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 2fm5_1_C DATA FIRST_RESID 86 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW 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 0.000 174.697 174.700 -0.006 0.000 1.109 86 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 86 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 87 E N 0.735 120.932 120.200 -0.006 0.000 2.022 87 E HA -0.100 4.247 4.350 -0.005 0.000 0.193 87 E C 2.006 178.603 176.600 -0.006 0.000 0.969 87 E CA 1.270 57.667 56.400 -0.005 0.000 0.834 87 E CB -0.211 29.486 29.700 -0.005 0.000 0.798 87 E HN 0.642 nan 8.360 nan 0.000 0.467 88 Q N 1.037 120.834 119.800 -0.006 0.000 2.325 88 Q HA -0.230 4.107 4.340 -0.005 0.000 0.211 88 Q C 1.626 177.621 176.000 -0.008 0.000 0.988 88 Q CA 2.053 57.852 55.803 -0.007 0.000 0.887 88 Q CB -0.433 28.300 28.738 -0.008 0.000 0.915 88 Q HN 0.463 nan 8.270 nan 0.000 0.440 89 E N 0.201 120.395 120.200 -0.009 0.000 2.112 89 E HA -0.151 4.196 4.350 -0.005 0.000 0.190 89 E C 0.835 177.428 176.600 -0.011 0.000 0.979 89 E CA 0.991 57.384 56.400 -0.012 0.000 0.814 89 E CB 0.067 29.760 29.700 -0.012 0.000 0.762 89 E HN 0.415 nan 8.360 nan 0.000 0.460 90 D N -0.062 120.333 120.400 -0.008 0.000 2.183 90 D HA -0.114 4.523 4.640 -0.005 0.000 0.203 90 D C 2.001 178.299 176.300 -0.003 0.000 0.969 90 D CA 0.763 54.759 54.000 -0.006 0.000 0.842 90 D CB -0.002 40.796 40.800 -0.004 0.000 0.957 90 D HN 0.090 nan 8.370 nan 0.000 0.484 91 V N 1.024 120.937 119.914 -0.002 0.000 2.295 91 V HA -0.208 3.908 4.120 -0.005 0.000 0.246 91 V C 2.428 178.524 176.094 0.004 0.000 1.049 91 V CA 1.119 63.421 62.300 0.004 0.000 1.024 91 V CB -0.560 31.265 31.823 0.004 0.000 0.648 91 V HN 0.151 nan 8.190 nan 0.000 0.447 92 L N 1.164 122.385 121.223 -0.003 0.000 2.017 92 L HA -0.063 4.274 4.340 -0.005 0.000 0.208 92 L C 2.487 179.350 176.870 -0.012 0.000 1.073 92 L CA 2.392 57.228 54.840 -0.007 0.000 0.745 92 L CB -1.122 40.928 42.059 -0.014 0.000 0.894 92 L HN 0.213 nan 8.230 nan 0.000 0.432 93 A N -0.606 122.206 122.820 -0.014 0.000 1.940 93 A HA -0.274 4.043 4.320 -0.005 0.000 0.219 93 A C 2.350 179.927 177.584 -0.012 0.000 1.176 93 A CA 2.092 54.118 52.037 -0.018 0.000 0.631 93 A CB -0.647 18.343 19.000 -0.017 0.000 0.814 93 A HN 0.449 nan 8.150 nan 0.000 0.446 94 K N -0.025 120.372 120.400 -0.006 0.000 2.057 94 K HA -0.089 4.228 4.320 -0.005 0.000 0.206 94 K C 1.844 178.441 176.600 -0.006 0.000 1.050 94 K CA 1.599 57.884 56.287 -0.003 0.000 0.935 94 K CB -0.232 32.270 32.500 0.004 0.000 0.715 94 K HN 0.384 nan 8.250 nan 0.000 0.439 95 E N 0.572 120.773 120.200 0.001 0.000 2.077 95 E HA -0.133 4.214 4.350 -0.005 0.000 0.193 95 E C 1.979 178.564 176.600 -0.026 0.000 0.989 95 E CA 1.042 57.440 56.400 -0.003 0.000 0.800 95 E CB -0.234 29.481 29.700 0.026 0.000 0.746 95 E HN 0.342 nan 8.360 nan 0.000 0.452 96 L N 0.881 122.092 121.223 -0.020 0.000 2.353 96 L HA -0.150 4.187 4.340 -0.005 0.000 0.220 96 L C 2.123 178.984 176.870 -0.015 0.000 1.133 96 L CA 0.721 55.548 54.840 -0.022 0.000 0.798 96 L CB -0.336 41.708 42.059 -0.024 0.000 0.922 96 L HN 0.103 nan 8.230 nan 0.000 0.445 97 E N 0.027 120.218 120.200 -0.016 0.000 2.265 97 E HA -0.197 4.150 4.350 -0.005 0.000 0.196 97 E C 0.775 177.371 176.600 -0.007 0.000 0.996 97 E CA 0.839 57.235 56.400 -0.008 0.000 0.832 97 E CB 0.049 29.744 29.700 -0.010 0.000 0.756 97 E HN 0.482 nan 8.360 nan 0.000 0.491 98 D N 0.252 120.634 120.400 -0.030 0.000 2.325 98 D HA -0.033 4.604 4.640 -0.005 0.000 0.234 98 D C 1.482 177.782 176.300 0.001 0.000 1.122 98 D CA 0.054 54.032 54.000 -0.036 0.000 0.850 98 D CB 0.605 41.338 40.800 -0.112 0.000 0.921 98 D HN 0.006 nan 8.370 nan 0.000 0.513 99 V N 1.394 121.325 119.914 0.027 0.000 2.453 99 V HA -0.231 3.886 4.120 -0.005 0.000 0.252 99 V C 1.171 177.374 176.094 0.182 0.000 1.068 99 V CA 1.611 63.954 62.300 0.072 0.000 1.070 99 V CB -0.149 31.706 31.823 0.053 0.000 0.664 99 V HN 0.206 nan 8.190 nan 0.000 0.461 100 N N 0.170 118.966 118.700 0.159 0.000 2.314 100 N HA 0.122 4.859 4.740 -0.005 0.000 0.200 100 N C -0.031 175.532 175.510 0.089 0.000 1.135 100 N CA 0.197 53.334 53.050 0.144 0.000 0.835 100 N CB 0.269 38.825 38.487 0.115 0.000 0.989 100 N HN 0.575 nan 8.380 nan 0.000 0.478 101 K N 0.019 120.471 120.400 0.086 0.000 2.292 101 K HA 0.175 4.492 4.320 -0.005 0.000 0.257 101 K C -0.572 176.108 176.600 0.134 0.000 0.940 101 K CA -0.701 55.645 56.287 0.098 0.000 0.811 101 K CB 1.918 34.446 32.500 0.046 0.000 1.120 101 K HN 0.066 nan 8.250 nan 0.000 0.428 102 W N 2.936 124.224 121.300 -0.020 0.000 2.565 102 W HA 0.090 4.747 4.660 -0.005 0.000 0.325 102 W C 0.261 176.769 176.519 -0.019 0.000 1.408 102 W CA 1.448 58.779 57.345 -0.022 0.000 1.350 102 W CB 0.337 29.774 29.460 -0.039 0.000 1.426 102 W HN 0.989 nan 8.180 nan 0.000 0.538 103 G N 4.625 113.317 108.800 -0.179 0.000 2.147 103 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.128 103 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.128 103 G C -0.516 174.348 174.900 -0.061 0.000 1.026 103 G CA -0.344 44.709 45.100 -0.078 0.000 0.693 103 G HN 0.577 nan 8.290 nan 0.000 0.499 104 L N 1.258 122.416 121.223 -0.109 0.000 2.529 104 L HA 0.344 4.681 4.340 -0.005 0.000 0.287 104 L C 0.996 177.854 176.870 -0.020 0.000 1.241 104 L CA 0.292 55.062 54.840 -0.116 0.000 0.857 104 L CB 0.064 42.066 42.059 -0.095 0.000 1.113 104 L HN 0.353 nan 8.230 nan 0.000 0.504 105 H N 4.294 123.340 119.070 -0.040 0.000 2.970 105 H HA 0.033 4.586 4.556 -0.005 0.000 0.226 105 H C 1.250 176.535 175.328 -0.072 0.000 1.909 105 H CA -0.153 55.878 56.048 -0.028 0.000 1.388 105 H CB 0.410 30.167 29.762 -0.009 0.000 1.773 105 H HN 0.649 nan 8.280 nan 0.000 0.559 106 V N 1.419 121.297 119.914 -0.060 0.000 2.392 106 V HA -0.311 3.806 4.120 -0.005 0.000 0.249 106 V C 1.465 177.389 176.094 -0.283 0.000 1.059 106 V CA 1.847 64.015 62.300 -0.221 0.000 1.051 106 V CB -0.458 31.164 31.823 -0.335 0.000 0.658 106 V HN 0.531 nan 8.190 nan 0.000 0.455 107 F N 0.284 120.163 119.950 -0.118 0.000 2.146 107 F HA -0.020 4.504 4.527 -0.005 0.000 0.298 107 F C 2.525 178.260 175.800 -0.108 0.000 1.096 107 F CA 1.780 59.680 58.000 -0.167 0.000 1.275 107 F CB -0.775 38.070 39.000 -0.258 0.000 1.008 107 F HN 0.111 nan 8.300 nan 0.000 0.480 108 R N 1.157 121.717 120.500 0.100 0.000 2.081 108 R HA -0.118 4.218 4.340 -0.005 0.000 0.235 108 R C 1.984 178.298 176.300 0.024 0.000 1.131 108 R CA 1.569 57.696 56.100 0.045 0.000 0.960 108 R CB -1.018 29.312 30.300 0.051 0.000 0.856 108 R HN 0.336 nan 8.270 nan 0.000 0.436 109 I N 0.215 120.792 120.570 0.012 0.000 2.361 109 I HA -0.221 3.946 4.170 -0.005 0.000 0.251 109 I C 2.250 178.352 176.117 -0.025 0.000 1.133 109 I CA 1.206 62.498 61.300 -0.013 0.000 1.413 109 I CB -0.390 37.591 38.000 -0.032 0.000 1.073 109 I HN 0.285 nan 8.210 nan 0.000 0.424 110 A N 0.638 123.438 122.820 -0.033 0.000 1.902 110 A HA -0.222 4.095 4.320 -0.005 0.000 0.217 110 A C 2.219 179.796 177.584 -0.012 0.000 1.181 110 A CA 1.704 53.722 52.037 -0.030 0.000 0.623 110 A CB -0.511 18.474 19.000 -0.025 0.000 0.818 110 A HN 0.448 nan 8.150 nan 0.000 0.443 111 E N -0.079 120.121 120.200 -0.001 0.000 2.028 111 E HA -0.116 4.231 4.350 -0.005 0.000 0.191 111 E C 1.966 178.560 176.600 -0.009 0.000 0.988 111 E CA 1.145 57.542 56.400 -0.005 0.000 0.799 111 E CB -0.359 29.338 29.700 -0.006 0.000 0.755 111 E HN 0.595 nan 8.360 nan 0.000 0.447 112 L N 1.299 122.517 121.223 -0.008 0.000 2.187 112 L HA -0.151 4.186 4.340 -0.005 0.000 0.213 112 L C 2.438 179.300 176.870 -0.013 0.000 1.100 112 L CA 1.246 56.080 54.840 -0.009 0.000 0.765 112 L CB -0.442 41.614 42.059 -0.005 0.000 0.904 112 L HN 0.175 nan 8.230 nan 0.000 0.437 113 S N -0.905 114.785 115.700 -0.017 0.000 2.605 113 S HA 0.215 4.682 4.470 -0.005 0.000 0.217 113 S C 1.323 175.912 174.600 -0.018 0.000 0.958 113 S CA 0.195 58.383 58.200 -0.020 0.000 0.919 113 S CB 0.360 63.544 63.200 -0.026 0.000 0.780 113 S HN 0.499 nan 8.310 nan 0.000 0.507 114 G N 2.051 110.842 108.800 -0.015 0.000 2.272 114 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.280 114 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.280 114 G C 0.191 175.082 174.900 -0.014 0.000 1.067 114 G CA 0.044 45.136 45.100 -0.013 0.000 0.902 114 G HN 1.018 nan 8.290 nan 0.000 0.500 115 N N -1.439 117.252 118.700 -0.016 0.000 2.783 115 N HA -0.181 4.556 4.740 -0.005 0.000 0.247 115 N C 0.775 176.270 175.510 -0.025 0.000 1.089 115 N CA 1.518 54.558 53.050 -0.018 0.000 0.690 115 N CB -0.479 38.002 38.487 -0.009 0.000 0.991 115 N HN 0.691 nan 8.380 nan 0.000 0.552 116 R N -0.303 120.178 120.500 -0.031 0.000 2.776 116 R HA 0.226 4.563 4.340 -0.005 0.000 0.391 116 R C -1.726 174.544 176.300 -0.049 0.000 1.116 116 R CA -0.823 55.255 56.100 -0.037 0.000 1.056 116 R CB 0.714 30.999 30.300 -0.026 0.000 1.369 116 R HN 0.358 nan 8.270 nan 0.000 0.590 117 P HA -0.168 nan 4.420 nan 0.000 0.217 117 P C 1.382 178.626 177.300 -0.092 0.000 1.150 117 P CA 0.724 63.775 63.100 -0.082 0.000 0.832 117 P CB 0.392 32.029 31.700 -0.106 0.000 0.787 118 L N -0.103 121.051 121.223 -0.116 0.000 2.056 118 L HA -0.057 4.279 4.340 -0.005 0.000 0.207 118 L C 2.330 179.156 176.870 -0.074 0.000 1.078 118 L CA 2.180 56.944 54.840 -0.125 0.000 0.749 118 L CB -1.644 40.303 42.059 -0.187 0.000 0.901 118 L HN -0.087 nan 8.230 nan 0.000 0.433 119 T N -0.679 113.841 114.554 -0.058 0.000 2.674 119 T HA -0.164 4.183 4.350 -0.005 0.000 0.265 119 T C 1.931 176.638 174.700 0.012 0.000 1.039 119 T CA 2.089 64.173 62.100 -0.028 0.000 1.150 119 T CB -0.544 68.312 68.868 -0.020 0.000 0.864 119 T HN 0.381 nan 8.240 nan 0.000 0.427 120 V N 0.229 120.141 119.914 -0.004 0.000 2.427 120 V HA -0.042 4.075 4.120 -0.005 0.000 0.248 120 V C 2.265 178.362 176.094 0.005 0.000 1.051 120 V CA 1.377 63.676 62.300 -0.002 0.000 1.048 120 V CB -1.040 30.765 31.823 -0.029 0.000 0.666 120 V HN 0.464 nan 8.190 nan 0.000 0.456 121 I N -0.812 119.749 120.570 -0.015 0.000 2.286 121 I HA -0.141 4.026 4.170 -0.005 0.000 0.245 121 I C 2.885 179.014 176.117 0.020 0.000 1.104 121 I CA 1.649 62.939 61.300 -0.017 0.000 1.397 121 I CB -0.323 37.648 38.000 -0.048 0.000 1.072 121 I HN 0.256 nan 8.210 nan 0.000 0.417 122 M N -0.101 119.516 119.600 0.029 0.000 2.067 122 M HA -0.248 4.229 4.480 -0.005 0.000 0.260 122 M C 2.531 178.915 176.300 0.140 0.000 1.069 122 M CA 1.861 57.208 55.300 0.079 0.000 1.117 122 M CB -1.442 31.149 32.600 -0.014 0.000 1.334 122 M HN 0.304 nan 8.290 nan 0.000 0.407 123 H N 0.328 119.373 119.070 -0.042 0.000 2.319 123 H HA -0.098 4.455 4.556 -0.005 0.000 0.299 123 H C 1.734 177.100 175.328 0.063 0.000 1.092 123 H CA 2.211 58.246 56.048 -0.023 0.000 1.302 123 H CB -0.347 29.389 29.762 -0.043 0.000 1.373 123 H HN 0.286 nan 8.280 nan 0.000 0.497 124 T N 1.438 116.099 114.554 0.178 0.000 2.652 124 T HA -0.126 4.221 4.350 -0.005 0.000 0.267 124 T C 2.446 177.199 174.700 0.089 0.000 1.039 124 T CA 1.689 63.835 62.100 0.076 0.000 1.153 124 T CB -0.360 68.509 68.868 0.002 0.000 0.863 124 T HN 0.284 nan 8.240 nan 0.000 0.428 125 I N -0.003 120.592 120.570 0.042 0.000 2.208 125 I HA -0.163 4.003 4.170 -0.005 0.000 0.245 125 I C 2.100 178.257 176.117 0.067 0.000 1.097 125 I CA 1.350 62.589 61.300 -0.101 0.000 1.363 125 I CB -0.407 37.459 38.000 -0.223 0.000 1.051 125 I HN 0.138 nan 8.210 nan 0.000 0.413 126 F N 1.264 121.224 119.950 0.016 0.000 2.134 126 F HA -0.237 4.287 4.527 -0.006 0.000 0.299 126 F C 2.704 178.553 175.800 0.082 0.000 1.097 126 F CA 1.524 59.560 58.000 0.060 0.000 1.264 126 F CB -0.627 38.401 39.000 0.046 0.000 1.001 126 F HN 0.115 nan 8.300 nan 0.000 0.479 127 Q N -0.560 119.410 119.800 0.283 0.000 2.046 127 Q HA -0.240 4.097 4.340 -0.005 0.000 0.200 127 Q C 2.111 178.177 176.000 0.110 0.000 0.975 127 Q CA 1.614 57.531 55.803 0.190 0.000 0.836 127 Q CB -0.383 28.459 28.738 0.174 0.000 0.896 127 Q HN 0.262 nan 8.270 nan 0.000 0.428 128 E N 1.274 121.525 120.200 0.085 0.000 2.130 128 E HA -0.183 4.164 4.350 -0.005 0.000 0.196 128 E C 1.344 177.990 176.600 0.077 0.000 0.998 128 E CA 1.406 57.849 56.400 0.071 0.000 0.806 128 E CB 0.087 29.820 29.700 0.055 0.000 0.738 128 E HN 0.158 nan 8.360 nan 0.000 0.459 129 R N -0.394 120.138 120.500 0.054 0.000 2.334 129 R HA 0.075 4.412 4.340 -0.005 0.000 0.216 129 R C 0.032 176.345 176.300 0.023 0.000 0.905 129 R CA 0.622 56.748 56.100 0.043 0.000 1.064 129 R CB 0.286 30.594 30.300 0.013 0.000 1.046 129 R HN 0.081 nan 8.270 nan 0.000 0.508 130 D N 0.112 120.536 120.400 0.040 0.000 2.870 130 D HA -0.179 4.458 4.640 -0.005 0.000 0.228 130 D C 0.511 176.829 176.300 0.029 0.000 1.147 130 D CA 0.431 54.455 54.000 0.039 0.000 0.757 130 D CB -1.047 39.763 40.800 0.017 0.000 1.091 130 D HN 0.237 nan 8.370 nan 0.000 0.429 131 L N -0.687 120.555 121.223 0.032 0.000 2.141 131 L HA -0.126 4.211 4.340 -0.005 0.000 0.209 131 L C 2.383 179.391 176.870 0.230 0.000 1.094 131 L CA 0.679 55.569 54.840 0.084 0.000 0.763 131 L CB -0.267 41.637 42.059 -0.258 0.000 0.908 131 L HN 0.203 nan 8.230 nan 0.000 0.437 132 L N -0.072 121.291 121.223 0.233 0.000 2.017 132 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 132 L C 2.633 179.578 176.870 0.125 0.000 1.073 132 L CA 1.670 56.636 54.840 0.209 0.000 0.745 132 L CB -0.619 41.538 42.059 0.163 0.000 0.894 132 L HN 0.170 nan 8.230 nan 0.000 0.432 133 K N -0.670 119.774 120.400 0.073 0.000 2.001 133 K HA -0.160 4.157 4.320 -0.005 0.000 0.208 133 K C 2.081 178.658 176.600 -0.039 0.000 1.048 133 K CA 1.885 58.184 56.287 0.021 0.000 0.932 133 K CB -0.189 32.315 32.500 0.008 0.000 0.715 133 K HN 0.222 nan 8.250 nan 0.000 0.437 134 T N 0.525 115.009 114.554 -0.117 0.000 2.665 134 T HA -0.156 4.191 4.350 -0.005 0.000 0.268 134 T C 1.064 175.481 174.700 -0.471 0.000 1.035 134 T CA 1.609 63.495 62.100 -0.356 0.000 1.151 134 T CB -0.231 68.296 68.868 -0.568 0.000 0.862 134 T HN 0.185 nan 8.240 nan 0.000 0.438 135 F N 1.032 121.008 119.950 0.043 0.000 2.639 135 F HA 0.395 4.920 4.527 -0.004 0.000 0.300 135 F C 0.730 176.566 175.800 0.059 0.000 1.109 135 F CA -0.748 57.286 58.000 0.057 0.000 1.335 135 F CB -0.459 38.595 39.000 0.089 0.000 1.014 135 F HN -0.072 nan 8.300 nan 0.000 0.537 136 K N 1.311 121.792 120.400 0.134 0.000 3.490 136 K HA -0.216 4.101 4.320 -0.005 0.000 0.273 136 K C -0.411 176.255 176.600 0.110 0.000 0.916 136 K CA 0.363 56.708 56.287 0.098 0.000 0.718 136 K CB -1.673 30.868 32.500 0.070 0.000 1.477 136 K HN 0.386 nan 8.250 nan 0.000 0.452 137 I N 2.365 123.013 120.570 0.129 0.000 2.301 137 I HA 0.145 4.312 4.170 -0.005 0.000 0.292 137 I C -1.528 174.609 176.117 0.034 0.000 1.046 137 I CA -2.305 59.043 61.300 0.080 0.000 1.282 137 I CB 0.472 38.538 38.000 0.109 0.000 1.409 137 I HN -0.025 nan 8.210 nan 0.000 0.484 138 P HA -0.053 nan 4.420 nan 0.000 0.264 138 P C 0.919 178.205 177.300 -0.023 0.000 1.193 138 P CA 0.125 63.226 63.100 0.002 0.000 0.763 138 P CB 1.584 33.283 31.700 -0.001 0.000 0.810 139 V N 3.328 123.235 119.914 -0.011 0.000 2.324 139 V HA -0.277 3.840 4.120 -0.005 0.000 0.250 139 V C 2.003 178.071 176.094 -0.043 0.000 1.060 139 V CA 2.846 65.126 62.300 -0.035 0.000 1.042 139 V CB -0.945 30.896 31.823 0.030 0.000 0.650 139 V HN 0.651 nan 8.190 nan 0.000 0.450 140 D N -1.388 119.004 120.400 -0.013 0.000 2.144 140 D HA -0.173 4.464 4.640 -0.005 0.000 0.199 140 D C 1.948 178.235 176.300 -0.023 0.000 0.984 140 D CA 1.976 55.971 54.000 -0.008 0.000 0.834 140 D CB -1.033 39.769 40.800 0.003 0.000 0.955 140 D HN 0.493 nan 8.370 nan 0.000 0.465 141 T N 0.825 115.359 114.554 -0.034 0.000 2.777 141 T HA -0.087 4.260 4.350 -0.005 0.000 0.266 141 T C 1.883 176.547 174.700 -0.061 0.000 1.040 141 T CA 0.995 63.071 62.100 -0.040 0.000 1.141 141 T CB -0.384 68.451 68.868 -0.056 0.000 0.868 141 T HN 0.094 nan 8.240 nan 0.000 0.444 142 L N 1.174 122.324 121.223 -0.121 0.000 2.017 142 L HA 0.046 4.383 4.340 -0.005 0.000 0.208 142 L C 2.167 178.946 176.870 -0.152 0.000 1.073 142 L CA 1.571 56.290 54.840 -0.201 0.000 0.745 142 L CB -0.653 41.200 42.059 -0.343 0.000 0.894 142 L HN 0.254 nan 8.230 nan 0.000 0.432 143 I N -1.032 119.460 120.570 -0.130 0.000 2.226 143 I HA -0.291 3.876 4.170 -0.005 0.000 0.245 143 I C 2.182 178.282 176.117 -0.029 0.000 1.100 143 I CA 1.663 62.926 61.300 -0.061 0.000 1.374 143 I CB -0.724 37.278 38.000 0.004 0.000 1.057 143 I HN 0.298 nan 8.210 nan 0.000 0.413 144 T N -0.128 114.418 114.554 -0.013 0.000 2.777 144 T HA -0.237 4.110 4.350 -0.005 0.000 0.266 144 T C 1.781 176.478 174.700 -0.004 0.000 1.040 144 T CA 1.422 63.522 62.100 -0.001 0.000 1.141 144 T CB -0.437 68.438 68.868 0.012 0.000 0.868 144 T HN 0.355 nan 8.240 nan 0.000 0.444 145 Y N 1.757 122.006 120.300 -0.084 0.000 2.181 145 Y HA -0.029 4.517 4.550 -0.007 0.000 0.288 145 Y C 1.978 177.840 175.900 -0.062 0.000 1.146 145 Y CA 1.026 59.077 58.100 -0.082 0.000 1.164 145 Y CB -0.506 37.873 38.460 -0.135 0.000 0.982 145 Y HN 0.109 nan 8.280 nan 0.000 0.515 146 L N -0.567 120.593 121.223 -0.105 0.000 2.046 146 L HA -0.284 4.053 4.340 -0.005 0.000 0.208 146 L C 2.512 179.289 176.870 -0.155 0.000 1.077 146 L CA 1.799 56.550 54.840 -0.148 0.000 0.747 146 L CB -0.546 41.462 42.059 -0.086 0.000 0.896 146 L HN 0.325 nan 8.230 nan 0.000 0.432 147 M N -1.155 118.384 119.600 -0.100 0.000 2.175 147 M HA -0.156 4.321 4.480 -0.005 0.000 0.264 147 M C 2.263 178.528 176.300 -0.058 0.000 1.063 147 M CA 1.692 56.956 55.300 -0.060 0.000 1.119 147 M CB -0.599 31.982 32.600 -0.031 0.000 1.377 147 M HN 0.222 nan 8.290 nan 0.000 0.415 148 T N 1.282 115.771 114.554 -0.108 0.000 2.708 148 T HA -0.139 4.208 4.350 -0.005 0.000 0.266 148 T C 1.713 176.383 174.700 -0.050 0.000 1.037 148 T CA 1.260 63.322 62.100 -0.064 0.000 1.146 148 T CB -0.328 68.453 68.868 -0.146 0.000 0.865 148 T HN 0.244 nan 8.240 nan 0.000 0.435 149 L N 1.364 122.395 121.223 -0.321 0.000 2.017 149 L HA -0.034 4.303 4.340 -0.005 0.000 0.208 149 L C 2.453 179.376 176.870 0.088 0.000 1.073 149 L CA 2.009 56.708 54.840 -0.236 0.000 0.745 149 L CB -0.662 41.145 42.059 -0.420 0.000 0.894 149 L HN 0.280 nan 8.230 nan 0.000 0.432 150 E N -0.818 119.406 120.200 0.040 0.000 2.110 150 E HA -0.259 4.088 4.350 -0.005 0.000 0.193 150 E C 1.645 178.336 176.600 0.152 0.000 0.988 150 E CA 1.522 57.981 56.400 0.097 0.000 0.804 150 E CB -0.075 29.616 29.700 -0.015 0.000 0.745 150 E HN 0.533 nan 8.360 nan 0.000 0.458 151 D N -0.564 119.893 120.400 0.096 0.000 2.263 151 D HA -0.122 4.515 4.640 -0.005 0.000 0.208 151 D C 0.925 177.210 176.300 -0.025 0.000 0.971 151 D CA 0.958 54.975 54.000 0.030 0.000 0.867 151 D CB -0.154 40.638 40.800 -0.014 0.000 0.929 151 D HN 0.373 nan 8.370 nan 0.000 0.492 152 H N -1.747 117.352 119.070 0.048 0.000 2.533 152 H HA 0.150 4.703 4.556 -0.006 0.000 0.271 152 H C -0.401 174.967 175.328 0.066 0.000 1.000 152 H CA -0.012 56.054 56.048 0.029 0.000 1.149 152 H CB -0.165 29.569 29.762 -0.047 0.000 1.375 152 H HN 0.104 nan 8.280 nan 0.000 0.582 153 Y N 0.504 120.899 120.300 0.158 0.000 2.334 153 Y HA 0.168 4.716 4.550 -0.003 0.000 0.328 153 Y C 0.527 176.581 175.900 0.256 0.000 1.130 153 Y CA -0.633 57.576 58.100 0.181 0.000 1.163 153 Y CB 0.666 39.166 38.460 0.068 0.000 1.207 153 Y HN 0.245 nan 8.280 nan 0.000 0.471 154 H N 2.286 121.466 119.070 0.183 0.000 2.742 154 H HA 0.227 4.779 4.556 -0.006 0.000 0.302 154 H C 0.430 175.824 175.328 0.110 0.000 1.069 154 H CA -0.041 56.078 56.048 0.119 0.000 1.446 154 H CB 1.375 31.207 29.762 0.116 0.000 1.462 154 H HN 0.963 nan 8.280 nan 0.000 0.499 155 A N 3.484 126.404 122.820 0.166 0.000 2.015 155 A HA -0.181 4.135 4.320 -0.005 0.000 0.219 155 A C 1.867 179.513 177.584 0.103 0.000 1.163 155 A CA 1.430 53.531 52.037 0.106 0.000 0.646 155 A CB -0.133 18.898 19.000 0.053 0.000 0.806 155 A HN 0.865 nan 8.150 nan 0.000 0.448 156 D N -0.458 120.012 120.400 0.118 0.000 2.349 156 D HA 0.026 4.663 4.640 -0.005 0.000 0.224 156 D C 0.076 176.451 176.300 0.125 0.000 1.029 156 D CA 0.203 54.264 54.000 0.103 0.000 0.879 156 D CB -0.311 40.543 40.800 0.089 0.000 0.906 156 D HN 0.154 nan 8.370 nan 0.000 0.528 157 V N 1.490 121.501 119.914 0.162 0.000 2.406 157 V HA 0.344 4.461 4.120 -0.005 0.000 0.272 157 V C 1.590 177.752 176.094 0.114 0.000 1.043 157 V CA -0.167 62.221 62.300 0.146 0.000 0.915 157 V CB 0.958 32.880 31.823 0.165 0.000 0.988 157 V HN 0.198 nan 8.190 nan 0.000 0.466 158 A N 4.428 127.307 122.820 0.099 0.000 1.883 158 A HA -0.201 4.116 4.320 -0.005 0.000 0.217 158 A C 1.831 179.483 177.584 0.113 0.000 1.186 158 A CA 2.149 54.239 52.037 0.088 0.000 0.624 158 A CB -0.411 18.631 19.000 0.070 0.000 0.822 158 A HN 0.924 nan 8.150 nan 0.000 0.444 159 Y N -1.201 119.065 120.300 -0.057 0.000 2.472 159 Y HA 0.194 4.741 4.550 -0.006 0.000 0.288 159 Y C 0.909 176.644 175.900 -0.276 0.000 1.154 159 Y CA 0.547 58.554 58.100 -0.155 0.000 1.238 159 Y CB 0.209 38.451 38.460 -0.363 0.000 1.287 159 Y HN 0.376 nan 8.280 nan 0.000 0.524 160 H N 2.082 121.152 119.070 0.001 0.000 3.268 160 H HA 0.160 4.714 4.556 -0.004 0.000 0.213 160 H C -0.680 174.667 175.328 0.032 0.000 1.858 160 H CA -0.070 55.885 56.048 -0.155 0.000 1.386 160 H CB -0.954 28.436 29.762 -0.621 0.000 1.734 160 H HN 0.424 nan 8.280 nan 0.000 0.612 161 N N -0.847 117.922 118.700 0.114 0.000 3.100 161 N HA 0.031 4.768 4.740 -0.005 0.000 0.344 161 N C 1.055 176.540 175.510 -0.041 0.000 1.413 161 N CA -0.933 52.223 53.050 0.177 0.000 0.752 161 N CB 0.311 38.866 38.487 0.112 0.000 1.519 161 N HN 0.115 nan 8.380 nan 0.000 0.620 162 N N 0.045 118.656 118.700 -0.147 0.000 2.364 162 N HA -0.113 4.624 4.740 -0.005 0.000 0.183 162 N C 1.138 176.463 175.510 -0.309 0.000 1.022 162 N CA 1.059 53.843 53.050 -0.444 0.000 0.883 162 N CB -0.407 37.944 38.487 -0.226 0.000 0.965 162 N HN 0.651 nan 8.380 nan 0.000 0.438 163 I N 0.412 120.899 120.570 -0.139 0.000 2.353 163 I HA -0.192 3.975 4.170 -0.005 0.000 0.248 163 I C 2.598 178.696 176.117 -0.032 0.000 1.119 163 I CA 1.140 62.387 61.300 -0.088 0.000 1.417 163 I CB -0.492 37.487 38.000 -0.036 0.000 1.078 163 I HN 0.165 nan 8.210 nan 0.000 0.421 164 H N 1.651 120.623 119.070 -0.164 0.000 2.353 164 H HA -0.092 4.460 4.556 -0.006 0.000 0.300 164 H C 2.154 177.312 175.328 -0.282 0.000 1.090 164 H CA 1.713 57.534 56.048 -0.377 0.000 1.327 164 H CB -0.018 29.398 29.762 -0.575 0.000 1.383 164 H HN 0.251 nan 8.280 nan 0.000 0.508 165 A N 1.144 123.705 122.820 -0.432 0.000 1.858 165 A HA -0.076 4.241 4.320 -0.005 0.000 0.216 165 A C 2.683 180.061 177.584 -0.343 0.000 1.190 165 A CA 1.987 53.748 52.037 -0.461 0.000 0.617 165 A CB -1.517 16.982 19.000 -0.836 0.000 0.827 165 A HN 0.644 nan 8.150 nan 0.000 0.443 166 A N -0.134 122.501 122.820 -0.308 0.000 1.908 166 A HA -0.229 4.088 4.320 -0.005 0.000 0.218 166 A C 1.844 179.307 177.584 -0.200 0.000 1.181 166 A CA 2.328 54.239 52.037 -0.212 0.000 0.627 166 A CB -0.747 18.145 19.000 -0.181 0.000 0.818 166 A HN 0.579 nan 8.150 nan 0.000 0.445 167 D N -0.500 119.758 120.400 -0.236 0.000 2.097 167 D HA -0.119 4.518 4.640 -0.005 0.000 0.195 167 D C 1.773 177.891 176.300 -0.302 0.000 0.989 167 D CA 1.625 55.476 54.000 -0.247 0.000 0.827 167 D CB -0.141 40.516 40.800 -0.239 0.000 0.966 167 D HN 0.148 nan 8.370 nan 0.000 0.456 168 V N -0.145 119.542 119.914 -0.379 0.000 2.427 168 V HA -0.183 3.934 4.120 -0.005 0.000 0.248 168 V C 2.644 178.619 176.094 -0.199 0.000 1.051 168 V CA 1.143 63.243 62.300 -0.334 0.000 1.048 168 V CB -0.320 31.240 31.823 -0.438 0.000 0.666 168 V HN 0.148 nan 8.190 nan 0.000 0.456 169 V N -0.184 119.638 119.914 -0.153 0.000 2.255 169 V HA -0.307 3.810 4.120 -0.005 0.000 0.247 169 V C 2.553 178.643 176.094 -0.008 0.000 1.051 169 V CA 2.364 64.629 62.300 -0.059 0.000 1.018 169 V CB -0.637 31.162 31.823 -0.040 0.000 0.641 169 V HN 0.555 nan 8.190 nan 0.000 0.445 170 Q N -0.184 119.590 119.800 -0.043 0.000 2.119 170 Q HA -0.168 4.169 4.340 -0.005 0.000 0.201 170 Q C 2.388 178.403 176.000 0.025 0.000 0.972 170 Q CA 2.150 57.962 55.803 0.016 0.000 0.847 170 Q CB -0.170 28.537 28.738 -0.052 0.000 0.903 170 Q HN 0.655 nan 8.270 nan 0.000 0.433 171 S N -0.061 115.572 115.700 -0.112 0.000 2.368 171 S HA -0.091 4.375 4.470 -0.005 0.000 0.224 171 S C 1.958 176.627 174.600 0.115 0.000 1.029 171 S CA 1.569 59.685 58.200 -0.140 0.000 0.988 171 S CB -0.313 62.699 63.200 -0.313 0.000 0.838 171 S HN 0.448 nan 8.310 nan 0.000 0.462 172 T N 0.612 115.191 114.554 0.042 0.000 2.821 172 T HA -0.126 4.221 4.350 -0.005 0.000 0.267 172 T C 1.725 176.492 174.700 0.113 0.000 1.046 172 T CA 1.625 63.752 62.100 0.046 0.000 1.139 172 T CB -0.397 68.462 68.868 -0.015 0.000 0.871 172 T HN 0.585 nan 8.240 nan 0.000 0.454 173 H N 0.954 120.052 119.070 0.048 0.000 2.387 173 H HA -0.007 4.546 4.556 -0.005 0.000 0.299 173 H C 1.920 177.315 175.328 0.112 0.000 1.090 173 H CA 1.360 57.448 56.048 0.066 0.000 1.332 173 H CB -0.552 29.241 29.762 0.053 0.000 1.386 173 H HN 0.153 nan 8.280 nan 0.000 0.516 174 V N 0.548 120.453 119.914 -0.014 0.000 2.323 174 V HA -0.193 3.924 4.120 -0.005 0.000 0.244 174 V C 2.735 178.889 176.094 0.099 0.000 1.041 174 V CA 1.655 63.968 62.300 0.022 0.000 1.025 174 V CB -0.630 31.396 31.823 0.338 0.000 0.656 174 V HN 0.392 nan 8.190 nan 0.000 0.451 175 L N -0.592 120.752 121.223 0.202 0.000 2.127 175 L HA -0.199 4.138 4.340 -0.005 0.000 0.211 175 L C 2.371 179.355 176.870 0.190 0.000 1.089 175 L CA 1.366 56.322 54.840 0.193 0.000 0.757 175 L CB -0.510 41.617 42.059 0.113 0.000 0.899 175 L HN 0.322 nan 8.230 nan 0.000 0.434 176 L N -1.144 120.151 121.223 0.121 0.000 2.141 176 L HA -0.153 4.184 4.340 -0.005 0.000 0.209 176 L C 2.253 179.197 176.870 0.123 0.000 1.094 176 L CA 0.848 55.772 54.840 0.140 0.000 0.763 176 L CB -0.219 41.901 42.059 0.101 0.000 0.908 176 L HN 0.154 nan 8.230 nan 0.000 0.437 177 S N -1.566 114.159 115.700 0.042 0.000 2.593 177 S HA -0.029 4.438 4.470 -0.005 0.000 0.217 177 S C 0.924 175.549 174.600 0.042 0.000 0.966 177 S CA 0.024 58.237 58.200 0.021 0.000 0.914 177 S CB -0.199 62.967 63.200 -0.056 0.000 0.776 177 S HN 0.348 nan 8.310 nan 0.000 0.523 178 T N 3.282 117.886 114.554 0.083 0.000 2.934 178 T HA 0.059 4.406 4.350 -0.005 0.000 0.306 178 T C -1.652 173.069 174.700 0.035 0.000 1.042 178 T CA -1.280 60.863 62.100 0.071 0.000 1.145 178 T CB 0.637 69.588 68.868 0.139 0.000 0.982 178 T HN 0.021 nan 8.240 nan 0.000 0.544 179 P HA -0.124 nan 4.420 nan 0.000 0.216 179 P C 1.199 178.478 177.300 -0.035 0.000 1.157 179 P CA 1.494 64.582 63.100 -0.020 0.000 0.880 179 P CB -0.052 31.627 31.700 -0.035 0.000 0.791 180 A N -1.611 121.178 122.820 -0.052 0.000 2.272 180 A HA -0.093 4.224 4.320 -0.005 0.000 0.213 180 A C 1.720 179.253 177.584 -0.084 0.000 1.183 180 A CA 1.202 53.191 52.037 -0.081 0.000 0.719 180 A CB -1.257 17.671 19.000 -0.120 0.000 0.771 180 A HN 0.212 nan 8.150 nan 0.000 0.484 181 L N -1.273 119.924 121.223 -0.043 0.000 3.016 181 L HA 0.189 4.526 4.340 -0.005 0.000 0.267 181 L C 0.566 177.411 176.870 -0.042 0.000 1.182 181 L CA -0.315 54.494 54.840 -0.051 0.000 0.997 181 L CB 0.196 42.297 42.059 0.069 0.000 1.354 181 L HN 0.396 nan 8.230 nan 0.000 0.569 182 E N 1.712 121.895 120.200 -0.027 0.000 2.529 182 E HA 0.021 4.367 4.350 -0.005 0.000 0.259 182 E C 1.145 177.723 176.600 -0.037 0.000 0.966 182 E CA 0.807 57.198 56.400 -0.015 0.000 0.937 182 E CB 0.515 30.205 29.700 -0.016 0.000 0.923 182 E HN 0.320 nan 8.360 nan 0.000 0.468 183 A N 2.776 125.588 122.820 -0.014 0.000 2.816 183 A HA -0.237 4.080 4.320 -0.005 0.000 0.270 183 A C 1.017 178.559 177.584 -0.070 0.000 1.413 183 A CA 1.131 53.155 52.037 -0.023 0.000 0.866 183 A CB -2.024 16.961 19.000 -0.025 0.000 1.032 183 A HN 0.457 nan 8.150 nan 0.000 0.642 184 V N -1.865 117.965 119.914 -0.141 0.000 2.426 184 V HA 0.135 4.252 4.120 -0.005 0.000 0.242 184 V C 1.228 177.106 176.094 -0.361 0.000 1.036 184 V CA 1.669 63.773 62.300 -0.327 0.000 1.044 184 V CB -0.361 31.120 31.823 -0.571 0.000 0.688 184 V HN 0.515 nan 8.190 nan 0.000 0.462 185 F N 1.006 120.969 119.950 0.022 0.000 2.377 185 F HA 0.469 4.993 4.527 -0.005 0.000 0.328 185 F C 1.041 176.864 175.800 0.039 0.000 1.094 185 F CA -0.928 57.090 58.000 0.031 0.000 1.093 185 F CB 0.681 39.703 39.000 0.038 0.000 1.214 185 F HN 0.014 nan 8.300 nan 0.000 0.518 186 T N -2.227 112.488 114.554 0.269 0.000 2.816 186 T HA 0.140 4.487 4.350 -0.005 0.000 0.282 186 T C 0.766 175.579 174.700 0.188 0.000 0.993 186 T CA -0.745 61.461 62.100 0.177 0.000 0.994 186 T CB 0.800 69.761 68.868 0.156 0.000 1.025 186 T HN 0.492 nan 8.240 nan 0.000 0.529 187 D N -0.109 120.396 120.400 0.175 0.000 2.178 187 D HA -0.073 4.564 4.640 -0.005 0.000 0.201 187 D C 1.861 178.391 176.300 0.384 0.000 0.980 187 D CA 0.707 54.851 54.000 0.240 0.000 0.842 187 D CB -0.181 40.700 40.800 0.135 0.000 0.948 187 D HN 0.375 nan 8.370 nan 0.000 0.472 188 L N 1.255 122.695 121.223 0.362 0.000 2.072 188 L HA -0.105 4.232 4.340 -0.005 0.000 0.205 188 L C 1.983 178.874 176.870 0.035 0.000 1.079 188 L CA 1.616 56.555 54.840 0.165 0.000 0.752 188 L CB -0.282 41.860 42.059 0.139 0.000 0.906 188 L HN -0.083 nan 8.230 nan 0.000 0.436 189 E N -0.551 119.697 120.200 0.081 0.000 2.150 189 E HA -0.212 4.135 4.350 -0.005 0.000 0.193 189 E C 2.276 178.840 176.600 -0.060 0.000 0.985 189 E CA 1.413 57.818 56.400 0.010 0.000 0.814 189 E CB -0.154 29.588 29.700 0.071 0.000 0.752 189 E HN 0.534 nan 8.360 nan 0.000 0.466 190 I N 0.705 121.284 120.570 0.015 0.000 2.202 190 I HA -0.244 3.922 4.170 -0.005 0.000 0.242 190 I C 2.412 178.521 176.117 -0.014 0.000 1.091 190 I CA 0.519 61.822 61.300 0.005 0.000 1.368 190 I CB -0.099 37.949 38.000 0.080 0.000 1.058 190 I HN 0.148 nan 8.210 nan 0.000 0.410 191 L N 1.191 122.400 121.223 -0.024 0.000 2.042 191 L HA -0.184 4.153 4.340 -0.005 0.000 0.210 191 L C 2.528 179.403 176.870 0.009 0.000 1.076 191 L CA 2.209 56.998 54.840 -0.084 0.000 0.749 191 L CB -0.810 41.073 42.059 -0.293 0.000 0.893 191 L HN 0.195 nan 8.230 nan 0.000 0.432 192 A N -0.424 122.381 122.820 -0.024 0.000 1.877 192 A HA -0.108 4.209 4.320 -0.005 0.000 0.216 192 A C 2.468 180.098 177.584 0.077 0.000 1.186 192 A CA 1.973 54.035 52.037 0.042 0.000 0.620 192 A CB -1.289 17.709 19.000 -0.004 0.000 0.822 192 A HN 0.592 nan 8.150 nan 0.000 0.443 193 A N -0.254 122.561 122.820 -0.008 0.000 1.933 193 A HA -0.083 4.234 4.320 -0.005 0.000 0.218 193 A C 2.129 179.726 177.584 0.021 0.000 1.175 193 A CA 1.596 53.612 52.037 -0.034 0.000 0.628 193 A CB -0.578 18.350 19.000 -0.119 0.000 0.814 193 A HN 0.517 nan 8.150 nan 0.000 0.444 194 I N -2.252 118.360 120.570 0.069 0.000 2.286 194 I HA -0.152 4.015 4.170 -0.005 0.000 0.245 194 I C 2.325 178.565 176.117 0.205 0.000 1.104 194 I CA 1.225 62.598 61.300 0.123 0.000 1.397 194 I CB -0.308 37.767 38.000 0.125 0.000 1.072 194 I HN 0.419 nan 8.210 nan 0.000 0.417 195 F N 2.008 122.031 119.950 0.122 0.000 2.146 195 F HA -0.157 4.366 4.527 -0.007 0.000 0.298 195 F C 2.469 178.320 175.800 0.086 0.000 1.096 195 F CA 1.258 59.351 58.000 0.156 0.000 1.275 195 F CB -0.367 38.751 39.000 0.197 0.000 1.008 195 F HN -0.015 nan 8.300 nan 0.000 0.480 196 A N -0.547 122.295 122.820 0.037 0.000 1.902 196 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 196 A C 2.378 179.927 177.584 -0.059 0.000 1.181 196 A CA 2.071 54.074 52.037 -0.057 0.000 0.623 196 A CB -1.270 17.748 19.000 0.029 0.000 0.818 196 A HN 0.426 nan 8.150 nan 0.000 0.443 197 S N -0.152 115.526 115.700 -0.036 0.000 2.368 197 S HA -0.042 4.425 4.470 -0.005 0.000 0.225 197 S C 2.312 176.936 174.600 0.040 0.000 1.030 197 S CA 1.173 59.347 58.200 -0.043 0.000 0.999 197 S CB -0.482 62.678 63.200 -0.066 0.000 0.844 197 S HN 0.807 nan 8.310 nan 0.000 0.459 198 A N 1.913 124.715 122.820 -0.030 0.000 1.877 198 A HA -0.059 4.258 4.320 -0.005 0.000 0.216 198 A C 2.079 179.646 177.584 -0.028 0.000 1.186 198 A CA 1.610 53.619 52.037 -0.046 0.000 0.620 198 A CB -0.717 18.261 19.000 -0.037 0.000 0.822 198 A HN 0.686 nan 8.150 nan 0.000 0.443 199 I N -3.135 117.325 120.570 -0.184 0.000 3.883 199 I HA 0.049 4.216 4.170 -0.005 0.000 0.326 199 I C 1.938 177.988 176.117 -0.112 0.000 1.283 199 I CA 0.780 61.975 61.300 -0.176 0.000 1.161 199 I CB -0.604 37.125 38.000 -0.452 0.000 1.012 199 I HN 0.516 nan 8.210 nan 0.000 0.421 200 H N 1.093 120.099 119.070 -0.106 0.000 2.492 200 H HA -0.155 4.397 4.556 -0.005 0.000 0.296 200 H C 0.067 175.222 175.328 -0.288 0.000 1.095 200 H CA 1.651 57.645 56.048 -0.091 0.000 1.281 200 H CB -0.182 29.560 29.762 -0.033 0.000 1.374 200 H HN 0.427 nan 8.280 nan 0.000 0.545 201 D N 0.991 120.832 120.400 -0.932 0.000 2.620 201 D HA 0.114 4.751 4.640 -0.005 0.000 0.260 201 D C -0.174 175.579 176.300 -0.910 0.000 1.367 201 D CA -0.280 52.987 54.000 -1.222 0.000 0.805 201 D CB 0.832 41.353 40.800 -0.465 0.000 1.096 201 D HN 0.127 nan 8.370 nan 0.000 0.488 202 V N 1.517 120.903 119.914 -0.881 0.000 2.673 202 V HA 0.006 4.123 4.120 -0.005 0.000 0.303 202 V C 0.664 176.509 176.094 -0.416 0.000 1.046 202 V CA 0.797 62.404 62.300 -1.155 0.000 1.126 202 V CB 0.784 32.185 31.823 -0.703 0.000 0.934 202 V HN 0.374 nan 8.190 nan 0.000 0.487 203 D N 3.217 123.397 120.400 -0.366 0.000 2.907 203 D HA -0.217 4.420 4.640 -0.005 0.000 0.226 203 D C 0.048 176.307 176.300 -0.068 0.000 1.141 203 D CA 1.210 55.217 54.000 0.011 0.000 0.779 203 D CB -1.565 39.318 40.800 0.139 0.000 1.095 203 D HN 0.893 nan 8.370 nan 0.000 0.430 204 H N 0.159 119.075 119.070 -0.256 0.000 2.848 204 H HA 0.179 4.733 4.556 -0.004 0.000 0.317 204 H C -1.501 173.543 175.328 -0.473 0.000 1.046 204 H CA -0.555 55.407 56.048 -0.142 0.000 1.470 204 H CB 1.327 31.054 29.762 -0.057 0.000 1.483 204 H HN 0.127 nan 8.280 nan 0.000 0.548 205 P HA 0.062 nan 4.420 nan 0.000 0.241 205 P C 0.636 178.011 177.300 0.126 0.000 1.191 205 P CA 1.189 64.270 63.100 -0.032 0.000 0.771 205 P CB 0.535 32.249 31.700 0.023 0.000 0.929 206 G N -0.260 108.765 108.800 0.373 0.000 2.141 206 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.242 206 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.242 206 G C 0.036 175.018 174.900 0.135 0.000 0.982 206 G CA 0.095 45.334 45.100 0.232 0.000 0.662 206 G HN 0.559 nan 8.290 nan 0.000 0.527 207 V N -1.962 118.014 119.914 0.104 0.000 2.962 207 V HA 0.945 5.062 4.120 -0.005 0.000 0.313 207 V C 0.615 176.718 176.094 0.015 0.000 1.099 207 V CA -0.175 62.076 62.300 -0.081 0.000 0.971 207 V CB 1.466 33.036 31.823 -0.422 0.000 1.028 207 V HN 1.441 nan 8.190 nan 0.000 0.430 208 S N 1.736 117.437 115.700 0.002 0.000 2.608 208 S HA 0.218 4.685 4.470 -0.005 0.000 0.261 208 S C 0.812 175.437 174.600 0.042 0.000 1.314 208 S CA 0.071 58.285 58.200 0.023 0.000 0.992 208 S CB 0.347 63.544 63.200 -0.006 0.000 0.935 208 S HN 0.819 nan 8.310 nan 0.000 0.564 209 N N 0.802 119.508 118.700 0.009 0.000 2.104 209 N HA -0.146 4.591 4.740 -0.005 0.000 0.190 209 N C 1.746 177.277 175.510 0.035 0.000 1.024 209 N CA 1.522 54.574 53.050 0.003 0.000 0.853 209 N CB -0.781 37.701 38.487 -0.008 0.000 1.008 209 N HN 0.748 nan 8.380 nan 0.000 0.424 210 Q N 0.210 120.035 119.800 0.041 0.000 2.135 210 Q HA -0.059 4.278 4.340 -0.005 0.000 0.204 210 Q C 1.813 177.851 176.000 0.064 0.000 0.981 210 Q CA 1.140 56.965 55.803 0.038 0.000 0.856 210 Q CB -0.533 28.221 28.738 0.026 0.000 0.902 210 Q HN 0.411 nan 8.270 nan 0.000 0.425 211 F N -0.382 119.544 119.950 -0.039 0.000 2.146 211 F HA -0.113 4.410 4.527 -0.006 0.000 0.298 211 F C 1.521 177.304 175.800 -0.028 0.000 1.096 211 F CA 1.200 59.182 58.000 -0.030 0.000 1.275 211 F CB -0.096 38.888 39.000 -0.026 0.000 1.008 211 F HN 0.079 nan 8.300 nan 0.000 0.480 212 L N -0.112 121.217 121.223 0.178 0.000 2.083 212 L HA -0.223 4.114 4.340 -0.005 0.000 0.209 212 L C 2.407 179.253 176.870 -0.039 0.000 1.083 212 L CA 1.300 56.178 54.840 0.063 0.000 0.752 212 L CB -0.658 41.436 42.059 0.058 0.000 0.899 212 L HN 0.207 nan 8.230 nan 0.000 0.433 213 I N -0.192 120.359 120.570 -0.031 0.000 2.202 213 I HA -0.249 3.918 4.170 -0.005 0.000 0.242 213 I C 2.132 178.200 176.117 -0.082 0.000 1.091 213 I CA 1.008 62.283 61.300 -0.043 0.000 1.368 213 I CB -0.382 37.605 38.000 -0.022 0.000 1.058 213 I HN 0.295 nan 8.210 nan 0.000 0.410 214 N N 0.456 119.086 118.700 -0.118 0.000 2.223 214 N HA -0.143 4.594 4.740 -0.005 0.000 0.185 214 N C 1.760 177.152 175.510 -0.197 0.000 1.016 214 N CA 1.937 54.896 53.050 -0.151 0.000 0.863 214 N CB -0.598 37.786 38.487 -0.171 0.000 0.983 214 N HN 0.458 nan 8.380 nan 0.000 0.429 215 T N -2.427 111.963 114.554 -0.272 0.000 3.129 215 T HA 0.098 4.445 4.350 -0.005 0.000 0.251 215 T C 0.201 174.817 174.700 -0.140 0.000 1.117 215 T CA -0.269 61.681 62.100 -0.251 0.000 1.034 215 T CB -0.114 68.539 68.868 -0.358 0.000 0.968 215 T HN -0.006 nan 8.240 nan 0.000 0.526 216 N N 1.828 120.462 118.700 -0.109 0.000 2.735 216 N HA -0.155 4.582 4.740 -0.005 0.000 0.248 216 N C 0.075 175.548 175.510 -0.061 0.000 1.083 216 N CA 0.921 53.928 53.050 -0.072 0.000 0.703 216 N CB -2.102 36.347 38.487 -0.062 0.000 1.005 216 N HN 0.917 nan 8.380 nan 0.000 0.550 217 S N -1.297 114.367 115.700 -0.061 0.000 2.576 217 S HA 0.072 4.539 4.470 -0.005 0.000 0.272 217 S C 1.379 175.951 174.600 -0.046 0.000 1.352 217 S CA -0.003 58.172 58.200 -0.043 0.000 1.021 217 S CB 1.691 64.876 63.200 -0.025 0.000 0.887 217 S HN 0.387 nan 8.310 nan 0.000 0.542 218 E N 0.794 120.966 120.200 -0.047 0.000 2.110 218 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 218 E C 1.715 178.263 176.600 -0.086 0.000 0.988 218 E CA 0.983 57.346 56.400 -0.062 0.000 0.804 218 E CB -0.212 29.456 29.700 -0.054 0.000 0.745 218 E HN 0.768 nan 8.360 nan 0.000 0.458 219 L N 0.234 121.405 121.223 -0.086 0.000 2.017 219 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 219 L C 2.641 179.504 176.870 -0.011 0.000 1.073 219 L CA 1.146 55.937 54.840 -0.083 0.000 0.745 219 L CB -0.458 41.523 42.059 -0.130 0.000 0.894 219 L HN 0.249 nan 8.230 nan 0.000 0.432 220 A N -0.285 122.527 122.820 -0.013 0.000 1.933 220 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 220 A C 2.252 179.829 177.584 -0.012 0.000 1.175 220 A CA 1.475 53.517 52.037 0.009 0.000 0.628 220 A CB -0.651 18.342 19.000 -0.012 0.000 0.814 220 A HN 0.430 nan 8.150 nan 0.000 0.444 221 L N -1.598 119.596 121.223 -0.048 0.000 2.093 221 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 221 L C 2.542 179.350 176.870 -0.103 0.000 1.085 221 L CA 1.968 56.771 54.840 -0.062 0.000 0.755 221 L CB -0.169 41.852 42.059 -0.063 0.000 0.904 221 L HN 0.477 nan 8.230 nan 0.000 0.435 222 M N -0.916 118.577 119.600 -0.178 0.000 2.132 222 M HA -0.197 4.280 4.480 -0.005 0.000 0.263 222 M C 1.090 177.125 176.300 -0.441 0.000 1.065 222 M CA 1.877 56.968 55.300 -0.348 0.000 1.122 222 M CB -0.351 31.943 32.600 -0.510 0.000 1.365 222 M HN 0.207 nan 8.290 nan 0.000 0.411 223 Y N 0.927 121.211 120.300 -0.027 0.000 2.532 223 Y HA 0.328 4.880 4.550 0.003 0.000 0.283 223 Y C 0.311 176.201 175.900 -0.017 0.000 1.181 223 Y CA -0.686 57.403 58.100 -0.018 0.000 1.256 223 Y CB -0.771 37.675 38.460 -0.023 0.000 1.112 223 Y HN 0.331 nan 8.280 nan 0.000 0.521 224 N N 1.277 120.016 118.700 0.064 0.000 2.727 224 N HA -0.244 4.492 4.740 -0.005 0.000 0.249 224 N C -0.599 174.941 175.510 0.049 0.000 1.048 224 N CA 1.360 54.436 53.050 0.042 0.000 0.714 224 N CB -1.074 37.437 38.487 0.040 0.000 0.959 224 N HN 0.478 nan 8.380 nan 0.000 0.544 225 D N -2.358 118.072 120.400 0.050 0.000 3.018 225 D HA -0.171 4.465 4.640 -0.005 0.000 0.224 225 D C -0.687 175.634 176.300 0.035 0.000 1.185 225 D CA 1.552 55.572 54.000 0.034 0.000 0.858 225 D CB -1.444 39.364 40.800 0.013 0.000 1.112 225 D HN 0.502 nan 8.370 nan 0.000 0.415 226 S N -0.324 115.408 115.700 0.054 0.000 2.498 226 S HA 0.419 4.886 4.470 -0.005 0.000 0.324 226 S C 0.380 174.985 174.600 0.008 0.000 1.071 226 S CA -0.505 57.716 58.200 0.034 0.000 1.113 226 S CB 1.967 65.193 63.200 0.043 0.000 0.976 226 S HN 0.155 nan 8.310 nan 0.000 0.462 227 S N 1.391 117.083 115.700 -0.012 0.000 3.550 227 S HA -0.141 4.326 4.470 -0.005 0.000 0.372 227 S C 1.405 175.931 174.600 -0.124 0.000 0.966 227 S CA 0.414 58.584 58.200 -0.049 0.000 1.229 227 S CB -1.667 61.507 63.200 -0.044 0.000 0.917 227 S HN 0.641 nan 8.310 nan 0.000 0.496 228 V N 0.618 120.481 119.914 -0.084 0.000 2.231 228 V HA -0.277 3.840 4.120 -0.005 0.000 0.248 228 V C 2.271 178.221 176.094 -0.241 0.000 1.054 228 V CA 2.560 64.803 62.300 -0.094 0.000 1.015 228 V CB -0.528 31.290 31.823 -0.009 0.000 0.638 228 V HN 0.689 nan 8.190 nan 0.000 0.444 229 L N -0.575 120.493 121.223 -0.258 0.000 2.017 229 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 229 L C 2.670 179.120 176.870 -0.701 0.000 1.073 229 L CA 1.591 56.140 54.840 -0.486 0.000 0.745 229 L CB -0.642 41.149 42.059 -0.447 0.000 0.894 229 L HN 0.324 nan 8.230 nan 0.000 0.432 230 E N 0.117 120.130 120.200 -0.311 0.000 2.058 230 E HA -0.208 4.138 4.350 -0.005 0.000 0.194 230 E C 1.995 178.484 176.600 -0.186 0.000 0.997 230 E CA 1.133 57.477 56.400 -0.095 0.000 0.801 230 E CB -0.289 29.420 29.700 0.014 0.000 0.746 230 E HN 0.347 nan 8.360 nan 0.000 0.450 231 N N -0.212 118.275 118.700 -0.355 0.000 2.166 231 N HA -0.178 4.558 4.740 -0.005 0.000 0.186 231 N C 1.811 177.046 175.510 -0.458 0.000 1.019 231 N CA 1.240 53.989 53.050 -0.502 0.000 0.856 231 N CB -0.241 37.613 38.487 -1.054 0.000 0.993 231 N HN 0.266 nan 8.380 nan 0.000 0.426 232 H N 0.806 119.509 119.070 -0.611 0.000 2.357 232 H HA -0.038 4.514 4.556 -0.007 0.000 0.301 232 H C 1.804 177.043 175.328 -0.149 0.000 1.082 232 H CA 1.689 57.574 56.048 -0.272 0.000 1.342 232 H CB -0.141 29.483 29.762 -0.231 0.000 1.389 232 H HN 0.288 nan 8.280 nan 0.000 0.511 233 H N -0.014 118.952 119.070 -0.174 0.000 2.352 233 H HA -0.115 4.438 4.556 -0.004 0.000 0.299 233 H C 2.605 177.825 175.328 -0.181 0.000 1.097 233 H CA 1.488 57.398 56.048 -0.230 0.000 1.311 233 H CB -0.517 29.158 29.762 -0.145 0.000 1.377 233 H HN 0.356 nan 8.280 nan 0.000 0.504 234 L N 0.092 121.336 121.223 0.036 0.000 2.017 234 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 234 L C 2.885 179.881 176.870 0.212 0.000 1.073 234 L CA 1.020 55.923 54.840 0.106 0.000 0.745 234 L CB -0.499 41.682 42.059 0.204 0.000 0.894 234 L HN 0.223 nan 8.230 nan 0.000 0.432 235 A N -0.506 122.404 122.820 0.151 0.000 1.902 235 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 235 A C 2.300 179.955 177.584 0.119 0.000 1.181 235 A CA 1.888 54.046 52.037 0.201 0.000 0.623 235 A CB -0.810 18.329 19.000 0.231 0.000 0.818 235 A HN 0.211 nan 8.150 nan 0.000 0.443 236 V N -0.141 119.733 119.914 -0.065 0.000 2.307 236 V HA -0.140 3.977 4.120 -0.005 0.000 0.245 236 V C 2.856 178.917 176.094 -0.056 0.000 1.045 236 V CA 1.843 64.072 62.300 -0.118 0.000 1.024 236 V CB -1.554 30.095 31.823 -0.291 0.000 0.651 236 V HN 0.600 nan 8.190 nan 0.000 0.449 237 G N -0.500 108.250 108.800 -0.083 0.000 2.469 237 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.219 237 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.219 237 G C 1.459 176.411 174.900 0.087 0.000 1.150 237 G CA 1.084 46.133 45.100 -0.085 0.000 0.763 237 G HN 0.450 nan 8.290 nan 0.000 0.561 238 F N 0.783 120.867 119.950 0.223 0.000 2.187 238 F HA 0.186 4.710 4.527 -0.005 0.000 0.295 238 F C 2.679 178.581 175.800 0.169 0.000 1.091 238 F CA 1.114 59.260 58.000 0.244 0.000 1.308 238 F CB -0.208 38.902 39.000 0.182 0.000 1.030 238 F HN 0.018 nan 8.300 nan 0.000 0.487 239 K N 0.314 120.883 120.400 0.282 0.000 2.103 239 K HA -0.152 4.165 4.320 -0.005 0.000 0.207 239 K C 1.930 178.603 176.600 0.122 0.000 1.048 239 K CA 1.169 57.555 56.287 0.165 0.000 0.930 239 K CB -0.488 32.072 32.500 0.100 0.000 0.716 239 K HN 0.275 nan 8.250 nan 0.000 0.444 240 L N 1.019 122.302 121.223 0.101 0.000 2.450 240 L HA -0.147 4.190 4.340 -0.005 0.000 0.224 240 L C 1.877 178.887 176.870 0.233 0.000 1.149 240 L CA 0.537 55.414 54.840 0.061 0.000 0.816 240 L CB -0.326 41.675 42.059 -0.097 0.000 0.932 240 L HN 0.207 nan 8.230 nan 0.000 0.449 241 L N -0.782 120.612 121.223 0.286 0.000 2.376 241 L HA -0.155 4.182 4.340 -0.005 0.000 0.219 241 L C 2.171 179.108 176.870 0.113 0.000 1.133 241 L CA 0.797 55.744 54.840 0.179 0.000 0.816 241 L CB -0.287 41.832 42.059 0.100 0.000 0.933 241 L HN 0.387 nan 8.230 nan 0.000 0.449 242 Q N -0.467 119.399 119.800 0.110 0.000 2.425 242 Q HA 0.056 4.393 4.340 -0.005 0.000 0.204 242 Q C 0.286 176.322 176.000 0.060 0.000 0.933 242 Q CA 0.040 55.888 55.803 0.075 0.000 0.939 242 Q CB 0.345 29.127 28.738 0.072 0.000 1.044 242 Q HN 0.529 nan 8.270 nan 0.000 0.513 243 E N 1.475 121.713 120.200 0.065 0.000 2.391 243 E HA 0.004 4.351 4.350 -0.005 0.000 0.255 243 E C -0.253 176.375 176.600 0.047 0.000 1.187 243 E CA -0.343 56.087 56.400 0.050 0.000 0.941 243 E CB 0.506 30.230 29.700 0.041 0.000 1.010 243 E HN -0.051 nan 8.360 nan 0.000 0.458 244 E N 1.723 121.946 120.200 0.038 0.000 2.585 244 E HA -0.191 4.156 4.350 -0.005 0.000 0.252 244 E C -0.202 176.416 176.600 0.030 0.000 0.981 244 E CA 0.760 57.178 56.400 0.030 0.000 0.943 244 E CB -0.439 29.276 29.700 0.025 0.000 0.923 244 E HN 0.620 nan 8.360 nan 0.000 0.486 245 N N 3.107 121.821 118.700 0.024 0.000 2.727 245 N HA -0.272 4.465 4.740 -0.005 0.000 0.249 245 N C -0.526 174.998 175.510 0.024 0.000 1.048 245 N CA 0.488 53.547 53.050 0.016 0.000 0.714 245 N CB -1.114 37.381 38.487 0.013 0.000 0.959 245 N HN 0.502 nan 8.380 nan 0.000 0.544 246 C N -0.509 118.816 119.300 0.041 0.000 3.183 246 C HA 0.154 4.611 4.460 -0.005 0.000 0.285 246 C C 0.605 175.591 174.990 -0.006 0.000 1.313 246 C CA -0.341 58.733 59.018 0.093 0.000 1.711 246 C CB -0.463 27.388 27.740 0.184 0.000 2.135 246 C HN 0.454 nan 8.230 nan 0.000 0.651 247 D N 2.007 122.370 120.400 -0.061 0.000 2.470 247 D HA 0.136 4.773 4.640 -0.005 0.000 0.226 247 D C 1.288 177.436 176.300 -0.253 0.000 1.196 247 D CA -0.198 53.714 54.000 -0.147 0.000 0.979 247 D CB -0.090 40.682 40.800 -0.048 0.000 1.059 247 D HN 0.601 nan 8.370 nan 0.000 0.515 248 I N -1.075 119.173 120.570 -0.536 0.000 3.176 248 I HA 0.009 4.175 4.170 -0.005 0.000 0.275 248 I C 0.205 176.008 176.117 -0.524 0.000 1.298 248 I CA 0.551 61.500 61.300 -0.585 0.000 1.445 248 I CB -0.300 37.200 38.000 -0.834 0.000 1.075 248 I HN 0.024 nan 8.210 nan 0.000 0.482 249 F N 1.800 121.643 119.950 -0.178 0.000 2.654 249 F HA 0.202 4.725 4.527 -0.007 0.000 0.303 249 F C 2.192 177.949 175.800 -0.072 0.000 1.099 249 F CA -0.744 57.168 58.000 -0.147 0.000 1.270 249 F CB -0.565 38.311 39.000 -0.205 0.000 1.024 249 F HN 0.202 nan 8.300 nan 0.000 0.548 250 Q N -0.320 119.517 119.800 0.061 0.000 2.368 250 Q HA -0.152 4.185 4.340 -0.005 0.000 0.210 250 Q C 0.513 176.551 176.000 0.064 0.000 0.982 250 Q CA 1.522 57.355 55.803 0.051 0.000 0.884 250 Q CB -0.289 28.458 28.738 0.015 0.000 0.933 250 Q HN 0.214 nan 8.270 nan 0.000 0.460 251 N N -0.191 118.562 118.700 0.089 0.000 2.187 251 N HA 0.185 4.922 4.740 -0.005 0.000 0.212 251 N C -0.803 174.777 175.510 0.117 0.000 1.152 251 N CA -0.082 53.023 53.050 0.092 0.000 0.872 251 N CB 0.561 39.102 38.487 0.091 0.000 1.025 251 N HN 0.124 nan 8.380 nan 0.000 0.514 252 L N 1.138 122.437 121.223 0.127 0.000 2.395 252 L HA 0.200 4.537 4.340 -0.005 0.000 0.269 252 L C 1.383 178.291 176.870 0.063 0.000 1.133 252 L CA -0.097 54.811 54.840 0.115 0.000 0.812 252 L CB 0.809 42.898 42.059 0.050 0.000 1.125 252 L HN 0.087 nan 8.230 nan 0.000 0.452 253 T N -1.082 113.504 114.554 0.054 0.000 2.766 253 T HA 0.175 4.522 4.350 -0.005 0.000 0.295 253 T C 1.116 175.819 174.700 0.004 0.000 1.024 253 T CA -0.442 61.675 62.100 0.029 0.000 1.018 253 T CB 0.482 69.368 68.868 0.029 0.000 1.002 253 T HN 0.581 nan 8.240 nan 0.000 0.532 254 K N 0.409 120.807 120.400 -0.002 0.000 2.063 254 K HA -0.146 4.171 4.320 -0.005 0.000 0.208 254 K C 2.351 178.933 176.600 -0.030 0.000 1.048 254 K CA 1.527 57.803 56.287 -0.018 0.000 0.928 254 K CB -0.212 32.279 32.500 -0.015 0.000 0.713 254 K HN 0.638 nan 8.250 nan 0.000 0.442 255 K N 1.540 121.928 120.400 -0.019 0.000 2.057 255 K HA -0.196 4.121 4.320 -0.005 0.000 0.207 255 K C 2.197 178.779 176.600 -0.030 0.000 1.049 255 K CA 1.464 57.738 56.287 -0.022 0.000 0.931 255 K CB 0.099 32.594 32.500 -0.007 0.000 0.714 255 K HN 0.172 nan 8.250 nan 0.000 0.440 256 Q N -0.061 119.727 119.800 -0.020 0.000 2.050 256 Q HA -0.148 4.188 4.340 -0.005 0.000 0.202 256 Q C 2.263 178.190 176.000 -0.121 0.000 0.980 256 Q CA 1.489 57.269 55.803 -0.037 0.000 0.840 256 Q CB -0.072 28.672 28.738 0.010 0.000 0.898 256 Q HN 0.271 nan 8.270 nan 0.000 0.424 257 R N 0.584 121.008 120.500 -0.126 0.000 2.091 257 R HA -0.204 4.133 4.340 -0.005 0.000 0.238 257 R C 2.404 178.608 176.300 -0.161 0.000 1.136 257 R CA 1.636 57.624 56.100 -0.186 0.000 0.959 257 R CB -0.304 29.926 30.300 -0.116 0.000 0.856 257 R HN 0.374 nan 8.270 nan 0.000 0.437 258 Q N 0.197 119.931 119.800 -0.109 0.000 2.061 258 Q HA -0.191 4.145 4.340 -0.005 0.000 0.204 258 Q C 2.093 178.037 176.000 -0.093 0.000 0.984 258 Q CA 2.156 57.901 55.803 -0.097 0.000 0.846 258 Q CB -0.096 28.598 28.738 -0.073 0.000 0.902 258 Q HN 0.209 nan 8.270 nan 0.000 0.421 259 S N -0.275 115.378 115.700 -0.079 0.000 2.377 259 S HA -0.108 4.359 4.470 -0.005 0.000 0.223 259 S C 1.904 176.481 174.600 -0.039 0.000 1.030 259 S CA 0.814 58.985 58.200 -0.048 0.000 0.970 259 S CB -0.321 62.869 63.200 -0.017 0.000 0.830 259 S HN 0.460 nan 8.310 nan 0.000 0.473 260 L N 2.493 123.649 121.223 -0.112 0.000 2.012 260 L HA -0.002 4.335 4.340 -0.005 0.000 0.210 260 L C 2.470 179.307 176.870 -0.055 0.000 1.073 260 L CA 2.257 57.003 54.840 -0.158 0.000 0.748 260 L CB -0.965 40.847 42.059 -0.412 0.000 0.891 260 L HN 0.349 nan 8.230 nan 0.000 0.431 261 R N -0.275 120.180 120.500 -0.074 0.000 2.083 261 R HA -0.249 4.088 4.340 -0.005 0.000 0.237 261 R C 2.512 178.846 176.300 0.058 0.000 1.137 261 R CA 2.128 58.228 56.100 0.000 0.000 0.951 261 R CB -0.359 29.813 30.300 -0.214 0.000 0.851 261 R HN 0.451 nan 8.270 nan 0.000 0.434 262 K N 0.112 120.518 120.400 0.009 0.000 2.063 262 K HA -0.163 4.153 4.320 -0.005 0.000 0.208 262 K C 2.144 178.831 176.600 0.145 0.000 1.048 262 K CA 1.954 58.268 56.287 0.045 0.000 0.928 262 K CB -0.056 32.431 32.500 -0.021 0.000 0.713 262 K HN 0.238 nan 8.250 nan 0.000 0.442 263 M N 0.235 119.935 119.600 0.167 0.000 2.117 263 M HA -0.157 4.320 4.480 -0.005 0.000 0.262 263 M C 2.176 178.564 176.300 0.148 0.000 1.065 263 M CA 1.239 56.650 55.300 0.185 0.000 1.114 263 M CB -0.163 32.518 32.600 0.135 0.000 1.361 263 M HN -0.009 nan 8.290 nan 0.000 0.408 264 V N 0.924 120.950 119.914 0.187 0.000 2.295 264 V HA -0.265 3.852 4.120 -0.005 0.000 0.246 264 V C 2.244 178.474 176.094 0.227 0.000 1.049 264 V CA 1.772 64.212 62.300 0.234 0.000 1.024 264 V CB -0.583 31.480 31.823 0.400 0.000 0.648 264 V HN 0.420 nan 8.190 nan 0.000 0.447 265 I N 0.085 120.815 120.570 0.265 0.000 2.163 265 I HA -0.254 3.913 4.170 -0.005 0.000 0.243 265 I C 2.327 178.526 176.117 0.137 0.000 1.085 265 I CA 1.747 63.174 61.300 0.212 0.000 1.347 265 I CB -0.563 37.535 38.000 0.163 0.000 1.044 265 I HN 0.308 nan 8.210 nan 0.000 0.408 266 D N 0.902 121.380 120.400 0.130 0.000 2.149 266 D HA -0.152 4.485 4.640 -0.005 0.000 0.198 266 D C 2.220 178.559 176.300 0.065 0.000 0.990 266 D CA 1.385 55.447 54.000 0.102 0.000 0.839 266 D CB -0.158 40.725 40.800 0.138 0.000 0.948 266 D HN 0.358 nan 8.370 nan 0.000 0.460 267 I N 0.095 120.703 120.570 0.063 0.000 2.233 267 I HA -0.195 3.972 4.170 -0.005 0.000 0.243 267 I C 2.351 178.492 176.117 0.041 0.000 1.093 267 I CA 0.532 61.849 61.300 0.028 0.000 1.380 267 I CB -0.051 37.956 38.000 0.012 0.000 1.067 267 I HN -0.116 nan 8.210 nan 0.000 0.413 268 V N 1.026 120.984 119.914 0.074 0.000 2.427 268 V HA -0.234 3.883 4.120 -0.005 0.000 0.248 268 V C 2.338 178.491 176.094 0.098 0.000 1.051 268 V CA 1.441 63.802 62.300 0.101 0.000 1.048 268 V CB -0.487 31.407 31.823 0.119 0.000 0.666 268 V HN 0.372 nan 8.190 nan 0.000 0.456 269 L N 0.307 121.575 121.223 0.075 0.000 2.265 269 L HA -0.126 4.211 4.340 -0.005 0.000 0.215 269 L C 2.480 179.371 176.870 0.035 0.000 1.117 269 L CA 1.291 56.161 54.840 0.051 0.000 0.782 269 L CB -0.619 41.464 42.059 0.041 0.000 0.914 269 L HN 0.381 nan 8.230 nan 0.000 0.441 270 A N -0.378 122.455 122.820 0.021 0.000 2.206 270 A HA -0.082 4.235 4.320 -0.005 0.000 0.211 270 A C 2.204 179.763 177.584 -0.042 0.000 1.158 270 A CA 1.272 53.291 52.037 -0.028 0.000 0.761 270 A CB -0.617 18.353 19.000 -0.050 0.000 0.801 270 A HN 0.487 nan 8.150 nan 0.000 0.473 271 T N -2.383 112.202 114.554 0.051 0.000 3.118 271 T HA -0.017 4.330 4.350 -0.005 0.000 0.260 271 T C 0.564 175.359 174.700 0.157 0.000 1.139 271 T CA 0.377 62.558 62.100 0.135 0.000 1.085 271 T CB -0.363 68.636 68.868 0.219 0.000 0.934 271 T HN 0.325 nan 8.240 nan 0.000 0.518 272 D N 1.372 121.832 120.400 0.100 0.000 2.401 272 D HA 0.038 4.675 4.640 -0.005 0.000 0.254 272 D C 1.210 177.569 176.300 0.098 0.000 1.192 272 D CA -0.260 53.798 54.000 0.097 0.000 0.885 272 D CB 0.806 41.639 40.800 0.056 0.000 1.147 272 D HN -0.030 nan 8.370 nan 0.000 0.478 273 M N 2.644 122.327 119.600 0.138 0.000 2.346 273 M HA -0.177 4.299 4.480 -0.005 0.000 0.263 273 M C 2.073 178.458 176.300 0.141 0.000 1.064 273 M CA 0.854 56.253 55.300 0.165 0.000 1.083 273 M CB -1.250 31.439 32.600 0.148 0.000 1.399 273 M HN 0.502 nan 8.290 nan 0.000 0.435 274 S N -0.077 115.679 115.700 0.093 0.000 2.442 274 S HA -0.134 4.333 4.470 -0.005 0.000 0.236 274 S C 1.570 176.211 174.600 0.068 0.000 1.007 274 S CA 0.948 59.193 58.200 0.075 0.000 0.965 274 S CB -0.343 62.886 63.200 0.049 0.000 0.773 274 S HN 0.527 nan 8.310 nan 0.000 0.504 275 K N -0.331 120.099 120.400 0.051 0.000 2.372 275 K HA 0.221 4.538 4.320 -0.005 0.000 0.200 275 K C 1.375 177.963 176.600 -0.019 0.000 1.022 275 K CA 0.155 56.446 56.287 0.007 0.000 1.125 275 K CB 0.017 32.502 32.500 -0.025 0.000 0.855 275 K HN 0.517 nan 8.250 nan 0.000 0.524 276 H N 1.485 120.530 119.070 -0.042 0.000 2.270 276 H HA -0.088 4.465 4.556 -0.006 0.000 0.299 276 H C 1.914 177.259 175.328 0.029 0.000 1.077 276 H CA 1.937 57.975 56.048 -0.017 0.000 1.294 276 H CB 0.207 30.052 29.762 0.139 0.000 1.371 276 H HN -0.050 nan 8.280 nan 0.000 0.491 277 M N 0.630 120.222 119.600 -0.014 0.000 2.082 277 M HA -0.212 4.265 4.480 -0.005 0.000 0.258 277 M C 1.936 178.180 176.300 -0.093 0.000 1.069 277 M CA 1.408 56.675 55.300 -0.055 0.000 1.102 277 M CB -1.086 31.552 32.600 0.063 0.000 1.336 277 M HN 0.435 nan 8.290 nan 0.000 0.404 278 N N 0.420 119.086 118.700 -0.057 0.000 2.166 278 N HA -0.062 4.674 4.740 -0.005 0.000 0.186 278 N C 1.973 177.435 175.510 -0.079 0.000 1.019 278 N CA 1.015 54.035 53.050 -0.050 0.000 0.856 278 N CB -0.365 38.106 38.487 -0.027 0.000 0.993 278 N HN 0.374 nan 8.380 nan 0.000 0.426 279 L N 0.336 121.484 121.223 -0.126 0.000 2.017 279 L HA -0.163 4.173 4.340 -0.005 0.000 0.208 279 L C 2.291 179.093 176.870 -0.114 0.000 1.073 279 L CA 0.732 55.495 54.840 -0.129 0.000 0.745 279 L CB -0.351 41.587 42.059 -0.201 0.000 0.894 279 L HN 0.138 nan 8.230 nan 0.000 0.432 280 L N 0.013 121.122 121.223 -0.191 0.000 1.989 280 L HA -0.184 4.152 4.340 -0.005 0.000 0.211 280 L C 2.646 179.473 176.870 -0.070 0.000 1.071 280 L CA 2.118 56.873 54.840 -0.143 0.000 0.749 280 L CB -0.852 41.067 42.059 -0.232 0.000 0.890 280 L HN 0.177 nan 8.230 nan 0.000 0.431 281 A N -0.642 122.138 122.820 -0.066 0.000 1.859 281 A HA -0.290 4.027 4.320 -0.005 0.000 0.217 281 A C 2.085 179.653 177.584 -0.026 0.000 1.198 281 A CA 2.206 54.223 52.037 -0.034 0.000 0.629 281 A CB -1.130 17.855 19.000 -0.025 0.000 0.830 281 A HN 0.600 nan 8.150 nan 0.000 0.446 282 D N -0.620 119.763 120.400 -0.028 0.000 2.149 282 D HA -0.150 4.487 4.640 -0.005 0.000 0.198 282 D C 1.866 178.157 176.300 -0.016 0.000 0.990 282 D CA 1.551 55.539 54.000 -0.019 0.000 0.839 282 D CB -0.323 40.467 40.800 -0.018 0.000 0.948 282 D HN 0.340 nan 8.370 nan 0.000 0.460 283 L N 1.613 122.827 121.223 -0.014 0.000 2.042 283 L HA -0.179 4.157 4.340 -0.005 0.000 0.210 283 L C 2.056 178.917 176.870 -0.016 0.000 1.076 283 L CA 1.774 56.613 54.840 -0.001 0.000 0.749 283 L CB -0.321 41.752 42.059 0.024 0.000 0.893 283 L HN -0.145 nan 8.230 nan 0.000 0.432 284 K N -1.307 119.083 120.400 -0.017 0.000 2.026 284 K HA -0.150 4.167 4.320 -0.005 0.000 0.208 284 K C 1.907 178.492 176.600 -0.025 0.000 1.048 284 K CA 1.942 58.217 56.287 -0.020 0.000 0.929 284 K CB -0.578 31.914 32.500 -0.014 0.000 0.713 284 K HN 0.373 nan 8.250 nan 0.000 0.439 285 T N 1.865 116.407 114.554 -0.020 0.000 2.685 285 T HA -0.234 4.113 4.350 -0.005 0.000 0.268 285 T C 1.720 176.405 174.700 -0.026 0.000 1.034 285 T CA 1.703 63.791 62.100 -0.020 0.000 1.149 285 T CB -0.163 68.696 68.868 -0.015 0.000 0.860 285 T HN 0.284 nan 8.240 nan 0.000 0.449 286 M N 0.790 120.373 119.600 -0.029 0.000 2.229 286 M HA -0.068 4.408 4.480 -0.005 0.000 0.264 286 M C 1.955 178.224 176.300 -0.053 0.000 1.063 286 M CA 1.250 56.527 55.300 -0.037 0.000 1.114 286 M CB -0.155 32.423 32.600 -0.036 0.000 1.387 286 M HN 0.084 nan 8.290 nan 0.000 0.420 287 V N 0.636 120.516 119.914 -0.056 0.000 2.759 287 V HA -0.211 3.905 4.120 -0.005 0.000 0.256 287 V C 1.783 177.842 176.094 -0.057 0.000 1.080 287 V CA 1.734 63.993 62.300 -0.069 0.000 1.101 287 V CB -0.751 31.032 31.823 -0.067 0.000 0.698 287 V HN 0.541 nan 8.190 nan 0.000 0.477 288 E N -0.263 119.910 120.200 -0.044 0.000 2.140 288 E HA -0.061 4.285 4.350 -0.005 0.000 0.191 288 E C 1.708 178.286 176.600 -0.036 0.000 0.973 288 E CA 1.217 57.595 56.400 -0.038 0.000 0.829 288 E CB -0.029 29.654 29.700 -0.029 0.000 0.781 288 E HN 0.477 nan 8.360 nan 0.000 0.466 289 T N 1.469 116.002 114.554 -0.035 0.000 3.235 289 T HA 0.045 4.391 4.350 -0.005 0.000 0.251 289 T C 0.357 175.033 174.700 -0.040 0.000 1.060 289 T CA -0.126 61.955 62.100 -0.032 0.000 0.949 289 T CB -0.094 68.758 68.868 -0.026 0.000 1.020 289 T HN -0.018 nan 8.240 nan 0.000 0.564 290 K N 3.132 123.503 120.400 -0.049 0.000 2.365 290 K HA -0.075 4.242 4.320 -0.005 0.000 0.268 290 K C -0.366 176.201 176.600 -0.054 0.000 1.173 290 K CA 0.504 56.755 56.287 -0.060 0.000 1.204 290 K CB 0.181 32.640 32.500 -0.069 0.000 0.832 290 K HN -0.073 nan 8.250 nan 0.000 0.481 291 K N 4.216 124.583 120.400 -0.055 0.000 2.263 291 K HA 0.174 4.490 4.320 -0.005 0.000 0.272 291 K C -0.170 176.394 176.600 -0.059 0.000 1.033 291 K CA -0.503 55.754 56.287 -0.050 0.000 0.884 291 K CB 1.662 34.136 32.500 -0.044 0.000 1.107 291 K HN 0.370 nan 8.250 nan 0.000 0.460 292 V N 1.970 121.852 119.914 -0.054 0.000 3.596 292 V HA 0.397 4.514 4.120 -0.005 0.000 0.288 292 V C 0.298 176.359 176.094 -0.054 0.000 1.021 292 V CA -0.019 62.246 62.300 -0.058 0.000 1.020 292 V CB 1.864 33.657 31.823 -0.049 0.000 1.243 292 V HN 0.882 nan 8.190 nan 0.000 0.433 293 T N -0.748 113.773 114.554 -0.054 0.000 2.831 293 T HA 0.320 4.667 4.350 -0.005 0.000 0.287 293 T C 0.991 175.666 174.700 -0.041 0.000 1.070 293 T CA 0.314 62.384 62.100 -0.050 0.000 1.010 293 T CB 1.637 70.469 68.868 -0.059 0.000 1.264 293 T HN 0.728 nan 8.240 nan 0.000 0.532 294 S N 0.689 116.368 115.700 -0.036 0.000 2.400 294 S HA -0.081 4.386 4.470 -0.005 0.000 0.232 294 S C 1.907 176.488 174.600 -0.031 0.000 1.025 294 S CA 1.565 59.747 58.200 -0.030 0.000 0.993 294 S CB -0.334 62.851 63.200 -0.026 0.000 0.808 294 S HN 0.649 nan 8.310 nan 0.000 0.478 295 S N -0.508 115.170 115.700 -0.036 0.000 2.593 295 S HA 0.319 4.786 4.470 -0.005 0.000 0.217 295 S C 1.420 175.996 174.600 -0.039 0.000 0.966 295 S CA 0.759 58.938 58.200 -0.036 0.000 0.914 295 S CB -0.427 62.751 63.200 -0.038 0.000 0.776 295 S HN 0.750 nan 8.310 nan 0.000 0.523 296 G N 0.276 109.051 108.800 -0.042 0.000 2.205 296 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.261 296 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.261 296 G C 0.210 175.076 174.900 -0.056 0.000 0.980 296 G CA 0.353 45.426 45.100 -0.044 0.000 0.632 296 G HN 0.571 nan 8.290 nan 0.000 0.533 297 V N 1.501 121.377 119.914 -0.064 0.000 3.083 297 V HA 0.641 4.758 4.120 -0.005 0.000 0.306 297 V C 1.290 177.326 176.094 -0.096 0.000 1.077 297 V CA -0.495 61.756 62.300 -0.081 0.000 1.073 297 V CB 1.449 33.222 31.823 -0.085 0.000 1.081 297 V HN 0.472 nan 8.190 nan 0.000 0.474 298 L N 2.318 123.469 121.223 -0.121 0.000 2.483 298 L HA 0.263 4.600 4.340 -0.005 0.000 0.275 298 L C -0.384 176.406 176.870 -0.135 0.000 1.220 298 L CA 0.384 55.145 54.840 -0.132 0.000 0.833 298 L CB 0.421 42.383 42.059 -0.161 0.000 1.102 298 L HN 0.611 nan 8.230 nan 0.000 0.490 299 L N 5.343 126.498 121.223 -0.113 0.000 2.325 299 L HA 0.584 4.921 4.340 -0.005 0.000 0.281 299 L C -1.513 175.301 176.870 -0.094 0.000 1.004 299 L CA -0.110 54.670 54.840 -0.100 0.000 0.823 299 L CB 1.095 43.111 42.059 -0.071 0.000 1.236 299 L HN 0.515 nan 8.230 nan 0.000 0.415 300 L N 5.390 126.552 121.223 -0.102 0.000 2.415 300 L HA 0.449 4.785 4.340 -0.005 0.000 0.268 300 L C -0.168 176.675 176.870 -0.043 0.000 0.984 300 L CA -0.571 54.225 54.840 -0.073 0.000 0.853 300 L CB 1.565 43.567 42.059 -0.095 0.000 1.215 300 L HN 0.525 nan 8.230 nan 0.000 0.419 301 D N 1.112 121.500 120.400 -0.020 0.000 2.113 301 D HA -0.053 4.584 4.640 -0.005 0.000 0.206 301 D C 0.621 176.937 176.300 0.027 0.000 0.979 301 D CA 1.321 55.321 54.000 -0.001 0.000 0.862 301 D CB 0.027 40.827 40.800 0.001 0.000 1.013 301 D HN 0.630 nan 8.370 nan 0.000 0.455 302 N N -0.694 118.029 118.700 0.038 0.000 2.445 302 N HA -0.019 4.718 4.740 -0.005 0.000 0.264 302 N C 0.601 176.175 175.510 0.107 0.000 1.227 302 N CA -0.576 52.520 53.050 0.077 0.000 0.963 302 N CB 0.385 38.915 38.487 0.072 0.000 1.188 302 N HN 0.019 nan 8.380 nan 0.000 0.491 303 Y N 0.504 120.825 120.300 0.035 0.000 2.207 303 Y HA -0.225 4.322 4.550 -0.005 0.000 0.287 303 Y C 2.469 178.399 175.900 0.050 0.000 1.156 303 Y CA 1.971 60.099 58.100 0.047 0.000 1.182 303 Y CB -0.457 38.024 38.460 0.034 0.000 0.979 303 Y HN 0.690 nan 8.280 nan 0.000 0.521 304 S N -0.227 115.544 115.700 0.118 0.000 2.370 304 S HA -0.206 4.261 4.470 -0.005 0.000 0.226 304 S C 1.744 176.324 174.600 -0.034 0.000 1.033 304 S CA 1.864 60.090 58.200 0.043 0.000 1.011 304 S CB -0.461 62.789 63.200 0.084 0.000 0.852 304 S HN 0.627 nan 8.310 nan 0.000 0.457 305 D N 0.552 120.945 120.400 -0.013 0.000 2.123 305 D HA -0.009 4.628 4.640 -0.005 0.000 0.200 305 D C 2.305 178.604 176.300 -0.002 0.000 0.976 305 D CA 0.750 54.745 54.000 -0.009 0.000 0.831 305 D CB -0.236 40.561 40.800 -0.005 0.000 0.974 305 D HN 0.409 nan 8.370 nan 0.000 0.469 306 R N 0.267 120.759 120.500 -0.014 0.000 2.070 306 R HA -0.113 4.224 4.340 -0.005 0.000 0.233 306 R C 2.348 178.640 176.300 -0.014 0.000 1.137 306 R CA 0.758 56.905 56.100 0.078 0.000 0.945 306 R CB -0.394 29.946 30.300 0.067 0.000 0.845 306 R HN 0.104 nan 8.270 nan 0.000 0.430 307 I N 1.310 121.702 120.570 -0.298 0.000 2.361 307 I HA -0.257 3.910 4.170 -0.005 0.000 0.251 307 I C 2.417 178.454 176.117 -0.133 0.000 1.133 307 I CA 1.476 62.577 61.300 -0.332 0.000 1.413 307 I CB -0.318 37.317 38.000 -0.608 0.000 1.073 307 I HN 0.197 nan 8.210 nan 0.000 0.424 308 Q N -0.221 119.532 119.800 -0.079 0.000 2.061 308 Q HA -0.185 4.152 4.340 -0.005 0.000 0.204 308 Q C 2.224 178.249 176.000 0.041 0.000 0.984 308 Q CA 2.341 58.135 55.803 -0.016 0.000 0.846 308 Q CB -0.026 28.709 28.738 -0.004 0.000 0.902 308 Q HN 0.435 nan 8.270 nan 0.000 0.421 309 V N 1.068 121.040 119.914 0.096 0.000 2.358 309 V HA -0.265 3.851 4.120 -0.005 0.000 0.246 309 V C 2.319 178.521 176.094 0.180 0.000 1.047 309 V CA 1.376 63.806 62.300 0.217 0.000 1.035 309 V CB -0.465 31.547 31.823 0.315 0.000 0.658 309 V HN 0.379 nan 8.190 nan 0.000 0.452 310 L N -0.623 120.610 121.223 0.017 0.000 2.093 310 L HA -0.212 4.125 4.340 -0.005 0.000 0.208 310 L C 2.666 179.488 176.870 -0.079 0.000 1.085 310 L CA 1.521 56.282 54.840 -0.130 0.000 0.755 310 L CB -0.578 41.320 42.059 -0.268 0.000 0.904 310 L HN 0.384 nan 8.230 nan 0.000 0.435 311 Q N -0.263 119.509 119.800 -0.046 0.000 2.046 311 Q HA -0.159 4.178 4.340 -0.005 0.000 0.200 311 Q C 2.034 178.023 176.000 -0.019 0.000 0.975 311 Q CA 1.284 57.064 55.803 -0.038 0.000 0.836 311 Q CB -0.117 28.599 28.738 -0.037 0.000 0.896 311 Q HN 0.492 nan 8.270 nan 0.000 0.428 312 N N 0.536 119.247 118.700 0.017 0.000 2.223 312 N HA -0.143 4.594 4.740 -0.005 0.000 0.185 312 N C 1.712 177.113 175.510 -0.181 0.000 1.016 312 N CA 0.969 54.038 53.050 0.031 0.000 0.863 312 N CB -0.129 38.446 38.487 0.147 0.000 0.983 312 N HN 0.277 nan 8.380 nan 0.000 0.429 313 M N 0.726 120.192 119.600 -0.223 0.000 2.067 313 M HA -0.137 4.340 4.480 -0.005 0.000 0.260 313 M C 1.754 177.830 176.300 -0.373 0.000 1.069 313 M CA 1.431 56.417 55.300 -0.523 0.000 1.117 313 M CB 0.056 32.518 32.600 -0.229 0.000 1.334 313 M HN -0.136 nan 8.290 nan 0.000 0.407 314 V N -0.397 119.395 119.914 -0.202 0.000 2.515 314 V HA -0.252 3.865 4.120 -0.005 0.000 0.250 314 V C 2.295 178.302 176.094 -0.144 0.000 1.058 314 V CA 2.078 64.275 62.300 -0.172 0.000 1.064 314 V CB -1.283 30.458 31.823 -0.136 0.000 0.675 314 V HN 0.590 nan 8.190 nan 0.000 0.461 315 H N -0.237 118.708 119.070 -0.208 0.000 2.357 315 H HA -0.157 4.396 4.556 -0.005 0.000 0.301 315 H C 2.242 177.449 175.328 -0.202 0.000 1.082 315 H CA 2.120 58.080 56.048 -0.148 0.000 1.342 315 H CB -0.584 29.120 29.762 -0.096 0.000 1.389 315 H HN 0.392 nan 8.280 nan 0.000 0.511 316 C N 0.404 119.423 119.300 -0.468 0.000 2.429 316 C HA 0.013 4.469 4.460 -0.005 0.000 0.277 316 C C 3.106 177.973 174.990 -0.206 0.000 1.262 316 C CA 0.984 59.572 59.018 -0.717 0.000 1.733 316 C CB -1.314 25.563 27.740 -1.438 0.000 2.010 316 C HN 0.774 nan 8.230 nan 0.000 0.483 317 A N 0.392 123.118 122.820 -0.157 0.000 1.902 317 A HA -0.237 4.080 4.320 -0.005 0.000 0.217 317 A C 1.858 179.392 177.584 -0.084 0.000 1.181 317 A CA 2.291 54.310 52.037 -0.029 0.000 0.623 317 A CB -0.752 18.182 19.000 -0.110 0.000 0.818 317 A HN 0.553 nan 8.150 nan 0.000 0.443 318 D N -0.540 119.785 120.400 -0.125 0.000 2.218 318 D HA -0.060 4.577 4.640 -0.005 0.000 0.204 318 D C 0.902 177.249 176.300 0.079 0.000 0.976 318 D CA 0.825 54.812 54.000 -0.021 0.000 0.853 318 D CB -0.101 40.700 40.800 0.001 0.000 0.939 318 D HN 0.387 nan 8.370 nan 0.000 0.481 319 L N 0.300 121.528 121.223 0.008 0.000 3.108 319 L HA 0.243 4.580 4.340 -0.005 0.000 0.251 319 L C 0.987 177.996 176.870 0.230 0.000 1.315 319 L CA -0.112 54.771 54.840 0.072 0.000 1.048 319 L CB 0.451 42.451 42.059 -0.098 0.000 1.432 319 L HN -0.001 nan 8.230 nan 0.000 0.543 320 S N -3.557 112.251 115.700 0.180 0.000 2.539 320 S HA 0.038 4.505 4.470 -0.005 0.000 0.221 320 S C 1.132 175.703 174.600 -0.048 0.000 0.987 320 S CA -0.323 58.005 58.200 0.213 0.000 0.929 320 S CB -0.138 63.253 63.200 0.318 0.000 0.832 320 S HN 0.487 nan 8.310 nan 0.000 0.492 321 N N 3.133 121.773 118.700 -0.100 0.000 2.037 321 N HA -0.099 4.638 4.740 -0.005 0.000 0.196 321 N C -1.304 174.060 175.510 -0.242 0.000 1.034 321 N CA 1.795 54.794 53.050 -0.085 0.000 0.861 321 N CB -0.955 37.565 38.487 0.055 0.000 1.039 321 N HN 0.419 nan 8.380 nan 0.000 0.427 322 P HA -0.088 nan 4.420 nan 0.000 0.225 322 P C 1.059 177.964 177.300 -0.658 0.000 1.148 322 P CA 1.259 63.635 63.100 -1.206 0.000 0.779 322 P CB -0.076 31.246 31.700 -0.631 0.000 0.780 323 T N -5.032 109.291 114.554 -0.385 0.000 3.107 323 T HA 0.140 4.487 4.350 -0.005 0.000 0.249 323 T C 0.752 175.457 174.700 0.008 0.000 1.096 323 T CA -0.081 61.855 62.100 -0.272 0.000 1.012 323 T CB -0.315 68.220 68.868 -0.555 0.000 0.977 323 T HN -0.145 nan 8.240 nan 0.000 0.527 324 K N 1.923 122.321 120.400 -0.004 0.000 2.106 324 K HA 0.487 4.804 4.320 -0.005 0.000 0.246 324 K C -2.892 173.774 176.600 0.110 0.000 0.987 324 K CA -3.093 53.240 56.287 0.076 0.000 0.904 324 K CB 0.201 32.728 32.500 0.045 0.000 1.071 324 K HN -0.020 nan 8.250 nan 0.000 0.453 325 P HA -0.102 nan 4.420 nan 0.000 0.261 325 P C 0.950 178.303 177.300 0.089 0.000 1.173 325 P CA 0.019 63.172 63.100 0.088 0.000 0.760 325 P CB 0.334 32.088 31.700 0.089 0.000 0.783 326 L N 4.981 126.216 121.223 0.020 0.000 2.103 326 L HA -0.301 4.036 4.340 -0.005 0.000 0.215 326 L C 2.137 178.922 176.870 -0.141 0.000 1.080 326 L CA 2.117 56.908 54.840 -0.083 0.000 0.764 326 L CB -1.156 40.695 42.059 -0.347 0.000 0.890 326 L HN 0.444 nan 8.230 nan 0.000 0.435 327 Q N -1.388 118.339 119.800 -0.122 0.000 2.124 327 Q HA -0.179 4.158 4.340 -0.005 0.000 0.202 327 Q C 2.084 178.022 176.000 -0.103 0.000 0.977 327 Q CA 2.025 57.741 55.803 -0.145 0.000 0.850 327 Q CB -0.660 28.004 28.738 -0.124 0.000 0.901 327 Q HN 0.550 nan 8.270 nan 0.000 0.429 328 L N -0.795 120.446 121.223 0.030 0.000 2.034 328 L HA -0.103 4.234 4.340 -0.005 0.000 0.203 328 L C 2.519 179.505 176.870 0.193 0.000 1.074 328 L CA 1.127 56.040 54.840 0.121 0.000 0.748 328 L CB -0.786 41.423 42.059 0.250 0.000 0.905 328 L HN 0.193 nan 8.230 nan 0.000 0.439 329 Y N 1.669 122.089 120.300 0.201 0.000 2.096 329 Y HA -0.313 4.234 4.550 -0.006 0.000 0.278 329 Y C 2.789 178.830 175.900 0.235 0.000 1.192 329 Y CA 1.537 59.830 58.100 0.321 0.000 1.143 329 Y CB -0.503 38.089 38.460 0.221 0.000 0.963 329 Y HN 0.047 nan 8.280 nan 0.000 0.505 330 R N 0.004 120.487 120.500 -0.030 0.000 2.105 330 R HA -0.203 4.134 4.340 -0.005 0.000 0.239 330 R C 2.214 178.441 176.300 -0.122 0.000 1.135 330 R CA 1.865 57.870 56.100 -0.160 0.000 0.967 330 R CB -0.424 29.709 30.300 -0.279 0.000 0.861 330 R HN 0.604 nan 8.270 nan 0.000 0.442 331 Q N -0.893 118.764 119.800 -0.237 0.000 2.079 331 Q HA -0.172 4.165 4.340 -0.005 0.000 0.200 331 Q C 1.995 177.861 176.000 -0.223 0.000 0.974 331 Q CA 1.494 57.023 55.803 -0.457 0.000 0.840 331 Q CB -0.189 27.888 28.738 -1.101 0.000 0.898 331 Q HN 0.454 nan 8.270 nan 0.000 0.430 332 W N 0.714 122.089 121.300 0.125 0.000 2.338 332 W HA -0.184 4.473 4.660 -0.005 0.000 0.304 332 W C 2.456 179.062 176.519 0.145 0.000 1.212 332 W CA 1.122 58.627 57.345 0.266 0.000 1.264 332 W CB -0.266 29.431 29.460 0.395 0.000 1.142 332 W HN 0.098 nan 8.180 nan 0.000 0.512 333 T N -0.197 114.520 114.554 0.272 0.000 2.746 333 T HA -0.195 4.152 4.350 -0.005 0.000 0.267 333 T C 1.089 175.763 174.700 -0.044 0.000 1.039 333 T CA 1.662 63.781 62.100 0.032 0.000 1.142 333 T CB -0.496 68.333 68.868 -0.064 0.000 0.866 333 T HN 0.085 nan 8.240 nan 0.000 0.444 334 D N 0.877 121.265 120.400 -0.019 0.000 2.178 334 D HA -0.033 4.604 4.640 -0.005 0.000 0.201 334 D C 2.364 178.634 176.300 -0.048 0.000 0.980 334 D CA 0.884 54.857 54.000 -0.045 0.000 0.842 334 D CB -0.110 40.648 40.800 -0.070 0.000 0.948 334 D HN 0.361 nan 8.370 nan 0.000 0.472 335 R N -0.070 120.440 120.500 0.017 0.000 2.062 335 R HA -0.023 4.314 4.340 -0.005 0.000 0.229 335 R C 2.316 178.621 176.300 0.009 0.000 1.128 335 R CA 0.377 56.523 56.100 0.078 0.000 0.960 335 R CB -0.265 30.175 30.300 0.234 0.000 0.855 335 R HN 0.083 nan 8.270 nan 0.000 0.432 336 I N 0.728 121.239 120.570 -0.097 0.000 2.286 336 I HA -0.244 3.923 4.170 -0.005 0.000 0.248 336 I C 1.889 177.541 176.117 -0.775 0.000 1.115 336 I CA 1.523 62.459 61.300 -0.606 0.000 1.392 336 I CB -0.011 37.378 38.000 -1.017 0.000 1.065 336 I HN 0.132 nan 8.210 nan 0.000 0.418 337 M N -0.343 118.882 119.600 -0.625 0.000 2.117 337 M HA -0.210 4.267 4.480 -0.005 0.000 0.262 337 M C 2.249 178.162 176.300 -0.645 0.000 1.065 337 M CA 1.549 56.380 55.300 -0.780 0.000 1.114 337 M CB -1.423 30.851 32.600 -0.545 0.000 1.361 337 M HN 0.383 nan 8.290 nan 0.000 0.408 338 E N 0.215 120.271 120.200 -0.241 0.000 2.110 338 E HA -0.229 4.117 4.350 -0.005 0.000 0.193 338 E C 1.935 178.535 176.600 0.001 0.000 0.988 338 E CA 1.266 57.653 56.400 -0.022 0.000 0.804 338 E CB 0.072 29.786 29.700 0.024 0.000 0.745 338 E HN 0.565 nan 8.360 nan 0.000 0.458 339 E N -0.707 119.471 120.200 -0.037 0.000 2.072 339 E HA -0.166 4.181 4.350 -0.005 0.000 0.191 339 E C 1.785 178.476 176.600 0.152 0.000 0.985 339 E CA 0.792 57.230 56.400 0.063 0.000 0.801 339 E CB -0.049 29.701 29.700 0.084 0.000 0.750 339 E HN 0.216 nan 8.360 nan 0.000 0.452 340 F N 0.237 120.052 119.950 -0.224 0.000 2.075 340 F HA -0.177 4.347 4.527 -0.005 0.000 0.297 340 F C 2.081 177.829 175.800 -0.086 0.000 1.113 340 F CA 0.953 58.814 58.000 -0.231 0.000 1.218 340 F CB -0.978 37.773 39.000 -0.415 0.000 0.984 340 F HN 0.111 nan 8.300 nan 0.000 0.472 341 F N 0.133 120.173 119.950 0.149 0.000 2.171 341 F HA -0.135 4.389 4.527 -0.005 0.000 0.300 341 F C 2.551 178.355 175.800 0.006 0.000 1.090 341 F CA 1.092 59.115 58.000 0.038 0.000 1.293 341 F CB -1.335 37.667 39.000 0.002 0.000 1.013 341 F HN -0.059 nan 8.300 nan 0.000 0.486 342 R N 0.415 121.030 120.500 0.191 0.000 2.075 342 R HA -0.196 4.141 4.340 -0.005 0.000 0.232 342 R C 2.275 178.592 176.300 0.028 0.000 1.126 342 R CA 1.553 57.709 56.100 0.093 0.000 0.963 342 R CB -0.356 29.985 30.300 0.068 0.000 0.858 342 R HN 0.380 nan 8.270 nan 0.000 0.435 343 Q N -0.613 119.183 119.800 -0.008 0.000 2.079 343 Q HA -0.104 4.233 4.340 -0.005 0.000 0.200 343 Q C 1.876 177.858 176.000 -0.031 0.000 0.974 343 Q CA 1.725 57.450 55.803 -0.131 0.000 0.840 343 Q CB -0.247 28.373 28.738 -0.197 0.000 0.898 343 Q HN 0.505 nan 8.270 nan 0.000 0.430 344 G N 0.619 109.444 108.800 0.042 0.000 2.442 344 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.219 344 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.219 344 G C 0.925 175.868 174.900 0.071 0.000 1.141 344 G CA 1.099 46.242 45.100 0.072 0.000 0.763 344 G HN 0.384 nan 8.290 nan 0.000 0.554 345 D N 0.431 120.868 120.400 0.062 0.000 2.117 345 D HA -0.032 4.605 4.640 -0.005 0.000 0.198 345 D C 2.706 179.050 176.300 0.075 0.000 0.982 345 D CA 0.545 54.578 54.000 0.054 0.000 0.828 345 D CB -0.231 40.594 40.800 0.042 0.000 0.967 345 D HN 0.267 nan 8.370 nan 0.000 0.464 346 R N 0.714 121.259 120.500 0.076 0.000 2.081 346 R HA -0.080 4.256 4.340 -0.005 0.000 0.235 346 R C 2.200 178.623 176.300 0.205 0.000 1.131 346 R CA 1.002 57.178 56.100 0.127 0.000 0.960 346 R CB -0.153 30.200 30.300 0.087 0.000 0.856 346 R HN 0.339 nan 8.270 nan 0.000 0.436 347 E N 0.176 120.506 120.200 0.216 0.000 2.106 347 E HA -0.186 4.161 4.350 -0.005 0.000 0.192 347 E C 2.102 178.774 176.600 0.120 0.000 0.984 347 E CA 0.729 57.258 56.400 0.214 0.000 0.806 347 E CB -0.076 29.738 29.700 0.190 0.000 0.750 347 E HN 0.229 nan 8.360 nan 0.000 0.458 348 R N 1.308 121.867 120.500 0.099 0.000 2.073 348 R HA -0.179 4.158 4.340 -0.005 0.000 0.234 348 R C 2.008 178.350 176.300 0.070 0.000 1.134 348 R CA 1.567 57.713 56.100 0.078 0.000 0.952 348 R CB 0.008 30.356 30.300 0.080 0.000 0.850 348 R HN 0.177 nan 8.270 nan 0.000 0.433 349 E N 0.055 120.301 120.200 0.077 0.000 2.070 349 E HA -0.237 4.110 4.350 -0.005 0.000 0.197 349 E C 1.917 178.551 176.600 0.057 0.000 1.004 349 E CA 1.514 57.954 56.400 0.066 0.000 0.805 349 E CB -0.085 29.660 29.700 0.075 0.000 0.744 349 E HN 0.356 nan 8.360 nan 0.000 0.451 350 R N -0.498 120.043 120.500 0.067 0.000 2.313 350 R HA 0.069 4.406 4.340 -0.005 0.000 0.199 350 R C 1.155 177.469 176.300 0.023 0.000 0.958 350 R CA 0.459 56.583 56.100 0.041 0.000 1.047 350 R CB 0.274 30.595 30.300 0.036 0.000 0.955 350 R HN 0.278 nan 8.270 nan 0.000 0.481 351 G N 1.096 109.916 108.800 0.032 0.000 2.168 351 G HA2 -0.331 3.625 3.960 -0.005 0.000 0.257 351 G HA3 -0.331 3.625 3.960 -0.005 0.000 0.257 351 G C 0.167 175.077 174.900 0.016 0.000 0.997 351 G CA 0.290 45.403 45.100 0.022 0.000 0.708 351 G HN 0.211 nan 8.290 nan 0.000 0.520 352 M N 0.036 119.650 119.600 0.023 0.000 2.247 352 M HA 0.348 4.825 4.480 -0.005 0.000 0.326 352 M C 0.768 177.085 176.300 0.029 0.000 1.134 352 M CA -0.370 54.938 55.300 0.014 0.000 1.136 352 M CB 0.713 33.320 32.600 0.012 0.000 1.454 352 M HN 0.263 nan 8.290 nan 0.000 0.467 353 E N 1.942 122.153 120.200 0.019 0.000 2.366 353 E HA 0.133 4.479 4.350 -0.005 0.000 0.266 353 E C -1.064 175.557 176.600 0.035 0.000 1.015 353 E CA -0.254 56.160 56.400 0.022 0.000 0.906 353 E CB 0.488 30.195 29.700 0.011 0.000 0.979 353 E HN 0.447 nan 8.360 nan 0.000 0.443 354 I N 3.903 124.497 120.570 0.039 0.000 2.598 354 I HA -0.041 4.126 4.170 -0.005 0.000 0.284 354 I C 0.699 176.827 176.117 0.018 0.000 1.140 354 I CA -0.045 61.280 61.300 0.043 0.000 1.420 354 I CB 0.887 38.917 38.000 0.050 0.000 1.387 354 I HN 0.462 nan 8.210 nan 0.000 0.553 355 S N 7.310 123.009 115.700 -0.002 0.000 2.576 355 S HA 0.120 4.586 4.470 -0.005 0.000 0.272 355 S C -2.113 172.440 174.600 -0.078 0.000 1.352 355 S CA -0.786 57.382 58.200 -0.054 0.000 1.021 355 S CB 0.111 63.245 63.200 -0.109 0.000 0.887 355 S HN 0.429 nan 8.310 nan 0.000 0.542 356 P HA 0.053 nan 4.420 nan 0.000 0.262 356 P C 0.265 177.506 177.300 -0.097 0.000 1.182 356 P CA 0.668 63.724 63.100 -0.073 0.000 0.761 356 P CB -0.012 31.643 31.700 -0.076 0.000 0.795 357 M N -0.064 119.542 119.600 0.009 0.000 2.908 357 M HA -0.255 4.222 4.480 -0.005 0.000 0.191 357 M C 0.082 176.484 176.300 0.171 0.000 0.619 357 M CA 0.624 55.988 55.300 0.106 0.000 0.709 357 M CB -2.645 30.043 32.600 0.145 0.000 2.554 357 M HN 0.347 nan 8.290 nan 0.000 0.356 358 C N -0.005 119.350 119.300 0.091 0.000 2.974 358 C HA 0.219 4.675 4.460 -0.005 0.000 0.282 358 C C 0.867 176.031 174.990 0.291 0.000 1.292 358 C CA -0.160 58.959 59.018 0.170 0.000 1.710 358 C CB -0.547 27.173 27.740 -0.033 0.000 2.036 358 C HN 0.446 nan 8.230 nan 0.000 0.629 359 D N 1.387 121.922 120.400 0.225 0.000 2.443 359 D HA 0.130 4.767 4.640 -0.005 0.000 0.221 359 D C 1.337 177.596 176.300 -0.069 0.000 1.097 359 D CA -0.099 53.950 54.000 0.081 0.000 0.865 359 D CB 0.728 41.568 40.800 0.067 0.000 1.034 359 D HN 0.463 nan 8.370 nan 0.000 0.511 360 K N 2.988 123.107 120.400 -0.468 0.000 2.209 360 K HA -0.176 4.141 4.320 -0.005 0.000 0.204 360 K C 0.805 177.078 176.600 -0.546 0.000 1.048 360 K CA 0.978 56.640 56.287 -1.042 0.000 0.940 360 K CB -0.138 31.617 32.500 -1.240 0.000 0.729 360 K HN 0.425 nan 8.250 nan 0.000 0.451 361 H N 0.774 119.731 119.070 -0.189 0.000 2.547 361 H HA 0.126 4.679 4.556 -0.005 0.000 0.272 361 H C 0.126 175.416 175.328 -0.063 0.000 0.989 361 H CA 0.547 56.529 56.048 -0.110 0.000 1.214 361 H CB 0.175 29.896 29.762 -0.069 0.000 1.389 361 H HN 0.292 nan 8.280 nan 0.000 0.577 362 N N 0.515 119.242 118.700 0.044 0.000 2.664 362 N HA 0.329 5.066 4.740 -0.005 0.000 0.287 362 N C -0.711 174.838 175.510 0.066 0.000 1.869 362 N CA -0.001 53.081 53.050 0.054 0.000 0.832 362 N CB 1.442 39.966 38.487 0.062 0.000 1.293 362 N HN 0.102 nan 8.380 nan 0.000 0.498 363 A N -0.085 122.771 122.820 0.060 0.000 2.269 363 A HA 0.817 5.134 4.320 -0.005 0.000 0.327 363 A C 0.207 177.863 177.584 0.120 0.000 1.112 363 A CA -0.433 51.693 52.037 0.148 0.000 0.865 363 A CB 0.912 20.059 19.000 0.245 0.000 1.227 363 A HN 0.108 nan 8.150 nan 0.000 0.498 364 S N 0.225 116.008 115.700 0.138 0.000 2.606 364 S HA 0.175 4.641 4.470 -0.005 0.000 0.156 364 S C 0.869 175.530 174.600 0.101 0.000 1.308 364 S CA -0.316 57.945 58.200 0.102 0.000 1.228 364 S CB 0.390 63.636 63.200 0.078 0.000 1.568 364 S HN 0.530 nan 8.310 nan 0.000 0.397 365 V N 1.571 121.560 119.914 0.124 0.000 2.233 365 V HA -0.307 3.810 4.120 -0.005 0.000 0.252 365 V C 2.359 178.486 176.094 0.055 0.000 1.063 365 V CA 2.248 64.599 62.300 0.085 0.000 1.032 365 V CB -0.585 31.315 31.823 0.128 0.000 0.645 365 V HN 0.513 nan 8.190 nan 0.000 0.446 366 E N 0.113 120.394 120.200 0.135 0.000 2.038 366 E HA -0.237 4.110 4.350 -0.005 0.000 0.195 366 E C 2.187 178.854 176.600 0.113 0.000 1.000 366 E CA 1.700 58.223 56.400 0.205 0.000 0.803 366 E CB -0.438 29.389 29.700 0.210 0.000 0.750 366 E HN 0.597 nan 8.360 nan 0.000 0.448 367 K N 0.318 120.775 120.400 0.095 0.000 2.044 367 K HA -0.151 4.165 4.320 -0.005 0.000 0.210 367 K C 2.206 178.853 176.600 0.079 0.000 1.049 367 K CA 1.701 58.039 56.287 0.086 0.000 0.927 367 K CB -0.121 32.423 32.500 0.073 0.000 0.713 367 K HN 0.016 nan 8.250 nan 0.000 0.443 368 S N 0.708 116.441 115.700 0.055 0.000 2.382 368 S HA -0.133 4.334 4.470 -0.005 0.000 0.228 368 S C 1.835 176.471 174.600 0.060 0.000 1.027 368 S CA 0.966 59.194 58.200 0.046 0.000 0.991 368 S CB -0.186 63.024 63.200 0.017 0.000 0.823 368 S HN 0.335 nan 8.310 nan 0.000 0.469 369 Q N 0.793 120.582 119.800 -0.018 0.000 2.084 369 Q HA -0.022 4.314 4.340 -0.005 0.000 0.202 369 Q C 2.469 178.555 176.000 0.144 0.000 0.978 369 Q CA 1.028 56.821 55.803 -0.017 0.000 0.844 369 Q CB -0.867 27.567 28.738 -0.507 0.000 0.898 369 Q HN 0.448 nan 8.270 nan 0.000 0.426 370 V N 0.280 120.272 119.914 0.131 0.000 2.343 370 V HA -0.204 3.913 4.120 -0.005 0.000 0.247 370 V C 2.292 178.517 176.094 0.219 0.000 1.051 370 V CA 1.941 64.352 62.300 0.185 0.000 1.036 370 V CB -1.203 30.721 31.823 0.168 0.000 0.654 370 V HN 0.433 nan 8.190 nan 0.000 0.451 371 G N -0.996 107.942 108.800 0.228 0.000 2.408 371 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.217 371 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.217 371 G C 1.509 176.642 174.900 0.388 0.000 1.150 371 G CA 0.744 46.027 45.100 0.305 0.000 0.776 371 G HN 0.459 nan 8.290 nan 0.000 0.542 372 F N 1.623 121.654 119.950 0.135 0.000 2.134 372 F HA 0.046 4.570 4.527 -0.005 0.000 0.299 372 F C 2.373 178.268 175.800 0.157 0.000 1.097 372 F CA 0.676 58.747 58.000 0.118 0.000 1.264 372 F CB -0.267 38.768 39.000 0.059 0.000 1.001 372 F HN 0.114 nan 8.300 nan 0.000 0.479 373 I N -0.081 120.550 120.570 0.103 0.000 2.233 373 I HA -0.259 3.908 4.170 -0.005 0.000 0.243 373 I C 2.032 178.198 176.117 0.081 0.000 1.093 373 I CA 1.387 62.689 61.300 0.003 0.000 1.380 373 I CB -0.580 37.479 38.000 0.098 0.000 1.067 373 I HN 0.016 nan 8.210 nan 0.000 0.413 374 D N 0.301 120.773 120.400 0.121 0.000 2.117 374 D HA -0.176 4.461 4.640 -0.005 0.000 0.198 374 D C 1.910 178.164 176.300 -0.076 0.000 0.982 374 D CA 1.739 55.734 54.000 -0.008 0.000 0.828 374 D CB -0.172 40.596 40.800 -0.052 0.000 0.967 374 D HN 0.392 nan 8.370 nan 0.000 0.464 375 Y N -0.490 119.858 120.300 0.080 0.000 2.497 375 Y HA 0.278 4.824 4.550 -0.005 0.000 0.265 375 Y C 2.082 178.046 175.900 0.105 0.000 1.111 375 Y CA 0.114 58.273 58.100 0.098 0.000 1.288 375 Y CB 0.519 39.044 38.460 0.108 0.000 1.082 375 Y HN -0.072 nan 8.280 nan 0.000 0.536 376 I N -2.755 117.917 120.570 0.171 0.000 3.746 376 I HA -0.054 4.113 4.170 -0.005 0.000 0.262 376 I C 1.710 177.796 176.117 -0.052 0.000 1.153 376 I CA 0.234 61.557 61.300 0.040 0.000 1.395 376 I CB -0.199 37.772 38.000 -0.049 0.000 1.589 376 I HN -0.250 nan 8.210 nan 0.000 0.441 377 V N 1.464 121.211 119.914 -0.279 0.000 2.261 377 V HA -0.302 3.814 4.120 -0.005 0.000 0.246 377 V C 2.497 178.662 176.094 0.119 0.000 1.047 377 V CA 2.301 64.500 62.300 -0.170 0.000 1.015 377 V CB -0.978 30.596 31.823 -0.415 0.000 0.642 377 V HN 0.488 nan 8.190 nan 0.000 0.446 378 H N 0.935 120.018 119.070 0.022 0.000 2.321 378 H HA -0.094 4.459 4.556 -0.005 0.000 0.300 378 H C 0.029 175.423 175.328 0.110 0.000 1.087 378 H CA 2.225 58.323 56.048 0.084 0.000 1.319 378 H CB -1.071 28.709 29.762 0.031 0.000 1.379 378 H HN 0.310 nan 8.280 nan 0.000 0.501 379 P HA -0.160 nan 4.420 nan 0.000 0.215 379 P C 1.976 179.351 177.300 0.125 0.000 1.153 379 P CA 1.017 64.237 63.100 0.200 0.000 0.853 379 P CB -0.165 31.643 31.700 0.180 0.000 0.788 380 L N -1.536 119.760 121.223 0.121 0.000 1.976 380 L HA -0.078 4.259 4.340 -0.005 0.000 0.209 380 L C 2.110 178.958 176.870 -0.036 0.000 1.071 380 L CA 1.800 56.658 54.840 0.031 0.000 0.746 380 L CB -1.634 40.416 42.059 -0.015 0.000 0.890 380 L HN -0.036 nan 8.230 nan 0.000 0.432 381 W N 0.495 121.773 121.300 -0.036 0.000 2.363 381 W HA -0.174 4.483 4.660 -0.005 0.000 0.296 381 W C 2.707 179.194 176.519 -0.053 0.000 1.212 381 W CA 1.661 58.980 57.345 -0.043 0.000 1.260 381 W CB -0.216 29.162 29.460 -0.138 0.000 1.131 381 W HN 0.341 nan 8.180 nan 0.000 0.530 382 E N -0.295 119.924 120.200 0.031 0.000 2.085 382 E HA -0.226 4.121 4.350 -0.005 0.000 0.194 382 E C 1.807 178.436 176.600 0.048 0.000 0.994 382 E CA 2.134 58.512 56.400 -0.038 0.000 0.801 382 E CB -0.164 29.493 29.700 -0.071 0.000 0.743 382 E HN 0.161 nan 8.360 nan 0.000 0.453 383 T N 0.820 115.410 114.554 0.059 0.000 2.737 383 T HA -0.180 4.167 4.350 -0.005 0.000 0.265 383 T C 1.290 176.020 174.700 0.049 0.000 1.038 383 T CA 1.138 63.262 62.100 0.041 0.000 1.144 383 T CB -0.578 68.312 68.868 0.037 0.000 0.866 383 T HN 0.447 nan 8.240 nan 0.000 0.434 384 W N 2.265 123.510 121.300 -0.093 0.000 2.342 384 W HA -0.129 4.528 4.660 -0.005 0.000 0.297 384 W C 2.396 178.903 176.519 -0.020 0.000 1.213 384 W CA 1.224 58.503 57.345 -0.111 0.000 1.251 384 W CB -0.463 28.824 29.460 -0.287 0.000 1.136 384 W HN 0.312 nan 8.180 nan 0.000 0.526 385 A N 0.549 123.454 122.820 0.142 0.000 1.933 385 A HA -0.236 4.081 4.320 -0.005 0.000 0.218 385 A C 1.601 179.174 177.584 -0.018 0.000 1.175 385 A CA 2.161 54.247 52.037 0.082 0.000 0.628 385 A CB -1.010 18.070 19.000 0.133 0.000 0.814 385 A HN 0.253 nan 8.150 nan 0.000 0.444 386 D N -0.679 119.695 120.400 -0.044 0.000 2.097 386 D HA -0.118 4.519 4.640 -0.005 0.000 0.195 386 D C 1.792 178.017 176.300 -0.125 0.000 0.989 386 D CA 1.135 55.091 54.000 -0.073 0.000 0.827 386 D CB -0.233 40.523 40.800 -0.074 0.000 0.966 386 D HN 0.318 nan 8.370 nan 0.000 0.456 387 L N 0.326 121.408 121.223 -0.235 0.000 2.083 387 L HA -0.078 4.258 4.340 -0.005 0.000 0.209 387 L C 1.684 178.340 176.870 -0.356 0.000 1.083 387 L CA 1.287 55.932 54.840 -0.325 0.000 0.752 387 L CB -0.126 41.641 42.059 -0.487 0.000 0.899 387 L HN 0.117 nan 8.230 nan 0.000 0.433 388 V N -3.559 116.100 119.914 -0.425 0.000 3.271 388 V HA 0.178 4.295 4.120 -0.005 0.000 0.327 388 V C 1.064 177.077 176.094 -0.135 0.000 1.389 388 V CA -0.640 61.471 62.300 -0.315 0.000 1.156 388 V CB -1.574 30.008 31.823 -0.402 0.000 1.103 388 V HN 0.386 nan 8.190 nan 0.000 0.453 389 H N 4.169 123.140 119.070 -0.164 0.000 3.173 389 H HA 0.054 4.607 4.556 -0.005 0.000 0.311 389 H C -1.758 173.521 175.328 -0.082 0.000 0.972 389 H CA 0.288 56.276 56.048 -0.101 0.000 1.384 389 H CB 1.630 31.341 29.762 -0.084 0.000 1.349 389 H HN 0.366 nan 8.280 nan 0.000 0.582 390 P HA 0.104 nan 4.420 nan 0.000 0.274 390 P C 0.114 177.279 177.300 -0.224 0.000 1.673 390 P CA -0.291 62.446 63.100 -0.606 0.000 1.193 390 P CB 0.373 31.584 31.700 -0.815 0.000 1.571 391 D N 1.910 122.218 120.400 -0.152 0.000 2.172 391 D HA -0.164 4.473 4.640 -0.005 0.000 0.196 391 D C 1.415 177.680 176.300 -0.059 0.000 0.999 391 D CA 1.645 55.594 54.000 -0.086 0.000 0.856 391 D CB -0.303 40.466 40.800 -0.052 0.000 0.934 391 D HN 0.272 nan 8.370 nan 0.000 0.453 392 A N 0.107 122.914 122.820 -0.021 0.000 2.708 392 A HA 0.158 4.474 4.320 -0.005 0.000 0.293 392 A C 1.575 179.124 177.584 -0.058 0.000 1.303 392 A CA -0.244 51.774 52.037 -0.031 0.000 0.949 392 A CB 0.351 19.439 19.000 0.147 0.000 1.121 392 A HN -0.072 nan 8.150 nan 0.000 0.542 393 Q N 1.012 120.778 119.800 -0.056 0.000 2.050 393 Q HA -0.186 4.151 4.340 -0.005 0.000 0.202 393 Q C 1.008 176.967 176.000 -0.068 0.000 0.980 393 Q CA 2.469 58.249 55.803 -0.039 0.000 0.840 393 Q CB -0.152 28.567 28.738 -0.032 0.000 0.898 393 Q HN 0.611 nan 8.270 nan 0.000 0.424 394 D N -0.422 119.922 120.400 -0.093 0.000 2.178 394 D HA -0.097 4.540 4.640 -0.005 0.000 0.202 394 D C 1.881 178.088 176.300 -0.154 0.000 0.974 394 D CA 0.972 54.915 54.000 -0.095 0.000 0.841 394 D CB -0.002 40.750 40.800 -0.080 0.000 0.953 394 D HN 0.385 nan 8.370 nan 0.000 0.478 395 I N 0.353 120.760 120.570 -0.272 0.000 2.233 395 I HA -0.218 3.949 4.170 -0.005 0.000 0.243 395 I C 2.332 178.242 176.117 -0.345 0.000 1.093 395 I CA 0.405 61.438 61.300 -0.445 0.000 1.380 395 I CB -0.053 37.463 38.000 -0.807 0.000 1.067 395 I HN -0.017 nan 8.210 nan 0.000 0.413 396 L N 0.822 121.907 121.223 -0.230 0.000 2.083 396 L HA -0.231 4.106 4.340 -0.005 0.000 0.209 396 L C 1.952 178.774 176.870 -0.080 0.000 1.083 396 L CA 1.975 56.726 54.840 -0.149 0.000 0.752 396 L CB -0.746 41.278 42.059 -0.059 0.000 0.899 396 L HN 0.200 nan 8.230 nan 0.000 0.433 397 D N -1.440 118.925 120.400 -0.057 0.000 2.144 397 D HA -0.133 4.504 4.640 -0.005 0.000 0.200 397 D C 1.996 178.292 176.300 -0.006 0.000 0.978 397 D CA 1.684 55.677 54.000 -0.011 0.000 0.833 397 D CB -0.095 40.702 40.800 -0.006 0.000 0.961 397 D HN 0.356 nan 8.370 nan 0.000 0.470 398 T N 1.632 116.162 114.554 -0.041 0.000 2.746 398 T HA -0.140 4.207 4.350 -0.005 0.000 0.267 398 T C 1.946 176.640 174.700 -0.011 0.000 1.039 398 T CA 0.480 62.571 62.100 -0.015 0.000 1.142 398 T CB -0.298 68.557 68.868 -0.022 0.000 0.866 398 T HN 0.027 nan 8.240 nan 0.000 0.444 399 L N 1.632 122.810 121.223 -0.074 0.000 1.970 399 L HA -0.103 4.234 4.340 -0.005 0.000 0.212 399 L C 2.341 179.249 176.870 0.063 0.000 1.071 399 L CA 1.889 56.689 54.840 -0.066 0.000 0.751 399 L CB -0.793 41.177 42.059 -0.147 0.000 0.889 399 L HN 0.266 nan 8.230 nan 0.000 0.432 400 E N -0.695 119.559 120.200 0.091 0.000 2.171 400 E HA -0.262 4.084 4.350 -0.005 0.000 0.197 400 E C 1.789 178.467 176.600 0.131 0.000 0.997 400 E CA 1.413 57.893 56.400 0.133 0.000 0.810 400 E CB -0.216 29.561 29.700 0.128 0.000 0.738 400 E HN 0.586 nan 8.360 nan 0.000 0.467 401 D N 0.351 120.819 120.400 0.115 0.000 2.084 401 D HA -0.105 4.532 4.640 -0.005 0.000 0.196 401 D C 1.720 178.147 176.300 0.213 0.000 0.985 401 D CA 0.767 54.849 54.000 0.136 0.000 0.826 401 D CB -0.202 40.659 40.800 0.100 0.000 0.978 401 D HN 0.058 nan 8.370 nan 0.000 0.456 402 N N 0.541 119.377 118.700 0.227 0.000 2.120 402 N HA -0.155 4.582 4.740 -0.005 0.000 0.188 402 N C 1.810 177.623 175.510 0.504 0.000 1.024 402 N CA 0.494 53.773 53.050 0.381 0.000 0.852 402 N CB -0.191 38.536 38.487 0.400 0.000 1.003 402 N HN 0.100 nan 8.380 nan 0.000 0.424 403 R N 1.693 122.410 120.500 0.362 0.000 2.112 403 R HA -0.139 4.197 4.340 -0.005 0.000 0.242 403 R C 1.438 177.927 176.300 0.314 0.000 1.137 403 R CA 1.414 57.712 56.100 0.331 0.000 0.944 403 R CB -0.290 30.134 30.300 0.206 0.000 0.857 403 R HN 0.222 nan 8.270 nan 0.000 0.435 404 E N -0.751 119.598 120.200 0.248 0.000 2.110 404 E HA -0.204 4.142 4.350 -0.005 0.000 0.193 404 E C 1.655 178.375 176.600 0.201 0.000 0.988 404 E CA 0.978 57.491 56.400 0.187 0.000 0.804 404 E CB -0.597 29.190 29.700 0.144 0.000 0.745 404 E HN 0.448 nan 8.360 nan 0.000 0.458 405 W N 0.713 122.074 121.300 0.101 0.000 2.333 405 W HA -0.280 4.377 4.660 -0.005 0.000 0.316 405 W C 2.083 178.602 176.519 -0.000 0.000 1.215 405 W CA 1.795 59.155 57.345 0.024 0.000 1.278 405 W CB -0.709 28.743 29.460 -0.013 0.000 1.154 405 W HN 0.066 nan 8.180 nan 0.000 0.486 406 Y N 0.616 121.130 120.300 0.356 0.000 2.181 406 Y HA -0.313 4.234 4.550 -0.005 0.000 0.288 406 Y C 2.721 178.610 175.900 -0.018 0.000 1.146 406 Y CA 2.363 60.557 58.100 0.157 0.000 1.164 406 Y CB -1.247 37.396 38.460 0.305 0.000 0.982 406 Y HN 0.077 nan 8.280 nan 0.000 0.515 407 Q N 0.618 120.535 119.800 0.195 0.000 2.030 407 Q HA -0.202 4.135 4.340 -0.005 0.000 0.204 407 Q C 2.325 178.321 176.000 -0.007 0.000 0.986 407 Q CA 2.694 58.556 55.803 0.099 0.000 0.843 407 Q CB -0.738 28.059 28.738 0.099 0.000 0.904 407 Q HN 0.437 nan 8.270 nan 0.000 0.420 408 S N -1.781 113.872 115.700 -0.079 0.000 2.469 408 S HA -0.095 4.372 4.470 -0.005 0.000 0.238 408 S C 1.713 176.181 174.600 -0.221 0.000 0.998 408 S CA 1.290 59.405 58.200 -0.141 0.000 0.957 408 S CB -0.567 62.530 63.200 -0.171 0.000 0.764 408 S HN 0.423 nan 8.310 nan 0.000 0.514 409 T N 1.971 116.345 114.554 -0.302 0.000 3.088 409 T HA 0.309 4.656 4.350 -0.005 0.000 0.259 409 T C 0.622 175.243 174.700 -0.132 0.000 1.122 409 T CA 0.050 61.948 62.100 -0.336 0.000 1.095 409 T CB -0.412 68.131 68.868 -0.541 0.000 0.930 409 T HN 0.446 nan 8.240 nan 0.000 0.508 410 I N 4.822 125.358 120.570 -0.057 0.000 2.576 410 I HA 0.074 4.241 4.170 -0.005 0.000 0.288 410 I C -1.667 174.439 176.117 -0.019 0.000 1.126 410 I CA -1.610 59.687 61.300 -0.004 0.000 1.362 410 I CB 0.177 38.192 38.000 0.025 0.000 1.419 410 I HN 0.043 nan 8.210 nan 0.000 0.533 411 P HA 0.130 nan 4.420 nan 0.000 0.270 411 P C -0.875 176.423 177.300 -0.004 0.000 1.223 411 P CA -0.118 62.973 63.100 -0.015 0.000 0.785 411 P CB 1.139 32.834 31.700 -0.008 0.000 0.923 412 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 412 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 412 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 412 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481