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 3lpm_1_A DATA FIRST_RESID 5 DATA SEQUENCE KLKLIGDERL DYLLAENLRI IQSPSVFSFS IDAVLLAKFS YLPIRKGKII DATA SEQUENCE DLCSGNGIIP LLLSTRTKAK IVGVEIQERL ADXAKRSVAY NQLEDQIEII DATA SEQUENCE EYDLKKITDL IPKERADIVT CNPPXXXXXX XXXXXXXXXX XXXXXXXXCT DATA SEQUENCE LEDTIRVAAS LLKQGGKANF VHRPERLLDI IDIXRKYRLE PKRIQFVHPR DATA SEQUENCE SDREANTVLV EGIKDGKPGV KYVPPVIVYD ELGEYTPVIK EILYG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.630 176.600 0.049 0.000 0.988 5 K CA 0.000 56.309 56.287 0.036 0.000 0.838 5 K CB 0.000 32.520 32.500 0.032 0.000 1.064 6 L N 1.907 123.173 121.223 0.071 0.000 2.322 6 L HA 0.742 5.082 4.340 -0.000 0.000 0.279 6 L C -1.093 175.798 176.870 0.034 0.000 1.036 6 L CA -0.151 54.732 54.840 0.073 0.000 0.807 6 L CB 1.669 43.804 42.059 0.127 0.000 1.226 6 L HN 0.081 nan 8.230 nan 0.000 0.433 7 K N 4.628 125.040 120.400 0.021 0.000 2.449 7 K HA 0.524 4.844 4.320 -0.000 0.000 0.257 7 K C -1.116 175.482 176.600 -0.003 0.000 0.989 7 K CA -0.289 56.003 56.287 0.008 0.000 0.916 7 K CB 0.404 32.910 32.500 0.009 0.000 1.136 7 K HN 0.738 nan 8.250 nan 0.000 0.439 8 L N 4.468 125.684 121.223 -0.012 0.000 2.464 8 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 8 L C 0.527 177.393 176.870 -0.008 0.000 1.199 8 L CA -0.549 54.280 54.840 -0.019 0.000 0.818 8 L CB 0.569 42.611 42.059 -0.028 0.000 1.102 8 L HN 0.594 nan 8.230 nan 0.000 0.473 9 I N -0.047 120.520 120.570 -0.006 0.000 2.500 9 I HA 0.683 4.853 4.170 -0.000 0.000 0.286 9 I C 0.148 176.266 176.117 0.002 0.000 1.063 9 I CA -0.054 61.245 61.300 -0.001 0.000 1.062 9 I CB 1.333 39.333 38.000 0.001 0.000 1.223 9 I HN 0.790 nan 8.210 nan 0.000 0.435 10 G N 6.405 115.207 108.800 0.003 0.000 2.498 10 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.251 10 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.251 10 G C 0.371 175.274 174.900 0.004 0.000 1.170 10 G CA 0.824 45.926 45.100 0.004 0.000 0.944 10 G HN 1.018 nan 8.290 nan 0.000 0.567 11 D N 1.218 121.622 120.400 0.007 0.000 2.123 11 D HA -0.053 4.587 4.640 -0.000 0.000 0.196 11 D C 1.170 177.474 176.300 0.007 0.000 0.992 11 D CA 1.849 55.853 54.000 0.007 0.000 0.833 11 D CB -0.521 40.285 40.800 0.010 0.000 0.954 11 D HN 0.763 nan 8.370 nan 0.000 0.455 12 E N 0.384 120.589 120.200 0.008 0.000 3.014 12 E HA -0.178 4.172 4.350 -0.000 0.000 0.293 12 E C 0.579 177.177 176.600 -0.004 0.000 0.949 12 E CA 0.801 57.204 56.400 0.005 0.000 0.993 12 E CB 0.287 29.986 29.700 -0.001 0.000 1.019 12 E HN 0.338 nan 8.360 nan 0.000 0.480 13 R N 2.629 123.124 120.500 -0.007 0.000 2.740 13 R HA 0.363 4.703 4.340 -0.000 0.000 0.273 13 R C -1.842 174.430 176.300 -0.047 0.000 0.998 13 R CA -0.903 55.185 56.100 -0.019 0.000 0.900 13 R CB 0.706 31.006 30.300 0.001 0.000 1.223 13 R HN 0.396 nan 8.270 nan 0.000 0.466 14 L N 2.986 124.153 121.223 -0.094 0.000 2.270 14 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 14 L C -1.065 175.672 176.870 -0.221 0.000 1.059 14 L CA 0.020 54.748 54.840 -0.187 0.000 0.839 14 L CB 0.679 42.565 42.059 -0.288 0.000 1.221 14 L HN 0.573 nan 8.230 nan 0.000 0.431 15 D N 3.024 123.341 120.400 -0.139 0.000 2.340 15 D HA 0.273 4.913 4.640 -0.000 0.000 0.251 15 D C -1.040 175.178 176.300 -0.137 0.000 1.080 15 D CA 0.352 54.329 54.000 -0.038 0.000 0.971 15 D CB 0.731 41.603 40.800 0.120 0.000 1.137 15 D HN 0.300 nan 8.370 nan 0.000 0.475 16 Y N 0.273 120.639 120.300 0.110 0.000 2.326 16 Y HA 0.346 4.895 4.550 -0.000 0.000 0.337 16 Y C 0.158 176.152 175.900 0.158 0.000 1.023 16 Y CA -0.598 57.572 58.100 0.115 0.000 1.143 16 Y CB 0.741 39.264 38.460 0.105 0.000 1.183 16 Y HN 0.044 nan 8.280 nan 0.000 0.485 17 L N 5.010 126.371 121.223 0.230 0.000 2.315 17 L HA 0.110 4.450 4.340 -0.000 0.000 0.278 17 L C 0.597 177.568 176.870 0.168 0.000 1.088 17 L CA -0.324 54.609 54.840 0.154 0.000 0.899 17 L CB 0.415 42.492 42.059 0.030 0.000 1.277 17 L HN 0.734 nan 8.230 nan 0.000 0.431 18 L N 2.381 123.730 121.223 0.210 0.000 2.017 18 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 18 L C 2.654 179.604 176.870 0.134 0.000 1.073 18 L CA 1.991 56.950 54.840 0.199 0.000 0.745 18 L CB -1.328 40.889 42.059 0.263 0.000 0.894 18 L HN 0.694 nan 8.230 nan 0.000 0.432 19 A N 0.103 122.983 122.820 0.099 0.000 1.972 19 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 19 A C 1.813 179.418 177.584 0.036 0.000 1.169 19 A CA 1.467 53.537 52.037 0.055 0.000 0.635 19 A CB -0.294 18.715 19.000 0.013 0.000 0.810 19 A HN 0.577 nan 8.150 nan 0.000 0.446 20 E N -0.753 119.466 120.200 0.031 0.000 2.474 20 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 20 E C -0.231 176.392 176.600 0.038 0.000 1.039 20 E CA 0.183 56.593 56.400 0.017 0.000 0.881 20 E CB -0.875 28.817 29.700 -0.012 0.000 0.970 20 E HN 0.549 nan 8.360 nan 0.000 0.486 21 N N 0.504 119.245 118.700 0.069 0.000 2.725 21 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 21 N C -1.200 174.363 175.510 0.089 0.000 1.031 21 N CA 0.531 53.634 53.050 0.087 0.000 0.720 21 N CB -0.996 37.529 38.487 0.064 0.000 0.930 21 N HN 0.240 nan 8.380 nan 0.000 0.543 22 L N -0.981 120.298 121.223 0.094 0.000 2.277 22 L HA 0.668 5.008 4.340 -0.000 0.000 0.254 22 L C 0.220 177.138 176.870 0.080 0.000 1.044 22 L CA -1.120 53.773 54.840 0.087 0.000 0.842 22 L CB 1.585 43.673 42.059 0.049 0.000 1.422 22 L HN -0.059 nan 8.230 nan 0.000 0.422 23 R N 1.120 121.661 120.500 0.068 0.000 2.778 23 R HA 0.677 5.017 4.340 -0.000 0.000 0.277 23 R C -1.283 174.985 176.300 -0.053 0.000 0.977 23 R CA -0.675 55.385 56.100 -0.066 0.000 0.950 23 R CB 2.544 32.722 30.300 -0.203 0.000 1.165 23 R HN 0.575 nan 8.270 nan 0.000 0.474 24 I N 2.335 122.861 120.570 -0.073 0.000 2.534 24 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 24 I C -0.609 175.487 176.117 -0.035 0.000 1.077 24 I CA -0.852 60.438 61.300 -0.017 0.000 1.051 24 I CB 1.581 39.622 38.000 0.069 0.000 1.234 24 I HN 0.520 nan 8.210 nan 0.000 0.425 25 I N 7.039 127.579 120.570 -0.050 0.000 2.556 25 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 25 I C -0.038 176.097 176.117 0.030 0.000 1.114 25 I CA 0.520 61.794 61.300 -0.044 0.000 1.418 25 I CB 0.825 38.794 38.000 -0.053 0.000 1.394 25 I HN 0.619 nan 8.210 nan 0.000 0.552 26 Q N 3.649 123.472 119.800 0.038 0.000 2.462 26 Q HA 0.492 4.831 4.340 -0.000 0.000 0.285 26 Q C -1.346 174.694 176.000 0.065 0.000 1.035 26 Q CA -0.663 55.196 55.803 0.092 0.000 0.799 26 Q CB 2.486 31.290 28.738 0.110 0.000 1.452 26 Q HN 0.665 nan 8.270 nan 0.000 0.404 27 S N 1.638 117.391 115.700 0.088 0.000 2.594 27 S HA 0.510 4.980 4.470 -0.000 0.000 0.296 27 S C -2.251 172.369 174.600 0.034 0.000 1.124 27 S CA -1.491 56.742 58.200 0.054 0.000 1.011 27 S CB 1.408 64.644 63.200 0.060 0.000 1.016 27 S HN 0.514 nan 8.310 nan 0.000 0.485 28 P HA -0.111 nan 4.420 nan 0.000 0.217 28 P C 1.588 178.880 177.300 -0.012 0.000 1.150 28 P CA 1.234 64.324 63.100 -0.016 0.000 0.832 28 P CB 0.041 31.733 31.700 -0.013 0.000 0.787 29 S N -0.675 115.028 115.700 0.005 0.000 2.355 29 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 29 S C 1.870 176.483 174.600 0.022 0.000 1.031 29 S CA 1.789 59.994 58.200 0.009 0.000 0.993 29 S CB -0.857 62.351 63.200 0.014 0.000 0.859 29 S HN -0.042 nan 8.310 nan 0.000 0.453 30 V N -1.071 118.874 119.914 0.051 0.000 2.521 30 V HA 0.437 4.557 4.120 -0.000 0.000 0.239 30 V C 0.417 176.613 176.094 0.170 0.000 1.053 30 V CA 0.536 62.892 62.300 0.093 0.000 1.073 30 V CB -0.369 31.517 31.823 0.105 0.000 0.746 30 V HN 0.544 nan 8.190 nan 0.000 0.476 31 F N -0.228 119.726 119.950 0.006 0.000 2.605 31 F HA 0.650 5.177 4.527 -0.000 0.000 0.320 31 F C -0.654 175.152 175.800 0.010 0.000 1.159 31 F CA -0.170 57.838 58.000 0.014 0.000 0.999 31 F CB 1.945 40.961 39.000 0.026 0.000 1.258 31 F HN -0.154 nan 8.300 nan 0.000 0.464 32 S N 5.183 120.698 115.700 -0.309 0.000 2.538 32 S HA 0.549 5.019 4.470 -0.000 0.000 0.288 32 S C -0.990 173.397 174.600 -0.356 0.000 1.108 32 S CA -0.627 57.468 58.200 -0.175 0.000 0.971 32 S CB 1.128 64.195 63.200 -0.223 0.000 1.041 32 S HN 0.537 nan 8.310 nan 0.000 0.483 33 F N 2.425 122.397 119.950 0.037 0.000 2.506 33 F HA 0.622 5.149 4.527 -0.000 0.000 0.351 33 F C 0.507 176.288 175.800 -0.032 0.000 1.136 33 F CA -0.758 57.279 58.000 0.061 0.000 1.298 33 F CB 0.142 39.248 39.000 0.177 0.000 1.145 33 F HN 0.443 nan 8.300 nan 0.000 0.593 34 S N 4.140 119.944 115.700 0.173 0.000 2.690 34 S HA 0.450 4.920 4.470 -0.000 0.000 0.291 34 S C 0.972 175.711 174.600 0.232 0.000 1.138 34 S CA -0.904 57.347 58.200 0.087 0.000 1.013 34 S CB 1.236 64.453 63.200 0.029 0.000 1.053 34 S HN 0.668 nan 8.310 nan 0.000 0.539 35 I N 1.194 121.835 120.570 0.119 0.000 2.264 35 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 35 I C 1.791 177.937 176.117 0.048 0.000 1.111 35 I CA 1.331 62.674 61.300 0.071 0.000 1.382 35 I CB -1.802 36.194 38.000 -0.007 0.000 1.060 35 I HN 0.649 nan 8.210 nan 0.000 0.418 36 D N 1.396 121.824 120.400 0.047 0.000 2.133 36 D HA -0.191 4.449 4.640 -0.000 0.000 0.192 36 D C 2.308 178.626 176.300 0.030 0.000 1.001 36 D CA 1.922 55.938 54.000 0.025 0.000 0.844 36 D CB -0.181 40.638 40.800 0.032 0.000 0.944 36 D HN 0.361 nan 8.370 nan 0.000 0.447 37 A N 0.458 123.323 122.820 0.075 0.000 1.883 37 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 37 A C 2.574 180.154 177.584 -0.006 0.000 1.186 37 A CA 1.744 53.814 52.037 0.055 0.000 0.624 37 A CB -0.876 18.199 19.000 0.124 0.000 0.822 37 A HN 0.169 nan 8.150 nan 0.000 0.444 38 V N 0.033 119.942 119.914 -0.008 0.000 2.407 38 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 38 V C 2.538 178.605 176.094 -0.046 0.000 1.055 38 V CA 1.920 64.178 62.300 -0.070 0.000 1.049 38 V CB -0.744 31.044 31.823 -0.058 0.000 0.662 38 V HN 0.549 nan 8.190 nan 0.000 0.455 39 L N -1.023 120.185 121.223 -0.025 0.000 2.109 39 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 39 L C 2.412 179.296 176.870 0.024 0.000 1.086 39 L CA 0.910 55.741 54.840 -0.014 0.000 0.760 39 L CB -0.520 41.519 42.059 -0.033 0.000 0.910 39 L HN 0.321 nan 8.230 nan 0.000 0.437 40 L N 0.305 121.531 121.223 0.005 0.000 2.046 40 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 40 L C 2.635 179.560 176.870 0.092 0.000 1.077 40 L CA 2.021 56.884 54.840 0.038 0.000 0.747 40 L CB -0.762 41.292 42.059 -0.008 0.000 0.896 40 L HN 0.158 nan 8.230 nan 0.000 0.432 41 A N -0.522 122.310 122.820 0.020 0.000 1.858 41 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 41 A C 2.361 179.945 177.584 -0.000 0.000 1.190 41 A CA 2.054 54.086 52.037 -0.007 0.000 0.617 41 A CB -0.701 18.265 19.000 -0.057 0.000 0.827 41 A HN 0.407 nan 8.150 nan 0.000 0.443 42 K N -0.549 119.850 120.400 -0.002 0.000 2.032 42 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 42 K C 1.626 178.230 176.600 0.007 0.000 1.048 42 K CA 1.918 58.192 56.287 -0.021 0.000 0.927 42 K CB -0.871 31.616 32.500 -0.022 0.000 0.712 42 K HN 0.355 nan 8.250 nan 0.000 0.441 43 F N 1.217 121.124 119.950 -0.072 0.000 2.147 43 F HA -0.099 4.428 4.527 -0.000 0.000 0.301 43 F C 0.273 176.056 175.800 -0.028 0.000 1.084 43 F CA 1.101 59.076 58.000 -0.041 0.000 1.268 43 F CB -0.255 38.735 39.000 -0.016 0.000 1.009 43 F HN -0.158 nan 8.300 nan 0.000 0.486 44 S N 0.287 115.975 115.700 -0.020 0.000 2.481 44 S HA 0.133 4.602 4.470 -0.000 0.000 0.276 44 S C -0.928 173.587 174.600 -0.141 0.000 1.247 44 S CA -0.328 57.828 58.200 -0.075 0.000 1.053 44 S CB -0.090 63.129 63.200 0.031 0.000 0.925 44 S HN 0.153 nan 8.310 nan 0.000 0.491 45 Y N 2.996 123.177 120.300 -0.198 0.000 2.359 45 Y HA 0.315 4.865 4.550 -0.000 0.000 0.334 45 Y C 0.388 176.234 175.900 -0.090 0.000 1.058 45 Y CA -0.111 57.905 58.100 -0.141 0.000 1.244 45 Y CB 0.378 38.744 38.460 -0.157 0.000 1.187 45 Y HN 0.463 nan 8.280 nan 0.000 0.510 46 L N 6.350 127.603 121.223 0.050 0.000 2.334 46 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 46 L C -1.947 174.946 176.870 0.038 0.000 1.020 46 L CA -2.353 52.502 54.840 0.024 0.000 0.812 46 L CB 1.140 43.189 42.059 -0.016 0.000 1.264 46 L HN 0.490 nan 8.230 nan 0.000 0.439 47 P HA -0.012 nan 4.420 nan 0.000 0.267 47 P C 0.866 178.174 177.300 0.013 0.000 1.200 47 P CA 0.024 63.133 63.100 0.016 0.000 0.772 47 P CB 1.207 32.909 31.700 0.005 0.000 0.855 48 I N 1.287 121.865 120.570 0.014 0.000 2.248 48 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 48 I C 0.902 177.020 176.117 0.002 0.000 1.107 48 I CA 1.295 62.601 61.300 0.010 0.000 1.373 48 I CB 0.061 38.066 38.000 0.009 0.000 1.055 48 I HN 0.501 nan 8.210 nan 0.000 0.418 49 R N -0.345 120.154 120.500 -0.001 0.000 2.594 49 R HA 0.509 4.849 4.340 -0.000 0.000 0.265 49 R C -0.250 176.047 176.300 -0.006 0.000 1.070 49 R CA -0.790 55.307 56.100 -0.004 0.000 0.909 49 R CB 1.223 31.520 30.300 -0.005 0.000 1.243 49 R HN -0.004 nan 8.270 nan 0.000 0.455 50 K N 0.621 121.016 120.400 -0.008 0.000 1.614 50 K HA -0.091 4.229 4.320 -0.000 0.000 0.598 50 K C 0.117 176.712 176.600 -0.009 0.000 1.905 50 K CA 2.129 58.410 56.287 -0.009 0.000 0.893 50 K CB -1.547 30.948 32.500 -0.008 0.000 1.564 50 K HN 1.822 nan 8.250 nan 0.000 0.601 51 G N -0.227 108.568 108.800 -0.009 0.000 2.712 51 G HA2 0.013 3.973 3.960 -0.000 0.000 0.683 51 G HA3 0.013 3.973 3.960 -0.000 0.000 0.683 51 G C -1.453 173.441 174.900 -0.011 0.000 1.320 51 G CA 0.113 45.208 45.100 -0.009 0.000 0.847 51 G HN 0.490 nan 8.290 nan 0.000 0.553 52 K N -0.053 120.341 120.400 -0.011 0.000 2.502 52 K HA 0.567 4.887 4.320 -0.000 0.000 0.254 52 K C -0.448 176.143 176.600 -0.014 0.000 0.947 52 K CA -0.649 55.630 56.287 -0.014 0.000 0.834 52 K CB 1.804 34.296 32.500 -0.014 0.000 1.112 52 K HN 0.451 nan 8.250 nan 0.000 0.427 53 I N 4.559 125.118 120.570 -0.018 0.000 2.404 53 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 53 I C -0.305 175.796 176.117 -0.027 0.000 0.992 53 I CA -0.842 60.446 61.300 -0.021 0.000 1.149 53 I CB 1.463 39.449 38.000 -0.024 0.000 1.315 53 I HN 0.379 nan 8.210 nan 0.000 0.446 54 I N 4.809 125.362 120.570 -0.029 0.000 2.418 54 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 54 I C -0.821 175.265 176.117 -0.053 0.000 1.008 54 I CA -0.474 60.804 61.300 -0.036 0.000 1.104 54 I CB 1.771 39.753 38.000 -0.029 0.000 1.264 54 I HN 0.477 nan 8.210 nan 0.000 0.438 55 D N 6.521 126.886 120.400 -0.058 0.000 2.396 55 D HA 0.255 4.895 4.640 -0.000 0.000 0.225 55 D C 0.795 177.051 176.300 -0.074 0.000 1.121 55 D CA -0.145 53.809 54.000 -0.076 0.000 0.853 55 D CB 1.154 41.912 40.800 -0.070 0.000 1.043 55 D HN 0.436 nan 8.370 nan 0.000 0.500 56 L N 1.995 123.160 121.223 -0.095 0.000 2.093 56 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 56 L C 0.496 177.333 176.870 -0.055 0.000 1.085 56 L CA 0.693 55.490 54.840 -0.072 0.000 0.755 56 L CB 0.081 42.087 42.059 -0.087 0.000 0.904 56 L HN 0.492 nan 8.230 nan 0.000 0.435 57 C N -1.419 117.841 119.300 -0.067 0.000 3.003 57 C HA 0.256 4.716 4.460 -0.000 0.000 0.241 57 C C 1.759 176.725 174.990 -0.040 0.000 1.224 57 C CA -0.735 58.261 59.018 -0.035 0.000 1.560 57 C CB 0.059 27.791 27.740 -0.013 0.000 1.768 57 C HN 0.236 nan 8.230 nan 0.000 0.440 58 S N 1.142 116.804 115.700 -0.063 0.000 2.428 58 S HA 0.223 4.693 4.470 -0.000 0.000 0.230 58 S C 1.730 176.231 174.600 -0.165 0.000 1.014 58 S CA 1.731 59.877 58.200 -0.090 0.000 0.957 58 S CB -0.229 62.919 63.200 -0.086 0.000 0.784 58 S HN 1.290 nan 8.310 nan 0.000 0.499 59 G N 2.281 110.943 108.800 -0.230 0.000 2.591 59 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.298 59 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.298 59 G C 0.258 174.782 174.900 -0.627 0.000 1.195 59 G CA 0.479 45.230 45.100 -0.582 0.000 0.989 59 G HN 0.706 nan 8.290 nan 0.000 0.551 60 N N 2.532 120.683 118.700 -0.915 0.000 2.322 60 N HA 0.403 5.142 4.740 -0.000 0.000 0.216 60 N C 1.463 176.848 175.510 -0.209 0.000 1.144 60 N CA 1.157 53.933 53.050 -0.456 0.000 0.830 60 N CB -0.019 38.257 38.487 -0.352 0.000 1.034 60 N HN 2.410 nan 8.380 nan 0.000 0.484 61 G N 0.426 109.110 108.800 -0.193 0.000 2.136 61 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.242 61 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.242 61 G C 0.609 175.462 174.900 -0.080 0.000 0.989 61 G CA 0.297 45.332 45.100 -0.108 0.000 0.682 61 G HN 0.431 nan 8.290 nan 0.000 0.522 62 I N 0.565 121.097 120.570 -0.062 0.000 2.127 62 I HA -0.068 4.102 4.170 -0.000 0.000 0.241 62 I C 2.525 178.571 176.117 -0.119 0.000 1.075 62 I CA 2.122 63.370 61.300 -0.086 0.000 1.334 62 I CB -0.333 37.648 38.000 -0.032 0.000 1.040 62 I HN 0.408 nan 8.210 nan 0.000 0.405 63 I N 0.743 121.264 120.570 -0.081 0.000 2.179 63 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 63 I C -0.364 175.707 176.117 -0.076 0.000 1.088 63 I CA 1.460 62.712 61.300 -0.080 0.000 1.357 63 I CB -1.722 36.243 38.000 -0.059 0.000 1.051 63 I HN 0.215 nan 8.210 nan 0.000 0.409 64 P HA -0.170 nan 4.420 nan 0.000 0.215 64 P C 1.912 179.178 177.300 -0.057 0.000 1.153 64 P CA 1.481 64.546 63.100 -0.057 0.000 0.853 64 P CB -0.001 31.667 31.700 -0.054 0.000 0.788 65 L N -1.710 119.475 121.223 -0.064 0.000 2.046 65 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 65 L C 2.456 179.285 176.870 -0.069 0.000 1.077 65 L CA 1.361 56.166 54.840 -0.058 0.000 0.747 65 L CB -0.925 41.099 42.059 -0.059 0.000 0.896 65 L HN -0.026 nan 8.230 nan 0.000 0.432 66 L N -0.776 120.389 121.223 -0.095 0.000 2.056 66 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 66 L C 2.450 179.277 176.870 -0.072 0.000 1.078 66 L CA 1.051 55.831 54.840 -0.099 0.000 0.749 66 L CB -0.383 41.596 42.059 -0.133 0.000 0.901 66 L HN 0.265 nan 8.230 nan 0.000 0.433 67 L N -0.390 120.794 121.223 -0.065 0.000 2.141 67 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 67 L C 2.875 179.718 176.870 -0.045 0.000 1.094 67 L CA 1.259 56.067 54.840 -0.054 0.000 0.763 67 L CB -0.585 41.445 42.059 -0.048 0.000 0.908 67 L HN 0.395 nan 8.230 nan 0.000 0.437 68 S N -0.645 115.029 115.700 -0.043 0.000 2.419 68 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 68 S C 1.958 176.540 174.600 -0.030 0.000 1.019 68 S CA 1.609 59.789 58.200 -0.034 0.000 0.982 68 S CB -0.799 62.383 63.200 -0.030 0.000 0.789 68 S HN 0.586 nan 8.310 nan 0.000 0.490 69 T N -1.287 113.248 114.554 -0.033 0.000 3.088 69 T HA 0.226 4.576 4.350 -0.000 0.000 0.259 69 T C 1.740 176.423 174.700 -0.028 0.000 1.122 69 T CA 0.222 62.306 62.100 -0.026 0.000 1.095 69 T CB -0.212 68.642 68.868 -0.024 0.000 0.930 69 T HN 0.461 nan 8.240 nan 0.000 0.508 70 R N 0.033 120.511 120.500 -0.036 0.000 2.225 70 R HA 0.283 4.623 4.340 -0.000 0.000 0.194 70 R C 0.891 177.171 176.300 -0.034 0.000 0.957 70 R CA 0.419 56.495 56.100 -0.040 0.000 1.042 70 R CB 0.484 30.751 30.300 -0.054 0.000 1.004 70 R HN 0.332 nan 8.270 nan 0.000 0.509 71 T N -0.981 113.555 114.554 -0.030 0.000 2.916 71 T HA 0.281 4.631 4.350 -0.000 0.000 0.292 71 T C -0.092 174.595 174.700 -0.021 0.000 1.064 71 T CA -0.652 61.433 62.100 -0.024 0.000 1.011 71 T CB 2.136 70.990 68.868 -0.024 0.000 1.152 71 T HN -0.129 nan 8.240 nan 0.000 0.510 72 K N 1.007 121.396 120.400 -0.017 0.000 2.374 72 K HA 0.530 4.849 4.320 -0.000 0.000 0.196 72 K C 0.749 177.339 176.600 -0.017 0.000 1.023 72 K CA -0.130 56.148 56.287 -0.016 0.000 1.103 72 K CB 0.095 32.586 32.500 -0.014 0.000 0.848 72 K HN 0.694 nan 8.250 nan 0.000 0.528 73 A N 1.540 124.350 122.820 -0.017 0.000 2.466 73 A HA 0.084 4.404 4.320 -0.000 0.000 0.238 73 A C -0.257 177.316 177.584 -0.019 0.000 1.074 73 A CA 0.117 52.144 52.037 -0.017 0.000 0.774 73 A CB 0.276 19.267 19.000 -0.016 0.000 1.015 73 A HN 0.033 nan 8.150 nan 0.000 0.498 74 K N 0.793 121.182 120.400 -0.019 0.000 2.218 74 K HA 0.528 4.848 4.320 -0.000 0.000 0.276 74 K C -0.730 175.856 176.600 -0.024 0.000 1.022 74 K CA 0.210 56.484 56.287 -0.021 0.000 0.946 74 K CB 0.933 33.421 32.500 -0.020 0.000 1.000 74 K HN 0.563 nan 8.250 nan 0.000 0.468 75 I N 1.847 122.401 120.570 -0.026 0.000 2.499 75 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 75 I C -0.661 175.437 176.117 -0.032 0.000 1.048 75 I CA -1.140 60.142 61.300 -0.030 0.000 1.062 75 I CB 2.154 40.135 38.000 -0.033 0.000 1.238 75 I HN 0.028 nan 8.210 nan 0.000 0.426 76 V N 4.716 124.610 119.914 -0.033 0.000 2.370 76 V HA 0.591 4.711 4.120 -0.000 0.000 0.283 76 V C 0.485 176.557 176.094 -0.038 0.000 1.023 76 V CA -0.445 61.834 62.300 -0.035 0.000 0.857 76 V CB 1.599 33.401 31.823 -0.035 0.000 0.985 76 V HN 0.894 nan 8.190 nan 0.000 0.443 77 G N 3.963 112.740 108.800 -0.039 0.000 2.384 77 G HA2 0.554 4.514 3.960 -0.000 0.000 0.316 77 G HA3 0.554 4.514 3.960 -0.000 0.000 0.316 77 G C -0.822 174.056 174.900 -0.037 0.000 1.160 77 G CA -0.342 44.731 45.100 -0.045 0.000 0.936 77 G HN 0.532 nan 8.290 nan 0.000 0.455 78 V N 2.478 122.373 119.914 -0.033 0.000 2.364 78 V HA 0.500 4.620 4.120 -0.000 0.000 0.272 78 V C -0.275 175.807 176.094 -0.020 0.000 1.036 78 V CA -0.548 61.744 62.300 -0.012 0.000 0.880 78 V CB 1.169 32.994 31.823 0.004 0.000 0.991 78 V HN 0.785 nan 8.190 nan 0.000 0.460 79 E N 3.864 124.055 120.200 -0.015 0.000 2.317 79 E HA 0.350 4.700 4.350 -0.000 0.000 0.270 79 E C -0.064 176.529 176.600 -0.012 0.000 0.899 79 E CA -0.398 55.984 56.400 -0.030 0.000 0.814 79 E CB 1.522 31.179 29.700 -0.072 0.000 1.296 79 E HN 0.518 nan 8.360 nan 0.000 0.404 80 I N 2.611 123.178 120.570 -0.005 0.000 2.876 80 I HA 0.036 4.206 4.170 -0.000 0.000 0.264 80 I C 0.068 176.177 176.117 -0.013 0.000 1.204 80 I CA 0.485 61.781 61.300 -0.006 0.000 1.485 80 I CB 0.323 38.312 38.000 -0.020 0.000 1.103 80 I HN 0.541 nan 8.210 nan 0.000 0.446 81 Q N 2.122 121.914 119.800 -0.014 0.000 2.286 81 Q HA -0.074 4.265 4.340 -0.000 0.000 0.265 81 Q C 1.189 177.179 176.000 -0.017 0.000 1.080 81 Q CA -0.056 55.741 55.803 -0.010 0.000 0.906 81 Q CB 1.002 29.741 28.738 0.000 0.000 1.227 81 Q HN 0.279 nan 8.270 nan 0.000 0.409 82 E N 3.470 123.663 120.200 -0.011 0.000 2.114 82 E HA -0.289 4.060 4.350 -0.000 0.000 0.199 82 E C 1.463 178.054 176.600 -0.014 0.000 1.008 82 E CA 1.635 58.029 56.400 -0.010 0.000 0.810 82 E CB 0.278 29.975 29.700 -0.005 0.000 0.739 82 E HN 0.423 nan 8.360 nan 0.000 0.456 83 R N -0.184 120.311 120.500 -0.010 0.000 2.119 83 R HA -0.001 4.339 4.340 -0.000 0.000 0.222 83 R C 2.400 178.685 176.300 -0.026 0.000 1.088 83 R CA 0.684 56.779 56.100 -0.008 0.000 0.984 83 R CB -0.513 29.792 30.300 0.008 0.000 0.884 83 R HN 0.182 nan 8.270 nan 0.000 0.447 84 L N 0.032 121.226 121.223 -0.047 0.000 2.044 84 L HA 0.137 4.476 4.340 -0.000 0.000 0.205 84 L C 2.303 179.101 176.870 -0.121 0.000 1.075 84 L CA 2.012 56.782 54.840 -0.117 0.000 0.747 84 L CB -1.170 40.779 42.059 -0.182 0.000 0.903 84 L HN 0.239 nan 8.230 nan 0.000 0.435 85 A N -0.929 121.841 122.820 -0.084 0.000 1.940 85 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 85 A C 1.319 178.873 177.584 -0.050 0.000 1.176 85 A CA 1.272 53.269 52.037 -0.066 0.000 0.631 85 A CB -0.886 18.090 19.000 -0.040 0.000 0.814 85 A HN 0.440 nan 8.150 nan 0.000 0.446 89 K N 0.564 120.946 120.400 -0.030 0.000 2.074 89 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 89 K C 2.088 178.688 176.600 0.000 0.000 1.048 89 K CA 1.861 58.139 56.287 -0.015 0.000 0.926 89 K CB -0.170 32.322 32.500 -0.013 0.000 0.713 89 K HN 0.456 nan 8.250 nan 0.000 0.444 90 R N 0.020 120.521 120.500 0.001 0.000 2.093 90 R HA 0.016 4.356 4.340 -0.000 0.000 0.224 90 R C 2.453 178.778 176.300 0.042 0.000 1.101 90 R CA 1.065 57.177 56.100 0.020 0.000 0.979 90 R CB -0.033 30.273 30.300 0.009 0.000 0.877 90 R HN 0.060 nan 8.270 nan 0.000 0.441 91 S N 0.462 116.173 115.700 0.018 0.000 2.382 91 S HA -0.099 4.370 4.470 -0.000 0.000 0.228 91 S C 2.071 176.711 174.600 0.067 0.000 1.027 91 S CA 1.164 59.383 58.200 0.032 0.000 0.991 91 S CB -0.108 63.090 63.200 -0.004 0.000 0.823 91 S HN 0.066 nan 8.310 nan 0.000 0.469 92 V N 1.922 121.855 119.914 0.031 0.000 2.343 92 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 92 V C 2.603 178.717 176.094 0.033 0.000 1.051 92 V CA 1.701 64.014 62.300 0.022 0.000 1.036 92 V CB -1.162 30.660 31.823 -0.002 0.000 0.654 92 V HN 0.546 nan 8.190 nan 0.000 0.451 93 A N -1.054 121.791 122.820 0.042 0.000 1.929 93 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 93 A C 2.152 179.766 177.584 0.050 0.000 1.176 93 A CA 1.664 53.721 52.037 0.034 0.000 0.628 93 A CB -0.708 18.311 19.000 0.032 0.000 0.816 93 A HN 0.633 nan 8.150 nan 0.000 0.444 94 Y N 1.182 121.469 120.300 -0.022 0.000 2.224 94 Y HA -0.151 4.399 4.550 -0.000 0.000 0.289 94 Y C 1.789 177.676 175.900 -0.022 0.000 1.146 94 Y CA 2.011 60.097 58.100 -0.023 0.000 1.182 94 Y CB -0.057 38.386 38.460 -0.029 0.000 0.983 94 Y HN 0.303 nan 8.280 nan 0.000 0.524 95 N N 0.738 119.483 118.700 0.075 0.000 2.398 95 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 95 N C -0.276 175.202 175.510 -0.053 0.000 1.122 95 N CA 0.900 53.953 53.050 0.005 0.000 0.866 95 N CB 0.040 38.575 38.487 0.080 0.000 0.970 95 N HN 0.504 nan 8.380 nan 0.000 0.462 96 Q N -0.343 119.420 119.800 -0.061 0.000 2.478 96 Q HA -0.154 4.186 4.340 -0.000 0.000 0.286 96 Q C -0.027 175.953 176.000 -0.033 0.000 1.299 96 Q CA 0.254 56.024 55.803 -0.055 0.000 0.826 96 Q CB -1.718 26.973 28.738 -0.078 0.000 1.199 96 Q HN 0.375 nan 8.270 nan 0.000 0.451 97 L N -0.791 120.420 121.223 -0.019 0.000 2.857 97 L HA 0.084 4.424 4.340 -0.000 0.000 0.249 97 L C 1.306 178.166 176.870 -0.017 0.000 1.172 97 L CA -0.103 54.727 54.840 -0.017 0.000 0.980 97 L CB 0.280 42.331 42.059 -0.012 0.000 1.299 97 L HN 0.166 nan 8.230 nan 0.000 0.535 98 E N 0.086 120.276 120.200 -0.016 0.000 2.209 98 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 98 E C 1.114 177.703 176.600 -0.017 0.000 0.993 98 E CA 1.108 57.499 56.400 -0.015 0.000 0.819 98 E CB -0.018 29.673 29.700 -0.014 0.000 0.745 98 E HN 0.306 nan 8.360 nan 0.000 0.477 99 D N -0.317 120.072 120.400 -0.018 0.000 2.363 99 D HA -0.089 4.551 4.640 -0.000 0.000 0.220 99 D C 1.550 177.839 176.300 -0.019 0.000 0.994 99 D CA 0.632 54.621 54.000 -0.018 0.000 0.890 99 D CB 0.235 41.025 40.800 -0.018 0.000 0.906 99 D HN 0.283 nan 8.370 nan 0.000 0.530 100 Q N -0.435 119.353 119.800 -0.020 0.000 2.422 100 Q HA 0.172 4.512 4.340 -0.000 0.000 0.255 100 Q C 0.037 176.023 176.000 -0.023 0.000 0.864 100 Q CA 0.142 55.932 55.803 -0.021 0.000 0.968 100 Q CB 1.010 29.735 28.738 -0.021 0.000 1.130 100 Q HN 0.087 nan 8.270 nan 0.000 0.556 101 I N 2.190 122.746 120.570 -0.023 0.000 2.389 101 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 101 I C -1.059 175.043 176.117 -0.025 0.000 0.999 101 I CA -0.566 60.719 61.300 -0.026 0.000 1.129 101 I CB 1.946 39.930 38.000 -0.027 0.000 1.288 101 I HN 0.050 nan 8.210 nan 0.000 0.444 102 E N 6.618 126.802 120.200 -0.027 0.000 2.113 102 E HA 0.443 4.793 4.350 -0.000 0.000 0.273 102 E C -0.789 175.794 176.600 -0.029 0.000 0.924 102 E CA -0.743 55.641 56.400 -0.027 0.000 0.764 102 E CB 2.024 31.707 29.700 -0.028 0.000 1.104 102 E HN 0.343 nan 8.360 nan 0.000 0.406 103 I N 4.137 124.691 120.570 -0.027 0.000 2.396 103 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 103 I C 0.204 176.309 176.117 -0.019 0.000 0.999 103 I CA -0.384 60.899 61.300 -0.028 0.000 1.310 103 I CB 0.560 38.541 38.000 -0.032 0.000 1.404 103 I HN 0.544 nan 8.210 nan 0.000 0.496 104 I N 5.026 125.588 120.570 -0.013 0.000 2.619 104 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 104 I C -0.401 175.737 176.117 0.034 0.000 1.100 104 I CA -0.562 60.741 61.300 0.005 0.000 1.043 104 I CB 2.618 40.611 38.000 -0.011 0.000 1.239 104 I HN 0.514 nan 8.210 nan 0.000 0.420 105 E N 6.493 126.734 120.200 0.068 0.000 2.121 105 E HA 0.406 4.756 4.350 -0.000 0.000 0.255 105 E C -1.669 175.038 176.600 0.178 0.000 0.906 105 E CA -0.446 56.002 56.400 0.080 0.000 0.745 105 E CB 1.669 31.396 29.700 0.044 0.000 1.155 105 E HN 0.369 nan 8.360 nan 0.000 0.424 106 Y N 0.869 121.157 120.300 -0.020 0.000 2.592 106 Y HA 0.079 4.629 4.550 -0.000 0.000 0.334 106 Y C -0.897 174.994 175.900 -0.015 0.000 1.136 106 Y CA -1.203 56.888 58.100 -0.016 0.000 1.042 106 Y CB 1.586 40.036 38.460 -0.016 0.000 1.325 106 Y HN 0.308 nan 8.280 nan 0.000 0.457 107 D N 3.303 123.570 120.400 -0.221 0.000 2.434 107 D HA 0.007 4.647 4.640 -0.000 0.000 0.252 107 D C 0.868 177.205 176.300 0.061 0.000 1.185 107 D CA 0.210 54.149 54.000 -0.101 0.000 0.886 107 D CB 1.142 41.824 40.800 -0.197 0.000 1.148 107 D HN 0.604 nan 8.370 nan 0.000 0.483 108 L N 3.525 124.779 121.223 0.051 0.000 2.201 108 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 108 L C 1.810 178.710 176.870 0.050 0.000 1.105 108 L CA 1.335 56.212 54.840 0.063 0.000 0.775 108 L CB -0.623 41.456 42.059 0.033 0.000 0.913 108 L HN 0.259 nan 8.230 nan 0.000 0.440 109 K N 0.254 120.669 120.400 0.026 0.000 2.280 109 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 109 K C 1.265 177.888 176.600 0.038 0.000 1.047 109 K CA 1.461 57.757 56.287 0.014 0.000 0.942 109 K CB -0.046 32.452 32.500 -0.004 0.000 0.739 109 K HN 0.428 nan 8.250 nan 0.000 0.457 110 K N -0.096 120.356 120.400 0.086 0.000 2.478 110 K HA 0.099 4.419 4.320 -0.000 0.000 0.205 110 K C 0.808 177.566 176.600 0.263 0.000 1.033 110 K CA -0.140 56.241 56.287 0.157 0.000 1.091 110 K CB 0.517 33.105 32.500 0.147 0.000 0.844 110 K HN -0.032 nan 8.250 nan 0.000 0.507 111 I N 1.956 122.636 120.570 0.183 0.000 2.567 111 I HA -0.207 3.963 4.170 -0.000 0.000 0.257 111 I C 1.821 177.931 176.117 -0.013 0.000 1.184 111 I CA 1.654 63.019 61.300 0.108 0.000 1.451 111 I CB -0.136 37.905 38.000 0.068 0.000 1.089 111 I HN 0.161 nan 8.210 nan 0.000 0.441 112 T N -3.195 111.366 114.554 0.012 0.000 3.155 112 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 112 T C 1.355 176.035 174.700 -0.034 0.000 1.160 112 T CA 0.880 62.970 62.100 -0.016 0.000 1.075 112 T CB -0.635 68.233 68.868 0.000 0.000 0.921 112 T HN 0.261 nan 8.240 nan 0.000 0.533 113 D N 0.865 121.240 120.400 -0.040 0.000 2.269 113 D HA 0.125 4.765 4.640 -0.000 0.000 0.208 113 D C 1.670 177.861 176.300 -0.182 0.000 0.963 113 D CA 0.676 54.633 54.000 -0.072 0.000 0.864 113 D CB 0.077 40.890 40.800 0.022 0.000 0.936 113 D HN 0.435 nan 8.370 nan 0.000 0.505 114 L N -0.952 120.119 121.223 -0.253 0.000 2.730 114 L HA 0.305 4.644 4.340 -0.000 0.000 0.236 114 L C 0.340 177.117 176.870 -0.154 0.000 1.061 114 L CA 0.142 54.821 54.840 -0.267 0.000 0.898 114 L CB 1.071 42.864 42.059 -0.443 0.000 1.270 114 L HN -0.176 nan 8.230 nan 0.000 0.500 115 I N 0.953 121.451 120.570 -0.119 0.000 2.465 115 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 115 I C -2.441 173.646 176.117 -0.049 0.000 1.014 115 I CA -1.991 59.265 61.300 -0.073 0.000 1.093 115 I CB 2.027 39.991 38.000 -0.060 0.000 1.267 115 I HN -0.263 nan 8.210 nan 0.000 0.431 116 P HA 0.099 nan 4.420 nan 0.000 0.271 116 P C -1.056 176.235 177.300 -0.016 0.000 1.216 116 P CA -0.566 62.519 63.100 -0.025 0.000 0.776 116 P CB 0.375 32.062 31.700 -0.022 0.000 0.881 117 K N 2.001 122.395 120.400 -0.009 0.000 2.485 117 K HA 0.016 4.336 4.320 -0.000 0.000 0.277 117 K C -0.094 176.506 176.600 0.000 0.000 0.990 117 K CA -0.118 56.168 56.287 -0.002 0.000 0.994 117 K CB -0.171 32.331 32.500 0.004 0.000 0.906 117 K HN 0.501 nan 8.250 nan 0.000 0.488 118 E N 0.509 120.711 120.200 0.005 0.000 2.694 118 E HA -0.211 4.139 4.350 -0.000 0.000 0.272 118 E C -0.132 176.470 176.600 0.003 0.000 1.040 118 E CA 0.365 56.770 56.400 0.007 0.000 0.809 118 E CB -0.795 28.911 29.700 0.010 0.000 1.389 118 E HN 0.647 nan 8.360 nan 0.000 0.413 119 R N -1.098 119.401 120.500 -0.001 0.000 2.476 119 R HA 0.398 4.738 4.340 -0.000 0.000 0.276 119 R C 0.700 176.997 176.300 -0.004 0.000 0.941 119 R CA 0.684 56.782 56.100 -0.004 0.000 1.088 119 R CB 0.620 30.915 30.300 -0.009 0.000 1.216 119 R HN 0.174 nan 8.270 nan 0.000 0.533 120 A N 0.980 123.799 122.820 -0.002 0.000 2.279 120 A HA 0.343 4.662 4.320 -0.000 0.000 0.303 120 A C 0.357 177.942 177.584 0.002 0.000 1.108 120 A CA -0.476 51.560 52.037 -0.002 0.000 0.830 120 A CB 0.913 19.912 19.000 -0.003 0.000 1.106 120 A HN 0.010 nan 8.150 nan 0.000 0.493 121 D N -0.026 120.374 120.400 0.001 0.000 2.216 121 D HA 0.154 4.793 4.640 -0.000 0.000 0.208 121 D C -0.043 176.263 176.300 0.009 0.000 0.960 121 D CA 1.357 55.359 54.000 0.003 0.000 0.861 121 D CB 0.317 41.117 40.800 0.000 0.000 0.985 121 D HN 0.455 nan 8.370 nan 0.000 0.493 122 I N 1.460 122.035 120.570 0.007 0.000 2.571 122 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 122 I C -0.981 175.138 176.117 0.004 0.000 1.115 122 I CA -0.614 60.693 61.300 0.012 0.000 1.045 122 I CB 3.131 41.136 38.000 0.007 0.000 1.238 122 I HN -0.346 nan 8.210 nan 0.000 0.424 123 V N 4.653 124.575 119.914 0.013 0.000 2.513 123 V HA 0.541 4.661 4.120 -0.000 0.000 0.299 123 V C -0.102 175.953 176.094 -0.064 0.000 1.035 123 V CA -0.253 62.039 62.300 -0.013 0.000 0.889 123 V CB 2.264 34.100 31.823 0.022 0.000 0.988 123 V HN 0.731 nan 8.190 nan 0.000 0.440 124 T N 3.574 118.046 114.554 -0.138 0.000 2.848 124 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 124 T C -1.302 173.187 174.700 -0.352 0.000 0.995 124 T CA -0.314 61.663 62.100 -0.204 0.000 0.970 124 T CB 1.059 69.860 68.868 -0.111 0.000 0.976 124 T HN 0.874 nan 8.240 nan 0.000 0.441 125 C N 5.417 124.376 119.300 -0.567 0.000 2.716 125 C HA 0.629 5.089 4.460 -0.000 0.000 0.366 125 C C -0.962 173.802 174.990 -0.377 0.000 1.073 125 C CA -0.834 57.848 59.018 -0.560 0.000 1.260 125 C CB 0.068 27.279 27.740 -0.882 0.000 1.755 125 C HN 1.009 nan 8.230 nan 0.000 0.475 126 N N 5.808 124.412 118.700 -0.159 0.000 2.626 126 N HA 0.451 5.191 4.740 -0.000 0.000 0.249 126 N C -2.684 172.839 175.510 0.022 0.000 1.021 126 N CA -0.982 52.044 53.050 -0.040 0.000 0.886 126 N CB 1.356 39.848 38.487 0.007 0.000 1.149 126 N HN 0.487 nan 8.380 nan 0.000 0.517 127 P HA 0.190 nan 4.420 nan 0.000 0.269 127 P C -2.308 175.056 177.300 0.106 0.000 1.215 127 P CA -0.592 62.549 63.100 0.069 0.000 0.780 127 P CB 0.192 31.930 31.700 0.063 0.000 0.898 154 T N 1.462 116.024 114.554 0.014 0.000 2.822 154 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 154 T C 1.547 176.248 174.700 0.001 0.000 1.064 154 T CA 2.128 64.233 62.100 0.009 0.000 1.131 154 T CB -0.313 68.566 68.868 0.018 0.000 0.858 154 T HN 0.403 nan 8.240 nan 0.000 0.483 155 L N 1.120 122.339 121.223 -0.007 0.000 2.027 155 L HA 0.065 4.404 4.340 -0.000 0.000 0.206 155 L C 2.393 179.231 176.870 -0.053 0.000 1.074 155 L CA 2.105 56.919 54.840 -0.044 0.000 0.745 155 L CB -0.729 41.285 42.059 -0.074 0.000 0.898 155 L HN 0.284 nan 8.230 nan 0.000 0.433 156 E N -0.716 119.467 120.200 -0.029 0.000 2.097 156 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 156 E C 1.728 178.273 176.600 -0.090 0.000 1.000 156 E CA 1.561 57.946 56.400 -0.024 0.000 0.804 156 E CB -0.042 29.685 29.700 0.046 0.000 0.740 156 E HN 0.548 nan 8.360 nan 0.000 0.454 157 D N -0.292 120.071 120.400 -0.062 0.000 2.106 157 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 157 D C 2.171 178.425 176.300 -0.077 0.000 0.997 157 D CA 2.411 56.365 54.000 -0.076 0.000 0.834 157 D CB -0.794 39.987 40.800 -0.031 0.000 0.956 157 D HN 0.411 nan 8.370 nan 0.000 0.448 158 T N -1.271 113.275 114.554 -0.013 0.000 2.915 158 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 158 T C 2.281 177.042 174.700 0.102 0.000 1.071 158 T CA 0.586 62.728 62.100 0.071 0.000 1.132 158 T CB -0.397 68.568 68.868 0.160 0.000 0.878 158 T HN 0.139 nan 8.240 nan 0.000 0.479 159 I N 0.718 121.255 120.570 -0.054 0.000 2.406 159 I HA 0.047 4.217 4.170 -0.000 0.000 0.249 159 I C 3.041 179.052 176.117 -0.177 0.000 1.122 159 I CA 0.828 62.028 61.300 -0.167 0.000 1.431 159 I CB -0.338 37.473 38.000 -0.314 0.000 1.087 159 I HN 0.197 nan 8.210 nan 0.000 0.424 160 R N 0.997 121.259 120.500 -0.396 0.000 2.083 160 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 160 R C 2.218 178.348 176.300 -0.284 0.000 1.137 160 R CA 1.777 57.455 56.100 -0.703 0.000 0.951 160 R CB -0.269 29.372 30.300 -1.099 0.000 0.851 160 R HN 0.138 nan 8.270 nan 0.000 0.434 161 V N 1.179 121.001 119.914 -0.154 0.000 2.307 161 V HA -0.191 3.928 4.120 -0.000 0.000 0.245 161 V C 2.566 178.659 176.094 -0.002 0.000 1.045 161 V CA 1.819 64.084 62.300 -0.058 0.000 1.024 161 V CB -0.730 31.080 31.823 -0.022 0.000 0.651 161 V HN 0.589 nan 8.190 nan 0.000 0.449 162 A N 0.261 123.116 122.820 0.059 0.000 1.873 162 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 162 A C 2.472 180.103 177.584 0.079 0.000 1.193 162 A CA 2.559 54.667 52.037 0.117 0.000 0.629 162 A CB -1.102 18.088 19.000 0.317 0.000 0.826 162 A HN 0.609 nan 8.150 nan 0.000 0.447 163 A N 0.184 123.038 122.820 0.057 0.000 1.927 163 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 163 A C 2.478 180.086 177.584 0.040 0.000 1.185 163 A CA 2.808 54.878 52.037 0.055 0.000 0.639 163 A CB -1.114 17.930 19.000 0.074 0.000 0.820 163 A HN 1.229 nan 8.150 nan 0.000 0.451 164 S N -0.920 114.788 115.700 0.014 0.000 2.515 164 S HA 0.126 4.596 4.470 -0.000 0.000 0.231 164 S C 1.487 176.095 174.600 0.014 0.000 0.987 164 S CA 1.063 59.271 58.200 0.014 0.000 0.936 164 S CB -0.365 62.831 63.200 -0.006 0.000 0.766 164 S HN 0.446 nan 8.310 nan 0.000 0.528 165 L N 0.141 121.373 121.223 0.016 0.000 2.513 165 L HA 0.426 4.765 4.340 -0.000 0.000 0.222 165 L C 0.471 177.350 176.870 0.015 0.000 1.096 165 L CA 0.035 54.882 54.840 0.011 0.000 0.857 165 L CB 0.004 42.068 42.059 0.009 0.000 1.026 165 L HN 0.248 nan 8.230 nan 0.000 0.469 166 L N 1.372 122.610 121.223 0.025 0.000 2.350 166 L HA 0.221 4.561 4.340 -0.000 0.000 0.275 166 L C 0.437 177.318 176.870 0.019 0.000 1.099 166 L CA -0.344 54.511 54.840 0.025 0.000 0.808 166 L CB 1.211 43.293 42.059 0.039 0.000 1.149 166 L HN 0.136 nan 8.230 nan 0.000 0.442 167 K N 2.357 122.765 120.400 0.013 0.000 2.102 167 K HA 0.203 4.523 4.320 -0.000 0.000 0.244 167 K C -0.238 176.368 176.600 0.010 0.000 1.021 167 K CA -0.800 55.492 56.287 0.010 0.000 0.913 167 K CB 0.637 33.140 32.500 0.004 0.000 1.062 167 K HN 0.413 nan 8.250 nan 0.000 0.485 168 Q N -0.309 119.496 119.800 0.008 0.000 2.308 168 Q HA 0.027 4.366 4.340 -0.000 0.000 0.313 168 Q C 0.631 176.632 176.000 0.001 0.000 1.075 168 Q CA 1.937 57.743 55.803 0.005 0.000 0.995 168 Q CB -0.145 28.594 28.738 0.002 0.000 1.107 168 Q HN 0.927 nan 8.270 nan 0.000 0.380 169 G N 2.339 111.139 108.800 0.001 0.000 2.179 169 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 169 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 169 G C 0.342 175.240 174.900 -0.003 0.000 0.977 169 G CA -0.201 44.895 45.100 -0.006 0.000 0.641 169 G HN 0.942 nan 8.290 nan 0.000 0.533 170 G N -0.365 108.439 108.800 0.007 0.000 2.527 170 G HA2 0.539 4.499 3.960 -0.000 0.000 0.248 170 G HA3 0.539 4.499 3.960 -0.000 0.000 0.248 170 G C -0.175 174.739 174.900 0.024 0.000 1.231 170 G CA -0.131 44.977 45.100 0.014 0.000 0.838 170 G HN 0.360 nan 8.290 nan 0.000 0.570 171 K N 0.001 120.419 120.400 0.030 0.000 2.182 171 K HA 0.628 4.948 4.320 -0.000 0.000 0.262 171 K C -0.035 176.617 176.600 0.085 0.000 0.957 171 K CA -0.193 56.123 56.287 0.049 0.000 0.842 171 K CB 2.086 34.605 32.500 0.033 0.000 1.099 171 K HN 0.609 nan 8.250 nan 0.000 0.438 172 A N 3.374 126.277 122.820 0.138 0.000 2.304 172 A HA 0.541 4.861 4.320 -0.000 0.000 0.323 172 A C -0.962 176.802 177.584 0.299 0.000 1.195 172 A CA -0.796 51.380 52.037 0.232 0.000 0.826 172 A CB 0.459 19.665 19.000 0.342 0.000 1.184 172 A HN 0.711 nan 8.150 nan 0.000 0.496 173 N N 1.774 120.604 118.700 0.217 0.000 2.442 173 N HA 0.548 5.288 4.740 -0.000 0.000 0.274 173 N C -1.700 173.839 175.510 0.047 0.000 1.002 173 N CA 0.137 53.337 53.050 0.250 0.000 0.910 173 N CB 1.403 40.034 38.487 0.239 0.000 1.244 173 N HN 0.538 nan 8.380 nan 0.000 0.492 174 F N 0.364 120.326 119.950 0.019 0.000 2.546 174 F HA 0.502 5.029 4.527 -0.000 0.000 0.320 174 F C 0.280 176.024 175.800 -0.093 0.000 1.076 174 F CA -0.980 56.999 58.000 -0.035 0.000 0.928 174 F CB 1.860 40.834 39.000 -0.042 0.000 1.189 174 F HN -0.034 nan 8.300 nan 0.000 0.465 175 V N 2.225 122.196 119.914 0.095 0.000 2.459 175 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 175 V C -0.875 175.344 176.094 0.209 0.000 1.029 175 V CA -0.405 61.927 62.300 0.054 0.000 0.874 175 V CB 1.484 33.323 31.823 0.028 0.000 0.985 175 V HN 0.774 nan 8.190 nan 0.000 0.438 176 H N 3.014 122.083 119.070 -0.000 0.000 2.905 176 H HA 0.564 5.120 4.556 -0.000 0.000 0.280 176 H C -0.671 174.657 175.328 0.001 0.000 1.445 176 H CA -0.959 55.100 56.048 0.020 0.000 1.165 176 H CB 1.519 31.308 29.762 0.045 0.000 1.857 176 H HN 0.461 nan 8.280 nan 0.000 0.567 177 R N 1.638 121.870 120.500 -0.447 0.000 2.340 177 R HA 0.184 4.523 4.340 -0.000 0.000 0.300 177 R C -2.070 174.172 176.300 -0.096 0.000 1.069 177 R CA -1.663 54.272 56.100 -0.275 0.000 0.984 177 R CB 0.226 30.303 30.300 -0.371 0.000 1.003 177 R HN 0.441 nan 8.270 nan 0.000 0.459 178 P HA -0.197 nan 4.420 nan 0.000 0.217 178 P C 0.415 177.760 177.300 0.076 0.000 1.148 178 P CA 1.407 64.564 63.100 0.096 0.000 0.828 178 P CB 0.286 32.065 31.700 0.131 0.000 0.783 179 E N -1.020 119.193 120.200 0.022 0.000 2.204 179 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 179 E C 1.820 178.441 176.600 0.034 0.000 0.989 179 E CA 0.719 57.131 56.400 0.020 0.000 0.824 179 E CB -0.392 29.306 29.700 -0.004 0.000 0.756 179 E HN 0.155 nan 8.360 nan 0.000 0.477 180 R N 0.307 120.829 120.500 0.037 0.000 2.246 180 R HA 0.104 4.444 4.340 -0.000 0.000 0.199 180 R C 2.100 178.454 176.300 0.090 0.000 0.984 180 R CA 0.102 56.250 56.100 0.081 0.000 1.015 180 R CB -0.557 29.843 30.300 0.167 0.000 0.930 180 R HN 0.205 nan 8.270 nan 0.000 0.475 181 L N 1.389 122.666 121.223 0.090 0.000 2.010 181 L HA -0.207 4.132 4.340 -0.000 0.000 0.219 181 L C 1.915 178.830 176.870 0.074 0.000 1.077 181 L CA 1.857 56.751 54.840 0.089 0.000 0.773 181 L CB -0.763 41.372 42.059 0.127 0.000 0.892 181 L HN 0.110 nan 8.230 nan 0.000 0.436 182 L N -1.049 120.220 121.223 0.077 0.000 2.083 182 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 182 L C 2.201 179.096 176.870 0.043 0.000 1.083 182 L CA 1.391 56.269 54.840 0.063 0.000 0.752 182 L CB -0.820 41.275 42.059 0.059 0.000 0.899 182 L HN 0.296 nan 8.230 nan 0.000 0.433 183 D N 0.271 120.696 120.400 0.041 0.000 2.117 183 D HA -0.116 4.523 4.640 -0.000 0.000 0.198 183 D C 2.293 178.604 176.300 0.019 0.000 0.982 183 D CA 0.950 54.968 54.000 0.031 0.000 0.828 183 D CB -0.045 40.777 40.800 0.038 0.000 0.967 183 D HN 0.214 nan 8.370 nan 0.000 0.464 184 I N 0.563 121.144 120.570 0.018 0.000 2.194 184 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 184 I C 2.198 178.294 176.117 -0.035 0.000 1.093 184 I CA 0.961 62.246 61.300 -0.025 0.000 1.355 184 I CB -0.182 37.800 38.000 -0.029 0.000 1.046 184 I HN 0.036 nan 8.210 nan 0.000 0.413 185 I N 0.448 121.013 120.570 -0.008 0.000 2.252 185 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 185 I C 2.075 178.188 176.117 -0.008 0.000 1.102 185 I CA 1.323 62.620 61.300 -0.005 0.000 1.385 185 I CB -0.519 37.495 38.000 0.022 0.000 1.064 185 I HN 0.219 nan 8.210 nan 0.000 0.414 186 D N 1.122 121.521 120.400 -0.002 0.000 2.133 186 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 186 D C 1.253 177.540 176.300 -0.021 0.000 0.997 186 D CA 1.063 55.057 54.000 -0.011 0.000 0.840 186 D CB -0.192 40.606 40.800 -0.004 0.000 0.947 186 D HN 0.220 nan 8.370 nan 0.000 0.452 190 K N 0.173 120.482 120.400 -0.151 0.000 2.152 190 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 190 K C 0.262 176.527 176.600 -0.558 0.000 1.048 190 K CA 1.617 57.685 56.287 -0.365 0.000 0.933 190 K CB 0.024 32.247 32.500 -0.460 0.000 0.721 190 K HN 0.218 nan 8.250 nan 0.000 0.447 191 Y N 0.436 120.721 120.300 -0.024 0.000 2.720 191 Y HA 0.371 4.920 4.550 -0.000 0.000 0.277 191 Y C -0.430 175.461 175.900 -0.014 0.000 1.144 191 Y CA -0.530 57.559 58.100 -0.018 0.000 1.221 191 Y CB 0.420 38.867 38.460 -0.021 0.000 1.163 191 Y HN -0.014 nan 8.280 nan 0.000 0.537 192 R N 0.162 120.689 120.500 0.045 0.000 3.651 192 R HA -0.179 4.161 4.340 -0.000 0.000 0.292 192 R C -1.065 175.260 176.300 0.041 0.000 1.161 192 R CA 0.355 56.475 56.100 0.032 0.000 0.787 192 R CB -1.920 28.401 30.300 0.034 0.000 1.249 192 R HN 0.333 nan 8.270 nan 0.000 0.476 193 L N 1.100 122.348 121.223 0.043 0.000 2.295 193 L HA 0.288 4.628 4.340 -0.000 0.000 0.281 193 L C 0.168 177.045 176.870 0.012 0.000 1.018 193 L CA -0.704 54.154 54.840 0.031 0.000 0.841 193 L CB 1.471 43.550 42.059 0.034 0.000 1.218 193 L HN 0.021 nan 8.230 nan 0.000 0.424 194 E N 6.919 127.123 120.200 0.008 0.000 2.200 194 E HA 0.318 4.667 4.350 -0.000 0.000 0.283 194 E C -2.398 174.201 176.600 -0.002 0.000 1.015 194 E CA -2.001 54.398 56.400 -0.000 0.000 0.819 194 E CB 1.125 30.823 29.700 -0.004 0.000 1.081 194 E HN 0.131 nan 8.360 nan 0.000 0.397 195 P HA 0.100 nan 4.420 nan 0.000 0.276 195 P C -0.598 176.681 177.300 -0.034 0.000 1.230 195 P CA -0.082 63.011 63.100 -0.012 0.000 0.776 195 P CB 1.137 32.828 31.700 -0.016 0.000 0.888 196 K N 2.188 122.565 120.400 -0.037 0.000 2.511 196 K HA 0.200 4.520 4.320 -0.000 0.000 0.206 196 K C 0.677 177.218 176.600 -0.098 0.000 1.333 196 K CA 0.234 56.479 56.287 -0.071 0.000 0.957 196 K CB 1.088 33.549 32.500 -0.065 0.000 1.172 196 K HN 0.422 nan 8.250 nan 0.000 0.547 197 R N 0.544 121.022 120.500 -0.038 0.000 2.575 197 R HA 0.561 4.901 4.340 -0.000 0.000 0.293 197 R C -1.022 175.344 176.300 0.109 0.000 0.983 197 R CA -0.368 55.738 56.100 0.009 0.000 0.887 197 R CB 2.080 32.395 30.300 0.024 0.000 1.184 197 R HN -0.078 nan 8.270 nan 0.000 0.445 198 I N 1.960 122.519 120.570 -0.018 0.000 2.533 198 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 198 I C -0.914 175.180 176.117 -0.038 0.000 1.056 198 I CA -0.574 60.666 61.300 -0.100 0.000 1.057 198 I CB 2.417 40.288 38.000 -0.215 0.000 1.240 198 I HN 0.468 nan 8.210 nan 0.000 0.423 199 Q N 5.548 125.230 119.800 -0.197 0.000 2.337 199 Q HA 0.546 4.886 4.340 -0.000 0.000 0.270 199 Q C -1.840 173.976 176.000 -0.306 0.000 1.043 199 Q CA -0.592 55.156 55.803 -0.092 0.000 0.794 199 Q CB 2.019 30.775 28.738 0.030 0.000 1.281 199 Q HN 0.446 nan 8.270 nan 0.000 0.446 200 F N 1.961 121.959 119.950 0.079 0.000 2.399 200 F HA 0.481 5.008 4.527 -0.000 0.000 0.334 200 F C -0.228 175.569 175.800 -0.004 0.000 1.097 200 F CA -0.664 57.341 58.000 0.007 0.000 1.076 200 F CB 1.638 40.676 39.000 0.063 0.000 1.162 200 F HN 0.216 nan 8.300 nan 0.000 0.495 201 V N 3.374 123.315 119.914 0.044 0.000 2.384 201 V HA 0.345 4.465 4.120 -0.000 0.000 0.287 201 V C -0.461 175.564 176.094 -0.115 0.000 1.020 201 V CA -0.785 61.525 62.300 0.017 0.000 0.850 201 V CB 1.071 32.884 31.823 -0.017 0.000 0.987 201 V HN 0.651 nan 8.190 nan 0.000 0.436 202 H N 5.264 124.389 119.070 0.092 0.000 2.505 202 H HA 0.288 4.844 4.556 -0.000 0.000 0.338 202 H C -2.011 173.366 175.328 0.082 0.000 1.057 202 H CA -1.718 54.379 56.048 0.082 0.000 1.202 202 H CB 2.641 32.444 29.762 0.068 0.000 1.466 202 H HN 0.323 nan 8.280 nan 0.000 0.499 203 P HA -0.124 nan 4.420 nan 0.000 0.214 203 P C 0.210 177.678 177.300 0.281 0.000 1.163 203 P CA 1.659 64.916 63.100 0.261 0.000 0.889 203 P CB 0.494 32.344 31.700 0.250 0.000 0.790 204 R N -2.352 118.276 120.500 0.214 0.000 2.930 204 R HA 0.330 4.670 4.340 -0.000 0.000 0.257 204 R C 1.420 177.788 176.300 0.112 0.000 1.107 204 R CA -0.116 56.081 56.100 0.162 0.000 0.999 204 R CB 0.682 31.061 30.300 0.131 0.000 1.209 204 R HN -0.130 nan 8.270 nan 0.000 0.486 205 S N -0.580 115.157 115.700 0.062 0.000 2.481 205 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 205 S C 0.902 175.487 174.600 -0.025 0.000 0.996 205 S CA 1.290 59.490 58.200 0.000 0.000 0.942 205 S CB -0.129 63.071 63.200 -0.000 0.000 0.768 205 S HN 0.753 nan 8.310 nan 0.000 0.520 206 D N 0.181 120.588 120.400 0.012 0.000 2.368 206 D HA 0.213 4.853 4.640 -0.000 0.000 0.218 206 D C 0.393 176.709 176.300 0.025 0.000 1.112 206 D CA -0.311 53.692 54.000 0.005 0.000 0.834 206 D CB -0.071 40.734 40.800 0.009 0.000 0.953 206 D HN 0.241 nan 8.370 nan 0.000 0.505 207 R N 0.505 121.041 120.500 0.061 0.000 2.832 207 R HA 0.344 4.684 4.340 -0.000 0.000 0.271 207 R C 0.094 176.503 176.300 0.181 0.000 0.996 207 R CA -0.870 55.287 56.100 0.096 0.000 0.977 207 R CB 1.861 32.223 30.300 0.102 0.000 1.168 207 R HN 0.159 nan 8.270 nan 0.000 0.482 208 E N 1.447 121.734 120.200 0.145 0.000 2.391 208 E HA 0.374 4.724 4.350 -0.000 0.000 0.255 208 E C -0.788 175.893 176.600 0.136 0.000 1.187 208 E CA -0.768 55.735 56.400 0.171 0.000 0.941 208 E CB 0.704 30.442 29.700 0.062 0.000 1.010 208 E HN 0.519 nan 8.360 nan 0.000 0.458 209 A N 1.900 124.669 122.820 -0.085 0.000 2.401 209 A HA 0.096 4.416 4.320 -0.000 0.000 0.259 209 A C 0.346 177.867 177.584 -0.106 0.000 1.103 209 A CA -0.325 51.484 52.037 -0.379 0.000 0.789 209 A CB 0.028 18.723 19.000 -0.508 0.000 1.035 209 A HN 0.789 nan 8.150 nan 0.000 0.491 210 N N 0.620 119.273 118.700 -0.078 0.000 2.227 210 N HA 0.094 4.833 4.740 -0.000 0.000 0.196 210 N C -0.289 175.201 175.510 -0.033 0.000 1.142 210 N CA 0.396 53.428 53.050 -0.030 0.000 0.887 210 N CB 0.536 39.022 38.487 -0.001 0.000 1.022 210 N HN 0.352 nan 8.380 nan 0.000 0.500 211 T N 0.403 114.934 114.554 -0.038 0.000 2.912 211 T HA 0.502 4.852 4.350 -0.000 0.000 0.299 211 T C -1.523 173.142 174.700 -0.059 0.000 1.052 211 T CA -0.601 61.472 62.100 -0.044 0.000 0.996 211 T CB 2.754 71.597 68.868 -0.041 0.000 1.070 211 T HN -0.076 nan 8.240 nan 0.000 0.465 212 V N 4.576 124.427 119.914 -0.104 0.000 2.656 212 V HA 0.658 4.778 4.120 -0.000 0.000 0.307 212 V C -1.333 174.582 176.094 -0.298 0.000 1.051 212 V CA -0.925 61.212 62.300 -0.271 0.000 0.893 212 V CB 1.400 32.990 31.823 -0.388 0.000 0.999 212 V HN 0.759 nan 8.190 nan 0.000 0.426 213 L N 6.733 127.671 121.223 -0.475 0.000 2.295 213 L HA 0.728 5.068 4.340 -0.000 0.000 0.285 213 L C -0.687 175.768 176.870 -0.691 0.000 1.035 213 L CA -0.710 53.694 54.840 -0.728 0.000 0.806 213 L CB 1.694 42.961 42.059 -1.319 0.000 1.214 213 L HN 0.354 nan 8.230 nan 0.000 0.426 214 V N 2.058 121.749 119.914 -0.372 0.000 2.656 214 V HA 0.394 4.514 4.120 -0.000 0.000 0.307 214 V C -0.409 175.855 176.094 0.283 0.000 1.051 214 V CA -0.669 61.614 62.300 -0.029 0.000 0.893 214 V CB 2.171 33.988 31.823 -0.010 0.000 0.999 214 V HN 0.763 nan 8.190 nan 0.000 0.426 215 E N 2.073 122.497 120.200 0.372 0.000 2.171 215 E HA 0.676 5.026 4.350 -0.000 0.000 0.271 215 E C -0.415 176.265 176.600 0.133 0.000 0.916 215 E CA -0.526 56.051 56.400 0.297 0.000 0.774 215 E CB 2.006 31.822 29.700 0.193 0.000 1.128 215 E HN 0.891 nan 8.360 nan 0.000 0.403 216 G N 3.877 112.748 108.800 0.119 0.000 2.544 216 G HA2 0.493 4.453 3.960 -0.000 0.000 0.313 216 G HA3 0.493 4.453 3.960 -0.000 0.000 0.313 216 G C -0.940 173.989 174.900 0.049 0.000 1.316 216 G CA -0.535 44.602 45.100 0.061 0.000 0.944 216 G HN 0.374 nan 8.290 nan 0.000 0.489 217 I N 1.290 121.872 120.570 0.019 0.000 2.365 217 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 217 I C 0.529 176.656 176.117 0.017 0.000 1.004 217 I CA -1.133 60.174 61.300 0.010 0.000 1.311 217 I CB 1.739 39.731 38.000 -0.013 0.000 1.401 217 I HN 0.378 nan 8.210 nan 0.000 0.491 218 K N 5.439 125.853 120.400 0.023 0.000 2.412 218 K HA 0.083 4.403 4.320 -0.000 0.000 0.284 218 K C 0.118 176.727 176.600 0.015 0.000 1.046 218 K CA 0.476 56.779 56.287 0.026 0.000 0.999 218 K CB 0.020 32.538 32.500 0.031 0.000 0.941 218 K HN 0.565 nan 8.250 nan 0.000 0.474 219 D N 2.108 122.516 120.400 0.015 0.000 2.983 219 D HA -0.169 4.471 4.640 -0.000 0.000 0.225 219 D C 0.211 176.511 176.300 -0.000 0.000 1.174 219 D CA 1.465 55.469 54.000 0.007 0.000 0.831 219 D CB -1.304 39.500 40.800 0.006 0.000 1.104 219 D HN 0.765 nan 8.370 nan 0.000 0.421 220 G N -0.124 108.675 108.800 -0.002 0.000 2.636 220 G HA2 0.261 4.221 3.960 -0.000 0.000 0.246 220 G HA3 0.261 4.221 3.960 -0.000 0.000 0.246 220 G C 0.432 175.326 174.900 -0.011 0.000 1.216 220 G CA -0.277 44.817 45.100 -0.010 0.000 0.854 220 G HN -0.114 nan 8.290 nan 0.000 0.572 221 K N 0.942 121.333 120.400 -0.015 0.000 2.143 221 K HA 0.360 4.680 4.320 -0.000 0.000 0.272 221 K C -2.235 174.357 176.600 -0.014 0.000 1.001 221 K CA -1.905 54.374 56.287 -0.013 0.000 0.915 221 K CB 1.557 34.048 32.500 -0.014 0.000 1.047 221 K HN 0.166 nan 8.250 nan 0.000 0.458 222 P HA 0.204 nan 4.420 nan 0.000 0.269 222 P C -0.614 176.683 177.300 -0.005 0.000 1.209 222 P CA 0.091 63.189 63.100 -0.004 0.000 0.776 222 P CB 0.602 32.304 31.700 0.003 0.000 0.876 223 G N 0.416 109.213 108.800 -0.006 0.000 2.414 223 G HA2 0.220 4.180 3.960 -0.000 0.000 0.213 223 G HA3 0.220 4.180 3.960 -0.000 0.000 0.213 223 G C -1.451 173.427 174.900 -0.037 0.000 1.444 223 G CA -0.743 44.353 45.100 -0.007 0.000 1.076 223 G HN 0.354 nan 8.290 nan 0.000 0.638 224 V N 2.351 122.237 119.914 -0.047 0.000 2.483 224 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 224 V C 0.403 176.383 176.094 -0.190 0.000 1.035 224 V CA -0.729 61.465 62.300 -0.177 0.000 0.896 224 V CB 1.927 33.554 31.823 -0.327 0.000 0.986 224 V HN 0.658 nan 8.190 nan 0.000 0.447 225 K N 3.449 123.715 120.400 -0.224 0.000 2.235 225 K HA 0.495 4.815 4.320 -0.000 0.000 0.266 225 K C -1.508 174.963 176.600 -0.215 0.000 0.980 225 K CA -0.465 55.752 56.287 -0.117 0.000 0.849 225 K CB 1.343 33.816 32.500 -0.044 0.000 1.098 225 K HN 0.579 nan 8.250 nan 0.000 0.445 226 Y N 2.068 122.433 120.300 0.109 0.000 2.535 226 Y HA 0.113 4.663 4.550 -0.000 0.000 0.349 226 Y C 0.487 176.479 175.900 0.152 0.000 0.992 226 Y CA -0.754 57.438 58.100 0.153 0.000 1.248 226 Y CB 0.485 39.063 38.460 0.196 0.000 1.124 226 Y HN 0.229 nan 8.280 nan 0.000 0.520 227 V N 5.884 125.934 119.914 0.226 0.000 2.963 227 V HA 0.043 4.163 4.120 -0.000 0.000 0.306 227 V C -1.848 174.379 176.094 0.223 0.000 1.077 227 V CA -1.683 60.737 62.300 0.201 0.000 1.124 227 V CB 0.547 32.498 31.823 0.214 0.000 0.987 227 V HN 0.548 nan 8.190 nan 0.000 0.487 228 P HA 0.116 nan 4.420 nan 0.000 0.263 228 P C -2.415 174.994 177.300 0.181 0.000 1.195 228 P CA -0.596 62.600 63.100 0.159 0.000 0.762 228 P CB -0.133 31.637 31.700 0.117 0.000 0.799 229 P HA 0.058 nan 4.420 nan 0.000 0.274 229 P C -0.824 176.587 177.300 0.184 0.000 1.246 229 P CA 0.047 63.300 63.100 0.255 0.000 0.795 229 P CB 0.701 32.596 31.700 0.326 0.000 1.006 230 V N 2.966 122.991 119.914 0.184 0.000 2.398 230 V HA 0.267 4.387 4.120 -0.000 0.000 0.286 230 V C 0.456 176.629 176.094 0.132 0.000 1.026 230 V CA -0.612 61.756 62.300 0.114 0.000 0.868 230 V CB 1.128 32.989 31.823 0.062 0.000 0.982 230 V HN 0.354 nan 8.190 nan 0.000 0.443 231 I N 5.523 126.145 120.570 0.088 0.000 2.330 231 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 231 I C 0.929 177.058 176.117 0.021 0.000 1.001 231 I CA 0.009 61.360 61.300 0.084 0.000 1.193 231 I CB 1.431 39.473 38.000 0.070 0.000 1.345 231 I HN 0.347 nan 8.210 nan 0.000 0.461 232 V N 6.833 126.733 119.914 -0.023 0.000 2.300 232 V HA -0.096 4.023 4.120 -0.000 0.000 0.241 232 V C 0.157 176.098 176.094 -0.255 0.000 1.034 232 V CA 1.296 63.461 62.300 -0.224 0.000 1.021 232 V CB -0.349 31.228 31.823 -0.410 0.000 0.662 232 V HN 0.544 nan 8.190 nan 0.000 0.458 233 Y N 0.683 121.065 120.300 0.137 0.000 2.446 233 Y HA 0.536 5.086 4.550 -0.000 0.000 0.338 233 Y C 0.034 175.978 175.900 0.073 0.000 1.055 233 Y CA -2.010 56.154 58.100 0.106 0.000 1.101 233 Y CB 0.576 39.071 38.460 0.057 0.000 1.221 233 Y HN 0.296 nan 8.280 nan 0.000 0.460 234 D N -0.242 120.286 120.400 0.213 0.000 2.432 234 D HA 0.045 4.685 4.640 -0.000 0.000 0.258 234 D C 1.014 177.375 176.300 0.102 0.000 1.146 234 D CA -0.595 53.482 54.000 0.129 0.000 1.015 234 D CB 0.445 41.303 40.800 0.097 0.000 1.107 234 D HN 0.734 nan 8.370 nan 0.000 0.529 235 E N -0.149 120.091 120.200 0.067 0.000 2.284 235 E HA -0.241 4.108 4.350 -0.000 0.000 0.200 235 E C 1.599 178.216 176.600 0.029 0.000 1.008 235 E CA 1.177 57.602 56.400 0.043 0.000 0.829 235 E CB -0.404 29.315 29.700 0.031 0.000 0.744 235 E HN 0.545 nan 8.360 nan 0.000 0.491 236 L N -0.661 120.582 121.223 0.033 0.000 2.307 236 L HA 0.187 4.527 4.340 -0.000 0.000 0.211 236 L C 1.962 178.831 176.870 -0.001 0.000 1.099 236 L CA 0.842 55.691 54.840 0.016 0.000 0.816 236 L CB 0.264 42.335 42.059 0.021 0.000 0.952 236 L HN 0.479 nan 8.230 nan 0.000 0.455 237 G N -1.790 107.016 108.800 0.010 0.000 2.624 237 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.190 237 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.190 237 G C 0.245 175.137 174.900 -0.014 0.000 1.008 237 G CA -0.560 44.511 45.100 -0.047 0.000 0.731 237 G HN 0.085 nan 8.290 nan 0.000 0.478 238 E N -0.144 120.084 120.200 0.047 0.000 2.267 238 E HA 0.539 4.889 4.350 -0.000 0.000 0.258 238 E C -0.223 176.482 176.600 0.174 0.000 1.074 238 E CA -0.797 55.632 56.400 0.048 0.000 0.915 238 E CB 0.646 30.350 29.700 0.005 0.000 1.186 238 E HN 0.324 nan 8.360 nan 0.000 0.439 239 Y N 0.388 120.803 120.300 0.192 0.000 2.683 239 Y HA -0.048 4.501 4.550 -0.000 0.000 0.340 239 Y C 1.356 177.285 175.900 0.048 0.000 1.245 239 Y CA 0.076 58.216 58.100 0.067 0.000 1.485 239 Y CB 0.382 38.858 38.460 0.026 0.000 1.328 239 Y HN 0.201 nan 8.280 nan 0.000 0.603 240 T N 4.791 119.452 114.554 0.179 0.000 2.813 240 T HA 0.017 4.367 4.350 -0.000 0.000 0.297 240 T C -1.559 173.189 174.700 0.080 0.000 1.036 240 T CA -1.226 60.934 62.100 0.100 0.000 1.044 240 T CB 0.757 69.654 68.868 0.049 0.000 0.993 240 T HN 0.457 nan 8.240 nan 0.000 0.535 241 P HA -0.049 nan 4.420 nan 0.000 0.217 241 P C 1.723 179.035 177.300 0.021 0.000 1.150 241 P CA 0.559 63.693 63.100 0.056 0.000 0.832 241 P CB -0.140 31.590 31.700 0.051 0.000 0.787 242 V N -0.518 119.400 119.914 0.007 0.000 2.324 242 V HA -0.243 3.876 4.120 -0.000 0.000 0.250 242 V C 2.311 178.365 176.094 -0.067 0.000 1.060 242 V CA 1.726 64.015 62.300 -0.018 0.000 1.042 242 V CB -1.141 30.677 31.823 -0.008 0.000 0.650 242 V HN 0.012 nan 8.190 nan 0.000 0.450 243 I N -0.414 120.093 120.570 -0.105 0.000 2.353 243 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 243 I C 2.310 178.230 176.117 -0.327 0.000 1.119 243 I CA 1.276 62.433 61.300 -0.238 0.000 1.417 243 I CB -0.608 37.191 38.000 -0.335 0.000 1.078 243 I HN 0.217 nan 8.210 nan 0.000 0.421 244 K N 0.088 120.369 120.400 -0.199 0.000 2.044 244 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 244 K C 2.142 178.656 176.600 -0.144 0.000 1.049 244 K CA 1.724 57.911 56.287 -0.166 0.000 0.927 244 K CB -0.248 32.346 32.500 0.158 0.000 0.713 244 K HN 0.326 nan 8.250 nan 0.000 0.443 245 E N 0.787 120.954 120.200 -0.056 0.000 2.077 245 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 245 E C 1.898 178.450 176.600 -0.080 0.000 0.989 245 E CA 1.084 57.469 56.400 -0.026 0.000 0.800 245 E CB 0.097 29.792 29.700 -0.010 0.000 0.746 245 E HN 0.213 nan 8.360 nan 0.000 0.452 246 I N 0.829 121.318 120.570 -0.134 0.000 2.361 246 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 246 I C 2.361 178.364 176.117 -0.191 0.000 1.133 246 I CA 1.075 62.288 61.300 -0.145 0.000 1.413 246 I CB -0.689 37.218 38.000 -0.155 0.000 1.073 246 I HN 0.231 nan 8.210 nan 0.000 0.424 247 L N -1.192 119.821 121.223 -0.349 0.000 2.416 247 L HA -0.071 4.269 4.340 -0.000 0.000 0.216 247 L C 1.671 178.370 176.870 -0.285 0.000 1.098 247 L CA 0.613 55.183 54.840 -0.450 0.000 0.840 247 L CB -0.102 41.447 42.059 -0.849 0.000 0.981 247 L HN 0.157 nan 8.230 nan 0.000 0.462 248 Y N -0.670 119.629 120.300 -0.001 0.000 2.471 248 Y HA 0.489 5.039 4.550 -0.000 0.000 0.249 248 Y C 1.292 177.197 175.900 0.008 0.000 1.116 248 Y CA -0.324 57.785 58.100 0.014 0.000 1.240 248 Y CB -0.102 38.370 38.460 0.020 0.000 1.251 248 Y HN 0.074 nan 8.280 nan 0.000 0.527 249 G N 0.000 108.862 108.800 0.104 0.000 5.446 249 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 249 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 249 G CA 0.000 45.137 45.100 0.061 0.000 0.502 249 G HN 0.000 nan 8.290 nan 0.000 0.925