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 1otm_1_A DATA FIRST_RESID 36 DATA SEQUENCE ETITVSTPIK QIFPDAAFAE TIKANLKKKS VTDAVTQNEL NSIDQIIANN DATA SEQUENCE SDIKSVQGIQ YLPNVTKLFL NGNKLTDIKP LTNLKNLGWL FLDENKIKDL DATA SEQUENCE SSLKDLKKLK SLSLEHNGIS DINGLVHLPQ LESLYLGNNK ITDITVLSRL DATA SEQUENCE TKLDTLSLED NQISDIVPLA GLTKLQNLYL SKNHISDLRA LAGLKNLDVL DATA SEQUENCE ELFSQEC 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.433 176.600 -0.278 0.000 1.382 36 E CA 0.000 56.180 56.400 -0.367 0.000 0.976 36 E CB 0.000 29.546 29.700 -0.257 0.000 0.812 37 T N -0.647 113.913 114.554 0.009 0.000 2.843 37 T HA 0.697 5.048 4.350 0.000 0.000 0.302 37 T C -0.412 174.489 174.700 0.336 0.000 1.232 37 T CA -0.561 61.695 62.100 0.260 0.000 1.009 37 T CB 0.558 69.497 68.868 0.120 0.000 1.254 37 T HN 0.770 nan 8.240 nan 0.000 0.504 38 I N -0.774 119.933 120.570 0.228 0.000 2.437 38 I HA 0.635 4.805 4.170 0.000 0.000 0.298 38 I C 0.783 176.933 176.117 0.055 0.000 0.984 38 I CA -0.667 60.681 61.300 0.080 0.000 1.214 38 I CB 2.036 39.999 38.000 -0.061 0.000 1.365 38 I HN 0.763 nan 8.210 nan 0.000 0.469 39 T N 3.932 118.507 114.554 0.036 0.000 3.086 39 T HA 0.246 4.596 4.350 0.000 0.000 0.250 39 T C 0.025 174.733 174.700 0.013 0.000 1.074 39 T CA 0.092 62.208 62.100 0.027 0.000 0.988 39 T CB -0.124 68.759 68.868 0.025 0.000 0.988 39 T HN 0.543 nan 8.240 nan 0.000 0.530 40 V N -0.041 119.875 119.914 0.003 0.000 3.216 40 V HA 0.586 4.707 4.120 0.000 0.000 0.302 40 V C -0.590 175.496 176.094 -0.013 0.000 1.286 40 V CA -0.967 61.331 62.300 -0.003 0.000 1.048 40 V CB 1.872 33.692 31.823 -0.005 0.000 1.081 40 V HN 0.133 nan 8.190 nan 0.000 0.442 41 S N 2.552 118.245 115.700 -0.010 0.000 2.596 41 S HA 0.347 4.817 4.470 0.000 0.000 0.298 41 S C -0.079 174.507 174.600 -0.025 0.000 1.255 41 S CA 0.644 58.835 58.200 -0.014 0.000 1.083 41 S CB -0.459 62.736 63.200 -0.009 0.000 0.837 41 S HN 0.947 nan 8.310 nan 0.000 0.499 42 T N 7.732 122.264 114.554 -0.036 0.000 2.912 42 T HA 0.480 4.830 4.350 0.000 0.000 0.299 42 T C -2.895 171.781 174.700 -0.040 0.000 1.052 42 T CA -1.111 60.958 62.100 -0.052 0.000 0.996 42 T CB 1.865 70.674 68.868 -0.098 0.000 1.070 42 T HN 0.303 nan 8.240 nan 0.000 0.465 43 P HA 0.255 nan 4.420 nan 0.000 0.268 43 P C 0.824 178.126 177.300 0.004 0.000 1.204 43 P CA -0.190 62.903 63.100 -0.012 0.000 0.768 43 P CB 0.451 32.145 31.700 -0.011 0.000 0.842 44 I N 3.211 123.808 120.570 0.045 0.000 2.194 44 I HA -0.339 3.831 4.170 0.000 0.000 0.246 44 I C 2.195 178.418 176.117 0.176 0.000 1.093 44 I CA 1.827 63.214 61.300 0.145 0.000 1.355 44 I CB -0.515 37.534 38.000 0.081 0.000 1.046 44 I HN 0.488 nan 8.210 nan 0.000 0.413 45 K N 0.264 120.715 120.400 0.085 0.000 2.280 45 K HA -0.191 4.129 4.320 0.000 0.000 0.202 45 K C 1.835 178.458 176.600 0.037 0.000 1.047 45 K CA 1.042 57.375 56.287 0.076 0.000 0.942 45 K CB -0.195 32.330 32.500 0.042 0.000 0.739 45 K HN 0.306 nan 8.250 nan 0.000 0.457 46 Q N 0.669 120.462 119.800 -0.012 0.000 2.269 46 Q HA 0.114 4.455 4.340 0.000 0.000 0.201 46 Q C 2.069 177.981 176.000 -0.147 0.000 0.946 46 Q CA 0.916 56.683 55.803 -0.060 0.000 0.877 46 Q CB 0.109 28.806 28.738 -0.068 0.000 0.963 46 Q HN 0.495 nan 8.270 nan 0.000 0.472 47 I N -1.084 119.333 120.570 -0.256 0.000 2.494 47 I HA -0.060 4.110 4.170 0.000 0.000 0.250 47 I C 0.042 175.741 176.117 -0.698 0.000 1.112 47 I CA 0.473 61.400 61.300 -0.622 0.000 1.438 47 I CB 0.231 37.639 38.000 -0.985 0.000 1.111 47 I HN -0.086 nan 8.210 nan 0.000 0.431 48 F N 1.345 121.288 119.950 -0.011 0.000 2.311 48 F HA 0.350 4.877 4.527 0.000 0.000 0.371 48 F C -1.858 173.989 175.800 0.078 0.000 1.083 48 F CA -2.207 55.840 58.000 0.079 0.000 1.113 48 F CB 0.307 39.313 39.000 0.011 0.000 1.349 48 F HN -0.240 nan 8.300 nan 0.000 0.470 49 P HA -0.173 nan 4.420 nan 0.000 0.217 49 P C 0.256 177.645 177.300 0.148 0.000 1.150 49 P CA 1.112 64.288 63.100 0.126 0.000 0.832 49 P CB 0.223 31.976 31.700 0.088 0.000 0.787 50 D N -0.349 120.175 120.400 0.207 0.000 2.382 50 D HA 0.057 4.697 4.640 0.000 0.000 0.259 50 D C 1.197 177.607 176.300 0.182 0.000 1.224 50 D CA 0.111 54.222 54.000 0.184 0.000 0.894 50 D CB 1.141 42.068 40.800 0.212 0.000 1.127 50 D HN -0.043 nan 8.370 nan 0.000 0.487 51 A N 4.268 127.159 122.820 0.117 0.000 1.978 51 A HA -0.154 4.166 4.320 0.000 0.000 0.220 51 A C 2.088 179.723 177.584 0.085 0.000 1.170 51 A CA 1.951 54.040 52.037 0.087 0.000 0.636 51 A CB -0.314 18.721 19.000 0.058 0.000 0.810 51 A HN 0.676 nan 8.150 nan 0.000 0.448 52 A N -1.619 121.265 122.820 0.106 0.000 1.929 52 A HA 0.093 4.413 4.320 0.000 0.000 0.216 52 A C 1.977 179.656 177.584 0.158 0.000 1.176 52 A CA 1.408 53.507 52.037 0.103 0.000 0.628 52 A CB -0.591 18.466 19.000 0.096 0.000 0.816 52 A HN 0.556 nan 8.150 nan 0.000 0.444 53 F N 1.103 121.063 119.950 0.017 0.000 2.186 53 F HA 0.033 4.560 4.527 0.000 0.000 0.299 53 F C 2.495 178.245 175.800 -0.083 0.000 1.090 53 F CA 0.498 58.493 58.000 -0.008 0.000 1.307 53 F CB -0.643 38.394 39.000 0.060 0.000 1.019 53 F HN 0.247 nan 8.300 nan 0.000 0.489 54 A N -0.098 122.705 122.820 -0.029 0.000 1.902 54 A HA -0.239 4.081 4.320 0.000 0.000 0.217 54 A C 2.109 179.572 177.584 -0.201 0.000 1.181 54 A CA 1.871 53.818 52.037 -0.150 0.000 0.623 54 A CB -0.892 18.133 19.000 0.042 0.000 0.818 54 A HN 0.405 nan 8.150 nan 0.000 0.443 55 E N -0.020 120.122 120.200 -0.097 0.000 2.077 55 E HA -0.132 4.218 4.350 0.000 0.000 0.193 55 E C 1.946 178.464 176.600 -0.137 0.000 0.989 55 E CA 2.153 58.502 56.400 -0.086 0.000 0.800 55 E CB -0.864 28.818 29.700 -0.030 0.000 0.746 55 E HN 0.477 nan 8.360 nan 0.000 0.452 56 T N 1.260 115.721 114.554 -0.155 0.000 2.684 56 T HA -0.127 4.223 4.350 0.000 0.000 0.267 56 T C 1.695 176.209 174.700 -0.310 0.000 1.036 56 T CA 1.506 63.502 62.100 -0.172 0.000 1.148 56 T CB -0.173 68.651 68.868 -0.074 0.000 0.863 56 T HN 0.138 nan 8.240 nan 0.000 0.436 57 I N 1.285 121.520 120.570 -0.559 0.000 2.252 57 I HA -0.081 4.090 4.170 0.000 0.000 0.245 57 I C 2.465 178.381 176.117 -0.334 0.000 1.102 57 I CA 1.262 62.200 61.300 -0.603 0.000 1.385 57 I CB -1.053 36.281 38.000 -1.111 0.000 1.064 57 I HN 0.275 nan 8.210 nan 0.000 0.414 58 K N 1.585 121.828 120.400 -0.262 0.000 2.032 58 K HA -0.184 4.137 4.320 0.000 0.000 0.209 58 K C 2.124 178.653 176.600 -0.119 0.000 1.048 58 K CA 1.853 58.049 56.287 -0.151 0.000 0.927 58 K CB 0.031 32.466 32.500 -0.109 0.000 0.712 58 K HN 0.238 nan 8.250 nan 0.000 0.441 59 A N 1.881 124.630 122.820 -0.118 0.000 1.930 59 A HA -0.179 4.141 4.320 0.000 0.000 0.217 59 A C 1.990 179.520 177.584 -0.089 0.000 1.175 59 A CA 1.556 53.540 52.037 -0.088 0.000 0.627 59 A CB -0.713 18.241 19.000 -0.077 0.000 0.815 59 A HN 0.524 nan 8.150 nan 0.000 0.443 60 N N 0.435 119.066 118.700 -0.114 0.000 2.120 60 N HA -0.085 4.655 4.740 0.000 0.000 0.188 60 N C 1.417 176.879 175.510 -0.080 0.000 1.024 60 N CA 1.347 54.338 53.050 -0.098 0.000 0.852 60 N CB -0.212 38.200 38.487 -0.124 0.000 1.003 60 N HN 0.491 nan 8.380 nan 0.000 0.424 61 L N 0.646 121.815 121.223 -0.090 0.000 2.591 61 L HA 0.112 4.452 4.340 0.000 0.000 0.228 61 L C 0.232 177.071 176.870 -0.051 0.000 1.133 61 L CA 0.095 54.897 54.840 -0.063 0.000 0.880 61 L CB 0.024 42.044 42.059 -0.064 0.000 1.033 61 L HN 0.033 nan 8.230 nan 0.000 0.450 62 K N -0.284 120.082 120.400 -0.055 0.000 3.129 62 K HA -0.132 4.189 4.320 0.000 0.000 0.273 62 K C -0.233 176.343 176.600 -0.040 0.000 1.123 62 K CA 0.743 57.003 56.287 -0.044 0.000 0.800 62 K CB -1.601 30.878 32.500 -0.035 0.000 1.238 62 K HN 0.214 nan 8.250 nan 0.000 0.492 63 K N 0.927 121.300 120.400 -0.046 0.000 2.090 63 K HA 0.257 4.577 4.320 0.000 0.000 0.250 63 K C 1.468 178.047 176.600 -0.036 0.000 1.004 63 K CA -0.410 55.854 56.287 -0.038 0.000 0.919 63 K CB 0.703 33.178 32.500 -0.041 0.000 1.045 63 K HN 0.012 nan 8.250 nan 0.000 0.471 64 K N 0.121 120.505 120.400 -0.028 0.000 2.243 64 K HA -0.001 4.319 4.320 0.000 0.000 0.201 64 K C 0.839 177.424 176.600 -0.024 0.000 1.051 64 K CA 0.492 56.764 56.287 -0.025 0.000 0.970 64 K CB 0.349 32.838 32.500 -0.019 0.000 0.755 64 K HN 0.459 nan 8.250 nan 0.000 0.465 65 S N -0.606 115.080 115.700 -0.024 0.000 2.556 65 S HA 0.159 4.630 4.470 0.000 0.000 0.271 65 S C 0.510 175.096 174.600 -0.022 0.000 1.135 65 S CA -0.856 57.331 58.200 -0.021 0.000 0.858 65 S CB 1.814 65.005 63.200 -0.014 0.000 1.114 65 S HN -0.015 nan 8.310 nan 0.000 0.468 66 V N 1.649 121.551 119.914 -0.020 0.000 3.444 66 V HA 0.102 4.223 4.120 0.000 0.000 0.271 66 V C 1.678 177.773 176.094 0.002 0.000 1.188 66 V CA 1.837 64.129 62.300 -0.014 0.000 1.168 66 V CB -1.666 30.153 31.823 -0.007 0.000 0.810 66 V HN 0.969 nan 8.190 nan 0.000 0.500 67 T N -3.698 110.854 114.554 -0.002 0.000 3.065 67 T HA 0.103 4.453 4.350 0.000 0.000 0.252 67 T C 0.495 175.193 174.700 -0.003 0.000 1.099 67 T CA -0.078 62.022 62.100 0.000 0.000 1.063 67 T CB -0.381 68.486 68.868 -0.001 0.000 0.948 67 T HN 0.468 nan 8.240 nan 0.000 0.506 68 D N 2.440 122.837 120.400 -0.006 0.000 2.382 68 D HA 0.494 5.134 4.640 0.000 0.000 0.240 68 D C 0.201 176.498 176.300 -0.005 0.000 1.146 68 D CA 0.100 54.095 54.000 -0.008 0.000 0.897 68 D CB 1.021 41.813 40.800 -0.013 0.000 1.197 68 D HN 0.505 nan 8.370 nan 0.000 0.432 69 A N 1.028 123.845 122.820 -0.006 0.000 2.316 69 A HA 0.571 4.891 4.320 0.000 0.000 0.284 69 A C -0.027 177.555 177.584 -0.003 0.000 1.115 69 A CA -0.520 51.513 52.037 -0.006 0.000 0.812 69 A CB 0.684 19.678 19.000 -0.009 0.000 1.064 69 A HN 0.386 nan 8.150 nan 0.000 0.489 70 V N -0.732 119.182 119.914 -0.001 0.000 3.040 70 V HA 0.919 5.039 4.120 0.000 0.000 0.312 70 V C -0.052 176.044 176.094 0.003 0.000 1.115 70 V CA -0.102 62.202 62.300 0.007 0.000 0.998 70 V CB 1.341 33.181 31.823 0.028 0.000 1.042 70 V HN 1.256 nan 8.190 nan 0.000 0.433 71 T N -0.922 113.639 114.554 0.012 0.000 2.949 71 T HA 0.460 4.810 4.350 0.000 0.000 0.287 71 T C 0.577 175.296 174.700 0.031 0.000 1.034 71 T CA -0.144 61.964 62.100 0.014 0.000 1.018 71 T CB 1.872 70.749 68.868 0.014 0.000 1.135 71 T HN 0.743 nan 8.240 nan 0.000 0.532 72 Q N 0.558 120.382 119.800 0.039 0.000 2.170 72 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 72 Q C 1.847 177.882 176.000 0.059 0.000 0.976 72 Q CA 1.721 57.563 55.803 0.065 0.000 0.858 72 Q CB -0.598 28.183 28.738 0.071 0.000 0.907 72 Q HN 0.672 nan 8.270 nan 0.000 0.433 73 N N 0.291 119.016 118.700 0.042 0.000 2.166 73 N HA -0.150 4.590 4.740 0.000 0.000 0.186 73 N C 1.383 176.915 175.510 0.037 0.000 1.019 73 N CA 1.451 54.523 53.050 0.037 0.000 0.856 73 N CB -0.088 38.414 38.487 0.026 0.000 0.993 73 N HN 0.483 nan 8.380 nan 0.000 0.426 74 E N 0.545 120.766 120.200 0.034 0.000 2.072 74 E HA -0.016 4.335 4.350 0.000 0.000 0.190 74 E C 2.018 178.644 176.600 0.043 0.000 0.982 74 E CA 0.472 56.890 56.400 0.029 0.000 0.803 74 E CB -0.053 29.659 29.700 0.019 0.000 0.755 74 E HN 0.289 nan 8.360 nan 0.000 0.453 75 L N 0.939 122.203 121.223 0.068 0.000 2.141 75 L HA -0.153 4.188 4.340 0.000 0.000 0.209 75 L C 1.899 178.828 176.870 0.099 0.000 1.094 75 L CA 0.981 55.884 54.840 0.104 0.000 0.763 75 L CB -0.456 41.698 42.059 0.158 0.000 0.908 75 L HN 0.181 nan 8.230 nan 0.000 0.437 76 N N -0.388 118.361 118.700 0.082 0.000 2.309 76 N HA -0.148 4.593 4.740 0.000 0.000 0.182 76 N C 1.888 177.434 175.510 0.060 0.000 1.018 76 N CA 1.146 54.239 53.050 0.073 0.000 0.876 76 N CB 0.050 38.572 38.487 0.059 0.000 0.972 76 N HN 0.316 nan 8.380 nan 0.000 0.434 77 S N 0.451 116.181 115.700 0.049 0.000 2.522 77 S HA 0.056 4.527 4.470 0.000 0.000 0.227 77 S C 0.684 175.308 174.600 0.040 0.000 0.986 77 S CA 0.054 58.278 58.200 0.039 0.000 0.929 77 S CB -0.314 62.901 63.200 0.026 0.000 0.769 77 S HN 0.147 nan 8.310 nan 0.000 0.529 78 I N 3.500 124.099 120.570 0.049 0.000 2.379 78 I HA 0.182 4.352 4.170 0.000 0.000 0.290 78 I C 0.739 176.899 176.117 0.071 0.000 1.063 78 I CA -0.243 61.087 61.300 0.050 0.000 1.351 78 I CB 0.817 38.844 38.000 0.046 0.000 1.410 78 I HN 0.335 nan 8.210 nan 0.000 0.505 79 D N 5.107 125.549 120.400 0.069 0.000 2.500 79 D HA -0.001 4.639 4.640 0.000 0.000 0.218 79 D C 0.286 176.650 176.300 0.107 0.000 1.140 79 D CA 0.008 54.063 54.000 0.091 0.000 0.830 79 D CB 0.882 41.732 40.800 0.084 0.000 1.055 79 D HN 0.594 nan 8.370 nan 0.000 0.512 80 Q N 0.674 120.528 119.800 0.090 0.000 2.268 80 Q HA 0.498 4.838 4.340 0.000 0.000 0.266 80 Q C -1.857 174.205 176.000 0.104 0.000 1.006 80 Q CA -0.620 55.249 55.803 0.111 0.000 0.824 80 Q CB 2.096 30.877 28.738 0.071 0.000 1.306 80 Q HN 0.069 nan 8.270 nan 0.000 0.424 81 I N 4.962 125.632 120.570 0.165 0.000 2.410 81 I HA 0.378 4.548 4.170 0.000 0.000 0.286 81 I C -0.712 175.530 176.117 0.209 0.000 1.009 81 I CA -0.914 60.479 61.300 0.154 0.000 1.111 81 I CB 1.658 39.777 38.000 0.199 0.000 1.262 81 I HN 0.568 nan 8.210 nan 0.000 0.443 82 I N 6.145 126.775 120.570 0.100 0.000 2.337 82 I HA 0.403 4.573 4.170 0.000 0.000 0.285 82 I C 0.519 176.668 176.117 0.053 0.000 1.041 82 I CA -0.289 61.036 61.300 0.041 0.000 1.199 82 I CB 1.084 38.999 38.000 -0.142 0.000 1.370 82 I HN 0.646 nan 8.210 nan 0.000 0.470 83 A N 5.682 128.574 122.820 0.119 0.000 3.234 83 A HA 0.373 4.694 4.320 0.000 0.000 0.247 83 A C -0.062 177.577 177.584 0.092 0.000 0.938 83 A CA -0.621 51.478 52.037 0.103 0.000 1.039 83 A CB -0.136 18.965 19.000 0.169 0.000 1.197 83 A HN 0.560 nan 8.150 nan 0.000 0.498 84 N N 1.165 119.902 118.700 0.063 0.000 2.508 84 N HA 0.108 4.848 4.740 0.000 0.000 0.264 84 N C -0.063 175.465 175.510 0.029 0.000 1.216 84 N CA 0.245 53.328 53.050 0.054 0.000 0.943 84 N CB 0.130 38.634 38.487 0.027 0.000 1.113 84 N HN 0.463 nan 8.380 nan 0.000 0.447 85 N N -0.543 118.174 118.700 0.028 0.000 2.699 85 N HA -0.179 4.562 4.740 0.000 0.000 0.256 85 N C -0.619 174.901 175.510 0.018 0.000 0.993 85 N CA 0.629 53.689 53.050 0.015 0.000 0.759 85 N CB -1.042 37.445 38.487 0.001 0.000 0.906 85 N HN 0.368 nan 8.380 nan 0.000 0.541 86 S N -0.394 115.326 115.700 0.032 0.000 2.593 86 S HA 0.108 4.578 4.470 0.000 0.000 0.236 86 S C 0.326 174.951 174.600 0.042 0.000 0.991 86 S CA -0.100 58.123 58.200 0.039 0.000 0.963 86 S CB 0.330 63.566 63.200 0.061 0.000 0.865 86 S HN 0.606 nan 8.310 nan 0.000 0.488 87 D N 1.273 121.692 120.400 0.032 0.000 2.800 87 D HA -0.178 4.462 4.640 0.000 0.000 0.232 87 D C -0.581 175.742 176.300 0.039 0.000 1.137 87 D CA 0.403 54.421 54.000 0.029 0.000 0.718 87 D CB -1.662 39.154 40.800 0.026 0.000 1.084 87 D HN 0.466 nan 8.370 nan 0.000 0.432 88 I N 0.439 121.032 120.570 0.038 0.000 2.371 88 I HA 0.140 4.310 4.170 0.000 0.000 0.290 88 I C 1.671 177.790 176.117 0.003 0.000 1.028 88 I CA -0.331 60.989 61.300 0.034 0.000 1.345 88 I CB 1.272 39.281 38.000 0.014 0.000 1.407 88 I HN -0.016 nan 8.210 nan 0.000 0.501 89 K N 2.811 123.218 120.400 0.011 0.000 2.335 89 K HA 0.149 4.469 4.320 0.000 0.000 0.195 89 K C 0.484 177.074 176.600 -0.017 0.000 1.058 89 K CA 0.341 56.629 56.287 0.002 0.000 0.988 89 K CB 0.551 33.062 32.500 0.018 0.000 0.880 89 K HN 0.549 nan 8.250 nan 0.000 0.513 90 S N 0.368 116.054 115.700 -0.023 0.000 2.548 90 S HA 0.228 4.699 4.470 0.000 0.000 0.276 90 S C -0.117 174.400 174.600 -0.138 0.000 1.129 90 S CA -0.890 57.283 58.200 -0.044 0.000 0.931 90 S CB 1.836 65.047 63.200 0.020 0.000 1.068 90 S HN 0.010 nan 8.310 nan 0.000 0.480 91 V N 1.963 121.739 119.914 -0.231 0.000 3.249 91 V HA 0.427 4.548 4.120 0.000 0.000 0.338 91 V C 0.464 176.573 176.094 0.025 0.000 1.363 91 V CA -0.319 61.690 62.300 -0.485 0.000 1.205 91 V CB -0.756 30.722 31.823 -0.576 0.000 1.164 91 V HN 0.794 nan 8.190 nan 0.000 0.458 92 Q N 1.999 121.870 119.800 0.119 0.000 2.304 92 Q HA 0.417 4.757 4.340 0.000 0.000 0.301 92 Q C 1.260 177.438 176.000 0.295 0.000 1.063 92 Q CA 1.806 57.709 55.803 0.167 0.000 0.947 92 Q CB 0.417 29.224 28.738 0.114 0.000 1.201 92 Q HN 1.075 nan 8.270 nan 0.000 0.389 93 G N 3.879 112.815 108.800 0.226 0.000 2.284 93 G HA2 -0.293 3.667 3.960 0.000 0.000 0.216 93 G HA3 -0.293 3.667 3.960 0.000 0.000 0.216 93 G C 0.754 175.902 174.900 0.414 0.000 1.009 93 G CA 0.118 45.260 45.100 0.069 0.000 0.625 93 G HN 0.734 nan 8.290 nan 0.000 0.501 94 I N 1.444 122.388 120.570 0.623 0.000 2.657 94 I HA -0.151 4.019 4.170 0.000 0.000 0.261 94 I C 2.468 178.785 176.117 0.333 0.000 1.212 94 I CA 2.066 63.724 61.300 0.598 0.000 1.453 94 I CB 0.032 38.316 38.000 0.474 0.000 1.092 94 I HN 0.384 nan 8.210 nan 0.000 0.452 95 Q N -0.337 119.583 119.800 0.199 0.000 2.368 95 Q HA -0.197 4.143 4.340 0.000 0.000 0.210 95 Q C 1.053 177.004 176.000 -0.081 0.000 0.982 95 Q CA 1.442 57.244 55.803 -0.002 0.000 0.884 95 Q CB -0.264 28.381 28.738 -0.156 0.000 0.933 95 Q HN 0.612 nan 8.270 nan 0.000 0.460 96 Y N -0.465 119.882 120.300 0.078 0.000 2.471 96 Y HA 0.174 4.724 4.550 0.000 0.000 0.286 96 Y C 0.066 176.033 175.900 0.111 0.000 1.188 96 Y CA 0.081 58.220 58.100 0.064 0.000 1.286 96 Y CB 0.365 38.831 38.460 0.010 0.000 1.072 96 Y HN -0.017 nan 8.280 nan 0.000 0.517 97 L N 2.769 124.141 121.223 0.247 0.000 2.506 97 L HA 0.279 4.619 4.340 0.000 0.000 0.247 97 L C -1.588 175.362 176.870 0.133 0.000 1.141 97 L CA -1.384 53.575 54.840 0.198 0.000 0.973 97 L CB 0.828 43.022 42.059 0.225 0.000 1.319 97 L HN -0.078 nan 8.230 nan 0.000 0.455 98 P HA -0.162 nan 4.420 nan 0.000 0.219 98 P C 0.434 177.776 177.300 0.071 0.000 1.146 98 P CA 1.277 64.418 63.100 0.067 0.000 0.808 98 P CB 0.318 32.048 31.700 0.050 0.000 0.779 99 N N -0.457 118.293 118.700 0.083 0.000 2.235 99 N HA 0.077 4.817 4.740 0.000 0.000 0.209 99 N C 0.054 175.624 175.510 0.099 0.000 1.122 99 N CA -0.084 53.016 53.050 0.082 0.000 0.845 99 N CB 0.531 39.062 38.487 0.073 0.000 1.004 99 N HN 0.051 nan 8.380 nan 0.000 0.499 100 V N 1.764 121.745 119.914 0.112 0.000 2.585 100 V HA 0.021 4.141 4.120 0.000 0.000 0.296 100 V C 1.650 177.830 176.094 0.144 0.000 1.035 100 V CA 0.693 63.071 62.300 0.131 0.000 1.084 100 V CB 1.115 33.025 31.823 0.146 0.000 0.953 100 V HN 0.368 nan 8.190 nan 0.000 0.483 101 T N 1.193 115.855 114.554 0.180 0.000 2.955 101 T HA 0.289 4.639 4.350 0.000 0.000 0.251 101 T C 0.405 175.319 174.700 0.357 0.000 1.002 101 T CA -0.178 62.073 62.100 0.251 0.000 0.970 101 T CB 0.281 69.329 68.868 0.302 0.000 1.091 101 T HN 0.512 nan 8.240 nan 0.000 0.495 102 K N 1.002 121.566 120.400 0.275 0.000 2.426 102 K HA 0.663 4.984 4.320 0.000 0.000 0.254 102 K C -2.099 174.622 176.600 0.202 0.000 0.936 102 K CA -0.847 55.593 56.287 0.255 0.000 0.801 102 K CB 2.514 35.137 32.500 0.206 0.000 1.139 102 K HN 0.057 nan 8.250 nan 0.000 0.424 103 L N 4.154 125.435 121.223 0.097 0.000 2.406 103 L HA 0.481 4.821 4.340 0.000 0.000 0.270 103 L C -1.850 175.039 176.870 0.032 0.000 0.982 103 L CA -0.411 54.508 54.840 0.131 0.000 0.843 103 L CB 0.659 42.789 42.059 0.119 0.000 1.225 103 L HN 0.461 nan 8.230 nan 0.000 0.412 104 F N 6.192 126.218 119.950 0.127 0.000 2.332 104 F HA 0.471 4.998 4.527 0.000 0.000 0.368 104 F C 0.469 176.318 175.800 0.083 0.000 1.110 104 F CA -0.334 57.724 58.000 0.096 0.000 1.087 104 F CB 1.044 40.015 39.000 -0.048 0.000 1.235 104 F HN 0.303 nan 8.300 nan 0.000 0.470 105 L N 3.351 124.705 121.223 0.217 0.000 3.288 105 L HA 0.265 4.605 4.340 0.000 0.000 0.293 105 L C 0.025 176.964 176.870 0.115 0.000 1.294 105 L CA -0.189 54.732 54.840 0.134 0.000 1.006 105 L CB -0.216 41.885 42.059 0.069 0.000 1.407 105 L HN 0.510 nan 8.230 nan 0.000 0.592 106 N N 0.751 119.539 118.700 0.147 0.000 2.492 106 N HA 0.220 4.960 4.740 0.000 0.000 0.260 106 N C 0.977 176.527 175.510 0.067 0.000 1.215 106 N CA 0.590 53.709 53.050 0.115 0.000 0.923 106 N CB 0.588 39.151 38.487 0.127 0.000 1.092 106 N HN 0.338 nan 8.380 nan 0.000 0.448 107 G N 0.926 109.755 108.800 0.047 0.000 2.333 107 G HA2 -0.256 3.704 3.960 0.000 0.000 0.296 107 G HA3 -0.256 3.704 3.960 0.000 0.000 0.296 107 G C -0.324 174.588 174.900 0.021 0.000 1.059 107 G CA -0.159 44.954 45.100 0.021 0.000 1.050 107 G HN 0.667 nan 8.290 nan 0.000 0.508 108 N N -0.719 117.994 118.700 0.023 0.000 3.255 108 N HA 0.483 5.223 4.740 0.000 0.000 0.359 108 N C 0.463 175.980 175.510 0.011 0.000 1.463 108 N CA -0.685 52.375 53.050 0.017 0.000 0.695 108 N CB 0.752 39.247 38.487 0.014 0.000 1.581 108 N HN 0.203 nan 8.380 nan 0.000 0.622 109 K N 0.851 121.254 120.400 0.006 0.000 3.045 109 K HA 0.424 4.745 4.320 0.000 0.000 0.211 109 K C -0.509 176.090 176.600 -0.001 0.000 1.141 109 K CA -0.102 56.188 56.287 0.006 0.000 1.036 109 K CB 0.229 32.734 32.500 0.009 0.000 0.851 109 K HN 0.251 nan 8.250 nan 0.000 0.462 110 L N 0.749 121.968 121.223 -0.007 0.000 2.417 110 L HA 0.188 4.528 4.340 0.000 0.000 0.268 110 L C 1.440 178.306 176.870 -0.007 0.000 1.158 110 L CA 0.150 54.980 54.840 -0.017 0.000 0.819 110 L CB 1.044 43.085 42.059 -0.029 0.000 1.112 110 L HN 0.334 nan 8.230 nan 0.000 0.458 111 T N -3.826 110.723 114.554 -0.009 0.000 3.168 111 T HA 0.086 4.436 4.350 0.000 0.000 0.261 111 T C -0.025 174.671 174.700 -0.006 0.000 0.931 111 T CA -0.256 61.842 62.100 -0.003 0.000 0.949 111 T CB 0.263 69.131 68.868 0.001 0.000 1.229 111 T HN 0.446 nan 8.240 nan 0.000 0.504 112 D N 1.674 122.067 120.400 -0.011 0.000 2.425 112 D HA 0.415 5.055 4.640 0.000 0.000 0.240 112 D C 0.508 176.797 176.300 -0.019 0.000 1.080 112 D CA -1.044 52.949 54.000 -0.012 0.000 0.836 112 D CB 1.142 41.938 40.800 -0.007 0.000 1.125 112 D HN 0.554 nan 8.370 nan 0.000 0.525 113 I N 1.028 121.588 120.570 -0.018 0.000 3.856 113 I HA 0.312 4.482 4.170 0.000 0.000 0.333 113 I C 1.561 177.668 176.117 -0.016 0.000 1.525 113 I CA -0.695 60.593 61.300 -0.022 0.000 1.173 113 I CB 0.299 38.287 38.000 -0.020 0.000 1.175 113 I HN 0.195 nan 8.210 nan 0.000 0.424 114 K N 2.385 122.777 120.400 -0.013 0.000 2.103 114 K HA -0.054 4.266 4.320 0.000 0.000 0.207 114 K C -0.655 175.939 176.600 -0.009 0.000 1.048 114 K CA 1.592 57.871 56.287 -0.013 0.000 0.930 114 K CB -0.717 31.777 32.500 -0.011 0.000 0.716 114 K HN 0.298 nan 8.250 nan 0.000 0.444 115 P HA -0.137 nan 4.420 nan 0.000 0.223 115 P C 0.599 177.910 177.300 0.018 0.000 1.144 115 P CA 1.043 64.151 63.100 0.013 0.000 0.783 115 P CB 0.060 31.779 31.700 0.032 0.000 0.771 116 L N -2.460 118.768 121.223 0.008 0.000 2.509 116 L HA -0.015 4.325 4.340 0.000 0.000 0.222 116 L C 2.015 178.885 176.870 0.001 0.000 1.123 116 L CA 0.748 55.596 54.840 0.014 0.000 0.856 116 L CB -1.451 40.613 42.059 0.008 0.000 0.985 116 L HN -0.021 nan 8.230 nan 0.000 0.456 117 T N 0.429 114.976 114.554 -0.012 0.000 2.653 117 T HA -0.222 4.128 4.350 0.000 0.000 0.267 117 T C 1.356 176.041 174.700 -0.024 0.000 1.037 117 T CA 1.761 63.847 62.100 -0.024 0.000 1.159 117 T CB -0.242 68.607 68.868 -0.032 0.000 0.859 117 T HN 0.338 nan 8.240 nan 0.000 0.449 118 N N 1.002 119.690 118.700 -0.021 0.000 2.279 118 N HA 0.201 4.941 4.740 0.000 0.000 0.226 118 N C -0.260 175.247 175.510 -0.006 0.000 1.126 118 N CA 0.025 53.062 53.050 -0.022 0.000 0.846 118 N CB 0.182 38.648 38.487 -0.035 0.000 1.050 118 N HN 0.413 nan 8.380 nan 0.000 0.502 119 L N 1.304 122.532 121.223 0.008 0.000 2.480 119 L HA 0.192 4.532 4.340 0.000 0.000 0.243 119 L C 1.387 178.270 176.870 0.021 0.000 1.315 119 L CA -0.107 54.750 54.840 0.028 0.000 1.231 119 L CB -0.089 41.998 42.059 0.047 0.000 1.444 119 L HN -0.155 nan 8.230 nan 0.000 0.409 120 K N 0.306 120.713 120.400 0.012 0.000 2.286 120 K HA -0.143 4.177 4.320 0.000 0.000 0.203 120 K C 1.069 177.675 176.600 0.011 0.000 1.045 120 K CA 1.038 57.328 56.287 0.005 0.000 0.935 120 K CB 0.019 32.520 32.500 0.001 0.000 0.737 120 K HN 0.544 nan 8.250 nan 0.000 0.460 121 N N 0.746 119.464 118.700 0.030 0.000 2.280 121 N HA -0.016 4.724 4.740 0.000 0.000 0.192 121 N C -0.161 175.383 175.510 0.056 0.000 1.109 121 N CA -0.028 53.047 53.050 0.042 0.000 0.855 121 N CB 0.207 38.731 38.487 0.060 0.000 0.974 121 N HN 0.033 nan 8.380 nan 0.000 0.482 122 L N 1.417 122.669 121.223 0.048 0.000 2.615 122 L HA 0.086 4.426 4.340 0.000 0.000 0.271 122 L C 1.382 178.258 176.870 0.010 0.000 1.183 122 L CA 0.410 55.287 54.840 0.061 0.000 0.933 122 L CB 0.382 42.466 42.059 0.041 0.000 1.199 122 L HN 0.101 nan 8.230 nan 0.000 0.487 123 G N 4.962 113.794 108.800 0.053 0.000 2.724 123 G HA2 0.035 3.995 3.960 0.000 0.000 0.205 123 G HA3 0.035 3.995 3.960 0.000 0.000 0.205 123 G C -0.122 174.567 174.900 -0.352 0.000 1.112 123 G CA -0.225 44.737 45.100 -0.229 0.000 0.793 123 G HN 0.530 nan 8.290 nan 0.000 0.526 124 W N 0.093 121.393 121.300 -0.000 0.000 2.683 124 W HA 0.652 5.313 4.660 0.000 0.000 0.329 124 W C -1.595 174.869 176.519 -0.093 0.000 1.037 124 W CA -0.904 56.428 57.345 -0.021 0.000 1.232 124 W CB 2.054 31.561 29.460 0.078 0.000 1.390 124 W HN -0.117 nan 8.180 nan 0.000 0.465 125 L N 4.420 125.629 121.223 -0.023 0.000 2.415 125 L HA 0.555 4.895 4.340 0.000 0.000 0.268 125 L C -1.786 174.935 176.870 -0.248 0.000 0.984 125 L CA -0.528 54.268 54.840 -0.072 0.000 0.853 125 L CB 0.616 42.635 42.059 -0.068 0.000 1.215 125 L HN 0.134 nan 8.230 nan 0.000 0.419 126 F N 5.946 125.789 119.950 -0.178 0.000 2.388 126 F HA 0.494 5.022 4.527 0.000 0.000 0.358 126 F C 0.445 176.221 175.800 -0.039 0.000 1.122 126 F CA -0.376 57.555 58.000 -0.114 0.000 1.056 126 F CB 1.385 40.286 39.000 -0.165 0.000 1.155 126 F HN 0.316 nan 8.300 nan 0.000 0.461 127 L N 2.595 123.867 121.223 0.081 0.000 3.289 127 L HA 0.257 4.597 4.340 0.000 0.000 0.291 127 L C -0.365 176.551 176.870 0.076 0.000 1.279 127 L CA -0.372 54.508 54.840 0.067 0.000 1.025 127 L CB -0.138 41.933 42.059 0.020 0.000 1.413 127 L HN 0.408 nan 8.230 nan 0.000 0.593 128 D N 1.677 122.145 120.400 0.112 0.000 2.390 128 D HA -0.009 4.632 4.640 0.000 0.000 0.236 128 D C 0.651 177.010 176.300 0.099 0.000 1.189 128 D CA 0.498 54.570 54.000 0.120 0.000 0.887 128 D CB 0.484 41.374 40.800 0.149 0.000 1.198 128 D HN 0.057 nan 8.370 nan 0.000 0.444 129 E N 0.507 120.775 120.200 0.113 0.000 2.246 129 E HA -0.200 4.150 4.350 0.000 0.000 0.211 129 E C -0.434 176.193 176.600 0.045 0.000 1.278 129 E CA 0.645 57.082 56.400 0.062 0.000 0.694 129 E CB -1.130 28.572 29.700 0.002 0.000 1.166 129 E HN 0.443 nan 8.360 nan 0.000 0.370 130 N N -0.003 118.728 118.700 0.052 0.000 3.387 130 N HA 0.367 5.107 4.740 0.000 0.000 0.322 130 N C -0.111 175.419 175.510 0.034 0.000 1.588 130 N CA -0.685 52.385 53.050 0.033 0.000 0.778 130 N CB 0.891 39.393 38.487 0.025 0.000 1.883 130 N HN -0.060 nan 8.380 nan 0.000 0.628 131 K N 1.085 121.499 120.400 0.022 0.000 3.206 131 K HA 0.478 4.798 4.320 0.000 0.000 0.180 131 K C -0.766 175.842 176.600 0.013 0.000 1.088 131 K CA -0.057 56.243 56.287 0.021 0.000 0.872 131 K CB 0.316 32.827 32.500 0.018 0.000 0.976 131 K HN 0.380 nan 8.250 nan 0.000 0.564 132 I N 1.329 121.907 120.570 0.013 0.000 2.325 132 I HA 0.146 4.316 4.170 0.000 0.000 0.291 132 I C 0.858 176.978 176.117 0.005 0.000 1.019 132 I CA -0.089 61.215 61.300 0.005 0.000 1.302 132 I CB 1.092 39.093 38.000 0.002 0.000 1.401 132 I HN 0.198 nan 8.210 nan 0.000 0.485 133 K N 2.264 122.665 120.400 0.003 0.000 2.474 133 K HA 0.088 4.408 4.320 0.000 0.000 0.202 133 K C 0.060 176.660 176.600 0.001 0.000 1.248 133 K CA -0.157 56.131 56.287 0.002 0.000 0.946 133 K CB 0.546 33.048 32.500 0.003 0.000 1.102 133 K HN 0.461 nan 8.250 nan 0.000 0.541 134 D N 2.007 122.407 120.400 -0.000 0.000 2.374 134 D HA 0.079 4.719 4.640 0.000 0.000 0.240 134 D C 0.306 176.605 176.300 -0.001 0.000 1.229 134 D CA 0.030 54.030 54.000 -0.000 0.000 0.895 134 D CB 0.630 41.429 40.800 -0.002 0.000 1.046 134 D HN 0.091 nan 8.370 nan 0.000 0.498 135 L N 2.729 123.954 121.223 0.003 0.000 2.653 135 L HA 0.019 4.359 4.340 0.000 0.000 0.231 135 L C 2.124 179.000 176.870 0.010 0.000 1.153 135 L CA -0.107 54.735 54.840 0.005 0.000 0.933 135 L CB -0.153 41.911 42.059 0.007 0.000 1.175 135 L HN 0.272 nan 8.230 nan 0.000 0.473 136 S N -0.903 114.800 115.700 0.004 0.000 2.423 136 S HA -0.152 4.318 4.470 0.000 0.000 0.231 136 S C 2.027 176.605 174.600 -0.036 0.000 1.014 136 S CA 1.028 59.222 58.200 -0.010 0.000 0.965 136 S CB -0.370 62.821 63.200 -0.016 0.000 0.785 136 S HN 0.544 nan 8.310 nan 0.000 0.495 137 S N 1.565 117.249 115.700 -0.026 0.000 2.603 137 S HA 0.201 4.671 4.470 0.000 0.000 0.229 137 S C 1.448 176.029 174.600 -0.032 0.000 0.972 137 S CA 0.367 58.548 58.200 -0.031 0.000 0.935 137 S CB -0.701 62.485 63.200 -0.022 0.000 0.769 137 S HN 0.578 nan 8.310 nan 0.000 0.536 138 L N 1.033 122.241 121.223 -0.026 0.000 2.554 138 L HA 0.184 4.525 4.340 0.000 0.000 0.225 138 L C 2.381 179.236 176.870 -0.025 0.000 1.104 138 L CA 0.363 55.190 54.840 -0.020 0.000 0.866 138 L CB -0.388 41.666 42.059 -0.009 0.000 1.047 138 L HN 0.378 nan 8.230 nan 0.000 0.468 139 K N -0.067 120.296 120.400 -0.062 0.000 2.228 139 K HA -0.217 4.103 4.320 0.000 0.000 0.205 139 K C 0.630 177.163 176.600 -0.112 0.000 1.045 139 K CA 1.909 58.107 56.287 -0.149 0.000 0.931 139 K CB -0.181 32.044 32.500 -0.458 0.000 0.727 139 K HN 0.265 nan 8.250 nan 0.000 0.458 140 D N 0.659 121.010 120.400 -0.083 0.000 2.398 140 D HA 0.100 4.741 4.640 0.000 0.000 0.210 140 D C 0.157 176.436 176.300 -0.035 0.000 1.094 140 D CA 0.064 54.029 54.000 -0.058 0.000 0.839 140 D CB 0.320 41.084 40.800 -0.060 0.000 0.963 140 D HN 0.216 nan 8.370 nan 0.000 0.506 141 L N 1.771 122.977 121.223 -0.030 0.000 2.416 141 L HA 0.099 4.439 4.340 0.000 0.000 0.243 141 L C 1.366 178.216 176.870 -0.032 0.000 1.373 141 L CA -0.112 54.711 54.840 -0.028 0.000 1.227 141 L CB 0.030 42.072 42.059 -0.029 0.000 1.428 141 L HN -0.391 nan 8.230 nan 0.000 0.425 142 K N 0.793 121.176 120.400 -0.028 0.000 2.555 142 K HA -0.044 4.276 4.320 0.000 0.000 0.193 142 K C 1.138 177.710 176.600 -0.046 0.000 1.032 142 K CA 0.742 57.011 56.287 -0.030 0.000 1.004 142 K CB 0.109 32.596 32.500 -0.021 0.000 0.804 142 K HN 0.461 nan 8.250 nan 0.000 0.496 143 K N 0.181 120.548 120.400 -0.055 0.000 2.358 143 K HA 0.110 4.430 4.320 0.000 0.000 0.200 143 K C 0.081 176.601 176.600 -0.135 0.000 1.030 143 K CA -0.392 55.847 56.287 -0.080 0.000 1.097 143 K CB 0.342 32.808 32.500 -0.057 0.000 0.862 143 K HN -0.096 nan 8.250 nan 0.000 0.534 144 L N 2.238 123.390 121.223 -0.119 0.000 2.534 144 L HA -0.051 4.289 4.340 0.000 0.000 0.271 144 L C 0.713 177.457 176.870 -0.209 0.000 1.178 144 L CA 0.820 55.565 54.840 -0.160 0.000 0.907 144 L CB 0.505 42.500 42.059 -0.107 0.000 1.164 144 L HN -0.077 nan 8.230 nan 0.000 0.482 145 K N 1.989 122.188 120.400 -0.335 0.000 2.365 145 K HA 0.231 4.551 4.320 0.000 0.000 0.195 145 K C 0.173 176.609 176.600 -0.273 0.000 1.079 145 K CA 0.266 56.357 56.287 -0.326 0.000 0.979 145 K CB 0.514 32.741 32.500 -0.456 0.000 0.929 145 K HN 0.546 nan 8.250 nan 0.000 0.523 146 S N 0.928 116.438 115.700 -0.317 0.000 2.594 146 S HA 0.566 5.037 4.470 0.000 0.000 0.296 146 S C -1.695 172.762 174.600 -0.238 0.000 1.124 146 S CA -0.741 57.353 58.200 -0.177 0.000 1.011 146 S CB 0.614 63.808 63.200 -0.010 0.000 1.016 146 S HN 0.102 nan 8.310 nan 0.000 0.485 147 L N 4.290 125.390 121.223 -0.206 0.000 2.385 147 L HA 0.811 5.151 4.340 0.000 0.000 0.273 147 L C -0.791 175.957 176.870 -0.203 0.000 0.990 147 L CA 0.092 54.789 54.840 -0.238 0.000 0.821 147 L CB 2.121 44.098 42.059 -0.138 0.000 1.279 147 L HN 0.584 nan 8.230 nan 0.000 0.412 148 S N 5.086 120.592 115.700 -0.324 0.000 2.659 148 S HA 0.673 5.143 4.470 0.000 0.000 0.312 148 S C -0.570 173.994 174.600 -0.060 0.000 1.114 148 S CA -0.420 57.683 58.200 -0.162 0.000 1.063 148 S CB 0.609 63.593 63.200 -0.361 0.000 0.996 148 S HN 0.709 nan 8.310 nan 0.000 0.478 149 L N 4.266 125.493 121.223 0.006 0.000 3.193 149 L HA 0.356 4.697 4.340 0.000 0.000 0.305 149 L C 0.015 176.905 176.870 0.034 0.000 1.299 149 L CA -0.197 54.652 54.840 0.015 0.000 0.904 149 L CB 0.577 42.633 42.059 -0.005 0.000 1.331 149 L HN 0.604 nan 8.230 nan 0.000 0.588 150 E N -0.134 120.105 120.200 0.064 0.000 2.383 150 E HA 0.130 4.480 4.350 0.000 0.000 0.264 150 E C -0.190 176.481 176.600 0.118 0.000 1.050 150 E CA -0.453 55.973 56.400 0.043 0.000 0.896 150 E CB 0.351 30.099 29.700 0.081 0.000 0.982 150 E HN 0.197 nan 8.360 nan 0.000 0.424 151 H N 1.615 120.698 119.070 0.021 0.000 2.748 151 H HA -0.146 4.411 4.556 0.000 0.000 0.322 151 H C -0.191 175.146 175.328 0.015 0.000 1.208 151 H CA 0.316 56.374 56.048 0.017 0.000 1.151 151 H CB -1.293 28.481 29.762 0.020 0.000 1.505 151 H HN 0.584 nan 8.280 nan 0.000 0.429 152 N N -0.206 118.543 118.700 0.081 0.000 2.170 152 N HA 0.115 4.855 4.740 0.000 0.000 0.222 152 N C 1.397 176.928 175.510 0.034 0.000 1.218 152 N CA 0.702 53.786 53.050 0.056 0.000 0.889 152 N CB 1.144 39.653 38.487 0.036 0.000 1.083 152 N HN 0.638 nan 8.380 nan 0.000 0.520 153 G N 1.948 110.765 108.800 0.029 0.000 2.179 153 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 153 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 153 G C 0.155 175.058 174.900 0.006 0.000 1.010 153 G CA 0.088 45.199 45.100 0.018 0.000 0.736 153 G HN 0.313 nan 8.290 nan 0.000 0.513 154 I N 0.805 121.374 120.570 -0.002 0.000 2.575 154 I HA 0.332 4.502 4.170 0.000 0.000 0.285 154 I C 1.568 177.677 176.117 -0.013 0.000 1.085 154 I CA 0.603 61.899 61.300 -0.007 0.000 1.403 154 I CB 1.437 39.431 38.000 -0.010 0.000 1.409 154 I HN 0.295 nan 8.210 nan 0.000 0.557 155 S N 1.674 117.367 115.700 -0.010 0.000 2.818 155 S HA 0.079 4.550 4.470 0.000 0.000 0.251 155 S C 0.164 174.756 174.600 -0.014 0.000 1.083 155 S CA -0.369 57.824 58.200 -0.012 0.000 0.871 155 S CB 0.191 63.388 63.200 -0.006 0.000 0.831 155 S HN 0.653 nan 8.310 nan 0.000 0.470 156 D N 2.311 122.704 120.400 -0.011 0.000 2.359 156 D HA 0.372 5.012 4.640 0.000 0.000 0.230 156 D C 0.513 176.805 176.300 -0.013 0.000 1.118 156 D CA -0.660 53.333 54.000 -0.011 0.000 0.844 156 D CB 0.785 41.581 40.800 -0.007 0.000 1.059 156 D HN 0.550 nan 8.370 nan 0.000 0.493 157 I N 0.523 121.081 120.570 -0.020 0.000 3.877 157 I HA 0.304 4.474 4.170 0.000 0.000 0.332 157 I C 0.638 176.738 176.117 -0.028 0.000 1.525 157 I CA -0.580 60.706 61.300 -0.023 0.000 1.146 157 I CB 0.095 38.076 38.000 -0.032 0.000 1.137 157 I HN 0.050 nan 8.210 nan 0.000 0.424 158 N N 2.636 121.321 118.700 -0.025 0.000 2.364 158 N HA -0.091 4.650 4.740 0.000 0.000 0.183 158 N C 1.907 177.395 175.510 -0.037 0.000 1.022 158 N CA 1.537 54.566 53.050 -0.036 0.000 0.883 158 N CB -0.109 38.361 38.487 -0.028 0.000 0.965 158 N HN 0.658 nan 8.380 nan 0.000 0.438 159 G N 0.887 109.687 108.800 0.001 0.000 2.498 159 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 159 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 159 G C 1.522 176.449 174.900 0.045 0.000 1.119 159 G CA 0.069 45.204 45.100 0.058 0.000 0.766 159 G HN 0.261 nan 8.290 nan 0.000 0.552 160 L N 0.287 121.501 121.223 -0.015 0.000 2.456 160 L HA 0.005 4.345 4.340 0.000 0.000 0.224 160 L C 2.698 179.525 176.870 -0.072 0.000 1.148 160 L CA -0.011 54.811 54.840 -0.030 0.000 0.825 160 L CB -0.288 41.745 42.059 -0.043 0.000 0.937 160 L HN 0.152 nan 8.230 nan 0.000 0.450 161 V N -0.121 119.701 119.914 -0.152 0.000 2.688 161 V HA -0.292 3.829 4.120 0.000 0.000 0.256 161 V C 2.248 178.186 176.094 -0.261 0.000 1.084 161 V CA 1.664 63.825 62.300 -0.231 0.000 1.103 161 V CB -0.643 30.991 31.823 -0.315 0.000 0.688 161 V HN 0.527 nan 8.190 nan 0.000 0.480 162 H N -0.498 118.552 119.070 -0.033 0.000 2.556 162 H HA 0.210 4.766 4.556 0.000 0.000 0.268 162 H C 0.658 175.962 175.328 -0.039 0.000 0.996 162 H CA 0.491 56.520 56.048 -0.033 0.000 1.157 162 H CB 0.046 29.789 29.762 -0.030 0.000 1.355 162 H HN 0.383 nan 8.280 nan 0.000 0.597 163 L N 2.673 123.912 121.223 0.027 0.000 2.784 163 L HA 0.194 4.534 4.340 0.000 0.000 0.241 163 L C -1.533 175.315 176.870 -0.035 0.000 1.352 163 L CA -1.198 53.637 54.840 -0.007 0.000 0.911 163 L CB 1.292 43.337 42.059 -0.023 0.000 1.227 163 L HN -0.081 nan 8.230 nan 0.000 0.501 164 P HA -0.185 nan 4.420 nan 0.000 0.230 164 P C 0.933 178.206 177.300 -0.046 0.000 1.158 164 P CA 0.942 64.016 63.100 -0.043 0.000 0.769 164 P CB 0.340 32.019 31.700 -0.036 0.000 0.807 165 Q N -0.605 119.166 119.800 -0.049 0.000 2.360 165 Q HA 0.055 4.395 4.340 0.000 0.000 0.202 165 Q C 0.665 176.620 176.000 -0.076 0.000 0.915 165 Q CA -0.257 55.511 55.803 -0.058 0.000 0.943 165 Q CB -0.913 27.790 28.738 -0.059 0.000 1.064 165 Q HN 0.159 nan 8.270 nan 0.000 0.511 166 L N 2.453 123.629 121.223 -0.078 0.000 2.540 166 L HA -0.049 4.291 4.340 0.000 0.000 0.276 166 L C 0.901 177.719 176.870 -0.087 0.000 1.212 166 L CA 1.046 55.829 54.840 -0.094 0.000 0.893 166 L CB 0.566 42.572 42.059 -0.088 0.000 1.138 166 L HN 0.158 nan 8.230 nan 0.000 0.491 167 E N 0.745 120.889 120.200 -0.094 0.000 2.372 167 E HA 0.131 4.481 4.350 0.000 0.000 0.201 167 E C -0.353 176.210 176.600 -0.061 0.000 0.938 167 E CA 0.430 56.789 56.400 -0.069 0.000 0.944 167 E CB 0.492 30.157 29.700 -0.059 0.000 0.937 167 E HN 0.704 nan 8.360 nan 0.000 0.495 168 S N 0.601 116.258 115.700 -0.071 0.000 2.571 168 S HA 0.626 5.097 4.470 0.000 0.000 0.284 168 S C -1.157 173.348 174.600 -0.159 0.000 1.128 168 S CA -0.987 57.154 58.200 -0.098 0.000 0.970 168 S CB 2.103 65.345 63.200 0.071 0.000 1.039 168 S HN 0.053 nan 8.310 nan 0.000 0.485 169 L N 2.806 123.830 121.223 -0.331 0.000 2.439 169 L HA 0.641 4.981 4.340 0.000 0.000 0.270 169 L C -2.287 174.328 176.870 -0.424 0.000 0.972 169 L CA -0.513 54.173 54.840 -0.255 0.000 0.836 169 L CB 1.281 43.243 42.059 -0.162 0.000 1.255 169 L HN 0.818 nan 8.230 nan 0.000 0.404 170 Y N 6.079 126.330 120.300 -0.081 0.000 2.356 170 Y HA 0.536 5.086 4.550 0.000 0.000 0.334 170 Y C 0.342 176.203 175.900 -0.066 0.000 0.958 170 Y CA -0.592 57.471 58.100 -0.062 0.000 1.196 170 Y CB 1.449 39.877 38.460 -0.054 0.000 1.137 170 Y HN 0.490 nan 8.280 nan 0.000 0.485 171 L N 2.856 124.098 121.223 0.030 0.000 3.229 171 L HA 0.372 4.712 4.340 0.000 0.000 0.286 171 L C 1.207 178.054 176.870 -0.038 0.000 1.239 171 L CA -0.364 54.470 54.840 -0.009 0.000 1.035 171 L CB 0.448 42.485 42.059 -0.037 0.000 1.408 171 L HN 0.802 nan 8.230 nan 0.000 0.593 172 G N -0.606 108.178 108.800 -0.027 0.000 2.630 172 G HA2 0.048 4.009 3.960 0.000 0.000 0.236 172 G HA3 0.048 4.009 3.960 0.000 0.000 0.236 172 G C 0.228 175.003 174.900 -0.208 0.000 1.248 172 G CA 0.016 45.064 45.100 -0.087 0.000 0.844 172 G HN 0.547 nan 8.290 nan 0.000 0.588 173 N N 0.263 118.814 118.700 -0.249 0.000 2.696 173 N HA -0.160 4.580 4.740 0.000 0.000 0.256 173 N C -0.021 175.322 175.510 -0.277 0.000 1.031 173 N CA 1.218 54.040 53.050 -0.380 0.000 0.730 173 N CB -0.727 37.156 38.487 -1.006 0.000 0.894 173 N HN 0.606 nan 8.380 nan 0.000 0.544 174 N N 0.039 118.652 118.700 -0.146 0.000 3.513 174 N HA 0.398 5.138 4.740 0.000 0.000 0.351 174 N C -0.356 175.119 175.510 -0.058 0.000 1.624 174 N CA -0.539 52.462 53.050 -0.082 0.000 0.712 174 N CB 0.752 39.200 38.487 -0.064 0.000 2.106 174 N HN 0.068 nan 8.380 nan 0.000 0.649 175 K N 0.944 121.322 120.400 -0.038 0.000 3.202 175 K HA 0.476 4.796 4.320 0.000 0.000 0.206 175 K C -0.553 176.030 176.600 -0.028 0.000 1.142 175 K CA -0.071 56.199 56.287 -0.027 0.000 0.979 175 K CB 0.382 32.876 32.500 -0.009 0.000 0.863 175 K HN 0.367 nan 8.250 nan 0.000 0.479 176 I N 1.150 121.694 120.570 -0.044 0.000 2.472 176 I HA 0.049 4.219 4.170 0.000 0.000 0.290 176 I C 1.444 177.535 176.117 -0.043 0.000 1.016 176 I CA 0.085 61.361 61.300 -0.041 0.000 1.348 176 I CB 1.484 39.455 38.000 -0.048 0.000 1.417 176 I HN 0.310 nan 8.210 nan 0.000 0.521 177 T N -0.849 113.689 114.554 -0.027 0.000 3.115 177 T HA 0.095 4.446 4.350 0.000 0.000 0.256 177 T C 0.201 174.891 174.700 -0.018 0.000 0.970 177 T CA -0.187 61.903 62.100 -0.016 0.000 1.010 177 T CB 0.092 68.964 68.868 0.007 0.000 1.151 177 T HN 0.462 nan 8.240 nan 0.000 0.479 178 D N 1.948 122.337 120.400 -0.018 0.000 2.329 178 D HA 0.364 5.004 4.640 0.000 0.000 0.232 178 D C 0.539 176.822 176.300 -0.029 0.000 1.088 178 D CA -1.060 52.928 54.000 -0.020 0.000 0.835 178 D CB 0.820 41.610 40.800 -0.016 0.000 1.078 178 D HN 0.603 nan 8.370 nan 0.000 0.495 179 I N 0.735 121.286 120.570 -0.032 0.000 3.762 179 I HA 0.207 4.377 4.170 0.000 0.000 0.333 179 I C 0.765 176.858 176.117 -0.039 0.000 1.566 179 I CA -0.542 60.734 61.300 -0.039 0.000 1.129 179 I CB 0.345 38.319 38.000 -0.044 0.000 1.218 179 I HN 0.062 nan 8.210 nan 0.000 0.456 180 T N 0.919 115.452 114.554 -0.035 0.000 2.737 180 T HA -0.202 4.148 4.350 0.000 0.000 0.269 180 T C 1.973 176.648 174.700 -0.043 0.000 1.040 180 T CA 1.931 64.009 62.100 -0.035 0.000 1.142 180 T CB -0.176 68.673 68.868 -0.031 0.000 0.861 180 T HN 0.417 nan 8.240 nan 0.000 0.456 181 V N 1.639 121.524 119.914 -0.048 0.000 2.469 181 V HA -0.117 4.003 4.120 0.000 0.000 0.251 181 V C 2.174 178.232 176.094 -0.059 0.000 1.064 181 V CA 1.474 63.739 62.300 -0.058 0.000 1.066 181 V CB -0.611 31.174 31.823 -0.063 0.000 0.667 181 V HN 0.539 nan 8.190 nan 0.000 0.461 182 L N 0.962 122.153 121.223 -0.055 0.000 2.349 182 L HA -0.136 4.204 4.340 0.000 0.000 0.220 182 L C 2.589 179.427 176.870 -0.053 0.000 1.130 182 L CA 1.650 56.456 54.840 -0.056 0.000 0.791 182 L CB -0.885 41.141 42.059 -0.056 0.000 0.918 182 L HN 0.629 nan 8.230 nan 0.000 0.444 183 S N -0.751 114.919 115.700 -0.049 0.000 2.474 183 S HA -0.091 4.380 4.470 0.000 0.000 0.235 183 S C 1.938 176.510 174.600 -0.046 0.000 0.997 183 S CA 0.386 58.560 58.200 -0.044 0.000 0.949 183 S CB -0.163 63.013 63.200 -0.039 0.000 0.766 183 S HN 0.383 nan 8.310 nan 0.000 0.517 184 R N 0.174 120.642 120.500 -0.054 0.000 2.246 184 R HA 0.311 4.651 4.340 0.000 0.000 0.199 184 R C -0.255 176.012 176.300 -0.055 0.000 0.984 184 R CA 0.161 56.227 56.100 -0.057 0.000 1.015 184 R CB -0.700 29.557 30.300 -0.071 0.000 0.930 184 R HN 0.370 nan 8.270 nan 0.000 0.475 185 L N 2.206 123.395 121.223 -0.056 0.000 2.422 185 L HA 0.122 4.463 4.340 0.000 0.000 0.256 185 L C 1.350 178.189 176.870 -0.052 0.000 1.202 185 L CA 0.289 55.095 54.840 -0.056 0.000 1.119 185 L CB 0.431 42.452 42.059 -0.063 0.000 1.383 185 L HN 0.075 nan 8.230 nan 0.000 0.411 186 T N -3.403 111.124 114.554 -0.045 0.000 3.160 186 T HA -0.013 4.337 4.350 0.000 0.000 0.257 186 T C 1.418 176.095 174.700 -0.039 0.000 1.147 186 T CA 0.497 62.573 62.100 -0.040 0.000 1.064 186 T CB -0.044 68.804 68.868 -0.034 0.000 0.949 186 T HN 0.169 nan 8.240 nan 0.000 0.526 187 K N 0.721 121.096 120.400 -0.043 0.000 2.374 187 K HA 0.350 4.670 4.320 0.000 0.000 0.196 187 K C 0.549 177.122 176.600 -0.045 0.000 1.023 187 K CA -0.144 56.118 56.287 -0.041 0.000 1.103 187 K CB 0.016 32.489 32.500 -0.045 0.000 0.848 187 K HN 0.461 nan 8.250 nan 0.000 0.528 188 L N 2.433 123.625 121.223 -0.052 0.000 2.455 188 L HA -0.067 4.273 4.340 0.000 0.000 0.272 188 L C 0.960 177.802 176.870 -0.047 0.000 1.174 188 L CA 0.232 55.037 54.840 -0.059 0.000 0.869 188 L CB 0.353 42.369 42.059 -0.071 0.000 1.130 188 L HN 0.207 nan 8.230 nan 0.000 0.474 189 D N -1.376 118.999 120.400 -0.040 0.000 2.489 189 D HA 0.045 4.686 4.640 0.000 0.000 0.231 189 D C 0.017 176.303 176.300 -0.023 0.000 1.114 189 D CA -0.032 53.953 54.000 -0.024 0.000 0.842 189 D CB 0.657 41.455 40.800 -0.003 0.000 1.133 189 D HN 0.328 nan 8.370 nan 0.000 0.506 190 T N 0.699 115.227 114.554 -0.043 0.000 2.881 190 T HA 0.552 4.902 4.350 0.000 0.000 0.291 190 T C -1.663 172.939 174.700 -0.163 0.000 0.990 190 T CA -0.600 61.469 62.100 -0.052 0.000 0.976 190 T CB 1.825 70.690 68.868 -0.005 0.000 0.970 190 T HN 0.109 nan 8.240 nan 0.000 0.438 191 L N 2.874 124.031 121.223 -0.110 0.000 2.476 191 L HA 0.780 5.120 4.340 0.000 0.000 0.269 191 L C -0.813 176.049 176.870 -0.014 0.000 0.965 191 L CA -0.242 54.513 54.840 -0.142 0.000 0.845 191 L CB 2.230 44.229 42.059 -0.100 0.000 1.259 191 L HN 0.575 nan 8.230 nan 0.000 0.403 192 S N 5.371 121.012 115.700 -0.098 0.000 2.530 192 S HA 0.664 5.134 4.470 0.000 0.000 0.322 192 S C -0.150 174.444 174.600 -0.010 0.000 1.085 192 S CA -0.454 57.770 58.200 0.040 0.000 1.096 192 S CB 0.553 63.740 63.200 -0.021 0.000 0.988 192 S HN 0.728 nan 8.310 nan 0.000 0.466 193 L N 4.377 125.602 121.223 0.004 0.000 3.267 193 L HA 0.314 4.655 4.340 0.000 0.000 0.289 193 L C 0.555 177.392 176.870 -0.055 0.000 1.260 193 L CA -0.364 54.453 54.840 -0.040 0.000 1.034 193 L CB 0.256 42.283 42.059 -0.054 0.000 1.413 193 L HN 0.710 nan 8.230 nan 0.000 0.594 194 E N -0.518 119.662 120.200 -0.035 0.000 2.398 194 E HA -0.037 4.313 4.350 0.000 0.000 0.263 194 E C -0.257 176.288 176.600 -0.092 0.000 1.046 194 E CA -0.448 55.911 56.400 -0.068 0.000 0.908 194 E CB 0.549 30.226 29.700 -0.040 0.000 0.963 194 E HN 0.062 nan 8.360 nan 0.000 0.431 195 D N 1.538 121.875 120.400 -0.106 0.000 2.848 195 D HA -0.150 4.490 4.640 0.000 0.000 0.245 195 D C -0.988 175.242 176.300 -0.117 0.000 1.122 195 D CA 0.593 54.533 54.000 -0.100 0.000 0.769 195 D CB -0.833 39.918 40.800 -0.081 0.000 1.025 195 D HN 0.640 nan 8.370 nan 0.000 0.423 196 N N -0.095 118.518 118.700 -0.145 0.000 3.600 196 N HA 0.325 5.065 4.740 0.000 0.000 0.351 196 N C -0.153 175.218 175.510 -0.232 0.000 1.614 196 N CA -0.297 52.667 53.050 -0.144 0.000 0.664 196 N CB 0.483 38.898 38.487 -0.121 0.000 2.485 196 N HN 0.099 nan 8.380 nan 0.000 0.629 197 Q N 0.751 120.417 119.800 -0.222 0.000 2.227 197 Q HA 0.468 4.808 4.340 0.000 0.000 0.332 197 Q C -0.810 175.076 176.000 -0.191 0.000 0.878 197 Q CA -0.063 55.542 55.803 -0.331 0.000 1.120 197 Q CB 0.807 29.522 28.738 -0.039 0.000 1.315 197 Q HN 0.420 nan 8.270 nan 0.000 0.414 198 I N -0.004 120.445 120.570 -0.203 0.000 2.474 198 I HA 0.126 4.296 4.170 0.000 0.000 0.287 198 I C 0.825 176.919 176.117 -0.038 0.000 1.048 198 I CA 0.278 61.525 61.300 -0.089 0.000 1.383 198 I CB 1.601 39.549 38.000 -0.087 0.000 1.412 198 I HN 0.196 nan 8.210 nan 0.000 0.531 199 S N 1.848 117.558 115.700 0.018 0.000 2.830 199 S HA 0.035 4.505 4.470 0.000 0.000 0.249 199 S C 0.026 174.634 174.600 0.014 0.000 1.084 199 S CA -0.090 58.138 58.200 0.047 0.000 0.852 199 S CB 0.219 63.460 63.200 0.070 0.000 0.802 199 S HN 0.756 nan 8.310 nan 0.000 0.481 200 D N 1.871 122.272 120.400 0.002 0.000 2.373 200 D HA 0.322 4.962 4.640 0.000 0.000 0.227 200 D C 0.435 176.723 176.300 -0.019 0.000 1.091 200 D CA -0.433 53.563 54.000 -0.008 0.000 0.840 200 D CB 0.520 41.316 40.800 -0.007 0.000 1.060 200 D HN 0.366 nan 8.370 nan 0.000 0.502 201 I N 1.078 121.634 120.570 -0.022 0.000 3.941 201 I HA 0.162 4.332 4.170 0.000 0.000 0.335 201 I C 0.963 177.062 176.117 -0.029 0.000 1.402 201 I CA -0.452 60.830 61.300 -0.031 0.000 1.112 201 I CB 0.480 38.459 38.000 -0.036 0.000 1.043 201 I HN 0.122 nan 8.210 nan 0.000 0.395 202 V N 2.362 122.262 119.914 -0.024 0.000 2.453 202 V HA -0.140 3.981 4.120 0.000 0.000 0.252 202 V C -0.045 176.033 176.094 -0.027 0.000 1.068 202 V CA 2.181 64.467 62.300 -0.023 0.000 1.070 202 V CB -1.738 30.074 31.823 -0.019 0.000 0.664 202 V HN 0.420 nan 8.190 nan 0.000 0.461 203 P HA -0.114 nan 4.420 nan 0.000 0.223 203 P C 1.509 178.787 177.300 -0.037 0.000 1.144 203 P CA 1.244 64.324 63.100 -0.033 0.000 0.783 203 P CB -0.066 31.612 31.700 -0.035 0.000 0.771 204 L N -2.319 118.882 121.223 -0.038 0.000 2.509 204 L HA 0.143 4.483 4.340 0.000 0.000 0.222 204 L C 2.289 179.136 176.870 -0.037 0.000 1.123 204 L CA 0.380 55.195 54.840 -0.041 0.000 0.856 204 L CB -0.879 41.152 42.059 -0.046 0.000 0.985 204 L HN -0.072 nan 8.230 nan 0.000 0.456 205 A N 1.097 123.898 122.820 -0.032 0.000 1.927 205 A HA -0.197 4.123 4.320 0.000 0.000 0.220 205 A C 2.184 179.751 177.584 -0.028 0.000 1.185 205 A CA 2.088 54.108 52.037 -0.029 0.000 0.639 205 A CB -0.970 18.016 19.000 -0.025 0.000 0.820 205 A HN 0.444 nan 8.150 nan 0.000 0.451 206 G N -1.267 107.516 108.800 -0.029 0.000 3.141 206 G HA2 0.379 4.340 3.960 0.000 0.000 0.218 206 G HA3 0.379 4.340 3.960 0.000 0.000 0.218 206 G C 0.460 175.342 174.900 -0.030 0.000 1.170 206 G CA -0.314 44.770 45.100 -0.028 0.000 0.769 206 G HN 0.383 nan 8.290 nan 0.000 0.546 207 L N 2.888 124.091 121.223 -0.034 0.000 2.423 207 L HA 0.123 4.463 4.340 0.000 0.000 0.249 207 L C 2.153 179.002 176.870 -0.034 0.000 1.276 207 L CA -0.051 54.767 54.840 -0.037 0.000 1.199 207 L CB -0.161 41.872 42.059 -0.044 0.000 1.407 207 L HN 0.233 nan 8.230 nan 0.000 0.410 208 T N -2.877 111.660 114.554 -0.029 0.000 2.897 208 T HA -0.135 4.215 4.350 0.000 0.000 0.271 208 T C 1.556 176.241 174.700 -0.025 0.000 1.084 208 T CA 0.744 62.828 62.100 -0.025 0.000 1.123 208 T CB -0.027 68.829 68.868 -0.021 0.000 0.865 208 T HN 0.252 nan 8.240 nan 0.000 0.496 209 K N 0.859 121.244 120.400 -0.026 0.000 2.487 209 K HA 0.309 4.629 4.320 0.000 0.000 0.192 209 K C 0.682 177.266 176.600 -0.026 0.000 1.027 209 K CA -0.127 56.146 56.287 -0.023 0.000 1.054 209 K CB -0.416 32.070 32.500 -0.023 0.000 0.824 209 K HN 0.485 nan 8.250 nan 0.000 0.510 210 L N 1.803 123.005 121.223 -0.035 0.000 2.513 210 L HA -0.073 4.267 4.340 0.000 0.000 0.272 210 L C 1.465 178.311 176.870 -0.041 0.000 1.187 210 L CA 0.460 55.274 54.840 -0.043 0.000 0.895 210 L CB 0.324 42.350 42.059 -0.055 0.000 1.147 210 L HN 0.161 nan 8.230 nan 0.000 0.483 211 Q N 1.580 121.358 119.800 -0.037 0.000 2.477 211 Q HA 0.200 4.540 4.340 0.000 0.000 0.252 211 Q C -0.287 175.678 176.000 -0.058 0.000 0.869 211 Q CA 0.171 55.956 55.803 -0.031 0.000 0.969 211 Q CB 0.919 29.656 28.738 -0.002 0.000 1.144 211 Q HN 0.620 nan 8.270 nan 0.000 0.577 212 N N 1.209 119.870 118.700 -0.065 0.000 2.491 212 N HA 0.323 5.063 4.740 0.000 0.000 0.274 212 N C -1.754 173.615 175.510 -0.235 0.000 1.023 212 N CA -0.233 52.731 53.050 -0.143 0.000 0.902 212 N CB 2.378 40.900 38.487 0.059 0.000 1.267 212 N HN 0.000 nan 8.380 nan 0.000 0.503 213 L N 3.211 124.177 121.223 -0.429 0.000 2.372 213 L HA 0.476 4.816 4.340 0.000 0.000 0.274 213 L C -1.732 174.839 176.870 -0.499 0.000 0.988 213 L CA -0.700 53.944 54.840 -0.327 0.000 0.833 213 L CB 0.624 42.571 42.059 -0.187 0.000 1.236 213 L HN 0.324 nan 8.230 nan 0.000 0.410 214 Y N 6.129 126.388 120.300 -0.068 0.000 2.369 214 Y HA 0.497 5.047 4.550 0.000 0.000 0.337 214 Y C 0.413 176.243 175.900 -0.115 0.000 0.961 214 Y CA -0.580 57.474 58.100 -0.077 0.000 1.186 214 Y CB 1.206 39.643 38.460 -0.039 0.000 1.139 214 Y HN 0.488 nan 8.280 nan 0.000 0.494 215 L N 2.205 123.390 121.223 -0.064 0.000 3.229 215 L HA 0.196 4.537 4.340 0.000 0.000 0.286 215 L C 0.582 177.338 176.870 -0.189 0.000 1.239 215 L CA -0.272 54.503 54.840 -0.108 0.000 1.035 215 L CB 0.292 42.289 42.059 -0.103 0.000 1.408 215 L HN 0.571 nan 8.230 nan 0.000 0.593 216 S N -0.044 115.472 115.700 -0.308 0.000 2.589 216 S HA 0.198 4.668 4.470 0.000 0.000 0.265 216 S C 0.553 174.983 174.600 -0.284 0.000 1.342 216 S CA -0.346 57.546 58.200 -0.513 0.000 1.005 216 S CB 0.597 63.077 63.200 -1.200 0.000 0.909 216 S HN 0.355 nan 8.310 nan 0.000 0.555 217 K N 0.792 121.064 120.400 -0.214 0.000 3.244 217 K HA -0.158 4.162 4.320 0.000 0.000 0.270 217 K C -0.363 176.151 176.600 -0.143 0.000 1.016 217 K CA 0.598 56.823 56.287 -0.102 0.000 0.754 217 K CB -1.839 30.624 32.500 -0.061 0.000 1.326 217 K HN 0.671 nan 8.250 nan 0.000 0.465 218 N N -0.686 117.918 118.700 -0.160 0.000 3.439 218 N HA 0.327 5.067 4.740 0.000 0.000 0.343 218 N C -0.444 174.946 175.510 -0.200 0.000 1.597 218 N CA -0.681 52.193 53.050 -0.293 0.000 0.733 218 N CB 0.808 39.168 38.487 -0.211 0.000 1.973 218 N HN 0.274 nan 8.380 nan 0.000 0.646 219 H N 0.052 119.107 119.070 -0.026 0.000 2.534 219 H HA 0.459 5.015 4.556 0.000 0.000 0.250 219 H C -0.468 174.849 175.328 -0.019 0.000 1.256 219 H CA -0.164 55.873 56.048 -0.017 0.000 1.000 219 H CB 0.335 30.089 29.762 -0.013 0.000 1.801 219 H HN 0.200 nan 8.280 nan 0.000 0.569 220 I N 0.694 121.298 120.570 0.056 0.000 2.342 220 I HA 0.105 4.275 4.170 0.000 0.000 0.291 220 I C 0.431 176.562 176.117 0.024 0.000 1.010 220 I CA 0.166 61.480 61.300 0.023 0.000 1.308 220 I CB 1.756 39.747 38.000 -0.015 0.000 1.400 220 I HN 0.330 nan 8.210 nan 0.000 0.488 221 S N 2.064 117.775 115.700 0.019 0.000 2.930 221 S HA 0.048 4.519 4.470 0.000 0.000 0.253 221 S C 0.275 174.879 174.600 0.006 0.000 1.083 221 S CA -0.165 58.044 58.200 0.015 0.000 0.836 221 S CB 0.331 63.540 63.200 0.016 0.000 0.814 221 S HN 0.682 nan 8.310 nan 0.000 0.467 222 D N 1.747 122.149 120.400 0.003 0.000 2.316 222 D HA 0.262 4.902 4.640 0.000 0.000 0.245 222 D C -0.018 176.278 176.300 -0.007 0.000 1.171 222 D CA -0.009 53.990 54.000 -0.002 0.000 0.856 222 D CB 0.794 41.592 40.800 -0.003 0.000 1.090 222 D HN 0.203 nan 8.370 nan 0.000 0.476 223 L N 3.875 125.094 121.223 -0.008 0.000 2.769 223 L HA 0.167 4.507 4.340 0.000 0.000 0.240 223 L C 2.035 178.896 176.870 -0.014 0.000 1.163 223 L CA -0.346 54.486 54.840 -0.013 0.000 0.962 223 L CB 0.067 42.119 42.059 -0.011 0.000 1.258 223 L HN 0.202 nan 8.230 nan 0.000 0.513 224 R N 2.153 122.646 120.500 -0.012 0.000 2.170 224 R HA -0.150 4.190 4.340 0.000 0.000 0.242 224 R C 2.081 178.371 176.300 -0.015 0.000 1.145 224 R CA 1.693 57.786 56.100 -0.012 0.000 0.984 224 R CB -0.427 29.867 30.300 -0.010 0.000 0.869 224 R HN 0.330 nan 8.270 nan 0.000 0.455 225 A N 0.002 122.811 122.820 -0.018 0.000 2.178 225 A HA -0.046 4.274 4.320 0.000 0.000 0.218 225 A C 1.875 179.444 177.584 -0.025 0.000 1.157 225 A CA 1.242 53.266 52.037 -0.022 0.000 0.689 225 A CB -0.420 18.565 19.000 -0.025 0.000 0.787 225 A HN 0.386 nan 8.150 nan 0.000 0.465 226 L N -1.771 119.438 121.223 -0.025 0.000 2.529 226 L HA 0.103 4.443 4.340 0.000 0.000 0.223 226 L C 2.751 179.607 176.870 -0.023 0.000 1.113 226 L CA 0.483 55.307 54.840 -0.027 0.000 0.861 226 L CB -0.463 41.578 42.059 -0.030 0.000 1.012 226 L HN 0.350 nan 8.230 nan 0.000 0.461 227 A N 1.139 123.948 122.820 -0.018 0.000 1.958 227 A HA -0.202 4.118 4.320 0.000 0.000 0.221 227 A C 2.209 179.783 177.584 -0.016 0.000 1.178 227 A CA 2.106 54.134 52.037 -0.015 0.000 0.642 227 A CB -0.981 18.011 19.000 -0.013 0.000 0.816 227 A HN 0.446 nan 8.150 nan 0.000 0.453 228 G N -1.352 107.437 108.800 -0.018 0.000 3.042 228 G HA2 0.379 4.340 3.960 0.000 0.000 0.212 228 G HA3 0.379 4.340 3.960 0.000 0.000 0.212 228 G C 0.396 175.285 174.900 -0.019 0.000 1.166 228 G CA -0.349 44.741 45.100 -0.017 0.000 0.767 228 G HN 0.387 nan 8.290 nan 0.000 0.546 229 L N 0.749 121.958 121.223 -0.022 0.000 2.313 229 L HA 0.304 4.644 4.340 0.000 0.000 0.282 229 L C 0.916 177.773 176.870 -0.022 0.000 1.092 229 L CA -0.200 54.625 54.840 -0.025 0.000 0.831 229 L CB 1.368 43.408 42.059 -0.032 0.000 1.159 229 L HN 0.076 nan 8.230 nan 0.000 0.442 230 K N 1.814 122.202 120.400 -0.019 0.000 2.355 230 K HA 0.142 4.462 4.320 0.000 0.000 0.198 230 K C 0.527 177.118 176.600 -0.015 0.000 1.039 230 K CA 0.224 56.502 56.287 -0.016 0.000 1.075 230 K CB 0.420 32.913 32.500 -0.012 0.000 0.870 230 K HN 0.554 nan 8.250 nan 0.000 0.540 231 N N 0.587 119.276 118.700 -0.019 0.000 2.187 231 N HA 0.150 4.891 4.740 0.000 0.000 0.212 231 N C -0.644 174.853 175.510 -0.022 0.000 1.152 231 N CA -0.206 52.834 53.050 -0.017 0.000 0.872 231 N CB 0.523 39.002 38.487 -0.014 0.000 1.025 231 N HN -0.062 nan 8.380 nan 0.000 0.514 232 L N 1.074 122.278 121.223 -0.031 0.000 2.513 232 L HA 0.016 4.356 4.340 0.000 0.000 0.272 232 L C 0.503 177.351 176.870 -0.036 0.000 1.187 232 L CA 0.447 55.260 54.840 -0.045 0.000 0.895 232 L CB 0.599 42.625 42.059 -0.055 0.000 1.147 232 L HN 0.228 nan 8.230 nan 0.000 0.483 233 D N 1.644 122.021 120.400 -0.039 0.000 2.514 233 D HA 0.125 4.765 4.640 0.000 0.000 0.249 233 D C -0.104 176.175 176.300 -0.035 0.000 1.036 233 D CA 0.700 54.687 54.000 -0.022 0.000 0.911 233 D CB 1.146 41.945 40.800 -0.002 0.000 1.145 233 D HN 0.190 nan 8.370 nan 0.000 0.495 234 V N 2.217 122.084 119.914 -0.078 0.000 2.483 234 V HA 0.413 4.533 4.120 0.000 0.000 0.297 234 V C -1.026 174.924 176.094 -0.239 0.000 1.027 234 V CA -0.779 61.444 62.300 -0.128 0.000 0.855 234 V CB 2.463 34.206 31.823 -0.133 0.000 0.995 234 V HN -0.012 nan 8.190 nan 0.000 0.424 235 L N 4.956 126.073 121.223 -0.177 0.000 2.482 235 L HA 0.647 4.987 4.340 0.000 0.000 0.269 235 L C -0.663 176.141 176.870 -0.110 0.000 0.967 235 L CA 0.075 54.805 54.840 -0.183 0.000 0.851 235 L CB 2.042 44.037 42.059 -0.106 0.000 1.242 235 L HN 0.691 nan 8.230 nan 0.000 0.404 236 E N 6.164 126.277 120.200 -0.145 0.000 2.165 236 E HA 0.418 4.768 4.350 0.000 0.000 0.266 236 E C -0.359 176.148 176.600 -0.155 0.000 0.889 236 E CA -0.326 56.046 56.400 -0.046 0.000 0.756 236 E CB 2.064 31.780 29.700 0.027 0.000 1.131 236 E HN 0.673 nan 8.360 nan 0.000 0.411 237 L N 3.260 124.426 121.223 -0.095 0.000 3.184 237 L HA 0.226 4.567 4.340 0.000 0.000 0.283 237 L C 0.009 176.825 176.870 -0.090 0.000 1.218 237 L CA -0.409 54.360 54.840 -0.119 0.000 1.028 237 L CB 0.127 42.163 42.059 -0.038 0.000 1.400 237 L HN 0.462 nan 8.230 nan 0.000 0.591 238 F N -1.748 118.214 119.950 0.020 0.000 2.399 238 F HA 0.433 4.960 4.527 0.000 0.000 0.313 238 F C 1.359 177.175 175.800 0.028 0.000 1.202 238 F CA -0.641 57.373 58.000 0.024 0.000 1.192 238 F CB 0.080 39.096 39.000 0.027 0.000 1.256 238 F HN -0.034 nan 8.300 nan 0.000 0.558 239 S N 0.036 115.919 115.700 0.306 0.000 3.749 239 S HA -0.191 4.279 4.470 0.000 0.000 0.348 239 S C -0.304 174.343 174.600 0.078 0.000 1.045 239 S CA 0.356 58.675 58.200 0.198 0.000 1.051 239 S CB -1.612 61.754 63.200 0.276 0.000 0.898 239 S HN 0.710 nan 8.310 nan 0.000 0.472 240 Q N 0.977 120.814 119.800 0.063 0.000 2.293 240 Q HA 0.473 4.813 4.340 0.000 0.000 0.251 240 Q C 0.302 176.359 176.000 0.095 0.000 0.930 240 Q CA -0.014 55.823 55.803 0.057 0.000 0.893 240 Q CB 0.969 29.732 28.738 0.043 0.000 1.215 240 Q HN 0.446 nan 8.270 nan 0.000 0.425 241 E N 1.427 121.723 120.200 0.160 0.000 2.183 241 E HA 0.308 4.658 4.350 0.000 0.000 0.250 241 E C -1.297 175.351 176.600 0.079 0.000 0.901 241 E CA -0.263 56.217 56.400 0.134 0.000 0.741 241 E CB 0.080 29.876 29.700 0.161 0.000 1.182 241 E HN 0.573 nan 8.360 nan 0.000 0.425 242 C N 0.000 119.317 119.300 0.028 0.000 2.653 242 C HA 0.000 4.460 4.460 0.000 0.000 0.325 242 C CA 0.000 59.010 59.018 -0.014 0.000 1.963 242 C CB 0.000 27.748 27.740 0.013 0.000 2.134 242 C HN 0.000 nan 8.230 nan 0.000 0.568