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 2a9a_1_B DATA FIRST_RESID 108 DATA SEQUENCE RVNSQKPFNA EPPAELLAER FLTPNELFFT RNHLPVPAVE PSSYRLRVDG DATA SEQUENCE PGGGTLSLSL AELRSRFPKH EVTATLQCAG NRRSEMSRVR PVKGLPWDIG DATA SEQUENCE AISTARWGGA RLRDVLLHAG FPEELQGEWH VCFEGLDADP GGAPYGASIP DATA SEQUENCE YGRALSPAAD VLLAYEMNGT ELPRDHGFPV RVVVPGVVGA RSVKWLRRVA DATA SEQUENCE VSPDESPSHW QQNDYKGFSP CVDWDTVDYR TAPAIQELPV QSAVTQPRPG DATA SEQUENCE AAVPPGELTV KGYAWSGGGR EVVRVDVSLD GGRTWKVARL MGDKAPPGRA DATA SEQUENCE WAWALWELTV PVEAGTELEI VCKAVDSSYN VQPDSVAPIW NLRGVLSTAW DATA SEQUENCE HRVRVSVQD 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 108 R HA 0.000 nan 4.340 nan 0.000 0.208 108 R C 0.000 176.322 176.300 0.037 0.000 0.893 108 R CA 0.000 56.146 56.100 0.076 0.000 0.921 108 R CB 0.000 30.350 30.300 0.083 0.000 0.687 109 V N 4.780 124.690 119.914 -0.006 0.000 2.408 109 V HA 0.106 4.221 4.120 -0.008 0.000 0.267 109 V C 0.703 176.693 176.094 -0.173 0.000 1.047 109 V CA -0.102 62.116 62.300 -0.136 0.000 0.937 109 V CB 1.204 32.970 31.823 -0.095 0.000 0.999 109 V HN 0.807 nan 8.190 nan 0.000 0.472 110 N N 2.429 120.955 118.700 -0.290 0.000 2.205 110 N HA 0.136 4.871 4.740 -0.008 0.000 0.201 110 N C 0.125 175.457 175.510 -0.297 0.000 1.128 110 N CA -0.046 52.827 53.050 -0.294 0.000 0.867 110 N CB 0.840 39.097 38.487 -0.384 0.000 0.996 110 N HN 0.488 nan 8.380 nan 0.000 0.503 111 S N -0.918 114.582 115.700 -0.333 0.000 2.562 111 S HA 0.241 4.706 4.470 -0.008 0.000 0.274 111 S C -0.533 173.901 174.600 -0.277 0.000 1.160 111 S CA -0.571 57.475 58.200 -0.257 0.000 0.933 111 S CB 1.385 64.438 63.200 -0.246 0.000 1.100 111 S HN 0.006 nan 8.310 nan 0.000 0.468 112 Q N 2.317 122.062 119.800 -0.093 0.000 2.287 112 Q HA 0.312 4.647 4.340 -0.008 0.000 0.201 112 Q C -0.395 175.696 176.000 0.152 0.000 0.946 112 Q CA 1.000 56.851 55.803 0.081 0.000 0.868 112 Q CB 0.223 29.020 28.738 0.100 0.000 0.967 112 Q HN 0.653 nan 8.270 nan 0.000 0.516 113 K N 1.776 122.215 120.400 0.064 0.000 2.572 113 K HA 0.360 4.675 4.320 -0.008 0.000 0.244 113 K C -2.346 174.274 176.600 0.033 0.000 0.965 113 K CA -1.324 55.001 56.287 0.063 0.000 0.943 113 K CB 1.825 34.352 32.500 0.045 0.000 1.154 113 K HN 0.034 nan 8.250 nan 0.000 0.447 114 P HA 0.183 nan 4.420 nan 0.000 0.277 114 P C -0.867 176.476 177.300 0.071 0.000 1.271 114 P CA -0.601 62.541 63.100 0.070 0.000 0.795 114 P CB 0.513 32.248 31.700 0.059 0.000 1.101 115 F N 1.266 121.209 119.950 -0.012 0.000 2.410 115 F HA 0.348 4.871 4.527 -0.008 0.000 0.348 115 F C 0.038 175.841 175.800 0.005 0.000 1.106 115 F CA -0.052 57.943 58.000 -0.007 0.000 1.163 115 F CB 0.417 39.416 39.000 -0.002 0.000 1.129 115 F HN 0.141 nan 8.300 nan 0.000 0.516 116 N N 4.575 122.781 118.700 -0.824 0.000 2.336 116 N HA 0.725 5.461 4.740 -0.008 0.000 0.290 116 N C -1.743 173.440 175.510 -0.546 0.000 1.058 116 N CA -0.667 52.114 53.050 -0.448 0.000 0.865 116 N CB 2.046 40.334 38.487 -0.331 0.000 1.581 116 N HN 0.683 nan 8.380 nan 0.000 0.480 117 A N 1.219 124.006 122.820 -0.054 0.000 2.605 117 A HA 0.566 4.882 4.320 -0.008 0.000 0.294 117 A C -1.427 176.430 177.584 0.455 0.000 1.062 117 A CA -0.791 51.297 52.037 0.085 0.000 0.682 117 A CB 1.728 20.768 19.000 0.066 0.000 1.278 117 A HN 0.691 nan 8.150 nan 0.000 0.410 118 E N 1.508 121.936 120.200 0.380 0.000 2.312 118 E HA 0.737 5.082 4.350 -0.008 0.000 0.267 118 E C -2.937 173.786 176.600 0.206 0.000 0.894 118 E CA -2.229 54.379 56.400 0.347 0.000 0.773 118 E CB 2.556 32.463 29.700 0.346 0.000 1.241 118 E HN 0.333 nan 8.360 nan 0.000 0.432 119 P HA 0.181 nan 4.420 nan 0.000 0.271 119 P C -2.408 174.949 177.300 0.095 0.000 1.218 119 P CA -1.367 61.799 63.100 0.111 0.000 0.780 119 P CB -0.295 31.452 31.700 0.078 0.000 0.901 120 P HA -0.005 nan 4.420 nan 0.000 0.266 120 P C 0.719 178.059 177.300 0.067 0.000 1.195 120 P CA 0.161 63.306 63.100 0.073 0.000 0.768 120 P CB 0.302 32.040 31.700 0.062 0.000 0.838 121 A N 3.235 126.096 122.820 0.069 0.000 2.024 121 A HA -0.215 4.101 4.320 -0.008 0.000 0.220 121 A C 1.813 179.422 177.584 0.043 0.000 1.164 121 A CA 1.596 53.673 52.037 0.068 0.000 0.643 121 A CB -0.965 18.082 19.000 0.077 0.000 0.806 121 A HN 0.526 nan 8.150 nan 0.000 0.451 122 E N -0.178 120.044 120.200 0.036 0.000 2.265 122 E HA -0.076 4.269 4.350 -0.008 0.000 0.196 122 E C 1.624 178.234 176.600 0.016 0.000 0.996 122 E CA 0.963 57.374 56.400 0.020 0.000 0.832 122 E CB -0.196 29.517 29.700 0.021 0.000 0.756 122 E HN 0.684 nan 8.360 nan 0.000 0.491 123 L N -0.493 120.748 121.223 0.030 0.000 2.470 123 L HA 0.150 4.485 4.340 -0.008 0.000 0.219 123 L C 2.077 178.969 176.870 0.037 0.000 1.071 123 L CA -0.102 54.757 54.840 0.030 0.000 0.850 123 L CB -0.105 41.978 42.059 0.040 0.000 1.040 123 L HN 0.143 nan 8.230 nan 0.000 0.475 124 L N 0.849 122.101 121.223 0.049 0.000 2.034 124 L HA -0.271 4.064 4.340 -0.008 0.000 0.217 124 L C 1.811 178.735 176.870 0.089 0.000 1.077 124 L CA 2.166 57.051 54.840 0.077 0.000 0.769 124 L CB -0.133 41.982 42.059 0.093 0.000 0.890 124 L HN 0.346 nan 8.230 nan 0.000 0.435 125 A N -2.087 120.724 122.820 -0.015 0.000 2.594 125 A HA 0.130 4.445 4.320 -0.008 0.000 0.287 125 A C 1.418 178.931 177.584 -0.118 0.000 1.227 125 A CA -0.378 51.561 52.037 -0.165 0.000 0.952 125 A CB 0.034 18.859 19.000 -0.291 0.000 1.161 125 A HN 0.309 nan 8.150 nan 0.000 0.524 126 E N 0.897 121.076 120.200 -0.035 0.000 2.106 126 E HA -0.043 4.303 4.350 -0.008 0.000 0.192 126 E C 0.454 177.058 176.600 0.007 0.000 0.984 126 E CA 0.916 57.304 56.400 -0.021 0.000 0.806 126 E CB 0.093 29.793 29.700 0.000 0.000 0.750 126 E HN 0.603 nan 8.360 nan 0.000 0.458 127 R N -0.759 119.772 120.500 0.052 0.000 2.750 127 R HA 0.247 4.582 4.340 -0.008 0.000 0.281 127 R C 0.612 177.041 176.300 0.215 0.000 0.972 127 R CA -0.527 55.641 56.100 0.113 0.000 0.912 127 R CB 0.922 31.281 30.300 0.098 0.000 1.187 127 R HN -0.059 nan 8.270 nan 0.000 0.464 128 F N 1.899 121.917 119.950 0.114 0.000 2.102 128 F HA 0.045 4.567 4.527 -0.008 0.000 0.298 128 F C 0.361 176.375 175.800 0.357 0.000 1.105 128 F CA 1.239 59.388 58.000 0.248 0.000 1.239 128 F CB 0.307 39.403 39.000 0.159 0.000 0.991 128 F HN 0.236 nan 8.300 nan 0.000 0.474 129 L N 1.722 123.007 121.223 0.104 0.000 2.264 129 L HA 0.251 4.587 4.340 -0.008 0.000 0.289 129 L C 0.050 176.906 176.870 -0.023 0.000 1.044 129 L CA -0.620 54.171 54.840 -0.081 0.000 0.807 129 L CB 1.118 43.148 42.059 -0.048 0.000 1.192 129 L HN -0.132 nan 8.230 nan 0.000 0.425 130 T N 4.541 119.046 114.554 -0.082 0.000 2.799 130 T HA 0.175 4.521 4.350 -0.008 0.000 0.296 130 T C -2.247 172.441 174.700 -0.021 0.000 0.947 130 T CA -1.001 61.075 62.100 -0.041 0.000 1.141 130 T CB 0.547 69.314 68.868 -0.168 0.000 0.891 130 T HN 0.303 nan 8.240 nan 0.000 0.533 131 P HA 0.077 nan 4.420 nan 0.000 0.266 131 P C 0.750 178.042 177.300 -0.013 0.000 1.193 131 P CA -0.204 62.884 63.100 -0.019 0.000 0.770 131 P CB 0.490 32.192 31.700 0.003 0.000 0.836 132 N N 1.779 120.436 118.700 -0.071 0.000 2.137 132 N HA -0.174 4.561 4.740 -0.008 0.000 0.190 132 N C 1.089 176.610 175.510 0.018 0.000 1.017 132 N CA 1.478 54.464 53.050 -0.107 0.000 0.859 132 N CB -0.404 38.002 38.487 -0.135 0.000 1.002 132 N HN 0.540 nan 8.380 nan 0.000 0.428 133 E N -0.134 120.087 120.200 0.035 0.000 2.347 133 E HA 0.066 4.411 4.350 -0.008 0.000 0.196 133 E C 1.631 178.297 176.600 0.109 0.000 1.008 133 E CA 0.217 56.660 56.400 0.071 0.000 0.852 133 E CB 0.105 29.828 29.700 0.039 0.000 0.783 133 E HN 0.302 nan 8.360 nan 0.000 0.505 134 L N -0.525 120.759 121.223 0.103 0.000 2.470 134 L HA 0.203 4.538 4.340 -0.008 0.000 0.219 134 L C 0.236 177.194 176.870 0.147 0.000 1.071 134 L CA -0.180 54.726 54.840 0.109 0.000 0.850 134 L CB 0.221 42.319 42.059 0.064 0.000 1.040 134 L HN 0.148 nan 8.230 nan 0.000 0.475 135 F N 2.259 122.196 119.950 -0.022 0.000 2.580 135 F HA -0.131 4.391 4.527 -0.008 0.000 0.398 135 F C 0.669 176.522 175.800 0.089 0.000 1.023 135 F CA -0.511 57.441 58.000 -0.080 0.000 1.188 135 F CB 0.032 38.790 39.000 -0.402 0.000 1.005 135 F HN -0.012 nan 8.300 nan 0.000 0.546 136 F N 3.757 123.704 119.950 -0.005 0.000 2.589 136 F HA 0.374 4.896 4.527 -0.008 0.000 0.352 136 F C -0.071 175.942 175.800 0.355 0.000 1.168 136 F CA -0.701 57.366 58.000 0.111 0.000 1.353 136 F CB -0.179 38.742 39.000 -0.132 0.000 1.116 136 F HN 0.335 nan 8.300 nan 0.000 0.608 137 T N 4.697 119.381 114.554 0.218 0.000 2.840 137 T HA 0.377 4.722 4.350 -0.008 0.000 0.287 137 T C -0.821 174.010 174.700 0.217 0.000 0.991 137 T CA -0.729 61.420 62.100 0.082 0.000 0.964 137 T CB 0.977 69.966 68.868 0.201 0.000 0.954 137 T HN 0.603 nan 8.240 nan 0.000 0.438 138 R N 3.630 124.170 120.500 0.067 0.000 2.435 138 R HA 0.396 4.732 4.340 -0.008 0.000 0.308 138 R C -1.374 174.917 176.300 -0.014 0.000 0.975 138 R CA -0.601 55.592 56.100 0.154 0.000 0.867 138 R CB 0.669 31.131 30.300 0.270 0.000 1.171 138 R HN 0.568 nan 8.270 nan 0.000 0.470 139 N N 2.445 121.140 118.700 -0.009 0.000 2.354 139 N HA 0.208 4.943 4.740 -0.008 0.000 0.287 139 N C 0.093 175.545 175.510 -0.097 0.000 1.016 139 N CA -0.495 52.568 53.050 0.021 0.000 0.871 139 N CB 1.577 40.156 38.487 0.152 0.000 1.299 139 N HN 0.517 nan 8.380 nan 0.000 0.482 140 H N 0.489 119.523 119.070 -0.060 0.000 2.482 140 H HA 0.311 4.863 4.556 -0.008 0.000 0.286 140 H C 0.127 175.477 175.328 0.037 0.000 1.017 140 H CA 0.911 56.945 56.048 -0.024 0.000 1.322 140 H CB 0.565 30.209 29.762 -0.198 0.000 1.426 140 H HN 0.338 nan 8.280 nan 0.000 0.546 141 L N -0.756 120.538 121.223 0.119 0.000 2.322 141 L HA 0.440 4.775 4.340 -0.008 0.000 0.252 141 L C -2.367 174.496 176.870 -0.012 0.000 1.055 141 L CA -2.637 52.248 54.840 0.076 0.000 0.849 141 L CB 1.681 43.794 42.059 0.090 0.000 1.446 141 L HN -0.219 nan 8.230 nan 0.000 0.416 142 P HA -0.001 nan 4.420 nan 0.000 0.264 142 P C -0.744 176.398 177.300 -0.264 0.000 1.183 142 P CA -0.128 62.911 63.100 -0.101 0.000 0.763 142 P CB 0.330 31.983 31.700 -0.079 0.000 0.807 143 V N 6.716 126.457 119.914 -0.288 0.000 2.446 143 V HA 0.080 4.195 4.120 -0.008 0.000 0.276 143 V C -1.681 174.083 176.094 -0.551 0.000 1.030 143 V CA -1.073 60.895 62.300 -0.553 0.000 1.033 143 V CB -0.155 31.519 31.823 -0.249 0.000 0.993 143 V HN 0.585 nan 8.190 nan 0.000 0.477 144 P HA 0.229 nan 4.420 nan 0.000 0.268 144 P C -0.503 176.633 177.300 -0.272 0.000 1.205 144 P CA -0.060 62.747 63.100 -0.489 0.000 0.771 144 P CB 0.609 31.981 31.700 -0.545 0.000 0.858 145 A N 3.502 126.251 122.820 -0.119 0.000 2.582 145 A HA 0.384 4.700 4.320 -0.008 0.000 0.336 145 A C -0.200 177.410 177.584 0.044 0.000 1.445 145 A CA -0.525 51.500 52.037 -0.020 0.000 0.997 145 A CB -0.241 18.744 19.000 -0.026 0.000 1.148 145 A HN 0.361 nan 8.150 nan 0.000 0.514 146 V N 3.014 123.004 119.914 0.127 0.000 2.432 146 V HA 0.138 4.254 4.120 -0.008 0.000 0.271 146 V C 0.615 176.824 176.094 0.192 0.000 1.046 146 V CA -0.486 61.902 62.300 0.147 0.000 0.945 146 V CB 1.265 33.162 31.823 0.124 0.000 0.992 146 V HN 0.834 nan 8.190 nan 0.000 0.471 147 E N 8.487 128.774 120.200 0.145 0.000 2.217 147 E HA 0.164 4.509 4.350 -0.008 0.000 0.279 147 E C -1.602 175.094 176.600 0.160 0.000 1.068 147 E CA -1.883 54.601 56.400 0.141 0.000 0.882 147 E CB 1.746 31.503 29.700 0.095 0.000 1.039 147 E HN 0.400 nan 8.360 nan 0.000 0.418 148 P HA -0.140 nan 4.420 nan 0.000 0.218 148 P C 1.273 178.650 177.300 0.130 0.000 1.149 148 P CA 1.048 64.229 63.100 0.135 0.000 0.817 148 P CB 0.171 31.999 31.700 0.213 0.000 0.785 149 S N 0.424 116.190 115.700 0.110 0.000 2.368 149 S HA -0.107 4.358 4.470 -0.008 0.000 0.224 149 S C 2.074 176.729 174.600 0.092 0.000 1.029 149 S CA 1.541 59.793 58.200 0.088 0.000 0.988 149 S CB -1.529 61.708 63.200 0.062 0.000 0.838 149 S HN 0.308 nan 8.310 nan 0.000 0.462 150 S N -0.338 115.420 115.700 0.097 0.000 2.593 150 S HA 0.166 4.631 4.470 -0.008 0.000 0.217 150 S C 0.362 175.015 174.600 0.089 0.000 0.966 150 S CA -0.753 57.492 58.200 0.075 0.000 0.914 150 S CB -0.948 62.287 63.200 0.058 0.000 0.776 150 S HN 0.603 nan 8.310 nan 0.000 0.523 151 Y N 3.520 123.826 120.300 0.009 0.000 2.620 151 Y HA 0.363 4.909 4.550 -0.008 0.000 0.330 151 Y C 0.191 176.093 175.900 0.003 0.000 1.186 151 Y CA -0.108 57.992 58.100 -0.000 0.000 1.467 151 Y CB 0.388 38.828 38.460 -0.032 0.000 1.262 151 Y HN 0.073 nan 8.280 nan 0.000 0.550 152 R N 6.581 126.626 120.500 -0.758 0.000 2.574 152 R HA 0.324 4.659 4.340 -0.008 0.000 0.288 152 R C -1.849 173.984 176.300 -0.778 0.000 1.004 152 R CA -1.261 54.468 56.100 -0.618 0.000 0.895 152 R CB 1.747 31.899 30.300 -0.247 0.000 1.191 152 R HN 0.772 nan 8.270 nan 0.000 0.444 153 L N 2.993 123.905 121.223 -0.519 0.000 2.290 153 L HA 0.409 4.744 4.340 -0.008 0.000 0.284 153 L C 0.190 177.009 176.870 -0.086 0.000 1.078 153 L CA -0.043 54.660 54.840 -0.229 0.000 0.815 153 L CB 0.607 42.659 42.059 -0.013 0.000 1.162 153 L HN 0.516 nan 8.230 nan 0.000 0.435 154 R N 4.565 125.041 120.500 -0.040 0.000 2.265 154 R HA 0.632 4.968 4.340 -0.008 0.000 0.319 154 R C -1.545 174.794 176.300 0.064 0.000 1.006 154 R CA -0.550 55.558 56.100 0.013 0.000 0.880 154 R CB 1.387 31.695 30.300 0.013 0.000 1.077 154 R HN 0.586 nan 8.270 nan 0.000 0.454 155 V N 4.229 124.197 119.914 0.090 0.000 2.380 155 V HA 0.330 4.445 4.120 -0.008 0.000 0.286 155 V C -1.332 174.860 176.094 0.164 0.000 1.015 155 V CA -0.847 61.534 62.300 0.136 0.000 0.834 155 V CB 1.593 33.506 31.823 0.150 0.000 1.009 155 V HN 0.819 nan 8.190 nan 0.000 0.428 156 D N 6.157 126.663 120.400 0.176 0.000 2.359 156 D HA 0.356 4.991 4.640 -0.008 0.000 0.250 156 D C 0.850 177.325 176.300 0.290 0.000 1.264 156 D CA 0.707 54.814 54.000 0.179 0.000 0.911 156 D CB 1.372 42.262 40.800 0.150 0.000 1.056 156 D HN 0.850 nan 8.370 nan 0.000 0.499 157 G N 3.017 111.911 108.800 0.157 0.000 2.716 157 G HA2 0.087 4.042 3.960 -0.008 0.000 0.251 157 G HA3 0.087 4.042 3.960 -0.008 0.000 0.251 157 G C -1.057 173.734 174.900 -0.182 0.000 1.224 157 G CA -0.819 44.238 45.100 -0.071 0.000 0.891 157 G HN 0.248 nan 8.290 nan 0.000 0.561 158 P HA -0.054 nan 4.420 nan 0.000 0.218 158 P C 1.632 178.850 177.300 -0.137 0.000 1.149 158 P CA 1.663 64.514 63.100 -0.415 0.000 0.817 158 P CB 0.063 31.378 31.700 -0.641 0.000 0.785 159 G N -1.500 107.214 108.800 -0.144 0.000 2.683 159 G HA2 0.275 4.230 3.960 -0.008 0.000 0.213 159 G HA3 0.275 4.230 3.960 -0.008 0.000 0.213 159 G C 1.149 176.034 174.900 -0.025 0.000 1.142 159 G CA 0.718 45.776 45.100 -0.070 0.000 0.793 159 G HN 0.476 nan 8.290 nan 0.000 0.534 160 G N -1.335 107.457 108.800 -0.012 0.000 2.551 160 G HA2 0.075 4.030 3.960 -0.008 0.000 0.186 160 G HA3 0.075 4.030 3.960 -0.008 0.000 0.186 160 G C 0.815 175.721 174.900 0.011 0.000 1.002 160 G CA 0.164 45.271 45.100 0.013 0.000 0.723 160 G HN 0.871 nan 8.290 nan 0.000 0.481 161 G N -0.269 108.524 108.800 -0.011 0.000 2.750 161 G HA2 0.462 4.418 3.960 -0.008 0.000 0.250 161 G HA3 0.462 4.418 3.960 -0.008 0.000 0.250 161 G C -0.278 174.634 174.900 0.021 0.000 1.230 161 G CA 1.083 46.179 45.100 -0.006 0.000 0.883 161 G HN 0.668 nan 8.290 nan 0.000 0.573 162 T N 0.957 115.526 114.554 0.025 0.000 2.949 162 T HA 0.277 4.622 4.350 -0.008 0.000 0.300 162 T C -0.264 174.465 174.700 0.048 0.000 0.988 162 T CA -0.405 61.722 62.100 0.045 0.000 0.993 162 T CB 1.084 69.975 68.868 0.039 0.000 0.984 162 T HN 0.419 nan 8.240 nan 0.000 0.442 163 L N 3.692 124.960 121.223 0.075 0.000 2.315 163 L HA 0.542 4.877 4.340 -0.008 0.000 0.283 163 L C 0.026 176.947 176.870 0.085 0.000 1.089 163 L CA -0.032 54.867 54.840 0.097 0.000 0.833 163 L CB 0.772 42.922 42.059 0.151 0.000 1.170 163 L HN 0.573 nan 8.230 nan 0.000 0.442 164 S N 6.240 121.978 115.700 0.064 0.000 2.456 164 S HA 0.600 5.066 4.470 -0.008 0.000 0.316 164 S C -0.681 173.944 174.600 0.041 0.000 1.089 164 S CA -0.681 57.537 58.200 0.030 0.000 1.101 164 S CB 0.714 63.917 63.200 0.004 0.000 0.995 164 S HN 0.590 nan 8.310 nan 0.000 0.468 165 L N 4.381 125.623 121.223 0.031 0.000 2.341 165 L HA 0.530 4.866 4.340 -0.008 0.000 0.278 165 L C 0.570 177.457 176.870 0.028 0.000 1.005 165 L CA -0.730 54.148 54.840 0.065 0.000 0.818 165 L CB 2.206 44.346 42.059 0.136 0.000 1.259 165 L HN 0.758 nan 8.230 nan 0.000 0.418 166 S N 1.660 117.389 115.700 0.049 0.000 2.645 166 S HA 0.202 4.667 4.470 -0.008 0.000 0.266 166 S C 0.795 175.471 174.600 0.127 0.000 1.258 166 S CA -0.699 57.545 58.200 0.072 0.000 0.990 166 S CB 1.240 64.472 63.200 0.053 0.000 0.967 166 S HN 0.579 nan 8.310 nan 0.000 0.556 167 L N 1.213 122.542 121.223 0.177 0.000 2.083 167 L HA 0.054 4.389 4.340 -0.008 0.000 0.209 167 L C 2.519 179.371 176.870 -0.029 0.000 1.083 167 L CA 2.289 57.174 54.840 0.076 0.000 0.752 167 L CB -1.580 40.481 42.059 0.003 0.000 0.899 167 L HN 0.924 nan 8.230 nan 0.000 0.433 168 A N -0.760 122.053 122.820 -0.010 0.000 1.877 168 A HA -0.214 4.102 4.320 -0.008 0.000 0.216 168 A C 2.170 179.730 177.584 -0.040 0.000 1.186 168 A CA 1.760 53.772 52.037 -0.041 0.000 0.620 168 A CB -0.603 18.386 19.000 -0.018 0.000 0.822 168 A HN 0.596 nan 8.150 nan 0.000 0.443 169 E N -0.747 119.451 120.200 -0.002 0.000 2.077 169 E HA -0.178 4.168 4.350 -0.008 0.000 0.193 169 E C 1.923 178.552 176.600 0.048 0.000 0.989 169 E CA 1.093 57.493 56.400 -0.000 0.000 0.800 169 E CB -0.263 29.457 29.700 0.034 0.000 0.746 169 E HN 0.453 nan 8.360 nan 0.000 0.452 170 L N 1.391 122.684 121.223 0.117 0.000 2.042 170 L HA -0.213 4.122 4.340 -0.008 0.000 0.210 170 L C 2.127 179.119 176.870 0.204 0.000 1.076 170 L CA 1.804 56.792 54.840 0.247 0.000 0.749 170 L CB -0.150 42.017 42.059 0.180 0.000 0.893 170 L HN -0.043 nan 8.230 nan 0.000 0.432 171 R N -1.261 119.185 120.500 -0.091 0.000 2.090 171 R HA -0.049 4.287 4.340 -0.008 0.000 0.228 171 R C 2.306 178.586 176.300 -0.033 0.000 1.110 171 R CA 1.351 57.328 56.100 -0.205 0.000 0.973 171 R CB -0.351 29.687 30.300 -0.436 0.000 0.869 171 R HN 0.606 nan 8.270 nan 0.000 0.440 172 S N 0.230 115.894 115.700 -0.060 0.000 2.456 172 S HA 0.043 4.508 4.470 -0.008 0.000 0.224 172 S C 1.860 176.366 174.600 -0.157 0.000 1.035 172 S CA -0.032 58.121 58.200 -0.079 0.000 0.940 172 S CB 0.091 63.246 63.200 -0.076 0.000 0.799 172 S HN 0.178 nan 8.310 nan 0.000 0.508 173 R N -0.058 120.258 120.500 -0.307 0.000 2.236 173 R HA 0.268 4.603 4.340 -0.008 0.000 0.208 173 R C -0.700 175.046 176.300 -0.923 0.000 1.036 173 R CA 0.496 56.201 56.100 -0.659 0.000 1.001 173 R CB -0.050 29.630 30.300 -1.035 0.000 0.896 173 R HN 0.404 nan 8.270 nan 0.000 0.464 174 F N 1.278 121.201 119.950 -0.044 0.000 2.520 174 F HA 0.363 4.885 4.527 -0.008 0.000 0.322 174 F C -2.009 173.815 175.800 0.040 0.000 1.103 174 F CA -3.575 54.417 58.000 -0.013 0.000 0.926 174 F CB 1.022 40.020 39.000 -0.004 0.000 1.154 174 F HN -0.221 nan 8.300 nan 0.000 0.453 175 P HA 0.072 nan 4.420 nan 0.000 0.271 175 P C -0.677 176.732 177.300 0.182 0.000 1.220 175 P CA -0.466 62.719 63.100 0.141 0.000 0.768 175 P CB 0.879 32.637 31.700 0.096 0.000 0.848 176 K N 2.877 123.386 120.400 0.183 0.000 2.401 176 K HA 0.061 4.376 4.320 -0.008 0.000 0.278 176 K C -0.199 176.508 176.600 0.177 0.000 1.018 176 K CA -0.138 56.259 56.287 0.183 0.000 0.981 176 K CB 0.174 32.789 32.500 0.191 0.000 0.933 176 K HN 0.614 nan 8.250 nan 0.000 0.477 177 H N 3.181 122.254 119.070 0.006 0.000 2.538 177 H HA 0.248 4.799 4.556 -0.008 0.000 0.353 177 H C -1.168 174.151 175.328 -0.015 0.000 1.109 177 H CA -0.790 55.262 56.048 0.006 0.000 1.192 177 H CB 1.363 31.127 29.762 0.003 0.000 1.555 177 H HN 0.672 nan 8.280 nan 0.000 0.518 178 E N 3.981 124.021 120.200 -0.266 0.000 2.158 178 E HA 0.364 4.709 4.350 -0.008 0.000 0.271 178 E C -1.154 175.247 176.600 -0.332 0.000 0.911 178 E CA -0.971 55.287 56.400 -0.237 0.000 0.767 178 E CB 2.743 32.391 29.700 -0.087 0.000 1.120 178 E HN 0.214 nan 8.360 nan 0.000 0.405 179 V N 2.746 122.543 119.914 -0.195 0.000 2.525 179 V HA 0.205 4.320 4.120 -0.008 0.000 0.299 179 V C -0.210 175.947 176.094 0.105 0.000 1.034 179 V CA -0.838 61.427 62.300 -0.059 0.000 0.863 179 V CB 2.068 33.819 31.823 -0.120 0.000 0.999 179 V HN 0.678 nan 8.190 nan 0.000 0.423 180 T N 4.802 119.447 114.554 0.151 0.000 2.737 180 T HA 0.666 5.011 4.350 -0.008 0.000 0.296 180 T C 0.116 174.975 174.700 0.264 0.000 0.922 180 T CA 0.039 62.225 62.100 0.144 0.000 1.079 180 T CB 0.832 69.799 68.868 0.166 0.000 0.892 180 T HN 0.995 nan 8.240 nan 0.000 0.514 181 A N 3.255 126.237 122.820 0.271 0.000 2.486 181 A HA 0.700 5.015 4.320 -0.008 0.000 0.300 181 A C 0.023 177.704 177.584 0.162 0.000 1.048 181 A CA -0.868 51.344 52.037 0.292 0.000 0.696 181 A CB 1.393 20.510 19.000 0.194 0.000 1.278 181 A HN 0.585 nan 8.150 nan 0.000 0.405 182 T N 2.614 117.147 114.554 -0.036 0.000 2.806 182 T HA 0.506 4.851 4.350 -0.008 0.000 0.290 182 T C -0.199 174.275 174.700 -0.377 0.000 0.966 182 T CA 0.088 61.919 62.100 -0.448 0.000 1.060 182 T CB 0.155 68.487 68.868 -0.893 0.000 0.927 182 T HN 0.420 nan 8.240 nan 0.000 0.485 183 L N 3.662 124.721 121.223 -0.273 0.000 2.282 183 L HA 0.478 4.813 4.340 -0.008 0.000 0.288 183 L C 0.252 176.922 176.870 -0.333 0.000 1.033 183 L CA -0.537 54.198 54.840 -0.175 0.000 0.807 183 L CB 1.414 43.556 42.059 0.139 0.000 1.209 183 L HN 0.524 nan 8.230 nan 0.000 0.423 184 Q N 2.866 122.393 119.800 -0.456 0.000 2.331 184 Q HA 0.282 4.617 4.340 -0.008 0.000 0.267 184 Q C -1.043 174.762 176.000 -0.325 0.000 1.006 184 Q CA -0.603 54.884 55.803 -0.527 0.000 0.818 184 Q CB 2.423 30.788 28.738 -0.620 0.000 1.276 184 Q HN 0.770 nan 8.270 nan 0.000 0.450 185 C N 2.807 121.824 119.300 -0.471 0.000 2.605 185 C HA 0.512 4.967 4.460 -0.008 0.000 0.404 185 C C 1.865 176.731 174.990 -0.207 0.000 1.284 185 C CA 0.390 59.224 59.018 -0.307 0.000 2.199 185 C CB -0.013 27.415 27.740 -0.519 0.000 2.647 185 C HN 1.028 nan 8.230 nan 0.000 0.604 186 A N 3.599 126.385 122.820 -0.057 0.000 1.978 186 A HA 0.030 4.345 4.320 -0.008 0.000 0.220 186 A C 1.994 179.647 177.584 0.114 0.000 1.170 186 A CA 2.070 54.154 52.037 0.078 0.000 0.636 186 A CB -0.941 18.201 19.000 0.236 0.000 0.810 186 A HN 1.414 nan 8.150 nan 0.000 0.448 187 G N -0.695 108.178 108.800 0.121 0.000 3.088 187 G HA2 0.074 4.029 3.960 -0.008 0.000 0.212 187 G HA3 0.074 4.029 3.960 -0.008 0.000 0.212 187 G C 0.456 175.372 174.900 0.028 0.000 1.173 187 G CA 0.072 45.290 45.100 0.197 0.000 0.779 187 G HN 0.484 nan 8.290 nan 0.000 0.540 188 N N 1.288 119.854 118.700 -0.223 0.000 2.357 188 N HA -0.026 4.710 4.740 -0.008 0.000 0.257 188 N C 1.031 176.530 175.510 -0.018 0.000 1.250 188 N CA 0.230 53.130 53.050 -0.251 0.000 0.862 188 N CB -0.029 38.281 38.487 -0.294 0.000 1.066 188 N HN 0.351 nan 8.380 nan 0.000 0.468 189 R N 0.501 121.026 120.500 0.041 0.000 3.776 189 R HA -0.261 4.075 4.340 -0.008 0.000 0.312 189 R C 1.127 177.502 176.300 0.124 0.000 1.181 189 R CA 0.957 57.105 56.100 0.081 0.000 0.836 189 R CB -1.622 28.709 30.300 0.053 0.000 1.324 189 R HN 0.687 nan 8.270 nan 0.000 0.501 190 R N 1.510 122.116 120.500 0.177 0.000 2.127 190 R HA -0.155 4.180 4.340 -0.008 0.000 0.238 190 R C 2.112 178.505 176.300 0.155 0.000 1.134 190 R CA 2.107 58.312 56.100 0.176 0.000 0.975 190 R CB -0.123 30.319 30.300 0.238 0.000 0.865 190 R HN 0.470 nan 8.270 nan 0.000 0.447 191 S N 0.043 115.836 115.700 0.155 0.000 2.419 191 S HA -0.166 4.299 4.470 -0.008 0.000 0.235 191 S C 1.506 176.192 174.600 0.142 0.000 1.019 191 S CA 1.419 59.701 58.200 0.136 0.000 0.982 191 S CB -0.181 63.094 63.200 0.126 0.000 0.789 191 S HN 0.535 nan 8.310 nan 0.000 0.490 192 E N 0.530 120.818 120.200 0.146 0.000 2.152 192 E HA 0.012 4.357 4.350 -0.008 0.000 0.192 192 E C 2.154 178.859 176.600 0.176 0.000 0.983 192 E CA 1.018 57.511 56.400 0.156 0.000 0.818 192 E CB -0.188 29.607 29.700 0.157 0.000 0.758 192 E HN 0.500 nan 8.360 nan 0.000 0.467 193 M N 0.457 120.162 119.600 0.176 0.000 2.099 193 M HA -0.112 4.363 4.480 -0.008 0.000 0.262 193 M C 2.419 178.912 176.300 0.322 0.000 1.067 193 M CA 1.214 56.651 55.300 0.228 0.000 1.124 193 M CB -0.690 31.962 32.600 0.085 0.000 1.353 193 M HN -0.011 nan 8.290 nan 0.000 0.410 194 S N -0.030 115.813 115.700 0.239 0.000 2.400 194 S HA -0.156 4.309 4.470 -0.008 0.000 0.232 194 S C 1.915 176.636 174.600 0.202 0.000 1.025 194 S CA 1.258 59.600 58.200 0.236 0.000 0.993 194 S CB -0.324 62.975 63.200 0.165 0.000 0.808 194 S HN 0.309 nan 8.310 nan 0.000 0.478 195 R N 0.690 121.292 120.500 0.171 0.000 2.120 195 R HA -0.036 4.299 4.340 -0.008 0.000 0.234 195 R C 1.944 178.313 176.300 0.115 0.000 1.123 195 R CA 1.025 57.202 56.100 0.128 0.000 0.975 195 R CB -0.443 29.928 30.300 0.119 0.000 0.866 195 R HN 0.273 nan 8.270 nan 0.000 0.446 196 V N -0.308 119.699 119.914 0.154 0.000 2.273 196 V HA -0.012 4.104 4.120 -0.008 0.000 0.242 196 V C 0.844 176.915 176.094 -0.038 0.000 1.035 196 V CA 1.422 63.762 62.300 0.065 0.000 1.013 196 V CB -0.232 31.660 31.823 0.115 0.000 0.652 196 V HN 0.254 nan 8.190 nan 0.000 0.452 197 R N -0.838 119.690 120.500 0.046 0.000 2.680 197 R HA 0.380 4.715 4.340 -0.008 0.000 0.269 197 R C -2.990 173.528 176.300 0.363 0.000 1.026 197 R CA -1.878 54.227 56.100 0.010 0.000 0.889 197 R CB 1.938 31.958 30.300 -0.467 0.000 1.241 197 R HN 0.069 nan 8.270 nan 0.000 0.463 198 P HA -0.020 nan 4.420 nan 0.000 0.265 198 P C -0.634 176.948 177.300 0.469 0.000 1.193 198 P CA -0.157 63.130 63.100 0.312 0.000 0.765 198 P CB 0.593 32.421 31.700 0.213 0.000 0.823 199 V N 0.299 120.427 119.914 0.357 0.000 3.074 199 V HA 0.595 4.711 4.120 -0.008 0.000 0.314 199 V C -0.491 175.768 176.094 0.275 0.000 1.117 199 V CA -1.179 61.306 62.300 0.309 0.000 1.014 199 V CB 2.334 34.231 31.823 0.124 0.000 1.057 199 V HN 0.300 nan 8.190 nan 0.000 0.438 200 K N 0.954 121.559 120.400 0.342 0.000 2.213 200 K HA 0.745 5.060 4.320 -0.008 0.000 0.270 200 K C -0.146 176.579 176.600 0.207 0.000 1.002 200 K CA 0.510 56.950 56.287 0.255 0.000 0.868 200 K CB 0.967 33.642 32.500 0.291 0.000 1.093 200 K HN 1.616 nan 8.250 nan 0.000 0.454 201 G N 2.619 111.500 108.800 0.135 0.000 2.336 201 G HA2 0.080 4.036 3.960 -0.008 0.000 0.300 201 G HA3 0.080 4.036 3.960 -0.008 0.000 0.300 201 G C -1.479 173.443 174.900 0.037 0.000 1.375 201 G CA -1.092 44.084 45.100 0.127 0.000 0.885 201 G HN 0.528 nan 8.290 nan 0.000 0.599 202 L N 1.443 122.650 121.223 -0.028 0.000 2.453 202 L HA 0.281 4.616 4.340 -0.008 0.000 0.272 202 L C -1.380 175.295 176.870 -0.324 0.000 1.182 202 L CA -1.268 53.388 54.840 -0.306 0.000 0.858 202 L CB 0.927 42.583 42.059 -0.672 0.000 1.120 202 L HN 0.335 nan 8.230 nan 0.000 0.474 203 P HA 0.011 nan 4.420 nan 0.000 0.220 203 P C -0.838 176.415 177.300 -0.079 0.000 1.806 203 P CA -0.336 62.691 63.100 -0.122 0.000 0.976 203 P CB -0.378 31.271 31.700 -0.084 0.000 1.952 204 W N 0.948 122.258 121.300 0.015 0.000 2.148 204 W HA 0.076 4.732 4.660 -0.007 0.000 0.347 204 W C 1.320 177.841 176.519 0.003 0.000 1.288 204 W CA -0.138 57.203 57.345 -0.006 0.000 1.252 204 W CB 0.328 29.769 29.460 -0.032 0.000 1.156 204 W HN 0.203 nan 8.180 nan 0.000 0.580 205 D N 0.967 121.531 120.400 0.274 0.000 2.733 205 D HA 0.111 4.746 4.640 -0.008 0.000 0.239 205 D C 1.204 177.567 176.300 0.105 0.000 1.225 205 D CA -0.135 53.961 54.000 0.159 0.000 1.168 205 D CB 0.106 40.982 40.800 0.127 0.000 1.110 205 D HN 0.322 nan 8.370 nan 0.000 0.440 206 I N -2.188 118.419 120.570 0.062 0.000 3.875 206 I HA 0.479 4.645 4.170 -0.008 0.000 0.329 206 I C 1.100 177.253 176.117 0.060 0.000 1.295 206 I CA -0.101 61.224 61.300 0.041 0.000 1.129 206 I CB 0.311 38.299 38.000 -0.021 0.000 1.008 206 I HN 0.183 nan 8.210 nan 0.000 0.413 207 G N 1.123 109.917 108.800 -0.010 0.000 3.502 207 G HA2 0.480 4.435 3.960 -0.008 0.000 0.267 207 G HA3 0.480 4.435 3.960 -0.008 0.000 0.267 207 G C 0.760 175.413 174.900 -0.412 0.000 1.090 207 G CA 0.247 45.280 45.100 -0.111 0.000 0.795 207 G HN 0.443 nan 8.290 nan 0.000 0.535 208 A N 0.910 123.308 122.820 -0.704 0.000 3.135 208 A HA 0.685 5.000 4.320 -0.008 0.000 0.253 208 A C -0.224 176.349 177.584 -1.685 0.000 1.638 208 A CA -0.222 50.866 52.037 -1.581 0.000 1.295 208 A CB -0.567 17.261 19.000 -1.955 0.000 1.106 208 A HN 0.497 nan 8.150 nan 0.000 0.648 209 I N -0.713 119.056 120.570 -1.334 0.000 2.753 209 I HA 0.473 4.638 4.170 -0.008 0.000 0.291 209 I C -1.221 174.408 176.117 -0.812 0.000 1.425 209 I CA 0.099 60.809 61.300 -0.984 0.000 1.039 209 I CB 1.956 39.452 38.000 -0.839 0.000 1.349 209 I HN 0.167 nan 8.210 nan 0.000 0.430 210 S N 3.076 118.216 115.700 -0.933 0.000 2.588 210 S HA 0.671 5.136 4.470 -0.008 0.000 0.269 210 S C -1.276 172.564 174.600 -1.267 0.000 1.157 210 S CA -0.612 56.799 58.200 -1.316 0.000 0.824 210 S CB 2.366 64.420 63.200 -1.910 0.000 1.126 210 S HN 0.632 nan 8.310 nan 0.000 0.464 211 T N 1.543 115.452 114.554 -1.075 0.000 2.861 211 T HA 0.871 5.217 4.350 -0.008 0.000 0.287 211 T C -0.805 173.697 174.700 -0.331 0.000 1.003 211 T CA -0.502 61.145 62.100 -0.755 0.000 0.977 211 T CB 1.646 69.709 68.868 -1.342 0.000 0.996 211 T HN 0.916 nan 8.240 nan 0.000 0.448 212 A N 2.299 124.912 122.820 -0.345 0.000 2.606 212 A HA 0.815 5.130 4.320 -0.008 0.000 0.293 212 A C -0.900 176.209 177.584 -0.791 0.000 1.082 212 A CA -1.041 50.590 52.037 -0.676 0.000 0.685 212 A CB 1.431 19.701 19.000 -1.217 0.000 1.284 212 A HN 0.786 nan 8.150 nan 0.000 0.408 213 R N 0.983 121.108 120.500 -0.624 0.000 2.196 213 R HA 0.429 4.764 4.340 -0.008 0.000 0.340 213 R C -1.544 174.432 176.300 -0.540 0.000 1.043 213 R CA -0.076 55.773 56.100 -0.418 0.000 0.883 213 R CB 0.236 30.416 30.300 -0.200 0.000 1.078 213 R HN 0.632 nan 8.270 nan 0.000 0.462 214 W N 2.836 124.017 121.300 -0.198 0.000 2.376 214 W HA 0.539 5.194 4.660 -0.008 0.000 0.322 214 W C 0.529 176.891 176.519 -0.262 0.000 1.160 214 W CA -0.624 56.568 57.345 -0.255 0.000 1.218 214 W CB 1.943 31.232 29.460 -0.285 0.000 1.205 214 W HN 0.714 nan 8.180 nan 0.000 0.559 215 G N 0.810 109.566 108.800 -0.074 0.000 2.666 215 G HA2 0.681 4.636 3.960 -0.008 0.000 0.303 215 G HA3 0.681 4.636 3.960 -0.008 0.000 0.303 215 G C -0.797 173.785 174.900 -0.530 0.000 1.412 215 G CA -0.286 44.685 45.100 -0.215 0.000 0.979 215 G HN 0.822 nan 8.290 nan 0.000 0.507 216 G N -0.280 108.194 108.800 -0.544 0.000 2.494 216 G HA2 0.747 4.702 3.960 -0.008 0.000 0.308 216 G HA3 0.747 4.702 3.960 -0.008 0.000 0.308 216 G C -0.984 173.749 174.900 -0.277 0.000 1.263 216 G CA 0.195 44.782 45.100 -0.856 0.000 0.840 216 G HN 1.446 nan 8.290 nan 0.000 0.479 217 A N -0.146 122.606 122.820 -0.113 0.000 2.310 217 A HA 0.751 5.067 4.320 -0.008 0.000 0.299 217 A C 0.519 178.057 177.584 -0.077 0.000 1.147 217 A CA -0.416 51.630 52.037 0.015 0.000 0.818 217 A CB 0.434 19.445 19.000 0.019 0.000 1.096 217 A HN 0.612 nan 8.150 nan 0.000 0.495 218 R N 1.531 122.006 120.500 -0.043 0.000 2.489 218 R HA 0.086 4.422 4.340 -0.008 0.000 0.287 218 R C 1.052 177.262 176.300 -0.150 0.000 1.053 218 R CA -0.277 55.783 56.100 -0.068 0.000 1.036 218 R CB 0.428 30.699 30.300 -0.049 0.000 0.966 218 R HN 0.823 nan 8.270 nan 0.000 0.432 219 L N 3.543 124.685 121.223 -0.135 0.000 2.083 219 L HA -0.211 4.124 4.340 -0.008 0.000 0.209 219 L C 2.647 179.440 176.870 -0.128 0.000 1.083 219 L CA 1.582 56.342 54.840 -0.133 0.000 0.752 219 L CB -0.259 41.747 42.059 -0.089 0.000 0.899 219 L HN 0.689 nan 8.230 nan 0.000 0.433 220 R N 0.034 120.466 120.500 -0.113 0.000 2.096 220 R HA -0.230 4.105 4.340 -0.008 0.000 0.240 220 R C 1.725 177.993 176.300 -0.054 0.000 1.139 220 R CA 2.297 58.340 56.100 -0.095 0.000 0.952 220 R CB -0.291 29.964 30.300 -0.075 0.000 0.854 220 R HN 0.408 nan 8.270 nan 0.000 0.436 221 D N -0.094 120.270 120.400 -0.060 0.000 2.144 221 D HA -0.101 4.534 4.640 -0.008 0.000 0.200 221 D C 2.013 178.291 176.300 -0.036 0.000 0.978 221 D CA 1.095 55.103 54.000 0.014 0.000 0.833 221 D CB -0.106 40.745 40.800 0.084 0.000 0.961 221 D HN 0.137 nan 8.370 nan 0.000 0.470 222 V N 1.148 120.869 119.914 -0.321 0.000 2.343 222 V HA -0.197 3.919 4.120 -0.008 0.000 0.247 222 V C 2.637 178.755 176.094 0.040 0.000 1.051 222 V CA 1.110 63.195 62.300 -0.358 0.000 1.036 222 V CB -0.432 31.134 31.823 -0.427 0.000 0.654 222 V HN 0.177 nan 8.190 nan 0.000 0.451 223 L N -0.834 120.417 121.223 0.046 0.000 2.056 223 L HA -0.139 4.196 4.340 -0.008 0.000 0.207 223 L C 2.412 179.455 176.870 0.289 0.000 1.078 223 L CA 1.368 56.320 54.840 0.186 0.000 0.749 223 L CB -0.492 41.577 42.059 0.017 0.000 0.901 223 L HN 0.288 nan 8.230 nan 0.000 0.433 224 L N -1.068 120.266 121.223 0.185 0.000 2.046 224 L HA -0.279 4.056 4.340 -0.008 0.000 0.208 224 L C 2.723 179.712 176.870 0.199 0.000 1.077 224 L CA 1.257 56.204 54.840 0.179 0.000 0.747 224 L CB -0.878 41.262 42.059 0.135 0.000 0.896 224 L HN 0.398 nan 8.230 nan 0.000 0.432 225 H N 0.300 119.472 119.070 0.170 0.000 2.422 225 H HA -0.135 4.416 4.556 -0.008 0.000 0.298 225 H C 1.944 177.356 175.328 0.141 0.000 1.098 225 H CA 1.383 57.554 56.048 0.205 0.000 1.315 225 H CB 0.421 30.434 29.762 0.419 0.000 1.382 225 H HN 0.348 nan 8.280 nan 0.000 0.523 226 A N -0.421 122.515 122.820 0.192 0.000 2.238 226 A HA 0.211 4.526 4.320 -0.008 0.000 0.208 226 A C 1.888 179.407 177.584 -0.108 0.000 1.177 226 A CA 1.068 53.157 52.037 0.086 0.000 0.804 226 A CB -0.330 18.810 19.000 0.234 0.000 0.823 226 A HN 0.641 nan 8.150 nan 0.000 0.482 227 G N -2.133 106.616 108.800 -0.086 0.000 2.176 227 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.232 227 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.232 227 G C 0.041 174.802 174.900 -0.232 0.000 0.986 227 G CA 0.008 44.996 45.100 -0.186 0.000 0.643 227 G HN 0.298 nan 8.290 nan 0.000 0.522 228 F N 2.525 122.491 119.950 0.027 0.000 2.444 228 F HA 0.503 5.026 4.527 -0.008 0.000 0.331 228 F C -0.728 175.099 175.800 0.045 0.000 1.167 228 F CA -1.322 56.701 58.000 0.039 0.000 1.262 228 F CB 0.412 39.485 39.000 0.122 0.000 1.196 228 F HN -0.044 nan 8.300 nan 0.000 0.583 229 P HA 0.196 nan 4.420 nan 0.000 0.281 229 P C -0.200 177.226 177.300 0.209 0.000 1.264 229 P CA -0.420 62.765 63.100 0.143 0.000 0.824 229 P CB 0.947 32.669 31.700 0.037 0.000 1.092 230 E N -0.219 120.057 120.200 0.127 0.000 2.204 230 E HA -0.103 4.242 4.350 -0.008 0.000 0.195 230 E C -0.057 176.645 176.600 0.170 0.000 0.990 230 E CA 1.140 57.609 56.400 0.115 0.000 0.821 230 E CB 0.266 30.003 29.700 0.063 0.000 0.750 230 E HN 0.566 nan 8.360 nan 0.000 0.477 231 E N -0.069 120.218 120.200 0.146 0.000 2.366 231 E HA 0.464 4.809 4.350 -0.008 0.000 0.278 231 E C -1.136 175.430 176.600 -0.056 0.000 0.923 231 E CA -0.404 56.064 56.400 0.113 0.000 0.761 231 E CB 2.267 32.001 29.700 0.058 0.000 1.231 231 E HN -0.084 nan 8.360 nan 0.000 0.443 232 L N 1.836 122.944 121.223 -0.192 0.000 2.386 232 L HA 0.368 4.703 4.340 -0.008 0.000 0.271 232 L C -0.356 176.436 176.870 -0.131 0.000 0.993 232 L CA -0.887 53.707 54.840 -0.410 0.000 0.819 232 L CB 2.189 43.569 42.059 -1.131 0.000 1.294 232 L HN 0.497 nan 8.230 nan 0.000 0.414 233 Q N 2.010 121.785 119.800 -0.042 0.000 2.313 233 Q HA 0.512 4.848 4.340 -0.008 0.000 0.266 233 Q C 0.255 176.385 176.000 0.216 0.000 0.989 233 Q CA 0.919 56.768 55.803 0.076 0.000 0.890 233 Q CB 0.969 29.740 28.738 0.056 0.000 1.200 233 Q HN 0.813 nan 8.270 nan 0.000 0.396 234 G N 2.987 111.885 108.800 0.164 0.000 2.566 234 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.599 234 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.599 234 G C -1.293 173.689 174.900 0.137 0.000 1.292 234 G CA -0.643 44.538 45.100 0.135 0.000 0.922 234 G HN 0.668 nan 8.290 nan 0.000 0.514 235 E N 0.078 120.277 120.200 -0.001 0.000 2.001 235 E HA 0.401 4.746 4.350 -0.008 0.000 0.279 235 E C -0.646 175.819 176.600 -0.226 0.000 1.045 235 E CA -0.175 56.179 56.400 -0.076 0.000 0.833 235 E CB 0.613 30.278 29.700 -0.058 0.000 1.077 235 E HN 0.372 nan 8.360 nan 0.000 0.397 236 W N 1.513 122.660 121.300 -0.256 0.000 2.497 236 W HA 0.322 4.977 4.660 -0.008 0.000 0.359 236 W C 0.767 177.043 176.519 -0.406 0.000 1.131 236 W CA -0.279 56.927 57.345 -0.233 0.000 1.280 236 W CB 0.973 30.237 29.460 -0.327 0.000 1.319 236 W HN 0.410 nan 8.180 nan 0.000 0.626 237 H N -0.219 118.969 119.070 0.198 0.000 2.865 237 H HA 0.586 5.137 4.556 -0.008 0.000 0.372 237 H C -1.266 174.099 175.328 0.062 0.000 1.173 237 H CA -0.923 55.184 56.048 0.098 0.000 1.147 237 H CB 1.910 31.661 29.762 -0.019 0.000 1.805 237 H HN 0.000 nan 8.280 nan 0.000 0.553 238 V N 1.981 121.907 119.914 0.021 0.000 2.378 238 V HA 0.189 4.304 4.120 -0.008 0.000 0.288 238 V C 0.033 175.775 176.094 -0.587 0.000 1.016 238 V CA -0.481 61.681 62.300 -0.230 0.000 0.840 238 V CB 0.981 32.640 31.823 -0.275 0.000 0.994 238 V HN 0.766 nan 8.190 nan 0.000 0.431 239 C N 5.405 124.405 119.300 -0.501 0.000 2.366 239 C HA 0.793 5.249 4.460 -0.008 0.000 0.345 239 C C -0.381 174.289 174.990 -0.534 0.000 1.209 239 C CA -0.712 58.006 59.018 -0.501 0.000 2.050 239 C CB 0.587 28.217 27.740 -0.184 0.000 2.359 239 C HN 0.681 nan 8.230 nan 0.000 0.527 240 F N 0.955 120.919 119.950 0.023 0.000 2.551 240 F HA 0.546 5.069 4.527 -0.008 0.000 0.316 240 F C 0.204 176.035 175.800 0.053 0.000 1.089 240 F CA -0.813 57.206 58.000 0.032 0.000 0.915 240 F CB 1.092 40.106 39.000 0.023 0.000 1.186 240 F HN 0.513 nan 8.300 nan 0.000 0.456 241 E N 0.725 121.088 120.200 0.272 0.000 2.234 241 E HA 0.560 4.905 4.350 -0.008 0.000 0.266 241 E C -0.239 176.499 176.600 0.230 0.000 0.877 241 E CA -0.880 55.648 56.400 0.212 0.000 0.758 241 E CB 2.523 32.316 29.700 0.156 0.000 1.170 241 E HN 0.817 nan 8.360 nan 0.000 0.415 242 G N 1.376 110.336 108.800 0.267 0.000 2.528 242 G HA2 0.277 4.232 3.960 -0.008 0.000 0.289 242 G HA3 0.277 4.232 3.960 -0.008 0.000 0.289 242 G C 0.559 175.608 174.900 0.248 0.000 1.192 242 G CA -0.474 44.805 45.100 0.298 0.000 0.921 242 G HN 0.495 nan 8.290 nan 0.000 0.512 243 L N 0.003 121.381 121.223 0.258 0.000 2.418 243 L HA 0.103 4.439 4.340 -0.008 0.000 0.218 243 L C 0.711 177.614 176.870 0.054 0.000 1.125 243 L CA -0.002 54.927 54.840 0.148 0.000 0.835 243 L CB -0.288 41.858 42.059 0.145 0.000 0.953 243 L HN 0.554 nan 8.230 nan 0.000 0.454 244 D N 0.964 121.395 120.400 0.052 0.000 2.389 244 D HA 0.361 4.997 4.640 -0.008 0.000 0.247 244 D C -0.185 176.159 176.300 0.074 0.000 1.128 244 D CA 0.006 53.984 54.000 -0.037 0.000 0.884 244 D CB 1.764 42.507 40.800 -0.097 0.000 1.194 244 D HN 0.011 nan 8.370 nan 0.000 0.441 245 A N 1.910 124.761 122.820 0.052 0.000 2.539 245 A HA 0.484 4.800 4.320 -0.008 0.000 0.296 245 A C -0.572 177.074 177.584 0.105 0.000 1.073 245 A CA -0.878 51.221 52.037 0.103 0.000 0.700 245 A CB 1.553 20.600 19.000 0.079 0.000 1.296 245 A HN 0.688 nan 8.150 nan 0.000 0.405 246 D N 1.362 121.850 120.400 0.146 0.000 2.414 246 D HA 0.366 5.002 4.640 -0.008 0.000 0.251 246 D C -1.715 174.628 176.300 0.072 0.000 1.252 246 D CA -1.147 52.930 54.000 0.129 0.000 0.999 246 D CB -0.162 40.738 40.800 0.167 0.000 1.093 246 D HN 0.107 nan 8.370 nan 0.000 0.515 247 P HA -0.001 nan 4.420 nan 0.000 0.214 247 P C 1.585 178.900 177.300 0.025 0.000 1.163 247 P CA 2.135 65.253 63.100 0.030 0.000 0.883 247 P CB -0.262 31.450 31.700 0.021 0.000 0.788 248 G N -1.357 107.456 108.800 0.022 0.000 2.485 248 G HA2 -0.028 3.928 3.960 -0.008 0.000 0.221 248 G HA3 -0.028 3.928 3.960 -0.008 0.000 0.221 248 G C 1.198 176.113 174.900 0.025 0.000 1.115 248 G CA 1.125 46.235 45.100 0.016 0.000 0.751 248 G HN 0.539 nan 8.290 nan 0.000 0.567 249 G N -1.851 106.974 108.800 0.041 0.000 2.184 249 G HA2 0.190 4.145 3.960 -0.008 0.000 0.206 249 G HA3 0.190 4.145 3.960 -0.008 0.000 0.206 249 G C 0.386 175.326 174.900 0.067 0.000 0.995 249 G CA 0.310 45.439 45.100 0.048 0.000 0.651 249 G HN 1.385 nan 8.290 nan 0.000 0.511 250 A N 1.741 124.608 122.820 0.079 0.000 2.409 250 A HA 0.694 5.009 4.320 -0.008 0.000 0.267 250 A C -1.113 176.580 177.584 0.181 0.000 1.127 250 A CA -0.543 51.557 52.037 0.105 0.000 0.795 250 A CB 0.522 19.568 19.000 0.077 0.000 1.061 250 A HN 0.264 nan 8.150 nan 0.000 0.502 251 P HA 0.178 nan 4.420 nan 0.000 0.278 251 P C -0.777 176.723 177.300 0.333 0.000 1.266 251 P CA -0.392 62.845 63.100 0.228 0.000 0.807 251 P CB 0.532 32.340 31.700 0.180 0.000 1.094 252 Y N 0.176 120.577 120.300 0.168 0.000 2.411 252 Y HA 0.450 4.996 4.550 -0.008 0.000 0.333 252 Y C 0.559 176.559 175.900 0.167 0.000 1.186 252 Y CA 1.242 59.377 58.100 0.058 0.000 1.381 252 Y CB 0.171 38.511 38.460 -0.199 0.000 1.273 252 Y HN 0.598 nan 8.280 nan 0.000 0.546 253 G N 2.298 110.901 108.800 -0.328 0.000 2.690 253 G HA2 0.783 4.738 3.960 -0.008 0.000 0.293 253 G HA3 0.783 4.738 3.960 -0.008 0.000 0.293 253 G C -2.084 172.687 174.900 -0.215 0.000 1.399 253 G CA -0.350 44.692 45.100 -0.098 0.000 0.890 253 G HN 1.017 nan 8.290 nan 0.000 0.485 254 A N -0.255 122.582 122.820 0.028 0.000 2.564 254 A HA 0.978 5.293 4.320 -0.008 0.000 0.291 254 A C -0.326 177.295 177.584 0.062 0.000 1.102 254 A CA 0.154 52.235 52.037 0.073 0.000 0.660 254 A CB 1.344 20.445 19.000 0.168 0.000 1.283 254 A HN 2.289 nan 8.150 nan 0.000 0.430 255 S N -0.783 114.927 115.700 0.017 0.000 2.618 255 S HA 0.863 5.328 4.470 -0.008 0.000 0.277 255 S C -0.688 173.929 174.600 0.029 0.000 1.138 255 S CA -0.161 57.972 58.200 -0.112 0.000 0.844 255 S CB 1.259 64.381 63.200 -0.130 0.000 1.127 255 S HN 1.988 nan 8.310 nan 0.000 0.474 256 I N -2.627 117.948 120.570 0.007 0.000 2.828 256 I HA 0.712 4.877 4.170 -0.008 0.000 0.302 256 I C -3.253 172.930 176.117 0.111 0.000 1.101 256 I CA -3.143 58.216 61.300 0.099 0.000 1.031 256 I CB 2.056 40.126 38.000 0.116 0.000 1.231 256 I HN 0.304 nan 8.210 nan 0.000 0.427 257 P HA 0.005 nan 4.420 nan 0.000 0.266 257 P C -0.069 177.235 177.300 0.006 0.000 1.195 257 P CA 0.232 63.318 63.100 -0.023 0.000 0.768 257 P CB 0.291 31.977 31.700 -0.024 0.000 0.838 258 Y N 3.197 123.422 120.300 -0.125 0.000 2.193 258 Y HA -0.243 4.303 4.550 -0.008 0.000 0.285 258 Y C 2.345 178.215 175.900 -0.050 0.000 1.166 258 Y CA 2.600 60.657 58.100 -0.072 0.000 1.181 258 Y CB -0.824 37.621 38.460 -0.026 0.000 0.976 258 Y HN 0.492 nan 8.280 nan 0.000 0.520 259 G N -0.355 108.503 108.800 0.098 0.000 2.422 259 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.218 259 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.218 259 G C 1.776 176.660 174.900 -0.026 0.000 1.146 259 G CA 0.837 45.963 45.100 0.043 0.000 0.769 259 G HN 0.398 nan 8.290 nan 0.000 0.547 260 R N 0.434 120.919 120.500 -0.024 0.000 2.075 260 R HA 0.096 4.431 4.340 -0.008 0.000 0.232 260 R C 2.870 179.125 176.300 -0.076 0.000 1.126 260 R CA 1.315 57.400 56.100 -0.026 0.000 0.963 260 R CB -0.374 29.926 30.300 -0.001 0.000 0.858 260 R HN 0.256 nan 8.270 nan 0.000 0.435 261 A N 0.927 123.670 122.820 -0.128 0.000 1.940 261 A HA -0.122 4.193 4.320 -0.008 0.000 0.219 261 A C 1.951 179.393 177.584 -0.236 0.000 1.176 261 A CA 1.051 52.982 52.037 -0.176 0.000 0.631 261 A CB -0.279 18.575 19.000 -0.243 0.000 0.814 261 A HN 0.297 nan 8.150 nan 0.000 0.446 262 L N -0.398 120.640 121.223 -0.309 0.000 2.529 262 L HA 0.114 4.449 4.340 -0.008 0.000 0.223 262 L C 1.307 178.113 176.870 -0.106 0.000 1.113 262 L CA 0.691 55.385 54.840 -0.243 0.000 0.861 262 L CB -0.912 40.958 42.059 -0.315 0.000 1.012 262 L HN 0.409 nan 8.230 nan 0.000 0.461 263 S N 0.942 116.601 115.700 -0.069 0.000 2.516 263 S HA 0.120 4.585 4.470 -0.008 0.000 0.282 263 S C -1.183 173.417 174.600 -0.001 0.000 1.286 263 S CA -1.037 57.155 58.200 -0.013 0.000 1.066 263 S CB 1.136 64.347 63.200 0.019 0.000 0.884 263 S HN -0.011 nan 8.310 nan 0.000 0.491 264 P HA -0.034 nan 4.420 nan 0.000 0.215 264 P C 1.360 178.698 177.300 0.063 0.000 1.157 264 P CA 1.501 64.606 63.100 0.008 0.000 0.868 264 P CB -0.091 31.611 31.700 0.003 0.000 0.788 265 A N -0.074 122.803 122.820 0.095 0.000 2.070 265 A HA -0.062 4.253 4.320 -0.008 0.000 0.220 265 A C 2.203 179.974 177.584 0.312 0.000 1.159 265 A CA 1.787 53.929 52.037 0.175 0.000 0.656 265 A CB -1.451 17.628 19.000 0.131 0.000 0.800 265 A HN 0.220 nan 8.150 nan 0.000 0.453 266 A N -1.186 121.757 122.820 0.205 0.000 2.167 266 A HA 0.166 4.481 4.320 -0.008 0.000 0.214 266 A C 0.685 178.241 177.584 -0.046 0.000 1.151 266 A CA 0.895 53.032 52.037 0.167 0.000 0.735 266 A CB -0.230 18.800 19.000 0.050 0.000 0.802 266 A HN 0.429 nan 8.150 nan 0.000 0.467 267 D N -0.996 119.438 120.400 0.057 0.000 2.882 267 D HA -0.131 4.504 4.640 -0.008 0.000 0.229 267 D C -0.194 175.999 176.300 -0.178 0.000 1.167 267 D CA 1.016 55.028 54.000 0.019 0.000 0.759 267 D CB -1.925 38.897 40.800 0.037 0.000 1.088 267 D HN 0.247 nan 8.370 nan 0.000 0.425 268 V N 0.872 120.680 119.914 -0.176 0.000 2.521 268 V HA 0.168 4.283 4.120 -0.008 0.000 0.286 268 V C 1.041 177.027 176.094 -0.180 0.000 1.034 268 V CA 0.136 62.305 62.300 -0.218 0.000 1.045 268 V CB 1.127 32.853 31.823 -0.163 0.000 0.974 268 V HN 0.087 nan 8.190 nan 0.000 0.480 269 L N 5.456 126.529 121.223 -0.250 0.000 2.341 269 L HA 0.578 4.914 4.340 -0.008 0.000 0.267 269 L C -0.525 176.171 176.870 -0.289 0.000 1.009 269 L CA -0.774 53.927 54.840 -0.233 0.000 0.819 269 L CB 2.206 44.116 42.059 -0.249 0.000 1.323 269 L HN 0.434 nan 8.230 nan 0.000 0.425 270 L N 2.727 123.807 121.223 -0.238 0.000 2.314 270 L HA 0.473 4.808 4.340 -0.008 0.000 0.275 270 L C 0.238 176.970 176.870 -0.230 0.000 1.068 270 L CA -0.340 54.367 54.840 -0.222 0.000 0.894 270 L CB 1.014 42.989 42.059 -0.140 0.000 1.275 270 L HN 0.614 nan 8.230 nan 0.000 0.432 271 A N 2.498 125.144 122.820 -0.289 0.000 2.328 271 A HA 0.451 4.766 4.320 -0.008 0.000 0.284 271 A C -0.026 177.442 177.584 -0.194 0.000 1.160 271 A CA -0.298 51.549 52.037 -0.318 0.000 0.818 271 A CB 0.204 19.064 19.000 -0.233 0.000 1.087 271 A HN 0.719 nan 8.150 nan 0.000 0.504 272 Y N -0.396 119.876 120.300 -0.047 0.000 2.500 272 Y HA 0.512 5.057 4.550 -0.008 0.000 0.246 272 Y C 0.084 175.982 175.900 -0.003 0.000 1.146 272 Y CA -0.584 57.485 58.100 -0.051 0.000 1.230 272 Y CB -0.072 38.355 38.460 -0.054 0.000 1.214 272 Y HN 0.564 nan 8.280 nan 0.000 0.526 273 E N 1.733 121.934 120.200 0.001 0.000 2.317 273 E HA 0.544 4.889 4.350 -0.008 0.000 0.270 273 E C -1.593 174.973 176.600 -0.056 0.000 0.885 273 E CA -1.041 55.368 56.400 0.016 0.000 0.760 273 E CB 2.813 32.523 29.700 0.017 0.000 1.227 273 E HN 0.237 nan 8.360 nan 0.000 0.434 274 M N 3.323 122.833 119.600 -0.151 0.000 2.124 274 M HA 0.323 4.799 4.480 -0.008 0.000 0.280 274 M C -1.297 174.774 176.300 -0.382 0.000 0.954 274 M CA -0.316 54.736 55.300 -0.413 0.000 0.958 274 M CB 0.950 33.273 32.600 -0.461 0.000 1.611 274 M HN 0.457 nan 8.290 nan 0.000 0.449 275 N N 3.624 122.067 118.700 -0.428 0.000 2.725 275 N HA -0.182 4.554 4.740 -0.008 0.000 0.251 275 N C 0.643 176.053 175.510 -0.167 0.000 1.031 275 N CA 1.758 54.636 53.050 -0.286 0.000 0.720 275 N CB -1.344 36.975 38.487 -0.279 0.000 0.930 275 N HN 1.237 nan 8.380 nan 0.000 0.543 276 G N -2.008 106.712 108.800 -0.133 0.000 2.168 276 G HA2 -0.335 3.620 3.960 -0.008 0.000 0.263 276 G HA3 -0.335 3.620 3.960 -0.008 0.000 0.263 276 G C 0.269 175.143 174.900 -0.043 0.000 0.977 276 G CA 1.407 46.466 45.100 -0.068 0.000 0.659 276 G HN 1.199 nan 8.290 nan 0.000 0.533 277 T N -2.321 112.199 114.554 -0.058 0.000 2.916 277 T HA 0.675 5.020 4.350 -0.008 0.000 0.292 277 T C 0.057 174.758 174.700 0.002 0.000 1.064 277 T CA -0.024 62.058 62.100 -0.029 0.000 1.011 277 T CB 2.227 71.066 68.868 -0.049 0.000 1.152 277 T HN 0.838 nan 8.240 nan 0.000 0.510 278 E N 1.649 121.873 120.200 0.041 0.000 2.415 278 E HA 0.183 4.528 4.350 -0.008 0.000 0.262 278 E C -0.422 176.243 176.600 0.109 0.000 1.038 278 E CA -0.740 55.730 56.400 0.118 0.000 0.921 278 E CB 0.432 30.235 29.700 0.172 0.000 0.950 278 E HN 0.595 nan 8.360 nan 0.000 0.438 279 L N 3.898 125.224 121.223 0.171 0.000 2.601 279 L HA 0.040 4.376 4.340 -0.008 0.000 0.277 279 L C -1.870 175.101 176.870 0.170 0.000 1.219 279 L CA -1.260 53.660 54.840 0.134 0.000 0.915 279 L CB -0.037 42.094 42.059 0.120 0.000 1.160 279 L HN 0.509 nan 8.230 nan 0.000 0.494 280 P HA 0.077 nan 4.420 nan 0.000 0.270 280 P C 0.310 177.691 177.300 0.134 0.000 1.223 280 P CA -0.226 62.919 63.100 0.074 0.000 0.785 280 P CB 0.563 32.331 31.700 0.113 0.000 0.923 281 R N 0.931 121.493 120.500 0.103 0.000 2.096 281 R HA -0.175 4.160 4.340 -0.008 0.000 0.240 281 R C 1.374 177.851 176.300 0.294 0.000 1.139 281 R CA 1.752 57.996 56.100 0.242 0.000 0.952 281 R CB -0.588 29.783 30.300 0.119 0.000 0.854 281 R HN 0.546 nan 8.270 nan 0.000 0.436 282 D N -0.586 119.857 120.400 0.071 0.000 2.263 282 D HA -0.106 4.529 4.640 -0.008 0.000 0.208 282 D C 1.007 177.071 176.300 -0.394 0.000 0.971 282 D CA 1.104 55.069 54.000 -0.059 0.000 0.867 282 D CB 0.002 40.654 40.800 -0.246 0.000 0.929 282 D HN 0.385 nan 8.370 nan 0.000 0.492 283 H N -1.331 117.676 119.070 -0.105 0.000 2.505 283 H HA 0.361 4.913 4.556 -0.008 0.000 0.289 283 H C 1.290 176.325 175.328 -0.488 0.000 1.052 283 H CA 0.626 56.486 56.048 -0.313 0.000 1.156 283 H CB 0.943 30.540 29.762 -0.275 0.000 1.507 283 H HN 0.153 nan 8.280 nan 0.000 0.548 284 G N 1.040 109.467 108.800 -0.622 0.000 2.175 284 G HA2 -0.249 3.706 3.960 -0.008 0.000 0.182 284 G HA3 -0.249 3.706 3.960 -0.008 0.000 0.182 284 G C 0.024 174.678 174.900 -0.410 0.000 1.003 284 G CA -0.428 44.008 45.100 -1.107 0.000 0.666 284 G HN 0.307 nan 8.290 nan 0.000 0.506 285 F N 2.784 122.677 119.950 -0.094 0.000 2.604 285 F HA 0.306 4.828 4.527 -0.008 0.000 0.390 285 F C -0.296 175.531 175.800 0.045 0.000 1.053 285 F CA -0.059 57.938 58.000 -0.004 0.000 1.256 285 F CB 0.947 39.975 39.000 0.048 0.000 0.996 285 F HN 0.019 nan 8.300 nan 0.000 0.564 286 P HA 0.074 nan 4.420 nan 0.000 0.245 286 P C -0.766 176.200 177.300 -0.556 0.000 1.203 286 P CA 0.609 62.898 63.100 -1.352 0.000 0.792 286 P CB 0.611 31.364 31.700 -1.578 0.000 0.997 287 V N 0.835 120.502 119.914 -0.412 0.000 2.851 287 V HA 0.431 4.546 4.120 -0.008 0.000 0.307 287 V C -0.227 175.727 176.094 -0.234 0.000 1.129 287 V CA -0.850 61.320 62.300 -0.216 0.000 0.932 287 V CB 2.973 34.739 31.823 -0.095 0.000 1.024 287 V HN 0.110 nan 8.190 nan 0.000 0.426 288 R N 2.347 122.682 120.500 -0.275 0.000 2.808 288 R HA 0.886 5.221 4.340 -0.008 0.000 0.272 288 R C -1.668 174.377 176.300 -0.424 0.000 0.995 288 R CA -0.791 55.084 56.100 -0.376 0.000 0.917 288 R CB 2.042 32.055 30.300 -0.478 0.000 1.217 288 R HN 0.335 nan 8.270 nan 0.000 0.471 289 V N 1.851 121.452 119.914 -0.521 0.000 2.583 289 V HA 0.251 4.366 4.120 -0.008 0.000 0.287 289 V C -0.154 175.567 176.094 -0.622 0.000 1.051 289 V CA -0.562 61.363 62.300 -0.625 0.000 1.010 289 V CB 1.361 32.617 31.823 -0.946 0.000 0.988 289 V HN 0.504 nan 8.190 nan 0.000 0.478 290 V N 5.433 124.971 119.914 -0.625 0.000 2.350 290 V HA 0.315 4.431 4.120 -0.008 0.000 0.285 290 V C -0.156 175.615 176.094 -0.537 0.000 1.014 290 V CA -0.508 61.353 62.300 -0.732 0.000 0.831 290 V CB 1.718 32.906 31.823 -1.059 0.000 1.000 290 V HN 0.633 nan 8.190 nan 0.000 0.433 291 V N 7.415 127.064 119.914 -0.441 0.000 2.288 291 V HA 0.301 4.416 4.120 -0.008 0.000 0.266 291 V C -2.266 173.620 176.094 -0.347 0.000 1.048 291 V CA -1.941 60.161 62.300 -0.330 0.000 0.842 291 V CB 0.883 32.596 31.823 -0.182 0.000 1.064 291 V HN 0.694 nan 8.190 nan 0.000 0.472 292 P HA 0.228 nan 4.420 nan 0.000 0.268 292 P C 1.109 178.233 177.300 -0.294 0.000 1.205 292 P CA 1.040 63.770 63.100 -0.616 0.000 0.771 292 P CB 0.757 31.510 31.700 -1.578 0.000 0.858 293 G N 0.723 109.678 108.800 0.258 0.000 2.155 293 G HA2 -0.193 3.763 3.960 -0.008 0.000 0.257 293 G HA3 -0.193 3.763 3.960 -0.008 0.000 0.257 293 G C -0.008 175.077 174.900 0.308 0.000 0.983 293 G CA 0.042 45.421 45.100 0.466 0.000 0.676 293 G HN 0.544 nan 8.290 nan 0.000 0.528 294 V N 0.018 120.058 119.914 0.210 0.000 2.769 294 V HA 0.673 4.789 4.120 -0.008 0.000 0.312 294 V C 1.001 177.166 176.094 0.118 0.000 1.061 294 V CA -0.460 61.920 62.300 0.134 0.000 0.931 294 V CB 1.961 33.807 31.823 0.038 0.000 1.010 294 V HN 0.536 nan 8.190 nan 0.000 0.433 295 V N 3.963 123.934 119.914 0.095 0.000 2.814 295 V HA 0.117 4.232 4.120 -0.008 0.000 0.307 295 V C 1.705 177.767 176.094 -0.053 0.000 1.089 295 V CA 1.474 63.789 62.300 0.026 0.000 1.212 295 V CB 1.251 33.079 31.823 0.008 0.000 0.912 295 V HN 1.121 nan 8.190 nan 0.000 0.497 296 G N 4.712 113.461 108.800 -0.084 0.000 2.507 296 G HA2 -0.282 3.673 3.960 -0.008 0.000 0.221 296 G HA3 -0.282 3.673 3.960 -0.008 0.000 0.221 296 G C 1.587 176.416 174.900 -0.118 0.000 1.119 296 G CA 1.118 46.164 45.100 -0.090 0.000 0.751 296 G HN 1.368 nan 8.290 nan 0.000 0.574 297 A N 0.513 123.232 122.820 -0.169 0.000 2.032 297 A HA -0.095 4.220 4.320 -0.008 0.000 0.221 297 A C 2.382 179.996 177.584 0.050 0.000 1.165 297 A CA 1.642 53.593 52.037 -0.144 0.000 0.645 297 A CB -0.209 18.486 19.000 -0.509 0.000 0.807 297 A HN 0.284 nan 8.150 nan 0.000 0.453 298 R N 0.058 120.563 120.500 0.008 0.000 2.300 298 R HA 0.146 4.481 4.340 -0.008 0.000 0.199 298 R C 0.196 176.487 176.300 -0.014 0.000 0.920 298 R CA 0.268 56.413 56.100 0.075 0.000 1.046 298 R CB -0.737 29.610 30.300 0.078 0.000 0.984 298 R HN 0.342 nan 8.270 nan 0.000 0.493 299 S N 1.783 117.398 115.700 -0.141 0.000 3.869 299 S HA 0.157 4.622 4.470 -0.008 0.000 0.241 299 S C 0.131 174.549 174.600 -0.303 0.000 1.363 299 S CA -0.288 57.727 58.200 -0.309 0.000 0.894 299 S CB 0.243 63.206 63.200 -0.395 0.000 1.519 299 S HN -0.103 nan 8.310 nan 0.000 0.470 300 V N 4.370 124.134 119.914 -0.249 0.000 2.450 300 V HA 0.052 4.167 4.120 -0.008 0.000 0.281 300 V C 0.750 176.679 176.094 -0.274 0.000 1.019 300 V CA 0.149 62.372 62.300 -0.128 0.000 1.062 300 V CB -0.018 31.828 31.823 0.038 0.000 0.979 300 V HN 0.568 nan 8.190 nan 0.000 0.477 301 K N 4.622 124.807 120.400 -0.358 0.000 2.126 301 K HA 0.244 4.560 4.320 -0.008 0.000 0.257 301 K C -0.140 176.296 176.600 -0.272 0.000 1.007 301 K CA -0.496 55.398 56.287 -0.654 0.000 0.928 301 K CB 0.543 32.202 32.500 -1.401 0.000 1.013 301 K HN 0.709 nan 8.250 nan 0.000 0.473 302 W N 1.143 122.398 121.300 -0.074 0.000 5.563 302 W HA -0.209 4.447 4.660 -0.007 0.000 0.396 302 W C -0.365 176.178 176.519 0.039 0.000 1.519 302 W CA -0.417 56.909 57.345 -0.032 0.000 0.953 302 W CB -2.045 27.411 29.460 -0.005 0.000 2.691 302 W HN 0.408 nan 8.180 nan 0.000 1.444 303 L N 1.494 122.805 121.223 0.147 0.000 2.534 303 L HA 0.033 4.369 4.340 -0.008 0.000 0.271 303 L C 1.666 178.691 176.870 0.258 0.000 1.178 303 L CA 1.164 56.099 54.840 0.157 0.000 0.907 303 L CB 0.381 42.462 42.059 0.037 0.000 1.164 303 L HN 0.205 nan 8.230 nan 0.000 0.482 304 R N 4.106 124.728 120.500 0.203 0.000 2.167 304 R HA 0.228 4.563 4.340 -0.008 0.000 0.201 304 R C 0.287 176.636 176.300 0.083 0.000 1.024 304 R CA 0.050 56.231 56.100 0.135 0.000 1.053 304 R CB 0.396 30.773 30.300 0.128 0.000 0.987 304 R HN 0.719 nan 8.270 nan 0.000 0.493 305 R N 0.345 120.920 120.500 0.125 0.000 2.626 305 R HA 0.355 4.690 4.340 -0.008 0.000 0.274 305 R C -1.945 174.458 176.300 0.172 0.000 1.031 305 R CA -0.564 55.606 56.100 0.117 0.000 0.898 305 R CB 2.487 32.846 30.300 0.098 0.000 1.222 305 R HN -0.037 nan 8.270 nan 0.000 0.455 306 V N 2.621 122.626 119.914 0.152 0.000 2.487 306 V HA 0.808 4.923 4.120 -0.008 0.000 0.298 306 V C -0.614 175.525 176.094 0.075 0.000 1.028 306 V CA -0.570 61.824 62.300 0.158 0.000 0.860 306 V CB 1.436 33.370 31.823 0.184 0.000 0.991 306 V HN 0.913 nan 8.190 nan 0.000 0.427 307 A N 4.244 127.063 122.820 -0.002 0.000 2.475 307 A HA 0.899 5.214 4.320 -0.008 0.000 0.301 307 A C -1.136 176.415 177.584 -0.056 0.000 1.059 307 A CA -0.598 51.446 52.037 0.010 0.000 0.710 307 A CB 2.067 21.091 19.000 0.040 0.000 1.288 307 A HN 0.604 nan 8.150 nan 0.000 0.408 308 V N 1.538 121.431 119.914 -0.035 0.000 2.394 308 V HA 0.706 4.822 4.120 -0.008 0.000 0.282 308 V C 0.407 176.613 176.094 0.185 0.000 1.031 308 V CA -0.086 62.206 62.300 -0.013 0.000 0.881 308 V CB 1.254 32.885 31.823 -0.321 0.000 0.982 308 V HN 0.993 nan 8.190 nan 0.000 0.451 309 S N 5.640 121.478 115.700 0.229 0.000 2.595 309 S HA 0.628 5.094 4.470 -0.008 0.000 0.281 309 S C -2.210 172.393 174.600 0.004 0.000 1.117 309 S CA -1.455 56.838 58.200 0.156 0.000 0.873 309 S CB 2.505 65.725 63.200 0.033 0.000 1.108 309 S HN 0.478 nan 8.310 nan 0.000 0.477 310 P HA 0.175 nan 4.420 nan 0.000 0.229 310 P C -0.484 176.604 177.300 -0.354 0.000 1.160 310 P CA 0.777 63.314 63.100 -0.939 0.000 0.777 310 P CB -0.068 31.080 31.700 -0.920 0.000 0.814 311 D N -0.328 119.967 120.400 -0.175 0.000 2.350 311 D HA 0.224 4.859 4.640 -0.008 0.000 0.238 311 D C 0.227 176.358 176.300 -0.281 0.000 0.989 311 D CA -0.675 53.221 54.000 -0.173 0.000 0.921 311 D CB 1.609 42.311 40.800 -0.164 0.000 1.297 311 D HN -0.034 nan 8.370 nan 0.000 0.490 312 E N 0.015 119.871 120.200 -0.572 0.000 2.425 312 E HA 0.080 4.426 4.350 -0.008 0.000 0.258 312 E C 0.138 176.583 176.600 -0.258 0.000 1.151 312 E CA 0.030 56.077 56.400 -0.589 0.000 0.958 312 E CB 0.592 29.995 29.700 -0.495 0.000 0.968 312 E HN 0.224 nan 8.360 nan 0.000 0.451 313 S N 1.901 117.489 115.700 -0.186 0.000 2.552 313 S HA 0.001 4.466 4.470 -0.008 0.000 0.289 313 S C -1.536 173.005 174.600 -0.098 0.000 1.304 313 S CA -1.164 56.968 58.200 -0.112 0.000 1.063 313 S CB 0.525 63.677 63.200 -0.081 0.000 0.848 313 S HN 0.324 nan 8.310 nan 0.000 0.499 314 P HA 0.060 nan 4.420 nan 0.000 0.245 314 P C 0.322 177.583 177.300 -0.064 0.000 1.212 314 P CA -0.036 63.022 63.100 -0.070 0.000 0.774 314 P CB -0.138 31.531 31.700 -0.053 0.000 0.999 315 S N 0.046 115.717 115.700 -0.047 0.000 2.558 315 S HA -0.093 4.372 4.470 -0.008 0.000 0.288 315 S C 1.483 176.018 174.600 -0.108 0.000 1.318 315 S CA 0.042 58.225 58.200 -0.028 0.000 1.056 315 S CB 0.007 63.220 63.200 0.021 0.000 0.853 315 S HN 0.281 nan 8.310 nan 0.000 0.505 316 H N 4.245 123.116 119.070 -0.332 0.000 2.394 316 H HA -0.119 4.432 4.556 -0.008 0.000 0.297 316 H C 1.368 176.385 175.328 -0.518 0.000 1.113 316 H CA 2.658 58.370 56.048 -0.560 0.000 1.277 316 H CB -0.043 29.136 29.762 -0.971 0.000 1.370 316 H HN 0.776 nan 8.280 nan 0.000 0.506 317 W N -0.048 121.146 121.300 -0.177 0.000 2.770 317 W HA 0.013 4.669 4.660 -0.008 0.000 0.256 317 W C 2.032 178.544 176.519 -0.011 0.000 1.291 317 W CA 0.729 58.012 57.345 -0.104 0.000 1.396 317 W CB -0.177 29.269 29.460 -0.024 0.000 1.114 317 W HN 0.411 nan 8.180 nan 0.000 0.637 318 Q N 0.309 120.151 119.800 0.070 0.000 2.204 318 Q HA -0.095 4.241 4.340 -0.008 0.000 0.198 318 Q C 2.183 178.167 176.000 -0.026 0.000 0.946 318 Q CA 1.322 57.151 55.803 0.043 0.000 0.859 318 Q CB -0.115 28.616 28.738 -0.012 0.000 0.946 318 Q HN -0.028 nan 8.270 nan 0.000 0.474 319 Q N -0.546 119.174 119.800 -0.133 0.000 2.259 319 Q HA 0.178 4.513 4.340 -0.008 0.000 0.201 319 Q C 0.357 176.217 176.000 -0.233 0.000 0.938 319 Q CA 0.701 56.422 55.803 -0.136 0.000 0.872 319 Q CB 0.563 29.216 28.738 -0.143 0.000 0.971 319 Q HN 0.343 nan 8.270 nan 0.000 0.494 320 N N 0.761 119.117 118.700 -0.573 0.000 2.365 320 N HA 0.122 4.858 4.740 -0.008 0.000 0.257 320 N C -1.047 173.606 175.510 -1.428 0.000 1.287 320 N CA 0.116 52.508 53.050 -1.098 0.000 0.882 320 N CB 1.443 39.424 38.487 -0.843 0.000 1.250 320 N HN 0.073 nan 8.380 nan 0.000 0.507 321 D N -0.899 119.052 120.400 -0.749 0.000 2.665 321 D HA 0.232 4.867 4.640 -0.008 0.000 0.287 321 D C -0.878 175.493 176.300 0.120 0.000 1.266 321 D CA -0.235 53.539 54.000 -0.377 0.000 0.830 321 D CB 0.712 41.209 40.800 -0.506 0.000 1.356 321 D HN -0.043 nan 8.370 nan 0.000 0.437 322 Y N -0.645 119.842 120.300 0.311 0.000 3.125 322 Y HA -0.225 4.320 4.550 -0.008 0.000 0.200 322 Y C 0.017 176.009 175.900 0.153 0.000 1.373 322 Y CA 0.694 58.931 58.100 0.229 0.000 1.180 322 Y CB -1.483 37.106 38.460 0.215 0.000 1.381 322 Y HN 0.145 nan 8.280 nan 0.000 0.501 323 K N -0.399 120.129 120.400 0.215 0.000 2.482 323 K HA 0.810 5.125 4.320 -0.008 0.000 0.257 323 K C 0.442 176.803 176.600 -0.397 0.000 0.969 323 K CA -0.676 55.539 56.287 -0.119 0.000 0.842 323 K CB 2.553 34.912 32.500 -0.235 0.000 1.359 323 K HN 0.196 nan 8.250 nan 0.000 0.441 324 G N 1.050 109.523 108.800 -0.546 0.000 2.371 324 G HA2 0.692 4.647 3.960 -0.008 0.000 0.326 324 G HA3 0.692 4.647 3.960 -0.008 0.000 0.326 324 G C -1.202 173.161 174.900 -0.895 0.000 1.127 324 G CA -0.301 44.496 45.100 -0.506 0.000 0.885 324 G HN 0.279 nan 8.290 nan 0.000 0.477 325 F N -0.219 119.642 119.950 -0.149 0.000 2.603 325 F HA 0.570 5.093 4.527 -0.007 0.000 0.317 325 F C 0.744 176.491 175.800 -0.089 0.000 1.066 325 F CA -0.930 56.979 58.000 -0.152 0.000 0.941 325 F CB 2.174 41.033 39.000 -0.234 0.000 1.291 325 F HN 0.457 nan 8.300 nan 0.000 0.472 326 S N 2.807 118.589 115.700 0.136 0.000 2.563 326 S HA 0.085 4.550 4.470 -0.008 0.000 0.284 326 S C -1.344 173.338 174.600 0.137 0.000 1.331 326 S CA -0.961 57.297 58.200 0.097 0.000 1.047 326 S CB 0.574 63.820 63.200 0.075 0.000 0.859 326 S HN 0.434 nan 8.310 nan 0.000 0.514 327 P HA -0.049 nan 4.420 nan 0.000 0.223 327 P C 1.628 179.074 177.300 0.243 0.000 1.144 327 P CA 1.007 64.281 63.100 0.291 0.000 0.783 327 P CB -0.731 31.106 31.700 0.227 0.000 0.771 328 C N -2.376 116.996 119.300 0.121 0.000 2.456 328 C HA 0.129 4.584 4.460 -0.008 0.000 0.279 328 C C 1.320 176.339 174.990 0.048 0.000 1.427 328 C CA -0.513 58.543 59.018 0.063 0.000 1.778 328 C CB -1.636 26.123 27.740 0.031 0.000 1.842 328 C HN -0.061 nan 8.230 nan 0.000 0.531 329 V N 2.864 122.804 119.914 0.043 0.000 2.637 329 V HA 0.345 4.460 4.120 -0.008 0.000 0.296 329 V C -0.050 175.987 176.094 -0.095 0.000 1.046 329 V CA 1.009 63.264 62.300 -0.074 0.000 1.066 329 V CB 0.824 32.534 31.823 -0.189 0.000 0.968 329 V HN 0.534 nan 8.190 nan 0.000 0.483 330 D N 1.858 122.160 120.400 -0.163 0.000 2.614 330 D HA 0.334 4.969 4.640 -0.008 0.000 0.264 330 D C 0.332 176.463 176.300 -0.281 0.000 1.092 330 D CA -0.650 53.236 54.000 -0.191 0.000 1.071 330 D CB 1.148 41.946 40.800 -0.004 0.000 1.443 330 D HN 0.372 nan 8.370 nan 0.000 0.528 331 W N 0.246 121.553 121.300 0.011 0.000 2.325 331 W HA -0.135 4.521 4.660 -0.007 0.000 0.299 331 W C 1.784 178.290 176.519 -0.022 0.000 1.215 331 W CA 1.316 58.656 57.345 -0.009 0.000 1.244 331 W CB -0.136 29.338 29.460 0.022 0.000 1.140 331 W HN 0.476 nan 8.180 nan 0.000 0.523 332 D N -1.134 119.361 120.400 0.158 0.000 2.347 332 D HA -0.083 4.552 4.640 -0.008 0.000 0.215 332 D C 1.458 177.771 176.300 0.023 0.000 0.976 332 D CA 1.678 55.732 54.000 0.090 0.000 0.884 332 D CB -1.131 39.716 40.800 0.078 0.000 0.915 332 D HN 0.265 nan 8.370 nan 0.000 0.526 333 T N -3.352 111.181 114.554 -0.035 0.000 3.043 333 T HA 0.206 4.551 4.350 -0.008 0.000 0.272 333 T C 0.599 175.204 174.700 -0.158 0.000 0.990 333 T CA -0.343 61.713 62.100 -0.073 0.000 0.897 333 T CB -0.156 68.673 68.868 -0.065 0.000 1.111 333 T HN 0.006 nan 8.240 nan 0.000 0.529 334 V N 2.619 122.381 119.914 -0.254 0.000 2.655 334 V HA 0.405 4.520 4.120 -0.008 0.000 0.300 334 V C -0.798 175.122 176.094 -0.289 0.000 1.044 334 V CA 0.345 62.348 62.300 -0.495 0.000 1.095 334 V CB 1.013 32.410 31.823 -0.710 0.000 0.952 334 V HN 0.560 nan 8.190 nan 0.000 0.485 335 D N 4.683 124.886 120.400 -0.328 0.000 2.375 335 D HA 0.205 4.840 4.640 -0.008 0.000 0.241 335 D C 0.028 176.348 176.300 0.033 0.000 1.361 335 D CA -0.366 53.599 54.000 -0.059 0.000 0.995 335 D CB 0.742 41.530 40.800 -0.019 0.000 1.312 335 D HN 0.519 nan 8.370 nan 0.000 0.576 336 Y N 1.962 122.307 120.300 0.074 0.000 2.569 336 Y HA -0.075 4.471 4.550 -0.008 0.000 0.293 336 Y C 2.012 177.992 175.900 0.133 0.000 1.144 336 Y CA 0.972 59.198 58.100 0.209 0.000 1.321 336 Y CB 0.139 38.666 38.460 0.111 0.000 0.982 336 Y HN 0.299 nan 8.280 nan 0.000 0.558 337 R N -1.029 119.583 120.500 0.187 0.000 2.276 337 R HA -0.050 4.286 4.340 -0.008 0.000 0.203 337 R C 1.932 178.281 176.300 0.081 0.000 1.017 337 R CA 1.404 57.568 56.100 0.106 0.000 1.010 337 R CB -0.377 29.963 30.300 0.067 0.000 0.900 337 R HN 0.305 nan 8.270 nan 0.000 0.469 338 T N -3.077 111.539 114.554 0.104 0.000 3.107 338 T HA 0.446 4.791 4.350 -0.008 0.000 0.249 338 T C 0.465 175.186 174.700 0.036 0.000 1.096 338 T CA 0.013 62.157 62.100 0.074 0.000 1.012 338 T CB 0.464 69.386 68.868 0.089 0.000 0.977 338 T HN 0.112 nan 8.240 nan 0.000 0.527 339 A N 2.138 124.961 122.820 0.006 0.000 2.498 339 A HA 0.804 5.119 4.320 -0.008 0.000 0.298 339 A C -3.005 174.536 177.584 -0.071 0.000 1.075 339 A CA -1.993 49.972 52.037 -0.119 0.000 0.714 339 A CB 1.491 20.230 19.000 -0.436 0.000 1.299 339 A HN 0.190 nan 8.150 nan 0.000 0.407 340 P HA 0.455 nan 4.420 nan 0.000 0.282 340 P C -0.057 177.235 177.300 -0.013 0.000 1.249 340 P CA -0.006 63.081 63.100 -0.023 0.000 0.806 340 P CB 1.351 33.043 31.700 -0.013 0.000 0.984 341 A N 4.042 126.880 122.820 0.031 0.000 2.546 341 A HA 0.109 4.424 4.320 -0.008 0.000 0.243 341 A C 0.769 178.390 177.584 0.063 0.000 1.063 341 A CA -0.148 51.930 52.037 0.067 0.000 0.757 341 A CB -0.897 18.144 19.000 0.069 0.000 0.991 341 A HN 0.510 nan 8.150 nan 0.000 0.503 342 I N 2.609 123.231 120.570 0.087 0.000 2.683 342 I HA -0.022 4.143 4.170 -0.008 0.000 0.286 342 I C 1.139 177.302 176.117 0.077 0.000 1.175 342 I CA 0.243 61.590 61.300 0.077 0.000 1.429 342 I CB 0.376 38.437 38.000 0.103 0.000 1.371 342 I HN 0.774 nan 8.210 nan 0.000 0.569 343 Q N 4.423 124.265 119.800 0.069 0.000 1.981 343 Q HA 0.280 4.615 4.340 -0.008 0.000 0.157 343 Q C -0.135 175.914 176.000 0.081 0.000 0.503 343 Q CA -0.173 55.672 55.803 0.071 0.000 0.695 343 Q CB -0.075 28.705 28.738 0.070 0.000 1.038 343 Q HN 0.564 nan 8.270 nan 0.000 0.388 344 E N 1.512 121.758 120.200 0.076 0.000 2.392 344 E HA 0.191 4.536 4.350 -0.008 0.000 0.264 344 E C -0.407 176.242 176.600 0.082 0.000 1.024 344 E CA 0.090 56.538 56.400 0.081 0.000 0.903 344 E CB 0.592 30.323 29.700 0.051 0.000 0.963 344 E HN 0.147 nan 8.360 nan 0.000 0.432 345 L N 4.238 125.526 121.223 0.110 0.000 2.344 345 L HA 0.451 4.787 4.340 -0.008 0.000 0.272 345 L C -1.930 174.969 176.870 0.048 0.000 1.035 345 L CA -2.090 52.832 54.840 0.136 0.000 0.807 345 L CB 1.169 43.433 42.059 0.342 0.000 1.237 345 L HN 0.412 nan 8.230 nan 0.000 0.442 346 P HA 0.071 nan 4.420 nan 0.000 0.279 346 P C -0.542 176.787 177.300 0.048 0.000 1.276 346 P CA -0.367 62.754 63.100 0.035 0.000 0.801 346 P CB 1.231 32.963 31.700 0.052 0.000 1.127 347 V N 0.782 120.710 119.914 0.023 0.000 2.673 347 V HA 0.060 4.175 4.120 -0.008 0.000 0.303 347 V C -0.034 176.148 176.094 0.146 0.000 1.046 347 V CA 0.975 63.303 62.300 0.047 0.000 1.126 347 V CB 0.058 31.887 31.823 0.009 0.000 0.934 347 V HN 0.678 nan 8.190 nan 0.000 0.487 348 Q N 4.778 124.715 119.800 0.228 0.000 2.379 348 Q HA 0.750 5.085 4.340 -0.008 0.000 0.278 348 Q C -1.083 175.101 176.000 0.308 0.000 1.068 348 Q CA -0.040 55.938 55.803 0.291 0.000 0.816 348 Q CB 2.501 31.481 28.738 0.403 0.000 1.387 348 Q HN 1.163 nan 8.270 nan 0.000 0.413 349 S N 0.787 116.621 115.700 0.224 0.000 2.565 349 S HA 1.018 5.483 4.470 -0.008 0.000 0.269 349 S C -1.555 173.008 174.600 -0.062 0.000 1.153 349 S CA -0.256 58.012 58.200 0.114 0.000 0.835 349 S CB 1.282 64.567 63.200 0.142 0.000 1.122 349 S HN 1.277 nan 8.310 nan 0.000 0.462 350 A N 0.843 123.451 122.820 -0.352 0.000 2.604 350 A HA 0.735 5.051 4.320 -0.008 0.000 0.295 350 A C -1.247 176.313 177.584 -0.040 0.000 1.067 350 A CA -0.738 51.152 52.037 -0.245 0.000 0.683 350 A CB 1.381 20.023 19.000 -0.598 0.000 1.281 350 A HN 1.373 nan 8.150 nan 0.000 0.407 351 V N 2.094 122.221 119.914 0.354 0.000 2.432 351 V HA 0.368 4.483 4.120 -0.008 0.000 0.271 351 V C 1.417 177.559 176.094 0.081 0.000 1.046 351 V CA 0.739 63.162 62.300 0.206 0.000 0.945 351 V CB 0.663 32.616 31.823 0.216 0.000 0.992 351 V HN 1.182 nan 8.190 nan 0.000 0.471 352 T N 0.848 115.342 114.554 -0.099 0.000 3.015 352 T HA 0.161 4.506 4.350 -0.008 0.000 0.250 352 T C 0.450 175.125 174.700 -0.043 0.000 1.057 352 T CA 0.106 62.178 62.100 -0.046 0.000 1.066 352 T CB 0.308 69.127 68.868 -0.081 0.000 0.959 352 T HN 0.561 nan 8.240 nan 0.000 0.488 353 Q N 1.575 121.323 119.800 -0.085 0.000 2.271 353 Q HA 0.445 4.780 4.340 -0.008 0.000 0.268 353 Q C -3.119 172.859 176.000 -0.037 0.000 1.021 353 Q CA -2.341 53.428 55.803 -0.057 0.000 0.802 353 Q CB 2.896 31.584 28.738 -0.083 0.000 1.282 353 Q HN 0.079 nan 8.270 nan 0.000 0.431 354 P HA 0.263 nan 4.420 nan 0.000 0.279 354 P C -0.883 176.424 177.300 0.010 0.000 1.282 354 P CA -0.469 62.630 63.100 -0.003 0.000 0.788 354 P CB 0.930 32.629 31.700 -0.001 0.000 1.139 355 R N -0.232 120.278 120.500 0.017 0.000 2.500 355 R HA 0.435 4.770 4.340 -0.008 0.000 0.277 355 R C -2.118 174.197 176.300 0.026 0.000 1.026 355 R CA -1.995 54.124 56.100 0.033 0.000 1.058 355 R CB -0.836 29.484 30.300 0.035 0.000 1.078 355 R HN 0.381 nan 8.270 nan 0.000 0.509 356 P HA -0.001 nan 4.420 nan 0.000 0.266 356 P C 0.653 177.967 177.300 0.023 0.000 1.195 356 P CA 0.811 63.926 63.100 0.025 0.000 0.768 356 P CB 0.420 32.147 31.700 0.044 0.000 0.838 357 G N 1.266 110.075 108.800 0.015 0.000 2.179 357 G HA2 -0.210 3.746 3.960 -0.008 0.000 0.260 357 G HA3 -0.210 3.746 3.960 -0.008 0.000 0.260 357 G C 0.501 175.408 174.900 0.011 0.000 0.977 357 G CA 0.065 45.174 45.100 0.014 0.000 0.641 357 G HN 0.862 nan 8.290 nan 0.000 0.533 358 A N -0.077 122.749 122.820 0.009 0.000 2.425 358 A HA 0.764 5.079 4.320 -0.008 0.000 0.242 358 A C 0.739 178.325 177.584 0.003 0.000 1.077 358 A CA 1.096 53.138 52.037 0.007 0.000 0.781 358 A CB 0.661 19.665 19.000 0.006 0.000 1.020 358 A HN 2.101 nan 8.150 nan 0.000 0.494 359 A N 1.717 124.538 122.820 0.003 0.000 2.431 359 A HA 0.548 4.863 4.320 -0.008 0.000 0.318 359 A C -0.075 177.509 177.584 0.000 0.000 1.330 359 A CA -0.149 51.889 52.037 0.001 0.000 0.804 359 A CB 0.051 19.053 19.000 0.002 0.000 1.135 359 A HN 2.057 nan 8.150 nan 0.000 0.483 360 V N 0.666 120.579 119.914 -0.001 0.000 2.644 360 V HA 0.749 4.865 4.120 -0.008 0.000 0.295 360 V C -2.551 173.542 176.094 -0.002 0.000 1.053 360 V CA -2.290 60.009 62.300 -0.002 0.000 0.987 360 V CB 1.162 32.983 31.823 -0.003 0.000 1.006 360 V HN 0.611 nan 8.190 nan 0.000 0.472 361 P HA 0.359 nan 4.420 nan 0.000 0.274 361 P C -2.705 174.593 177.300 -0.003 0.000 1.231 361 P CA -1.520 61.579 63.100 -0.002 0.000 0.790 361 P CB 0.136 31.835 31.700 -0.002 0.000 0.951 362 P HA 0.213 nan 4.420 nan 0.000 0.274 362 P C 0.724 178.022 177.300 -0.003 0.000 1.246 362 P CA 0.600 63.698 63.100 -0.004 0.000 0.795 362 P CB 0.318 32.016 31.700 -0.004 0.000 1.006 363 G N 0.909 109.706 108.800 -0.004 0.000 3.035 363 G HA2 -0.140 3.815 3.960 -0.008 0.000 0.242 363 G HA3 -0.140 3.815 3.960 -0.008 0.000 0.242 363 G C -0.758 174.140 174.900 -0.003 0.000 1.524 363 G CA -0.328 44.770 45.100 -0.003 0.000 1.038 363 G HN 0.593 nan 8.290 nan 0.000 0.561 364 E N -0.101 120.098 120.200 -0.001 0.000 2.221 364 E HA 0.671 5.016 4.350 -0.008 0.000 0.268 364 E C -1.224 175.377 176.600 0.001 0.000 0.933 364 E CA -0.775 55.626 56.400 0.000 0.000 0.809 364 E CB 2.535 32.236 29.700 0.002 0.000 1.190 364 E HN 0.578 nan 8.360 nan 0.000 0.406 365 L N 0.974 122.200 121.223 0.004 0.000 2.438 365 L HA 0.370 4.705 4.340 -0.008 0.000 0.270 365 L C -1.147 175.731 176.870 0.014 0.000 0.972 365 L CA -0.130 54.713 54.840 0.006 0.000 0.831 365 L CB 2.259 44.321 42.059 0.005 0.000 1.273 365 L HN 0.374 nan 8.230 nan 0.000 0.405 366 T N 4.600 119.160 114.554 0.010 0.000 2.753 366 T HA 0.522 4.868 4.350 -0.008 0.000 0.297 366 T C -0.305 174.403 174.700 0.013 0.000 0.981 366 T CA -0.297 61.812 62.100 0.016 0.000 0.956 366 T CB 0.809 69.677 68.868 0.000 0.000 0.936 366 T HN 0.371 nan 8.240 nan 0.000 0.463 367 V N 4.950 124.899 119.914 0.057 0.000 2.546 367 V HA 0.477 4.592 4.120 -0.008 0.000 0.284 367 V C 0.273 176.354 176.094 -0.020 0.000 1.050 367 V CA -0.529 61.817 62.300 0.076 0.000 0.981 367 V CB 1.058 33.006 31.823 0.208 0.000 0.990 367 V HN 0.738 nan 8.190 nan 0.000 0.474 368 K N 2.124 122.347 120.400 -0.295 0.000 2.482 368 K HA 0.865 5.181 4.320 -0.008 0.000 0.257 368 K C -0.082 175.770 176.600 -1.247 0.000 0.969 368 K CA -0.591 55.255 56.287 -0.734 0.000 0.842 368 K CB 2.700 34.949 32.500 -0.419 0.000 1.359 368 K HN 0.926 nan 8.250 nan 0.000 0.441 369 G N 0.341 107.992 108.800 -1.916 0.000 2.490 369 G HA2 0.430 4.386 3.960 -0.008 0.000 0.308 369 G HA3 0.430 4.386 3.960 -0.008 0.000 0.308 369 G C -2.174 172.063 174.900 -1.104 0.000 1.286 369 G CA -0.665 43.594 45.100 -1.402 0.000 0.825 369 G HN 0.529 nan 8.290 nan 0.000 0.479 370 Y N -1.646 118.438 120.300 -0.361 0.000 2.602 370 Y HA 0.913 5.458 4.550 -0.008 0.000 0.342 370 Y C -0.150 175.964 175.900 0.357 0.000 1.029 370 Y CA -1.629 56.389 58.100 -0.136 0.000 1.080 370 Y CB 1.774 40.065 38.460 -0.282 0.000 1.284 370 Y HN 1.277 nan 8.280 nan 0.000 0.485 371 A N 1.342 124.542 122.820 0.632 0.000 2.520 371 A HA 0.722 5.038 4.320 -0.008 0.000 0.298 371 A C -2.277 175.699 177.584 0.653 0.000 1.051 371 A CA -0.546 51.823 52.037 0.553 0.000 0.690 371 A CB 1.132 20.348 19.000 0.360 0.000 1.281 371 A HN 1.057 nan 8.150 nan 0.000 0.402 372 W N 0.977 122.478 121.300 0.335 0.000 3.275 372 W HA 0.637 5.293 4.660 -0.006 0.000 0.306 372 W C -1.011 175.617 176.519 0.181 0.000 1.259 372 W CA 0.162 57.672 57.345 0.274 0.000 1.194 372 W CB 1.625 31.270 29.460 0.308 0.000 1.375 372 W HN 1.029 nan 8.180 nan 0.000 0.564 373 S N 1.783 117.068 115.700 -0.692 0.000 2.595 373 S HA 0.786 5.252 4.470 -0.008 0.000 0.281 373 S C -0.214 173.490 174.600 -1.494 0.000 1.117 373 S CA -0.099 57.628 58.200 -0.789 0.000 0.873 373 S CB 1.110 64.092 63.200 -0.363 0.000 1.108 373 S HN 0.980 nan 8.310 nan 0.000 0.477 374 G N 0.196 108.423 108.800 -0.955 0.000 2.580 374 G HA2 0.479 4.435 3.960 -0.008 0.000 0.278 374 G HA3 0.479 4.435 3.960 -0.008 0.000 0.278 374 G C 0.975 175.719 174.900 -0.260 0.000 1.212 374 G CA 0.045 44.775 45.100 -0.616 0.000 0.939 374 G HN 1.839 nan 8.290 nan 0.000 0.513 375 G N -1.703 107.087 108.800 -0.016 0.000 2.203 375 G HA2 0.197 4.153 3.960 -0.008 0.000 0.263 375 G HA3 0.197 4.153 3.960 -0.008 0.000 0.263 375 G C 1.446 176.390 174.900 0.072 0.000 1.012 375 G CA 1.135 46.291 45.100 0.093 0.000 0.749 375 G HN 2.553 nan 8.290 nan 0.000 0.512 376 G N -1.519 107.297 108.800 0.026 0.000 2.162 376 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.260 376 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.260 376 G C 0.427 175.125 174.900 -0.338 0.000 0.976 376 G CA 0.849 45.693 45.100 -0.427 0.000 0.655 376 G HN 1.055 nan 8.290 nan 0.000 0.533 377 R N 1.351 121.701 120.500 -0.249 0.000 2.248 377 R HA 0.384 4.719 4.340 -0.008 0.000 0.328 377 R C 0.881 177.046 176.300 -0.224 0.000 1.067 377 R CA 0.077 56.045 56.100 -0.220 0.000 0.924 377 R CB 0.434 30.619 30.300 -0.192 0.000 1.013 377 R HN 0.778 nan 8.270 nan 0.000 0.454 378 E N 1.421 121.514 120.200 -0.179 0.000 2.392 378 E HA 0.148 4.493 4.350 -0.008 0.000 0.259 378 E C -0.595 175.931 176.600 -0.122 0.000 1.108 378 E CA -0.761 55.563 56.400 -0.126 0.000 0.916 378 E CB 0.804 30.445 29.700 -0.098 0.000 0.989 378 E HN 0.101 nan 8.360 nan 0.000 0.432 379 V N 3.102 122.981 119.914 -0.059 0.000 2.455 379 V HA 0.005 4.120 4.120 -0.008 0.000 0.273 379 V C 1.004 177.051 176.094 -0.078 0.000 1.045 379 V CA -0.041 62.228 62.300 -0.051 0.000 0.976 379 V CB 0.966 32.816 31.823 0.045 0.000 0.993 379 V HN 0.743 nan 8.190 nan 0.000 0.475 380 V N 2.729 122.558 119.914 -0.143 0.000 3.644 380 V HA 0.469 4.584 4.120 -0.008 0.000 0.267 380 V C 0.675 176.693 176.094 -0.127 0.000 1.277 380 V CA 0.399 62.606 62.300 -0.155 0.000 1.096 380 V CB -0.220 31.446 31.823 -0.262 0.000 0.828 380 V HN 0.796 nan 8.190 nan 0.000 0.446 381 R N -0.863 119.558 120.500 -0.131 0.000 2.687 381 R HA 0.653 4.989 4.340 -0.008 0.000 0.265 381 R C -2.404 173.787 176.300 -0.182 0.000 1.048 381 R CA -0.402 55.617 56.100 -0.135 0.000 0.884 381 R CB 2.596 32.820 30.300 -0.126 0.000 1.258 381 R HN 0.061 nan 8.270 nan 0.000 0.469 382 V N 2.973 122.742 119.914 -0.242 0.000 2.525 382 V HA 0.343 4.458 4.120 -0.008 0.000 0.299 382 V C -1.093 174.769 176.094 -0.387 0.000 1.034 382 V CA -0.860 61.202 62.300 -0.397 0.000 0.863 382 V CB 1.948 33.363 31.823 -0.681 0.000 0.999 382 V HN 0.665 nan 8.190 nan 0.000 0.423 383 D N 3.381 123.557 120.400 -0.373 0.000 2.198 383 D HA 0.566 5.201 4.640 -0.008 0.000 0.245 383 D C -0.594 175.636 176.300 -0.117 0.000 1.079 383 D CA -0.045 53.803 54.000 -0.253 0.000 0.854 383 D CB 2.487 43.006 40.800 -0.467 0.000 1.148 383 D HN 0.260 nan 8.370 nan 0.000 0.456 384 V N 1.510 121.430 119.914 0.011 0.000 2.487 384 V HA 0.406 4.521 4.120 -0.008 0.000 0.298 384 V C 0.131 176.226 176.094 0.002 0.000 1.028 384 V CA -0.643 61.647 62.300 -0.018 0.000 0.860 384 V CB 1.899 33.642 31.823 -0.132 0.000 0.991 384 V HN 0.484 nan 8.190 nan 0.000 0.427 385 S N 3.743 119.309 115.700 -0.223 0.000 2.537 385 S HA 0.697 5.163 4.470 -0.008 0.000 0.301 385 S C 0.272 174.694 174.600 -0.297 0.000 1.092 385 S CA -0.648 57.248 58.200 -0.507 0.000 1.048 385 S CB 1.478 63.954 63.200 -1.207 0.000 1.053 385 S HN 0.632 nan 8.310 nan 0.000 0.501 386 L N 2.049 123.123 121.223 -0.249 0.000 2.766 386 L HA 0.319 4.655 4.340 -0.008 0.000 0.242 386 L C 0.061 176.836 176.870 -0.158 0.000 1.136 386 L CA 0.074 54.820 54.840 -0.157 0.000 0.933 386 L CB 0.128 42.126 42.059 -0.102 0.000 1.241 386 L HN 0.669 nan 8.230 nan 0.000 0.522 387 D N -0.736 119.532 120.400 -0.220 0.000 2.772 387 D HA 0.227 4.863 4.640 -0.008 0.000 0.272 387 D C 1.153 177.338 176.300 -0.192 0.000 1.314 387 D CA -0.072 53.822 54.000 -0.177 0.000 0.835 387 D CB 0.388 41.091 40.800 -0.160 0.000 1.080 387 D HN 0.101 nan 8.370 nan 0.000 0.482 388 G N -0.318 108.363 108.800 -0.198 0.000 2.160 388 G HA2 -0.053 3.902 3.960 -0.008 0.000 0.251 388 G HA3 -0.053 3.902 3.960 -0.008 0.000 0.251 388 G C 1.109 175.917 174.900 -0.152 0.000 1.008 388 G CA 0.279 45.301 45.100 -0.130 0.000 0.724 388 G HN 1.502 nan 8.290 nan 0.000 0.514 389 G N -1.676 106.848 108.800 -0.460 0.000 2.163 389 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.213 389 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.213 389 G C 1.026 175.662 174.900 -0.439 0.000 0.991 389 G CA 0.994 45.714 45.100 -0.635 0.000 0.653 389 G HN 0.864 nan 8.290 nan 0.000 0.518 390 R N 0.226 120.502 120.500 -0.374 0.000 2.055 390 R HA 0.184 4.520 4.340 -0.008 0.000 0.226 390 R C 1.528 177.670 176.300 -0.263 0.000 1.135 390 R CA 1.682 57.669 56.100 -0.189 0.000 0.959 390 R CB -0.207 30.017 30.300 -0.127 0.000 0.854 390 R HN 0.604 nan 8.270 nan 0.000 0.431 391 T N -2.233 112.051 114.554 -0.451 0.000 2.908 391 T HA 0.519 4.865 4.350 -0.008 0.000 0.290 391 T C -1.137 173.212 174.700 -0.585 0.000 1.034 391 T CA -0.887 61.019 62.100 -0.323 0.000 1.010 391 T CB 1.661 70.441 68.868 -0.147 0.000 1.068 391 T HN 0.160 nan 8.240 nan 0.000 0.481 392 W N 0.327 121.570 121.300 -0.095 0.000 2.950 392 W HA 0.719 5.375 4.660 -0.007 0.000 0.340 392 W C -0.284 176.172 176.519 -0.105 0.000 1.139 392 W CA -0.921 56.348 57.345 -0.127 0.000 1.188 392 W CB 2.120 31.483 29.460 -0.162 0.000 1.426 392 W HN 0.642 nan 8.180 nan 0.000 0.531 393 K N 0.684 121.164 120.400 0.134 0.000 2.443 393 K HA 0.699 5.014 4.320 -0.008 0.000 0.251 393 K C -1.316 175.290 176.600 0.009 0.000 0.972 393 K CA -1.127 55.188 56.287 0.047 0.000 0.833 393 K CB 2.597 35.104 32.500 0.011 0.000 1.317 393 K HN 0.161 nan 8.250 nan 0.000 0.441 394 V N 2.185 122.089 119.914 -0.017 0.000 2.432 394 V HA 0.345 4.460 4.120 -0.008 0.000 0.275 394 V C 0.174 176.237 176.094 -0.053 0.000 1.043 394 V CA -0.586 61.681 62.300 -0.056 0.000 0.925 394 V CB 1.018 32.814 31.823 -0.045 0.000 0.985 394 V HN 0.915 nan 8.190 nan 0.000 0.466 395 A N 5.536 128.294 122.820 -0.103 0.000 2.313 395 A HA 0.595 4.911 4.320 -0.008 0.000 0.261 395 A C 0.349 177.943 177.584 0.017 0.000 1.090 395 A CA -0.458 51.559 52.037 -0.033 0.000 0.807 395 A CB 0.333 19.264 19.000 -0.115 0.000 1.055 395 A HN 0.840 nan 8.150 nan 0.000 0.492 396 R N 0.620 121.173 120.500 0.089 0.000 2.297 396 R HA 0.502 4.837 4.340 -0.008 0.000 0.308 396 R C -1.286 175.089 176.300 0.125 0.000 1.029 396 R CA -0.291 55.855 56.100 0.078 0.000 0.929 396 R CB 0.238 30.578 30.300 0.067 0.000 1.046 396 R HN 0.664 nan 8.270 nan 0.000 0.461 397 L N 5.752 127.025 121.223 0.084 0.000 2.275 397 L HA 0.382 4.718 4.340 -0.008 0.000 0.288 397 L C -0.336 176.568 176.870 0.057 0.000 1.046 397 L CA -0.801 54.100 54.840 0.102 0.000 0.805 397 L CB 1.570 43.669 42.059 0.067 0.000 1.193 397 L HN 0.493 nan 8.230 nan 0.000 0.426 398 M N 3.275 122.906 119.600 0.052 0.000 2.180 398 M HA 0.750 5.226 4.480 -0.008 0.000 0.350 398 M C 0.239 176.516 176.300 -0.039 0.000 1.125 398 M CA -0.477 54.817 55.300 -0.011 0.000 1.031 398 M CB 0.772 33.353 32.600 -0.032 0.000 1.623 398 M HN 0.697 nan 8.290 nan 0.000 0.451 399 G N 2.234 110.976 108.800 -0.096 0.000 2.316 399 G HA2 0.383 4.338 3.960 -0.008 0.000 0.296 399 G HA3 0.383 4.338 3.960 -0.008 0.000 0.296 399 G C -2.261 172.561 174.900 -0.129 0.000 1.399 399 G CA -0.826 44.176 45.100 -0.164 0.000 0.833 399 G HN 0.495 nan 8.290 nan 0.000 0.565 400 D N 0.746 121.065 120.400 -0.136 0.000 2.278 400 D HA 0.434 5.070 4.640 -0.008 0.000 0.245 400 D C 0.448 176.732 176.300 -0.027 0.000 1.052 400 D CA -0.455 53.501 54.000 -0.073 0.000 0.834 400 D CB 2.050 42.805 40.800 -0.074 0.000 1.194 400 D HN 0.751 nan 8.370 nan 0.000 0.481 401 K N 0.124 120.512 120.400 -0.020 0.000 2.414 401 K HA 0.484 4.799 4.320 -0.008 0.000 0.272 401 K C -0.278 176.315 176.600 -0.012 0.000 0.993 401 K CA -0.451 55.826 56.287 -0.015 0.000 0.964 401 K CB 0.734 33.219 32.500 -0.025 0.000 0.925 401 K HN 0.290 nan 8.250 nan 0.000 0.487 402 A N 3.364 126.169 122.820 -0.024 0.000 2.256 402 A HA 0.553 4.868 4.320 -0.008 0.000 0.318 402 A C -2.316 175.225 177.584 -0.071 0.000 1.103 402 A CA -1.881 50.131 52.037 -0.042 0.000 0.860 402 A CB 0.054 19.004 19.000 -0.084 0.000 1.182 402 A HN 0.738 nan 8.150 nan 0.000 0.501 403 P HA 0.222 nan 4.420 nan 0.000 0.269 403 P C -2.526 174.704 177.300 -0.117 0.000 1.217 403 P CA -0.728 62.330 63.100 -0.069 0.000 0.783 403 P CB -0.495 31.179 31.700 -0.043 0.000 0.898 404 P HA -0.012 nan 4.420 nan 0.000 0.264 404 P C 0.972 178.182 177.300 -0.149 0.000 1.183 404 P CA 1.122 64.158 63.100 -0.108 0.000 0.763 404 P CB -0.016 31.644 31.700 -0.067 0.000 0.807 405 G N 3.081 111.765 108.800 -0.193 0.000 2.189 405 G HA2 -0.326 3.629 3.960 -0.008 0.000 0.267 405 G HA3 -0.326 3.629 3.960 -0.008 0.000 0.267 405 G C 0.604 175.201 174.900 -0.505 0.000 0.975 405 G CA 0.100 45.055 45.100 -0.243 0.000 0.644 405 G HN 0.609 nan 8.290 nan 0.000 0.537 406 R N -0.265 119.860 120.500 -0.625 0.000 2.668 406 R HA 0.530 4.866 4.340 -0.008 0.000 0.435 406 R C 0.768 176.382 176.300 -1.144 0.000 1.059 406 R CA 0.299 55.677 56.100 -1.203 0.000 1.073 406 R CB 0.900 30.861 30.300 -0.564 0.000 1.401 406 R HN 0.463 nan 8.270 nan 0.000 0.590 407 A N 0.579 122.960 122.820 -0.732 0.000 2.915 407 A HA 0.109 4.425 4.320 -0.008 0.000 0.292 407 A C 0.084 177.590 177.584 -0.130 0.000 1.632 407 A CA -0.538 51.307 52.037 -0.321 0.000 1.337 407 A CB -0.601 18.294 19.000 -0.175 0.000 1.111 407 A HN 0.628 nan 8.150 nan 0.000 0.569 408 W N 2.072 123.481 121.300 0.182 0.000 2.863 408 W HA 0.364 5.020 4.660 -0.006 0.000 0.258 408 W C 1.110 177.894 176.519 0.441 0.000 1.298 408 W CA 0.236 57.745 57.345 0.273 0.000 1.451 408 W CB 0.343 29.919 29.460 0.194 0.000 1.107 408 W HN 0.648 nan 8.180 nan 0.000 0.641 409 A N 0.863 124.022 122.820 0.565 0.000 2.306 409 A HA 0.531 4.846 4.320 -0.008 0.000 0.330 409 A C -0.518 177.496 177.584 0.717 0.000 1.146 409 A CA -0.854 51.472 52.037 0.482 0.000 0.827 409 A CB 0.147 19.392 19.000 0.408 0.000 1.178 409 A HN 0.197 nan 8.150 nan 0.000 0.490 410 W N 0.673 122.204 121.300 0.385 0.000 2.089 410 W HA 0.516 5.171 4.660 -0.008 0.000 0.355 410 W C 0.005 176.783 176.519 0.432 0.000 1.305 410 W CA -1.118 56.488 57.345 0.434 0.000 1.281 410 W CB -0.556 29.008 29.460 0.174 0.000 1.183 410 W HN 0.883 nan 8.180 nan 0.000 0.604 411 A N 3.187 126.326 122.820 0.530 0.000 2.288 411 A HA 0.680 4.995 4.320 -0.008 0.000 0.320 411 A C -0.716 176.961 177.584 0.156 0.000 1.217 411 A CA -0.932 51.297 52.037 0.320 0.000 0.840 411 A CB 0.247 19.406 19.000 0.266 0.000 1.179 411 A HN 0.693 nan 8.150 nan 0.000 0.504 412 L N 3.415 124.639 121.223 0.002 0.000 2.357 412 L HA 0.606 4.942 4.340 -0.008 0.000 0.273 412 L C -0.154 176.724 176.870 0.013 0.000 1.080 412 L CA -0.546 54.195 54.840 -0.165 0.000 0.803 412 L CB 0.992 42.890 42.059 -0.269 0.000 1.174 412 L HN 0.895 nan 8.230 nan 0.000 0.443 413 W N 2.492 123.750 121.300 -0.071 0.000 3.083 413 W HA 0.691 5.348 4.660 -0.006 0.000 0.333 413 W C -1.403 175.090 176.519 -0.044 0.000 1.217 413 W CA -0.819 56.499 57.345 -0.045 0.000 1.170 413 W CB 1.552 30.993 29.460 -0.032 0.000 1.437 413 W HN 0.657 nan 8.180 nan 0.000 0.557 414 E N 1.347 121.750 120.200 0.339 0.000 2.413 414 E HA 0.746 5.091 4.350 -0.008 0.000 0.277 414 E C -2.417 174.362 176.600 0.299 0.000 0.958 414 E CA -1.123 55.420 56.400 0.239 0.000 0.779 414 E CB 2.876 32.595 29.700 0.031 0.000 1.278 414 E HN 0.324 nan 8.360 nan 0.000 0.456 415 L N 0.893 122.267 121.223 0.253 0.000 2.470 415 L HA 0.500 4.835 4.340 -0.008 0.000 0.268 415 L C -1.477 175.452 176.870 0.098 0.000 0.964 415 L CA 0.017 54.953 54.840 0.161 0.000 0.839 415 L CB 2.481 44.640 42.059 0.167 0.000 1.276 415 L HN 0.768 nan 8.230 nan 0.000 0.403 416 T N 4.144 118.733 114.554 0.059 0.000 2.771 416 T HA 0.739 5.085 4.350 -0.008 0.000 0.281 416 T C -1.062 173.654 174.700 0.026 0.000 0.982 416 T CA -0.373 61.748 62.100 0.035 0.000 0.978 416 T CB 1.473 70.355 68.868 0.023 0.000 0.930 416 T HN 0.508 nan 8.240 nan 0.000 0.447 417 V N 5.186 125.111 119.914 0.019 0.000 3.012 417 V HA 0.668 4.784 4.120 -0.008 0.000 0.307 417 V C -2.652 173.443 176.094 0.002 0.000 1.166 417 V CA -2.574 59.732 62.300 0.009 0.000 0.974 417 V CB 2.804 34.633 31.823 0.009 0.000 1.040 417 V HN 0.637 nan 8.190 nan 0.000 0.428 418 P HA 0.356 nan 4.420 nan 0.000 0.279 418 P C -1.030 176.265 177.300 -0.009 0.000 1.239 418 P CA 0.017 63.114 63.100 -0.005 0.000 0.789 418 P CB 1.316 33.012 31.700 -0.006 0.000 0.933 419 V N -0.235 119.674 119.914 -0.009 0.000 2.531 419 V HA 0.494 4.609 4.120 -0.008 0.000 0.301 419 V C -0.110 175.977 176.094 -0.010 0.000 1.034 419 V CA -0.927 61.366 62.300 -0.011 0.000 0.865 419 V CB 1.789 33.606 31.823 -0.010 0.000 0.995 419 V HN 0.380 nan 8.190 nan 0.000 0.424 420 E N 2.863 123.055 120.200 -0.013 0.000 2.343 420 E HA 0.589 4.934 4.350 -0.008 0.000 0.269 420 E C 0.396 176.990 176.600 -0.010 0.000 1.047 420 E CA -0.317 56.076 56.400 -0.011 0.000 0.874 420 E CB 1.828 31.521 29.700 -0.012 0.000 1.033 420 E HN 1.081 nan 8.360 nan 0.000 0.409 421 A N 1.389 124.204 122.820 -0.008 0.000 2.498 421 A HA 0.382 4.697 4.320 -0.008 0.000 0.239 421 A C 1.221 178.800 177.584 -0.007 0.000 1.068 421 A CA 0.642 52.675 52.037 -0.007 0.000 0.766 421 A CB -0.272 18.725 19.000 -0.005 0.000 1.003 421 A HN 0.831 nan 8.150 nan 0.000 0.497 422 G N 1.382 110.178 108.800 -0.006 0.000 2.168 422 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.263 422 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.263 422 G C 0.527 175.422 174.900 -0.008 0.000 0.977 422 G CA 1.360 46.456 45.100 -0.006 0.000 0.659 422 G HN 2.010 nan 8.290 nan 0.000 0.533 423 T N -1.964 112.583 114.554 -0.011 0.000 2.912 423 T HA 0.710 5.055 4.350 -0.008 0.000 0.280 423 T C -0.330 174.362 174.700 -0.014 0.000 0.989 423 T CA -0.703 61.389 62.100 -0.014 0.000 0.995 423 T CB 2.512 71.370 68.868 -0.017 0.000 1.077 423 T HN 0.102 nan 8.240 nan 0.000 0.531 424 E N 0.706 120.895 120.200 -0.017 0.000 2.191 424 E HA 0.555 4.901 4.350 -0.008 0.000 0.274 424 E C -0.700 175.885 176.600 -0.026 0.000 0.948 424 E CA -0.616 55.773 56.400 -0.018 0.000 0.802 424 E CB 1.993 31.684 29.700 -0.016 0.000 1.137 424 E HN 0.571 nan 8.360 nan 0.000 0.397 425 L N 1.074 122.280 121.223 -0.028 0.000 2.370 425 L HA 0.452 4.788 4.340 -0.008 0.000 0.266 425 L C 0.033 176.877 176.870 -0.043 0.000 1.002 425 L CA -0.698 54.118 54.840 -0.040 0.000 0.818 425 L CB 2.049 44.086 42.059 -0.036 0.000 1.325 425 L HN 0.423 nan 8.230 nan 0.000 0.418 426 E N 3.111 123.275 120.200 -0.060 0.000 2.207 426 E HA 0.422 4.768 4.350 -0.008 0.000 0.250 426 E C -1.158 175.389 176.600 -0.089 0.000 0.890 426 E CA -0.494 55.870 56.400 -0.061 0.000 0.749 426 E CB 1.163 30.833 29.700 -0.050 0.000 1.193 426 E HN 0.469 nan 8.360 nan 0.000 0.423 427 I N 4.203 124.729 120.570 -0.074 0.000 2.371 427 I HA 0.249 4.414 4.170 -0.008 0.000 0.290 427 I C -0.421 175.653 176.117 -0.072 0.000 1.028 427 I CA -0.624 60.633 61.300 -0.072 0.000 1.345 427 I CB 1.178 39.161 38.000 -0.029 0.000 1.407 427 I HN 0.214 nan 8.210 nan 0.000 0.501 428 V N 5.445 125.308 119.914 -0.084 0.000 2.760 428 V HA 0.468 4.583 4.120 -0.008 0.000 0.309 428 V C -0.365 175.741 176.094 0.019 0.000 1.077 428 V CA -0.696 61.589 62.300 -0.025 0.000 0.910 428 V CB 1.918 33.680 31.823 -0.101 0.000 1.008 428 V HN 0.996 nan 8.190 nan 0.000 0.424 429 C N 3.148 122.493 119.300 0.074 0.000 2.712 429 C HA 1.014 5.469 4.460 -0.008 0.000 0.308 429 C C -0.805 174.135 174.990 -0.083 0.000 1.201 429 C CA -0.886 58.114 59.018 -0.031 0.000 1.554 429 C CB 1.357 29.066 27.740 -0.051 0.000 2.117 429 C HN 1.109 nan 8.230 nan 0.000 0.480 430 K N 2.248 122.493 120.400 -0.259 0.000 2.527 430 K HA 0.856 5.171 4.320 -0.008 0.000 0.260 430 K C -1.132 175.316 176.600 -0.253 0.000 0.937 430 K CA -0.346 55.786 56.287 -0.258 0.000 0.826 430 K CB 1.987 34.132 32.500 -0.592 0.000 1.359 430 K HN 1.237 nan 8.250 nan 0.000 0.434 431 A N 1.749 124.497 122.820 -0.121 0.000 2.354 431 A HA 0.754 5.069 4.320 -0.008 0.000 0.321 431 A C -1.078 176.453 177.584 -0.089 0.000 1.125 431 A CA -0.841 51.125 52.037 -0.117 0.000 0.799 431 A CB 1.773 20.755 19.000 -0.030 0.000 1.293 431 A HN 0.407 nan 8.150 nan 0.000 0.452 432 V N 2.271 122.117 119.914 -0.114 0.000 2.588 432 V HA 0.433 4.548 4.120 -0.008 0.000 0.304 432 V C -0.632 175.364 176.094 -0.163 0.000 1.042 432 V CA -0.636 61.593 62.300 -0.119 0.000 0.877 432 V CB 1.679 33.424 31.823 -0.130 0.000 0.996 432 V HN 1.114 nan 8.190 nan 0.000 0.425 433 D N 2.628 122.927 120.400 -0.167 0.000 2.539 433 D HA 0.230 4.865 4.640 -0.008 0.000 0.276 433 D C 1.280 177.391 176.300 -0.315 0.000 1.206 433 D CA 0.079 53.959 54.000 -0.200 0.000 1.081 433 D CB 1.017 41.724 40.800 -0.155 0.000 1.142 433 D HN 0.429 nan 8.370 nan 0.000 0.595 434 S N -1.599 113.948 115.700 -0.256 0.000 2.515 434 S HA -0.098 4.367 4.470 -0.008 0.000 0.231 434 S C 1.582 176.066 174.600 -0.193 0.000 0.987 434 S CA 0.744 58.785 58.200 -0.266 0.000 0.936 434 S CB -0.470 62.624 63.200 -0.177 0.000 0.766 434 S HN 0.420 nan 8.310 nan 0.000 0.528 435 S N -0.362 115.265 115.700 -0.122 0.000 2.577 435 S HA 0.233 4.699 4.470 -0.008 0.000 0.219 435 S C -0.220 174.442 174.600 0.104 0.000 0.962 435 S CA -0.698 57.501 58.200 -0.000 0.000 0.921 435 S CB -0.883 62.311 63.200 -0.011 0.000 0.789 435 S HN 0.516 nan 8.310 nan 0.000 0.497 436 Y N 0.742 121.016 120.300 -0.044 0.000 4.177 436 Y HA -0.212 4.336 4.550 -0.003 0.000 0.227 436 Y C 0.392 176.271 175.900 -0.036 0.000 1.154 436 Y CA 0.362 58.436 58.100 -0.043 0.000 1.887 436 Y CB -2.436 36.000 38.460 -0.040 0.000 1.594 436 Y HN 0.345 nan 8.280 nan 0.000 0.668 437 N N 0.690 119.416 118.700 0.043 0.000 2.518 437 N HA 0.460 5.196 4.740 -0.008 0.000 0.266 437 N C 0.112 175.636 175.510 0.022 0.000 1.196 437 N CA 0.684 53.752 53.050 0.029 0.000 0.947 437 N CB 1.421 39.910 38.487 0.004 0.000 1.098 437 N HN 0.184 nan 8.380 nan 0.000 0.450 438 V N -0.348 119.591 119.914 0.041 0.000 3.074 438 V HA 0.487 4.603 4.120 -0.008 0.000 0.314 438 V C -0.323 175.824 176.094 0.089 0.000 1.117 438 V CA -1.052 61.281 62.300 0.054 0.000 1.014 438 V CB 1.923 33.780 31.823 0.058 0.000 1.057 438 V HN 0.476 nan 8.190 nan 0.000 0.438 439 Q N 2.551 122.442 119.800 0.151 0.000 2.261 439 Q HA 0.478 4.813 4.340 -0.008 0.000 0.252 439 Q C -2.447 173.687 176.000 0.223 0.000 0.915 439 Q CA -1.721 54.211 55.803 0.215 0.000 0.915 439 Q CB 1.636 30.575 28.738 0.335 0.000 1.204 439 Q HN 0.675 nan 8.270 nan 0.000 0.421 440 P HA 0.049 nan 4.420 nan 0.000 0.277 440 P C -0.642 176.283 177.300 -0.625 0.000 1.240 440 P CA -0.199 62.807 63.100 -0.156 0.000 0.798 440 P CB 0.938 32.578 31.700 -0.101 0.000 0.979 441 D N -0.163 119.716 120.400 -0.869 0.000 2.097 441 D HA -0.084 4.552 4.640 -0.008 0.000 0.195 441 D C 0.964 176.728 176.300 -0.893 0.000 0.989 441 D CA 1.653 54.674 54.000 -1.631 0.000 0.827 441 D CB -0.274 39.947 40.800 -0.965 0.000 0.966 441 D HN 0.495 nan 8.370 nan 0.000 0.456 442 S N -1.264 114.177 115.700 -0.432 0.000 2.634 442 S HA 0.476 4.941 4.470 -0.008 0.000 0.296 442 S C 0.788 175.337 174.600 -0.085 0.000 1.104 442 S CA -0.897 57.183 58.200 -0.200 0.000 0.920 442 S CB 2.172 65.294 63.200 -0.130 0.000 1.111 442 S HN -0.122 nan 8.310 nan 0.000 0.493 443 V N 1.367 121.280 119.914 -0.001 0.000 2.446 443 V HA 0.043 4.158 4.120 -0.008 0.000 0.244 443 V C 2.977 179.141 176.094 0.117 0.000 1.039 443 V CA 1.809 64.153 62.300 0.074 0.000 1.045 443 V CB -1.602 30.297 31.823 0.126 0.000 0.681 443 V HN 1.023 nan 8.190 nan 0.000 0.459 444 A N 1.054 123.925 122.820 0.085 0.000 1.917 444 A HA -0.174 4.142 4.320 -0.008 0.000 0.219 444 A C 0.509 178.162 177.584 0.115 0.000 1.182 444 A CA 2.379 54.471 52.037 0.091 0.000 0.633 444 A CB -1.959 17.045 19.000 0.006 0.000 0.819 444 A HN 0.562 nan 8.150 nan 0.000 0.448 445 P HA -0.029 nan 4.420 nan 0.000 0.226 445 P C 0.990 178.340 177.300 0.084 0.000 1.153 445 P CA 0.859 63.994 63.100 0.058 0.000 0.777 445 P CB -0.137 31.570 31.700 0.011 0.000 0.794 446 I N -7.141 113.489 120.570 0.101 0.000 3.941 446 I HA 0.343 4.509 4.170 -0.008 0.000 0.335 446 I C 0.291 176.489 176.117 0.134 0.000 1.402 446 I CA -0.887 60.467 61.300 0.090 0.000 1.112 446 I CB -0.445 37.586 38.000 0.050 0.000 1.043 446 I HN -0.216 nan 8.210 nan 0.000 0.395 447 W N 4.336 125.645 121.300 0.014 0.000 2.158 447 W HA 0.286 4.941 4.660 -0.008 0.000 0.339 447 W C -0.005 176.529 176.519 0.025 0.000 1.294 447 W CA 0.468 57.828 57.345 0.025 0.000 1.231 447 W CB 0.533 30.005 29.460 0.020 0.000 1.143 447 W HN 0.474 nan 8.180 nan 0.000 0.571 448 N N 3.724 121.937 118.700 -0.811 0.000 2.494 448 N HA 0.231 4.967 4.740 -0.008 0.000 0.270 448 N C 0.260 174.898 175.510 -1.453 0.000 1.285 448 N CA -0.709 51.856 53.050 -0.809 0.000 0.812 448 N CB 1.079 39.393 38.487 -0.288 0.000 1.557 448 N HN 0.534 nan 8.380 nan 0.000 0.487 449 L N -2.481 118.141 121.223 -1.001 0.000 2.362 449 L HA 0.205 4.540 4.340 -0.008 0.000 0.219 449 L C 0.990 177.659 176.870 -0.335 0.000 1.134 449 L CA 0.879 55.249 54.840 -0.782 0.000 0.807 449 L CB -0.136 41.371 42.059 -0.920 0.000 0.927 449 L HN 0.491 nan 8.230 nan 0.000 0.447 450 R N 0.823 121.182 120.500 -0.234 0.000 2.362 450 R HA 0.202 4.538 4.340 -0.008 0.000 0.227 450 R C 1.265 177.568 176.300 0.005 0.000 0.905 450 R CA 0.674 56.795 56.100 0.034 0.000 1.067 450 R CB 0.321 30.700 30.300 0.132 0.000 1.078 450 R HN 0.609 nan 8.270 nan 0.000 0.516 451 G N 1.798 110.494 108.800 -0.172 0.000 2.203 451 G HA2 -0.294 3.662 3.960 -0.008 0.000 0.263 451 G HA3 -0.294 3.662 3.960 -0.008 0.000 0.263 451 G C 0.477 175.380 174.900 0.005 0.000 1.012 451 G CA 0.698 45.730 45.100 -0.113 0.000 0.749 451 G HN 0.278 nan 8.290 nan 0.000 0.512 452 V N -2.644 117.281 119.914 0.019 0.000 3.214 452 V HA 0.741 4.857 4.120 -0.008 0.000 0.306 452 V C 1.645 177.764 176.094 0.043 0.000 1.078 452 V CA -0.280 62.072 62.300 0.087 0.000 1.077 452 V CB 1.223 33.140 31.823 0.158 0.000 1.121 452 V HN 1.152 nan 8.190 nan 0.000 0.468 453 L N 0.094 121.358 121.223 0.068 0.000 3.601 453 L HA -0.144 4.192 4.340 -0.008 0.000 0.469 453 L C 0.555 177.458 176.870 0.056 0.000 1.294 453 L CA 0.991 55.867 54.840 0.059 0.000 0.829 453 L CB -1.534 40.546 42.059 0.035 0.000 1.628 453 L HN 0.976 nan 8.230 nan 0.000 0.868 454 S N 0.097 115.838 115.700 0.069 0.000 2.464 454 S HA 0.498 4.963 4.470 -0.008 0.000 0.313 454 S C 0.992 175.651 174.600 0.099 0.000 1.078 454 S CA 0.177 58.424 58.200 0.078 0.000 1.096 454 S CB 0.368 63.619 63.200 0.085 0.000 1.032 454 S HN 0.469 nan 8.310 nan 0.000 0.498 455 T N 1.366 115.981 114.554 0.102 0.000 3.170 455 T HA 0.532 4.878 4.350 -0.008 0.000 0.288 455 T C 0.555 175.337 174.700 0.136 0.000 0.992 455 T CA 0.024 62.201 62.100 0.129 0.000 0.909 455 T CB 0.191 69.135 68.868 0.127 0.000 1.133 455 T HN 0.587 nan 8.240 nan 0.000 0.530 456 A N 1.296 124.178 122.820 0.104 0.000 2.386 456 A HA 0.479 4.794 4.320 -0.008 0.000 0.246 456 A C 0.312 178.031 177.584 0.225 0.000 1.089 456 A CA -0.625 51.450 52.037 0.063 0.000 0.790 456 A CB -0.131 18.863 19.000 -0.009 0.000 1.042 456 A HN 0.525 nan 8.150 nan 0.000 0.497 457 W N 0.696 122.073 121.300 0.129 0.000 2.314 457 W HA 0.083 4.738 4.660 -0.009 0.000 0.339 457 W C 0.874 177.514 176.519 0.201 0.000 1.293 457 W CA 0.204 57.645 57.345 0.160 0.000 1.288 457 W CB -0.661 28.908 29.460 0.182 0.000 1.186 457 W HN 0.685 nan 8.180 nan 0.000 0.566 458 H N 3.950 123.209 119.070 0.314 0.000 2.580 458 H HA 0.345 4.896 4.556 -0.008 0.000 0.322 458 H C -0.304 175.143 175.328 0.199 0.000 1.082 458 H CA -0.326 55.846 56.048 0.206 0.000 1.383 458 H CB 0.588 30.434 29.762 0.141 0.000 1.450 458 H HN 0.312 nan 8.280 nan 0.000 0.505 459 R N 4.159 124.631 120.500 -0.048 0.000 2.480 459 R HA 0.414 4.750 4.340 -0.008 0.000 0.306 459 R C -1.368 174.788 176.300 -0.240 0.000 0.958 459 R CA -0.963 55.082 56.100 -0.091 0.000 0.861 459 R CB 2.427 32.763 30.300 0.059 0.000 1.171 459 R HN 0.257 nan 8.270 nan 0.000 0.445 460 V N 3.848 123.636 119.914 -0.211 0.000 2.443 460 V HA 0.405 4.520 4.120 -0.008 0.000 0.293 460 V C -0.220 175.832 176.094 -0.069 0.000 1.021 460 V CA -0.866 61.340 62.300 -0.156 0.000 0.848 460 V CB 1.805 33.521 31.823 -0.179 0.000 0.998 460 V HN 0.662 nan 8.190 nan 0.000 0.424 461 R N 3.214 123.692 120.500 -0.036 0.000 2.312 461 R HA 0.806 5.142 4.340 -0.008 0.000 0.311 461 R C -0.606 175.686 176.300 -0.013 0.000 1.004 461 R CA -0.446 55.641 56.100 -0.022 0.000 0.902 461 R CB 1.944 32.239 30.300 -0.009 0.000 1.073 461 R HN 0.670 nan 8.270 nan 0.000 0.457 462 V N -1.138 118.768 119.914 -0.015 0.000 3.159 462 V HA 0.748 4.864 4.120 -0.008 0.000 0.308 462 V C -0.503 175.585 176.094 -0.010 0.000 1.190 462 V CA -0.957 61.338 62.300 -0.009 0.000 1.037 462 V CB 2.153 33.971 31.823 -0.008 0.000 1.060 462 V HN 0.831 nan 8.190 nan 0.000 0.437 463 S N 0.648 116.344 115.700 -0.006 0.000 2.607 463 S HA 0.879 5.344 4.470 -0.008 0.000 0.303 463 S C -0.704 173.892 174.600 -0.007 0.000 1.086 463 S CA -0.739 57.457 58.200 -0.007 0.000 0.995 463 S CB 1.723 64.921 63.200 -0.004 0.000 1.084 463 S HN 1.339 nan 8.310 nan 0.000 0.507 464 V N 2.698 122.607 119.914 -0.008 0.000 2.398 464 V HA 0.361 4.476 4.120 -0.008 0.000 0.286 464 V C 0.336 176.427 176.094 -0.005 0.000 1.026 464 V CA -0.710 61.586 62.300 -0.007 0.000 0.868 464 V CB 1.025 32.843 31.823 -0.009 0.000 0.982 464 V HN 0.965 nan 8.190 nan 0.000 0.443 465 Q N 2.342 122.140 119.800 -0.004 0.000 2.540 465 Q HA 0.100 4.435 4.340 -0.008 0.000 0.256 465 Q C -0.167 175.832 176.000 -0.003 0.000 1.084 465 Q CA 0.221 56.023 55.803 -0.003 0.000 0.956 465 Q CB 0.563 29.300 28.738 -0.002 0.000 1.303 465 Q HN 0.667 nan 8.270 nan 0.000 0.509 466 D N 0.000 120.399 120.400 -0.002 0.000 6.856 466 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 466 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 466 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 466 D HN 0.000 nan 8.370 nan 0.000 0.683