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 3c30_1_A DATA FIRST_RESID 52 DATA SEQUENCE TSVQTSSLIQ SLFDFRLAAL RIHQDSTAKN ASLINALVSR DSSRLDEFFS DATA SEQUENCE SVDELELSNA PDLRFISSHD NILWDDGNAS FYGIAQQELN KLIRRVAISG DATA SEQUENCE NWHLVQTPSE GKSVHILXRR SSLIEAXTGQ VVGYLYVGIV LNDNFALLEN DATA SEQUENCE IRSGSNSENL VLAVDTTPLV STLKGNEPYS LDYVVHSAKD XXXDSFIVGQ DATA SEQUENCE TFLEVESVPT YLCVYSIQTN QNV 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 52 T HA 0.000 nan 4.350 nan 0.000 0.228 52 T C 0.000 174.697 174.700 -0.005 0.000 1.109 52 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 52 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 53 S N 0.617 116.314 115.700 -0.005 0.000 2.335 53 S HA -0.013 4.575 4.470 0.197 0.000 0.217 53 S C 2.016 176.610 174.600 -0.011 0.000 1.032 53 S CA 1.566 59.761 58.200 -0.009 0.000 0.985 53 S CB -0.399 62.797 63.200 -0.007 0.000 0.896 53 S HN 0.482 nan 8.310 nan 0.000 0.445 54 V N 2.395 122.305 119.914 -0.007 0.000 2.688 54 V HA -0.184 4.054 4.120 0.197 0.000 0.256 54 V C 2.515 178.605 176.094 -0.007 0.000 1.084 54 V CA 1.783 64.079 62.300 -0.006 0.000 1.103 54 V CB -0.897 30.925 31.823 -0.002 0.000 0.688 54 V HN 0.531 nan 8.190 nan 0.000 0.480 55 Q N -0.672 119.124 119.800 -0.007 0.000 2.049 55 Q HA -0.154 4.305 4.340 0.197 0.000 0.198 55 Q C 2.462 178.456 176.000 -0.011 0.000 0.971 55 Q CA 1.856 57.654 55.803 -0.007 0.000 0.833 55 Q CB -0.409 28.325 28.738 -0.006 0.000 0.896 55 Q HN 0.537 nan 8.270 nan 0.000 0.434 56 T N 0.463 115.009 114.554 -0.013 0.000 2.746 56 T HA -0.154 4.315 4.350 0.197 0.000 0.267 56 T C 2.046 176.730 174.700 -0.026 0.000 1.039 56 T CA 1.485 63.574 62.100 -0.018 0.000 1.142 56 T CB -0.223 68.634 68.868 -0.019 0.000 0.866 56 T HN 0.200 nan 8.240 nan 0.000 0.444 57 S N 0.866 116.548 115.700 -0.029 0.000 2.356 57 S HA -0.129 4.459 4.470 0.197 0.000 0.223 57 S C 2.366 176.954 174.600 -0.021 0.000 1.032 57 S CA 1.965 60.143 58.200 -0.037 0.000 1.005 57 S CB -0.437 62.743 63.200 -0.033 0.000 0.867 57 S HN 0.716 nan 8.310 nan 0.000 0.449 58 S N 1.326 117.021 115.700 -0.008 0.000 2.402 58 S HA 0.035 4.623 4.470 0.197 0.000 0.229 58 S C 1.942 176.546 174.600 0.007 0.000 1.021 58 S CA 0.856 59.058 58.200 0.004 0.000 0.974 58 S CB -0.761 62.442 63.200 0.005 0.000 0.800 58 S HN 0.536 nan 8.310 nan 0.000 0.484 59 L N 0.988 122.210 121.223 -0.003 0.000 1.994 59 L HA -0.039 4.420 4.340 0.197 0.000 0.208 59 L C 2.524 179.396 176.870 0.003 0.000 1.071 59 L CA 1.718 56.555 54.840 -0.005 0.000 0.745 59 L CB -0.453 41.597 42.059 -0.014 0.000 0.892 59 L HN 0.334 nan 8.230 nan 0.000 0.431 60 I N -0.260 120.306 120.570 -0.006 0.000 2.194 60 I HA -0.369 3.920 4.170 0.197 0.000 0.246 60 I C 2.575 178.717 176.117 0.041 0.000 1.093 60 I CA 1.505 62.801 61.300 -0.006 0.000 1.355 60 I CB -0.200 37.769 38.000 -0.051 0.000 1.046 60 I HN 0.424 nan 8.210 nan 0.000 0.413 61 Q N 0.758 120.583 119.800 0.043 0.000 2.119 61 Q HA -0.190 4.269 4.340 0.197 0.000 0.201 61 Q C 2.296 178.377 176.000 0.136 0.000 0.972 61 Q CA 2.180 58.047 55.803 0.107 0.000 0.847 61 Q CB -0.192 28.587 28.738 0.068 0.000 0.903 61 Q HN 0.522 nan 8.270 nan 0.000 0.433 62 S N -0.870 114.879 115.700 0.081 0.000 2.406 62 S HA -0.062 4.526 4.470 0.197 0.000 0.228 62 S C 1.881 176.543 174.600 0.104 0.000 1.020 62 S CA 0.784 59.029 58.200 0.076 0.000 0.965 62 S CB -0.352 62.871 63.200 0.038 0.000 0.798 62 S HN 0.479 nan 8.310 nan 0.000 0.488 63 L N -0.325 120.953 121.223 0.092 0.000 2.093 63 L HA 0.070 4.528 4.340 0.197 0.000 0.208 63 L C 2.441 179.422 176.870 0.185 0.000 1.085 63 L CA 1.669 56.572 54.840 0.106 0.000 0.755 63 L CB -0.549 41.541 42.059 0.053 0.000 0.904 63 L HN 0.394 nan 8.230 nan 0.000 0.435 64 F N 1.064 121.017 119.950 0.005 0.000 2.113 64 F HA -0.238 4.423 4.527 0.222 0.000 0.297 64 F C 2.229 178.003 175.800 -0.044 0.000 1.103 64 F CA 1.483 59.459 58.000 -0.040 0.000 1.248 64 F CB -0.007 38.948 39.000 -0.076 0.000 0.999 64 F HN 0.085 nan 8.300 nan 0.000 0.475 65 D N 0.271 120.609 120.400 -0.103 0.000 2.182 65 D HA -0.229 4.530 4.640 0.197 0.000 0.201 65 D C 1.922 178.144 176.300 -0.131 0.000 0.986 65 D CA 1.264 55.147 54.000 -0.195 0.000 0.847 65 D CB -0.621 40.168 40.800 -0.017 0.000 0.942 65 D HN 0.364 nan 8.370 nan 0.000 0.467 66 F N 1.513 121.380 119.950 -0.138 0.000 2.102 66 F HA -0.147 4.376 4.527 -0.007 0.000 0.298 66 F C 2.349 178.079 175.800 -0.117 0.000 1.105 66 F CA 1.121 59.065 58.000 -0.092 0.000 1.239 66 F CB -0.023 38.947 39.000 -0.049 0.000 0.991 66 F HN -0.228 nan 8.300 nan 0.000 0.474 67 R N 0.529 120.937 120.500 -0.153 0.000 2.081 67 R HA -0.114 4.345 4.340 0.197 0.000 0.235 67 R C 1.994 178.083 176.300 -0.352 0.000 1.131 67 R CA 1.583 57.537 56.100 -0.244 0.000 0.960 67 R CB -1.179 29.049 30.300 -0.120 0.000 0.856 67 R HN 0.347 nan 8.270 nan 0.000 0.436 68 L N 0.202 121.118 121.223 -0.512 0.000 2.131 68 L HA 0.001 4.459 4.340 0.197 0.000 0.210 68 L C 2.222 179.007 176.870 -0.142 0.000 1.092 68 L CA 2.014 56.492 54.840 -0.604 0.000 0.759 68 L CB -1.009 40.423 42.059 -1.044 0.000 0.903 68 L HN 0.308 nan 8.230 nan 0.000 0.435 69 A N -0.952 121.751 122.820 -0.194 0.000 1.898 69 A HA -0.093 4.345 4.320 0.197 0.000 0.216 69 A C 2.498 179.999 177.584 -0.138 0.000 1.181 69 A CA 1.509 53.480 52.037 -0.110 0.000 0.620 69 A CB -0.846 18.049 19.000 -0.176 0.000 0.819 69 A HN 0.380 nan 8.150 nan 0.000 0.442 70 A N -0.063 122.575 122.820 -0.302 0.000 1.908 70 A HA -0.094 4.344 4.320 0.197 0.000 0.218 70 A C 2.174 179.742 177.584 -0.025 0.000 1.181 70 A CA 1.631 53.528 52.037 -0.232 0.000 0.627 70 A CB -0.599 18.209 19.000 -0.320 0.000 0.818 70 A HN 0.488 nan 8.150 nan 0.000 0.445 71 L N -1.401 119.848 121.223 0.043 0.000 2.044 71 L HA -0.128 4.331 4.340 0.197 0.000 0.205 71 L C 2.787 179.794 176.870 0.228 0.000 1.075 71 L CA 1.534 56.485 54.840 0.185 0.000 0.747 71 L CB -0.620 41.623 42.059 0.307 0.000 0.903 71 L HN 0.472 nan 8.230 nan 0.000 0.435 72 R N 1.096 121.760 120.500 0.273 0.000 2.094 72 R HA -0.211 4.248 4.340 0.197 0.000 0.239 72 R C 2.301 178.628 176.300 0.045 0.000 1.137 72 R CA 1.897 58.065 56.100 0.112 0.000 0.943 72 R CB -0.382 30.009 30.300 0.151 0.000 0.850 72 R HN 0.272 nan 8.270 nan 0.000 0.433 73 I N -0.040 120.559 120.570 0.049 0.000 2.127 73 I HA -0.338 3.951 4.170 0.197 0.000 0.241 73 I C 2.811 178.946 176.117 0.031 0.000 1.075 73 I CA 1.633 62.944 61.300 0.019 0.000 1.334 73 I CB -0.715 37.287 38.000 0.004 0.000 1.040 73 I HN 0.400 nan 8.210 nan 0.000 0.405 74 H N 1.035 120.106 119.070 0.003 0.000 2.387 74 H HA -0.205 4.465 4.556 0.189 0.000 0.299 74 H C 2.154 177.502 175.328 0.033 0.000 1.090 74 H CA 2.013 58.071 56.048 0.018 0.000 1.332 74 H CB 0.035 29.815 29.762 0.029 0.000 1.386 74 H HN 0.447 nan 8.280 nan 0.000 0.516 75 Q N 0.216 120.125 119.800 0.181 0.000 1.967 75 Q HA -0.138 4.320 4.340 0.197 0.000 0.202 75 Q C 1.738 177.742 176.000 0.007 0.000 0.985 75 Q CA 1.689 57.561 55.803 0.115 0.000 0.839 75 Q CB 0.025 28.780 28.738 0.028 0.000 0.906 75 Q HN 0.381 nan 8.270 nan 0.000 0.423 76 D N -0.176 120.203 120.400 -0.035 0.000 2.228 76 D HA -0.121 4.638 4.640 0.197 0.000 0.203 76 D C 1.862 178.121 176.300 -0.068 0.000 0.988 76 D CA 1.075 55.038 54.000 -0.061 0.000 0.864 76 D CB -0.020 40.743 40.800 -0.062 0.000 0.928 76 D HN 0.147 nan 8.370 nan 0.000 0.469 77 S N -0.692 114.957 115.700 -0.084 0.000 2.371 77 S HA -0.056 4.533 4.470 0.197 0.000 0.221 77 S C 2.048 176.589 174.600 -0.098 0.000 1.036 77 S CA 0.887 59.022 58.200 -0.108 0.000 0.965 77 S CB -0.098 63.007 63.200 -0.159 0.000 0.845 77 S HN 0.246 nan 8.310 nan 0.000 0.475 78 T N 2.563 117.057 114.554 -0.100 0.000 2.803 78 T HA -0.045 4.424 4.350 0.197 0.000 0.269 78 T C 1.866 176.557 174.700 -0.016 0.000 1.052 78 T CA 1.122 63.228 62.100 0.009 0.000 1.136 78 T CB -0.379 68.581 68.868 0.153 0.000 0.864 78 T HN 0.420 nan 8.240 nan 0.000 0.467 79 A N 1.019 123.817 122.820 -0.038 0.000 2.216 79 A HA 0.000 4.439 4.320 0.197 0.000 0.214 79 A C 1.728 179.249 177.584 -0.106 0.000 1.160 79 A CA 0.980 52.971 52.037 -0.077 0.000 0.725 79 A CB -0.179 18.770 19.000 -0.085 0.000 0.784 79 A HN 0.442 nan 8.150 nan 0.000 0.472 80 K N -0.510 119.834 120.400 -0.093 0.000 2.676 80 K HA 0.132 4.570 4.320 0.197 0.000 0.205 80 K C -0.588 175.959 176.600 -0.088 0.000 1.084 80 K CA -0.200 56.030 56.287 -0.094 0.000 1.057 80 K CB 0.161 32.613 32.500 -0.079 0.000 0.791 80 K HN 0.288 nan 8.250 nan 0.000 0.484 81 N N 1.091 119.731 118.700 -0.099 0.000 2.645 81 N HA 0.150 5.008 4.740 0.197 0.000 0.233 81 N C 0.879 176.304 175.510 -0.141 0.000 1.058 81 N CA -0.148 52.856 53.050 -0.076 0.000 0.942 81 N CB 0.963 39.465 38.487 0.025 0.000 1.210 81 N HN 0.181 nan 8.380 nan 0.000 0.512 82 A N 1.934 124.690 122.820 -0.107 0.000 1.954 82 A HA -0.286 4.153 4.320 0.197 0.000 0.222 82 A C 2.215 179.710 177.584 -0.149 0.000 1.199 82 A CA 2.311 54.278 52.037 -0.117 0.000 0.657 82 A CB -0.818 18.135 19.000 -0.079 0.000 0.823 82 A HN 0.636 nan 8.150 nan 0.000 0.463 83 S N -0.739 114.894 115.700 -0.113 0.000 2.380 83 S HA -0.218 4.371 4.470 0.197 0.000 0.229 83 S C 1.837 176.238 174.600 -0.331 0.000 1.043 83 S CA 1.674 59.810 58.200 -0.106 0.000 1.038 83 S CB -0.539 62.706 63.200 0.076 0.000 0.872 83 S HN 0.598 nan 8.310 nan 0.000 0.456 84 L N 2.077 122.908 121.223 -0.653 0.000 1.973 84 L HA 0.007 4.465 4.340 0.197 0.000 0.208 84 L C 1.988 178.538 176.870 -0.532 0.000 1.073 84 L CA 1.592 55.791 54.840 -1.070 0.000 0.746 84 L CB -0.825 40.432 42.059 -1.335 0.000 0.891 84 L HN 0.154 nan 8.230 nan 0.000 0.433 85 I N 0.900 121.251 120.570 -0.364 0.000 2.143 85 I HA -0.372 3.916 4.170 0.197 0.000 0.245 85 I C 2.105 178.109 176.117 -0.189 0.000 1.068 85 I CA 1.698 62.859 61.300 -0.233 0.000 1.326 85 I CB -1.612 36.282 38.000 -0.175 0.000 1.028 85 I HN 0.491 nan 8.210 nan 0.000 0.412 86 N N 0.839 119.432 118.700 -0.179 0.000 2.396 86 N HA -0.024 4.835 4.740 0.197 0.000 0.180 86 N C 1.834 177.266 175.510 -0.130 0.000 1.028 86 N CA 1.227 54.200 53.050 -0.129 0.000 0.893 86 N CB -0.117 38.309 38.487 -0.102 0.000 0.967 86 N HN 0.383 nan 8.380 nan 0.000 0.440 87 A N 0.604 123.312 122.820 -0.188 0.000 2.016 87 A HA 0.023 4.462 4.320 0.197 0.000 0.217 87 A C 2.169 179.668 177.584 -0.141 0.000 1.162 87 A CA 0.517 52.454 52.037 -0.167 0.000 0.662 87 A CB -0.276 18.578 19.000 -0.242 0.000 0.812 87 A HN 0.193 nan 8.150 nan 0.000 0.450 88 L N -0.391 120.734 121.223 -0.163 0.000 2.068 88 L HA 0.005 4.464 4.340 0.197 0.000 0.204 88 L C 2.261 179.097 176.870 -0.057 0.000 1.076 88 L CA 1.647 56.426 54.840 -0.101 0.000 0.753 88 L CB -0.380 41.613 42.059 -0.110 0.000 0.910 88 L HN 0.103 nan 8.230 nan 0.000 0.439 89 V N -0.956 118.916 119.914 -0.070 0.000 2.490 89 V HA -0.229 4.009 4.120 0.197 0.000 0.250 89 V C 2.727 178.801 176.094 -0.034 0.000 1.061 89 V CA 1.644 63.915 62.300 -0.048 0.000 1.064 89 V CB -0.761 31.028 31.823 -0.057 0.000 0.670 89 V HN 0.601 nan 8.190 nan 0.000 0.461 90 S N -0.667 115.008 115.700 -0.041 0.000 2.440 90 S HA -0.226 4.363 4.470 0.197 0.000 0.238 90 S C 1.491 176.087 174.600 -0.008 0.000 1.010 90 S CA 1.225 59.409 58.200 -0.027 0.000 0.972 90 S CB -0.327 62.852 63.200 -0.034 0.000 0.774 90 S HN 0.520 nan 8.310 nan 0.000 0.501 91 R N 0.722 121.221 120.500 -0.002 0.000 3.872 91 R HA -0.156 4.303 4.340 0.197 0.000 0.341 91 R C -1.113 175.210 176.300 0.039 0.000 1.172 91 R CA 1.166 57.279 56.100 0.023 0.000 0.901 91 R CB -2.571 27.742 30.300 0.021 0.000 1.422 91 R HN 0.806 nan 8.270 nan 0.000 0.523 92 D N -2.144 118.275 120.400 0.032 0.000 2.440 92 D HA 0.333 5.092 4.640 0.197 0.000 0.239 92 D C 0.898 177.242 176.300 0.073 0.000 1.084 92 D CA -0.109 53.921 54.000 0.050 0.000 0.843 92 D CB 1.651 42.471 40.800 0.034 0.000 1.097 92 D HN -0.000 nan 8.370 nan 0.000 0.531 93 S N 2.182 117.961 115.700 0.131 0.000 2.465 93 S HA -0.288 4.301 4.470 0.197 0.000 0.241 93 S C 1.764 176.482 174.600 0.198 0.000 1.000 93 S CA 1.101 59.435 58.200 0.223 0.000 0.964 93 S CB -0.691 62.686 63.200 0.295 0.000 0.763 93 S HN 0.576 nan 8.310 nan 0.000 0.512 94 S N 2.618 118.395 115.700 0.129 0.000 2.345 94 S HA -0.031 4.558 4.470 0.197 0.000 0.219 94 S C 1.997 176.652 174.600 0.091 0.000 1.031 94 S CA 0.525 58.796 58.200 0.118 0.000 0.984 94 S CB -0.578 62.672 63.200 0.084 0.000 0.874 94 S HN 0.550 nan 8.310 nan 0.000 0.451 95 R N 1.007 121.536 120.500 0.048 0.000 2.091 95 R HA 0.068 4.527 4.340 0.197 0.000 0.238 95 R C 2.443 178.752 176.300 0.014 0.000 1.136 95 R CA 1.614 57.730 56.100 0.025 0.000 0.959 95 R CB -0.793 29.500 30.300 -0.012 0.000 0.856 95 R HN 0.415 nan 8.270 nan 0.000 0.437 96 L N 0.604 121.795 121.223 -0.053 0.000 1.989 96 L HA -0.250 4.208 4.340 0.197 0.000 0.211 96 L C 1.932 178.799 176.870 -0.005 0.000 1.071 96 L CA 1.358 56.076 54.840 -0.203 0.000 0.749 96 L CB -0.556 41.224 42.059 -0.466 0.000 0.890 96 L HN 0.250 nan 8.230 nan 0.000 0.431 97 D N -0.295 120.215 120.400 0.183 0.000 2.087 97 D HA -0.178 4.581 4.640 0.197 0.000 0.192 97 D C 2.101 178.569 176.300 0.280 0.000 0.993 97 D CA 1.216 55.457 54.000 0.401 0.000 0.828 97 D CB -0.178 40.853 40.800 0.385 0.000 0.968 97 D HN 0.278 nan 8.370 nan 0.000 0.448 98 E N 0.640 120.942 120.200 0.170 0.000 2.070 98 E HA -0.184 4.285 4.350 0.197 0.000 0.197 98 E C 2.046 178.674 176.600 0.046 0.000 1.004 98 E CA 0.366 56.826 56.400 0.100 0.000 0.805 98 E CB -0.871 28.870 29.700 0.068 0.000 0.744 98 E HN 0.360 nan 8.360 nan 0.000 0.451 99 F N 0.775 120.651 119.950 -0.124 0.000 2.065 99 F HA -0.265 4.379 4.527 0.196 0.000 0.298 99 F C 2.131 177.746 175.800 -0.308 0.000 1.112 99 F CA 1.614 59.442 58.000 -0.287 0.000 1.212 99 F CB -0.457 38.231 39.000 -0.520 0.000 0.975 99 F HN -0.065 nan 8.300 nan 0.000 0.476 100 F N 0.519 120.472 119.950 0.005 0.000 2.206 100 F HA -0.140 4.503 4.527 0.194 0.000 0.298 100 F C 2.899 178.680 175.800 -0.031 0.000 1.090 100 F CA 1.241 59.230 58.000 -0.017 0.000 1.323 100 F CB -1.005 38.079 39.000 0.140 0.000 1.028 100 F HN 0.101 nan 8.300 nan 0.000 0.492 101 S N -0.557 115.247 115.700 0.173 0.000 2.382 101 S HA -0.225 4.363 4.470 0.197 0.000 0.228 101 S C 2.167 176.772 174.600 0.007 0.000 1.027 101 S CA 1.291 59.554 58.200 0.106 0.000 0.991 101 S CB -1.024 62.239 63.200 0.105 0.000 0.823 101 S HN 0.435 nan 8.310 nan 0.000 0.469 102 S N 1.407 117.058 115.700 -0.082 0.000 2.362 102 S HA 0.003 4.592 4.470 0.197 0.000 0.221 102 S C 1.880 176.377 174.600 -0.173 0.000 1.032 102 S CA 0.850 58.971 58.200 -0.131 0.000 0.973 102 S CB -1.001 62.090 63.200 -0.181 0.000 0.849 102 S HN 0.334 nan 8.310 nan 0.000 0.465 103 V N 3.123 122.850 119.914 -0.313 0.000 2.278 103 V HA -0.219 4.019 4.120 0.197 0.000 0.251 103 V C 2.357 178.427 176.094 -0.040 0.000 1.062 103 V CA 2.506 64.659 62.300 -0.244 0.000 1.038 103 V CB -0.794 30.849 31.823 -0.300 0.000 0.646 103 V HN 0.558 nan 8.190 nan 0.000 0.447 104 D N -0.452 119.944 120.400 -0.007 0.000 2.234 104 D HA -0.121 4.637 4.640 0.197 0.000 0.205 104 D C 2.090 178.391 176.300 0.001 0.000 0.962 104 D CA 1.052 55.059 54.000 0.011 0.000 0.855 104 D CB -0.347 40.486 40.800 0.054 0.000 0.951 104 D HN 0.789 nan 8.370 nan 0.000 0.500 105 E N 0.704 120.899 120.200 -0.007 0.000 2.253 105 E HA -0.209 4.260 4.350 0.197 0.000 0.202 105 E C 1.680 178.278 176.600 -0.003 0.000 1.014 105 E CA 1.023 57.420 56.400 -0.005 0.000 0.823 105 E CB -0.209 29.482 29.700 -0.015 0.000 0.736 105 E HN 0.314 nan 8.360 nan 0.000 0.478 106 L N -0.479 120.741 121.223 -0.004 0.000 2.948 106 L HA 0.132 4.590 4.340 0.197 0.000 0.259 106 L C 0.844 177.720 176.870 0.009 0.000 1.136 106 L CA 0.006 54.848 54.840 0.003 0.000 0.959 106 L CB 0.624 42.684 42.059 0.001 0.000 1.370 106 L HN -0.030 nan 8.230 nan 0.000 0.552 107 E N 1.363 121.566 120.200 0.005 0.000 2.394 107 E HA 0.228 4.697 4.350 0.197 0.000 0.191 107 E C 0.368 176.949 176.600 -0.033 0.000 1.044 107 E CA -0.132 56.265 56.400 -0.005 0.000 0.939 107 E CB -0.273 29.426 29.700 -0.002 0.000 1.089 107 E HN 0.348 nan 8.360 nan 0.000 0.456 108 L N 0.252 121.468 121.223 -0.012 0.000 2.503 108 L HA -0.102 4.356 4.340 0.197 0.000 0.287 108 L C 1.676 178.547 176.870 0.001 0.000 1.252 108 L CA 0.661 55.498 54.840 -0.004 0.000 0.835 108 L CB -0.163 41.901 42.059 0.009 0.000 1.099 108 L HN 0.133 nan 8.230 nan 0.000 0.516 109 S N -0.255 115.450 115.700 0.010 0.000 2.524 109 S HA -0.324 4.265 4.470 0.197 0.000 0.249 109 S C 0.978 175.582 174.600 0.007 0.000 1.261 109 S CA 1.854 60.066 58.200 0.021 0.000 1.551 109 S CB -1.269 61.949 63.200 0.029 0.000 1.976 109 S HN 0.976 nan 8.310 nan 0.000 0.639 110 N N 0.378 119.067 118.700 -0.019 0.000 2.203 110 N HA 0.496 5.354 4.740 0.197 0.000 0.207 110 N C -0.015 175.436 175.510 -0.099 0.000 1.130 110 N CA 0.423 53.445 53.050 -0.047 0.000 0.861 110 N CB 0.497 38.957 38.487 -0.045 0.000 1.005 110 N HN 0.553 nan 8.380 nan 0.000 0.507 111 A N 1.514 124.294 122.820 -0.068 0.000 2.293 111 A HA 0.560 4.999 4.320 0.197 0.000 0.302 111 A C -2.322 175.269 177.584 0.010 0.000 1.119 111 A CA -1.160 50.838 52.037 -0.064 0.000 0.823 111 A CB 0.391 19.378 19.000 -0.022 0.000 1.097 111 A HN 0.017 nan 8.150 nan 0.000 0.491 112 P HA 0.300 nan 4.420 nan 0.000 0.276 112 P C -0.346 177.017 177.300 0.106 0.000 1.261 112 P CA -0.359 62.796 63.100 0.092 0.000 0.800 112 P CB 0.688 32.463 31.700 0.125 0.000 1.066 113 D N -0.613 119.853 120.400 0.110 0.000 2.183 113 D HA 0.079 4.838 4.640 0.197 0.000 0.205 113 D C 0.520 176.922 176.300 0.169 0.000 0.962 113 D CA 1.146 55.236 54.000 0.151 0.000 0.849 113 D CB 0.126 40.967 40.800 0.069 0.000 0.978 113 D HN 0.209 nan 8.370 nan 0.000 0.488 114 L N 0.155 121.448 121.223 0.117 0.000 2.362 114 L HA 0.526 4.984 4.340 0.197 0.000 0.271 114 L C -0.169 176.791 176.870 0.151 0.000 1.002 114 L CA -0.667 54.263 54.840 0.149 0.000 0.818 114 L CB 2.725 44.870 42.059 0.143 0.000 1.298 114 L HN -0.313 nan 8.230 nan 0.000 0.420 115 R N 2.914 123.509 120.500 0.158 0.000 2.535 115 R HA 0.595 5.054 4.340 0.197 0.000 0.274 115 R C -2.004 174.414 176.300 0.197 0.000 1.090 115 R CA -0.590 55.581 56.100 0.119 0.000 0.930 115 R CB 2.439 32.787 30.300 0.080 0.000 1.223 115 R HN 0.537 nan 8.270 nan 0.000 0.441 116 F N 1.750 121.797 119.950 0.162 0.000 2.654 116 F HA 0.546 5.194 4.527 0.201 0.000 0.314 116 F C -1.494 174.513 175.800 0.345 0.000 1.116 116 F CA -1.072 57.031 58.000 0.171 0.000 1.017 116 F CB 0.871 39.856 39.000 -0.026 0.000 1.285 116 F HN 0.243 nan 8.300 nan 0.000 0.448 117 I N 2.688 123.608 120.570 0.584 0.000 2.499 117 I HA 0.650 4.939 4.170 0.197 0.000 0.296 117 I C 0.073 176.484 176.117 0.490 0.000 0.992 117 I CA -0.606 60.965 61.300 0.452 0.000 1.297 117 I CB 1.795 40.026 38.000 0.386 0.000 1.410 117 I HN 0.789 nan 8.210 nan 0.000 0.507 118 S N 2.941 118.907 115.700 0.444 0.000 2.542 118 S HA 0.352 4.941 4.470 0.197 0.000 0.276 118 S C -1.295 173.499 174.600 0.323 0.000 1.148 118 S CA -0.499 57.930 58.200 0.380 0.000 0.886 118 S CB 1.742 65.197 63.200 0.425 0.000 1.109 118 S HN 0.546 nan 8.310 nan 0.000 0.458 119 S N 2.643 118.456 115.700 0.188 0.000 2.594 119 S HA 0.622 5.211 4.470 0.197 0.000 0.322 119 S C -0.082 174.552 174.600 0.058 0.000 1.085 119 S CA 0.108 58.338 58.200 0.050 0.000 1.116 119 S CB -0.478 62.676 63.200 -0.077 0.000 0.979 119 S HN 0.960 nan 8.310 nan 0.000 0.465 120 H N 2.063 121.238 119.070 0.175 0.000 1.452 120 H HA -0.185 4.489 4.556 0.197 0.000 0.090 120 H C -0.126 175.251 175.328 0.083 0.000 1.168 120 H CA 0.685 56.794 56.048 0.102 0.000 1.901 120 H CB -0.850 28.957 29.762 0.075 0.000 2.257 120 H HN 0.568 nan 8.280 nan 0.000 0.961 121 D N 0.828 121.355 120.400 0.212 0.000 2.363 121 D HA -0.029 4.730 4.640 0.197 0.000 0.220 121 D C 0.339 176.683 176.300 0.073 0.000 0.994 121 D CA 0.473 54.529 54.000 0.093 0.000 0.890 121 D CB -0.351 40.479 40.800 0.049 0.000 0.906 121 D HN 0.168 nan 8.370 nan 0.000 0.530 122 N N 1.307 120.071 118.700 0.108 0.000 2.508 122 N HA 0.078 4.937 4.740 0.197 0.000 0.253 122 N C -0.408 175.155 175.510 0.088 0.000 1.145 122 N CA -0.131 52.965 53.050 0.077 0.000 0.973 122 N CB -0.066 38.468 38.487 0.077 0.000 1.305 122 N HN 0.038 nan 8.380 nan 0.000 0.506 123 I N 4.945 125.547 120.570 0.053 0.000 2.574 123 I HA -0.083 4.206 4.170 0.197 0.000 0.291 123 I C 1.573 177.754 176.117 0.106 0.000 1.131 123 I CA -0.060 61.287 61.300 0.078 0.000 1.352 123 I CB 0.454 38.416 38.000 -0.062 0.000 1.431 123 I HN 0.443 nan 8.210 nan 0.000 0.543 124 L N 5.814 127.145 121.223 0.180 0.000 2.044 124 L HA -0.019 4.440 4.340 0.197 0.000 0.205 124 L C 0.549 177.585 176.870 0.278 0.000 1.075 124 L CA 1.180 56.137 54.840 0.196 0.000 0.747 124 L CB -0.156 42.023 42.059 0.201 0.000 0.903 124 L HN 0.608 nan 8.230 nan 0.000 0.435 125 W N 0.073 121.442 121.300 0.115 0.000 3.033 125 W HA 0.412 5.188 4.660 0.195 0.000 0.336 125 W C -1.619 174.976 176.519 0.126 0.000 1.173 125 W CA -1.007 56.403 57.345 0.108 0.000 1.185 125 W CB 1.570 31.105 29.460 0.125 0.000 1.425 125 W HN -0.050 nan 8.180 nan 0.000 0.536 126 D N 2.619 122.373 120.400 -1.077 0.000 2.964 126 D HA 0.157 4.915 4.640 0.197 0.000 0.234 126 D C 0.502 175.863 176.300 -1.564 0.000 1.223 126 D CA -0.442 52.960 54.000 -0.996 0.000 0.889 126 D CB 1.720 42.248 40.800 -0.453 0.000 1.609 126 D HN 0.385 nan 8.370 nan 0.000 0.523 127 D N 3.061 122.654 120.400 -1.344 0.000 2.378 127 D HA 0.032 4.790 4.640 0.197 0.000 0.222 127 D C 1.665 177.789 176.300 -0.293 0.000 0.980 127 D CA 1.020 54.600 54.000 -0.700 0.000 0.907 127 D CB -0.341 40.363 40.800 -0.161 0.000 0.899 127 D HN 0.899 nan 8.370 nan 0.000 0.527 128 G N 0.520 109.149 108.800 -0.284 0.000 2.179 128 G HA2 -0.406 3.673 3.960 0.197 0.000 0.260 128 G HA3 -0.406 3.673 3.960 0.197 0.000 0.260 128 G C 0.946 175.844 174.900 -0.005 0.000 0.977 128 G CA 0.449 45.473 45.100 -0.127 0.000 0.641 128 G HN 0.493 nan 8.290 nan 0.000 0.533 129 N N 0.650 119.383 118.700 0.055 0.000 2.459 129 N HA 0.332 5.191 4.740 0.197 0.000 0.181 129 N C 2.543 178.259 175.510 0.344 0.000 1.046 129 N CA 1.147 54.319 53.050 0.203 0.000 0.904 129 N CB -0.160 38.491 38.487 0.274 0.000 0.964 129 N HN 0.631 nan 8.380 nan 0.000 0.444 130 A N 0.940 123.886 122.820 0.211 0.000 1.892 130 A HA -0.260 4.179 4.320 0.197 0.000 0.218 130 A C 2.321 180.013 177.584 0.180 0.000 1.188 130 A CA 2.167 54.323 52.037 0.198 0.000 0.631 130 A CB -1.014 18.000 19.000 0.022 0.000 0.822 130 A HN 0.440 nan 8.150 nan 0.000 0.447 131 S N -1.180 114.577 115.700 0.095 0.000 2.382 131 S HA -0.188 4.401 4.470 0.197 0.000 0.228 131 S C 1.811 176.431 174.600 0.035 0.000 1.027 131 S CA 1.418 59.646 58.200 0.046 0.000 0.991 131 S CB -0.806 62.406 63.200 0.019 0.000 0.823 131 S HN 0.658 nan 8.310 nan 0.000 0.469 132 F N 1.911 121.817 119.950 -0.074 0.000 2.250 132 F HA -0.030 4.615 4.527 0.196 0.000 0.301 132 F C 1.413 177.021 175.800 -0.320 0.000 1.077 132 F CA 0.863 58.731 58.000 -0.220 0.000 1.348 132 F CB -0.490 38.305 39.000 -0.341 0.000 1.040 132 F HN 0.217 nan 8.300 nan 0.000 0.509 133 Y N 0.115 120.338 120.300 -0.128 0.000 2.466 133 Y HA 0.313 4.982 4.550 0.198 0.000 0.272 133 Y C 1.706 177.516 175.900 -0.149 0.000 1.169 133 Y CA 0.214 58.204 58.100 -0.183 0.000 1.285 133 Y CB -0.106 38.353 38.460 -0.003 0.000 1.078 133 Y HN 0.111 nan 8.280 nan 0.000 0.523 134 G N 1.441 110.214 108.800 -0.044 0.000 2.225 134 G HA2 -0.287 3.792 3.960 0.197 0.000 0.264 134 G HA3 -0.287 3.792 3.960 0.197 0.000 0.264 134 G C -0.257 174.644 174.900 0.002 0.000 1.060 134 G CA -0.009 45.068 45.100 -0.039 0.000 0.833 134 G HN 0.360 nan 8.290 nan 0.000 0.498 135 I N 0.818 121.405 120.570 0.028 0.000 2.355 135 I HA 0.578 4.866 4.170 0.197 0.000 0.288 135 I C 0.844 176.945 176.117 -0.027 0.000 0.999 135 I CA -0.777 60.527 61.300 0.007 0.000 1.163 135 I CB 1.751 39.767 38.000 0.028 0.000 1.316 135 I HN 0.301 nan 8.210 nan 0.000 0.454 136 A N 4.629 127.422 122.820 -0.045 0.000 2.488 136 A HA 0.095 4.533 4.320 0.197 0.000 0.249 136 A C 1.104 178.631 177.584 -0.095 0.000 1.083 136 A CA -0.198 51.802 52.037 -0.061 0.000 0.768 136 A CB 0.591 19.558 19.000 -0.055 0.000 1.017 136 A HN 0.811 nan 8.150 nan 0.000 0.496 137 Q N 0.552 120.288 119.800 -0.107 0.000 2.344 137 Q HA -0.252 4.207 4.340 0.197 0.000 0.212 137 Q C 1.980 177.881 176.000 -0.165 0.000 0.991 137 Q CA 2.378 58.087 55.803 -0.156 0.000 0.897 137 Q CB -0.110 28.547 28.738 -0.135 0.000 0.915 137 Q HN 0.854 nan 8.270 nan 0.000 0.438 138 Q N 0.322 120.051 119.800 -0.118 0.000 2.016 138 Q HA -0.167 4.292 4.340 0.197 0.000 0.200 138 Q C 1.210 177.137 176.000 -0.121 0.000 0.978 138 Q CA 1.565 57.304 55.803 -0.106 0.000 0.833 138 Q CB -0.171 28.522 28.738 -0.074 0.000 0.895 138 Q HN 0.388 nan 8.270 nan 0.000 0.427 139 E N 0.359 120.495 120.200 -0.108 0.000 2.501 139 E HA -0.111 4.358 4.350 0.197 0.000 0.203 139 E C 1.626 178.144 176.600 -0.137 0.000 1.072 139 E CA 0.296 56.636 56.400 -0.100 0.000 0.885 139 E CB 0.053 29.710 29.700 -0.072 0.000 0.813 139 E HN 0.251 nan 8.360 nan 0.000 0.556 140 L N -0.223 120.866 121.223 -0.223 0.000 2.298 140 L HA 0.012 4.470 4.340 0.197 0.000 0.209 140 L C 1.599 178.278 176.870 -0.320 0.000 1.084 140 L CA 0.822 55.446 54.840 -0.360 0.000 0.816 140 L CB -0.424 41.218 42.059 -0.696 0.000 0.967 140 L HN -0.001 nan 8.230 nan 0.000 0.460 141 N N -0.097 118.457 118.700 -0.243 0.000 2.223 141 N HA -0.159 4.699 4.740 0.197 0.000 0.185 141 N C 1.547 176.990 175.510 -0.112 0.000 1.016 141 N CA 1.055 54.005 53.050 -0.167 0.000 0.863 141 N CB -0.070 38.346 38.487 -0.118 0.000 0.983 141 N HN 0.295 nan 8.380 nan 0.000 0.429 142 K N 0.158 120.500 120.400 -0.097 0.000 2.228 142 K HA 0.068 4.507 4.320 0.197 0.000 0.202 142 K C 1.574 178.143 176.600 -0.052 0.000 1.051 142 K CA 0.586 56.836 56.287 -0.062 0.000 0.960 142 K CB 0.028 32.497 32.500 -0.051 0.000 0.743 142 K HN 0.198 nan 8.250 nan 0.000 0.458 143 L N 0.819 122.005 121.223 -0.062 0.000 2.156 143 L HA -0.082 4.376 4.340 0.197 0.000 0.208 143 L C 2.226 179.076 176.870 -0.033 0.000 1.095 143 L CA 0.745 55.572 54.840 -0.022 0.000 0.770 143 L CB -0.389 41.678 42.059 0.015 0.000 0.914 143 L HN 0.139 nan 8.230 nan 0.000 0.439 144 I N -0.391 120.120 120.570 -0.098 0.000 2.163 144 I HA -0.294 3.995 4.170 0.197 0.000 0.243 144 I C 2.781 178.883 176.117 -0.025 0.000 1.085 144 I CA 1.228 62.444 61.300 -0.139 0.000 1.347 144 I CB -0.378 37.537 38.000 -0.143 0.000 1.044 144 I HN 0.265 nan 8.210 nan 0.000 0.408 145 R N 0.480 120.959 120.500 -0.034 0.000 2.092 145 R HA -0.127 4.331 4.340 0.197 0.000 0.231 145 R C 2.345 178.619 176.300 -0.044 0.000 1.119 145 R CA 1.077 57.160 56.100 -0.029 0.000 0.970 145 R CB -0.662 29.621 30.300 -0.028 0.000 0.864 145 R HN 0.320 nan 8.270 nan 0.000 0.440 146 R N 0.429 120.903 120.500 -0.042 0.000 2.096 146 R HA -0.062 4.396 4.340 0.197 0.000 0.235 146 R C 1.567 177.765 176.300 -0.170 0.000 1.127 146 R CA 1.028 57.096 56.100 -0.053 0.000 0.968 146 R CB 0.140 30.434 30.300 -0.011 0.000 0.861 146 R HN -0.008 nan 8.270 nan 0.000 0.440 147 V N 0.264 120.066 119.914 -0.187 0.000 3.444 147 V HA 0.216 4.455 4.120 0.197 0.000 0.308 147 V C 0.999 176.900 176.094 -0.322 0.000 1.371 147 V CA 0.445 62.477 62.300 -0.447 0.000 1.141 147 V CB 0.409 32.188 31.823 -0.073 0.000 1.037 147 V HN 0.292 nan 8.190 nan 0.000 0.433 148 A N 0.564 123.276 122.820 -0.180 0.000 2.219 148 A HA 0.013 4.452 4.320 0.197 0.000 0.201 148 A C 0.659 178.164 177.584 -0.131 0.000 1.345 148 A CA 1.040 52.997 52.037 -0.133 0.000 0.930 148 A CB -0.816 18.133 19.000 -0.085 0.000 0.743 148 A HN 0.443 nan 8.150 nan 0.000 0.519 149 I N 0.309 120.813 120.570 -0.110 0.000 2.668 149 I HA 0.136 4.425 4.170 0.197 0.000 0.276 149 I C 0.272 176.411 176.117 0.037 0.000 1.139 149 I CA -0.133 61.174 61.300 0.012 0.000 1.133 149 I CB 0.849 38.927 38.000 0.130 0.000 1.327 149 I HN 0.025 nan 8.210 nan 0.000 0.520 150 S N 2.939 118.610 115.700 -0.049 0.000 2.516 150 S HA 0.151 4.740 4.470 0.197 0.000 0.285 150 S C 1.568 176.140 174.600 -0.046 0.000 1.312 150 S CA 1.051 59.221 58.200 -0.049 0.000 1.026 150 S CB -0.066 63.157 63.200 0.038 0.000 0.801 150 S HN 1.140 nan 8.310 nan 0.000 0.504 151 G N 1.498 110.233 108.800 -0.108 0.000 2.200 151 G HA2 -0.311 3.767 3.960 0.197 0.000 0.267 151 G HA3 -0.311 3.767 3.960 0.197 0.000 0.267 151 G C -0.132 174.673 174.900 -0.159 0.000 0.993 151 G CA 0.590 45.607 45.100 -0.138 0.000 0.701 151 G HN 0.769 nan 8.290 nan 0.000 0.524 152 N N -1.239 117.372 118.700 -0.148 0.000 2.249 152 N HA 0.437 5.295 4.740 0.197 0.000 0.296 152 N C -0.624 174.771 175.510 -0.191 0.000 1.051 152 N CA -0.861 52.100 53.050 -0.149 0.000 0.815 152 N CB 1.221 39.651 38.487 -0.095 0.000 1.487 152 N HN 0.204 nan 8.380 nan 0.000 0.475 153 W N 0.956 122.190 121.300 -0.110 0.000 2.190 153 W HA 0.174 4.943 4.660 0.182 0.000 0.330 153 W C 0.139 176.524 176.519 -0.223 0.000 1.299 153 W CA 0.246 57.549 57.345 -0.069 0.000 1.215 153 W CB 0.420 29.839 29.460 -0.068 0.000 1.147 153 W HN 0.412 nan 8.180 nan 0.000 0.563 154 H N 2.460 121.722 119.070 0.321 0.000 2.589 154 H HA 0.340 5.015 4.556 0.199 0.000 0.351 154 H C -0.649 174.805 175.328 0.211 0.000 1.074 154 H CA -0.885 55.289 56.048 0.210 0.000 1.203 154 H CB 1.377 31.228 29.762 0.150 0.000 1.558 154 H HN 0.225 nan 8.280 nan 0.000 0.522 155 L N 5.258 126.622 121.223 0.234 0.000 2.283 155 L HA 0.424 4.883 4.340 0.197 0.000 0.287 155 L C -0.603 176.400 176.870 0.222 0.000 1.073 155 L CA -0.645 54.303 54.840 0.180 0.000 0.822 155 L CB -0.140 41.943 42.059 0.041 0.000 1.186 155 L HN 0.516 nan 8.230 nan 0.000 0.436 156 V N 1.962 122.004 119.914 0.215 0.000 3.001 156 V HA 0.642 4.881 4.120 0.197 0.000 0.314 156 V C -0.907 175.252 176.094 0.110 0.000 1.099 156 V CA -0.842 61.560 62.300 0.171 0.000 0.989 156 V CB 2.096 34.004 31.823 0.142 0.000 1.040 156 V HN 0.724 nan 8.190 nan 0.000 0.434 157 Q N 0.670 120.493 119.800 0.038 0.000 2.297 157 Q HA 0.870 5.328 4.340 0.197 0.000 0.268 157 Q C -0.420 175.537 176.000 -0.072 0.000 1.045 157 Q CA -0.388 55.349 55.803 -0.110 0.000 0.861 157 Q CB 1.938 30.577 28.738 -0.166 0.000 1.344 157 Q HN 1.029 nan 8.270 nan 0.000 0.452 158 T N 0.662 115.154 114.554 -0.103 0.000 3.159 158 T HA 0.515 4.983 4.350 0.197 0.000 0.343 158 T C -2.828 171.836 174.700 -0.060 0.000 1.364 158 T CA -1.599 60.465 62.100 -0.060 0.000 1.102 158 T CB 1.157 70.003 68.868 -0.036 0.000 1.263 158 T HN 0.226 nan 8.240 nan 0.000 0.477 159 P HA 0.399 nan 4.420 nan 0.000 0.271 159 P C -1.323 175.961 177.300 -0.025 0.000 1.216 159 P CA -0.105 62.974 63.100 -0.035 0.000 0.776 159 P CB 0.764 32.445 31.700 -0.032 0.000 0.881 160 S N 2.473 118.162 115.700 -0.018 0.000 2.357 160 S HA 0.147 4.735 4.470 0.197 0.000 0.209 160 S C -0.629 173.962 174.600 -0.015 0.000 0.981 160 S CA -0.511 57.681 58.200 -0.012 0.000 1.106 160 S CB -0.635 62.569 63.200 0.005 0.000 1.266 160 S HN 0.518 nan 8.310 nan 0.000 0.410 161 E N 2.500 122.687 120.200 -0.021 0.000 2.252 161 E HA -0.223 4.246 4.350 0.197 0.000 0.218 161 E C 0.809 177.400 176.600 -0.016 0.000 1.253 161 E CA 0.839 57.225 56.400 -0.023 0.000 0.705 161 E CB -1.679 28.001 29.700 -0.034 0.000 1.172 161 E HN 1.600 nan 8.360 nan 0.000 0.369 162 G N 0.273 109.065 108.800 -0.012 0.000 2.136 162 G HA2 -0.342 3.736 3.960 0.197 0.000 0.242 162 G HA3 -0.342 3.736 3.960 0.197 0.000 0.242 162 G C -0.048 174.853 174.900 0.001 0.000 0.989 162 G CA 0.645 45.741 45.100 -0.007 0.000 0.682 162 G HN 0.266 nan 8.290 nan 0.000 0.522 163 K N 0.591 120.992 120.400 0.002 0.000 2.619 163 K HA 0.435 4.874 4.320 0.197 0.000 0.251 163 K C 0.110 176.715 176.600 0.008 0.000 0.987 163 K CA -0.096 56.201 56.287 0.017 0.000 0.844 163 K CB 1.621 34.139 32.500 0.031 0.000 1.237 163 K HN 0.478 nan 8.250 nan 0.000 0.447 164 S N 0.881 116.578 115.700 -0.005 0.000 2.525 164 S HA 0.136 4.724 4.470 0.197 0.000 0.285 164 S C 0.369 174.922 174.600 -0.079 0.000 1.283 164 S CA -0.725 57.430 58.200 -0.075 0.000 1.072 164 S CB 0.524 63.645 63.200 -0.133 0.000 0.867 164 S HN 0.261 nan 8.310 nan 0.000 0.492 165 V N 5.141 125.004 119.914 -0.086 0.000 2.432 165 V HA 0.238 4.477 4.120 0.197 0.000 0.275 165 V C 0.355 176.384 176.094 -0.109 0.000 1.043 165 V CA -0.565 61.728 62.300 -0.011 0.000 0.925 165 V CB 0.604 32.439 31.823 0.020 0.000 0.985 165 V HN 0.872 nan 8.190 nan 0.000 0.466 166 H N 5.924 125.043 119.070 0.081 0.000 2.517 166 H HA 0.550 5.224 4.556 0.197 0.000 0.317 166 H C -0.525 174.850 175.328 0.079 0.000 1.080 166 H CA -0.107 56.009 56.048 0.112 0.000 1.301 166 H CB 1.473 31.328 29.762 0.155 0.000 1.425 166 H HN 0.459 nan 8.280 nan 0.000 0.471 167 I N 3.610 124.274 120.570 0.155 0.000 2.730 167 I HA 0.277 4.565 4.170 0.197 0.000 0.298 167 I C -0.237 175.983 176.117 0.172 0.000 1.089 167 I CA -0.702 60.672 61.300 0.124 0.000 1.041 167 I CB 2.406 40.458 38.000 0.086 0.000 1.235 167 I HN 0.238 nan 8.210 nan 0.000 0.423 171 R N 1.492 121.762 120.500 -0.383 0.000 2.750 171 R HA 0.711 5.170 4.340 0.197 0.000 0.281 171 R C -1.395 174.738 176.300 -0.277 0.000 0.972 171 R CA -0.837 54.950 56.100 -0.521 0.000 0.912 171 R CB 2.461 32.146 30.300 -1.024 0.000 1.187 171 R HN 0.349 nan 8.270 nan 0.000 0.464 172 S N 0.967 116.546 115.700 -0.201 0.000 2.521 172 S HA 0.337 4.926 4.470 0.197 0.000 0.295 172 S C -0.830 173.698 174.600 -0.121 0.000 1.098 172 S CA -0.801 57.330 58.200 -0.115 0.000 0.999 172 S CB 1.827 64.953 63.200 -0.124 0.000 1.034 172 S HN 0.729 nan 8.310 nan 0.000 0.483 173 S N 3.253 118.825 115.700 -0.213 0.000 2.565 173 S HA 0.503 5.092 4.470 0.197 0.000 0.276 173 S C -0.399 173.966 174.600 -0.393 0.000 1.326 173 S CA -0.636 57.183 58.200 -0.635 0.000 1.045 173 S CB -0.054 62.729 63.200 -0.695 0.000 0.918 173 S HN 0.576 nan 8.310 nan 0.000 0.505 174 L N 3.688 124.667 121.223 -0.406 0.000 2.272 174 L HA 0.469 4.928 4.340 0.197 0.000 0.284 174 L C -0.182 176.545 176.870 -0.238 0.000 1.045 174 L CA -0.376 54.314 54.840 -0.250 0.000 0.842 174 L CB 0.290 42.236 42.059 -0.188 0.000 1.224 174 L HN 0.637 nan 8.230 nan 0.000 0.430 175 I N 2.054 122.508 120.570 -0.194 0.000 2.677 175 I HA 0.229 4.517 4.170 0.197 0.000 0.305 175 I C 0.424 176.467 176.117 -0.123 0.000 0.988 175 I CA -0.502 60.705 61.300 -0.155 0.000 1.260 175 I CB 1.667 39.588 38.000 -0.132 0.000 1.410 175 I HN 0.569 nan 8.210 nan 0.000 0.523 176 E N 3.765 123.904 120.200 -0.101 0.000 2.146 176 E HA 0.483 4.951 4.350 0.197 0.000 0.282 176 E C -0.172 176.385 176.600 -0.072 0.000 0.989 176 E CA -0.633 55.716 56.400 -0.085 0.000 0.799 176 E CB 1.283 30.939 29.700 -0.073 0.000 1.088 176 E HN 0.699 nan 8.360 nan 0.000 0.397 180 G N 2.563 111.339 108.800 -0.041 0.000 2.216 180 G HA2 -0.369 3.709 3.960 0.197 0.000 0.269 180 G HA3 -0.369 3.709 3.960 0.197 0.000 0.269 180 G C 0.099 174.971 174.900 -0.045 0.000 0.981 180 G CA 1.135 46.209 45.100 -0.043 0.000 0.658 180 G HN 0.902 nan 8.290 nan 0.000 0.539 181 Q N 0.334 120.106 119.800 -0.045 0.000 2.288 181 Q HA 0.619 5.077 4.340 0.197 0.000 0.258 181 Q C 0.179 176.137 176.000 -0.070 0.000 0.957 181 Q CA -0.933 54.843 55.803 -0.044 0.000 0.919 181 Q CB 2.091 30.810 28.738 -0.032 0.000 1.185 181 Q HN 0.154 nan 8.270 nan 0.000 0.408 182 V N 3.924 123.790 119.914 -0.080 0.000 2.694 182 V HA -0.104 4.134 4.120 0.197 0.000 0.306 182 V C 0.781 176.800 176.094 -0.126 0.000 1.054 182 V CA 0.259 62.474 62.300 -0.141 0.000 1.161 182 V CB 1.195 32.919 31.823 -0.165 0.000 0.916 182 V HN 0.861 nan 8.190 nan 0.000 0.490 183 V N 3.424 123.245 119.914 -0.155 0.000 3.645 183 V HA 0.617 4.855 4.120 0.197 0.000 0.275 183 V C 0.729 176.761 176.094 -0.103 0.000 1.356 183 V CA 1.270 63.502 62.300 -0.113 0.000 1.051 183 V CB 0.277 32.039 31.823 -0.100 0.000 0.828 183 V HN 1.155 nan 8.190 nan 0.000 0.441 184 G N -1.146 107.559 108.800 -0.158 0.000 2.317 184 G HA2 0.328 4.406 3.960 0.197 0.000 0.293 184 G HA3 0.328 4.406 3.960 0.197 0.000 0.293 184 G C -2.194 172.577 174.900 -0.214 0.000 1.287 184 G CA -0.561 44.504 45.100 -0.059 0.000 0.850 184 G HN -0.066 nan 8.290 nan 0.000 0.515 185 Y N -0.835 119.478 120.300 0.020 0.000 2.421 185 Y HA 0.607 5.275 4.550 0.195 0.000 0.339 185 Y C -0.170 175.686 175.900 -0.073 0.000 0.996 185 Y CA -0.789 57.256 58.100 -0.091 0.000 1.046 185 Y CB 2.356 40.705 38.460 -0.185 0.000 1.226 185 Y HN 0.590 nan 8.280 nan 0.000 0.445 186 L N 4.488 125.692 121.223 -0.033 0.000 2.276 186 L HA 0.467 4.925 4.340 0.197 0.000 0.286 186 L C -1.770 174.968 176.870 -0.221 0.000 1.061 186 L CA -0.746 54.087 54.840 -0.013 0.000 0.807 186 L CB -0.181 41.900 42.059 0.036 0.000 1.177 186 L HN 0.456 nan 8.230 nan 0.000 0.429 187 Y N 4.173 124.252 120.300 -0.368 0.000 2.335 187 Y HA 0.631 5.300 4.550 0.198 0.000 0.338 187 Y C -0.061 175.590 175.900 -0.415 0.000 0.977 187 Y CA -0.515 57.242 58.100 -0.571 0.000 1.114 187 Y CB 1.963 39.625 38.460 -1.330 0.000 1.182 187 Y HN 0.367 nan 8.280 nan 0.000 0.463 188 V N 2.603 122.471 119.914 -0.076 0.000 2.680 188 V HA 0.924 5.162 4.120 0.197 0.000 0.309 188 V C -0.050 176.129 176.094 0.142 0.000 1.052 188 V CA -0.616 61.706 62.300 0.038 0.000 0.908 188 V CB 2.021 33.876 31.823 0.053 0.000 1.001 188 V HN 0.891 nan 8.190 nan 0.000 0.431 189 G N 3.618 112.530 108.800 0.188 0.000 2.696 189 G HA2 0.727 4.806 3.960 0.197 0.000 0.295 189 G HA3 0.727 4.806 3.960 0.197 0.000 0.295 189 G C -1.599 173.398 174.900 0.162 0.000 1.398 189 G CA -0.569 44.670 45.100 0.232 0.000 0.920 189 G HN 0.583 nan 8.290 nan 0.000 0.492 190 I N 1.335 121.990 120.570 0.142 0.000 2.362 190 I HA 0.314 4.602 4.170 0.197 0.000 0.289 190 I C -0.182 175.945 176.117 0.016 0.000 0.994 190 I CA -1.060 60.271 61.300 0.053 0.000 1.158 190 I CB 2.041 40.042 38.000 0.003 0.000 1.315 190 I HN 0.047 nan 8.210 nan 0.000 0.451 191 V N 7.153 127.032 119.914 -0.058 0.000 2.461 191 V HA 0.173 4.412 4.120 0.197 0.000 0.275 191 V C 1.055 177.174 176.094 0.041 0.000 1.047 191 V CA -0.164 62.086 62.300 -0.084 0.000 0.955 191 V CB 1.452 33.055 31.823 -0.366 0.000 0.988 191 V HN 0.687 nan 8.190 nan 0.000 0.471 192 L N 3.341 124.615 121.223 0.085 0.000 2.162 192 L HA 0.094 4.553 4.340 0.197 0.000 0.205 192 L C 1.200 178.138 176.870 0.115 0.000 1.086 192 L CA 0.508 55.407 54.840 0.098 0.000 0.778 192 L CB -0.258 41.859 42.059 0.097 0.000 0.928 192 L HN 0.671 nan 8.230 nan 0.000 0.446 193 N N 2.103 120.888 118.700 0.142 0.000 2.365 193 N HA -0.112 4.746 4.740 0.197 0.000 0.265 193 N C -0.439 175.168 175.510 0.161 0.000 1.288 193 N CA 0.142 53.280 53.050 0.146 0.000 0.869 193 N CB 0.290 38.873 38.487 0.159 0.000 1.071 193 N HN 0.193 nan 8.380 nan 0.000 0.480 194 D N 0.357 120.842 120.400 0.142 0.000 3.039 194 D HA -0.222 4.536 4.640 0.197 0.000 0.222 194 D C -0.150 176.276 176.300 0.209 0.000 1.179 194 D CA 0.964 55.062 54.000 0.164 0.000 0.880 194 D CB -1.492 39.399 40.800 0.153 0.000 1.115 194 D HN 0.699 nan 8.370 nan 0.000 0.416 195 N N 0.033 118.845 118.700 0.186 0.000 2.739 195 N HA 0.128 4.986 4.740 0.197 0.000 0.266 195 N C 1.110 176.725 175.510 0.175 0.000 1.168 195 N CA -0.299 52.862 53.050 0.185 0.000 1.055 195 N CB -0.136 38.433 38.487 0.137 0.000 1.393 195 N HN 0.068 nan 8.380 nan 0.000 0.514 196 F N 3.503 123.499 119.950 0.078 0.000 2.186 196 F HA -0.042 4.608 4.527 0.205 0.000 0.299 196 F C 2.119 177.954 175.800 0.057 0.000 1.090 196 F CA 1.388 59.424 58.000 0.059 0.000 1.307 196 F CB -0.127 38.907 39.000 0.056 0.000 1.019 196 F HN 0.461 nan 8.300 nan 0.000 0.489 197 A N 0.435 123.286 122.820 0.053 0.000 1.908 197 A HA -0.188 4.251 4.320 0.197 0.000 0.218 197 A C 2.116 179.640 177.584 -0.100 0.000 1.181 197 A CA 1.848 53.859 52.037 -0.042 0.000 0.627 197 A CB -1.252 17.796 19.000 0.081 0.000 0.818 197 A HN 0.506 nan 8.150 nan 0.000 0.445 198 L N -1.151 120.051 121.223 -0.035 0.000 2.056 198 L HA -0.035 4.423 4.340 0.197 0.000 0.207 198 L C 2.187 179.021 176.870 -0.061 0.000 1.078 198 L CA 1.839 56.669 54.840 -0.016 0.000 0.749 198 L CB -0.556 41.523 42.059 0.034 0.000 0.901 198 L HN 0.303 nan 8.230 nan 0.000 0.433 199 L N -0.415 120.740 121.223 -0.113 0.000 2.109 199 L HA -0.108 4.351 4.340 0.197 0.000 0.207 199 L C 2.463 179.196 176.870 -0.227 0.000 1.086 199 L CA 1.760 56.519 54.840 -0.135 0.000 0.760 199 L CB -0.683 41.316 42.059 -0.100 0.000 0.910 199 L HN 0.447 nan 8.230 nan 0.000 0.437 200 E N -0.325 119.603 120.200 -0.453 0.000 2.077 200 E HA -0.232 4.236 4.350 0.197 0.000 0.193 200 E C 1.987 178.453 176.600 -0.224 0.000 0.989 200 E CA 1.442 57.550 56.400 -0.487 0.000 0.800 200 E CB -0.302 28.852 29.700 -0.910 0.000 0.746 200 E HN 0.438 nan 8.360 nan 0.000 0.452 201 N N 0.061 118.663 118.700 -0.164 0.000 2.036 201 N HA -0.130 4.728 4.740 0.197 0.000 0.195 201 N C 1.756 177.239 175.510 -0.045 0.000 1.037 201 N CA 1.829 54.839 53.050 -0.068 0.000 0.855 201 N CB -0.262 38.214 38.487 -0.018 0.000 1.033 201 N HN 0.274 nan 8.380 nan 0.000 0.423 202 I N 0.066 120.613 120.570 -0.038 0.000 2.361 202 I HA -0.219 4.069 4.170 0.197 0.000 0.251 202 I C 2.516 178.611 176.117 -0.037 0.000 1.133 202 I CA 0.723 62.012 61.300 -0.019 0.000 1.413 202 I CB -0.229 37.767 38.000 -0.006 0.000 1.073 202 I HN 0.192 nan 8.210 nan 0.000 0.424 203 R N 1.110 121.575 120.500 -0.059 0.000 2.066 203 R HA -0.164 4.294 4.340 0.197 0.000 0.232 203 R C 2.615 178.897 176.300 -0.030 0.000 1.131 203 R CA 2.031 58.105 56.100 -0.043 0.000 0.955 203 R CB -0.133 30.137 30.300 -0.050 0.000 0.851 203 R HN 0.436 nan 8.270 nan 0.000 0.432 204 S N -0.808 114.869 115.700 -0.039 0.000 2.387 204 S HA -0.033 4.556 4.470 0.197 0.000 0.226 204 S C 2.159 176.742 174.600 -0.029 0.000 1.026 204 S CA 0.921 59.106 58.200 -0.025 0.000 0.972 204 S CB -0.539 62.646 63.200 -0.024 0.000 0.814 204 S HN 0.482 nan 8.310 nan 0.000 0.477 205 G N 1.484 110.261 108.800 -0.038 0.000 2.479 205 G HA2 -0.107 3.972 3.960 0.197 0.000 0.220 205 G HA3 -0.107 3.972 3.960 0.197 0.000 0.220 205 G C 1.468 176.342 174.900 -0.043 0.000 1.115 205 G CA 1.072 46.141 45.100 -0.050 0.000 0.757 205 G HN 0.854 nan 8.290 nan 0.000 0.560 206 S N -0.867 114.815 115.700 -0.030 0.000 2.578 206 S HA 0.136 4.724 4.470 0.197 0.000 0.231 206 S C 0.656 175.248 174.600 -0.014 0.000 0.994 206 S CA 0.224 58.410 58.200 -0.023 0.000 0.956 206 S CB -0.140 63.047 63.200 -0.021 0.000 0.870 206 S HN 0.346 nan 8.310 nan 0.000 0.494 207 N N 1.513 120.206 118.700 -0.011 0.000 2.716 207 N HA -0.153 4.705 4.740 0.197 0.000 0.250 207 N C -0.697 174.820 175.510 0.011 0.000 1.033 207 N CA 0.900 53.951 53.050 0.001 0.000 0.727 207 N CB -1.763 36.725 38.487 0.001 0.000 0.950 207 N HN 0.398 nan 8.380 nan 0.000 0.541 208 S N -0.445 115.260 115.700 0.010 0.000 2.601 208 S HA 0.121 4.709 4.470 0.197 0.000 0.271 208 S C 1.415 176.040 174.600 0.043 0.000 1.305 208 S CA -0.743 57.470 58.200 0.021 0.000 1.022 208 S CB 1.705 64.910 63.200 0.009 0.000 0.940 208 S HN 0.269 nan 8.310 nan 0.000 0.525 209 E N 1.129 121.368 120.200 0.066 0.000 2.028 209 E HA -0.060 4.409 4.350 0.197 0.000 0.191 209 E C -0.057 176.612 176.600 0.114 0.000 0.988 209 E CA 0.898 57.360 56.400 0.103 0.000 0.799 209 E CB 0.191 29.980 29.700 0.148 0.000 0.755 209 E HN 0.424 nan 8.360 nan 0.000 0.447 210 N N -0.975 117.791 118.700 0.109 0.000 2.591 210 N HA 0.394 5.253 4.740 0.197 0.000 0.263 210 N C -1.416 174.135 175.510 0.067 0.000 1.308 210 N CA -0.433 52.685 53.050 0.114 0.000 0.837 210 N CB 1.877 40.486 38.487 0.204 0.000 1.548 210 N HN -0.077 nan 8.380 nan 0.000 0.493 211 L N 0.432 121.689 121.223 0.057 0.000 2.376 211 L HA 0.729 5.187 4.340 0.197 0.000 0.258 211 L C -0.906 175.990 176.870 0.043 0.000 1.013 211 L CA -1.128 53.731 54.840 0.031 0.000 0.822 211 L CB 2.598 44.654 42.059 -0.006 0.000 1.388 211 L HN 0.307 nan 8.230 nan 0.000 0.413 212 V N 2.649 122.592 119.914 0.049 0.000 2.655 212 V HA 0.483 4.721 4.120 0.197 0.000 0.301 212 V C -1.777 174.355 176.094 0.063 0.000 1.082 212 V CA -0.552 61.775 62.300 0.044 0.000 0.899 212 V CB 2.038 33.858 31.823 -0.005 0.000 1.014 212 V HN 0.577 nan 8.190 nan 0.000 0.429 213 L N 7.005 128.234 121.223 0.010 0.000 2.265 213 L HA 0.948 5.407 4.340 0.197 0.000 0.288 213 L C 0.194 177.052 176.870 -0.019 0.000 1.058 213 L CA 0.633 55.451 54.840 -0.037 0.000 0.809 213 L CB 0.802 42.820 42.059 -0.069 0.000 1.179 213 L HN 1.088 nan 8.230 nan 0.000 0.429 214 A N 4.250 127.064 122.820 -0.009 0.000 2.435 214 A HA 0.684 5.122 4.320 0.197 0.000 0.304 214 A C -0.808 176.758 177.584 -0.029 0.000 1.064 214 A CA -0.582 51.452 52.037 -0.005 0.000 0.727 214 A CB 1.835 20.865 19.000 0.050 0.000 1.284 214 A HN 0.398 nan 8.150 nan 0.000 0.415 215 V N 3.229 123.112 119.914 -0.051 0.000 2.525 215 V HA 0.190 4.429 4.120 0.197 0.000 0.326 215 V C -0.743 175.353 176.094 0.003 0.000 1.477 215 V CA -0.151 62.133 62.300 -0.026 0.000 1.579 215 V CB -1.566 30.120 31.823 -0.229 0.000 1.489 215 V HN 0.927 nan 8.190 nan 0.000 0.541 216 D N 1.607 122.037 120.400 0.050 0.000 4.867 216 D HA -0.186 4.572 4.640 0.197 0.000 0.238 216 D C 1.068 177.376 176.300 0.013 0.000 1.114 216 D CA 1.291 55.335 54.000 0.073 0.000 1.283 216 D CB -0.628 40.251 40.800 0.133 0.000 0.739 216 D HN 0.608 nan 8.370 nan 0.000 0.371 217 T N -0.925 113.596 114.554 -0.054 0.000 9.545 217 T HA -0.230 4.239 4.350 0.197 0.000 0.344 217 T C 0.516 175.143 174.700 -0.122 0.000 1.908 217 T CA 1.982 63.987 62.100 -0.159 0.000 3.011 217 T CB -0.719 68.135 68.868 -0.024 0.000 2.298 217 T HN 0.606 nan 8.240 nan 0.000 0.992 218 T N 3.443 117.962 114.554 -0.059 0.000 2.788 218 T HA 0.513 4.982 4.350 0.197 0.000 0.296 218 T C -2.806 171.868 174.700 -0.043 0.000 1.009 218 T CA -1.123 60.954 62.100 -0.037 0.000 0.949 218 T CB 1.841 70.705 68.868 -0.006 0.000 0.946 218 T HN 0.007 nan 8.240 nan 0.000 0.453 219 P HA 0.248 nan 4.420 nan 0.000 0.276 219 P C 0.143 177.441 177.300 -0.004 0.000 1.235 219 P CA -0.455 62.624 63.100 -0.035 0.000 0.772 219 P CB 0.770 32.445 31.700 -0.041 0.000 0.871 220 L N 3.832 125.055 121.223 0.000 0.000 2.286 220 L HA 0.263 4.722 4.340 0.197 0.000 0.203 220 L C 0.730 177.633 176.870 0.054 0.000 1.068 220 L CA 0.852 55.708 54.840 0.027 0.000 0.811 220 L CB 0.093 42.155 42.059 0.005 0.000 0.989 220 L HN 0.210 nan 8.230 nan 0.000 0.467 221 V N -2.060 117.883 119.914 0.049 0.000 3.167 221 V HA 0.647 4.886 4.120 0.197 0.000 0.293 221 V C -1.447 174.696 176.094 0.081 0.000 1.379 221 V CA -0.211 62.140 62.300 0.086 0.000 1.019 221 V CB 2.278 34.172 31.823 0.117 0.000 1.115 221 V HN 0.102 nan 8.190 nan 0.000 0.442 222 S N 1.538 117.315 115.700 0.128 0.000 2.651 222 S HA 0.666 5.254 4.470 0.197 0.000 0.279 222 S C 0.406 175.141 174.600 0.225 0.000 1.148 222 S CA 0.325 58.599 58.200 0.124 0.000 0.837 222 S CB 2.145 65.395 63.200 0.083 0.000 1.138 222 S HN 1.525 nan 8.310 nan 0.000 0.478 223 T N 0.511 115.179 114.554 0.190 0.000 3.023 223 T HA 0.353 4.822 4.350 0.197 0.000 0.253 223 T C 0.303 175.128 174.700 0.208 0.000 1.038 223 T CA -0.113 62.153 62.100 0.276 0.000 0.962 223 T CB -0.384 68.574 68.868 0.151 0.000 1.018 223 T HN 0.327 nan 8.240 nan 0.000 0.521 224 L N 2.215 123.521 121.223 0.140 0.000 2.525 224 L HA 0.260 4.719 4.340 0.197 0.000 0.278 224 L C 1.457 178.354 176.870 0.044 0.000 1.218 224 L CA 0.676 55.567 54.840 0.084 0.000 0.878 224 L CB 0.414 42.516 42.059 0.071 0.000 1.127 224 L HN 0.116 nan 8.230 nan 0.000 0.492 225 K N 1.731 122.134 120.400 0.004 0.000 2.334 225 K HA 0.259 4.698 4.320 0.197 0.000 0.195 225 K C 1.112 177.686 176.600 -0.044 0.000 1.045 225 K CA 0.662 56.938 56.287 -0.020 0.000 1.004 225 K CB 0.342 32.832 32.500 -0.017 0.000 0.837 225 K HN 0.966 nan 8.250 nan 0.000 0.510 226 G N 2.293 111.053 108.800 -0.066 0.000 2.192 226 G HA2 -0.211 3.868 3.960 0.197 0.000 0.193 226 G HA3 -0.211 3.868 3.960 0.197 0.000 0.193 226 G C 0.329 175.170 174.900 -0.098 0.000 0.999 226 G CA 0.261 45.317 45.100 -0.074 0.000 0.659 226 G HN 0.405 nan 8.290 nan 0.000 0.503 227 N N 0.323 118.953 118.700 -0.117 0.000 2.184 227 N HA 0.288 5.147 4.740 0.197 0.000 0.206 227 N C 0.335 175.726 175.510 -0.198 0.000 1.151 227 N CA 0.294 53.270 53.050 -0.123 0.000 0.878 227 N CB 0.279 38.717 38.487 -0.082 0.000 1.014 227 N HN 0.377 nan 8.380 nan 0.000 0.512 228 E N 0.769 120.776 120.200 -0.321 0.000 2.408 228 E HA 0.172 4.640 4.350 0.197 0.000 0.259 228 E C -1.584 174.653 176.600 -0.605 0.000 1.110 228 E CA -1.538 54.499 56.400 -0.604 0.000 0.929 228 E CB 0.377 29.387 29.700 -1.150 0.000 0.971 228 E HN 0.139 nan 8.360 nan 0.000 0.438 229 P HA -0.042 nan 4.420 nan 0.000 0.230 229 P C -1.010 176.032 177.300 -0.430 0.000 1.158 229 P CA 0.860 63.718 63.100 -0.403 0.000 0.769 229 P CB 0.031 31.587 31.700 -0.241 0.000 0.807 230 Y N -2.343 117.724 120.300 -0.389 0.000 2.485 230 Y HA 0.683 5.351 4.550 0.197 0.000 0.345 230 Y C 0.302 176.148 175.900 -0.090 0.000 0.998 230 Y CA -2.185 55.752 58.100 -0.272 0.000 1.059 230 Y CB 0.590 38.890 38.460 -0.267 0.000 1.234 230 Y HN -0.277 nan 8.280 nan 0.000 0.461 231 S N 2.377 118.170 115.700 0.155 0.000 2.652 231 S HA 0.261 4.849 4.470 0.197 0.000 0.270 231 S C 0.716 175.428 174.600 0.187 0.000 1.243 231 S CA -0.653 57.616 58.200 0.114 0.000 0.999 231 S CB 1.495 64.747 63.200 0.087 0.000 0.973 231 S HN 0.903 nan 8.310 nan 0.000 0.544 232 L N 0.973 122.254 121.223 0.096 0.000 2.017 232 L HA -0.092 4.367 4.340 0.197 0.000 0.208 232 L C 2.173 179.051 176.870 0.014 0.000 1.073 232 L CA 2.196 57.065 54.840 0.047 0.000 0.745 232 L CB -1.214 40.855 42.059 0.016 0.000 0.894 232 L HN 0.998 nan 8.230 nan 0.000 0.432 233 D N -1.698 118.744 120.400 0.069 0.000 2.116 233 D HA -0.328 4.431 4.640 0.197 0.000 0.193 233 D C 2.116 178.532 176.300 0.193 0.000 0.998 233 D CA 1.943 56.025 54.000 0.137 0.000 0.836 233 D CB -0.185 40.702 40.800 0.144 0.000 0.951 233 D HN 0.530 nan 8.370 nan 0.000 0.449 234 Y N 1.735 122.077 120.300 0.071 0.000 2.070 234 Y HA -0.247 4.422 4.550 0.198 0.000 0.280 234 Y C 2.361 178.251 175.900 -0.016 0.000 1.148 234 Y CA 1.647 59.782 58.100 0.059 0.000 1.125 234 Y CB -0.794 37.698 38.460 0.053 0.000 0.975 234 Y HN -0.155 nan 8.280 nan 0.000 0.492 235 V N -0.394 119.310 119.914 -0.351 0.000 2.370 235 V HA -0.360 3.878 4.120 0.197 0.000 0.252 235 V C 2.461 178.132 176.094 -0.704 0.000 1.068 235 V CA 1.951 63.920 62.300 -0.551 0.000 1.061 235 V CB -1.154 30.504 31.823 -0.274 0.000 0.656 235 V HN 0.442 nan 8.190 nan 0.000 0.455 236 V N -0.618 118.908 119.914 -0.647 0.000 2.591 236 V HA -0.138 4.100 4.120 0.197 0.000 0.249 236 V C 1.589 177.235 176.094 -0.747 0.000 1.053 236 V CA 1.722 63.478 62.300 -0.908 0.000 1.068 236 V CB -0.620 30.749 31.823 -0.756 0.000 0.689 236 V HN 0.740 nan 8.190 nan 0.000 0.462 237 H N -0.884 118.010 119.070 -0.293 0.000 2.488 237 H HA 0.329 5.004 4.556 0.199 0.000 0.294 237 H C 0.774 176.002 175.328 -0.167 0.000 1.088 237 H CA 0.234 56.188 56.048 -0.156 0.000 1.086 237 H CB 0.051 29.765 29.762 -0.079 0.000 1.569 237 H HN 0.424 nan 8.280 nan 0.000 0.548 238 S N 0.374 115.939 115.700 -0.225 0.000 2.578 238 S HA 0.680 5.268 4.470 0.197 0.000 0.283 238 S C 0.594 175.155 174.600 -0.065 0.000 1.195 238 S CA -0.827 57.227 58.200 -0.243 0.000 1.050 238 S CB 1.730 64.543 63.200 -0.646 0.000 1.012 238 S HN 0.360 nan 8.310 nan 0.000 0.511 239 A N 2.256 125.074 122.820 -0.004 0.000 2.511 239 A HA 0.252 4.691 4.320 0.197 0.000 0.242 239 A C 1.391 178.994 177.584 0.031 0.000 1.069 239 A CA -0.025 52.032 52.037 0.033 0.000 0.763 239 A CB -0.162 18.867 19.000 0.047 0.000 1.001 239 A HN 1.142 nan 8.150 nan 0.000 0.498 240 K N 1.215 121.639 120.400 0.040 0.000 2.071 240 K HA -0.205 4.234 4.320 0.197 0.000 0.217 240 K C 0.142 176.754 176.600 0.020 0.000 1.054 240 K CA 2.399 58.703 56.287 0.029 0.000 0.937 240 K CB -0.001 32.514 32.500 0.026 0.000 0.719 240 K HN 0.847 nan 8.250 nan 0.000 0.454 246 S N 0.249 115.888 115.700 -0.102 0.000 2.371 246 S HA 0.123 4.711 4.470 0.197 0.000 0.221 246 S C 0.653 174.938 174.600 -0.527 0.000 1.036 246 S CA 0.614 58.597 58.200 -0.362 0.000 0.965 246 S CB 0.107 63.000 63.200 -0.513 0.000 0.845 246 S HN 0.322 nan 8.310 nan 0.000 0.475 247 F N 1.808 121.793 119.950 0.058 0.000 2.347 247 F HA 0.493 5.138 4.527 0.197 0.000 0.366 247 F C -0.144 175.673 175.800 0.029 0.000 1.107 247 F CA -0.978 57.046 58.000 0.040 0.000 1.058 247 F CB 0.326 39.342 39.000 0.026 0.000 1.236 247 F HN -0.053 nan 8.300 nan 0.000 0.456 248 I N 3.737 124.380 120.570 0.123 0.000 2.588 248 I HA 0.167 4.456 4.170 0.197 0.000 0.283 248 I C -0.278 175.870 176.117 0.051 0.000 1.119 248 I CA -0.391 60.953 61.300 0.073 0.000 1.419 248 I CB 0.713 38.735 38.000 0.037 0.000 1.394 248 I HN 0.212 nan 8.210 nan 0.000 0.562 249 V N 6.148 126.081 119.914 0.030 0.000 2.304 249 V HA 0.385 4.624 4.120 0.197 0.000 0.278 249 V C 0.704 176.804 176.094 0.010 0.000 1.018 249 V CA -0.529 61.770 62.300 -0.001 0.000 0.814 249 V CB 1.048 32.842 31.823 -0.050 0.000 1.021 249 V HN 0.932 nan 8.190 nan 0.000 0.440 250 G N 3.398 112.195 108.800 -0.006 0.000 2.539 250 G HA2 0.497 4.576 3.960 0.197 0.000 0.258 250 G HA3 0.497 4.576 3.960 0.197 0.000 0.258 250 G C -0.571 174.262 174.900 -0.113 0.000 1.202 250 G CA -0.209 44.866 45.100 -0.041 0.000 0.851 250 G HN 0.650 nan 8.290 nan 0.000 0.556 251 Q N -0.278 119.417 119.800 -0.174 0.000 2.275 251 Q HA 0.495 4.954 4.340 0.197 0.000 0.266 251 Q C -1.341 174.480 176.000 -0.297 0.000 1.002 251 Q CA -0.515 55.062 55.803 -0.377 0.000 0.761 251 Q CB 1.703 30.241 28.738 -0.332 0.000 1.255 251 Q HN 0.423 nan 8.270 nan 0.000 0.446 252 T N 4.400 118.706 114.554 -0.414 0.000 2.847 252 T HA 0.425 4.894 4.350 0.197 0.000 0.291 252 T C -1.098 173.369 174.700 -0.389 0.000 0.998 252 T CA -0.278 61.660 62.100 -0.271 0.000 0.967 252 T CB 0.181 68.929 68.868 -0.199 0.000 0.954 252 T HN 0.389 nan 8.240 nan 0.000 0.441 253 F N 3.485 123.325 119.950 -0.183 0.000 2.421 253 F HA 0.381 5.026 4.527 0.196 0.000 0.358 253 F C 0.726 176.426 175.800 -0.167 0.000 1.115 253 F CA -0.912 56.984 58.000 -0.174 0.000 1.160 253 F CB 0.388 39.316 39.000 -0.121 0.000 1.123 253 F HN 0.296 nan 8.300 nan 0.000 0.508 254 L N 3.925 125.063 121.223 -0.142 0.000 2.461 254 L HA 0.183 4.641 4.340 0.197 0.000 0.272 254 L C 0.186 177.034 176.870 -0.036 0.000 1.197 254 L CA -0.083 54.650 54.840 -0.180 0.000 0.836 254 L CB 0.358 42.082 42.059 -0.559 0.000 1.105 254 L HN 0.559 nan 8.230 nan 0.000 0.477 255 E N 1.651 121.885 120.200 0.057 0.000 2.191 255 E HA 0.450 4.918 4.350 0.197 0.000 0.274 255 E C -1.210 175.486 176.600 0.160 0.000 0.948 255 E CA -0.704 55.745 56.400 0.082 0.000 0.802 255 E CB 2.621 32.362 29.700 0.069 0.000 1.137 255 E HN 0.217 nan 8.360 nan 0.000 0.397 256 V N 3.252 123.229 119.914 0.105 0.000 2.350 256 V HA 0.109 4.347 4.120 0.197 0.000 0.285 256 V C -0.088 176.043 176.094 0.061 0.000 1.014 256 V CA -0.420 61.939 62.300 0.098 0.000 0.831 256 V CB 0.863 32.738 31.823 0.087 0.000 1.000 256 V HN 0.861 nan 8.190 nan 0.000 0.433 257 E N 3.464 123.700 120.200 0.060 0.000 2.340 257 E HA -0.220 4.248 4.350 0.197 0.000 0.240 257 E C 0.798 177.420 176.600 0.037 0.000 1.154 257 E CA 0.806 57.242 56.400 0.060 0.000 0.717 257 E CB -1.467 28.267 29.700 0.056 0.000 1.250 257 E HN 0.971 nan 8.360 nan 0.000 0.386 258 S N -3.035 112.689 115.700 0.040 0.000 3.257 258 S HA -0.244 4.344 4.470 0.197 0.000 0.300 258 S C 0.202 174.817 174.600 0.025 0.000 1.275 258 S CA 0.910 59.129 58.200 0.032 0.000 1.023 258 S CB -0.876 62.339 63.200 0.025 0.000 1.180 258 S HN 0.380 nan 8.310 nan 0.000 0.660 259 V N 1.874 121.804 119.914 0.026 0.000 2.459 259 V HA 0.411 4.650 4.120 0.197 0.000 0.295 259 V C -2.103 174.001 176.094 0.017 0.000 1.029 259 V CA -2.101 60.209 62.300 0.017 0.000 0.874 259 V CB 1.530 33.360 31.823 0.012 0.000 0.985 259 V HN -0.067 nan 8.190 nan 0.000 0.438 260 P HA 0.161 nan 4.420 nan 0.000 0.266 260 P C -0.308 176.992 177.300 0.000 0.000 1.193 260 P CA 0.516 63.618 63.100 0.004 0.000 0.770 260 P CB 0.442 32.131 31.700 -0.018 0.000 0.836 261 T N 1.290 115.846 114.554 0.004 0.000 2.896 261 T HA 0.359 4.828 4.350 0.197 0.000 0.297 261 T C 0.108 174.841 174.700 0.055 0.000 1.108 261 T CA -0.308 61.750 62.100 -0.069 0.000 1.004 261 T CB 0.512 69.280 68.868 -0.166 0.000 1.159 261 T HN 0.290 nan 8.240 nan 0.000 0.499 262 Y N 1.569 121.955 120.300 0.144 0.000 2.529 262 Y HA 0.515 5.186 4.550 0.202 0.000 0.290 262 Y C 0.321 176.310 175.900 0.148 0.000 1.177 262 Y CA -0.457 57.772 58.100 0.215 0.000 1.305 262 Y CB -0.776 37.760 38.460 0.128 0.000 1.047 262 Y HN 0.248 nan 8.280 nan 0.000 0.522 263 L N 2.082 123.254 121.223 -0.084 0.000 2.456 263 L HA 0.128 4.587 4.340 0.197 0.000 0.277 263 L C -0.145 176.535 176.870 -0.316 0.000 1.124 263 L CA -0.256 54.476 54.840 -0.179 0.000 0.880 263 L CB 0.271 42.132 42.059 -0.329 0.000 1.192 263 L HN 0.422 nan 8.230 nan 0.000 0.463 264 C N 5.377 124.421 119.300 -0.427 0.000 2.298 264 C HA 0.593 5.172 4.460 0.197 0.000 0.323 264 C C 0.173 174.819 174.990 -0.574 0.000 1.284 264 C CA -0.494 58.031 59.018 -0.823 0.000 1.577 264 C CB 0.753 27.807 27.740 -1.144 0.000 2.249 264 C HN 0.562 nan 8.230 nan 0.000 0.497 265 V N 7.707 127.278 119.914 -0.572 0.000 2.350 265 V HA 0.320 4.558 4.120 0.197 0.000 0.276 265 V C -0.653 175.195 176.094 -0.409 0.000 1.028 265 V CA -0.264 61.821 62.300 -0.359 0.000 0.860 265 V CB 0.614 32.266 31.823 -0.286 0.000 0.990 265 V HN 0.817 nan 8.190 nan 0.000 0.453 266 Y N 2.859 123.034 120.300 -0.209 0.000 2.313 266 Y HA 0.483 5.152 4.550 0.198 0.000 0.332 266 Y C 0.841 176.662 175.900 -0.133 0.000 1.071 266 Y CA -0.341 57.651 58.100 -0.179 0.000 1.169 266 Y CB 1.686 40.037 38.460 -0.182 0.000 1.192 266 Y HN 0.656 nan 8.280 nan 0.000 0.487 267 S N 3.673 119.376 115.700 0.005 0.000 2.498 267 S HA 0.728 5.317 4.470 0.197 0.000 0.317 267 S C -0.922 173.674 174.600 -0.007 0.000 1.090 267 S CA -0.785 57.411 58.200 -0.007 0.000 1.089 267 S CB 0.419 63.600 63.200 -0.032 0.000 0.997 267 S HN 0.536 nan 8.310 nan 0.000 0.470 268 I N 2.614 123.174 120.570 -0.017 0.000 2.321 268 I HA 0.458 4.746 4.170 0.197 0.000 0.291 268 I C -0.177 175.951 176.117 0.019 0.000 0.998 268 I CA -0.440 60.823 61.300 -0.062 0.000 1.227 268 I CB 1.510 39.357 38.000 -0.256 0.000 1.368 268 I HN 0.526 nan 8.210 nan 0.000 0.466 269 Q N 3.912 123.741 119.800 0.047 0.000 2.340 269 Q HA 0.430 4.889 4.340 0.197 0.000 0.268 269 Q C -0.770 175.308 176.000 0.130 0.000 1.031 269 Q CA -0.450 55.404 55.803 0.084 0.000 0.804 269 Q CB 2.073 30.840 28.738 0.047 0.000 1.286 269 Q HN 0.606 nan 8.270 nan 0.000 0.448 270 T N 3.178 117.836 114.554 0.173 0.000 2.851 270 T HA 0.149 4.617 4.350 0.197 0.000 0.298 270 T C 0.094 174.797 174.700 0.006 0.000 0.977 270 T CA -0.169 62.016 62.100 0.140 0.000 1.126 270 T CB 0.062 69.053 68.868 0.205 0.000 0.916 270 T HN 0.578 nan 8.240 nan 0.000 0.529 271 N N 2.761 121.408 118.700 -0.089 0.000 2.411 271 N HA -0.065 4.794 4.740 0.197 0.000 0.282 271 N C 1.285 176.757 175.510 -0.063 0.000 1.322 271 N CA -0.365 52.640 53.050 -0.076 0.000 0.943 271 N CB 0.399 38.818 38.487 -0.114 0.000 1.266 271 N HN 0.484 nan 8.380 nan 0.000 0.486 272 Q N 3.549 123.333 119.800 -0.027 0.000 2.291 272 Q HA -0.163 4.295 4.340 0.197 0.000 0.206 272 Q C 0.924 176.910 176.000 -0.023 0.000 0.976 272 Q CA 1.572 57.365 55.803 -0.016 0.000 0.875 272 Q CB -0.011 28.726 28.738 -0.002 0.000 0.927 272 Q HN 0.689 nan 8.270 nan 0.000 0.450 273 N N -0.890 117.792 118.700 -0.029 0.000 2.064 273 N HA -0.200 4.658 4.740 0.197 0.000 0.200 273 N C 0.414 175.906 175.510 -0.030 0.000 1.028 273 N CA 1.417 54.451 53.050 -0.027 0.000 0.880 273 N CB -0.382 38.084 38.487 -0.034 0.000 1.062 273 N HN 0.061 nan 8.380 nan 0.000 0.454 274 V N 0.000 119.887 119.914 -0.045 0.000 2.409 274 V HA 0.000 4.238 4.120 0.197 0.000 0.244 274 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 274 V CB 0.000 31.772 31.823 -0.086 0.000 1.184 274 V HN 0.000 nan 8.190 nan 0.000 0.556