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 3mfd_1_B DATA FIRST_RESID 28 DATA SEQUENCE AIDVSAKSAI IIDGASGRVL YAKDEHQKRR IASITKIXTA VLAIESGKXD DATA SEQUENCE QTVTVSANAV RTEGSAIYLT EGQKVKLKDL VYGLXLRSGN DAAVAIAEHV DATA SEQUENCE GGSLDGFVYX XNQKAEQLGX KNTRFQNPHG LDDHENHYST AYDXAILTKY DATA SEQUENCE AXKLKDYQKI SGTKIYKAET XESVWKNKNK LLTXLYPYST GGKTGYTKLA DATA SEQUENCE KRTLVSTASK DGIDLIAVTI NDPNDWDDHX KXFNYVFEHY QTYLIAKXXD DATA SEQUENCE IPKLKGTFYE SKAFIKRDIT YLLTEEEKEN VKINTTLXXX XXXXXXXXXX DATA SEQUENCE XXXXVGHXEI XFNDATIAKV PIYYE 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.418 177.584 -0.277 0.000 1.274 28 A CA 0.000 51.957 52.037 -0.134 0.000 0.836 28 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 29 I N 1.632 121.893 120.570 -0.516 0.000 2.371 29 I HA 0.362 4.537 4.170 0.009 0.000 0.290 29 I C -0.536 175.354 176.117 -0.379 0.000 1.028 29 I CA 0.127 61.057 61.300 -0.617 0.000 1.345 29 I CB 1.226 38.495 38.000 -1.217 0.000 1.407 29 I HN 0.661 nan 8.210 nan 0.000 0.501 30 D N 6.642 126.896 120.400 -0.242 0.000 2.593 30 D HA 0.538 5.184 4.640 0.009 0.000 0.251 30 D C -0.903 175.336 176.300 -0.103 0.000 1.140 30 D CA -0.342 53.589 54.000 -0.115 0.000 0.855 30 D CB 1.712 42.476 40.800 -0.061 0.000 1.267 30 D HN 0.275 nan 8.370 nan 0.000 0.532 31 V N 0.880 120.763 119.914 -0.052 0.000 3.074 31 V HA 0.650 4.775 4.120 0.009 0.000 0.314 31 V C 0.464 176.555 176.094 -0.005 0.000 1.117 31 V CA -0.643 61.636 62.300 -0.035 0.000 1.014 31 V CB 1.780 33.588 31.823 -0.025 0.000 1.057 31 V HN 0.438 nan 8.190 nan 0.000 0.438 32 S N 0.745 116.442 115.700 -0.006 0.000 2.556 32 S HA 0.484 4.959 4.470 0.009 0.000 0.216 32 S C 0.910 175.509 174.600 -0.001 0.000 0.970 32 S CA 0.412 58.610 58.200 -0.003 0.000 0.912 32 S CB 0.066 63.262 63.200 -0.007 0.000 0.790 32 S HN 1.325 nan 8.310 nan 0.000 0.504 33 A N 1.922 124.744 122.820 0.004 0.000 2.407 33 A HA 0.315 4.640 4.320 0.009 0.000 0.248 33 A C 1.279 178.863 177.584 0.000 0.000 1.082 33 A CA -0.259 51.781 52.037 0.004 0.000 0.785 33 A CB 0.419 19.426 19.000 0.012 0.000 1.020 33 A HN 0.116 nan 8.150 nan 0.000 0.489 34 K N 0.798 121.195 120.400 -0.005 0.000 2.057 34 K HA 0.014 4.340 4.320 0.009 0.000 0.206 34 K C 0.228 176.815 176.600 -0.022 0.000 1.050 34 K CA 1.175 57.455 56.287 -0.013 0.000 0.935 34 K CB -0.204 32.288 32.500 -0.014 0.000 0.715 34 K HN 0.569 nan 8.250 nan 0.000 0.439 35 S N -0.539 115.148 115.700 -0.022 0.000 2.536 35 S HA 0.691 5.166 4.470 0.009 0.000 0.287 35 S C -1.043 173.537 174.600 -0.033 0.000 1.101 35 S CA -0.799 57.377 58.200 -0.040 0.000 0.950 35 S CB 2.326 65.503 63.200 -0.039 0.000 1.056 35 S HN 0.358 nan 8.310 nan 0.000 0.481 36 A N 2.072 124.854 122.820 -0.063 0.000 2.612 36 A HA 0.909 5.234 4.320 0.009 0.000 0.293 36 A C -1.605 175.914 177.584 -0.108 0.000 1.075 36 A CA -0.550 51.455 52.037 -0.053 0.000 0.680 36 A CB 1.137 20.151 19.000 0.023 0.000 1.279 36 A HN 0.825 nan 8.150 nan 0.000 0.411 37 I N 0.484 120.997 120.570 -0.094 0.000 2.918 37 I HA 0.685 4.861 4.170 0.009 0.000 0.301 37 I C -1.923 174.137 176.117 -0.094 0.000 1.312 37 I CA -0.860 60.380 61.300 -0.101 0.000 1.007 37 I CB 2.014 39.956 38.000 -0.097 0.000 1.281 37 I HN 0.805 nan 8.210 nan 0.000 0.440 38 I N 7.595 128.131 120.570 -0.057 0.000 2.569 38 I HA 0.587 4.763 4.170 0.009 0.000 0.290 38 I C -1.438 174.644 176.117 -0.059 0.000 1.088 38 I CA -0.531 60.714 61.300 -0.091 0.000 1.047 38 I CB 1.583 39.490 38.000 -0.155 0.000 1.237 38 I HN 0.539 nan 8.210 nan 0.000 0.421 39 I N 3.241 123.782 120.570 -0.049 0.000 2.892 39 I HA 0.583 4.758 4.170 0.009 0.000 0.306 39 I C -0.961 175.130 176.117 -0.043 0.000 1.078 39 I CA -0.769 60.501 61.300 -0.050 0.000 1.032 39 I CB 1.859 39.820 38.000 -0.065 0.000 1.229 39 I HN 0.457 nan 8.210 nan 0.000 0.435 40 D N 3.479 123.839 120.400 -0.067 0.000 2.401 40 D HA 0.211 4.857 4.640 0.009 0.000 0.254 40 D C 1.283 177.561 176.300 -0.037 0.000 1.192 40 D CA 0.522 54.476 54.000 -0.075 0.000 0.885 40 D CB 1.763 42.481 40.800 -0.137 0.000 1.147 40 D HN 0.780 nan 8.370 nan 0.000 0.478 41 G N 3.182 111.979 108.800 -0.006 0.000 2.432 41 G HA2 -0.181 3.784 3.960 0.009 0.000 0.219 41 G HA3 -0.181 3.784 3.960 0.009 0.000 0.219 41 G C 1.275 176.175 174.900 0.001 0.000 1.135 41 G CA 0.944 46.051 45.100 0.012 0.000 0.767 41 G HN 0.612 nan 8.290 nan 0.000 0.550 42 A N 1.083 123.893 122.820 -0.017 0.000 1.835 42 A HA 0.101 4.426 4.320 0.009 0.000 0.213 42 A C 2.713 180.296 177.584 -0.002 0.000 1.210 42 A CA 2.377 54.407 52.037 -0.011 0.000 0.605 42 A CB -0.668 18.317 19.000 -0.026 0.000 0.860 42 A HN 0.705 nan 8.150 nan 0.000 0.447 43 S N -2.376 113.297 115.700 -0.044 0.000 2.486 43 S HA 0.377 4.852 4.470 0.009 0.000 0.220 43 S C 1.522 176.149 174.600 0.044 0.000 1.011 43 S CA 1.235 59.447 58.200 0.021 0.000 0.921 43 S CB 0.051 63.211 63.200 -0.066 0.000 0.785 43 S HN 2.008 nan 8.310 nan 0.000 0.517 44 G N 1.503 110.303 108.800 -0.000 0.000 2.176 44 G HA2 -0.316 3.649 3.960 0.009 0.000 0.253 44 G HA3 -0.316 3.649 3.960 0.009 0.000 0.253 44 G C 0.137 175.043 174.900 0.009 0.000 0.979 44 G CA 0.153 45.251 45.100 -0.005 0.000 0.641 44 G HN 0.764 nan 8.290 nan 0.000 0.530 45 R N 0.453 120.973 120.500 0.034 0.000 2.570 45 R HA 0.390 4.735 4.340 0.009 0.000 0.277 45 R C 0.535 176.866 176.300 0.051 0.000 1.039 45 R CA -0.120 56.035 56.100 0.092 0.000 1.065 45 R CB 0.412 30.802 30.300 0.151 0.000 0.964 45 R HN 0.098 nan 8.270 nan 0.000 0.428 46 V N 7.644 127.610 119.914 0.087 0.000 2.470 46 V HA 0.009 4.134 4.120 0.009 0.000 0.276 46 V C 1.207 177.343 176.094 0.069 0.000 1.040 46 V CA 0.139 62.475 62.300 0.060 0.000 1.008 46 V CB 0.998 32.876 31.823 0.093 0.000 0.990 46 V HN 0.809 nan 8.190 nan 0.000 0.477 47 L N 4.610 125.847 121.223 0.024 0.000 2.357 47 L HA 0.317 4.663 4.340 0.009 0.000 0.211 47 L C 0.276 177.228 176.870 0.137 0.000 1.075 47 L CA 0.557 55.422 54.840 0.042 0.000 0.830 47 L CB 0.083 42.041 42.059 -0.169 0.000 0.996 47 L HN 0.667 nan 8.230 nan 0.000 0.467 48 Y N 0.103 120.368 120.300 -0.059 0.000 2.558 48 Y HA 0.673 5.228 4.550 0.007 0.000 0.333 48 Y C -1.665 174.183 175.900 -0.087 0.000 1.125 48 Y CA -1.087 56.963 58.100 -0.084 0.000 1.039 48 Y CB 1.503 39.868 38.460 -0.157 0.000 1.331 48 Y HN -0.143 nan 8.280 nan 0.000 0.456 49 A N 5.224 127.456 122.820 -0.982 0.000 2.547 49 A HA 0.714 5.039 4.320 0.009 0.000 0.297 49 A C -2.006 175.089 177.584 -0.816 0.000 1.056 49 A CA -0.924 50.683 52.037 -0.717 0.000 0.688 49 A CB 1.917 20.723 19.000 -0.324 0.000 1.282 49 A HN 0.654 nan 8.150 nan 0.000 0.400 50 K N 1.982 122.074 120.400 -0.514 0.000 2.637 50 K HA 0.407 4.732 4.320 0.009 0.000 0.248 50 K C -0.874 175.616 176.600 -0.184 0.000 0.971 50 K CA -0.286 55.814 56.287 -0.311 0.000 0.858 50 K CB 1.005 33.390 32.500 -0.192 0.000 1.170 50 K HN 0.749 nan 8.250 nan 0.000 0.443 51 D N 3.183 123.495 120.400 -0.146 0.000 2.692 51 D HA -0.164 4.482 4.640 0.009 0.000 0.233 51 D C 0.914 177.143 176.300 -0.119 0.000 1.172 51 D CA 1.424 55.363 54.000 -0.101 0.000 0.636 51 D CB 0.064 40.823 40.800 -0.069 0.000 1.028 51 D HN 0.749 nan 8.370 nan 0.000 0.419 52 E N -0.430 119.652 120.200 -0.198 0.000 2.427 52 E HA -0.171 4.184 4.350 0.009 0.000 0.196 52 E C 0.776 177.179 176.600 -0.328 0.000 1.028 52 E CA 0.900 57.144 56.400 -0.260 0.000 0.864 52 E CB -0.211 29.297 29.700 -0.319 0.000 0.813 52 E HN 0.621 nan 8.360 nan 0.000 0.514 53 H N 0.210 119.239 119.070 -0.069 0.000 2.594 53 H HA 0.172 4.733 4.556 0.008 0.000 0.279 53 H C 0.048 175.332 175.328 -0.073 0.000 1.042 53 H CA -0.280 55.717 56.048 -0.086 0.000 1.177 53 H CB 0.513 30.180 29.762 -0.159 0.000 1.524 53 H HN 0.152 nan 8.280 nan 0.000 0.537 54 Q N 2.243 122.051 119.800 0.012 0.000 2.293 54 Q HA 0.096 4.441 4.340 0.009 0.000 0.263 54 Q C -0.405 175.576 176.000 -0.031 0.000 1.002 54 Q CA -0.149 55.640 55.803 -0.023 0.000 0.910 54 Q CB 0.399 29.115 28.738 -0.037 0.000 1.185 54 Q HN 0.063 nan 8.270 nan 0.000 0.401 55 K N 4.179 124.532 120.400 -0.079 0.000 2.447 55 K HA 0.153 4.479 4.320 0.009 0.000 0.281 55 K C -0.300 176.246 176.600 -0.090 0.000 1.031 55 K CA 0.487 56.700 56.287 -0.123 0.000 1.019 55 K CB 0.516 32.776 32.500 -0.399 0.000 0.918 55 K HN 0.560 nan 8.250 nan 0.000 0.476 56 R N 2.148 122.649 120.500 0.002 0.000 2.774 56 R HA 0.314 4.660 4.340 0.009 0.000 0.272 56 R C -0.686 175.669 176.300 0.091 0.000 1.000 56 R CA -1.181 54.932 56.100 0.023 0.000 0.906 56 R CB 1.770 32.078 30.300 0.014 0.000 1.227 56 R HN 0.501 nan 8.270 nan 0.000 0.468 57 R N 1.559 122.107 120.500 0.081 0.000 2.623 57 R HA 0.107 4.452 4.340 0.009 0.000 0.271 57 R C 1.072 177.427 176.300 0.092 0.000 1.043 57 R CA 0.335 56.502 56.100 0.110 0.000 1.083 57 R CB 0.243 30.584 30.300 0.068 0.000 0.974 57 R HN 0.626 nan 8.270 nan 0.000 0.436 58 I N -1.058 119.595 120.570 0.138 0.000 4.327 58 I HA 0.338 4.513 4.170 0.009 0.000 0.331 58 I C 0.787 176.975 176.117 0.119 0.000 1.348 58 I CA -0.092 61.282 61.300 0.122 0.000 1.152 58 I CB 0.301 38.385 38.000 0.140 0.000 1.151 58 I HN 0.736 nan 8.210 nan 0.000 0.410 59 A N 2.052 124.940 122.820 0.114 0.000 5.695 59 A HA -0.321 4.005 4.320 0.009 0.000 0.297 59 A C 1.466 179.124 177.584 0.123 0.000 1.947 59 A CA 1.557 53.640 52.037 0.076 0.000 0.717 59 A CB -2.086 16.920 19.000 0.010 0.000 1.252 59 A HN 0.462 nan 8.150 nan 0.000 0.378 60 S N 0.446 116.205 115.700 0.099 0.000 2.607 60 S HA 0.061 4.537 4.470 0.009 0.000 0.224 60 S C 1.641 176.313 174.600 0.120 0.000 0.969 60 S CA 1.147 59.411 58.200 0.107 0.000 0.927 60 S CB -0.797 62.449 63.200 0.077 0.000 0.772 60 S HN 1.068 nan 8.310 nan 0.000 0.533 61 I N -0.456 120.192 120.570 0.130 0.000 2.700 61 I HA -0.107 4.068 4.170 0.009 0.000 0.261 61 I C 1.767 177.983 176.117 0.165 0.000 1.219 61 I CA 0.921 62.305 61.300 0.140 0.000 1.463 61 I CB -1.204 36.875 38.000 0.133 0.000 1.092 61 I HN 0.008 nan 8.210 nan 0.000 0.452 62 T N 1.829 116.510 114.554 0.211 0.000 2.721 62 T HA -0.215 4.140 4.350 0.009 0.000 0.268 62 T C 1.724 176.480 174.700 0.094 0.000 1.038 62 T CA 2.075 64.324 62.100 0.248 0.000 1.145 62 T CB -0.304 68.777 68.868 0.356 0.000 0.858 62 T HN 0.532 nan 8.240 nan 0.000 0.459 63 K N 0.227 120.686 120.400 0.098 0.000 2.362 63 K HA 0.089 4.414 4.320 0.009 0.000 0.200 63 K C 0.988 177.633 176.600 0.076 0.000 1.046 63 K CA 0.274 56.600 56.287 0.065 0.000 0.952 63 K CB -0.282 32.253 32.500 0.060 0.000 0.753 63 K HN 0.411 nan 8.250 nan 0.000 0.466 67 A N 1.444 124.330 122.820 0.110 0.000 1.877 67 A HA 0.038 4.364 4.320 0.009 0.000 0.216 67 A C 2.293 179.955 177.584 0.129 0.000 1.186 67 A CA 2.039 54.149 52.037 0.122 0.000 0.620 67 A CB -1.024 18.088 19.000 0.186 0.000 0.822 67 A HN 0.336 nan 8.150 nan 0.000 0.443 68 V N 0.166 120.135 119.914 0.092 0.000 2.287 68 V HA -0.276 3.849 4.120 0.009 0.000 0.248 68 V C 2.578 178.725 176.094 0.088 0.000 1.053 68 V CA 2.081 64.424 62.300 0.072 0.000 1.027 68 V CB -0.720 31.128 31.823 0.041 0.000 0.646 68 V HN 0.575 nan 8.190 nan 0.000 0.447 69 L N -0.266 121.005 121.223 0.080 0.000 2.093 69 L HA -0.120 4.225 4.340 0.009 0.000 0.208 69 L C 2.698 179.668 176.870 0.167 0.000 1.085 69 L CA 1.379 56.271 54.840 0.086 0.000 0.755 69 L CB -0.771 41.275 42.059 -0.020 0.000 0.904 69 L HN 0.366 nan 8.230 nan 0.000 0.435 70 A N 0.474 123.411 122.820 0.194 0.000 1.877 70 A HA -0.173 4.153 4.320 0.009 0.000 0.216 70 A C 2.198 179.849 177.584 0.111 0.000 1.186 70 A CA 1.466 53.595 52.037 0.153 0.000 0.620 70 A CB -0.612 18.450 19.000 0.102 0.000 0.822 70 A HN 0.324 nan 8.150 nan 0.000 0.443 71 I N -0.333 120.294 120.570 0.095 0.000 2.226 71 I HA -0.241 3.934 4.170 0.009 0.000 0.245 71 I C 2.239 178.401 176.117 0.075 0.000 1.100 71 I CA 1.529 62.875 61.300 0.077 0.000 1.374 71 I CB -0.342 37.705 38.000 0.079 0.000 1.057 71 I HN 0.406 nan 8.210 nan 0.000 0.413 72 E N 0.274 120.523 120.200 0.082 0.000 2.482 72 E HA -0.110 4.245 4.350 0.009 0.000 0.196 72 E C 2.111 178.754 176.600 0.072 0.000 1.047 72 E CA 0.998 57.442 56.400 0.075 0.000 0.869 72 E CB 0.012 29.763 29.700 0.086 0.000 0.836 72 E HN 0.524 nan 8.360 nan 0.000 0.520 73 S N -0.312 115.439 115.700 0.085 0.000 2.481 73 S HA -0.007 4.468 4.470 0.009 0.000 0.231 73 S C 1.804 176.449 174.600 0.075 0.000 0.996 73 S CA 0.625 58.877 58.200 0.086 0.000 0.942 73 S CB -0.067 63.205 63.200 0.119 0.000 0.768 73 S HN 0.349 nan 8.310 nan 0.000 0.520 74 G N 0.794 109.638 108.800 0.073 0.000 2.162 74 G HA2 -0.261 3.704 3.960 0.009 0.000 0.260 74 G HA3 -0.261 3.704 3.960 0.009 0.000 0.260 74 G C 0.019 174.967 174.900 0.080 0.000 0.976 74 G CA 0.629 45.769 45.100 0.066 0.000 0.655 74 G HN 0.643 nan 8.290 nan 0.000 0.533 78 Q N 0.903 120.739 119.800 0.061 0.000 2.299 78 Q HA 0.387 4.732 4.340 0.009 0.000 0.246 78 Q C -0.069 175.923 176.000 -0.013 0.000 0.935 78 Q CA 0.278 56.120 55.803 0.066 0.000 0.887 78 Q CB 1.253 30.101 28.738 0.183 0.000 1.223 78 Q HN -0.149 nan 8.270 nan 0.000 0.439 79 T N 1.822 116.378 114.554 0.004 0.000 2.761 79 T HA 0.245 4.601 4.350 0.009 0.000 0.296 79 T C -0.200 174.449 174.700 -0.086 0.000 0.934 79 T CA -0.418 61.665 62.100 -0.029 0.000 1.091 79 T CB 0.437 69.312 68.868 0.012 0.000 0.896 79 T HN 0.216 nan 8.240 nan 0.000 0.515 80 V N 4.285 124.089 119.914 -0.182 0.000 2.481 80 V HA 0.347 4.472 4.120 0.009 0.000 0.286 80 V C 0.623 176.690 176.094 -0.044 0.000 1.042 80 V CA -0.682 61.484 62.300 -0.224 0.000 0.928 80 V CB 1.677 33.309 31.823 -0.320 0.000 0.986 80 V HN 0.898 nan 8.190 nan 0.000 0.462 81 T N 4.246 118.814 114.554 0.023 0.000 2.743 81 T HA 0.395 4.750 4.350 0.009 0.000 0.292 81 T C -0.118 174.601 174.700 0.031 0.000 0.972 81 T CA -0.286 61.833 62.100 0.032 0.000 0.967 81 T CB 1.158 70.054 68.868 0.046 0.000 0.926 81 T HN 0.366 nan 8.240 nan 0.000 0.459 82 V N 4.594 124.521 119.914 0.021 0.000 2.555 82 V HA 0.267 4.392 4.120 0.009 0.000 0.286 82 V C 0.976 177.084 176.094 0.022 0.000 1.044 82 V CA -0.490 61.821 62.300 0.019 0.000 1.026 82 V CB 0.844 32.679 31.823 0.020 0.000 0.981 82 V HN 1.063 nan 8.190 nan 0.000 0.480 83 S N 4.403 120.115 115.700 0.020 0.000 2.652 83 S HA 0.553 5.028 4.470 0.009 0.000 0.270 83 S C 1.285 175.895 174.600 0.018 0.000 1.243 83 S CA -0.058 58.154 58.200 0.020 0.000 0.999 83 S CB 1.643 64.854 63.200 0.019 0.000 0.973 83 S HN 0.984 nan 8.310 nan 0.000 0.544 84 A N 1.699 124.530 122.820 0.018 0.000 1.933 84 A HA -0.138 4.187 4.320 0.009 0.000 0.218 84 A C 2.075 179.668 177.584 0.015 0.000 1.175 84 A CA 2.042 54.090 52.037 0.017 0.000 0.628 84 A CB -1.581 17.429 19.000 0.017 0.000 0.814 84 A HN 0.934 nan 8.150 nan 0.000 0.444 85 N N 0.504 119.213 118.700 0.015 0.000 2.061 85 N HA -0.150 4.595 4.740 0.009 0.000 0.193 85 N C 1.735 177.252 175.510 0.011 0.000 1.030 85 N CA 2.245 55.303 53.050 0.014 0.000 0.856 85 N CB -0.447 38.050 38.487 0.016 0.000 1.023 85 N HN 0.371 nan 8.380 nan 0.000 0.424 86 A N -0.051 122.773 122.820 0.007 0.000 1.908 86 A HA -0.092 4.234 4.320 0.009 0.000 0.218 86 A C 2.464 180.044 177.584 -0.006 0.000 1.181 86 A CA 1.783 53.820 52.037 -0.001 0.000 0.627 86 A CB -0.949 18.047 19.000 -0.006 0.000 0.818 86 A HN 0.193 nan 8.150 nan 0.000 0.445 87 V N 0.231 120.147 119.914 0.004 0.000 2.407 87 V HA -0.258 3.867 4.120 0.009 0.000 0.248 87 V C 2.495 178.590 176.094 0.003 0.000 1.055 87 V CA 2.129 64.434 62.300 0.008 0.000 1.049 87 V CB -0.865 30.972 31.823 0.023 0.000 0.662 87 V HN 0.540 nan 8.190 nan 0.000 0.455 88 R N -0.180 120.322 120.500 0.002 0.000 2.237 88 R HA -0.018 4.328 4.340 0.009 0.000 0.219 88 R C 0.819 177.108 176.300 -0.018 0.000 1.080 88 R CA 0.500 56.600 56.100 -0.001 0.000 0.995 88 R CB -0.596 29.706 30.300 0.003 0.000 0.875 88 R HN 0.457 nan 8.270 nan 0.000 0.462 89 T N 2.116 116.650 114.554 -0.033 0.000 2.902 89 T HA 0.010 4.365 4.350 0.009 0.000 0.301 89 T C 0.384 175.026 174.700 -0.096 0.000 1.012 89 T CA 0.277 62.334 62.100 -0.071 0.000 1.151 89 T CB 0.908 69.723 68.868 -0.089 0.000 0.946 89 T HN 0.169 nan 8.240 nan 0.000 0.542 90 E N 0.991 121.123 120.200 -0.114 0.000 2.376 90 E HA 0.501 4.856 4.350 0.009 0.000 0.254 90 E C 1.093 177.616 176.600 -0.128 0.000 1.213 90 E CA -0.222 56.121 56.400 -0.095 0.000 0.945 90 E CB 0.464 30.118 29.700 -0.077 0.000 1.057 90 E HN 0.905 nan 8.360 nan 0.000 0.479 91 G N 0.485 109.236 108.800 -0.081 0.000 2.632 91 G HA2 -0.255 3.711 3.960 0.009 0.000 0.224 91 G HA3 -0.255 3.711 3.960 0.009 0.000 0.224 91 G C -0.349 174.502 174.900 -0.082 0.000 1.341 91 G CA -0.388 44.669 45.100 -0.073 0.000 0.880 91 G HN 0.494 nan 8.290 nan 0.000 0.566 92 S N 0.118 115.771 115.700 -0.077 0.000 2.561 92 S HA 0.461 4.936 4.470 0.009 0.000 0.294 92 S C 0.730 175.209 174.600 -0.202 0.000 1.294 92 S CA 1.052 59.189 58.200 -0.104 0.000 1.055 92 S CB 0.671 63.823 63.200 -0.080 0.000 0.819 92 S HN 2.067 nan 8.310 nan 0.000 0.503 93 A N 1.840 124.460 122.820 -0.333 0.000 2.566 93 A HA 0.703 5.028 4.320 0.009 0.000 0.292 93 A C 0.328 177.483 177.584 -0.715 0.000 1.112 93 A CA -0.932 50.781 52.037 -0.540 0.000 0.707 93 A CB 0.827 19.415 19.000 -0.687 0.000 1.302 93 A HN 0.901 nan 8.150 nan 0.000 0.409 94 I N -3.231 117.012 120.570 -0.545 0.000 4.018 94 I HA 0.366 4.541 4.170 0.009 0.000 0.337 94 I C -0.357 175.722 176.117 -0.063 0.000 1.327 94 I CA -0.215 60.915 61.300 -0.282 0.000 1.100 94 I CB -0.188 37.724 38.000 -0.148 0.000 1.025 94 I HN 0.567 nan 8.210 nan 0.000 0.396 95 Y N 0.538 120.881 120.300 0.072 0.000 3.380 95 Y HA -0.166 4.389 4.550 0.009 0.000 0.211 95 Y C 0.244 176.189 175.900 0.075 0.000 1.394 95 Y CA -0.214 57.928 58.100 0.070 0.000 1.479 95 Y CB -2.529 35.978 38.460 0.077 0.000 1.483 95 Y HN 0.257 nan 8.280 nan 0.000 0.566 96 L N 0.698 121.986 121.223 0.108 0.000 2.483 96 L HA 0.313 4.658 4.340 0.009 0.000 0.275 96 L C 1.074 177.996 176.870 0.086 0.000 1.220 96 L CA 0.653 55.549 54.840 0.093 0.000 0.833 96 L CB 0.621 42.709 42.059 0.048 0.000 1.102 96 L HN 0.471 nan 8.230 nan 0.000 0.490 97 T N -1.704 112.894 114.554 0.073 0.000 2.940 97 T HA 0.296 4.651 4.350 0.009 0.000 0.288 97 T C -0.351 174.374 174.700 0.042 0.000 1.033 97 T CA -0.983 61.152 62.100 0.058 0.000 1.033 97 T CB 1.766 70.667 68.868 0.055 0.000 1.079 97 T HN 0.598 nan 8.240 nan 0.000 0.496 98 E N 0.111 120.332 120.200 0.035 0.000 2.415 98 E HA 0.353 4.708 4.350 0.009 0.000 0.263 98 E C 1.372 177.989 176.600 0.027 0.000 0.995 98 E CA 0.987 57.404 56.400 0.029 0.000 0.915 98 E CB -0.365 29.350 29.700 0.025 0.000 0.951 98 E HN 1.137 nan 8.360 nan 0.000 0.449 99 G N 3.449 112.265 108.800 0.026 0.000 2.179 99 G HA2 -0.370 3.595 3.960 0.009 0.000 0.260 99 G HA3 -0.370 3.595 3.960 0.009 0.000 0.260 99 G C 0.289 175.204 174.900 0.026 0.000 0.977 99 G CA 0.501 45.616 45.100 0.025 0.000 0.641 99 G HN 0.633 nan 8.290 nan 0.000 0.533 100 Q N 0.610 120.428 119.800 0.029 0.000 2.361 100 Q HA 0.360 4.705 4.340 0.009 0.000 0.276 100 Q C -0.153 175.862 176.000 0.025 0.000 1.022 100 Q CA 0.157 55.979 55.803 0.031 0.000 0.898 100 Q CB 0.333 29.096 28.738 0.041 0.000 1.246 100 Q HN 0.116 nan 8.270 nan 0.000 0.410 101 K N 3.364 123.777 120.400 0.022 0.000 2.263 101 K HA 0.421 4.746 4.320 0.009 0.000 0.272 101 K C -1.286 175.324 176.600 0.016 0.000 1.033 101 K CA -0.459 55.837 56.287 0.016 0.000 0.884 101 K CB 1.492 34.002 32.500 0.015 0.000 1.107 101 K HN 0.376 nan 8.250 nan 0.000 0.460 102 V N 2.438 122.357 119.914 0.008 0.000 2.733 102 V HA 0.264 4.389 4.120 0.009 0.000 0.306 102 V C -0.011 176.082 176.094 -0.002 0.000 1.084 102 V CA -1.183 61.131 62.300 0.022 0.000 0.905 102 V CB 2.367 34.219 31.823 0.048 0.000 1.010 102 V HN 0.621 nan 8.190 nan 0.000 0.424 103 K N 2.134 122.549 120.400 0.025 0.000 2.382 103 K HA 0.166 4.491 4.320 0.009 0.000 0.275 103 K C 0.992 177.601 176.600 0.015 0.000 1.009 103 K CA -0.315 55.983 56.287 0.018 0.000 0.970 103 K CB 0.832 33.366 32.500 0.056 0.000 0.934 103 K HN 0.613 nan 8.250 nan 0.000 0.479 104 L N 5.393 126.592 121.223 -0.040 0.000 2.042 104 L HA -0.210 4.135 4.340 0.009 0.000 0.210 104 L C 2.287 179.184 176.870 0.045 0.000 1.076 104 L CA 1.990 56.803 54.840 -0.045 0.000 0.749 104 L CB -0.550 41.468 42.059 -0.069 0.000 0.893 104 L HN 0.850 nan 8.230 nan 0.000 0.432 105 K N -0.772 119.681 120.400 0.088 0.000 2.059 105 K HA -0.265 4.060 4.320 0.009 0.000 0.212 105 K C 1.744 178.502 176.600 0.263 0.000 1.050 105 K CA 2.133 58.514 56.287 0.156 0.000 0.927 105 K CB -0.371 32.244 32.500 0.192 0.000 0.714 105 K HN 0.401 nan 8.250 nan 0.000 0.447 106 D N 0.924 121.491 120.400 0.277 0.000 2.117 106 D HA -0.143 4.502 4.640 0.009 0.000 0.197 106 D C 2.087 178.618 176.300 0.386 0.000 0.987 106 D CA 1.104 55.347 54.000 0.406 0.000 0.829 106 D CB -0.179 40.825 40.800 0.339 0.000 0.961 106 D HN 0.280 nan 8.370 nan 0.000 0.460 107 L N 0.413 121.758 121.223 0.203 0.000 2.042 107 L HA -0.165 4.180 4.340 0.009 0.000 0.210 107 L C 2.533 179.411 176.870 0.013 0.000 1.076 107 L CA 0.686 55.579 54.840 0.088 0.000 0.749 107 L CB -0.438 41.629 42.059 0.014 0.000 0.893 107 L HN -0.039 nan 8.230 nan 0.000 0.432 108 V N -1.478 118.445 119.914 0.015 0.000 2.427 108 V HA -0.288 3.837 4.120 0.009 0.000 0.248 108 V C 2.195 178.199 176.094 -0.151 0.000 1.051 108 V CA 1.603 63.859 62.300 -0.073 0.000 1.048 108 V CB -0.732 31.038 31.823 -0.088 0.000 0.666 108 V HN 0.281 nan 8.190 nan 0.000 0.456 109 Y N 1.553 121.762 120.300 -0.152 0.000 2.181 109 Y HA -0.116 4.439 4.550 0.009 0.000 0.288 109 Y C 2.568 178.310 175.900 -0.264 0.000 1.146 109 Y CA 1.741 59.699 58.100 -0.236 0.000 1.164 109 Y CB -0.946 37.188 38.460 -0.543 0.000 0.982 109 Y HN 0.275 nan 8.280 nan 0.000 0.515 110 G N -0.166 108.468 108.800 -0.277 0.000 2.408 110 G HA2 -0.167 3.799 3.960 0.009 0.000 0.217 110 G HA3 -0.167 3.799 3.960 0.009 0.000 0.217 110 G C 0.881 175.472 174.900 -0.516 0.000 1.150 110 G CA 0.283 44.790 45.100 -0.989 0.000 0.776 110 G HN 0.200 nan 8.290 nan 0.000 0.542 114 R N -0.403 119.966 120.500 -0.218 0.000 2.365 114 R HA 0.395 4.740 4.340 0.009 0.000 0.223 114 R C 0.889 177.085 176.300 -0.174 0.000 0.899 114 R CA 0.600 56.560 56.100 -0.233 0.000 1.059 114 R CB 0.412 30.428 30.300 -0.474 0.000 1.086 114 R HN 0.200 nan 8.270 nan 0.000 0.522 115 S N 0.429 116.042 115.700 -0.145 0.000 3.635 115 S HA -0.145 4.330 4.470 0.009 0.000 0.328 115 S C 0.461 174.983 174.600 -0.130 0.000 1.135 115 S CA 0.521 58.666 58.200 -0.092 0.000 0.942 115 S CB -1.342 61.839 63.200 -0.031 0.000 0.930 115 S HN 0.642 nan 8.310 nan 0.000 0.512 116 G N 1.434 110.110 108.800 -0.206 0.000 2.298 116 G HA2 0.241 4.207 3.960 0.009 0.000 0.263 116 G HA3 0.241 4.207 3.960 0.009 0.000 0.263 116 G C 0.775 175.587 174.900 -0.147 0.000 1.229 116 G CA -0.143 44.822 45.100 -0.226 0.000 0.976 116 G HN 0.536 nan 8.290 nan 0.000 0.459 117 N N 2.136 120.749 118.700 -0.145 0.000 2.333 117 N HA -0.092 4.653 4.740 0.009 0.000 0.178 117 N C 1.895 177.364 175.510 -0.069 0.000 1.018 117 N CA 1.208 54.193 53.050 -0.108 0.000 0.882 117 N CB 0.028 38.359 38.487 -0.261 0.000 0.984 117 N HN 0.722 nan 8.380 nan 0.000 0.434 118 D N 1.323 121.658 120.400 -0.109 0.000 2.104 118 D HA -0.113 4.532 4.640 0.009 0.000 0.194 118 D C 1.728 177.988 176.300 -0.066 0.000 0.994 118 D CA 1.393 55.347 54.000 -0.078 0.000 0.830 118 D CB -0.706 40.040 40.800 -0.090 0.000 0.959 118 D HN 0.145 nan 8.370 nan 0.000 0.452 119 A N 1.371 124.135 122.820 -0.093 0.000 1.883 119 A HA 0.001 4.326 4.320 0.009 0.000 0.217 119 A C 2.519 180.051 177.584 -0.087 0.000 1.186 119 A CA 2.987 54.971 52.037 -0.088 0.000 0.624 119 A CB -1.185 17.736 19.000 -0.130 0.000 0.822 119 A HN 0.411 nan 8.150 nan 0.000 0.444 120 A N -0.677 122.102 122.820 -0.069 0.000 1.883 120 A HA -0.047 4.278 4.320 0.009 0.000 0.217 120 A C 2.249 179.757 177.584 -0.126 0.000 1.186 120 A CA 1.989 53.981 52.037 -0.074 0.000 0.624 120 A CB -1.017 18.001 19.000 0.031 0.000 0.822 120 A HN 0.462 nan 8.150 nan 0.000 0.444 121 V N -0.262 119.626 119.914 -0.043 0.000 2.358 121 V HA -0.213 3.912 4.120 0.009 0.000 0.246 121 V C 3.027 179.056 176.094 -0.109 0.000 1.047 121 V CA 1.854 64.115 62.300 -0.065 0.000 1.035 121 V CB -1.226 30.604 31.823 0.012 0.000 0.658 121 V HN 0.622 nan 8.190 nan 0.000 0.452 122 A N -0.071 122.700 122.820 -0.082 0.000 1.933 122 A HA -0.153 4.172 4.320 0.009 0.000 0.218 122 A C 2.184 179.710 177.584 -0.097 0.000 1.175 122 A CA 1.774 53.772 52.037 -0.066 0.000 0.628 122 A CB -0.511 18.463 19.000 -0.043 0.000 0.814 122 A HN 0.502 nan 8.150 nan 0.000 0.444 123 I N -0.257 120.216 120.570 -0.162 0.000 2.179 123 I HA -0.287 3.888 4.170 0.009 0.000 0.242 123 I C 2.991 178.860 176.117 -0.414 0.000 1.088 123 I CA 1.096 62.269 61.300 -0.211 0.000 1.357 123 I CB -0.339 37.526 38.000 -0.226 0.000 1.051 123 I HN 0.356 nan 8.210 nan 0.000 0.409 124 A N 0.441 122.850 122.820 -0.685 0.000 1.902 124 A HA -0.236 4.089 4.320 0.009 0.000 0.217 124 A C 2.207 179.572 177.584 -0.366 0.000 1.181 124 A CA 1.809 53.184 52.037 -1.105 0.000 0.623 124 A CB -0.617 17.922 19.000 -0.769 0.000 0.818 124 A HN 0.466 nan 8.150 nan 0.000 0.443 125 E N -1.747 118.350 120.200 -0.172 0.000 2.106 125 E HA -0.200 4.155 4.350 0.009 0.000 0.192 125 E C 1.940 178.551 176.600 0.018 0.000 0.984 125 E CA 1.265 57.641 56.400 -0.039 0.000 0.806 125 E CB -0.228 29.464 29.700 -0.013 0.000 0.750 125 E HN 0.868 nan 8.360 nan 0.000 0.458 126 H N 0.086 119.113 119.070 -0.072 0.000 2.363 126 H HA -0.032 4.529 4.556 0.009 0.000 0.301 126 H C 1.886 177.221 175.328 0.012 0.000 1.074 126 H CA 1.318 57.351 56.048 -0.024 0.000 1.354 126 H CB 0.166 29.912 29.762 -0.028 0.000 1.397 126 H HN -0.075 nan 8.280 nan 0.000 0.516 127 V N -0.946 119.017 119.914 0.083 0.000 2.535 127 V HA 0.026 4.151 4.120 0.009 0.000 0.246 127 V C 2.294 178.495 176.094 0.177 0.000 1.045 127 V CA 1.597 63.983 62.300 0.142 0.000 1.058 127 V CB -0.224 31.770 31.823 0.284 0.000 0.689 127 V HN 0.651 nan 8.190 nan 0.000 0.461 128 G N -1.741 107.206 108.800 0.245 0.000 3.159 128 G HA2 0.409 4.375 3.960 0.009 0.000 0.232 128 G HA3 0.409 4.375 3.960 0.009 0.000 0.232 128 G C 1.274 176.244 174.900 0.116 0.000 1.116 128 G CA 0.681 45.919 45.100 0.231 0.000 0.767 128 G HN 0.763 nan 8.290 nan 0.000 0.547 129 G N -0.214 108.619 108.800 0.055 0.000 2.328 129 G HA2 -0.184 3.782 3.960 0.009 0.000 0.256 129 G HA3 -0.184 3.782 3.960 0.009 0.000 0.256 129 G C 0.544 175.463 174.900 0.033 0.000 1.014 129 G CA 1.073 46.188 45.100 0.025 0.000 0.620 129 G HN 1.905 nan 8.290 nan 0.000 0.530 130 S N -1.731 113.998 115.700 0.049 0.000 2.588 130 S HA 0.689 5.164 4.470 0.009 0.000 0.269 130 S C 0.770 175.392 174.600 0.037 0.000 1.157 130 S CA -0.031 58.189 58.200 0.033 0.000 0.824 130 S CB 1.215 64.434 63.200 0.032 0.000 1.126 130 S HN 0.481 nan 8.310 nan 0.000 0.464 131 L N 0.782 122.010 121.223 0.008 0.000 2.012 131 L HA -0.122 4.223 4.340 0.009 0.000 0.210 131 L C 1.901 178.759 176.870 -0.020 0.000 1.073 131 L CA 1.940 56.781 54.840 0.002 0.000 0.748 131 L CB -0.594 41.458 42.059 -0.013 0.000 0.891 131 L HN 0.757 nan 8.230 nan 0.000 0.431 132 D N -0.291 120.060 120.400 -0.082 0.000 2.149 132 D HA -0.154 4.491 4.640 0.009 0.000 0.198 132 D C 2.003 178.106 176.300 -0.329 0.000 0.990 132 D CA 1.443 55.288 54.000 -0.259 0.000 0.839 132 D CB -0.384 40.270 40.800 -0.243 0.000 0.948 132 D HN 0.401 nan 8.370 nan 0.000 0.460 133 G N -0.116 108.654 108.800 -0.049 0.000 2.418 133 G HA2 -0.278 3.688 3.960 0.009 0.000 0.217 133 G HA3 -0.278 3.688 3.960 0.009 0.000 0.217 133 G C 1.511 176.484 174.900 0.122 0.000 1.158 133 G CA 0.271 45.444 45.100 0.121 0.000 0.771 133 G HN 0.241 nan 8.290 nan 0.000 0.545 134 F N 1.098 121.020 119.950 -0.048 0.000 2.186 134 F HA -0.034 4.498 4.527 0.009 0.000 0.299 134 F C 2.693 178.445 175.800 -0.080 0.000 1.090 134 F CA 1.048 59.017 58.000 -0.052 0.000 1.307 134 F CB -0.120 38.838 39.000 -0.069 0.000 1.019 134 F HN 0.001 nan 8.300 nan 0.000 0.489 135 V N -0.508 119.387 119.914 -0.032 0.000 2.427 135 V HA -0.264 3.861 4.120 0.009 0.000 0.248 135 V C 1.083 177.109 176.094 -0.114 0.000 1.051 135 V CA 0.882 63.104 62.300 -0.130 0.000 1.048 135 V CB -0.980 30.746 31.823 -0.162 0.000 0.666 135 V HN 0.116 nan 8.190 nan 0.000 0.456 140 Q N 1.705 121.493 119.800 -0.020 0.000 2.084 140 Q HA -0.083 4.262 4.340 0.009 0.000 0.202 140 Q C 1.705 177.666 176.000 -0.066 0.000 0.978 140 Q CA 1.845 57.622 55.803 -0.044 0.000 0.844 140 Q CB 0.182 28.889 28.738 -0.051 0.000 0.898 140 Q HN 0.050 nan 8.270 nan 0.000 0.426 141 K N 0.387 120.733 120.400 -0.089 0.000 2.057 141 K HA -0.064 4.261 4.320 0.009 0.000 0.206 141 K C 1.801 178.335 176.600 -0.111 0.000 1.050 141 K CA 1.396 57.607 56.287 -0.126 0.000 0.935 141 K CB -0.539 31.862 32.500 -0.166 0.000 0.715 141 K HN 0.317 nan 8.250 nan 0.000 0.439 142 A N 0.835 123.636 122.820 -0.031 0.000 1.883 142 A HA -0.235 4.091 4.320 0.009 0.000 0.217 142 A C 1.984 179.537 177.584 -0.052 0.000 1.186 142 A CA 2.042 54.073 52.037 -0.011 0.000 0.624 142 A CB -0.656 18.365 19.000 0.035 0.000 0.822 142 A HN 0.515 nan 8.150 nan 0.000 0.444 143 E N -0.431 119.739 120.200 -0.050 0.000 2.038 143 E HA -0.271 4.085 4.350 0.009 0.000 0.195 143 E C 2.306 178.872 176.600 -0.056 0.000 1.000 143 E CA 1.685 58.056 56.400 -0.048 0.000 0.803 143 E CB -0.264 29.410 29.700 -0.043 0.000 0.750 143 E HN 0.743 nan 8.360 nan 0.000 0.448 144 Q N 0.150 119.904 119.800 -0.076 0.000 2.135 144 Q HA -0.139 4.207 4.340 0.009 0.000 0.204 144 Q C 2.097 178.034 176.000 -0.106 0.000 0.981 144 Q CA 0.998 56.748 55.803 -0.087 0.000 0.856 144 Q CB -0.055 28.619 28.738 -0.107 0.000 0.902 144 Q HN 0.329 nan 8.270 nan 0.000 0.425 145 L N -0.552 120.585 121.223 -0.143 0.000 2.558 145 L HA 0.145 4.491 4.340 0.009 0.000 0.225 145 L C 0.975 177.810 176.870 -0.059 0.000 1.128 145 L CA 0.170 54.917 54.840 -0.154 0.000 0.868 145 L CB -0.450 41.467 42.059 -0.238 0.000 1.006 145 L HN 0.308 nan 8.230 nan 0.000 0.454 149 N N 1.381 120.104 118.700 0.038 0.000 2.401 149 N HA 0.130 4.875 4.740 0.009 0.000 0.264 149 N C -1.131 174.460 175.510 0.135 0.000 1.238 149 N CA 0.258 53.361 53.050 0.089 0.000 0.889 149 N CB 1.589 40.121 38.487 0.076 0.000 1.196 149 N HN -0.024 nan 8.380 nan 0.000 0.511 150 T N 0.425 114.954 114.554 -0.041 0.000 2.861 150 T HA 0.502 4.857 4.350 0.009 0.000 0.287 150 T C -0.387 173.918 174.700 -0.659 0.000 1.003 150 T CA -0.565 61.319 62.100 -0.360 0.000 0.977 150 T CB 2.358 70.971 68.868 -0.424 0.000 0.996 150 T HN 0.098 nan 8.240 nan 0.000 0.448 151 R N 2.014 121.796 120.500 -1.197 0.000 2.533 151 R HA 0.593 4.938 4.340 0.009 0.000 0.288 151 R C -1.861 173.795 176.300 -1.074 0.000 1.039 151 R CA -0.543 54.937 56.100 -1.033 0.000 0.909 151 R CB 0.762 30.492 30.300 -0.951 0.000 1.195 151 R HN 0.443 nan 8.270 nan 0.000 0.438 152 F N 2.237 121.910 119.950 -0.461 0.000 2.425 152 F HA 0.395 4.927 4.527 0.009 0.000 0.331 152 F C 1.048 176.753 175.800 -0.159 0.000 1.085 152 F CA -0.419 57.337 58.000 -0.406 0.000 1.028 152 F CB 2.108 40.957 39.000 -0.252 0.000 1.177 152 F HN 0.449 nan 8.300 nan 0.000 0.487 153 Q N 1.064 121.057 119.800 0.322 0.000 2.157 153 Q HA 0.184 4.529 4.340 0.009 0.000 0.235 153 Q C -0.743 175.144 176.000 -0.188 0.000 0.803 153 Q CA 0.038 55.809 55.803 -0.053 0.000 0.967 153 Q CB 0.643 29.283 28.738 -0.163 0.000 1.150 153 Q HN 0.861 nan 8.270 nan 0.000 0.482 154 N N -1.345 117.357 118.700 0.003 0.000 3.046 154 N HA 0.232 4.977 4.740 0.009 0.000 0.243 154 N C -2.833 172.562 175.510 -0.192 0.000 1.452 154 N CA -1.090 51.825 53.050 -0.224 0.000 0.882 154 N CB 0.843 39.100 38.487 -0.383 0.000 1.425 154 N HN -0.347 nan 8.380 nan 0.000 0.517 155 P HA 0.201 nan 4.420 nan 0.000 0.267 155 P C -0.474 176.738 177.300 -0.146 0.000 1.289 155 P CA 0.703 63.707 63.100 -0.160 0.000 0.866 155 P CB 0.008 31.630 31.700 -0.130 0.000 1.309 156 H N -3.464 115.610 119.070 0.006 0.000 3.091 156 H HA 0.445 5.006 4.556 0.009 0.000 0.249 156 H C 1.381 176.703 175.328 -0.010 0.000 0.985 156 H CA 0.482 56.521 56.048 -0.015 0.000 1.177 156 H CB -0.489 29.246 29.762 -0.044 0.000 1.456 156 H HN 0.056 nan 8.280 nan 0.000 0.467 157 G N 0.848 109.736 108.800 0.147 0.000 2.157 157 G HA2 -0.263 3.703 3.960 0.009 0.000 0.239 157 G HA3 -0.263 3.703 3.960 0.009 0.000 0.239 157 G C 0.024 174.937 174.900 0.021 0.000 0.982 157 G CA 0.064 45.184 45.100 0.034 0.000 0.650 157 G HN 0.356 nan 8.290 nan 0.000 0.527 158 L N 0.927 122.239 121.223 0.149 0.000 2.506 158 L HA 0.203 4.549 4.340 0.009 0.000 0.281 158 L C 0.271 177.134 176.870 -0.012 0.000 1.228 158 L CA -0.061 54.785 54.840 0.010 0.000 0.850 158 L CB 0.331 42.339 42.059 -0.085 0.000 1.110 158 L HN 0.031 nan 8.230 nan 0.000 0.496 159 D N 1.818 122.206 120.400 -0.021 0.000 2.713 159 D HA 0.026 4.671 4.640 0.009 0.000 0.229 159 D C 0.341 176.642 176.300 0.001 0.000 1.136 159 D CA 0.052 54.049 54.000 -0.005 0.000 1.010 159 D CB 0.234 41.026 40.800 -0.013 0.000 1.084 159 D HN 0.490 nan 8.370 nan 0.000 0.495 160 D N -1.312 119.106 120.400 0.030 0.000 2.398 160 D HA 0.006 4.651 4.640 0.009 0.000 0.210 160 D C 0.103 176.282 176.300 -0.201 0.000 1.094 160 D CA 0.063 54.036 54.000 -0.046 0.000 0.839 160 D CB 0.217 41.011 40.800 -0.010 0.000 0.963 160 D HN 0.218 nan 8.370 nan 0.000 0.506 161 H N -0.737 118.343 119.070 0.017 0.000 2.985 161 H HA 0.419 4.980 4.556 0.009 0.000 0.360 161 H C -0.403 174.960 175.328 0.058 0.000 1.221 161 H CA -0.877 55.193 56.048 0.036 0.000 1.121 161 H CB 1.391 31.181 29.762 0.046 0.000 1.854 161 H HN -0.216 nan 8.280 nan 0.000 0.551 162 E N 1.367 121.688 120.200 0.201 0.000 2.349 162 E HA 0.112 4.468 4.350 0.009 0.000 0.262 162 E C 0.028 176.744 176.600 0.194 0.000 1.088 162 E CA -0.261 56.235 56.400 0.161 0.000 0.899 162 E CB 0.433 30.202 29.700 0.114 0.000 1.044 162 E HN 0.593 nan 8.360 nan 0.000 0.420 163 N N 1.290 120.123 118.700 0.221 0.000 2.783 163 N HA -0.235 4.510 4.740 0.009 0.000 0.247 163 N C -0.840 174.726 175.510 0.093 0.000 1.089 163 N CA 0.786 54.007 53.050 0.285 0.000 0.690 163 N CB -1.931 36.687 38.487 0.218 0.000 0.991 163 N HN 0.529 nan 8.380 nan 0.000 0.552 164 H N 0.176 119.276 119.070 0.051 0.000 2.595 164 H HA 0.518 5.079 4.556 0.009 0.000 0.313 164 H C -0.440 174.872 175.328 -0.026 0.000 1.023 164 H CA -0.489 55.501 56.048 -0.097 0.000 1.218 164 H CB 0.366 30.142 29.762 0.024 0.000 1.403 164 H HN 0.250 nan 8.280 nan 0.000 0.477 165 Y N 1.272 121.407 120.300 -0.275 0.000 2.677 165 Y HA 0.630 5.185 4.550 0.009 0.000 0.334 165 Y C -1.227 174.493 175.900 -0.300 0.000 1.196 165 Y CA -1.056 56.937 58.100 -0.178 0.000 1.059 165 Y CB 0.704 39.107 38.460 -0.095 0.000 1.315 165 Y HN 0.539 nan 8.280 nan 0.000 0.455 166 S N -0.266 115.476 115.700 0.070 0.000 2.843 166 S HA 0.855 5.330 4.470 0.009 0.000 0.301 166 S C -1.228 173.418 174.600 0.078 0.000 1.206 166 S CA -0.050 58.158 58.200 0.012 0.000 0.875 166 S CB 1.246 64.387 63.200 -0.098 0.000 1.248 166 S HN 1.506 nan 8.310 nan 0.000 0.555 167 T N -1.308 113.283 114.554 0.061 0.000 2.865 167 T HA 0.774 5.129 4.350 0.009 0.000 0.294 167 T C 1.058 175.787 174.700 0.049 0.000 1.119 167 T CA -0.050 62.084 62.100 0.057 0.000 1.007 167 T CB 1.030 69.949 68.868 0.085 0.000 1.225 167 T HN 0.929 nan 8.240 nan 0.000 0.515 168 A N 0.310 123.142 122.820 0.019 0.000 1.902 168 A HA -0.006 4.319 4.320 0.009 0.000 0.217 168 A C 1.962 179.557 177.584 0.018 0.000 1.181 168 A CA 1.714 53.754 52.037 0.005 0.000 0.623 168 A CB -1.516 17.462 19.000 -0.036 0.000 0.818 168 A HN 0.953 nan 8.150 nan 0.000 0.443 169 Y N 1.145 121.363 120.300 -0.136 0.000 2.145 169 Y HA -0.125 4.430 4.550 0.008 0.000 0.286 169 Y C 0.676 176.561 175.900 -0.025 0.000 1.145 169 Y CA 1.185 59.212 58.100 -0.122 0.000 1.148 169 Y CB -0.261 38.046 38.460 -0.255 0.000 0.981 169 Y HN 0.292 nan 8.280 nan 0.000 0.507 173 I N 0.423 120.896 120.570 -0.162 0.000 2.163 173 I HA -0.243 3.932 4.170 0.009 0.000 0.243 173 I C 2.409 178.512 176.117 -0.023 0.000 1.085 173 I CA 1.894 63.125 61.300 -0.116 0.000 1.347 173 I CB -0.143 37.786 38.000 -0.119 0.000 1.044 173 I HN 0.497 nan 8.210 nan 0.000 0.408 174 L N 0.432 121.647 121.223 -0.013 0.000 2.042 174 L HA -0.207 4.138 4.340 0.009 0.000 0.210 174 L C 2.444 179.316 176.870 0.003 0.000 1.076 174 L CA 2.167 57.013 54.840 0.010 0.000 0.749 174 L CB -0.932 41.143 42.059 0.027 0.000 0.893 174 L HN 0.158 nan 8.230 nan 0.000 0.432 175 T N -0.661 113.887 114.554 -0.010 0.000 2.821 175 T HA -0.192 4.163 4.350 0.009 0.000 0.267 175 T C 1.871 176.556 174.700 -0.026 0.000 1.046 175 T CA 1.523 63.605 62.100 -0.030 0.000 1.139 175 T CB -0.171 68.725 68.868 0.048 0.000 0.871 175 T HN 0.347 nan 8.240 nan 0.000 0.454 176 K N -0.010 120.392 120.400 0.004 0.000 2.057 176 K HA -0.166 4.160 4.320 0.009 0.000 0.207 176 K C 2.168 178.777 176.600 0.015 0.000 1.049 176 K CA 1.280 57.573 56.287 0.011 0.000 0.931 176 K CB -0.287 32.216 32.500 0.005 0.000 0.714 176 K HN 0.410 nan 8.250 nan 0.000 0.440 177 Y N 1.089 121.340 120.300 -0.082 0.000 2.163 177 Y HA -0.048 4.507 4.550 0.008 0.000 0.288 177 Y C 0.985 176.807 175.900 -0.130 0.000 1.136 177 Y CA 0.927 58.977 58.100 -0.083 0.000 1.147 177 Y CB -0.481 37.933 38.460 -0.076 0.000 0.987 177 Y HN 0.161 nan 8.280 nan 0.000 0.509 181 L N 2.785 123.948 121.223 -0.100 0.000 2.278 181 L HA 0.247 4.593 4.340 0.009 0.000 0.287 181 L C 1.012 177.906 176.870 0.039 0.000 1.072 181 L CA -0.459 54.360 54.840 -0.034 0.000 0.819 181 L CB 0.885 42.934 42.059 -0.016 0.000 1.176 181 L HN -0.065 nan 8.230 nan 0.000 0.435 182 K N 1.283 121.695 120.400 0.021 0.000 2.059 182 K HA -0.212 4.113 4.320 0.009 0.000 0.212 182 K C 1.344 177.965 176.600 0.035 0.000 1.050 182 K CA 1.735 58.040 56.287 0.029 0.000 0.927 182 K CB -0.077 32.436 32.500 0.022 0.000 0.714 182 K HN 0.552 nan 8.250 nan 0.000 0.447 183 D N -1.113 119.308 120.400 0.035 0.000 2.144 183 D HA -0.157 4.488 4.640 0.009 0.000 0.199 183 D C 1.754 178.040 176.300 -0.023 0.000 0.984 183 D CA 0.879 54.885 54.000 0.010 0.000 0.834 183 D CB -0.222 40.587 40.800 0.015 0.000 0.955 183 D HN 0.238 nan 8.370 nan 0.000 0.465 184 Y N 1.438 121.699 120.300 -0.065 0.000 2.200 184 Y HA -0.171 4.384 4.550 0.008 0.000 0.290 184 Y C 2.287 178.154 175.900 -0.055 0.000 1.137 184 Y CA 1.568 59.626 58.100 -0.071 0.000 1.163 184 Y CB -0.100 38.333 38.460 -0.044 0.000 0.988 184 Y HN -0.049 nan 8.280 nan 0.000 0.518 185 Q N 0.216 120.052 119.800 0.059 0.000 2.112 185 Q HA -0.277 4.068 4.340 0.009 0.000 0.206 185 Q C 2.276 178.228 176.000 -0.081 0.000 0.987 185 Q CA 2.167 57.973 55.803 0.005 0.000 0.858 185 Q CB -0.215 28.553 28.738 0.050 0.000 0.905 185 Q HN 0.440 nan 8.270 nan 0.000 0.420 186 K N 0.727 121.085 120.400 -0.069 0.000 2.001 186 K HA -0.133 4.192 4.320 0.009 0.000 0.208 186 K C 1.956 178.498 176.600 -0.096 0.000 1.048 186 K CA 1.100 57.365 56.287 -0.037 0.000 0.932 186 K CB -0.049 32.463 32.500 0.020 0.000 0.715 186 K HN 0.111 nan 8.250 nan 0.000 0.437 187 I N 1.269 121.667 120.570 -0.286 0.000 2.179 187 I HA -0.279 3.896 4.170 0.009 0.000 0.242 187 I C 2.465 178.369 176.117 -0.356 0.000 1.088 187 I CA 1.506 62.503 61.300 -0.505 0.000 1.357 187 I CB -0.372 37.140 38.000 -0.813 0.000 1.051 187 I HN 0.318 nan 8.210 nan 0.000 0.409 188 S N 0.731 116.141 115.700 -0.483 0.000 2.419 188 S HA -0.092 4.383 4.470 0.009 0.000 0.233 188 S C 1.975 176.486 174.600 -0.148 0.000 1.016 188 S CA 1.042 59.008 58.200 -0.390 0.000 0.974 188 S CB -0.979 61.851 63.200 -0.617 0.000 0.786 188 S HN 0.491 nan 8.310 nan 0.000 0.492 189 G N 0.599 109.337 108.800 -0.102 0.000 2.920 189 G HA2 0.216 4.181 3.960 0.009 0.000 0.208 189 G HA3 0.216 4.181 3.960 0.009 0.000 0.208 189 G C 0.177 175.092 174.900 0.025 0.000 1.159 189 G CA 0.001 45.090 45.100 -0.019 0.000 0.784 189 G HN 0.480 nan 8.290 nan 0.000 0.535 190 T N 0.839 115.424 114.554 0.053 0.000 2.729 190 T HA 0.240 4.595 4.350 0.009 0.000 0.296 190 T C 1.168 175.942 174.700 0.123 0.000 0.928 190 T CA -0.207 61.974 62.100 0.134 0.000 1.045 190 T CB 1.721 70.763 68.868 0.290 0.000 0.902 190 T HN 0.165 nan 8.240 nan 0.000 0.500 191 K N 2.342 122.802 120.400 0.100 0.000 2.116 191 K HA 0.155 4.480 4.320 0.009 0.000 0.203 191 K C 0.437 177.106 176.600 0.115 0.000 1.052 191 K CA 0.758 57.094 56.287 0.081 0.000 0.952 191 K CB 0.307 32.833 32.500 0.044 0.000 0.729 191 K HN 0.398 nan 8.250 nan 0.000 0.446 192 I N 0.031 120.681 120.570 0.133 0.000 2.619 192 I HA 0.205 4.381 4.170 0.009 0.000 0.292 192 I C -1.447 174.786 176.117 0.192 0.000 1.100 192 I CA -0.931 60.453 61.300 0.140 0.000 1.043 192 I CB 1.734 39.771 38.000 0.061 0.000 1.239 192 I HN -0.027 nan 8.210 nan 0.000 0.420 193 Y N 5.434 125.759 120.300 0.041 0.000 2.386 193 Y HA 0.403 4.958 4.550 0.009 0.000 0.334 193 Y C -0.549 175.234 175.900 -0.195 0.000 1.002 193 Y CA -0.862 57.190 58.100 -0.079 0.000 1.068 193 Y CB 1.776 40.226 38.460 -0.018 0.000 1.203 193 Y HN 0.531 nan 8.280 nan 0.000 0.443 194 K N 5.165 125.082 120.400 -0.806 0.000 2.263 194 K HA 0.762 5.087 4.320 0.009 0.000 0.272 194 K C -0.650 175.258 176.600 -1.155 0.000 1.033 194 K CA -0.519 55.305 56.287 -0.771 0.000 0.884 194 K CB 0.735 32.944 32.500 -0.484 0.000 1.107 194 K HN 0.819 nan 8.250 nan 0.000 0.460 195 A N 3.866 126.132 122.820 -0.925 0.000 2.445 195 A HA 0.073 4.399 4.320 0.009 0.000 0.242 195 A C 0.703 178.033 177.584 -0.423 0.000 1.075 195 A CA -0.012 51.629 52.037 -0.660 0.000 0.777 195 A CB 0.302 19.011 19.000 -0.486 0.000 1.013 195 A HN 0.989 nan 8.150 nan 0.000 0.493 196 E N 0.170 120.232 120.200 -0.229 0.000 2.046 196 E HA -0.060 4.295 4.350 0.009 0.000 0.190 196 E C 0.956 177.502 176.600 -0.089 0.000 0.982 196 E CA 1.585 57.904 56.400 -0.136 0.000 0.800 196 E CB -0.091 29.587 29.700 -0.036 0.000 0.756 196 E HN 0.900 nan 8.360 nan 0.000 0.449 200 S N 0.175 115.676 115.700 -0.332 0.000 2.540 200 S HA 0.625 5.101 4.470 0.009 0.000 0.275 200 S C -0.465 173.756 174.600 -0.631 0.000 1.123 200 S CA -0.682 57.228 58.200 -0.485 0.000 0.907 200 S CB 2.624 65.364 63.200 -0.768 0.000 1.081 200 S HN 0.140 nan 8.310 nan 0.000 0.476 201 V N 2.960 122.608 119.914 -0.444 0.000 2.409 201 V HA 0.521 4.647 4.120 0.009 0.000 0.291 201 V C -1.202 174.830 176.094 -0.103 0.000 1.020 201 V CA -0.513 61.601 62.300 -0.310 0.000 0.848 201 V CB 1.145 32.879 31.823 -0.148 0.000 0.990 201 V HN 0.803 nan 8.190 nan 0.000 0.430 202 W N 3.352 124.698 121.300 0.077 0.000 2.632 202 W HA 0.594 5.259 4.660 0.009 0.000 0.328 202 W C -0.047 176.527 176.519 0.091 0.000 1.044 202 W CA -1.446 55.960 57.345 0.103 0.000 1.225 202 W CB 1.849 31.400 29.460 0.151 0.000 1.396 202 W HN 0.423 nan 8.180 nan 0.000 0.499 203 K N 2.941 123.520 120.400 0.297 0.000 2.182 203 K HA 0.200 4.526 4.320 0.009 0.000 0.262 203 K C 0.254 176.949 176.600 0.157 0.000 0.957 203 K CA -0.600 55.798 56.287 0.184 0.000 0.842 203 K CB 0.942 33.512 32.500 0.117 0.000 1.099 203 K HN 0.290 nan 8.250 nan 0.000 0.438 204 N N 3.071 121.848 118.700 0.129 0.000 2.454 204 N HA -0.041 4.704 4.740 0.009 0.000 0.260 204 N C 0.023 175.575 175.510 0.069 0.000 1.218 204 N CA 0.630 53.736 53.050 0.093 0.000 0.904 204 N CB 0.847 39.382 38.487 0.080 0.000 1.065 204 N HN 0.573 nan 8.380 nan 0.000 0.462 205 K N 1.387 121.832 120.400 0.075 0.000 2.486 205 K HA -0.051 4.275 4.320 0.009 0.000 0.194 205 K C 0.180 176.866 176.600 0.143 0.000 1.033 205 K CA 0.120 56.468 56.287 0.100 0.000 1.004 205 K CB 0.039 32.604 32.500 0.108 0.000 0.798 205 K HN 0.404 nan 8.250 nan 0.000 0.495 206 N N 1.967 120.735 118.700 0.113 0.000 2.421 206 N HA -0.024 4.721 4.740 0.009 0.000 0.260 206 N C 0.351 175.795 175.510 -0.111 0.000 1.173 206 N CA 0.236 53.362 53.050 0.126 0.000 0.960 206 N CB 0.560 39.130 38.487 0.138 0.000 1.273 206 N HN -0.116 nan 8.380 nan 0.000 0.497 207 K N 3.115 123.198 120.400 -0.529 0.000 2.288 207 K HA -0.002 4.323 4.320 0.009 0.000 0.201 207 K C 1.529 177.801 176.600 -0.546 0.000 1.048 207 K CA 0.464 56.325 56.287 -0.710 0.000 0.956 207 K CB -0.003 31.778 32.500 -1.198 0.000 0.746 207 K HN 0.535 nan 8.250 nan 0.000 0.461 208 L N 0.405 121.385 121.223 -0.404 0.000 2.012 208 L HA -0.205 4.140 4.340 0.009 0.000 0.210 208 L C 2.402 179.291 176.870 0.032 0.000 1.073 208 L CA 0.806 55.625 54.840 -0.035 0.000 0.748 208 L CB -0.538 41.649 42.059 0.214 0.000 0.891 208 L HN 0.080 nan 8.230 nan 0.000 0.431 209 L N -0.454 120.779 121.223 0.017 0.000 2.005 209 L HA -0.051 4.294 4.340 0.009 0.000 0.207 209 L C 1.838 178.694 176.870 -0.023 0.000 1.072 209 L CA 1.597 56.450 54.840 0.021 0.000 0.744 209 L CB -0.529 41.553 42.059 0.038 0.000 0.895 209 L HN 0.408 nan 8.230 nan 0.000 0.433 213 Y N 2.982 123.261 120.300 -0.035 0.000 2.327 213 Y HA 0.472 5.027 4.550 0.008 0.000 0.325 213 Y C -2.178 173.672 175.900 -0.083 0.000 0.999 213 Y CA -2.566 55.543 58.100 0.015 0.000 1.195 213 Y CB 1.618 40.160 38.460 0.137 0.000 1.132 213 Y HN -0.196 nan 8.280 nan 0.000 0.455 214 P HA -0.121 nan 4.420 nan 0.000 0.222 214 P C 0.364 177.169 177.300 -0.826 0.000 1.147 214 P CA 1.524 64.225 63.100 -0.665 0.000 0.790 214 P CB 0.152 31.349 31.700 -0.839 0.000 0.780 215 Y N -1.169 118.710 120.300 -0.702 0.000 2.466 215 Y HA 0.223 4.779 4.550 0.011 0.000 0.272 215 Y C 1.462 177.191 175.900 -0.286 0.000 1.169 215 Y CA -0.389 57.385 58.100 -0.544 0.000 1.285 215 Y CB -0.636 37.433 38.460 -0.652 0.000 1.078 215 Y HN -0.150 nan 8.280 nan 0.000 0.523 216 S N 0.666 116.335 115.700 -0.051 0.000 2.549 216 S HA 0.094 4.569 4.470 0.009 0.000 0.283 216 S C 1.233 175.854 174.600 0.036 0.000 1.320 216 S CA 0.469 58.740 58.200 0.118 0.000 1.058 216 S CB 0.415 63.748 63.200 0.222 0.000 0.882 216 S HN 0.497 nan 8.310 nan 0.000 0.498 217 T N 1.181 115.765 114.554 0.049 0.000 3.091 217 T HA 0.599 4.954 4.350 0.009 0.000 0.277 217 T C 0.744 175.474 174.700 0.051 0.000 0.996 217 T CA 0.235 62.357 62.100 0.036 0.000 0.897 217 T CB 0.010 68.896 68.868 0.031 0.000 1.109 217 T HN 1.224 nan 8.240 nan 0.000 0.534 218 G N -0.868 107.984 108.800 0.086 0.000 2.340 218 G HA2 0.526 4.491 3.960 0.009 0.000 0.282 218 G HA3 0.526 4.491 3.960 0.009 0.000 0.282 218 G C -0.317 174.670 174.900 0.145 0.000 1.312 218 G CA -0.229 44.918 45.100 0.078 0.000 0.942 218 G HN 1.428 nan 8.290 nan 0.000 0.495 219 G N -1.246 107.631 108.800 0.128 0.000 2.352 219 G HA2 0.638 4.603 3.960 0.009 0.000 0.283 219 G HA3 0.638 4.603 3.960 0.009 0.000 0.283 219 G C -1.693 173.297 174.900 0.150 0.000 1.308 219 G CA 0.519 45.732 45.100 0.188 0.000 0.892 219 G HN 1.648 nan 8.290 nan 0.000 0.504 220 K N -0.075 120.427 120.400 0.169 0.000 2.550 220 K HA 0.710 5.036 4.320 0.009 0.000 0.252 220 K C 0.053 176.731 176.600 0.131 0.000 0.943 220 K CA 0.156 56.525 56.287 0.137 0.000 0.806 220 K CB 1.610 34.195 32.500 0.141 0.000 1.289 220 K HN 1.198 nan 8.250 nan 0.000 0.435 221 T N -0.227 114.399 114.554 0.120 0.000 2.927 221 T HA 0.895 5.251 4.350 0.009 0.000 0.281 221 T C 0.223 174.970 174.700 0.079 0.000 0.998 221 T CA -0.471 61.682 62.100 0.089 0.000 1.019 221 T CB 1.589 70.533 68.868 0.126 0.000 1.061 221 T HN 0.649 nan 8.240 nan 0.000 0.518 222 G N -0.300 108.539 108.800 0.065 0.000 2.720 222 G HA2 0.560 4.526 3.960 0.009 0.000 0.295 222 G HA3 0.560 4.526 3.960 0.009 0.000 0.295 222 G C -2.379 172.602 174.900 0.136 0.000 1.437 222 G CA -0.877 44.277 45.100 0.090 0.000 0.886 222 G HN 0.949 nan 8.290 nan 0.000 0.509 223 Y N 0.768 121.067 120.300 -0.002 0.000 2.436 223 Y HA 0.642 5.197 4.550 0.008 0.000 0.327 223 Y C -0.356 175.544 175.900 0.000 0.000 1.138 223 Y CA -0.320 57.775 58.100 -0.010 0.000 1.042 223 Y CB 2.075 40.523 38.460 -0.020 0.000 1.302 223 Y HN 0.972 nan 8.280 nan 0.000 0.439 224 T N 0.761 114.878 114.554 -0.729 0.000 2.901 224 T HA 0.554 4.909 4.350 0.009 0.000 0.293 224 T C 0.695 174.807 174.700 -0.980 0.000 1.084 224 T CA -0.188 61.539 62.100 -0.621 0.000 1.008 224 T CB 1.557 70.276 68.868 -0.248 0.000 1.170 224 T HN 0.830 nan 8.240 nan 0.000 0.509 225 K N 0.649 120.768 120.400 -0.468 0.000 2.113 225 K HA 0.063 4.388 4.320 0.009 0.000 0.208 225 K C 2.086 178.563 176.600 -0.203 0.000 1.047 225 K CA 2.086 58.228 56.287 -0.241 0.000 0.928 225 K CB -1.369 31.106 32.500 -0.043 0.000 0.716 225 K HN 0.699 nan 8.250 nan 0.000 0.446 226 L N -1.007 120.109 121.223 -0.179 0.000 2.202 226 L HA 0.139 4.484 4.340 0.009 0.000 0.205 226 L C 3.019 179.821 176.870 -0.114 0.000 1.083 226 L CA 0.811 55.587 54.840 -0.106 0.000 0.790 226 L CB -0.043 41.979 42.059 -0.060 0.000 0.942 226 L HN 0.409 nan 8.230 nan 0.000 0.452 227 A N -0.967 121.754 122.820 -0.165 0.000 2.021 227 A HA 0.009 4.334 4.320 0.009 0.000 0.216 227 A C 0.899 178.401 177.584 -0.137 0.000 1.163 227 A CA 0.318 52.283 52.037 -0.120 0.000 0.676 227 A CB 0.079 19.022 19.000 -0.095 0.000 0.818 227 A HN 0.249 nan 8.150 nan 0.000 0.453 228 K N -1.651 118.587 120.400 -0.270 0.000 1.595 228 K HA -0.195 4.131 4.320 0.009 0.000 0.597 228 K C -0.397 176.198 176.600 -0.010 0.000 1.876 228 K CA 1.204 57.401 56.287 -0.150 0.000 0.933 228 K CB -0.950 31.556 32.500 0.009 0.000 1.604 228 K HN 0.583 nan 8.250 nan 0.000 0.626 229 R N 1.634 122.221 120.500 0.145 0.000 2.340 229 R HA 0.337 4.682 4.340 0.009 0.000 0.300 229 R C 0.329 176.633 176.300 0.007 0.000 1.069 229 R CA 0.175 56.339 56.100 0.107 0.000 0.984 229 R CB 0.766 31.064 30.300 -0.003 0.000 1.003 229 R HN 0.726 nan 8.270 nan 0.000 0.459 230 T N 0.201 114.758 114.554 0.005 0.000 2.908 230 T HA 0.689 5.044 4.350 0.009 0.000 0.290 230 T C -0.874 173.818 174.700 -0.013 0.000 1.034 230 T CA -0.948 61.157 62.100 0.009 0.000 1.010 230 T CB 1.627 70.519 68.868 0.041 0.000 1.068 230 T HN 0.305 nan 8.240 nan 0.000 0.481 231 L N 1.832 123.069 121.223 0.024 0.000 2.588 231 L HA 0.671 5.017 4.340 0.009 0.000 0.263 231 L C -1.679 175.299 176.870 0.180 0.000 0.935 231 L CA -0.533 54.313 54.840 0.011 0.000 0.891 231 L CB 2.069 43.980 42.059 -0.247 0.000 1.318 231 L HN 0.737 nan 8.230 nan 0.000 0.409 232 V N 3.617 123.652 119.914 0.202 0.000 2.513 232 V HA 0.934 5.059 4.120 0.009 0.000 0.299 232 V C -0.068 176.229 176.094 0.338 0.000 1.035 232 V CA 0.111 62.580 62.300 0.281 0.000 0.889 232 V CB 1.730 33.679 31.823 0.210 0.000 0.988 232 V HN 0.956 nan 8.190 nan 0.000 0.440 233 S N 2.742 118.724 115.700 0.471 0.000 2.607 233 S HA 0.878 5.353 4.470 0.009 0.000 0.273 233 S C -0.611 174.309 174.600 0.534 0.000 1.148 233 S CA -0.298 58.195 58.200 0.488 0.000 0.833 233 S CB 2.454 66.004 63.200 0.584 0.000 1.130 233 S HN 0.989 nan 8.310 nan 0.000 0.470 234 T N -1.315 113.461 114.554 0.370 0.000 2.907 234 T HA 0.927 5.282 4.350 0.009 0.000 0.292 234 T C -0.410 174.264 174.700 -0.044 0.000 1.043 234 T CA -0.541 61.687 62.100 0.213 0.000 1.003 234 T CB 1.299 70.273 68.868 0.176 0.000 1.084 234 T HN 1.864 nan 8.240 nan 0.000 0.483 235 A N 1.066 123.743 122.820 -0.238 0.000 2.594 235 A HA 0.835 5.160 4.320 0.009 0.000 0.295 235 A C -0.776 176.828 177.584 0.033 0.000 1.071 235 A CA -0.895 50.997 52.037 -0.242 0.000 0.685 235 A CB 1.666 20.209 19.000 -0.761 0.000 1.285 235 A HN 0.939 nan 8.150 nan 0.000 0.405 236 S N 0.257 116.003 115.700 0.077 0.000 2.548 236 S HA 0.760 5.235 4.470 0.009 0.000 0.276 236 S C -0.893 173.566 174.600 -0.235 0.000 1.129 236 S CA -0.628 57.588 58.200 0.027 0.000 0.931 236 S CB 1.779 64.978 63.200 -0.002 0.000 1.068 236 S HN 0.774 nan 8.310 nan 0.000 0.480 237 K N 1.401 121.475 120.400 -0.543 0.000 2.557 237 K HA 0.297 4.623 4.320 0.009 0.000 0.257 237 K C -1.557 174.712 176.600 -0.552 0.000 0.933 237 K CA -0.457 55.322 56.287 -0.847 0.000 0.820 237 K CB 1.077 32.396 32.500 -1.968 0.000 1.330 237 K HN 0.565 nan 8.250 nan 0.000 0.432 238 D N 2.524 122.710 120.400 -0.356 0.000 2.751 238 D HA -0.188 4.457 4.640 0.009 0.000 0.233 238 D C 0.586 176.798 176.300 -0.146 0.000 1.149 238 D CA 2.052 55.917 54.000 -0.224 0.000 0.682 238 D CB -1.225 39.434 40.800 -0.234 0.000 1.068 238 D HN 1.090 nan 8.370 nan 0.000 0.429 239 G N -0.799 107.931 108.800 -0.118 0.000 2.148 239 G HA2 -0.325 3.640 3.960 0.009 0.000 0.254 239 G HA3 -0.325 3.640 3.960 0.009 0.000 0.254 239 G C 0.322 175.204 174.900 -0.030 0.000 0.981 239 G CA 0.356 45.417 45.100 -0.064 0.000 0.670 239 G HN 0.557 nan 8.290 nan 0.000 0.528 240 I N 1.192 121.756 120.570 -0.010 0.000 2.354 240 I HA 0.385 4.560 4.170 0.009 0.000 0.292 240 I C -0.892 175.317 176.117 0.153 0.000 0.989 240 I CA -0.822 60.536 61.300 0.097 0.000 1.188 240 I CB 1.519 39.663 38.000 0.239 0.000 1.342 240 I HN -0.088 nan 8.210 nan 0.000 0.457 241 D N 8.146 128.608 120.400 0.104 0.000 2.391 241 D HA 0.631 5.276 4.640 0.009 0.000 0.245 241 D C -0.559 175.796 176.300 0.091 0.000 1.069 241 D CA -0.205 53.854 54.000 0.098 0.000 0.831 241 D CB 2.584 43.416 40.800 0.053 0.000 1.204 241 D HN 0.253 nan 8.370 nan 0.000 0.503 242 L N 1.587 122.876 121.223 0.110 0.000 2.371 242 L HA 0.614 4.959 4.340 0.009 0.000 0.262 242 L C -0.449 176.560 176.870 0.233 0.000 1.006 242 L CA -0.972 53.951 54.840 0.139 0.000 0.818 242 L CB 2.367 44.528 42.059 0.169 0.000 1.354 242 L HN 0.167 nan 8.230 nan 0.000 0.415 243 I N 1.370 122.082 120.570 0.236 0.000 2.499 243 I HA 0.688 4.863 4.170 0.009 0.000 0.288 243 I C -0.495 175.720 176.117 0.163 0.000 1.048 243 I CA -0.386 61.054 61.300 0.233 0.000 1.062 243 I CB 2.137 40.205 38.000 0.114 0.000 1.238 243 I HN 0.645 nan 8.210 nan 0.000 0.426 244 A N 5.925 128.833 122.820 0.147 0.000 2.401 244 A HA 0.940 5.265 4.320 0.009 0.000 0.310 244 A C -1.203 176.316 177.584 -0.108 0.000 1.075 244 A CA -0.569 51.343 52.037 -0.210 0.000 0.746 244 A CB 1.834 20.328 19.000 -0.845 0.000 1.277 244 A HN 0.406 nan 8.150 nan 0.000 0.425 245 V N 1.349 121.168 119.914 -0.159 0.000 2.686 245 V HA 0.747 4.872 4.120 0.009 0.000 0.306 245 V C -0.181 175.903 176.094 -0.017 0.000 1.065 245 V CA -0.290 62.013 62.300 0.005 0.000 0.894 245 V CB 2.078 33.914 31.823 0.021 0.000 1.004 245 V HN 1.177 nan 8.190 nan 0.000 0.424 246 T N 2.006 116.645 114.554 0.142 0.000 2.861 246 T HA 0.839 5.194 4.350 0.009 0.000 0.287 246 T C -0.885 173.857 174.700 0.070 0.000 1.003 246 T CA -0.562 61.597 62.100 0.098 0.000 0.977 246 T CB 1.805 70.771 68.868 0.163 0.000 0.996 246 T HN 0.405 nan 8.240 nan 0.000 0.448 247 I N 2.836 123.425 120.570 0.031 0.000 2.439 247 I HA 0.441 4.616 4.170 0.009 0.000 0.285 247 I C -0.180 175.941 176.117 0.007 0.000 1.021 247 I CA -0.704 60.609 61.300 0.022 0.000 1.091 247 I CB 1.539 39.550 38.000 0.020 0.000 1.242 247 I HN 0.874 nan 8.210 nan 0.000 0.439 248 N N 4.632 123.334 118.700 0.003 0.000 2.471 248 N HA -0.191 4.555 4.740 0.009 0.000 0.286 248 N C -1.411 174.096 175.510 -0.005 0.000 1.327 248 N CA 0.681 53.730 53.050 -0.002 0.000 0.657 248 N CB -0.376 38.108 38.487 -0.005 0.000 0.901 248 N HN 0.759 nan 8.380 nan 0.000 0.531 249 D N 3.183 123.573 120.400 -0.017 0.000 2.613 249 D HA 0.354 4.999 4.640 0.009 0.000 0.230 249 D C -2.191 174.071 176.300 -0.063 0.000 1.365 249 D CA -1.229 52.752 54.000 -0.031 0.000 0.976 249 D CB 1.426 42.209 40.800 -0.028 0.000 1.415 249 D HN 0.187 nan 8.370 nan 0.000 0.589 250 P HA 0.105 nan 4.420 nan 0.000 0.245 250 P C 0.240 177.496 177.300 -0.073 0.000 1.212 250 P CA 0.253 63.321 63.100 -0.054 0.000 0.774 250 P CB 0.371 32.059 31.700 -0.019 0.000 0.999 251 N N 0.640 119.298 118.700 -0.070 0.000 2.497 251 N HA 0.001 4.746 4.740 0.009 0.000 0.284 251 N C 0.659 176.128 175.510 -0.068 0.000 1.459 251 N CA -0.066 52.954 53.050 -0.050 0.000 0.899 251 N CB -0.030 38.452 38.487 -0.008 0.000 1.316 251 N HN -0.125 nan 8.380 nan 0.000 0.500 252 D N -0.683 119.601 120.400 -0.192 0.000 2.097 252 D HA -0.192 4.453 4.640 0.009 0.000 0.195 252 D C 1.581 177.808 176.300 -0.122 0.000 0.989 252 D CA 1.202 55.081 54.000 -0.203 0.000 0.827 252 D CB -0.719 39.865 40.800 -0.360 0.000 0.966 252 D HN 0.417 nan 8.370 nan 0.000 0.456 253 W N 0.963 122.230 121.300 -0.055 0.000 2.335 253 W HA -0.081 4.583 4.660 0.008 0.000 0.311 253 W C 2.216 178.728 176.519 -0.012 0.000 1.213 253 W CA 0.776 58.089 57.345 -0.054 0.000 1.274 253 W CB -0.584 28.863 29.460 -0.022 0.000 1.148 253 W HN 0.002 nan 8.180 nan 0.000 0.498 254 D N 0.171 120.708 120.400 0.228 0.000 2.117 254 D HA -0.183 4.462 4.640 0.009 0.000 0.198 254 D C 1.601 177.940 176.300 0.065 0.000 0.982 254 D CA 1.620 55.697 54.000 0.128 0.000 0.828 254 D CB -0.176 40.685 40.800 0.101 0.000 0.967 254 D HN -0.090 nan 8.370 nan 0.000 0.464 255 D N -0.583 119.851 120.400 0.057 0.000 2.144 255 D HA -0.096 4.550 4.640 0.009 0.000 0.199 255 D C 0.752 177.023 176.300 -0.049 0.000 0.984 255 D CA 0.743 54.743 54.000 0.000 0.000 0.834 255 D CB -0.257 40.551 40.800 0.013 0.000 0.955 255 D HN 0.470 nan 8.370 nan 0.000 0.465 261 N N 0.613 119.459 118.700 0.243 0.000 2.104 261 N HA -0.198 4.547 4.740 0.009 0.000 0.190 261 N C 1.695 177.346 175.510 0.235 0.000 1.024 261 N CA 1.851 55.093 53.050 0.319 0.000 0.853 261 N CB -0.677 37.996 38.487 0.309 0.000 1.008 261 N HN 0.431 nan 8.380 nan 0.000 0.424 262 Y N 1.599 121.955 120.300 0.092 0.000 2.128 262 Y HA -0.208 4.347 4.550 0.007 0.000 0.284 262 Y C 2.240 178.307 175.900 0.279 0.000 1.154 262 Y CA 1.399 59.608 58.100 0.181 0.000 1.149 262 Y CB -0.334 38.151 38.460 0.042 0.000 0.976 262 Y HN -0.175 nan 8.280 nan 0.000 0.505 263 V N -0.409 119.648 119.914 0.237 0.000 2.358 263 V HA -0.282 3.843 4.120 0.009 0.000 0.246 263 V C 2.114 178.310 176.094 0.170 0.000 1.047 263 V CA 1.875 64.256 62.300 0.134 0.000 1.035 263 V CB -0.924 30.783 31.823 -0.194 0.000 0.658 263 V HN 0.325 nan 8.190 nan 0.000 0.452 264 F N 0.746 120.773 119.950 0.129 0.000 2.216 264 F HA -0.123 4.408 4.527 0.007 0.000 0.300 264 F C 2.430 178.214 175.800 -0.026 0.000 1.085 264 F CA 1.657 59.672 58.000 0.025 0.000 1.326 264 F CB -0.717 38.254 39.000 -0.049 0.000 1.027 264 F HN 0.247 nan 8.300 nan 0.000 0.497 265 E N -0.698 119.564 120.200 0.104 0.000 2.158 265 E HA -0.135 4.220 4.350 0.009 0.000 0.191 265 E C 1.474 177.859 176.600 -0.359 0.000 0.982 265 E CA 1.456 57.757 56.400 -0.166 0.000 0.823 265 E CB -0.248 29.268 29.700 -0.307 0.000 0.766 265 E HN 0.499 nan 8.360 nan 0.000 0.468 266 H N -2.225 116.810 119.070 -0.058 0.000 2.740 266 H HA 0.266 4.825 4.556 0.005 0.000 0.265 266 H C -0.543 174.713 175.328 -0.119 0.000 0.978 266 H CA 0.105 56.068 56.048 -0.142 0.000 1.198 266 H CB 0.413 29.962 29.762 -0.354 0.000 1.467 266 H HN 0.014 nan 8.280 nan 0.000 0.511 267 Y N 0.306 120.647 120.300 0.069 0.000 2.562 267 Y HA 0.515 5.075 4.550 0.017 0.000 0.343 267 Y C -0.221 175.687 175.900 0.013 0.000 1.025 267 Y CA -1.095 57.053 58.100 0.080 0.000 1.082 267 Y CB 1.708 40.220 38.460 0.088 0.000 1.264 267 Y HN -0.051 nan 8.280 nan 0.000 0.478 268 Q N -0.055 119.807 119.800 0.104 0.000 2.421 268 Q HA 0.471 4.816 4.340 0.009 0.000 0.280 268 Q C -1.333 174.520 176.000 -0.244 0.000 1.085 268 Q CA -1.043 54.645 55.803 -0.192 0.000 0.807 268 Q CB 2.613 31.003 28.738 -0.580 0.000 1.405 268 Q HN 0.594 nan 8.270 nan 0.000 0.419 269 T N 1.993 116.406 114.554 -0.235 0.000 2.749 269 T HA 0.355 4.710 4.350 0.009 0.000 0.295 269 T C -1.107 173.434 174.700 -0.264 0.000 0.936 269 T CA 0.068 62.088 62.100 -0.134 0.000 1.060 269 T CB -0.020 68.814 68.868 -0.058 0.000 0.904 269 T HN 0.219 nan 8.240 nan 0.000 0.500 270 Y N 1.928 122.265 120.300 0.061 0.000 2.377 270 Y HA 0.466 5.023 4.550 0.012 0.000 0.339 270 Y C 0.077 176.016 175.900 0.065 0.000 1.011 270 Y CA -1.373 56.759 58.100 0.053 0.000 1.093 270 Y CB 1.170 39.658 38.460 0.048 0.000 1.201 270 Y HN 0.425 nan 8.280 nan 0.000 0.455 271 L N 4.966 126.306 121.223 0.197 0.000 2.433 271 L HA 0.243 4.588 4.340 0.009 0.000 0.284 271 L C 0.228 177.185 176.870 0.145 0.000 1.120 271 L CA 0.817 55.743 54.840 0.144 0.000 0.879 271 L CB -0.525 41.592 42.059 0.097 0.000 1.232 271 L HN 0.775 nan 8.230 nan 0.000 0.454 272 I N 3.690 124.341 120.570 0.135 0.000 2.339 272 I HA 0.109 4.285 4.170 0.009 0.000 0.245 272 I C 0.851 177.009 176.117 0.068 0.000 1.096 272 I CA 0.783 62.137 61.300 0.089 0.000 1.408 272 I CB -0.037 38.008 38.000 0.075 0.000 1.092 272 I HN 0.716 nan 8.210 nan 0.000 0.423 273 A N 0.894 123.758 122.820 0.074 0.000 2.402 273 A HA 0.456 4.782 4.320 0.009 0.000 0.291 273 A C -0.346 177.282 177.584 0.074 0.000 1.051 273 A CA -0.735 51.341 52.037 0.066 0.000 0.716 273 A CB 0.904 19.939 19.000 0.058 0.000 1.223 273 A HN -0.030 nan 8.150 nan 0.000 0.425 278 I N 5.480 126.114 120.570 0.107 0.000 2.371 278 I HA 0.312 4.488 4.170 0.009 0.000 0.282 278 I C -1.559 174.603 176.117 0.074 0.000 1.031 278 I CA -2.120 59.231 61.300 0.086 0.000 1.180 278 I CB 1.712 39.762 38.000 0.083 0.000 1.336 278 I HN 0.313 nan 8.210 nan 0.000 0.467 279 P HA -0.197 nan 4.420 nan 0.000 0.218 279 P C 1.288 178.619 177.300 0.052 0.000 1.148 279 P CA 1.248 64.379 63.100 0.051 0.000 0.822 279 P CB 0.070 31.796 31.700 0.042 0.000 0.784 280 K N -0.175 120.255 120.400 0.051 0.000 2.486 280 K HA 0.011 4.336 4.320 0.009 0.000 0.194 280 K C 1.327 177.965 176.600 0.065 0.000 1.033 280 K CA 0.799 57.116 56.287 0.049 0.000 1.004 280 K CB -0.607 31.916 32.500 0.039 0.000 0.798 280 K HN 0.175 nan 8.250 nan 0.000 0.495 281 L N 1.449 122.721 121.223 0.083 0.000 2.628 281 L HA 0.160 4.505 4.340 0.009 0.000 0.229 281 L C 0.671 177.607 176.870 0.111 0.000 1.137 281 L CA -0.431 54.480 54.840 0.118 0.000 0.909 281 L CB -0.041 42.113 42.059 0.159 0.000 1.137 281 L HN 0.166 nan 8.230 nan 0.000 0.470 282 K N 0.957 121.404 120.400 0.080 0.000 2.524 282 K HA 0.101 4.426 4.320 0.009 0.000 0.279 282 K C 1.241 177.878 176.600 0.061 0.000 0.993 282 K CA 1.070 57.395 56.287 0.063 0.000 1.030 282 K CB 0.335 32.864 32.500 0.047 0.000 0.891 282 K HN 0.199 nan 8.250 nan 0.000 0.488 283 G N 2.173 111.004 108.800 0.051 0.000 2.205 283 G HA2 -0.316 3.649 3.960 0.009 0.000 0.261 283 G HA3 -0.316 3.649 3.960 0.009 0.000 0.261 283 G C 0.236 175.171 174.900 0.058 0.000 0.980 283 G CA 0.716 45.843 45.100 0.045 0.000 0.632 283 G HN 0.935 nan 8.290 nan 0.000 0.533 284 T N -2.970 111.636 114.554 0.086 0.000 2.884 284 T HA 0.633 4.989 4.350 0.009 0.000 0.277 284 T C 1.160 175.926 174.700 0.109 0.000 0.976 284 T CA 0.178 62.350 62.100 0.119 0.000 0.956 284 T CB 1.378 70.353 68.868 0.179 0.000 1.113 284 T HN 0.668 nan 8.240 nan 0.000 0.554 285 F N 0.531 120.435 119.950 -0.077 0.000 2.120 285 F HA -0.049 4.482 4.527 0.008 0.000 0.300 285 F C 1.054 176.757 175.800 -0.160 0.000 1.095 285 F CA 1.169 59.042 58.000 -0.213 0.000 1.249 285 F CB -0.405 38.312 39.000 -0.472 0.000 0.995 285 F HN 0.599 nan 8.300 nan 0.000 0.480 286 Y N 0.434 120.934 120.300 0.333 0.000 2.775 286 Y HA 0.154 4.709 4.550 0.009 0.000 0.349 286 Y C 1.701 177.690 175.900 0.149 0.000 1.094 286 Y CA -0.050 58.230 58.100 0.299 0.000 1.467 286 Y CB -1.104 37.554 38.460 0.330 0.000 1.272 286 Y HN 0.247 nan 8.280 nan 0.000 0.515 287 E N 0.301 120.598 120.200 0.161 0.000 2.001 287 E HA -0.157 4.198 4.350 0.009 0.000 0.193 287 E C 1.563 178.215 176.600 0.087 0.000 0.994 287 E CA 1.916 58.380 56.400 0.108 0.000 0.815 287 E CB 0.079 29.809 29.700 0.049 0.000 0.770 287 E HN 0.334 nan 8.360 nan 0.000 0.453 288 S N -0.525 115.195 115.700 0.034 0.000 2.470 288 S HA 0.030 4.505 4.470 0.009 0.000 0.222 288 S C 2.024 176.627 174.600 0.005 0.000 1.024 288 S CA 0.866 59.072 58.200 0.011 0.000 0.931 288 S CB 0.253 63.437 63.200 -0.028 0.000 0.791 288 S HN 0.376 nan 8.310 nan 0.000 0.513 289 K N 1.529 121.911 120.400 -0.029 0.000 2.228 289 K HA 0.503 4.828 4.320 0.009 0.000 0.202 289 K C 0.895 177.484 176.600 -0.019 0.000 1.051 289 K CA 1.004 57.175 56.287 -0.193 0.000 0.960 289 K CB -0.688 31.496 32.500 -0.527 0.000 0.743 289 K HN 0.486 nan 8.250 nan 0.000 0.458 290 A N 0.383 123.331 122.820 0.213 0.000 2.316 290 A HA 0.763 5.088 4.320 0.009 0.000 0.284 290 A C -0.169 177.625 177.584 0.351 0.000 1.115 290 A CA -0.380 51.825 52.037 0.279 0.000 0.812 290 A CB -0.065 19.101 19.000 0.277 0.000 1.064 290 A HN 1.065 nan 8.150 nan 0.000 0.489 291 F N -0.284 119.729 119.950 0.104 0.000 2.703 291 F HA 0.615 5.147 4.527 0.008 0.000 0.308 291 F C -0.838 175.042 175.800 0.132 0.000 1.126 291 F CA -1.481 56.577 58.000 0.096 0.000 0.959 291 F CB 0.560 39.606 39.000 0.076 0.000 1.297 291 F HN 0.681 nan 8.300 nan 0.000 0.441 292 I N -0.096 120.609 120.570 0.226 0.000 2.566 292 I HA 0.796 4.971 4.170 0.009 0.000 0.303 292 I C 0.824 177.140 176.117 0.332 0.000 0.983 292 I CA -0.551 60.852 61.300 0.171 0.000 1.235 292 I CB 1.545 39.606 38.000 0.101 0.000 1.386 292 I HN 1.003 nan 8.210 nan 0.000 0.494 293 K N 3.407 123.995 120.400 0.314 0.000 2.305 293 K HA 0.194 4.519 4.320 0.009 0.000 0.199 293 K C 1.098 177.818 176.600 0.200 0.000 1.047 293 K CA 0.815 57.293 56.287 0.319 0.000 0.976 293 K CB -0.095 32.586 32.500 0.302 0.000 0.765 293 K HN 0.763 nan 8.250 nan 0.000 0.474 294 R N -0.075 120.521 120.500 0.160 0.000 2.817 294 R HA 0.364 4.709 4.340 0.009 0.000 0.268 294 R C -1.833 174.529 176.300 0.104 0.000 1.027 294 R CA -1.096 55.073 56.100 0.116 0.000 0.928 294 R CB 1.133 31.494 30.300 0.101 0.000 1.228 294 R HN 0.185 nan 8.270 nan 0.000 0.469 295 D N 1.052 121.504 120.400 0.088 0.000 2.414 295 D HA 0.174 4.819 4.640 0.009 0.000 0.242 295 D C -0.170 176.186 176.300 0.094 0.000 1.129 295 D CA 0.488 54.539 54.000 0.085 0.000 0.885 295 D CB 0.507 41.351 40.800 0.074 0.000 1.198 295 D HN 0.231 nan 8.370 nan 0.000 0.437 296 I N 2.642 123.271 120.570 0.097 0.000 2.359 296 I HA 0.151 4.326 4.170 0.009 0.000 0.284 296 I C 0.548 176.748 176.117 0.137 0.000 1.018 296 I CA -0.457 60.911 61.300 0.114 0.000 1.173 296 I CB 0.515 38.570 38.000 0.091 0.000 1.326 296 I HN 0.255 nan 8.210 nan 0.000 0.462 297 T N 2.899 117.552 114.554 0.164 0.000 2.940 297 T HA 0.734 5.089 4.350 0.009 0.000 0.288 297 T C -0.995 173.885 174.700 0.301 0.000 1.033 297 T CA -0.800 61.414 62.100 0.191 0.000 1.033 297 T CB 2.675 71.619 68.868 0.126 0.000 1.079 297 T HN 0.378 nan 8.240 nan 0.000 0.496 298 Y N 0.036 120.405 120.300 0.114 0.000 2.558 298 Y HA 0.533 5.087 4.550 0.007 0.000 0.333 298 Y C -1.797 174.193 175.900 0.149 0.000 1.125 298 Y CA -1.459 56.709 58.100 0.113 0.000 1.039 298 Y CB 1.760 40.275 38.460 0.092 0.000 1.331 298 Y HN 0.884 nan 8.280 nan 0.000 0.456 299 L N 5.788 126.927 121.223 -0.140 0.000 2.265 299 L HA 0.737 5.082 4.340 0.009 0.000 0.288 299 L C -1.705 175.294 176.870 0.215 0.000 1.058 299 L CA 0.075 54.932 54.840 0.029 0.000 0.809 299 L CB 0.126 42.126 42.059 -0.098 0.000 1.179 299 L HN 0.565 nan 8.230 nan 0.000 0.429 300 L N 3.165 124.616 121.223 0.381 0.000 2.465 300 L HA 0.546 4.892 4.340 0.009 0.000 0.257 300 L C 0.078 177.045 176.870 0.162 0.000 0.988 300 L CA -0.824 54.174 54.840 0.263 0.000 0.827 300 L CB 2.503 44.611 42.059 0.081 0.000 1.397 300 L HN 0.642 nan 8.230 nan 0.000 0.410 301 T N -3.476 110.963 114.554 -0.192 0.000 2.788 301 T HA 0.207 4.562 4.350 0.009 0.000 0.287 301 T C 0.806 175.468 174.700 -0.063 0.000 1.007 301 T CA -0.464 61.473 62.100 -0.272 0.000 1.005 301 T CB 1.087 69.721 68.868 -0.391 0.000 1.012 301 T HN 0.686 nan 8.240 nan 0.000 0.530 302 E N 0.167 120.352 120.200 -0.026 0.000 2.058 302 E HA -0.206 4.149 4.350 0.009 0.000 0.194 302 E C 2.056 178.617 176.600 -0.065 0.000 0.997 302 E CA 1.529 57.920 56.400 -0.014 0.000 0.801 302 E CB -0.111 29.598 29.700 0.014 0.000 0.746 302 E HN 0.908 nan 8.360 nan 0.000 0.450 303 E N 1.106 121.276 120.200 -0.049 0.000 2.077 303 E HA -0.232 4.124 4.350 0.009 0.000 0.193 303 E C 1.822 178.403 176.600 -0.032 0.000 0.989 303 E CA 1.225 57.608 56.400 -0.029 0.000 0.800 303 E CB 0.109 29.806 29.700 -0.004 0.000 0.746 303 E HN 0.252 nan 8.360 nan 0.000 0.452 304 E N 0.166 120.331 120.200 -0.059 0.000 2.077 304 E HA -0.221 4.134 4.350 0.009 0.000 0.193 304 E C 2.039 178.526 176.600 -0.189 0.000 0.989 304 E CA 1.120 57.466 56.400 -0.090 0.000 0.800 304 E CB -0.028 29.538 29.700 -0.222 0.000 0.746 304 E HN -0.008 nan 8.360 nan 0.000 0.452 305 K N 1.694 121.937 120.400 -0.263 0.000 2.063 305 K HA -0.198 4.127 4.320 0.009 0.000 0.208 305 K C 1.637 178.100 176.600 -0.228 0.000 1.048 305 K CA 1.606 57.657 56.287 -0.392 0.000 0.928 305 K CB -0.100 31.965 32.500 -0.725 0.000 0.713 305 K HN 0.111 nan 8.250 nan 0.000 0.442 306 E N -0.228 119.886 120.200 -0.143 0.000 2.204 306 E HA -0.130 4.225 4.350 0.009 0.000 0.195 306 E C 0.939 177.518 176.600 -0.034 0.000 0.990 306 E CA 0.901 57.256 56.400 -0.075 0.000 0.821 306 E CB -0.089 29.586 29.700 -0.042 0.000 0.750 306 E HN 0.345 nan 8.360 nan 0.000 0.477 307 N N 0.414 119.110 118.700 -0.007 0.000 2.280 307 N HA 0.033 4.779 4.740 0.009 0.000 0.192 307 N C -0.347 175.213 175.510 0.083 0.000 1.109 307 N CA 0.093 53.175 53.050 0.053 0.000 0.855 307 N CB 0.816 39.369 38.487 0.110 0.000 0.974 307 N HN -0.082 nan 8.380 nan 0.000 0.482 308 V N 1.598 121.529 119.914 0.029 0.000 2.585 308 V HA 0.001 4.126 4.120 0.009 0.000 0.296 308 V C 0.525 176.633 176.094 0.024 0.000 1.035 308 V CA 0.149 62.471 62.300 0.037 0.000 1.084 308 V CB 0.622 32.418 31.823 -0.045 0.000 0.953 308 V HN -0.079 nan 8.190 nan 0.000 0.483 309 K N 5.300 125.722 120.400 0.037 0.000 2.376 309 K HA 0.608 4.934 4.320 0.009 0.000 0.257 309 K C -0.608 175.998 176.600 0.010 0.000 0.939 309 K CA -0.465 55.832 56.287 0.017 0.000 0.809 309 K CB 2.042 34.551 32.500 0.015 0.000 1.121 309 K HN 0.587 nan 8.250 nan 0.000 0.425 310 I N 3.596 124.170 120.570 0.005 0.000 2.307 310 I HA 0.285 4.460 4.170 0.009 0.000 0.287 310 I C -0.209 175.908 176.117 -0.001 0.000 1.054 310 I CA -0.591 60.711 61.300 0.003 0.000 1.218 310 I CB 0.784 38.788 38.000 0.008 0.000 1.398 310 I HN 0.490 nan 8.210 nan 0.000 0.475 311 N N 4.726 123.421 118.700 -0.008 0.000 2.430 311 N HA 0.489 5.234 4.740 0.009 0.000 0.292 311 N C -0.354 175.143 175.510 -0.022 0.000 1.051 311 N CA -0.339 52.702 53.050 -0.013 0.000 0.917 311 N CB 2.090 40.566 38.487 -0.018 0.000 1.164 311 N HN 0.524 nan 8.380 nan 0.000 0.484 312 T N -1.961 112.579 114.554 -0.023 0.000 2.893 312 T HA 0.672 5.027 4.350 0.009 0.000 0.293 312 T C -0.569 174.103 174.700 -0.047 0.000 1.027 312 T CA -0.720 61.356 62.100 -0.040 0.000 0.988 312 T CB 1.409 70.256 68.868 -0.034 0.000 1.043 312 T HN 0.246 nan 8.240 nan 0.000 0.461 313 T N 3.082 117.593 114.554 -0.071 0.000 2.848 313 T HA 0.728 5.084 4.350 0.009 0.000 0.285 313 T C -0.712 173.915 174.700 -0.123 0.000 0.995 313 T CA -0.600 61.456 62.100 -0.074 0.000 0.970 313 T CB 1.158 69.987 68.868 -0.065 0.000 0.976 313 T HN 0.569 nan 8.240 nan 0.000 0.441 333 G N -1.530 107.133 108.800 -0.228 0.000 2.498 333 G HA2 0.630 4.596 3.960 0.009 0.000 0.181 333 G HA3 0.630 4.596 3.960 0.009 0.000 0.181 333 G C -0.786 173.993 174.900 -0.202 0.000 1.169 333 G CA 0.798 45.776 45.100 -0.204 0.000 0.992 333 G HN 1.377 nan 8.290 nan 0.000 0.490 340 N N 0.784 119.483 118.700 -0.002 0.000 1.149 340 N HA -0.381 4.364 4.740 0.009 0.000 0.118 340 N C 1.050 176.472 175.510 -0.145 0.000 0.756 340 N CA 2.205 55.214 53.050 -0.069 0.000 0.861 340 N CB -1.352 37.103 38.487 -0.053 0.000 1.099 340 N HN 1.092 nan 8.380 nan 0.000 0.597 341 D N 0.284 120.583 120.400 -0.167 0.000 2.219 341 D HA 0.385 5.031 4.640 0.009 0.000 0.205 341 D C 1.013 177.182 176.300 -0.219 0.000 0.970 341 D CA 1.702 55.609 54.000 -0.154 0.000 0.851 341 D CB -0.278 40.453 40.800 -0.115 0.000 0.943 341 D HN 0.835 nan 8.370 nan 0.000 0.488 342 A N -0.330 122.248 122.820 -0.404 0.000 2.340 342 A HA 0.568 4.893 4.320 0.009 0.000 0.268 342 A C 0.444 177.808 177.584 -0.366 0.000 1.100 342 A CA -0.028 51.736 52.037 -0.454 0.000 0.803 342 A CB 0.750 19.295 19.000 -0.758 0.000 1.043 342 A HN 0.218 nan 8.150 nan 0.000 0.488 343 T N 2.616 117.058 114.554 -0.187 0.000 2.767 343 T HA 0.416 4.771 4.350 0.009 0.000 0.284 343 T C 1.159 175.817 174.700 -0.070 0.000 0.973 343 T CA -0.156 61.884 62.100 -0.100 0.000 0.996 343 T CB 0.898 69.733 68.868 -0.056 0.000 0.927 343 T HN 0.465 nan 8.240 nan 0.000 0.456 344 I N 1.458 121.962 120.570 -0.110 0.000 2.385 344 I HA 0.286 4.461 4.170 0.009 0.000 0.244 344 I C 1.247 177.292 176.117 -0.120 0.000 1.089 344 I CA 0.460 61.572 61.300 -0.314 0.000 1.410 344 I CB 0.107 37.814 38.000 -0.489 0.000 1.117 344 I HN 0.630 nan 8.210 nan 0.000 0.429 345 A N 0.101 122.886 122.820 -0.060 0.000 2.569 345 A HA 0.842 5.167 4.320 0.009 0.000 0.290 345 A C -0.760 176.818 177.584 -0.011 0.000 1.136 345 A CA -0.181 51.853 52.037 -0.004 0.000 0.710 345 A CB 1.351 20.359 19.000 0.015 0.000 1.303 345 A HN -0.008 nan 8.150 nan 0.000 0.413 346 K N 0.240 120.639 120.400 -0.002 0.000 2.897 346 K HA 0.606 4.931 4.320 0.009 0.000 0.243 346 K C -0.700 175.886 176.600 -0.022 0.000 1.189 346 K CA 0.090 56.366 56.287 -0.018 0.000 1.032 346 K CB 0.205 32.694 32.500 -0.019 0.000 1.302 346 K HN 2.239 nan 8.250 nan 0.000 0.568 347 V N -0.876 119.019 119.914 -0.033 0.000 2.732 347 V HA 0.902 5.027 4.120 0.009 0.000 0.310 347 V C -2.467 173.552 176.094 -0.125 0.000 1.053 347 V CA -2.326 59.946 62.300 -0.048 0.000 0.957 347 V CB 1.482 33.298 31.823 -0.011 0.000 1.018 347 V HN 0.537 nan 8.190 nan 0.000 0.452 348 P HA 0.474 nan 4.420 nan 0.000 0.278 348 P C -0.670 176.314 177.300 -0.527 0.000 1.238 348 P CA -0.221 62.645 63.100 -0.390 0.000 0.794 348 P CB 1.006 32.387 31.700 -0.531 0.000 0.955 349 I N 2.897 123.193 120.570 -0.456 0.000 2.331 349 I HA 0.215 4.391 4.170 0.009 0.000 0.292 349 I C 0.030 175.841 176.117 -0.511 0.000 0.998 349 I CA -0.682 60.379 61.300 -0.398 0.000 1.267 349 I CB 0.317 38.166 38.000 -0.252 0.000 1.386 349 I HN 0.266 nan 8.210 nan 0.000 0.476 350 Y N 5.246 125.267 120.300 -0.465 0.000 2.387 350 Y HA 0.364 4.919 4.550 0.009 0.000 0.330 350 Y C -0.355 175.251 175.900 -0.491 0.000 1.133 350 Y CA -0.439 57.309 58.100 -0.586 0.000 1.152 350 Y CB 1.171 39.036 38.460 -0.991 0.000 1.215 350 Y HN 0.357 nan 8.280 nan 0.000 0.466 351 Y N 1.919 122.192 120.300 -0.044 0.000 2.342 351 Y HA 0.298 4.853 4.550 0.008 0.000 0.334 351 Y C 0.336 176.415 175.900 0.300 0.000 1.067 351 Y CA -0.943 57.247 58.100 0.151 0.000 1.128 351 Y CB 0.959 39.536 38.460 0.195 0.000 1.200 351 Y HN 0.706 nan 8.280 nan 0.000 0.464 352 E N 0.000 120.227 120.200 0.044 0.000 2.725 352 E HA 0.000 4.355 4.350 0.009 0.000 0.291 352 E CA 0.000 56.506 56.400 0.177 0.000 0.976 352 E CB 0.000 29.707 29.700 0.011 0.000 0.812 352 E HN 0.000 nan 8.360 nan 0.000 0.440