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 3iwr_1_B DATA FIRST_RESID 85 DATA SEQUENCE PSDGVGSIVP RDLFERLLLH RNDGAcPARG FYTYEAFLAA AAAFPAFGGT DATA SEQUENCE GNTETRKREV AAFLGQTSHE TTGGWPTAPD GPFSWGYcFK QEQNPPSDYc DATA SEQUENCE QPSPEWPcAP GRKYYGRGPI QLSFNFNYGP AGRAIGVDLL SNPDLVATDA DATA SEQUENCE TVSFKTALWF WMTPQGNKPS SHDVITGRWA PSPADAAAGR APGYGVITNI DATA SEQUENCE VNGGLEcGHG PDDRVANRIG FYQRYCGAFG IGTGGNLDcY NQRPFN 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 85 P HA 0.000 nan 4.420 nan 0.000 0.216 85 P C 0.000 177.301 177.300 0.002 0.000 1.155 85 P CA 0.000 63.101 63.100 0.001 0.000 0.800 85 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 86 S N -0.115 115.585 115.700 -0.001 0.000 2.562 86 S HA 0.539 5.009 4.470 -0.001 0.000 0.274 86 S C -2.172 172.424 174.600 -0.006 0.000 1.160 86 S CA -0.449 57.751 58.200 -0.001 0.000 0.933 86 S CB 1.339 64.537 63.200 -0.004 0.000 1.100 86 S HN 0.334 nan 8.310 nan 0.000 0.468 87 D N 2.958 123.354 120.400 -0.006 0.000 2.485 87 D HA 0.583 5.223 4.640 -0.001 0.000 0.256 87 D C 0.586 176.873 176.300 -0.023 0.000 1.141 87 D CA 1.325 55.317 54.000 -0.013 0.000 0.942 87 D CB 0.371 41.163 40.800 -0.012 0.000 1.003 87 D HN 1.207 nan 8.370 nan 0.000 0.507 88 G N 0.701 109.484 108.800 -0.029 0.000 2.819 88 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.682 88 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.682 88 G C 1.048 175.923 174.900 -0.041 0.000 1.481 88 G CA -0.477 44.596 45.100 -0.045 0.000 0.904 88 G HN 0.429 nan 8.290 nan 0.000 0.563 89 V N 1.910 121.786 119.914 -0.062 0.000 2.469 89 V HA -0.133 3.986 4.120 -0.001 0.000 0.251 89 V C 3.167 179.284 176.094 0.039 0.000 1.064 89 V CA 3.389 65.672 62.300 -0.030 0.000 1.066 89 V CB -1.088 30.683 31.823 -0.085 0.000 0.667 89 V HN 1.589 nan 8.190 nan 0.000 0.461 90 G N 0.142 108.933 108.800 -0.015 0.000 2.469 90 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.220 90 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.220 90 G C 1.763 176.725 174.900 0.104 0.000 1.136 90 G CA 1.414 46.546 45.100 0.052 0.000 0.759 90 G HN 0.693 nan 8.290 nan 0.000 0.562 91 S N 0.190 115.926 115.700 0.060 0.000 2.496 91 S HA 0.086 4.555 4.470 -0.001 0.000 0.224 91 S C 2.194 176.846 174.600 0.087 0.000 0.996 91 S CA 0.755 58.992 58.200 0.062 0.000 0.927 91 S CB -0.140 63.079 63.200 0.031 0.000 0.774 91 S HN 0.674 nan 8.310 nan 0.000 0.524 92 I N -0.596 120.039 120.570 0.108 0.000 3.462 92 I HA 0.431 4.600 4.170 -0.001 0.000 0.290 92 I C 0.356 176.657 176.117 0.307 0.000 1.236 92 I CA 0.063 61.454 61.300 0.151 0.000 1.418 92 I CB 0.792 38.829 38.000 0.061 0.000 1.102 92 I HN 0.205 nan 8.210 nan 0.000 0.441 93 V N 4.206 124.307 119.914 0.312 0.000 2.340 93 V HA 0.596 4.716 4.120 -0.001 0.000 0.277 93 V C -2.762 173.502 176.094 0.283 0.000 1.017 93 V CA -1.915 60.599 62.300 0.356 0.000 0.820 93 V CB 0.926 33.060 31.823 0.519 0.000 1.028 93 V HN 0.046 nan 8.190 nan 0.000 0.436 94 P HA 0.284 nan 4.420 nan 0.000 0.272 94 P C 0.738 177.869 177.300 -0.282 0.000 1.230 94 P CA -0.232 62.883 63.100 0.025 0.000 0.788 94 P CB 0.661 32.353 31.700 -0.014 0.000 0.949 95 R N 2.335 122.462 120.500 -0.621 0.000 2.133 95 R HA -0.259 4.081 4.340 -0.001 0.000 0.245 95 R C 1.645 177.659 176.300 -0.478 0.000 1.137 95 R CA 2.595 58.041 56.100 -1.090 0.000 0.947 95 R CB -0.847 29.089 30.300 -0.607 0.000 0.865 95 R HN 0.641 nan 8.270 nan 0.000 0.437 96 D N 0.311 120.553 120.400 -0.264 0.000 2.178 96 D HA -0.220 4.419 4.640 -0.001 0.000 0.201 96 D C 2.035 178.234 176.300 -0.168 0.000 0.980 96 D CA 1.016 54.913 54.000 -0.172 0.000 0.842 96 D CB -0.411 40.316 40.800 -0.121 0.000 0.948 96 D HN 0.411 nan 8.370 nan 0.000 0.472 97 L N -0.695 120.422 121.223 -0.176 0.000 2.072 97 L HA -0.097 4.243 4.340 -0.001 0.000 0.205 97 L C 2.533 179.277 176.870 -0.210 0.000 1.079 97 L CA 0.929 55.647 54.840 -0.204 0.000 0.752 97 L CB -0.445 41.481 42.059 -0.222 0.000 0.906 97 L HN -0.082 nan 8.230 nan 0.000 0.436 98 F N 1.315 121.068 119.950 -0.328 0.000 2.091 98 F HA -0.287 4.239 4.527 -0.001 0.000 0.299 98 F C 2.495 178.119 175.800 -0.293 0.000 1.103 98 F CA 1.839 59.648 58.000 -0.318 0.000 1.228 98 F CB -0.073 38.742 39.000 -0.309 0.000 0.984 98 F HN 0.130 nan 8.300 nan 0.000 0.477 99 E N -0.144 119.971 120.200 -0.142 0.000 2.274 99 E HA -0.140 4.210 4.350 -0.001 0.000 0.194 99 E C 2.322 178.779 176.600 -0.237 0.000 0.996 99 E CA 0.651 56.947 56.400 -0.173 0.000 0.840 99 E CB -0.351 29.291 29.700 -0.096 0.000 0.772 99 E HN 0.485 nan 8.360 nan 0.000 0.491 100 R N 0.084 120.445 120.500 -0.231 0.000 2.112 100 R HA 0.132 4.472 4.340 -0.001 0.000 0.216 100 R C 2.509 178.689 176.300 -0.200 0.000 1.080 100 R CA 0.120 56.099 56.100 -0.201 0.000 0.996 100 R CB 0.042 30.242 30.300 -0.167 0.000 0.902 100 R HN 0.110 nan 8.270 nan 0.000 0.449 101 L N 0.708 121.763 121.223 -0.281 0.000 2.017 101 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 101 L C 1.039 177.785 176.870 -0.207 0.000 1.073 101 L CA 1.183 55.861 54.840 -0.269 0.000 0.745 101 L CB -0.153 41.538 42.059 -0.614 0.000 0.894 101 L HN 0.149 nan 8.230 nan 0.000 0.432 102 L N 0.658 121.629 121.223 -0.421 0.000 2.783 102 L HA 0.069 4.408 4.340 -0.001 0.000 0.235 102 L C 1.101 177.796 176.870 -0.292 0.000 1.260 102 L CA -0.507 54.121 54.840 -0.354 0.000 1.184 102 L CB 0.785 42.458 42.059 -0.643 0.000 1.472 102 L HN 0.152 nan 8.230 nan 0.000 0.426 103 L N 0.465 121.531 121.223 -0.263 0.000 2.046 103 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 103 L C 2.078 178.607 176.870 -0.568 0.000 1.077 103 L CA 2.040 56.637 54.840 -0.405 0.000 0.747 103 L CB -0.459 41.336 42.059 -0.440 0.000 0.896 103 L HN 0.492 nan 8.230 nan 0.000 0.432 104 H N -0.842 117.955 119.070 -0.455 0.000 2.652 104 H HA 0.169 4.724 4.556 -0.001 0.000 0.274 104 H C 1.902 176.945 175.328 -0.475 0.000 1.021 104 H CA 0.457 56.084 56.048 -0.701 0.000 1.187 104 H CB 0.269 28.976 29.762 -1.758 0.000 1.505 104 H HN 0.438 nan 8.280 nan 0.000 0.530 105 R N 0.682 121.091 120.500 -0.151 0.000 2.159 105 R HA -0.077 4.263 4.340 -0.001 0.000 0.237 105 R C 0.344 176.702 176.300 0.096 0.000 1.131 105 R CA 1.315 57.439 56.100 0.041 0.000 0.982 105 R CB -0.048 30.321 30.300 0.115 0.000 0.868 105 R HN 0.001 nan 8.270 nan 0.000 0.453 106 N N 1.078 119.801 118.700 0.039 0.000 2.235 106 N HA 0.051 4.791 4.740 -0.001 0.000 0.209 106 N C -0.873 174.680 175.510 0.072 0.000 1.122 106 N CA 0.020 53.116 53.050 0.077 0.000 0.845 106 N CB 0.204 38.730 38.487 0.065 0.000 1.004 106 N HN 0.236 nan 8.380 nan 0.000 0.499 107 D N -0.509 119.934 120.400 0.071 0.000 2.382 107 D HA 0.084 4.723 4.640 -0.001 0.000 0.240 107 D C 1.649 178.044 176.300 0.159 0.000 1.146 107 D CA 0.113 54.191 54.000 0.129 0.000 0.897 107 D CB 0.704 41.615 40.800 0.186 0.000 1.197 107 D HN 0.119 nan 8.370 nan 0.000 0.432 108 G N 0.948 109.839 108.800 0.151 0.000 2.475 108 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 108 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 108 G C 1.416 176.406 174.900 0.149 0.000 1.125 108 G CA 1.021 46.199 45.100 0.129 0.000 0.755 108 G HN 0.539 nan 8.290 nan 0.000 0.565 109 A N -0.761 122.187 122.820 0.214 0.000 2.070 109 A HA 0.036 4.356 4.320 -0.001 0.000 0.220 109 A C 1.223 178.959 177.584 0.253 0.000 1.159 109 A CA 0.844 53.025 52.037 0.240 0.000 0.656 109 A CB -0.486 18.749 19.000 0.391 0.000 0.800 109 A HN 0.351 nan 8.150 nan 0.000 0.453 110 c N 0.938 119.699 118.600 0.269 0.000 2.265 110 c HA 0.389 4.959 4.570 -0.001 0.000 0.332 110 c C -0.884 173.321 174.090 0.192 0.000 1.248 110 c CA -0.978 55.514 56.329 0.272 0.000 1.727 110 c CB 0.805 43.487 42.510 0.288 0.000 2.348 110 c HN 0.439 nan 8.230 nan 0.000 0.519 111 P HA -0.111 nan 4.420 nan 0.000 0.218 111 P C 1.080 178.429 177.300 0.082 0.000 1.148 111 P CA 1.424 64.585 63.100 0.101 0.000 0.822 111 P CB 0.153 31.897 31.700 0.074 0.000 0.784 112 A N 0.321 123.218 122.820 0.128 0.000 2.259 112 A HA -0.026 4.294 4.320 -0.001 0.000 0.208 112 A C 1.114 178.784 177.584 0.142 0.000 1.201 112 A CA -0.400 51.677 52.037 0.067 0.000 0.824 112 A CB -1.129 17.939 19.000 0.113 0.000 0.838 112 A HN 0.252 nan 8.150 nan 0.000 0.485 113 R N -0.906 119.687 120.500 0.156 0.000 2.583 113 R HA 0.289 4.629 4.340 -0.001 0.000 0.274 113 R C 0.942 177.335 176.300 0.155 0.000 0.998 113 R CA 0.697 56.894 56.100 0.162 0.000 1.081 113 R CB -0.175 30.205 30.300 0.132 0.000 0.940 113 R HN 0.794 nan 8.270 nan 0.000 0.413 114 G N 2.284 111.187 108.800 0.171 0.000 2.268 114 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.240 114 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.240 114 G C 0.285 175.301 174.900 0.192 0.000 1.010 114 G CA 0.322 45.517 45.100 0.159 0.000 0.618 114 G HN 0.678 nan 8.290 nan 0.000 0.516 115 F N 1.069 121.030 119.950 0.018 0.000 2.188 115 F HA 0.445 4.971 4.527 -0.000 0.000 0.289 115 F C 1.223 177.035 175.800 0.019 0.000 1.082 115 F CA 0.386 58.341 58.000 -0.075 0.000 1.282 115 F CB 0.106 38.934 39.000 -0.288 0.000 1.060 115 F HN 0.086 nan 8.300 nan 0.000 0.493 116 Y N 2.647 123.092 120.300 0.241 0.000 2.573 116 Y HA 0.211 4.760 4.550 -0.001 0.000 0.346 116 Y C 0.734 176.845 175.900 0.351 0.000 1.198 116 Y CA -0.744 57.521 58.100 0.276 0.000 1.627 116 Y CB -1.170 37.521 38.460 0.385 0.000 1.457 116 Y HN -0.022 nan 8.280 nan 0.000 0.483 117 T N -2.169 112.600 114.554 0.359 0.000 2.909 117 T HA 0.061 4.411 4.350 -0.001 0.000 0.286 117 T C 0.926 175.697 174.700 0.118 0.000 1.002 117 T CA -0.642 61.607 62.100 0.248 0.000 1.074 117 T CB 0.868 69.798 68.868 0.103 0.000 0.984 117 T HN 0.534 nan 8.240 nan 0.000 0.495 118 Y N 1.920 122.091 120.300 -0.216 0.000 2.193 118 Y HA -0.152 4.397 4.550 -0.001 0.000 0.285 118 Y C 2.101 177.760 175.900 -0.402 0.000 1.166 118 Y CA 2.021 59.661 58.100 -0.767 0.000 1.181 118 Y CB -0.527 37.601 38.460 -0.554 0.000 0.976 118 Y HN 0.820 nan 8.280 nan 0.000 0.520 119 E N 0.080 120.123 120.200 -0.261 0.000 2.077 119 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 119 E C 2.417 178.865 176.600 -0.254 0.000 0.989 119 E CA 1.467 57.703 56.400 -0.274 0.000 0.800 119 E CB -0.642 28.986 29.700 -0.120 0.000 0.746 119 E HN 0.528 nan 8.360 nan 0.000 0.452 120 A N 0.230 122.964 122.820 -0.142 0.000 1.930 120 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 120 A C 2.062 179.515 177.584 -0.218 0.000 1.175 120 A CA 1.137 53.140 52.037 -0.057 0.000 0.627 120 A CB -0.718 18.367 19.000 0.142 0.000 0.815 120 A HN 0.323 nan 8.150 nan 0.000 0.443 121 F N 0.825 120.347 119.950 -0.715 0.000 2.075 121 F HA -0.143 4.384 4.527 -0.001 0.000 0.297 121 F C 1.935 177.340 175.800 -0.659 0.000 1.113 121 F CA 1.681 58.992 58.000 -1.147 0.000 1.218 121 F CB -0.506 37.768 39.000 -1.211 0.000 0.984 121 F HN 0.133 nan 8.300 nan 0.000 0.472 122 L N 0.002 120.744 121.223 -0.802 0.000 2.042 122 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 122 L C 2.786 179.378 176.870 -0.464 0.000 1.076 122 L CA 1.318 55.734 54.840 -0.706 0.000 0.749 122 L CB -1.352 40.312 42.059 -0.659 0.000 0.893 122 L HN 0.302 nan 8.230 nan 0.000 0.432 123 A N -0.071 122.542 122.820 -0.345 0.000 1.902 123 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 123 A C 2.500 179.981 177.584 -0.172 0.000 1.181 123 A CA 1.834 53.745 52.037 -0.210 0.000 0.623 123 A CB -0.570 18.347 19.000 -0.139 0.000 0.818 123 A HN 0.430 nan 8.150 nan 0.000 0.443 124 A N -0.273 122.441 122.820 -0.177 0.000 1.872 124 A HA 0.275 4.595 4.320 -0.001 0.000 0.214 124 A C 2.526 180.071 177.584 -0.065 0.000 1.187 124 A CA 1.789 53.799 52.037 -0.045 0.000 0.614 124 A CB -1.131 17.921 19.000 0.087 0.000 0.826 124 A HN 1.086 nan 8.150 nan 0.000 0.442 125 A N 0.144 122.767 122.820 -0.328 0.000 1.927 125 A HA 0.020 4.339 4.320 -0.001 0.000 0.220 125 A C 2.433 179.972 177.584 -0.075 0.000 1.185 125 A CA 2.383 54.258 52.037 -0.270 0.000 0.639 125 A CB -1.039 17.666 19.000 -0.491 0.000 0.820 125 A HN 1.176 nan 8.150 nan 0.000 0.451 126 A N -0.694 122.038 122.820 -0.148 0.000 2.121 126 A HA 0.270 4.590 4.320 -0.001 0.000 0.218 126 A C 2.264 179.782 177.584 -0.109 0.000 1.154 126 A CA 1.622 53.591 52.037 -0.113 0.000 0.679 126 A CB -0.688 18.229 19.000 -0.139 0.000 0.795 126 A HN 1.090 nan 8.150 nan 0.000 0.458 127 A N -1.598 121.136 122.820 -0.142 0.000 2.119 127 A HA 0.313 4.633 4.320 -0.001 0.000 0.216 127 A C 0.400 177.663 177.584 -0.535 0.000 1.152 127 A CA 0.400 52.237 52.037 -0.333 0.000 0.708 127 A CB -0.325 18.421 19.000 -0.424 0.000 0.805 127 A HN 0.398 nan 8.150 nan 0.000 0.460 128 F N -0.269 119.641 119.950 -0.066 0.000 2.449 128 F HA 0.311 4.838 4.527 -0.001 0.000 0.329 128 F C -1.711 174.083 175.800 -0.009 0.000 1.245 128 F CA -2.028 55.946 58.000 -0.043 0.000 1.193 128 F CB 1.383 40.339 39.000 -0.073 0.000 1.425 128 F HN 0.047 nan 8.300 nan 0.000 0.544 129 P HA -0.167 nan 4.420 nan 0.000 0.222 129 P C 1.490 178.839 177.300 0.083 0.000 1.147 129 P CA 1.104 64.239 63.100 0.058 0.000 0.790 129 P CB 0.299 32.004 31.700 0.009 0.000 0.780 130 A N -0.152 122.725 122.820 0.096 0.000 1.972 130 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 130 A C 1.039 178.707 177.584 0.140 0.000 1.169 130 A CA 0.282 52.375 52.037 0.094 0.000 0.635 130 A CB -1.551 17.467 19.000 0.029 0.000 0.810 130 A HN 0.205 nan 8.150 nan 0.000 0.446 131 F N 1.187 121.127 119.950 -0.018 0.000 2.541 131 F HA 0.397 4.923 4.527 -0.001 0.000 0.378 131 F C 1.392 177.200 175.800 0.014 0.000 1.068 131 F CA 0.553 58.557 58.000 0.007 0.000 1.199 131 F CB 0.027 38.970 39.000 -0.095 0.000 1.091 131 F HN 0.413 nan 8.300 nan 0.000 0.555 132 G N 3.936 112.382 108.800 -0.590 0.000 2.155 132 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.257 132 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.257 132 G C 0.740 175.546 174.900 -0.157 0.000 0.983 132 G CA 0.323 45.153 45.100 -0.450 0.000 0.676 132 G HN 1.568 nan 8.290 nan 0.000 0.528 133 G N -1.114 107.657 108.800 -0.047 0.000 4.110 133 G HA2 0.499 4.459 3.960 -0.001 0.000 0.292 133 G HA3 0.499 4.459 3.960 -0.001 0.000 0.292 133 G C 0.000 174.924 174.900 0.039 0.000 1.020 133 G CA 0.834 45.935 45.100 0.001 0.000 0.808 133 G HN 0.613 nan 8.290 nan 0.000 0.474 134 T N 0.610 115.195 114.554 0.052 0.000 2.812 134 T HA 0.675 5.025 4.350 -0.001 0.000 0.282 134 T C 0.510 175.213 174.700 0.006 0.000 0.990 134 T CA 0.510 62.644 62.100 0.056 0.000 0.960 134 T CB 1.807 70.747 68.868 0.120 0.000 0.948 134 T HN 1.251 nan 8.240 nan 0.000 0.438 135 G N 4.148 112.949 108.800 0.003 0.000 2.681 135 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.220 135 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.220 135 G C -0.285 174.610 174.900 -0.009 0.000 1.353 135 G CA -0.309 44.787 45.100 -0.007 0.000 0.872 135 G HN 1.087 nan 8.290 nan 0.000 0.557 136 N N -1.457 117.237 118.700 -0.010 0.000 2.366 136 N HA 0.495 5.234 4.740 -0.001 0.000 0.277 136 N C 1.459 176.959 175.510 -0.017 0.000 1.275 136 N CA 0.777 53.821 53.050 -0.009 0.000 0.964 136 N CB -0.199 38.285 38.487 -0.005 0.000 1.167 136 N HN 0.631 nan 8.380 nan 0.000 0.568 137 T N -0.677 113.869 114.554 -0.013 0.000 2.720 137 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 137 T C 1.309 175.990 174.700 -0.032 0.000 1.037 137 T CA 1.327 63.416 62.100 -0.018 0.000 1.144 137 T CB -0.370 68.497 68.868 -0.002 0.000 0.864 137 T HN 0.524 nan 8.240 nan 0.000 0.444 138 E N 0.454 120.642 120.200 -0.020 0.000 2.049 138 E HA -0.159 4.191 4.350 -0.001 0.000 0.198 138 E C 2.426 179.000 176.600 -0.044 0.000 1.007 138 E CA 1.545 57.931 56.400 -0.024 0.000 0.809 138 E CB -0.181 29.515 29.700 -0.005 0.000 0.749 138 E HN 0.391 nan 8.360 nan 0.000 0.450 139 T N 0.535 115.071 114.554 -0.031 0.000 2.788 139 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 139 T C 1.841 176.503 174.700 -0.062 0.000 1.044 139 T CA 1.134 63.218 62.100 -0.026 0.000 1.139 139 T CB -0.118 68.740 68.868 -0.016 0.000 0.867 139 T HN 0.152 nan 8.240 nan 0.000 0.454 140 R N 0.966 121.413 120.500 -0.089 0.000 2.070 140 R HA -0.029 4.311 4.340 -0.001 0.000 0.233 140 R C 2.621 178.777 176.300 -0.240 0.000 1.137 140 R CA 1.371 57.383 56.100 -0.146 0.000 0.945 140 R CB -0.189 30.040 30.300 -0.119 0.000 0.845 140 R HN 0.330 nan 8.270 nan 0.000 0.430 141 K N 0.205 120.437 120.400 -0.280 0.000 2.074 141 K HA -0.224 4.096 4.320 -0.001 0.000 0.209 141 K C 2.226 178.485 176.600 -0.568 0.000 1.048 141 K CA 1.528 57.461 56.287 -0.590 0.000 0.926 141 K CB -0.176 32.047 32.500 -0.461 0.000 0.713 141 K HN 0.107 nan 8.250 nan 0.000 0.444 142 R N 1.272 121.638 120.500 -0.224 0.000 2.115 142 R HA -0.173 4.167 4.340 -0.001 0.000 0.230 142 R C 2.167 178.534 176.300 0.112 0.000 1.111 142 R CA 1.661 57.756 56.100 -0.009 0.000 0.976 142 R CB 0.024 30.372 30.300 0.080 0.000 0.870 142 R HN 0.256 nan 8.270 nan 0.000 0.445 143 E N -0.206 120.011 120.200 0.029 0.000 2.051 143 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 143 E C 1.779 178.425 176.600 0.075 0.000 0.991 143 E CA 1.661 58.142 56.400 0.135 0.000 0.799 143 E CB 0.007 29.716 29.700 0.015 0.000 0.748 143 E HN 0.165 nan 8.360 nan 0.000 0.449 144 V N 1.453 121.282 119.914 -0.142 0.000 2.287 144 V HA -0.305 3.815 4.120 -0.001 0.000 0.248 144 V C 2.533 178.766 176.094 0.232 0.000 1.053 144 V CA 1.939 64.258 62.300 0.032 0.000 1.027 144 V CB -1.015 30.785 31.823 -0.039 0.000 0.646 144 V HN 0.516 nan 8.190 nan 0.000 0.447 145 A N 0.014 122.925 122.820 0.152 0.000 1.883 145 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 145 A C 2.436 180.377 177.584 0.596 0.000 1.186 145 A CA 2.344 54.652 52.037 0.451 0.000 0.624 145 A CB -0.869 18.364 19.000 0.388 0.000 0.822 145 A HN 0.594 nan 8.150 nan 0.000 0.444 146 A N -1.217 121.914 122.820 0.518 0.000 1.902 146 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 146 A C 2.087 179.859 177.584 0.314 0.000 1.181 146 A CA 1.630 53.938 52.037 0.451 0.000 0.623 146 A CB -0.736 18.572 19.000 0.514 0.000 0.818 146 A HN 0.757 nan 8.150 nan 0.000 0.443 147 F N 0.684 120.520 119.950 -0.190 0.000 2.102 147 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 147 F C 1.855 177.592 175.800 -0.104 0.000 1.105 147 F CA 1.794 59.396 58.000 -0.664 0.000 1.239 147 F CB -0.296 38.275 39.000 -0.716 0.000 0.991 147 F HN 0.128 nan 8.300 nan 0.000 0.474 148 L N 0.092 121.382 121.223 0.112 0.000 2.131 148 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 148 L C 2.792 179.834 176.870 0.287 0.000 1.092 148 L CA 1.137 56.039 54.840 0.104 0.000 0.759 148 L CB -1.582 40.459 42.059 -0.030 0.000 0.903 148 L HN 0.382 nan 8.230 nan 0.000 0.435 149 G N -0.832 108.234 108.800 0.442 0.000 2.433 149 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.216 149 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.216 149 G C 1.535 176.552 174.900 0.194 0.000 1.186 149 G CA 0.271 45.611 45.100 0.400 0.000 0.779 149 G HN 0.263 nan 8.290 nan 0.000 0.543 150 Q N 0.311 120.192 119.800 0.136 0.000 2.079 150 Q HA -0.093 4.247 4.340 -0.001 0.000 0.200 150 Q C 2.963 178.888 176.000 -0.126 0.000 0.974 150 Q CA 1.917 57.737 55.803 0.028 0.000 0.840 150 Q CB -0.926 27.852 28.738 0.065 0.000 0.898 150 Q HN 0.676 nan 8.270 nan 0.000 0.430 151 T N -1.689 112.673 114.554 -0.320 0.000 2.904 151 T HA -0.005 4.344 4.350 -0.001 0.000 0.267 151 T C 2.159 176.482 174.700 -0.628 0.000 1.059 151 T CA 1.298 63.089 62.100 -0.515 0.000 1.137 151 T CB -0.157 68.282 68.868 -0.714 0.000 0.879 151 T HN 0.005 nan 8.240 nan 0.000 0.467 152 S N 0.887 116.293 115.700 -0.489 0.000 2.383 152 S HA -0.098 4.372 4.470 -0.001 0.000 0.227 152 S C 1.822 176.033 174.600 -0.649 0.000 1.026 152 S CA 1.369 59.156 58.200 -0.689 0.000 0.981 152 S CB -0.522 62.062 63.200 -1.025 0.000 0.818 152 S HN 0.834 nan 8.310 nan 0.000 0.472 153 H N 1.744 120.533 119.070 -0.468 0.000 2.321 153 H HA -0.005 4.551 4.556 -0.001 0.000 0.300 153 H C 1.939 177.213 175.328 -0.090 0.000 1.087 153 H CA 1.690 57.706 56.048 -0.053 0.000 1.319 153 H CB -0.061 29.769 29.762 0.113 0.000 1.379 153 H HN 0.153 nan 8.280 nan 0.000 0.501 154 E N -0.387 119.711 120.200 -0.171 0.000 2.267 154 E HA -0.103 4.246 4.350 -0.001 0.000 0.197 154 E C 1.360 177.705 176.600 -0.424 0.000 0.998 154 E CA 1.576 57.840 56.400 -0.227 0.000 0.830 154 E CB -0.180 29.380 29.700 -0.233 0.000 0.751 154 E HN 0.761 nan 8.360 nan 0.000 0.491 155 T N -3.198 110.953 114.554 -0.671 0.000 3.231 155 T HA 0.124 4.474 4.350 -0.001 0.000 0.292 155 T C 0.546 174.811 174.700 -0.725 0.000 1.001 155 T CA -0.336 61.011 62.100 -1.255 0.000 0.920 155 T CB 0.273 68.452 68.868 -1.149 0.000 1.140 155 T HN -0.165 nan 8.240 nan 0.000 0.525 156 T N 1.032 115.467 114.554 -0.199 0.000 2.930 156 T HA 0.484 4.834 4.350 -0.001 0.000 0.306 156 T C 1.195 176.123 174.700 0.380 0.000 1.045 156 T CA 0.381 62.589 62.100 0.181 0.000 1.134 156 T CB 0.449 69.525 68.868 0.347 0.000 0.961 156 T HN 0.462 nan 8.240 nan 0.000 0.545 157 G N 2.857 111.947 108.800 0.483 0.000 3.651 157 G HA2 0.466 4.425 3.960 -0.001 0.000 0.279 157 G HA3 0.466 4.425 3.960 -0.001 0.000 0.279 157 G C 0.611 175.735 174.900 0.373 0.000 1.024 157 G CA -0.032 45.349 45.100 0.469 0.000 0.813 157 G HN 0.961 nan 8.290 nan 0.000 0.518 158 G N 0.019 109.007 108.800 0.313 0.000 2.606 158 G HA2 0.476 4.435 3.960 -0.001 0.000 0.252 158 G HA3 0.476 4.435 3.960 -0.001 0.000 0.252 158 G C -0.409 174.557 174.900 0.110 0.000 1.206 158 G CA -0.525 44.559 45.100 -0.027 0.000 0.861 158 G HN 0.583 nan 8.290 nan 0.000 0.561 159 W N -0.773 120.288 121.300 -0.398 0.000 3.025 159 W HA 0.570 5.230 4.660 -0.000 0.000 0.343 159 W C -2.508 173.839 176.519 -0.286 0.000 1.246 159 W CA -1.891 55.286 57.345 -0.281 0.000 1.178 159 W CB 0.630 29.931 29.460 -0.265 0.000 1.463 159 W HN 0.343 nan 8.180 nan 0.000 0.578 160 P HA -0.134 nan 4.420 nan 0.000 0.218 160 P C 1.130 178.226 177.300 -0.340 0.000 1.148 160 P CA 2.860 65.825 63.100 -0.225 0.000 0.822 160 P CB -0.001 31.657 31.700 -0.070 0.000 0.784 161 T N -4.490 109.825 114.554 -0.397 0.000 3.214 161 T HA 0.569 4.919 4.350 -0.001 0.000 0.264 161 T C 0.619 174.881 174.700 -0.729 0.000 1.012 161 T CA -0.569 61.311 62.100 -0.366 0.000 0.901 161 T CB -0.571 68.263 68.868 -0.056 0.000 1.070 161 T HN 0.026 nan 8.240 nan 0.000 0.561 162 A N 3.537 125.444 122.820 -1.521 0.000 2.540 162 A HA 0.488 4.807 4.320 -0.001 0.000 0.239 162 A C -1.984 175.161 177.584 -0.732 0.000 1.061 162 A CA -1.189 49.710 52.037 -1.897 0.000 0.758 162 A CB -0.142 17.418 19.000 -2.400 0.000 0.991 162 A HN 0.384 nan 8.150 nan 0.000 0.502 163 P HA 0.107 nan 4.420 nan 0.000 0.271 163 P C -0.457 176.876 177.300 0.056 0.000 1.216 163 P CA 0.187 63.234 63.100 -0.089 0.000 0.776 163 P CB 0.470 32.183 31.700 0.021 0.000 0.881 164 D N 0.065 120.511 120.400 0.077 0.000 3.077 164 D HA -0.187 4.453 4.640 -0.001 0.000 0.217 164 D C 0.846 177.169 176.300 0.040 0.000 1.162 164 D CA 2.053 56.119 54.000 0.110 0.000 0.943 164 D CB -1.666 39.288 40.800 0.256 0.000 1.122 164 D HN 0.932 nan 8.370 nan 0.000 0.413 165 G N -0.105 108.639 108.800 -0.092 0.000 2.730 165 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 165 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 165 G C -1.717 172.993 174.900 -0.317 0.000 1.343 165 G CA -0.248 44.700 45.100 -0.253 0.000 0.826 165 G HN -0.000 nan 8.290 nan 0.000 0.582 166 P HA -0.007 nan 4.420 nan 0.000 0.225 166 P C 1.127 178.092 177.300 -0.558 0.000 1.148 166 P CA 1.200 63.895 63.100 -0.675 0.000 0.779 166 P CB -0.060 31.090 31.700 -0.917 0.000 0.780 167 F N 0.392 120.146 119.950 -0.327 0.000 2.692 167 F HA 0.143 4.670 4.527 -0.001 0.000 0.303 167 F C 1.708 177.499 175.800 -0.016 0.000 1.114 167 F CA 0.020 57.572 58.000 -0.747 0.000 1.361 167 F CB -0.976 37.605 39.000 -0.698 0.000 1.063 167 F HN -0.000 nan 8.300 nan 0.000 0.550 168 S N -3.163 112.732 115.700 0.326 0.000 2.663 168 S HA 0.080 4.549 4.470 -0.001 0.000 0.243 168 S C 0.440 175.181 174.600 0.236 0.000 1.009 168 S CA -0.485 57.917 58.200 0.338 0.000 0.988 168 S CB -0.657 62.691 63.200 0.246 0.000 0.896 168 S HN 0.364 nan 8.310 nan 0.000 0.502 169 W N 2.376 123.916 121.300 0.401 0.000 2.818 169 W HA 0.558 5.218 4.660 -0.000 0.000 0.403 169 W C 1.184 177.918 176.519 0.360 0.000 0.991 169 W CA -0.882 56.664 57.345 0.335 0.000 1.925 169 W CB 0.023 29.596 29.460 0.189 0.000 1.166 169 W HN 0.402 nan 8.180 nan 0.000 0.605 170 G N -0.689 108.398 108.800 0.478 0.000 2.647 170 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.234 170 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.234 170 G C -0.310 174.686 174.900 0.161 0.000 1.252 170 G CA 0.270 45.449 45.100 0.132 0.000 0.846 170 G HN 0.404 nan 8.290 nan 0.000 0.589 171 Y N -1.532 118.613 120.300 -0.259 0.000 4.177 171 Y HA -0.243 4.306 4.550 -0.001 0.000 0.227 171 Y C 2.116 178.029 175.900 0.023 0.000 1.154 171 Y CA 0.401 58.300 58.100 -0.335 0.000 1.887 171 Y CB -1.812 36.365 38.460 -0.471 0.000 1.594 171 Y HN 0.619 nan 8.280 nan 0.000 0.668 172 c N 0.128 118.818 118.600 0.151 0.000 2.485 172 c HA 0.217 4.787 4.570 -0.001 0.000 0.278 172 c C 1.111 175.413 174.090 0.353 0.000 1.356 172 c CA 0.768 57.282 56.329 0.308 0.000 1.747 172 c CB -1.173 41.596 42.510 0.432 0.000 2.001 172 c HN 0.351 nan 8.230 nan 0.000 0.501 173 F N 0.444 120.514 119.950 0.199 0.000 2.611 173 F HA 0.600 5.127 4.527 -0.000 0.000 0.324 173 F C 0.441 176.341 175.800 0.167 0.000 1.061 173 F CA -1.104 56.974 58.000 0.131 0.000 0.954 173 F CB 0.865 39.892 39.000 0.045 0.000 1.301 173 F HN 0.043 nan 8.300 nan 0.000 0.482 174 K N -0.047 120.509 120.400 0.259 0.000 2.438 174 K HA 0.286 4.605 4.320 -0.001 0.000 0.206 174 K C -0.850 175.826 176.600 0.126 0.000 1.081 174 K CA -0.121 56.220 56.287 0.090 0.000 1.053 174 K CB 0.521 32.780 32.500 -0.401 0.000 0.908 174 K HN 0.877 nan 8.250 nan 0.000 0.556 175 Q N 0.709 120.660 119.800 0.251 0.000 2.377 175 Q HA 0.271 4.610 4.340 -0.001 0.000 0.279 175 Q C -1.463 174.582 176.000 0.077 0.000 1.049 175 Q CA -0.924 54.987 55.803 0.181 0.000 0.825 175 Q CB 1.558 30.366 28.738 0.116 0.000 1.401 175 Q HN 0.152 nan 8.270 nan 0.000 0.404 176 E N 1.547 121.756 120.200 0.015 0.000 2.481 176 E HA -0.078 4.272 4.350 -0.001 0.000 0.263 176 E C -0.780 175.624 176.600 -0.326 0.000 0.992 176 E CA 0.423 56.736 56.400 -0.145 0.000 0.938 176 E CB 0.696 30.339 29.700 -0.094 0.000 0.933 176 E HN 0.451 nan 8.360 nan 0.000 0.453 177 Q N 3.216 122.792 119.800 -0.373 0.000 2.274 177 Q HA 0.164 4.504 4.340 -0.001 0.000 0.256 177 Q C -0.628 175.230 176.000 -0.236 0.000 0.927 177 Q CA -0.600 55.004 55.803 -0.333 0.000 0.939 177 Q CB 0.950 29.459 28.738 -0.381 0.000 1.201 177 Q HN 0.550 nan 8.270 nan 0.000 0.426 178 N N 1.708 120.278 118.700 -0.217 0.000 2.696 178 N HA -0.113 4.626 4.740 -0.001 0.000 0.256 178 N C -2.527 172.911 175.510 -0.121 0.000 1.031 178 N CA 0.318 53.275 53.050 -0.155 0.000 0.730 178 N CB -1.047 37.368 38.487 -0.120 0.000 0.894 178 N HN 0.498 nan 8.380 nan 0.000 0.544 179 P HA 0.092 nan 4.420 nan 0.000 0.267 179 P C -1.341 175.955 177.300 -0.006 0.000 1.205 179 P CA -0.801 62.292 63.100 -0.011 0.000 0.765 179 P CB 0.479 32.168 31.700 -0.018 0.000 0.828 180 P HA -0.029 nan 4.420 nan 0.000 0.236 180 P C 0.348 177.572 177.300 -0.125 0.000 1.177 180 P CA 0.744 63.803 63.100 -0.068 0.000 0.773 180 P CB 0.482 32.142 31.700 -0.067 0.000 0.878 181 S N -1.471 114.106 115.700 -0.205 0.000 2.688 181 S HA 0.320 4.789 4.470 -0.001 0.000 0.275 181 S C -0.151 174.424 174.600 -0.041 0.000 1.175 181 S CA -0.624 57.450 58.200 -0.210 0.000 0.818 181 S CB 0.893 63.875 63.200 -0.362 0.000 1.157 181 S HN -0.324 nan 8.310 nan 0.000 0.482 182 D N -0.300 120.110 120.400 0.017 0.000 2.355 182 D HA 0.166 4.806 4.640 -0.001 0.000 0.218 182 D C -0.394 176.044 176.300 0.231 0.000 1.004 182 D CA 0.728 54.802 54.000 0.123 0.000 0.880 182 D CB -0.613 40.215 40.800 0.047 0.000 0.911 182 D HN 0.570 nan 8.370 nan 0.000 0.528 183 Y N -0.842 119.479 120.300 0.036 0.000 3.477 183 Y HA -0.278 4.272 4.550 -0.000 0.000 0.216 183 Y C 0.379 176.433 175.900 0.258 0.000 1.296 183 Y CA -0.218 57.872 58.100 -0.017 0.000 1.535 183 Y CB -2.154 36.037 38.460 -0.449 0.000 1.482 183 Y HN 0.165 nan 8.280 nan 0.000 0.597 184 c N 2.021 120.831 118.600 0.350 0.000 2.223 184 c HA 0.599 5.168 4.570 -0.001 0.000 0.324 184 c C 0.276 174.545 174.090 0.299 0.000 1.196 184 c CA -0.307 56.221 56.329 0.332 0.000 1.628 184 c CB 0.392 43.071 42.510 0.282 0.000 2.229 184 c HN 0.507 nan 8.230 nan 0.000 0.486 185 Q N 6.603 126.608 119.800 0.342 0.000 2.372 185 Q HA 0.405 4.744 4.340 -0.001 0.000 0.259 185 Q C -2.302 173.841 176.000 0.238 0.000 0.993 185 Q CA -1.686 54.296 55.803 0.299 0.000 0.854 185 Q CB 1.217 30.185 28.738 0.384 0.000 1.231 185 Q HN 0.568 nan 8.270 nan 0.000 0.462 186 P HA -0.144 nan 4.420 nan 0.000 0.260 186 P C -1.353 176.021 177.300 0.124 0.000 1.147 186 P CA 0.746 63.919 63.100 0.122 0.000 0.758 186 P CB 0.484 32.235 31.700 0.085 0.000 0.744 187 S N 3.994 119.765 115.700 0.118 0.000 2.653 187 S HA 0.367 4.837 4.470 -0.001 0.000 0.268 187 S C -1.998 172.633 174.600 0.053 0.000 1.153 187 S CA -1.105 57.167 58.200 0.118 0.000 1.036 187 S CB 0.963 64.317 63.200 0.256 0.000 1.103 187 S HN 0.197 nan 8.310 nan 0.000 0.466 188 P HA -0.069 nan 4.420 nan 0.000 0.219 188 P C 1.058 178.283 177.300 -0.125 0.000 1.150 188 P CA 0.846 63.920 63.100 -0.044 0.000 0.814 188 P CB 0.295 31.966 31.700 -0.048 0.000 0.787 189 E N -0.889 119.178 120.200 -0.221 0.000 2.107 189 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 189 E C 0.009 176.185 176.600 -0.706 0.000 0.982 189 E CA 0.691 56.753 56.400 -0.563 0.000 0.809 189 E CB -0.009 29.242 29.700 -0.749 0.000 0.756 189 E HN 0.297 nan 8.360 nan 0.000 0.459 190 W N 1.894 123.220 121.300 0.043 0.000 2.104 190 W HA 0.330 4.989 4.660 -0.001 0.000 0.291 190 W C -2.398 174.125 176.519 0.006 0.000 0.936 190 W CA -2.200 55.162 57.345 0.028 0.000 1.856 190 W CB 0.888 30.376 29.460 0.047 0.000 2.036 190 W HN -0.079 nan 8.180 nan 0.000 0.393 191 P HA 0.011 nan 4.420 nan 0.000 0.268 191 P C 0.272 177.637 177.300 0.107 0.000 1.204 191 P CA 0.135 63.300 63.100 0.108 0.000 0.768 191 P CB 0.865 32.608 31.700 0.070 0.000 0.842 192 c N 2.794 121.456 118.600 0.103 0.000 2.662 192 c HA 0.428 4.998 4.570 -0.001 0.000 0.420 192 c C 1.331 175.526 174.090 0.175 0.000 1.314 192 c CA -0.241 56.181 56.329 0.155 0.000 1.963 192 c CB -0.404 42.234 42.510 0.215 0.000 2.686 192 c HN 0.606 nan 8.230 nan 0.000 0.609 193 A N 5.307 128.268 122.820 0.234 0.000 2.309 193 A HA 0.641 4.961 4.320 -0.001 0.000 0.298 193 A C -2.150 175.487 177.584 0.089 0.000 1.165 193 A CA -1.166 50.953 52.037 0.137 0.000 0.821 193 A CB -0.100 18.973 19.000 0.122 0.000 1.102 193 A HN 0.749 nan 8.150 nan 0.000 0.500 194 P HA 0.113 nan 4.420 nan 0.000 0.258 194 P C 1.029 178.325 177.300 -0.005 0.000 1.172 194 P CA 1.881 64.998 63.100 0.027 0.000 0.762 194 P CB 0.362 32.074 31.700 0.021 0.000 0.764 195 G N 2.569 111.359 108.800 -0.017 0.000 2.199 195 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.254 195 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.254 195 G C 0.321 175.149 174.900 -0.120 0.000 0.982 195 G CA -0.238 44.832 45.100 -0.050 0.000 0.632 195 G HN 0.535 nan 8.290 nan 0.000 0.529 196 R N 0.945 121.341 120.500 -0.173 0.000 2.490 196 R HA 0.619 4.959 4.340 -0.001 0.000 0.280 196 R C 0.317 176.250 176.300 -0.612 0.000 1.077 196 R CA 0.201 56.050 56.100 -0.419 0.000 1.065 196 R CB 0.524 30.528 30.300 -0.493 0.000 1.003 196 R HN 0.357 nan 8.270 nan 0.000 0.470 197 K N 2.937 122.899 120.400 -0.731 0.000 2.307 197 K HA 0.233 4.552 4.320 -0.001 0.000 0.263 197 K C -0.717 175.208 176.600 -1.126 0.000 0.973 197 K CA -0.322 55.566 56.287 -0.666 0.000 0.846 197 K CB 1.313 33.597 32.500 -0.360 0.000 1.100 197 K HN 0.508 nan 8.250 nan 0.000 0.438 198 Y N 2.417 122.437 120.300 -0.467 0.000 2.811 198 Y HA 0.092 4.642 4.550 -0.001 0.000 0.330 198 Y C 0.042 175.671 175.900 -0.453 0.000 1.081 198 Y CA -1.188 56.494 58.100 -0.697 0.000 1.408 198 Y CB -0.828 37.316 38.460 -0.527 0.000 1.235 198 Y HN 0.498 nan 8.280 nan 0.000 0.529 199 Y N -1.271 118.917 120.300 -0.187 0.000 2.279 199 Y HA 0.541 5.090 4.550 -0.001 0.000 0.350 199 Y C 1.124 176.867 175.900 -0.262 0.000 1.288 199 Y CA -1.959 55.904 58.100 -0.395 0.000 1.547 199 Y CB -0.109 38.296 38.460 -0.093 0.000 1.381 199 Y HN 0.208 nan 8.280 nan 0.000 0.630 200 G N 1.635 110.422 108.800 -0.023 0.000 2.265 200 G HA2 0.353 4.313 3.960 -0.001 0.000 0.240 200 G HA3 0.353 4.313 3.960 -0.001 0.000 0.240 200 G C -0.438 174.582 174.900 0.201 0.000 1.270 200 G CA -0.694 44.422 45.100 0.025 0.000 0.901 200 G HN 0.699 nan 8.290 nan 0.000 0.507 201 R N 1.333 121.907 120.500 0.123 0.000 2.698 201 R HA 0.661 5.000 4.340 -0.001 0.000 0.275 201 R C 0.342 176.667 176.300 0.042 0.000 1.001 201 R CA -0.031 56.145 56.100 0.125 0.000 0.896 201 R CB 2.079 32.478 30.300 0.165 0.000 1.218 201 R HN 1.328 nan 8.270 nan 0.000 0.462 202 G N 2.236 111.083 108.800 0.079 0.000 2.782 202 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.228 202 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.228 202 G C -2.130 172.724 174.900 -0.078 0.000 1.372 202 G CA -0.777 44.382 45.100 0.098 0.000 0.862 202 G HN 0.445 nan 8.290 nan 0.000 0.547 203 P HA 0.064 nan 4.420 nan 0.000 0.220 203 P C 1.615 178.669 177.300 -0.409 0.000 1.148 203 P CA 1.101 63.898 63.100 -0.504 0.000 0.803 203 P CB 0.140 31.556 31.700 -0.473 0.000 0.782 204 I N -1.363 119.060 120.570 -0.245 0.000 3.904 204 I HA 0.137 4.307 4.170 -0.001 0.000 0.333 204 I C 0.197 176.173 176.117 -0.236 0.000 1.361 204 I CA -0.066 61.074 61.300 -0.266 0.000 1.116 204 I CB -0.758 37.087 38.000 -0.258 0.000 1.028 204 I HN -0.175 nan 8.210 nan 0.000 0.398 205 Q N 0.766 120.462 119.800 -0.174 0.000 2.453 205 Q HA -0.217 4.122 4.340 -0.001 0.000 0.330 205 Q C -0.067 175.852 176.000 -0.136 0.000 1.417 205 Q CA 0.330 56.072 55.803 -0.101 0.000 0.902 205 Q CB -1.438 27.267 28.738 -0.056 0.000 1.154 205 Q HN 0.345 nan 8.270 nan 0.000 0.395 206 L N 0.785 121.902 121.223 -0.177 0.000 2.578 206 L HA -0.015 4.325 4.340 -0.001 0.000 0.279 206 L C 0.056 176.803 176.870 -0.206 0.000 1.227 206 L CA 1.332 56.004 54.840 -0.280 0.000 0.900 206 L CB 0.723 42.455 42.059 -0.545 0.000 1.144 206 L HN 0.269 nan 8.230 nan 0.000 0.496 207 S N 4.138 119.766 115.700 -0.120 0.000 2.546 207 S HA 0.793 5.263 4.470 -0.001 0.000 0.274 207 S C -1.277 173.321 174.600 -0.004 0.000 1.121 207 S CA -0.568 57.552 58.200 -0.134 0.000 0.887 207 S CB 1.194 64.113 63.200 -0.470 0.000 1.094 207 S HN 0.497 nan 8.310 nan 0.000 0.474 208 F N 1.926 121.854 119.950 -0.037 0.000 2.146 208 F HA -0.219 4.308 4.527 -0.001 0.000 0.469 208 F C 1.489 177.023 175.800 -0.443 0.000 1.272 208 F CA -0.018 57.803 58.000 -0.297 0.000 1.486 208 F CB -0.578 37.851 39.000 -0.952 0.000 3.030 208 F HN 0.824 nan 8.300 nan 0.000 0.636 209 N N 2.381 120.788 118.700 -0.488 0.000 2.137 209 N HA -0.251 4.489 4.740 -0.001 0.000 0.190 209 N C 1.490 176.796 175.510 -0.339 0.000 1.017 209 N CA 2.617 55.196 53.050 -0.784 0.000 0.859 209 N CB -0.688 37.305 38.487 -0.822 0.000 1.002 209 N HN 0.714 nan 8.380 nan 0.000 0.428 210 F N -0.017 119.915 119.950 -0.030 0.000 2.771 210 F HA 0.295 4.822 4.527 -0.001 0.000 0.299 210 F C 1.298 176.941 175.800 -0.263 0.000 1.177 210 F CA -0.241 57.711 58.000 -0.080 0.000 1.450 210 F CB -0.967 38.107 39.000 0.123 0.000 1.114 210 F HN -0.065 nan 8.300 nan 0.000 0.587 211 N N -1.396 117.123 118.700 -0.302 0.000 2.545 211 N HA 0.022 4.762 4.740 -0.001 0.000 0.190 211 N C 1.211 176.461 175.510 -0.434 0.000 1.043 211 N CA 0.199 53.132 53.050 -0.194 0.000 0.879 211 N CB -0.277 38.202 38.487 -0.015 0.000 1.210 211 N HN 0.094 nan 8.380 nan 0.000 0.437 212 Y N 1.519 121.563 120.300 -0.427 0.000 2.274 212 Y HA -0.075 4.475 4.550 -0.001 0.000 0.290 212 Y C 2.409 178.013 175.900 -0.493 0.000 1.145 212 Y CA 1.381 59.258 58.100 -0.372 0.000 1.203 212 Y CB -0.753 37.606 38.460 -0.167 0.000 0.984 212 Y HN 0.080 nan 8.280 nan 0.000 0.533 213 G N 0.980 109.488 108.800 -0.487 0.000 2.639 213 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.216 213 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.216 213 G C -0.477 173.722 174.900 -1.168 0.000 1.267 213 G CA 1.255 45.875 45.100 -0.800 0.000 0.801 213 G HN 0.272 nan 8.290 nan 0.000 0.592 214 P HA -0.025 nan 4.420 nan 0.000 0.220 214 P C 1.927 178.712 177.300 -0.859 0.000 1.148 214 P CA 1.951 64.537 63.100 -0.857 0.000 0.803 214 P CB -0.163 31.317 31.700 -0.366 0.000 0.782 215 A N 0.743 122.762 122.820 -1.336 0.000 1.841 215 A HA -0.031 4.289 4.320 -0.001 0.000 0.214 215 A C 2.652 179.853 177.584 -0.637 0.000 1.195 215 A CA 2.069 53.200 52.037 -1.510 0.000 0.611 215 A CB -1.989 16.244 19.000 -1.277 0.000 0.835 215 A HN 0.260 nan 8.150 nan 0.000 0.443 216 G N -0.656 107.901 108.800 -0.404 0.000 2.469 216 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 216 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 216 G C 1.714 176.552 174.900 -0.103 0.000 1.150 216 G CA 1.461 46.462 45.100 -0.166 0.000 0.763 216 G HN 0.467 nan 8.290 nan 0.000 0.561 217 R N 0.864 121.296 120.500 -0.113 0.000 2.097 217 R HA -0.020 4.320 4.340 -0.001 0.000 0.236 217 R C 2.918 179.224 176.300 0.009 0.000 1.135 217 R CA 1.886 57.991 56.100 0.009 0.000 0.934 217 R CB -0.901 29.456 30.300 0.095 0.000 0.846 217 R HN 0.292 nan 8.270 nan 0.000 0.431 218 A N 0.324 123.128 122.820 -0.026 0.000 2.067 218 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 218 A C 1.934 179.551 177.584 0.055 0.000 1.158 218 A CA 1.515 53.602 52.037 0.083 0.000 0.661 218 A CB -0.695 18.461 19.000 0.260 0.000 0.801 218 A HN 0.577 nan 8.150 nan 0.000 0.452 219 I N -5.615 114.961 120.570 0.010 0.000 4.018 219 I HA 0.477 4.647 4.170 -0.001 0.000 0.337 219 I C 1.003 177.113 176.117 -0.012 0.000 1.327 219 I CA 0.534 61.838 61.300 0.007 0.000 1.100 219 I CB 0.040 38.078 38.000 0.062 0.000 1.025 219 I HN 0.317 nan 8.210 nan 0.000 0.396 220 G N 2.161 110.957 108.800 -0.007 0.000 2.212 220 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.255 220 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.255 220 G C -0.229 174.675 174.900 0.007 0.000 1.062 220 G CA 0.216 45.317 45.100 0.001 0.000 0.815 220 G HN 0.390 nan 8.290 nan 0.000 0.497 221 V N -0.660 119.259 119.914 0.008 0.000 2.841 221 V HA 0.578 4.698 4.120 -0.001 0.000 0.310 221 V C -0.407 175.702 176.094 0.025 0.000 1.090 221 V CA -0.933 61.378 62.300 0.019 0.000 0.930 221 V CB 2.151 33.988 31.823 0.024 0.000 1.014 221 V HN 0.287 nan 8.190 nan 0.000 0.425 222 D N 2.937 123.360 120.400 0.039 0.000 2.422 222 D HA 0.298 4.937 4.640 -0.001 0.000 0.227 222 D C 0.638 176.977 176.300 0.065 0.000 1.190 222 D CA 0.117 54.150 54.000 0.055 0.000 0.905 222 D CB 0.756 41.591 40.800 0.058 0.000 1.034 222 D HN 0.495 nan 8.370 nan 0.000 0.507 223 L N 3.076 124.343 121.223 0.072 0.000 2.529 223 L HA -0.003 4.337 4.340 -0.001 0.000 0.223 223 L C 1.820 178.794 176.870 0.175 0.000 1.113 223 L CA -0.205 54.713 54.840 0.129 0.000 0.861 223 L CB 0.008 42.161 42.059 0.157 0.000 1.012 223 L HN 0.372 nan 8.230 nan 0.000 0.461 224 L N -0.282 121.028 121.223 0.145 0.000 2.046 224 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 224 L C 2.498 179.485 176.870 0.195 0.000 1.077 224 L CA 1.837 56.788 54.840 0.184 0.000 0.747 224 L CB -0.554 41.598 42.059 0.156 0.000 0.896 224 L HN 0.164 nan 8.230 nan 0.000 0.432 225 S N -2.005 113.761 115.700 0.110 0.000 2.456 225 S HA 0.019 4.488 4.470 -0.001 0.000 0.224 225 S C 1.125 175.732 174.600 0.012 0.000 1.035 225 S CA 0.201 58.437 58.200 0.060 0.000 0.940 225 S CB -0.129 63.100 63.200 0.048 0.000 0.799 225 S HN 0.476 nan 8.310 nan 0.000 0.508 226 N N 1.633 120.344 118.700 0.018 0.000 2.813 226 N HA 0.228 4.968 4.740 -0.001 0.000 0.282 226 N C -2.377 173.127 175.510 -0.010 0.000 1.748 226 N CA -1.822 51.220 53.050 -0.014 0.000 0.860 226 N CB 1.150 39.641 38.487 0.005 0.000 1.204 226 N HN 0.029 nan 8.380 nan 0.000 0.490 227 P HA -0.131 nan 4.420 nan 0.000 0.220 227 P C 0.509 177.781 177.300 -0.047 0.000 1.148 227 P CA 1.022 64.053 63.100 -0.115 0.000 0.803 227 P CB 0.353 31.662 31.700 -0.653 0.000 0.782 228 D N -0.282 120.048 120.400 -0.116 0.000 2.309 228 D HA -0.069 4.571 4.640 -0.001 0.000 0.212 228 D C 1.986 178.300 176.300 0.024 0.000 0.968 228 D CA 0.552 54.516 54.000 -0.060 0.000 0.882 228 D CB -0.145 40.612 40.800 -0.072 0.000 0.918 228 D HN 0.217 nan 8.370 nan 0.000 0.503 229 L N 0.478 121.731 121.223 0.051 0.000 2.127 229 L HA -0.181 4.158 4.340 -0.001 0.000 0.211 229 L C 2.393 179.345 176.870 0.137 0.000 1.089 229 L CA 0.613 55.507 54.840 0.089 0.000 0.757 229 L CB -0.272 41.836 42.059 0.080 0.000 0.899 229 L HN -0.032 nan 8.230 nan 0.000 0.434 230 V N -0.421 119.581 119.914 0.146 0.000 2.913 230 V HA -0.188 3.932 4.120 -0.001 0.000 0.260 230 V C 2.222 178.421 176.094 0.175 0.000 1.098 230 V CA 1.579 63.976 62.300 0.162 0.000 1.121 230 V CB -0.642 31.265 31.823 0.140 0.000 0.714 230 V HN 0.499 nan 8.190 nan 0.000 0.487 231 A N -0.013 122.862 122.820 0.092 0.000 2.288 231 A HA 0.113 4.433 4.320 -0.001 0.000 0.216 231 A C 2.074 179.555 177.584 -0.172 0.000 1.199 231 A CA 0.943 52.916 52.037 -0.106 0.000 0.891 231 A CB -0.017 18.933 19.000 -0.084 0.000 0.923 231 A HN 0.549 nan 8.150 nan 0.000 0.500 232 T N -3.873 110.752 114.554 0.119 0.000 2.971 232 T HA 0.170 4.520 4.350 -0.001 0.000 0.252 232 T C 0.046 174.979 174.700 0.388 0.000 1.022 232 T CA 0.348 62.569 62.100 0.201 0.000 0.980 232 T CB 0.216 69.140 68.868 0.093 0.000 1.044 232 T HN 0.192 nan 8.240 nan 0.000 0.501 233 D N 0.694 121.314 120.400 0.367 0.000 2.549 233 D HA 0.598 5.238 4.640 -0.001 0.000 0.251 233 D C 0.847 177.197 176.300 0.084 0.000 1.153 233 D CA -0.383 53.731 54.000 0.189 0.000 0.861 233 D CB 2.055 42.926 40.800 0.119 0.000 1.207 233 D HN 0.119 nan 8.370 nan 0.000 0.543 234 A N 2.990 125.644 122.820 -0.277 0.000 2.014 234 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 234 A C 1.904 179.505 177.584 0.030 0.000 1.163 234 A CA 1.250 52.944 52.037 -0.572 0.000 0.652 234 A CB -0.143 18.306 19.000 -0.917 0.000 0.808 234 A HN 0.608 nan 8.150 nan 0.000 0.449 235 T N -0.331 114.260 114.554 0.062 0.000 2.737 235 T HA -0.112 4.237 4.350 -0.001 0.000 0.265 235 T C 1.871 176.677 174.700 0.176 0.000 1.038 235 T CA 1.576 63.758 62.100 0.137 0.000 1.144 235 T CB -0.386 68.510 68.868 0.048 0.000 0.866 235 T HN 0.130 nan 8.240 nan 0.000 0.434 236 V N 1.224 121.216 119.914 0.130 0.000 2.392 236 V HA -0.176 3.943 4.120 -0.001 0.000 0.249 236 V C 2.705 178.903 176.094 0.173 0.000 1.059 236 V CA 1.921 64.304 62.300 0.137 0.000 1.051 236 V CB -0.677 31.211 31.823 0.108 0.000 0.658 236 V HN 0.468 nan 8.190 nan 0.000 0.455 237 S N -0.921 114.895 115.700 0.192 0.000 2.355 237 S HA -0.141 4.329 4.470 -0.001 0.000 0.222 237 S C 1.832 176.541 174.600 0.181 0.000 1.031 237 S CA 1.498 59.815 58.200 0.194 0.000 0.993 237 S CB -0.340 63.038 63.200 0.295 0.000 0.859 237 S HN 0.501 nan 8.310 nan 0.000 0.453 238 F N 1.893 122.002 119.950 0.265 0.000 2.134 238 F HA 0.027 4.553 4.527 -0.000 0.000 0.299 238 F C 2.355 178.275 175.800 0.201 0.000 1.097 238 F CA 1.245 59.416 58.000 0.285 0.000 1.264 238 F CB -0.344 38.824 39.000 0.281 0.000 1.001 238 F HN 0.144 nan 8.300 nan 0.000 0.479 239 K N -0.332 120.286 120.400 0.363 0.000 2.103 239 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 239 K C 2.128 178.912 176.600 0.308 0.000 1.048 239 K CA 2.030 58.532 56.287 0.358 0.000 0.930 239 K CB -0.651 32.051 32.500 0.337 0.000 0.716 239 K HN 0.425 nan 8.250 nan 0.000 0.444 240 T N -0.862 113.831 114.554 0.231 0.000 2.746 240 T HA -0.091 4.259 4.350 -0.001 0.000 0.267 240 T C 2.130 177.022 174.700 0.320 0.000 1.039 240 T CA 1.105 63.328 62.100 0.205 0.000 1.142 240 T CB -0.311 68.573 68.868 0.026 0.000 0.866 240 T HN 0.175 nan 8.240 nan 0.000 0.444 241 A N 1.692 124.668 122.820 0.259 0.000 1.902 241 A HA 0.145 4.465 4.320 -0.001 0.000 0.217 241 A C 2.474 180.279 177.584 0.369 0.000 1.181 241 A CA 1.453 53.678 52.037 0.312 0.000 0.623 241 A CB -0.964 18.219 19.000 0.305 0.000 0.818 241 A HN 0.542 nan 8.150 nan 0.000 0.443 242 L N -2.442 118.849 121.223 0.113 0.000 2.093 242 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 242 L C 2.470 179.039 176.870 -0.502 0.000 1.085 242 L CA 1.457 56.048 54.840 -0.415 0.000 0.755 242 L CB -0.470 41.014 42.059 -0.959 0.000 0.904 242 L HN 0.795 nan 8.230 nan 0.000 0.435 243 W N 0.658 121.713 121.300 -0.410 0.000 2.335 243 W HA -0.330 4.330 4.660 -0.001 0.000 0.311 243 W C 2.398 178.890 176.519 -0.045 0.000 1.213 243 W CA 1.612 58.851 57.345 -0.176 0.000 1.274 243 W CB -0.569 28.928 29.460 0.062 0.000 1.148 243 W HN 0.104 nan 8.180 nan 0.000 0.498 244 F N 0.230 120.054 119.950 -0.211 0.000 2.126 244 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 244 F C 2.344 177.966 175.800 -0.296 0.000 1.096 244 F CA 2.524 60.245 58.000 -0.465 0.000 1.255 244 F CB -1.071 37.908 39.000 -0.034 0.000 0.997 244 F HN 0.123 nan 8.300 nan 0.000 0.479 245 W N 0.479 121.717 121.300 -0.104 0.000 2.358 245 W HA -0.212 4.448 4.660 -0.001 0.000 0.303 245 W C 1.408 177.777 176.519 -0.249 0.000 1.208 245 W CA 1.274 58.579 57.345 -0.067 0.000 1.274 245 W CB -0.145 29.396 29.460 0.134 0.000 1.138 245 W HN 0.006 nan 8.180 nan 0.000 0.515 246 M N 0.531 119.974 119.600 -0.261 0.000 2.494 246 M HA 0.104 4.584 4.480 -0.001 0.000 0.232 246 M C -0.226 175.865 176.300 -0.347 0.000 1.137 246 M CA 0.827 55.960 55.300 -0.278 0.000 1.012 246 M CB -0.703 31.759 32.600 -0.230 0.000 1.567 246 M HN -0.339 nan 8.290 nan 0.000 0.486 247 T N 3.325 117.542 114.554 -0.562 0.000 2.847 247 T HA 0.420 4.769 4.350 -0.001 0.000 0.291 247 T C -2.460 171.899 174.700 -0.568 0.000 0.998 247 T CA -1.119 60.644 62.100 -0.562 0.000 0.967 247 T CB 2.267 70.612 68.868 -0.872 0.000 0.954 247 T HN 0.050 nan 8.240 nan 0.000 0.441 248 P HA 0.214 nan 4.420 nan 0.000 0.269 248 P C -0.915 176.195 177.300 -0.317 0.000 1.215 248 P CA -0.371 62.515 63.100 -0.357 0.000 0.780 248 P CB 0.753 32.318 31.700 -0.225 0.000 0.898 249 Q N 0.520 120.132 119.800 -0.312 0.000 2.271 249 Q HA 0.465 4.804 4.340 -0.001 0.000 0.268 249 Q C 0.626 176.528 176.000 -0.164 0.000 1.021 249 Q CA -0.557 55.127 55.803 -0.200 0.000 0.802 249 Q CB 2.158 30.783 28.738 -0.188 0.000 1.282 249 Q HN 0.753 nan 8.270 nan 0.000 0.431 250 G N 3.490 112.237 108.800 -0.089 0.000 2.685 250 G HA2 -0.479 3.481 3.960 -0.001 0.000 0.329 250 G HA3 -0.479 3.481 3.960 -0.001 0.000 0.329 250 G C 0.514 175.368 174.900 -0.077 0.000 1.271 250 G CA 1.018 46.082 45.100 -0.060 0.000 1.003 250 G HN 0.969 nan 8.290 nan 0.000 0.549 251 N N 0.497 119.162 118.700 -0.058 0.000 2.521 251 N HA 0.076 4.816 4.740 -0.001 0.000 0.188 251 N C 0.509 175.893 175.510 -0.209 0.000 1.146 251 N CA 0.625 53.660 53.050 -0.025 0.000 0.893 251 N CB 0.018 38.571 38.487 0.110 0.000 0.975 251 N HN 0.575 nan 8.380 nan 0.000 0.451 252 K N 2.092 122.226 120.400 -0.444 0.000 2.234 252 K HA 0.284 4.603 4.320 -0.001 0.000 0.282 252 K C -2.293 173.929 176.600 -0.629 0.000 1.039 252 K CA -1.980 53.774 56.287 -0.888 0.000 0.928 252 K CB 1.194 33.188 32.500 -0.843 0.000 1.039 252 K HN 0.080 nan 8.250 nan 0.000 0.470 253 P HA -0.006 nan 4.420 nan 0.000 0.277 253 P C -0.524 176.407 177.300 -0.615 0.000 1.271 253 P CA -0.549 62.209 63.100 -0.571 0.000 0.795 253 P CB 0.619 31.834 31.700 -0.808 0.000 1.101 254 S N -0.602 114.807 115.700 -0.484 0.000 2.572 254 S HA 0.085 4.554 4.470 -0.001 0.000 0.279 254 S C 1.359 175.579 174.600 -0.634 0.000 1.341 254 S CA -0.288 57.588 58.200 -0.539 0.000 1.043 254 S CB -0.212 62.773 63.200 -0.359 0.000 0.887 254 S HN 0.390 nan 8.310 nan 0.000 0.516 255 S N 0.905 116.103 115.700 -0.837 0.000 2.382 255 S HA -0.161 4.309 4.470 -0.001 0.000 0.228 255 S C 1.638 175.661 174.600 -0.961 0.000 1.027 255 S CA 1.585 59.143 58.200 -1.071 0.000 0.991 255 S CB -0.850 61.355 63.200 -1.658 0.000 0.823 255 S HN 0.958 nan 8.310 nan 0.000 0.469 256 H N 2.110 120.586 119.070 -0.990 0.000 2.289 256 H HA -0.150 4.405 4.556 -0.001 0.000 0.294 256 H C 1.625 176.856 175.328 -0.161 0.000 1.095 256 H CA 2.246 58.102 56.048 -0.321 0.000 1.256 256 H CB -0.430 29.257 29.762 -0.125 0.000 1.359 256 H HN 0.206 nan 8.280 nan 0.000 0.487 257 D N -0.503 119.742 120.400 -0.257 0.000 2.144 257 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 257 D C 2.510 178.750 176.300 -0.101 0.000 0.984 257 D CA 1.250 55.138 54.000 -0.186 0.000 0.834 257 D CB -0.331 40.434 40.800 -0.059 0.000 0.955 257 D HN 0.298 nan 8.370 nan 0.000 0.465 258 V N 0.976 120.786 119.914 -0.173 0.000 2.237 258 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 258 V C 2.426 178.521 176.094 0.003 0.000 1.046 258 V CA 1.165 63.433 62.300 -0.053 0.000 1.007 258 V CB -0.335 31.325 31.823 -0.271 0.000 0.638 258 V HN 0.119 nan 8.190 nan 0.000 0.445 259 I N 0.881 121.424 120.570 -0.044 0.000 2.830 259 I HA -0.144 4.025 4.170 -0.001 0.000 0.263 259 I C 2.265 178.402 176.117 0.033 0.000 1.230 259 I CA 1.849 63.188 61.300 0.066 0.000 1.480 259 I CB -0.262 37.863 38.000 0.207 0.000 1.095 259 I HN 0.550 nan 8.210 nan 0.000 0.455 260 T N -2.983 111.531 114.554 -0.068 0.000 3.107 260 T HA 0.312 4.661 4.350 -0.001 0.000 0.249 260 T C 1.550 176.227 174.700 -0.038 0.000 1.096 260 T CA 0.269 62.315 62.100 -0.090 0.000 1.012 260 T CB -0.156 68.566 68.868 -0.243 0.000 0.977 260 T HN 0.490 nan 8.240 nan 0.000 0.527 261 G N 1.965 110.768 108.800 0.006 0.000 2.148 261 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.254 261 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.254 261 G C 0.897 175.816 174.900 0.033 0.000 0.981 261 G CA 0.302 45.423 45.100 0.037 0.000 0.670 261 G HN 0.563 nan 8.290 nan 0.000 0.528 262 R N -1.815 118.699 120.500 0.024 0.000 2.275 262 R HA 0.145 4.485 4.340 -0.001 0.000 0.199 262 R C 1.017 177.379 176.300 0.104 0.000 0.989 262 R CA 0.574 56.694 56.100 0.034 0.000 1.016 262 R CB 0.160 30.462 30.300 0.003 0.000 0.918 262 R HN 0.461 nan 8.270 nan 0.000 0.473 263 W N 0.890 122.150 121.300 -0.067 0.000 2.391 263 W HA 0.519 5.179 4.660 -0.001 0.000 0.311 263 W C -1.128 175.372 176.519 -0.032 0.000 1.087 263 W CA -0.993 56.319 57.345 -0.054 0.000 1.209 263 W CB 0.853 30.271 29.460 -0.069 0.000 1.273 263 W HN -0.137 nan 8.180 nan 0.000 0.482 264 A N 8.569 131.007 122.820 -0.637 0.000 2.318 264 A HA 0.653 4.973 4.320 -0.001 0.000 0.324 264 A C -2.386 174.461 177.584 -1.229 0.000 1.170 264 A CA -1.657 49.905 52.037 -0.792 0.000 0.810 264 A CB 0.588 19.363 19.000 -0.375 0.000 1.198 264 A HN 0.502 nan 8.150 nan 0.000 0.484 265 P HA 0.093 nan 4.420 nan 0.000 0.265 265 P C 0.384 177.462 177.300 -0.370 0.000 1.193 265 P CA 0.251 62.833 63.100 -0.863 0.000 0.765 265 P CB 0.718 32.117 31.700 -0.502 0.000 0.823 266 S N 3.232 118.835 115.700 -0.161 0.000 2.600 266 S HA 0.203 4.672 4.470 -0.001 0.000 0.265 266 S C -1.571 173.000 174.600 -0.049 0.000 1.325 266 S CA -0.886 57.273 58.200 -0.069 0.000 1.002 266 S CB -0.095 63.113 63.200 0.014 0.000 0.921 266 S HN 0.237 nan 8.310 nan 0.000 0.554 267 P HA -0.070 nan 4.420 nan 0.000 0.217 267 P C 1.578 178.871 177.300 -0.011 0.000 1.148 267 P CA 1.874 64.956 63.100 -0.029 0.000 0.828 267 P CB -0.305 31.382 31.700 -0.022 0.000 0.783 268 A N 0.085 122.910 122.820 0.008 0.000 1.908 268 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 268 A C 2.049 179.646 177.584 0.022 0.000 1.181 268 A CA 2.149 54.198 52.037 0.020 0.000 0.627 268 A CB -1.387 17.638 19.000 0.041 0.000 0.818 268 A HN 0.122 nan 8.150 nan 0.000 0.445 269 D N 0.045 120.474 120.400 0.048 0.000 2.097 269 D HA -0.078 4.561 4.640 -0.001 0.000 0.195 269 D C 2.290 178.595 176.300 0.008 0.000 0.989 269 D CA 1.544 55.581 54.000 0.062 0.000 0.827 269 D CB -0.513 40.396 40.800 0.181 0.000 0.966 269 D HN 0.432 nan 8.370 nan 0.000 0.456 270 A N 1.195 124.005 122.820 -0.016 0.000 1.908 270 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 270 A C 2.231 179.803 177.584 -0.021 0.000 1.181 270 A CA 2.238 54.258 52.037 -0.029 0.000 0.627 270 A CB -0.536 18.438 19.000 -0.044 0.000 0.818 270 A HN 0.257 nan 8.150 nan 0.000 0.445 271 A N -1.267 121.542 122.820 -0.017 0.000 2.208 271 A HA 0.509 4.829 4.320 -0.001 0.000 0.209 271 A C 1.917 179.489 177.584 -0.021 0.000 1.161 271 A CA 1.138 53.166 52.037 -0.015 0.000 0.782 271 A CB -0.421 18.573 19.000 -0.010 0.000 0.816 271 A HN 0.975 nan 8.150 nan 0.000 0.477 272 A N -1.804 120.997 122.820 -0.032 0.000 2.308 272 A HA 0.457 4.776 4.320 -0.001 0.000 0.217 272 A C 1.617 179.163 177.584 -0.063 0.000 1.216 272 A CA 0.970 52.973 52.037 -0.056 0.000 0.864 272 A CB -0.540 18.405 19.000 -0.092 0.000 0.902 272 A HN 1.690 nan 8.150 nan 0.000 0.499 273 G N -0.147 108.629 108.800 -0.039 0.000 2.143 273 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.249 273 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.249 273 G C 0.176 175.061 174.900 -0.025 0.000 0.981 273 G CA 0.122 45.204 45.100 -0.029 0.000 0.665 273 G HN 0.559 nan 8.290 nan 0.000 0.528 274 R N 0.552 121.042 120.500 -0.016 0.000 2.408 274 R HA 0.591 4.930 4.340 -0.001 0.000 0.308 274 R C 0.539 176.936 176.300 0.161 0.000 1.210 274 R CA 0.455 56.582 56.100 0.045 0.000 1.115 274 R CB 0.897 31.198 30.300 0.001 0.000 1.127 274 R HN 0.455 nan 8.270 nan 0.000 0.523 275 A N 4.056 126.949 122.820 0.123 0.000 2.295 275 A HA 0.568 4.887 4.320 -0.001 0.000 0.318 275 A C -2.275 175.453 177.584 0.241 0.000 1.134 275 A CA -2.044 50.068 52.037 0.126 0.000 0.827 275 A CB 0.500 19.532 19.000 0.053 0.000 1.136 275 A HN 0.321 nan 8.150 nan 0.000 0.493 276 P HA 0.395 nan 4.420 nan 0.000 0.263 276 P C 0.400 177.816 177.300 0.193 0.000 1.195 276 P CA 1.190 64.489 63.100 0.332 0.000 0.762 276 P CB 0.607 32.445 31.700 0.229 0.000 0.799 277 G N 1.719 110.620 108.800 0.168 0.000 2.324 277 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.293 277 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.293 277 G C -0.504 174.463 174.900 0.112 0.000 1.297 277 G CA -0.611 44.575 45.100 0.144 0.000 0.853 277 G HN 0.251 nan 8.290 nan 0.000 0.535 278 Y N 1.014 121.298 120.300 -0.025 0.000 2.241 278 Y HA -0.075 4.474 4.550 -0.001 0.000 0.286 278 Y C 2.654 178.491 175.900 -0.104 0.000 1.166 278 Y CA 3.368 61.387 58.100 -0.135 0.000 1.203 278 Y CB -0.318 38.001 38.460 -0.236 0.000 0.977 278 Y HN 0.638 nan 8.280 nan 0.000 0.529 279 G N -1.085 107.706 108.800 -0.015 0.000 2.440 279 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 279 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 279 G C 1.818 176.639 174.900 -0.130 0.000 1.154 279 G CA 1.239 46.273 45.100 -0.110 0.000 0.767 279 G HN 0.350 nan 8.290 nan 0.000 0.552 280 V N 1.064 120.929 119.914 -0.082 0.000 2.407 280 V HA -0.127 3.993 4.120 -0.001 0.000 0.248 280 V C 2.787 178.814 176.094 -0.112 0.000 1.055 280 V CA 1.394 63.658 62.300 -0.061 0.000 1.049 280 V CB -0.265 31.511 31.823 -0.079 0.000 0.662 280 V HN 0.424 nan 8.190 nan 0.000 0.455 281 I N -0.444 119.987 120.570 -0.232 0.000 2.226 281 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 281 I C 2.508 178.483 176.117 -0.237 0.000 1.100 281 I CA 1.791 62.914 61.300 -0.295 0.000 1.374 281 I CB -0.759 37.032 38.000 -0.349 0.000 1.057 281 I HN 0.289 nan 8.210 nan 0.000 0.413 282 T N 0.613 114.978 114.554 -0.315 0.000 2.684 282 T HA -0.201 4.149 4.350 -0.001 0.000 0.267 282 T C 1.842 176.491 174.700 -0.085 0.000 1.036 282 T CA 1.677 63.638 62.100 -0.231 0.000 1.148 282 T CB -0.404 68.304 68.868 -0.268 0.000 0.863 282 T HN 0.294 nan 8.240 nan 0.000 0.436 283 N N 1.145 119.814 118.700 -0.052 0.000 2.069 283 N HA -0.055 4.685 4.740 -0.001 0.000 0.191 283 N C 1.841 177.455 175.510 0.173 0.000 1.031 283 N CA 1.274 54.356 53.050 0.053 0.000 0.852 283 N CB -0.481 38.019 38.487 0.022 0.000 1.018 283 N HN 0.404 nan 8.380 nan 0.000 0.423 284 I N 0.038 120.677 120.570 0.114 0.000 2.151 284 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 284 I C 2.227 178.411 176.117 0.112 0.000 1.080 284 I CA 0.857 62.150 61.300 -0.011 0.000 1.339 284 I CB -0.248 37.603 38.000 -0.247 0.000 1.039 284 I HN -0.029 nan 8.210 nan 0.000 0.409 285 V N -0.070 119.913 119.914 0.113 0.000 2.270 285 V HA -0.272 3.848 4.120 -0.001 0.000 0.245 285 V C 1.419 177.568 176.094 0.090 0.000 1.043 285 V CA 2.148 64.523 62.300 0.125 0.000 1.014 285 V CB -0.478 31.363 31.823 0.030 0.000 0.645 285 V HN 0.548 nan 8.190 nan 0.000 0.447 286 N N -1.327 117.418 118.700 0.075 0.000 2.471 286 N HA 0.116 4.856 4.740 -0.001 0.000 0.270 286 N C 1.357 176.921 175.510 0.091 0.000 1.490 286 N CA 0.540 53.645 53.050 0.092 0.000 0.850 286 N CB 0.757 39.297 38.487 0.089 0.000 1.411 286 N HN 0.343 nan 8.380 nan 0.000 0.488 287 G N 0.259 109.113 108.800 0.090 0.000 2.475 287 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.220 287 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.220 287 G C 1.370 176.322 174.900 0.086 0.000 1.125 287 G CA 1.265 46.407 45.100 0.071 0.000 0.755 287 G HN 0.385 nan 8.290 nan 0.000 0.565 288 G N 0.653 109.519 108.800 0.111 0.000 2.469 288 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.219 288 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.219 288 G C 1.707 176.686 174.900 0.132 0.000 1.150 288 G CA 0.858 46.026 45.100 0.115 0.000 0.763 288 G HN 0.446 nan 8.290 nan 0.000 0.561 289 L N -0.846 120.465 121.223 0.146 0.000 2.354 289 L HA 0.205 4.545 4.340 -0.001 0.000 0.212 289 L C 2.608 179.638 176.870 0.266 0.000 1.091 289 L CA 0.543 55.492 54.840 0.181 0.000 0.828 289 L CB 0.040 42.195 42.059 0.160 0.000 0.973 289 L HN 0.269 nan 8.230 nan 0.000 0.461 290 E N -1.418 118.885 120.200 0.172 0.000 2.340 290 E HA 0.072 4.422 4.350 -0.001 0.000 0.198 290 E C 0.323 176.851 176.600 -0.119 0.000 0.961 290 E CA -0.055 56.416 56.400 0.118 0.000 0.905 290 E CB 0.678 30.425 29.700 0.080 0.000 0.884 290 E HN 0.344 nan 8.360 nan 0.000 0.491 291 c N 0.182 118.710 118.600 -0.119 0.000 2.399 291 c HA 0.630 5.200 4.570 -0.001 0.000 0.348 291 c C 1.461 175.421 174.090 -0.217 0.000 1.183 291 c CA 0.033 56.258 56.329 -0.173 0.000 2.023 291 c CB 0.737 43.195 42.510 -0.088 0.000 2.361 291 c HN 0.682 nan 8.230 nan 0.000 0.521 292 G N 1.033 109.741 108.800 -0.153 0.000 2.148 292 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.254 292 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.254 292 G C 0.192 175.096 174.900 0.006 0.000 0.981 292 G CA 0.721 45.788 45.100 -0.056 0.000 0.670 292 G HN 1.168 nan 8.290 nan 0.000 0.528 293 H N -1.292 117.817 119.070 0.066 0.000 2.587 293 H HA 0.503 5.059 4.556 -0.001 0.000 0.245 293 H C 1.095 176.433 175.328 0.016 0.000 1.238 293 H CA -0.192 55.879 56.048 0.038 0.000 0.963 293 H CB -0.047 29.734 29.762 0.031 0.000 1.904 293 H HN 1.546 nan 8.280 nan 0.000 0.584 294 G N 2.028 110.854 108.800 0.044 0.000 2.752 294 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.234 294 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.234 294 G C -2.693 172.040 174.900 -0.277 0.000 1.367 294 G CA -0.811 44.267 45.100 -0.036 0.000 0.879 294 G HN 0.374 nan 8.290 nan 0.000 0.563 295 P HA 0.248 nan 4.420 nan 0.000 0.266 295 P C -0.489 176.537 177.300 -0.458 0.000 1.193 295 P CA 0.498 62.883 63.100 -1.192 0.000 0.770 295 P CB 0.616 31.895 31.700 -0.700 0.000 0.836 296 D N 1.580 121.814 120.400 -0.277 0.000 2.970 296 D HA 0.055 4.694 4.640 -0.001 0.000 0.230 296 D C -0.019 176.363 176.300 0.136 0.000 1.276 296 D CA -0.332 53.706 54.000 0.064 0.000 0.910 296 D CB 1.374 42.282 40.800 0.180 0.000 1.590 296 D HN 0.136 nan 8.370 nan 0.000 0.551 297 D N 2.402 122.876 120.400 0.123 0.000 2.182 297 D HA -0.126 4.514 4.640 -0.001 0.000 0.201 297 D C 1.749 178.167 176.300 0.197 0.000 0.986 297 D CA 0.997 55.085 54.000 0.147 0.000 0.847 297 D CB 0.287 41.163 40.800 0.126 0.000 0.942 297 D HN 0.432 nan 8.370 nan 0.000 0.467 298 R N 0.280 120.901 120.500 0.202 0.000 2.075 298 R HA -0.029 4.310 4.340 -0.001 0.000 0.232 298 R C 2.440 178.777 176.300 0.061 0.000 1.126 298 R CA 0.584 56.815 56.100 0.218 0.000 0.963 298 R CB -0.322 30.114 30.300 0.226 0.000 0.858 298 R HN 0.073 nan 8.270 nan 0.000 0.435 299 V N 1.106 121.087 119.914 0.111 0.000 2.358 299 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 299 V C 2.422 178.593 176.094 0.129 0.000 1.047 299 V CA 1.938 64.289 62.300 0.084 0.000 1.035 299 V CB -0.708 31.230 31.823 0.190 0.000 0.658 299 V HN 0.400 nan 8.190 nan 0.000 0.452 300 A N 0.360 123.308 122.820 0.213 0.000 1.972 300 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 300 A C 2.212 179.885 177.584 0.147 0.000 1.169 300 A CA 1.996 54.149 52.037 0.193 0.000 0.635 300 A CB -0.742 18.383 19.000 0.208 0.000 0.810 300 A HN 0.609 nan 8.150 nan 0.000 0.446 301 N N -0.087 118.743 118.700 0.217 0.000 2.216 301 N HA -0.138 4.602 4.740 -0.001 0.000 0.183 301 N C 1.880 177.573 175.510 0.306 0.000 1.017 301 N CA 1.058 54.323 53.050 0.357 0.000 0.861 301 N CB -0.235 38.566 38.487 0.524 0.000 0.986 301 N HN 0.519 nan 8.380 nan 0.000 0.428 302 R N 0.317 120.909 120.500 0.154 0.000 2.117 302 R HA -0.060 4.279 4.340 -0.001 0.000 0.243 302 R C 2.312 178.808 176.300 0.326 0.000 1.143 302 R CA 1.312 57.544 56.100 0.220 0.000 0.968 302 R CB -0.182 30.129 30.300 0.020 0.000 0.863 302 R HN 0.343 nan 8.270 nan 0.000 0.444 303 I N -0.512 120.158 120.570 0.167 0.000 2.333 303 I HA -0.094 4.076 4.170 -0.001 0.000 0.246 303 I C 2.562 178.526 176.117 -0.255 0.000 1.106 303 I CA 1.046 62.370 61.300 0.040 0.000 1.411 303 I CB -0.623 37.407 38.000 0.051 0.000 1.082 303 I HN 0.283 nan 8.210 nan 0.000 0.420 304 G N 1.111 109.561 108.800 -0.584 0.000 2.476 304 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 304 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 304 G C 1.525 175.676 174.900 -1.248 0.000 1.164 304 G CA 0.767 44.973 45.100 -1.490 0.000 0.768 304 G HN 0.176 nan 8.290 nan 0.000 0.560 305 F N -0.383 119.118 119.950 -0.748 0.000 2.095 305 F HA -0.059 4.467 4.527 -0.001 0.000 0.298 305 F C 2.402 177.782 175.800 -0.700 0.000 1.104 305 F CA 1.274 58.927 58.000 -0.578 0.000 1.232 305 F CB -0.779 38.076 39.000 -0.242 0.000 0.987 305 F HN 0.226 nan 8.300 nan 0.000 0.475 306 Y N 0.870 120.975 120.300 -0.325 0.000 2.163 306 Y HA -0.219 4.331 4.550 -0.001 0.000 0.288 306 Y C 2.404 178.161 175.900 -0.238 0.000 1.136 306 Y CA 1.718 59.635 58.100 -0.305 0.000 1.147 306 Y CB -0.904 37.101 38.460 -0.758 0.000 0.987 306 Y HN 0.138 nan 8.280 nan 0.000 0.509 307 Q N -0.081 119.479 119.800 -0.399 0.000 2.061 307 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 307 Q C 2.447 178.309 176.000 -0.230 0.000 0.984 307 Q CA 1.982 57.569 55.803 -0.359 0.000 0.846 307 Q CB -0.322 28.243 28.738 -0.289 0.000 0.902 307 Q HN 0.450 nan 8.270 nan 0.000 0.421 308 R N -0.336 120.018 120.500 -0.244 0.000 2.096 308 R HA -0.220 4.120 4.340 -0.001 0.000 0.240 308 R C 1.903 178.244 176.300 0.068 0.000 1.139 308 R CA 1.731 57.772 56.100 -0.099 0.000 0.952 308 R CB -0.154 30.086 30.300 -0.100 0.000 0.854 308 R HN 0.266 nan 8.270 nan 0.000 0.436 309 Y N 0.024 120.343 120.300 0.032 0.000 2.184 309 Y HA -0.153 4.397 4.550 -0.001 0.000 0.290 309 Y C 2.679 178.674 175.900 0.159 0.000 1.129 309 Y CA 0.201 58.364 58.100 0.104 0.000 1.144 309 Y CB -1.151 37.450 38.460 0.235 0.000 0.995 309 Y HN 0.167 nan 8.280 nan 0.000 0.513 310 C N 0.099 119.501 119.300 0.169 0.000 2.385 310 C HA -0.221 4.239 4.460 -0.001 0.000 0.275 310 C C 3.080 178.122 174.990 0.087 0.000 1.207 310 C CA 1.443 60.498 59.018 0.060 0.000 1.760 310 C CB -1.567 26.000 27.740 -0.288 0.000 2.051 310 C HN 0.754 nan 8.230 nan 0.000 0.467 311 G N 0.329 109.135 108.800 0.011 0.000 2.529 311 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.219 311 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.219 311 G C 1.861 176.775 174.900 0.023 0.000 1.177 311 G CA 1.324 46.428 45.100 0.007 0.000 0.773 311 G HN 0.684 nan 8.290 nan 0.000 0.573 312 A N -0.438 122.390 122.820 0.012 0.000 2.070 312 A HA 0.186 4.506 4.320 -0.001 0.000 0.220 312 A C 2.093 179.579 177.584 -0.164 0.000 1.159 312 A CA 1.232 53.214 52.037 -0.091 0.000 0.656 312 A CB -0.405 18.508 19.000 -0.145 0.000 0.800 312 A HN 0.318 nan 8.150 nan 0.000 0.453 313 F N -1.069 118.887 119.950 0.011 0.000 2.473 313 F HA 0.298 4.824 4.527 -0.001 0.000 0.294 313 F C 1.939 177.738 175.800 -0.002 0.000 1.103 313 F CA 0.866 58.870 58.000 0.007 0.000 1.442 313 F CB 0.046 39.056 39.000 0.017 0.000 1.097 313 F HN 0.374 nan 8.300 nan 0.000 0.547 314 G N 1.235 110.127 108.800 0.154 0.000 2.141 314 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.195 314 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.195 314 G C 0.073 175.013 174.900 0.067 0.000 1.012 314 G CA 0.100 45.250 45.100 0.082 0.000 0.696 314 G HN 0.455 nan 8.290 nan 0.000 0.508 315 I N -2.235 118.376 120.570 0.068 0.000 2.892 315 I HA 0.903 5.072 4.170 -0.001 0.000 0.306 315 I C 0.720 176.828 176.117 -0.015 0.000 1.078 315 I CA -1.012 60.305 61.300 0.028 0.000 1.032 315 I CB 1.786 39.800 38.000 0.024 0.000 1.229 315 I HN 0.207 nan 8.210 nan 0.000 0.435 316 G N 1.223 110.009 108.800 -0.023 0.000 2.634 316 G HA2 0.362 4.321 3.960 -0.001 0.000 0.255 316 G HA3 0.362 4.321 3.960 -0.001 0.000 0.255 316 G C 0.740 175.589 174.900 -0.085 0.000 1.205 316 G CA 0.199 45.270 45.100 -0.047 0.000 0.884 316 G HN 0.916 nan 8.290 nan 0.000 0.549 317 T N -2.841 111.643 114.554 -0.116 0.000 3.044 317 T HA 0.443 4.792 4.350 -0.001 0.000 0.250 317 T C 1.418 176.163 174.700 0.076 0.000 1.081 317 T CA 1.059 63.053 62.100 -0.175 0.000 1.040 317 T CB -0.322 68.369 68.868 -0.295 0.000 0.962 317 T HN 2.268 nan 8.240 nan 0.000 0.506 318 G N 0.142 108.974 108.800 0.052 0.000 2.698 318 G HA2 0.267 4.227 3.960 -0.001 0.000 0.233 318 G HA3 0.267 4.227 3.960 -0.001 0.000 0.233 318 G C 0.063 175.012 174.900 0.081 0.000 1.352 318 G CA -0.433 44.717 45.100 0.083 0.000 0.879 318 G HN 1.084 nan 8.290 nan 0.000 0.567 319 G N -2.100 106.751 108.800 0.085 0.000 3.209 319 G HA2 0.622 4.582 3.960 -0.001 0.000 0.236 319 G HA3 0.622 4.582 3.960 -0.001 0.000 0.236 319 G C 0.265 175.216 174.900 0.085 0.000 1.329 319 G CA 0.549 45.691 45.100 0.070 0.000 1.015 319 G HN 1.749 nan 8.290 nan 0.000 0.571 320 N N -0.381 118.353 118.700 0.056 0.000 2.705 320 N HA -0.133 4.607 4.740 -0.001 0.000 0.255 320 N C 1.282 176.825 175.510 0.054 0.000 1.008 320 N CA 0.538 53.614 53.050 0.042 0.000 0.742 320 N CB -0.871 37.649 38.487 0.054 0.000 0.906 320 N HN 0.442 nan 8.380 nan 0.000 0.541 321 L N -0.923 120.333 121.223 0.056 0.000 2.395 321 L HA -0.062 4.277 4.340 -0.001 0.000 0.218 321 L C 1.069 177.952 176.870 0.021 0.000 1.130 321 L CA 0.872 55.782 54.840 0.117 0.000 0.826 321 L CB -0.217 41.910 42.059 0.113 0.000 0.941 321 L HN 0.359 nan 8.230 nan 0.000 0.451 322 D N -1.735 118.561 120.400 -0.173 0.000 2.449 322 D HA 0.271 4.911 4.640 -0.001 0.000 0.250 322 D C 0.223 176.300 176.300 -0.372 0.000 1.050 322 D CA -0.750 52.967 54.000 -0.471 0.000 1.024 322 D CB 1.479 41.593 40.800 -1.142 0.000 1.218 322 D HN 0.088 nan 8.370 nan 0.000 0.566 323 c N -0.716 117.635 118.600 -0.415 0.000 2.969 323 c HA 0.414 4.983 4.570 -0.001 0.000 0.260 323 c C 0.804 174.831 174.090 -0.106 0.000 1.618 323 c CA -0.778 55.427 56.329 -0.207 0.000 1.774 323 c CB -1.877 40.542 42.510 -0.152 0.000 3.063 323 c HN 0.568 nan 8.230 nan 0.000 0.506 324 Y N 2.089 122.347 120.300 -0.071 0.000 2.256 324 Y HA -0.014 4.536 4.550 -0.001 0.000 0.288 324 Y C 1.791 177.645 175.900 -0.076 0.000 1.155 324 Y CA 1.236 59.284 58.100 -0.087 0.000 1.203 324 Y CB -0.492 37.945 38.460 -0.038 0.000 0.980 324 Y HN 0.488 nan 8.280 nan 0.000 0.530 325 N N -0.007 118.742 118.700 0.081 0.000 2.282 325 N HA 0.079 4.819 4.740 -0.001 0.000 0.240 325 N C -0.545 174.959 175.510 -0.011 0.000 1.182 325 N CA 0.068 53.141 53.050 0.038 0.000 0.874 325 N CB 0.427 38.943 38.487 0.049 0.000 1.126 325 N HN 0.416 nan 8.380 nan 0.000 0.516 326 Q N 0.555 120.329 119.800 -0.044 0.000 2.282 326 Q HA 0.309 4.649 4.340 -0.001 0.000 0.260 326 Q C -0.002 175.942 176.000 -0.093 0.000 0.964 326 Q CA -0.645 55.106 55.803 -0.087 0.000 0.880 326 Q CB 2.459 31.118 28.738 -0.131 0.000 1.286 326 Q HN 0.063 nan 8.270 nan 0.000 0.445 327 R N 2.995 123.432 120.500 -0.105 0.000 2.489 327 R HA 0.168 4.508 4.340 -0.001 0.000 0.287 327 R C -2.313 173.893 176.300 -0.156 0.000 1.053 327 R CA -1.390 54.654 56.100 -0.094 0.000 1.036 327 R CB 0.227 30.483 30.300 -0.074 0.000 0.966 327 R HN 0.308 nan 8.270 nan 0.000 0.432 328 P HA -0.099 nan 4.420 nan 0.000 0.264 328 P C -0.041 177.219 177.300 -0.067 0.000 1.179 328 P CA 0.351 63.417 63.100 -0.058 0.000 0.763 328 P CB 0.240 31.956 31.700 0.027 0.000 0.806 329 F N 0.496 120.444 119.950 -0.003 0.000 2.269 329 F HA -0.143 4.384 4.527 -0.001 0.000 0.301 329 F C 1.776 177.578 175.800 0.003 0.000 1.082 329 F CA 1.397 59.392 58.000 -0.008 0.000 1.360 329 F CB -0.445 38.532 39.000 -0.039 0.000 1.041 329 F HN 0.367 nan 8.300 nan 0.000 0.512 330 N N 0.000 118.808 118.700 0.180 0.000 1.763 330 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 330 N CA 0.000 53.122 53.050 0.120 0.000 0.885 330 N CB 0.000 38.553 38.487 0.110 0.000 1.341 330 N HN 0.000 nan 8.380 nan 0.000 0.667