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 2ahm_1_F DATA FIRST_RESID 55 DATA SEQUENCE DRDAAMQRKL EKMADQAMTQ MYKQARSEDK RAKVTSAMQT MLFTMLRKLD DATA SEQUENCE NDALNNIINN ARDGCVPLNI IPLTTAAKLM VVVPDYGTYK NTCDGNTFTY DATA SEQUENCE ASALWEIQQV VDADSKIVQL SEINMDNSPN LAWPLIVTAL RAN 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.300 176.300 -0.001 0.000 2.045 55 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 55 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 56 R N 1.538 122.037 120.500 -0.001 0.000 3.332 56 R HA -0.130 4.210 4.340 -0.000 0.000 0.263 56 R C 0.065 176.364 176.300 -0.001 0.000 1.053 56 R CA 0.926 57.025 56.100 -0.001 0.000 0.705 56 R CB -2.987 27.313 30.300 -0.001 0.000 1.166 56 R HN 0.573 nan 8.270 nan 0.000 0.427 57 D N -0.590 119.809 120.400 -0.001 0.000 2.349 57 D HA 0.170 4.810 4.640 -0.000 0.000 0.224 57 D C 1.223 177.522 176.300 -0.001 0.000 1.029 57 D CA 1.011 55.011 54.000 -0.001 0.000 0.879 57 D CB 0.395 41.194 40.800 -0.001 0.000 0.906 57 D HN 0.532 nan 8.370 nan 0.000 0.528 58 A N -0.054 122.765 122.820 -0.001 0.000 2.035 58 A HA 0.349 4.669 4.320 -0.000 0.000 0.208 58 A C 2.034 179.617 177.584 -0.001 0.000 1.206 58 A CA 0.670 52.706 52.037 -0.001 0.000 0.773 58 A CB 0.069 19.069 19.000 -0.001 0.000 0.878 58 A HN 0.149 nan 8.150 nan 0.000 0.469 59 A N -1.001 121.819 122.820 -0.001 0.000 2.235 59 A HA 0.205 4.525 4.320 -0.000 0.000 0.208 59 A C 1.775 179.358 177.584 -0.001 0.000 1.172 59 A CA 1.029 53.066 52.037 -0.001 0.000 0.786 59 A CB -0.336 18.663 19.000 -0.001 0.000 0.804 59 A HN 0.385 nan 8.150 nan 0.000 0.479 60 M N -1.883 117.716 119.600 -0.001 0.000 2.858 60 M HA 0.079 4.559 4.480 -0.000 0.000 0.255 60 M C 2.140 178.438 176.300 -0.002 0.000 1.336 60 M CA 1.071 56.370 55.300 -0.002 0.000 1.220 60 M CB -1.141 31.458 32.600 -0.002 0.000 1.252 60 M HN 0.680 nan 8.290 nan 0.000 0.538 61 Q N 0.664 120.462 119.800 -0.002 0.000 2.083 61 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 61 Q C 2.148 178.146 176.000 -0.003 0.000 0.969 61 Q CA 1.328 57.129 55.803 -0.003 0.000 0.838 61 Q CB 0.081 28.817 28.738 -0.003 0.000 0.900 61 Q HN 0.331 nan 8.270 nan 0.000 0.436 62 R N -0.091 120.408 120.500 -0.003 0.000 2.193 62 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 62 R C 1.963 178.262 176.300 -0.002 0.000 1.110 62 R CA 0.949 57.048 56.100 -0.002 0.000 0.988 62 R CB 0.202 30.501 30.300 -0.002 0.000 0.871 62 R HN 0.026 nan 8.270 nan 0.000 0.458 63 K N 0.337 120.736 120.400 -0.002 0.000 2.186 63 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 63 K C 1.969 178.567 176.600 -0.003 0.000 1.052 63 K CA 0.701 56.987 56.287 -0.002 0.000 0.965 63 K CB -0.027 32.472 32.500 -0.001 0.000 0.746 63 K HN 0.227 nan 8.250 nan 0.000 0.457 64 L N 0.857 122.078 121.223 -0.004 0.000 2.044 64 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 64 L C 2.049 178.916 176.870 -0.006 0.000 1.075 64 L CA 1.294 56.131 54.840 -0.005 0.000 0.747 64 L CB -0.322 41.733 42.059 -0.005 0.000 0.903 64 L HN 0.180 nan 8.230 nan 0.000 0.435 65 E N -0.057 120.140 120.200 -0.006 0.000 2.209 65 E HA -0.287 4.063 4.350 -0.000 0.000 0.196 65 E C 2.001 178.596 176.600 -0.007 0.000 0.993 65 E CA 1.090 57.485 56.400 -0.008 0.000 0.819 65 E CB -0.049 29.646 29.700 -0.007 0.000 0.745 65 E HN 0.367 nan 8.360 nan 0.000 0.477 66 K N 0.293 120.690 120.400 -0.005 0.000 2.044 66 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 66 K C 2.119 178.716 176.600 -0.004 0.000 1.049 66 K CA 0.800 57.085 56.287 -0.004 0.000 0.945 66 K CB 0.148 32.647 32.500 -0.002 0.000 0.724 66 K HN -0.007 nan 8.250 nan 0.000 0.440 67 M N 0.767 120.365 119.600 -0.004 0.000 2.117 67 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 67 M C 2.372 178.668 176.300 -0.007 0.000 1.065 67 M CA 1.539 56.837 55.300 -0.004 0.000 1.114 67 M CB -1.078 31.520 32.600 -0.003 0.000 1.361 67 M HN 0.275 nan 8.290 nan 0.000 0.408 68 A N 0.305 123.119 122.820 -0.010 0.000 1.865 68 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 68 A C 1.948 179.521 177.584 -0.019 0.000 1.191 68 A CA 2.264 54.292 52.037 -0.015 0.000 0.623 68 A CB -0.989 18.001 19.000 -0.016 0.000 0.826 68 A HN 0.383 nan 8.150 nan 0.000 0.444 69 D N -1.056 119.334 120.400 -0.017 0.000 2.104 69 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 69 D C 2.123 178.416 176.300 -0.012 0.000 0.994 69 D CA 1.576 55.565 54.000 -0.019 0.000 0.830 69 D CB -0.257 40.536 40.800 -0.012 0.000 0.959 69 D HN 0.583 nan 8.370 nan 0.000 0.452 70 Q N -0.250 119.547 119.800 -0.005 0.000 2.135 70 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 70 Q C 1.992 177.993 176.000 0.002 0.000 0.981 70 Q CA 1.449 57.253 55.803 0.002 0.000 0.856 70 Q CB -0.081 28.659 28.738 0.003 0.000 0.902 70 Q HN 0.274 nan 8.270 nan 0.000 0.425 71 A N 0.705 123.522 122.820 -0.005 0.000 1.877 71 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 71 A C 2.054 179.632 177.584 -0.011 0.000 1.186 71 A CA 1.569 53.603 52.037 -0.005 0.000 0.620 71 A CB -0.528 18.466 19.000 -0.010 0.000 0.822 71 A HN 0.426 nan 8.150 nan 0.000 0.443 72 M N -1.177 118.405 119.600 -0.031 0.000 2.296 72 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 72 M C 1.958 178.228 176.300 -0.049 0.000 1.064 72 M CA 1.659 56.920 55.300 -0.066 0.000 1.109 72 M CB -0.348 32.189 32.600 -0.105 0.000 1.396 72 M HN 0.401 nan 8.290 nan 0.000 0.430 73 T N 0.197 114.748 114.554 -0.005 0.000 3.031 73 T HA -0.065 4.285 4.350 -0.000 0.000 0.254 73 T C 1.728 176.473 174.700 0.075 0.000 1.060 73 T CA 0.700 62.828 62.100 0.048 0.000 1.135 73 T CB -0.030 68.859 68.868 0.035 0.000 0.896 73 T HN 0.535 nan 8.240 nan 0.000 0.472 74 Q N 0.802 120.630 119.800 0.047 0.000 2.248 74 Q HA -0.067 4.273 4.340 -0.000 0.000 0.208 74 Q C 1.351 177.385 176.000 0.057 0.000 0.984 74 Q CA 1.434 57.263 55.803 0.044 0.000 0.875 74 Q CB -0.391 28.364 28.738 0.028 0.000 0.910 74 Q HN 0.432 nan 8.270 nan 0.000 0.433 75 M N -0.529 119.120 119.600 0.082 0.000 2.705 75 M HA 0.270 4.750 4.480 -0.000 0.000 0.387 75 M C -1.100 175.288 176.300 0.147 0.000 1.204 75 M CA -0.526 54.825 55.300 0.085 0.000 0.905 75 M CB 1.022 33.660 32.600 0.064 0.000 1.394 75 M HN 0.069 nan 8.290 nan 0.000 0.515 76 Y N 2.281 122.582 120.300 0.002 0.000 2.304 76 Y HA 0.236 4.786 4.550 -0.000 0.000 0.328 76 Y C 0.515 176.417 175.900 0.002 0.000 1.123 76 Y CA -0.624 57.477 58.100 0.002 0.000 1.218 76 Y CB 0.684 39.145 38.460 0.002 0.000 1.207 76 Y HN 0.066 nan 8.280 nan 0.000 0.495 77 K N 5.926 126.007 120.400 -0.531 0.000 2.250 77 K HA -0.014 4.306 4.320 -0.000 0.000 0.277 77 K C 0.160 176.468 176.600 -0.487 0.000 1.091 77 K CA 0.166 56.190 56.287 -0.439 0.000 1.046 77 K CB 0.032 32.303 32.500 -0.380 0.000 0.982 77 K HN 0.809 nan 8.250 nan 0.000 0.429 78 Q N 2.475 122.136 119.800 -0.230 0.000 2.217 78 Q HA 0.209 4.549 4.340 -0.000 0.000 0.226 78 Q C -0.308 175.634 176.000 -0.097 0.000 0.875 78 Q CA -0.467 55.255 55.803 -0.135 0.000 0.974 78 Q CB 0.703 29.417 28.738 -0.040 0.000 1.079 78 Q HN 0.408 nan 8.270 nan 0.000 0.463 79 A N 1.409 124.157 122.820 -0.119 0.000 2.306 79 A HA 0.560 4.880 4.320 -0.000 0.000 0.314 79 A C -0.364 177.178 177.584 -0.070 0.000 1.164 79 A CA -0.888 51.103 52.037 -0.077 0.000 0.822 79 A CB 0.635 19.593 19.000 -0.071 0.000 1.130 79 A HN 0.283 nan 8.150 nan 0.000 0.496 80 R N 0.784 121.257 120.500 -0.044 0.000 2.873 80 R HA 0.435 4.775 4.340 -0.000 0.000 0.267 80 R C -0.229 176.051 176.300 -0.035 0.000 1.009 80 R CA 0.621 56.701 56.100 -0.032 0.000 1.152 80 R CB -0.039 30.249 30.300 -0.020 0.000 1.047 80 R HN 0.629 nan 8.270 nan 0.000 0.470 81 S N -0.115 115.570 115.700 -0.025 0.000 2.552 81 S HA 0.221 4.691 4.470 -0.000 0.000 0.272 81 S C -1.033 173.561 174.600 -0.011 0.000 1.150 81 S CA -1.118 57.069 58.200 -0.022 0.000 0.849 81 S CB 1.721 64.904 63.200 -0.029 0.000 1.113 81 S HN 0.689 nan 8.310 nan 0.000 0.458 82 E N 0.962 121.157 120.200 -0.008 0.000 2.539 82 E HA -0.208 4.142 4.350 -0.000 0.000 0.253 82 E C -1.119 175.481 176.600 -0.002 0.000 1.145 82 E CA 0.665 57.063 56.400 -0.003 0.000 0.738 82 E CB -1.307 28.393 29.700 -0.001 0.000 1.308 82 E HN 0.644 nan 8.360 nan 0.000 0.409 83 D N 0.403 120.801 120.400 -0.003 0.000 7.852 83 D HA -0.219 4.421 4.640 -0.000 0.000 0.156 83 D C 1.251 177.552 176.300 0.002 0.000 1.133 83 D CA 1.790 55.789 54.000 -0.001 0.000 0.907 83 D CB 0.200 41.000 40.800 -0.000 0.000 1.634 83 D HN 0.612 nan 8.370 nan 0.000 0.929 84 K N 2.156 122.557 120.400 0.002 0.000 2.356 84 K HA 0.023 4.343 4.320 -0.000 0.000 0.195 84 K C 1.381 177.985 176.600 0.006 0.000 1.037 84 K CA -0.241 56.049 56.287 0.005 0.000 1.014 84 K CB 0.389 32.892 32.500 0.005 0.000 0.815 84 K HN 0.032 nan 8.250 nan 0.000 0.507 85 R N 1.131 121.634 120.500 0.004 0.000 2.200 85 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 85 R C 2.100 178.405 176.300 0.008 0.000 1.127 85 R CA 1.406 57.510 56.100 0.005 0.000 0.989 85 R CB -0.744 29.558 30.300 0.003 0.000 0.869 85 R HN 0.410 nan 8.270 nan 0.000 0.459 86 A N 1.113 123.939 122.820 0.009 0.000 1.970 86 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 86 A C 1.960 179.553 177.584 0.014 0.000 1.170 86 A CA 0.876 52.920 52.037 0.011 0.000 0.645 86 A CB -0.061 18.945 19.000 0.010 0.000 0.816 86 A HN 0.190 nan 8.150 nan 0.000 0.447 87 K N -0.377 120.030 120.400 0.012 0.000 2.167 87 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 87 K C 1.707 178.317 176.600 0.016 0.000 1.052 87 K CA 1.026 57.321 56.287 0.014 0.000 0.956 87 K CB -0.129 32.378 32.500 0.011 0.000 0.735 87 K HN 0.263 nan 8.250 nan 0.000 0.451 88 V N 1.086 121.008 119.914 0.013 0.000 2.307 88 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 88 V C 2.005 178.109 176.094 0.017 0.000 1.045 88 V CA 2.090 64.398 62.300 0.013 0.000 1.024 88 V CB -0.572 31.257 31.823 0.010 0.000 0.651 88 V HN 0.362 nan 8.190 nan 0.000 0.449 89 T N -0.798 113.767 114.554 0.019 0.000 2.788 89 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 89 T C 2.145 176.867 174.700 0.036 0.000 1.044 89 T CA 1.819 63.934 62.100 0.025 0.000 1.139 89 T CB -0.266 68.617 68.868 0.025 0.000 0.867 89 T HN 0.477 nan 8.240 nan 0.000 0.454 90 S N 0.872 116.592 115.700 0.034 0.000 2.348 90 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 90 S C 2.463 177.091 174.600 0.046 0.000 1.033 90 S CA 1.327 59.552 58.200 0.042 0.000 1.010 90 S CB -0.627 62.591 63.200 0.031 0.000 0.891 90 S HN 0.518 nan 8.310 nan 0.000 0.442 91 A N 1.627 124.467 122.820 0.033 0.000 1.892 91 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 91 A C 2.287 179.890 177.584 0.033 0.000 1.188 91 A CA 2.090 54.145 52.037 0.030 0.000 0.631 91 A CB -0.808 18.204 19.000 0.020 0.000 0.822 91 A HN 0.651 nan 8.150 nan 0.000 0.447 92 M N -1.227 118.389 119.600 0.026 0.000 2.117 92 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 92 M C 2.464 178.776 176.300 0.021 0.000 1.065 92 M CA 1.729 57.039 55.300 0.016 0.000 1.114 92 M CB -0.434 32.169 32.600 0.006 0.000 1.361 92 M HN 0.500 nan 8.290 nan 0.000 0.408 93 Q N -0.663 119.171 119.800 0.056 0.000 2.119 93 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 93 Q C 2.044 178.163 176.000 0.198 0.000 0.972 93 Q CA 1.761 57.632 55.803 0.113 0.000 0.847 93 Q CB -0.211 28.645 28.738 0.196 0.000 0.903 93 Q HN 0.493 nan 8.270 nan 0.000 0.433 94 T N 1.333 115.980 114.554 0.154 0.000 2.684 94 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 94 T C 1.717 176.486 174.700 0.114 0.000 1.036 94 T CA 1.386 63.575 62.100 0.149 0.000 1.148 94 T CB -0.220 68.697 68.868 0.083 0.000 0.863 94 T HN 0.308 nan 8.240 nan 0.000 0.436 95 M N 0.523 120.159 119.600 0.059 0.000 2.080 95 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 95 M C 2.212 178.513 176.300 0.002 0.000 1.068 95 M CA 1.640 56.956 55.300 0.027 0.000 1.109 95 M CB -0.290 32.315 32.600 0.009 0.000 1.342 95 M HN 0.254 nan 8.290 nan 0.000 0.405 96 L N 0.407 121.603 121.223 -0.044 0.000 1.994 96 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 96 L C 1.868 178.619 176.870 -0.197 0.000 1.071 96 L CA 2.073 56.815 54.840 -0.163 0.000 0.745 96 L CB -1.075 40.806 42.059 -0.296 0.000 0.892 96 L HN 0.290 nan 8.230 nan 0.000 0.431 97 F N -0.261 119.689 119.950 0.001 0.000 2.234 97 F HA -0.156 4.371 4.527 0.000 0.000 0.299 97 F C 2.437 178.236 175.800 -0.002 0.000 1.087 97 F CA 1.634 59.634 58.000 -0.000 0.000 1.340 97 F CB -1.277 37.723 39.000 0.001 0.000 1.031 97 F HN 0.070 nan 8.300 nan 0.000 0.500 98 T N 0.200 114.845 114.554 0.152 0.000 2.708 98 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 98 T C 2.103 176.833 174.700 0.050 0.000 1.037 98 T CA 1.657 63.809 62.100 0.088 0.000 1.146 98 T CB -0.323 68.580 68.868 0.059 0.000 0.865 98 T HN 0.184 nan 8.240 nan 0.000 0.435 99 M N 0.456 120.067 119.600 0.019 0.000 2.117 99 M HA -0.006 4.474 4.480 -0.000 0.000 0.262 99 M C 2.269 178.566 176.300 -0.004 0.000 1.065 99 M CA 1.519 56.817 55.300 -0.003 0.000 1.114 99 M CB -0.671 31.913 32.600 -0.026 0.000 1.361 99 M HN 0.180 nan 8.290 nan 0.000 0.408 100 L N -0.392 120.825 121.223 -0.012 0.000 2.046 100 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 100 L C 2.715 179.605 176.870 0.034 0.000 1.077 100 L CA 1.382 56.221 54.840 -0.002 0.000 0.747 100 L CB -0.697 41.355 42.059 -0.010 0.000 0.896 100 L HN 0.323 nan 8.230 nan 0.000 0.432 101 R N 0.946 121.484 120.500 0.064 0.000 2.091 101 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 101 R C 2.173 178.491 176.300 0.029 0.000 1.136 101 R CA 1.601 57.734 56.100 0.055 0.000 0.959 101 R CB -0.065 30.273 30.300 0.064 0.000 0.856 101 R HN 0.267 nan 8.270 nan 0.000 0.437 102 K N 0.296 120.709 120.400 0.022 0.000 2.283 102 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 102 K C 1.966 178.569 176.600 0.005 0.000 1.048 102 K CA 0.868 57.162 56.287 0.012 0.000 0.948 102 K CB 0.003 32.509 32.500 0.009 0.000 0.742 102 K HN 0.267 nan 8.250 nan 0.000 0.458 103 L N 0.774 121.999 121.223 0.004 0.000 2.201 103 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 103 L C 0.568 177.437 176.870 -0.002 0.000 1.105 103 L CA 0.552 55.391 54.840 -0.002 0.000 0.775 103 L CB -0.356 41.698 42.059 -0.007 0.000 0.913 103 L HN 0.324 nan 8.230 nan 0.000 0.440 104 D N 1.150 121.551 120.400 0.002 0.000 2.751 104 D HA -0.236 4.404 4.640 -0.000 0.000 0.233 104 D C 0.052 176.349 176.300 -0.006 0.000 1.149 104 D CA 0.481 54.481 54.000 0.000 0.000 0.682 104 D CB -0.858 39.942 40.800 -0.001 0.000 1.068 104 D HN 0.435 nan 8.370 nan 0.000 0.429 105 N N 0.801 119.496 118.700 -0.008 0.000 2.438 105 N HA 0.046 4.786 4.740 -0.000 0.000 0.282 105 N C 0.788 176.286 175.510 -0.020 0.000 1.037 105 N CA -0.341 52.700 53.050 -0.014 0.000 0.942 105 N CB 1.179 39.657 38.487 -0.016 0.000 1.136 105 N HN -0.153 nan 8.380 nan 0.000 0.481 106 D N 3.380 123.765 120.400 -0.025 0.000 2.106 106 D HA -0.163 4.477 4.640 -0.000 0.000 0.191 106 D C 1.698 177.969 176.300 -0.048 0.000 0.997 106 D CA 1.822 55.803 54.000 -0.033 0.000 0.834 106 D CB -0.416 40.364 40.800 -0.034 0.000 0.956 106 D HN 0.726 nan 8.370 nan 0.000 0.448 107 A N 0.724 123.513 122.820 -0.050 0.000 1.865 107 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 107 A C 2.467 180.002 177.584 -0.082 0.000 1.191 107 A CA 1.278 53.272 52.037 -0.071 0.000 0.623 107 A CB -0.933 18.038 19.000 -0.049 0.000 0.826 107 A HN 0.235 nan 8.150 nan 0.000 0.444 108 L N -0.410 120.784 121.223 -0.048 0.000 2.046 108 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 108 L C 2.365 179.220 176.870 -0.025 0.000 1.077 108 L CA 1.355 56.175 54.840 -0.034 0.000 0.747 108 L CB -0.768 41.282 42.059 -0.016 0.000 0.896 108 L HN 0.406 nan 8.230 nan 0.000 0.432 109 N N 0.090 118.776 118.700 -0.022 0.000 2.166 109 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 109 N C 1.649 177.139 175.510 -0.033 0.000 1.019 109 N CA 1.163 54.206 53.050 -0.012 0.000 0.856 109 N CB -0.548 37.932 38.487 -0.011 0.000 0.993 109 N HN 0.410 nan 8.380 nan 0.000 0.426 110 N N 1.834 120.491 118.700 -0.072 0.000 2.058 110 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 110 N C 1.933 177.359 175.510 -0.140 0.000 1.037 110 N CA 1.335 54.320 53.050 -0.108 0.000 0.848 110 N CB 0.064 38.458 38.487 -0.156 0.000 1.021 110 N HN 0.352 nan 8.380 nan 0.000 0.422 111 I N -1.349 119.099 120.570 -0.203 0.000 2.394 111 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 111 I C 1.949 178.066 176.117 -0.000 0.000 1.136 111 I CA 0.810 62.000 61.300 -0.183 0.000 1.425 111 I CB -0.292 37.583 38.000 -0.208 0.000 1.079 111 I HN -0.042 nan 8.210 nan 0.000 0.425 112 I N 2.382 122.963 120.570 0.019 0.000 2.202 112 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 112 I C 2.251 178.397 176.117 0.048 0.000 1.091 112 I CA 1.813 63.159 61.300 0.077 0.000 1.368 112 I CB -1.811 36.256 38.000 0.113 0.000 1.058 112 I HN 0.418 nan 8.210 nan 0.000 0.410 113 N N 0.857 119.570 118.700 0.022 0.000 2.120 113 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 113 N C 1.651 177.180 175.510 0.031 0.000 1.024 113 N CA 0.983 54.041 53.050 0.013 0.000 0.852 113 N CB -0.065 38.422 38.487 -0.001 0.000 1.003 113 N HN 0.364 nan 8.380 nan 0.000 0.424 114 N N 0.991 119.724 118.700 0.054 0.000 2.142 114 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 114 N C 1.692 177.270 175.510 0.112 0.000 1.023 114 N CA 0.916 54.031 53.050 0.109 0.000 0.852 114 N CB -0.244 38.374 38.487 0.219 0.000 0.998 114 N HN 0.215 nan 8.380 nan 0.000 0.424 115 A N 1.728 124.615 122.820 0.112 0.000 1.940 115 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 115 A C 2.157 179.775 177.584 0.057 0.000 1.176 115 A CA 1.115 53.211 52.037 0.098 0.000 0.631 115 A CB -0.416 18.648 19.000 0.105 0.000 0.814 115 A HN 0.293 nan 8.150 nan 0.000 0.446 116 R N -0.293 120.228 120.500 0.035 0.000 2.193 116 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 116 R C 0.372 176.677 176.300 0.010 0.000 1.110 116 R CA 1.181 57.285 56.100 0.006 0.000 0.988 116 R CB -0.222 30.069 30.300 -0.015 0.000 0.871 116 R HN 0.414 nan 8.270 nan 0.000 0.458 117 D N -0.659 119.756 120.400 0.025 0.000 2.328 117 D HA 0.092 4.732 4.640 -0.000 0.000 0.221 117 D C 1.032 177.349 176.300 0.029 0.000 1.072 117 D CA 0.619 54.631 54.000 0.020 0.000 0.850 117 D CB 0.858 41.672 40.800 0.024 0.000 0.922 117 D HN 0.413 nan 8.370 nan 0.000 0.516 118 G N 0.896 109.719 108.800 0.037 0.000 2.176 118 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 118 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 118 G C 0.568 175.502 174.900 0.057 0.000 0.979 118 G CA 0.156 45.281 45.100 0.041 0.000 0.641 118 G HN 0.459 nan 8.290 nan 0.000 0.530 119 C N 2.656 122.001 119.300 0.076 0.000 2.158 119 C HA 0.689 5.149 4.460 -0.000 0.000 0.350 119 C C 0.935 175.988 174.990 0.105 0.000 1.064 119 C CA -0.253 58.821 59.018 0.092 0.000 1.507 119 C CB -1.378 26.443 27.740 0.135 0.000 1.934 119 C HN 1.039 nan 8.230 nan 0.000 0.479 120 V N 4.736 124.686 119.914 0.058 0.000 2.769 120 V HA 0.792 4.912 4.120 -0.000 0.000 0.312 120 V C -2.424 173.670 176.094 0.001 0.000 1.058 120 V CA -2.203 60.137 62.300 0.066 0.000 0.952 120 V CB 1.677 33.535 31.823 0.058 0.000 1.019 120 V HN 0.643 nan 8.190 nan 0.000 0.445 121 P HA 0.367 nan 4.420 nan 0.000 0.278 121 P C 0.160 177.446 177.300 -0.023 0.000 1.238 121 P CA -0.292 62.787 63.100 -0.035 0.000 0.794 121 P CB 1.865 33.605 31.700 0.066 0.000 0.955 122 L N 0.939 122.129 121.223 -0.056 0.000 2.513 122 L HA 0.139 4.479 4.340 -0.000 0.000 0.222 122 L C 1.127 177.987 176.870 -0.018 0.000 1.096 122 L CA 0.399 55.219 54.840 -0.034 0.000 0.857 122 L CB -0.323 41.707 42.059 -0.049 0.000 1.026 122 L HN 0.527 nan 8.230 nan 0.000 0.469 123 N N -0.600 118.089 118.700 -0.018 0.000 2.571 123 N HA 0.286 5.026 4.740 -0.000 0.000 0.273 123 N C -0.669 174.856 175.510 0.026 0.000 1.340 123 N CA -0.766 52.286 53.050 0.003 0.000 0.789 123 N CB 1.453 39.939 38.487 -0.001 0.000 1.514 123 N HN -0.165 nan 8.380 nan 0.000 0.499 124 I N 0.930 121.524 120.570 0.040 0.000 2.752 124 I HA -0.070 4.100 4.170 -0.000 0.000 0.289 124 I C 0.616 176.787 176.117 0.090 0.000 1.197 124 I CA -0.043 61.294 61.300 0.061 0.000 1.432 124 I CB 0.187 38.221 38.000 0.057 0.000 1.359 124 I HN 0.343 nan 8.210 nan 0.000 0.571 125 I N 8.936 129.580 120.570 0.123 0.000 2.587 125 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 125 I C -1.793 174.462 176.117 0.231 0.000 1.134 125 I CA -1.442 59.976 61.300 0.197 0.000 1.410 125 I CB -0.548 37.602 38.000 0.251 0.000 1.392 125 I HN 0.284 nan 8.210 nan 0.000 0.545 126 P HA 0.297 nan 4.420 nan 0.000 0.274 126 P C 0.564 178.004 177.300 0.233 0.000 1.237 126 P CA -0.377 62.876 63.100 0.254 0.000 0.793 126 P CB 1.120 32.990 31.700 0.283 0.000 0.977 127 L N -1.014 120.280 121.223 0.119 0.000 2.685 127 L HA 0.141 4.481 4.340 -0.000 0.000 0.235 127 L C 1.053 177.925 176.870 0.003 0.000 1.070 127 L CA 0.227 55.099 54.840 0.053 0.000 0.888 127 L CB -0.294 41.790 42.059 0.041 0.000 1.203 127 L HN 0.417 nan 8.230 nan 0.000 0.499 128 T N -0.968 113.597 114.554 0.019 0.000 2.904 128 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 128 T C 0.545 175.234 174.700 -0.018 0.000 1.018 128 T CA -0.414 61.685 62.100 -0.002 0.000 1.075 128 T CB 1.101 69.978 68.868 0.014 0.000 0.986 128 T HN 0.207 nan 8.240 nan 0.000 0.523 129 T N -0.820 113.713 114.554 -0.036 0.000 2.937 129 T HA 0.378 4.728 4.350 -0.000 0.000 0.316 129 T C 1.360 176.054 174.700 -0.008 0.000 1.079 129 T CA -0.210 61.862 62.100 -0.048 0.000 1.131 129 T CB -0.149 68.693 68.868 -0.043 0.000 1.000 129 T HN 2.160 nan 8.240 nan 0.000 0.549 130 A N 0.542 123.363 122.820 0.000 0.000 2.979 130 A HA 0.053 4.373 4.320 -0.000 0.000 0.260 130 A C 0.866 178.497 177.584 0.077 0.000 1.282 130 A CA 0.641 52.703 52.037 0.040 0.000 0.971 130 A CB -2.355 16.662 19.000 0.028 0.000 1.124 130 A HN 2.195 nan 8.150 nan 0.000 0.826 131 A N -0.016 122.864 122.820 0.099 0.000 2.401 131 A HA 0.525 4.845 4.320 -0.000 0.000 0.259 131 A C 0.446 178.168 177.584 0.229 0.000 1.103 131 A CA 0.515 52.639 52.037 0.145 0.000 0.789 131 A CB 0.236 19.327 19.000 0.151 0.000 1.035 131 A HN 0.777 nan 8.150 nan 0.000 0.491 132 K N 1.666 122.165 120.400 0.165 0.000 2.322 132 K HA 0.408 4.728 4.320 -0.000 0.000 0.283 132 K C -1.270 175.406 176.600 0.126 0.000 1.042 132 K CA -0.268 56.103 56.287 0.140 0.000 0.958 132 K CB 0.360 32.903 32.500 0.073 0.000 0.984 132 K HN 0.553 nan 8.250 nan 0.000 0.473 133 L N 4.873 126.132 121.223 0.059 0.000 2.401 133 L HA 0.510 4.850 4.340 -0.000 0.000 0.266 133 L C -1.483 175.273 176.870 -0.190 0.000 0.991 133 L CA -0.431 54.334 54.840 -0.126 0.000 0.818 133 L CB 1.923 43.679 42.059 -0.505 0.000 1.321 133 L HN 0.758 nan 8.230 nan 0.000 0.413 134 M N 5.597 125.077 119.600 -0.199 0.000 2.393 134 M HA 0.778 5.258 4.480 -0.000 0.000 0.299 134 M C -1.126 175.023 176.300 -0.252 0.000 1.103 134 M CA -0.912 54.264 55.300 -0.206 0.000 0.910 134 M CB 2.307 34.834 32.600 -0.121 0.000 1.659 134 M HN 0.495 nan 8.290 nan 0.000 0.445 135 V N 0.150 119.886 119.914 -0.297 0.000 3.188 135 V HA 0.757 4.877 4.120 -0.000 0.000 0.305 135 V C -1.189 174.791 176.094 -0.191 0.000 1.232 135 V CA -0.862 61.271 62.300 -0.278 0.000 1.043 135 V CB 2.008 33.568 31.823 -0.438 0.000 1.068 135 V HN 0.594 nan 8.190 nan 0.000 0.439 136 V N 2.056 121.906 119.914 -0.107 0.000 2.439 136 V HA 0.552 4.672 4.120 -0.000 0.000 0.282 136 V C -0.162 175.938 176.094 0.009 0.000 1.039 136 V CA -0.330 61.949 62.300 -0.035 0.000 0.913 136 V CB 1.566 33.390 31.823 0.002 0.000 0.983 136 V HN 0.766 nan 8.190 nan 0.000 0.460 137 V N 7.945 127.906 119.914 0.078 0.000 2.304 137 V HA 0.282 4.402 4.120 -0.000 0.000 0.278 137 V C -1.212 175.049 176.094 0.277 0.000 1.018 137 V CA -1.115 61.295 62.300 0.183 0.000 0.814 137 V CB 1.600 33.595 31.823 0.287 0.000 1.021 137 V HN 0.766 nan 8.190 nan 0.000 0.440 138 P HA -0.065 nan 4.420 nan 0.000 0.222 138 P C -0.097 177.252 177.300 0.081 0.000 1.147 138 P CA 1.232 64.421 63.100 0.149 0.000 0.790 138 P CB 0.410 32.149 31.700 0.065 0.000 0.780 139 D N -4.136 116.199 120.400 -0.107 0.000 2.692 139 D HA -0.001 4.639 4.640 -0.000 0.000 0.290 139 D C 0.284 176.047 176.300 -0.895 0.000 1.281 139 D CA -0.927 52.641 54.000 -0.720 0.000 0.804 139 D CB -0.414 40.135 40.800 -0.419 0.000 1.331 139 D HN -0.292 nan 8.370 nan 0.000 0.432 140 Y N 0.560 120.094 120.300 -1.276 0.000 2.352 140 Y HA 0.121 4.671 4.550 -0.000 0.000 0.292 140 Y C 2.150 177.964 175.900 -0.144 0.000 1.136 140 Y CA 2.218 59.983 58.100 -0.558 0.000 1.227 140 Y CB -0.495 37.749 38.460 -0.360 0.000 0.991 140 Y HN 0.588 nan 8.280 nan 0.000 0.545 141 G N -1.103 107.553 108.800 -0.241 0.000 2.446 141 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 141 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 141 G C 1.682 176.494 174.900 -0.146 0.000 1.168 141 G CA 1.585 46.574 45.100 -0.186 0.000 0.771 141 G HN 0.408 nan 8.290 nan 0.000 0.551 142 T N -0.496 114.007 114.554 -0.085 0.000 2.857 142 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 142 T C 1.932 176.663 174.700 0.051 0.000 1.048 142 T CA 1.085 63.186 62.100 0.002 0.000 1.139 142 T CB -0.263 68.635 68.868 0.050 0.000 0.874 142 T HN 0.343 nan 8.240 nan 0.000 0.455 143 Y N 3.265 123.535 120.300 -0.051 0.000 2.089 143 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 143 Y C 2.306 178.168 175.900 -0.065 0.000 1.139 143 Y CA 1.954 60.075 58.100 0.035 0.000 1.123 143 Y CB -0.180 38.398 38.460 0.197 0.000 0.980 143 Y HN 0.148 nan 8.280 nan 0.000 0.493 144 K N -0.148 120.156 120.400 -0.161 0.000 2.209 144 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 144 K C 1.515 178.032 176.600 -0.138 0.000 1.048 144 K CA 1.972 58.132 56.287 -0.211 0.000 0.940 144 K CB -0.787 31.461 32.500 -0.420 0.000 0.729 144 K HN 0.307 nan 8.250 nan 0.000 0.451 145 N N 0.063 118.694 118.700 -0.115 0.000 2.494 145 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 145 N C 0.591 176.071 175.510 -0.050 0.000 1.076 145 N CA 1.299 54.308 53.050 -0.067 0.000 0.908 145 N CB 0.247 38.705 38.487 -0.049 0.000 0.967 145 N HN 0.534 nan 8.380 nan 0.000 0.449 146 T N -4.973 109.549 114.554 -0.053 0.000 3.041 146 T HA 0.324 4.674 4.350 -0.000 0.000 0.276 146 T C 0.043 174.733 174.700 -0.015 0.000 0.948 146 T CA -0.410 61.668 62.100 -0.036 0.000 0.885 146 T CB -0.610 68.293 68.868 0.059 0.000 1.175 146 T HN -0.017 nan 8.240 nan 0.000 0.529 147 C N 2.736 121.955 119.300 -0.135 0.000 2.319 147 C HA 0.770 5.230 4.460 -0.000 0.000 0.323 147 C C -0.752 174.169 174.990 -0.115 0.000 1.277 147 C CA -0.958 57.952 59.018 -0.181 0.000 1.517 147 C CB 0.709 28.018 27.740 -0.717 0.000 2.206 147 C HN 0.471 nan 8.230 nan 0.000 0.486 148 D N 1.435 121.828 120.400 -0.012 0.000 2.440 148 D HA 0.485 5.125 4.640 -0.000 0.000 0.252 148 D C 0.711 177.045 176.300 0.056 0.000 1.180 148 D CA 1.279 55.294 54.000 0.025 0.000 0.894 148 D CB 1.231 42.044 40.800 0.023 0.000 1.111 148 D HN 0.953 nan 8.370 nan 0.000 0.544 149 G N 5.013 113.861 108.800 0.081 0.000 2.557 149 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.292 149 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.292 149 G C 0.813 175.774 174.900 0.102 0.000 1.162 149 G CA 0.292 45.447 45.100 0.093 0.000 0.964 149 G HN 0.546 nan 8.290 nan 0.000 0.541 150 N N 1.381 120.134 118.700 0.090 0.000 2.236 150 N HA 0.144 4.884 4.740 -0.000 0.000 0.196 150 N C -0.008 175.572 175.510 0.116 0.000 1.114 150 N CA 1.006 54.114 53.050 0.096 0.000 0.859 150 N CB 0.226 38.760 38.487 0.078 0.000 0.982 150 N HN 0.498 nan 8.380 nan 0.000 0.493 151 T N 0.702 115.325 114.554 0.117 0.000 2.829 151 T HA 0.309 4.659 4.350 -0.000 0.000 0.282 151 T C -1.056 173.773 174.700 0.216 0.000 0.990 151 T CA -0.344 61.849 62.100 0.154 0.000 1.028 151 T CB 1.156 70.084 68.868 0.101 0.000 0.951 151 T HN 0.025 nan 8.240 nan 0.000 0.460 152 F N 2.629 122.649 119.950 0.115 0.000 2.458 152 F HA 0.510 5.037 4.527 -0.000 0.000 0.336 152 F C -0.107 175.844 175.800 0.252 0.000 1.114 152 F CA -0.834 57.227 58.000 0.101 0.000 0.987 152 F CB 1.417 40.451 39.000 0.057 0.000 1.130 152 F HN 0.366 nan 8.300 nan 0.000 0.458 153 T N 6.995 121.335 114.554 -0.356 0.000 2.770 153 T HA 0.351 4.701 4.350 -0.000 0.000 0.297 153 T C -1.800 172.642 174.700 -0.430 0.000 0.997 153 T CA -0.134 61.822 62.100 -0.240 0.000 0.949 153 T CB -0.074 68.723 68.868 -0.119 0.000 0.941 153 T HN 0.502 nan 8.240 nan 0.000 0.457 154 Y N 1.730 121.850 120.300 -0.299 0.000 2.513 154 Y HA 0.480 5.030 4.550 -0.000 0.000 0.340 154 Y C -0.021 175.967 175.900 0.147 0.000 1.055 154 Y CA -0.859 57.096 58.100 -0.241 0.000 1.020 154 Y CB 1.457 39.575 38.460 -0.571 0.000 1.301 154 Y HN 0.810 nan 8.280 nan 0.000 0.453 155 A N 3.359 125.920 122.820 -0.431 0.000 2.560 155 A HA -0.148 4.172 4.320 -0.000 0.000 0.299 155 A C 0.813 178.369 177.584 -0.046 0.000 1.484 155 A CA 1.401 53.278 52.037 -0.266 0.000 0.749 155 A CB -2.321 16.551 19.000 -0.214 0.000 1.072 155 A HN 1.752 nan 8.150 nan 0.000 0.426 156 S N -3.548 112.119 115.700 -0.056 0.000 3.614 156 S HA 0.051 4.521 4.470 -0.000 0.000 0.360 156 S C 0.456 175.037 174.600 -0.030 0.000 1.023 156 S CA 1.394 59.571 58.200 -0.039 0.000 1.114 156 S CB -1.951 61.222 63.200 -0.045 0.000 0.907 156 S HN 2.553 nan 8.310 nan 0.000 0.470 157 A N 0.050 122.876 122.820 0.010 0.000 2.594 157 A HA 0.830 5.150 4.320 -0.000 0.000 0.291 157 A C -0.862 176.650 177.584 -0.119 0.000 1.105 157 A CA -0.825 51.139 52.037 -0.120 0.000 0.694 157 A CB 1.211 20.052 19.000 -0.264 0.000 1.291 157 A HN 0.310 nan 8.150 nan 0.000 0.410 158 L N 0.250 121.296 121.223 -0.294 0.000 2.334 158 L HA 0.638 4.978 4.340 -0.000 0.000 0.276 158 L C -1.404 175.299 176.870 -0.278 0.000 1.014 158 L CA -0.359 54.405 54.840 -0.126 0.000 0.815 158 L CB 1.573 43.589 42.059 -0.073 0.000 1.268 158 L HN 0.813 nan 8.230 nan 0.000 0.428 159 W N 1.055 122.416 121.300 0.102 0.000 2.883 159 W HA 0.417 5.077 4.660 -0.000 0.000 0.335 159 W C -0.371 176.231 176.519 0.139 0.000 1.083 159 W CA -0.634 56.802 57.345 0.151 0.000 1.233 159 W CB 1.220 30.844 29.460 0.273 0.000 1.412 159 W HN 0.229 nan 8.180 nan 0.000 0.490 160 E N 3.343 123.717 120.200 0.291 0.000 2.105 160 E HA 0.238 4.588 4.350 -0.000 0.000 0.285 160 E C 0.144 176.852 176.600 0.180 0.000 1.055 160 E CA -0.483 56.030 56.400 0.187 0.000 0.843 160 E CB 0.797 30.567 29.700 0.117 0.000 1.067 160 E HN 0.437 nan 8.360 nan 0.000 0.398 161 I N 2.432 123.093 120.570 0.151 0.000 2.775 161 I HA -0.180 3.990 4.170 -0.000 0.000 0.290 161 I C 1.776 177.929 176.117 0.061 0.000 1.203 161 I CA 0.765 62.115 61.300 0.083 0.000 1.433 161 I CB 0.449 38.486 38.000 0.062 0.000 1.354 161 I HN 0.546 nan 8.210 nan 0.000 0.579 162 Q N 5.092 124.911 119.800 0.033 0.000 2.477 162 Q HA 0.203 4.542 4.340 -0.000 0.000 0.252 162 Q C 0.184 176.186 176.000 0.003 0.000 0.869 162 Q CA 0.172 55.990 55.803 0.025 0.000 0.969 162 Q CB 1.075 29.831 28.738 0.030 0.000 1.144 162 Q HN 0.754 nan 8.270 nan 0.000 0.577 163 Q N 0.142 119.931 119.800 -0.018 0.000 2.426 163 Q HA 0.502 4.842 4.340 -0.000 0.000 0.278 163 Q C -2.058 173.909 176.000 -0.055 0.000 1.007 163 Q CA -0.613 55.171 55.803 -0.032 0.000 0.850 163 Q CB 2.721 31.440 28.738 -0.032 0.000 1.427 163 Q HN 0.098 nan 8.270 nan 0.000 0.391 164 V N 2.659 122.537 119.914 -0.060 0.000 2.638 164 V HA 0.626 4.746 4.120 -0.000 0.000 0.306 164 V C -0.503 175.531 176.094 -0.100 0.000 1.052 164 V CA -0.703 61.547 62.300 -0.083 0.000 0.885 164 V CB 1.730 33.507 31.823 -0.078 0.000 0.999 164 V HN 0.595 nan 8.190 nan 0.000 0.424 165 V N -0.184 119.664 119.914 -0.110 0.000 2.680 165 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 165 V C -0.283 175.728 176.094 -0.138 0.000 1.052 165 V CA -0.702 61.532 62.300 -0.110 0.000 0.908 165 V CB 1.916 33.690 31.823 -0.081 0.000 1.001 165 V HN 0.694 nan 8.190 nan 0.000 0.431 166 D N 2.068 122.381 120.400 -0.145 0.000 2.369 166 D HA 0.408 5.048 4.640 -0.000 0.000 0.241 166 D C 1.230 177.463 176.300 -0.112 0.000 1.271 166 D CA 0.650 54.551 54.000 -0.166 0.000 0.942 166 D CB 1.776 42.489 40.800 -0.146 0.000 1.129 166 D HN 0.873 nan 8.370 nan 0.000 0.476 167 A N 0.558 123.319 122.820 -0.099 0.000 2.119 167 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 167 A C 1.116 178.674 177.584 -0.044 0.000 1.153 167 A CA 0.941 52.949 52.037 -0.049 0.000 0.692 167 A CB 0.058 19.047 19.000 -0.019 0.000 0.799 167 A HN 0.381 nan 8.150 nan 0.000 0.458 168 D N -0.088 120.277 120.400 -0.059 0.000 2.325 168 D HA 0.151 4.791 4.640 -0.000 0.000 0.225 168 D C 0.133 176.403 176.300 -0.049 0.000 1.096 168 D CA 0.644 54.615 54.000 -0.048 0.000 0.844 168 D CB 0.049 40.818 40.800 -0.052 0.000 0.925 168 D HN 0.199 nan 8.370 nan 0.000 0.513 169 S N 0.260 115.927 115.700 -0.056 0.000 3.749 169 S HA -0.198 4.272 4.470 -0.000 0.000 0.348 169 S C 0.104 174.670 174.600 -0.056 0.000 1.045 169 S CA 0.695 58.864 58.200 -0.053 0.000 1.051 169 S CB -1.237 61.940 63.200 -0.039 0.000 0.898 169 S HN 0.400 nan 8.310 nan 0.000 0.472 170 K N -0.033 120.324 120.400 -0.071 0.000 2.316 170 K HA 0.584 4.904 4.320 -0.000 0.000 0.251 170 K C -0.014 176.536 176.600 -0.083 0.000 0.934 170 K CA -1.031 55.214 56.287 -0.069 0.000 0.802 170 K CB 1.207 33.666 32.500 -0.068 0.000 1.171 170 K HN 0.050 nan 8.250 nan 0.000 0.426 171 I N 1.942 122.470 120.570 -0.070 0.000 2.775 171 I HA -0.065 4.105 4.170 -0.000 0.000 0.290 171 I C -0.118 175.945 176.117 -0.090 0.000 1.203 171 I CA 0.370 61.627 61.300 -0.073 0.000 1.433 171 I CB 0.182 38.150 38.000 -0.053 0.000 1.354 171 I HN 0.182 nan 8.210 nan 0.000 0.579 172 V N 5.736 125.588 119.914 -0.104 0.000 2.540 172 V HA 0.360 4.480 4.120 -0.000 0.000 0.302 172 V C -0.128 175.912 176.094 -0.091 0.000 1.035 172 V CA -0.889 61.336 62.300 -0.126 0.000 0.873 172 V CB 1.708 33.412 31.823 -0.198 0.000 0.992 172 V HN 0.594 nan 8.190 nan 0.000 0.428 173 Q N 1.904 121.658 119.800 -0.076 0.000 2.259 173 Q HA 0.401 4.741 4.340 -0.000 0.000 0.249 173 Q C 0.667 176.646 176.000 -0.036 0.000 0.914 173 Q CA -0.352 55.426 55.803 -0.043 0.000 0.904 173 Q CB 1.388 30.106 28.738 -0.033 0.000 1.213 173 Q HN 0.574 nan 8.270 nan 0.000 0.428 174 L N 1.577 122.803 121.223 0.006 0.000 2.081 174 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 174 L C 1.941 178.839 176.870 0.048 0.000 1.080 174 L CA 2.232 57.103 54.840 0.053 0.000 0.754 174 L CB -1.225 40.893 42.059 0.098 0.000 0.893 174 L HN 0.869 nan 8.230 nan 0.000 0.433 175 S N -0.286 115.431 115.700 0.028 0.000 2.399 175 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 175 S C 1.556 176.157 174.600 0.003 0.000 1.022 175 S CA 1.125 59.341 58.200 0.027 0.000 0.983 175 S CB -0.670 62.540 63.200 0.017 0.000 0.803 175 S HN 0.741 nan 8.310 nan 0.000 0.480 176 E N 0.927 121.108 120.200 -0.033 0.000 2.502 176 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 176 E C 0.180 176.723 176.600 -0.094 0.000 1.062 176 E CA 0.034 56.396 56.400 -0.063 0.000 0.867 176 E CB -0.391 29.260 29.700 -0.083 0.000 0.888 176 E HN 0.627 nan 8.360 nan 0.000 0.510 177 I N 3.361 123.878 120.570 -0.088 0.000 2.257 177 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 177 I C -0.604 175.530 176.117 0.029 0.000 1.137 177 I CA -0.634 60.587 61.300 -0.131 0.000 1.255 177 I CB -0.484 37.298 38.000 -0.364 0.000 1.485 177 I HN 0.146 nan 8.210 nan 0.000 0.534 178 N N 3.624 122.286 118.700 -0.063 0.000 2.571 178 N HA 0.342 5.082 4.740 -0.000 0.000 0.273 178 N C 0.487 175.795 175.510 -0.338 0.000 1.340 178 N CA -1.101 51.936 53.050 -0.022 0.000 0.789 178 N CB 0.924 39.427 38.487 0.027 0.000 1.514 178 N HN 0.287 nan 8.380 nan 0.000 0.499 179 M N -0.311 119.177 119.600 -0.186 0.000 2.260 179 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 179 M C -0.150 176.043 176.300 -0.179 0.000 1.066 179 M CA 1.930 57.091 55.300 -0.232 0.000 1.082 179 M CB -0.192 32.463 32.600 0.093 0.000 1.388 179 M HN 0.554 nan 8.290 nan 0.000 0.419 180 D N -0.276 120.059 120.400 -0.108 0.000 2.162 180 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 180 D C 1.362 177.610 176.300 -0.086 0.000 0.964 180 D CA 1.129 55.086 54.000 -0.071 0.000 0.847 180 D CB -0.322 40.457 40.800 -0.035 0.000 0.988 180 D HN 0.464 nan 8.370 nan 0.000 0.480 181 N N 0.096 118.732 118.700 -0.106 0.000 2.353 181 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 181 N C 1.564 177.018 175.510 -0.093 0.000 1.098 181 N CA 0.607 53.605 53.050 -0.088 0.000 0.872 181 N CB 0.244 38.686 38.487 -0.075 0.000 0.970 181 N HN -0.070 nan 8.380 nan 0.000 0.467 182 S N 0.249 115.850 115.700 -0.165 0.000 2.374 182 S HA -0.034 4.436 4.470 -0.000 0.000 0.227 182 S C -0.752 173.960 174.600 0.187 0.000 1.037 182 S CA 0.826 59.012 58.200 -0.022 0.000 1.024 182 S CB -1.530 61.474 63.200 -0.327 0.000 0.861 182 S HN 0.228 nan 8.310 nan 0.000 0.456 183 P HA 0.023 nan 4.420 nan 0.000 0.223 183 P C 0.716 178.068 177.300 0.087 0.000 1.144 183 P CA 0.903 64.056 63.100 0.087 0.000 0.783 183 P CB -0.212 31.498 31.700 0.016 0.000 0.771 184 N N -1.153 117.570 118.700 0.039 0.000 2.373 184 N HA 0.058 4.798 4.740 -0.000 0.000 0.181 184 N C 0.598 176.085 175.510 -0.038 0.000 1.082 184 N CA 0.310 53.359 53.050 -0.002 0.000 0.885 184 N CB -0.016 38.453 38.487 -0.030 0.000 0.977 184 N HN 0.239 nan 8.380 nan 0.000 0.462 185 L N 0.713 121.898 121.223 -0.064 0.000 2.436 185 L HA 0.329 4.669 4.340 -0.000 0.000 0.265 185 L C 0.660 177.359 176.870 -0.284 0.000 1.168 185 L CA -0.719 53.949 54.840 -0.286 0.000 0.815 185 L CB 0.602 42.294 42.059 -0.611 0.000 1.109 185 L HN -0.064 nan 8.230 nan 0.000 0.462 186 A N 2.583 125.213 122.820 -0.317 0.000 2.798 186 A HA 0.301 4.621 4.320 -0.000 0.000 0.316 186 A C -0.872 176.583 177.584 -0.215 0.000 1.506 186 A CA -0.504 51.428 52.037 -0.174 0.000 1.162 186 A CB -0.637 18.288 19.000 -0.124 0.000 1.138 186 A HN 0.603 nan 8.150 nan 0.000 0.532 187 W N 2.793 124.078 121.300 -0.025 0.000 2.184 187 W HA 0.440 5.100 4.660 -0.000 0.000 0.338 187 W C -1.444 175.069 176.519 -0.011 0.000 1.257 187 W CA -1.425 55.911 57.345 -0.015 0.000 1.243 187 W CB 0.300 29.760 29.460 0.000 0.000 1.122 187 W HN 0.460 nan 8.180 nan 0.000 0.585 188 P HA 0.314 nan 4.420 nan 0.000 0.276 188 P C -1.251 176.112 177.300 0.105 0.000 1.252 188 P CA -0.291 62.982 63.100 0.288 0.000 0.802 188 P CB 1.170 32.980 31.700 0.183 0.000 1.035 189 L N 0.812 122.103 121.223 0.113 0.000 2.334 189 L HA 0.453 4.793 4.340 -0.000 0.000 0.272 189 L C 0.373 177.227 176.870 -0.027 0.000 1.020 189 L CA -0.523 54.284 54.840 -0.056 0.000 0.812 189 L CB 0.925 42.892 42.059 -0.154 0.000 1.264 189 L HN 0.293 nan 8.230 nan 0.000 0.439 190 I N 2.403 122.928 120.570 -0.076 0.000 2.355 190 I HA 0.383 4.553 4.170 -0.000 0.000 0.288 190 I C -0.777 175.265 176.117 -0.124 0.000 0.999 190 I CA -0.639 60.607 61.300 -0.090 0.000 1.163 190 I CB 1.595 39.548 38.000 -0.079 0.000 1.316 190 I HN 0.141 nan 8.210 nan 0.000 0.454 191 V N 5.280 125.082 119.914 -0.186 0.000 2.427 191 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 191 V C 0.135 176.068 176.094 -0.267 0.000 1.034 191 V CA -0.340 61.814 62.300 -0.243 0.000 0.893 191 V CB 1.821 33.405 31.823 -0.398 0.000 0.982 191 V HN 0.681 nan 8.190 nan 0.000 0.452 192 T N 4.250 118.693 114.554 -0.184 0.000 2.792 192 T HA 0.794 5.144 4.350 -0.000 0.000 0.280 192 T C -0.174 174.471 174.700 -0.091 0.000 0.990 192 T CA -0.281 61.737 62.100 -0.136 0.000 0.960 192 T CB 1.564 70.388 68.868 -0.073 0.000 0.939 192 T HN 0.985 nan 8.240 nan 0.000 0.439 193 A N 3.182 125.971 122.820 -0.053 0.000 2.556 193 A HA 0.875 5.195 4.320 -0.000 0.000 0.294 193 A C -1.423 176.313 177.584 0.253 0.000 1.091 193 A CA -0.829 51.268 52.037 0.100 0.000 0.704 193 A CB 1.262 20.357 19.000 0.159 0.000 1.300 193 A HN 0.776 nan 8.150 nan 0.000 0.406 194 L N 1.215 122.617 121.223 0.298 0.000 2.307 194 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 194 L C 0.687 177.758 176.870 0.334 0.000 1.023 194 L CA -0.739 54.283 54.840 0.303 0.000 0.810 194 L CB 1.570 43.722 42.059 0.155 0.000 1.231 194 L HN 0.900 nan 8.230 nan 0.000 0.423 195 R N 2.584 123.244 120.500 0.267 0.000 2.473 195 R HA 0.265 4.605 4.340 -0.000 0.000 0.315 195 R C -0.206 175.950 176.300 -0.240 0.000 0.972 195 R CA -0.101 55.803 56.100 -0.327 0.000 1.047 195 R CB 0.482 30.456 30.300 -0.543 0.000 0.932 195 R HN 0.742 nan 8.270 nan 0.000 0.411 196 A N 5.434 128.077 122.820 -0.294 0.000 2.327 196 A HA 0.368 4.688 4.320 -0.000 0.000 0.283 196 A C -0.389 177.077 177.584 -0.198 0.000 1.127 196 A CA -0.510 51.427 52.037 -0.167 0.000 0.810 196 A CB 0.417 19.355 19.000 -0.104 0.000 1.066 196 A HN 1.055 nan 8.150 nan 0.000 0.492 197 N N 0.000 118.626 118.700 -0.124 0.000 1.763 197 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 197 N CA 0.000 52.985 53.050 -0.108 0.000 0.885 197 N CB 0.000 38.419 38.487 -0.113 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667