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 3cf8_1_F DATA FIRST_RESID 11 DATA SEQUENCE QFFIEHILQI LPHRYPMLLV DRITELQANQ KIVAYKNITF NEDVFNGHFP DATA SEQUENCE NKPIFPGVLI VEGMAQSGGF LAFTSLWGFD PEIAKTKIVY FMTIDKVKFR DATA SEQUENCE IPVTPGDRLE YHLEVLKHKG MIWQVGGTAQ VDGKVVAEAE LKAMIAE 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.662 176.000 -0.563 0.000 1.003 11 Q CA 0.000 55.570 55.803 -0.389 0.000 1.022 11 Q CB 0.000 28.447 28.738 -0.486 0.000 1.108 12 F N 1.190 120.954 119.950 -0.309 0.000 2.427 12 F HA 0.569 5.142 4.527 0.078 0.000 0.346 12 F C -0.203 175.487 175.800 -0.184 0.000 1.120 12 F CA -0.412 57.523 58.000 -0.107 0.000 1.033 12 F CB 0.754 39.694 39.000 -0.100 0.000 1.126 12 F HN 0.351 nan 8.300 nan 0.000 0.462 13 F N 2.232 122.471 119.950 0.482 0.000 2.403 13 F HA 0.320 4.890 4.527 0.072 0.000 0.326 13 F C 1.474 177.298 175.800 0.039 0.000 1.099 13 F CA -0.636 57.437 58.000 0.121 0.000 1.036 13 F CB 0.329 39.336 39.000 0.013 0.000 1.336 13 F HN 0.351 nan 8.300 nan 0.000 0.497 14 I N 1.172 121.841 120.570 0.166 0.000 2.194 14 I HA -0.287 3.933 4.170 0.082 0.000 0.246 14 I C 2.165 178.320 176.117 0.063 0.000 1.093 14 I CA 1.753 63.096 61.300 0.072 0.000 1.355 14 I CB -0.710 37.318 38.000 0.046 0.000 1.046 14 I HN 0.700 nan 8.210 nan 0.000 0.413 15 E N -0.908 119.287 120.200 -0.009 0.000 2.097 15 E HA -0.313 4.086 4.350 0.082 0.000 0.196 15 E C 2.006 178.634 176.600 0.046 0.000 1.000 15 E CA 2.194 58.556 56.400 -0.063 0.000 0.804 15 E CB -0.886 28.693 29.700 -0.202 0.000 0.740 15 E HN 0.684 nan 8.360 nan 0.000 0.454 16 H N 0.549 119.814 119.070 0.326 0.000 2.363 16 H HA 0.063 4.669 4.556 0.083 0.000 0.301 16 H C 2.175 177.819 175.328 0.526 0.000 1.074 16 H CA 1.125 57.506 56.048 0.555 0.000 1.354 16 H CB -0.069 30.054 29.762 0.601 0.000 1.397 16 H HN 0.059 nan 8.280 nan 0.000 0.516 17 I N 0.741 121.568 120.570 0.428 0.000 2.208 17 I HA -0.278 3.941 4.170 0.082 0.000 0.245 17 I C 1.818 178.044 176.117 0.183 0.000 1.097 17 I CA 1.261 62.730 61.300 0.283 0.000 1.363 17 I CB -0.236 37.798 38.000 0.057 0.000 1.051 17 I HN 0.232 nan 8.210 nan 0.000 0.413 18 L N -0.151 121.148 121.223 0.128 0.000 2.191 18 L HA -0.215 4.175 4.340 0.082 0.000 0.212 18 L C 2.427 179.306 176.870 0.015 0.000 1.103 18 L CA 1.188 56.064 54.840 0.060 0.000 0.769 18 L CB -0.487 41.602 42.059 0.050 0.000 0.908 18 L HN 0.321 nan 8.230 nan 0.000 0.438 19 Q N -0.764 119.067 119.800 0.052 0.000 2.378 19 Q HA -0.064 4.325 4.340 0.082 0.000 0.205 19 Q C 1.717 177.558 176.000 -0.265 0.000 0.954 19 Q CA 0.689 56.458 55.803 -0.057 0.000 0.901 19 Q CB 0.440 29.209 28.738 0.052 0.000 0.981 19 Q HN 0.453 nan 8.270 nan 0.000 0.483 20 I N -0.393 120.014 120.570 -0.273 0.000 3.132 20 I HA 0.046 4.266 4.170 0.082 0.000 0.255 20 I C 0.903 176.603 176.117 -0.694 0.000 1.118 20 I CA 0.467 61.421 61.300 -0.576 0.000 1.463 20 I CB -0.577 37.023 38.000 -0.666 0.000 1.356 20 I HN 0.071 nan 8.210 nan 0.000 0.463 21 L N 3.501 124.525 121.223 -0.332 0.000 2.397 21 L HA 0.116 4.506 4.340 0.082 0.000 0.271 21 L C -1.164 175.635 176.870 -0.117 0.000 1.148 21 L CA -0.993 53.739 54.840 -0.180 0.000 0.825 21 L CB 0.330 42.454 42.059 0.107 0.000 1.117 21 L HN 0.034 nan 8.230 nan 0.000 0.456 22 P HA -0.034 nan 4.420 nan 0.000 0.231 22 P C 0.036 177.245 177.300 -0.151 0.000 1.168 22 P CA 0.516 63.513 63.100 -0.173 0.000 0.779 22 P CB 0.097 31.659 31.700 -0.230 0.000 0.844 23 H N 0.479 119.517 119.070 -0.053 0.000 2.897 23 H HA 0.271 4.877 4.556 0.084 0.000 0.347 23 H C 1.126 176.444 175.328 -0.016 0.000 1.068 23 H CA 0.553 56.581 56.048 -0.034 0.000 1.426 23 H CB 0.345 30.090 29.762 -0.028 0.000 1.410 23 H HN -0.090 nan 8.280 nan 0.000 0.597 24 R N 0.867 121.429 120.500 0.103 0.000 2.987 24 R HA 0.214 4.603 4.340 0.082 0.000 0.248 24 R C -0.901 175.464 176.300 0.108 0.000 1.264 24 R CA -1.322 54.836 56.100 0.096 0.000 1.026 24 R CB 0.564 30.906 30.300 0.070 0.000 1.286 24 R HN 0.642 nan 8.270 nan 0.000 0.483 25 Y N 3.451 123.764 120.300 0.022 0.000 2.620 25 Y HA 0.092 4.683 4.550 0.067 0.000 0.330 25 Y C -1.169 174.736 175.900 0.008 0.000 1.186 25 Y CA -0.663 57.447 58.100 0.016 0.000 1.467 25 Y CB 0.542 39.009 38.460 0.011 0.000 1.262 25 Y HN 0.288 nan 8.280 nan 0.000 0.550 26 P HA 0.190 nan 4.420 nan 0.000 0.241 26 P C -0.458 176.618 177.300 -0.373 0.000 1.783 26 P CA 0.177 62.694 63.100 -0.972 0.000 1.052 26 P CB 0.351 31.395 31.700 -1.093 0.000 1.594 27 M N -0.210 119.292 119.600 -0.162 0.000 2.504 27 M HA 0.212 4.741 4.480 0.082 0.000 0.370 27 M C -0.190 176.116 176.300 0.011 0.000 1.110 27 M CA -0.523 54.745 55.300 -0.053 0.000 0.938 27 M CB 0.576 33.180 32.600 0.008 0.000 1.460 27 M HN 0.005 nan 8.290 nan 0.000 0.535 28 L N 1.983 123.216 121.223 0.017 0.000 2.259 28 L HA 0.388 4.777 4.340 0.082 0.000 0.288 28 L C -0.173 176.703 176.870 0.009 0.000 1.051 28 L CA 0.383 55.234 54.840 0.020 0.000 0.824 28 L CB 0.206 42.306 42.059 0.068 0.000 1.206 28 L HN 0.247 nan 8.230 nan 0.000 0.429 29 L N 6.140 127.349 121.223 -0.024 0.000 3.110 29 L HA 0.396 4.785 4.340 0.082 0.000 0.266 29 L C -0.743 176.176 176.870 0.081 0.000 1.257 29 L CA -0.268 54.606 54.840 0.057 0.000 1.038 29 L CB 0.422 42.547 42.059 0.110 0.000 1.395 29 L HN 0.319 nan 8.230 nan 0.000 0.566 30 V N -1.460 118.460 119.914 0.011 0.000 2.638 30 V HA 0.321 4.490 4.120 0.082 0.000 0.306 30 V C -0.170 175.875 176.094 -0.082 0.000 1.052 30 V CA -0.532 61.769 62.300 0.002 0.000 0.885 30 V CB 2.372 34.148 31.823 -0.078 0.000 0.999 30 V HN 0.065 nan 8.190 nan 0.000 0.424 31 D N 2.318 122.609 120.400 -0.181 0.000 2.379 31 D HA 0.187 4.877 4.640 0.082 0.000 0.218 31 D C 0.754 176.851 176.300 -0.339 0.000 1.006 31 D CA 0.550 54.412 54.000 -0.230 0.000 0.893 31 D CB 0.957 41.619 40.800 -0.230 0.000 1.019 31 D HN 0.441 nan 8.370 nan 0.000 0.503 32 R N 0.238 120.405 120.500 -0.556 0.000 2.594 32 R HA 0.318 4.707 4.340 0.082 0.000 0.265 32 R C -1.684 174.347 176.300 -0.448 0.000 1.070 32 R CA -0.550 55.222 56.100 -0.546 0.000 0.909 32 R CB 1.861 31.748 30.300 -0.689 0.000 1.243 32 R HN -0.210 nan 8.270 nan 0.000 0.455 33 I N 3.696 124.057 120.570 -0.347 0.000 2.312 33 I HA 0.163 4.382 4.170 0.082 0.000 0.290 33 I C 1.495 177.531 176.117 -0.135 0.000 1.008 33 I CA -0.252 60.904 61.300 -0.241 0.000 1.226 33 I CB 1.151 38.961 38.000 -0.317 0.000 1.371 33 I HN 0.856 nan 8.210 nan 0.000 0.468 34 T N 2.028 116.541 114.554 -0.069 0.000 3.031 34 T HA 0.219 4.618 4.350 0.082 0.000 0.254 34 T C 0.555 175.247 174.700 -0.014 0.000 1.060 34 T CA 0.255 62.331 62.100 -0.041 0.000 1.135 34 T CB 0.318 69.193 68.868 0.011 0.000 0.896 34 T HN 0.559 nan 8.240 nan 0.000 0.472 35 E N 0.260 120.465 120.200 0.010 0.000 2.275 35 E HA 0.650 5.050 4.350 0.082 0.000 0.270 35 E C -2.057 174.595 176.600 0.085 0.000 0.882 35 E CA -0.842 55.584 56.400 0.043 0.000 0.758 35 E CB 2.683 32.400 29.700 0.027 0.000 1.195 35 E HN 0.123 nan 8.360 nan 0.000 0.419 36 L N 2.222 123.526 121.223 0.135 0.000 2.438 36 L HA 0.338 4.727 4.340 0.082 0.000 0.270 36 L C -1.589 175.358 176.870 0.129 0.000 0.972 36 L CA -0.062 54.877 54.840 0.164 0.000 0.831 36 L CB 1.719 43.962 42.059 0.306 0.000 1.273 36 L HN 0.499 nan 8.230 nan 0.000 0.405 37 Q N 4.438 124.297 119.800 0.098 0.000 2.397 37 Q HA 0.655 5.045 4.340 0.082 0.000 0.260 37 Q C -0.391 175.653 176.000 0.073 0.000 1.002 37 Q CA -0.731 55.121 55.803 0.082 0.000 0.716 37 Q CB 1.958 30.738 28.738 0.071 0.000 1.258 37 Q HN 0.846 nan 8.270 nan 0.000 0.477 38 A N 2.797 125.658 122.820 0.069 0.000 2.580 38 A HA -0.029 4.340 4.320 0.082 0.000 0.244 38 A C 0.380 178.002 177.584 0.063 0.000 1.045 38 A CA 0.863 52.931 52.037 0.051 0.000 0.761 38 A CB -0.404 18.624 19.000 0.047 0.000 0.962 38 A HN 1.088 nan 8.150 nan 0.000 0.512 39 N N 0.449 119.198 118.700 0.080 0.000 2.828 39 N HA -0.258 4.532 4.740 0.082 0.000 0.248 39 N C 0.800 176.364 175.510 0.089 0.000 1.044 39 N CA 1.761 54.861 53.050 0.085 0.000 0.851 39 N CB -0.779 37.745 38.487 0.063 0.000 1.136 39 N HN 0.864 nan 8.380 nan 0.000 0.572 40 Q N -0.592 119.263 119.800 0.091 0.000 2.474 40 Q HA 0.236 4.625 4.340 0.082 0.000 0.191 40 Q C -0.009 176.044 176.000 0.089 0.000 0.700 40 Q CA 0.324 56.177 55.803 0.082 0.000 0.849 40 Q CB 0.709 29.489 28.738 0.069 0.000 1.232 40 Q HN 0.371 nan 8.270 nan 0.000 0.563 41 K N -0.304 120.146 120.400 0.083 0.000 2.579 41 K HA 0.634 5.003 4.320 0.082 0.000 0.284 41 K C -1.778 174.865 176.600 0.073 0.000 0.990 41 K CA -0.742 55.594 56.287 0.083 0.000 0.880 41 K CB 1.921 34.473 32.500 0.086 0.000 1.488 41 K HN 0.142 nan 8.250 nan 0.000 0.425 42 I N 1.457 122.065 120.570 0.065 0.000 2.656 42 I HA 0.444 4.664 4.170 0.082 0.000 0.292 42 I C -1.799 174.321 176.117 0.005 0.000 1.144 42 I CA -1.015 60.310 61.300 0.043 0.000 1.038 42 I CB 2.322 40.346 38.000 0.040 0.000 1.244 42 I HN 0.505 nan 8.210 nan 0.000 0.420 43 V N 6.961 126.851 119.914 -0.040 0.000 2.487 43 V HA 0.929 5.099 4.120 0.082 0.000 0.298 43 V C -0.030 176.010 176.094 -0.091 0.000 1.028 43 V CA -0.212 61.993 62.300 -0.159 0.000 0.860 43 V CB 1.045 32.734 31.823 -0.224 0.000 0.991 43 V HN 0.866 nan 8.190 nan 0.000 0.427 44 A N 4.490 127.280 122.820 -0.051 0.000 2.564 44 A HA 1.067 5.436 4.320 0.082 0.000 0.288 44 A C -1.520 176.126 177.584 0.103 0.000 1.164 44 A CA -0.626 51.417 52.037 0.011 0.000 0.712 44 A CB 2.224 21.227 19.000 0.005 0.000 1.303 44 A HN 1.439 nan 8.150 nan 0.000 0.418 45 Y N -1.239 119.021 120.300 -0.066 0.000 2.638 45 Y HA 0.796 5.375 4.550 0.049 0.000 0.335 45 Y C -1.019 174.819 175.900 -0.102 0.000 1.155 45 Y CA -0.998 56.982 58.100 -0.201 0.000 1.046 45 Y CB 1.440 39.773 38.460 -0.210 0.000 1.303 45 Y HN 0.718 nan 8.280 nan 0.000 0.460 46 K N 2.435 122.801 120.400 -0.057 0.000 2.397 46 K HA 0.413 4.783 4.320 0.082 0.000 0.253 46 K C -1.461 175.163 176.600 0.040 0.000 0.932 46 K CA -0.799 55.473 56.287 -0.025 0.000 0.795 46 K CB 1.273 33.791 32.500 0.030 0.000 1.159 46 K HN 0.889 nan 8.250 nan 0.000 0.424 47 N N 3.299 122.053 118.700 0.091 0.000 2.518 47 N HA 0.182 4.972 4.740 0.082 0.000 0.266 47 N C -0.433 175.063 175.510 -0.024 0.000 1.196 47 N CA -0.031 53.061 53.050 0.069 0.000 0.947 47 N CB 0.533 39.089 38.487 0.114 0.000 1.098 47 N HN 0.426 nan 8.380 nan 0.000 0.450 48 I N 1.004 121.547 120.570 -0.045 0.000 2.362 48 I HA 0.263 4.482 4.170 0.082 0.000 0.289 48 I C 0.796 176.957 176.117 0.074 0.000 0.994 48 I CA -0.345 60.941 61.300 -0.023 0.000 1.158 48 I CB 0.750 38.687 38.000 -0.105 0.000 1.315 48 I HN 0.284 nan 8.210 nan 0.000 0.451 49 T N 4.176 118.830 114.554 0.167 0.000 2.916 49 T HA 0.380 4.780 4.350 0.082 0.000 0.292 49 T C 0.640 175.455 174.700 0.192 0.000 1.055 49 T CA -0.388 61.804 62.100 0.154 0.000 1.009 49 T CB 1.118 70.073 68.868 0.145 0.000 1.118 49 T HN 0.363 nan 8.240 nan 0.000 0.497 50 F N 2.965 122.897 119.950 -0.030 0.000 2.216 50 F HA 0.136 4.698 4.527 0.058 0.000 0.300 50 F C 1.830 177.727 175.800 0.161 0.000 1.085 50 F CA 1.299 59.252 58.000 -0.078 0.000 1.326 50 F CB -0.051 38.889 39.000 -0.100 0.000 1.027 50 F HN 0.659 nan 8.300 nan 0.000 0.497 51 N N 1.213 120.033 118.700 0.199 0.000 2.581 51 N HA -0.056 4.734 4.740 0.082 0.000 0.230 51 N C -0.887 174.707 175.510 0.140 0.000 1.310 51 N CA 0.069 53.207 53.050 0.147 0.000 0.886 51 N CB -0.308 38.273 38.487 0.157 0.000 1.205 51 N HN 0.472 nan 8.380 nan 0.000 0.488 52 E N -0.319 119.981 120.200 0.166 0.000 2.222 52 E HA 0.031 4.430 4.350 0.082 0.000 0.267 52 E C -0.174 176.439 176.600 0.021 0.000 0.884 52 E CA -0.692 55.791 56.400 0.139 0.000 0.764 52 E CB 1.726 31.522 29.700 0.161 0.000 1.169 52 E HN 0.072 nan 8.360 nan 0.000 0.413 53 D N 1.891 122.291 120.400 0.002 0.000 2.149 53 D HA -0.162 4.527 4.640 0.082 0.000 0.198 53 D C 1.807 178.026 176.300 -0.135 0.000 0.990 53 D CA 1.441 55.418 54.000 -0.038 0.000 0.839 53 D CB 0.200 41.004 40.800 0.007 0.000 0.948 53 D HN 0.362 nan 8.370 nan 0.000 0.460 54 V N -1.372 118.382 119.914 -0.267 0.000 2.453 54 V HA -0.249 3.920 4.120 0.082 0.000 0.252 54 V C 2.240 178.115 176.094 -0.365 0.000 1.068 54 V CA 1.518 63.580 62.300 -0.397 0.000 1.070 54 V CB -1.498 29.950 31.823 -0.626 0.000 0.664 54 V HN 0.100 nan 8.190 nan 0.000 0.461 55 F N 1.097 120.954 119.950 -0.155 0.000 2.451 55 F HA 0.014 4.573 4.527 0.054 0.000 0.299 55 F C 2.456 178.175 175.800 -0.135 0.000 1.101 55 F CA 1.092 58.994 58.000 -0.164 0.000 1.436 55 F CB -0.579 38.239 39.000 -0.303 0.000 1.074 55 F HN 0.183 nan 8.300 nan 0.000 0.553 56 N N 0.312 119.016 118.700 0.007 0.000 2.205 56 N HA -0.114 4.675 4.740 0.082 0.000 0.186 56 N C 2.021 177.555 175.510 0.040 0.000 1.015 56 N CA 1.497 54.562 53.050 0.026 0.000 0.862 56 N CB -0.484 38.006 38.487 0.005 0.000 0.986 56 N HN 0.355 nan 8.380 nan 0.000 0.429 57 G N -2.174 106.625 108.800 -0.002 0.000 3.192 57 G HA2 -0.026 3.983 3.960 0.082 0.000 0.239 57 G HA3 -0.026 3.983 3.960 0.082 0.000 0.239 57 G C 0.083 174.945 174.900 -0.063 0.000 1.084 57 G CA -0.061 45.038 45.100 -0.002 0.000 0.784 57 G HN 0.290 nan 8.290 nan 0.000 0.540 58 H N -0.321 118.600 119.070 -0.248 0.000 2.490 58 H HA 0.417 5.022 4.556 0.081 0.000 0.230 58 H C -1.454 173.663 175.328 -0.352 0.000 1.417 58 H CA -0.452 55.189 56.048 -0.677 0.000 1.449 58 H CB -0.088 29.256 29.762 -0.696 0.000 1.649 58 H HN 0.052 nan 8.280 nan 0.000 0.519 59 F N 1.338 121.339 119.950 0.085 0.000 2.598 59 F HA 0.435 5.013 4.527 0.086 0.000 0.327 59 F C -1.944 173.901 175.800 0.075 0.000 1.057 59 F CA -2.477 55.519 58.000 -0.006 0.000 0.957 59 F CB 1.170 40.109 39.000 -0.102 0.000 1.278 59 F HN 0.249 nan 8.300 nan 0.000 0.484 60 P HA 0.082 nan 4.420 nan 0.000 0.264 60 P C -0.335 177.070 177.300 0.175 0.000 1.193 60 P CA 0.755 63.967 63.100 0.187 0.000 0.763 60 P CB 0.265 32.047 31.700 0.136 0.000 0.810 61 N N -0.343 118.459 118.700 0.170 0.000 2.857 61 N HA -0.242 4.548 4.740 0.082 0.000 0.242 61 N C -0.111 175.476 175.510 0.128 0.000 0.983 61 N CA 1.685 54.811 53.050 0.127 0.000 0.934 61 N CB -1.148 37.387 38.487 0.079 0.000 1.115 61 N HN 0.373 nan 8.380 nan 0.000 0.593 62 K N -0.469 120.044 120.400 0.188 0.000 2.803 62 K HA 0.357 4.726 4.320 0.082 0.000 0.229 62 K C -3.032 173.731 176.600 0.271 0.000 1.084 62 K CA -1.662 54.742 56.287 0.195 0.000 1.063 62 K CB 1.253 33.854 32.500 0.168 0.000 1.254 62 K HN -0.171 nan 8.250 nan 0.000 0.551 63 P HA 0.206 nan 4.420 nan 0.000 0.270 63 P C -0.837 176.630 177.300 0.277 0.000 1.242 63 P CA 0.055 63.288 63.100 0.221 0.000 0.768 63 P CB 0.399 32.056 31.700 -0.071 0.000 0.820 64 I N 4.171 125.039 120.570 0.497 0.000 2.500 64 I HA 0.265 4.484 4.170 0.082 0.000 0.286 64 I C -0.166 176.284 176.117 0.556 0.000 1.063 64 I CA -1.013 60.572 61.300 0.475 0.000 1.062 64 I CB 1.358 39.586 38.000 0.380 0.000 1.223 64 I HN 0.164 nan 8.210 nan 0.000 0.435 65 F N 9.078 129.260 119.950 0.385 0.000 2.541 65 F HA 0.280 4.869 4.527 0.103 0.000 0.378 65 F C -1.903 173.802 175.800 -0.158 0.000 1.068 65 F CA -1.710 56.341 58.000 0.086 0.000 1.199 65 F CB 0.418 39.511 39.000 0.156 0.000 1.091 65 F HN 0.239 nan 8.300 nan 0.000 0.555 66 P HA 0.052 nan 4.420 nan 0.000 0.263 66 P C 0.680 177.639 177.300 -0.568 0.000 1.195 66 P CA 0.487 63.022 63.100 -0.942 0.000 0.762 66 P CB 0.793 31.819 31.700 -1.123 0.000 0.799 67 G N 2.962 111.442 108.800 -0.533 0.000 2.469 67 G HA2 -0.279 3.730 3.960 0.082 0.000 0.219 67 G HA3 -0.279 3.730 3.960 0.082 0.000 0.219 67 G C 1.336 176.094 174.900 -0.237 0.000 1.150 67 G CA 1.191 45.834 45.100 -0.760 0.000 0.763 67 G HN 0.500 nan 8.290 nan 0.000 0.561 68 V N -1.136 118.649 119.914 -0.215 0.000 2.759 68 V HA 0.055 4.225 4.120 0.082 0.000 0.256 68 V C 2.522 178.572 176.094 -0.074 0.000 1.080 68 V CA 1.437 63.693 62.300 -0.074 0.000 1.101 68 V CB -0.390 31.355 31.823 -0.130 0.000 0.698 68 V HN 0.346 nan 8.190 nan 0.000 0.477 69 L N -0.796 120.308 121.223 -0.199 0.000 2.307 69 L HA 0.152 4.541 4.340 0.082 0.000 0.211 69 L C 2.530 179.512 176.870 0.185 0.000 1.099 69 L CA 0.884 55.628 54.840 -0.160 0.000 0.816 69 L CB -0.291 41.397 42.059 -0.617 0.000 0.952 69 L HN 0.254 nan 8.230 nan 0.000 0.455 70 I N -0.444 120.304 120.570 0.296 0.000 2.163 70 I HA -0.275 3.944 4.170 0.082 0.000 0.243 70 I C 2.467 178.800 176.117 0.361 0.000 1.085 70 I CA 1.218 62.811 61.300 0.488 0.000 1.347 70 I CB -0.302 37.998 38.000 0.500 0.000 1.044 70 I HN 0.001 nan 8.210 nan 0.000 0.408 71 V N 0.680 120.771 119.914 0.295 0.000 2.343 71 V HA -0.292 3.878 4.120 0.082 0.000 0.247 71 V C 2.519 178.739 176.094 0.211 0.000 1.051 71 V CA 2.198 64.639 62.300 0.235 0.000 1.036 71 V CB -0.691 31.254 31.823 0.203 0.000 0.654 71 V HN 0.437 nan 8.190 nan 0.000 0.451 72 E N 1.172 121.477 120.200 0.175 0.000 2.058 72 E HA -0.156 4.243 4.350 0.082 0.000 0.194 72 E C 2.224 178.799 176.600 -0.042 0.000 0.997 72 E CA 1.766 58.265 56.400 0.165 0.000 0.801 72 E CB -0.917 28.842 29.700 0.099 0.000 0.746 72 E HN 0.466 nan 8.360 nan 0.000 0.450 73 G N 0.088 108.828 108.800 -0.101 0.000 2.450 73 G HA2 -0.274 3.736 3.960 0.082 0.000 0.220 73 G HA3 -0.274 3.736 3.960 0.082 0.000 0.220 73 G C 1.598 175.864 174.900 -1.057 0.000 1.130 73 G CA 1.162 45.959 45.100 -0.504 0.000 0.760 73 G HN 0.280 nan 8.290 nan 0.000 0.557 74 M N 0.582 119.805 119.600 -0.629 0.000 2.200 74 M HA 0.115 4.644 4.480 0.082 0.000 0.265 74 M C 3.036 179.206 176.300 -0.217 0.000 1.066 74 M CA 1.180 56.255 55.300 -0.376 0.000 1.127 74 M CB -0.109 32.481 32.600 -0.016 0.000 1.379 74 M HN 0.284 nan 8.290 nan 0.000 0.420 75 A N 0.207 122.941 122.820 -0.145 0.000 1.902 75 A HA -0.204 4.165 4.320 0.082 0.000 0.217 75 A C 2.011 179.442 177.584 -0.254 0.000 1.181 75 A CA 1.542 53.446 52.037 -0.221 0.000 0.623 75 A CB -0.662 18.108 19.000 -0.384 0.000 0.818 75 A HN 0.549 nan 8.150 nan 0.000 0.443 76 Q N -0.312 119.318 119.800 -0.284 0.000 2.079 76 Q HA -0.109 4.280 4.340 0.082 0.000 0.200 76 Q C 2.462 178.361 176.000 -0.169 0.000 0.974 76 Q CA 1.655 57.290 55.803 -0.279 0.000 0.840 76 Q CB -0.212 28.282 28.738 -0.407 0.000 0.898 76 Q HN 0.652 nan 8.270 nan 0.000 0.430 77 S N 0.505 116.066 115.700 -0.232 0.000 2.359 77 S HA -0.158 4.361 4.470 0.082 0.000 0.224 77 S C 1.968 176.537 174.600 -0.053 0.000 1.035 77 S CA 1.264 59.382 58.200 -0.136 0.000 1.018 77 S CB -0.640 62.463 63.200 -0.161 0.000 0.876 77 S HN 0.645 nan 8.310 nan 0.000 0.448 78 G N 1.012 109.760 108.800 -0.086 0.000 2.422 78 G HA2 0.003 4.012 3.960 0.082 0.000 0.218 78 G HA3 0.003 4.012 3.960 0.082 0.000 0.218 78 G C 1.404 176.218 174.900 -0.144 0.000 1.140 78 G CA 0.878 45.932 45.100 -0.077 0.000 0.775 78 G HN 0.560 nan 8.290 nan 0.000 0.545 79 G N 0.540 109.270 108.800 -0.117 0.000 2.421 79 G HA2 -0.221 3.788 3.960 0.082 0.000 0.216 79 G HA3 -0.221 3.788 3.960 0.082 0.000 0.216 79 G C 1.604 176.531 174.900 0.046 0.000 1.171 79 G CA 0.845 45.898 45.100 -0.078 0.000 0.775 79 G HN 0.352 nan 8.290 nan 0.000 0.543 80 F N 0.644 120.563 119.950 -0.053 0.000 2.126 80 F HA -0.093 4.488 4.527 0.089 0.000 0.299 80 F C 2.346 178.039 175.800 -0.179 0.000 1.096 80 F CA 1.416 59.365 58.000 -0.085 0.000 1.255 80 F CB -0.108 38.799 39.000 -0.156 0.000 0.997 80 F HN 0.134 nan 8.300 nan 0.000 0.479 81 L N 0.601 121.813 121.223 -0.019 0.000 2.046 81 L HA -0.091 4.298 4.340 0.082 0.000 0.208 81 L C 2.451 178.980 176.870 -0.569 0.000 1.077 81 L CA 2.085 56.816 54.840 -0.182 0.000 0.747 81 L CB -1.477 40.520 42.059 -0.105 0.000 0.896 81 L HN 0.154 nan 8.230 nan 0.000 0.432 82 A N -0.841 121.444 122.820 -0.891 0.000 1.865 82 A HA -0.231 4.138 4.320 0.082 0.000 0.217 82 A C 2.168 179.054 177.584 -1.163 0.000 1.191 82 A CA 2.006 52.994 52.037 -1.748 0.000 0.623 82 A CB -1.237 16.685 19.000 -1.797 0.000 0.826 82 A HN 0.433 nan 8.150 nan 0.000 0.444 83 F N 1.091 120.593 119.950 -0.745 0.000 2.065 83 F HA -0.256 4.321 4.527 0.083 0.000 0.298 83 F C 3.052 178.566 175.800 -0.477 0.000 1.112 83 F CA 2.349 60.040 58.000 -0.514 0.000 1.212 83 F CB -0.854 37.912 39.000 -0.390 0.000 0.975 83 F HN 0.410 nan 8.300 nan 0.000 0.476 84 T N -4.049 110.308 114.554 -0.329 0.000 2.896 84 T HA -0.092 4.307 4.350 0.082 0.000 0.263 84 T C 2.101 176.687 174.700 -0.189 0.000 1.050 84 T CA 1.253 63.199 62.100 -0.257 0.000 1.140 84 T CB -0.685 67.978 68.868 -0.341 0.000 0.877 84 T HN 0.120 nan 8.240 nan 0.000 0.457 85 S N 1.444 116.978 115.700 -0.277 0.000 2.382 85 S HA 0.042 4.561 4.470 0.082 0.000 0.228 85 S C 1.842 176.335 174.600 -0.179 0.000 1.027 85 S CA 0.683 58.781 58.200 -0.169 0.000 0.991 85 S CB -0.472 62.653 63.200 -0.125 0.000 0.823 85 S HN 0.198 nan 8.310 nan 0.000 0.469 86 L N 0.086 121.061 121.223 -0.413 0.000 1.973 86 L HA 0.043 4.433 4.340 0.082 0.000 0.208 86 L C 1.529 178.086 176.870 -0.522 0.000 1.073 86 L CA 1.606 56.042 54.840 -0.675 0.000 0.746 86 L CB -0.921 40.210 42.059 -1.546 0.000 0.891 86 L HN 0.506 nan 8.230 nan 0.000 0.433 87 W N -0.902 120.384 121.300 -0.023 0.000 2.862 87 W HA 0.537 5.245 4.660 0.080 0.000 0.376 87 W C 1.031 177.543 176.519 -0.011 0.000 1.028 87 W CA 0.409 57.748 57.345 -0.011 0.000 1.757 87 W CB -1.056 28.395 29.460 -0.015 0.000 1.128 87 W HN 0.268 nan 8.180 nan 0.000 0.566 88 G N 1.925 110.799 108.800 0.124 0.000 2.698 88 G HA2 -0.333 3.676 3.960 0.082 0.000 0.233 88 G HA3 -0.333 3.676 3.960 0.082 0.000 0.233 88 G C -0.833 174.137 174.900 0.117 0.000 1.352 88 G CA -0.546 44.627 45.100 0.120 0.000 0.879 88 G HN 0.096 nan 8.290 nan 0.000 0.567 89 F N 2.482 122.454 119.950 0.037 0.000 2.541 89 F HA 0.476 5.051 4.527 0.080 0.000 0.347 89 F C 0.383 176.210 175.800 0.045 0.000 1.242 89 F CA 0.120 58.134 58.000 0.024 0.000 1.123 89 F CB 0.371 39.451 39.000 0.133 0.000 1.354 89 F HN 0.364 nan 8.300 nan 0.000 0.621 90 D N 7.812 128.077 120.400 -0.225 0.000 2.375 90 D HA 0.266 4.955 4.640 0.082 0.000 0.259 90 D C -2.070 174.054 176.300 -0.294 0.000 1.235 90 D CA -1.993 51.917 54.000 -0.150 0.000 0.924 90 D CB 1.690 42.479 40.800 -0.018 0.000 1.143 90 D HN 0.183 nan 8.370 nan 0.000 0.529 91 P HA -0.113 nan 4.420 nan 0.000 0.218 91 P C 1.210 178.389 177.300 -0.201 0.000 1.148 91 P CA 0.708 63.625 63.100 -0.305 0.000 0.822 91 P CB 0.575 32.161 31.700 -0.191 0.000 0.784 92 E N -0.136 119.974 120.200 -0.151 0.000 2.031 92 E HA -0.164 4.236 4.350 0.082 0.000 0.193 92 E C 1.920 178.412 176.600 -0.179 0.000 0.994 92 E CA 1.135 57.456 56.400 -0.131 0.000 0.800 92 E CB -0.420 29.223 29.700 -0.096 0.000 0.752 92 E HN 0.162 nan 8.360 nan 0.000 0.447 93 I N 0.941 121.370 120.570 -0.236 0.000 2.202 93 I HA -0.234 3.986 4.170 0.082 0.000 0.242 93 I C 2.689 178.612 176.117 -0.324 0.000 1.091 93 I CA 0.926 62.002 61.300 -0.372 0.000 1.368 93 I CB -0.440 37.191 38.000 -0.615 0.000 1.058 93 I HN 0.148 nan 8.210 nan 0.000 0.410 94 A N 1.925 124.600 122.820 -0.242 0.000 1.917 94 A HA -0.279 4.090 4.320 0.082 0.000 0.219 94 A C 2.330 179.803 177.584 -0.185 0.000 1.182 94 A CA 2.297 54.213 52.037 -0.203 0.000 0.633 94 A CB -0.745 17.998 19.000 -0.429 0.000 0.819 94 A HN 0.578 nan 8.150 nan 0.000 0.448 95 K N -0.064 120.226 120.400 -0.185 0.000 2.360 95 K HA -0.129 4.240 4.320 0.082 0.000 0.201 95 K C 1.419 177.955 176.600 -0.106 0.000 1.046 95 K CA 1.851 58.054 56.287 -0.141 0.000 0.945 95 K CB -0.654 31.773 32.500 -0.121 0.000 0.750 95 K HN 0.523 nan 8.250 nan 0.000 0.464 96 T N -1.681 112.808 114.554 -0.108 0.000 3.065 96 T HA 0.140 4.540 4.350 0.082 0.000 0.252 96 T C 0.457 175.130 174.700 -0.046 0.000 1.099 96 T CA -0.352 61.697 62.100 -0.085 0.000 1.063 96 T CB 0.144 68.946 68.868 -0.111 0.000 0.948 96 T HN -0.004 nan 8.240 nan 0.000 0.506 97 K N 1.741 122.138 120.400 -0.004 0.000 2.123 97 K HA 0.709 5.078 4.320 0.082 0.000 0.248 97 K C 0.095 176.733 176.600 0.064 0.000 0.969 97 K CA -0.888 55.450 56.287 0.085 0.000 0.882 97 K CB 2.069 34.733 32.500 0.272 0.000 1.080 97 K HN 0.492 nan 8.250 nan 0.000 0.441 98 I N -3.054 117.532 120.570 0.026 0.000 3.239 98 I HA 0.610 4.829 4.170 0.082 0.000 0.314 98 I C -0.786 175.270 176.117 -0.102 0.000 1.126 98 I CA -1.382 59.861 61.300 -0.095 0.000 0.973 98 I CB 2.065 39.914 38.000 -0.252 0.000 1.252 98 I HN 0.060 nan 8.210 nan 0.000 0.463 99 V N 1.804 121.587 119.914 -0.219 0.000 2.588 99 V HA 0.452 4.622 4.120 0.082 0.000 0.304 99 V C -1.289 174.649 176.094 -0.260 0.000 1.042 99 V CA -0.423 61.790 62.300 -0.144 0.000 0.877 99 V CB 1.508 33.341 31.823 0.017 0.000 0.996 99 V HN 0.564 nan 8.190 nan 0.000 0.425 100 Y N 2.831 123.136 120.300 0.008 0.000 2.352 100 Y HA 0.532 5.133 4.550 0.084 0.000 0.339 100 Y C 0.021 175.947 175.900 0.043 0.000 0.992 100 Y CA -0.596 57.535 58.100 0.051 0.000 1.100 100 Y CB 1.639 40.132 38.460 0.055 0.000 1.192 100 Y HN 0.546 nan 8.280 nan 0.000 0.458 101 F N 3.701 123.772 119.950 0.202 0.000 2.538 101 F HA 0.037 4.612 4.527 0.079 0.000 0.371 101 F C 1.078 176.952 175.800 0.123 0.000 1.087 101 F CA 0.484 58.564 58.000 0.133 0.000 1.250 101 F CB 0.684 39.743 39.000 0.099 0.000 1.110 101 F HN 0.632 nan 8.300 nan 0.000 0.570 102 M N 1.325 121.124 119.600 0.331 0.000 2.906 102 M HA 0.101 4.631 4.480 0.082 0.000 0.252 102 M C 0.254 176.665 176.300 0.186 0.000 1.359 102 M CA 0.541 55.962 55.300 0.202 0.000 1.239 102 M CB 0.432 33.109 32.600 0.129 0.000 1.229 102 M HN 0.601 nan 8.290 nan 0.000 0.547 103 T N -0.760 113.928 114.554 0.225 0.000 2.903 103 T HA 0.754 5.154 4.350 0.082 0.000 0.299 103 T C -0.793 174.029 174.700 0.203 0.000 1.093 103 T CA -0.801 61.394 62.100 0.158 0.000 1.002 103 T CB 2.279 71.206 68.868 0.098 0.000 1.127 103 T HN 0.093 nan 8.240 nan 0.000 0.488 104 I N 1.285 121.912 120.570 0.096 0.000 2.582 104 I HA 0.685 4.904 4.170 0.082 0.000 0.292 104 I C -1.275 174.864 176.117 0.037 0.000 1.066 104 I CA -0.590 60.754 61.300 0.073 0.000 1.053 104 I CB 2.290 40.266 38.000 -0.040 0.000 1.241 104 I HN 0.729 nan 8.210 nan 0.000 0.421 105 D N 4.164 124.586 120.400 0.037 0.000 2.655 105 D HA 0.352 5.042 4.640 0.082 0.000 0.229 105 D C -1.050 175.249 176.300 -0.002 0.000 1.229 105 D CA -0.508 53.500 54.000 0.015 0.000 0.807 105 D CB 1.662 42.475 40.800 0.022 0.000 1.514 105 D HN 0.467 nan 8.370 nan 0.000 0.444 106 K N -0.068 120.322 120.400 -0.018 0.000 3.096 106 K HA -0.136 4.233 4.320 0.082 0.000 0.266 106 K C -0.150 176.407 176.600 -0.071 0.000 1.043 106 K CA 0.646 56.913 56.287 -0.033 0.000 0.758 106 K CB -1.852 30.639 32.500 -0.015 0.000 1.260 106 K HN 0.301 nan 8.250 nan 0.000 0.481 107 V N -0.765 119.080 119.914 -0.115 0.000 2.509 107 V HA 0.502 4.671 4.120 0.082 0.000 0.284 107 V C -0.125 175.764 176.094 -0.342 0.000 1.047 107 V CA -0.294 61.855 62.300 -0.253 0.000 0.952 107 V CB 1.285 32.925 31.823 -0.305 0.000 0.988 107 V HN 0.271 nan 8.190 nan 0.000 0.469 108 K N 5.724 125.868 120.400 -0.427 0.000 2.482 108 K HA 0.546 4.915 4.320 0.082 0.000 0.251 108 K C -1.642 174.709 176.600 -0.415 0.000 0.936 108 K CA -0.255 55.836 56.287 -0.328 0.000 0.791 108 K CB 2.326 34.753 32.500 -0.121 0.000 1.213 108 K HN 0.683 nan 8.250 nan 0.000 0.428 109 F N 2.136 122.123 119.950 0.061 0.000 2.415 109 F HA 0.415 4.992 4.527 0.082 0.000 0.348 109 F C 1.470 177.309 175.800 0.065 0.000 1.119 109 F CA -0.577 57.466 58.000 0.073 0.000 1.069 109 F CB 1.427 40.477 39.000 0.084 0.000 1.124 109 F HN 0.395 nan 8.300 nan 0.000 0.472 110 R N 2.213 122.849 120.500 0.227 0.000 2.140 110 R HA 0.411 4.801 4.340 0.082 0.000 0.200 110 R C -0.282 176.100 176.300 0.137 0.000 1.069 110 R CA 0.360 56.546 56.100 0.143 0.000 1.088 110 R CB 0.584 30.939 30.300 0.092 0.000 1.012 110 R HN 0.467 nan 8.270 nan 0.000 0.500 111 I N 2.877 123.537 120.570 0.150 0.000 2.533 111 I HA 0.309 4.529 4.170 0.082 0.000 0.290 111 I C -2.385 173.817 176.117 0.143 0.000 1.056 111 I CA -2.690 58.684 61.300 0.122 0.000 1.057 111 I CB 2.273 40.328 38.000 0.091 0.000 1.240 111 I HN -0.123 nan 8.210 nan 0.000 0.423 112 P HA 0.092 nan 4.420 nan 0.000 0.269 112 P C -0.665 176.723 177.300 0.146 0.000 1.209 112 P CA -0.101 63.084 63.100 0.142 0.000 0.776 112 P CB 0.970 32.752 31.700 0.136 0.000 0.876 113 V N 3.166 123.192 119.914 0.187 0.000 2.398 113 V HA 0.464 4.634 4.120 0.082 0.000 0.286 113 V C 0.814 177.047 176.094 0.232 0.000 1.026 113 V CA -0.081 62.329 62.300 0.184 0.000 0.868 113 V CB 1.310 33.255 31.823 0.203 0.000 0.982 113 V HN 0.865 nan 8.190 nan 0.000 0.443 114 T N 3.373 118.012 114.554 0.143 0.000 2.887 114 T HA 0.657 5.056 4.350 0.082 0.000 0.292 114 T C -3.112 171.599 174.700 0.018 0.000 1.087 114 T CA -2.638 59.522 62.100 0.100 0.000 1.009 114 T CB 2.146 71.048 68.868 0.057 0.000 1.203 114 T HN 0.327 nan 8.240 nan 0.000 0.518 115 P HA 0.323 nan 4.420 nan 0.000 0.264 115 P C 1.092 178.377 177.300 -0.026 0.000 1.183 115 P CA 1.443 64.490 63.100 -0.088 0.000 0.763 115 P CB 0.206 31.827 31.700 -0.131 0.000 0.807 116 G N 1.820 110.617 108.800 -0.005 0.000 2.232 116 G HA2 -0.168 3.841 3.960 0.082 0.000 0.226 116 G HA3 -0.168 3.841 3.960 0.082 0.000 0.226 116 G C -0.132 174.757 174.900 -0.018 0.000 0.996 116 G CA -0.384 44.711 45.100 -0.008 0.000 0.626 116 G HN 0.498 nan 8.290 nan 0.000 0.509 117 D N 0.405 120.792 120.400 -0.022 0.000 2.302 117 D HA 0.460 5.149 4.640 0.082 0.000 0.248 117 D C 0.648 176.910 176.300 -0.064 0.000 1.094 117 D CA -0.177 53.799 54.000 -0.040 0.000 0.897 117 D CB 0.943 41.724 40.800 -0.031 0.000 1.200 117 D HN 0.376 nan 8.370 nan 0.000 0.429 118 R N 2.688 123.137 120.500 -0.086 0.000 2.204 118 R HA 0.247 4.636 4.340 0.082 0.000 0.341 118 R C -0.910 175.307 176.300 -0.139 0.000 1.035 118 R CA -0.771 55.258 56.100 -0.117 0.000 0.887 118 R CB 0.112 30.287 30.300 -0.208 0.000 1.114 118 R HN 0.214 nan 8.270 nan 0.000 0.473 119 L N 4.418 125.541 121.223 -0.166 0.000 2.312 119 L HA 0.246 4.635 4.340 0.082 0.000 0.287 119 L C -0.380 176.222 176.870 -0.446 0.000 1.091 119 L CA 0.345 55.016 54.840 -0.282 0.000 0.846 119 L CB 0.918 42.762 42.059 -0.357 0.000 1.219 119 L HN 0.603 nan 8.230 nan 0.000 0.439 120 E N 4.309 124.333 120.200 -0.293 0.000 2.174 120 E HA 0.218 4.617 4.350 0.082 0.000 0.282 120 E C -1.463 175.029 176.600 -0.180 0.000 0.992 120 E CA -0.589 55.679 56.400 -0.220 0.000 0.803 120 E CB 0.611 30.287 29.700 -0.041 0.000 1.090 120 E HN 0.583 nan 8.360 nan 0.000 0.396 121 Y N 3.205 123.528 120.300 0.039 0.000 2.335 121 Y HA 0.249 4.849 4.550 0.084 0.000 0.339 121 Y C 0.124 175.981 175.900 -0.072 0.000 0.987 121 Y CA -0.828 57.301 58.100 0.048 0.000 1.140 121 Y CB 1.028 39.501 38.460 0.021 0.000 1.173 121 Y HN 0.410 nan 8.280 nan 0.000 0.486 122 H N 5.206 124.387 119.070 0.186 0.000 2.595 122 H HA 0.364 4.969 4.556 0.082 0.000 0.313 122 H C -1.053 174.340 175.328 0.109 0.000 1.023 122 H CA -0.639 55.481 56.048 0.119 0.000 1.218 122 H CB 1.386 31.197 29.762 0.081 0.000 1.403 122 H HN 0.393 nan 8.280 nan 0.000 0.477 123 L N 3.613 124.935 121.223 0.165 0.000 2.385 123 L HA 0.265 4.655 4.340 0.082 0.000 0.273 123 L C 0.388 177.324 176.870 0.109 0.000 0.990 123 L CA -0.555 54.359 54.840 0.124 0.000 0.821 123 L CB 2.190 44.300 42.059 0.085 0.000 1.279 123 L HN 0.739 nan 8.230 nan 0.000 0.412 124 E N 2.162 122.425 120.200 0.105 0.000 2.235 124 E HA 0.568 4.968 4.350 0.082 0.000 0.265 124 E C -0.581 176.084 176.600 0.107 0.000 0.940 124 E CA -0.826 55.633 56.400 0.099 0.000 0.819 124 E CB 2.768 32.520 29.700 0.086 0.000 1.206 124 E HN 0.280 nan 8.360 nan 0.000 0.409 125 V N 2.419 122.406 119.914 0.122 0.000 2.530 125 V HA 0.164 4.333 4.120 0.082 0.000 0.282 125 V C 0.532 176.679 176.094 0.088 0.000 1.048 125 V CA -0.225 62.160 62.300 0.141 0.000 0.997 125 V CB 0.393 32.329 31.823 0.187 0.000 0.987 125 V HN 0.872 nan 8.190 nan 0.000 0.477 126 L N 3.093 124.359 121.223 0.072 0.000 2.221 126 L HA 0.447 4.837 4.340 0.082 0.000 0.202 126 L C 1.193 178.066 176.870 0.006 0.000 1.074 126 L CA 0.644 55.507 54.840 0.038 0.000 0.795 126 L CB -0.071 42.010 42.059 0.036 0.000 0.960 126 L HN 0.803 nan 8.230 nan 0.000 0.458 127 K N -0.620 119.773 120.400 -0.011 0.000 2.578 127 K HA 0.365 4.734 4.320 0.082 0.000 0.269 127 K C -1.681 174.821 176.600 -0.163 0.000 0.941 127 K CA -0.645 55.588 56.287 -0.090 0.000 0.847 127 K CB 1.863 34.308 32.500 -0.092 0.000 1.397 127 K HN 0.189 nan 8.250 nan 0.000 0.422 128 H N 0.455 119.240 119.070 -0.476 0.000 2.996 128 H HA 0.563 5.169 4.556 0.083 0.000 0.368 128 H C -1.734 173.252 175.328 -0.569 0.000 1.185 128 H CA -0.997 54.569 56.048 -0.802 0.000 1.160 128 H CB 1.998 30.641 29.762 -1.865 0.000 1.820 128 H HN 0.380 nan 8.280 nan 0.000 0.547 129 K N 3.186 123.296 120.400 -0.485 0.000 2.615 129 K HA 0.422 4.792 4.320 0.082 0.000 0.249 129 K C 0.444 176.941 176.600 -0.171 0.000 0.977 129 K CA 0.197 56.289 56.287 -0.326 0.000 0.833 129 K CB 1.479 33.843 32.500 -0.225 0.000 1.208 129 K HN 1.145 nan 8.250 nan 0.000 0.443 130 G N 3.893 112.635 108.800 -0.096 0.000 2.629 130 G HA2 -0.349 3.661 3.960 0.082 0.000 0.313 130 G HA3 -0.349 3.661 3.960 0.082 0.000 0.313 130 G C 0.654 175.614 174.900 0.101 0.000 1.217 130 G CA 0.591 45.697 45.100 0.010 0.000 0.994 130 G HN 0.547 nan 8.290 nan 0.000 0.549 131 M N 0.629 120.293 119.600 0.106 0.000 2.595 131 M HA 0.345 4.874 4.480 0.082 0.000 0.248 131 M C 1.231 177.670 176.300 0.231 0.000 1.119 131 M CA 0.595 55.985 55.300 0.149 0.000 1.079 131 M CB -0.472 32.193 32.600 0.108 0.000 1.472 131 M HN 0.331 nan 8.290 nan 0.000 0.501 132 I N -0.179 120.485 120.570 0.156 0.000 2.304 132 I HA 0.123 4.342 4.170 0.082 0.000 0.291 132 I C -1.161 175.002 176.117 0.078 0.000 1.018 132 I CA -0.291 61.083 61.300 0.122 0.000 1.260 132 I CB 0.678 38.694 38.000 0.026 0.000 1.390 132 I HN 0.088 nan 8.210 nan 0.000 0.475 133 W N 5.529 126.804 121.300 -0.042 0.000 2.538 133 W HA 0.434 5.145 4.660 0.085 0.000 0.322 133 W C -0.214 176.292 176.519 -0.021 0.000 1.028 133 W CA -0.528 56.799 57.345 -0.030 0.000 1.228 133 W CB 1.360 30.761 29.460 -0.099 0.000 1.356 133 W HN 0.352 nan 8.180 nan 0.000 0.452 134 Q N 3.729 123.609 119.800 0.133 0.000 2.340 134 Q HA 0.583 4.972 4.340 0.082 0.000 0.259 134 Q C -0.704 175.370 176.000 0.122 0.000 0.964 134 Q CA -0.465 55.399 55.803 0.101 0.000 0.900 134 Q CB 1.284 30.048 28.738 0.043 0.000 1.228 134 Q HN 0.511 nan 8.270 nan 0.000 0.449 135 V N 0.482 120.468 119.914 0.121 0.000 3.113 135 V HA 1.067 5.236 4.120 0.082 0.000 0.316 135 V C -0.310 175.837 176.094 0.087 0.000 1.125 135 V CA -0.267 62.100 62.300 0.111 0.000 1.026 135 V CB 1.844 33.735 31.823 0.114 0.000 1.080 135 V HN 0.781 nan 8.190 nan 0.000 0.444 136 G N -1.225 107.625 108.800 0.083 0.000 2.698 136 G HA2 0.894 4.903 3.960 0.082 0.000 0.293 136 G HA3 0.894 4.903 3.960 0.082 0.000 0.293 136 G C -0.443 174.507 174.900 0.083 0.000 1.437 136 G CA 0.149 45.294 45.100 0.075 0.000 0.852 136 G HN 1.872 nan 8.290 nan 0.000 0.499 137 G N -1.011 107.839 108.800 0.083 0.000 2.512 137 G HA2 0.751 4.761 3.960 0.082 0.000 0.181 137 G HA3 0.751 4.761 3.960 0.082 0.000 0.181 137 G C -0.382 174.577 174.900 0.098 0.000 1.173 137 G CA 1.167 46.326 45.100 0.099 0.000 0.988 137 G HN 1.905 nan 8.290 nan 0.000 0.485 138 T N -2.249 112.389 114.554 0.140 0.000 2.883 138 T HA 0.866 5.265 4.350 0.082 0.000 0.296 138 T C -0.477 174.358 174.700 0.224 0.000 1.117 138 T CA 0.232 62.410 62.100 0.129 0.000 1.006 138 T CB 1.748 70.646 68.868 0.050 0.000 1.191 138 T HN 2.106 nan 8.240 nan 0.000 0.508 139 A N 1.103 124.045 122.820 0.204 0.000 2.330 139 A HA 0.762 5.131 4.320 0.082 0.000 0.327 139 A C -0.528 177.134 177.584 0.130 0.000 1.155 139 A CA -0.798 51.370 52.037 0.217 0.000 0.803 139 A CB 1.115 20.271 19.000 0.260 0.000 1.208 139 A HN 0.809 nan 8.150 nan 0.000 0.477 140 Q N 0.612 120.474 119.800 0.103 0.000 2.375 140 Q HA 0.628 5.017 4.340 0.082 0.000 0.271 140 Q C -1.485 174.522 176.000 0.012 0.000 1.074 140 Q CA -0.842 54.994 55.803 0.054 0.000 0.808 140 Q CB 2.918 31.683 28.738 0.045 0.000 1.327 140 Q HN 0.476 nan 8.270 nan 0.000 0.441 141 V N 2.027 121.944 119.914 0.004 0.000 2.483 141 V HA 0.148 4.318 4.120 0.082 0.000 0.297 141 V C -0.316 175.768 176.094 -0.017 0.000 1.027 141 V CA -0.440 61.849 62.300 -0.018 0.000 0.855 141 V CB 1.537 33.355 31.823 -0.008 0.000 0.995 141 V HN 0.962 nan 8.190 nan 0.000 0.424 142 D N 4.335 124.715 120.400 -0.033 0.000 2.689 142 D HA -0.171 4.519 4.640 0.082 0.000 0.237 142 D C 1.253 177.542 176.300 -0.019 0.000 1.148 142 D CA 2.063 56.045 54.000 -0.030 0.000 0.656 142 D CB -1.032 39.753 40.800 -0.026 0.000 1.050 142 D HN 1.521 nan 8.370 nan 0.000 0.426 143 G N -0.550 108.241 108.800 -0.016 0.000 2.205 143 G HA2 -0.351 3.658 3.960 0.082 0.000 0.261 143 G HA3 -0.351 3.658 3.960 0.082 0.000 0.261 143 G C 0.357 175.242 174.900 -0.025 0.000 0.980 143 G CA 0.617 45.706 45.100 -0.019 0.000 0.632 143 G HN 0.583 nan 8.290 nan 0.000 0.533 144 K N 0.647 121.039 120.400 -0.013 0.000 2.185 144 K HA 0.542 4.912 4.320 0.082 0.000 0.269 144 K C 0.258 176.860 176.600 0.003 0.000 0.987 144 K CA -0.776 55.508 56.287 -0.005 0.000 0.865 144 K CB 2.608 35.112 32.500 0.007 0.000 1.090 144 K HN 0.018 nan 8.250 nan 0.000 0.450 145 V N 4.257 124.170 119.914 -0.000 0.000 2.450 145 V HA -0.058 4.111 4.120 0.082 0.000 0.281 145 V C 1.333 177.457 176.094 0.050 0.000 1.019 145 V CA 0.180 62.489 62.300 0.015 0.000 1.062 145 V CB 0.559 32.382 31.823 0.001 0.000 0.979 145 V HN 0.720 nan 8.190 nan 0.000 0.477 146 V N 2.240 122.203 119.914 0.081 0.000 3.644 146 V HA 0.745 4.915 4.120 0.082 0.000 0.267 146 V C 0.626 176.829 176.094 0.181 0.000 1.277 146 V CA 0.750 63.125 62.300 0.126 0.000 1.096 146 V CB 0.043 31.946 31.823 0.133 0.000 0.828 146 V HN 0.952 nan 8.190 nan 0.000 0.446 147 A N -0.226 122.679 122.820 0.142 0.000 2.594 147 A HA 0.773 5.142 4.320 0.082 0.000 0.296 147 A C -1.137 176.466 177.584 0.031 0.000 1.061 147 A CA -0.672 51.426 52.037 0.102 0.000 0.689 147 A CB 1.379 20.526 19.000 0.244 0.000 1.280 147 A HN 0.418 nan 8.150 nan 0.000 0.406 148 E N -0.165 119.995 120.200 -0.068 0.000 2.277 148 E HA 0.786 5.185 4.350 0.082 0.000 0.266 148 E C -0.465 176.085 176.600 -0.083 0.000 0.901 148 E CA -0.717 55.657 56.400 -0.042 0.000 0.782 148 E CB 2.468 32.141 29.700 -0.046 0.000 1.228 148 E HN 1.347 nan 8.360 nan 0.000 0.424 149 A N 1.976 124.787 122.820 -0.015 0.000 2.605 149 A HA 0.531 4.901 4.320 0.082 0.000 0.294 149 A C -1.494 176.113 177.584 0.037 0.000 1.062 149 A CA -0.761 51.273 52.037 -0.006 0.000 0.682 149 A CB 1.522 20.537 19.000 0.025 0.000 1.278 149 A HN 0.575 nan 8.150 nan 0.000 0.410 150 E N -0.104 120.122 120.200 0.044 0.000 2.266 150 E HA 0.663 5.063 4.350 0.082 0.000 0.268 150 E C -1.402 175.260 176.600 0.103 0.000 0.879 150 E CA -0.730 55.709 56.400 0.066 0.000 0.762 150 E CB 2.553 32.281 29.700 0.047 0.000 1.199 150 E HN 0.755 nan 8.360 nan 0.000 0.422 151 L N -0.786 120.512 121.223 0.125 0.000 2.518 151 L HA 0.653 5.042 4.340 0.082 0.000 0.257 151 L C -1.208 175.743 176.870 0.135 0.000 0.980 151 L CA -0.923 54.029 54.840 0.187 0.000 0.837 151 L CB 1.729 43.978 42.059 0.317 0.000 1.410 151 L HN 0.287 nan 8.230 nan 0.000 0.410 152 K N 1.308 121.799 120.400 0.152 0.000 2.376 152 K HA 0.920 5.289 4.320 0.082 0.000 0.257 152 K C -1.222 175.428 176.600 0.083 0.000 0.939 152 K CA -0.414 55.938 56.287 0.109 0.000 0.809 152 K CB 1.933 34.492 32.500 0.098 0.000 1.121 152 K HN 1.032 nan 8.250 nan 0.000 0.425 153 A N 3.994 126.837 122.820 0.038 0.000 2.354 153 A HA 0.735 5.105 4.320 0.082 0.000 0.321 153 A C -1.248 176.372 177.584 0.061 0.000 1.125 153 A CA -0.902 51.123 52.037 -0.021 0.000 0.799 153 A CB 1.430 20.329 19.000 -0.169 0.000 1.293 153 A HN 0.811 nan 8.150 nan 0.000 0.452 154 M N 1.648 121.292 119.600 0.074 0.000 2.393 154 M HA 0.632 5.162 4.480 0.082 0.000 0.316 154 M C -1.796 174.547 176.300 0.072 0.000 1.087 154 M CA -0.521 54.840 55.300 0.102 0.000 0.937 154 M CB 1.157 33.838 32.600 0.135 0.000 1.668 154 M HN 0.597 nan 8.290 nan 0.000 0.438 155 I N 3.992 124.567 120.570 0.008 0.000 2.365 155 I HA 0.677 4.897 4.170 0.082 0.000 0.291 155 I C -0.199 175.974 176.117 0.092 0.000 1.004 155 I CA -0.388 60.885 61.300 -0.044 0.000 1.311 155 I CB 1.555 39.406 38.000 -0.249 0.000 1.401 155 I HN 0.803 nan 8.210 nan 0.000 0.491 156 A N 5.639 128.532 122.820 0.121 0.000 2.475 156 A HA 0.605 4.974 4.320 0.082 0.000 0.301 156 A C -0.513 177.137 177.584 0.109 0.000 1.059 156 A CA -0.724 51.408 52.037 0.158 0.000 0.710 156 A CB 1.467 20.646 19.000 0.299 0.000 1.288 156 A HN 0.590 nan 8.150 nan 0.000 0.408 157 E N 0.000 120.252 120.200 0.086 0.000 2.725 157 E HA 0.000 4.399 4.350 0.082 0.000 0.291 157 E CA 0.000 56.426 56.400 0.043 0.000 0.976 157 E CB 0.000 29.713 29.700 0.022 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440