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 1y2k_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 0.000 174.701 174.700 0.001 0.000 1.109 86 T CA 0.000 62.101 62.100 0.001 0.000 1.349 86 T CB 0.000 68.869 68.868 0.001 0.000 0.612 87 E N 1.290 121.491 120.200 0.000 0.000 2.077 87 E HA -0.229 4.117 4.350 -0.006 0.000 0.193 87 E C 1.780 178.381 176.600 0.001 0.000 0.989 87 E CA 1.570 57.970 56.400 0.001 0.000 0.800 87 E CB 0.126 29.826 29.700 -0.001 0.000 0.746 87 E HN 0.689 nan 8.360 nan 0.000 0.452 88 Q N 0.255 120.055 119.800 -0.000 0.000 2.084 88 Q HA -0.206 4.130 4.340 -0.006 0.000 0.202 88 Q C 1.865 177.866 176.000 0.002 0.000 0.978 88 Q CA 1.820 57.623 55.803 -0.000 0.000 0.844 88 Q CB 0.083 28.820 28.738 -0.002 0.000 0.898 88 Q HN 0.327 nan 8.270 nan 0.000 0.426 89 E N 0.053 120.254 120.200 0.002 0.000 2.106 89 E HA -0.171 4.176 4.350 -0.006 0.000 0.192 89 E C 1.573 178.176 176.600 0.004 0.000 0.984 89 E CA 1.179 57.582 56.400 0.004 0.000 0.806 89 E CB 0.091 29.794 29.700 0.005 0.000 0.750 89 E HN 0.381 nan 8.360 nan 0.000 0.458 90 D N -0.026 120.376 120.400 0.004 0.000 2.117 90 D HA -0.106 4.531 4.640 -0.006 0.000 0.198 90 D C 1.957 178.260 176.300 0.005 0.000 0.982 90 D CA 0.691 54.694 54.000 0.004 0.000 0.828 90 D CB -0.060 40.743 40.800 0.004 0.000 0.967 90 D HN -0.018 nan 8.370 nan 0.000 0.464 91 V N 0.875 120.792 119.914 0.006 0.000 2.427 91 V HA -0.166 3.951 4.120 -0.006 0.000 0.248 91 V C 2.331 178.432 176.094 0.011 0.000 1.051 91 V CA 0.874 63.180 62.300 0.010 0.000 1.048 91 V CB -0.352 31.477 31.823 0.011 0.000 0.666 91 V HN 0.160 nan 8.190 nan 0.000 0.456 92 L N 1.218 122.445 121.223 0.007 0.000 2.017 92 L HA -0.066 4.271 4.340 -0.006 0.000 0.208 92 L C 2.462 179.332 176.870 0.000 0.000 1.073 92 L CA 2.418 57.261 54.840 0.005 0.000 0.745 92 L CB -1.003 41.058 42.059 0.003 0.000 0.894 92 L HN 0.204 nan 8.230 nan 0.000 0.432 93 A N -0.628 122.192 122.820 0.000 0.000 1.933 93 A HA -0.257 4.059 4.320 -0.006 0.000 0.218 93 A C 2.352 179.932 177.584 -0.006 0.000 1.175 93 A CA 1.981 54.016 52.037 -0.004 0.000 0.628 93 A CB -0.617 18.382 19.000 -0.002 0.000 0.814 93 A HN 0.443 nan 8.150 nan 0.000 0.444 94 K N 0.099 120.498 120.400 -0.002 0.000 2.057 94 K HA -0.099 4.218 4.320 -0.006 0.000 0.206 94 K C 1.852 178.445 176.600 -0.010 0.000 1.050 94 K CA 1.611 57.896 56.287 -0.003 0.000 0.935 94 K CB -0.175 32.328 32.500 0.005 0.000 0.715 94 K HN 0.437 nan 8.250 nan 0.000 0.439 95 E N 0.333 120.530 120.200 -0.004 0.000 2.106 95 E HA -0.132 4.214 4.350 -0.006 0.000 0.192 95 E C 1.913 178.489 176.600 -0.041 0.000 0.984 95 E CA 0.929 57.319 56.400 -0.017 0.000 0.806 95 E CB -0.123 29.588 29.700 0.019 0.000 0.750 95 E HN 0.345 nan 8.360 nan 0.000 0.458 96 L N 1.053 122.259 121.223 -0.027 0.000 2.551 96 L HA -0.091 4.246 4.340 -0.006 0.000 0.228 96 L C 1.988 178.841 176.870 -0.028 0.000 1.153 96 L CA 0.528 55.349 54.840 -0.032 0.000 0.851 96 L CB -0.217 41.825 42.059 -0.029 0.000 0.959 96 L HN 0.055 nan 8.230 nan 0.000 0.451 97 E N -0.096 120.089 120.200 -0.026 0.000 2.347 97 E HA -0.154 4.192 4.350 -0.006 0.000 0.196 97 E C 0.474 177.064 176.600 -0.016 0.000 1.008 97 E CA 0.594 56.984 56.400 -0.017 0.000 0.852 97 E CB 0.051 29.742 29.700 -0.015 0.000 0.783 97 E HN 0.482 nan 8.360 nan 0.000 0.505 98 D N 0.542 120.919 120.400 -0.039 0.000 2.336 98 D HA -0.021 4.616 4.640 -0.006 0.000 0.228 98 D C 1.433 177.727 176.300 -0.009 0.000 1.120 98 D CA 0.038 54.011 54.000 -0.044 0.000 0.839 98 D CB 0.584 41.309 40.800 -0.124 0.000 0.932 98 D HN -0.032 nan 8.370 nan 0.000 0.509 99 V N 1.064 120.987 119.914 0.015 0.000 2.720 99 V HA -0.203 3.913 4.120 -0.006 0.000 0.256 99 V C 1.111 177.312 176.094 0.177 0.000 1.082 99 V CA 1.495 63.827 62.300 0.053 0.000 1.101 99 V CB -0.160 31.667 31.823 0.007 0.000 0.693 99 V HN 0.165 nan 8.190 nan 0.000 0.479 100 N N 0.173 118.971 118.700 0.163 0.000 2.322 100 N HA 0.106 4.842 4.740 -0.006 0.000 0.194 100 N C 0.168 175.747 175.510 0.115 0.000 1.126 100 N CA 0.300 53.449 53.050 0.166 0.000 0.845 100 N CB 0.181 38.741 38.487 0.122 0.000 0.976 100 N HN 0.560 nan 8.380 nan 0.000 0.475 101 K N -0.264 120.200 120.400 0.107 0.000 2.207 101 K HA 0.189 4.506 4.320 -0.006 0.000 0.255 101 K C -0.562 176.141 176.600 0.172 0.000 0.941 101 K CA -0.697 55.662 56.287 0.119 0.000 0.825 101 K CB 1.914 34.447 32.500 0.056 0.000 1.119 101 K HN 0.067 nan 8.250 nan 0.000 0.430 102 W N 2.005 123.296 121.300 -0.015 0.000 2.368 102 W HA 0.104 4.762 4.660 -0.003 0.000 0.316 102 W C 0.465 176.976 176.519 -0.012 0.000 1.375 102 W CA 1.219 58.552 57.345 -0.020 0.000 1.261 102 W CB 0.722 30.157 29.460 -0.042 0.000 1.298 102 W HN 0.994 nan 8.180 nan 0.000 0.539 103 G N 4.270 112.981 108.800 -0.148 0.000 2.143 103 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.175 103 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.175 103 G C -0.442 174.441 174.900 -0.029 0.000 1.004 103 G CA -0.294 44.772 45.100 -0.056 0.000 0.671 103 G HN 0.576 nan 8.290 nan 0.000 0.512 104 L N 1.553 122.723 121.223 -0.088 0.000 2.573 104 L HA 0.269 4.606 4.340 -0.006 0.000 0.290 104 L C 0.961 177.827 176.870 -0.006 0.000 1.247 104 L CA 0.424 55.199 54.840 -0.108 0.000 0.876 104 L CB -0.052 41.952 42.059 -0.091 0.000 1.123 104 L HN 0.369 nan 8.230 nan 0.000 0.505 105 H N 4.499 123.547 119.070 -0.037 0.000 3.195 105 H HA 0.047 4.600 4.556 -0.005 0.000 0.241 105 H C 1.137 176.423 175.328 -0.069 0.000 1.823 105 H CA -0.165 55.866 56.048 -0.028 0.000 1.466 105 H CB 0.463 30.219 29.762 -0.010 0.000 1.819 105 H HN 0.647 nan 8.280 nan 0.000 0.575 106 V N 2.105 121.992 119.914 -0.045 0.000 2.515 106 V HA -0.253 3.864 4.120 -0.006 0.000 0.250 106 V C 1.410 177.343 176.094 -0.269 0.000 1.058 106 V CA 1.682 63.861 62.300 -0.202 0.000 1.064 106 V CB -0.425 31.223 31.823 -0.292 0.000 0.675 106 V HN 0.534 nan 8.190 nan 0.000 0.461 107 F N 0.376 120.265 119.950 -0.101 0.000 2.206 107 F HA -0.005 4.518 4.527 -0.006 0.000 0.298 107 F C 2.527 178.266 175.800 -0.102 0.000 1.090 107 F CA 1.742 59.648 58.000 -0.158 0.000 1.323 107 F CB -0.701 38.149 39.000 -0.249 0.000 1.028 107 F HN 0.107 nan 8.300 nan 0.000 0.492 108 R N 1.002 121.561 120.500 0.099 0.000 2.081 108 R HA -0.090 4.246 4.340 -0.006 0.000 0.235 108 R C 2.007 178.324 176.300 0.028 0.000 1.131 108 R CA 1.449 57.578 56.100 0.049 0.000 0.960 108 R CB -0.934 29.398 30.300 0.054 0.000 0.856 108 R HN 0.317 nan 8.270 nan 0.000 0.436 109 I N 0.154 120.734 120.570 0.016 0.000 2.286 109 I HA -0.227 3.940 4.170 -0.006 0.000 0.248 109 I C 2.223 178.327 176.117 -0.022 0.000 1.115 109 I CA 1.270 62.565 61.300 -0.009 0.000 1.392 109 I CB -0.345 37.638 38.000 -0.028 0.000 1.065 109 I HN 0.284 nan 8.210 nan 0.000 0.418 110 A N 0.432 123.233 122.820 -0.032 0.000 1.902 110 A HA -0.232 4.085 4.320 -0.006 0.000 0.217 110 A C 2.193 179.769 177.584 -0.012 0.000 1.181 110 A CA 1.752 53.771 52.037 -0.031 0.000 0.623 110 A CB -0.525 18.455 19.000 -0.032 0.000 0.818 110 A HN 0.443 nan 8.150 nan 0.000 0.443 111 E N -0.208 119.992 120.200 0.000 0.000 2.028 111 E HA -0.107 4.240 4.350 -0.006 0.000 0.191 111 E C 1.894 178.490 176.600 -0.007 0.000 0.988 111 E CA 1.174 57.572 56.400 -0.004 0.000 0.799 111 E CB -0.289 29.409 29.700 -0.004 0.000 0.755 111 E HN 0.602 nan 8.360 nan 0.000 0.447 112 L N 0.999 122.219 121.223 -0.004 0.000 2.201 112 L HA -0.111 4.226 4.340 -0.006 0.000 0.212 112 L C 2.270 179.137 176.870 -0.006 0.000 1.105 112 L CA 1.039 55.877 54.840 -0.004 0.000 0.775 112 L CB -0.244 41.816 42.059 0.001 0.000 0.913 112 L HN 0.150 nan 8.230 nan 0.000 0.440 113 S N -0.894 114.800 115.700 -0.010 0.000 2.577 113 S HA 0.233 4.699 4.470 -0.006 0.000 0.219 113 S C 1.308 175.899 174.600 -0.014 0.000 0.962 113 S CA 0.166 58.359 58.200 -0.012 0.000 0.921 113 S CB 0.310 63.500 63.200 -0.017 0.000 0.789 113 S HN 0.459 nan 8.310 nan 0.000 0.497 114 G N 2.143 110.935 108.800 -0.013 0.000 2.272 114 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.280 114 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.280 114 G C 0.189 175.079 174.900 -0.016 0.000 1.067 114 G CA 0.018 45.110 45.100 -0.014 0.000 0.902 114 G HN 0.933 nan 8.290 nan 0.000 0.500 115 N N -1.469 117.221 118.700 -0.017 0.000 2.758 115 N HA -0.183 4.554 4.740 -0.006 0.000 0.248 115 N C 0.782 176.275 175.510 -0.029 0.000 1.076 115 N CA 1.471 54.509 53.050 -0.020 0.000 0.696 115 N CB -0.331 38.148 38.487 -0.013 0.000 0.979 115 N HN 0.672 nan 8.380 nan 0.000 0.550 116 R N -0.381 120.099 120.500 -0.034 0.000 2.903 116 R HA 0.268 4.605 4.340 -0.006 0.000 0.363 116 R C -1.685 174.583 176.300 -0.053 0.000 1.161 116 R CA -1.064 55.011 56.100 -0.042 0.000 1.109 116 R CB 0.590 30.870 30.300 -0.034 0.000 1.399 116 R HN 0.345 nan 8.270 nan 0.000 0.587 117 P HA -0.152 nan 4.420 nan 0.000 0.217 117 P C 1.398 178.641 177.300 -0.096 0.000 1.150 117 P CA 0.584 63.634 63.100 -0.084 0.000 0.832 117 P CB 0.422 32.056 31.700 -0.109 0.000 0.787 118 L N -0.012 121.139 121.223 -0.120 0.000 2.056 118 L HA -0.077 4.260 4.340 -0.006 0.000 0.207 118 L C 2.298 179.115 176.870 -0.088 0.000 1.078 118 L CA 2.239 57.001 54.840 -0.130 0.000 0.749 118 L CB -1.710 40.241 42.059 -0.180 0.000 0.901 118 L HN -0.082 nan 8.230 nan 0.000 0.433 119 T N -0.754 113.755 114.554 -0.075 0.000 2.737 119 T HA -0.157 4.190 4.350 -0.006 0.000 0.265 119 T C 1.930 176.617 174.700 -0.020 0.000 1.038 119 T CA 2.008 64.071 62.100 -0.063 0.000 1.144 119 T CB -0.497 68.332 68.868 -0.064 0.000 0.866 119 T HN 0.397 nan 8.240 nan 0.000 0.434 120 V N -0.046 119.861 119.914 -0.011 0.000 2.427 120 V HA -0.002 4.114 4.120 -0.006 0.000 0.248 120 V C 2.214 178.315 176.094 0.012 0.000 1.051 120 V CA 1.316 63.632 62.300 0.026 0.000 1.048 120 V CB -0.956 30.873 31.823 0.010 0.000 0.666 120 V HN 0.457 nan 8.190 nan 0.000 0.456 121 I N -0.667 119.888 120.570 -0.024 0.000 2.286 121 I HA -0.121 4.046 4.170 -0.006 0.000 0.245 121 I C 2.843 178.950 176.117 -0.016 0.000 1.104 121 I CA 1.560 62.837 61.300 -0.038 0.000 1.397 121 I CB -0.262 37.699 38.000 -0.064 0.000 1.072 121 I HN 0.237 nan 8.210 nan 0.000 0.417 122 M N -0.365 119.230 119.600 -0.007 0.000 2.117 122 M HA -0.255 4.222 4.480 -0.006 0.000 0.262 122 M C 2.420 178.752 176.300 0.053 0.000 1.065 122 M CA 1.807 57.118 55.300 0.018 0.000 1.114 122 M CB -1.421 31.130 32.600 -0.081 0.000 1.361 122 M HN 0.395 nan 8.290 nan 0.000 0.408 123 H N -0.516 118.501 119.070 -0.088 0.000 2.353 123 H HA -0.122 4.431 4.556 -0.005 0.000 0.300 123 H C 1.607 176.957 175.328 0.036 0.000 1.090 123 H CA 1.828 57.844 56.048 -0.052 0.000 1.327 123 H CB 0.445 30.174 29.762 -0.056 0.000 1.383 123 H HN 0.269 nan 8.280 nan 0.000 0.508 124 T N 1.097 115.608 114.554 -0.072 0.000 2.708 124 T HA -0.130 4.217 4.350 -0.006 0.000 0.266 124 T C 2.186 176.838 174.700 -0.081 0.000 1.037 124 T CA 1.456 63.474 62.100 -0.137 0.000 1.146 124 T CB -0.196 68.616 68.868 -0.094 0.000 0.865 124 T HN 0.286 nan 8.240 nan 0.000 0.435 125 I N 0.003 120.543 120.570 -0.051 0.000 2.252 125 I HA -0.119 4.048 4.170 -0.006 0.000 0.245 125 I C 1.993 178.153 176.117 0.071 0.000 1.102 125 I CA 1.205 62.426 61.300 -0.132 0.000 1.385 125 I CB -0.315 37.555 38.000 -0.216 0.000 1.064 125 I HN 0.133 nan 8.210 nan 0.000 0.414 126 F N 0.881 120.814 119.950 -0.028 0.000 2.171 126 F HA -0.215 4.309 4.527 -0.005 0.000 0.300 126 F C 2.685 178.503 175.800 0.031 0.000 1.090 126 F CA 1.277 59.307 58.000 0.050 0.000 1.293 126 F CB -0.568 38.499 39.000 0.112 0.000 1.013 126 F HN 0.108 nan 8.300 nan 0.000 0.486 127 Q N -0.207 119.675 119.800 0.137 0.000 2.083 127 Q HA -0.198 4.138 4.340 -0.006 0.000 0.198 127 Q C 2.188 178.203 176.000 0.024 0.000 0.969 127 Q CA 1.426 57.252 55.803 0.037 0.000 0.838 127 Q CB -0.503 28.176 28.738 -0.099 0.000 0.900 127 Q HN 0.416 nan 8.270 nan 0.000 0.436 128 E N 1.206 121.411 120.200 0.010 0.000 2.110 128 E HA -0.140 4.207 4.350 -0.006 0.000 0.193 128 E C 1.427 178.061 176.600 0.057 0.000 0.988 128 E CA 1.178 57.595 56.400 0.028 0.000 0.804 128 E CB 0.078 29.794 29.700 0.026 0.000 0.745 128 E HN 0.145 nan 8.360 nan 0.000 0.458 129 R N -0.058 120.473 120.500 0.052 0.000 2.317 129 R HA 0.054 4.390 4.340 -0.006 0.000 0.208 129 R C 0.011 176.327 176.300 0.027 0.000 0.914 129 R CA 0.632 56.763 56.100 0.051 0.000 1.060 129 R CB 0.160 30.484 30.300 0.041 0.000 1.015 129 R HN 0.116 nan 8.270 nan 0.000 0.498 130 D N 0.129 120.549 120.400 0.033 0.000 2.837 130 D HA -0.181 4.455 4.640 -0.006 0.000 0.230 130 D C 0.458 176.780 176.300 0.036 0.000 1.152 130 D CA 0.454 54.474 54.000 0.033 0.000 0.736 130 D CB -1.031 39.777 40.800 0.013 0.000 1.084 130 D HN 0.253 nan 8.370 nan 0.000 0.429 131 L N -0.714 120.536 121.223 0.045 0.000 2.217 131 L HA -0.082 4.255 4.340 -0.006 0.000 0.211 131 L C 2.380 179.388 176.870 0.231 0.000 1.107 131 L CA 0.531 55.425 54.840 0.090 0.000 0.783 131 L CB -0.206 41.717 42.059 -0.226 0.000 0.919 131 L HN 0.192 nan 8.230 nan 0.000 0.442 132 L N -0.349 121.019 121.223 0.242 0.000 2.056 132 L HA -0.198 4.139 4.340 -0.006 0.000 0.207 132 L C 2.539 179.499 176.870 0.151 0.000 1.078 132 L CA 1.669 56.655 54.840 0.243 0.000 0.749 132 L CB -0.527 41.666 42.059 0.222 0.000 0.901 132 L HN 0.103 nan 8.230 nan 0.000 0.433 133 K N -1.022 119.432 120.400 0.090 0.000 2.062 133 K HA -0.072 4.244 4.320 -0.006 0.000 0.205 133 K C 2.125 178.711 176.600 -0.023 0.000 1.051 133 K CA 1.628 57.936 56.287 0.035 0.000 0.941 133 K CB -0.375 32.135 32.500 0.017 0.000 0.719 133 K HN 0.239 nan 8.250 nan 0.000 0.440 134 T N 0.740 115.240 114.554 -0.090 0.000 2.720 134 T HA -0.111 4.236 4.350 -0.006 0.000 0.268 134 T C 1.050 175.470 174.700 -0.467 0.000 1.037 134 T CA 1.335 63.240 62.100 -0.324 0.000 1.144 134 T CB -0.129 68.454 68.868 -0.474 0.000 0.864 134 T HN 0.083 nan 8.240 nan 0.000 0.444 135 F N 0.806 120.787 119.950 0.051 0.000 2.639 135 F HA 0.400 4.924 4.527 -0.006 0.000 0.302 135 F C 0.724 176.565 175.800 0.069 0.000 1.097 135 F CA -0.719 57.321 58.000 0.068 0.000 1.294 135 F CB -0.239 38.821 39.000 0.099 0.000 1.027 135 F HN -0.089 nan 8.300 nan 0.000 0.550 136 K N 1.233 121.726 120.400 0.155 0.000 3.278 136 K HA -0.212 4.105 4.320 -0.006 0.000 0.270 136 K C -0.453 176.223 176.600 0.127 0.000 0.955 136 K CA 0.349 56.704 56.287 0.114 0.000 0.723 136 K CB -1.865 30.686 32.500 0.083 0.000 1.382 136 K HN 0.352 nan 8.250 nan 0.000 0.461 137 I N 1.459 122.121 120.570 0.154 0.000 2.312 137 I HA 0.162 4.328 4.170 -0.006 0.000 0.291 137 I C -1.861 174.306 176.117 0.083 0.000 1.031 137 I CA -2.444 58.927 61.300 0.118 0.000 1.293 137 I CB 0.585 38.686 38.000 0.169 0.000 1.403 137 I HN -0.102 nan 8.210 nan 0.000 0.484 138 P HA -0.025 nan 4.420 nan 0.000 0.268 138 P C 0.877 178.188 177.300 0.019 0.000 1.204 138 P CA -0.025 63.093 63.100 0.031 0.000 0.768 138 P CB 1.110 32.819 31.700 0.015 0.000 0.842 139 V N 3.424 123.352 119.914 0.023 0.000 2.332 139 V HA -0.254 3.863 4.120 -0.006 0.000 0.248 139 V C 1.785 177.841 176.094 -0.063 0.000 1.055 139 V CA 2.677 64.973 62.300 -0.006 0.000 1.038 139 V CB -0.895 30.939 31.823 0.019 0.000 0.651 139 V HN 0.693 nan 8.190 nan 0.000 0.450 140 D N -1.568 118.807 120.400 -0.041 0.000 2.144 140 D HA -0.187 4.450 4.640 -0.006 0.000 0.199 140 D C 1.924 178.197 176.300 -0.044 0.000 0.984 140 D CA 1.925 55.897 54.000 -0.047 0.000 0.834 140 D CB -0.794 39.991 40.800 -0.025 0.000 0.955 140 D HN 0.485 nan 8.370 nan 0.000 0.465 141 T N 0.950 115.485 114.554 -0.033 0.000 2.777 141 T HA -0.086 4.261 4.350 -0.006 0.000 0.266 141 T C 1.902 176.580 174.700 -0.037 0.000 1.040 141 T CA 0.856 62.939 62.100 -0.028 0.000 1.141 141 T CB -0.316 68.532 68.868 -0.033 0.000 0.868 141 T HN 0.069 nan 8.240 nan 0.000 0.444 142 L N 1.246 122.427 121.223 -0.070 0.000 2.017 142 L HA -0.018 4.319 4.340 -0.006 0.000 0.208 142 L C 2.026 178.832 176.870 -0.107 0.000 1.073 142 L CA 1.592 56.366 54.840 -0.109 0.000 0.745 142 L CB -0.670 41.301 42.059 -0.146 0.000 0.894 142 L HN 0.138 nan 8.230 nan 0.000 0.432 143 I N -0.685 119.796 120.570 -0.149 0.000 2.315 143 I HA -0.223 3.944 4.170 -0.006 0.000 0.248 143 I C 2.363 178.428 176.117 -0.086 0.000 1.117 143 I CA 1.496 62.701 61.300 -0.159 0.000 1.404 143 I CB -1.943 35.938 38.000 -0.198 0.000 1.071 143 I HN 0.289 nan 8.210 nan 0.000 0.419 144 T N 0.404 114.929 114.554 -0.048 0.000 2.708 144 T HA -0.234 4.113 4.350 -0.006 0.000 0.266 144 T C 1.888 176.586 174.700 -0.004 0.000 1.037 144 T CA 1.525 63.613 62.100 -0.020 0.000 1.146 144 T CB -0.529 68.339 68.868 0.000 0.000 0.865 144 T HN 0.314 nan 8.240 nan 0.000 0.435 145 Y N 1.748 122.001 120.300 -0.078 0.000 2.145 145 Y HA -0.052 4.495 4.550 -0.006 0.000 0.286 145 Y C 2.013 177.879 175.900 -0.057 0.000 1.145 145 Y CA 1.083 59.144 58.100 -0.066 0.000 1.148 145 Y CB -0.565 37.838 38.460 -0.095 0.000 0.981 145 Y HN 0.110 nan 8.280 nan 0.000 0.507 146 L N -0.706 120.439 121.223 -0.131 0.000 2.046 146 L HA -0.286 4.051 4.340 -0.006 0.000 0.208 146 L C 2.511 179.267 176.870 -0.190 0.000 1.077 146 L CA 1.300 56.026 54.840 -0.191 0.000 0.747 146 L CB -0.546 41.444 42.059 -0.115 0.000 0.896 146 L HN 0.316 nan 8.230 nan 0.000 0.432 147 M N -0.960 118.559 119.600 -0.135 0.000 2.175 147 M HA -0.140 4.337 4.480 -0.006 0.000 0.264 147 M C 2.346 178.598 176.300 -0.080 0.000 1.063 147 M CA 1.742 56.988 55.300 -0.089 0.000 1.119 147 M CB -1.238 31.323 32.600 -0.064 0.000 1.377 147 M HN 0.251 nan 8.290 nan 0.000 0.415 148 T N 1.537 116.020 114.554 -0.118 0.000 2.737 148 T HA -0.124 4.222 4.350 -0.006 0.000 0.265 148 T C 1.851 176.523 174.700 -0.047 0.000 1.038 148 T CA 1.131 63.194 62.100 -0.061 0.000 1.144 148 T CB -0.407 68.401 68.868 -0.099 0.000 0.866 148 T HN 0.230 nan 8.240 nan 0.000 0.434 149 L N 1.441 122.469 121.223 -0.326 0.000 2.012 149 L HA -0.062 4.274 4.340 -0.006 0.000 0.210 149 L C 2.442 179.336 176.870 0.039 0.000 1.073 149 L CA 2.013 56.685 54.840 -0.280 0.000 0.748 149 L CB -0.656 41.091 42.059 -0.521 0.000 0.891 149 L HN 0.269 nan 8.230 nan 0.000 0.431 150 E N -0.856 119.360 120.200 0.026 0.000 2.110 150 E HA -0.252 4.094 4.350 -0.006 0.000 0.193 150 E C 1.667 178.357 176.600 0.150 0.000 0.988 150 E CA 1.433 57.903 56.400 0.117 0.000 0.804 150 E CB -0.068 29.630 29.700 -0.004 0.000 0.745 150 E HN 0.547 nan 8.360 nan 0.000 0.458 151 D N -0.514 119.936 120.400 0.084 0.000 2.263 151 D HA -0.134 4.503 4.640 -0.006 0.000 0.208 151 D C 1.069 177.347 176.300 -0.038 0.000 0.971 151 D CA 0.996 55.005 54.000 0.015 0.000 0.867 151 D CB -0.176 40.602 40.800 -0.038 0.000 0.929 151 D HN 0.394 nan 8.370 nan 0.000 0.492 152 H N -1.720 117.362 119.070 0.021 0.000 2.539 152 H HA 0.121 4.673 4.556 -0.006 0.000 0.267 152 H C -0.258 175.084 175.328 0.023 0.000 0.982 152 H CA 0.028 56.076 56.048 -0.000 0.000 1.146 152 H CB -0.095 29.622 29.762 -0.075 0.000 1.382 152 H HN 0.125 nan 8.280 nan 0.000 0.577 153 Y N 0.687 121.083 120.300 0.161 0.000 2.299 153 Y HA 0.124 4.671 4.550 -0.005 0.000 0.326 153 Y C 0.606 176.650 175.900 0.240 0.000 1.164 153 Y CA -0.409 57.795 58.100 0.173 0.000 1.234 153 Y CB 0.567 39.063 38.460 0.061 0.000 1.219 153 Y HN 0.239 nan 8.280 nan 0.000 0.497 154 H N 2.034 121.217 119.070 0.189 0.000 2.690 154 H HA 0.235 4.787 4.556 -0.005 0.000 0.314 154 H C 0.306 175.698 175.328 0.106 0.000 1.069 154 H CA -0.079 56.040 56.048 0.119 0.000 1.436 154 H CB 1.403 31.237 29.762 0.120 0.000 1.462 154 H HN 0.943 nan 8.280 nan 0.000 0.511 155 A N 3.093 126.007 122.820 0.157 0.000 2.167 155 A HA -0.140 4.176 4.320 -0.006 0.000 0.214 155 A C 1.423 179.060 177.584 0.088 0.000 1.151 155 A CA 1.044 53.139 52.037 0.097 0.000 0.735 155 A CB -0.074 18.953 19.000 0.046 0.000 0.802 155 A HN 0.787 nan 8.150 nan 0.000 0.467 156 D N -0.869 119.598 120.400 0.111 0.000 2.368 156 D HA 0.149 4.785 4.640 -0.006 0.000 0.218 156 D C -0.160 176.210 176.300 0.117 0.000 1.112 156 D CA -0.071 53.985 54.000 0.093 0.000 0.834 156 D CB -0.291 40.554 40.800 0.074 0.000 0.953 156 D HN 0.070 nan 8.370 nan 0.000 0.505 157 V N 1.308 121.312 119.914 0.150 0.000 2.370 157 V HA 0.494 4.610 4.120 -0.006 0.000 0.279 157 V C 1.403 177.554 176.094 0.095 0.000 1.029 157 V CA -0.294 62.087 62.300 0.135 0.000 0.870 157 V CB 1.091 33.012 31.823 0.163 0.000 0.984 157 V HN 0.216 nan 8.190 nan 0.000 0.451 158 A N 3.992 126.853 122.820 0.068 0.000 1.969 158 A HA -0.129 4.187 4.320 -0.006 0.000 0.218 158 A C 1.724 179.350 177.584 0.069 0.000 1.169 158 A CA 1.677 53.742 52.037 0.046 0.000 0.635 158 A CB -0.236 18.772 19.000 0.014 0.000 0.810 158 A HN 0.915 nan 8.150 nan 0.000 0.445 159 Y N -1.190 119.049 120.300 -0.101 0.000 2.569 159 Y HA 0.221 4.768 4.550 -0.006 0.000 0.278 159 Y C 0.776 176.509 175.900 -0.278 0.000 1.130 159 Y CA 0.375 58.360 58.100 -0.192 0.000 1.280 159 Y CB 0.267 38.454 38.460 -0.456 0.000 1.379 159 Y HN 0.345 nan 8.280 nan 0.000 0.508 160 H N 2.199 121.253 119.070 -0.027 0.000 3.220 160 H HA 0.181 4.734 4.556 -0.006 0.000 0.225 160 H C -0.785 174.560 175.328 0.028 0.000 1.869 160 H CA -0.120 55.835 56.048 -0.154 0.000 1.428 160 H CB -0.859 28.552 29.762 -0.585 0.000 1.792 160 H HN 0.406 nan 8.280 nan 0.000 0.595 161 N N -0.806 117.955 118.700 0.103 0.000 3.167 161 N HA 0.031 4.768 4.740 -0.006 0.000 0.323 161 N C 0.953 176.354 175.510 -0.182 0.000 1.478 161 N CA -0.981 52.152 53.050 0.137 0.000 0.753 161 N CB 0.310 38.853 38.487 0.092 0.000 1.721 161 N HN 0.121 nan 8.380 nan 0.000 0.618 162 N N 0.171 118.712 118.700 -0.264 0.000 2.289 162 N HA -0.134 4.603 4.740 -0.006 0.000 0.184 162 N C 1.163 176.465 175.510 -0.348 0.000 1.016 162 N CA 1.237 53.969 53.050 -0.530 0.000 0.872 162 N CB -0.495 37.847 38.487 -0.241 0.000 0.973 162 N HN 0.683 nan 8.380 nan 0.000 0.433 163 I N 0.375 120.845 120.570 -0.167 0.000 2.286 163 I HA -0.215 3.952 4.170 -0.006 0.000 0.245 163 I C 2.634 178.726 176.117 -0.042 0.000 1.104 163 I CA 1.359 62.599 61.300 -0.100 0.000 1.397 163 I CB -0.578 37.389 38.000 -0.055 0.000 1.072 163 I HN 0.167 nan 8.210 nan 0.000 0.417 164 H N 1.651 120.619 119.070 -0.170 0.000 2.353 164 H HA -0.120 4.433 4.556 -0.006 0.000 0.300 164 H C 2.164 177.299 175.328 -0.320 0.000 1.090 164 H CA 1.757 57.558 56.048 -0.413 0.000 1.327 164 H CB -0.060 29.329 29.762 -0.622 0.000 1.383 164 H HN 0.269 nan 8.280 nan 0.000 0.508 165 A N 0.999 123.520 122.820 -0.498 0.000 1.877 165 A HA -0.087 4.229 4.320 -0.006 0.000 0.216 165 A C 2.669 180.046 177.584 -0.345 0.000 1.186 165 A CA 1.953 53.698 52.037 -0.487 0.000 0.620 165 A CB -1.457 17.061 19.000 -0.804 0.000 0.822 165 A HN 0.645 nan 8.150 nan 0.000 0.443 166 A N -0.142 122.490 122.820 -0.313 0.000 1.902 166 A HA -0.207 4.109 4.320 -0.006 0.000 0.217 166 A C 1.851 179.312 177.584 -0.206 0.000 1.181 166 A CA 2.245 54.153 52.037 -0.215 0.000 0.623 166 A CB -0.693 18.195 19.000 -0.186 0.000 0.818 166 A HN 0.565 nan 8.150 nan 0.000 0.443 167 D N -0.534 119.715 120.400 -0.252 0.000 2.117 167 D HA -0.112 4.525 4.640 -0.006 0.000 0.197 167 D C 1.774 177.886 176.300 -0.313 0.000 0.987 167 D CA 1.566 55.405 54.000 -0.269 0.000 0.829 167 D CB -0.102 40.523 40.800 -0.290 0.000 0.961 167 D HN 0.148 nan 8.370 nan 0.000 0.460 168 V N -0.181 119.502 119.914 -0.385 0.000 2.358 168 V HA -0.174 3.942 4.120 -0.006 0.000 0.246 168 V C 2.650 178.630 176.094 -0.190 0.000 1.047 168 V CA 1.097 63.198 62.300 -0.332 0.000 1.035 168 V CB -0.324 31.232 31.823 -0.444 0.000 0.658 168 V HN 0.139 nan 8.190 nan 0.000 0.452 169 V N -0.127 119.700 119.914 -0.144 0.000 2.255 169 V HA -0.324 3.793 4.120 -0.006 0.000 0.247 169 V C 2.553 178.647 176.094 0.000 0.000 1.051 169 V CA 2.446 64.717 62.300 -0.048 0.000 1.018 169 V CB -0.621 31.182 31.823 -0.034 0.000 0.641 169 V HN 0.572 nan 8.190 nan 0.000 0.445 170 Q N -0.384 119.393 119.800 -0.038 0.000 2.119 170 Q HA -0.160 4.177 4.340 -0.006 0.000 0.201 170 Q C 2.374 178.410 176.000 0.059 0.000 0.972 170 Q CA 2.006 57.823 55.803 0.024 0.000 0.847 170 Q CB -0.085 28.628 28.738 -0.042 0.000 0.903 170 Q HN 0.670 nan 8.270 nan 0.000 0.433 171 S N -0.040 115.624 115.700 -0.060 0.000 2.368 171 S HA -0.091 4.376 4.470 -0.006 0.000 0.224 171 S C 1.966 176.670 174.600 0.174 0.000 1.029 171 S CA 1.554 59.739 58.200 -0.025 0.000 0.988 171 S CB -0.341 62.728 63.200 -0.219 0.000 0.838 171 S HN 0.443 nan 8.310 nan 0.000 0.462 172 T N 0.810 115.406 114.554 0.070 0.000 2.746 172 T HA -0.157 4.190 4.350 -0.006 0.000 0.267 172 T C 1.726 176.499 174.700 0.120 0.000 1.039 172 T CA 1.792 63.926 62.100 0.058 0.000 1.142 172 T CB -0.461 68.406 68.868 -0.001 0.000 0.866 172 T HN 0.612 nan 8.240 nan 0.000 0.444 173 H N 0.938 120.045 119.070 0.062 0.000 2.352 173 H HA -0.042 4.512 4.556 -0.005 0.000 0.299 173 H C 1.952 177.349 175.328 0.116 0.000 1.097 173 H CA 1.575 57.669 56.048 0.077 0.000 1.311 173 H CB -0.581 29.220 29.762 0.065 0.000 1.377 173 H HN 0.157 nan 8.280 nan 0.000 0.504 174 V N 0.615 120.541 119.914 0.020 0.000 2.358 174 V HA -0.200 3.917 4.120 -0.006 0.000 0.246 174 V C 2.724 178.865 176.094 0.080 0.000 1.047 174 V CA 1.674 63.994 62.300 0.033 0.000 1.035 174 V CB -0.586 31.432 31.823 0.326 0.000 0.658 174 V HN 0.411 nan 8.190 nan 0.000 0.452 175 L N -0.688 120.633 121.223 0.164 0.000 2.131 175 L HA -0.169 4.167 4.340 -0.006 0.000 0.210 175 L C 2.348 179.324 176.870 0.176 0.000 1.092 175 L CA 1.321 56.260 54.840 0.165 0.000 0.759 175 L CB -0.500 41.618 42.059 0.097 0.000 0.903 175 L HN 0.312 nan 8.230 nan 0.000 0.435 176 L N -0.966 120.322 121.223 0.108 0.000 2.201 176 L HA -0.142 4.194 4.340 -0.006 0.000 0.212 176 L C 2.197 179.130 176.870 0.106 0.000 1.105 176 L CA 0.769 55.685 54.840 0.126 0.000 0.775 176 L CB -0.237 41.873 42.059 0.084 0.000 0.913 176 L HN 0.156 nan 8.230 nan 0.000 0.440 177 S N -1.419 114.296 115.700 0.025 0.000 2.593 177 S HA 0.013 4.480 4.470 -0.006 0.000 0.217 177 S C 0.766 175.384 174.600 0.031 0.000 0.966 177 S CA -0.049 58.153 58.200 0.003 0.000 0.914 177 S CB -0.257 62.897 63.200 -0.078 0.000 0.776 177 S HN 0.317 nan 8.310 nan 0.000 0.523 178 T N 4.376 118.975 114.554 0.074 0.000 2.866 178 T HA 0.035 4.382 4.350 -0.006 0.000 0.293 178 T C -1.525 173.193 174.700 0.030 0.000 1.005 178 T CA -0.695 61.445 62.100 0.066 0.000 1.162 178 T CB 0.639 69.586 68.868 0.132 0.000 0.968 178 T HN 0.087 nan 8.240 nan 0.000 0.530 179 P HA -0.135 nan 4.420 nan 0.000 0.216 179 P C 1.339 178.626 177.300 -0.023 0.000 1.150 179 P CA 0.947 64.040 63.100 -0.010 0.000 0.843 179 P CB 0.035 31.723 31.700 -0.019 0.000 0.787 180 A N -1.221 121.576 122.820 -0.038 0.000 2.121 180 A HA -0.064 4.253 4.320 -0.006 0.000 0.218 180 A C 1.761 179.301 177.584 -0.073 0.000 1.154 180 A CA 1.061 53.057 52.037 -0.067 0.000 0.679 180 A CB -1.201 17.735 19.000 -0.106 0.000 0.795 180 A HN 0.192 nan 8.150 nan 0.000 0.458 181 L N -0.443 120.762 121.223 -0.029 0.000 2.818 181 L HA 0.185 4.522 4.340 -0.006 0.000 0.243 181 L C 0.568 177.431 176.870 -0.013 0.000 1.185 181 L CA -0.281 54.547 54.840 -0.020 0.000 0.988 181 L CB 0.017 42.153 42.059 0.128 0.000 1.292 181 L HN 0.399 nan 8.230 nan 0.000 0.519 182 E N 1.775 121.963 120.200 -0.019 0.000 2.406 182 E HA 0.129 4.476 4.350 -0.006 0.000 0.258 182 E C 1.075 177.657 176.600 -0.030 0.000 1.043 182 E CA 0.706 57.100 56.400 -0.009 0.000 0.929 182 E CB 0.477 30.169 29.700 -0.013 0.000 0.969 182 E HN 0.333 nan 8.360 nan 0.000 0.462 183 A N 2.971 125.786 122.820 -0.008 0.000 2.861 183 A HA -0.224 4.093 4.320 -0.006 0.000 0.261 183 A C 1.056 178.598 177.584 -0.070 0.000 1.351 183 A CA 1.008 53.035 52.037 -0.018 0.000 0.904 183 A CB -2.071 16.916 19.000 -0.021 0.000 1.076 183 A HN 0.497 nan 8.150 nan 0.000 0.729 184 V N -1.729 118.097 119.914 -0.146 0.000 2.346 184 V HA 0.081 4.198 4.120 -0.006 0.000 0.244 184 V C 1.219 177.064 176.094 -0.415 0.000 1.037 184 V CA 1.890 63.973 62.300 -0.361 0.000 1.029 184 V CB -0.379 31.078 31.823 -0.610 0.000 0.663 184 V HN 0.535 nan 8.190 nan 0.000 0.454 185 F N 0.790 120.758 119.950 0.029 0.000 2.399 185 F HA 0.468 4.993 4.527 -0.004 0.000 0.334 185 F C 1.000 176.829 175.800 0.049 0.000 1.097 185 F CA -1.002 57.024 58.000 0.042 0.000 1.076 185 F CB 0.762 39.793 39.000 0.051 0.000 1.162 185 F HN -0.004 nan 8.300 nan 0.000 0.495 186 T N -2.069 112.642 114.554 0.261 0.000 2.788 186 T HA 0.112 4.458 4.350 -0.006 0.000 0.287 186 T C 0.808 175.625 174.700 0.196 0.000 1.007 186 T CA -0.713 61.494 62.100 0.178 0.000 1.005 186 T CB 0.752 69.714 68.868 0.157 0.000 1.012 186 T HN 0.502 nan 8.240 nan 0.000 0.530 187 D N -0.147 120.361 120.400 0.179 0.000 2.178 187 D HA -0.074 4.562 4.640 -0.006 0.000 0.201 187 D C 1.889 178.424 176.300 0.392 0.000 0.980 187 D CA 0.713 54.859 54.000 0.245 0.000 0.842 187 D CB -0.215 40.667 40.800 0.136 0.000 0.948 187 D HN 0.394 nan 8.370 nan 0.000 0.472 188 L N 1.228 122.680 121.223 0.382 0.000 2.093 188 L HA -0.114 4.223 4.340 -0.006 0.000 0.208 188 L C 1.975 178.881 176.870 0.060 0.000 1.085 188 L CA 1.628 56.589 54.840 0.201 0.000 0.755 188 L CB -0.234 41.925 42.059 0.167 0.000 0.904 188 L HN -0.089 nan 8.230 nan 0.000 0.435 189 E N -0.566 119.702 120.200 0.113 0.000 2.106 189 E HA -0.197 4.150 4.350 -0.006 0.000 0.192 189 E C 2.253 178.847 176.600 -0.010 0.000 0.984 189 E CA 1.436 57.873 56.400 0.062 0.000 0.806 189 E CB -0.139 29.653 29.700 0.153 0.000 0.750 189 E HN 0.529 nan 8.360 nan 0.000 0.458 190 I N 0.666 121.266 120.570 0.050 0.000 2.179 190 I HA -0.258 3.909 4.170 -0.006 0.000 0.242 190 I C 2.383 178.505 176.117 0.009 0.000 1.088 190 I CA 0.560 61.878 61.300 0.031 0.000 1.357 190 I CB -0.114 37.943 38.000 0.093 0.000 1.051 190 I HN 0.149 nan 8.210 nan 0.000 0.409 191 L N 1.095 122.315 121.223 -0.006 0.000 2.042 191 L HA -0.187 4.149 4.340 -0.006 0.000 0.210 191 L C 2.534 179.421 176.870 0.029 0.000 1.076 191 L CA 2.202 57.001 54.840 -0.068 0.000 0.749 191 L CB -0.802 41.088 42.059 -0.283 0.000 0.893 191 L HN 0.207 nan 8.230 nan 0.000 0.432 192 A N -0.583 122.231 122.820 -0.011 0.000 1.902 192 A HA -0.104 4.213 4.320 -0.006 0.000 0.217 192 A C 2.448 180.094 177.584 0.102 0.000 1.181 192 A CA 1.886 53.952 52.037 0.047 0.000 0.623 192 A CB -1.200 17.804 19.000 0.006 0.000 0.818 192 A HN 0.577 nan 8.150 nan 0.000 0.443 193 A N -0.264 122.570 122.820 0.023 0.000 1.902 193 A HA -0.045 4.272 4.320 -0.006 0.000 0.217 193 A C 2.127 179.742 177.584 0.051 0.000 1.181 193 A CA 1.513 53.546 52.037 -0.006 0.000 0.623 193 A CB -0.549 18.392 19.000 -0.099 0.000 0.818 193 A HN 0.499 nan 8.150 nan 0.000 0.443 194 I N -2.140 118.491 120.570 0.103 0.000 2.286 194 I HA -0.168 3.998 4.170 -0.006 0.000 0.245 194 I C 2.326 178.586 176.117 0.238 0.000 1.104 194 I CA 1.305 62.701 61.300 0.161 0.000 1.397 194 I CB -0.312 37.797 38.000 0.182 0.000 1.072 194 I HN 0.424 nan 8.210 nan 0.000 0.417 195 F N 1.929 121.977 119.950 0.165 0.000 2.102 195 F HA -0.227 4.296 4.527 -0.006 0.000 0.298 195 F C 2.488 178.350 175.800 0.103 0.000 1.105 195 F CA 1.412 59.523 58.000 0.186 0.000 1.239 195 F CB -0.386 38.758 39.000 0.241 0.000 0.991 195 F HN 0.003 nan 8.300 nan 0.000 0.474 196 A N -0.450 122.435 122.820 0.109 0.000 1.883 196 A HA -0.209 4.108 4.320 -0.006 0.000 0.217 196 A C 2.375 179.946 177.584 -0.021 0.000 1.186 196 A CA 2.220 54.259 52.037 0.004 0.000 0.624 196 A CB -1.351 17.691 19.000 0.070 0.000 0.822 196 A HN 0.445 nan 8.150 nan 0.000 0.444 197 S N -0.215 115.482 115.700 -0.006 0.000 2.370 197 S HA -0.066 4.401 4.470 -0.006 0.000 0.226 197 S C 2.289 176.931 174.600 0.070 0.000 1.033 197 S CA 1.245 59.435 58.200 -0.017 0.000 1.011 197 S CB -0.488 62.681 63.200 -0.051 0.000 0.852 197 S HN 0.822 nan 8.310 nan 0.000 0.457 198 A N 1.723 124.533 122.820 -0.017 0.000 1.933 198 A HA -0.022 4.295 4.320 -0.006 0.000 0.218 198 A C 2.068 179.635 177.584 -0.029 0.000 1.175 198 A CA 1.472 53.483 52.037 -0.044 0.000 0.628 198 A CB -0.689 18.278 19.000 -0.054 0.000 0.814 198 A HN 0.691 nan 8.150 nan 0.000 0.444 199 I N -3.069 117.394 120.570 -0.178 0.000 3.883 199 I HA 0.047 4.213 4.170 -0.006 0.000 0.326 199 I C 1.933 177.987 176.117 -0.105 0.000 1.283 199 I CA 0.753 61.941 61.300 -0.188 0.000 1.161 199 I CB -0.545 37.179 38.000 -0.459 0.000 1.012 199 I HN 0.498 nan 8.210 nan 0.000 0.421 200 H N 0.737 119.761 119.070 -0.076 0.000 2.489 200 H HA -0.114 4.439 4.556 -0.005 0.000 0.295 200 H C 0.122 175.338 175.328 -0.187 0.000 1.082 200 H CA 1.498 57.515 56.048 -0.051 0.000 1.295 200 H CB -0.131 29.623 29.762 -0.013 0.000 1.380 200 H HN 0.402 nan 8.280 nan 0.000 0.548 201 D N 1.079 120.964 120.400 -0.858 0.000 2.563 201 D HA 0.123 4.759 4.640 -0.006 0.000 0.237 201 D C -0.132 175.665 176.300 -0.838 0.000 1.282 201 D CA -0.282 53.067 54.000 -1.085 0.000 0.816 201 D CB 0.848 41.402 40.800 -0.410 0.000 1.066 201 D HN 0.111 nan 8.370 nan 0.000 0.501 202 V N 1.416 120.851 119.914 -0.799 0.000 2.673 202 V HA -0.012 4.105 4.120 -0.006 0.000 0.303 202 V C 0.686 176.573 176.094 -0.345 0.000 1.046 202 V CA 0.766 62.422 62.300 -1.074 0.000 1.126 202 V CB 0.798 32.180 31.823 -0.735 0.000 0.934 202 V HN 0.356 nan 8.190 nan 0.000 0.487 203 D N 3.021 123.243 120.400 -0.297 0.000 2.981 203 D HA -0.216 4.421 4.640 -0.006 0.000 0.223 203 D C 0.117 176.420 176.300 0.006 0.000 1.151 203 D CA 1.211 55.253 54.000 0.071 0.000 0.827 203 D CB -1.513 39.437 40.800 0.250 0.000 1.101 203 D HN 0.873 nan 8.370 nan 0.000 0.426 204 H N 0.076 119.042 119.070 -0.174 0.000 2.929 204 H HA 0.157 4.710 4.556 -0.006 0.000 0.317 204 H C -1.504 173.596 175.328 -0.380 0.000 1.031 204 H CA -0.444 55.557 56.048 -0.078 0.000 1.466 204 H CB 1.293 31.036 29.762 -0.031 0.000 1.482 204 H HN 0.123 nan 8.280 nan 0.000 0.561 205 P HA 0.082 nan 4.420 nan 0.000 0.249 205 P C 0.640 178.023 177.300 0.139 0.000 1.229 205 P CA 1.138 64.226 63.100 -0.020 0.000 0.788 205 P CB 0.545 32.250 31.700 0.008 0.000 1.072 206 G N -0.272 108.756 108.800 0.380 0.000 2.141 206 G HA2 -0.156 3.801 3.960 -0.006 0.000 0.242 206 G HA3 -0.156 3.801 3.960 -0.006 0.000 0.242 206 G C 0.020 175.021 174.900 0.168 0.000 0.982 206 G CA 0.076 45.332 45.100 0.259 0.000 0.662 206 G HN 0.556 nan 8.290 nan 0.000 0.527 207 V N -1.887 118.107 119.914 0.135 0.000 3.040 207 V HA 0.958 5.074 4.120 -0.006 0.000 0.312 207 V C 0.532 176.677 176.094 0.085 0.000 1.115 207 V CA -0.153 62.123 62.300 -0.039 0.000 0.998 207 V CB 1.581 33.174 31.823 -0.383 0.000 1.042 207 V HN 1.402 nan 8.190 nan 0.000 0.433 208 S N 1.584 117.337 115.700 0.089 0.000 2.632 208 S HA 0.293 4.760 4.470 -0.006 0.000 0.267 208 S C 0.779 175.442 174.600 0.104 0.000 1.276 208 S CA -0.169 58.095 58.200 0.107 0.000 0.998 208 S CB 0.668 63.914 63.200 0.077 0.000 0.953 208 S HN 0.802 nan 8.310 nan 0.000 0.547 209 N N 0.854 119.589 118.700 0.059 0.000 2.104 209 N HA -0.161 4.576 4.740 -0.006 0.000 0.190 209 N C 1.723 177.270 175.510 0.061 0.000 1.024 209 N CA 1.639 54.713 53.050 0.039 0.000 0.853 209 N CB -0.747 37.755 38.487 0.024 0.000 1.008 209 N HN 0.772 nan 8.380 nan 0.000 0.424 210 Q N 0.030 119.872 119.800 0.069 0.000 2.124 210 Q HA -0.025 4.312 4.340 -0.006 0.000 0.202 210 Q C 1.838 177.884 176.000 0.076 0.000 0.977 210 Q CA 1.069 56.905 55.803 0.055 0.000 0.850 210 Q CB -0.530 28.233 28.738 0.041 0.000 0.901 210 Q HN 0.408 nan 8.270 nan 0.000 0.429 211 F N -0.238 119.702 119.950 -0.016 0.000 2.134 211 F HA -0.142 4.381 4.527 -0.006 0.000 0.299 211 F C 1.504 177.298 175.800 -0.010 0.000 1.097 211 F CA 1.271 59.265 58.000 -0.009 0.000 1.264 211 F CB -0.094 38.907 39.000 0.001 0.000 1.001 211 F HN 0.090 nan 8.300 nan 0.000 0.479 212 L N -0.146 121.176 121.223 0.165 0.000 2.083 212 L HA -0.227 4.110 4.340 -0.006 0.000 0.209 212 L C 2.399 179.240 176.870 -0.048 0.000 1.083 212 L CA 1.292 56.164 54.840 0.054 0.000 0.752 212 L CB -0.623 41.477 42.059 0.068 0.000 0.899 212 L HN 0.208 nan 8.230 nan 0.000 0.433 213 I N -0.214 120.335 120.570 -0.035 0.000 2.233 213 I HA -0.240 3.927 4.170 -0.006 0.000 0.243 213 I C 2.039 178.102 176.117 -0.089 0.000 1.093 213 I CA 0.995 62.269 61.300 -0.044 0.000 1.380 213 I CB -0.324 37.665 38.000 -0.018 0.000 1.067 213 I HN 0.298 nan 8.210 nan 0.000 0.413 214 N N 0.270 118.892 118.700 -0.130 0.000 2.381 214 N HA -0.109 4.628 4.740 -0.006 0.000 0.182 214 N C 1.599 176.973 175.510 -0.228 0.000 1.025 214 N CA 1.714 54.667 53.050 -0.163 0.000 0.888 214 N CB -0.448 37.940 38.487 -0.166 0.000 0.965 214 N HN 0.443 nan 8.380 nan 0.000 0.438 215 T N -2.189 112.170 114.554 -0.325 0.000 3.163 215 T HA 0.131 4.478 4.350 -0.006 0.000 0.252 215 T C 0.147 174.746 174.700 -0.169 0.000 1.056 215 T CA -0.485 61.426 62.100 -0.314 0.000 0.947 215 T CB -0.163 68.391 68.868 -0.522 0.000 1.016 215 T HN -0.005 nan 8.240 nan 0.000 0.554 216 N N 2.192 120.817 118.700 -0.125 0.000 2.725 216 N HA -0.159 4.577 4.740 -0.006 0.000 0.251 216 N C 0.094 175.566 175.510 -0.064 0.000 1.031 216 N CA 1.090 54.093 53.050 -0.078 0.000 0.720 216 N CB -1.909 36.539 38.487 -0.064 0.000 0.930 216 N HN 0.912 nan 8.380 nan 0.000 0.543 217 S N -1.244 114.418 115.700 -0.064 0.000 2.584 217 S HA 0.207 4.673 4.470 -0.006 0.000 0.270 217 S C 1.346 175.925 174.600 -0.036 0.000 1.346 217 S CA -0.289 57.887 58.200 -0.039 0.000 1.018 217 S CB 1.953 65.141 63.200 -0.019 0.000 0.899 217 S HN 0.283 nan 8.310 nan 0.000 0.542 218 E N 0.995 121.175 120.200 -0.034 0.000 2.153 218 E HA -0.062 4.284 4.350 -0.006 0.000 0.194 218 E C 1.632 178.194 176.600 -0.063 0.000 0.988 218 E CA 1.251 57.622 56.400 -0.048 0.000 0.811 218 E CB -0.451 29.223 29.700 -0.042 0.000 0.746 218 E HN 0.753 nan 8.360 nan 0.000 0.466 219 L N -0.404 120.787 121.223 -0.053 0.000 2.017 219 L HA -0.146 4.191 4.340 -0.006 0.000 0.208 219 L C 2.408 179.301 176.870 0.038 0.000 1.073 219 L CA 1.216 56.041 54.840 -0.026 0.000 0.745 219 L CB -0.475 41.549 42.059 -0.058 0.000 0.894 219 L HN 0.227 nan 8.230 nan 0.000 0.432 220 A N -0.495 122.335 122.820 0.016 0.000 1.969 220 A HA -0.193 4.124 4.320 -0.006 0.000 0.218 220 A C 2.146 179.733 177.584 0.006 0.000 1.169 220 A CA 1.300 53.355 52.037 0.030 0.000 0.635 220 A CB -0.528 18.474 19.000 0.003 0.000 0.810 220 A HN 0.327 nan 8.150 nan 0.000 0.445 221 L N -0.769 120.435 121.223 -0.031 0.000 2.056 221 L HA -0.076 4.260 4.340 -0.006 0.000 0.207 221 L C 2.465 179.281 176.870 -0.090 0.000 1.078 221 L CA 2.390 57.200 54.840 -0.050 0.000 0.749 221 L CB -0.449 41.577 42.059 -0.054 0.000 0.901 221 L HN 0.526 nan 8.230 nan 0.000 0.433 222 M N -1.890 117.611 119.600 -0.165 0.000 2.117 222 M HA -0.251 4.226 4.480 -0.006 0.000 0.262 222 M C 1.027 177.082 176.300 -0.409 0.000 1.065 222 M CA 1.849 56.936 55.300 -0.355 0.000 1.114 222 M CB -0.078 32.174 32.600 -0.580 0.000 1.361 222 M HN 0.281 nan 8.290 nan 0.000 0.408 223 Y N 0.622 120.916 120.300 -0.011 0.000 2.524 223 Y HA 0.268 4.815 4.550 -0.005 0.000 0.266 223 Y C 0.352 176.248 175.900 -0.006 0.000 1.180 223 Y CA -0.620 57.477 58.100 -0.005 0.000 1.244 223 Y CB -0.326 38.129 38.460 -0.008 0.000 1.125 223 Y HN 0.349 nan 8.280 nan 0.000 0.524 224 N N 1.436 120.186 118.700 0.082 0.000 2.727 224 N HA -0.248 4.489 4.740 -0.006 0.000 0.249 224 N C -0.579 174.965 175.510 0.056 0.000 1.048 224 N CA 1.384 54.465 53.050 0.052 0.000 0.714 224 N CB -1.033 37.481 38.487 0.045 0.000 0.959 224 N HN 0.487 nan 8.380 nan 0.000 0.544 225 D N -2.681 117.755 120.400 0.060 0.000 3.059 225 D HA -0.173 4.463 4.640 -0.006 0.000 0.213 225 D C -0.038 176.287 176.300 0.042 0.000 1.144 225 D CA 1.855 55.880 54.000 0.042 0.000 0.975 225 D CB -1.547 39.266 40.800 0.022 0.000 1.125 225 D HN 0.757 nan 8.370 nan 0.000 0.412 226 S N -1.494 114.239 115.700 0.056 0.000 2.478 226 S HA 0.571 5.038 4.470 -0.006 0.000 0.312 226 S C 0.414 175.019 174.600 0.008 0.000 1.094 226 S CA 0.047 58.267 58.200 0.033 0.000 1.081 226 S CB 2.442 65.663 63.200 0.035 0.000 1.007 226 S HN 0.215 nan 8.310 nan 0.000 0.475 227 S N 1.527 117.220 115.700 -0.011 0.000 3.477 227 S HA -0.138 4.329 4.470 -0.006 0.000 0.371 227 S C 1.170 175.690 174.600 -0.133 0.000 0.965 227 S CA 0.568 58.738 58.200 -0.050 0.000 1.239 227 S CB -2.010 61.161 63.200 -0.047 0.000 0.918 227 S HN 0.785 nan 8.310 nan 0.000 0.498 228 V N 0.510 120.372 119.914 -0.087 0.000 2.233 228 V HA -0.244 3.872 4.120 -0.006 0.000 0.247 228 V C 2.248 178.196 176.094 -0.243 0.000 1.050 228 V CA 2.476 64.720 62.300 -0.093 0.000 1.010 228 V CB -0.462 31.369 31.823 0.013 0.000 0.637 228 V HN 0.676 nan 8.190 nan 0.000 0.444 229 L N -0.528 120.548 121.223 -0.245 0.000 2.056 229 L HA -0.181 4.155 4.340 -0.006 0.000 0.207 229 L C 2.613 179.069 176.870 -0.689 0.000 1.078 229 L CA 1.503 56.063 54.840 -0.468 0.000 0.749 229 L CB -0.560 41.267 42.059 -0.385 0.000 0.901 229 L HN 0.321 nan 8.230 nan 0.000 0.433 230 E N -0.095 119.920 120.200 -0.308 0.000 2.110 230 E HA -0.173 4.174 4.350 -0.006 0.000 0.193 230 E C 1.986 178.474 176.600 -0.186 0.000 0.988 230 E CA 0.871 57.210 56.400 -0.102 0.000 0.804 230 E CB -0.227 29.492 29.700 0.031 0.000 0.745 230 E HN 0.347 nan 8.360 nan 0.000 0.458 231 N N -0.056 118.423 118.700 -0.368 0.000 2.120 231 N HA -0.182 4.554 4.740 -0.006 0.000 0.188 231 N C 1.803 177.058 175.510 -0.425 0.000 1.024 231 N CA 1.247 53.992 53.050 -0.508 0.000 0.852 231 N CB -0.247 37.568 38.487 -1.120 0.000 1.003 231 N HN 0.272 nan 8.380 nan 0.000 0.424 232 H N 0.790 119.520 119.070 -0.566 0.000 2.357 232 H HA -0.051 4.502 4.556 -0.006 0.000 0.301 232 H C 1.838 177.096 175.328 -0.117 0.000 1.082 232 H CA 1.739 57.657 56.048 -0.217 0.000 1.342 232 H CB -0.088 29.563 29.762 -0.185 0.000 1.389 232 H HN 0.288 nan 8.280 nan 0.000 0.511 233 H N -0.016 118.973 119.070 -0.136 0.000 2.352 233 H HA -0.115 4.437 4.556 -0.006 0.000 0.299 233 H C 2.623 177.857 175.328 -0.157 0.000 1.097 233 H CA 1.479 57.416 56.048 -0.185 0.000 1.311 233 H CB -0.594 29.106 29.762 -0.103 0.000 1.377 233 H HN 0.354 nan 8.280 nan 0.000 0.504 234 L N 0.186 121.441 121.223 0.053 0.000 2.017 234 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 234 L C 2.894 179.886 176.870 0.203 0.000 1.073 234 L CA 1.118 56.034 54.840 0.126 0.000 0.745 234 L CB -0.541 41.645 42.059 0.213 0.000 0.894 234 L HN 0.231 nan 8.230 nan 0.000 0.432 235 A N -0.531 122.363 122.820 0.123 0.000 1.908 235 A HA -0.173 4.144 4.320 -0.006 0.000 0.218 235 A C 2.317 179.944 177.584 0.073 0.000 1.181 235 A CA 2.031 54.157 52.037 0.149 0.000 0.627 235 A CB -0.888 18.204 19.000 0.153 0.000 0.818 235 A HN 0.211 nan 8.150 nan 0.000 0.445 236 V N -0.179 119.671 119.914 -0.106 0.000 2.307 236 V HA -0.150 3.967 4.120 -0.006 0.000 0.245 236 V C 2.851 178.895 176.094 -0.083 0.000 1.045 236 V CA 1.920 64.129 62.300 -0.152 0.000 1.024 236 V CB -1.507 30.137 31.823 -0.298 0.000 0.651 236 V HN 0.613 nan 8.190 nan 0.000 0.449 237 G N -0.720 108.025 108.800 -0.090 0.000 2.440 237 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.218 237 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.218 237 G C 1.458 176.413 174.900 0.091 0.000 1.154 237 G CA 0.945 45.995 45.100 -0.083 0.000 0.767 237 G HN 0.452 nan 8.290 nan 0.000 0.552 238 F N 0.792 120.868 119.950 0.211 0.000 2.234 238 F HA 0.193 4.717 4.527 -0.006 0.000 0.296 238 F C 2.672 178.565 175.800 0.155 0.000 1.089 238 F CA 1.070 59.207 58.000 0.229 0.000 1.343 238 F CB -0.115 38.984 39.000 0.165 0.000 1.040 238 F HN 0.025 nan 8.300 nan 0.000 0.498 239 K N 0.220 120.782 120.400 0.270 0.000 2.147 239 K HA -0.118 4.198 4.320 -0.006 0.000 0.205 239 K C 1.944 178.621 176.600 0.128 0.000 1.049 239 K CA 1.044 57.426 56.287 0.159 0.000 0.936 239 K CB -0.380 32.174 32.500 0.091 0.000 0.722 239 K HN 0.273 nan 8.250 nan 0.000 0.446 240 L N 0.859 122.154 121.223 0.121 0.000 2.275 240 L HA -0.143 4.193 4.340 -0.006 0.000 0.215 240 L C 1.941 178.981 176.870 0.283 0.000 1.119 240 L CA 0.639 55.548 54.840 0.116 0.000 0.790 240 L CB -0.333 41.714 42.059 -0.021 0.000 0.919 240 L HN 0.191 nan 8.230 nan 0.000 0.443 241 L N -0.680 120.727 121.223 0.306 0.000 2.265 241 L HA -0.202 4.135 4.340 -0.006 0.000 0.215 241 L C 2.249 179.185 176.870 0.110 0.000 1.117 241 L CA 1.016 55.947 54.840 0.152 0.000 0.782 241 L CB -0.356 41.757 42.059 0.089 0.000 0.914 241 L HN 0.379 nan 8.230 nan 0.000 0.441 242 Q N -0.692 119.179 119.800 0.118 0.000 2.425 242 Q HA 0.026 4.363 4.340 -0.006 0.000 0.204 242 Q C 0.231 176.273 176.000 0.070 0.000 0.933 242 Q CA 0.016 55.868 55.803 0.082 0.000 0.939 242 Q CB 0.302 29.086 28.738 0.078 0.000 1.044 242 Q HN 0.399 nan 8.270 nan 0.000 0.513 243 E N 1.526 121.775 120.200 0.082 0.000 2.392 243 E HA -0.002 4.345 4.350 -0.006 0.000 0.256 243 E C -0.188 176.446 176.600 0.057 0.000 1.145 243 E CA -0.087 56.353 56.400 0.066 0.000 0.929 243 E CB 0.472 30.212 29.700 0.068 0.000 0.998 243 E HN 0.023 nan 8.360 nan 0.000 0.442 244 E N 1.536 121.763 120.200 0.044 0.000 2.558 244 E HA -0.150 4.197 4.350 -0.006 0.000 0.255 244 E C -0.049 176.570 176.600 0.033 0.000 0.968 244 E CA 0.311 56.731 56.400 0.033 0.000 0.939 244 E CB -0.214 29.502 29.700 0.026 0.000 0.921 244 E HN 0.489 nan 8.360 nan 0.000 0.477 245 N N 2.758 121.474 118.700 0.026 0.000 2.727 245 N HA -0.232 4.504 4.740 -0.006 0.000 0.249 245 N C -0.724 174.803 175.510 0.028 0.000 1.048 245 N CA 1.084 54.145 53.050 0.018 0.000 0.714 245 N CB -1.407 37.087 38.487 0.011 0.000 0.959 245 N HN 0.480 nan 8.380 nan 0.000 0.544 246 C N -1.248 118.078 119.300 0.043 0.000 3.392 246 C HA 0.251 4.707 4.460 -0.006 0.000 0.301 246 C C 0.611 175.584 174.990 -0.028 0.000 1.354 246 C CA -0.522 58.550 59.018 0.090 0.000 1.732 246 C CB -0.397 27.461 27.740 0.197 0.000 2.269 246 C HN 0.543 nan 8.230 nan 0.000 0.673 247 D N 2.178 122.542 120.400 -0.060 0.000 2.455 247 D HA 0.111 4.747 4.640 -0.006 0.000 0.234 247 D C 1.310 177.472 176.300 -0.230 0.000 1.224 247 D CA -0.122 53.798 54.000 -0.134 0.000 0.999 247 D CB -0.085 40.694 40.800 -0.035 0.000 1.072 247 D HN 0.610 nan 8.370 nan 0.000 0.514 248 I N -0.884 119.385 120.570 -0.502 0.000 2.916 248 I HA -0.036 4.131 4.170 -0.006 0.000 0.267 248 I C 0.464 176.277 176.117 -0.506 0.000 1.263 248 I CA 0.639 61.611 61.300 -0.546 0.000 1.471 248 I CB -0.301 37.254 38.000 -0.742 0.000 1.089 248 I HN 0.021 nan 8.210 nan 0.000 0.468 249 F N 2.155 122.013 119.950 -0.153 0.000 2.641 249 F HA 0.187 4.710 4.527 -0.006 0.000 0.302 249 F C 2.322 178.088 175.800 -0.058 0.000 1.098 249 F CA -0.527 57.394 58.000 -0.131 0.000 1.318 249 F CB -0.710 38.169 39.000 -0.202 0.000 1.035 249 F HN 0.225 nan 8.300 nan 0.000 0.551 250 Q N -0.051 119.791 119.800 0.069 0.000 2.234 250 Q HA -0.201 4.136 4.340 -0.006 0.000 0.206 250 Q C 0.691 176.735 176.000 0.073 0.000 0.980 250 Q CA 1.778 57.616 55.803 0.058 0.000 0.869 250 Q CB -0.391 28.363 28.738 0.025 0.000 0.912 250 Q HN 0.234 nan 8.270 nan 0.000 0.436 251 N N -0.033 118.725 118.700 0.097 0.000 2.230 251 N HA 0.177 4.914 4.740 -0.006 0.000 0.202 251 N C -0.681 174.908 175.510 0.132 0.000 1.119 251 N CA -0.022 53.089 53.050 0.102 0.000 0.851 251 N CB 0.401 38.948 38.487 0.099 0.000 0.990 251 N HN 0.128 nan 8.380 nan 0.000 0.497 252 L N 0.989 122.299 121.223 0.146 0.000 2.418 252 L HA 0.177 4.514 4.340 -0.006 0.000 0.265 252 L C 1.391 178.308 176.870 0.079 0.000 1.143 252 L CA -0.113 54.812 54.840 0.141 0.000 0.809 252 L CB 0.568 42.681 42.059 0.090 0.000 1.124 252 L HN 0.091 nan 8.230 nan 0.000 0.456 253 T N -1.402 113.192 114.554 0.067 0.000 2.766 253 T HA 0.156 4.503 4.350 -0.006 0.000 0.295 253 T C 1.129 175.835 174.700 0.012 0.000 1.024 253 T CA -0.477 61.645 62.100 0.036 0.000 1.018 253 T CB 0.477 69.364 68.868 0.033 0.000 1.002 253 T HN 0.526 nan 8.240 nan 0.000 0.532 254 K N 0.273 120.674 120.400 0.002 0.000 2.063 254 K HA -0.151 4.166 4.320 -0.006 0.000 0.208 254 K C 2.381 178.963 176.600 -0.030 0.000 1.048 254 K CA 1.629 57.906 56.287 -0.015 0.000 0.928 254 K CB -0.201 32.291 32.500 -0.014 0.000 0.713 254 K HN 0.696 nan 8.250 nan 0.000 0.442 255 K N 1.428 121.815 120.400 -0.022 0.000 2.057 255 K HA -0.212 4.105 4.320 -0.006 0.000 0.207 255 K C 2.073 178.651 176.600 -0.038 0.000 1.049 255 K CA 1.527 57.796 56.287 -0.029 0.000 0.931 255 K CB 0.071 32.562 32.500 -0.015 0.000 0.714 255 K HN 0.155 nan 8.250 nan 0.000 0.440 256 Q N -0.014 119.772 119.800 -0.023 0.000 2.084 256 Q HA -0.134 4.203 4.340 -0.006 0.000 0.202 256 Q C 2.230 178.159 176.000 -0.118 0.000 0.978 256 Q CA 1.542 57.324 55.803 -0.035 0.000 0.844 256 Q CB 0.018 28.771 28.738 0.025 0.000 0.898 256 Q HN 0.293 nan 8.270 nan 0.000 0.426 257 R N 0.342 120.771 120.500 -0.118 0.000 2.081 257 R HA -0.146 4.191 4.340 -0.006 0.000 0.235 257 R C 2.301 178.497 176.300 -0.175 0.000 1.131 257 R CA 1.397 57.388 56.100 -0.182 0.000 0.960 257 R CB -0.081 30.154 30.300 -0.108 0.000 0.856 257 R HN 0.314 nan 8.270 nan 0.000 0.436 258 Q N -0.344 119.383 119.800 -0.122 0.000 2.084 258 Q HA -0.145 4.192 4.340 -0.006 0.000 0.202 258 Q C 2.255 178.184 176.000 -0.118 0.000 0.978 258 Q CA 1.725 57.457 55.803 -0.118 0.000 0.844 258 Q CB -0.118 28.565 28.738 -0.092 0.000 0.898 258 Q HN 0.208 nan 8.270 nan 0.000 0.426 259 S N 0.653 116.289 115.700 -0.106 0.000 2.356 259 S HA -0.134 4.333 4.470 -0.006 0.000 0.223 259 S C 1.884 176.439 174.600 -0.075 0.000 1.032 259 S CA 0.910 59.057 58.200 -0.088 0.000 1.005 259 S CB -0.227 62.938 63.200 -0.057 0.000 0.867 259 S HN 0.395 nan 8.310 nan 0.000 0.449 260 L N 1.499 122.638 121.223 -0.139 0.000 2.017 260 L HA -0.058 4.278 4.340 -0.006 0.000 0.208 260 L C 2.638 179.460 176.870 -0.081 0.000 1.073 260 L CA 1.974 56.705 54.840 -0.182 0.000 0.745 260 L CB -0.459 41.328 42.059 -0.453 0.000 0.894 260 L HN 0.314 nan 8.230 nan 0.000 0.432 261 R N 0.038 120.475 120.500 -0.105 0.000 2.083 261 R HA -0.263 4.074 4.340 -0.006 0.000 0.237 261 R C 2.468 178.785 176.300 0.028 0.000 1.137 261 R CA 2.162 58.239 56.100 -0.038 0.000 0.951 261 R CB -0.304 29.832 30.300 -0.274 0.000 0.851 261 R HN 0.358 nan 8.270 nan 0.000 0.434 262 K N 0.106 120.494 120.400 -0.020 0.000 2.026 262 K HA -0.156 4.160 4.320 -0.006 0.000 0.208 262 K C 2.146 178.819 176.600 0.121 0.000 1.048 262 K CA 1.918 58.216 56.287 0.019 0.000 0.929 262 K CB -0.061 32.411 32.500 -0.046 0.000 0.713 262 K HN 0.226 nan 8.250 nan 0.000 0.439 263 M N 0.288 119.973 119.600 0.143 0.000 2.117 263 M HA -0.162 4.315 4.480 -0.006 0.000 0.262 263 M C 2.164 178.560 176.300 0.161 0.000 1.065 263 M CA 1.252 56.668 55.300 0.193 0.000 1.114 263 M CB -0.110 32.587 32.600 0.162 0.000 1.361 263 M HN 0.010 nan 8.290 nan 0.000 0.408 264 V N 0.759 120.792 119.914 0.197 0.000 2.343 264 V HA -0.265 3.852 4.120 -0.006 0.000 0.247 264 V C 2.196 178.440 176.094 0.250 0.000 1.051 264 V CA 1.741 64.194 62.300 0.255 0.000 1.036 264 V CB -0.536 31.538 31.823 0.418 0.000 0.654 264 V HN 0.415 nan 8.190 nan 0.000 0.451 265 I N 0.078 120.814 120.570 0.276 0.000 2.179 265 I HA -0.239 3.928 4.170 -0.006 0.000 0.242 265 I C 2.290 178.491 176.117 0.139 0.000 1.088 265 I CA 1.666 63.094 61.300 0.214 0.000 1.357 265 I CB -0.510 37.583 38.000 0.156 0.000 1.051 265 I HN 0.304 nan 8.210 nan 0.000 0.409 266 D N 0.846 121.325 120.400 0.131 0.000 2.149 266 D HA -0.148 4.489 4.640 -0.006 0.000 0.198 266 D C 2.216 178.557 176.300 0.068 0.000 0.990 266 D CA 1.384 55.445 54.000 0.102 0.000 0.839 266 D CB -0.147 40.734 40.800 0.134 0.000 0.948 266 D HN 0.355 nan 8.370 nan 0.000 0.460 267 I N 0.085 120.698 120.570 0.073 0.000 2.193 267 I HA -0.192 3.974 4.170 -0.006 0.000 0.240 267 I C 2.357 178.506 176.117 0.053 0.000 1.084 267 I CA 0.538 61.863 61.300 0.041 0.000 1.365 267 I CB -0.073 37.946 38.000 0.031 0.000 1.064 267 I HN -0.125 nan 8.210 nan 0.000 0.410 268 V N 1.050 121.018 119.914 0.090 0.000 2.427 268 V HA -0.239 3.878 4.120 -0.006 0.000 0.248 268 V C 2.350 178.507 176.094 0.104 0.000 1.051 268 V CA 1.473 63.843 62.300 0.116 0.000 1.048 268 V CB -0.504 31.404 31.823 0.140 0.000 0.666 268 V HN 0.370 nan 8.190 nan 0.000 0.456 269 L N 0.298 121.567 121.223 0.078 0.000 2.191 269 L HA -0.129 4.208 4.340 -0.006 0.000 0.212 269 L C 2.557 179.445 176.870 0.031 0.000 1.103 269 L CA 1.348 56.218 54.840 0.049 0.000 0.769 269 L CB -0.657 41.425 42.059 0.038 0.000 0.908 269 L HN 0.376 nan 8.230 nan 0.000 0.438 270 A N -0.286 122.545 122.820 0.017 0.000 2.168 270 A HA -0.121 4.196 4.320 -0.006 0.000 0.215 270 A C 2.231 179.779 177.584 -0.061 0.000 1.152 270 A CA 1.501 53.516 52.037 -0.035 0.000 0.716 270 A CB -0.686 18.285 19.000 -0.048 0.000 0.794 270 A HN 0.506 nan 8.150 nan 0.000 0.465 271 T N -2.338 112.237 114.554 0.035 0.000 3.113 271 T HA -0.001 4.345 4.350 -0.006 0.000 0.256 271 T C 0.526 175.311 174.700 0.142 0.000 1.131 271 T CA 0.374 62.544 62.100 0.117 0.000 1.074 271 T CB -0.428 68.564 68.868 0.207 0.000 0.944 271 T HN 0.320 nan 8.240 nan 0.000 0.516 272 D N 1.406 121.857 120.400 0.086 0.000 2.412 272 D HA 0.022 4.658 4.640 -0.006 0.000 0.257 272 D C 1.190 177.543 176.300 0.088 0.000 1.217 272 D CA -0.283 53.770 54.000 0.088 0.000 0.897 272 D CB 0.673 41.502 40.800 0.048 0.000 1.132 272 D HN -0.013 nan 8.370 nan 0.000 0.493 273 M N 2.713 122.396 119.600 0.138 0.000 2.358 273 M HA -0.156 4.321 4.480 -0.006 0.000 0.264 273 M C 2.016 178.404 176.300 0.147 0.000 1.064 273 M CA 0.817 56.219 55.300 0.170 0.000 1.093 273 M CB -1.177 31.530 32.600 0.178 0.000 1.401 273 M HN 0.541 nan 8.290 nan 0.000 0.440 274 S N -0.120 115.640 115.700 0.100 0.000 2.474 274 S HA -0.096 4.371 4.470 -0.006 0.000 0.235 274 S C 1.556 176.199 174.600 0.072 0.000 0.997 274 S CA 0.756 59.006 58.200 0.083 0.000 0.949 274 S CB -0.294 62.939 63.200 0.056 0.000 0.766 274 S HN 0.533 nan 8.310 nan 0.000 0.517 275 K N -0.231 120.201 120.400 0.053 0.000 2.374 275 K HA 0.135 4.452 4.320 -0.006 0.000 0.196 275 K C 1.554 178.149 176.600 -0.009 0.000 1.023 275 K CA 0.410 56.702 56.287 0.009 0.000 1.103 275 K CB -0.115 32.368 32.500 -0.027 0.000 0.848 275 K HN 0.559 nan 8.250 nan 0.000 0.528 276 H N 1.688 120.735 119.070 -0.038 0.000 2.319 276 H HA -0.091 4.461 4.556 -0.006 0.000 0.299 276 H C 1.939 177.292 175.328 0.042 0.000 1.092 276 H CA 1.863 57.908 56.048 -0.004 0.000 1.302 276 H CB 0.169 30.028 29.762 0.161 0.000 1.373 276 H HN -0.049 nan 8.280 nan 0.000 0.497 277 M N 0.365 119.910 119.600 -0.092 0.000 2.159 277 M HA -0.139 4.338 4.480 -0.006 0.000 0.263 277 M C 1.749 177.977 176.300 -0.120 0.000 1.063 277 M CA 1.173 56.394 55.300 -0.132 0.000 1.110 277 M CB -0.833 31.784 32.600 0.028 0.000 1.374 277 M HN 0.380 nan 8.290 nan 0.000 0.411 278 N N 0.443 119.099 118.700 -0.074 0.000 2.216 278 N HA -0.008 4.728 4.740 -0.006 0.000 0.183 278 N C 1.884 177.348 175.510 -0.077 0.000 1.017 278 N CA 0.838 53.855 53.050 -0.056 0.000 0.861 278 N CB -0.375 38.094 38.487 -0.030 0.000 0.986 278 N HN 0.307 nan 8.380 nan 0.000 0.428 279 L N 0.092 121.248 121.223 -0.111 0.000 2.017 279 L HA -0.145 4.191 4.340 -0.006 0.000 0.208 279 L C 2.090 178.904 176.870 -0.094 0.000 1.073 279 L CA 0.875 55.651 54.840 -0.106 0.000 0.745 279 L CB -0.285 41.680 42.059 -0.157 0.000 0.894 279 L HN 0.179 nan 8.230 nan 0.000 0.432 280 L N -0.070 121.052 121.223 -0.168 0.000 2.056 280 L HA -0.117 4.220 4.340 -0.006 0.000 0.207 280 L C 2.593 179.420 176.870 -0.072 0.000 1.078 280 L CA 2.006 56.765 54.840 -0.135 0.000 0.749 280 L CB -0.771 41.129 42.059 -0.264 0.000 0.901 280 L HN 0.147 nan 8.230 nan 0.000 0.433 281 A N -0.824 121.953 122.820 -0.072 0.000 1.902 281 A HA -0.215 4.101 4.320 -0.006 0.000 0.217 281 A C 1.988 179.557 177.584 -0.026 0.000 1.181 281 A CA 1.926 53.941 52.037 -0.037 0.000 0.623 281 A CB -0.781 18.201 19.000 -0.030 0.000 0.818 281 A HN 0.518 nan 8.150 nan 0.000 0.443 282 D N -0.683 119.700 120.400 -0.029 0.000 2.183 282 D HA -0.079 4.558 4.640 -0.006 0.000 0.203 282 D C 1.787 178.078 176.300 -0.014 0.000 0.969 282 D CA 0.883 54.872 54.000 -0.020 0.000 0.842 282 D CB -0.281 40.507 40.800 -0.020 0.000 0.957 282 D HN 0.347 nan 8.370 nan 0.000 0.484 283 L N 1.146 122.362 121.223 -0.011 0.000 2.093 283 L HA -0.095 4.242 4.340 -0.006 0.000 0.208 283 L C 1.868 178.733 176.870 -0.008 0.000 1.085 283 L CA 1.674 56.516 54.840 0.004 0.000 0.755 283 L CB -0.185 41.893 42.059 0.031 0.000 0.904 283 L HN -0.168 nan 8.230 nan 0.000 0.435 284 K N -1.376 119.018 120.400 -0.010 0.000 2.097 284 K HA -0.117 4.200 4.320 -0.006 0.000 0.206 284 K C 1.882 178.473 176.600 -0.016 0.000 1.049 284 K CA 1.774 58.054 56.287 -0.010 0.000 0.933 284 K CB -0.306 32.191 32.500 -0.005 0.000 0.717 284 K HN 0.358 nan 8.250 nan 0.000 0.442 285 T N 1.678 116.223 114.554 -0.015 0.000 2.746 285 T HA -0.160 4.187 4.350 -0.006 0.000 0.267 285 T C 1.726 176.413 174.700 -0.022 0.000 1.039 285 T CA 1.405 63.495 62.100 -0.016 0.000 1.142 285 T CB -0.097 68.763 68.868 -0.013 0.000 0.866 285 T HN 0.297 nan 8.240 nan 0.000 0.444 286 M N 0.961 120.546 119.600 -0.025 0.000 2.159 286 M HA -0.078 4.398 4.480 -0.006 0.000 0.263 286 M C 2.046 178.319 176.300 -0.046 0.000 1.063 286 M CA 1.483 56.763 55.300 -0.033 0.000 1.110 286 M CB -0.298 32.282 32.600 -0.033 0.000 1.374 286 M HN 0.040 nan 8.290 nan 0.000 0.411 287 V N 1.025 120.910 119.914 -0.048 0.000 2.407 287 V HA -0.250 3.866 4.120 -0.006 0.000 0.248 287 V C 2.018 178.082 176.094 -0.050 0.000 1.055 287 V CA 2.206 64.470 62.300 -0.059 0.000 1.049 287 V CB -0.844 30.948 31.823 -0.053 0.000 0.662 287 V HN 0.563 nan 8.190 nan 0.000 0.455 288 E N 0.227 120.405 120.200 -0.037 0.000 2.150 288 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 288 E C 1.968 178.547 176.600 -0.035 0.000 0.985 288 E CA 1.655 58.035 56.400 -0.033 0.000 0.814 288 E CB -0.135 29.550 29.700 -0.024 0.000 0.752 288 E HN 0.771 nan 8.360 nan 0.000 0.466 289 T N -1.250 113.283 114.554 -0.035 0.000 3.145 289 T HA 0.136 4.482 4.350 -0.006 0.000 0.255 289 T C 0.466 175.140 174.700 -0.042 0.000 1.039 289 T CA -0.504 61.575 62.100 -0.034 0.000 0.928 289 T CB -0.004 68.847 68.868 -0.028 0.000 1.029 289 T HN -0.112 nan 8.240 nan 0.000 0.554 290 K N 2.155 122.524 120.400 -0.052 0.000 2.530 290 K HA -0.006 4.311 4.320 -0.006 0.000 0.280 290 K C -0.630 175.934 176.600 -0.060 0.000 1.004 290 K CA 0.547 56.796 56.287 -0.063 0.000 1.071 290 K CB 0.272 32.727 32.500 -0.075 0.000 0.876 290 K HN 0.293 nan 8.250 nan 0.000 0.487 291 K N 3.739 124.101 120.400 -0.063 0.000 2.376 291 K HA 0.355 4.671 4.320 -0.006 0.000 0.257 291 K C -1.065 175.495 176.600 -0.067 0.000 0.939 291 K CA -0.946 55.306 56.287 -0.058 0.000 0.809 291 K CB 1.880 34.349 32.500 -0.051 0.000 1.121 291 K HN 0.468 nan 8.250 nan 0.000 0.425 292 V N -1.295 118.582 119.914 -0.062 0.000 3.130 292 V HA 0.576 4.693 4.120 -0.006 0.000 0.310 292 V C 0.207 176.269 176.094 -0.054 0.000 1.158 292 V CA -1.011 61.251 62.300 -0.064 0.000 1.029 292 V CB 1.440 33.223 31.823 -0.067 0.000 1.057 292 V HN 0.871 nan 8.190 nan 0.000 0.436 293 T N -0.659 113.863 114.554 -0.053 0.000 2.729 293 T HA 0.272 4.618 4.350 -0.006 0.000 0.298 293 T C 1.422 176.099 174.700 -0.038 0.000 1.013 293 T CA 0.396 62.469 62.100 -0.044 0.000 0.957 293 T CB 0.779 69.621 68.868 -0.044 0.000 1.130 293 T HN 1.740 nan 8.240 nan 0.000 0.526 294 S N -0.485 115.196 115.700 -0.032 0.000 2.474 294 S HA -0.046 4.421 4.470 -0.006 0.000 0.235 294 S C 1.796 176.380 174.600 -0.026 0.000 0.997 294 S CA 0.671 58.855 58.200 -0.028 0.000 0.949 294 S CB -0.740 62.447 63.200 -0.023 0.000 0.766 294 S HN 0.619 nan 8.310 nan 0.000 0.517 295 S N 0.444 116.127 115.700 -0.028 0.000 2.575 295 S HA 0.479 4.946 4.470 -0.006 0.000 0.215 295 S C 1.354 175.936 174.600 -0.029 0.000 0.966 295 S CA 0.262 58.447 58.200 -0.025 0.000 0.911 295 S CB 0.201 63.386 63.200 -0.025 0.000 0.780 295 S HN 1.043 nan 8.310 nan 0.000 0.514 296 G N 1.219 109.998 108.800 -0.036 0.000 2.141 296 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.242 296 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.242 296 G C 0.055 174.920 174.900 -0.058 0.000 0.982 296 G CA -0.085 44.990 45.100 -0.042 0.000 0.662 296 G HN 0.391 nan 8.290 nan 0.000 0.527 297 V N 1.992 121.870 119.914 -0.061 0.000 2.530 297 V HA 0.390 4.507 4.120 -0.006 0.000 0.282 297 V C 1.442 177.479 176.094 -0.095 0.000 1.048 297 V CA -0.495 61.759 62.300 -0.077 0.000 0.997 297 V CB 1.454 33.235 31.823 -0.070 0.000 0.987 297 V HN 0.345 nan 8.190 nan 0.000 0.477 298 L N 5.662 126.812 121.223 -0.122 0.000 2.453 298 L HA 0.226 4.563 4.340 -0.006 0.000 0.272 298 L C -0.196 176.590 176.870 -0.140 0.000 1.182 298 L CA 0.069 54.827 54.840 -0.136 0.000 0.858 298 L CB 0.341 42.300 42.059 -0.167 0.000 1.120 298 L HN 0.470 nan 8.230 nan 0.000 0.474 299 L N 6.104 127.258 121.223 -0.115 0.000 2.301 299 L HA 0.439 4.775 4.340 -0.006 0.000 0.278 299 L C -0.673 176.137 176.870 -0.099 0.000 1.022 299 L CA -0.213 54.565 54.840 -0.103 0.000 0.854 299 L CB 0.804 42.818 42.059 -0.075 0.000 1.226 299 L HN 0.457 nan 8.230 nan 0.000 0.429 300 L N 2.713 123.863 121.223 -0.121 0.000 2.342 300 L HA 0.347 4.683 4.340 -0.006 0.000 0.276 300 L C 0.285 177.115 176.870 -0.066 0.000 0.997 300 L CA -0.318 54.465 54.840 -0.096 0.000 0.838 300 L CB 1.953 43.935 42.059 -0.128 0.000 1.224 300 L HN 0.409 nan 8.230 nan 0.000 0.416 301 D N 1.748 122.128 120.400 -0.033 0.000 2.320 301 D HA -0.053 4.584 4.640 -0.006 0.000 0.228 301 D C 0.704 177.019 176.300 0.024 0.000 0.978 301 D CA 0.855 54.849 54.000 -0.009 0.000 0.905 301 D CB 0.428 41.224 40.800 -0.007 0.000 1.051 301 D HN 0.666 nan 8.370 nan 0.000 0.471 302 N N -1.167 117.552 118.700 0.033 0.000 2.434 302 N HA 0.015 4.752 4.740 -0.006 0.000 0.266 302 N C 0.531 176.105 175.510 0.107 0.000 1.223 302 N CA -0.506 52.589 53.050 0.075 0.000 0.972 302 N CB -0.002 38.525 38.487 0.066 0.000 1.207 302 N HN 0.053 nan 8.380 nan 0.000 0.525 303 Y N 0.336 120.655 120.300 0.033 0.000 2.181 303 Y HA -0.193 4.353 4.550 -0.005 0.000 0.288 303 Y C 2.569 178.498 175.900 0.049 0.000 1.146 303 Y CA 2.097 60.225 58.100 0.046 0.000 1.164 303 Y CB -0.619 37.861 38.460 0.034 0.000 0.982 303 Y HN 0.687 nan 8.280 nan 0.000 0.515 304 S N -0.230 115.494 115.700 0.041 0.000 2.374 304 S HA -0.216 4.251 4.470 -0.006 0.000 0.227 304 S C 1.741 176.288 174.600 -0.087 0.000 1.037 304 S CA 1.994 60.173 58.200 -0.034 0.000 1.024 304 S CB -0.481 62.742 63.200 0.038 0.000 0.861 304 S HN 0.610 nan 8.310 nan 0.000 0.456 305 D N 0.451 120.824 120.400 -0.046 0.000 2.123 305 D HA 0.025 4.661 4.640 -0.006 0.000 0.200 305 D C 2.339 178.627 176.300 -0.020 0.000 0.976 305 D CA 0.789 54.770 54.000 -0.030 0.000 0.831 305 D CB -0.270 40.518 40.800 -0.018 0.000 0.974 305 D HN 0.412 nan 8.370 nan 0.000 0.469 306 R N 0.099 120.583 120.500 -0.026 0.000 2.073 306 R HA -0.063 4.273 4.340 -0.006 0.000 0.234 306 R C 2.249 178.564 176.300 0.026 0.000 1.134 306 R CA 0.629 56.786 56.100 0.094 0.000 0.952 306 R CB -0.304 30.072 30.300 0.127 0.000 0.850 306 R HN 0.103 nan 8.270 nan 0.000 0.433 307 I N 1.245 121.642 120.570 -0.289 0.000 2.394 307 I HA -0.230 3.936 4.170 -0.006 0.000 0.251 307 I C 2.389 178.422 176.117 -0.140 0.000 1.136 307 I CA 1.401 62.505 61.300 -0.327 0.000 1.425 307 I CB -0.261 37.311 38.000 -0.714 0.000 1.079 307 I HN 0.179 nan 8.210 nan 0.000 0.425 308 Q N -0.264 119.478 119.800 -0.097 0.000 2.084 308 Q HA -0.179 4.158 4.340 -0.006 0.000 0.202 308 Q C 2.204 178.229 176.000 0.043 0.000 0.978 308 Q CA 2.217 58.004 55.803 -0.026 0.000 0.844 308 Q CB -0.003 28.724 28.738 -0.018 0.000 0.898 308 Q HN 0.414 nan 8.270 nan 0.000 0.426 309 V N 1.019 120.994 119.914 0.101 0.000 2.358 309 V HA -0.267 3.850 4.120 -0.006 0.000 0.246 309 V C 2.309 178.522 176.094 0.197 0.000 1.047 309 V CA 1.434 63.870 62.300 0.227 0.000 1.035 309 V CB -0.462 31.555 31.823 0.324 0.000 0.658 309 V HN 0.384 nan 8.190 nan 0.000 0.452 310 L N -0.673 120.569 121.223 0.033 0.000 2.093 310 L HA -0.223 4.114 4.340 -0.006 0.000 0.208 310 L C 2.664 179.492 176.870 -0.070 0.000 1.085 310 L CA 1.544 56.310 54.840 -0.123 0.000 0.755 310 L CB -0.590 41.319 42.059 -0.250 0.000 0.904 310 L HN 0.364 nan 8.230 nan 0.000 0.435 311 Q N -0.214 119.564 119.800 -0.037 0.000 2.050 311 Q HA -0.185 4.152 4.340 -0.006 0.000 0.202 311 Q C 2.054 178.046 176.000 -0.014 0.000 0.980 311 Q CA 1.459 57.245 55.803 -0.030 0.000 0.840 311 Q CB -0.121 28.599 28.738 -0.031 0.000 0.898 311 Q HN 0.499 nan 8.270 nan 0.000 0.424 312 N N 0.279 118.994 118.700 0.024 0.000 2.244 312 N HA -0.126 4.610 4.740 -0.006 0.000 0.183 312 N C 1.716 177.105 175.510 -0.202 0.000 1.016 312 N CA 0.880 53.948 53.050 0.030 0.000 0.866 312 N CB -0.093 38.487 38.487 0.156 0.000 0.980 312 N HN 0.294 nan 8.380 nan 0.000 0.430 313 M N 0.775 120.232 119.600 -0.239 0.000 2.067 313 M HA -0.126 4.351 4.480 -0.006 0.000 0.260 313 M C 1.773 177.832 176.300 -0.401 0.000 1.069 313 M CA 1.420 56.377 55.300 -0.571 0.000 1.117 313 M CB 0.047 32.507 32.600 -0.233 0.000 1.334 313 M HN -0.149 nan 8.290 nan 0.000 0.407 314 V N -0.229 119.557 119.914 -0.213 0.000 2.515 314 V HA -0.255 3.861 4.120 -0.006 0.000 0.250 314 V C 2.332 178.339 176.094 -0.145 0.000 1.058 314 V CA 2.131 64.327 62.300 -0.174 0.000 1.064 314 V CB -1.264 30.480 31.823 -0.132 0.000 0.675 314 V HN 0.601 nan 8.190 nan 0.000 0.461 315 H N -0.361 118.584 119.070 -0.209 0.000 2.353 315 H HA -0.171 4.382 4.556 -0.006 0.000 0.300 315 H C 2.243 177.444 175.328 -0.212 0.000 1.090 315 H CA 2.141 58.098 56.048 -0.152 0.000 1.327 315 H CB -0.575 29.132 29.762 -0.091 0.000 1.383 315 H HN 0.400 nan 8.280 nan 0.000 0.508 316 C N 0.327 119.335 119.300 -0.486 0.000 2.429 316 C HA -0.010 4.446 4.460 -0.006 0.000 0.277 316 C C 3.112 177.983 174.990 -0.199 0.000 1.262 316 C CA 1.017 59.589 59.018 -0.744 0.000 1.733 316 C CB -1.341 25.494 27.740 -1.509 0.000 2.010 316 C HN 0.781 nan 8.230 nan 0.000 0.483 317 A N 0.304 123.028 122.820 -0.160 0.000 1.902 317 A HA -0.244 4.072 4.320 -0.006 0.000 0.217 317 A C 1.867 179.404 177.584 -0.079 0.000 1.181 317 A CA 2.337 54.360 52.037 -0.024 0.000 0.623 317 A CB -0.743 18.195 19.000 -0.104 0.000 0.818 317 A HN 0.556 nan 8.150 nan 0.000 0.443 318 D N -0.356 119.972 120.400 -0.121 0.000 2.144 318 D HA -0.075 4.562 4.640 -0.006 0.000 0.199 318 D C 1.070 177.414 176.300 0.072 0.000 0.984 318 D CA 0.929 54.917 54.000 -0.021 0.000 0.834 318 D CB -0.120 40.691 40.800 0.018 0.000 0.955 318 D HN 0.388 nan 8.370 nan 0.000 0.465 319 L N 0.334 121.559 121.223 0.003 0.000 2.978 319 L HA 0.201 4.538 4.340 -0.006 0.000 0.239 319 L C 1.238 178.238 176.870 0.217 0.000 1.293 319 L CA -0.088 54.790 54.840 0.064 0.000 1.085 319 L CB 0.261 42.247 42.059 -0.123 0.000 1.432 319 L HN 0.006 nan 8.230 nan 0.000 0.512 320 S N -3.355 112.441 115.700 0.161 0.000 2.535 320 S HA 0.010 4.477 4.470 -0.006 0.000 0.214 320 S C 1.215 175.761 174.600 -0.090 0.000 0.980 320 S CA -0.177 58.123 58.200 0.166 0.000 0.907 320 S CB -0.206 63.110 63.200 0.194 0.000 0.790 320 S HN 0.508 nan 8.310 nan 0.000 0.510 321 N N 3.106 121.731 118.700 -0.124 0.000 2.061 321 N HA -0.068 4.669 4.740 -0.006 0.000 0.193 321 N C -1.328 173.996 175.510 -0.310 0.000 1.030 321 N CA 1.551 54.525 53.050 -0.127 0.000 0.856 321 N CB -0.977 37.529 38.487 0.032 0.000 1.023 321 N HN 0.422 nan 8.380 nan 0.000 0.424 322 P HA -0.064 nan 4.420 nan 0.000 0.230 322 P C 0.905 177.864 177.300 -0.569 0.000 1.158 322 P CA 1.164 63.529 63.100 -1.225 0.000 0.769 322 P CB -0.038 31.222 31.700 -0.733 0.000 0.807 323 T N -5.207 109.137 114.554 -0.351 0.000 3.086 323 T HA 0.160 4.506 4.350 -0.006 0.000 0.250 323 T C 0.813 175.539 174.700 0.043 0.000 1.074 323 T CA -0.123 61.845 62.100 -0.221 0.000 0.988 323 T CB -0.230 68.358 68.868 -0.466 0.000 0.988 323 T HN -0.164 nan 8.240 nan 0.000 0.530 324 K N 2.126 122.517 120.400 -0.014 0.000 2.090 324 K HA 0.461 4.778 4.320 -0.006 0.000 0.249 324 K C -2.799 173.861 176.600 0.100 0.000 0.995 324 K CA -2.779 53.519 56.287 0.019 0.000 0.914 324 K CB 0.366 32.851 32.500 -0.025 0.000 1.057 324 K HN 0.028 nan 8.250 nan 0.000 0.462 325 P HA -0.106 nan 4.420 nan 0.000 0.264 325 P C 0.946 178.306 177.300 0.099 0.000 1.179 325 P CA 0.026 63.178 63.100 0.086 0.000 0.763 325 P CB 0.361 32.107 31.700 0.076 0.000 0.806 326 L N 3.965 125.210 121.223 0.038 0.000 2.051 326 L HA -0.260 4.077 4.340 -0.006 0.000 0.214 326 L C 2.347 179.174 176.870 -0.071 0.000 1.076 326 L CA 2.000 56.826 54.840 -0.023 0.000 0.758 326 L CB -1.101 40.783 42.059 -0.293 0.000 0.890 326 L HN 0.450 nan 8.230 nan 0.000 0.433 327 Q N -1.046 118.695 119.800 -0.097 0.000 2.135 327 Q HA -0.228 4.109 4.340 -0.006 0.000 0.204 327 Q C 2.232 178.200 176.000 -0.053 0.000 0.981 327 Q CA 2.095 57.828 55.803 -0.116 0.000 0.856 327 Q CB -0.158 28.511 28.738 -0.115 0.000 0.902 327 Q HN 0.625 nan 8.270 nan 0.000 0.425 328 L N -0.721 120.542 121.223 0.067 0.000 2.044 328 L HA -0.165 4.172 4.340 -0.006 0.000 0.205 328 L C 2.433 179.487 176.870 0.308 0.000 1.075 328 L CA 1.032 55.977 54.840 0.175 0.000 0.747 328 L CB -0.687 41.530 42.059 0.264 0.000 0.903 328 L HN 0.346 nan 8.230 nan 0.000 0.435 329 Y N 1.531 121.971 120.300 0.232 0.000 2.114 329 Y HA -0.274 4.273 4.550 -0.005 0.000 0.282 329 Y C 2.686 178.750 175.900 0.274 0.000 1.165 329 Y CA 1.506 59.807 58.100 0.334 0.000 1.148 329 Y CB -0.501 38.116 38.460 0.263 0.000 0.972 329 Y HN 0.034 nan 8.280 nan 0.000 0.504 330 R N -0.171 120.365 120.500 0.061 0.000 2.096 330 R HA -0.197 4.140 4.340 -0.006 0.000 0.235 330 R C 2.354 178.614 176.300 -0.067 0.000 1.127 330 R CA 1.793 57.852 56.100 -0.068 0.000 0.968 330 R CB -0.318 29.881 30.300 -0.168 0.000 0.861 330 R HN 0.531 nan 8.270 nan 0.000 0.440 331 Q N -0.787 118.916 119.800 -0.162 0.000 2.079 331 Q HA -0.179 4.157 4.340 -0.006 0.000 0.200 331 Q C 1.815 177.679 176.000 -0.227 0.000 0.974 331 Q CA 1.514 57.081 55.803 -0.394 0.000 0.840 331 Q CB -0.106 28.089 28.738 -0.905 0.000 0.898 331 Q HN 0.473 nan 8.270 nan 0.000 0.430 332 W N 0.350 121.737 121.300 0.145 0.000 2.363 332 W HA -0.155 4.502 4.660 -0.006 0.000 0.296 332 W C 2.396 178.995 176.519 0.132 0.000 1.212 332 W CA 1.057 58.556 57.345 0.258 0.000 1.260 332 W CB -0.211 29.480 29.460 0.385 0.000 1.131 332 W HN 0.089 nan 8.180 nan 0.000 0.530 333 T N -0.091 114.622 114.554 0.264 0.000 2.777 333 T HA -0.194 4.152 4.350 -0.006 0.000 0.266 333 T C 1.071 175.735 174.700 -0.060 0.000 1.040 333 T CA 1.714 63.840 62.100 0.045 0.000 1.141 333 T CB -0.504 68.358 68.868 -0.011 0.000 0.868 333 T HN 0.009 nan 8.240 nan 0.000 0.444 334 D N 0.903 121.274 120.400 -0.048 0.000 2.123 334 D HA -0.052 4.585 4.640 -0.006 0.000 0.196 334 D C 2.402 178.632 176.300 -0.117 0.000 0.992 334 D CA 1.023 54.966 54.000 -0.094 0.000 0.833 334 D CB -0.183 40.550 40.800 -0.113 0.000 0.954 334 D HN 0.320 nan 8.370 nan 0.000 0.455 335 R N -0.242 120.226 120.500 -0.053 0.000 2.066 335 R HA -0.043 4.293 4.340 -0.006 0.000 0.232 335 R C 2.327 178.571 176.300 -0.093 0.000 1.131 335 R CA 0.536 56.633 56.100 -0.005 0.000 0.955 335 R CB -0.325 30.063 30.300 0.146 0.000 0.851 335 R HN 0.136 nan 8.270 nan 0.000 0.432 336 I N 0.562 121.004 120.570 -0.213 0.000 2.315 336 I HA -0.229 3.937 4.170 -0.006 0.000 0.248 336 I C 1.839 177.440 176.117 -0.860 0.000 1.117 336 I CA 1.424 62.274 61.300 -0.751 0.000 1.404 336 I CB 0.029 37.309 38.000 -1.200 0.000 1.071 336 I HN 0.115 nan 8.210 nan 0.000 0.419 337 M N -0.278 118.944 119.600 -0.630 0.000 2.117 337 M HA -0.205 4.272 4.480 -0.006 0.000 0.262 337 M C 2.229 178.064 176.300 -0.774 0.000 1.065 337 M CA 1.541 56.373 55.300 -0.780 0.000 1.114 337 M CB -1.517 30.667 32.600 -0.692 0.000 1.361 337 M HN 0.382 nan 8.290 nan 0.000 0.408 338 E N 0.353 120.322 120.200 -0.385 0.000 2.077 338 E HA -0.245 4.102 4.350 -0.006 0.000 0.193 338 E C 1.980 178.536 176.600 -0.074 0.000 0.989 338 E CA 1.551 57.866 56.400 -0.142 0.000 0.800 338 E CB 0.013 29.676 29.700 -0.063 0.000 0.746 338 E HN 0.589 nan 8.360 nan 0.000 0.452 339 E N -0.714 119.412 120.200 -0.124 0.000 2.051 339 E HA -0.182 4.165 4.350 -0.006 0.000 0.192 339 E C 1.884 178.543 176.600 0.098 0.000 0.991 339 E CA 1.075 57.461 56.400 -0.023 0.000 0.799 339 E CB -0.111 29.554 29.700 -0.057 0.000 0.748 339 E HN 0.249 nan 8.360 nan 0.000 0.449 340 F N 0.213 120.067 119.950 -0.160 0.000 2.095 340 F HA -0.178 4.346 4.527 -0.006 0.000 0.298 340 F C 2.169 177.984 175.800 0.024 0.000 1.104 340 F CA 0.861 58.785 58.000 -0.126 0.000 1.232 340 F CB -1.025 37.836 39.000 -0.232 0.000 0.987 340 F HN 0.123 nan 8.300 nan 0.000 0.475 341 F N 0.401 120.431 119.950 0.134 0.000 2.171 341 F HA -0.145 4.379 4.527 -0.005 0.000 0.300 341 F C 2.446 178.251 175.800 0.009 0.000 1.090 341 F CA 0.863 58.884 58.000 0.035 0.000 1.293 341 F CB -1.323 37.673 39.000 -0.006 0.000 1.013 341 F HN -0.033 nan 8.300 nan 0.000 0.486 342 R N -0.123 120.497 120.500 0.200 0.000 2.092 342 R HA -0.186 4.151 4.340 -0.006 0.000 0.231 342 R C 2.191 178.512 176.300 0.035 0.000 1.119 342 R CA 1.321 57.479 56.100 0.097 0.000 0.970 342 R CB -0.514 29.828 30.300 0.070 0.000 0.864 342 R HN 0.386 nan 8.270 nan 0.000 0.440 343 Q N 0.039 119.845 119.800 0.010 0.000 2.084 343 Q HA -0.118 4.219 4.340 -0.006 0.000 0.202 343 Q C 1.986 177.970 176.000 -0.027 0.000 0.978 343 Q CA 1.766 57.490 55.803 -0.133 0.000 0.844 343 Q CB -0.197 28.442 28.738 -0.166 0.000 0.898 343 Q HN 0.401 nan 8.270 nan 0.000 0.426 344 G N 0.370 109.207 108.800 0.062 0.000 2.432 344 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.219 344 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.219 344 G C 0.891 175.836 174.900 0.075 0.000 1.135 344 G CA 0.964 46.113 45.100 0.082 0.000 0.767 344 G HN 0.372 nan 8.290 nan 0.000 0.550 345 D N 0.442 120.880 120.400 0.064 0.000 2.144 345 D HA -0.030 4.607 4.640 -0.006 0.000 0.200 345 D C 2.697 179.044 176.300 0.079 0.000 0.978 345 D CA 0.562 54.597 54.000 0.058 0.000 0.833 345 D CB -0.162 40.666 40.800 0.048 0.000 0.961 345 D HN 0.261 nan 8.370 nan 0.000 0.470 346 R N 0.535 121.087 120.500 0.087 0.000 2.075 346 R HA -0.041 4.296 4.340 -0.006 0.000 0.232 346 R C 2.209 178.637 176.300 0.213 0.000 1.126 346 R CA 0.914 57.102 56.100 0.147 0.000 0.963 346 R CB -0.066 30.320 30.300 0.144 0.000 0.858 346 R HN 0.288 nan 8.270 nan 0.000 0.435 347 E N 0.224 120.563 120.200 0.232 0.000 2.047 347 E HA -0.190 4.156 4.350 -0.006 0.000 0.191 347 E C 2.089 178.759 176.600 0.117 0.000 0.987 347 E CA 0.858 57.383 56.400 0.210 0.000 0.799 347 E CB -0.059 29.760 29.700 0.197 0.000 0.752 347 E HN 0.197 nan 8.360 nan 0.000 0.449 348 R N 1.294 121.852 120.500 0.096 0.000 2.091 348 R HA -0.204 4.133 4.340 -0.006 0.000 0.238 348 R C 2.299 178.637 176.300 0.063 0.000 1.136 348 R CA 1.962 58.105 56.100 0.072 0.000 0.959 348 R CB -0.135 30.210 30.300 0.074 0.000 0.856 348 R HN 0.297 nan 8.270 nan 0.000 0.437 349 E N -0.185 120.057 120.200 0.070 0.000 2.150 349 E HA -0.194 4.153 4.350 -0.006 0.000 0.193 349 E C 1.735 178.365 176.600 0.050 0.000 0.985 349 E CA 0.821 57.255 56.400 0.057 0.000 0.814 349 E CB -0.153 29.583 29.700 0.060 0.000 0.752 349 E HN 0.306 nan 8.360 nan 0.000 0.466 350 R N 0.063 120.600 120.500 0.061 0.000 2.307 350 R HA 0.076 4.413 4.340 -0.006 0.000 0.199 350 R C 1.046 177.360 176.300 0.024 0.000 1.000 350 R CA 0.563 56.687 56.100 0.041 0.000 1.023 350 R CB 0.182 30.507 30.300 0.042 0.000 0.908 350 R HN 0.433 nan 8.270 nan 0.000 0.473 351 G N 0.904 109.722 108.800 0.030 0.000 2.136 351 G HA2 -0.299 3.658 3.960 -0.006 0.000 0.242 351 G HA3 -0.299 3.658 3.960 -0.006 0.000 0.242 351 G C 0.100 175.009 174.900 0.015 0.000 0.989 351 G CA 0.081 45.192 45.100 0.019 0.000 0.682 351 G HN 0.160 nan 8.290 nan 0.000 0.522 352 M N 0.124 119.739 119.600 0.024 0.000 2.291 352 M HA 0.429 4.906 4.480 -0.006 0.000 0.324 352 M C 0.647 176.965 176.300 0.030 0.000 1.148 352 M CA -0.495 54.816 55.300 0.018 0.000 1.104 352 M CB 0.890 33.502 32.600 0.020 0.000 1.483 352 M HN 0.290 nan 8.290 nan 0.000 0.467 353 E N 1.667 121.879 120.200 0.021 0.000 2.376 353 E HA 0.174 4.520 4.350 -0.006 0.000 0.266 353 E C -1.181 175.441 176.600 0.037 0.000 1.009 353 E CA -0.229 56.185 56.400 0.023 0.000 0.902 353 E CB 0.551 30.259 29.700 0.012 0.000 0.972 353 E HN 0.450 nan 8.360 nan 0.000 0.439 354 I N 3.896 124.488 120.570 0.037 0.000 2.471 354 I HA 0.010 4.177 4.170 -0.006 0.000 0.286 354 I C 0.511 176.641 176.117 0.020 0.000 1.079 354 I CA -0.163 61.163 61.300 0.043 0.000 1.398 354 I CB 1.172 39.200 38.000 0.045 0.000 1.403 354 I HN 0.487 nan 8.210 nan 0.000 0.530 355 S N 7.311 123.017 115.700 0.009 0.000 2.584 355 S HA 0.140 4.606 4.470 -0.006 0.000 0.270 355 S C -2.145 172.410 174.600 -0.074 0.000 1.346 355 S CA -0.812 57.363 58.200 -0.042 0.000 1.018 355 S CB 0.123 63.275 63.200 -0.080 0.000 0.899 355 S HN 0.407 nan 8.310 nan 0.000 0.542 356 P HA 0.065 nan 4.420 nan 0.000 0.262 356 P C 0.296 177.509 177.300 -0.144 0.000 1.182 356 P CA 0.599 63.645 63.100 -0.090 0.000 0.761 356 P CB 0.013 31.658 31.700 -0.092 0.000 0.795 357 M N -0.339 119.243 119.600 -0.031 0.000 2.908 357 M HA -0.254 4.223 4.480 -0.006 0.000 0.191 357 M C 0.115 176.507 176.300 0.153 0.000 0.619 357 M CA 0.656 55.991 55.300 0.058 0.000 0.709 357 M CB -2.627 30.002 32.600 0.048 0.000 2.554 357 M HN 0.350 nan 8.290 nan 0.000 0.356 358 C N -0.208 119.154 119.300 0.103 0.000 3.038 358 C HA 0.199 4.656 4.460 -0.006 0.000 0.279 358 C C 0.907 176.058 174.990 0.267 0.000 1.276 358 C CA -0.189 58.959 59.018 0.216 0.000 1.697 358 C CB -0.276 27.480 27.740 0.027 0.000 2.032 358 C HN 0.440 nan 8.230 nan 0.000 0.636 359 D N 1.724 122.218 120.400 0.157 0.000 2.428 359 D HA 0.094 4.731 4.640 -0.006 0.000 0.221 359 D C 1.334 177.466 176.300 -0.280 0.000 1.123 359 D CA -0.019 53.969 54.000 -0.020 0.000 0.869 359 D CB 0.690 41.499 40.800 0.015 0.000 1.032 359 D HN 0.479 nan 8.370 nan 0.000 0.506 360 K N 3.182 123.115 120.400 -0.779 0.000 2.280 360 K HA -0.158 4.159 4.320 -0.006 0.000 0.202 360 K C 0.605 176.761 176.600 -0.740 0.000 1.047 360 K CA 1.002 56.447 56.287 -1.403 0.000 0.942 360 K CB -0.045 31.570 32.500 -1.475 0.000 0.739 360 K HN 0.431 nan 8.250 nan 0.000 0.457 361 H N 0.535 119.444 119.070 -0.268 0.000 2.551 361 H HA 0.173 4.725 4.556 -0.005 0.000 0.266 361 H C 0.218 175.492 175.328 -0.090 0.000 0.964 361 H CA 0.355 56.315 56.048 -0.147 0.000 1.180 361 H CB 0.373 30.075 29.762 -0.101 0.000 1.408 361 H HN 0.289 nan 8.280 nan 0.000 0.563 362 N N 0.628 119.333 118.700 0.008 0.000 2.622 362 N HA 0.288 5.025 4.740 -0.006 0.000 0.304 362 N C -0.639 174.893 175.510 0.036 0.000 1.844 362 N CA 0.013 53.080 53.050 0.028 0.000 0.886 362 N CB 1.515 40.025 38.487 0.037 0.000 1.366 362 N HN 0.082 nan 8.380 nan 0.000 0.491 363 A N 0.116 122.958 122.820 0.038 0.000 2.295 363 A HA 0.737 5.054 4.320 -0.006 0.000 0.318 363 A C 0.153 177.800 177.584 0.105 0.000 1.134 363 A CA -0.334 51.775 52.037 0.120 0.000 0.827 363 A CB 0.825 19.974 19.000 0.249 0.000 1.136 363 A HN 0.084 nan 8.150 nan 0.000 0.493 364 S N 1.287 117.055 115.700 0.113 0.000 2.204 364 S HA 0.207 4.674 4.470 -0.006 0.000 0.147 364 S C 0.844 175.501 174.600 0.095 0.000 1.711 364 S CA -0.487 57.767 58.200 0.090 0.000 1.274 364 S CB 0.793 64.034 63.200 0.068 0.000 1.257 364 S HN 0.508 nan 8.310 nan 0.000 0.404 365 V N 1.821 121.803 119.914 0.113 0.000 2.324 365 V HA -0.225 3.892 4.120 -0.006 0.000 0.250 365 V C 2.167 178.302 176.094 0.068 0.000 1.060 365 V CA 2.052 64.407 62.300 0.091 0.000 1.042 365 V CB -0.395 31.494 31.823 0.110 0.000 0.650 365 V HN 0.542 nan 8.190 nan 0.000 0.450 366 E N -0.067 120.202 120.200 0.116 0.000 2.072 366 E HA -0.128 4.218 4.350 -0.006 0.000 0.190 366 E C 2.232 178.888 176.600 0.094 0.000 0.982 366 E CA 0.885 57.385 56.400 0.167 0.000 0.803 366 E CB -0.269 29.548 29.700 0.195 0.000 0.755 366 E HN 0.521 nan 8.360 nan 0.000 0.453 367 K N 0.277 120.726 120.400 0.082 0.000 2.097 367 K HA -0.037 4.280 4.320 -0.006 0.000 0.206 367 K C 2.241 178.891 176.600 0.084 0.000 1.049 367 K CA 1.296 57.631 56.287 0.080 0.000 0.933 367 K CB -0.089 32.454 32.500 0.071 0.000 0.717 367 K HN -0.033 nan 8.250 nan 0.000 0.442 368 S N 0.859 116.600 115.700 0.067 0.000 2.383 368 S HA -0.105 4.362 4.470 -0.006 0.000 0.227 368 S C 1.847 176.501 174.600 0.090 0.000 1.026 368 S CA 0.937 59.180 58.200 0.072 0.000 0.981 368 S CB -0.045 63.184 63.200 0.048 0.000 0.818 368 S HN 0.248 nan 8.310 nan 0.000 0.472 369 Q N 0.803 120.605 119.800 0.004 0.000 2.079 369 Q HA 0.024 4.360 4.340 -0.006 0.000 0.200 369 Q C 2.438 178.509 176.000 0.118 0.000 0.974 369 Q CA 0.939 56.734 55.803 -0.012 0.000 0.840 369 Q CB -0.859 27.548 28.738 -0.551 0.000 0.898 369 Q HN 0.416 nan 8.270 nan 0.000 0.430 370 V N 0.402 120.373 119.914 0.095 0.000 2.343 370 V HA -0.205 3.911 4.120 -0.006 0.000 0.247 370 V C 2.278 178.482 176.094 0.184 0.000 1.051 370 V CA 1.968 64.354 62.300 0.144 0.000 1.036 370 V CB -1.177 30.725 31.823 0.131 0.000 0.654 370 V HN 0.440 nan 8.190 nan 0.000 0.451 371 G N -0.955 107.980 108.800 0.226 0.000 2.402 371 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.216 371 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.216 371 G C 1.527 176.671 174.900 0.407 0.000 1.162 371 G CA 0.866 46.172 45.100 0.342 0.000 0.777 371 G HN 0.455 nan 8.290 nan 0.000 0.539 372 F N 1.597 121.640 119.950 0.154 0.000 2.095 372 F HA -0.006 4.519 4.527 -0.005 0.000 0.298 372 F C 2.433 178.318 175.800 0.142 0.000 1.104 372 F CA 0.915 58.992 58.000 0.130 0.000 1.232 372 F CB -0.359 38.691 39.000 0.083 0.000 0.987 372 F HN 0.115 nan 8.300 nan 0.000 0.475 373 I N 0.022 120.636 120.570 0.072 0.000 2.202 373 I HA -0.288 3.878 4.170 -0.006 0.000 0.242 373 I C 2.084 178.217 176.117 0.026 0.000 1.091 373 I CA 1.582 62.866 61.300 -0.027 0.000 1.368 373 I CB -0.597 37.446 38.000 0.071 0.000 1.058 373 I HN 0.031 nan 8.210 nan 0.000 0.410 374 D N 0.064 120.484 120.400 0.033 0.000 2.117 374 D HA -0.186 4.451 4.640 -0.006 0.000 0.197 374 D C 1.961 178.148 176.300 -0.188 0.000 0.987 374 D CA 1.753 55.680 54.000 -0.121 0.000 0.829 374 D CB -0.192 40.468 40.800 -0.234 0.000 0.961 374 D HN 0.404 nan 8.370 nan 0.000 0.460 375 Y N -0.732 119.612 120.300 0.073 0.000 2.509 375 Y HA 0.130 4.677 4.550 -0.005 0.000 0.270 375 Y C 1.959 177.919 175.900 0.100 0.000 1.103 375 Y CA 0.106 58.262 58.100 0.093 0.000 1.278 375 Y CB 0.691 39.213 38.460 0.103 0.000 1.087 375 Y HN -0.075 nan 8.280 nan 0.000 0.542 376 I N -2.433 118.223 120.570 0.142 0.000 3.623 376 I HA -0.018 4.148 4.170 -0.006 0.000 0.253 376 I C 1.881 177.950 176.117 -0.079 0.000 1.144 376 I CA 0.534 61.836 61.300 0.002 0.000 1.461 376 I CB -0.820 37.096 38.000 -0.140 0.000 1.575 376 I HN -0.142 nan 8.210 nan 0.000 0.445 377 V N 1.406 121.161 119.914 -0.265 0.000 2.307 377 V HA -0.231 3.886 4.120 -0.006 0.000 0.245 377 V C 2.551 178.713 176.094 0.113 0.000 1.045 377 V CA 1.933 64.135 62.300 -0.164 0.000 1.024 377 V CB -0.950 30.629 31.823 -0.407 0.000 0.651 377 V HN 0.455 nan 8.190 nan 0.000 0.449 378 H N 0.850 119.930 119.070 0.017 0.000 2.326 378 H HA -0.077 4.476 4.556 -0.006 0.000 0.301 378 H C 0.004 175.396 175.328 0.106 0.000 1.081 378 H CA 2.114 58.209 56.048 0.078 0.000 1.334 378 H CB -0.966 28.810 29.762 0.023 0.000 1.385 378 H HN 0.313 nan 8.280 nan 0.000 0.504 379 P HA -0.163 nan 4.420 nan 0.000 0.216 379 P C 1.924 179.289 177.300 0.109 0.000 1.153 379 P CA 0.969 64.166 63.100 0.163 0.000 0.858 379 P CB -0.166 31.634 31.700 0.166 0.000 0.789 380 L N -1.751 119.539 121.223 0.111 0.000 2.005 380 L HA -0.048 4.289 4.340 -0.006 0.000 0.207 380 L C 2.111 178.948 176.870 -0.054 0.000 1.072 380 L CA 1.773 56.628 54.840 0.025 0.000 0.744 380 L CB -1.489 40.557 42.059 -0.021 0.000 0.895 380 L HN -0.057 nan 8.230 nan 0.000 0.433 381 W N 0.338 121.611 121.300 -0.044 0.000 2.402 381 W HA -0.125 4.530 4.660 -0.007 0.000 0.286 381 W C 2.654 179.139 176.519 -0.057 0.000 1.221 381 W CA 1.415 58.729 57.345 -0.053 0.000 1.257 381 W CB -0.069 29.306 29.460 -0.143 0.000 1.120 381 W HN 0.324 nan 8.180 nan 0.000 0.551 382 E N -0.439 119.782 120.200 0.035 0.000 2.106 382 E HA -0.174 4.173 4.350 -0.006 0.000 0.192 382 E C 1.772 178.408 176.600 0.060 0.000 0.984 382 E CA 1.757 58.149 56.400 -0.013 0.000 0.806 382 E CB -0.057 29.607 29.700 -0.060 0.000 0.750 382 E HN 0.106 nan 8.360 nan 0.000 0.458 383 T N 0.704 115.298 114.554 0.067 0.000 2.812 383 T HA -0.151 4.196 4.350 -0.006 0.000 0.264 383 T C 1.242 175.979 174.700 0.062 0.000 1.042 383 T CA 0.947 63.078 62.100 0.053 0.000 1.140 383 T CB -0.434 68.461 68.868 0.045 0.000 0.870 383 T HN 0.427 nan 8.240 nan 0.000 0.445 384 W N 2.208 123.452 121.300 -0.094 0.000 2.358 384 W HA -0.138 4.520 4.660 -0.003 0.000 0.303 384 W C 2.450 178.952 176.519 -0.028 0.000 1.208 384 W CA 1.290 58.566 57.345 -0.114 0.000 1.274 384 W CB -0.460 28.827 29.460 -0.289 0.000 1.138 384 W HN 0.297 nan 8.180 nan 0.000 0.515 385 A N 0.324 123.227 122.820 0.139 0.000 1.933 385 A HA -0.270 4.047 4.320 -0.006 0.000 0.218 385 A C 1.642 179.215 177.584 -0.019 0.000 1.175 385 A CA 2.285 54.354 52.037 0.053 0.000 0.628 385 A CB -1.154 17.902 19.000 0.093 0.000 0.814 385 A HN 0.315 nan 8.150 nan 0.000 0.444 386 D N -0.875 119.526 120.400 0.002 0.000 2.117 386 D HA -0.105 4.532 4.640 -0.006 0.000 0.198 386 D C 1.781 178.037 176.300 -0.074 0.000 0.982 386 D CA 0.996 55.005 54.000 0.014 0.000 0.828 386 D CB -0.137 40.664 40.800 0.002 0.000 0.967 386 D HN 0.284 nan 8.370 nan 0.000 0.464 387 L N 0.125 121.231 121.223 -0.195 0.000 2.046 387 L HA -0.079 4.257 4.340 -0.006 0.000 0.208 387 L C 1.760 178.435 176.870 -0.324 0.000 1.077 387 L CA 1.357 56.019 54.840 -0.296 0.000 0.747 387 L CB -0.180 41.598 42.059 -0.468 0.000 0.896 387 L HN 0.145 nan 8.230 nan 0.000 0.432 388 V N -3.326 116.351 119.914 -0.395 0.000 3.271 388 V HA 0.197 4.313 4.120 -0.006 0.000 0.327 388 V C 0.927 176.945 176.094 -0.126 0.000 1.389 388 V CA -0.717 61.405 62.300 -0.297 0.000 1.156 388 V CB -1.394 30.188 31.823 -0.402 0.000 1.103 388 V HN 0.350 nan 8.190 nan 0.000 0.453 389 H N 4.244 123.221 119.070 -0.155 0.000 3.173 389 H HA 0.093 4.645 4.556 -0.007 0.000 0.311 389 H C -1.852 173.430 175.328 -0.077 0.000 0.972 389 H CA 0.222 56.213 56.048 -0.095 0.000 1.384 389 H CB 1.756 31.471 29.762 -0.078 0.000 1.349 389 H HN 0.387 nan 8.280 nan 0.000 0.582 390 P HA 0.122 nan 4.420 nan 0.000 0.274 390 P C 0.177 177.317 177.300 -0.267 0.000 1.673 390 P CA -0.252 62.508 63.100 -0.568 0.000 1.193 390 P CB 0.427 31.820 31.700 -0.513 0.000 1.571 391 D N 1.268 121.575 120.400 -0.155 0.000 2.221 391 D HA -0.107 4.530 4.640 -0.006 0.000 0.204 391 D C 1.533 177.778 176.300 -0.092 0.000 0.982 391 D CA 1.221 55.161 54.000 -0.099 0.000 0.857 391 D CB -0.194 40.569 40.800 -0.060 0.000 0.934 391 D HN 0.249 nan 8.370 nan 0.000 0.475 392 A N 0.364 123.140 122.820 -0.074 0.000 2.379 392 A HA 0.039 4.355 4.320 -0.006 0.000 0.236 392 A C 1.847 179.370 177.584 -0.102 0.000 1.272 392 A CA -0.012 52.004 52.037 -0.035 0.000 0.886 392 A CB 0.100 19.216 19.000 0.193 0.000 0.962 392 A HN -0.052 nan 8.150 nan 0.000 0.504 393 Q N 1.026 120.745 119.800 -0.136 0.000 2.084 393 Q HA -0.182 4.155 4.340 -0.006 0.000 0.202 393 Q C 1.089 177.018 176.000 -0.119 0.000 0.978 393 Q CA 2.285 58.012 55.803 -0.128 0.000 0.844 393 Q CB -0.179 28.474 28.738 -0.142 0.000 0.898 393 Q HN 0.624 nan 8.270 nan 0.000 0.426 394 D N -0.455 119.863 120.400 -0.136 0.000 2.178 394 D HA -0.117 4.520 4.640 -0.006 0.000 0.202 394 D C 1.855 178.046 176.300 -0.183 0.000 0.974 394 D CA 1.059 54.982 54.000 -0.129 0.000 0.841 394 D CB -0.035 40.697 40.800 -0.114 0.000 0.953 394 D HN 0.380 nan 8.370 nan 0.000 0.478 395 I N 0.354 120.736 120.570 -0.313 0.000 2.252 395 I HA -0.225 3.942 4.170 -0.006 0.000 0.245 395 I C 2.331 178.243 176.117 -0.341 0.000 1.102 395 I CA 0.414 61.431 61.300 -0.472 0.000 1.385 395 I CB -0.040 37.456 38.000 -0.839 0.000 1.064 395 I HN -0.029 nan 8.210 nan 0.000 0.414 396 L N 0.750 121.834 121.223 -0.232 0.000 2.083 396 L HA -0.228 4.109 4.340 -0.006 0.000 0.209 396 L C 1.927 178.758 176.870 -0.066 0.000 1.083 396 L CA 1.927 56.682 54.840 -0.141 0.000 0.752 396 L CB -0.742 41.273 42.059 -0.073 0.000 0.899 396 L HN 0.185 nan 8.230 nan 0.000 0.433 397 D N -1.378 118.987 120.400 -0.059 0.000 2.117 397 D HA -0.156 4.481 4.640 -0.006 0.000 0.197 397 D C 2.057 178.358 176.300 0.000 0.000 0.987 397 D CA 1.799 55.791 54.000 -0.014 0.000 0.829 397 D CB -0.215 40.573 40.800 -0.020 0.000 0.961 397 D HN 0.316 nan 8.370 nan 0.000 0.460 398 T N 1.272 115.810 114.554 -0.028 0.000 2.777 398 T HA -0.126 4.220 4.350 -0.006 0.000 0.266 398 T C 1.911 176.619 174.700 0.014 0.000 1.040 398 T CA 0.470 62.572 62.100 0.004 0.000 1.141 398 T CB -0.313 68.562 68.868 0.012 0.000 0.868 398 T HN 0.029 nan 8.240 nan 0.000 0.444 399 L N 1.565 122.759 121.223 -0.048 0.000 2.012 399 L HA -0.083 4.254 4.340 -0.006 0.000 0.210 399 L C 2.217 179.141 176.870 0.089 0.000 1.073 399 L CA 1.847 56.667 54.840 -0.033 0.000 0.748 399 L CB -0.648 41.343 42.059 -0.113 0.000 0.891 399 L HN 0.267 nan 8.230 nan 0.000 0.431 400 E N -0.787 119.476 120.200 0.105 0.000 2.106 400 E HA -0.192 4.154 4.350 -0.006 0.000 0.192 400 E C 1.757 178.436 176.600 0.132 0.000 0.984 400 E CA 1.090 57.568 56.400 0.130 0.000 0.806 400 E CB -0.132 29.643 29.700 0.124 0.000 0.750 400 E HN 0.545 nan 8.360 nan 0.000 0.458 401 D N 0.667 121.139 120.400 0.120 0.000 2.117 401 D HA -0.122 4.515 4.640 -0.006 0.000 0.197 401 D C 1.608 178.041 176.300 0.222 0.000 0.987 401 D CA 0.837 54.921 54.000 0.141 0.000 0.829 401 D CB -0.272 40.589 40.800 0.101 0.000 0.961 401 D HN 0.079 nan 8.370 nan 0.000 0.460 402 N N 0.479 119.330 118.700 0.252 0.000 2.188 402 N HA -0.104 4.632 4.740 -0.006 0.000 0.184 402 N C 1.750 177.584 175.510 0.541 0.000 1.018 402 N CA 0.361 53.666 53.050 0.424 0.000 0.858 402 N CB -0.167 38.610 38.487 0.483 0.000 0.989 402 N HN 0.133 nan 8.380 nan 0.000 0.426 403 R N 1.609 122.334 120.500 0.375 0.000 2.081 403 R HA -0.095 4.241 4.340 -0.006 0.000 0.235 403 R C 1.809 178.278 176.300 0.281 0.000 1.131 403 R CA 1.234 57.526 56.100 0.321 0.000 0.960 403 R CB -0.242 30.169 30.300 0.186 0.000 0.856 403 R HN 0.393 nan 8.270 nan 0.000 0.436 404 E N -0.919 119.419 120.200 0.230 0.000 2.077 404 E HA -0.226 4.120 4.350 -0.006 0.000 0.193 404 E C 1.797 178.514 176.600 0.194 0.000 0.989 404 E CA 1.468 57.972 56.400 0.174 0.000 0.800 404 E CB -0.371 29.417 29.700 0.147 0.000 0.746 404 E HN 0.448 nan 8.360 nan 0.000 0.452 405 W N 0.044 121.401 121.300 0.094 0.000 2.379 405 W HA -0.210 4.446 4.660 -0.006 0.000 0.307 405 W C 1.770 178.298 176.519 0.015 0.000 1.200 405 W CA 1.643 59.004 57.345 0.027 0.000 1.297 405 W CB -0.551 28.899 29.460 -0.017 0.000 1.140 405 W HN 0.120 nan 8.180 nan 0.000 0.507 406 Y N 0.762 121.195 120.300 0.222 0.000 2.165 406 Y HA -0.318 4.228 4.550 -0.006 0.000 0.286 406 Y C 2.709 178.529 175.900 -0.133 0.000 1.155 406 Y CA 2.440 60.535 58.100 -0.009 0.000 1.164 406 Y CB -1.111 37.472 38.460 0.205 0.000 0.978 406 Y HN 0.067 nan 8.280 nan 0.000 0.513 407 Q N 0.315 120.185 119.800 0.116 0.000 2.124 407 Q HA -0.164 4.172 4.340 -0.006 0.000 0.202 407 Q C 2.313 178.273 176.000 -0.066 0.000 0.977 407 Q CA 2.029 57.856 55.803 0.040 0.000 0.850 407 Q CB -0.515 28.259 28.738 0.061 0.000 0.901 407 Q HN 0.430 nan 8.270 nan 0.000 0.429 408 S N -1.312 114.296 115.700 -0.154 0.000 2.447 408 S HA -0.125 4.342 4.470 -0.006 0.000 0.233 408 S C 1.809 176.235 174.600 -0.291 0.000 1.006 408 S CA 1.295 59.370 58.200 -0.208 0.000 0.957 408 S CB -0.886 62.182 63.200 -0.221 0.000 0.773 408 S HN 0.581 nan 8.310 nan 0.000 0.507 409 T N -0.478 113.826 114.554 -0.417 0.000 3.113 409 T HA 0.328 4.675 4.350 -0.006 0.000 0.256 409 T C 0.549 175.144 174.700 -0.174 0.000 1.131 409 T CA -0.172 61.702 62.100 -0.377 0.000 1.074 409 T CB -0.718 67.814 68.868 -0.560 0.000 0.944 409 T HN 0.458 nan 8.240 nan 0.000 0.516 410 I N 3.487 123.991 120.570 -0.111 0.000 2.312 410 I HA 0.344 4.510 4.170 -0.006 0.000 0.291 410 I C -1.811 174.280 176.117 -0.044 0.000 1.031 410 I CA -2.461 58.812 61.300 -0.046 0.000 1.293 410 I CB 0.938 38.933 38.000 -0.007 0.000 1.403 410 I HN 0.099 nan 8.210 nan 0.000 0.484 411 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 31.687 31.700 -0.022 0.000 0.726