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 3jr2_1_D DATA FIRST_RESID 3 DATA SEQUENCE KPXIQIALDQ TNLTDAVAVA SNVASYVDVI EVGTILAFAE GXKAVSTLRH DATA SEQUENCE NHPNHILVCD XKTTDGGAIL SRXAFEAGAD WITVSAAAHI ATIAACKKVA DATA SEQUENCE DELNGEIQIE IYGNWTXQDA KAWVDLGITQ AIYHRSRDAE LAGIGWTTDD DATA SEQUENCE LDKXRQLSAL GIELSITGGI VPEDIYLFEG IKTKTFIAGR ALAGAEGQQT DATA SEQUENCE AAALREQIDR FW 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.515 176.600 -0.141 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 3 K CB 0.000 32.531 32.500 0.052 0.000 1.064 7 Q N 6.178 126.014 119.800 0.059 0.000 2.340 7 Q HA 0.684 5.023 4.340 -0.001 0.000 0.268 7 Q C -1.771 174.245 176.000 0.027 0.000 1.031 7 Q CA -0.707 55.114 55.803 0.029 0.000 0.804 7 Q CB 2.985 31.747 28.738 0.039 0.000 1.286 7 Q HN 0.690 nan 8.270 nan 0.000 0.448 8 I N 2.958 123.521 120.570 -0.012 0.000 2.336 8 I HA 0.605 4.774 4.170 -0.001 0.000 0.292 8 I C -0.908 175.196 176.117 -0.022 0.000 0.991 8 I CA -0.547 60.743 61.300 -0.017 0.000 1.227 8 I CB 1.135 39.097 38.000 -0.063 0.000 1.366 8 I HN 0.814 nan 8.210 nan 0.000 0.466 9 A N 8.503 131.326 122.820 0.005 0.000 2.269 9 A HA 0.532 4.851 4.320 -0.001 0.000 0.302 9 A C -0.620 176.964 177.584 0.001 0.000 1.266 9 A CA -0.518 51.524 52.037 0.009 0.000 0.894 9 A CB 0.171 19.194 19.000 0.038 0.000 1.147 9 A HN 0.767 nan 8.150 nan 0.000 0.537 10 L N 2.914 124.129 121.223 -0.015 0.000 2.282 10 L HA 0.285 4.624 4.340 -0.001 0.000 0.287 10 L C -0.423 176.446 176.870 -0.002 0.000 1.075 10 L CA -0.089 54.742 54.840 -0.015 0.000 0.839 10 L CB 0.794 42.833 42.059 -0.033 0.000 1.219 10 L HN 0.724 nan 8.230 nan 0.000 0.434 11 D N 1.236 121.643 120.400 0.011 0.000 2.559 11 D HA 0.112 4.752 4.640 -0.001 0.000 0.234 11 D C 0.058 176.370 176.300 0.020 0.000 1.226 11 D CA -0.310 53.702 54.000 0.019 0.000 0.830 11 D CB 0.501 41.321 40.800 0.033 0.000 1.028 11 D HN 0.446 nan 8.370 nan 0.000 0.492 12 Q N -0.084 119.723 119.800 0.013 0.000 2.432 12 Q HA 0.119 4.458 4.340 -0.001 0.000 0.264 12 Q C 1.454 177.464 176.000 0.017 0.000 1.035 12 Q CA 0.367 56.178 55.803 0.014 0.000 0.908 12 Q CB 0.603 29.346 28.738 0.008 0.000 1.280 12 Q HN 0.180 nan 8.270 nan 0.000 0.455 13 T N -2.152 112.413 114.554 0.019 0.000 3.129 13 T HA 0.099 4.448 4.350 -0.001 0.000 0.251 13 T C 0.131 174.842 174.700 0.019 0.000 1.117 13 T CA -0.096 62.018 62.100 0.023 0.000 1.034 13 T CB -0.398 68.483 68.868 0.021 0.000 0.968 13 T HN 0.652 nan 8.240 nan 0.000 0.526 14 N N -0.123 118.585 118.700 0.013 0.000 2.396 14 N HA 0.207 4.947 4.740 -0.001 0.000 0.275 14 N C 0.081 175.595 175.510 0.006 0.000 1.218 14 N CA -0.804 52.252 53.050 0.010 0.000 0.812 14 N CB 1.826 40.318 38.487 0.009 0.000 1.592 14 N HN -0.040 nan 8.380 nan 0.000 0.480 15 L N 1.580 122.805 121.223 0.004 0.000 2.109 15 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 15 L C 2.040 178.911 176.870 0.003 0.000 1.086 15 L CA 2.062 56.903 54.840 0.001 0.000 0.760 15 L CB -0.986 41.073 42.059 -0.001 0.000 0.910 15 L HN 0.789 nan 8.230 nan 0.000 0.437 16 T N -0.268 114.288 114.554 0.003 0.000 2.720 16 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 16 T C 1.417 176.120 174.700 0.006 0.000 1.037 16 T CA 1.707 63.810 62.100 0.004 0.000 1.144 16 T CB -0.296 68.574 68.868 0.003 0.000 0.864 16 T HN 0.376 nan 8.240 nan 0.000 0.444 17 D N 1.203 121.606 120.400 0.006 0.000 2.117 17 D HA 0.038 4.677 4.640 -0.001 0.000 0.198 17 D C 2.368 178.670 176.300 0.004 0.000 0.982 17 D CA 1.171 55.175 54.000 0.006 0.000 0.828 17 D CB -0.609 40.195 40.800 0.008 0.000 0.967 17 D HN 0.387 nan 8.370 nan 0.000 0.464 18 A N 0.672 123.493 122.820 0.002 0.000 1.883 18 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 18 A C 2.507 180.090 177.584 -0.002 0.000 1.186 18 A CA 1.450 53.484 52.037 -0.005 0.000 0.624 18 A CB -0.912 18.084 19.000 -0.006 0.000 0.822 18 A HN 0.149 nan 8.150 nan 0.000 0.444 19 V N -0.190 119.731 119.914 0.011 0.000 2.392 19 V HA -0.280 3.840 4.120 -0.001 0.000 0.249 19 V C 3.018 179.131 176.094 0.032 0.000 1.059 19 V CA 2.014 64.332 62.300 0.031 0.000 1.051 19 V CB -1.169 30.667 31.823 0.022 0.000 0.658 19 V HN 0.643 nan 8.190 nan 0.000 0.455 20 A N -0.529 122.300 122.820 0.015 0.000 1.898 20 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 20 A C 2.381 179.967 177.584 0.002 0.000 1.181 20 A CA 1.888 53.933 52.037 0.013 0.000 0.620 20 A CB -0.547 18.460 19.000 0.011 0.000 0.819 20 A HN 0.333 nan 8.150 nan 0.000 0.442 21 V N -0.156 119.753 119.914 -0.009 0.000 2.307 21 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 21 V C 3.076 179.121 176.094 -0.081 0.000 1.045 21 V CA 1.928 64.211 62.300 -0.029 0.000 1.024 21 V CB -1.197 30.611 31.823 -0.024 0.000 0.651 21 V HN 0.600 nan 8.190 nan 0.000 0.449 22 A N -0.815 121.949 122.820 -0.094 0.000 1.902 22 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 22 A C 2.549 180.003 177.584 -0.218 0.000 1.181 22 A CA 2.244 54.146 52.037 -0.224 0.000 0.623 22 A CB -0.861 18.023 19.000 -0.193 0.000 0.818 22 A HN 0.469 nan 8.150 nan 0.000 0.443 23 S N -0.049 115.665 115.700 0.025 0.000 2.370 23 S HA -0.196 4.273 4.470 -0.001 0.000 0.226 23 S C 1.931 176.519 174.600 -0.020 0.000 1.033 23 S CA 1.744 59.993 58.200 0.083 0.000 1.011 23 S CB -0.519 62.723 63.200 0.069 0.000 0.852 23 S HN 0.650 nan 8.310 nan 0.000 0.457 24 N N 0.666 119.336 118.700 -0.050 0.000 2.331 24 N HA -0.029 4.710 4.740 -0.001 0.000 0.180 24 N C 1.532 176.952 175.510 -0.150 0.000 1.019 24 N CA 1.480 54.509 53.050 -0.035 0.000 0.881 24 N CB -0.061 38.436 38.487 0.016 0.000 0.972 24 N HN 0.551 nan 8.380 nan 0.000 0.435 25 V N -2.955 116.738 119.914 -0.368 0.000 3.643 25 V HA 0.465 4.585 4.120 -0.001 0.000 0.280 25 V C 1.863 177.402 176.094 -0.925 0.000 1.351 25 V CA 0.580 62.311 62.300 -0.949 0.000 1.073 25 V CB -0.129 31.294 31.823 -0.665 0.000 0.863 25 V HN 0.043 nan 8.190 nan 0.000 0.436 26 A N 2.169 124.662 122.820 -0.544 0.000 1.978 26 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 26 A C 2.467 179.983 177.584 -0.113 0.000 1.170 26 A CA 2.378 54.137 52.037 -0.463 0.000 0.636 26 A CB -0.846 17.859 19.000 -0.492 0.000 0.810 26 A HN 1.039 nan 8.150 nan 0.000 0.448 27 S N -1.055 114.572 115.700 -0.121 0.000 2.522 27 S HA -0.061 4.409 4.470 -0.001 0.000 0.227 27 S C 1.286 175.941 174.600 0.092 0.000 0.986 27 S CA 0.876 59.098 58.200 0.036 0.000 0.929 27 S CB -0.622 62.621 63.200 0.071 0.000 0.769 27 S HN 0.930 nan 8.310 nan 0.000 0.529 28 Y N 0.740 121.067 120.300 0.044 0.000 2.557 28 Y HA 0.672 5.221 4.550 -0.001 0.000 0.247 28 Y C 0.070 175.989 175.900 0.031 0.000 1.164 28 Y CA -1.037 57.080 58.100 0.028 0.000 1.218 28 Y CB -0.422 38.048 38.460 0.016 0.000 1.210 28 Y HN 0.234 nan 8.280 nan 0.000 0.529 29 V N -2.662 117.264 119.914 0.019 0.000 2.864 29 V HA 0.513 4.632 4.120 -0.001 0.000 0.314 29 V C -0.086 176.057 176.094 0.081 0.000 1.073 29 V CA -0.638 61.688 62.300 0.044 0.000 0.956 29 V CB 2.412 34.201 31.823 -0.056 0.000 1.023 29 V HN 0.108 nan 8.190 nan 0.000 0.435 30 D N 1.597 122.021 120.400 0.039 0.000 2.301 30 D HA 0.170 4.809 4.640 -0.001 0.000 0.206 30 D C 0.328 176.625 176.300 -0.006 0.000 0.979 30 D CA 1.115 55.100 54.000 -0.026 0.000 0.874 30 D CB 1.205 41.982 40.800 -0.038 0.000 0.968 30 D HN 0.442 nan 8.370 nan 0.000 0.510 31 V N 1.669 121.586 119.914 0.004 0.000 2.686 31 V HA 0.376 4.495 4.120 -0.001 0.000 0.306 31 V C -0.384 175.661 176.094 -0.082 0.000 1.065 31 V CA -0.728 61.515 62.300 -0.095 0.000 0.894 31 V CB 2.800 34.527 31.823 -0.160 0.000 1.004 31 V HN -0.107 nan 8.190 nan 0.000 0.424 32 I N 3.633 124.126 120.570 -0.129 0.000 2.406 32 I HA 0.502 4.671 4.170 -0.001 0.000 0.290 32 I C -0.158 175.889 176.117 -0.117 0.000 0.999 32 I CA -0.296 60.904 61.300 -0.166 0.000 1.124 32 I CB 1.862 39.693 38.000 -0.283 0.000 1.289 32 I HN 0.714 nan 8.210 nan 0.000 0.441 33 E N 6.372 126.523 120.200 -0.082 0.000 2.176 33 E HA 0.377 4.726 4.350 -0.001 0.000 0.267 33 E C -1.464 175.108 176.600 -0.046 0.000 0.893 33 E CA -0.699 55.672 56.400 -0.048 0.000 0.761 33 E CB 2.097 31.791 29.700 -0.011 0.000 1.133 33 E HN 0.336 nan 8.360 nan 0.000 0.409 34 V N 4.732 124.617 119.914 -0.049 0.000 2.387 34 V HA 0.244 4.363 4.120 -0.001 0.000 0.260 34 V C 0.958 177.021 176.094 -0.051 0.000 1.054 34 V CA 0.093 62.362 62.300 -0.052 0.000 0.967 34 V CB 0.517 32.302 31.823 -0.063 0.000 1.036 34 V HN 0.740 nan 8.190 nan 0.000 0.481 35 G N 3.669 112.449 108.800 -0.034 0.000 2.606 35 G HA2 0.252 4.211 3.960 -0.001 0.000 0.252 35 G HA3 0.252 4.211 3.960 -0.001 0.000 0.252 35 G C 1.061 175.930 174.900 -0.050 0.000 1.206 35 G CA 0.157 45.244 45.100 -0.020 0.000 0.861 35 G HN 0.644 nan 8.290 nan 0.000 0.561 36 T N 1.228 115.755 114.554 -0.045 0.000 2.720 36 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 36 T C 2.428 177.118 174.700 -0.017 0.000 1.037 36 T CA 1.294 63.337 62.100 -0.095 0.000 1.144 36 T CB -0.198 68.652 68.868 -0.031 0.000 0.864 36 T HN 0.388 nan 8.240 nan 0.000 0.444 37 I N 0.521 121.123 120.570 0.053 0.000 2.226 37 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 37 I C 2.314 178.469 176.117 0.063 0.000 1.100 37 I CA 0.873 62.229 61.300 0.094 0.000 1.374 37 I CB -0.346 37.693 38.000 0.064 0.000 1.057 37 I HN 0.161 nan 8.210 nan 0.000 0.413 38 L N 1.035 122.266 121.223 0.013 0.000 2.056 38 L HA -0.104 4.235 4.340 -0.001 0.000 0.207 38 L C 2.525 179.379 176.870 -0.026 0.000 1.078 38 L CA 2.072 56.911 54.840 -0.002 0.000 0.749 38 L CB -0.820 41.230 42.059 -0.016 0.000 0.901 38 L HN 0.180 nan 8.230 nan 0.000 0.433 39 A N -1.088 121.677 122.820 -0.092 0.000 1.902 39 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 39 A C 2.062 179.546 177.584 -0.167 0.000 1.181 39 A CA 1.835 53.764 52.037 -0.180 0.000 0.623 39 A CB -0.977 17.831 19.000 -0.321 0.000 0.818 39 A HN 0.440 nan 8.150 nan 0.000 0.443 40 F N 0.026 119.959 119.950 -0.027 0.000 2.259 40 F HA 0.061 4.587 4.527 -0.001 0.000 0.298 40 F C 2.715 178.502 175.800 -0.021 0.000 1.088 40 F CA 0.337 58.321 58.000 -0.026 0.000 1.358 40 F CB -0.659 38.324 39.000 -0.029 0.000 1.040 40 F HN 0.258 nan 8.300 nan 0.000 0.505 41 A N -0.403 122.508 122.820 0.152 0.000 1.877 41 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 41 A C 2.030 179.647 177.584 0.054 0.000 1.186 41 A CA 1.854 53.942 52.037 0.084 0.000 0.620 41 A CB -0.302 18.730 19.000 0.053 0.000 0.822 41 A HN 0.289 nan 8.150 nan 0.000 0.443 42 E N -1.805 118.414 120.200 0.033 0.000 2.514 42 E HA 0.324 4.673 4.350 -0.001 0.000 0.215 42 E C 0.986 177.588 176.600 0.003 0.000 0.946 42 E CA 0.593 57.000 56.400 0.013 0.000 1.038 42 E CB 0.439 30.139 29.700 0.000 0.000 1.069 42 E HN 0.714 nan 8.360 nan 0.000 0.503 46 A N 1.341 124.146 122.820 -0.024 0.000 1.933 46 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 46 A C 1.912 179.483 177.584 -0.021 0.000 1.175 46 A CA 1.825 53.849 52.037 -0.022 0.000 0.628 46 A CB -0.448 18.535 19.000 -0.029 0.000 0.814 46 A HN 0.102 nan 8.150 nan 0.000 0.444 47 V N 0.979 120.874 119.914 -0.032 0.000 2.270 47 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 47 V C 2.984 179.074 176.094 -0.006 0.000 1.043 47 V CA 2.383 64.666 62.300 -0.028 0.000 1.014 47 V CB -1.120 30.675 31.823 -0.045 0.000 0.645 47 V HN 0.777 nan 8.190 nan 0.000 0.447 48 S N -0.415 115.282 115.700 -0.005 0.000 2.382 48 S HA -0.219 4.251 4.470 -0.001 0.000 0.228 48 S C 1.932 176.546 174.600 0.024 0.000 1.027 48 S CA 1.874 60.079 58.200 0.009 0.000 0.991 48 S CB -0.871 62.327 63.200 -0.003 0.000 0.823 48 S HN 0.571 nan 8.310 nan 0.000 0.469 49 T N 2.998 117.559 114.554 0.011 0.000 2.708 49 T HA 0.106 4.455 4.350 -0.001 0.000 0.266 49 T C 1.731 176.457 174.700 0.043 0.000 1.037 49 T CA 1.529 63.641 62.100 0.020 0.000 1.146 49 T CB -0.533 68.336 68.868 0.001 0.000 0.865 49 T HN 0.298 nan 8.240 nan 0.000 0.435 50 L N 0.544 121.787 121.223 0.034 0.000 2.156 50 L HA 0.009 4.349 4.340 -0.001 0.000 0.208 50 L C 2.723 179.624 176.870 0.051 0.000 1.095 50 L CA 0.857 55.733 54.840 0.060 0.000 0.770 50 L CB -0.387 41.706 42.059 0.056 0.000 0.914 50 L HN 0.091 nan 8.230 nan 0.000 0.439 51 R N -0.058 120.466 120.500 0.040 0.000 2.096 51 R HA -0.270 4.069 4.340 -0.001 0.000 0.240 51 R C 2.341 178.656 176.300 0.025 0.000 1.139 51 R CA 2.095 58.217 56.100 0.037 0.000 0.952 51 R CB -0.645 29.678 30.300 0.040 0.000 0.854 51 R HN 0.442 nan 8.270 nan 0.000 0.436 52 H N -0.133 118.909 119.070 -0.047 0.000 2.357 52 H HA 0.041 4.596 4.556 -0.001 0.000 0.301 52 H C 1.336 176.585 175.328 -0.131 0.000 1.082 52 H CA 2.141 58.149 56.048 -0.067 0.000 1.342 52 H CB -0.151 29.574 29.762 -0.061 0.000 1.389 52 H HN 0.301 nan 8.280 nan 0.000 0.511 53 N N -0.092 118.472 118.700 -0.226 0.000 2.331 53 N HA -0.088 4.651 4.740 -0.001 0.000 0.180 53 N C -0.175 174.824 175.510 -0.852 0.000 1.019 53 N CA 0.930 53.658 53.050 -0.536 0.000 0.881 53 N CB 0.162 38.318 38.487 -0.551 0.000 0.972 53 N HN 0.512 nan 8.380 nan 0.000 0.435 54 H N -0.846 118.161 119.070 -0.106 0.000 2.429 54 H HA 0.211 4.766 4.556 -0.001 0.000 0.231 54 H C -1.712 173.623 175.328 0.010 0.000 1.416 54 H CA -1.279 54.730 56.048 -0.066 0.000 1.443 54 H CB 1.492 31.125 29.762 -0.215 0.000 1.591 54 H HN 0.137 nan 8.280 nan 0.000 0.507 55 P HA -0.088 nan 4.420 nan 0.000 0.225 55 P C 1.108 178.423 177.300 0.026 0.000 1.156 55 P CA 0.797 63.897 63.100 -0.001 0.000 0.787 55 P CB 0.806 32.467 31.700 -0.065 0.000 0.802 56 N N -1.337 117.398 118.700 0.059 0.000 2.422 56 N HA -0.040 4.699 4.740 -0.001 0.000 0.181 56 N C 0.067 175.511 175.510 -0.110 0.000 1.080 56 N CA -0.002 53.025 53.050 -0.038 0.000 0.893 56 N CB 0.040 38.467 38.487 -0.100 0.000 0.973 56 N HN 0.239 nan 8.380 nan 0.000 0.456 57 H N 0.082 119.112 119.070 -0.066 0.000 2.547 57 H HA 0.254 4.809 4.556 -0.001 0.000 0.362 57 H C 0.091 175.312 175.328 -0.178 0.000 1.181 57 H CA -0.065 55.911 56.048 -0.121 0.000 1.376 57 H CB 1.070 30.757 29.762 -0.124 0.000 1.488 57 H HN -0.017 nan 8.280 nan 0.000 0.583 58 I N 2.510 122.970 120.570 -0.183 0.000 2.533 58 I HA -0.021 4.148 4.170 -0.001 0.000 0.284 58 I C -0.428 175.484 176.117 -0.340 0.000 1.109 58 I CA 0.024 61.078 61.300 -0.410 0.000 1.412 58 I CB 0.271 37.805 38.000 -0.776 0.000 1.396 58 I HN 0.168 nan 8.210 nan 0.000 0.543 59 L N 8.580 129.630 121.223 -0.289 0.000 2.313 59 L HA 0.574 4.914 4.340 -0.001 0.000 0.283 59 L C -0.614 176.164 176.870 -0.154 0.000 1.013 59 L CA -0.334 54.405 54.840 -0.168 0.000 0.816 59 L CB 1.623 43.639 42.059 -0.072 0.000 1.236 59 L HN 0.265 nan 8.230 nan 0.000 0.419 60 V N 4.181 124.036 119.914 -0.099 0.000 2.513 60 V HA 0.383 4.502 4.120 -0.001 0.000 0.299 60 V C -0.472 175.608 176.094 -0.025 0.000 1.035 60 V CA -0.672 61.627 62.300 -0.000 0.000 0.889 60 V CB 1.625 33.493 31.823 0.074 0.000 0.988 60 V HN 0.916 nan 8.190 nan 0.000 0.440 61 C N 4.714 123.990 119.300 -0.040 0.000 2.251 61 C HA 0.553 5.012 4.460 -0.001 0.000 0.323 61 C C 0.040 174.973 174.990 -0.095 0.000 1.241 61 C CA -0.500 58.462 59.018 -0.094 0.000 1.601 61 C CB -0.323 27.328 27.740 -0.149 0.000 2.251 61 C HN 0.997 nan 8.230 nan 0.000 0.488 65 T N 1.007 115.514 114.554 -0.077 0.000 2.866 65 T HA -0.027 4.322 4.350 -0.001 0.000 0.293 65 T C 1.128 175.807 174.700 -0.035 0.000 1.005 65 T CA 0.839 62.906 62.100 -0.056 0.000 1.162 65 T CB 0.779 69.608 68.868 -0.064 0.000 0.968 65 T HN 0.178 nan 8.240 nan 0.000 0.530 66 T N 1.625 116.172 114.554 -0.011 0.000 2.987 66 T HA 0.124 4.473 4.350 -0.001 0.000 0.248 66 T C 0.500 175.215 174.700 0.025 0.000 0.997 66 T CA -0.135 61.970 62.100 0.007 0.000 1.013 66 T CB 0.318 69.190 68.868 0.006 0.000 1.077 66 T HN 0.858 nan 8.240 nan 0.000 0.483 67 D N -0.737 119.674 120.400 0.019 0.000 2.579 67 D HA 0.420 5.059 4.640 -0.001 0.000 0.257 67 D C 0.428 176.736 176.300 0.013 0.000 1.176 67 D CA -0.202 53.810 54.000 0.020 0.000 0.914 67 D CB 1.202 42.013 40.800 0.017 0.000 1.431 67 D HN 0.198 nan 8.370 nan 0.000 0.454 68 G N -0.589 108.218 108.800 0.012 0.000 2.221 68 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.265 68 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.265 68 G C 0.983 175.887 174.900 0.007 0.000 1.041 68 G CA 0.894 45.999 45.100 0.009 0.000 0.807 68 G HN 0.920 nan 8.290 nan 0.000 0.502 69 G N 0.430 109.238 108.800 0.013 0.000 2.459 69 G HA2 0.119 4.078 3.960 -0.001 0.000 0.217 69 G HA3 0.119 4.078 3.960 -0.001 0.000 0.217 69 G C 2.040 176.954 174.900 0.023 0.000 1.183 69 G CA 2.544 47.652 45.100 0.014 0.000 0.776 69 G HN 1.628 nan 8.290 nan 0.000 0.552 70 A N 0.509 123.348 122.820 0.032 0.000 1.908 70 A HA 0.020 4.339 4.320 -0.001 0.000 0.218 70 A C 2.438 180.045 177.584 0.038 0.000 1.181 70 A CA 1.482 53.545 52.037 0.043 0.000 0.627 70 A CB -0.339 18.684 19.000 0.038 0.000 0.818 70 A HN 0.412 nan 8.150 nan 0.000 0.445 71 I N -0.700 119.883 120.570 0.022 0.000 2.233 71 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 71 I C 2.378 178.495 176.117 0.001 0.000 1.093 71 I CA 0.891 62.200 61.300 0.015 0.000 1.380 71 I CB -0.315 37.691 38.000 0.010 0.000 1.067 71 I HN 0.262 nan 8.210 nan 0.000 0.413 72 L N -0.092 121.122 121.223 -0.015 0.000 2.046 72 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 72 L C 2.719 179.537 176.870 -0.087 0.000 1.077 72 L CA 1.234 56.043 54.840 -0.051 0.000 0.747 72 L CB -0.544 41.479 42.059 -0.059 0.000 0.896 72 L HN 0.188 nan 8.230 nan 0.000 0.432 73 S N -0.795 114.870 115.700 -0.060 0.000 2.353 73 S HA -0.168 4.301 4.470 -0.001 0.000 0.222 73 S C 1.305 175.899 174.600 -0.011 0.000 1.035 73 S CA 0.727 58.869 58.200 -0.097 0.000 1.025 73 S CB -0.252 63.002 63.200 0.089 0.000 0.902 73 S HN 0.297 nan 8.310 nan 0.000 0.440 77 F N 1.864 121.816 119.950 0.003 0.000 2.146 77 F HA 0.024 4.550 4.527 -0.001 0.000 0.298 77 F C 2.227 178.030 175.800 0.005 0.000 1.096 77 F CA 1.876 59.883 58.000 0.010 0.000 1.275 77 F CB -0.392 38.617 39.000 0.016 0.000 1.008 77 F HN 0.362 nan 8.300 nan 0.000 0.480 78 E N -0.123 120.181 120.200 0.173 0.000 2.153 78 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 78 E C 2.308 178.944 176.600 0.060 0.000 0.988 78 E CA 0.894 57.352 56.400 0.097 0.000 0.811 78 E CB -0.295 29.445 29.700 0.067 0.000 0.746 78 E HN 0.335 nan 8.360 nan 0.000 0.466 79 A N 0.028 122.870 122.820 0.036 0.000 2.121 79 A HA 0.053 4.372 4.320 -0.001 0.000 0.218 79 A C 1.842 179.443 177.584 0.028 0.000 1.154 79 A CA 1.401 53.448 52.037 0.016 0.000 0.679 79 A CB -0.148 18.844 19.000 -0.014 0.000 0.795 79 A HN 0.399 nan 8.150 nan 0.000 0.458 80 G N -2.907 105.925 108.800 0.054 0.000 2.318 80 G HA2 0.244 4.203 3.960 -0.001 0.000 0.172 80 G HA3 0.244 4.203 3.960 -0.001 0.000 0.172 80 G C 0.403 175.348 174.900 0.075 0.000 1.002 80 G CA 0.039 45.176 45.100 0.061 0.000 0.697 80 G HN 1.405 nan 8.290 nan 0.000 0.483 81 A N 0.568 123.431 122.820 0.072 0.000 2.498 81 A HA 0.507 4.826 4.320 -0.001 0.000 0.239 81 A C 1.112 178.838 177.584 0.238 0.000 1.068 81 A CA 1.085 53.165 52.037 0.072 0.000 0.766 81 A CB 0.290 19.259 19.000 -0.051 0.000 1.003 81 A HN 0.193 nan 8.150 nan 0.000 0.497 82 D N 0.259 120.751 120.400 0.155 0.000 2.262 82 D HA 0.036 4.676 4.640 -0.001 0.000 0.212 82 D C -0.387 176.235 176.300 0.538 0.000 0.964 82 D CA 1.019 55.146 54.000 0.211 0.000 0.875 82 D CB 0.179 40.918 40.800 -0.102 0.000 0.996 82 D HN 0.630 nan 8.370 nan 0.000 0.497 83 W N 1.318 122.719 121.300 0.170 0.000 2.819 83 W HA 0.511 5.170 4.660 -0.001 0.000 0.337 83 W C 0.017 176.534 176.519 -0.003 0.000 1.077 83 W CA -1.464 55.960 57.345 0.131 0.000 1.226 83 W CB 0.684 30.170 29.460 0.044 0.000 1.419 83 W HN -0.259 nan 8.180 nan 0.000 0.502 84 I N -0.140 120.527 120.570 0.161 0.000 2.892 84 I HA 0.837 5.006 4.170 -0.001 0.000 0.306 84 I C 0.044 176.139 176.117 -0.037 0.000 1.078 84 I CA -0.954 60.304 61.300 -0.069 0.000 1.032 84 I CB 2.331 40.123 38.000 -0.346 0.000 1.229 84 I HN 0.289 nan 8.210 nan 0.000 0.435 85 T N 1.565 116.077 114.554 -0.070 0.000 2.895 85 T HA 0.765 5.115 4.350 -0.001 0.000 0.283 85 T C -0.543 174.098 174.700 -0.098 0.000 1.014 85 T CA -0.636 61.421 62.100 -0.072 0.000 1.037 85 T CB 1.744 70.588 68.868 -0.039 0.000 1.006 85 T HN 0.515 nan 8.240 nan 0.000 0.468 86 V N 2.298 122.139 119.914 -0.121 0.000 2.638 86 V HA 0.546 4.665 4.120 -0.001 0.000 0.306 86 V C 0.432 176.436 176.094 -0.150 0.000 1.052 86 V CA -1.003 61.219 62.300 -0.129 0.000 0.885 86 V CB 1.928 33.667 31.823 -0.140 0.000 0.999 86 V HN 1.147 nan 8.190 nan 0.000 0.424 87 S N 3.077 118.716 115.700 -0.102 0.000 2.562 87 S HA 0.354 4.823 4.470 -0.001 0.000 0.281 87 S C 1.509 176.044 174.600 -0.109 0.000 1.333 87 S CA 0.210 58.365 58.200 -0.075 0.000 1.052 87 S CB 1.316 64.492 63.200 -0.042 0.000 0.884 87 S HN 1.121 nan 8.310 nan 0.000 0.506 88 A N 4.403 127.160 122.820 -0.105 0.000 2.076 88 A HA 0.023 4.342 4.320 -0.001 0.000 0.220 88 A C 2.152 179.842 177.584 0.176 0.000 1.160 88 A CA 1.835 53.861 52.037 -0.018 0.000 0.653 88 A CB -1.002 18.074 19.000 0.126 0.000 0.801 88 A HN 1.172 nan 8.150 nan 0.000 0.455 89 A N -0.612 122.285 122.820 0.129 0.000 2.169 89 A HA 0.550 4.869 4.320 -0.001 0.000 0.212 89 A C 1.375 179.022 177.584 0.106 0.000 1.153 89 A CA 0.678 52.794 52.037 0.132 0.000 0.756 89 A CB -0.833 18.230 19.000 0.105 0.000 0.813 89 A HN 1.090 nan 8.150 nan 0.000 0.471 90 A N 0.550 123.415 122.820 0.075 0.000 2.565 90 A HA 0.203 4.522 4.320 -0.001 0.000 0.237 90 A C 0.492 178.159 177.584 0.137 0.000 1.053 90 A CA -0.114 51.974 52.037 0.086 0.000 0.755 90 A CB -0.394 18.630 19.000 0.039 0.000 0.980 90 A HN 0.565 nan 8.150 nan 0.000 0.506 91 H N 1.765 120.875 119.070 0.067 0.000 2.972 91 H HA -0.015 4.540 4.556 -0.001 0.000 0.343 91 H C 1.128 176.511 175.328 0.090 0.000 1.054 91 H CA 0.600 56.695 56.048 0.077 0.000 1.412 91 H CB 0.549 30.345 29.762 0.055 0.000 1.385 91 H HN 0.644 nan 8.280 nan 0.000 0.600 92 I N 4.688 125.166 120.570 -0.153 0.000 2.423 92 I HA -0.239 3.930 4.170 -0.001 0.000 0.254 92 I C 2.268 178.491 176.117 0.178 0.000 1.151 92 I CA 1.786 63.109 61.300 0.038 0.000 1.421 92 I CB -0.587 37.394 38.000 -0.031 0.000 1.079 92 I HN 0.722 nan 8.210 nan 0.000 0.431 93 A N -1.114 121.959 122.820 0.422 0.000 1.930 93 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 93 A C 2.330 180.017 177.584 0.172 0.000 1.175 93 A CA 2.154 54.364 52.037 0.287 0.000 0.627 93 A CB -1.200 17.953 19.000 0.255 0.000 0.815 93 A HN 0.431 nan 8.150 nan 0.000 0.443 94 T N 0.487 115.150 114.554 0.182 0.000 2.746 94 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 94 T C 1.780 176.528 174.700 0.079 0.000 1.039 94 T CA 1.559 63.720 62.100 0.102 0.000 1.142 94 T CB -0.413 68.511 68.868 0.094 0.000 0.866 94 T HN 0.433 nan 8.240 nan 0.000 0.444 95 I N 1.331 121.954 120.570 0.087 0.000 2.226 95 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 95 I C 2.929 179.083 176.117 0.061 0.000 1.100 95 I CA 1.086 62.416 61.300 0.050 0.000 1.374 95 I CB -0.495 37.535 38.000 0.051 0.000 1.057 95 I HN 0.189 nan 8.210 nan 0.000 0.413 96 A N 0.834 123.705 122.820 0.085 0.000 1.902 96 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 96 A C 2.563 180.185 177.584 0.063 0.000 1.181 96 A CA 1.896 53.979 52.037 0.075 0.000 0.623 96 A CB -0.846 18.204 19.000 0.082 0.000 0.818 96 A HN 0.435 nan 8.150 nan 0.000 0.443 97 A N -0.778 122.081 122.820 0.064 0.000 1.908 97 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 97 A C 2.332 179.954 177.584 0.064 0.000 1.181 97 A CA 1.770 53.840 52.037 0.056 0.000 0.627 97 A CB -1.385 17.645 19.000 0.050 0.000 0.818 97 A HN 0.626 nan 8.150 nan 0.000 0.445 98 C N -0.747 118.592 119.300 0.065 0.000 2.413 98 C HA -0.094 4.365 4.460 -0.001 0.000 0.276 98 C C 2.708 177.765 174.990 0.111 0.000 1.236 98 C CA 1.583 60.653 59.018 0.086 0.000 1.735 98 C CB -0.899 26.871 27.740 0.050 0.000 2.031 98 C HN 0.697 nan 8.230 nan 0.000 0.474 99 K N 1.716 122.160 120.400 0.073 0.000 2.097 99 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 99 K C 2.032 178.658 176.600 0.043 0.000 1.049 99 K CA 1.604 57.926 56.287 0.058 0.000 0.933 99 K CB -0.432 32.093 32.500 0.043 0.000 0.717 99 K HN 0.533 nan 8.250 nan 0.000 0.442 100 K N -0.271 120.156 120.400 0.045 0.000 2.025 100 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 100 K C 1.784 178.397 176.600 0.023 0.000 1.049 100 K CA 1.413 57.717 56.287 0.029 0.000 0.933 100 K CB -0.069 32.451 32.500 0.033 0.000 0.714 100 K HN 0.003 nan 8.250 nan 0.000 0.438 101 V N 1.531 121.478 119.914 0.055 0.000 2.295 101 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 101 V C 2.493 178.576 176.094 -0.017 0.000 1.049 101 V CA 2.016 64.357 62.300 0.068 0.000 1.024 101 V CB -0.795 31.125 31.823 0.162 0.000 0.648 101 V HN 0.529 nan 8.190 nan 0.000 0.447 102 A N 0.028 122.852 122.820 0.006 0.000 1.883 102 A HA -0.278 4.041 4.320 -0.001 0.000 0.217 102 A C 1.994 179.416 177.584 -0.270 0.000 1.186 102 A CA 2.158 54.027 52.037 -0.280 0.000 0.624 102 A CB -0.703 18.299 19.000 0.004 0.000 0.822 102 A HN 0.552 nan 8.150 nan 0.000 0.444 103 D N -0.695 119.635 120.400 -0.115 0.000 2.123 103 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 103 D C 1.898 178.139 176.300 -0.097 0.000 0.992 103 D CA 1.520 55.467 54.000 -0.088 0.000 0.833 103 D CB -0.410 40.365 40.800 -0.041 0.000 0.954 103 D HN 0.765 nan 8.370 nan 0.000 0.455 104 E N 0.290 120.438 120.200 -0.088 0.000 2.077 104 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 104 E C 1.503 178.038 176.600 -0.109 0.000 0.989 104 E CA 0.626 56.983 56.400 -0.073 0.000 0.800 104 E CB 0.014 29.689 29.700 -0.041 0.000 0.746 104 E HN 0.244 nan 8.360 nan 0.000 0.452 105 L N 1.053 122.157 121.223 -0.198 0.000 2.685 105 L HA 0.152 4.492 4.340 -0.001 0.000 0.233 105 L C -0.043 176.655 176.870 -0.286 0.000 1.173 105 L CA -0.270 54.430 54.840 -0.234 0.000 0.961 105 L CB -0.169 41.727 42.059 -0.271 0.000 1.217 105 L HN 0.102 nan 8.230 nan 0.000 0.478 106 N N 1.257 119.815 118.700 -0.237 0.000 2.727 106 N HA -0.146 4.593 4.740 -0.001 0.000 0.249 106 N C 0.371 175.749 175.510 -0.221 0.000 1.048 106 N CA 0.916 53.860 53.050 -0.176 0.000 0.714 106 N CB -0.981 37.450 38.487 -0.093 0.000 0.959 106 N HN 0.559 nan 8.380 nan 0.000 0.544 107 G N -0.603 107.922 108.800 -0.460 0.000 2.601 107 G HA2 0.614 4.573 3.960 -0.001 0.000 0.317 107 G HA3 0.614 4.573 3.960 -0.001 0.000 0.317 107 G C -0.368 174.500 174.900 -0.052 0.000 1.246 107 G CA -0.407 44.472 45.100 -0.367 0.000 1.012 107 G HN 0.138 nan 8.290 nan 0.000 0.494 108 E N -0.928 119.409 120.200 0.229 0.000 2.336 108 E HA 0.398 4.747 4.350 -0.001 0.000 0.267 108 E C -0.857 175.829 176.600 0.144 0.000 0.906 108 E CA -0.753 55.691 56.400 0.073 0.000 0.781 108 E CB 2.493 32.074 29.700 -0.199 0.000 1.261 108 E HN 0.098 nan 8.360 nan 0.000 0.436 109 I N 1.828 122.401 120.570 0.005 0.000 2.460 109 I HA 0.260 4.429 4.170 -0.001 0.000 0.298 109 I C -0.164 175.862 176.117 -0.153 0.000 0.989 109 I CA -0.472 60.818 61.300 -0.017 0.000 1.173 109 I CB 1.501 39.492 38.000 -0.014 0.000 1.338 109 I HN 0.423 nan 8.210 nan 0.000 0.456 110 Q N 4.877 124.581 119.800 -0.160 0.000 2.356 110 Q HA 0.561 4.900 4.340 -0.001 0.000 0.270 110 Q C -1.083 174.775 176.000 -0.237 0.000 1.058 110 Q CA -0.865 54.806 55.803 -0.220 0.000 0.802 110 Q CB 3.289 31.913 28.738 -0.191 0.000 1.303 110 Q HN 0.358 nan 8.270 nan 0.000 0.444 111 I N 2.102 122.471 120.570 -0.335 0.000 2.315 111 I HA 0.173 4.342 4.170 -0.001 0.000 0.291 111 I C 0.321 176.229 176.117 -0.350 0.000 1.006 111 I CA -0.402 60.602 61.300 -0.495 0.000 1.265 111 I CB 1.079 38.464 38.000 -1.025 0.000 1.387 111 I HN 0.525 nan 8.210 nan 0.000 0.475 112 E N 6.729 126.804 120.200 -0.208 0.000 2.129 112 E HA 0.283 4.633 4.350 -0.001 0.000 0.283 112 E C -0.189 176.388 176.600 -0.038 0.000 1.080 112 E CA -0.352 56.044 56.400 -0.008 0.000 0.867 112 E CB 1.273 31.074 29.700 0.168 0.000 1.056 112 E HN 0.416 nan 8.360 nan 0.000 0.404 113 I N 4.975 125.419 120.570 -0.209 0.000 2.347 113 I HA 0.107 4.277 4.170 -0.001 0.000 0.294 113 I C -0.382 175.460 176.117 -0.458 0.000 1.090 113 I CA 0.123 61.173 61.300 -0.417 0.000 1.314 113 I CB -0.092 37.473 38.000 -0.724 0.000 1.423 113 I HN 0.352 nan 8.210 nan 0.000 0.503 114 Y N 3.654 123.893 120.300 -0.101 0.000 2.615 114 Y HA 0.709 5.258 4.550 -0.002 0.000 0.341 114 Y C 0.738 176.743 175.900 0.175 0.000 1.089 114 Y CA -0.273 57.835 58.100 0.013 0.000 1.049 114 Y CB 1.973 40.405 38.460 -0.046 0.000 1.296 114 Y HN 0.716 nan 8.280 nan 0.000 0.470 115 G N 1.160 110.168 108.800 0.347 0.000 2.632 115 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.224 115 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.224 115 G C -0.756 174.308 174.900 0.273 0.000 1.341 115 G CA -0.359 44.901 45.100 0.267 0.000 0.880 115 G HN 0.809 nan 8.290 nan 0.000 0.566 116 N N 1.924 120.729 118.700 0.175 0.000 3.259 116 N HA 0.277 5.016 4.740 -0.001 0.000 0.308 116 N C 0.684 176.235 175.510 0.069 0.000 1.334 116 N CA -0.128 52.961 53.050 0.065 0.000 1.202 116 N CB 0.057 38.560 38.487 0.026 0.000 1.485 116 N HN 0.606 nan 8.380 nan 0.000 0.549 117 W N 1.175 122.528 121.300 0.087 0.000 2.184 117 W HA 0.400 5.061 4.660 0.001 0.000 0.338 117 W C 0.079 176.629 176.519 0.051 0.000 1.257 117 W CA -0.559 56.855 57.345 0.114 0.000 1.243 117 W CB 0.050 29.640 29.460 0.217 0.000 1.122 117 W HN 0.017 nan 8.180 nan 0.000 0.585 121 D N 1.201 121.438 120.400 -0.272 0.000 2.117 121 D HA -0.060 4.580 4.640 -0.001 0.000 0.197 121 D C 1.568 177.092 176.300 -1.293 0.000 0.987 121 D CA 1.579 55.280 54.000 -0.498 0.000 0.829 121 D CB -0.059 40.607 40.800 -0.222 0.000 0.961 121 D HN 0.434 nan 8.370 nan 0.000 0.460 122 A N 1.183 123.326 122.820 -1.128 0.000 1.898 122 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 122 A C 2.043 179.286 177.584 -0.569 0.000 1.181 122 A CA 1.308 52.612 52.037 -1.221 0.000 0.620 122 A CB -0.353 18.392 19.000 -0.424 0.000 0.819 122 A HN 0.138 nan 8.150 nan 0.000 0.442 123 K N -0.109 120.082 120.400 -0.348 0.000 2.103 123 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 123 K C 2.222 178.727 176.600 -0.158 0.000 1.048 123 K CA 1.142 57.322 56.287 -0.179 0.000 0.930 123 K CB -0.332 32.096 32.500 -0.121 0.000 0.716 123 K HN 0.453 nan 8.250 nan 0.000 0.444 124 A N 1.083 123.755 122.820 -0.246 0.000 1.930 124 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 124 A C 1.698 179.302 177.584 0.033 0.000 1.175 124 A CA 1.056 53.022 52.037 -0.118 0.000 0.627 124 A CB -0.671 18.259 19.000 -0.117 0.000 0.815 124 A HN 0.363 nan 8.150 nan 0.000 0.443 125 W N -0.114 121.192 121.300 0.011 0.000 2.358 125 W HA -0.071 4.588 4.660 -0.001 0.000 0.303 125 W C 2.181 178.696 176.519 -0.008 0.000 1.208 125 W CA 0.857 58.200 57.345 -0.002 0.000 1.274 125 W CB -1.596 27.857 29.460 -0.012 0.000 1.138 125 W HN 0.165 nan 8.180 nan 0.000 0.515 126 V N 0.958 120.971 119.914 0.165 0.000 2.407 126 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 126 V C 1.904 178.034 176.094 0.060 0.000 1.055 126 V CA 2.175 64.530 62.300 0.091 0.000 1.049 126 V CB -0.788 31.061 31.823 0.043 0.000 0.662 126 V HN -0.008 nan 8.190 nan 0.000 0.455 127 D N 0.013 120.440 120.400 0.046 0.000 2.269 127 D HA -0.038 4.601 4.640 -0.001 0.000 0.208 127 D C 1.864 178.192 176.300 0.047 0.000 0.963 127 D CA 0.859 54.879 54.000 0.033 0.000 0.864 127 D CB -0.048 40.761 40.800 0.016 0.000 0.936 127 D HN 0.360 nan 8.370 nan 0.000 0.505 128 L N -0.429 120.839 121.223 0.075 0.000 2.610 128 L HA 0.117 4.456 4.340 -0.001 0.000 0.232 128 L C 1.487 178.389 176.870 0.054 0.000 1.149 128 L CA 0.417 55.300 54.840 0.072 0.000 0.872 128 L CB -0.162 41.957 42.059 0.099 0.000 0.992 128 L HN 0.103 nan 8.230 nan 0.000 0.447 129 G N 0.637 109.466 108.800 0.049 0.000 2.141 129 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.242 129 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.242 129 G C 0.192 175.105 174.900 0.022 0.000 0.982 129 G CA -0.284 44.833 45.100 0.028 0.000 0.662 129 G HN 0.298 nan 8.290 nan 0.000 0.527 130 I N 2.104 122.704 120.570 0.049 0.000 2.297 130 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 130 I C 1.466 177.607 176.117 0.040 0.000 1.033 130 I CA 0.361 61.676 61.300 0.025 0.000 1.253 130 I CB 1.398 39.422 38.000 0.041 0.000 1.396 130 I HN 0.215 nan 8.210 nan 0.000 0.476 131 T N 0.990 115.531 114.554 -0.022 0.000 3.040 131 T HA 0.241 4.590 4.350 -0.001 0.000 0.266 131 T C 0.515 175.172 174.700 -0.072 0.000 1.005 131 T CA -0.281 61.808 62.100 -0.018 0.000 0.906 131 T CB 0.180 69.029 68.868 -0.031 0.000 1.082 131 T HN 0.473 nan 8.240 nan 0.000 0.531 132 Q N 0.922 120.639 119.800 -0.138 0.000 2.256 132 Q HA 0.762 5.101 4.340 -0.001 0.000 0.257 132 Q C -1.101 174.791 176.000 -0.180 0.000 0.936 132 Q CA -0.762 54.916 55.803 -0.209 0.000 0.903 132 Q CB 2.135 30.650 28.738 -0.372 0.000 1.263 132 Q HN 0.513 nan 8.270 nan 0.000 0.440 133 A N 2.525 125.248 122.820 -0.162 0.000 2.572 133 A HA 0.617 4.936 4.320 -0.001 0.000 0.295 133 A C -1.362 176.132 177.584 -0.151 0.000 1.072 133 A CA -0.662 51.273 52.037 -0.169 0.000 0.691 133 A CB 1.291 20.231 19.000 -0.100 0.000 1.291 133 A HN 0.558 nan 8.150 nan 0.000 0.404 134 I N 1.587 122.063 120.570 -0.158 0.000 2.330 134 I HA 0.254 4.423 4.170 -0.001 0.000 0.289 134 I C -0.904 175.114 176.117 -0.165 0.000 1.001 134 I CA -0.328 60.875 61.300 -0.163 0.000 1.193 134 I CB 0.478 38.393 38.000 -0.142 0.000 1.345 134 I HN 0.699 nan 8.210 nan 0.000 0.461 135 Y N 6.271 126.427 120.300 -0.240 0.000 2.342 135 Y HA 0.369 4.918 4.550 -0.002 0.000 0.338 135 Y C 0.120 175.952 175.900 -0.115 0.000 0.965 135 Y CA -0.365 57.651 58.100 -0.140 0.000 1.159 135 Y CB 0.601 39.021 38.460 -0.068 0.000 1.157 135 Y HN 0.470 nan 8.280 nan 0.000 0.486 136 H N 5.578 124.486 119.070 -0.269 0.000 2.502 136 H HA 0.250 4.805 4.556 -0.001 0.000 0.327 136 H C -0.050 175.224 175.328 -0.091 0.000 1.099 136 H CA -0.816 55.158 56.048 -0.123 0.000 1.323 136 H CB 1.157 30.736 29.762 -0.304 0.000 1.450 136 H HN 0.607 nan 8.280 nan 0.000 0.502 137 R N 1.934 122.430 120.500 -0.008 0.000 2.494 137 R HA -0.099 4.240 4.340 -0.001 0.000 0.291 137 R C 0.239 176.404 176.300 -0.225 0.000 0.953 137 R CA 0.105 55.906 56.100 -0.499 0.000 1.098 137 R CB 0.296 29.976 30.300 -1.033 0.000 0.911 137 R HN 0.645 nan 8.270 nan 0.000 0.407 138 S N 2.930 118.553 115.700 -0.128 0.000 2.702 138 S HA -0.107 4.362 4.470 -0.001 0.000 0.314 138 S C 1.262 175.808 174.600 -0.090 0.000 1.244 138 S CA -0.090 58.072 58.200 -0.064 0.000 1.058 138 S CB 0.719 63.928 63.200 0.015 0.000 0.783 138 S HN 0.730 nan 8.310 nan 0.000 0.503 139 R N 3.682 124.144 120.500 -0.064 0.000 2.092 139 R HA -0.049 4.290 4.340 -0.001 0.000 0.231 139 R C 1.419 177.698 176.300 -0.034 0.000 1.119 139 R CA 2.266 58.337 56.100 -0.048 0.000 0.970 139 R CB -0.643 29.642 30.300 -0.024 0.000 0.864 139 R HN 0.777 nan 8.270 nan 0.000 0.440 140 D N 0.079 120.467 120.400 -0.021 0.000 2.123 140 D HA -0.140 4.499 4.640 -0.001 0.000 0.196 140 D C 1.683 177.969 176.300 -0.023 0.000 0.992 140 D CA 1.749 55.741 54.000 -0.013 0.000 0.833 140 D CB -0.408 40.391 40.800 -0.001 0.000 0.954 140 D HN 0.367 nan 8.370 nan 0.000 0.455 141 A N 0.870 123.668 122.820 -0.037 0.000 1.902 141 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 141 A C 2.142 179.682 177.584 -0.073 0.000 1.181 141 A CA 1.863 53.868 52.037 -0.054 0.000 0.623 141 A CB -0.622 18.332 19.000 -0.077 0.000 0.818 141 A HN 0.282 nan 8.150 nan 0.000 0.443 142 E N -0.197 119.947 120.200 -0.093 0.000 2.077 142 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 142 E C 1.920 178.495 176.600 -0.041 0.000 0.989 142 E CA 1.110 57.460 56.400 -0.082 0.000 0.800 142 E CB -0.215 29.436 29.700 -0.083 0.000 0.746 142 E HN 0.623 nan 8.360 nan 0.000 0.452 143 L N 0.171 121.377 121.223 -0.029 0.000 2.083 143 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 143 L C 2.462 179.326 176.870 -0.011 0.000 1.083 143 L CA 1.070 55.901 54.840 -0.015 0.000 0.752 143 L CB -0.273 41.780 42.059 -0.010 0.000 0.899 143 L HN 0.206 nan 8.230 nan 0.000 0.433 144 A N -0.658 122.154 122.820 -0.013 0.000 2.169 144 A HA 0.246 4.565 4.320 -0.001 0.000 0.212 144 A C 1.697 179.278 177.584 -0.005 0.000 1.153 144 A CA 0.729 52.762 52.037 -0.006 0.000 0.756 144 A CB -0.392 18.605 19.000 -0.004 0.000 0.813 144 A HN 0.508 nan 8.150 nan 0.000 0.471 145 G N 0.099 108.892 108.800 -0.012 0.000 2.160 145 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.244 145 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.244 145 G C 0.627 175.526 174.900 -0.002 0.000 1.022 145 G CA 0.488 45.584 45.100 -0.005 0.000 0.741 145 G HN 1.330 nan 8.290 nan 0.000 0.508 146 I N -2.512 118.051 120.570 -0.012 0.000 3.956 146 I HA 0.530 4.699 4.170 -0.001 0.000 0.333 146 I C 1.366 177.484 176.117 0.002 0.000 1.302 146 I CA 0.486 61.787 61.300 0.003 0.000 1.122 146 I CB 0.066 38.070 38.000 0.007 0.000 1.013 146 I HN 1.273 nan 8.210 nan 0.000 0.405 147 G N 1.736 110.513 108.800 -0.039 0.000 2.525 147 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.248 147 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.248 147 G C -1.075 173.752 174.900 -0.121 0.000 1.238 147 G CA -0.044 45.029 45.100 -0.046 0.000 0.926 147 G HN 0.443 nan 8.290 nan 0.000 0.574 148 W N 2.131 123.469 121.300 0.063 0.000 2.332 148 W HA 0.554 5.213 4.660 -0.002 0.000 0.306 148 W C 1.171 177.710 176.519 0.034 0.000 1.149 148 W CA 0.232 57.620 57.345 0.073 0.000 1.271 148 W CB 1.194 30.684 29.460 0.049 0.000 1.243 148 W HN 0.782 nan 8.180 nan 0.000 0.459 149 T N -1.022 113.675 114.554 0.239 0.000 2.918 149 T HA 0.192 4.542 4.350 -0.001 0.000 0.283 149 T C 1.114 175.906 174.700 0.153 0.000 1.001 149 T CA -0.538 61.652 62.100 0.151 0.000 1.041 149 T CB 1.533 70.467 68.868 0.109 0.000 1.028 149 T HN 0.352 nan 8.240 nan 0.000 0.511 150 T N 0.785 115.395 114.554 0.095 0.000 2.759 150 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 150 T C 1.563 176.315 174.700 0.086 0.000 1.042 150 T CA 2.006 64.148 62.100 0.070 0.000 1.140 150 T CB -0.636 68.258 68.868 0.043 0.000 0.864 150 T HN 0.905 nan 8.240 nan 0.000 0.455 151 D N 0.634 121.094 120.400 0.100 0.000 2.117 151 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 151 D C 1.865 178.268 176.300 0.170 0.000 0.987 151 D CA 1.037 55.104 54.000 0.112 0.000 0.829 151 D CB -0.077 40.784 40.800 0.102 0.000 0.961 151 D HN 0.159 nan 8.370 nan 0.000 0.460 152 D N -0.362 120.180 120.400 0.237 0.000 2.097 152 D HA -0.109 4.530 4.640 -0.001 0.000 0.195 152 D C 2.251 178.653 176.300 0.170 0.000 0.989 152 D CA 0.621 54.828 54.000 0.345 0.000 0.827 152 D CB -0.234 40.901 40.800 0.557 0.000 0.966 152 D HN 0.310 nan 8.370 nan 0.000 0.456 153 L N 0.385 121.701 121.223 0.155 0.000 2.046 153 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 153 L C 2.164 179.040 176.870 0.010 0.000 1.077 153 L CA 1.217 56.085 54.840 0.047 0.000 0.747 153 L CB -0.366 41.691 42.059 -0.003 0.000 0.896 153 L HN -0.007 nan 8.230 nan 0.000 0.432 154 D N -0.154 120.271 120.400 0.041 0.000 2.097 154 D HA -0.125 4.514 4.640 -0.001 0.000 0.195 154 D C 1.239 177.568 176.300 0.049 0.000 0.989 154 D CA 0.972 54.994 54.000 0.036 0.000 0.827 154 D CB 0.245 41.072 40.800 0.046 0.000 0.966 154 D HN -0.008 nan 8.370 nan 0.000 0.456 158 Q N 1.217 121.039 119.800 0.036 0.000 2.084 158 Q HA -0.028 4.311 4.340 -0.001 0.000 0.202 158 Q C 1.950 177.989 176.000 0.067 0.000 0.978 158 Q CA 1.489 57.326 55.803 0.055 0.000 0.844 158 Q CB 0.038 28.824 28.738 0.081 0.000 0.898 158 Q HN 0.290 nan 8.270 nan 0.000 0.426 159 L N -0.052 121.223 121.223 0.086 0.000 2.056 159 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 159 L C 2.644 179.539 176.870 0.042 0.000 1.078 159 L CA 1.026 55.916 54.840 0.084 0.000 0.749 159 L CB -0.480 41.635 42.059 0.093 0.000 0.901 159 L HN 0.201 nan 8.230 nan 0.000 0.433 160 S N -0.167 115.545 115.700 0.020 0.000 2.382 160 S HA -0.187 4.282 4.470 -0.001 0.000 0.228 160 S C 2.068 176.680 174.600 0.019 0.000 1.027 160 S CA 1.258 59.466 58.200 0.013 0.000 0.991 160 S CB -0.108 63.098 63.200 0.010 0.000 0.823 160 S HN 0.436 nan 8.310 nan 0.000 0.469 161 A N 0.863 123.695 122.820 0.021 0.000 2.067 161 A HA 0.199 4.518 4.320 -0.001 0.000 0.219 161 A C 2.011 179.605 177.584 0.017 0.000 1.158 161 A CA 0.816 52.863 52.037 0.018 0.000 0.661 161 A CB -0.519 18.490 19.000 0.016 0.000 0.801 161 A HN 0.596 nan 8.150 nan 0.000 0.452 162 L N -1.546 119.690 121.223 0.021 0.000 2.478 162 L HA 0.119 4.458 4.340 -0.001 0.000 0.223 162 L C 1.672 178.552 176.870 0.016 0.000 1.140 162 L CA 0.696 55.545 54.840 0.016 0.000 0.842 162 L CB -0.228 41.841 42.059 0.017 0.000 0.953 162 L HN 0.583 nan 8.230 nan 0.000 0.452 163 G N 0.621 109.432 108.800 0.018 0.000 2.134 163 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.209 163 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.209 163 G C 0.051 174.959 174.900 0.014 0.000 0.993 163 G CA -0.484 44.624 45.100 0.014 0.000 0.669 163 G HN 0.213 nan 8.290 nan 0.000 0.519 164 I N 1.241 121.825 120.570 0.022 0.000 2.428 164 I HA 0.343 4.512 4.170 -0.001 0.000 0.289 164 I C 0.382 176.487 176.117 -0.021 0.000 1.019 164 I CA -0.353 60.957 61.300 0.018 0.000 1.351 164 I CB 0.965 39.001 38.000 0.060 0.000 1.412 164 I HN 0.172 nan 8.210 nan 0.000 0.513 165 E N 7.160 127.324 120.200 -0.059 0.000 2.109 165 E HA 0.436 4.785 4.350 -0.001 0.000 0.278 165 E C -1.048 175.470 176.600 -0.137 0.000 0.954 165 E CA -0.489 55.854 56.400 -0.095 0.000 0.779 165 E CB 1.254 30.886 29.700 -0.113 0.000 1.093 165 E HN 0.434 nan 8.360 nan 0.000 0.401 166 L N 2.037 123.169 121.223 -0.152 0.000 2.350 166 L HA 0.305 4.644 4.340 -0.001 0.000 0.275 166 L C 0.159 176.867 176.870 -0.270 0.000 1.099 166 L CA -0.549 54.183 54.840 -0.180 0.000 0.808 166 L CB 1.321 43.276 42.059 -0.172 0.000 1.149 166 L HN 0.468 nan 8.230 nan 0.000 0.442 167 S N 3.400 118.956 115.700 -0.241 0.000 2.429 167 S HA 0.557 5.027 4.470 -0.001 0.000 0.302 167 S C -0.236 174.199 174.600 -0.275 0.000 1.115 167 S CA -0.460 57.578 58.200 -0.271 0.000 1.095 167 S CB 0.696 63.794 63.200 -0.171 0.000 0.987 167 S HN 0.305 nan 8.310 nan 0.000 0.474 168 I N 2.800 123.132 120.570 -0.396 0.000 2.359 168 I HA 0.486 4.655 4.170 -0.001 0.000 0.294 168 I C 0.388 176.452 176.117 -0.088 0.000 0.987 168 I CA -0.164 60.949 61.300 -0.312 0.000 1.225 168 I CB 1.893 39.484 38.000 -0.682 0.000 1.366 168 I HN 0.438 nan 8.210 nan 0.000 0.466 169 T N 3.548 118.135 114.554 0.056 0.000 2.868 169 T HA 0.752 5.101 4.350 -0.001 0.000 0.306 169 T C -0.730 174.137 174.700 0.279 0.000 1.224 169 T CA -0.267 61.904 62.100 0.119 0.000 1.012 169 T CB 1.782 70.606 68.868 -0.074 0.000 1.221 169 T HN 1.008 nan 8.240 nan 0.000 0.499 170 G N 0.877 109.834 108.800 0.260 0.000 2.491 170 G HA2 0.433 4.392 3.960 -0.001 0.000 0.508 170 G HA3 0.433 4.392 3.960 -0.001 0.000 0.508 170 G C 0.734 175.768 174.900 0.223 0.000 1.143 170 G CA 0.363 45.569 45.100 0.177 0.000 1.277 170 G HN 1.907 nan 8.290 nan 0.000 0.599 171 G N 0.334 109.245 108.800 0.184 0.000 2.273 171 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.280 171 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.280 171 G C 0.512 175.579 174.900 0.279 0.000 1.047 171 G CA 0.266 45.480 45.100 0.189 0.000 0.869 171 G HN 1.369 nan 8.290 nan 0.000 0.502 172 I N 0.681 121.420 120.570 0.282 0.000 2.598 172 I HA 0.326 4.495 4.170 -0.001 0.000 0.284 172 I C 1.089 177.300 176.117 0.156 0.000 1.140 172 I CA -0.112 61.344 61.300 0.260 0.000 1.420 172 I CB 0.529 38.647 38.000 0.197 0.000 1.387 172 I HN 0.410 nan 8.210 nan 0.000 0.553 173 V N 5.812 125.812 119.914 0.143 0.000 3.007 173 V HA 0.504 4.623 4.120 -0.001 0.000 0.311 173 V C -2.352 173.778 176.094 0.060 0.000 1.120 173 V CA -1.725 60.630 62.300 0.092 0.000 0.980 173 V CB 1.681 33.570 31.823 0.109 0.000 1.033 173 V HN 0.353 nan 8.190 nan 0.000 0.429 174 P HA -0.161 nan 4.420 nan 0.000 0.216 174 P C 1.500 178.859 177.300 0.097 0.000 1.153 174 P CA 1.922 65.047 63.100 0.042 0.000 0.858 174 P CB 0.260 31.985 31.700 0.041 0.000 0.789 175 E N -0.663 119.603 120.200 0.110 0.000 2.219 175 E HA -0.223 4.126 4.350 -0.001 0.000 0.198 175 E C 0.850 177.590 176.600 0.232 0.000 0.998 175 E CA 1.145 57.636 56.400 0.151 0.000 0.818 175 E CB -0.232 29.541 29.700 0.122 0.000 0.741 175 E HN 0.195 nan 8.360 nan 0.000 0.477 176 D N -0.304 120.184 120.400 0.146 0.000 2.354 176 D HA -0.015 4.625 4.640 -0.001 0.000 0.209 176 D C 1.674 177.855 176.300 -0.198 0.000 1.015 176 D CA -0.004 53.995 54.000 -0.002 0.000 0.867 176 D CB 0.192 41.045 40.800 0.089 0.000 0.933 176 D HN 0.213 nan 8.370 nan 0.000 0.520 177 I N 1.319 121.889 120.570 -0.000 0.000 2.264 177 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 177 I C 2.394 178.426 176.117 -0.141 0.000 1.111 177 I CA 1.114 62.443 61.300 0.049 0.000 1.382 177 I CB -1.299 36.736 38.000 0.058 0.000 1.060 177 I HN 0.191 nan 8.210 nan 0.000 0.418 178 Y N 1.038 121.105 120.300 -0.388 0.000 2.315 178 Y HA -0.155 4.395 4.550 -0.001 0.000 0.288 178 Y C 2.314 177.752 175.900 -0.771 0.000 1.154 178 Y CA 1.064 58.581 58.100 -0.971 0.000 1.229 178 Y CB -1.312 36.780 38.460 -0.613 0.000 0.980 178 Y HN 0.024 nan 8.280 nan 0.000 0.540 179 L N -0.839 119.419 121.223 -1.608 0.000 2.187 179 L HA -0.177 4.162 4.340 -0.001 0.000 0.213 179 L C 1.278 177.502 176.870 -1.077 0.000 1.100 179 L CA 1.247 55.190 54.840 -1.495 0.000 0.765 179 L CB -0.532 40.501 42.059 -1.710 0.000 0.904 179 L HN 0.254 nan 8.230 nan 0.000 0.437 180 F N -0.735 118.997 119.950 -0.363 0.000 2.727 180 F HA 0.135 4.661 4.527 -0.002 0.000 0.302 180 F C 1.265 177.000 175.800 -0.108 0.000 1.097 180 F CA -0.813 57.119 58.000 -0.114 0.000 1.330 180 F CB -0.579 38.523 39.000 0.169 0.000 1.084 180 F HN 0.008 nan 8.300 nan 0.000 0.578 181 E N 0.725 120.724 120.200 -0.336 0.000 2.608 181 E HA 0.199 4.548 4.350 -0.001 0.000 0.259 181 E C 1.437 177.887 176.600 -0.250 0.000 0.951 181 E CA 1.032 57.127 56.400 -0.508 0.000 0.945 181 E CB 0.151 29.546 29.700 -0.508 0.000 0.916 181 E HN 0.531 nan 8.360 nan 0.000 0.477 182 G N 3.933 112.587 108.800 -0.243 0.000 2.199 182 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.254 182 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.254 182 G C 0.268 175.187 174.900 0.032 0.000 0.982 182 G CA 0.208 45.258 45.100 -0.084 0.000 0.632 182 G HN 0.554 nan 8.290 nan 0.000 0.529 183 I N 1.261 121.905 120.570 0.123 0.000 2.365 183 I HA 0.244 4.414 4.170 -0.001 0.000 0.291 183 I C 0.743 176.990 176.117 0.217 0.000 1.004 183 I CA -0.585 60.797 61.300 0.137 0.000 1.311 183 I CB 1.177 39.248 38.000 0.119 0.000 1.401 183 I HN -0.065 nan 8.210 nan 0.000 0.491 184 K N 4.999 125.464 120.400 0.109 0.000 2.395 184 K HA 0.141 4.460 4.320 -0.001 0.000 0.283 184 K C -0.600 175.989 176.600 -0.019 0.000 1.068 184 K CA 0.291 56.627 56.287 0.081 0.000 1.039 184 K CB 0.094 32.610 32.500 0.027 0.000 0.924 184 K HN 0.534 nan 8.250 nan 0.000 0.468 185 T N 3.006 117.515 114.554 -0.075 0.000 2.847 185 T HA 0.119 4.468 4.350 -0.001 0.000 0.291 185 T C 0.660 175.134 174.700 -0.376 0.000 0.998 185 T CA -0.805 61.089 62.100 -0.344 0.000 0.967 185 T CB 1.654 70.165 68.868 -0.596 0.000 0.954 185 T HN 0.398 nan 8.240 nan 0.000 0.441 186 K N 2.797 123.006 120.400 -0.319 0.000 2.067 186 K HA 0.102 4.421 4.320 -0.001 0.000 0.203 186 K C 0.961 177.430 176.600 -0.220 0.000 1.048 186 K CA 1.054 57.208 56.287 -0.222 0.000 0.954 186 K CB 0.185 32.570 32.500 -0.192 0.000 0.737 186 K HN 0.757 nan 8.250 nan 0.000 0.444 187 T N -2.967 111.401 114.554 -0.309 0.000 2.843 187 T HA 0.537 4.887 4.350 -0.001 0.000 0.302 187 T C -0.916 173.497 174.700 -0.480 0.000 1.232 187 T CA -0.939 61.014 62.100 -0.245 0.000 1.009 187 T CB 0.711 69.563 68.868 -0.027 0.000 1.254 187 T HN -0.075 nan 8.240 nan 0.000 0.504 188 F N 0.632 120.488 119.950 -0.156 0.000 2.469 188 F HA 0.712 5.238 4.527 -0.001 0.000 0.332 188 F C 0.074 175.830 175.800 -0.073 0.000 1.103 188 F CA -1.104 56.803 58.000 -0.155 0.000 0.979 188 F CB 1.730 40.635 39.000 -0.158 0.000 1.137 188 F HN 0.450 nan 8.300 nan 0.000 0.463 189 I N 3.003 123.642 120.570 0.116 0.000 2.406 189 I HA 0.707 4.876 4.170 -0.001 0.000 0.290 189 I C -0.366 175.812 176.117 0.101 0.000 0.999 189 I CA -0.512 60.834 61.300 0.076 0.000 1.124 189 I CB 1.555 39.570 38.000 0.025 0.000 1.289 189 I HN 0.685 nan 8.210 nan 0.000 0.441 190 A N 3.951 126.825 122.820 0.090 0.000 2.486 190 A HA 0.951 5.270 4.320 -0.001 0.000 0.289 190 A C -0.017 177.608 177.584 0.069 0.000 1.176 190 A CA -0.131 51.960 52.037 0.090 0.000 0.757 190 A CB 1.510 20.567 19.000 0.095 0.000 1.337 190 A HN 0.764 nan 8.150 nan 0.000 0.423 191 G N -0.733 108.109 108.800 0.069 0.000 2.667 191 G HA2 0.267 4.226 3.960 -0.001 0.000 0.209 191 G HA3 0.267 4.226 3.960 -0.001 0.000 0.209 191 G C 0.912 175.843 174.900 0.053 0.000 1.963 191 G CA 0.087 45.219 45.100 0.054 0.000 0.728 191 G HN 0.622 nan 8.290 nan 0.000 0.807 192 R N 0.442 120.973 120.500 0.052 0.000 2.127 192 R HA -0.035 4.305 4.340 -0.001 0.000 0.238 192 R C 2.791 179.124 176.300 0.056 0.000 1.134 192 R CA 1.231 57.361 56.100 0.048 0.000 0.975 192 R CB -0.374 29.952 30.300 0.044 0.000 0.865 192 R HN 0.360 nan 8.270 nan 0.000 0.447 193 A N 0.702 123.560 122.820 0.062 0.000 2.084 193 A HA -0.151 4.168 4.320 -0.001 0.000 0.221 193 A C 1.929 179.557 177.584 0.074 0.000 1.161 193 A CA 1.295 53.370 52.037 0.064 0.000 0.653 193 A CB -0.314 18.727 19.000 0.068 0.000 0.802 193 A HN 0.242 nan 8.150 nan 0.000 0.457 194 L N -1.559 119.719 121.223 0.091 0.000 2.513 194 L HA 0.240 4.579 4.340 -0.001 0.000 0.222 194 L C 1.473 178.428 176.870 0.142 0.000 1.096 194 L CA 0.031 54.957 54.840 0.144 0.000 0.857 194 L CB -0.289 41.861 42.059 0.150 0.000 1.026 194 L HN 0.366 nan 8.230 nan 0.000 0.469 195 A N 0.282 123.152 122.820 0.085 0.000 2.406 195 A HA 0.505 4.825 4.320 -0.001 0.000 0.243 195 A C 0.980 178.609 177.584 0.075 0.000 1.082 195 A CA 0.585 52.662 52.037 0.067 0.000 0.786 195 A CB -0.305 18.720 19.000 0.042 0.000 1.029 195 A HN 0.364 nan 8.150 nan 0.000 0.495 196 G N -0.794 108.046 108.800 0.067 0.000 2.752 196 G HA2 0.202 4.161 3.960 -0.001 0.000 0.234 196 G HA3 0.202 4.161 3.960 -0.001 0.000 0.234 196 G C 1.062 176.000 174.900 0.063 0.000 1.367 196 G CA 0.653 45.787 45.100 0.057 0.000 0.879 196 G HN 2.118 nan 8.290 nan 0.000 0.563 197 A N -0.978 121.867 122.820 0.042 0.000 1.940 197 A HA 0.039 4.358 4.320 -0.001 0.000 0.219 197 A C 2.006 179.600 177.584 0.016 0.000 1.176 197 A CA 2.437 54.493 52.037 0.032 0.000 0.631 197 A CB -0.347 18.666 19.000 0.022 0.000 0.814 197 A HN 0.814 nan 8.150 nan 0.000 0.446 198 E N -0.663 119.544 120.200 0.013 0.000 2.479 198 E HA 0.133 4.482 4.350 -0.001 0.000 0.193 198 E C 1.837 178.417 176.600 -0.034 0.000 1.049 198 E CA 0.168 56.561 56.400 -0.012 0.000 0.870 198 E CB -0.070 29.629 29.700 -0.001 0.000 0.944 198 E HN 0.602 nan 8.360 nan 0.000 0.492 199 G N 1.547 110.349 108.800 0.004 0.000 2.514 199 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.217 199 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.217 199 G C 1.463 176.169 174.900 -0.323 0.000 1.198 199 G CA 0.871 45.989 45.100 0.030 0.000 0.780 199 G HN 0.253 nan 8.290 nan 0.000 0.565 200 Q N -0.486 118.947 119.800 -0.611 0.000 2.084 200 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 200 Q C 2.570 178.221 176.000 -0.582 0.000 0.978 200 Q CA 1.728 56.798 55.803 -1.221 0.000 0.844 200 Q CB -0.184 28.129 28.738 -0.709 0.000 0.898 200 Q HN 0.681 nan 8.270 nan 0.000 0.426 201 Q N -0.902 118.720 119.800 -0.296 0.000 2.167 201 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 201 Q C 1.699 177.619 176.000 -0.134 0.000 0.970 201 Q CA 1.730 57.431 55.803 -0.169 0.000 0.855 201 Q CB 0.174 28.854 28.738 -0.096 0.000 0.911 201 Q HN 0.407 nan 8.270 nan 0.000 0.438 202 T N 0.425 114.903 114.554 -0.126 0.000 2.737 202 T HA -0.130 4.219 4.350 -0.001 0.000 0.265 202 T C 1.808 176.474 174.700 -0.057 0.000 1.038 202 T CA 1.178 63.242 62.100 -0.060 0.000 1.144 202 T CB -0.438 68.421 68.868 -0.016 0.000 0.866 202 T HN 0.445 nan 8.240 nan 0.000 0.434 203 A N 1.678 124.438 122.820 -0.101 0.000 1.892 203 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 203 A C 2.643 180.200 177.584 -0.045 0.000 1.188 203 A CA 2.164 54.179 52.037 -0.036 0.000 0.631 203 A CB -1.199 17.799 19.000 -0.004 0.000 0.822 203 A HN 0.537 nan 8.150 nan 0.000 0.447 204 A N -0.493 122.265 122.820 -0.102 0.000 1.930 204 A HA 0.219 4.538 4.320 -0.001 0.000 0.217 204 A C 2.508 180.077 177.584 -0.025 0.000 1.175 204 A CA 1.975 53.978 52.037 -0.057 0.000 0.627 204 A CB -0.983 17.970 19.000 -0.078 0.000 0.815 204 A HN 1.097 nan 8.150 nan 0.000 0.443 205 A N -0.123 122.680 122.820 -0.028 0.000 1.902 205 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 205 A C 2.179 179.769 177.584 0.011 0.000 1.181 205 A CA 1.499 53.533 52.037 -0.005 0.000 0.623 205 A CB -0.635 18.362 19.000 -0.006 0.000 0.818 205 A HN 0.467 nan 8.150 nan 0.000 0.443 206 L N -0.903 120.320 121.223 -0.000 0.000 1.989 206 L HA -0.243 4.096 4.340 -0.001 0.000 0.211 206 L C 2.915 179.794 176.870 0.014 0.000 1.071 206 L CA 1.753 56.585 54.840 -0.014 0.000 0.749 206 L CB -0.533 41.509 42.059 -0.028 0.000 0.890 206 L HN 0.366 nan 8.230 nan 0.000 0.431 207 R N -0.052 120.465 120.500 0.028 0.000 2.103 207 R HA -0.212 4.127 4.340 -0.001 0.000 0.242 207 R C 2.132 178.471 176.300 0.065 0.000 1.142 207 R CA 1.674 57.805 56.100 0.051 0.000 0.960 207 R CB -0.465 29.861 30.300 0.042 0.000 0.858 207 R HN 0.534 nan 8.270 nan 0.000 0.439 208 E N 0.258 120.485 120.200 0.045 0.000 2.051 208 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 208 E C 2.225 178.862 176.600 0.061 0.000 0.991 208 E CA 0.953 57.375 56.400 0.038 0.000 0.799 208 E CB 0.045 29.756 29.700 0.020 0.000 0.748 208 E HN 0.272 nan 8.360 nan 0.000 0.449 209 Q N 0.432 120.295 119.800 0.106 0.000 2.050 209 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 209 Q C 2.339 178.554 176.000 0.358 0.000 0.980 209 Q CA 1.088 57.023 55.803 0.220 0.000 0.840 209 Q CB -0.359 28.529 28.738 0.250 0.000 0.898 209 Q HN 0.399 nan 8.270 nan 0.000 0.424 210 I N 1.389 122.143 120.570 0.307 0.000 2.208 210 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 210 I C 1.575 177.959 176.117 0.445 0.000 1.097 210 I CA 1.312 62.886 61.300 0.455 0.000 1.363 210 I CB -0.278 37.844 38.000 0.203 0.000 1.051 210 I HN 0.095 nan 8.210 nan 0.000 0.413 211 D N 0.584 121.114 120.400 0.215 0.000 2.219 211 D HA -0.122 4.518 4.640 -0.001 0.000 0.205 211 D C 2.297 178.615 176.300 0.030 0.000 0.970 211 D CA 0.961 55.037 54.000 0.127 0.000 0.851 211 D CB -0.152 40.684 40.800 0.061 0.000 0.943 211 D HN 0.366 nan 8.370 nan 0.000 0.488 212 R N -0.669 119.765 120.500 -0.110 0.000 2.148 212 R HA -0.009 4.330 4.340 -0.001 0.000 0.223 212 R C 1.359 177.295 176.300 -0.606 0.000 1.088 212 R CA 0.746 56.559 56.100 -0.479 0.000 0.985 212 R CB -0.080 29.673 30.300 -0.913 0.000 0.880 212 R HN 0.202 nan 8.270 nan 0.000 0.451 213 F N -2.029 117.955 119.950 0.057 0.000 2.724 213 F HA 0.253 4.779 4.527 -0.001 0.000 0.306 213 F C 0.874 176.442 175.800 -0.386 0.000 1.100 213 F CA -0.421 57.442 58.000 -0.229 0.000 1.255 213 F CB 0.426 39.157 39.000 -0.450 0.000 1.072 213 F HN -0.047 nan 8.300 nan 0.000 0.589 214 W N 0.000 121.411 121.300 0.186 0.000 2.388 214 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 214 W CA 0.000 57.424 57.345 0.132 0.000 1.226 214 W CB 0.000 29.546 29.460 0.144 0.000 1.126 214 W HN 0.000 nan 8.180 nan 0.000 0.535