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 2pw3_1_A DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHNVDHP 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 YQSTIPQ 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 0.000 174.698 174.700 -0.003 0.000 1.109 86 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 86 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 87 E N 1.847 122.045 120.200 -0.003 0.000 2.516 87 E HA -0.017 4.333 4.350 -0.000 0.000 0.199 87 E C 1.855 178.453 176.600 -0.003 0.000 1.069 87 E CA 0.233 56.631 56.400 -0.003 0.000 0.876 87 E CB 0.036 29.735 29.700 -0.003 0.000 0.843 87 E HN 0.500 nan 8.360 nan 0.000 0.530 88 Q N 1.502 121.300 119.800 -0.004 0.000 2.234 88 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 88 Q C 2.003 178.001 176.000 -0.004 0.000 0.980 88 Q CA 1.319 57.119 55.803 -0.005 0.000 0.869 88 Q CB 0.079 28.813 28.738 -0.007 0.000 0.912 88 Q HN 0.336 nan 8.270 nan 0.000 0.436 89 E N -0.049 120.149 120.200 -0.003 0.000 2.106 89 E HA -0.203 4.146 4.350 -0.000 0.000 0.192 89 E C 1.178 177.776 176.600 -0.003 0.000 0.984 89 E CA 1.319 57.718 56.400 -0.003 0.000 0.806 89 E CB 0.098 29.797 29.700 -0.001 0.000 0.750 89 E HN 0.456 nan 8.360 nan 0.000 0.458 90 D N 0.174 120.573 120.400 -0.002 0.000 2.117 90 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 90 D C 2.098 178.398 176.300 0.001 0.000 0.982 90 D CA 1.006 55.005 54.000 -0.001 0.000 0.828 90 D CB -0.005 40.795 40.800 -0.001 0.000 0.967 90 D HN 0.146 nan 8.370 nan 0.000 0.464 91 V N 1.447 121.362 119.914 0.001 0.000 2.358 91 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 91 V C 2.492 178.591 176.094 0.007 0.000 1.047 91 V CA 0.967 63.269 62.300 0.005 0.000 1.035 91 V CB -0.449 31.375 31.823 0.002 0.000 0.658 91 V HN 0.112 nan 8.190 nan 0.000 0.452 92 L N 1.156 122.380 121.223 0.002 0.000 2.017 92 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 92 L C 2.453 179.321 176.870 -0.003 0.000 1.073 92 L CA 2.412 57.252 54.840 -0.000 0.000 0.745 92 L CB -0.984 41.072 42.059 -0.005 0.000 0.894 92 L HN 0.206 nan 8.230 nan 0.000 0.432 93 A N -0.598 122.219 122.820 -0.006 0.000 1.933 93 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 93 A C 2.464 180.044 177.584 -0.006 0.000 1.175 93 A CA 1.993 54.023 52.037 -0.011 0.000 0.628 93 A CB -0.644 18.349 19.000 -0.011 0.000 0.814 93 A HN 0.545 nan 8.150 nan 0.000 0.444 94 K N -0.504 119.897 120.400 0.002 0.000 2.026 94 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 94 K C 1.818 178.426 176.600 0.012 0.000 1.048 94 K CA 1.477 57.769 56.287 0.008 0.000 0.929 94 K CB -0.135 32.373 32.500 0.014 0.000 0.713 94 K HN 0.363 nan 8.250 nan 0.000 0.439 95 E N 0.931 121.143 120.200 0.020 0.000 2.110 95 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 95 E C 2.008 178.606 176.600 -0.003 0.000 0.988 95 E CA 0.933 57.349 56.400 0.027 0.000 0.804 95 E CB -0.151 29.579 29.700 0.049 0.000 0.745 95 E HN 0.401 nan 8.360 nan 0.000 0.458 96 L N 0.832 122.050 121.223 -0.009 0.000 2.456 96 L HA -0.102 4.238 4.340 -0.000 0.000 0.224 96 L C 1.980 178.840 176.870 -0.016 0.000 1.148 96 L CA 0.572 55.400 54.840 -0.021 0.000 0.825 96 L CB -0.257 41.784 42.059 -0.030 0.000 0.937 96 L HN 0.065 nan 8.230 nan 0.000 0.450 97 E N -0.038 120.156 120.200 -0.010 0.000 2.338 97 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 97 E C 0.584 177.185 176.600 0.002 0.000 1.007 97 E CA 0.619 57.018 56.400 -0.002 0.000 0.849 97 E CB 0.092 29.792 29.700 0.001 0.000 0.774 97 E HN 0.481 nan 8.360 nan 0.000 0.506 98 D N 0.399 120.791 120.400 -0.013 0.000 2.336 98 D HA -0.031 4.609 4.640 -0.000 0.000 0.228 98 D C 1.484 177.787 176.300 0.005 0.000 1.120 98 D CA 0.059 54.047 54.000 -0.019 0.000 0.839 98 D CB 0.640 41.392 40.800 -0.081 0.000 0.932 98 D HN -0.006 nan 8.370 nan 0.000 0.509 99 V N 1.335 121.264 119.914 0.024 0.000 2.568 99 V HA -0.221 3.898 4.120 -0.000 0.000 0.253 99 V C 1.123 177.327 176.094 0.184 0.000 1.072 99 V CA 1.573 63.908 62.300 0.058 0.000 1.084 99 V CB -0.197 31.632 31.823 0.011 0.000 0.676 99 V HN 0.174 nan 8.190 nan 0.000 0.469 100 N N 0.181 118.983 118.700 0.171 0.000 2.322 100 N HA 0.107 4.847 4.740 -0.000 0.000 0.194 100 N C 0.101 175.684 175.510 0.122 0.000 1.126 100 N CA 0.251 53.408 53.050 0.178 0.000 0.845 100 N CB 0.207 38.773 38.487 0.133 0.000 0.976 100 N HN 0.582 nan 8.380 nan 0.000 0.475 101 K N -0.146 120.319 120.400 0.108 0.000 2.207 101 K HA 0.195 4.515 4.320 -0.000 0.000 0.255 101 K C -0.518 176.177 176.600 0.159 0.000 0.941 101 K CA -0.699 55.656 56.287 0.113 0.000 0.825 101 K CB 1.921 34.449 32.500 0.047 0.000 1.119 101 K HN 0.056 nan 8.250 nan 0.000 0.430 102 W N 1.962 123.247 121.300 -0.024 0.000 2.253 102 W HA 0.129 4.789 4.660 -0.000 0.000 0.322 102 W C 0.493 176.988 176.519 -0.040 0.000 1.342 102 W CA 1.299 58.625 57.345 -0.031 0.000 1.218 102 W CB 0.878 30.312 29.460 -0.042 0.000 1.205 102 W HN 0.979 nan 8.180 nan 0.000 0.551 103 G N 4.098 112.778 108.800 -0.200 0.000 2.148 103 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.203 103 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.203 103 G C -0.400 174.414 174.900 -0.144 0.000 0.993 103 G CA -0.204 44.824 45.100 -0.119 0.000 0.661 103 G HN 0.600 nan 8.290 nan 0.000 0.518 104 L N 1.305 122.425 121.223 -0.172 0.000 2.573 104 L HA 0.337 4.677 4.340 -0.000 0.000 0.290 104 L C 0.919 177.709 176.870 -0.133 0.000 1.247 104 L CA 0.369 55.093 54.840 -0.193 0.000 0.876 104 L CB 0.035 42.017 42.059 -0.130 0.000 1.123 104 L HN 0.347 nan 8.230 nan 0.000 0.505 105 H N 4.185 123.229 119.070 -0.043 0.000 2.998 105 H HA 0.065 4.621 4.556 -0.000 0.000 0.241 105 H C 1.184 176.463 175.328 -0.083 0.000 1.852 105 H CA -0.042 55.984 56.048 -0.035 0.000 1.419 105 H CB 0.435 30.189 29.762 -0.013 0.000 1.793 105 H HN 0.621 nan 8.280 nan 0.000 0.553 106 V N 1.698 121.565 119.914 -0.078 0.000 2.490 106 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 106 V C 1.393 177.311 176.094 -0.294 0.000 1.061 106 V CA 1.787 63.952 62.300 -0.225 0.000 1.064 106 V CB -0.447 31.185 31.823 -0.318 0.000 0.670 106 V HN 0.557 nan 8.190 nan 0.000 0.461 107 F N 0.338 120.228 119.950 -0.100 0.000 2.206 107 F HA 0.008 4.534 4.527 -0.000 0.000 0.298 107 F C 2.542 178.279 175.800 -0.106 0.000 1.090 107 F CA 1.828 59.732 58.000 -0.160 0.000 1.323 107 F CB -0.629 38.221 39.000 -0.249 0.000 1.028 107 F HN 0.059 nan 8.300 nan 0.000 0.492 108 R N 0.813 121.367 120.500 0.090 0.000 2.073 108 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 108 R C 2.213 178.523 176.300 0.016 0.000 1.134 108 R CA 1.537 57.657 56.100 0.033 0.000 0.952 108 R CB -0.496 29.819 30.300 0.024 0.000 0.850 108 R HN 0.257 nan 8.270 nan 0.000 0.433 109 I N 0.690 121.265 120.570 0.008 0.000 2.286 109 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 109 I C 2.496 178.597 176.117 -0.028 0.000 1.115 109 I CA 1.187 62.478 61.300 -0.014 0.000 1.392 109 I CB -0.349 37.632 38.000 -0.032 0.000 1.065 109 I HN 0.323 nan 8.210 nan 0.000 0.418 110 A N 0.490 123.286 122.820 -0.039 0.000 1.902 110 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 110 A C 2.221 179.794 177.584 -0.017 0.000 1.181 110 A CA 1.716 53.731 52.037 -0.036 0.000 0.623 110 A CB -0.518 18.461 19.000 -0.036 0.000 0.818 110 A HN 0.444 nan 8.150 nan 0.000 0.443 111 E N -0.220 119.976 120.200 -0.006 0.000 2.047 111 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 111 E C 1.950 178.543 176.600 -0.012 0.000 0.987 111 E CA 1.074 57.468 56.400 -0.009 0.000 0.799 111 E CB -0.304 29.390 29.700 -0.011 0.000 0.752 111 E HN 0.612 nan 8.360 nan 0.000 0.449 112 L N 1.159 122.375 121.223 -0.011 0.000 2.191 112 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 112 L C 2.391 179.254 176.870 -0.011 0.000 1.103 112 L CA 1.148 55.983 54.840 -0.010 0.000 0.769 112 L CB -0.343 41.713 42.059 -0.006 0.000 0.908 112 L HN 0.148 nan 8.230 nan 0.000 0.438 113 S N -0.806 114.886 115.700 -0.014 0.000 2.605 113 S HA 0.215 4.684 4.470 -0.000 0.000 0.217 113 S C 1.326 175.917 174.600 -0.015 0.000 0.958 113 S CA 0.174 58.365 58.200 -0.014 0.000 0.919 113 S CB 0.265 63.453 63.200 -0.020 0.000 0.780 113 S HN 0.483 nan 8.310 nan 0.000 0.507 114 G N 2.079 110.870 108.800 -0.015 0.000 2.272 114 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.280 114 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.280 114 G C 0.200 175.090 174.900 -0.016 0.000 1.067 114 G CA 0.074 45.165 45.100 -0.014 0.000 0.902 114 G HN 1.002 nan 8.290 nan 0.000 0.500 115 N N -1.582 117.107 118.700 -0.019 0.000 2.758 115 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 115 N C 0.835 176.327 175.510 -0.030 0.000 1.076 115 N CA 1.488 54.525 53.050 -0.022 0.000 0.696 115 N CB -0.321 38.158 38.487 -0.014 0.000 0.979 115 N HN 0.638 nan 8.380 nan 0.000 0.550 116 R N -0.457 120.022 120.500 -0.035 0.000 2.776 116 R HA 0.262 4.602 4.340 -0.000 0.000 0.391 116 R C -1.700 174.568 176.300 -0.054 0.000 1.116 116 R CA -0.953 55.122 56.100 -0.042 0.000 1.056 116 R CB 0.519 30.801 30.300 -0.030 0.000 1.369 116 R HN 0.364 nan 8.270 nan 0.000 0.590 117 P HA -0.173 nan 4.420 nan 0.000 0.216 117 P C 1.392 178.632 177.300 -0.098 0.000 1.150 117 P CA 0.695 63.743 63.100 -0.085 0.000 0.837 117 P CB 0.413 32.047 31.700 -0.108 0.000 0.786 118 L N 0.023 121.170 121.223 -0.126 0.000 2.046 118 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 118 L C 2.310 179.125 176.870 -0.091 0.000 1.077 118 L CA 2.243 57.001 54.840 -0.138 0.000 0.747 118 L CB -1.715 40.225 42.059 -0.198 0.000 0.896 118 L HN -0.082 nan 8.230 nan 0.000 0.432 119 T N -0.668 113.839 114.554 -0.077 0.000 2.674 119 T HA -0.160 4.189 4.350 -0.000 0.000 0.265 119 T C 1.932 176.625 174.700 -0.012 0.000 1.039 119 T CA 2.067 64.132 62.100 -0.059 0.000 1.150 119 T CB -0.546 68.290 68.868 -0.054 0.000 0.864 119 T HN 0.397 nan 8.240 nan 0.000 0.427 120 V N 0.044 119.955 119.914 -0.005 0.000 2.427 120 V HA -0.011 4.109 4.120 -0.000 0.000 0.248 120 V C 2.233 178.332 176.094 0.008 0.000 1.051 120 V CA 1.311 63.624 62.300 0.022 0.000 1.048 120 V CB -0.994 30.828 31.823 -0.001 0.000 0.666 120 V HN 0.460 nan 8.190 nan 0.000 0.456 121 I N -0.715 119.841 120.570 -0.023 0.000 2.286 121 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 121 I C 2.856 178.972 176.117 -0.002 0.000 1.104 121 I CA 1.592 62.872 61.300 -0.033 0.000 1.397 121 I CB -0.282 37.681 38.000 -0.061 0.000 1.072 121 I HN 0.246 nan 8.210 nan 0.000 0.417 122 M N -0.327 119.278 119.600 0.007 0.000 2.117 122 M HA -0.260 4.219 4.480 -0.000 0.000 0.262 122 M C 2.393 178.749 176.300 0.094 0.000 1.065 122 M CA 1.841 57.169 55.300 0.046 0.000 1.114 122 M CB -1.439 31.124 32.600 -0.061 0.000 1.361 122 M HN 0.379 nan 8.290 nan 0.000 0.408 123 H N -0.590 118.433 119.070 -0.079 0.000 2.353 123 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 123 H C 1.681 177.036 175.328 0.045 0.000 1.090 123 H CA 1.777 57.796 56.048 -0.048 0.000 1.327 123 H CB 0.451 30.181 29.762 -0.054 0.000 1.383 123 H HN 0.282 nan 8.280 nan 0.000 0.508 124 T N 0.929 115.499 114.554 0.026 0.000 2.746 124 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 124 T C 2.110 176.804 174.700 -0.009 0.000 1.039 124 T CA 1.438 63.501 62.100 -0.061 0.000 1.142 124 T CB -0.158 68.669 68.868 -0.069 0.000 0.866 124 T HN 0.305 nan 8.240 nan 0.000 0.444 125 I N -0.045 120.529 120.570 0.006 0.000 2.315 125 I HA -0.104 4.066 4.170 -0.000 0.000 0.248 125 I C 1.967 178.149 176.117 0.109 0.000 1.117 125 I CA 1.167 62.412 61.300 -0.092 0.000 1.404 125 I CB -0.309 37.583 38.000 -0.180 0.000 1.071 125 I HN 0.142 nan 8.210 nan 0.000 0.419 126 F N 1.208 121.174 119.950 0.026 0.000 2.171 126 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 126 F C 2.654 178.509 175.800 0.090 0.000 1.090 126 F CA 1.383 59.440 58.000 0.095 0.000 1.293 126 F CB -0.663 38.422 39.000 0.142 0.000 1.013 126 F HN 0.098 nan 8.300 nan 0.000 0.486 127 Q N -0.505 119.439 119.800 0.241 0.000 2.046 127 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 127 Q C 2.107 178.152 176.000 0.075 0.000 0.975 127 Q CA 1.589 57.467 55.803 0.125 0.000 0.836 127 Q CB -0.287 28.464 28.738 0.022 0.000 0.896 127 Q HN 0.290 nan 8.270 nan 0.000 0.428 128 E N 1.191 121.423 120.200 0.054 0.000 2.085 128 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 128 E C 1.401 178.046 176.600 0.076 0.000 0.994 128 E CA 1.293 57.727 56.400 0.056 0.000 0.801 128 E CB 0.124 29.855 29.700 0.051 0.000 0.743 128 E HN 0.136 nan 8.360 nan 0.000 0.453 129 R N -0.117 120.425 120.500 0.071 0.000 2.310 129 R HA 0.042 4.382 4.340 -0.000 0.000 0.202 129 R C 0.101 176.424 176.300 0.039 0.000 0.933 129 R CA 0.660 56.797 56.100 0.062 0.000 1.054 129 R CB 0.122 30.447 30.300 0.042 0.000 0.985 129 R HN 0.136 nan 8.270 nan 0.000 0.489 130 D N -0.004 120.427 120.400 0.052 0.000 2.837 130 D HA -0.188 4.452 4.640 -0.000 0.000 0.230 130 D C 0.472 176.801 176.300 0.048 0.000 1.152 130 D CA 0.443 54.473 54.000 0.050 0.000 0.736 130 D CB -1.018 39.797 40.800 0.024 0.000 1.084 130 D HN 0.251 nan 8.370 nan 0.000 0.429 131 L N -0.687 120.573 121.223 0.062 0.000 2.141 131 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 131 L C 2.343 179.356 176.870 0.240 0.000 1.094 131 L CA 0.644 55.547 54.840 0.105 0.000 0.763 131 L CB -0.246 41.707 42.059 -0.176 0.000 0.908 131 L HN 0.211 nan 8.230 nan 0.000 0.437 132 L N -0.107 121.268 121.223 0.253 0.000 2.056 132 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 132 L C 2.600 179.558 176.870 0.148 0.000 1.078 132 L CA 1.633 56.618 54.840 0.242 0.000 0.749 132 L CB -0.611 41.578 42.059 0.216 0.000 0.901 132 L HN 0.174 nan 8.230 nan 0.000 0.433 133 K N -0.672 119.782 120.400 0.090 0.000 2.025 133 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 133 K C 2.072 178.654 176.600 -0.030 0.000 1.049 133 K CA 1.741 58.048 56.287 0.033 0.000 0.933 133 K CB -0.146 32.364 32.500 0.016 0.000 0.714 133 K HN 0.194 nan 8.250 nan 0.000 0.438 134 T N 0.404 114.896 114.554 -0.103 0.000 2.720 134 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 134 T C 0.952 175.351 174.700 -0.501 0.000 1.037 134 T CA 1.474 63.365 62.100 -0.348 0.000 1.144 134 T CB -0.183 68.370 68.868 -0.524 0.000 0.864 134 T HN 0.180 nan 8.240 nan 0.000 0.444 135 F N 0.812 120.794 119.950 0.055 0.000 2.639 135 F HA 0.399 4.926 4.527 -0.000 0.000 0.302 135 F C 0.709 176.550 175.800 0.068 0.000 1.097 135 F CA -0.751 57.291 58.000 0.069 0.000 1.294 135 F CB -0.265 38.797 39.000 0.103 0.000 1.027 135 F HN -0.081 nan 8.300 nan 0.000 0.550 136 K N 1.191 121.680 120.400 0.148 0.000 3.278 136 K HA -0.212 4.108 4.320 -0.000 0.000 0.270 136 K C -0.455 176.219 176.600 0.123 0.000 0.955 136 K CA 0.346 56.699 56.287 0.110 0.000 0.723 136 K CB -1.836 30.714 32.500 0.082 0.000 1.382 136 K HN 0.350 nan 8.250 nan 0.000 0.461 137 I N 1.357 122.016 120.570 0.148 0.000 2.312 137 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 137 I C -1.908 174.248 176.117 0.065 0.000 1.031 137 I CA -2.448 58.916 61.300 0.107 0.000 1.293 137 I CB 0.723 38.814 38.000 0.152 0.000 1.403 137 I HN -0.108 nan 8.210 nan 0.000 0.484 138 P HA -0.024 nan 4.420 nan 0.000 0.267 138 P C 0.867 178.162 177.300 -0.009 0.000 1.205 138 P CA -0.002 63.107 63.100 0.014 0.000 0.765 138 P CB 1.119 32.821 31.700 0.003 0.000 0.828 139 V N 3.421 123.333 119.914 -0.003 0.000 2.332 139 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 139 V C 1.678 177.714 176.094 -0.096 0.000 1.055 139 V CA 2.721 64.993 62.300 -0.048 0.000 1.038 139 V CB -0.869 30.956 31.823 0.003 0.000 0.651 139 V HN 0.662 nan 8.190 nan 0.000 0.450 140 D N -1.496 118.873 120.400 -0.052 0.000 2.178 140 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 140 D C 1.926 178.193 176.300 -0.056 0.000 0.974 140 D CA 1.893 55.862 54.000 -0.052 0.000 0.841 140 D CB -0.907 39.878 40.800 -0.024 0.000 0.953 140 D HN 0.469 nan 8.370 nan 0.000 0.478 141 T N 0.665 115.189 114.554 -0.049 0.000 2.777 141 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 141 T C 1.827 176.489 174.700 -0.062 0.000 1.040 141 T CA 0.914 62.988 62.100 -0.044 0.000 1.141 141 T CB -0.353 68.486 68.868 -0.047 0.000 0.868 141 T HN 0.090 nan 8.240 nan 0.000 0.444 142 L N 1.240 122.395 121.223 -0.114 0.000 2.017 142 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 142 L C 2.148 178.919 176.870 -0.166 0.000 1.073 142 L CA 1.601 56.337 54.840 -0.174 0.000 0.745 142 L CB -0.642 41.262 42.059 -0.259 0.000 0.894 142 L HN 0.260 nan 8.230 nan 0.000 0.432 143 I N -1.110 119.337 120.570 -0.206 0.000 2.226 143 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 143 I C 2.188 178.248 176.117 -0.096 0.000 1.100 143 I CA 1.628 62.818 61.300 -0.184 0.000 1.374 143 I CB -0.734 37.156 38.000 -0.183 0.000 1.057 143 I HN 0.297 nan 8.210 nan 0.000 0.413 144 T N -0.076 114.444 114.554 -0.056 0.000 2.746 144 T HA -0.239 4.110 4.350 -0.000 0.000 0.267 144 T C 1.786 176.480 174.700 -0.010 0.000 1.039 144 T CA 1.481 63.566 62.100 -0.024 0.000 1.142 144 T CB -0.428 68.438 68.868 -0.002 0.000 0.866 144 T HN 0.359 nan 8.240 nan 0.000 0.444 145 Y N 1.708 121.955 120.300 -0.088 0.000 2.200 145 Y HA -0.013 4.537 4.550 -0.000 0.000 0.290 145 Y C 1.983 177.846 175.900 -0.061 0.000 1.137 145 Y CA 0.993 59.050 58.100 -0.073 0.000 1.163 145 Y CB -0.529 37.868 38.460 -0.106 0.000 0.988 145 Y HN 0.109 nan 8.280 nan 0.000 0.518 146 L N -0.531 120.604 121.223 -0.148 0.000 2.046 146 L HA -0.290 4.050 4.340 -0.000 0.000 0.208 146 L C 2.521 179.275 176.870 -0.193 0.000 1.077 146 L CA 1.817 56.536 54.840 -0.202 0.000 0.747 146 L CB -0.537 41.444 42.059 -0.131 0.000 0.896 146 L HN 0.330 nan 8.230 nan 0.000 0.432 147 M N -1.180 118.339 119.600 -0.134 0.000 2.175 147 M HA -0.158 4.321 4.480 -0.000 0.000 0.264 147 M C 2.238 178.492 176.300 -0.076 0.000 1.063 147 M CA 1.736 56.984 55.300 -0.086 0.000 1.119 147 M CB -0.578 31.988 32.600 -0.057 0.000 1.377 147 M HN 0.224 nan 8.290 nan 0.000 0.415 148 T N 1.174 115.658 114.554 -0.117 0.000 2.777 148 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 148 T C 1.706 176.380 174.700 -0.043 0.000 1.040 148 T CA 1.104 63.171 62.100 -0.055 0.000 1.141 148 T CB -0.293 68.519 68.868 -0.092 0.000 0.868 148 T HN 0.244 nan 8.240 nan 0.000 0.444 149 L N 1.482 122.511 121.223 -0.323 0.000 2.017 149 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 149 L C 2.430 179.332 176.870 0.053 0.000 1.073 149 L CA 1.992 56.670 54.840 -0.270 0.000 0.745 149 L CB -0.656 41.092 42.059 -0.519 0.000 0.894 149 L HN 0.251 nan 8.230 nan 0.000 0.432 150 E N -0.800 119.415 120.200 0.025 0.000 2.110 150 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 150 E C 1.695 178.387 176.600 0.154 0.000 0.988 150 E CA 1.461 57.926 56.400 0.108 0.000 0.804 150 E CB -0.067 29.624 29.700 -0.015 0.000 0.745 150 E HN 0.547 nan 8.360 nan 0.000 0.458 151 D N -0.469 119.985 120.400 0.089 0.000 2.218 151 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 151 D C 1.127 177.413 176.300 -0.023 0.000 0.976 151 D CA 1.053 55.068 54.000 0.024 0.000 0.853 151 D CB -0.213 40.575 40.800 -0.020 0.000 0.939 151 D HN 0.385 nan 8.370 nan 0.000 0.481 152 H N -1.749 117.345 119.070 0.040 0.000 2.547 152 H HA 0.126 4.682 4.556 -0.000 0.000 0.266 152 H C -0.223 175.140 175.328 0.058 0.000 0.988 152 H CA 0.044 56.108 56.048 0.026 0.000 1.147 152 H CB -0.129 29.601 29.762 -0.053 0.000 1.365 152 H HN 0.132 nan 8.280 nan 0.000 0.589 153 Y N 0.355 120.753 120.300 0.162 0.000 2.307 153 Y HA 0.155 4.705 4.550 0.000 0.000 0.324 153 Y C 0.603 176.668 175.900 0.275 0.000 1.238 153 Y CA -0.427 57.776 58.100 0.172 0.000 1.280 153 Y CB 0.683 39.178 38.460 0.059 0.000 1.248 153 Y HN 0.226 nan 8.280 nan 0.000 0.508 154 H N 1.473 120.659 119.070 0.193 0.000 2.604 154 H HA 0.312 4.868 4.556 -0.000 0.000 0.306 154 H C 0.199 175.593 175.328 0.111 0.000 1.075 154 H CA -0.180 55.941 56.048 0.122 0.000 1.357 154 H CB 1.489 31.321 29.762 0.117 0.000 1.426 154 H HN 0.918 nan 8.280 nan 0.000 0.470 155 A N 2.976 125.896 122.820 0.166 0.000 2.119 155 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 155 A C 1.310 178.949 177.584 0.092 0.000 1.153 155 A CA 1.055 53.153 52.037 0.101 0.000 0.692 155 A CB -0.149 18.880 19.000 0.049 0.000 0.799 155 A HN 0.779 nan 8.150 nan 0.000 0.458 156 D N -0.872 119.596 120.400 0.113 0.000 2.358 156 D HA 0.197 4.837 4.640 -0.000 0.000 0.224 156 D C -0.230 176.142 176.300 0.120 0.000 1.123 156 D CA -0.109 53.947 54.000 0.093 0.000 0.833 156 D CB -0.248 40.594 40.800 0.069 0.000 0.946 156 D HN 0.055 nan 8.370 nan 0.000 0.505 157 V N 1.082 121.086 119.914 0.151 0.000 2.384 157 V HA 0.520 4.640 4.120 -0.000 0.000 0.287 157 V C 1.324 177.480 176.094 0.104 0.000 1.020 157 V CA -0.457 61.929 62.300 0.143 0.000 0.850 157 V CB 1.198 33.131 31.823 0.184 0.000 0.987 157 V HN 0.201 nan 8.190 nan 0.000 0.436 158 A N 3.991 126.856 122.820 0.075 0.000 1.933 158 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 158 A C 1.717 179.350 177.584 0.080 0.000 1.175 158 A CA 1.953 54.022 52.037 0.053 0.000 0.628 158 A CB -0.264 18.747 19.000 0.018 0.000 0.814 158 A HN 0.923 nan 8.150 nan 0.000 0.444 159 Y N -1.156 119.089 120.300 -0.091 0.000 2.569 159 Y HA 0.207 4.757 4.550 -0.000 0.000 0.278 159 Y C 0.835 176.576 175.900 -0.265 0.000 1.130 159 Y CA 0.453 58.446 58.100 -0.177 0.000 1.280 159 Y CB 0.190 38.376 38.460 -0.457 0.000 1.379 159 Y HN 0.354 nan 8.280 nan 0.000 0.508 160 H N 2.149 121.179 119.070 -0.068 0.000 3.268 160 H HA 0.164 4.720 4.556 0.000 0.000 0.213 160 H C -0.714 174.621 175.328 0.010 0.000 1.858 160 H CA -0.011 55.913 56.048 -0.206 0.000 1.386 160 H CB -0.994 28.385 29.762 -0.638 0.000 1.734 160 H HN 0.412 nan 8.280 nan 0.000 0.612 161 N N -0.856 117.904 118.700 0.100 0.000 3.100 161 N HA 0.037 4.776 4.740 -0.000 0.000 0.344 161 N C 1.042 176.477 175.510 -0.125 0.000 1.413 161 N CA -0.936 52.208 53.050 0.158 0.000 0.752 161 N CB 0.311 38.860 38.487 0.104 0.000 1.519 161 N HN 0.114 nan 8.380 nan 0.000 0.620 162 N N 0.148 118.716 118.700 -0.220 0.000 2.289 162 N HA -0.125 4.614 4.740 -0.000 0.000 0.184 162 N C 1.179 176.483 175.510 -0.343 0.000 1.016 162 N CA 1.189 53.928 53.050 -0.518 0.000 0.872 162 N CB -0.469 37.875 38.487 -0.239 0.000 0.973 162 N HN 0.661 nan 8.380 nan 0.000 0.433 163 I N 0.392 120.872 120.570 -0.150 0.000 2.286 163 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 163 I C 2.616 178.728 176.117 -0.009 0.000 1.104 163 I CA 1.233 62.486 61.300 -0.079 0.000 1.397 163 I CB -0.515 37.473 38.000 -0.020 0.000 1.072 163 I HN 0.165 nan 8.210 nan 0.000 0.417 164 H N 1.638 120.626 119.070 -0.137 0.000 2.353 164 H HA -0.102 4.453 4.556 -0.000 0.000 0.300 164 H C 2.164 177.304 175.328 -0.314 0.000 1.090 164 H CA 1.707 57.521 56.048 -0.390 0.000 1.327 164 H CB -0.051 29.358 29.762 -0.589 0.000 1.383 164 H HN 0.257 nan 8.280 nan 0.000 0.508 165 A N 1.035 123.574 122.820 -0.469 0.000 1.883 165 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 165 A C 2.670 180.046 177.584 -0.346 0.000 1.186 165 A CA 2.009 53.765 52.037 -0.468 0.000 0.624 165 A CB -1.471 17.047 19.000 -0.804 0.000 0.822 165 A HN 0.642 nan 8.150 nan 0.000 0.444 166 A N -0.176 122.456 122.820 -0.314 0.000 1.902 166 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 166 A C 1.854 179.310 177.584 -0.213 0.000 1.181 166 A CA 2.247 54.153 52.037 -0.219 0.000 0.623 166 A CB -0.696 18.192 19.000 -0.186 0.000 0.818 166 A HN 0.564 nan 8.150 nan 0.000 0.443 167 D N -0.506 119.740 120.400 -0.257 0.000 2.117 167 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 167 D C 1.780 177.882 176.300 -0.330 0.000 0.987 167 D CA 1.573 55.406 54.000 -0.279 0.000 0.829 167 D CB -0.113 40.507 40.800 -0.301 0.000 0.961 167 D HN 0.148 nan 8.370 nan 0.000 0.460 168 V N -0.179 119.490 119.914 -0.408 0.000 2.358 168 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 168 V C 2.645 178.611 176.094 -0.212 0.000 1.047 168 V CA 1.113 63.197 62.300 -0.360 0.000 1.035 168 V CB -0.325 31.204 31.823 -0.490 0.000 0.658 168 V HN 0.139 nan 8.190 nan 0.000 0.452 169 V N -0.192 119.624 119.914 -0.164 0.000 2.255 169 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 169 V C 2.559 178.648 176.094 -0.009 0.000 1.051 169 V CA 2.375 64.638 62.300 -0.062 0.000 1.018 169 V CB -0.621 31.177 31.823 -0.042 0.000 0.641 169 V HN 0.558 nan 8.190 nan 0.000 0.445 170 Q N -0.302 119.470 119.800 -0.047 0.000 2.124 170 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 170 Q C 2.379 178.408 176.000 0.049 0.000 0.977 170 Q CA 2.087 57.899 55.803 0.014 0.000 0.850 170 Q CB -0.126 28.578 28.738 -0.057 0.000 0.901 170 Q HN 0.661 nan 8.270 nan 0.000 0.429 171 S N -0.116 115.539 115.700 -0.074 0.000 2.368 171 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 171 S C 1.962 176.664 174.600 0.170 0.000 1.029 171 S CA 1.533 59.710 58.200 -0.039 0.000 0.988 171 S CB -0.317 62.742 63.200 -0.235 0.000 0.838 171 S HN 0.446 nan 8.310 nan 0.000 0.462 172 T N 0.736 115.327 114.554 0.062 0.000 2.746 172 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 172 T C 1.723 176.491 174.700 0.114 0.000 1.039 172 T CA 1.761 63.890 62.100 0.048 0.000 1.142 172 T CB -0.445 68.415 68.868 -0.014 0.000 0.866 172 T HN 0.600 nan 8.240 nan 0.000 0.444 173 H N 0.916 120.020 119.070 0.057 0.000 2.352 173 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 173 H C 1.949 177.347 175.328 0.116 0.000 1.097 173 H CA 1.531 57.624 56.048 0.074 0.000 1.311 173 H CB -0.566 29.235 29.762 0.064 0.000 1.377 173 H HN 0.155 nan 8.280 nan 0.000 0.504 174 V N 0.620 120.551 119.914 0.028 0.000 2.379 174 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 174 V C 2.724 178.869 176.094 0.085 0.000 1.044 174 V CA 1.657 63.981 62.300 0.041 0.000 1.036 174 V CB -0.586 31.445 31.823 0.346 0.000 0.664 174 V HN 0.410 nan 8.190 nan 0.000 0.453 175 L N -0.665 120.661 121.223 0.171 0.000 2.083 175 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 175 L C 2.370 179.345 176.870 0.176 0.000 1.083 175 L CA 1.411 56.352 54.840 0.169 0.000 0.752 175 L CB -0.534 41.578 42.059 0.087 0.000 0.899 175 L HN 0.310 nan 8.230 nan 0.000 0.433 176 L N -0.884 120.402 121.223 0.105 0.000 2.275 176 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 176 L C 2.179 179.109 176.870 0.099 0.000 1.119 176 L CA 0.762 55.675 54.840 0.122 0.000 0.790 176 L CB -0.222 41.881 42.059 0.075 0.000 0.919 176 L HN 0.177 nan 8.230 nan 0.000 0.443 177 S N -1.833 113.876 115.700 0.014 0.000 2.593 177 S HA -0.019 4.451 4.470 -0.000 0.000 0.217 177 S C 0.919 175.533 174.600 0.023 0.000 0.966 177 S CA 0.002 58.197 58.200 -0.008 0.000 0.914 177 S CB -0.153 62.987 63.200 -0.101 0.000 0.776 177 S HN 0.323 nan 8.310 nan 0.000 0.523 178 T N 3.352 117.943 114.554 0.061 0.000 2.928 178 T HA 0.088 4.438 4.350 -0.000 0.000 0.305 178 T C -1.673 173.039 174.700 0.020 0.000 1.035 178 T CA -1.403 60.725 62.100 0.047 0.000 1.145 178 T CB 0.671 69.595 68.868 0.094 0.000 0.963 178 T HN -0.004 nan 8.240 nan 0.000 0.545 179 P HA -0.113 nan 4.420 nan 0.000 0.216 179 P C 1.160 178.441 177.300 -0.032 0.000 1.154 179 P CA 1.323 64.411 63.100 -0.020 0.000 0.865 179 P CB -0.003 31.678 31.700 -0.031 0.000 0.789 180 A N -1.424 121.368 122.820 -0.047 0.000 2.178 180 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 180 A C 1.742 179.279 177.584 -0.078 0.000 1.157 180 A CA 1.151 53.143 52.037 -0.074 0.000 0.689 180 A CB -1.207 17.726 19.000 -0.113 0.000 0.787 180 A HN 0.201 nan 8.150 nan 0.000 0.465 181 L N -0.711 120.490 121.223 -0.036 0.000 2.959 181 L HA 0.193 4.533 4.340 -0.000 0.000 0.259 181 L C 0.553 177.410 176.870 -0.021 0.000 1.185 181 L CA -0.303 54.517 54.840 -0.032 0.000 0.998 181 L CB 0.133 42.253 42.059 0.101 0.000 1.337 181 L HN 0.405 nan 8.230 nan 0.000 0.555 182 E N 1.624 121.812 120.200 -0.021 0.000 2.417 182 E HA 0.133 4.483 4.350 -0.000 0.000 0.261 182 E C 1.129 177.710 176.600 -0.031 0.000 1.000 182 E CA 0.784 57.178 56.400 -0.010 0.000 0.919 182 E CB 0.562 30.255 29.700 -0.012 0.000 0.955 182 E HN 0.313 nan 8.360 nan 0.000 0.455 183 A N 2.867 125.682 122.820 -0.009 0.000 2.945 183 A HA -0.230 4.089 4.320 -0.000 0.000 0.263 183 A C 1.078 178.622 177.584 -0.068 0.000 1.293 183 A CA 1.097 53.123 52.037 -0.019 0.000 0.944 183 A CB -2.094 16.892 19.000 -0.023 0.000 1.093 183 A HN 0.484 nan 8.150 nan 0.000 0.786 184 V N -1.727 118.102 119.914 -0.142 0.000 2.346 184 V HA 0.096 4.216 4.120 -0.000 0.000 0.244 184 V C 1.229 177.092 176.094 -0.385 0.000 1.037 184 V CA 1.852 63.947 62.300 -0.343 0.000 1.029 184 V CB -0.389 31.076 31.823 -0.597 0.000 0.663 184 V HN 0.522 nan 8.190 nan 0.000 0.454 185 F N 0.801 120.768 119.950 0.028 0.000 2.397 185 F HA 0.473 5.000 4.527 -0.000 0.000 0.331 185 F C 1.009 176.838 175.800 0.049 0.000 1.090 185 F CA -0.987 57.038 58.000 0.042 0.000 1.065 185 F CB 0.772 39.802 39.000 0.050 0.000 1.184 185 F HN -0.003 nan 8.300 nan 0.000 0.499 186 T N -2.178 112.540 114.554 0.273 0.000 2.788 186 T HA 0.120 4.470 4.350 -0.000 0.000 0.287 186 T C 0.785 175.604 174.700 0.198 0.000 1.007 186 T CA -0.712 61.499 62.100 0.184 0.000 1.005 186 T CB 0.746 69.711 68.868 0.161 0.000 1.012 186 T HN 0.507 nan 8.240 nan 0.000 0.530 187 D N -0.123 120.389 120.400 0.186 0.000 2.178 187 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 187 D C 1.885 178.407 176.300 0.370 0.000 0.980 187 D CA 0.664 54.815 54.000 0.251 0.000 0.842 187 D CB -0.189 40.713 40.800 0.170 0.000 0.948 187 D HN 0.375 nan 8.370 nan 0.000 0.472 188 L N 1.271 122.704 121.223 0.350 0.000 2.093 188 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 188 L C 1.951 178.849 176.870 0.046 0.000 1.085 188 L CA 1.600 56.538 54.840 0.163 0.000 0.755 188 L CB -0.237 41.903 42.059 0.134 0.000 0.904 188 L HN -0.086 nan 8.230 nan 0.000 0.435 189 E N -0.582 119.678 120.200 0.101 0.000 2.106 189 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 189 E C 2.270 178.852 176.600 -0.029 0.000 0.984 189 E CA 1.371 57.798 56.400 0.046 0.000 0.806 189 E CB -0.131 29.648 29.700 0.132 0.000 0.750 189 E HN 0.526 nan 8.360 nan 0.000 0.458 190 I N 0.773 121.364 120.570 0.034 0.000 2.179 190 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 190 I C 2.427 178.546 176.117 0.003 0.000 1.088 190 I CA 0.564 61.874 61.300 0.017 0.000 1.357 190 I CB -0.124 37.927 38.000 0.086 0.000 1.051 190 I HN 0.143 nan 8.210 nan 0.000 0.409 191 L N 1.194 122.415 121.223 -0.003 0.000 2.042 191 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 191 L C 2.542 179.433 176.870 0.035 0.000 1.076 191 L CA 2.196 57.004 54.840 -0.054 0.000 0.749 191 L CB -0.798 41.113 42.059 -0.247 0.000 0.893 191 L HN 0.206 nan 8.230 nan 0.000 0.432 192 A N -0.517 122.298 122.820 -0.008 0.000 1.877 192 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 192 A C 2.466 180.107 177.584 0.095 0.000 1.186 192 A CA 2.001 54.066 52.037 0.048 0.000 0.620 192 A CB -1.260 17.744 19.000 0.006 0.000 0.822 192 A HN 0.587 nan 8.150 nan 0.000 0.443 193 A N -0.187 122.640 122.820 0.012 0.000 1.902 193 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 193 A C 2.145 179.754 177.584 0.042 0.000 1.181 193 A CA 1.602 53.628 52.037 -0.018 0.000 0.623 193 A CB -0.602 18.332 19.000 -0.110 0.000 0.818 193 A HN 0.508 nan 8.150 nan 0.000 0.443 194 I N -2.138 118.488 120.570 0.092 0.000 2.252 194 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 194 I C 2.344 178.600 176.117 0.231 0.000 1.102 194 I CA 1.396 62.787 61.300 0.151 0.000 1.385 194 I CB -0.330 37.775 38.000 0.174 0.000 1.064 194 I HN 0.424 nan 8.210 nan 0.000 0.414 195 F N 1.922 121.967 119.950 0.159 0.000 2.134 195 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 195 F C 2.479 178.342 175.800 0.105 0.000 1.097 195 F CA 1.345 59.461 58.000 0.193 0.000 1.264 195 F CB -0.394 38.760 39.000 0.256 0.000 1.001 195 F HN -0.000 nan 8.300 nan 0.000 0.479 196 A N -0.516 122.362 122.820 0.097 0.000 1.908 196 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 196 A C 2.378 179.935 177.584 -0.044 0.000 1.181 196 A CA 2.163 54.188 52.037 -0.019 0.000 0.627 196 A CB -1.310 17.719 19.000 0.048 0.000 0.818 196 A HN 0.436 nan 8.150 nan 0.000 0.445 197 S N -0.175 115.508 115.700 -0.028 0.000 2.368 197 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 197 S C 2.287 176.914 174.600 0.044 0.000 1.030 197 S CA 1.190 59.361 58.200 -0.049 0.000 0.999 197 S CB -0.475 62.679 63.200 -0.078 0.000 0.844 197 S HN 0.815 nan 8.310 nan 0.000 0.459 198 A N 1.704 124.508 122.820 -0.026 0.000 1.933 198 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 198 A C 2.056 179.621 177.584 -0.031 0.000 1.175 198 A CA 1.454 53.463 52.037 -0.046 0.000 0.628 198 A CB -0.680 18.293 19.000 -0.045 0.000 0.814 198 A HN 0.695 nan 8.150 nan 0.000 0.444 199 I N -3.411 117.051 120.570 -0.180 0.000 3.956 199 I HA 0.069 4.239 4.170 -0.000 0.000 0.333 199 I C 1.914 177.947 176.117 -0.141 0.000 1.302 199 I CA 0.691 61.871 61.300 -0.199 0.000 1.122 199 I CB -0.540 37.177 38.000 -0.472 0.000 1.013 199 I HN 0.477 nan 8.210 nan 0.000 0.405 200 H N 2.125 121.120 119.070 -0.126 0.000 2.492 200 H HA -0.111 4.445 4.556 -0.000 0.000 0.296 200 H C 0.168 175.311 175.328 -0.309 0.000 1.095 200 H CA 1.772 57.753 56.048 -0.111 0.000 1.281 200 H CB -0.445 29.288 29.762 -0.049 0.000 1.374 200 H HN 0.592 nan 8.280 nan 0.000 0.545 201 N N 0.269 118.396 118.700 -0.956 0.000 2.240 201 N HA 0.114 4.854 4.740 -0.000 0.000 0.240 201 N C -0.580 174.400 175.510 -0.884 0.000 1.277 201 N CA -0.208 52.131 53.050 -1.186 0.000 0.873 201 N CB 1.793 39.979 38.487 -0.502 0.000 1.222 201 N HN -0.026 nan 8.380 nan 0.000 0.507 202 V N 1.641 121.011 119.914 -0.906 0.000 2.694 202 V HA -0.049 4.071 4.120 -0.000 0.000 0.306 202 V C 0.601 176.458 176.094 -0.395 0.000 1.054 202 V CA 1.159 62.751 62.300 -1.180 0.000 1.161 202 V CB 0.632 32.004 31.823 -0.753 0.000 0.916 202 V HN 0.527 nan 8.190 nan 0.000 0.490 203 D N 3.002 123.190 120.400 -0.353 0.000 2.870 203 D HA -0.221 4.419 4.640 -0.000 0.000 0.228 203 D C 0.104 176.345 176.300 -0.098 0.000 1.147 203 D CA 1.263 55.244 54.000 -0.032 0.000 0.757 203 D CB -1.490 39.417 40.800 0.179 0.000 1.091 203 D HN 0.890 nan 8.370 nan 0.000 0.429 204 H N 0.108 119.040 119.070 -0.230 0.000 2.848 204 H HA 0.166 4.722 4.556 0.000 0.000 0.317 204 H C -1.491 173.623 175.328 -0.356 0.000 1.046 204 H CA -0.505 55.486 56.048 -0.094 0.000 1.470 204 H CB 1.324 31.071 29.762 -0.024 0.000 1.483 204 H HN 0.119 nan 8.280 nan 0.000 0.548 205 P HA 0.065 nan 4.420 nan 0.000 0.241 205 P C 0.655 178.034 177.300 0.131 0.000 1.191 205 P CA 1.217 64.298 63.100 -0.031 0.000 0.771 205 P CB 0.545 32.228 31.700 -0.030 0.000 0.929 206 G N -0.341 108.681 108.800 0.369 0.000 2.157 206 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.239 206 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.239 206 G C 0.028 175.027 174.900 0.166 0.000 0.982 206 G CA 0.065 45.330 45.100 0.273 0.000 0.650 206 G HN 0.554 nan 8.290 nan 0.000 0.527 207 V N -1.684 118.291 119.914 0.102 0.000 2.962 207 V HA 0.947 5.067 4.120 -0.000 0.000 0.313 207 V C 0.528 176.649 176.094 0.045 0.000 1.099 207 V CA -0.166 62.101 62.300 -0.056 0.000 0.971 207 V CB 1.525 33.119 31.823 -0.381 0.000 1.028 207 V HN 1.416 nan 8.190 nan 0.000 0.430 208 S N 1.744 117.494 115.700 0.083 0.000 2.624 208 S HA 0.271 4.741 4.470 -0.000 0.000 0.263 208 S C 0.792 175.449 174.600 0.095 0.000 1.287 208 S CA -0.076 58.185 58.200 0.101 0.000 0.990 208 S CB 0.607 63.865 63.200 0.097 0.000 0.950 208 S HN 0.803 nan 8.310 nan 0.000 0.561 209 N N 0.811 119.544 118.700 0.054 0.000 2.104 209 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 209 N C 1.725 177.272 175.510 0.060 0.000 1.024 209 N CA 1.567 54.639 53.050 0.036 0.000 0.853 209 N CB -0.764 37.738 38.487 0.026 0.000 1.008 209 N HN 0.762 nan 8.380 nan 0.000 0.424 210 Q N -0.002 119.841 119.800 0.072 0.000 2.124 210 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 210 Q C 1.822 177.866 176.000 0.074 0.000 0.977 210 Q CA 1.088 56.925 55.803 0.057 0.000 0.850 210 Q CB -0.541 28.225 28.738 0.047 0.000 0.901 210 Q HN 0.412 nan 8.270 nan 0.000 0.429 211 F N -0.286 119.656 119.950 -0.012 0.000 2.134 211 F HA -0.121 4.406 4.527 0.000 0.000 0.299 211 F C 1.504 177.297 175.800 -0.011 0.000 1.097 211 F CA 1.224 59.219 58.000 -0.007 0.000 1.264 211 F CB -0.092 38.910 39.000 0.004 0.000 1.001 211 F HN 0.087 nan 8.300 nan 0.000 0.479 212 L N -0.149 121.178 121.223 0.173 0.000 2.083 212 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 212 L C 2.398 179.241 176.870 -0.045 0.000 1.083 212 L CA 1.221 56.098 54.840 0.062 0.000 0.752 212 L CB -0.615 41.483 42.059 0.065 0.000 0.899 212 L HN 0.209 nan 8.230 nan 0.000 0.433 213 I N -0.223 120.327 120.570 -0.034 0.000 2.233 213 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 213 I C 2.050 178.114 176.117 -0.088 0.000 1.093 213 I CA 0.989 62.263 61.300 -0.044 0.000 1.380 213 I CB -0.364 37.626 38.000 -0.017 0.000 1.067 213 I HN 0.306 nan 8.210 nan 0.000 0.413 214 N N 0.452 119.076 118.700 -0.126 0.000 2.364 214 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 214 N C 1.631 177.009 175.510 -0.220 0.000 1.022 214 N CA 1.800 54.756 53.050 -0.157 0.000 0.883 214 N CB -0.497 37.895 38.487 -0.159 0.000 0.965 214 N HN 0.460 nan 8.380 nan 0.000 0.438 215 T N -2.128 112.236 114.554 -0.316 0.000 3.122 215 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 215 T C 0.179 174.780 174.700 -0.165 0.000 1.067 215 T CA -0.460 61.455 62.100 -0.309 0.000 0.966 215 T CB -0.156 68.401 68.868 -0.518 0.000 1.002 215 T HN 0.036 nan 8.240 nan 0.000 0.542 216 N N 2.102 120.729 118.700 -0.122 0.000 2.727 216 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 216 N C 0.113 175.586 175.510 -0.061 0.000 1.048 216 N CA 1.047 54.052 53.050 -0.075 0.000 0.714 216 N CB -2.005 36.444 38.487 -0.063 0.000 0.959 216 N HN 0.901 nan 8.380 nan 0.000 0.544 217 S N -0.803 114.862 115.700 -0.059 0.000 2.580 217 S HA 0.158 4.627 4.470 -0.000 0.000 0.266 217 S C 1.350 175.928 174.600 -0.037 0.000 1.354 217 S CA -0.428 57.752 58.200 -0.035 0.000 1.008 217 S CB 1.574 64.766 63.200 -0.013 0.000 0.898 217 S HN 0.120 nan 8.310 nan 0.000 0.555 218 E N 0.671 120.849 120.200 -0.038 0.000 2.150 218 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 218 E C 1.863 178.419 176.600 -0.073 0.000 0.985 218 E CA 0.752 57.121 56.400 -0.053 0.000 0.814 218 E CB -0.431 29.241 29.700 -0.047 0.000 0.752 218 E HN 0.679 nan 8.360 nan 0.000 0.466 219 L N 0.310 121.492 121.223 -0.068 0.000 2.056 219 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 219 L C 2.434 179.315 176.870 0.018 0.000 1.078 219 L CA 1.110 55.918 54.840 -0.054 0.000 0.749 219 L CB -0.380 41.623 42.059 -0.093 0.000 0.901 219 L HN 0.063 nan 8.230 nan 0.000 0.433 220 A N -0.432 122.391 122.820 0.004 0.000 1.969 220 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 220 A C 2.135 179.719 177.584 -0.000 0.000 1.169 220 A CA 1.232 53.283 52.037 0.024 0.000 0.635 220 A CB -0.485 18.515 19.000 -0.001 0.000 0.810 220 A HN 0.335 nan 8.150 nan 0.000 0.445 221 L N -1.240 119.960 121.223 -0.039 0.000 2.056 221 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 221 L C 2.364 179.175 176.870 -0.099 0.000 1.078 221 L CA 2.482 57.289 54.840 -0.056 0.000 0.749 221 L CB -0.461 41.563 42.059 -0.059 0.000 0.901 221 L HN 0.422 nan 8.230 nan 0.000 0.433 222 M N -1.323 118.171 119.600 -0.177 0.000 2.132 222 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 222 M C 1.060 177.081 176.300 -0.464 0.000 1.065 222 M CA 1.810 56.887 55.300 -0.373 0.000 1.122 222 M CB -0.347 31.910 32.600 -0.571 0.000 1.365 222 M HN 0.287 nan 8.290 nan 0.000 0.411 223 Y N 0.541 120.833 120.300 -0.014 0.000 2.571 223 Y HA 0.348 4.898 4.550 -0.000 0.000 0.275 223 Y C 0.314 176.211 175.900 -0.005 0.000 1.179 223 Y CA -0.754 57.343 58.100 -0.005 0.000 1.242 223 Y CB -0.678 37.778 38.460 -0.006 0.000 1.126 223 Y HN 0.296 nan 8.280 nan 0.000 0.524 224 N N 1.500 120.246 118.700 0.076 0.000 2.714 224 N HA -0.248 4.492 4.740 -0.000 0.000 0.252 224 N C -0.599 174.945 175.510 0.057 0.000 1.014 224 N CA 1.390 54.470 53.050 0.051 0.000 0.735 224 N CB -0.989 37.525 38.487 0.045 0.000 0.924 224 N HN 0.497 nan 8.380 nan 0.000 0.540 225 D N -2.519 117.916 120.400 0.059 0.000 3.070 225 D HA -0.179 4.461 4.640 -0.000 0.000 0.220 225 D C -0.106 176.220 176.300 0.044 0.000 1.176 225 D CA 1.844 55.869 54.000 0.042 0.000 0.924 225 D CB -1.553 39.260 40.800 0.021 0.000 1.124 225 D HN 0.755 nan 8.370 nan 0.000 0.411 226 S N -1.766 113.970 115.700 0.060 0.000 2.519 226 S HA 0.570 5.040 4.470 -0.000 0.000 0.309 226 S C 0.440 175.052 174.600 0.020 0.000 1.100 226 S CA -0.043 58.182 58.200 0.040 0.000 1.059 226 S CB 2.485 65.709 63.200 0.041 0.000 1.008 226 S HN 0.168 nan 8.310 nan 0.000 0.478 227 S N 1.391 117.092 115.700 0.001 0.000 3.491 227 S HA -0.150 4.320 4.470 -0.000 0.000 0.371 227 S C 1.235 175.768 174.600 -0.111 0.000 0.980 227 S CA 0.592 58.771 58.200 -0.035 0.000 1.204 227 S CB -2.044 61.137 63.200 -0.032 0.000 0.915 227 S HN 0.798 nan 8.310 nan 0.000 0.482 228 V N 0.597 120.470 119.914 -0.067 0.000 2.231 228 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 228 V C 2.253 178.214 176.094 -0.222 0.000 1.054 228 V CA 2.575 64.829 62.300 -0.076 0.000 1.015 228 V CB -0.486 31.346 31.823 0.015 0.000 0.638 228 V HN 0.681 nan 8.190 nan 0.000 0.444 229 L N -0.644 120.448 121.223 -0.219 0.000 2.056 229 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 229 L C 2.625 179.155 176.870 -0.568 0.000 1.078 229 L CA 1.403 55.989 54.840 -0.422 0.000 0.749 229 L CB -0.560 41.271 42.059 -0.380 0.000 0.901 229 L HN 0.344 nan 8.230 nan 0.000 0.433 230 E N 0.025 120.088 120.200 -0.228 0.000 2.085 230 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 230 E C 1.973 178.478 176.600 -0.159 0.000 0.994 230 E CA 0.997 57.363 56.400 -0.056 0.000 0.801 230 E CB -0.233 29.486 29.700 0.031 0.000 0.743 230 E HN 0.353 nan 8.360 nan 0.000 0.453 231 N N -0.134 118.359 118.700 -0.344 0.000 2.120 231 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 231 N C 1.807 177.061 175.510 -0.426 0.000 1.024 231 N CA 1.238 53.991 53.050 -0.495 0.000 0.852 231 N CB -0.240 37.586 38.487 -1.101 0.000 1.003 231 N HN 0.266 nan 8.380 nan 0.000 0.424 232 H N 0.855 119.584 119.070 -0.569 0.000 2.326 232 H HA -0.046 4.509 4.556 -0.000 0.000 0.301 232 H C 1.841 177.091 175.328 -0.131 0.000 1.081 232 H CA 1.741 57.649 56.048 -0.233 0.000 1.334 232 H CB -0.157 29.482 29.762 -0.205 0.000 1.385 232 H HN 0.280 nan 8.280 nan 0.000 0.504 233 H N -0.001 118.968 119.070 -0.169 0.000 2.352 233 H HA -0.123 4.433 4.556 0.000 0.000 0.299 233 H C 2.630 177.833 175.328 -0.208 0.000 1.097 233 H CA 1.521 57.432 56.048 -0.229 0.000 1.311 233 H CB -0.560 29.119 29.762 -0.139 0.000 1.377 233 H HN 0.353 nan 8.280 nan 0.000 0.504 234 L N 0.083 121.308 121.223 0.002 0.000 2.017 234 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 234 L C 2.909 179.856 176.870 0.128 0.000 1.073 234 L CA 1.052 55.906 54.840 0.023 0.000 0.745 234 L CB -0.544 41.613 42.059 0.164 0.000 0.894 234 L HN 0.224 nan 8.230 nan 0.000 0.432 235 A N -0.421 122.473 122.820 0.125 0.000 1.883 235 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 235 A C 2.315 179.952 177.584 0.090 0.000 1.186 235 A CA 2.100 54.245 52.037 0.179 0.000 0.624 235 A CB -0.929 18.188 19.000 0.195 0.000 0.822 235 A HN 0.213 nan 8.150 nan 0.000 0.444 236 V N -0.165 119.689 119.914 -0.100 0.000 2.307 236 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 236 V C 2.849 178.893 176.094 -0.083 0.000 1.045 236 V CA 1.936 64.148 62.300 -0.146 0.000 1.024 236 V CB -1.530 30.108 31.823 -0.309 0.000 0.651 236 V HN 0.620 nan 8.190 nan 0.000 0.449 237 G N -0.659 108.074 108.800 -0.112 0.000 2.440 237 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 237 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 237 G C 1.445 176.414 174.900 0.116 0.000 1.154 237 G CA 0.968 46.011 45.100 -0.094 0.000 0.767 237 G HN 0.448 nan 8.290 nan 0.000 0.552 238 F N 0.882 120.962 119.950 0.216 0.000 2.187 238 F HA 0.152 4.679 4.527 0.000 0.000 0.295 238 F C 2.485 178.382 175.800 0.163 0.000 1.091 238 F CA 1.236 59.378 58.000 0.237 0.000 1.308 238 F CB -0.308 38.793 39.000 0.168 0.000 1.030 238 F HN 0.052 nan 8.300 nan 0.000 0.487 239 K N 1.041 121.614 120.400 0.288 0.000 2.103 239 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 239 K C 1.785 178.467 176.600 0.135 0.000 1.048 239 K CA 1.391 57.778 56.287 0.168 0.000 0.930 239 K CB -0.674 31.885 32.500 0.099 0.000 0.716 239 K HN 0.281 nan 8.250 nan 0.000 0.444 240 L N 0.402 121.703 121.223 0.130 0.000 2.362 240 L HA -0.093 4.247 4.340 -0.000 0.000 0.219 240 L C 1.935 178.978 176.870 0.288 0.000 1.134 240 L CA 0.544 55.456 54.840 0.120 0.000 0.807 240 L CB -0.331 41.720 42.059 -0.014 0.000 0.927 240 L HN 0.176 nan 8.230 nan 0.000 0.447 241 L N -0.702 120.710 121.223 0.316 0.000 2.362 241 L HA -0.189 4.151 4.340 -0.000 0.000 0.219 241 L C 2.250 179.190 176.870 0.116 0.000 1.134 241 L CA 0.941 55.882 54.840 0.168 0.000 0.807 241 L CB -0.324 41.796 42.059 0.103 0.000 0.927 241 L HN 0.371 nan 8.230 nan 0.000 0.447 242 Q N -0.663 119.209 119.800 0.121 0.000 2.451 242 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 242 Q C 0.258 176.299 176.000 0.069 0.000 0.947 242 Q CA 0.068 55.920 55.803 0.082 0.000 0.937 242 Q CB 0.294 29.078 28.738 0.076 0.000 1.025 242 Q HN 0.382 nan 8.270 nan 0.000 0.511 243 E N 1.620 121.869 120.200 0.081 0.000 2.392 243 E HA -0.016 4.334 4.350 -0.000 0.000 0.256 243 E C -0.311 176.323 176.600 0.056 0.000 1.145 243 E CA -0.041 56.398 56.400 0.065 0.000 0.929 243 E CB 0.408 30.148 29.700 0.066 0.000 0.998 243 E HN 0.171 nan 8.360 nan 0.000 0.442 244 E N 1.668 121.894 120.200 0.043 0.000 2.585 244 E HA -0.211 4.139 4.350 -0.000 0.000 0.252 244 E C 0.026 176.645 176.600 0.032 0.000 0.981 244 E CA 0.423 56.843 56.400 0.033 0.000 0.943 244 E CB -0.234 29.481 29.700 0.026 0.000 0.923 244 E HN 0.572 nan 8.360 nan 0.000 0.486 245 N N 3.142 121.857 118.700 0.025 0.000 2.735 245 N HA -0.236 4.504 4.740 -0.000 0.000 0.248 245 N C -0.405 175.121 175.510 0.026 0.000 1.083 245 N CA 0.364 53.424 53.050 0.017 0.000 0.703 245 N CB -1.123 37.371 38.487 0.011 0.000 1.005 245 N HN 0.506 nan 8.380 nan 0.000 0.550 246 C N -0.619 118.707 119.300 0.044 0.000 3.336 246 C HA 0.152 4.612 4.460 -0.000 0.000 0.291 246 C C 0.580 175.560 174.990 -0.017 0.000 1.363 246 C CA -0.335 58.740 59.018 0.096 0.000 1.737 246 C CB -0.352 27.511 27.740 0.205 0.000 2.274 246 C HN 0.455 nan 8.230 nan 0.000 0.663 247 D N 2.122 122.488 120.400 -0.058 0.000 2.470 247 D HA 0.125 4.765 4.640 -0.000 0.000 0.226 247 D C 1.336 177.495 176.300 -0.235 0.000 1.196 247 D CA -0.150 53.767 54.000 -0.137 0.000 0.979 247 D CB -0.058 40.718 40.800 -0.039 0.000 1.059 247 D HN 0.598 nan 8.370 nan 0.000 0.515 248 I N -0.899 119.367 120.570 -0.507 0.000 2.916 248 I HA -0.034 4.136 4.170 -0.000 0.000 0.267 248 I C 0.346 176.161 176.117 -0.504 0.000 1.263 248 I CA 0.621 61.594 61.300 -0.546 0.000 1.471 248 I CB -0.313 37.236 38.000 -0.751 0.000 1.089 248 I HN 0.032 nan 8.210 nan 0.000 0.468 249 F N 2.128 121.980 119.950 -0.163 0.000 2.639 249 F HA 0.192 4.719 4.527 -0.000 0.000 0.300 249 F C 2.289 178.046 175.800 -0.071 0.000 1.109 249 F CA -0.576 57.338 58.000 -0.144 0.000 1.335 249 F CB -0.616 38.252 39.000 -0.221 0.000 1.014 249 F HN 0.208 nan 8.300 nan 0.000 0.537 250 Q N -0.120 119.717 119.800 0.062 0.000 2.234 250 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 250 Q C 0.634 176.674 176.000 0.067 0.000 0.980 250 Q CA 1.715 57.549 55.803 0.052 0.000 0.869 250 Q CB -0.370 28.379 28.738 0.019 0.000 0.912 250 Q HN 0.253 nan 8.270 nan 0.000 0.436 251 N N -0.031 118.725 118.700 0.093 0.000 2.230 251 N HA 0.177 4.917 4.740 -0.000 0.000 0.202 251 N C -0.648 174.938 175.510 0.127 0.000 1.119 251 N CA -0.041 53.068 53.050 0.098 0.000 0.851 251 N CB 0.435 38.980 38.487 0.097 0.000 0.990 251 N HN 0.126 nan 8.380 nan 0.000 0.497 252 L N 1.060 122.366 121.223 0.140 0.000 2.436 252 L HA 0.155 4.495 4.340 -0.000 0.000 0.265 252 L C 1.472 178.386 176.870 0.074 0.000 1.168 252 L CA -0.054 54.867 54.840 0.136 0.000 0.815 252 L CB 0.515 42.617 42.059 0.072 0.000 1.109 252 L HN 0.097 nan 8.230 nan 0.000 0.462 253 T N -1.383 113.210 114.554 0.066 0.000 2.766 253 T HA 0.152 4.502 4.350 -0.000 0.000 0.295 253 T C 1.109 175.813 174.700 0.006 0.000 1.024 253 T CA -0.407 61.713 62.100 0.034 0.000 1.018 253 T CB 0.457 69.344 68.868 0.032 0.000 1.002 253 T HN 0.548 nan 8.240 nan 0.000 0.532 254 K N 0.472 120.870 120.400 -0.003 0.000 2.057 254 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 254 K C 2.466 179.044 176.600 -0.036 0.000 1.049 254 K CA 1.420 57.694 56.287 -0.022 0.000 0.931 254 K CB -0.141 32.347 32.500 -0.019 0.000 0.714 254 K HN 0.567 nan 8.250 nan 0.000 0.440 255 K N 0.999 121.383 120.400 -0.026 0.000 2.057 255 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 255 K C 2.272 178.845 176.600 -0.043 0.000 1.049 255 K CA 1.372 57.639 56.287 -0.034 0.000 0.931 255 K CB -0.032 32.456 32.500 -0.019 0.000 0.714 255 K HN 0.232 nan 8.250 nan 0.000 0.440 256 Q N 0.339 120.122 119.800 -0.028 0.000 2.084 256 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 256 Q C 2.156 178.079 176.000 -0.129 0.000 0.978 256 Q CA 1.330 57.108 55.803 -0.042 0.000 0.844 256 Q CB -0.055 28.695 28.738 0.020 0.000 0.898 256 Q HN 0.243 nan 8.270 nan 0.000 0.426 257 R N 0.469 120.890 120.500 -0.131 0.000 2.081 257 R HA -0.179 4.160 4.340 -0.000 0.000 0.235 257 R C 2.354 178.540 176.300 -0.191 0.000 1.131 257 R CA 1.515 57.495 56.100 -0.200 0.000 0.960 257 R CB -0.199 30.024 30.300 -0.129 0.000 0.856 257 R HN 0.319 nan 8.270 nan 0.000 0.436 258 Q N 0.151 119.871 119.800 -0.133 0.000 2.050 258 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 258 Q C 2.132 178.057 176.000 -0.124 0.000 0.980 258 Q CA 1.949 57.677 55.803 -0.125 0.000 0.840 258 Q CB -0.071 28.610 28.738 -0.095 0.000 0.898 258 Q HN 0.218 nan 8.270 nan 0.000 0.424 259 S N 0.155 115.788 115.700 -0.111 0.000 2.368 259 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 259 S C 1.896 176.446 174.600 -0.084 0.000 1.030 259 S CA 0.952 59.096 58.200 -0.093 0.000 0.999 259 S CB -0.450 62.712 63.200 -0.064 0.000 0.844 259 S HN 0.547 nan 8.310 nan 0.000 0.459 260 L N 1.948 123.081 121.223 -0.150 0.000 2.017 260 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 260 L C 2.524 179.332 176.870 -0.104 0.000 1.073 260 L CA 2.227 56.947 54.840 -0.199 0.000 0.745 260 L CB -1.212 40.569 42.059 -0.464 0.000 0.894 260 L HN 0.427 nan 8.230 nan 0.000 0.432 261 R N 0.240 120.661 120.500 -0.132 0.000 2.083 261 R HA -0.250 4.090 4.340 -0.000 0.000 0.237 261 R C 2.476 178.794 176.300 0.030 0.000 1.137 261 R CA 2.092 58.152 56.100 -0.066 0.000 0.951 261 R CB -0.237 29.891 30.300 -0.287 0.000 0.851 261 R HN 0.356 nan 8.270 nan 0.000 0.434 262 K N 0.116 120.506 120.400 -0.018 0.000 2.026 262 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 262 K C 2.159 178.832 176.600 0.121 0.000 1.048 262 K CA 1.886 58.188 56.287 0.026 0.000 0.929 262 K CB -0.051 32.426 32.500 -0.039 0.000 0.713 262 K HN 0.222 nan 8.250 nan 0.000 0.439 263 M N 0.285 119.966 119.600 0.135 0.000 2.117 263 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 263 M C 2.148 178.541 176.300 0.155 0.000 1.065 263 M CA 1.232 56.642 55.300 0.183 0.000 1.114 263 M CB -0.113 32.578 32.600 0.153 0.000 1.361 263 M HN 0.003 nan 8.290 nan 0.000 0.408 264 V N 0.753 120.781 119.914 0.189 0.000 2.343 264 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 264 V C 2.198 178.432 176.094 0.233 0.000 1.051 264 V CA 1.725 64.169 62.300 0.240 0.000 1.036 264 V CB -0.554 31.510 31.823 0.400 0.000 0.654 264 V HN 0.420 nan 8.190 nan 0.000 0.451 265 I N 0.059 120.797 120.570 0.280 0.000 2.179 265 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 265 I C 2.292 178.496 176.117 0.144 0.000 1.088 265 I CA 1.617 63.054 61.300 0.229 0.000 1.357 265 I CB -0.502 37.614 38.000 0.193 0.000 1.051 265 I HN 0.300 nan 8.210 nan 0.000 0.409 266 D N 0.903 121.384 120.400 0.136 0.000 2.149 266 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 266 D C 2.216 178.556 176.300 0.068 0.000 0.990 266 D CA 1.382 55.445 54.000 0.105 0.000 0.839 266 D CB -0.148 40.735 40.800 0.138 0.000 0.948 266 D HN 0.348 nan 8.370 nan 0.000 0.460 267 I N 0.096 120.707 120.570 0.069 0.000 2.193 267 I HA -0.196 3.974 4.170 -0.000 0.000 0.240 267 I C 2.371 178.516 176.117 0.046 0.000 1.084 267 I CA 0.538 61.858 61.300 0.035 0.000 1.365 267 I CB -0.119 37.895 38.000 0.023 0.000 1.064 267 I HN -0.123 nan 8.210 nan 0.000 0.410 268 V N 1.121 121.081 119.914 0.076 0.000 2.407 268 V HA -0.249 3.870 4.120 -0.000 0.000 0.248 268 V C 2.363 178.514 176.094 0.096 0.000 1.055 268 V CA 1.527 63.886 62.300 0.098 0.000 1.049 268 V CB -0.523 31.363 31.823 0.106 0.000 0.662 268 V HN 0.377 nan 8.190 nan 0.000 0.455 269 L N 0.251 121.519 121.223 0.075 0.000 2.191 269 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 269 L C 2.487 179.378 176.870 0.036 0.000 1.103 269 L CA 1.318 56.189 54.840 0.053 0.000 0.769 269 L CB -0.638 41.447 42.059 0.045 0.000 0.908 269 L HN 0.381 nan 8.230 nan 0.000 0.438 270 A N -0.369 122.464 122.820 0.020 0.000 2.206 270 A HA -0.086 4.234 4.320 -0.000 0.000 0.211 270 A C 2.169 179.719 177.584 -0.055 0.000 1.158 270 A CA 1.316 53.335 52.037 -0.031 0.000 0.761 270 A CB -0.646 18.324 19.000 -0.049 0.000 0.801 270 A HN 0.496 nan 8.150 nan 0.000 0.473 271 T N -2.629 111.950 114.554 0.042 0.000 3.113 271 T HA 0.007 4.357 4.350 -0.000 0.000 0.256 271 T C 0.534 175.328 174.700 0.157 0.000 1.131 271 T CA 0.312 62.490 62.100 0.129 0.000 1.074 271 T CB -0.368 68.630 68.868 0.217 0.000 0.944 271 T HN 0.304 nan 8.240 nan 0.000 0.516 272 D N 1.585 122.044 120.400 0.099 0.000 2.412 272 D HA 0.009 4.649 4.640 -0.000 0.000 0.257 272 D C 1.177 177.541 176.300 0.108 0.000 1.217 272 D CA -0.219 53.843 54.000 0.103 0.000 0.897 272 D CB 0.699 41.536 40.800 0.061 0.000 1.132 272 D HN -0.003 nan 8.370 nan 0.000 0.493 273 M N 2.658 122.354 119.600 0.160 0.000 2.346 273 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 273 M C 1.979 178.372 176.300 0.156 0.000 1.064 273 M CA 0.797 56.211 55.300 0.189 0.000 1.083 273 M CB -1.164 31.545 32.600 0.182 0.000 1.399 273 M HN 0.494 nan 8.290 nan 0.000 0.435 274 S N -0.469 115.296 115.700 0.107 0.000 2.515 274 S HA -0.067 4.402 4.470 -0.000 0.000 0.231 274 S C 1.498 176.144 174.600 0.077 0.000 0.987 274 S CA 0.631 58.883 58.200 0.087 0.000 0.936 274 S CB -0.230 63.006 63.200 0.061 0.000 0.766 274 S HN 0.535 nan 8.310 nan 0.000 0.528 275 K N -0.349 120.090 120.400 0.065 0.000 2.358 275 K HA 0.190 4.510 4.320 -0.000 0.000 0.200 275 K C 1.436 178.038 176.600 0.002 0.000 1.030 275 K CA 0.260 56.559 56.287 0.020 0.000 1.097 275 K CB -0.054 32.436 32.500 -0.016 0.000 0.862 275 K HN 0.504 nan 8.250 nan 0.000 0.534 276 H N 1.650 120.706 119.070 -0.024 0.000 2.289 276 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 276 H C 1.944 177.298 175.328 0.044 0.000 1.091 276 H CA 1.961 58.013 56.048 0.006 0.000 1.274 276 H CB 0.185 30.049 29.762 0.169 0.000 1.364 276 H HN -0.051 nan 8.280 nan 0.000 0.490 277 M N 0.488 120.076 119.600 -0.020 0.000 2.117 277 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 277 M C 1.832 178.074 176.300 -0.097 0.000 1.065 277 M CA 1.252 56.508 55.300 -0.072 0.000 1.114 277 M CB -0.891 31.747 32.600 0.065 0.000 1.361 277 M HN 0.428 nan 8.290 nan 0.000 0.408 278 N N 0.408 119.074 118.700 -0.057 0.000 2.188 278 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 278 N C 1.771 177.234 175.510 -0.078 0.000 1.018 278 N CA 0.836 53.856 53.050 -0.049 0.000 0.858 278 N CB -0.429 38.044 38.487 -0.025 0.000 0.989 278 N HN 0.206 nan 8.380 nan 0.000 0.426 279 L N 0.891 122.043 121.223 -0.118 0.000 2.046 279 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 279 L C 2.037 178.835 176.870 -0.121 0.000 1.077 279 L CA 1.099 55.863 54.840 -0.126 0.000 0.747 279 L CB -0.721 41.224 42.059 -0.191 0.000 0.896 279 L HN 0.075 nan 8.230 nan 0.000 0.432 280 L N -0.439 120.664 121.223 -0.200 0.000 2.093 280 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 280 L C 2.479 179.299 176.870 -0.083 0.000 1.085 280 L CA 1.963 56.707 54.840 -0.160 0.000 0.755 280 L CB -1.089 40.802 42.059 -0.280 0.000 0.904 280 L HN 0.253 nan 8.230 nan 0.000 0.435 281 A N -0.744 122.030 122.820 -0.077 0.000 1.908 281 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 281 A C 2.006 179.571 177.584 -0.032 0.000 1.181 281 A CA 1.976 53.989 52.037 -0.040 0.000 0.627 281 A CB -0.783 18.199 19.000 -0.030 0.000 0.818 281 A HN 0.549 nan 8.150 nan 0.000 0.445 282 D N -0.620 119.758 120.400 -0.036 0.000 2.183 282 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 282 D C 1.837 178.123 176.300 -0.023 0.000 0.969 282 D CA 1.060 55.044 54.000 -0.027 0.000 0.842 282 D CB -0.267 40.517 40.800 -0.027 0.000 0.957 282 D HN 0.364 nan 8.370 nan 0.000 0.484 283 L N 1.429 122.639 121.223 -0.021 0.000 2.056 283 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 283 L C 1.984 178.841 176.870 -0.021 0.000 1.078 283 L CA 1.697 56.531 54.840 -0.009 0.000 0.749 283 L CB -0.222 41.848 42.059 0.018 0.000 0.901 283 L HN -0.184 nan 8.230 nan 0.000 0.433 284 K N -1.325 119.062 120.400 -0.021 0.000 2.057 284 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 284 K C 1.920 178.505 176.600 -0.026 0.000 1.049 284 K CA 1.857 58.131 56.287 -0.021 0.000 0.931 284 K CB -0.389 32.102 32.500 -0.014 0.000 0.714 284 K HN 0.364 nan 8.250 nan 0.000 0.440 285 T N 1.713 116.253 114.554 -0.024 0.000 2.746 285 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 285 T C 1.717 176.399 174.700 -0.030 0.000 1.039 285 T CA 1.409 63.495 62.100 -0.023 0.000 1.142 285 T CB -0.108 68.748 68.868 -0.019 0.000 0.866 285 T HN 0.272 nan 8.240 nan 0.000 0.444 286 M N 0.808 120.388 119.600 -0.034 0.000 2.117 286 M HA -0.105 4.375 4.480 -0.000 0.000 0.262 286 M C 2.134 178.399 176.300 -0.057 0.000 1.065 286 M CA 1.530 56.804 55.300 -0.043 0.000 1.114 286 M CB -0.268 32.305 32.600 -0.044 0.000 1.361 286 M HN 0.073 nan 8.290 nan 0.000 0.408 287 V N 0.690 120.567 119.914 -0.062 0.000 2.343 287 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 287 V C 2.240 178.297 176.094 -0.061 0.000 1.051 287 V CA 2.241 64.496 62.300 -0.074 0.000 1.036 287 V CB -0.866 30.913 31.823 -0.073 0.000 0.654 287 V HN 0.552 nan 8.190 nan 0.000 0.451 288 E N 0.918 121.090 120.200 -0.047 0.000 2.204 288 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 288 E C 1.739 178.315 176.600 -0.040 0.000 0.989 288 E CA 1.535 57.911 56.400 -0.040 0.000 0.824 288 E CB -0.166 29.516 29.700 -0.030 0.000 0.756 288 E HN 0.724 nan 8.360 nan 0.000 0.477 289 T N -2.520 112.010 114.554 -0.041 0.000 3.228 289 T HA 0.244 4.594 4.350 -0.000 0.000 0.278 289 T C 0.373 175.045 174.700 -0.045 0.000 1.014 289 T CA -0.639 61.438 62.100 -0.038 0.000 0.904 289 T CB -0.115 68.735 68.868 -0.031 0.000 1.110 289 T HN -0.013 nan 8.240 nan 0.000 0.541 290 K N 1.989 122.355 120.400 -0.056 0.000 2.485 290 K HA 0.136 4.456 4.320 -0.000 0.000 0.277 290 K C -0.543 176.021 176.600 -0.061 0.000 0.990 290 K CA 0.249 56.496 56.287 -0.066 0.000 0.994 290 K CB 0.387 32.837 32.500 -0.082 0.000 0.906 290 K HN 0.271 nan 8.250 nan 0.000 0.488 291 K N 3.009 123.370 120.400 -0.064 0.000 2.427 291 K HA 0.305 4.625 4.320 -0.000 0.000 0.252 291 K C -0.976 175.585 176.600 -0.066 0.000 0.931 291 K CA -1.007 55.245 56.287 -0.058 0.000 0.793 291 K CB 2.063 34.533 32.500 -0.049 0.000 1.211 291 K HN 0.475 nan 8.250 nan 0.000 0.426 292 V N -1.332 118.546 119.914 -0.060 0.000 3.019 292 V HA 0.603 4.723 4.120 -0.000 0.000 0.317 292 V C 0.334 176.395 176.094 -0.055 0.000 1.094 292 V CA -0.716 61.545 62.300 -0.064 0.000 1.000 292 V CB 1.456 33.243 31.823 -0.059 0.000 1.060 292 V HN 0.932 nan 8.190 nan 0.000 0.443 293 T N -0.613 113.906 114.554 -0.057 0.000 2.814 293 T HA 0.282 4.632 4.350 -0.000 0.000 0.284 293 T C 1.163 175.838 174.700 -0.040 0.000 0.998 293 T CA 0.346 62.416 62.100 -0.049 0.000 0.935 293 T CB 0.765 69.601 68.868 -0.053 0.000 1.167 293 T HN 0.779 nan 8.240 nan 0.000 0.545 294 S N 0.122 115.801 115.700 -0.035 0.000 2.442 294 S HA -0.072 4.397 4.470 -0.000 0.000 0.236 294 S C 2.034 176.616 174.600 -0.028 0.000 1.007 294 S CA 1.154 59.336 58.200 -0.029 0.000 0.965 294 S CB -0.565 62.620 63.200 -0.025 0.000 0.773 294 S HN 0.788 nan 8.310 nan 0.000 0.504 295 S N -0.293 115.387 115.700 -0.033 0.000 2.524 295 S HA 0.302 4.772 4.470 -0.000 0.000 0.216 295 S C 1.422 176.002 174.600 -0.034 0.000 0.987 295 S CA 0.920 59.101 58.200 -0.031 0.000 0.909 295 S CB -0.154 63.027 63.200 -0.033 0.000 0.781 295 S HN 0.729 nan 8.310 nan 0.000 0.521 296 G N 0.237 109.013 108.800 -0.039 0.000 2.176 296 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.232 296 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.232 296 G C 0.088 174.955 174.900 -0.054 0.000 0.986 296 G CA 0.107 45.183 45.100 -0.041 0.000 0.643 296 G HN 0.531 nan 8.290 nan 0.000 0.522 297 V N 1.672 121.549 119.914 -0.061 0.000 2.775 297 V HA 0.539 4.659 4.120 -0.000 0.000 0.299 297 V C 1.216 177.252 176.094 -0.097 0.000 1.062 297 V CA -0.430 61.823 62.300 -0.079 0.000 1.063 297 V CB 1.545 33.321 31.823 -0.079 0.000 0.994 297 V HN 0.505 nan 8.190 nan 0.000 0.483 298 L N 4.707 125.856 121.223 -0.123 0.000 2.525 298 L HA 0.172 4.512 4.340 -0.000 0.000 0.278 298 L C -0.245 176.540 176.870 -0.142 0.000 1.218 298 L CA 0.774 55.532 54.840 -0.137 0.000 0.878 298 L CB 0.097 42.054 42.059 -0.169 0.000 1.127 298 L HN 0.625 nan 8.230 nan 0.000 0.492 299 L N 6.753 127.906 121.223 -0.117 0.000 2.280 299 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 299 L C -1.315 175.493 176.870 -0.103 0.000 1.023 299 L CA -0.473 54.304 54.840 -0.105 0.000 0.819 299 L CB 0.494 42.508 42.059 -0.076 0.000 1.212 299 L HN 0.603 nan 8.230 nan 0.000 0.420 300 L N 5.136 126.288 121.223 -0.118 0.000 2.377 300 L HA 0.352 4.692 4.340 -0.000 0.000 0.270 300 L C -0.562 176.272 176.870 -0.061 0.000 0.991 300 L CA -0.556 54.228 54.840 -0.093 0.000 0.851 300 L CB 1.598 43.580 42.059 -0.128 0.000 1.218 300 L HN 0.593 nan 8.230 nan 0.000 0.420 301 D N 0.583 120.964 120.400 -0.032 0.000 2.501 301 D HA 0.097 4.736 4.640 -0.000 0.000 0.226 301 D C -0.175 176.136 176.300 0.017 0.000 1.198 301 D CA -0.305 53.689 54.000 -0.011 0.000 0.830 301 D CB 0.270 41.061 40.800 -0.014 0.000 1.014 301 D HN 0.469 nan 8.370 nan 0.000 0.496 302 N N -0.982 117.737 118.700 0.031 0.000 2.484 302 N HA 0.015 4.755 4.740 -0.000 0.000 0.269 302 N C -0.263 175.308 175.510 0.102 0.000 1.237 302 N CA -0.697 52.395 53.050 0.069 0.000 0.838 302 N CB 0.850 39.368 38.487 0.052 0.000 1.593 302 N HN -0.144 nan 8.380 nan 0.000 0.485 303 Y N 1.655 121.973 120.300 0.031 0.000 2.128 303 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 303 Y C 2.696 178.625 175.900 0.048 0.000 1.154 303 Y CA 2.634 60.761 58.100 0.044 0.000 1.149 303 Y CB -0.397 38.084 38.460 0.034 0.000 0.976 303 Y HN 0.741 nan 8.280 nan 0.000 0.505 304 S N -0.156 115.556 115.700 0.021 0.000 2.368 304 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 304 S C 1.803 176.341 174.600 -0.104 0.000 1.044 304 S CA 2.092 60.260 58.200 -0.054 0.000 1.062 304 S CB -0.571 62.644 63.200 0.026 0.000 0.931 304 S HN 0.631 nan 8.310 nan 0.000 0.440 305 D N 0.428 120.796 120.400 -0.053 0.000 2.144 305 D HA -0.004 4.636 4.640 -0.000 0.000 0.200 305 D C 2.348 178.632 176.300 -0.028 0.000 0.978 305 D CA 0.837 54.815 54.000 -0.038 0.000 0.833 305 D CB -0.290 40.496 40.800 -0.023 0.000 0.961 305 D HN 0.455 nan 8.370 nan 0.000 0.470 306 R N 0.079 120.558 120.500 -0.036 0.000 2.073 306 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 306 R C 2.262 178.564 176.300 0.003 0.000 1.134 306 R CA 0.641 56.788 56.100 0.079 0.000 0.952 306 R CB -0.343 30.024 30.300 0.112 0.000 0.850 306 R HN 0.116 nan 8.270 nan 0.000 0.433 307 I N 1.366 121.745 120.570 -0.318 0.000 2.394 307 I HA -0.236 3.933 4.170 -0.000 0.000 0.251 307 I C 2.416 178.441 176.117 -0.153 0.000 1.136 307 I CA 1.424 62.514 61.300 -0.349 0.000 1.425 307 I CB -0.311 37.258 38.000 -0.719 0.000 1.079 307 I HN 0.179 nan 8.210 nan 0.000 0.425 308 Q N -0.267 119.466 119.800 -0.112 0.000 2.084 308 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 308 Q C 2.215 178.234 176.000 0.032 0.000 0.978 308 Q CA 2.290 58.069 55.803 -0.039 0.000 0.844 308 Q CB -0.024 28.697 28.738 -0.030 0.000 0.898 308 Q HN 0.415 nan 8.270 nan 0.000 0.426 309 V N 1.016 120.986 119.914 0.093 0.000 2.358 309 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 309 V C 2.302 178.510 176.094 0.191 0.000 1.047 309 V CA 1.440 63.873 62.300 0.223 0.000 1.035 309 V CB -0.453 31.568 31.823 0.329 0.000 0.658 309 V HN 0.389 nan 8.190 nan 0.000 0.452 310 L N -0.676 120.565 121.223 0.029 0.000 2.093 310 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 310 L C 2.662 179.487 176.870 -0.076 0.000 1.085 310 L CA 1.508 56.276 54.840 -0.121 0.000 0.755 310 L CB -0.597 41.317 42.059 -0.241 0.000 0.904 310 L HN 0.370 nan 8.230 nan 0.000 0.435 311 Q N -0.201 119.571 119.800 -0.046 0.000 2.050 311 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 311 Q C 2.029 178.010 176.000 -0.030 0.000 0.980 311 Q CA 1.404 57.182 55.803 -0.041 0.000 0.840 311 Q CB -0.139 28.573 28.738 -0.043 0.000 0.898 311 Q HN 0.489 nan 8.270 nan 0.000 0.424 312 N N 0.340 119.042 118.700 0.004 0.000 2.244 312 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 312 N C 1.697 177.077 175.510 -0.216 0.000 1.016 312 N CA 0.872 53.928 53.050 0.010 0.000 0.866 312 N CB -0.082 38.487 38.487 0.136 0.000 0.980 312 N HN 0.292 nan 8.380 nan 0.000 0.430 313 M N 0.681 120.120 119.600 -0.268 0.000 2.067 313 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 313 M C 1.783 177.833 176.300 -0.417 0.000 1.069 313 M CA 1.393 56.325 55.300 -0.613 0.000 1.117 313 M CB 0.038 32.471 32.600 -0.277 0.000 1.334 313 M HN -0.153 nan 8.290 nan 0.000 0.407 314 V N -0.170 119.611 119.914 -0.222 0.000 2.515 314 V HA -0.265 3.854 4.120 -0.000 0.000 0.250 314 V C 2.336 178.346 176.094 -0.140 0.000 1.058 314 V CA 2.190 64.383 62.300 -0.178 0.000 1.064 314 V CB -1.249 30.493 31.823 -0.135 0.000 0.675 314 V HN 0.606 nan 8.190 nan 0.000 0.461 315 H N -0.475 118.475 119.070 -0.201 0.000 2.353 315 H HA -0.168 4.388 4.556 0.000 0.000 0.300 315 H C 2.248 177.476 175.328 -0.168 0.000 1.090 315 H CA 2.159 58.130 56.048 -0.128 0.000 1.327 315 H CB -0.567 29.150 29.762 -0.074 0.000 1.383 315 H HN 0.398 nan 8.280 nan 0.000 0.508 316 C N 0.322 119.384 119.300 -0.397 0.000 2.429 316 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 316 C C 3.098 178.022 174.990 -0.110 0.000 1.262 316 C CA 1.016 59.666 59.018 -0.613 0.000 1.733 316 C CB -1.335 25.579 27.740 -1.377 0.000 2.010 316 C HN 0.781 nan 8.230 nan 0.000 0.483 317 A N 0.231 122.977 122.820 -0.123 0.000 1.902 317 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 317 A C 1.859 179.401 177.584 -0.069 0.000 1.181 317 A CA 2.263 54.295 52.037 -0.007 0.000 0.623 317 A CB -0.693 18.243 19.000 -0.106 0.000 0.818 317 A HN 0.560 nan 8.150 nan 0.000 0.443 318 D N -0.408 119.925 120.400 -0.113 0.000 2.178 318 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 318 D C 1.100 177.450 176.300 0.082 0.000 0.980 318 D CA 0.853 54.836 54.000 -0.030 0.000 0.842 318 D CB -0.109 40.692 40.800 0.001 0.000 0.948 318 D HN 0.391 nan 8.370 nan 0.000 0.472 319 L N 0.315 121.563 121.223 0.041 0.000 2.984 319 L HA 0.210 4.550 4.340 -0.000 0.000 0.246 319 L C 1.316 178.328 176.870 0.235 0.000 1.268 319 L CA -0.069 54.846 54.840 0.125 0.000 1.054 319 L CB 0.262 42.304 42.059 -0.028 0.000 1.393 319 L HN 0.008 nan 8.230 nan 0.000 0.532 320 S N -3.178 112.622 115.700 0.168 0.000 2.548 320 S HA -0.003 4.466 4.470 -0.000 0.000 0.215 320 S C 1.234 175.772 174.600 -0.103 0.000 0.976 320 S CA -0.121 58.154 58.200 0.124 0.000 0.908 320 S CB -0.259 63.048 63.200 0.177 0.000 0.781 320 S HN 0.505 nan 8.310 nan 0.000 0.519 321 N N 3.025 121.662 118.700 -0.106 0.000 2.060 321 N HA -0.087 4.653 4.740 -0.000 0.000 0.195 321 N C -1.317 174.029 175.510 -0.274 0.000 1.028 321 N CA 1.638 54.635 53.050 -0.088 0.000 0.861 321 N CB -0.964 37.586 38.487 0.105 0.000 1.029 321 N HN 0.424 nan 8.380 nan 0.000 0.428 322 P HA -0.066 nan 4.420 nan 0.000 0.230 322 P C 0.939 177.889 177.300 -0.582 0.000 1.158 322 P CA 1.168 63.568 63.100 -1.168 0.000 0.769 322 P CB -0.047 31.261 31.700 -0.654 0.000 0.807 323 T N -5.304 109.026 114.554 -0.372 0.000 3.086 323 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 323 T C 0.826 175.539 174.700 0.021 0.000 1.074 323 T CA -0.096 61.853 62.100 -0.252 0.000 0.988 323 T CB -0.208 68.354 68.868 -0.509 0.000 0.988 323 T HN -0.155 nan 8.240 nan 0.000 0.530 324 K N 2.075 122.462 120.400 -0.021 0.000 2.090 324 K HA 0.465 4.785 4.320 -0.000 0.000 0.249 324 K C -2.805 173.854 176.600 0.098 0.000 0.995 324 K CA -2.766 53.540 56.287 0.033 0.000 0.914 324 K CB 0.349 32.847 32.500 -0.004 0.000 1.057 324 K HN 0.026 nan 8.250 nan 0.000 0.462 325 P HA -0.082 nan 4.420 nan 0.000 0.265 325 P C 0.946 178.304 177.300 0.098 0.000 1.187 325 P CA -0.011 63.139 63.100 0.084 0.000 0.766 325 P CB 0.392 32.137 31.700 0.075 0.000 0.820 326 L N 3.595 124.837 121.223 0.032 0.000 2.051 326 L HA -0.270 4.070 4.340 -0.000 0.000 0.214 326 L C 2.266 179.092 176.870 -0.072 0.000 1.076 326 L CA 1.962 56.778 54.840 -0.040 0.000 0.758 326 L CB -1.096 40.774 42.059 -0.315 0.000 0.890 326 L HN 0.463 nan 8.230 nan 0.000 0.433 327 Q N -0.692 119.063 119.800 -0.076 0.000 2.170 327 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 327 Q C 2.114 178.097 176.000 -0.029 0.000 0.976 327 Q CA 2.050 57.798 55.803 -0.091 0.000 0.858 327 Q CB -0.788 27.900 28.738 -0.083 0.000 0.907 327 Q HN 0.607 nan 8.270 nan 0.000 0.433 328 L N -0.461 120.817 121.223 0.093 0.000 2.068 328 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 328 L C 2.642 179.711 176.870 0.332 0.000 1.076 328 L CA 1.079 56.042 54.840 0.206 0.000 0.753 328 L CB -0.732 41.494 42.059 0.278 0.000 0.910 328 L HN 0.097 nan 8.230 nan 0.000 0.439 329 Y N 1.582 122.018 120.300 0.225 0.000 2.114 329 Y HA -0.266 4.284 4.550 -0.000 0.000 0.282 329 Y C 2.690 178.743 175.900 0.254 0.000 1.165 329 Y CA 1.494 59.781 58.100 0.312 0.000 1.148 329 Y CB -0.466 38.134 38.460 0.232 0.000 0.972 329 Y HN 0.028 nan 8.280 nan 0.000 0.504 330 R N -0.412 120.099 120.500 0.017 0.000 2.096 330 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 330 R C 2.267 178.513 176.300 -0.090 0.000 1.127 330 R CA 1.553 57.587 56.100 -0.110 0.000 0.968 330 R CB -0.348 29.838 30.300 -0.190 0.000 0.861 330 R HN 0.358 nan 8.270 nan 0.000 0.440 331 Q N 0.081 119.775 119.800 -0.177 0.000 2.119 331 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 331 Q C 1.545 177.391 176.000 -0.258 0.000 0.972 331 Q CA 1.665 57.218 55.803 -0.418 0.000 0.847 331 Q CB -0.278 27.893 28.738 -0.945 0.000 0.903 331 Q HN 0.380 nan 8.270 nan 0.000 0.433 332 W N -0.158 121.215 121.300 0.121 0.000 2.358 332 W HA -0.112 4.548 4.660 0.000 0.000 0.303 332 W C 2.216 178.807 176.519 0.120 0.000 1.208 332 W CA 1.345 58.840 57.345 0.250 0.000 1.274 332 W CB -0.324 29.366 29.460 0.383 0.000 1.138 332 W HN 0.102 nan 8.180 nan 0.000 0.515 333 T N -0.088 114.617 114.554 0.253 0.000 2.777 333 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 333 T C 1.059 175.714 174.700 -0.075 0.000 1.040 333 T CA 1.682 63.796 62.100 0.024 0.000 1.141 333 T CB -0.474 68.361 68.868 -0.053 0.000 0.868 333 T HN 0.027 nan 8.240 nan 0.000 0.444 334 D N 1.019 121.385 120.400 -0.058 0.000 2.123 334 D HA -0.048 4.592 4.640 -0.000 0.000 0.196 334 D C 2.380 178.611 176.300 -0.115 0.000 0.992 334 D CA 0.994 54.937 54.000 -0.095 0.000 0.833 334 D CB -0.194 40.540 40.800 -0.110 0.000 0.954 334 D HN 0.331 nan 8.370 nan 0.000 0.455 335 R N 0.138 120.602 120.500 -0.061 0.000 2.066 335 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 335 R C 2.525 178.764 176.300 -0.102 0.000 1.131 335 R CA 0.483 56.572 56.100 -0.018 0.000 0.955 335 R CB -0.282 30.091 30.300 0.122 0.000 0.851 335 R HN 0.188 nan 8.270 nan 0.000 0.432 336 I N 0.410 120.847 120.570 -0.221 0.000 2.394 336 I HA -0.236 3.933 4.170 -0.000 0.000 0.251 336 I C 1.723 177.291 176.117 -0.914 0.000 1.136 336 I CA 0.894 61.736 61.300 -0.764 0.000 1.425 336 I CB 0.176 37.417 38.000 -1.264 0.000 1.079 336 I HN 0.190 nan 8.210 nan 0.000 0.425 337 M N -0.096 119.127 119.600 -0.627 0.000 2.175 337 M HA -0.211 4.269 4.480 -0.000 0.000 0.264 337 M C 2.102 177.992 176.300 -0.683 0.000 1.063 337 M CA 1.532 56.396 55.300 -0.727 0.000 1.119 337 M CB -1.322 30.907 32.600 -0.617 0.000 1.377 337 M HN 0.319 nan 8.290 nan 0.000 0.415 338 E N 0.365 120.366 120.200 -0.333 0.000 2.077 338 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 338 E C 1.953 178.519 176.600 -0.057 0.000 0.989 338 E CA 1.370 57.708 56.400 -0.104 0.000 0.800 338 E CB 0.032 29.706 29.700 -0.044 0.000 0.746 338 E HN 0.573 nan 8.360 nan 0.000 0.452 339 E N -0.733 119.390 120.200 -0.128 0.000 2.072 339 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 339 E C 1.809 178.459 176.600 0.084 0.000 0.985 339 E CA 0.955 57.335 56.400 -0.033 0.000 0.801 339 E CB -0.077 29.581 29.700 -0.070 0.000 0.750 339 E HN 0.257 nan 8.360 nan 0.000 0.452 340 F N 0.167 120.022 119.950 -0.159 0.000 2.102 340 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 340 F C 2.124 177.928 175.800 0.008 0.000 1.105 340 F CA 0.828 58.743 58.000 -0.141 0.000 1.239 340 F CB -0.996 37.840 39.000 -0.273 0.000 0.991 340 F HN 0.113 nan 8.300 nan 0.000 0.474 341 F N 0.480 120.516 119.950 0.142 0.000 2.171 341 F HA -0.146 4.380 4.527 -0.000 0.000 0.300 341 F C 2.435 178.242 175.800 0.011 0.000 1.090 341 F CA 0.918 58.942 58.000 0.040 0.000 1.293 341 F CB -1.271 37.728 39.000 -0.001 0.000 1.013 341 F HN -0.039 nan 8.300 nan 0.000 0.486 342 R N -0.163 120.459 120.500 0.204 0.000 2.092 342 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 342 R C 2.165 178.489 176.300 0.040 0.000 1.119 342 R CA 1.320 57.479 56.100 0.098 0.000 0.970 342 R CB -0.561 29.780 30.300 0.068 0.000 0.864 342 R HN 0.384 nan 8.270 nan 0.000 0.440 343 Q N 0.168 119.981 119.800 0.023 0.000 2.119 343 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 343 Q C 1.996 177.992 176.000 -0.007 0.000 0.972 343 Q CA 1.674 57.411 55.803 -0.111 0.000 0.847 343 Q CB -0.153 28.512 28.738 -0.122 0.000 0.903 343 Q HN 0.405 nan 8.270 nan 0.000 0.433 344 G N 0.492 109.338 108.800 0.077 0.000 2.422 344 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 344 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 344 G C 0.925 175.873 174.900 0.081 0.000 1.146 344 G CA 0.972 46.128 45.100 0.094 0.000 0.769 344 G HN 0.371 nan 8.290 nan 0.000 0.547 345 D N 0.408 120.848 120.400 0.066 0.000 2.144 345 D HA -0.028 4.612 4.640 -0.000 0.000 0.200 345 D C 2.678 179.027 176.300 0.082 0.000 0.978 345 D CA 0.539 54.573 54.000 0.057 0.000 0.833 345 D CB -0.152 40.672 40.800 0.041 0.000 0.961 345 D HN 0.274 nan 8.370 nan 0.000 0.470 346 R N 0.543 121.098 120.500 0.091 0.000 2.090 346 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 346 R C 2.159 178.600 176.300 0.235 0.000 1.110 346 R CA 0.805 56.998 56.100 0.154 0.000 0.973 346 R CB -0.027 30.354 30.300 0.134 0.000 0.869 346 R HN 0.294 nan 8.270 nan 0.000 0.440 347 E N 0.251 120.603 120.200 0.253 0.000 2.072 347 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 347 E C 2.067 178.742 176.600 0.126 0.000 0.985 347 E CA 0.741 57.279 56.400 0.231 0.000 0.801 347 E CB -0.042 29.787 29.700 0.215 0.000 0.750 347 E HN 0.205 nan 8.360 nan 0.000 0.452 348 R N 1.283 121.846 120.500 0.105 0.000 2.073 348 R HA -0.180 4.159 4.340 -0.000 0.000 0.234 348 R C 2.216 178.557 176.300 0.069 0.000 1.134 348 R CA 1.583 57.731 56.100 0.079 0.000 0.952 348 R CB -0.038 30.311 30.300 0.083 0.000 0.850 348 R HN 0.127 nan 8.270 nan 0.000 0.433 349 E N 0.162 120.409 120.200 0.077 0.000 2.153 349 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 349 E C 1.571 178.204 176.600 0.055 0.000 0.988 349 E CA 1.040 57.478 56.400 0.064 0.000 0.811 349 E CB 0.168 29.910 29.700 0.070 0.000 0.746 349 E HN 0.285 nan 8.360 nan 0.000 0.466 350 R N -1.125 119.414 120.500 0.065 0.000 2.310 350 R HA 0.099 4.439 4.340 -0.000 0.000 0.202 350 R C 1.045 177.359 176.300 0.023 0.000 0.933 350 R CA 0.493 56.617 56.100 0.040 0.000 1.054 350 R CB 0.505 30.827 30.300 0.036 0.000 0.985 350 R HN 0.273 nan 8.270 nan 0.000 0.489 351 G N 1.294 110.112 108.800 0.030 0.000 2.160 351 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 351 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 351 G C 0.102 175.012 174.900 0.015 0.000 1.008 351 G CA 0.195 45.307 45.100 0.020 0.000 0.724 351 G HN 0.180 nan 8.290 nan 0.000 0.514 352 M N 0.014 119.628 119.600 0.024 0.000 2.359 352 M HA 0.391 4.871 4.480 -0.000 0.000 0.322 352 M C 0.671 176.989 176.300 0.030 0.000 1.166 352 M CA -0.529 54.781 55.300 0.017 0.000 1.067 352 M CB 1.025 33.633 32.600 0.015 0.000 1.523 352 M HN 0.263 nan 8.290 nan 0.000 0.467 353 E N 2.024 122.236 120.200 0.020 0.000 2.376 353 E HA 0.153 4.503 4.350 -0.000 0.000 0.266 353 E C -1.112 175.510 176.600 0.037 0.000 1.009 353 E CA -0.227 56.186 56.400 0.022 0.000 0.902 353 E CB 0.579 30.286 29.700 0.011 0.000 0.972 353 E HN 0.472 nan 8.360 nan 0.000 0.439 354 I N 3.648 124.242 120.570 0.039 0.000 2.496 354 I HA -0.013 4.157 4.170 -0.000 0.000 0.285 354 I C 0.682 176.811 176.117 0.020 0.000 1.080 354 I CA -0.169 61.159 61.300 0.046 0.000 1.404 354 I CB 1.148 39.177 38.000 0.050 0.000 1.403 354 I HN 0.468 nan 8.210 nan 0.000 0.539 355 S N 7.018 122.723 115.700 0.009 0.000 2.576 355 S HA 0.128 4.598 4.470 -0.000 0.000 0.272 355 S C -2.143 172.402 174.600 -0.091 0.000 1.352 355 S CA -0.774 57.398 58.200 -0.048 0.000 1.021 355 S CB 0.138 63.289 63.200 -0.082 0.000 0.887 355 S HN 0.417 nan 8.310 nan 0.000 0.542 356 P HA 0.095 nan 4.420 nan 0.000 0.264 356 P C 0.315 177.495 177.300 -0.199 0.000 1.183 356 P CA 0.544 63.570 63.100 -0.123 0.000 0.763 356 P CB 0.076 31.703 31.700 -0.122 0.000 0.807 357 M N -0.307 119.242 119.600 -0.085 0.000 2.907 357 M HA -0.258 4.222 4.480 -0.000 0.000 0.186 357 M C 0.152 176.487 176.300 0.058 0.000 0.631 357 M CA 0.667 55.952 55.300 -0.025 0.000 0.700 357 M CB -2.537 30.005 32.600 -0.097 0.000 2.523 357 M HN 0.356 nan 8.290 nan 0.000 0.323 358 C N -0.019 119.305 119.300 0.041 0.000 2.906 358 C HA 0.190 4.650 4.460 -0.000 0.000 0.274 358 C C 0.910 176.064 174.990 0.273 0.000 1.257 358 C CA -0.192 58.934 59.018 0.181 0.000 1.695 358 C CB -0.416 27.337 27.740 0.021 0.000 1.958 358 C HN 0.426 nan 8.230 nan 0.000 0.619 359 D N 1.704 122.212 120.400 0.180 0.000 2.428 359 D HA 0.095 4.735 4.640 -0.000 0.000 0.221 359 D C 1.278 177.482 176.300 -0.160 0.000 1.123 359 D CA -0.041 53.976 54.000 0.029 0.000 0.869 359 D CB 0.652 41.476 40.800 0.041 0.000 1.032 359 D HN 0.495 nan 8.370 nan 0.000 0.506 360 K N 2.850 122.885 120.400 -0.609 0.000 2.442 360 K HA -0.137 4.183 4.320 -0.000 0.000 0.198 360 K C 0.632 176.843 176.600 -0.647 0.000 1.044 360 K CA 0.961 56.530 56.287 -1.196 0.000 0.948 360 K CB 0.014 31.657 32.500 -1.429 0.000 0.762 360 K HN 0.398 nan 8.250 nan 0.000 0.472 361 H N 0.202 119.139 119.070 -0.222 0.000 2.562 361 H HA 0.084 4.640 4.556 -0.000 0.000 0.267 361 H C 0.152 175.436 175.328 -0.073 0.000 0.959 361 H CA 0.518 56.491 56.048 -0.125 0.000 1.204 361 H CB 0.339 30.051 29.762 -0.084 0.000 1.430 361 H HN 0.312 nan 8.280 nan 0.000 0.545 362 N N 0.627 119.349 118.700 0.036 0.000 2.672 362 N HA 0.308 5.047 4.740 -0.000 0.000 0.295 362 N C -1.300 174.240 175.510 0.051 0.000 1.924 362 N CA -0.123 52.954 53.050 0.044 0.000 0.851 362 N CB 0.394 38.911 38.487 0.050 0.000 1.281 362 N HN 0.124 nan 8.380 nan 0.000 0.494 363 A N -0.085 122.767 122.820 0.053 0.000 2.312 363 A HA 0.753 5.073 4.320 -0.000 0.000 0.328 363 A C -0.306 177.348 177.584 0.116 0.000 1.158 363 A CA -0.519 51.598 52.037 0.134 0.000 0.821 363 A CB 1.003 20.161 19.000 0.264 0.000 1.170 363 A HN 0.281 nan 8.150 nan 0.000 0.490 364 S N 1.734 117.505 115.700 0.119 0.000 2.204 364 S HA 0.206 4.676 4.470 -0.000 0.000 0.147 364 S C 0.954 175.612 174.600 0.096 0.000 1.711 364 S CA -0.487 57.769 58.200 0.093 0.000 1.274 364 S CB 0.767 64.008 63.200 0.069 0.000 1.257 364 S HN 0.521 nan 8.310 nan 0.000 0.404 365 V N 1.908 121.892 119.914 0.117 0.000 2.282 365 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 365 V C 2.224 178.351 176.094 0.056 0.000 1.057 365 V CA 2.075 64.426 62.300 0.085 0.000 1.032 365 V CB -0.469 31.420 31.823 0.111 0.000 0.645 365 V HN 0.550 nan 8.190 nan 0.000 0.447 366 E N 0.150 120.422 120.200 0.120 0.000 2.051 366 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 366 E C 2.230 178.885 176.600 0.091 0.000 0.991 366 E CA 1.221 57.725 56.400 0.173 0.000 0.799 366 E CB -0.310 29.504 29.700 0.191 0.000 0.748 366 E HN 0.552 nan 8.360 nan 0.000 0.449 367 K N 0.238 120.686 120.400 0.081 0.000 2.097 367 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 367 K C 2.296 178.942 176.600 0.077 0.000 1.049 367 K CA 1.252 57.586 56.287 0.079 0.000 0.933 367 K CB -0.089 32.452 32.500 0.069 0.000 0.717 367 K HN -0.040 nan 8.250 nan 0.000 0.442 368 S N 0.942 116.675 115.700 0.055 0.000 2.383 368 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 368 S C 1.857 176.503 174.600 0.075 0.000 1.026 368 S CA 0.994 59.227 58.200 0.056 0.000 0.981 368 S CB -0.064 63.155 63.200 0.031 0.000 0.818 368 S HN 0.256 nan 8.310 nan 0.000 0.472 369 Q N 0.721 120.508 119.800 -0.022 0.000 2.079 369 Q HA 0.025 4.365 4.340 -0.000 0.000 0.200 369 Q C 2.433 178.507 176.000 0.124 0.000 0.974 369 Q CA 0.902 56.685 55.803 -0.033 0.000 0.840 369 Q CB -0.816 27.548 28.738 -0.624 0.000 0.898 369 Q HN 0.428 nan 8.270 nan 0.000 0.430 370 V N 0.439 120.416 119.914 0.105 0.000 2.343 370 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 370 V C 2.296 178.510 176.094 0.199 0.000 1.051 370 V CA 1.942 64.339 62.300 0.160 0.000 1.036 370 V CB -1.195 30.715 31.823 0.145 0.000 0.654 370 V HN 0.426 nan 8.190 nan 0.000 0.451 371 G N -0.772 108.166 108.800 0.231 0.000 2.418 371 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 371 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 371 G C 1.536 176.675 174.900 0.399 0.000 1.158 371 G CA 0.936 46.241 45.100 0.342 0.000 0.771 371 G HN 0.460 nan 8.290 nan 0.000 0.545 372 F N 1.622 121.660 119.950 0.147 0.000 2.095 372 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 372 F C 2.421 178.309 175.800 0.146 0.000 1.104 372 F CA 1.036 59.110 58.000 0.124 0.000 1.232 372 F CB -0.324 38.723 39.000 0.080 0.000 0.987 372 F HN 0.121 nan 8.300 nan 0.000 0.475 373 I N 0.013 120.616 120.570 0.054 0.000 2.202 373 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 373 I C 2.086 178.215 176.117 0.019 0.000 1.091 373 I CA 1.536 62.804 61.300 -0.053 0.000 1.368 373 I CB -0.639 37.402 38.000 0.069 0.000 1.058 373 I HN 0.033 nan 8.210 nan 0.000 0.410 374 D N 0.257 120.687 120.400 0.049 0.000 2.117 374 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 374 D C 1.941 178.142 176.300 -0.165 0.000 0.987 374 D CA 1.794 55.742 54.000 -0.088 0.000 0.829 374 D CB -0.232 40.464 40.800 -0.172 0.000 0.961 374 D HN 0.401 nan 8.370 nan 0.000 0.460 375 Y N -0.683 119.653 120.300 0.060 0.000 2.497 375 Y HA 0.278 4.828 4.550 -0.000 0.000 0.265 375 Y C 2.050 177.997 175.900 0.078 0.000 1.111 375 Y CA 0.147 58.294 58.100 0.078 0.000 1.288 375 Y CB 0.524 39.036 38.460 0.086 0.000 1.082 375 Y HN -0.061 nan 8.280 nan 0.000 0.536 376 I N -2.602 118.039 120.570 0.119 0.000 3.623 376 I HA -0.056 4.114 4.170 -0.000 0.000 0.253 376 I C 1.722 177.790 176.117 -0.080 0.000 1.144 376 I CA 0.248 61.534 61.300 -0.022 0.000 1.461 376 I CB -0.268 37.637 38.000 -0.159 0.000 1.575 376 I HN -0.245 nan 8.210 nan 0.000 0.445 377 V N 1.303 121.038 119.914 -0.299 0.000 2.307 377 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 377 V C 2.477 178.638 176.094 0.111 0.000 1.045 377 V CA 2.140 64.340 62.300 -0.166 0.000 1.024 377 V CB -0.991 30.581 31.823 -0.418 0.000 0.651 377 V HN 0.480 nan 8.190 nan 0.000 0.449 378 H N 0.738 119.815 119.070 0.011 0.000 2.357 378 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 378 H C -0.024 175.369 175.328 0.109 0.000 1.082 378 H CA 1.915 58.011 56.048 0.079 0.000 1.342 378 H CB -0.873 28.903 29.762 0.025 0.000 1.389 378 H HN 0.316 nan 8.280 nan 0.000 0.511 379 P HA -0.152 nan 4.420 nan 0.000 0.216 379 P C 1.885 179.245 177.300 0.100 0.000 1.150 379 P CA 0.915 64.108 63.100 0.155 0.000 0.837 379 P CB -0.117 31.680 31.700 0.162 0.000 0.786 380 L N -1.840 119.452 121.223 0.115 0.000 2.005 380 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 380 L C 2.054 178.900 176.870 -0.040 0.000 1.072 380 L CA 1.763 56.628 54.840 0.041 0.000 0.744 380 L CB -1.469 40.612 42.059 0.036 0.000 0.895 380 L HN -0.053 nan 8.230 nan 0.000 0.433 381 W N 0.431 121.706 121.300 -0.041 0.000 2.402 381 W HA -0.130 4.530 4.660 0.000 0.000 0.286 381 W C 2.657 179.134 176.519 -0.069 0.000 1.221 381 W CA 1.493 58.810 57.345 -0.046 0.000 1.257 381 W CB -0.075 29.310 29.460 -0.126 0.000 1.120 381 W HN 0.332 nan 8.180 nan 0.000 0.551 382 E N -0.500 119.697 120.200 -0.005 0.000 2.106 382 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 382 E C 1.776 178.394 176.600 0.030 0.000 0.984 382 E CA 1.791 58.153 56.400 -0.064 0.000 0.806 382 E CB -0.069 29.543 29.700 -0.146 0.000 0.750 382 E HN 0.096 nan 8.360 nan 0.000 0.458 383 T N 0.593 115.170 114.554 0.039 0.000 2.812 383 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 383 T C 1.222 175.938 174.700 0.027 0.000 1.042 383 T CA 0.925 63.041 62.100 0.026 0.000 1.140 383 T CB -0.409 68.473 68.868 0.023 0.000 0.870 383 T HN 0.426 nan 8.240 nan 0.000 0.445 384 W N 2.201 123.423 121.300 -0.130 0.000 2.358 384 W HA -0.109 4.551 4.660 -0.000 0.000 0.303 384 W C 2.445 178.926 176.519 -0.063 0.000 1.208 384 W CA 1.230 58.477 57.345 -0.163 0.000 1.274 384 W CB -0.460 28.766 29.460 -0.390 0.000 1.138 384 W HN 0.295 nan 8.180 nan 0.000 0.515 385 A N 0.683 123.573 122.820 0.117 0.000 1.940 385 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 385 A C 1.688 179.266 177.584 -0.010 0.000 1.176 385 A CA 2.122 54.200 52.037 0.069 0.000 0.631 385 A CB -1.011 18.070 19.000 0.134 0.000 0.814 385 A HN 0.234 nan 8.150 nan 0.000 0.446 386 D N -0.565 119.823 120.400 -0.020 0.000 2.144 386 D HA -0.105 4.534 4.640 -0.000 0.000 0.200 386 D C 1.848 178.084 176.300 -0.108 0.000 0.978 386 D CA 1.146 55.127 54.000 -0.031 0.000 0.833 386 D CB -0.341 40.432 40.800 -0.045 0.000 0.961 386 D HN 0.362 nan 8.370 nan 0.000 0.470 387 L N 0.820 121.905 121.223 -0.229 0.000 2.046 387 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 387 L C 1.831 178.491 176.870 -0.350 0.000 1.077 387 L CA 1.340 55.981 54.840 -0.332 0.000 0.747 387 L CB -0.081 41.658 42.059 -0.533 0.000 0.896 387 L HN 0.037 nan 8.230 nan 0.000 0.432 388 V N -3.368 116.299 119.914 -0.412 0.000 3.271 388 V HA 0.196 4.316 4.120 -0.000 0.000 0.327 388 V C 0.971 176.982 176.094 -0.138 0.000 1.389 388 V CA -0.692 61.428 62.300 -0.300 0.000 1.156 388 V CB -1.433 30.163 31.823 -0.379 0.000 1.103 388 V HN 0.371 nan 8.190 nan 0.000 0.453 389 H N 4.118 123.092 119.070 -0.160 0.000 3.115 389 H HA 0.094 4.650 4.556 -0.000 0.000 0.324 389 H C -1.697 173.583 175.328 -0.079 0.000 1.007 389 H CA 0.304 56.294 56.048 -0.097 0.000 1.385 389 H CB 1.815 31.528 29.762 -0.081 0.000 1.351 389 H HN 0.355 nan 8.280 nan 0.000 0.592 390 P HA 0.088 nan 4.420 nan 0.000 0.269 390 P C 0.226 177.315 177.300 -0.353 0.000 1.478 390 P CA -0.193 62.384 63.100 -0.873 0.000 1.045 390 P CB 0.455 31.616 31.700 -0.898 0.000 1.512 391 D N 2.070 122.344 120.400 -0.211 0.000 2.149 391 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 391 D C 1.674 177.912 176.300 -0.103 0.000 1.001 391 D CA 1.913 55.839 54.000 -0.124 0.000 0.849 391 D CB -0.573 40.180 40.800 -0.078 0.000 0.939 391 D HN 0.251 nan 8.370 nan 0.000 0.449 392 A N -0.039 122.737 122.820 -0.072 0.000 2.415 392 A HA 0.095 4.415 4.320 -0.000 0.000 0.248 392 A C 1.734 179.275 177.584 -0.071 0.000 1.299 392 A CA -0.025 51.988 52.037 -0.040 0.000 0.899 392 A CB 0.056 19.157 19.000 0.167 0.000 0.997 392 A HN -0.025 nan 8.150 nan 0.000 0.506 393 Q N 1.046 120.786 119.800 -0.100 0.000 2.135 393 Q HA -0.198 4.141 4.340 -0.000 0.000 0.204 393 Q C 1.034 176.989 176.000 -0.075 0.000 0.981 393 Q CA 2.363 58.120 55.803 -0.077 0.000 0.856 393 Q CB -0.182 28.496 28.738 -0.099 0.000 0.902 393 Q HN 0.619 nan 8.270 nan 0.000 0.425 394 D N -0.610 119.729 120.400 -0.101 0.000 2.144 394 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 394 D C 1.865 178.083 176.300 -0.137 0.000 0.978 394 D CA 0.979 54.922 54.000 -0.094 0.000 0.833 394 D CB -0.054 40.694 40.800 -0.086 0.000 0.961 394 D HN 0.372 nan 8.370 nan 0.000 0.470 395 I N 0.427 120.847 120.570 -0.250 0.000 2.252 395 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 395 I C 2.329 178.279 176.117 -0.280 0.000 1.102 395 I CA 0.461 61.523 61.300 -0.397 0.000 1.385 395 I CB -0.056 37.493 38.000 -0.752 0.000 1.064 395 I HN -0.013 nan 8.210 nan 0.000 0.414 396 L N 0.800 121.921 121.223 -0.169 0.000 2.083 396 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 396 L C 1.927 178.781 176.870 -0.026 0.000 1.083 396 L CA 1.961 56.751 54.840 -0.085 0.000 0.752 396 L CB -0.759 41.295 42.059 -0.008 0.000 0.899 396 L HN 0.175 nan 8.230 nan 0.000 0.433 397 D N -1.214 119.173 120.400 -0.022 0.000 2.117 397 D HA -0.158 4.481 4.640 -0.000 0.000 0.197 397 D C 2.039 178.351 176.300 0.019 0.000 0.987 397 D CA 1.802 55.810 54.000 0.014 0.000 0.829 397 D CB -0.205 40.599 40.800 0.006 0.000 0.961 397 D HN 0.354 nan 8.370 nan 0.000 0.460 398 T N 1.278 115.825 114.554 -0.011 0.000 2.777 398 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 398 T C 1.931 176.641 174.700 0.017 0.000 1.040 398 T CA 0.488 62.594 62.100 0.011 0.000 1.141 398 T CB -0.313 68.561 68.868 0.010 0.000 0.868 398 T HN 0.042 nan 8.240 nan 0.000 0.444 399 L N 1.591 122.791 121.223 -0.039 0.000 2.012 399 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 399 L C 2.240 179.163 176.870 0.089 0.000 1.073 399 L CA 1.848 56.668 54.840 -0.033 0.000 0.748 399 L CB -0.670 41.324 42.059 -0.109 0.000 0.891 399 L HN 0.260 nan 8.230 nan 0.000 0.431 400 E N -0.717 119.553 120.200 0.117 0.000 2.106 400 E HA -0.206 4.143 4.350 -0.000 0.000 0.192 400 E C 1.769 178.446 176.600 0.129 0.000 0.984 400 E CA 1.188 57.668 56.400 0.133 0.000 0.806 400 E CB -0.151 29.627 29.700 0.129 0.000 0.750 400 E HN 0.560 nan 8.360 nan 0.000 0.458 401 D N 0.538 121.011 120.400 0.121 0.000 2.117 401 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 401 D C 1.628 178.060 176.300 0.221 0.000 0.982 401 D CA 0.736 54.822 54.000 0.143 0.000 0.828 401 D CB -0.268 40.597 40.800 0.107 0.000 0.967 401 D HN 0.064 nan 8.370 nan 0.000 0.464 402 N N 0.570 119.413 118.700 0.238 0.000 2.188 402 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 402 N C 1.750 177.571 175.510 0.517 0.000 1.018 402 N CA 0.403 53.691 53.050 0.398 0.000 0.858 402 N CB -0.151 38.586 38.487 0.416 0.000 0.989 402 N HN 0.122 nan 8.380 nan 0.000 0.426 403 R N 1.711 122.425 120.500 0.356 0.000 2.081 403 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 403 R C 1.791 178.259 176.300 0.280 0.000 1.131 403 R CA 1.235 57.524 56.100 0.316 0.000 0.960 403 R CB -0.329 30.077 30.300 0.176 0.000 0.856 403 R HN 0.406 nan 8.270 nan 0.000 0.436 404 E N -0.965 119.369 120.200 0.224 0.000 2.110 404 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 404 E C 1.793 178.505 176.600 0.186 0.000 0.988 404 E CA 1.319 57.819 56.400 0.167 0.000 0.804 404 E CB -0.372 29.409 29.700 0.136 0.000 0.745 404 E HN 0.427 nan 8.360 nan 0.000 0.458 405 W N 0.196 121.553 121.300 0.095 0.000 2.354 405 W HA -0.231 4.428 4.660 -0.000 0.000 0.315 405 W C 1.788 178.315 176.519 0.014 0.000 1.206 405 W CA 1.800 59.161 57.345 0.027 0.000 1.290 405 W CB -0.607 28.842 29.460 -0.018 0.000 1.152 405 W HN 0.128 nan 8.180 nan 0.000 0.489 406 Y N 0.620 121.060 120.300 0.234 0.000 2.224 406 Y HA -0.300 4.250 4.550 -0.000 0.000 0.289 406 Y C 2.681 178.520 175.900 -0.101 0.000 1.146 406 Y CA 2.361 60.475 58.100 0.024 0.000 1.182 406 Y CB -1.137 37.467 38.460 0.240 0.000 0.983 406 Y HN 0.069 nan 8.280 nan 0.000 0.524 407 Q N 0.377 120.258 119.800 0.136 0.000 2.124 407 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 407 Q C 2.292 178.264 176.000 -0.046 0.000 0.977 407 Q CA 2.075 57.912 55.803 0.057 0.000 0.850 407 Q CB -0.535 28.245 28.738 0.071 0.000 0.901 407 Q HN 0.424 nan 8.270 nan 0.000 0.429 408 S N -1.315 114.306 115.700 -0.132 0.000 2.474 408 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 408 S C 1.752 176.200 174.600 -0.254 0.000 0.997 408 S CA 1.250 59.338 58.200 -0.186 0.000 0.949 408 S CB -0.858 62.209 63.200 -0.222 0.000 0.766 408 S HN 0.571 nan 8.310 nan 0.000 0.517 409 T N -0.925 113.421 114.554 -0.348 0.000 3.148 409 T HA 0.338 4.688 4.350 -0.000 0.000 0.253 409 T C 1.492 176.106 174.700 -0.144 0.000 1.134 409 T CA 0.144 62.052 62.100 -0.319 0.000 1.051 409 T CB -0.539 68.050 68.868 -0.465 0.000 0.959 409 T HN 0.496 nan 8.240 nan 0.000 0.525 410 I N 0.474 120.991 120.570 -0.089 0.000 2.556 410 I HA 0.179 4.349 4.170 -0.000 0.000 0.251 410 I C -1.646 174.454 176.117 -0.030 0.000 1.105 410 I CA -0.988 60.292 61.300 -0.033 0.000 1.436 410 I CB -0.991 37.011 38.000 0.002 0.000 1.139 410 I HN -0.006 nan 8.210 nan 0.000 0.438 411 P HA -0.024 nan 4.420 nan 0.000 0.248 411 P C -0.775 176.508 177.300 -0.028 0.000 1.254 411 P CA 0.760 63.844 63.100 -0.026 0.000 1.252 411 P CB -0.137 31.545 31.700 -0.030 0.000 1.465 412 Q N 0.000 119.789 119.800 -0.019 0.000 2.315 412 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 412 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 412 Q CB 0.000 28.730 28.738 -0.012 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481