HA -0.209 4.531 4.740 -0.001 0.000 0.190 107 N C 1.781 177.238 175.510 -0.089 0.000 1.024 107 N CA 1.625 54.597 53.050 -0.132 0.000 0.853 107 N CB -0.203 38.291 38.487 0.012 0.000 1.008 107 N HN 0.448 nan 8.380 nan 0.000 0.424 108 K N -0.321 120.075 120.400 -0.007 0.000 2.148 108 K HA -0.024 4.296 4.320 -0.001 0.000 0.204 108 K C 2.039 178.622 176.600 -0.029 0.000 1.050 108 K CA 1.023 57.306 56.287 -0.006 0.000 0.942 108 K CB -0.227 32.285 32.500 0.021 0.000 0.724 108 K HN 0.170 nan 8.250 nan 0.000 0.446 109 G N 1.731 110.537 108.800 0.010 0.000 2.408 109 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 109 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 109 G C 1.443 176.250 174.900 -0.156 0.000 1.150 109 G CA 0.353 45.401 45.100 -0.086 0.000 0.776 109 G HN 0.058 nan 8.290 nan 0.000 0.542 110 I N 1.148 121.679 120.570 -0.065 0.000 2.286 110 I HA -0.113 4.057 4.170 -0.001 0.000 0.248 110 I C 2.554 178.651 176.117 -0.033 0.000 1.115 110 I CA 1.118 62.387 61.300 -0.052 0.000 1.392 110 I CB -1.069 36.809 38.000 -0.203 0.000 1.065 110 I HN 0.354 nan 8.210 nan 0.000 0.418 111 E N 0.887 121.056 120.200 -0.053 0.000 2.058 111 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 111 E C 2.344 178.927 176.600 -0.028 0.000 0.997 111 E CA 1.222 57.602 56.400 -0.033 0.000 0.801 111 E CB -0.086 29.595 29.700 -0.033 0.000 0.746 111 E HN 0.449 nan 8.360 nan 0.000 0.450 112 I N 0.163 120.697 120.570 -0.059 0.000 2.179 112 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 112 I C 2.402 178.488 176.117 -0.050 0.000 1.088 112 I CA 0.983 62.234 61.300 -0.083 0.000 1.357 112 I CB -0.293 37.618 38.000 -0.147 0.000 1.051 112 I HN 0.141 nan 8.210 nan 0.000 0.409 113 Y N 2.127 122.303 120.300 -0.207 0.000 2.128 113 Y HA -0.251 4.298 4.550 -0.001 0.000 0.284 113 Y C 2.478 178.330 175.900 -0.081 0.000 1.154 113 Y CA 1.491 59.492 58.100 -0.165 0.000 1.149 113 Y CB -0.377 37.997 38.460 -0.142 0.000 0.976 113 Y HN 0.033 nan 8.280 nan 0.000 0.505 114 K N -0.007 120.492 120.400 0.164 0.000 2.057 114 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 114 K C 2.243 178.880 176.600 0.061 0.000 1.049 114 K CA 1.741 58.075 56.287 0.078 0.000 0.931 114 K CB -0.206 32.303 32.500 0.014 0.000 0.714 114 K HN 0.224 nan 8.250 nan 0.000 0.440 115 K N 1.358 121.776 120.400 0.031 0.000 2.097 115 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 115 K C 2.099 178.701 176.600 0.003 0.000 1.049 115 K CA 0.914 57.205 56.287 0.006 0.000 0.933 115 K CB -0.016 32.475 32.500 -0.015 0.000 0.717 115 K HN 0.098 nan 8.250 nan 0.000 0.442 116 L N 0.480 121.701 121.223 -0.002 0.000 2.056 116 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 116 L C 2.483 179.361 176.870 0.014 0.000 1.078 116 L CA 1.342 56.163 54.840 -0.031 0.000 0.749 116 L CB -0.491 41.503 42.059 -0.108 0.000 0.901 116 L HN 0.345 nan 8.230 nan 0.000 0.433 117 A N 0.182 123.055 122.820 0.088 0.000 1.883 117 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 117 A C 1.898 179.517 177.584 0.057 0.000 1.186 117 A CA 2.009 54.113 52.037 0.112 0.000 0.624 117 A CB -0.637 18.470 19.000 0.179 0.000 0.822 117 A HN 0.510 nan 8.150 nan 0.000 0.444 118 N N -0.389 118.336 118.700 0.041 0.000 2.166 118 N HA -0.149 4.591 4.740 -0.001 0.000 0.186 118 N C 1.731 177.248 175.510 0.013 0.000 1.019 118 N CA 1.483 54.546 53.050 0.023 0.000 0.856 118 N CB -0.386 38.109 38.487 0.015 0.000 0.993 118 N HN 0.753 nan 8.380 nan 0.000 0.426 119 E N 0.532 120.736 120.200 0.007 0.000 2.047 119 E HA -0.073 4.277 4.350 -0.001 0.000 0.191 119 E C 1.764 178.363 176.600 -0.002 0.000 0.987 119 E CA 0.675 57.073 56.400 -0.003 0.000 0.799 119 E CB 0.168 29.859 29.700 -0.015 0.000 0.752 119 E HN -0.022 nan 8.360 nan 0.000 0.449 120 V N 0.870 120.784 119.914 0.000 0.000 2.594 120 V HA -0.191 3.929 4.120 -0.001 0.000 0.253 120 V C 2.230 178.331 176.094 0.011 0.000 1.069 120 V CA 2.076 64.376 62.300 0.001 0.000 1.082 120 V CB -0.407 31.416 31.823 -0.000 0.000 0.680 120 V HN 0.507 nan 8.190 nan 0.000 0.469 121 T N -3.031 111.534 114.554 0.018 0.000 3.163 121 T HA 0.174 4.523 4.350 -0.001 0.000 0.252 121 T C 1.727 176.435 174.700 0.013 0.000 1.056 121 T CA 0.535 62.647 62.100 0.019 0.000 0.947 121 T CB 0.437 69.321 68.868 0.027 0.000 1.016 121 T HN 0.378 nan 8.240 nan 0.000 0.554 122 G N 1.835 110.640 108.800 0.008 0.000 2.499 122 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.221 122 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.221 122 G C 1.153 176.056 174.900 0.004 0.000 1.109 122 G CA 0.731 45.834 45.100 0.005 0.000 0.749 122 G HN 0.523 nan 8.290 nan 0.000 0.568 123 D N -0.415 119.988 120.400 0.005 0.000 2.340 123 D HA 0.078 4.718 4.640 -0.001 0.000 0.220 123 D C 0.104 176.407 176.300 0.006 0.000 1.039 123 D CA 0.121 54.123 54.000 0.004 0.000 0.866 123 D CB 0.547 41.349 40.800 0.004 0.000 0.913 123 D HN 0.127 nan 8.370 nan 0.000 0.523 124 L N 1.417 122.645 121.223 0.008 0.000 2.282 124 L HA 0.158 4.498 4.340 -0.001 0.000 0.288 124 L C 0.894 177.769 176.870 0.008 0.000 1.033 124 L CA -0.761 54.085 54.840 0.009 0.000 0.807 124 L CB 1.555 43.621 42.059 0.012 0.000 1.209 124 L HN -0.166 nan 8.230 nan 0.000 0.423 125 S N 1.278 116.983 115.700 0.007 0.000 2.608 125 S HA 0.127 4.596 4.470 -0.001 0.000 0.261 125 S C 1.093 175.698 174.600 0.007 0.000 1.314 125 S CA -0.256 57.947 58.200 0.006 0.000 0.992 125 S CB 0.762 63.966 63.200 0.005 0.000 0.935 125 S HN 0.614 nan 8.310 nan 0.000 0.564 126 E N 0.763 120.967 120.200 0.007 0.000 2.085 126 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 126 E C 1.312 177.917 176.600 0.007 0.000 0.994 126 E CA 1.948 58.352 56.400 0.007 0.000 0.801 126 E CB -0.431 29.272 29.700 0.006 0.000 0.743 126 E HN 0.697 nan 8.360 nan 0.000 0.453 127 D N 0.199 120.603 120.400 0.007 0.000 2.097 127 D HA -0.147 4.493 4.640 -0.001 0.000 0.195 127 D C 1.808 178.112 176.300 0.008 0.000 0.989 127 D CA 1.153 55.157 54.000 0.007 0.000 0.827 127 D CB -0.259 40.545 40.800 0.006 0.000 0.966 127 D HN 0.380 nan 8.370 nan 0.000 0.456 128 E N 0.349 120.554 120.200 0.008 0.000 2.118 128 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 128 E C 2.295 178.902 176.600 0.011 0.000 0.992 128 E CA 0.590 56.995 56.400 0.009 0.000 0.804 128 E CB 0.071 29.776 29.700 0.009 0.000 0.741 128 E HN 0.061 nan 8.360 nan 0.000 0.458 129 V N 1.411 121.332 119.914 0.012 0.000 2.295 129 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 129 V C 2.236 178.338 176.094 0.014 0.000 1.049 129 V CA 1.637 63.946 62.300 0.015 0.000 1.024 129 V CB -0.366 31.466 31.823 0.014 0.000 0.648 129 V HN 0.282 nan 8.190 nan 0.000 0.447 130 I N -0.760 119.817 120.570 0.011 0.000 2.226 130 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 130 I C 2.371 178.494 176.117 0.011 0.000 1.100 130 I CA 1.295 62.602 61.300 0.011 0.000 1.374 130 I CB -0.339 37.666 38.000 0.009 0.000 1.057 130 I HN 0.308 nan 8.210 nan 0.000 0.413 131 L N 0.378 121.607 121.223 0.010 0.000 2.027 131 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 131 L C 2.430 179.307 176.870 0.011 0.000 1.074 131 L CA 1.742 56.588 54.840 0.010 0.000 0.745 131 L CB -0.508 41.556 42.059 0.009 0.000 0.898 131 L HN -0.039 nan 8.230 nan 0.000 0.433 132 V N -0.469 119.453 119.914 0.014 0.000 2.255 132 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 132 V C 2.508 178.613 176.094 0.018 0.000 1.051 132 V CA 1.834 64.143 62.300 0.016 0.000 1.018 132 V CB -0.769 31.066 31.823 0.020 0.000 0.641 132 V HN 0.505 nan 8.190 nan 0.000 0.445 133 L N 0.778 122.012 121.223 0.019 0.000 2.042 133 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 133 L C 2.072 178.952 176.870 0.016 0.000 1.076 133 L CA 2.657 57.508 54.840 0.020 0.000 0.749 133 L CB -0.873 41.198 42.059 0.019 0.000 0.893 133 L HN 0.514 nan 8.230 nan 0.000 0.432 134 D N -1.272 119.135 120.400 0.013 0.000 2.117 134 D HA -0.190 4.450 4.640 -0.001 0.000 0.198 134 D C 1.990 178.296 176.300 0.009 0.000 0.982 134 D CA 1.181 55.187 54.000 0.010 0.000 0.828 134 D CB 0.123 40.928 40.800 0.008 0.000 0.967 134 D HN 0.182 nan 8.370 nan 0.000 0.464 135 K N 0.513 120.919 120.400 0.010 0.000 2.025 135 K HA -0.073 4.247 4.320 -0.001 0.000 0.207 135 K C 2.441 179.046 176.600 0.009 0.000 1.049 135 K CA 1.140 57.432 56.287 0.008 0.000 0.933 135 K CB -0.764 31.742 32.500 0.009 0.000 0.714 135 K HN 0.522 nan 8.250 nan 0.000 0.438 136 I N -1.357 119.221 120.570 0.012 0.000 2.546 136 I HA -0.089 4.081 4.170 -0.001 0.000 0.255 136 I C 1.838 177.962 176.117 0.011 0.000 1.163 136 I CA 1.066 62.374 61.300 0.013 0.000 1.457 136 I CB -0.289 37.724 38.000 0.021 0.000 1.092 136 I HN -0.176 nan 8.210 nan 0.000 0.434 137 S N 1.328 117.035 115.700 0.012 0.000 2.399 137 S HA -0.067 4.403 4.470 -0.001 0.000 0.231 137 S C 1.919 176.522 174.600 0.005 0.000 1.022 137 S CA 1.046 59.252 58.200 0.010 0.000 0.983 137 S CB -0.192 63.014 63.200 0.011 0.000 0.803 137 S HN 0.441 nan 8.310 nan 0.000 0.480 138 K N 1.194 121.596 120.400 0.004 0.000 2.155 138 K HA 0.143 4.462 4.320 -0.001 0.000 0.203 138 K C 1.869 178.467 176.600 -0.003 0.000 1.052 138 K CA 0.674 56.961 56.287 0.000 0.000 0.948 138 K CB -0.471 32.029 32.500 0.001 0.000 0.728 138 K HN 0.405 nan 8.250 nan 0.000 0.448 139 I N 0.822 121.391 120.570 -0.002 0.000 2.202 139 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 139 I C 2.331 178.440 176.117 -0.013 0.000 1.091 139 I CA 0.661 61.957 61.300 -0.007 0.000 1.368 139 I CB -0.207 37.790 38.000 -0.005 0.000 1.058 139 I HN 0.019 nan 8.210 nan 0.000 0.410 140 L N 1.199 122.416 121.223 -0.010 0.000 2.017 140 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 140 L C 2.467 179.327 176.870 -0.016 0.000 1.073 140 L CA 1.920 56.751 54.840 -0.015 0.000 0.745 140 L CB -0.693 41.362 42.059 -0.006 0.000 0.894 140 L HN 0.083 nan 8.230 nan 0.000 0.432 141 K N -0.754 119.640 120.400 -0.010 0.000 2.103 141 K HA -0.268 4.051 4.320 -0.001 0.000 0.207 141 K C 2.378 178.970 176.600 -0.013 0.000 1.048 141 K CA 1.460 57.741 56.287 -0.010 0.000 0.930 141 K CB -0.135 32.362 32.500 -0.005 0.000 0.716 141 K HN 0.167 nan 8.250 nan 0.000 0.444 142 R N 1.301 121.793 120.500 -0.013 0.000 2.081 142 R HA -0.030 4.310 4.340 -0.001 0.000 0.235 142 R C 1.941 178.228 176.300 -0.021 0.000 1.131 142 R CA 1.513 57.604 56.100 -0.015 0.000 0.960 142 R CB -0.521 29.771 30.300 -0.013 0.000 0.856 142 R HN 0.326 nan 8.270 nan 0.000 0.436 143 I N 0.323 120.877 120.570 -0.027 0.000 2.315 143 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 143 I C 1.982 178.077 176.117 -0.037 0.000 1.117 143 I CA 1.580 62.858 61.300 -0.037 0.000 1.404 143 I CB -0.327 37.645 38.000 -0.048 0.000 1.071 143 I HN 0.284 nan 8.210 nan 0.000 0.419 144 E N 0.783 120.964 120.200 -0.032 0.000 2.106 144 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 144 E C 2.067 178.652 176.600 -0.024 0.000 0.984 144 E CA 1.052 57.434 56.400 -0.030 0.000 0.806 144 E CB -0.059 29.627 29.700 -0.025 0.000 0.750 144 E HN 0.538 nan 8.360 nan 0.000 0.458 145 E N 0.738 120.926 120.200 -0.019 0.000 2.051 145 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 145 E C 2.115 178.704 176.600 -0.017 0.000 0.991 145 E CA 0.903 57.294 56.400 -0.016 0.000 0.799 145 E CB -0.150 29.542 29.700 -0.013 0.000 0.748 145 E HN 0.300 nan 8.360 nan 0.000 0.449 146 I N 1.062 121.619 120.570 -0.021 0.000 2.614 146 I HA -0.160 4.010 4.170 -0.001 0.000 0.258 146 I C 1.911 178.013 176.117 -0.025 0.000 1.189 146 I CA 0.535 61.822 61.300 -0.022 0.000 1.462 146 I CB 0.029 38.014 38.000 -0.024 0.000 1.092 146 I HN -0.043 nan 8.210 nan 0.000 0.442 147 S N -0.119 115.563 115.700 -0.030 0.000 2.527 147 S HA 0.017 4.486 4.470 -0.001 0.000 0.222 147 S C 0.976 175.561 174.600 -0.025 0.000 0.985 147 S CA 0.081 58.261 58.200 -0.033 0.000 0.921 147 S CB -0.078 63.096 63.200 -0.044 0.000 0.772 147 S HN 0.333 nan 8.310 nan 0.000 0.529 148 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 148 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 148 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 148 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481