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 1y2e_1_A DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIP 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.699 174.700 -0.002 0.000 1.109 86 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 86 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 87 E N 0.104 120.303 120.200 -0.002 0.000 2.150 87 E HA -0.209 4.178 4.350 0.061 0.000 0.193 87 E C 1.853 178.451 176.600 -0.002 0.000 0.985 87 E CA 1.469 57.868 56.400 -0.002 0.000 0.814 87 E CB 0.038 29.737 29.700 -0.003 0.000 0.752 87 E HN 0.630 nan 8.360 nan 0.000 0.466 88 Q N 0.449 120.247 119.800 -0.003 0.000 2.084 88 Q HA -0.195 4.181 4.340 0.061 0.000 0.202 88 Q C 1.784 177.783 176.000 -0.002 0.000 0.978 88 Q CA 1.758 57.559 55.803 -0.003 0.000 0.844 88 Q CB 0.097 28.832 28.738 -0.005 0.000 0.898 88 Q HN 0.297 nan 8.270 nan 0.000 0.426 89 E N 0.108 120.307 120.200 -0.002 0.000 2.150 89 E HA -0.178 4.208 4.350 0.061 0.000 0.193 89 E C 1.554 178.153 176.600 -0.002 0.000 0.985 89 E CA 1.148 57.548 56.400 -0.001 0.000 0.814 89 E CB 0.048 29.748 29.700 0.001 0.000 0.752 89 E HN 0.368 nan 8.360 nan 0.000 0.466 90 D N -0.113 120.286 120.400 -0.002 0.000 2.117 90 D HA -0.100 4.576 4.640 0.061 0.000 0.198 90 D C 1.876 178.174 176.300 -0.002 0.000 0.982 90 D CA 0.610 54.609 54.000 -0.002 0.000 0.828 90 D CB 0.133 40.932 40.800 -0.001 0.000 0.967 90 D HN -0.053 nan 8.370 nan 0.000 0.464 91 V N 0.709 120.623 119.914 -0.001 0.000 2.515 91 V HA -0.161 3.995 4.120 0.061 0.000 0.250 91 V C 2.328 178.422 176.094 0.001 0.000 1.058 91 V CA 0.893 63.194 62.300 0.002 0.000 1.064 91 V CB -0.318 31.508 31.823 0.005 0.000 0.675 91 V HN 0.207 nan 8.190 nan 0.000 0.461 92 L N 1.219 122.441 121.223 -0.002 0.000 2.017 92 L HA -0.054 4.322 4.340 0.061 0.000 0.208 92 L C 2.444 179.307 176.870 -0.012 0.000 1.073 92 L CA 2.422 57.258 54.840 -0.006 0.000 0.745 92 L CB -0.946 41.109 42.059 -0.006 0.000 0.894 92 L HN 0.205 nan 8.230 nan 0.000 0.432 93 A N -0.737 122.076 122.820 -0.011 0.000 1.972 93 A HA -0.228 4.128 4.320 0.061 0.000 0.219 93 A C 2.312 179.885 177.584 -0.019 0.000 1.169 93 A CA 1.822 53.850 52.037 -0.016 0.000 0.635 93 A CB -0.561 18.432 19.000 -0.012 0.000 0.810 93 A HN 0.456 nan 8.150 nan 0.000 0.446 94 K N 0.214 120.605 120.400 -0.015 0.000 2.062 94 K HA -0.076 4.281 4.320 0.061 0.000 0.205 94 K C 1.762 178.344 176.600 -0.031 0.000 1.051 94 K CA 1.554 57.831 56.287 -0.017 0.000 0.941 94 K CB -0.157 32.338 32.500 -0.009 0.000 0.719 94 K HN 0.391 nan 8.250 nan 0.000 0.440 95 E N 0.482 120.664 120.200 -0.029 0.000 2.106 95 E HA -0.115 4.271 4.350 0.061 0.000 0.192 95 E C 1.980 178.541 176.600 -0.065 0.000 0.984 95 E CA 0.914 57.283 56.400 -0.052 0.000 0.806 95 E CB -0.131 29.559 29.700 -0.017 0.000 0.750 95 E HN 0.345 nan 8.360 nan 0.000 0.458 96 L N 1.085 122.280 121.223 -0.046 0.000 2.362 96 L HA -0.121 4.255 4.340 0.061 0.000 0.219 96 L C 2.083 178.928 176.870 -0.042 0.000 1.134 96 L CA 0.701 55.514 54.840 -0.046 0.000 0.807 96 L CB -0.305 41.728 42.059 -0.042 0.000 0.927 96 L HN 0.083 nan 8.230 nan 0.000 0.447 97 E N 0.009 120.186 120.200 -0.039 0.000 2.333 97 E HA -0.194 4.192 4.350 0.061 0.000 0.198 97 E C 0.521 177.106 176.600 -0.025 0.000 1.007 97 E CA 0.799 57.183 56.400 -0.027 0.000 0.845 97 E CB -0.056 29.630 29.700 -0.025 0.000 0.766 97 E HN 0.497 nan 8.360 nan 0.000 0.507 98 D N 0.393 120.764 120.400 -0.048 0.000 2.336 98 D HA -0.017 4.660 4.640 0.061 0.000 0.228 98 D C 1.383 177.677 176.300 -0.010 0.000 1.120 98 D CA 0.026 53.998 54.000 -0.047 0.000 0.839 98 D CB 0.497 41.222 40.800 -0.125 0.000 0.932 98 D HN -0.042 nan 8.370 nan 0.000 0.509 99 V N 0.959 120.876 119.914 0.005 0.000 2.720 99 V HA -0.195 3.961 4.120 0.061 0.000 0.256 99 V C 1.076 177.264 176.094 0.156 0.000 1.082 99 V CA 1.448 63.766 62.300 0.029 0.000 1.101 99 V CB -0.156 31.648 31.823 -0.032 0.000 0.693 99 V HN 0.180 nan 8.190 nan 0.000 0.479 100 N N 0.179 118.980 118.700 0.167 0.000 2.322 100 N HA 0.108 4.884 4.740 0.061 0.000 0.194 100 N C 0.177 175.778 175.510 0.152 0.000 1.126 100 N CA 0.291 53.465 53.050 0.208 0.000 0.845 100 N CB 0.186 38.765 38.487 0.154 0.000 0.976 100 N HN 0.542 nan 8.380 nan 0.000 0.475 101 K N -0.308 120.171 120.400 0.132 0.000 2.207 101 K HA 0.198 4.554 4.320 0.061 0.000 0.255 101 K C -0.630 176.090 176.600 0.201 0.000 0.941 101 K CA -0.695 55.677 56.287 0.142 0.000 0.825 101 K CB 1.905 34.450 32.500 0.075 0.000 1.119 101 K HN 0.072 nan 8.250 nan 0.000 0.430 102 W N 2.279 123.583 121.300 0.008 0.000 2.356 102 W HA 0.152 4.856 4.660 0.073 0.000 0.311 102 W C 0.349 176.874 176.519 0.010 0.000 1.328 102 W CA 0.968 58.314 57.345 0.001 0.000 1.251 102 W CB 0.714 30.160 29.460 -0.023 0.000 1.280 102 W HN 0.976 nan 8.180 nan 0.000 0.524 103 G N 4.387 113.117 108.800 -0.117 0.000 2.143 103 G HA2 -0.270 3.726 3.960 0.061 0.000 0.175 103 G HA3 -0.270 3.726 3.960 0.061 0.000 0.175 103 G C -0.520 174.395 174.900 0.024 0.000 1.004 103 G CA -0.320 44.761 45.100 -0.032 0.000 0.671 103 G HN 0.574 nan 8.290 nan 0.000 0.512 104 L N 1.478 122.676 121.223 -0.041 0.000 2.543 104 L HA 0.330 4.706 4.340 0.061 0.000 0.285 104 L C 0.950 177.851 176.870 0.052 0.000 1.236 104 L CA 0.279 55.084 54.840 -0.059 0.000 0.871 104 L CB 0.004 42.023 42.059 -0.067 0.000 1.121 104 L HN 0.359 nan 8.230 nan 0.000 0.501 105 H N 4.526 123.575 119.070 -0.036 0.000 2.998 105 H HA 0.047 4.605 4.556 0.004 0.000 0.241 105 H C 1.137 176.426 175.328 -0.066 0.000 1.852 105 H CA -0.221 55.812 56.048 -0.026 0.000 1.419 105 H CB 0.480 30.236 29.762 -0.011 0.000 1.793 105 H HN 0.654 nan 8.280 nan 0.000 0.553 106 V N 2.048 121.940 119.914 -0.037 0.000 2.515 106 V HA -0.261 3.895 4.120 0.061 0.000 0.250 106 V C 1.411 177.334 176.094 -0.285 0.000 1.058 106 V CA 1.697 63.877 62.300 -0.199 0.000 1.064 106 V CB -0.467 31.188 31.823 -0.280 0.000 0.675 106 V HN 0.525 nan 8.190 nan 0.000 0.461 107 F N 0.283 120.163 119.950 -0.116 0.000 2.163 107 F HA -0.006 4.550 4.527 0.048 0.000 0.297 107 F C 2.541 178.276 175.800 -0.109 0.000 1.094 107 F CA 1.741 59.638 58.000 -0.171 0.000 1.290 107 F CB -0.740 38.102 39.000 -0.263 0.000 1.017 107 F HN 0.111 nan 8.300 nan 0.000 0.483 108 R N 1.122 121.680 120.500 0.097 0.000 2.081 108 R HA -0.109 4.267 4.340 0.061 0.000 0.235 108 R C 2.009 178.324 176.300 0.025 0.000 1.131 108 R CA 1.515 57.646 56.100 0.052 0.000 0.960 108 R CB -1.120 29.223 30.300 0.073 0.000 0.856 108 R HN 0.320 nan 8.270 nan 0.000 0.436 109 I N 0.365 120.941 120.570 0.010 0.000 2.208 109 I HA -0.274 3.932 4.170 0.061 0.000 0.245 109 I C 2.271 178.369 176.117 -0.032 0.000 1.097 109 I CA 1.479 62.768 61.300 -0.018 0.000 1.363 109 I CB -0.379 37.597 38.000 -0.040 0.000 1.051 109 I HN 0.274 nan 8.210 nan 0.000 0.413 110 A N 0.393 123.186 122.820 -0.045 0.000 1.883 110 A HA -0.249 4.107 4.320 0.061 0.000 0.217 110 A C 2.213 179.783 177.584 -0.023 0.000 1.186 110 A CA 1.898 53.907 52.037 -0.045 0.000 0.624 110 A CB -0.624 18.344 19.000 -0.053 0.000 0.822 110 A HN 0.467 nan 8.150 nan 0.000 0.444 111 E N -0.124 120.071 120.200 -0.008 0.000 2.031 111 E HA -0.147 4.240 4.350 0.061 0.000 0.193 111 E C 1.913 178.506 176.600 -0.011 0.000 0.994 111 E CA 1.304 57.699 56.400 -0.009 0.000 0.800 111 E CB -0.338 29.358 29.700 -0.006 0.000 0.752 111 E HN 0.618 nan 8.360 nan 0.000 0.447 112 L N 1.012 122.230 121.223 -0.008 0.000 2.275 112 L HA -0.094 4.283 4.340 0.061 0.000 0.215 112 L C 2.267 179.130 176.870 -0.011 0.000 1.119 112 L CA 0.982 55.817 54.840 -0.008 0.000 0.790 112 L CB -0.274 41.783 42.059 -0.003 0.000 0.919 112 L HN 0.151 nan 8.230 nan 0.000 0.443 113 S N -0.920 114.770 115.700 -0.016 0.000 2.577 113 S HA 0.243 4.749 4.470 0.061 0.000 0.219 113 S C 1.300 175.889 174.600 -0.019 0.000 0.962 113 S CA 0.176 58.365 58.200 -0.018 0.000 0.921 113 S CB 0.377 63.563 63.200 -0.023 0.000 0.789 113 S HN 0.464 nan 8.310 nan 0.000 0.497 114 G N 2.091 110.880 108.800 -0.018 0.000 2.256 114 G HA2 -0.315 3.681 3.960 0.061 0.000 0.272 114 G HA3 -0.315 3.681 3.960 0.061 0.000 0.272 114 G C 0.183 175.069 174.900 -0.022 0.000 1.076 114 G CA -0.027 45.062 45.100 -0.018 0.000 0.882 114 G HN 0.882 nan 8.290 nan 0.000 0.497 115 N N -1.467 117.218 118.700 -0.024 0.000 2.758 115 N HA -0.180 4.596 4.740 0.061 0.000 0.248 115 N C 0.809 176.295 175.510 -0.039 0.000 1.076 115 N CA 1.451 54.484 53.050 -0.029 0.000 0.696 115 N CB -0.306 38.169 38.487 -0.021 0.000 0.979 115 N HN 0.665 nan 8.380 nan 0.000 0.550 116 R N -0.440 120.034 120.500 -0.044 0.000 2.816 116 R HA 0.263 4.639 4.340 0.061 0.000 0.382 116 R C -1.715 174.547 176.300 -0.065 0.000 1.140 116 R CA -1.039 55.029 56.100 -0.053 0.000 1.050 116 R CB 0.580 30.855 30.300 -0.042 0.000 1.396 116 R HN 0.328 nan 8.270 nan 0.000 0.583 117 P HA -0.145 nan 4.420 nan 0.000 0.218 117 P C 1.362 178.596 177.300 -0.109 0.000 1.149 117 P CA 0.581 63.624 63.100 -0.096 0.000 0.817 117 P CB 0.416 32.042 31.700 -0.122 0.000 0.785 118 L N -0.175 120.968 121.223 -0.134 0.000 2.072 118 L HA -0.033 4.343 4.340 0.061 0.000 0.205 118 L C 2.249 179.056 176.870 -0.104 0.000 1.079 118 L CA 2.167 56.918 54.840 -0.148 0.000 0.752 118 L CB -1.715 40.218 42.059 -0.209 0.000 0.906 118 L HN -0.101 nan 8.230 nan 0.000 0.436 119 T N -0.669 113.830 114.554 -0.091 0.000 2.708 119 T HA -0.155 4.232 4.350 0.061 0.000 0.266 119 T C 1.907 176.588 174.700 -0.032 0.000 1.037 119 T CA 2.042 64.096 62.100 -0.076 0.000 1.146 119 T CB -0.434 68.389 68.868 -0.074 0.000 0.865 119 T HN 0.390 nan 8.240 nan 0.000 0.435 120 V N -0.350 119.552 119.914 -0.020 0.000 2.591 120 V HA 0.077 4.233 4.120 0.061 0.000 0.249 120 V C 2.174 178.272 176.094 0.007 0.000 1.053 120 V CA 1.168 63.480 62.300 0.021 0.000 1.068 120 V CB -0.885 30.940 31.823 0.004 0.000 0.689 120 V HN 0.453 nan 8.190 nan 0.000 0.462 121 I N -0.643 119.909 120.570 -0.030 0.000 2.353 121 I HA -0.097 4.110 4.170 0.061 0.000 0.248 121 I C 2.796 178.900 176.117 -0.021 0.000 1.119 121 I CA 1.393 62.666 61.300 -0.045 0.000 1.417 121 I CB -0.239 37.719 38.000 -0.071 0.000 1.078 121 I HN 0.232 nan 8.210 nan 0.000 0.421 122 M N -0.231 119.361 119.600 -0.013 0.000 2.132 122 M HA -0.225 4.291 4.480 0.061 0.000 0.263 122 M C 2.495 178.821 176.300 0.043 0.000 1.065 122 M CA 1.811 57.115 55.300 0.006 0.000 1.122 122 M CB -1.328 31.211 32.600 -0.102 0.000 1.365 122 M HN 0.276 nan 8.290 nan 0.000 0.411 123 H N 0.501 119.509 119.070 -0.102 0.000 2.319 123 H HA -0.087 4.506 4.556 0.061 0.000 0.299 123 H C 1.736 177.085 175.328 0.034 0.000 1.092 123 H CA 2.383 58.396 56.048 -0.059 0.000 1.302 123 H CB -0.397 29.329 29.762 -0.060 0.000 1.373 123 H HN 0.260 nan 8.280 nan 0.000 0.497 124 T N 0.649 115.173 114.554 -0.050 0.000 2.746 124 T HA -0.103 4.283 4.350 0.061 0.000 0.267 124 T C 2.373 177.037 174.700 -0.059 0.000 1.039 124 T CA 1.592 63.619 62.100 -0.121 0.000 1.142 124 T CB -0.281 68.531 68.868 -0.094 0.000 0.866 124 T HN 0.270 nan 8.240 nan 0.000 0.444 125 I N -0.052 120.506 120.570 -0.021 0.000 2.252 125 I HA -0.096 4.110 4.170 0.061 0.000 0.245 125 I C 1.971 178.166 176.117 0.129 0.000 1.102 125 I CA 1.109 62.365 61.300 -0.075 0.000 1.385 125 I CB -0.284 37.629 38.000 -0.145 0.000 1.064 125 I HN 0.123 nan 8.210 nan 0.000 0.414 126 F N 0.955 120.911 119.950 0.010 0.000 2.171 126 F HA -0.225 4.335 4.527 0.056 0.000 0.300 126 F C 2.685 178.516 175.800 0.053 0.000 1.090 126 F CA 1.306 59.353 58.000 0.078 0.000 1.293 126 F CB -0.620 38.462 39.000 0.136 0.000 1.013 126 F HN 0.112 nan 8.300 nan 0.000 0.486 127 Q N -0.189 119.708 119.800 0.163 0.000 2.083 127 Q HA -0.206 4.170 4.340 0.061 0.000 0.198 127 Q C 2.174 178.196 176.000 0.036 0.000 0.969 127 Q CA 1.477 57.313 55.803 0.055 0.000 0.838 127 Q CB -0.566 28.132 28.738 -0.066 0.000 0.900 127 Q HN 0.428 nan 8.270 nan 0.000 0.436 128 E N 1.308 121.525 120.200 0.029 0.000 2.077 128 E HA -0.147 4.239 4.350 0.061 0.000 0.193 128 E C 1.516 178.157 176.600 0.069 0.000 0.989 128 E CA 1.207 57.634 56.400 0.044 0.000 0.800 128 E CB 0.072 29.798 29.700 0.045 0.000 0.746 128 E HN 0.159 nan 8.360 nan 0.000 0.452 129 R N -0.041 120.501 120.500 0.071 0.000 2.310 129 R HA 0.033 4.410 4.340 0.061 0.000 0.202 129 R C 0.079 176.389 176.300 0.017 0.000 0.933 129 R CA 0.675 56.809 56.100 0.057 0.000 1.054 129 R CB 0.137 30.468 30.300 0.052 0.000 0.985 129 R HN 0.130 nan 8.270 nan 0.000 0.489 130 D N 0.180 120.594 120.400 0.023 0.000 2.945 130 D HA -0.174 4.502 4.640 0.061 0.000 0.225 130 D C 0.505 176.804 176.300 -0.002 0.000 1.158 130 D CA 0.445 54.453 54.000 0.013 0.000 0.805 130 D CB -1.137 39.660 40.800 -0.006 0.000 1.098 130 D HN 0.249 nan 8.370 nan 0.000 0.426 131 L N -0.635 120.590 121.223 0.003 0.000 2.275 131 L HA -0.091 4.285 4.340 0.061 0.000 0.215 131 L C 2.371 179.332 176.870 0.152 0.000 1.119 131 L CA 0.527 55.371 54.840 0.008 0.000 0.790 131 L CB -0.163 41.726 42.059 -0.284 0.000 0.919 131 L HN 0.177 nan 8.230 nan 0.000 0.443 132 L N -0.597 120.738 121.223 0.185 0.000 2.044 132 L HA -0.146 4.231 4.340 0.061 0.000 0.205 132 L C 2.529 179.471 176.870 0.119 0.000 1.075 132 L CA 1.527 56.492 54.840 0.208 0.000 0.747 132 L CB -0.490 41.691 42.059 0.204 0.000 0.903 132 L HN 0.076 nan 8.230 nan 0.000 0.435 133 K N -0.936 119.500 120.400 0.059 0.000 2.103 133 K HA -0.063 4.293 4.320 0.061 0.000 0.204 133 K C 2.086 178.655 176.600 -0.051 0.000 1.052 133 K CA 1.615 57.910 56.287 0.013 0.000 0.945 133 K CB -0.403 32.096 32.500 -0.000 0.000 0.722 133 K HN 0.272 nan 8.250 nan 0.000 0.443 134 T N 0.852 115.324 114.554 -0.137 0.000 2.746 134 T HA -0.089 4.297 4.350 0.061 0.000 0.267 134 T C 1.083 175.494 174.700 -0.481 0.000 1.039 134 T CA 1.266 63.142 62.100 -0.374 0.000 1.142 134 T CB -0.122 68.399 68.868 -0.579 0.000 0.866 134 T HN 0.078 nan 8.240 nan 0.000 0.444 135 F N 0.917 120.893 119.950 0.044 0.000 2.639 135 F HA 0.406 4.969 4.527 0.059 0.000 0.302 135 F C 0.714 176.554 175.800 0.066 0.000 1.097 135 F CA -0.796 57.241 58.000 0.061 0.000 1.294 135 F CB -0.369 38.685 39.000 0.090 0.000 1.027 135 F HN -0.066 nan 8.300 nan 0.000 0.550 136 K N 1.133 121.626 120.400 0.154 0.000 3.278 136 K HA -0.210 4.146 4.320 0.061 0.000 0.270 136 K C -0.444 176.232 176.600 0.127 0.000 0.955 136 K CA 0.323 56.678 56.287 0.114 0.000 0.723 136 K CB -1.818 30.735 32.500 0.088 0.000 1.382 136 K HN 0.345 nan 8.250 nan 0.000 0.461 137 I N 1.591 122.252 120.570 0.152 0.000 2.301 137 I HA 0.153 4.360 4.170 0.061 0.000 0.292 137 I C -1.836 174.333 176.117 0.086 0.000 1.046 137 I CA -2.415 58.958 61.300 0.121 0.000 1.282 137 I CB 0.521 38.628 38.000 0.178 0.000 1.409 137 I HN -0.097 nan 8.210 nan 0.000 0.484 138 P HA -0.034 nan 4.420 nan 0.000 0.267 138 P C 0.866 178.180 177.300 0.023 0.000 1.205 138 P CA 0.044 63.165 63.100 0.034 0.000 0.765 138 P CB 1.101 32.812 31.700 0.018 0.000 0.828 139 V N 3.356 123.287 119.914 0.029 0.000 2.407 139 V HA -0.228 3.928 4.120 0.061 0.000 0.248 139 V C 1.769 177.830 176.094 -0.056 0.000 1.055 139 V CA 2.563 64.866 62.300 0.005 0.000 1.049 139 V CB -0.855 30.994 31.823 0.043 0.000 0.662 139 V HN 0.668 nan 8.190 nan 0.000 0.455 140 D N -1.648 118.732 120.400 -0.034 0.000 2.144 140 D HA -0.184 4.492 4.640 0.061 0.000 0.199 140 D C 1.929 178.203 176.300 -0.044 0.000 0.984 140 D CA 1.837 55.811 54.000 -0.044 0.000 0.834 140 D CB -0.773 40.014 40.800 -0.022 0.000 0.955 140 D HN 0.458 nan 8.370 nan 0.000 0.465 141 T N 1.053 115.588 114.554 -0.031 0.000 2.746 141 T HA -0.108 4.279 4.350 0.061 0.000 0.267 141 T C 1.885 176.560 174.700 -0.041 0.000 1.039 141 T CA 0.946 63.029 62.100 -0.029 0.000 1.142 141 T CB -0.342 68.507 68.868 -0.032 0.000 0.866 141 T HN 0.067 nan 8.240 nan 0.000 0.444 142 L N 1.387 122.567 121.223 -0.072 0.000 1.994 142 L HA -0.043 4.333 4.340 0.061 0.000 0.208 142 L C 2.072 178.873 176.870 -0.114 0.000 1.071 142 L CA 1.637 56.410 54.840 -0.112 0.000 0.745 142 L CB -0.841 41.128 42.059 -0.150 0.000 0.892 142 L HN 0.131 nan 8.230 nan 0.000 0.431 143 I N -0.409 120.061 120.570 -0.168 0.000 2.208 143 I HA -0.276 3.930 4.170 0.061 0.000 0.245 143 I C 2.406 178.468 176.117 -0.093 0.000 1.097 143 I CA 1.733 62.928 61.300 -0.175 0.000 1.363 143 I CB -2.017 35.861 38.000 -0.204 0.000 1.051 143 I HN 0.315 nan 8.210 nan 0.000 0.413 144 T N 0.190 114.714 114.554 -0.051 0.000 2.746 144 T HA -0.233 4.153 4.350 0.061 0.000 0.267 144 T C 1.874 176.576 174.700 0.004 0.000 1.039 144 T CA 1.512 63.600 62.100 -0.019 0.000 1.142 144 T CB -0.524 68.344 68.868 -0.000 0.000 0.866 144 T HN 0.343 nan 8.240 nan 0.000 0.444 145 Y N 1.726 121.978 120.300 -0.080 0.000 2.163 145 Y HA -0.019 4.567 4.550 0.059 0.000 0.288 145 Y C 1.984 177.852 175.900 -0.054 0.000 1.136 145 Y CA 1.036 59.096 58.100 -0.066 0.000 1.147 145 Y CB -0.535 37.867 38.460 -0.097 0.000 0.987 145 Y HN 0.108 nan 8.280 nan 0.000 0.509 146 L N -0.517 120.624 121.223 -0.137 0.000 2.046 146 L HA -0.274 4.102 4.340 0.061 0.000 0.208 146 L C 2.549 179.305 176.870 -0.190 0.000 1.077 146 L CA 1.646 56.366 54.840 -0.199 0.000 0.747 146 L CB -0.514 41.471 42.059 -0.124 0.000 0.896 146 L HN 0.337 nan 8.230 nan 0.000 0.432 147 M N -1.114 118.404 119.600 -0.136 0.000 2.175 147 M HA -0.152 4.364 4.480 0.061 0.000 0.264 147 M C 2.279 178.530 176.300 -0.080 0.000 1.063 147 M CA 1.721 56.966 55.300 -0.092 0.000 1.119 147 M CB -0.566 31.993 32.600 -0.067 0.000 1.377 147 M HN 0.246 nan 8.290 nan 0.000 0.415 148 T N 1.318 115.807 114.554 -0.109 0.000 2.737 148 T HA -0.138 4.248 4.350 0.061 0.000 0.265 148 T C 1.714 176.402 174.700 -0.020 0.000 1.038 148 T CA 1.175 63.247 62.100 -0.046 0.000 1.144 148 T CB -0.382 68.446 68.868 -0.067 0.000 0.866 148 T HN 0.235 nan 8.240 nan 0.000 0.434 149 L N 1.506 122.551 121.223 -0.297 0.000 2.012 149 L HA -0.093 4.283 4.340 0.061 0.000 0.210 149 L C 2.436 179.341 176.870 0.059 0.000 1.073 149 L CA 2.040 56.729 54.840 -0.252 0.000 0.748 149 L CB -0.677 41.079 42.059 -0.505 0.000 0.891 149 L HN 0.286 nan 8.230 nan 0.000 0.431 150 E N -0.969 119.248 120.200 0.028 0.000 2.110 150 E HA -0.244 4.142 4.350 0.061 0.000 0.193 150 E C 1.626 178.307 176.600 0.134 0.000 0.988 150 E CA 1.341 57.800 56.400 0.099 0.000 0.804 150 E CB -0.061 29.625 29.700 -0.024 0.000 0.745 150 E HN 0.541 nan 8.360 nan 0.000 0.458 151 D N -0.602 119.836 120.400 0.063 0.000 2.264 151 D HA -0.115 4.561 4.640 0.061 0.000 0.208 151 D C 0.914 177.156 176.300 -0.096 0.000 0.966 151 D CA 0.943 54.929 54.000 -0.024 0.000 0.864 151 D CB -0.104 40.643 40.800 -0.089 0.000 0.933 151 D HN 0.386 nan 8.370 nan 0.000 0.499 152 H N -1.848 117.242 119.070 0.033 0.000 2.539 152 H HA 0.141 4.732 4.556 0.060 0.000 0.269 152 H C -0.311 175.026 175.328 0.016 0.000 0.980 152 H CA -0.025 56.029 56.048 0.009 0.000 1.152 152 H CB 0.004 29.723 29.762 -0.071 0.000 1.407 152 H HN 0.098 nan 8.280 nan 0.000 0.564 153 Y N 0.705 121.093 120.300 0.146 0.000 2.310 153 Y HA 0.148 4.738 4.550 0.067 0.000 0.326 153 Y C 0.529 176.568 175.900 0.232 0.000 1.151 153 Y CA -0.478 57.707 58.100 0.143 0.000 1.195 153 Y CB 0.575 39.058 38.460 0.038 0.000 1.210 153 Y HN 0.243 nan 8.280 nan 0.000 0.483 154 H N 1.902 121.079 119.070 0.177 0.000 2.620 154 H HA 0.261 4.854 4.556 0.061 0.000 0.313 154 H C 0.446 175.834 175.328 0.100 0.000 1.075 154 H CA -0.129 55.985 56.048 0.111 0.000 1.397 154 H CB 1.512 31.339 29.762 0.109 0.000 1.446 154 H HN 0.967 nan 8.280 nan 0.000 0.493 155 A N 3.200 126.120 122.820 0.166 0.000 1.930 155 A HA -0.195 4.161 4.320 0.061 0.000 0.217 155 A C 1.686 179.326 177.584 0.094 0.000 1.175 155 A CA 1.558 53.654 52.037 0.098 0.000 0.627 155 A CB -0.209 18.818 19.000 0.045 0.000 0.815 155 A HN 0.848 nan 8.150 nan 0.000 0.443 156 D N -0.662 119.803 120.400 0.108 0.000 2.336 156 D HA 0.100 4.776 4.640 0.061 0.000 0.229 156 D C -0.044 176.325 176.300 0.116 0.000 1.061 156 D CA 0.040 54.095 54.000 0.092 0.000 0.875 156 D CB -0.426 40.417 40.800 0.073 0.000 0.904 156 D HN 0.111 nan 8.370 nan 0.000 0.525 157 V N 1.192 121.195 119.914 0.148 0.000 2.350 157 V HA 0.449 4.606 4.120 0.061 0.000 0.276 157 V C 1.414 177.564 176.094 0.092 0.000 1.028 157 V CA -0.288 62.091 62.300 0.131 0.000 0.860 157 V CB 0.989 32.905 31.823 0.155 0.000 0.990 157 V HN 0.219 nan 8.190 nan 0.000 0.453 158 A N 4.300 127.158 122.820 0.063 0.000 1.933 158 A HA -0.162 4.194 4.320 0.061 0.000 0.218 158 A C 1.752 179.376 177.584 0.067 0.000 1.175 158 A CA 1.876 53.938 52.037 0.043 0.000 0.628 158 A CB -0.270 18.736 19.000 0.009 0.000 0.814 158 A HN 0.909 nan 8.150 nan 0.000 0.444 159 Y N -1.121 119.111 120.300 -0.114 0.000 2.447 159 Y HA 0.212 4.799 4.550 0.061 0.000 0.286 159 Y C 0.752 176.504 175.900 -0.246 0.000 1.153 159 Y CA 0.371 58.353 58.100 -0.197 0.000 1.241 159 Y CB 0.214 38.387 38.460 -0.477 0.000 1.284 159 Y HN 0.345 nan 8.280 nan 0.000 0.520 160 H N 2.341 121.419 119.070 0.013 0.000 3.195 160 H HA 0.167 4.761 4.556 0.062 0.000 0.241 160 H C -0.820 174.532 175.328 0.040 0.000 1.823 160 H CA -0.052 55.929 56.048 -0.111 0.000 1.466 160 H CB -0.849 28.618 29.762 -0.493 0.000 1.819 160 H HN 0.412 nan 8.280 nan 0.000 0.575 161 N N -0.513 118.268 118.700 0.136 0.000 3.343 161 N HA 0.033 4.809 4.740 0.061 0.000 0.330 161 N C 0.888 176.306 175.510 -0.153 0.000 1.560 161 N CA -0.977 52.163 53.050 0.148 0.000 0.752 161 N CB 0.256 38.800 38.487 0.096 0.000 1.863 161 N HN 0.152 nan 8.380 nan 0.000 0.636 162 N N 0.187 118.745 118.700 -0.236 0.000 2.289 162 N HA -0.133 4.644 4.740 0.061 0.000 0.184 162 N C 1.150 176.450 175.510 -0.349 0.000 1.016 162 N CA 1.275 54.026 53.050 -0.498 0.000 0.872 162 N CB -0.496 37.840 38.487 -0.250 0.000 0.973 162 N HN 0.677 nan 8.380 nan 0.000 0.433 163 I N 0.364 120.827 120.570 -0.179 0.000 2.286 163 I HA -0.214 3.992 4.170 0.061 0.000 0.245 163 I C 2.632 178.716 176.117 -0.055 0.000 1.104 163 I CA 1.411 62.641 61.300 -0.117 0.000 1.397 163 I CB -0.614 37.337 38.000 -0.083 0.000 1.072 163 I HN 0.173 nan 8.210 nan 0.000 0.417 164 H N 1.705 120.669 119.070 -0.176 0.000 2.353 164 H HA -0.108 4.483 4.556 0.058 0.000 0.300 164 H C 2.146 177.290 175.328 -0.307 0.000 1.090 164 H CA 1.735 57.538 56.048 -0.408 0.000 1.327 164 H CB -0.060 29.353 29.762 -0.581 0.000 1.383 164 H HN 0.268 nan 8.280 nan 0.000 0.508 165 A N 1.053 123.560 122.820 -0.521 0.000 1.877 165 A HA -0.068 4.288 4.320 0.061 0.000 0.216 165 A C 2.679 180.049 177.584 -0.358 0.000 1.186 165 A CA 1.940 53.675 52.037 -0.503 0.000 0.620 165 A CB -1.470 17.061 19.000 -0.781 0.000 0.822 165 A HN 0.642 nan 8.150 nan 0.000 0.443 166 A N -0.149 122.477 122.820 -0.322 0.000 1.940 166 A HA -0.214 4.142 4.320 0.061 0.000 0.219 166 A C 1.842 179.304 177.584 -0.203 0.000 1.176 166 A CA 2.273 54.177 52.037 -0.222 0.000 0.631 166 A CB -0.679 18.204 19.000 -0.194 0.000 0.814 166 A HN 0.572 nan 8.150 nan 0.000 0.446 167 D N -0.567 119.686 120.400 -0.246 0.000 2.117 167 D HA -0.104 4.573 4.640 0.061 0.000 0.198 167 D C 1.762 177.891 176.300 -0.285 0.000 0.982 167 D CA 1.540 55.389 54.000 -0.251 0.000 0.828 167 D CB -0.088 40.547 40.800 -0.274 0.000 0.967 167 D HN 0.153 nan 8.370 nan 0.000 0.464 168 V N -0.156 119.548 119.914 -0.349 0.000 2.453 168 V HA -0.163 3.994 4.120 0.061 0.000 0.247 168 V C 2.650 178.644 176.094 -0.166 0.000 1.048 168 V CA 1.049 63.173 62.300 -0.293 0.000 1.049 168 V CB -0.287 31.303 31.823 -0.388 0.000 0.672 168 V HN 0.132 nan 8.190 nan 0.000 0.457 169 V N -0.080 119.755 119.914 -0.132 0.000 2.255 169 V HA -0.328 3.829 4.120 0.061 0.000 0.247 169 V C 2.551 178.652 176.094 0.012 0.000 1.051 169 V CA 2.456 64.732 62.300 -0.039 0.000 1.018 169 V CB -0.649 31.155 31.823 -0.033 0.000 0.641 169 V HN 0.560 nan 8.190 nan 0.000 0.445 170 Q N -0.345 119.438 119.800 -0.028 0.000 2.167 170 Q HA -0.154 4.222 4.340 0.061 0.000 0.202 170 Q C 2.361 178.411 176.000 0.083 0.000 0.970 170 Q CA 1.965 57.785 55.803 0.029 0.000 0.855 170 Q CB -0.075 28.639 28.738 -0.039 0.000 0.911 170 Q HN 0.679 nan 8.270 nan 0.000 0.438 171 S N -0.102 115.584 115.700 -0.023 0.000 2.383 171 S HA -0.080 4.426 4.470 0.061 0.000 0.227 171 S C 1.954 176.684 174.600 0.217 0.000 1.026 171 S CA 1.488 59.708 58.200 0.033 0.000 0.981 171 S CB -0.298 62.796 63.200 -0.178 0.000 0.818 171 S HN 0.431 nan 8.310 nan 0.000 0.472 172 T N 0.819 115.433 114.554 0.100 0.000 2.746 172 T HA -0.148 4.238 4.350 0.061 0.000 0.267 172 T C 1.715 176.498 174.700 0.139 0.000 1.039 172 T CA 1.758 63.907 62.100 0.082 0.000 1.142 172 T CB -0.433 68.447 68.868 0.019 0.000 0.866 172 T HN 0.615 nan 8.240 nan 0.000 0.444 173 H N 0.881 120.000 119.070 0.082 0.000 2.352 173 H HA -0.037 4.549 4.556 0.049 0.000 0.299 173 H C 1.967 177.372 175.328 0.128 0.000 1.097 173 H CA 1.554 57.658 56.048 0.093 0.000 1.311 173 H CB -0.529 29.282 29.762 0.082 0.000 1.377 173 H HN 0.144 nan 8.280 nan 0.000 0.504 174 V N 0.557 120.525 119.914 0.089 0.000 2.358 174 V HA -0.204 3.952 4.120 0.061 0.000 0.246 174 V C 2.684 178.832 176.094 0.090 0.000 1.047 174 V CA 1.698 64.050 62.300 0.087 0.000 1.035 174 V CB -0.568 31.478 31.823 0.372 0.000 0.658 174 V HN 0.408 nan 8.190 nan 0.000 0.452 175 L N -0.805 120.516 121.223 0.162 0.000 2.141 175 L HA -0.145 4.231 4.340 0.061 0.000 0.209 175 L C 2.346 179.319 176.870 0.172 0.000 1.094 175 L CA 1.251 56.190 54.840 0.165 0.000 0.763 175 L CB -0.444 41.688 42.059 0.122 0.000 0.908 175 L HN 0.299 nan 8.230 nan 0.000 0.437 176 L N -0.848 120.437 121.223 0.104 0.000 2.131 176 L HA -0.162 4.214 4.340 0.061 0.000 0.210 176 L C 2.083 179.005 176.870 0.086 0.000 1.092 176 L CA 0.919 55.827 54.840 0.113 0.000 0.759 176 L CB -0.252 41.846 42.059 0.065 0.000 0.903 176 L HN 0.184 nan 8.230 nan 0.000 0.435 177 S N -1.503 114.199 115.700 0.003 0.000 2.671 177 S HA 0.032 4.539 4.470 0.061 0.000 0.220 177 S C 0.685 175.298 174.600 0.021 0.000 0.951 177 S CA -0.119 58.074 58.200 -0.011 0.000 0.932 177 S CB -0.360 62.788 63.200 -0.087 0.000 0.777 177 S HN 0.284 nan 8.310 nan 0.000 0.508 178 T N 4.520 119.111 114.554 0.063 0.000 2.867 178 T HA 0.080 4.467 4.350 0.061 0.000 0.297 178 T C -1.514 173.201 174.700 0.025 0.000 0.989 178 T CA -0.907 61.226 62.100 0.055 0.000 1.159 178 T CB 0.724 69.662 68.868 0.117 0.000 0.928 178 T HN 0.057 nan 8.240 nan 0.000 0.538 179 P HA -0.175 nan 4.420 nan 0.000 0.216 179 P C 1.408 178.694 177.300 -0.024 0.000 1.154 179 P CA 1.074 64.167 63.100 -0.012 0.000 0.865 179 P CB 0.011 31.700 31.700 -0.019 0.000 0.789 180 A N -1.236 121.561 122.820 -0.038 0.000 2.125 180 A HA -0.090 4.266 4.320 0.061 0.000 0.219 180 A C 1.847 179.389 177.584 -0.071 0.000 1.156 180 A CA 1.145 53.143 52.037 -0.065 0.000 0.671 180 A CB -1.258 17.681 19.000 -0.101 0.000 0.794 180 A HN 0.196 nan 8.150 nan 0.000 0.459 181 L N -0.587 120.619 121.223 -0.030 0.000 2.769 181 L HA 0.174 4.550 4.340 0.061 0.000 0.240 181 L C 0.629 177.490 176.870 -0.014 0.000 1.163 181 L CA -0.276 54.553 54.840 -0.018 0.000 0.962 181 L CB -0.013 42.119 42.059 0.121 0.000 1.258 181 L HN 0.415 nan 8.230 nan 0.000 0.513 182 E N 1.729 121.918 120.200 -0.018 0.000 2.493 182 E HA 0.103 4.489 4.350 0.061 0.000 0.255 182 E C 1.059 177.641 176.600 -0.030 0.000 0.999 182 E CA 0.709 57.103 56.400 -0.010 0.000 0.934 182 E CB 0.483 30.175 29.700 -0.014 0.000 0.940 182 E HN 0.324 nan 8.360 nan 0.000 0.473 183 A N 2.937 125.751 122.820 -0.010 0.000 2.861 183 A HA -0.226 4.131 4.320 0.061 0.000 0.261 183 A C 1.032 178.575 177.584 -0.067 0.000 1.351 183 A CA 1.038 53.063 52.037 -0.019 0.000 0.904 183 A CB -2.045 16.942 19.000 -0.023 0.000 1.076 183 A HN 0.488 nan 8.150 nan 0.000 0.729 184 V N -1.697 118.137 119.914 -0.134 0.000 2.331 184 V HA 0.099 4.255 4.120 0.061 0.000 0.242 184 V C 1.251 177.110 176.094 -0.391 0.000 1.034 184 V CA 1.851 63.950 62.300 -0.336 0.000 1.027 184 V CB -0.368 31.127 31.823 -0.547 0.000 0.667 184 V HN 0.529 nan 8.190 nan 0.000 0.457 185 F N 0.893 120.860 119.950 0.028 0.000 2.379 185 F HA 0.457 5.020 4.527 0.060 0.000 0.332 185 F C 1.051 176.879 175.800 0.046 0.000 1.096 185 F CA -0.878 57.147 58.000 0.041 0.000 1.105 185 F CB 0.652 39.683 39.000 0.051 0.000 1.189 185 F HN 0.026 nan 8.300 nan 0.000 0.515 186 T N -2.144 112.564 114.554 0.256 0.000 2.754 186 T HA 0.110 4.497 4.350 0.061 0.000 0.286 186 T C 0.788 175.602 174.700 0.190 0.000 0.997 186 T CA -0.685 61.519 62.100 0.174 0.000 0.982 186 T CB 0.711 69.671 68.868 0.154 0.000 1.027 186 T HN 0.492 nan 8.240 nan 0.000 0.529 187 D N -0.249 120.254 120.400 0.172 0.000 2.178 187 D HA -0.059 4.618 4.640 0.061 0.000 0.201 187 D C 1.884 178.406 176.300 0.371 0.000 0.980 187 D CA 0.646 54.782 54.000 0.226 0.000 0.842 187 D CB -0.276 40.587 40.800 0.105 0.000 0.948 187 D HN 0.384 nan 8.370 nan 0.000 0.472 188 L N 1.177 122.607 121.223 0.345 0.000 2.093 188 L HA -0.116 4.261 4.340 0.061 0.000 0.208 188 L C 1.896 178.799 176.870 0.056 0.000 1.085 188 L CA 1.666 56.606 54.840 0.166 0.000 0.755 188 L CB -0.238 41.891 42.059 0.117 0.000 0.904 188 L HN -0.076 nan 8.230 nan 0.000 0.435 189 E N -0.749 119.516 120.200 0.109 0.000 2.152 189 E HA -0.150 4.237 4.350 0.061 0.000 0.192 189 E C 2.240 178.836 176.600 -0.007 0.000 0.983 189 E CA 1.161 57.596 56.400 0.058 0.000 0.818 189 E CB -0.073 29.713 29.700 0.142 0.000 0.758 189 E HN 0.526 nan 8.360 nan 0.000 0.467 190 I N 0.593 121.198 120.570 0.058 0.000 2.353 190 I HA -0.217 3.990 4.170 0.061 0.000 0.248 190 I C 2.267 178.407 176.117 0.038 0.000 1.119 190 I CA 0.442 61.768 61.300 0.044 0.000 1.417 190 I CB 0.015 38.074 38.000 0.098 0.000 1.078 190 I HN 0.144 nan 8.210 nan 0.000 0.421 191 L N 0.979 122.223 121.223 0.036 0.000 2.056 191 L HA -0.081 4.295 4.340 0.061 0.000 0.207 191 L C 2.539 179.457 176.870 0.080 0.000 1.078 191 L CA 2.004 56.846 54.840 0.004 0.000 0.749 191 L CB -0.710 41.264 42.059 -0.142 0.000 0.901 191 L HN 0.164 nan 8.230 nan 0.000 0.433 192 A N -0.242 122.591 122.820 0.021 0.000 1.883 192 A HA -0.141 4.216 4.320 0.061 0.000 0.217 192 A C 2.456 180.110 177.584 0.117 0.000 1.186 192 A CA 1.995 54.074 52.037 0.070 0.000 0.624 192 A CB -1.269 17.744 19.000 0.021 0.000 0.822 192 A HN 0.579 nan 8.150 nan 0.000 0.444 193 A N -0.391 122.451 122.820 0.038 0.000 1.930 193 A HA -0.030 4.327 4.320 0.061 0.000 0.217 193 A C 2.127 179.751 177.584 0.065 0.000 1.175 193 A CA 1.506 53.548 52.037 0.008 0.000 0.627 193 A CB -0.541 18.407 19.000 -0.086 0.000 0.815 193 A HN 0.505 nan 8.150 nan 0.000 0.443 194 I N -2.148 118.496 120.570 0.123 0.000 2.286 194 I HA -0.151 4.056 4.170 0.061 0.000 0.245 194 I C 2.313 178.583 176.117 0.256 0.000 1.104 194 I CA 1.229 62.639 61.300 0.184 0.000 1.397 194 I CB -0.295 37.838 38.000 0.221 0.000 1.072 194 I HN 0.425 nan 8.210 nan 0.000 0.417 195 F N 1.947 122.007 119.950 0.183 0.000 2.171 195 F HA -0.181 4.383 4.527 0.061 0.000 0.300 195 F C 2.438 178.307 175.800 0.116 0.000 1.090 195 F CA 1.300 59.419 58.000 0.198 0.000 1.293 195 F CB -0.282 38.876 39.000 0.263 0.000 1.013 195 F HN -0.011 nan 8.300 nan 0.000 0.486 196 A N -0.573 122.304 122.820 0.094 0.000 1.902 196 A HA -0.156 4.200 4.320 0.061 0.000 0.217 196 A C 2.363 179.937 177.584 -0.017 0.000 1.181 196 A CA 1.965 54.001 52.037 -0.001 0.000 0.623 196 A CB -1.250 17.799 19.000 0.081 0.000 0.818 196 A HN 0.413 nan 8.150 nan 0.000 0.443 197 S N -0.166 115.532 115.700 -0.003 0.000 2.382 197 S HA -0.025 4.481 4.470 0.061 0.000 0.228 197 S C 2.236 176.873 174.600 0.061 0.000 1.027 197 S CA 1.102 59.292 58.200 -0.015 0.000 0.991 197 S CB -0.386 62.786 63.200 -0.048 0.000 0.823 197 S HN 0.788 nan 8.310 nan 0.000 0.469 198 A N 1.723 124.529 122.820 -0.023 0.000 1.930 198 A HA 0.021 4.378 4.320 0.061 0.000 0.217 198 A C 2.047 179.605 177.584 -0.045 0.000 1.175 198 A CA 1.327 53.330 52.037 -0.058 0.000 0.627 198 A CB -0.613 18.351 19.000 -0.060 0.000 0.815 198 A HN 0.680 nan 8.150 nan 0.000 0.443 199 I N -3.311 117.158 120.570 -0.169 0.000 3.860 199 I HA 0.054 4.260 4.170 0.061 0.000 0.319 199 I C 1.964 178.029 176.117 -0.087 0.000 1.279 199 I CA 0.739 61.939 61.300 -0.166 0.000 1.220 199 I CB -0.600 37.146 38.000 -0.423 0.000 1.027 199 I HN 0.489 nan 8.210 nan 0.000 0.428 200 H N 1.025 120.049 119.070 -0.077 0.000 2.492 200 H HA -0.165 4.427 4.556 0.059 0.000 0.296 200 H C 0.106 175.332 175.328 -0.171 0.000 1.095 200 H CA 1.695 57.718 56.048 -0.043 0.000 1.281 200 H CB -0.209 29.552 29.762 -0.003 0.000 1.374 200 H HN 0.417 nan 8.280 nan 0.000 0.545 201 D N 0.960 120.886 120.400 -0.790 0.000 2.563 201 D HA 0.124 4.800 4.640 0.061 0.000 0.237 201 D C -0.115 175.622 176.300 -0.938 0.000 1.282 201 D CA -0.283 53.047 54.000 -1.116 0.000 0.816 201 D CB 0.823 41.342 40.800 -0.469 0.000 1.066 201 D HN 0.122 nan 8.370 nan 0.000 0.501 202 V N 1.388 120.801 119.914 -0.835 0.000 2.763 202 V HA -0.010 4.146 4.120 0.061 0.000 0.306 202 V C 0.727 176.557 176.094 -0.440 0.000 1.059 202 V CA 0.821 62.446 62.300 -1.126 0.000 1.138 202 V CB 0.830 32.206 31.823 -0.746 0.000 0.940 202 V HN 0.359 nan 8.190 nan 0.000 0.489 203 D N 2.835 123.000 120.400 -0.392 0.000 2.981 203 D HA -0.214 4.462 4.640 0.061 0.000 0.223 203 D C 0.139 176.411 176.300 -0.047 0.000 1.151 203 D CA 1.218 55.205 54.000 -0.022 0.000 0.827 203 D CB -1.557 39.327 40.800 0.140 0.000 1.101 203 D HN 0.872 nan 8.370 nan 0.000 0.426 204 H N 0.058 119.000 119.070 -0.214 0.000 2.929 204 H HA 0.152 4.746 4.556 0.063 0.000 0.317 204 H C -1.539 173.580 175.328 -0.348 0.000 1.031 204 H CA -0.345 55.648 56.048 -0.092 0.000 1.466 204 H CB 1.246 30.965 29.762 -0.072 0.000 1.482 204 H HN 0.131 nan 8.280 nan 0.000 0.561 205 P HA 0.109 nan 4.420 nan 0.000 0.255 205 P C 0.661 178.067 177.300 0.177 0.000 1.248 205 P CA 0.953 64.079 63.100 0.043 0.000 0.807 205 P CB 0.465 32.205 31.700 0.066 0.000 1.150 206 G N -0.217 108.829 108.800 0.410 0.000 2.143 206 G HA2 -0.169 3.827 3.960 0.061 0.000 0.249 206 G HA3 -0.169 3.827 3.960 0.061 0.000 0.249 206 G C 0.036 175.042 174.900 0.177 0.000 0.981 206 G CA 0.140 45.402 45.100 0.269 0.000 0.665 206 G HN 0.546 nan 8.290 nan 0.000 0.528 207 V N -1.914 118.089 119.914 0.148 0.000 3.001 207 V HA 0.960 5.116 4.120 0.061 0.000 0.314 207 V C 0.555 176.717 176.094 0.113 0.000 1.099 207 V CA -0.148 62.132 62.300 -0.034 0.000 0.989 207 V CB 1.582 33.155 31.823 -0.416 0.000 1.040 207 V HN 1.336 nan 8.190 nan 0.000 0.434 208 S N 1.489 117.257 115.700 0.113 0.000 2.645 208 S HA 0.315 4.821 4.470 0.061 0.000 0.266 208 S C 0.779 175.454 174.600 0.124 0.000 1.258 208 S CA -0.210 58.070 58.200 0.132 0.000 0.990 208 S CB 0.657 63.913 63.200 0.093 0.000 0.967 208 S HN 0.792 nan 8.310 nan 0.000 0.556 209 N N 0.773 119.520 118.700 0.078 0.000 2.069 209 N HA -0.162 4.614 4.740 0.061 0.000 0.191 209 N C 1.747 177.300 175.510 0.071 0.000 1.031 209 N CA 1.709 54.791 53.050 0.052 0.000 0.852 209 N CB -0.814 37.693 38.487 0.033 0.000 1.018 209 N HN 0.772 nan 8.380 nan 0.000 0.423 210 Q N -0.001 119.844 119.800 0.075 0.000 2.124 210 Q HA -0.047 4.330 4.340 0.061 0.000 0.202 210 Q C 1.841 177.884 176.000 0.072 0.000 0.977 210 Q CA 1.084 56.920 55.803 0.056 0.000 0.850 210 Q CB -0.489 28.274 28.738 0.042 0.000 0.901 210 Q HN 0.406 nan 8.270 nan 0.000 0.429 211 F N -0.234 119.712 119.950 -0.007 0.000 2.102 211 F HA -0.145 4.419 4.527 0.062 0.000 0.298 211 F C 1.525 177.324 175.800 -0.002 0.000 1.105 211 F CA 1.367 59.366 58.000 -0.001 0.000 1.239 211 F CB -0.210 38.797 39.000 0.011 0.000 0.991 211 F HN 0.091 nan 8.300 nan 0.000 0.474 212 L N -0.014 121.337 121.223 0.215 0.000 2.079 212 L HA -0.253 4.123 4.340 0.061 0.000 0.210 212 L C 2.434 179.283 176.870 -0.034 0.000 1.081 212 L CA 1.462 56.356 54.840 0.091 0.000 0.752 212 L CB -0.713 41.404 42.059 0.095 0.000 0.896 212 L HN 0.218 nan 8.230 nan 0.000 0.433 213 I N -0.173 120.381 120.570 -0.026 0.000 2.202 213 I HA -0.265 3.941 4.170 0.061 0.000 0.242 213 I C 2.078 178.141 176.117 -0.090 0.000 1.091 213 I CA 1.154 62.429 61.300 -0.042 0.000 1.368 213 I CB -0.378 37.611 38.000 -0.017 0.000 1.058 213 I HN 0.305 nan 8.210 nan 0.000 0.410 214 N N 0.230 118.849 118.700 -0.135 0.000 2.381 214 N HA -0.115 4.662 4.740 0.061 0.000 0.182 214 N C 1.577 176.953 175.510 -0.224 0.000 1.025 214 N CA 1.712 54.663 53.050 -0.165 0.000 0.888 214 N CB -0.532 37.851 38.487 -0.174 0.000 0.965 214 N HN 0.455 nan 8.380 nan 0.000 0.438 215 T N -2.071 112.292 114.554 -0.319 0.000 3.163 215 T HA 0.120 4.507 4.350 0.061 0.000 0.252 215 T C 0.094 174.701 174.700 -0.155 0.000 1.056 215 T CA -0.514 61.406 62.100 -0.300 0.000 0.947 215 T CB -0.248 68.325 68.868 -0.491 0.000 1.016 215 T HN 0.001 nan 8.240 nan 0.000 0.554 216 N N 2.309 120.940 118.700 -0.115 0.000 2.705 216 N HA -0.159 4.618 4.740 0.061 0.000 0.255 216 N C 0.095 175.573 175.510 -0.054 0.000 1.008 216 N CA 1.092 54.100 53.050 -0.070 0.000 0.742 216 N CB -1.812 36.640 38.487 -0.058 0.000 0.906 216 N HN 0.907 nan 8.380 nan 0.000 0.541 217 S N -1.477 114.194 115.700 -0.049 0.000 2.614 217 S HA 0.286 4.792 4.470 0.061 0.000 0.265 217 S C 1.270 175.854 174.600 -0.027 0.000 1.303 217 S CA -0.417 57.768 58.200 -0.024 0.000 1.000 217 S CB 2.036 65.236 63.200 0.000 0.000 0.935 217 S HN 0.270 nan 8.310 nan 0.000 0.551 218 E N 0.594 120.777 120.200 -0.028 0.000 2.152 218 E HA 0.012 4.398 4.350 0.061 0.000 0.192 218 E C 1.656 178.220 176.600 -0.061 0.000 0.983 218 E CA 0.963 57.336 56.400 -0.044 0.000 0.818 218 E CB -0.420 29.255 29.700 -0.041 0.000 0.758 218 E HN 0.734 nan 8.360 nan 0.000 0.467 219 L N -0.342 120.851 121.223 -0.049 0.000 2.017 219 L HA -0.173 4.204 4.340 0.061 0.000 0.208 219 L C 2.402 179.301 176.870 0.048 0.000 1.073 219 L CA 1.332 56.159 54.840 -0.022 0.000 0.745 219 L CB -0.477 41.548 42.059 -0.057 0.000 0.894 219 L HN 0.216 nan 8.230 nan 0.000 0.432 220 A N -0.586 122.250 122.820 0.026 0.000 1.969 220 A HA -0.193 4.163 4.320 0.061 0.000 0.218 220 A C 2.147 179.738 177.584 0.012 0.000 1.169 220 A CA 1.275 53.335 52.037 0.039 0.000 0.635 220 A CB -0.583 18.424 19.000 0.012 0.000 0.810 220 A HN 0.318 nan 8.150 nan 0.000 0.445 221 L N -1.195 120.013 121.223 -0.025 0.000 2.046 221 L HA -0.122 4.254 4.340 0.061 0.000 0.208 221 L C 2.403 179.221 176.870 -0.085 0.000 1.077 221 L CA 2.556 57.368 54.840 -0.046 0.000 0.747 221 L CB -0.518 41.511 42.059 -0.050 0.000 0.896 221 L HN 0.455 nan 8.230 nan 0.000 0.432 222 M N -1.704 117.805 119.600 -0.153 0.000 2.132 222 M HA -0.182 4.334 4.480 0.061 0.000 0.263 222 M C 1.115 177.173 176.300 -0.405 0.000 1.065 222 M CA 1.795 56.890 55.300 -0.340 0.000 1.122 222 M CB -0.307 31.960 32.600 -0.555 0.000 1.365 222 M HN 0.267 nan 8.290 nan 0.000 0.411 223 Y N 0.419 120.708 120.300 -0.019 0.000 2.555 223 Y HA 0.349 4.937 4.550 0.062 0.000 0.259 223 Y C 0.313 176.207 175.900 -0.010 0.000 1.179 223 Y CA -0.738 57.355 58.100 -0.011 0.000 1.230 223 Y CB -0.497 37.955 38.460 -0.015 0.000 1.146 223 Y HN 0.295 nan 8.280 nan 0.000 0.526 224 N N 1.495 120.245 118.700 0.084 0.000 2.727 224 N HA -0.253 4.523 4.740 0.061 0.000 0.249 224 N C -0.529 175.014 175.510 0.055 0.000 1.048 224 N CA 1.378 54.458 53.050 0.051 0.000 0.714 224 N CB -0.985 37.527 38.487 0.042 0.000 0.959 224 N HN 0.507 nan 8.380 nan 0.000 0.544 225 D N -2.923 117.513 120.400 0.059 0.000 2.978 225 D HA -0.175 4.501 4.640 0.061 0.000 0.205 225 D C 0.053 176.378 176.300 0.041 0.000 1.093 225 D CA 1.881 55.906 54.000 0.041 0.000 1.006 225 D CB -1.527 39.286 40.800 0.022 0.000 1.116 225 D HN 0.746 nan 8.370 nan 0.000 0.419 226 S N -0.947 114.784 115.700 0.053 0.000 2.442 226 S HA 0.534 5.040 4.470 0.061 0.000 0.297 226 S C 0.495 175.098 174.600 0.006 0.000 1.131 226 S CA 0.026 58.246 58.200 0.032 0.000 1.092 226 S CB 2.221 65.441 63.200 0.034 0.000 0.998 226 S HN 0.216 nan 8.310 nan 0.000 0.478 227 S N 1.661 117.356 115.700 -0.010 0.000 3.410 227 S HA -0.135 4.371 4.470 0.061 0.000 0.369 227 S C 1.214 175.735 174.600 -0.131 0.000 0.961 227 S CA 0.524 58.697 58.200 -0.046 0.000 1.248 227 S CB -1.984 61.193 63.200 -0.039 0.000 0.914 227 S HN 0.750 nan 8.310 nan 0.000 0.497 228 V N 0.666 120.525 119.914 -0.092 0.000 2.233 228 V HA -0.265 3.891 4.120 0.061 0.000 0.247 228 V C 2.274 178.203 176.094 -0.274 0.000 1.050 228 V CA 2.509 64.741 62.300 -0.114 0.000 1.010 228 V CB -0.508 31.315 31.823 -0.000 0.000 0.637 228 V HN 0.691 nan 8.190 nan 0.000 0.444 229 L N -0.535 120.530 121.223 -0.263 0.000 2.017 229 L HA -0.201 4.176 4.340 0.061 0.000 0.208 229 L C 2.625 179.063 176.870 -0.720 0.000 1.073 229 L CA 1.616 56.159 54.840 -0.495 0.000 0.745 229 L CB -0.603 41.222 42.059 -0.391 0.000 0.894 229 L HN 0.323 nan 8.230 nan 0.000 0.432 230 E N -0.088 119.920 120.200 -0.319 0.000 2.077 230 E HA -0.175 4.211 4.350 0.061 0.000 0.193 230 E C 2.008 178.501 176.600 -0.178 0.000 0.989 230 E CA 0.903 57.239 56.400 -0.107 0.000 0.800 230 E CB -0.232 29.482 29.700 0.024 0.000 0.746 230 E HN 0.334 nan 8.360 nan 0.000 0.452 231 N N -0.105 118.383 118.700 -0.354 0.000 2.166 231 N HA -0.177 4.599 4.740 0.061 0.000 0.186 231 N C 1.775 177.027 175.510 -0.430 0.000 1.019 231 N CA 1.186 53.949 53.050 -0.478 0.000 0.856 231 N CB -0.219 37.678 38.487 -0.983 0.000 0.993 231 N HN 0.264 nan 8.380 nan 0.000 0.426 232 H N 0.775 119.484 119.070 -0.601 0.000 2.326 232 H HA -0.034 4.558 4.556 0.061 0.000 0.301 232 H C 1.767 177.028 175.328 -0.112 0.000 1.081 232 H CA 1.722 57.620 56.048 -0.251 0.000 1.334 232 H CB -0.172 29.451 29.762 -0.232 0.000 1.385 232 H HN 0.278 nan 8.280 nan 0.000 0.504 233 H N -0.083 118.881 119.070 -0.176 0.000 2.387 233 H HA -0.102 4.492 4.556 0.063 0.000 0.299 233 H C 2.599 177.843 175.328 -0.140 0.000 1.099 233 H CA 1.388 57.307 56.048 -0.214 0.000 1.315 233 H CB -0.479 29.210 29.762 -0.122 0.000 1.380 233 H HN 0.354 nan 8.280 nan 0.000 0.513 234 L N 0.036 121.307 121.223 0.079 0.000 2.005 234 L HA -0.124 4.252 4.340 0.061 0.000 0.207 234 L C 2.871 179.895 176.870 0.258 0.000 1.072 234 L CA 1.007 55.961 54.840 0.190 0.000 0.744 234 L CB -0.507 41.685 42.059 0.222 0.000 0.895 234 L HN 0.223 nan 8.230 nan 0.000 0.433 235 A N -0.432 122.477 122.820 0.148 0.000 1.883 235 A HA -0.192 4.164 4.320 0.061 0.000 0.217 235 A C 2.306 179.952 177.584 0.103 0.000 1.186 235 A CA 2.132 54.270 52.037 0.167 0.000 0.624 235 A CB -0.973 18.138 19.000 0.185 0.000 0.822 235 A HN 0.209 nan 8.150 nan 0.000 0.444 236 V N -0.148 119.725 119.914 -0.067 0.000 2.358 236 V HA -0.162 3.994 4.120 0.061 0.000 0.246 236 V C 2.824 178.879 176.094 -0.064 0.000 1.047 236 V CA 1.933 64.159 62.300 -0.124 0.000 1.035 236 V CB -1.457 30.195 31.823 -0.284 0.000 0.658 236 V HN 0.636 nan 8.190 nan 0.000 0.452 237 G N -0.787 107.978 108.800 -0.057 0.000 2.440 237 G HA2 -0.250 3.746 3.960 0.061 0.000 0.218 237 G HA3 -0.250 3.746 3.960 0.061 0.000 0.218 237 G C 1.460 176.409 174.900 0.081 0.000 1.154 237 G CA 0.886 45.950 45.100 -0.060 0.000 0.767 237 G HN 0.463 nan 8.290 nan 0.000 0.552 238 F N 0.772 120.850 119.950 0.213 0.000 2.234 238 F HA 0.191 4.756 4.527 0.063 0.000 0.296 238 F C 2.679 178.572 175.800 0.154 0.000 1.089 238 F CA 1.103 59.240 58.000 0.228 0.000 1.343 238 F CB -0.061 39.042 39.000 0.173 0.000 1.040 238 F HN 0.016 nan 8.300 nan 0.000 0.498 239 K N 0.260 120.819 120.400 0.265 0.000 2.097 239 K HA -0.125 4.231 4.320 0.061 0.000 0.206 239 K C 1.949 178.626 176.600 0.127 0.000 1.049 239 K CA 1.069 57.450 56.287 0.158 0.000 0.933 239 K CB -0.385 32.170 32.500 0.092 0.000 0.717 239 K HN 0.259 nan 8.250 nan 0.000 0.442 240 L N 0.848 122.144 121.223 0.121 0.000 2.265 240 L HA -0.164 4.212 4.340 0.061 0.000 0.215 240 L C 1.952 178.985 176.870 0.272 0.000 1.117 240 L CA 0.715 55.628 54.840 0.122 0.000 0.782 240 L CB -0.345 41.714 42.059 0.000 0.000 0.914 240 L HN 0.201 nan 8.230 nan 0.000 0.441 241 L N -0.767 120.623 121.223 0.279 0.000 2.265 241 L HA -0.219 4.157 4.340 0.061 0.000 0.215 241 L C 2.259 179.184 176.870 0.092 0.000 1.117 241 L CA 1.075 55.985 54.840 0.117 0.000 0.782 241 L CB -0.364 41.720 42.059 0.042 0.000 0.914 241 L HN 0.362 nan 8.230 nan 0.000 0.441 242 Q N -0.620 119.245 119.800 0.107 0.000 2.451 242 Q HA 0.015 4.391 4.340 0.061 0.000 0.206 242 Q C 0.268 176.308 176.000 0.067 0.000 0.947 242 Q CA 0.031 55.880 55.803 0.077 0.000 0.937 242 Q CB 0.298 29.082 28.738 0.075 0.000 1.025 242 Q HN 0.419 nan 8.270 nan 0.000 0.511 243 E N 1.390 121.638 120.200 0.079 0.000 2.391 243 E HA -0.016 4.371 4.350 0.061 0.000 0.255 243 E C -0.153 176.481 176.600 0.056 0.000 1.187 243 E CA -0.075 56.365 56.400 0.065 0.000 0.941 243 E CB 0.464 30.206 29.700 0.070 0.000 1.010 243 E HN 0.025 nan 8.360 nan 0.000 0.458 244 E N 1.576 121.803 120.200 0.044 0.000 2.493 244 E HA -0.136 4.250 4.350 0.061 0.000 0.255 244 E C -0.060 176.559 176.600 0.032 0.000 0.999 244 E CA 0.254 56.674 56.400 0.033 0.000 0.934 244 E CB -0.224 29.492 29.700 0.026 0.000 0.940 244 E HN 0.500 nan 8.360 nan 0.000 0.473 245 N N 2.852 121.567 118.700 0.025 0.000 2.740 245 N HA -0.225 4.552 4.740 0.061 0.000 0.248 245 N C -0.729 174.797 175.510 0.026 0.000 1.062 245 N CA 1.075 54.135 53.050 0.017 0.000 0.704 245 N CB -1.460 37.034 38.487 0.012 0.000 0.968 245 N HN 0.484 nan 8.380 nan 0.000 0.547 246 C N -1.213 118.111 119.300 0.039 0.000 3.392 246 C HA 0.255 4.752 4.460 0.061 0.000 0.301 246 C C 0.651 175.614 174.990 -0.045 0.000 1.354 246 C CA -0.411 58.656 59.018 0.081 0.000 1.732 246 C CB -0.420 27.434 27.740 0.189 0.000 2.269 246 C HN 0.560 nan 8.230 nan 0.000 0.673 247 D N 2.218 122.574 120.400 -0.072 0.000 2.455 247 D HA 0.100 4.777 4.640 0.061 0.000 0.234 247 D C 1.353 177.513 176.300 -0.233 0.000 1.224 247 D CA -0.116 53.795 54.000 -0.148 0.000 0.999 247 D CB -0.122 40.651 40.800 -0.045 0.000 1.072 247 D HN 0.609 nan 8.370 nan 0.000 0.514 248 I N -0.921 119.354 120.570 -0.492 0.000 2.916 248 I HA -0.061 4.145 4.170 0.061 0.000 0.267 248 I C 0.472 176.321 176.117 -0.448 0.000 1.263 248 I CA 0.663 61.656 61.300 -0.511 0.000 1.471 248 I CB -0.312 37.269 38.000 -0.699 0.000 1.089 248 I HN 0.029 nan 8.210 nan 0.000 0.468 249 F N 2.218 122.068 119.950 -0.167 0.000 2.693 249 F HA 0.159 4.721 4.527 0.059 0.000 0.303 249 F C 2.406 178.162 175.800 -0.073 0.000 1.097 249 F CA -0.404 57.506 58.000 -0.150 0.000 1.330 249 F CB -0.723 38.145 39.000 -0.220 0.000 1.067 249 F HN 0.244 nan 8.300 nan 0.000 0.565 250 Q N -0.020 119.822 119.800 0.070 0.000 2.248 250 Q HA -0.213 4.163 4.340 0.061 0.000 0.208 250 Q C 0.651 176.692 176.000 0.069 0.000 0.984 250 Q CA 1.771 57.608 55.803 0.056 0.000 0.875 250 Q CB -0.455 28.298 28.738 0.026 0.000 0.910 250 Q HN 0.248 nan 8.270 nan 0.000 0.433 251 N N 0.071 118.826 118.700 0.092 0.000 2.251 251 N HA 0.188 4.965 4.740 0.061 0.000 0.217 251 N C -0.791 174.794 175.510 0.125 0.000 1.124 251 N CA -0.004 53.105 53.050 0.099 0.000 0.843 251 N CB 0.413 38.961 38.487 0.102 0.000 1.024 251 N HN 0.136 nan 8.380 nan 0.000 0.501 252 L N 0.806 122.100 121.223 0.118 0.000 2.379 252 L HA 0.227 4.603 4.340 0.061 0.000 0.269 252 L C 1.270 178.173 176.870 0.056 0.000 1.084 252 L CA -0.269 54.630 54.840 0.099 0.000 0.802 252 L CB 0.977 43.045 42.059 0.016 0.000 1.175 252 L HN 0.070 nan 8.230 nan 0.000 0.448 253 T N -1.408 113.175 114.554 0.048 0.000 2.813 253 T HA 0.116 4.502 4.350 0.061 0.000 0.297 253 T C 1.131 175.830 174.700 -0.001 0.000 1.036 253 T CA -0.390 61.725 62.100 0.025 0.000 1.044 253 T CB 0.500 69.384 68.868 0.026 0.000 0.993 253 T HN 0.601 nan 8.240 nan 0.000 0.535 254 K N 0.479 120.876 120.400 -0.005 0.000 2.063 254 K HA -0.164 4.192 4.320 0.061 0.000 0.208 254 K C 2.330 178.909 176.600 -0.036 0.000 1.048 254 K CA 1.609 57.884 56.287 -0.020 0.000 0.928 254 K CB -0.169 32.322 32.500 -0.015 0.000 0.713 254 K HN 0.741 nan 8.250 nan 0.000 0.442 255 K N 0.545 120.928 120.400 -0.028 0.000 2.057 255 K HA -0.177 4.180 4.320 0.061 0.000 0.206 255 K C 2.026 178.595 176.600 -0.051 0.000 1.050 255 K CA 1.446 57.711 56.287 -0.037 0.000 0.935 255 K CB 0.065 32.551 32.500 -0.023 0.000 0.715 255 K HN 0.206 nan 8.250 nan 0.000 0.439 256 Q N 0.043 119.818 119.800 -0.042 0.000 2.124 256 Q HA -0.141 4.236 4.340 0.061 0.000 0.202 256 Q C 2.202 178.111 176.000 -0.152 0.000 0.977 256 Q CA 1.500 57.262 55.803 -0.068 0.000 0.850 256 Q CB 0.029 28.752 28.738 -0.024 0.000 0.901 256 Q HN 0.288 nan 8.270 nan 0.000 0.429 257 R N 0.306 120.721 120.500 -0.141 0.000 2.066 257 R HA -0.145 4.231 4.340 0.061 0.000 0.232 257 R C 2.305 178.505 176.300 -0.167 0.000 1.131 257 R CA 1.366 57.353 56.100 -0.189 0.000 0.955 257 R CB -0.113 30.122 30.300 -0.108 0.000 0.851 257 R HN 0.296 nan 8.270 nan 0.000 0.432 258 Q N -0.214 119.515 119.800 -0.119 0.000 2.096 258 Q HA -0.137 4.239 4.340 0.061 0.000 0.204 258 Q C 2.228 178.158 176.000 -0.115 0.000 0.982 258 Q CA 1.810 57.547 55.803 -0.111 0.000 0.850 258 Q CB 0.024 28.709 28.738 -0.089 0.000 0.901 258 Q HN 0.211 nan 8.270 nan 0.000 0.422 259 S N 0.695 116.329 115.700 -0.111 0.000 2.355 259 S HA -0.113 4.394 4.470 0.061 0.000 0.222 259 S C 1.836 176.388 174.600 -0.079 0.000 1.031 259 S CA 0.845 58.987 58.200 -0.096 0.000 0.993 259 S CB -0.259 62.898 63.200 -0.071 0.000 0.859 259 S HN 0.338 nan 8.310 nan 0.000 0.453 260 L N 1.688 122.826 121.223 -0.143 0.000 2.012 260 L HA -0.147 4.230 4.340 0.061 0.000 0.210 260 L C 2.483 179.317 176.870 -0.059 0.000 1.073 260 L CA 1.754 56.489 54.840 -0.176 0.000 0.748 260 L CB -0.289 41.498 42.059 -0.454 0.000 0.891 260 L HN 0.190 nan 8.230 nan 0.000 0.431 261 R N 0.004 120.458 120.500 -0.076 0.000 2.083 261 R HA -0.270 4.106 4.340 0.061 0.000 0.237 261 R C 2.491 178.801 176.300 0.018 0.000 1.137 261 R CA 2.236 58.330 56.100 -0.010 0.000 0.951 261 R CB -0.321 29.849 30.300 -0.217 0.000 0.851 261 R HN 0.388 nan 8.270 nan 0.000 0.434 262 K N 0.133 120.519 120.400 -0.023 0.000 2.032 262 K HA -0.180 4.176 4.320 0.061 0.000 0.209 262 K C 2.143 178.811 176.600 0.113 0.000 1.048 262 K CA 2.041 58.336 56.287 0.014 0.000 0.927 262 K CB -0.090 32.384 32.500 -0.044 0.000 0.712 262 K HN 0.215 nan 8.250 nan 0.000 0.441 263 M N 0.281 119.963 119.600 0.137 0.000 2.117 263 M HA -0.163 4.353 4.480 0.061 0.000 0.262 263 M C 2.169 178.565 176.300 0.160 0.000 1.065 263 M CA 1.302 56.713 55.300 0.184 0.000 1.114 263 M CB -0.103 32.592 32.600 0.158 0.000 1.361 263 M HN 0.027 nan 8.290 nan 0.000 0.408 264 V N 0.661 120.696 119.914 0.200 0.000 2.343 264 V HA -0.264 3.892 4.120 0.061 0.000 0.247 264 V C 2.185 178.431 176.094 0.253 0.000 1.051 264 V CA 1.724 64.184 62.300 0.268 0.000 1.036 264 V CB -0.522 31.574 31.823 0.455 0.000 0.654 264 V HN 0.408 nan 8.190 nan 0.000 0.451 265 I N 0.073 120.794 120.570 0.251 0.000 2.179 265 I HA -0.247 3.960 4.170 0.061 0.000 0.242 265 I C 2.300 178.496 176.117 0.131 0.000 1.088 265 I CA 1.695 63.108 61.300 0.187 0.000 1.357 265 I CB -0.482 37.585 38.000 0.112 0.000 1.051 265 I HN 0.301 nan 8.210 nan 0.000 0.409 266 D N 0.792 121.265 120.400 0.122 0.000 2.149 266 D HA -0.168 4.508 4.640 0.061 0.000 0.198 266 D C 2.181 178.523 176.300 0.070 0.000 0.990 266 D CA 1.461 55.519 54.000 0.097 0.000 0.839 266 D CB -0.174 40.701 40.800 0.125 0.000 0.948 266 D HN 0.353 nan 8.370 nan 0.000 0.460 267 I N -0.091 120.525 120.570 0.077 0.000 2.277 267 I HA -0.180 4.026 4.170 0.061 0.000 0.243 267 I C 2.362 178.519 176.117 0.067 0.000 1.094 267 I CA 0.451 61.781 61.300 0.050 0.000 1.393 267 I CB -0.057 37.967 38.000 0.039 0.000 1.078 267 I HN -0.128 nan 8.210 nan 0.000 0.417 268 V N 1.058 121.035 119.914 0.104 0.000 2.427 268 V HA -0.246 3.911 4.120 0.061 0.000 0.248 268 V C 2.372 178.539 176.094 0.122 0.000 1.051 268 V CA 1.548 63.929 62.300 0.134 0.000 1.048 268 V CB -0.516 31.403 31.823 0.161 0.000 0.666 268 V HN 0.368 nan 8.190 nan 0.000 0.456 269 L N 0.312 121.589 121.223 0.091 0.000 2.131 269 L HA -0.140 4.236 4.340 0.061 0.000 0.210 269 L C 2.530 179.432 176.870 0.053 0.000 1.092 269 L CA 1.395 56.272 54.840 0.063 0.000 0.759 269 L CB -0.665 41.421 42.059 0.045 0.000 0.903 269 L HN 0.374 nan 8.230 nan 0.000 0.435 270 A N -0.369 122.476 122.820 0.042 0.000 2.209 270 A HA -0.108 4.248 4.320 0.061 0.000 0.212 270 A C 2.181 179.780 177.584 0.024 0.000 1.158 270 A CA 1.453 53.490 52.037 0.000 0.000 0.742 270 A CB -0.699 18.284 19.000 -0.028 0.000 0.790 270 A HN 0.507 nan 8.150 nan 0.000 0.472 271 T N -2.556 112.069 114.554 0.117 0.000 3.129 271 T HA 0.040 4.427 4.350 0.061 0.000 0.251 271 T C 0.421 175.262 174.700 0.236 0.000 1.117 271 T CA 0.336 62.570 62.100 0.224 0.000 1.034 271 T CB -0.351 68.668 68.868 0.252 0.000 0.968 271 T HN 0.300 nan 8.240 nan 0.000 0.526 272 D N 1.220 121.715 120.400 0.157 0.000 2.371 272 D HA 0.100 4.776 4.640 0.061 0.000 0.256 272 D C 1.202 177.588 176.300 0.144 0.000 1.193 272 D CA -0.470 53.612 54.000 0.137 0.000 0.881 272 D CB 0.750 41.599 40.800 0.082 0.000 1.143 272 D HN -0.074 nan 8.370 nan 0.000 0.473 273 M N 2.598 122.305 119.600 0.180 0.000 2.358 273 M HA -0.148 4.368 4.480 0.061 0.000 0.264 273 M C 1.967 178.368 176.300 0.169 0.000 1.064 273 M CA 0.807 56.232 55.300 0.208 0.000 1.093 273 M CB -1.150 31.566 32.600 0.193 0.000 1.401 273 M HN 0.565 nan 8.290 nan 0.000 0.440 274 S N -0.249 115.520 115.700 0.115 0.000 2.500 274 S HA -0.105 4.401 4.470 0.061 0.000 0.239 274 S C 1.603 176.246 174.600 0.070 0.000 0.989 274 S CA 0.831 59.084 58.200 0.088 0.000 0.951 274 S CB -0.284 62.953 63.200 0.061 0.000 0.759 274 S HN 0.521 nan 8.310 nan 0.000 0.523 275 K N -0.401 120.034 120.400 0.058 0.000 2.367 275 K HA 0.117 4.473 4.320 0.061 0.000 0.194 275 K C 1.643 178.224 176.600 -0.032 0.000 1.027 275 K CA 0.448 56.737 56.287 0.004 0.000 1.075 275 K CB -0.142 32.343 32.500 -0.024 0.000 0.845 275 K HN 0.540 nan 8.250 nan 0.000 0.529 276 H N 1.791 120.824 119.070 -0.061 0.000 2.319 276 H HA -0.123 4.470 4.556 0.061 0.000 0.297 276 H C 1.906 177.226 175.328 -0.013 0.000 1.097 276 H CA 1.964 57.974 56.048 -0.062 0.000 1.285 276 H CB 0.146 29.985 29.762 0.128 0.000 1.368 276 H HN -0.039 nan 8.280 nan 0.000 0.495 277 M N 0.212 119.719 119.600 -0.155 0.000 2.159 277 M HA -0.133 4.383 4.480 0.061 0.000 0.263 277 M C 1.752 177.957 176.300 -0.159 0.000 1.063 277 M CA 1.155 56.342 55.300 -0.187 0.000 1.110 277 M CB -0.786 31.806 32.600 -0.014 0.000 1.374 277 M HN 0.374 nan 8.290 nan 0.000 0.411 278 N N 0.626 119.262 118.700 -0.106 0.000 2.216 278 N HA 0.000 4.777 4.740 0.061 0.000 0.183 278 N C 1.917 177.367 175.510 -0.101 0.000 1.017 278 N CA 0.913 53.915 53.050 -0.079 0.000 0.861 278 N CB -0.417 38.041 38.487 -0.047 0.000 0.986 278 N HN 0.313 nan 8.380 nan 0.000 0.428 279 L N 0.115 121.252 121.223 -0.144 0.000 2.017 279 L HA -0.154 4.222 4.340 0.061 0.000 0.208 279 L C 2.180 178.975 176.870 -0.126 0.000 1.073 279 L CA 0.755 55.510 54.840 -0.142 0.000 0.745 279 L CB -0.429 41.501 42.059 -0.215 0.000 0.894 279 L HN 0.150 nan 8.230 nan 0.000 0.432 280 L N 0.012 121.117 121.223 -0.197 0.000 2.046 280 L HA -0.169 4.207 4.340 0.061 0.000 0.208 280 L C 2.609 179.429 176.870 -0.082 0.000 1.077 280 L CA 2.078 56.828 54.840 -0.151 0.000 0.747 280 L CB -0.812 41.084 42.059 -0.271 0.000 0.896 280 L HN 0.171 nan 8.230 nan 0.000 0.432 281 A N -0.747 122.023 122.820 -0.084 0.000 1.877 281 A HA -0.222 4.134 4.320 0.061 0.000 0.216 281 A C 1.982 179.546 177.584 -0.034 0.000 1.186 281 A CA 1.945 53.955 52.037 -0.046 0.000 0.620 281 A CB -0.852 18.124 19.000 -0.040 0.000 0.822 281 A HN 0.555 nan 8.150 nan 0.000 0.443 282 D N -0.509 119.867 120.400 -0.039 0.000 2.178 282 D HA -0.099 4.577 4.640 0.061 0.000 0.202 282 D C 1.801 178.088 176.300 -0.021 0.000 0.974 282 D CA 1.011 54.995 54.000 -0.028 0.000 0.841 282 D CB -0.388 40.395 40.800 -0.029 0.000 0.953 282 D HN 0.347 nan 8.370 nan 0.000 0.478 283 L N 1.256 122.467 121.223 -0.019 0.000 2.046 283 L HA -0.147 4.229 4.340 0.061 0.000 0.208 283 L C 1.906 178.770 176.870 -0.011 0.000 1.077 283 L CA 1.741 56.580 54.840 -0.002 0.000 0.747 283 L CB -0.211 41.864 42.059 0.026 0.000 0.896 283 L HN -0.153 nan 8.230 nan 0.000 0.432 284 K N -1.532 118.861 120.400 -0.012 0.000 2.097 284 K HA -0.097 4.259 4.320 0.061 0.000 0.205 284 K C 1.889 178.479 176.600 -0.016 0.000 1.050 284 K CA 1.701 57.982 56.287 -0.010 0.000 0.938 284 K CB -0.362 32.136 32.500 -0.004 0.000 0.718 284 K HN 0.334 nan 8.250 nan 0.000 0.442 285 T N 1.742 116.286 114.554 -0.017 0.000 2.746 285 T HA -0.163 4.223 4.350 0.061 0.000 0.267 285 T C 1.723 176.409 174.700 -0.023 0.000 1.039 285 T CA 1.359 63.448 62.100 -0.018 0.000 1.142 285 T CB -0.102 68.757 68.868 -0.016 0.000 0.866 285 T HN 0.277 nan 8.240 nan 0.000 0.444 286 M N 0.955 120.539 119.600 -0.026 0.000 2.159 286 M HA -0.083 4.433 4.480 0.061 0.000 0.263 286 M C 2.075 178.348 176.300 -0.046 0.000 1.063 286 M CA 1.425 56.704 55.300 -0.035 0.000 1.110 286 M CB -0.275 32.303 32.600 -0.036 0.000 1.374 286 M HN 0.058 nan 8.290 nan 0.000 0.411 287 V N 1.114 121.000 119.914 -0.047 0.000 2.407 287 V HA -0.266 3.890 4.120 0.061 0.000 0.248 287 V C 1.974 178.040 176.094 -0.046 0.000 1.055 287 V CA 2.190 64.457 62.300 -0.055 0.000 1.049 287 V CB -0.843 30.952 31.823 -0.046 0.000 0.662 287 V HN 0.567 nan 8.190 nan 0.000 0.455 288 E N 0.219 120.398 120.200 -0.035 0.000 2.107 288 E HA -0.134 4.253 4.350 0.061 0.000 0.191 288 E C 2.078 178.658 176.600 -0.033 0.000 0.982 288 E CA 1.611 57.992 56.400 -0.031 0.000 0.809 288 E CB -0.188 29.499 29.700 -0.022 0.000 0.756 288 E HN 0.765 nan 8.360 nan 0.000 0.459 289 T N -0.780 113.754 114.554 -0.033 0.000 3.122 289 T HA 0.078 4.464 4.350 0.061 0.000 0.250 289 T C 0.629 175.304 174.700 -0.041 0.000 1.067 289 T CA -0.416 61.664 62.100 -0.033 0.000 0.966 289 T CB -0.084 68.768 68.868 -0.027 0.000 1.002 289 T HN -0.088 nan 8.240 nan 0.000 0.542 290 K N 2.224 122.594 120.400 -0.049 0.000 2.504 290 K HA -0.032 4.324 4.320 0.061 0.000 0.278 290 K C -0.841 175.725 176.600 -0.058 0.000 1.025 290 K CA 0.493 56.744 56.287 -0.061 0.000 1.093 290 K CB 0.230 32.687 32.500 -0.072 0.000 0.873 290 K HN 0.300 nan 8.250 nan 0.000 0.483 291 K N 3.660 124.024 120.400 -0.060 0.000 2.292 291 K HA 0.392 4.748 4.320 0.061 0.000 0.257 291 K C -0.884 175.678 176.600 -0.064 0.000 0.940 291 K CA -0.930 55.324 56.287 -0.056 0.000 0.811 291 K CB 2.044 34.515 32.500 -0.049 0.000 1.120 291 K HN 0.463 nan 8.250 nan 0.000 0.428 292 V N -1.758 118.120 119.914 -0.060 0.000 3.181 292 V HA 0.597 4.753 4.120 0.061 0.000 0.308 292 V C 0.150 176.213 176.094 -0.052 0.000 1.214 292 V CA -1.053 61.209 62.300 -0.062 0.000 1.053 292 V CB 1.473 33.258 31.823 -0.064 0.000 1.069 292 V HN 0.892 nan 8.190 nan 0.000 0.441 293 T N -0.673 113.850 114.554 -0.051 0.000 2.729 293 T HA 0.264 4.650 4.350 0.061 0.000 0.298 293 T C 1.418 176.096 174.700 -0.036 0.000 1.013 293 T CA 0.396 62.471 62.100 -0.042 0.000 0.957 293 T CB 0.658 69.501 68.868 -0.041 0.000 1.130 293 T HN 1.656 nan 8.240 nan 0.000 0.526 294 S N -0.234 115.448 115.700 -0.030 0.000 2.447 294 S HA -0.070 4.436 4.470 0.061 0.000 0.233 294 S C 1.855 176.440 174.600 -0.024 0.000 1.006 294 S CA 0.742 58.926 58.200 -0.026 0.000 0.957 294 S CB -0.781 62.406 63.200 -0.022 0.000 0.773 294 S HN 0.647 nan 8.310 nan 0.000 0.507 295 S N 0.739 116.423 115.700 -0.026 0.000 2.593 295 S HA 0.455 4.961 4.470 0.061 0.000 0.217 295 S C 1.316 175.901 174.600 -0.025 0.000 0.966 295 S CA 0.269 58.456 58.200 -0.023 0.000 0.914 295 S CB -0.022 63.164 63.200 -0.023 0.000 0.776 295 S HN 1.043 nan 8.310 nan 0.000 0.523 296 G N 1.359 110.140 108.800 -0.032 0.000 2.149 296 G HA2 -0.229 3.767 3.960 0.061 0.000 0.235 296 G HA3 -0.229 3.767 3.960 0.061 0.000 0.235 296 G C -0.025 174.844 174.900 -0.052 0.000 1.018 296 G CA -0.060 45.018 45.100 -0.037 0.000 0.728 296 G HN 0.402 nan 8.290 nan 0.000 0.508 297 V N 1.385 121.265 119.914 -0.057 0.000 2.546 297 V HA 0.413 4.569 4.120 0.061 0.000 0.284 297 V C 1.390 177.430 176.094 -0.091 0.000 1.050 297 V CA -0.733 61.524 62.300 -0.072 0.000 0.981 297 V CB 1.708 33.492 31.823 -0.065 0.000 0.990 297 V HN 0.350 nan 8.190 nan 0.000 0.474 298 L N 5.511 126.664 121.223 -0.117 0.000 2.462 298 L HA 0.213 4.589 4.340 0.061 0.000 0.272 298 L C -0.261 176.525 176.870 -0.140 0.000 1.166 298 L CA 0.049 54.808 54.840 -0.136 0.000 0.880 298 L CB 0.470 42.428 42.059 -0.168 0.000 1.142 298 L HN 0.502 nan 8.230 nan 0.000 0.473 299 L N 6.860 128.015 121.223 -0.114 0.000 2.272 299 L HA 0.389 4.765 4.340 0.061 0.000 0.284 299 L C -0.522 176.287 176.870 -0.102 0.000 1.045 299 L CA -0.183 54.596 54.840 -0.102 0.000 0.842 299 L CB 0.589 42.604 42.059 -0.073 0.000 1.224 299 L HN 0.480 nan 8.230 nan 0.000 0.430 300 L N 3.136 124.284 121.223 -0.125 0.000 2.353 300 L HA 0.288 4.665 4.340 0.061 0.000 0.270 300 L C 0.288 177.116 176.870 -0.071 0.000 1.003 300 L CA -0.262 54.516 54.840 -0.103 0.000 0.862 300 L CB 1.843 43.814 42.059 -0.146 0.000 1.221 300 L HN 0.421 nan 8.230 nan 0.000 0.430 301 D N 1.417 121.795 120.400 -0.037 0.000 2.259 301 D HA -0.051 4.625 4.640 0.061 0.000 0.216 301 D C 0.688 177.001 176.300 0.022 0.000 0.961 301 D CA 0.813 54.806 54.000 -0.012 0.000 0.878 301 D CB 0.508 41.301 40.800 -0.010 0.000 1.009 301 D HN 0.654 nan 8.370 nan 0.000 0.490 302 N N -1.445 117.274 118.700 0.032 0.000 2.476 302 N HA 0.059 4.835 4.740 0.061 0.000 0.276 302 N C 0.459 176.035 175.510 0.110 0.000 1.204 302 N CA -0.647 52.448 53.050 0.075 0.000 0.974 302 N CB 0.024 38.551 38.487 0.066 0.000 1.204 302 N HN -0.063 nan 8.380 nan 0.000 0.543 303 Y N 0.383 120.702 120.300 0.032 0.000 2.128 303 Y HA -0.218 4.369 4.550 0.061 0.000 0.284 303 Y C 2.604 178.533 175.900 0.050 0.000 1.154 303 Y CA 2.283 60.410 58.100 0.045 0.000 1.149 303 Y CB -0.714 37.766 38.460 0.034 0.000 0.976 303 Y HN 0.677 nan 8.280 nan 0.000 0.505 304 S N -0.108 115.608 115.700 0.028 0.000 2.372 304 S HA -0.253 4.254 4.470 0.061 0.000 0.227 304 S C 1.769 176.314 174.600 -0.093 0.000 1.044 304 S CA 2.101 60.273 58.200 -0.046 0.000 1.050 304 S CB -0.575 62.645 63.200 0.033 0.000 0.901 304 S HN 0.640 nan 8.310 nan 0.000 0.447 305 D N 0.420 120.791 120.400 -0.047 0.000 2.117 305 D HA -0.018 4.659 4.640 0.061 0.000 0.198 305 D C 2.336 178.624 176.300 -0.021 0.000 0.982 305 D CA 0.949 54.930 54.000 -0.032 0.000 0.828 305 D CB -0.332 40.456 40.800 -0.020 0.000 0.967 305 D HN 0.445 nan 8.370 nan 0.000 0.464 306 R N 0.010 120.496 120.500 -0.024 0.000 2.075 306 R HA -0.039 4.337 4.340 0.061 0.000 0.232 306 R C 2.261 178.582 176.300 0.034 0.000 1.126 306 R CA 0.506 56.672 56.100 0.110 0.000 0.963 306 R CB -0.280 30.117 30.300 0.161 0.000 0.858 306 R HN 0.100 nan 8.270 nan 0.000 0.435 307 I N 1.383 121.783 120.570 -0.285 0.000 2.394 307 I HA -0.237 3.969 4.170 0.061 0.000 0.251 307 I C 2.429 178.458 176.117 -0.147 0.000 1.136 307 I CA 1.392 62.492 61.300 -0.334 0.000 1.425 307 I CB -0.287 37.266 38.000 -0.745 0.000 1.079 307 I HN 0.176 nan 8.210 nan 0.000 0.425 308 Q N -0.252 119.485 119.800 -0.105 0.000 2.084 308 Q HA -0.171 4.205 4.340 0.061 0.000 0.202 308 Q C 2.091 178.113 176.000 0.038 0.000 0.978 308 Q CA 2.318 58.100 55.803 -0.034 0.000 0.844 308 Q CB -0.127 28.595 28.738 -0.027 0.000 0.898 308 Q HN 0.378 nan 8.270 nan 0.000 0.426 309 V N 1.001 120.975 119.914 0.100 0.000 2.358 309 V HA -0.244 3.912 4.120 0.061 0.000 0.246 309 V C 2.334 178.551 176.094 0.206 0.000 1.047 309 V CA 1.470 63.907 62.300 0.230 0.000 1.035 309 V CB -0.451 31.561 31.823 0.315 0.000 0.658 309 V HN 0.393 nan 8.190 nan 0.000 0.452 310 L N -0.637 120.611 121.223 0.041 0.000 2.093 310 L HA -0.222 4.154 4.340 0.061 0.000 0.208 310 L C 2.649 179.478 176.870 -0.068 0.000 1.085 310 L CA 1.526 56.297 54.840 -0.116 0.000 0.755 310 L CB -0.563 41.340 42.059 -0.260 0.000 0.904 310 L HN 0.365 nan 8.230 nan 0.000 0.435 311 Q N -0.279 119.498 119.800 -0.038 0.000 2.050 311 Q HA -0.178 4.198 4.340 0.061 0.000 0.202 311 Q C 2.039 178.026 176.000 -0.021 0.000 0.980 311 Q CA 1.417 57.201 55.803 -0.031 0.000 0.840 311 Q CB -0.122 28.595 28.738 -0.034 0.000 0.898 311 Q HN 0.481 nan 8.270 nan 0.000 0.424 312 N N 0.306 119.010 118.700 0.007 0.000 2.244 312 N HA -0.127 4.649 4.740 0.061 0.000 0.183 312 N C 1.668 177.048 175.510 -0.216 0.000 1.016 312 N CA 0.869 53.921 53.050 0.004 0.000 0.866 312 N CB -0.093 38.468 38.487 0.123 0.000 0.980 312 N HN 0.293 nan 8.380 nan 0.000 0.430 313 M N 0.644 120.096 119.600 -0.247 0.000 2.067 313 M HA -0.128 4.388 4.480 0.061 0.000 0.260 313 M C 1.749 177.824 176.300 -0.375 0.000 1.069 313 M CA 1.422 56.398 55.300 -0.540 0.000 1.117 313 M CB 0.035 32.504 32.600 -0.220 0.000 1.334 313 M HN -0.147 nan 8.290 nan 0.000 0.407 314 V N -0.260 119.534 119.914 -0.200 0.000 2.515 314 V HA -0.261 3.896 4.120 0.061 0.000 0.250 314 V C 2.287 178.290 176.094 -0.151 0.000 1.058 314 V CA 2.174 64.374 62.300 -0.167 0.000 1.064 314 V CB -1.277 30.470 31.823 -0.128 0.000 0.675 314 V HN 0.605 nan 8.190 nan 0.000 0.461 315 H N -0.466 118.481 119.070 -0.204 0.000 2.353 315 H HA -0.175 4.419 4.556 0.064 0.000 0.300 315 H C 2.263 177.468 175.328 -0.205 0.000 1.090 315 H CA 2.296 58.254 56.048 -0.150 0.000 1.327 315 H CB -0.515 29.191 29.762 -0.094 0.000 1.383 315 H HN 0.391 nan 8.280 nan 0.000 0.508 316 C N 0.350 119.386 119.300 -0.441 0.000 2.429 316 C HA -0.032 4.465 4.460 0.061 0.000 0.277 316 C C 3.106 177.992 174.990 -0.173 0.000 1.262 316 C CA 1.035 59.639 59.018 -0.690 0.000 1.733 316 C CB -1.351 25.539 27.740 -1.416 0.000 2.010 316 C HN 0.791 nan 8.230 nan 0.000 0.483 317 A N 0.178 122.916 122.820 -0.136 0.000 1.933 317 A HA -0.240 4.117 4.320 0.061 0.000 0.218 317 A C 1.852 179.395 177.584 -0.068 0.000 1.175 317 A CA 2.314 54.350 52.037 -0.002 0.000 0.628 317 A CB -0.684 18.268 19.000 -0.080 0.000 0.814 317 A HN 0.568 nan 8.150 nan 0.000 0.444 318 D N -0.452 119.871 120.400 -0.128 0.000 2.178 318 D HA -0.048 4.628 4.640 0.061 0.000 0.202 318 D C 1.065 177.381 176.300 0.027 0.000 0.974 318 D CA 0.834 54.809 54.000 -0.041 0.000 0.841 318 D CB -0.093 40.680 40.800 -0.045 0.000 0.953 318 D HN 0.393 nan 8.370 nan 0.000 0.478 319 L N 0.362 121.559 121.223 -0.042 0.000 3.034 319 L HA 0.213 4.590 4.340 0.061 0.000 0.245 319 L C 1.278 178.272 176.870 0.207 0.000 1.295 319 L CA -0.063 54.796 54.840 0.032 0.000 1.068 319 L CB 0.275 42.241 42.059 -0.154 0.000 1.426 319 L HN 0.008 nan 8.230 nan 0.000 0.531 320 S N -3.093 112.696 115.700 0.148 0.000 2.517 320 S HA -0.008 4.498 4.470 0.061 0.000 0.214 320 S C 1.221 175.750 174.600 -0.118 0.000 0.991 320 S CA -0.073 58.205 58.200 0.131 0.000 0.906 320 S CB -0.189 63.082 63.200 0.118 0.000 0.789 320 S HN 0.505 nan 8.310 nan 0.000 0.513 321 N N 3.154 121.764 118.700 -0.151 0.000 2.061 321 N HA -0.067 4.709 4.740 0.061 0.000 0.193 321 N C -1.328 173.968 175.510 -0.358 0.000 1.030 321 N CA 1.613 54.569 53.050 -0.157 0.000 0.856 321 N CB -1.000 37.483 38.487 -0.008 0.000 1.023 321 N HN 0.428 nan 8.380 nan 0.000 0.424 322 P HA -0.055 nan 4.420 nan 0.000 0.234 322 P C 0.861 177.852 177.300 -0.516 0.000 1.167 322 P CA 1.139 63.530 63.100 -1.182 0.000 0.763 322 P CB -0.020 31.250 31.700 -0.716 0.000 0.835 323 T N -5.229 109.126 114.554 -0.332 0.000 3.086 323 T HA 0.156 4.542 4.350 0.061 0.000 0.250 323 T C 0.826 175.543 174.700 0.028 0.000 1.074 323 T CA -0.086 61.892 62.100 -0.203 0.000 0.988 323 T CB -0.210 68.411 68.868 -0.411 0.000 0.988 323 T HN -0.150 nan 8.240 nan 0.000 0.530 324 K N 2.110 122.487 120.400 -0.038 0.000 2.090 324 K HA 0.453 4.810 4.320 0.061 0.000 0.249 324 K C -2.817 173.830 176.600 0.078 0.000 0.995 324 K CA -2.766 53.514 56.287 -0.011 0.000 0.914 324 K CB 0.355 32.825 32.500 -0.050 0.000 1.057 324 K HN 0.023 nan 8.250 nan 0.000 0.462 325 P HA -0.102 nan 4.420 nan 0.000 0.263 325 P C 0.958 178.299 177.300 0.068 0.000 1.175 325 P CA 0.018 63.156 63.100 0.062 0.000 0.761 325 P CB 0.356 32.086 31.700 0.050 0.000 0.794 326 L N 4.142 125.367 121.223 0.004 0.000 2.051 326 L HA -0.269 4.108 4.340 0.061 0.000 0.214 326 L C 2.329 179.122 176.870 -0.129 0.000 1.076 326 L CA 2.022 56.813 54.840 -0.081 0.000 0.758 326 L CB -1.129 40.708 42.059 -0.369 0.000 0.890 326 L HN 0.463 nan 8.230 nan 0.000 0.433 327 Q N -1.038 118.675 119.800 -0.145 0.000 2.135 327 Q HA -0.223 4.153 4.340 0.061 0.000 0.204 327 Q C 2.200 178.134 176.000 -0.111 0.000 0.981 327 Q CA 2.092 57.797 55.803 -0.164 0.000 0.856 327 Q CB -0.158 28.484 28.738 -0.159 0.000 0.902 327 Q HN 0.650 nan 8.270 nan 0.000 0.425 328 L N -0.653 120.577 121.223 0.011 0.000 2.044 328 L HA -0.152 4.225 4.340 0.061 0.000 0.205 328 L C 2.495 179.511 176.870 0.243 0.000 1.075 328 L CA 0.980 55.889 54.840 0.115 0.000 0.747 328 L CB -0.758 41.433 42.059 0.220 0.000 0.903 328 L HN 0.340 nan 8.230 nan 0.000 0.435 329 Y N 1.723 122.137 120.300 0.190 0.000 2.114 329 Y HA -0.267 4.316 4.550 0.054 0.000 0.282 329 Y C 2.673 178.717 175.900 0.240 0.000 1.165 329 Y CA 1.510 59.793 58.100 0.304 0.000 1.148 329 Y CB -0.527 38.072 38.460 0.231 0.000 0.972 329 Y HN 0.045 nan 8.280 nan 0.000 0.504 330 R N -0.176 120.350 120.500 0.043 0.000 2.120 330 R HA -0.180 4.196 4.340 0.061 0.000 0.234 330 R C 2.351 178.605 176.300 -0.076 0.000 1.123 330 R CA 1.664 57.712 56.100 -0.087 0.000 0.975 330 R CB -0.289 29.889 30.300 -0.204 0.000 0.866 330 R HN 0.527 nan 8.270 nan 0.000 0.446 331 Q N -0.825 118.863 119.800 -0.187 0.000 2.119 331 Q HA -0.171 4.205 4.340 0.061 0.000 0.201 331 Q C 1.752 177.617 176.000 -0.225 0.000 0.972 331 Q CA 1.426 56.977 55.803 -0.420 0.000 0.847 331 Q CB -0.062 28.071 28.738 -1.009 0.000 0.903 331 Q HN 0.477 nan 8.270 nan 0.000 0.433 332 W N 0.330 121.711 121.300 0.135 0.000 2.381 332 W HA -0.144 4.531 4.660 0.024 0.000 0.301 332 W C 2.432 179.047 176.519 0.161 0.000 1.205 332 W CA 0.984 58.486 57.345 0.262 0.000 1.285 332 W CB -0.245 29.442 29.460 0.378 0.000 1.133 332 W HN 0.071 nan 8.180 nan 0.000 0.521 333 T N 0.042 114.790 114.554 0.324 0.000 2.720 333 T HA -0.215 4.171 4.350 0.061 0.000 0.268 333 T C 1.079 175.760 174.700 -0.031 0.000 1.037 333 T CA 1.813 63.973 62.100 0.101 0.000 1.144 333 T CB -0.494 68.407 68.868 0.055 0.000 0.864 333 T HN 0.037 nan 8.240 nan 0.000 0.444 334 D N 0.666 121.047 120.400 -0.031 0.000 2.144 334 D HA -0.022 4.654 4.640 0.061 0.000 0.199 334 D C 2.411 178.644 176.300 -0.113 0.000 0.984 334 D CA 0.916 54.862 54.000 -0.090 0.000 0.834 334 D CB -0.140 40.594 40.800 -0.110 0.000 0.955 334 D HN 0.340 nan 8.370 nan 0.000 0.465 335 R N -0.179 120.298 120.500 -0.038 0.000 2.073 335 R HA -0.017 4.359 4.340 0.061 0.000 0.229 335 R C 2.292 178.534 176.300 -0.096 0.000 1.120 335 R CA 0.415 56.516 56.100 0.001 0.000 0.967 335 R CB -0.248 30.144 30.300 0.153 0.000 0.862 335 R HN 0.117 nan 8.270 nan 0.000 0.436 336 I N 0.653 121.101 120.570 -0.204 0.000 2.252 336 I HA -0.240 3.967 4.170 0.061 0.000 0.245 336 I C 1.864 177.469 176.117 -0.853 0.000 1.102 336 I CA 1.488 62.339 61.300 -0.749 0.000 1.385 336 I CB 0.016 37.334 38.000 -1.136 0.000 1.064 336 I HN 0.103 nan 8.210 nan 0.000 0.414 337 M N -0.267 118.958 119.600 -0.625 0.000 2.117 337 M HA -0.214 4.302 4.480 0.061 0.000 0.262 337 M C 2.248 178.042 176.300 -0.844 0.000 1.065 337 M CA 1.599 56.429 55.300 -0.783 0.000 1.114 337 M CB -1.560 30.629 32.600 -0.686 0.000 1.361 337 M HN 0.393 nan 8.290 nan 0.000 0.408 338 E N 0.250 120.177 120.200 -0.455 0.000 2.110 338 E HA -0.226 4.160 4.350 0.061 0.000 0.193 338 E C 1.967 178.493 176.600 -0.123 0.000 0.988 338 E CA 1.333 57.601 56.400 -0.221 0.000 0.804 338 E CB 0.064 29.702 29.700 -0.102 0.000 0.745 338 E HN 0.587 nan 8.360 nan 0.000 0.458 339 E N -0.613 119.488 120.200 -0.165 0.000 2.028 339 E HA -0.170 4.216 4.350 0.061 0.000 0.191 339 E C 1.844 178.496 176.600 0.086 0.000 0.988 339 E CA 1.032 57.401 56.400 -0.051 0.000 0.799 339 E CB -0.105 29.536 29.700 -0.098 0.000 0.755 339 E HN 0.254 nan 8.360 nan 0.000 0.447 340 F N 0.245 120.106 119.950 -0.149 0.000 2.126 340 F HA -0.201 4.365 4.527 0.065 0.000 0.299 340 F C 2.180 178.027 175.800 0.079 0.000 1.096 340 F CA 0.869 58.816 58.000 -0.089 0.000 1.255 340 F CB -0.944 37.958 39.000 -0.165 0.000 0.997 340 F HN 0.132 nan 8.300 nan 0.000 0.479 341 F N 0.237 120.263 119.950 0.127 0.000 2.186 341 F HA -0.118 4.447 4.527 0.064 0.000 0.299 341 F C 2.454 178.262 175.800 0.013 0.000 1.090 341 F CA 0.777 58.798 58.000 0.035 0.000 1.307 341 F CB -1.437 37.560 39.000 -0.005 0.000 1.019 341 F HN -0.067 nan 8.300 nan 0.000 0.489 342 R N 0.061 120.680 120.500 0.198 0.000 2.096 342 R HA -0.191 4.185 4.340 0.061 0.000 0.235 342 R C 2.255 178.582 176.300 0.045 0.000 1.127 342 R CA 1.479 57.639 56.100 0.099 0.000 0.968 342 R CB -0.481 29.860 30.300 0.069 0.000 0.861 342 R HN 0.374 nan 8.270 nan 0.000 0.440 343 Q N -0.387 119.428 119.800 0.025 0.000 2.050 343 Q HA -0.118 4.258 4.340 0.061 0.000 0.202 343 Q C 1.988 177.987 176.000 -0.001 0.000 0.980 343 Q CA 1.832 57.570 55.803 -0.108 0.000 0.840 343 Q CB -0.283 28.374 28.738 -0.135 0.000 0.898 343 Q HN 0.416 nan 8.270 nan 0.000 0.424 344 G N 0.552 109.398 108.800 0.077 0.000 2.442 344 G HA2 -0.272 3.724 3.960 0.061 0.000 0.219 344 G HA3 -0.272 3.724 3.960 0.061 0.000 0.219 344 G C 0.935 175.880 174.900 0.075 0.000 1.141 344 G CA 1.065 46.218 45.100 0.087 0.000 0.763 344 G HN 0.398 nan 8.290 nan 0.000 0.554 345 D N 0.272 120.712 120.400 0.066 0.000 2.178 345 D HA -0.023 4.653 4.640 0.061 0.000 0.202 345 D C 2.687 179.036 176.300 0.080 0.000 0.974 345 D CA 0.525 54.560 54.000 0.058 0.000 0.841 345 D CB -0.155 40.676 40.800 0.050 0.000 0.953 345 D HN 0.269 nan 8.370 nan 0.000 0.478 346 R N 0.515 121.070 120.500 0.092 0.000 2.073 346 R HA -0.023 4.353 4.340 0.061 0.000 0.229 346 R C 2.169 178.597 176.300 0.214 0.000 1.120 346 R CA 0.860 57.049 56.100 0.149 0.000 0.967 346 R CB -0.025 30.362 30.300 0.145 0.000 0.862 346 R HN 0.276 nan 8.270 nan 0.000 0.436 347 E N 0.106 120.447 120.200 0.235 0.000 2.106 347 E HA -0.190 4.197 4.350 0.061 0.000 0.192 347 E C 2.053 178.722 176.600 0.115 0.000 0.984 347 E CA 0.783 57.309 56.400 0.210 0.000 0.806 347 E CB -0.028 29.794 29.700 0.203 0.000 0.750 347 E HN 0.205 nan 8.360 nan 0.000 0.458 348 R N 1.358 121.915 120.500 0.095 0.000 2.075 348 R HA -0.158 4.218 4.340 0.061 0.000 0.232 348 R C 2.188 178.525 176.300 0.061 0.000 1.126 348 R CA 1.712 57.854 56.100 0.070 0.000 0.963 348 R CB -0.035 30.306 30.300 0.069 0.000 0.858 348 R HN 0.256 nan 8.270 nan 0.000 0.435 349 E N -0.439 119.802 120.200 0.069 0.000 2.427 349 E HA -0.157 4.229 4.350 0.061 0.000 0.196 349 E C 1.558 178.189 176.600 0.051 0.000 1.028 349 E CA 0.591 57.025 56.400 0.057 0.000 0.864 349 E CB 0.015 29.751 29.700 0.059 0.000 0.813 349 E HN 0.281 nan 8.360 nan 0.000 0.514 350 R N -0.040 120.496 120.500 0.059 0.000 2.280 350 R HA 0.100 4.476 4.340 0.061 0.000 0.195 350 R C 0.838 177.151 176.300 0.022 0.000 0.935 350 R CA 0.549 56.673 56.100 0.039 0.000 1.033 350 R CB 0.511 30.834 30.300 0.039 0.000 0.964 350 R HN 0.362 nan 8.270 nan 0.000 0.489 351 G N 1.297 110.114 108.800 0.028 0.000 2.149 351 G HA2 -0.275 3.722 3.960 0.061 0.000 0.235 351 G HA3 -0.275 3.722 3.960 0.061 0.000 0.235 351 G C 0.032 174.940 174.900 0.014 0.000 1.018 351 G CA 0.003 45.114 45.100 0.018 0.000 0.728 351 G HN 0.127 nan 8.290 nan 0.000 0.508 352 M N -0.016 119.597 119.600 0.022 0.000 2.359 352 M HA 0.411 4.927 4.480 0.061 0.000 0.322 352 M C 0.663 176.978 176.300 0.025 0.000 1.166 352 M CA -0.551 54.758 55.300 0.015 0.000 1.067 352 M CB 1.021 33.629 32.600 0.013 0.000 1.523 352 M HN 0.240 nan 8.290 nan 0.000 0.467 353 E N 1.814 122.023 120.200 0.016 0.000 2.366 353 E HA 0.144 4.530 4.350 0.061 0.000 0.266 353 E C -1.139 175.480 176.600 0.032 0.000 1.015 353 E CA -0.209 56.202 56.400 0.019 0.000 0.906 353 E CB 0.502 30.208 29.700 0.009 0.000 0.979 353 E HN 0.441 nan 8.360 nan 0.000 0.443 354 I N 4.085 124.676 120.570 0.035 0.000 2.533 354 I HA -0.025 4.181 4.170 0.061 0.000 0.284 354 I C 0.616 176.747 176.117 0.024 0.000 1.109 354 I CA -0.075 61.250 61.300 0.043 0.000 1.412 354 I CB 1.012 39.036 38.000 0.040 0.000 1.396 354 I HN 0.464 nan 8.210 nan 0.000 0.543 355 S N 7.580 123.291 115.700 0.019 0.000 2.569 355 S HA 0.097 4.603 4.470 0.061 0.000 0.274 355 S C -2.136 172.431 174.600 -0.055 0.000 1.353 355 S CA -0.803 57.381 58.200 -0.027 0.000 1.023 355 S CB -0.145 63.020 63.200 -0.060 0.000 0.876 355 S HN 0.422 nan 8.310 nan 0.000 0.540 356 P HA 0.071 nan 4.420 nan 0.000 0.262 356 P C 0.329 177.563 177.300 -0.110 0.000 1.182 356 P CA 0.539 63.597 63.100 -0.070 0.000 0.761 356 P CB -0.021 31.634 31.700 -0.074 0.000 0.795 357 M N -0.262 119.340 119.600 0.003 0.000 2.907 357 M HA -0.254 4.262 4.480 0.061 0.000 0.186 357 M C 0.128 176.566 176.300 0.229 0.000 0.631 357 M CA 0.699 56.065 55.300 0.110 0.000 0.700 357 M CB -2.761 29.901 32.600 0.104 0.000 2.523 357 M HN 0.338 nan 8.290 nan 0.000 0.323 358 C N -0.173 119.209 119.300 0.138 0.000 3.038 358 C HA 0.204 4.701 4.460 0.061 0.000 0.279 358 C C 0.925 176.040 174.990 0.208 0.000 1.276 358 C CA -0.219 58.944 59.018 0.241 0.000 1.697 358 C CB -0.363 27.413 27.740 0.060 0.000 2.032 358 C HN 0.431 nan 8.230 nan 0.000 0.636 359 D N 1.722 122.170 120.400 0.080 0.000 2.428 359 D HA 0.097 4.773 4.640 0.061 0.000 0.221 359 D C 1.333 177.384 176.300 -0.415 0.000 1.123 359 D CA -0.011 53.924 54.000 -0.108 0.000 0.869 359 D CB 0.708 41.488 40.800 -0.032 0.000 1.032 359 D HN 0.482 nan 8.370 nan 0.000 0.506 360 K N 3.142 123.001 120.400 -0.903 0.000 2.209 360 K HA -0.160 4.196 4.320 0.061 0.000 0.204 360 K C 0.685 176.859 176.600 -0.711 0.000 1.048 360 K CA 0.996 56.435 56.287 -1.413 0.000 0.940 360 K CB -0.061 31.605 32.500 -1.389 0.000 0.729 360 K HN 0.418 nan 8.250 nan 0.000 0.451 361 H N 0.693 119.594 119.070 -0.282 0.000 2.551 361 H HA 0.164 4.757 4.556 0.061 0.000 0.266 361 H C 0.139 175.407 175.328 -0.099 0.000 0.964 361 H CA 0.404 56.361 56.048 -0.152 0.000 1.180 361 H CB 0.297 29.997 29.762 -0.104 0.000 1.408 361 H HN 0.313 nan 8.280 nan 0.000 0.563 362 N N 0.483 119.176 118.700 -0.012 0.000 2.646 362 N HA 0.297 5.074 4.740 0.061 0.000 0.296 362 N C -0.634 174.884 175.510 0.013 0.000 1.886 362 N CA 0.010 53.066 53.050 0.011 0.000 0.855 362 N CB 1.483 39.984 38.487 0.024 0.000 1.336 362 N HN 0.077 nan 8.380 nan 0.000 0.496 363 A N 0.045 122.872 122.820 0.011 0.000 2.281 363 A HA 0.788 5.144 4.320 0.061 0.000 0.329 363 A C 0.107 177.746 177.584 0.091 0.000 1.122 363 A CA -0.402 51.686 52.037 0.086 0.000 0.850 363 A CB 0.948 20.056 19.000 0.181 0.000 1.207 363 A HN 0.068 nan 8.150 nan 0.000 0.495 364 S N 0.662 116.427 115.700 0.108 0.000 2.293 364 S HA 0.209 4.715 4.470 0.061 0.000 0.154 364 S C 0.808 175.465 174.600 0.094 0.000 1.602 364 S CA -0.481 57.772 58.200 0.088 0.000 1.260 364 S CB 0.797 64.038 63.200 0.069 0.000 1.270 364 S HN 0.515 nan 8.310 nan 0.000 0.416 365 V N 1.876 121.857 119.914 0.111 0.000 2.324 365 V HA -0.234 3.922 4.120 0.061 0.000 0.250 365 V C 2.174 178.295 176.094 0.045 0.000 1.060 365 V CA 2.078 64.431 62.300 0.088 0.000 1.042 365 V CB -0.380 31.509 31.823 0.111 0.000 0.650 365 V HN 0.549 nan 8.190 nan 0.000 0.450 366 E N -0.110 120.142 120.200 0.087 0.000 2.072 366 E HA -0.132 4.254 4.350 0.061 0.000 0.190 366 E C 2.234 178.868 176.600 0.057 0.000 0.982 366 E CA 0.937 57.405 56.400 0.114 0.000 0.803 366 E CB -0.268 29.525 29.700 0.156 0.000 0.755 366 E HN 0.527 nan 8.360 nan 0.000 0.453 367 K N 0.237 120.676 120.400 0.064 0.000 2.057 367 K HA -0.039 4.318 4.320 0.061 0.000 0.207 367 K C 2.281 178.929 176.600 0.079 0.000 1.049 367 K CA 1.333 57.662 56.287 0.071 0.000 0.931 367 K CB -0.103 32.439 32.500 0.070 0.000 0.714 367 K HN -0.049 nan 8.250 nan 0.000 0.440 368 S N 0.910 116.650 115.700 0.067 0.000 2.382 368 S HA -0.143 4.363 4.470 0.061 0.000 0.228 368 S C 1.858 176.513 174.600 0.091 0.000 1.027 368 S CA 1.071 59.319 58.200 0.080 0.000 0.991 368 S CB -0.124 63.112 63.200 0.061 0.000 0.823 368 S HN 0.259 nan 8.310 nan 0.000 0.469 369 Q N 0.700 120.494 119.800 -0.011 0.000 2.079 369 Q HA -0.000 4.376 4.340 0.061 0.000 0.200 369 Q C 2.443 178.500 176.000 0.095 0.000 0.974 369 Q CA 0.967 56.752 55.803 -0.030 0.000 0.840 369 Q CB -0.862 27.524 28.738 -0.586 0.000 0.898 369 Q HN 0.440 nan 8.270 nan 0.000 0.430 370 V N 0.368 120.324 119.914 0.070 0.000 2.407 370 V HA -0.181 3.976 4.120 0.061 0.000 0.248 370 V C 2.282 178.448 176.094 0.119 0.000 1.055 370 V CA 1.890 64.253 62.300 0.105 0.000 1.049 370 V CB -1.163 30.715 31.823 0.092 0.000 0.662 370 V HN 0.427 nan 8.190 nan 0.000 0.455 371 G N -0.851 108.058 108.800 0.182 0.000 2.402 371 G HA2 -0.285 3.712 3.960 0.061 0.000 0.216 371 G HA3 -0.285 3.712 3.960 0.061 0.000 0.216 371 G C 1.526 176.644 174.900 0.363 0.000 1.162 371 G CA 0.828 46.108 45.100 0.299 0.000 0.777 371 G HN 0.441 nan 8.290 nan 0.000 0.539 372 F N 1.642 121.674 119.950 0.137 0.000 2.095 372 F HA -0.015 4.546 4.527 0.057 0.000 0.298 372 F C 2.438 178.304 175.800 0.109 0.000 1.104 372 F CA 0.870 58.940 58.000 0.118 0.000 1.232 372 F CB -0.375 38.672 39.000 0.079 0.000 0.987 372 F HN 0.118 nan 8.300 nan 0.000 0.475 373 I N -0.093 120.499 120.570 0.037 0.000 2.202 373 I HA -0.278 3.928 4.170 0.061 0.000 0.242 373 I C 2.122 178.219 176.117 -0.035 0.000 1.091 373 I CA 1.492 62.754 61.300 -0.064 0.000 1.368 373 I CB -0.623 37.399 38.000 0.037 0.000 1.058 373 I HN 0.005 nan 8.210 nan 0.000 0.410 374 D N 0.251 120.598 120.400 -0.088 0.000 2.104 374 D HA -0.200 4.476 4.640 0.061 0.000 0.194 374 D C 2.068 178.191 176.300 -0.295 0.000 0.994 374 D CA 1.857 55.692 54.000 -0.276 0.000 0.830 374 D CB -0.301 40.173 40.800 -0.543 0.000 0.959 374 D HN 0.428 nan 8.370 nan 0.000 0.452 375 Y N -0.576 119.777 120.300 0.088 0.000 2.436 375 Y HA 0.069 4.656 4.550 0.061 0.000 0.288 375 Y C 2.080 178.050 175.900 0.117 0.000 1.112 375 Y CA 0.040 58.205 58.100 0.108 0.000 1.220 375 Y CB 0.509 39.038 38.460 0.114 0.000 1.073 375 Y HN -0.073 nan 8.280 nan 0.000 0.552 376 I N -1.971 118.695 120.570 0.160 0.000 3.393 376 I HA -0.041 4.166 4.170 0.061 0.000 0.250 376 I C 2.008 178.084 176.117 -0.068 0.000 1.122 376 I CA 0.570 61.878 61.300 0.014 0.000 1.484 376 I CB -0.997 36.948 38.000 -0.091 0.000 1.468 376 I HN -0.090 nan 8.210 nan 0.000 0.461 377 V N 0.970 120.730 119.914 -0.256 0.000 2.307 377 V HA -0.276 3.880 4.120 0.061 0.000 0.245 377 V C 2.582 178.752 176.094 0.127 0.000 1.045 377 V CA 2.254 64.465 62.300 -0.149 0.000 1.024 377 V CB -1.032 30.547 31.823 -0.405 0.000 0.651 377 V HN 0.471 nan 8.190 nan 0.000 0.449 378 H N 1.033 120.119 119.070 0.027 0.000 2.321 378 H HA -0.081 4.511 4.556 0.060 0.000 0.300 378 H C -0.216 175.189 175.328 0.129 0.000 1.087 378 H CA 2.046 58.150 56.048 0.094 0.000 1.319 378 H CB -0.984 28.797 29.762 0.031 0.000 1.379 378 H HN 0.345 nan 8.280 nan 0.000 0.501 379 P HA -0.149 nan 4.420 nan 0.000 0.218 379 P C 1.560 178.928 177.300 0.113 0.000 1.148 379 P CA 0.927 64.133 63.100 0.178 0.000 0.822 379 P CB -0.010 31.809 31.700 0.199 0.000 0.784 380 L N -1.733 119.564 121.223 0.124 0.000 2.023 380 L HA 0.009 4.385 4.340 0.061 0.000 0.205 380 L C 2.074 178.924 176.870 -0.034 0.000 1.073 380 L CA 1.713 56.587 54.840 0.056 0.000 0.745 380 L CB -1.425 40.662 42.059 0.046 0.000 0.900 380 L HN -0.086 nan 8.230 nan 0.000 0.435 381 W N 0.272 121.554 121.300 -0.029 0.000 2.425 381 W HA -0.104 4.604 4.660 0.079 0.000 0.277 381 W C 2.591 179.072 176.519 -0.064 0.000 1.231 381 W CA 1.223 58.542 57.345 -0.042 0.000 1.248 381 W CB 0.037 29.426 29.460 -0.118 0.000 1.117 381 W HN 0.324 nan 8.180 nan 0.000 0.568 382 E N -0.483 119.720 120.200 0.006 0.000 2.152 382 E HA -0.149 4.237 4.350 0.061 0.000 0.192 382 E C 1.759 178.391 176.600 0.054 0.000 0.983 382 E CA 1.656 58.032 56.400 -0.041 0.000 0.818 382 E CB -0.024 29.599 29.700 -0.128 0.000 0.758 382 E HN 0.079 nan 8.360 nan 0.000 0.467 383 T N 0.673 115.267 114.554 0.066 0.000 2.812 383 T HA -0.144 4.242 4.350 0.061 0.000 0.264 383 T C 1.258 176.001 174.700 0.073 0.000 1.042 383 T CA 0.908 63.044 62.100 0.059 0.000 1.140 383 T CB -0.444 68.455 68.868 0.052 0.000 0.870 383 T HN 0.417 nan 8.240 nan 0.000 0.445 384 W N 2.274 123.525 121.300 -0.082 0.000 2.358 384 W HA -0.140 4.557 4.660 0.062 0.000 0.303 384 W C 2.484 178.994 176.519 -0.015 0.000 1.208 384 W CA 1.287 58.572 57.345 -0.098 0.000 1.274 384 W CB -0.488 28.816 29.460 -0.259 0.000 1.138 384 W HN 0.302 nan 8.180 nan 0.000 0.515 385 A N 0.637 123.559 122.820 0.171 0.000 1.940 385 A HA -0.275 4.081 4.320 0.061 0.000 0.219 385 A C 1.615 179.193 177.584 -0.010 0.000 1.176 385 A CA 2.366 54.450 52.037 0.078 0.000 0.631 385 A CB -1.104 17.960 19.000 0.106 0.000 0.814 385 A HN 0.278 nan 8.150 nan 0.000 0.446 386 D N -0.880 119.522 120.400 0.003 0.000 2.117 386 D HA -0.088 4.589 4.640 0.061 0.000 0.198 386 D C 1.796 178.051 176.300 -0.074 0.000 0.982 386 D CA 0.969 54.974 54.000 0.008 0.000 0.828 386 D CB -0.240 40.562 40.800 0.003 0.000 0.967 386 D HN 0.322 nan 8.370 nan 0.000 0.464 387 L N 0.312 121.418 121.223 -0.195 0.000 2.083 387 L HA -0.094 4.282 4.340 0.061 0.000 0.209 387 L C 1.676 178.353 176.870 -0.322 0.000 1.083 387 L CA 1.266 55.926 54.840 -0.299 0.000 0.752 387 L CB -0.066 41.701 42.059 -0.487 0.000 0.899 387 L HN 0.099 nan 8.230 nan 0.000 0.433 388 V N -3.494 116.193 119.914 -0.378 0.000 3.121 388 V HA 0.206 4.363 4.120 0.061 0.000 0.344 388 V C 0.902 176.926 176.094 -0.116 0.000 1.390 388 V CA -0.723 61.411 62.300 -0.278 0.000 1.177 388 V CB -1.390 30.212 31.823 -0.369 0.000 1.163 388 V HN 0.343 nan 8.190 nan 0.000 0.484 389 H N 4.275 123.259 119.070 -0.143 0.000 3.173 389 H HA 0.087 4.681 4.556 0.064 0.000 0.311 389 H C -1.929 173.357 175.328 -0.071 0.000 0.972 389 H CA 0.109 56.106 56.048 -0.085 0.000 1.384 389 H CB 1.737 31.457 29.762 -0.069 0.000 1.349 389 H HN 0.375 nan 8.280 nan 0.000 0.582 390 P HA 0.136 nan 4.420 nan 0.000 0.276 390 P C 0.143 177.277 177.300 -0.276 0.000 1.585 390 P CA -0.230 62.507 63.100 -0.606 0.000 1.162 390 P CB 0.455 31.814 31.700 -0.568 0.000 1.556 391 D N 0.931 121.236 120.400 -0.157 0.000 2.264 391 D HA -0.072 4.604 4.640 0.061 0.000 0.208 391 D C 1.543 177.789 176.300 -0.091 0.000 0.966 391 D CA 1.006 54.945 54.000 -0.100 0.000 0.864 391 D CB -0.230 40.535 40.800 -0.058 0.000 0.933 391 D HN 0.232 nan 8.370 nan 0.000 0.499 392 A N 0.340 123.117 122.820 -0.072 0.000 2.345 392 A HA 0.021 4.377 4.320 0.061 0.000 0.225 392 A C 1.901 179.431 177.584 -0.088 0.000 1.243 392 A CA 0.018 52.036 52.037 -0.032 0.000 0.875 392 A CB 0.088 19.199 19.000 0.186 0.000 0.929 392 A HN -0.070 nan 8.150 nan 0.000 0.502 393 Q N 1.290 121.019 119.800 -0.119 0.000 2.077 393 Q HA -0.204 4.172 4.340 0.061 0.000 0.206 393 Q C 1.079 177.021 176.000 -0.096 0.000 0.989 393 Q CA 2.388 58.126 55.803 -0.107 0.000 0.853 393 Q CB -0.276 28.384 28.738 -0.130 0.000 0.907 393 Q HN 0.631 nan 8.270 nan 0.000 0.418 394 D N -0.602 119.729 120.400 -0.114 0.000 2.178 394 D HA -0.114 4.562 4.640 0.061 0.000 0.201 394 D C 1.889 178.100 176.300 -0.149 0.000 0.980 394 D CA 1.023 54.961 54.000 -0.104 0.000 0.842 394 D CB -0.078 40.665 40.800 -0.095 0.000 0.948 394 D HN 0.384 nan 8.370 nan 0.000 0.472 395 I N 0.277 120.686 120.570 -0.269 0.000 2.252 395 I HA -0.217 3.989 4.170 0.061 0.000 0.245 395 I C 2.294 178.241 176.117 -0.283 0.000 1.102 395 I CA 0.404 61.460 61.300 -0.406 0.000 1.385 395 I CB -0.030 37.510 38.000 -0.766 0.000 1.064 395 I HN -0.033 nan 8.210 nan 0.000 0.414 396 L N 0.654 121.769 121.223 -0.180 0.000 2.093 396 L HA -0.204 4.172 4.340 0.061 0.000 0.208 396 L C 1.897 178.754 176.870 -0.022 0.000 1.085 396 L CA 1.914 56.702 54.840 -0.086 0.000 0.755 396 L CB -0.689 41.356 42.059 -0.023 0.000 0.904 396 L HN 0.173 nan 8.230 nan 0.000 0.435 397 D N -1.447 118.937 120.400 -0.026 0.000 2.144 397 D HA -0.139 4.537 4.640 0.061 0.000 0.200 397 D C 2.043 178.354 176.300 0.018 0.000 0.978 397 D CA 1.677 55.681 54.000 0.008 0.000 0.833 397 D CB -0.124 40.675 40.800 -0.001 0.000 0.961 397 D HN 0.307 nan 8.370 nan 0.000 0.470 398 T N 1.178 115.729 114.554 -0.005 0.000 2.821 398 T HA -0.101 4.285 4.350 0.061 0.000 0.267 398 T C 1.880 176.598 174.700 0.029 0.000 1.046 398 T CA 0.333 62.446 62.100 0.021 0.000 1.139 398 T CB -0.198 68.689 68.868 0.031 0.000 0.871 398 T HN 0.025 nan 8.240 nan 0.000 0.454 399 L N 1.607 122.819 121.223 -0.019 0.000 2.017 399 L HA -0.041 4.335 4.340 0.061 0.000 0.208 399 L C 2.239 179.167 176.870 0.096 0.000 1.073 399 L CA 1.848 56.685 54.840 -0.005 0.000 0.745 399 L CB -0.636 41.384 42.059 -0.064 0.000 0.894 399 L HN 0.236 nan 8.230 nan 0.000 0.432 400 E N -0.675 119.590 120.200 0.107 0.000 2.150 400 E HA -0.207 4.180 4.350 0.061 0.000 0.193 400 E C 1.741 178.414 176.600 0.121 0.000 0.985 400 E CA 1.154 57.623 56.400 0.114 0.000 0.814 400 E CB -0.133 29.628 29.700 0.102 0.000 0.752 400 E HN 0.556 nan 8.360 nan 0.000 0.466 401 D N 0.631 121.100 120.400 0.116 0.000 2.097 401 D HA -0.123 4.553 4.640 0.061 0.000 0.195 401 D C 1.657 178.080 176.300 0.205 0.000 0.989 401 D CA 0.838 54.916 54.000 0.131 0.000 0.827 401 D CB -0.341 40.517 40.800 0.096 0.000 0.966 401 D HN 0.066 nan 8.370 nan 0.000 0.456 402 N N 0.574 119.413 118.700 0.232 0.000 2.166 402 N HA -0.131 4.645 4.740 0.061 0.000 0.186 402 N C 1.751 177.560 175.510 0.497 0.000 1.019 402 N CA 0.466 53.745 53.050 0.382 0.000 0.856 402 N CB -0.205 38.551 38.487 0.448 0.000 0.993 402 N HN 0.149 nan 8.380 nan 0.000 0.426 403 R N 1.558 122.271 120.500 0.354 0.000 2.081 403 R HA -0.087 4.289 4.340 0.061 0.000 0.235 403 R C 1.799 178.256 176.300 0.261 0.000 1.131 403 R CA 1.202 57.486 56.100 0.307 0.000 0.960 403 R CB -0.247 30.155 30.300 0.169 0.000 0.856 403 R HN 0.385 nan 8.270 nan 0.000 0.436 404 E N -0.892 119.434 120.200 0.210 0.000 2.110 404 E HA -0.225 4.162 4.350 0.061 0.000 0.193 404 E C 1.736 178.441 176.600 0.175 0.000 0.988 404 E CA 1.411 57.905 56.400 0.156 0.000 0.804 404 E CB -0.316 29.461 29.700 0.129 0.000 0.745 404 E HN 0.450 nan 8.360 nan 0.000 0.458 405 W N -0.036 121.305 121.300 0.069 0.000 2.408 405 W HA -0.190 4.518 4.660 0.080 0.000 0.311 405 W C 1.745 178.252 176.519 -0.019 0.000 1.190 405 W CA 1.531 58.873 57.345 -0.005 0.000 1.321 405 W CB -0.576 28.848 29.460 -0.061 0.000 1.143 405 W HN 0.093 nan 8.180 nan 0.000 0.501 406 Y N 0.936 121.364 120.300 0.214 0.000 2.165 406 Y HA -0.332 4.252 4.550 0.056 0.000 0.286 406 Y C 2.716 178.539 175.900 -0.128 0.000 1.155 406 Y CA 2.456 60.550 58.100 -0.010 0.000 1.164 406 Y CB -1.210 37.360 38.460 0.184 0.000 0.978 406 Y HN 0.072 nan 8.280 nan 0.000 0.513 407 Q N 0.375 120.241 119.800 0.110 0.000 2.096 407 Q HA -0.189 4.188 4.340 0.061 0.000 0.204 407 Q C 2.445 178.405 176.000 -0.066 0.000 0.982 407 Q CA 2.300 58.123 55.803 0.033 0.000 0.850 407 Q CB -0.634 28.132 28.738 0.047 0.000 0.901 407 Q HN 0.444 nan 8.270 nan 0.000 0.422 408 S N -1.121 114.493 115.700 -0.143 0.000 2.419 408 S HA -0.166 4.341 4.470 0.061 0.000 0.235 408 S C 1.888 176.316 174.600 -0.288 0.000 1.019 408 S CA 1.633 59.709 58.200 -0.206 0.000 0.982 408 S CB -1.067 61.994 63.200 -0.232 0.000 0.789 408 S HN 0.627 nan 8.310 nan 0.000 0.490 409 T N -0.352 113.951 114.554 -0.417 0.000 3.072 409 T HA 0.276 4.662 4.350 0.061 0.000 0.266 409 T C 0.689 175.288 174.700 -0.169 0.000 1.127 409 T CA 0.004 61.879 62.100 -0.375 0.000 1.107 409 T CB -0.792 67.750 68.868 -0.544 0.000 0.910 409 T HN 0.485 nan 8.240 nan 0.000 0.513 410 I N 3.473 123.980 120.570 -0.105 0.000 2.337 410 I HA 0.310 4.516 4.170 0.061 0.000 0.291 410 I C -1.751 174.340 176.117 -0.044 0.000 1.046 410 I CA -2.376 58.898 61.300 -0.044 0.000 1.324 410 I CB 0.694 38.690 38.000 -0.007 0.000 1.409 410 I HN 0.105 nan 8.210 nan 0.000 0.494 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 411 P CB 0.000 31.688 31.700 -0.021 0.000 0.726