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 1vlh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAVYPGSFD PITLGHVDII KRALSIFDEL VVLVTENPRK KCMFTLEERK DATA SEQUENCE KLIEEVLSDL DGVKVDVHHG LLVDYLKKHG IKVLVRGLRA VTDYEYELQM DATA SEQUENCE ALANKKLYSD LETVFLIASE KFSFISSSLV KEVALYGGDV TEWVPPEVAR DATA SEQUENCE ALNEKLKE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.408 176.300 0.181 0.000 1.140 1 M CA 0.000 55.393 55.300 0.156 0.000 0.988 1 M CB 0.000 32.745 32.600 0.241 0.000 1.302 2 K N 2.061 122.516 120.400 0.092 0.000 2.130 2 K HA 0.874 5.195 4.320 0.001 0.000 0.268 2 K C -1.109 175.422 176.600 -0.114 0.000 0.983 2 K CA -0.250 56.049 56.287 0.020 0.000 0.893 2 K CB 1.848 34.355 32.500 0.011 0.000 1.066 2 K HN 0.638 nan 8.250 nan 0.000 0.450 3 A N 2.065 124.759 122.820 -0.209 0.000 2.556 3 A HA 0.614 4.935 4.320 0.001 0.000 0.294 3 A C -1.403 176.072 177.584 -0.181 0.000 1.091 3 A CA -0.688 51.117 52.037 -0.386 0.000 0.704 3 A CB 1.593 19.997 19.000 -0.994 0.000 1.300 3 A HN 0.420 nan 8.150 nan 0.000 0.406 4 V N 1.424 121.256 119.914 -0.137 0.000 2.513 4 V HA 0.389 4.509 4.120 0.001 0.000 0.299 4 V C -1.291 174.811 176.094 0.013 0.000 1.035 4 V CA -0.341 61.932 62.300 -0.044 0.000 0.889 4 V CB 1.559 33.374 31.823 -0.012 0.000 0.988 4 V HN 0.784 nan 8.190 nan 0.000 0.440 5 Y N 8.630 128.876 120.300 -0.091 0.000 2.587 5 Y HA 0.583 5.134 4.550 0.001 0.000 0.328 5 Y C -2.605 173.342 175.900 0.079 0.000 0.980 5 Y CA -3.431 54.657 58.100 -0.020 0.000 1.272 5 Y CB 1.392 39.857 38.460 0.008 0.000 1.094 5 Y HN 0.433 nan 8.280 nan 0.000 0.503 6 P HA 0.667 nan 4.420 nan 0.000 0.290 6 P C -0.477 176.606 177.300 -0.362 0.000 1.275 6 P CA -0.131 62.890 63.100 -0.131 0.000 0.841 6 P CB 2.606 34.242 31.700 -0.108 0.000 1.042 7 G N 0.012 108.532 108.800 -0.467 0.000 2.368 7 G HA2 0.252 4.213 3.960 0.001 0.000 0.293 7 G HA3 0.252 4.213 3.960 0.001 0.000 0.293 7 G C 0.375 174.774 174.900 -0.835 0.000 1.467 7 G CA -0.366 44.120 45.100 -1.024 0.000 0.804 7 G HN 0.216 nan 8.290 nan 0.000 0.535 8 S N -0.616 114.669 115.700 -0.692 0.000 2.383 8 S HA 0.051 4.522 4.470 0.001 0.000 0.227 8 S C 0.891 175.334 174.600 -0.261 0.000 1.026 8 S CA 1.104 59.104 58.200 -0.333 0.000 0.981 8 S CB -0.465 62.617 63.200 -0.196 0.000 0.818 8 S HN 1.003 nan 8.310 nan 0.000 0.472 9 F N 1.487 121.294 119.950 -0.239 0.000 2.829 9 F HA -0.185 4.343 4.527 0.001 0.000 0.237 9 F C 0.159 175.909 175.800 -0.083 0.000 1.017 9 F CA 0.252 58.115 58.000 -0.228 0.000 0.882 9 F CB -1.899 36.925 39.000 -0.293 0.000 0.795 9 F HN 0.143 nan 8.300 nan 0.000 0.848 10 D N 1.064 121.522 120.400 0.096 0.000 2.607 10 D HA 0.313 4.953 4.640 0.001 0.000 0.318 10 D C -2.429 174.004 176.300 0.221 0.000 1.212 10 D CA -1.654 52.441 54.000 0.158 0.000 0.861 10 D CB 1.083 41.966 40.800 0.138 0.000 1.064 10 D HN 0.085 nan 8.370 nan 0.000 0.500 11 P HA 0.346 nan 4.420 nan 0.000 0.289 11 P C 0.066 177.463 177.300 0.163 0.000 1.300 11 P CA -0.876 62.236 63.100 0.021 0.000 0.828 11 P CB 1.531 33.159 31.700 -0.120 0.000 1.235 12 I N 0.763 121.424 120.570 0.152 0.000 2.648 12 I HA 0.066 4.237 4.170 0.001 0.000 0.284 12 I C 0.566 176.817 176.117 0.223 0.000 1.153 12 I CA 0.608 62.120 61.300 0.354 0.000 1.426 12 I CB 0.663 38.747 38.000 0.139 0.000 1.381 12 I HN 0.488 nan 8.210 nan 0.000 0.571 13 T N 4.117 118.780 114.554 0.181 0.000 2.919 13 T HA 0.369 4.720 4.350 0.001 0.000 0.282 13 T C 1.113 175.719 174.700 -0.155 0.000 1.020 13 T CA -0.875 61.183 62.100 -0.070 0.000 0.994 13 T CB 1.344 70.057 68.868 -0.258 0.000 1.180 13 T HN 0.571 nan 8.240 nan 0.000 0.566 14 L N 0.404 121.494 121.223 -0.222 0.000 2.201 14 L HA 0.115 4.456 4.340 0.001 0.000 0.212 14 L C 2.859 179.182 176.870 -0.912 0.000 1.105 14 L CA 1.422 56.018 54.840 -0.407 0.000 0.775 14 L CB -0.883 41.031 42.059 -0.242 0.000 0.913 14 L HN 1.015 nan 8.230 nan 0.000 0.440 15 G N -0.956 107.253 108.800 -0.986 0.000 2.402 15 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 15 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 15 G C 1.190 175.912 174.900 -0.296 0.000 1.162 15 G CA 0.621 45.233 45.100 -0.814 0.000 0.777 15 G HN 0.453 nan 8.290 nan 0.000 0.539 16 H N -0.392 118.660 119.070 -0.030 0.000 2.353 16 H HA -0.019 4.538 4.556 0.001 0.000 0.300 16 H C 2.728 178.119 175.328 0.105 0.000 1.090 16 H CA 0.831 57.003 56.048 0.206 0.000 1.327 16 H CB 0.032 30.013 29.762 0.365 0.000 1.383 16 H HN 0.199 nan 8.280 nan 0.000 0.508 17 V N 0.940 120.900 119.914 0.077 0.000 2.392 17 V HA -0.261 3.860 4.120 0.001 0.000 0.249 17 V C 1.988 178.079 176.094 -0.006 0.000 1.059 17 V CA 2.132 64.444 62.300 0.019 0.000 1.051 17 V CB -0.370 31.436 31.823 -0.029 0.000 0.658 17 V HN 0.461 nan 8.190 nan 0.000 0.455 18 D N -0.155 120.211 120.400 -0.057 0.000 2.117 18 D HA -0.151 4.490 4.640 0.001 0.000 0.197 18 D C 2.004 178.308 176.300 0.006 0.000 0.987 18 D CA 1.153 55.156 54.000 0.005 0.000 0.829 18 D CB -0.068 40.764 40.800 0.052 0.000 0.961 18 D HN 0.249 nan 8.370 nan 0.000 0.460 19 I N 0.664 121.224 120.570 -0.017 0.000 2.226 19 I HA -0.209 3.961 4.170 0.001 0.000 0.245 19 I C 2.401 178.397 176.117 -0.202 0.000 1.100 19 I CA 0.845 62.076 61.300 -0.116 0.000 1.374 19 I CB -0.870 37.013 38.000 -0.194 0.000 1.057 19 I HN 0.200 nan 8.210 nan 0.000 0.413 20 I N 0.850 121.335 120.570 -0.142 0.000 2.127 20 I HA -0.333 3.837 4.170 0.001 0.000 0.241 20 I C 2.520 178.614 176.117 -0.038 0.000 1.075 20 I CA 1.533 62.781 61.300 -0.087 0.000 1.334 20 I CB -0.389 37.622 38.000 0.018 0.000 1.040 20 I HN 0.153 nan 8.210 nan 0.000 0.405 21 K N 0.480 120.871 120.400 -0.016 0.000 2.032 21 K HA -0.185 4.136 4.320 0.001 0.000 0.209 21 K C 2.266 178.864 176.600 -0.002 0.000 1.048 21 K CA 1.555 57.842 56.287 -0.001 0.000 0.927 21 K CB -0.166 32.342 32.500 0.014 0.000 0.712 21 K HN 0.225 nan 8.250 nan 0.000 0.441 22 R N -0.060 120.435 120.500 -0.008 0.000 2.090 22 R HA -0.006 4.335 4.340 0.001 0.000 0.228 22 R C 2.335 178.630 176.300 -0.008 0.000 1.110 22 R CA 1.097 57.193 56.100 -0.006 0.000 0.973 22 R CB -0.238 30.063 30.300 0.002 0.000 0.869 22 R HN 0.184 nan 8.270 nan 0.000 0.440 23 A N 1.055 123.871 122.820 -0.007 0.000 1.969 23 A HA -0.099 4.222 4.320 0.001 0.000 0.218 23 A C 2.072 179.728 177.584 0.120 0.000 1.169 23 A CA 1.014 53.097 52.037 0.077 0.000 0.635 23 A CB -0.460 18.558 19.000 0.030 0.000 0.810 23 A HN 0.197 nan 8.150 nan 0.000 0.445 24 L N -0.457 120.800 121.223 0.058 0.000 2.265 24 L HA -0.127 4.214 4.340 0.001 0.000 0.215 24 L C 2.536 179.410 176.870 0.007 0.000 1.117 24 L CA 1.053 55.923 54.840 0.050 0.000 0.782 24 L CB -0.227 41.847 42.059 0.026 0.000 0.914 24 L HN 0.314 nan 8.230 nan 0.000 0.441 25 S N -0.499 115.188 115.700 -0.022 0.000 2.474 25 S HA 0.009 4.480 4.470 0.001 0.000 0.235 25 S C 1.763 176.290 174.600 -0.122 0.000 0.997 25 S CA 0.880 59.047 58.200 -0.055 0.000 0.949 25 S CB 0.060 63.231 63.200 -0.048 0.000 0.766 25 S HN 0.335 nan 8.310 nan 0.000 0.517 26 I N -1.319 119.128 120.570 -0.205 0.000 3.300 26 I HA 0.204 4.375 4.170 0.001 0.000 0.279 26 I C -0.669 175.082 176.117 -0.610 0.000 1.172 26 I CA 0.331 61.340 61.300 -0.485 0.000 1.431 26 I CB 0.418 37.963 38.000 -0.758 0.000 1.240 26 I HN 0.081 nan 8.210 nan 0.000 0.453 27 F N 1.144 121.080 119.950 -0.023 0.000 2.427 27 F HA 0.244 4.772 4.527 0.001 0.000 0.346 27 F C 0.809 176.599 175.800 -0.016 0.000 1.120 27 F CA -0.916 57.073 58.000 -0.018 0.000 1.033 27 F CB 0.854 39.841 39.000 -0.021 0.000 1.126 27 F HN -0.140 nan 8.300 nan 0.000 0.462 28 D N 0.901 121.384 120.400 0.138 0.000 2.144 28 D HA -0.103 4.537 4.640 0.001 0.000 0.199 28 D C -0.138 176.207 176.300 0.076 0.000 0.984 28 D CA 1.470 55.515 54.000 0.075 0.000 0.834 28 D CB 0.173 41.002 40.800 0.049 0.000 0.955 28 D HN 0.568 nan 8.370 nan 0.000 0.465 29 E N -0.013 120.245 120.200 0.096 0.000 2.199 29 E HA 0.489 4.840 4.350 0.001 0.000 0.265 29 E C -1.281 175.351 176.600 0.054 0.000 0.882 29 E CA -0.811 55.623 56.400 0.057 0.000 0.759 29 E CB 2.551 32.272 29.700 0.036 0.000 1.148 29 E HN -0.081 nan 8.360 nan 0.000 0.412 30 L N 3.079 124.320 121.223 0.031 0.000 2.385 30 L HA 0.397 4.737 4.340 0.001 0.000 0.273 30 L C -1.400 175.465 176.870 -0.009 0.000 0.990 30 L CA -0.870 53.977 54.840 0.012 0.000 0.821 30 L CB 1.988 44.067 42.059 0.033 0.000 1.279 30 L HN 0.361 nan 8.230 nan 0.000 0.412 31 V N 5.768 125.669 119.914 -0.020 0.000 2.350 31 V HA 0.374 4.495 4.120 0.001 0.000 0.276 31 V C -0.245 175.818 176.094 -0.051 0.000 1.028 31 V CA -0.726 61.549 62.300 -0.041 0.000 0.860 31 V CB 1.626 33.432 31.823 -0.027 0.000 0.990 31 V HN 0.489 nan 8.190 nan 0.000 0.453 32 V N 6.880 126.736 119.914 -0.096 0.000 2.389 32 V HA 0.277 4.398 4.120 0.001 0.000 0.264 32 V C -0.106 175.850 176.094 -0.231 0.000 1.049 32 V CA -0.259 61.931 62.300 -0.183 0.000 0.932 32 V CB 1.155 32.794 31.823 -0.306 0.000 1.011 32 V HN 0.614 nan 8.190 nan 0.000 0.475 33 L N 7.274 128.388 121.223 -0.182 0.000 2.295 33 L HA 0.492 4.832 4.340 0.001 0.000 0.281 33 L C -0.093 176.749 176.870 -0.047 0.000 1.018 33 L CA 0.056 54.765 54.840 -0.219 0.000 0.841 33 L CB 1.567 43.395 42.059 -0.385 0.000 1.218 33 L HN 0.441 nan 8.230 nan 0.000 0.424 34 V N 4.687 124.573 119.914 -0.046 0.000 2.421 34 V HA 0.274 4.395 4.120 0.001 0.000 0.271 34 V C 0.478 176.548 176.094 -0.039 0.000 1.031 34 V CA 0.112 62.444 62.300 0.054 0.000 1.032 34 V CB 0.136 31.974 31.823 0.024 0.000 1.009 34 V HN 0.840 nan 8.190 nan 0.000 0.477 35 T N 4.555 119.083 114.554 -0.044 0.000 2.863 35 T HA 0.304 4.654 4.350 0.001 0.000 0.285 35 T C -0.176 174.497 174.700 -0.046 0.000 1.009 35 T CA -0.526 61.542 62.100 -0.052 0.000 0.989 35 T CB 1.805 70.642 68.868 -0.052 0.000 1.004 35 T HN 0.796 nan 8.240 nan 0.000 0.455 36 E N 2.779 122.962 120.200 -0.028 0.000 2.324 36 E HA 0.036 4.387 4.350 0.001 0.000 0.271 36 E C -0.382 176.212 176.600 -0.010 0.000 1.028 36 E CA -0.372 56.024 56.400 -0.006 0.000 0.890 36 E CB 0.400 30.111 29.700 0.019 0.000 1.004 36 E HN 0.379 nan 8.360 nan 0.000 0.431 37 N N 6.246 124.939 118.700 -0.011 0.000 2.457 37 N HA 0.152 4.893 4.740 0.001 0.000 0.250 37 N C -1.910 173.603 175.510 0.004 0.000 0.982 37 N CA -2.106 50.944 53.050 0.000 0.000 0.941 37 N CB 1.414 39.895 38.487 -0.010 0.000 1.120 37 N HN 0.372 nan 8.380 nan 0.000 0.505 38 P HA -0.005 nan 4.420 nan 0.000 0.230 38 P C 0.394 177.693 177.300 -0.002 0.000 1.158 38 P CA 0.724 63.828 63.100 0.005 0.000 0.769 38 P CB 0.450 32.157 31.700 0.011 0.000 0.807 39 R N 0.090 120.587 120.500 -0.005 0.000 2.317 39 R HA 0.172 4.513 4.340 0.001 0.000 0.208 39 R C 0.557 176.837 176.300 -0.034 0.000 0.914 39 R CA 0.312 56.397 56.100 -0.025 0.000 1.060 39 R CB 0.184 30.456 30.300 -0.048 0.000 1.015 39 R HN 0.327 nan 8.270 nan 0.000 0.498 40 K N 0.679 121.065 120.400 -0.024 0.000 2.375 40 K HA 0.310 4.630 4.320 0.001 0.000 0.249 40 K C -0.778 175.814 176.600 -0.013 0.000 0.942 40 K CA -0.815 55.458 56.287 -0.022 0.000 0.806 40 K CB 2.554 35.040 32.500 -0.022 0.000 1.227 40 K HN -0.362 nan 8.250 nan 0.000 0.430 41 K N 1.573 121.966 120.400 -0.013 0.000 2.253 41 K HA 0.235 4.556 4.320 0.001 0.000 0.277 41 K C 0.162 176.760 176.600 -0.004 0.000 1.053 41 K CA -0.707 55.574 56.287 -0.010 0.000 0.892 41 K CB 0.085 32.575 32.500 -0.017 0.000 1.102 41 K HN 0.859 nan 8.250 nan 0.000 0.469 42 C N 1.962 121.266 119.300 0.008 0.000 2.443 42 C HA 0.475 4.935 4.460 0.001 0.000 0.369 42 C C 1.993 176.988 174.990 0.008 0.000 1.241 42 C CA -0.788 58.248 59.018 0.031 0.000 2.413 42 C CB -0.185 27.591 27.740 0.060 0.000 2.451 42 C HN 1.087 nan 8.230 nan 0.000 0.595 43 M N 0.695 120.303 119.600 0.013 0.000 2.287 43 M HA 0.318 4.799 4.480 0.001 0.000 0.266 43 M C -0.448 175.694 176.300 -0.264 0.000 1.079 43 M CA 1.178 56.388 55.300 -0.149 0.000 1.146 43 M CB 0.035 32.506 32.600 -0.215 0.000 1.374 43 M HN 0.729 nan 8.290 nan 0.000 0.435 44 F N 0.840 120.798 119.950 0.014 0.000 2.492 44 F HA 0.334 4.862 4.527 0.001 0.000 0.327 44 F C 0.860 176.671 175.800 0.019 0.000 1.079 44 F CA -0.932 57.079 58.000 0.018 0.000 0.967 44 F CB 1.326 40.342 39.000 0.027 0.000 1.169 44 F HN 0.032 nan 8.300 nan 0.000 0.472 45 T N 0.051 114.727 114.554 0.205 0.000 2.802 45 T HA 0.108 4.458 4.350 0.001 0.000 0.305 45 T C 1.131 175.913 174.700 0.136 0.000 1.053 45 T CA -0.630 61.549 62.100 0.132 0.000 1.058 45 T CB 0.662 69.590 68.868 0.099 0.000 0.988 45 T HN 0.431 nan 8.240 nan 0.000 0.539 46 L N 0.650 121.938 121.223 0.108 0.000 2.042 46 L HA 0.006 4.347 4.340 0.001 0.000 0.210 46 L C 2.779 179.683 176.870 0.056 0.000 1.076 46 L CA 1.777 56.664 54.840 0.078 0.000 0.749 46 L CB -1.420 40.685 42.059 0.078 0.000 0.893 46 L HN 0.840 nan 8.230 nan 0.000 0.432 47 E N -0.317 119.924 120.200 0.069 0.000 2.072 47 E HA -0.163 4.187 4.350 0.001 0.000 0.190 47 E C 2.117 178.742 176.600 0.043 0.000 0.982 47 E CA 1.003 57.432 56.400 0.048 0.000 0.803 47 E CB 0.009 29.743 29.700 0.057 0.000 0.755 47 E HN 0.481 nan 8.360 nan 0.000 0.453 48 E N -0.152 120.096 120.200 0.081 0.000 2.118 48 E HA -0.207 4.143 4.350 0.001 0.000 0.195 48 E C 2.206 178.801 176.600 -0.009 0.000 0.992 48 E CA 1.083 57.537 56.400 0.091 0.000 0.804 48 E CB -0.077 29.772 29.700 0.249 0.000 0.741 48 E HN 0.155 nan 8.360 nan 0.000 0.458 49 R N 0.754 121.250 120.500 -0.007 0.000 2.075 49 R HA -0.080 4.261 4.340 0.001 0.000 0.232 49 R C 2.413 178.660 176.300 -0.089 0.000 1.126 49 R CA 1.034 57.083 56.100 -0.084 0.000 0.963 49 R CB -0.164 30.133 30.300 -0.005 0.000 0.858 49 R HN 0.010 nan 8.270 nan 0.000 0.435 50 K N 1.161 121.527 120.400 -0.057 0.000 2.032 50 K HA -0.189 4.131 4.320 0.001 0.000 0.209 50 K C 2.108 178.662 176.600 -0.077 0.000 1.048 50 K CA 1.330 57.571 56.287 -0.076 0.000 0.927 50 K CB 0.035 32.505 32.500 -0.051 0.000 0.712 50 K HN -0.063 nan 8.250 nan 0.000 0.441 51 K N 1.040 121.408 120.400 -0.053 0.000 2.057 51 K HA -0.117 4.204 4.320 0.001 0.000 0.207 51 K C 2.270 178.830 176.600 -0.066 0.000 1.049 51 K CA 1.074 57.333 56.287 -0.045 0.000 0.931 51 K CB -0.248 32.241 32.500 -0.019 0.000 0.714 51 K HN 0.210 nan 8.250 nan 0.000 0.440 52 L N 0.659 121.824 121.223 -0.097 0.000 2.017 52 L HA -0.206 4.135 4.340 0.001 0.000 0.208 52 L C 2.443 179.247 176.870 -0.111 0.000 1.073 52 L CA 1.169 55.938 54.840 -0.119 0.000 0.745 52 L CB -0.310 41.627 42.059 -0.204 0.000 0.894 52 L HN 0.155 nan 8.230 nan 0.000 0.432 53 I N -0.528 119.961 120.570 -0.135 0.000 2.226 53 I HA -0.300 3.871 4.170 0.001 0.000 0.245 53 I C 2.393 178.439 176.117 -0.117 0.000 1.100 53 I CA 1.325 62.533 61.300 -0.153 0.000 1.374 53 I CB -0.318 37.537 38.000 -0.242 0.000 1.057 53 I HN 0.281 nan 8.210 nan 0.000 0.413 54 E N 0.524 120.665 120.200 -0.098 0.000 2.077 54 E HA -0.273 4.078 4.350 0.001 0.000 0.193 54 E C 2.097 178.666 176.600 -0.053 0.000 0.989 54 E CA 1.294 57.651 56.400 -0.071 0.000 0.800 54 E CB -0.071 29.595 29.700 -0.057 0.000 0.746 54 E HN 0.451 nan 8.360 nan 0.000 0.452 55 E N 0.143 120.313 120.200 -0.050 0.000 2.058 55 E HA -0.188 4.163 4.350 0.001 0.000 0.194 55 E C 2.078 178.657 176.600 -0.035 0.000 0.997 55 E CA 1.175 57.553 56.400 -0.036 0.000 0.801 55 E CB 0.134 29.813 29.700 -0.034 0.000 0.746 55 E HN 0.025 nan 8.360 nan 0.000 0.450 56 V N 0.723 120.609 119.914 -0.046 0.000 2.427 56 V HA -0.193 3.927 4.120 0.001 0.000 0.248 56 V C 1.875 177.948 176.094 -0.035 0.000 1.051 56 V CA 1.316 63.593 62.300 -0.038 0.000 1.048 56 V CB -0.221 31.575 31.823 -0.046 0.000 0.666 56 V HN 0.315 nan 8.190 nan 0.000 0.456 57 L N 0.625 121.819 121.223 -0.048 0.000 2.629 57 L HA 0.064 4.405 4.340 0.001 0.000 0.230 57 L C 2.328 179.180 176.870 -0.030 0.000 1.151 57 L CA 0.465 55.281 54.840 -0.040 0.000 0.924 57 L CB -0.492 41.533 42.059 -0.056 0.000 1.137 57 L HN 0.435 nan 8.230 nan 0.000 0.457 58 S N 0.364 116.048 115.700 -0.027 0.000 2.387 58 S HA -0.219 4.252 4.470 0.001 0.000 0.230 58 S C 0.972 175.562 174.600 -0.016 0.000 1.035 58 S CA 1.618 59.805 58.200 -0.022 0.000 1.014 58 S CB -0.517 62.672 63.200 -0.017 0.000 0.836 58 S HN 0.667 nan 8.310 nan 0.000 0.466 59 D N 0.300 120.693 120.400 -0.012 0.000 2.892 59 D HA 0.406 5.047 4.640 0.001 0.000 0.291 59 D C -0.451 175.846 176.300 -0.006 0.000 1.341 59 D CA -0.404 53.592 54.000 -0.008 0.000 0.844 59 D CB -0.417 40.380 40.800 -0.004 0.000 1.093 59 D HN 0.334 nan 8.370 nan 0.000 0.480 60 L N 0.587 121.804 121.223 -0.010 0.000 2.295 60 L HA 0.413 4.753 4.340 0.001 0.000 0.285 60 L C -0.142 176.724 176.870 -0.007 0.000 1.035 60 L CA -0.989 53.846 54.840 -0.007 0.000 0.806 60 L CB 1.399 43.453 42.059 -0.009 0.000 1.214 60 L HN -0.057 nan 8.230 nan 0.000 0.426 61 D N 1.387 121.786 120.400 -0.003 0.000 2.339 61 D HA 0.427 5.068 4.640 0.001 0.000 0.245 61 D C 0.963 177.263 176.300 0.001 0.000 1.115 61 D CA 1.064 55.063 54.000 -0.001 0.000 0.917 61 D CB 1.283 42.083 40.800 0.001 0.000 1.192 61 D HN 0.749 nan 8.370 nan 0.000 0.428 62 G N 0.098 108.899 108.800 0.002 0.000 2.176 62 G HA2 -0.230 3.730 3.960 0.001 0.000 0.253 62 G HA3 -0.230 3.730 3.960 0.001 0.000 0.253 62 G C 0.083 174.986 174.900 0.005 0.000 0.979 62 G CA 0.176 45.281 45.100 0.008 0.000 0.641 62 G HN 0.470 nan 8.290 nan 0.000 0.530 63 V N 1.371 121.281 119.914 -0.006 0.000 2.435 63 V HA 0.616 4.737 4.120 0.001 0.000 0.290 63 V C 0.280 176.356 176.094 -0.030 0.000 1.030 63 V CA -0.632 61.658 62.300 -0.017 0.000 0.881 63 V CB 1.737 33.545 31.823 -0.026 0.000 0.983 63 V HN 0.272 nan 8.190 nan 0.000 0.445 64 K N 3.048 123.425 120.400 -0.038 0.000 2.259 64 K HA 0.777 5.098 4.320 0.001 0.000 0.249 64 K C -1.430 175.125 176.600 -0.075 0.000 0.942 64 K CA -0.785 55.473 56.287 -0.048 0.000 0.816 64 K CB 2.711 35.187 32.500 -0.041 0.000 1.155 64 K HN 0.412 nan 8.250 nan 0.000 0.428 65 V N 1.687 121.550 119.914 -0.084 0.000 2.513 65 V HA 0.369 4.489 4.120 0.001 0.000 0.299 65 V C -0.488 175.547 176.094 -0.098 0.000 1.035 65 V CA -0.583 61.645 62.300 -0.119 0.000 0.889 65 V CB 1.718 33.462 31.823 -0.132 0.000 0.988 65 V HN 0.786 nan 8.190 nan 0.000 0.440 66 D N 1.323 121.648 120.400 -0.126 0.000 2.626 66 D HA 0.692 5.333 4.640 0.001 0.000 0.278 66 D C -1.260 174.957 176.300 -0.138 0.000 1.211 66 D CA -0.135 53.805 54.000 -0.100 0.000 0.903 66 D CB 2.616 43.373 40.800 -0.072 0.000 1.408 66 D HN 0.549 nan 8.370 nan 0.000 0.454 67 V N -0.635 119.213 119.914 -0.110 0.000 3.001 67 V HA 0.890 5.011 4.120 0.001 0.000 0.314 67 V C -1.289 174.720 176.094 -0.142 0.000 1.099 67 V CA -0.492 61.719 62.300 -0.148 0.000 0.989 67 V CB 1.923 33.654 31.823 -0.154 0.000 1.040 67 V HN 0.724 nan 8.190 nan 0.000 0.434 68 H N 1.237 120.109 119.070 -0.330 0.000 3.026 68 H HA 0.573 5.129 4.556 0.001 0.000 0.352 68 H C -0.220 174.960 175.328 -0.247 0.000 1.090 68 H CA -0.422 55.467 56.048 -0.265 0.000 1.268 68 H CB 1.709 31.354 29.762 -0.194 0.000 1.816 68 H HN 0.807 nan 8.280 nan 0.000 0.518 69 H N 2.051 120.894 119.070 -0.379 0.000 2.595 69 H HA 0.230 4.787 4.556 0.001 0.000 0.265 69 H C 1.196 176.271 175.328 -0.423 0.000 0.953 69 H CA 0.822 56.694 56.048 -0.294 0.000 1.197 69 H CB 0.696 30.368 29.762 -0.151 0.000 1.438 69 H HN 0.626 nan 8.280 nan 0.000 0.531 70 G N 0.778 109.110 108.800 -0.779 0.000 2.849 70 G HA2 0.335 4.296 3.960 0.001 0.000 0.174 70 G HA3 0.335 4.296 3.960 0.001 0.000 0.174 70 G C -0.591 174.223 174.900 -0.143 0.000 1.370 70 G CA -0.656 44.217 45.100 -0.379 0.000 1.040 70 G HN 0.127 nan 8.290 nan 0.000 0.582 71 L N 0.672 121.959 121.223 0.106 0.000 2.418 71 L HA 0.197 4.537 4.340 0.001 0.000 0.274 71 L C 1.601 178.683 176.870 0.354 0.000 1.135 71 L CA -0.270 54.675 54.840 0.176 0.000 0.870 71 L CB 1.018 43.144 42.059 0.111 0.000 1.154 71 L HN 0.427 nan 8.230 nan 0.000 0.462 72 L N 5.877 127.243 121.223 0.240 0.000 2.013 72 L HA -0.176 4.164 4.340 0.001 0.000 0.212 72 L C 2.134 179.071 176.870 0.111 0.000 1.073 72 L CA 2.478 57.433 54.840 0.192 0.000 0.753 72 L CB -0.605 41.513 42.059 0.099 0.000 0.890 72 L HN 0.692 nan 8.230 nan 0.000 0.432 73 V N -3.392 116.580 119.914 0.097 0.000 2.594 73 V HA -0.222 3.898 4.120 0.001 0.000 0.253 73 V C 2.148 178.187 176.094 -0.092 0.000 1.069 73 V CA 1.888 64.220 62.300 0.052 0.000 1.082 73 V CB -1.183 30.696 31.823 0.094 0.000 0.680 73 V HN 0.387 nan 8.190 nan 0.000 0.469 74 D N -0.411 119.976 120.400 -0.021 0.000 2.144 74 D HA -0.169 4.472 4.640 0.001 0.000 0.199 74 D C 1.864 178.093 176.300 -0.118 0.000 0.984 74 D CA 1.922 55.887 54.000 -0.058 0.000 0.834 74 D CB -0.367 40.474 40.800 0.069 0.000 0.955 74 D HN 0.675 nan 8.370 nan 0.000 0.465 75 Y N 0.849 120.961 120.300 -0.314 0.000 2.145 75 Y HA -0.215 4.335 4.550 0.001 0.000 0.286 75 Y C 2.019 177.863 175.900 -0.093 0.000 1.145 75 Y CA 1.179 59.066 58.100 -0.355 0.000 1.148 75 Y CB -0.210 37.844 38.460 -0.678 0.000 0.981 75 Y HN -0.119 nan 8.280 nan 0.000 0.507 76 L N 0.667 121.930 121.223 0.067 0.000 2.046 76 L HA -0.208 4.133 4.340 0.001 0.000 0.208 76 L C 2.272 179.078 176.870 -0.105 0.000 1.077 76 L CA 1.792 56.679 54.840 0.079 0.000 0.747 76 L CB -0.927 41.271 42.059 0.231 0.000 0.896 76 L HN 0.136 nan 8.230 nan 0.000 0.432 77 K N -0.548 119.641 120.400 -0.353 0.000 2.057 77 K HA -0.203 4.118 4.320 0.001 0.000 0.206 77 K C 2.140 178.573 176.600 -0.279 0.000 1.050 77 K CA 1.165 57.184 56.287 -0.447 0.000 0.935 77 K CB -0.181 31.988 32.500 -0.551 0.000 0.715 77 K HN 0.176 nan 8.250 nan 0.000 0.439 78 K N 0.758 120.961 120.400 -0.329 0.000 2.074 78 K HA -0.209 4.112 4.320 0.001 0.000 0.209 78 K C 1.172 177.477 176.600 -0.492 0.000 1.048 78 K CA 1.785 57.814 56.287 -0.430 0.000 0.926 78 K CB -0.068 32.075 32.500 -0.594 0.000 0.713 78 K HN 0.332 nan 8.250 nan 0.000 0.444 79 H N -1.845 117.046 119.070 -0.298 0.000 2.529 79 H HA 0.203 4.759 4.556 0.001 0.000 0.277 79 H C 0.626 175.881 175.328 -0.122 0.000 1.004 79 H CA 0.383 56.285 56.048 -0.243 0.000 1.167 79 H CB 1.016 30.559 29.762 -0.366 0.000 1.445 79 H HN 0.541 nan 8.280 nan 0.000 0.554 80 G N 1.237 110.033 108.800 -0.007 0.000 2.176 80 G HA2 -0.286 3.675 3.960 0.001 0.000 0.252 80 G HA3 -0.286 3.675 3.960 0.001 0.000 0.252 80 G C -0.003 174.945 174.900 0.080 0.000 1.024 80 G CA 0.152 45.274 45.100 0.036 0.000 0.755 80 G HN 0.362 nan 8.290 nan 0.000 0.507 81 I N -0.331 120.303 120.570 0.107 0.000 2.359 81 I HA 0.335 4.506 4.170 0.001 0.000 0.294 81 I C 1.071 177.287 176.117 0.166 0.000 0.987 81 I CA -0.652 60.708 61.300 0.101 0.000 1.225 81 I CB 1.510 39.561 38.000 0.085 0.000 1.366 81 I HN 0.014 nan 8.210 nan 0.000 0.466 82 K N 4.517 124.952 120.400 0.058 0.000 2.402 82 K HA 0.324 4.644 4.320 0.001 0.000 0.204 82 K C -0.554 175.976 176.600 -0.117 0.000 1.056 82 K CA 0.087 56.346 56.287 -0.046 0.000 1.069 82 K CB 1.150 33.603 32.500 -0.078 0.000 0.888 82 K HN 0.320 nan 8.250 nan 0.000 0.546 83 V N 2.232 122.077 119.914 -0.116 0.000 2.540 83 V HA 0.343 4.464 4.120 0.001 0.000 0.302 83 V C -1.035 174.926 176.094 -0.221 0.000 1.035 83 V CA -0.998 61.182 62.300 -0.201 0.000 0.873 83 V CB 2.101 33.722 31.823 -0.336 0.000 0.992 83 V HN 0.017 nan 8.190 nan 0.000 0.428 84 L N 4.999 126.096 121.223 -0.209 0.000 2.341 84 L HA 0.696 5.037 4.340 0.001 0.000 0.278 84 L C -0.334 176.384 176.870 -0.253 0.000 1.005 84 L CA -0.239 54.490 54.840 -0.185 0.000 0.818 84 L CB 2.081 44.058 42.059 -0.137 0.000 1.259 84 L HN 0.462 nan 8.230 nan 0.000 0.418 85 V N 5.028 124.827 119.914 -0.191 0.000 2.483 85 V HA 0.716 4.836 4.120 0.001 0.000 0.295 85 V C -0.028 176.034 176.094 -0.054 0.000 1.035 85 V CA -0.857 61.338 62.300 -0.175 0.000 0.896 85 V CB 1.728 33.461 31.823 -0.151 0.000 0.986 85 V HN 0.632 nan 8.190 nan 0.000 0.447 86 R N 1.909 122.290 120.500 -0.198 0.000 2.771 86 R HA 0.655 4.996 4.340 0.001 0.000 0.274 86 R C -0.114 176.281 176.300 0.159 0.000 0.987 86 R CA -0.566 55.545 56.100 0.019 0.000 0.908 86 R CB 2.325 32.528 30.300 -0.161 0.000 1.213 86 R HN 0.887 nan 8.270 nan 0.000 0.468 87 G N 1.053 110.028 108.800 0.291 0.000 2.412 87 G HA2 0.618 4.579 3.960 0.001 0.000 0.318 87 G HA3 0.618 4.579 3.960 0.001 0.000 0.318 87 G C -0.764 174.311 174.900 0.291 0.000 1.146 87 G CA -0.569 44.683 45.100 0.253 0.000 0.882 87 G HN 0.270 nan 8.290 nan 0.000 0.501 88 L N 1.588 122.940 121.223 0.214 0.000 2.325 88 L HA 0.534 4.875 4.340 0.001 0.000 0.281 88 L C 0.299 177.193 176.870 0.041 0.000 1.004 88 L CA -0.665 54.252 54.840 0.129 0.000 0.823 88 L CB 1.889 43.995 42.059 0.079 0.000 1.236 88 L HN 0.469 nan 8.230 nan 0.000 0.415 89 R N 1.276 121.776 120.500 -0.000 0.000 2.828 89 R HA 0.581 4.922 4.340 0.001 0.000 0.264 89 R C 0.876 177.069 176.300 -0.177 0.000 1.022 89 R CA -0.468 55.570 56.100 -0.102 0.000 1.021 89 R CB 1.619 31.864 30.300 -0.092 0.000 1.163 89 R HN 0.717 nan 8.270 nan 0.000 0.494 90 A N 0.959 123.562 122.820 -0.362 0.000 1.986 90 A HA -0.149 4.172 4.320 0.001 0.000 0.220 90 A C 1.659 179.122 177.584 -0.202 0.000 1.171 90 A CA 2.146 53.962 52.037 -0.369 0.000 0.640 90 A CB -0.564 17.955 19.000 -0.802 0.000 0.811 90 A HN 0.507 nan 8.150 nan 0.000 0.451 91 V N -3.407 116.393 119.914 -0.190 0.000 3.647 91 V HA 0.170 4.290 4.120 0.001 0.000 0.279 91 V C 0.675 176.762 176.094 -0.011 0.000 1.314 91 V CA 0.414 62.681 62.300 -0.055 0.000 1.125 91 V CB -1.205 30.607 31.823 -0.019 0.000 0.907 91 V HN 0.229 nan 8.190 nan 0.000 0.434 92 T N 2.474 117.025 114.554 -0.005 0.000 2.928 92 T HA 0.049 4.399 4.350 0.001 0.000 0.305 92 T C 0.026 174.782 174.700 0.093 0.000 1.035 92 T CA 0.548 62.685 62.100 0.061 0.000 1.145 92 T CB 0.471 69.386 68.868 0.079 0.000 0.963 92 T HN 0.536 nan 8.240 nan 0.000 0.545 93 D N 2.296 122.773 120.400 0.129 0.000 2.383 93 D HA 0.000 4.641 4.640 0.001 0.000 0.245 93 D C 0.674 177.099 176.300 0.209 0.000 1.263 93 D CA -0.183 53.908 54.000 0.152 0.000 0.936 93 D CB 0.110 40.987 40.800 0.129 0.000 1.053 93 D HN 0.602 nan 8.370 nan 0.000 0.507 94 Y N 3.876 124.192 120.300 0.026 0.000 2.224 94 Y HA -0.179 4.372 4.550 0.001 0.000 0.289 94 Y C 1.520 177.408 175.900 -0.021 0.000 1.146 94 Y CA 1.673 59.753 58.100 -0.032 0.000 1.182 94 Y CB 0.272 38.695 38.460 -0.062 0.000 0.983 94 Y HN 0.333 nan 8.280 nan 0.000 0.524 95 E N -1.086 119.083 120.200 -0.052 0.000 2.152 95 E HA -0.180 4.171 4.350 0.001 0.000 0.192 95 E C 1.835 178.409 176.600 -0.043 0.000 0.983 95 E CA 1.305 57.625 56.400 -0.133 0.000 0.818 95 E CB -0.628 29.059 29.700 -0.021 0.000 0.758 95 E HN 0.679 nan 8.360 nan 0.000 0.467 96 Y N 1.696 121.955 120.300 -0.069 0.000 2.200 96 Y HA -0.157 4.393 4.550 0.001 0.000 0.290 96 Y C 1.844 177.729 175.900 -0.025 0.000 1.137 96 Y CA 1.394 59.473 58.100 -0.035 0.000 1.163 96 Y CB 0.086 38.542 38.460 -0.007 0.000 0.988 96 Y HN -0.088 nan 8.280 nan 0.000 0.518 97 E N 0.185 120.277 120.200 -0.180 0.000 2.058 97 E HA -0.199 4.152 4.350 0.001 0.000 0.194 97 E C 2.203 178.702 176.600 -0.168 0.000 0.997 97 E CA 1.238 57.528 56.400 -0.183 0.000 0.801 97 E CB -0.631 29.046 29.700 -0.038 0.000 0.746 97 E HN 0.424 nan 8.360 nan 0.000 0.450 98 L N 1.354 122.410 121.223 -0.279 0.000 2.017 98 L HA -0.189 4.151 4.340 0.001 0.000 0.208 98 L C 2.631 179.403 176.870 -0.163 0.000 1.073 98 L CA 1.717 56.388 54.840 -0.282 0.000 0.745 98 L CB -0.824 40.938 42.059 -0.494 0.000 0.894 98 L HN 0.168 nan 8.230 nan 0.000 0.432 99 Q N -1.285 118.423 119.800 -0.153 0.000 2.061 99 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 99 Q C 2.338 178.280 176.000 -0.098 0.000 0.984 99 Q CA 2.328 58.074 55.803 -0.096 0.000 0.846 99 Q CB -0.181 28.528 28.738 -0.049 0.000 0.902 99 Q HN 0.471 nan 8.270 nan 0.000 0.421 100 M N -0.653 118.844 119.600 -0.173 0.000 2.156 100 M HA -0.106 4.374 4.480 0.001 0.000 0.264 100 M C 2.106 178.364 176.300 -0.069 0.000 1.067 100 M CA 1.437 56.641 55.300 -0.160 0.000 1.131 100 M CB -0.102 32.307 32.600 -0.318 0.000 1.368 100 M HN 0.389 nan 8.290 nan 0.000 0.416 101 A N 0.405 123.210 122.820 -0.025 0.000 1.865 101 A HA -0.193 4.127 4.320 0.001 0.000 0.217 101 A C 1.982 179.571 177.584 0.009 0.000 1.191 101 A CA 1.686 53.745 52.037 0.036 0.000 0.623 101 A CB -1.101 17.996 19.000 0.161 0.000 0.826 101 A HN 0.524 nan 8.150 nan 0.000 0.444 102 L N -0.962 120.256 121.223 -0.009 0.000 2.093 102 L HA -0.145 4.196 4.340 0.001 0.000 0.208 102 L C 3.084 179.951 176.870 -0.005 0.000 1.085 102 L CA 0.956 55.789 54.840 -0.011 0.000 0.755 102 L CB -0.509 41.535 42.059 -0.024 0.000 0.904 102 L HN 0.441 nan 8.230 nan 0.000 0.435 103 A N 0.247 123.061 122.820 -0.010 0.000 1.877 103 A HA -0.209 4.112 4.320 0.001 0.000 0.216 103 A C 2.080 179.676 177.584 0.020 0.000 1.186 103 A CA 1.835 53.874 52.037 0.003 0.000 0.620 103 A CB -0.602 18.398 19.000 -0.001 0.000 0.822 103 A HN 0.408 nan 8.150 nan 0.000 0.443 104 N N -0.163 118.548 118.700 0.018 0.000 2.149 104 N HA -0.180 4.560 4.740 0.001 0.000 0.188 104 N C 1.656 177.202 175.510 0.060 0.000 1.019 104 N CA 1.753 54.831 53.050 0.047 0.000 0.857 104 N CB -0.320 38.187 38.487 0.033 0.000 0.997 104 N HN 0.689 nan 8.380 nan 0.000 0.426 105 K N 1.178 121.590 120.400 0.020 0.000 2.103 105 K HA -0.120 4.200 4.320 0.001 0.000 0.204 105 K C 1.874 178.487 176.600 0.022 0.000 1.052 105 K CA 1.027 57.313 56.287 -0.002 0.000 0.945 105 K CB 0.052 32.539 32.500 -0.022 0.000 0.722 105 K HN -0.071 nan 8.250 nan 0.000 0.443 106 K N 1.127 121.542 120.400 0.026 0.000 2.097 106 K HA -0.112 4.208 4.320 0.001 0.000 0.206 106 K C 1.573 178.206 176.600 0.054 0.000 1.049 106 K CA 1.580 57.886 56.287 0.032 0.000 0.933 106 K CB -0.299 32.213 32.500 0.021 0.000 0.717 106 K HN 0.248 nan 8.250 nan 0.000 0.442 107 L N -0.964 120.303 121.223 0.073 0.000 2.418 107 L HA 0.076 4.416 4.340 0.001 0.000 0.218 107 L C 0.266 177.235 176.870 0.165 0.000 1.125 107 L CA 0.132 55.027 54.840 0.091 0.000 0.835 107 L CB -0.001 42.106 42.059 0.081 0.000 0.953 107 L HN 0.182 nan 8.230 nan 0.000 0.454 108 Y N -0.328 119.972 120.300 0.001 0.000 2.379 108 Y HA 0.151 4.701 4.550 0.001 0.000 0.342 108 Y C 1.031 176.929 175.900 -0.002 0.000 1.126 108 Y CA -1.515 56.584 58.100 -0.002 0.000 1.310 108 Y CB 0.348 38.807 38.460 -0.002 0.000 1.115 108 Y HN 0.046 nan 8.280 nan 0.000 0.505 109 S N 0.791 116.548 115.700 0.096 0.000 2.419 109 S HA -0.131 4.340 4.470 0.001 0.000 0.233 109 S C 1.025 175.542 174.600 -0.138 0.000 1.016 109 S CA 1.558 59.744 58.200 -0.022 0.000 0.974 109 S CB 0.120 63.331 63.200 0.019 0.000 0.786 109 S HN 0.590 nan 8.310 nan 0.000 0.492 110 D N 1.052 121.306 120.400 -0.243 0.000 2.348 110 D HA 0.162 4.803 4.640 0.001 0.000 0.216 110 D C 0.496 176.514 176.300 -0.471 0.000 0.970 110 D CA 0.089 53.906 54.000 -0.304 0.000 0.889 110 D CB -0.373 40.299 40.800 -0.214 0.000 0.912 110 D HN 0.350 nan 8.370 nan 0.000 0.524 111 L N 1.122 121.929 121.223 -0.694 0.000 2.461 111 L HA 0.168 4.509 4.340 0.001 0.000 0.272 111 L C -0.130 176.584 176.870 -0.261 0.000 1.197 111 L CA 0.291 54.791 54.840 -0.567 0.000 0.836 111 L CB 0.757 42.536 42.059 -0.467 0.000 1.105 111 L HN -0.314 nan 8.230 nan 0.000 0.477 112 E N 1.670 121.759 120.200 -0.186 0.000 2.241 112 E HA 0.417 4.768 4.350 0.001 0.000 0.263 112 E C -1.292 175.239 176.600 -0.114 0.000 0.882 112 E CA -0.355 55.983 56.400 -0.103 0.000 0.769 112 E CB 1.575 31.238 29.700 -0.062 0.000 1.185 112 E HN 0.643 nan 8.360 nan 0.000 0.415 113 T N 2.499 116.993 114.554 -0.100 0.000 2.771 113 T HA 0.476 4.826 4.350 0.001 0.000 0.291 113 T C -0.381 174.190 174.700 -0.215 0.000 0.954 113 T CA -0.449 61.525 62.100 -0.209 0.000 1.045 113 T CB 0.759 69.495 68.868 -0.220 0.000 0.917 113 T HN 0.130 nan 8.240 nan 0.000 0.484 114 V N 4.410 124.135 119.914 -0.315 0.000 2.555 114 V HA 0.564 4.684 4.120 0.001 0.000 0.302 114 V C -0.869 175.011 176.094 -0.357 0.000 1.038 114 V CA -0.863 61.352 62.300 -0.141 0.000 0.887 114 V CB 1.309 33.159 31.823 0.046 0.000 0.991 114 V HN 0.769 nan 8.190 nan 0.000 0.434 115 F N 4.512 124.504 119.950 0.069 0.000 2.458 115 F HA 0.640 5.168 4.527 0.001 0.000 0.336 115 F C 0.061 175.895 175.800 0.057 0.000 1.114 115 F CA -0.620 57.419 58.000 0.066 0.000 0.987 115 F CB 1.435 40.478 39.000 0.072 0.000 1.130 115 F HN 0.148 nan 8.300 nan 0.000 0.458 116 L N 4.264 125.607 121.223 0.200 0.000 2.334 116 L HA 0.498 4.839 4.340 0.001 0.000 0.275 116 L C -0.426 176.523 176.870 0.132 0.000 1.036 116 L CA -1.067 53.850 54.840 0.129 0.000 0.807 116 L CB 1.347 43.442 42.059 0.059 0.000 1.231 116 L HN 0.374 nan 8.230 nan 0.000 0.438 117 I N 2.078 122.702 120.570 0.089 0.000 2.371 117 I HA 0.224 4.394 4.170 0.001 0.000 0.290 117 I C 0.780 176.936 176.117 0.065 0.000 1.028 117 I CA -0.279 61.060 61.300 0.064 0.000 1.345 117 I CB 1.159 39.178 38.000 0.032 0.000 1.407 117 I HN 0.633 nan 8.210 nan 0.000 0.501 118 A N 5.707 128.568 122.820 0.068 0.000 2.540 118 A HA 0.270 4.590 4.320 0.001 0.000 0.239 118 A C 0.914 178.548 177.584 0.083 0.000 1.061 118 A CA -0.174 51.922 52.037 0.097 0.000 0.758 118 A CB -0.096 18.956 19.000 0.086 0.000 0.991 118 A HN 0.868 nan 8.150 nan 0.000 0.502 119 S N 1.905 117.686 115.700 0.135 0.000 2.576 119 S HA 0.081 4.552 4.470 0.001 0.000 0.272 119 S C 0.701 175.324 174.600 0.038 0.000 1.352 119 S CA 0.438 58.685 58.200 0.079 0.000 1.021 119 S CB 0.341 63.590 63.200 0.081 0.000 0.887 119 S HN 0.688 nan 8.310 nan 0.000 0.542 120 E N 1.640 121.848 120.200 0.014 0.000 2.097 120 E HA -0.224 4.127 4.350 0.001 0.000 0.196 120 E C 1.956 178.591 176.600 0.058 0.000 1.000 120 E CA 2.087 58.520 56.400 0.056 0.000 0.804 120 E CB -0.357 29.377 29.700 0.057 0.000 0.740 120 E HN 0.909 nan 8.360 nan 0.000 0.454 121 K N -0.492 119.833 120.400 -0.125 0.000 2.283 121 K HA -0.060 4.260 4.320 0.001 0.000 0.202 121 K C 0.763 177.215 176.600 -0.246 0.000 1.048 121 K CA 1.083 57.209 56.287 -0.269 0.000 0.948 121 K CB -0.008 32.161 32.500 -0.553 0.000 0.742 121 K HN 0.078 nan 8.250 nan 0.000 0.458 122 F N 0.498 120.508 119.950 0.100 0.000 2.682 122 F HA 0.292 4.819 4.527 0.001 0.000 0.308 122 F C 1.756 177.542 175.800 -0.022 0.000 1.093 122 F CA -0.729 57.301 58.000 0.051 0.000 1.244 122 F CB 0.563 39.582 39.000 0.033 0.000 1.052 122 F HN -0.050 nan 8.300 nan 0.000 0.573 123 S N -0.681 115.056 115.700 0.063 0.000 2.522 123 S HA 0.019 4.489 4.470 0.001 0.000 0.227 123 S C 1.044 175.287 174.600 -0.595 0.000 0.986 123 S CA 0.895 58.930 58.200 -0.276 0.000 0.929 123 S CB -0.311 62.617 63.200 -0.453 0.000 0.769 123 S HN 0.297 nan 8.310 nan 0.000 0.529 124 F N 0.964 120.922 119.950 0.013 0.000 2.772 124 F HA 0.448 4.976 4.527 0.001 0.000 0.316 124 F C 0.288 176.022 175.800 -0.110 0.000 1.114 124 F CA -0.880 57.100 58.000 -0.034 0.000 1.191 124 F CB 0.188 39.171 39.000 -0.028 0.000 1.065 124 F HN 0.105 nan 8.300 nan 0.000 0.534 125 I N -1.223 119.341 120.570 -0.010 0.000 2.947 125 I HA 0.895 5.066 4.170 0.001 0.000 0.314 125 I C -0.025 176.009 176.117 -0.139 0.000 1.028 125 I CA -0.648 60.537 61.300 -0.192 0.000 1.077 125 I CB 2.105 39.919 38.000 -0.310 0.000 1.274 125 I HN -0.038 nan 8.210 nan 0.000 0.485 126 S N 1.556 117.151 115.700 -0.176 0.000 2.567 126 S HA 0.331 4.802 4.470 0.001 0.000 0.270 126 S C 0.106 174.662 174.600 -0.075 0.000 1.152 126 S CA -0.401 57.742 58.200 -0.094 0.000 0.835 126 S CB 1.279 64.447 63.200 -0.052 0.000 1.115 126 S HN 0.663 nan 8.310 nan 0.000 0.459 127 S N 1.262 116.967 115.700 0.008 0.000 2.382 127 S HA -0.106 4.365 4.470 0.001 0.000 0.228 127 S C 1.961 176.592 174.600 0.052 0.000 1.027 127 S CA 1.656 59.896 58.200 0.067 0.000 0.991 127 S CB -0.589 62.691 63.200 0.133 0.000 0.823 127 S HN 0.769 nan 8.310 nan 0.000 0.469 128 S N 1.222 116.936 115.700 0.022 0.000 2.359 128 S HA -0.093 4.378 4.470 0.001 0.000 0.224 128 S C 1.848 176.454 174.600 0.010 0.000 1.035 128 S CA 1.220 59.430 58.200 0.016 0.000 1.018 128 S CB -0.444 62.756 63.200 0.000 0.000 0.876 128 S HN 0.410 nan 8.310 nan 0.000 0.448 129 L N 1.585 122.785 121.223 -0.037 0.000 2.046 129 L HA -0.006 4.335 4.340 0.001 0.000 0.208 129 L C 2.274 179.136 176.870 -0.014 0.000 1.077 129 L CA 1.662 56.458 54.840 -0.074 0.000 0.747 129 L CB -0.808 41.107 42.059 -0.240 0.000 0.896 129 L HN 0.203 nan 8.230 nan 0.000 0.432 130 V N -0.014 119.901 119.914 0.002 0.000 2.255 130 V HA -0.360 3.760 4.120 0.001 0.000 0.247 130 V C 2.662 178.865 176.094 0.181 0.000 1.051 130 V CA 2.353 64.757 62.300 0.173 0.000 1.018 130 V CB -0.656 31.274 31.823 0.179 0.000 0.641 130 V HN 0.481 nan 8.190 nan 0.000 0.445 131 K N -0.387 120.088 120.400 0.126 0.000 2.026 131 K HA -0.250 4.071 4.320 0.001 0.000 0.208 131 K C 2.252 178.892 176.600 0.067 0.000 1.048 131 K CA 1.871 58.218 56.287 0.101 0.000 0.929 131 K CB -0.219 32.327 32.500 0.076 0.000 0.713 131 K HN 0.624 nan 8.250 nan 0.000 0.439 132 E N 0.783 121.028 120.200 0.074 0.000 2.077 132 E HA -0.175 4.175 4.350 0.001 0.000 0.193 132 E C 1.862 178.567 176.600 0.175 0.000 0.989 132 E CA 1.188 57.641 56.400 0.088 0.000 0.800 132 E CB 0.149 29.922 29.700 0.122 0.000 0.746 132 E HN 0.020 nan 8.360 nan 0.000 0.452 133 V N 1.231 121.277 119.914 0.220 0.000 2.307 133 V HA -0.207 3.914 4.120 0.001 0.000 0.245 133 V C 2.511 178.737 176.094 0.220 0.000 1.045 133 V CA 1.719 64.190 62.300 0.284 0.000 1.024 133 V CB -0.718 31.345 31.823 0.400 0.000 0.651 133 V HN 0.473 nan 8.190 nan 0.000 0.449 134 A N 0.254 123.180 122.820 0.176 0.000 1.902 134 A HA -0.208 4.113 4.320 0.001 0.000 0.217 134 A C 2.174 179.790 177.584 0.054 0.000 1.181 134 A CA 2.083 54.192 52.037 0.120 0.000 0.623 134 A CB -0.636 18.437 19.000 0.122 0.000 0.818 134 A HN 0.518 nan 8.150 nan 0.000 0.443 135 L N -1.814 119.396 121.223 -0.021 0.000 2.129 135 L HA -0.151 4.189 4.340 0.001 0.000 0.212 135 L C 1.665 178.394 176.870 -0.235 0.000 1.087 135 L CA 1.898 56.631 54.840 -0.178 0.000 0.757 135 L CB -0.625 41.234 42.059 -0.334 0.000 0.896 135 L HN 0.414 nan 8.230 nan 0.000 0.434 136 Y N 0.431 120.760 120.300 0.048 0.000 2.470 136 Y HA 0.441 4.992 4.550 0.001 0.000 0.284 136 Y C 1.784 177.708 175.900 0.039 0.000 1.188 136 Y CA -0.070 58.054 58.100 0.040 0.000 1.269 136 Y CB -0.178 38.308 38.460 0.043 0.000 1.094 136 Y HN 0.296 nan 8.280 nan 0.000 0.518 137 G N -0.320 108.566 108.800 0.145 0.000 2.143 137 G HA2 -0.232 3.728 3.960 0.001 0.000 0.249 137 G HA3 -0.232 3.728 3.960 0.001 0.000 0.249 137 G C 0.723 175.680 174.900 0.095 0.000 0.981 137 G CA -0.058 45.102 45.100 0.100 0.000 0.665 137 G HN 0.738 nan 8.290 nan 0.000 0.528 138 G N -0.737 108.138 108.800 0.125 0.000 2.572 138 G HA2 0.450 4.410 3.960 0.001 0.000 0.261 138 G HA3 0.450 4.410 3.960 0.001 0.000 0.261 138 G C -0.390 174.541 174.900 0.051 0.000 1.197 138 G CA 0.194 45.350 45.100 0.093 0.000 0.870 138 G HN 0.213 nan 8.290 nan 0.000 0.548 139 D N 0.141 120.532 120.400 -0.015 0.000 2.325 139 D HA 0.122 4.763 4.640 0.001 0.000 0.251 139 D C 1.220 177.407 176.300 -0.187 0.000 1.196 139 D CA -0.320 53.633 54.000 -0.079 0.000 0.866 139 D CB 1.484 42.218 40.800 -0.109 0.000 1.101 139 D HN 0.153 nan 8.370 nan 0.000 0.476 140 V N 1.463 121.317 119.914 -0.101 0.000 3.271 140 V HA 0.132 4.253 4.120 0.001 0.000 0.327 140 V C 1.676 177.699 176.094 -0.119 0.000 1.389 140 V CA -0.216 62.029 62.300 -0.090 0.000 1.156 140 V CB 0.070 32.048 31.823 0.259 0.000 1.103 140 V HN 0.386 nan 8.190 nan 0.000 0.453 141 T N 1.324 115.776 114.554 -0.169 0.000 2.881 141 T HA -0.112 4.238 4.350 0.001 0.000 0.270 141 T C 1.552 176.183 174.700 -0.114 0.000 1.068 141 T CA 2.216 64.256 62.100 -0.100 0.000 1.131 141 T CB -0.190 68.624 68.868 -0.091 0.000 0.871 141 T HN 0.734 nan 8.240 nan 0.000 0.479 142 E N -0.867 119.160 120.200 -0.287 0.000 2.502 142 E HA -0.018 4.333 4.350 0.001 0.000 0.194 142 E C 1.040 177.664 176.600 0.039 0.000 1.062 142 E CA 0.232 56.513 56.400 -0.198 0.000 0.867 142 E CB 0.200 29.701 29.700 -0.330 0.000 0.888 142 E HN 0.612 nan 8.360 nan 0.000 0.510 143 W N 0.524 121.897 121.300 0.122 0.000 2.940 143 W HA 0.174 4.835 4.660 0.001 0.000 0.297 143 W C 0.597 177.144 176.519 0.047 0.000 1.149 143 W CA -0.015 57.407 57.345 0.127 0.000 1.564 143 W CB 0.330 29.853 29.460 0.105 0.000 1.010 143 W HN -0.222 nan 8.180 nan 0.000 0.578 144 V N -1.984 118.073 119.914 0.238 0.000 3.007 144 V HA 0.673 4.793 4.120 0.001 0.000 0.311 144 V C -2.720 173.422 176.094 0.080 0.000 1.120 144 V CA -3.239 59.139 62.300 0.131 0.000 0.980 144 V CB 1.589 33.495 31.823 0.138 0.000 1.033 144 V HN -0.389 nan 8.190 nan 0.000 0.429 145 P HA 0.278 nan 4.420 nan 0.000 0.269 145 P C -2.216 175.102 177.300 0.029 0.000 1.215 145 P CA -1.142 61.976 63.100 0.031 0.000 0.780 145 P CB -0.012 31.695 31.700 0.011 0.000 0.898 146 P HA -0.215 nan 4.420 nan 0.000 0.216 146 P C 1.120 178.431 177.300 0.020 0.000 1.154 146 P CA 1.651 64.764 63.100 0.021 0.000 0.865 146 P CB -0.085 31.624 31.700 0.015 0.000 0.789 147 E N -0.692 119.514 120.200 0.010 0.000 2.118 147 E HA -0.131 4.220 4.350 0.001 0.000 0.195 147 E C 1.995 178.597 176.600 0.003 0.000 0.992 147 E CA 1.126 57.528 56.400 0.003 0.000 0.804 147 E CB -1.005 28.688 29.700 -0.012 0.000 0.741 147 E HN 0.080 nan 8.360 nan 0.000 0.458 148 V N 0.712 120.627 119.914 0.002 0.000 2.407 148 V HA -0.177 3.944 4.120 0.001 0.000 0.245 148 V C 2.209 178.339 176.094 0.061 0.000 1.041 148 V CA 1.509 63.810 62.300 0.001 0.000 1.040 148 V CB -0.766 31.057 31.823 -0.001 0.000 0.671 148 V HN 0.352 nan 8.190 nan 0.000 0.455 149 A N 0.023 122.881 122.820 0.064 0.000 1.883 149 A HA -0.256 4.065 4.320 0.001 0.000 0.217 149 A C 2.401 180.030 177.584 0.075 0.000 1.186 149 A CA 1.853 53.935 52.037 0.074 0.000 0.624 149 A CB -0.549 18.481 19.000 0.051 0.000 0.822 149 A HN 0.346 nan 8.150 nan 0.000 0.444 150 R N -0.403 120.132 120.500 0.059 0.000 2.082 150 R HA -0.137 4.204 4.340 0.001 0.000 0.234 150 R C 2.481 178.835 176.300 0.090 0.000 1.136 150 R CA 1.798 57.934 56.100 0.059 0.000 0.935 150 R CB -1.209 29.117 30.300 0.043 0.000 0.842 150 R HN 0.501 nan 8.270 nan 0.000 0.430 151 A N 0.898 123.782 122.820 0.108 0.000 1.940 151 A HA -0.139 4.182 4.320 0.001 0.000 0.219 151 A C 2.499 180.268 177.584 0.308 0.000 1.176 151 A CA 1.268 53.423 52.037 0.197 0.000 0.631 151 A CB -0.582 18.507 19.000 0.148 0.000 0.814 151 A HN 0.294 nan 8.150 nan 0.000 0.446 152 L N -0.265 121.129 121.223 0.284 0.000 2.046 152 L HA -0.213 4.127 4.340 0.001 0.000 0.208 152 L C 2.674 179.619 176.870 0.126 0.000 1.077 152 L CA 1.550 56.543 54.840 0.256 0.000 0.747 152 L CB -0.596 41.590 42.059 0.212 0.000 0.896 152 L HN 0.587 nan 8.230 nan 0.000 0.432 153 N N -0.044 118.717 118.700 0.101 0.000 2.069 153 N HA -0.236 4.505 4.740 0.001 0.000 0.191 153 N C 1.753 177.291 175.510 0.046 0.000 1.031 153 N CA 1.460 54.547 53.050 0.062 0.000 0.852 153 N CB 0.103 38.622 38.487 0.054 0.000 1.018 153 N HN 0.273 nan 8.380 nan 0.000 0.423 154 E N 1.150 121.386 120.200 0.061 0.000 2.038 154 E HA -0.176 4.175 4.350 0.001 0.000 0.195 154 E C 1.882 178.491 176.600 0.015 0.000 1.000 154 E CA 1.030 57.456 56.400 0.043 0.000 0.803 154 E CB -0.338 29.399 29.700 0.062 0.000 0.750 154 E HN 0.227 nan 8.360 nan 0.000 0.448 155 K N 0.667 121.071 120.400 0.006 0.000 2.103 155 K HA -0.075 4.246 4.320 0.001 0.000 0.207 155 K C 1.965 178.515 176.600 -0.084 0.000 1.048 155 K CA 0.778 57.011 56.287 -0.090 0.000 0.930 155 K CB -0.274 32.073 32.500 -0.254 0.000 0.716 155 K HN 0.079 nan 8.250 nan 0.000 0.444 156 L N 0.164 121.359 121.223 -0.047 0.000 2.599 156 L HA 0.004 4.345 4.340 0.001 0.000 0.230 156 L C 1.679 178.531 176.870 -0.030 0.000 1.141 156 L CA 0.329 55.142 54.840 -0.046 0.000 0.877 156 L CB -0.081 41.957 42.059 -0.034 0.000 1.009 156 L HN 0.053 nan 8.230 nan 0.000 0.447 157 K N 0.229 120.617 120.400 -0.020 0.000 2.172 157 K HA 0.123 4.444 4.320 0.001 0.000 0.203 157 K C 0.644 177.232 176.600 -0.020 0.000 1.040 157 K CA 0.011 56.291 56.287 -0.013 0.000 0.974 157 K CB 0.110 32.610 32.500 -0.001 0.000 0.857 157 K HN 0.248 nan 8.250 nan 0.000 0.464 158 E N 0.000 120.185 120.200 -0.025 0.000 2.725 158 E HA 0.000 4.351 4.350 0.001 0.000 0.291 158 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 158 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440