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 1z1p_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGIT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.025 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 3 K N 0.432 120.814 120.400 -0.031 0.000 1.974 3 K HA -0.134 4.185 4.320 -0.002 0.000 0.231 3 K C 2.103 178.690 176.600 -0.021 0.000 1.035 3 K CA 2.407 58.674 56.287 -0.035 0.000 1.044 3 K CB -1.538 30.941 32.500 -0.036 0.000 0.738 3 K HN 0.751 nan 8.250 nan 0.000 0.447 4 G N 0.714 109.517 108.800 0.005 0.000 2.505 4 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.220 4 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.220 4 G C 1.406 176.422 174.900 0.194 0.000 1.145 4 G CA 1.383 46.538 45.100 0.092 0.000 0.761 4 G HN 0.725 nan 8.290 nan 0.000 0.571 5 E N 0.169 120.441 120.200 0.121 0.000 2.147 5 E HA -0.203 4.146 4.350 -0.002 0.000 0.199 5 E C 2.162 178.853 176.600 0.151 0.000 1.005 5 E CA 1.257 57.742 56.400 0.142 0.000 0.810 5 E CB -0.007 29.711 29.700 0.030 0.000 0.736 5 E HN 0.393 nan 8.360 nan 0.000 0.460 6 E N 0.109 120.341 120.200 0.053 0.000 2.347 6 E HA -0.107 4.242 4.350 -0.002 0.000 0.196 6 E C 2.034 178.601 176.600 -0.054 0.000 1.008 6 E CA 0.408 56.809 56.400 0.002 0.000 0.852 6 E CB -0.071 29.608 29.700 -0.035 0.000 0.783 6 E HN 0.428 nan 8.360 nan 0.000 0.505 7 L N -0.666 120.484 121.223 -0.122 0.000 2.478 7 L HA 0.007 4.346 4.340 -0.002 0.000 0.223 7 L C 1.008 177.584 176.870 -0.490 0.000 1.140 7 L CA 0.463 55.059 54.840 -0.407 0.000 0.842 7 L CB -0.121 41.502 42.059 -0.726 0.000 0.953 7 L HN 0.004 nan 8.230 nan 0.000 0.452 8 F N -1.665 118.316 119.950 0.052 0.000 2.654 8 F HA 0.063 4.589 4.527 -0.001 0.000 0.303 8 F C 2.181 178.031 175.800 0.082 0.000 1.099 8 F CA 0.091 58.151 58.000 0.100 0.000 1.270 8 F CB -0.265 38.759 39.000 0.040 0.000 1.024 8 F HN -0.016 nan 8.300 nan 0.000 0.548 9 T N -2.622 112.015 114.554 0.138 0.000 2.962 9 T HA 0.184 4.533 4.350 -0.002 0.000 0.270 9 T C 1.263 176.018 174.700 0.090 0.000 1.088 9 T CA 0.915 63.071 62.100 0.093 0.000 1.127 9 T CB -0.235 68.660 68.868 0.046 0.000 0.883 9 T HN 0.221 nan 8.240 nan 0.000 0.493 10 G N 0.353 109.217 108.800 0.106 0.000 3.209 10 G HA2 0.564 4.523 3.960 -0.002 0.000 0.236 10 G HA3 0.564 4.523 3.960 -0.002 0.000 0.236 10 G C -1.133 173.864 174.900 0.162 0.000 1.329 10 G CA -0.758 44.410 45.100 0.114 0.000 1.015 10 G HN 0.199 nan 8.290 nan 0.000 0.571 11 V N 0.341 120.336 119.914 0.136 0.000 2.488 11 V HA 0.376 4.495 4.120 -0.002 0.000 0.277 11 V C -0.099 176.071 176.094 0.127 0.000 1.046 11 V CA -0.225 62.153 62.300 0.130 0.000 0.986 11 V CB 0.993 32.865 31.823 0.083 0.000 0.989 11 V HN 0.371 nan 8.190 nan 0.000 0.475 12 V N 7.935 127.950 119.914 0.168 0.000 2.495 12 V HA 0.427 4.546 4.120 -0.002 0.000 0.298 12 V C -2.177 173.963 176.094 0.075 0.000 1.031 12 V CA -1.870 60.547 62.300 0.195 0.000 0.871 12 V CB 2.144 34.224 31.823 0.428 0.000 0.988 12 V HN 0.741 nan 8.190 nan 0.000 0.432 13 P HA 0.402 nan 4.420 nan 0.000 0.275 13 P C -0.940 176.353 177.300 -0.013 0.000 1.227 13 P CA -0.015 63.081 63.100 -0.007 0.000 0.781 13 P CB 1.310 33.015 31.700 0.008 0.000 0.906 14 I N 2.876 123.404 120.570 -0.070 0.000 2.569 14 I HA 0.424 4.593 4.170 -0.002 0.000 0.296 14 I C -0.005 176.080 176.117 -0.052 0.000 1.028 14 I CA -1.010 60.256 61.300 -0.055 0.000 1.082 14 I CB 1.973 39.904 38.000 -0.115 0.000 1.264 14 I HN 0.118 nan 8.210 nan 0.000 0.429 15 L N 6.059 127.272 121.223 -0.016 0.000 2.386 15 L HA 0.705 5.044 4.340 -0.002 0.000 0.271 15 L C -1.111 175.784 176.870 0.043 0.000 0.993 15 L CA -0.910 53.928 54.840 -0.003 0.000 0.819 15 L CB 2.361 44.422 42.059 0.003 0.000 1.294 15 L HN 0.237 nan 8.230 nan 0.000 0.414 16 V N 1.901 121.865 119.914 0.083 0.000 2.638 16 V HA 0.523 4.642 4.120 -0.002 0.000 0.306 16 V C -0.782 175.407 176.094 0.159 0.000 1.052 16 V CA -0.667 61.730 62.300 0.161 0.000 0.885 16 V CB 2.211 34.236 31.823 0.338 0.000 0.999 16 V HN 0.618 nan 8.190 nan 0.000 0.424 17 E N 4.392 124.665 120.200 0.121 0.000 2.241 17 E HA 0.565 4.914 4.350 -0.002 0.000 0.263 17 E C -1.335 175.309 176.600 0.073 0.000 0.882 17 E CA -0.386 56.072 56.400 0.096 0.000 0.769 17 E CB 3.079 32.814 29.700 0.058 0.000 1.185 17 E HN 0.667 nan 8.360 nan 0.000 0.415 18 L N 2.189 123.451 121.223 0.066 0.000 2.401 18 L HA 0.565 4.904 4.340 -0.002 0.000 0.266 18 L C -1.343 175.473 176.870 -0.091 0.000 0.991 18 L CA -0.611 54.229 54.840 -0.000 0.000 0.818 18 L CB 1.869 43.944 42.059 0.025 0.000 1.321 18 L HN 0.229 nan 8.230 nan 0.000 0.413 19 D N 3.361 123.658 120.400 -0.173 0.000 2.375 19 D HA 0.663 5.302 4.640 -0.002 0.000 0.247 19 D C -0.449 175.564 176.300 -0.478 0.000 1.061 19 D CA -0.035 53.792 54.000 -0.289 0.000 0.834 19 D CB 2.313 43.006 40.800 -0.179 0.000 1.247 19 D HN 0.781 nan 8.370 nan 0.000 0.489 20 G N 0.413 108.645 108.800 -0.947 0.000 2.574 20 G HA2 0.499 4.458 3.960 -0.002 0.000 0.299 20 G HA3 0.499 4.458 3.960 -0.002 0.000 0.299 20 G C -1.498 172.939 174.900 -0.771 0.000 1.298 20 G CA -0.483 43.962 45.100 -1.091 0.000 0.952 20 G HN 0.296 nan 8.290 nan 0.000 0.477 21 D N 0.307 120.520 120.400 -0.312 0.000 2.602 21 D HA 0.377 5.016 4.640 -0.002 0.000 0.245 21 D C -1.259 175.079 176.300 0.063 0.000 1.325 21 D CA -0.236 53.725 54.000 -0.064 0.000 0.952 21 D CB 1.879 42.640 40.800 -0.066 0.000 1.317 21 D HN 0.169 nan 8.370 nan 0.000 0.577 22 V N 4.503 124.526 119.914 0.182 0.000 2.378 22 V HA 0.296 4.415 4.120 -0.002 0.000 0.288 22 V C 0.318 176.522 176.094 0.182 0.000 1.016 22 V CA -0.799 61.589 62.300 0.146 0.000 0.840 22 V CB 1.130 32.950 31.823 -0.004 0.000 0.994 22 V HN 0.660 nan 8.190 nan 0.000 0.431 23 N N 4.214 123.031 118.700 0.194 0.000 2.710 23 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 23 N C 1.199 176.717 175.510 0.014 0.000 1.059 23 N CA 1.810 54.954 53.050 0.156 0.000 0.720 23 N CB -0.998 37.627 38.487 0.231 0.000 0.983 23 N HN 1.419 nan 8.380 nan 0.000 0.544 24 G N -1.983 106.811 108.800 -0.009 0.000 2.225 24 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.254 24 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.254 24 G C -0.207 174.596 174.900 -0.163 0.000 0.988 24 G CA 0.343 45.379 45.100 -0.107 0.000 0.625 24 G HN 0.649 nan 8.290 nan 0.000 0.527 25 H N 1.852 120.949 119.070 0.045 0.000 3.015 25 H HA 0.325 4.880 4.556 -0.002 0.000 0.268 25 H C 0.512 175.930 175.328 0.151 0.000 1.113 25 H CA 0.349 56.435 56.048 0.064 0.000 1.479 25 H CB 0.469 30.241 29.762 0.018 0.000 1.493 25 H HN 0.353 nan 8.280 nan 0.000 0.486 26 K N 4.078 124.583 120.400 0.175 0.000 2.172 26 K HA 0.377 4.696 4.320 -0.002 0.000 0.276 26 K C -0.404 176.319 176.600 0.206 0.000 1.013 26 K CA -0.432 55.918 56.287 0.104 0.000 0.913 26 K CB 1.191 33.694 32.500 0.004 0.000 1.055 26 K HN 0.389 nan 8.250 nan 0.000 0.461 27 F N -2.180 117.744 119.950 -0.043 0.000 2.741 27 F HA 0.605 5.131 4.527 -0.002 0.000 0.313 27 F C -1.105 174.669 175.800 -0.044 0.000 1.153 27 F CA -1.003 56.967 58.000 -0.049 0.000 0.931 27 F CB 1.348 40.292 39.000 -0.092 0.000 1.335 27 F HN 0.245 nan 8.300 nan 0.000 0.460 28 S N 0.529 116.294 115.700 0.107 0.000 2.569 28 S HA 0.847 5.316 4.470 -0.002 0.000 0.280 28 S C -1.587 173.129 174.600 0.193 0.000 1.111 28 S CA -0.757 57.462 58.200 0.032 0.000 0.887 28 S CB 2.201 65.412 63.200 0.019 0.000 1.095 28 S HN 0.661 nan 8.310 nan 0.000 0.476 29 V N 1.833 121.861 119.914 0.189 0.000 2.760 29 V HA 0.627 4.746 4.120 -0.002 0.000 0.309 29 V C -0.625 175.628 176.094 0.266 0.000 1.077 29 V CA -0.562 61.917 62.300 0.298 0.000 0.910 29 V CB 2.225 34.272 31.823 0.373 0.000 1.008 29 V HN 0.856 nan 8.190 nan 0.000 0.424 30 S N 2.116 117.984 115.700 0.280 0.000 2.482 30 S HA 0.869 5.338 4.470 -0.002 0.000 0.303 30 S C 0.124 174.863 174.600 0.231 0.000 1.091 30 S CA -0.443 57.882 58.200 0.208 0.000 1.057 30 S CB 1.857 65.132 63.200 0.126 0.000 1.031 30 S HN 1.138 nan 8.310 nan 0.000 0.485 31 G N 1.476 110.375 108.800 0.165 0.000 2.563 31 G HA2 0.733 4.692 3.960 -0.002 0.000 0.302 31 G HA3 0.733 4.692 3.960 -0.002 0.000 0.302 31 G C -1.592 173.202 174.900 -0.177 0.000 1.301 31 G CA -0.661 44.374 45.100 -0.108 0.000 0.965 31 G HN 0.582 nan 8.290 nan 0.000 0.480 32 E N -0.803 119.210 120.200 -0.312 0.000 2.366 32 E HA 0.685 5.034 4.350 -0.002 0.000 0.278 32 E C -0.103 176.337 176.600 -0.267 0.000 0.923 32 E CA -0.694 55.579 56.400 -0.211 0.000 0.761 32 E CB 2.744 32.361 29.700 -0.137 0.000 1.231 32 E HN 0.993 nan 8.360 nan 0.000 0.443 33 G N 1.203 109.881 108.800 -0.202 0.000 2.392 33 G HA2 0.336 4.295 3.960 -0.002 0.000 0.260 33 G HA3 0.336 4.295 3.960 -0.002 0.000 0.260 33 G C -1.706 173.085 174.900 -0.182 0.000 1.226 33 G CA -0.598 44.378 45.100 -0.206 0.000 0.913 33 G HN 0.583 nan 8.290 nan 0.000 0.483 34 E N -1.284 118.785 120.200 -0.218 0.000 2.412 34 E HA 0.627 4.976 4.350 -0.002 0.000 0.279 34 E C -0.580 175.792 176.600 -0.379 0.000 0.984 34 E CA -0.925 55.333 56.400 -0.236 0.000 0.788 34 E CB 1.986 31.607 29.700 -0.131 0.000 1.277 34 E HN 1.250 nan 8.360 nan 0.000 0.455 35 G N 0.494 108.958 108.800 -0.561 0.000 2.542 35 G HA2 0.469 4.428 3.960 -0.002 0.000 0.311 35 G HA3 0.469 4.428 3.960 -0.002 0.000 0.311 35 G C -1.578 173.232 174.900 -0.150 0.000 1.298 35 G CA -0.482 44.131 45.100 -0.810 0.000 0.973 35 G HN 0.439 nan 8.290 nan 0.000 0.487 36 D N 1.359 121.810 120.400 0.085 0.000 2.378 36 D HA 0.449 5.088 4.640 -0.002 0.000 0.265 36 D C 1.197 177.680 176.300 0.306 0.000 1.229 36 D CA -0.084 54.073 54.000 0.261 0.000 0.914 36 D CB 1.256 42.219 40.800 0.271 0.000 1.140 36 D HN 0.372 nan 8.370 nan 0.000 0.516 37 A N 2.084 125.154 122.820 0.416 0.000 2.024 37 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 37 A C 2.005 179.641 177.584 0.086 0.000 1.164 37 A CA 1.708 53.915 52.037 0.284 0.000 0.643 37 A CB -0.435 18.718 19.000 0.255 0.000 0.806 37 A HN 0.529 nan 8.150 nan 0.000 0.451 38 T N -1.277 113.249 114.554 -0.046 0.000 2.778 38 T HA -0.174 4.175 4.350 -0.002 0.000 0.269 38 T C 0.837 175.199 174.700 -0.563 0.000 1.050 38 T CA 1.861 63.741 62.100 -0.367 0.000 1.137 38 T CB -0.392 68.097 68.868 -0.631 0.000 0.860 38 T HN 0.682 nan 8.240 nan 0.000 0.468 39 Y N -0.418 119.971 120.300 0.148 0.000 2.612 39 Y HA 0.473 5.022 4.550 -0.002 0.000 0.250 39 Y C 1.595 177.616 175.900 0.201 0.000 1.175 39 Y CA -0.923 57.267 58.100 0.151 0.000 1.205 39 Y CB -0.095 38.463 38.460 0.164 0.000 1.201 39 Y HN 0.185 nan 8.280 nan 0.000 0.532 40 G N 1.482 110.420 108.800 0.230 0.000 2.321 40 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.287 40 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.287 40 G C 0.204 175.244 174.900 0.233 0.000 1.018 40 G CA 0.595 45.818 45.100 0.205 0.000 0.855 40 G HN 0.383 nan 8.290 nan 0.000 0.507 41 K N -0.304 120.233 120.400 0.227 0.000 2.206 41 K HA 0.740 5.059 4.320 -0.002 0.000 0.264 41 K C -0.159 176.353 176.600 -0.147 0.000 0.967 41 K CA -0.911 55.385 56.287 0.015 0.000 0.844 41 K CB 0.654 33.274 32.500 0.199 0.000 1.099 41 K HN 0.163 nan 8.250 nan 0.000 0.441 42 L N 3.080 124.111 121.223 -0.321 0.000 2.386 42 L HA 0.468 4.807 4.340 -0.002 0.000 0.271 42 L C -0.730 175.959 176.870 -0.303 0.000 0.993 42 L CA -0.797 53.863 54.840 -0.299 0.000 0.819 42 L CB 2.377 44.297 42.059 -0.232 0.000 1.294 42 L HN 0.785 nan 8.230 nan 0.000 0.414 43 T N 1.131 115.534 114.554 -0.253 0.000 2.937 43 T HA 0.832 5.181 4.350 -0.002 0.000 0.297 43 T C -0.822 173.747 174.700 -0.218 0.000 0.991 43 T CA -0.605 61.369 62.100 -0.210 0.000 0.990 43 T CB 1.389 70.156 68.868 -0.168 0.000 0.991 43 T HN 0.265 nan 8.240 nan 0.000 0.440 44 L N 1.405 122.491 121.223 -0.228 0.000 2.479 44 L HA 0.721 5.060 4.340 -0.002 0.000 0.255 44 L C -0.692 175.934 176.870 -0.408 0.000 1.026 44 L CA -0.905 53.712 54.840 -0.371 0.000 0.842 44 L CB 2.662 44.401 42.059 -0.533 0.000 1.444 44 L HN 0.758 nan 8.230 nan 0.000 0.409 45 K N 0.952 121.035 120.400 -0.528 0.000 2.426 45 K HA 0.684 5.004 4.320 -0.002 0.000 0.254 45 K C -1.858 174.409 176.600 -0.555 0.000 0.936 45 K CA -0.354 55.706 56.287 -0.379 0.000 0.801 45 K CB 1.113 33.498 32.500 -0.192 0.000 1.139 45 K HN 0.360 nan 8.250 nan 0.000 0.424 46 F N 3.990 123.887 119.950 -0.088 0.000 2.480 46 F HA 0.528 5.054 4.527 -0.001 0.000 0.329 46 F C -0.240 175.562 175.800 0.004 0.000 1.091 46 F CA -1.008 56.979 58.000 -0.022 0.000 0.972 46 F CB 1.340 40.340 39.000 0.000 0.000 1.150 46 F HN 0.261 nan 8.300 nan 0.000 0.467 47 I N 1.857 122.646 120.570 0.365 0.000 2.582 47 I HA 0.249 4.418 4.170 -0.002 0.000 0.292 47 I C -0.906 175.507 176.117 0.493 0.000 1.066 47 I CA -0.751 60.773 61.300 0.372 0.000 1.053 47 I CB 1.879 39.996 38.000 0.195 0.000 1.241 47 I HN 0.607 nan 8.210 nan 0.000 0.421 48 C N 4.897 124.518 119.300 0.535 0.000 2.442 48 C HA 0.338 4.797 4.460 -0.002 0.000 0.362 48 C C 1.792 176.920 174.990 0.230 0.000 1.242 48 C CA 0.169 59.394 59.018 0.345 0.000 1.741 48 C CB -1.058 26.812 27.740 0.215 0.000 2.378 48 C HN 0.979 nan 8.230 nan 0.000 0.549 49 T N 0.781 115.448 114.554 0.188 0.000 3.113 49 T HA -0.055 4.294 4.350 -0.002 0.000 0.256 49 T C 1.206 175.966 174.700 0.101 0.000 1.131 49 T CA 1.193 63.370 62.100 0.129 0.000 1.074 49 T CB -0.375 68.557 68.868 0.107 0.000 0.944 49 T HN 0.841 nan 8.240 nan 0.000 0.516 50 T N -2.359 112.261 114.554 0.111 0.000 3.069 50 T HA 0.616 4.965 4.350 -0.002 0.000 0.252 50 T C 1.314 176.059 174.700 0.075 0.000 1.053 50 T CA 0.177 62.330 62.100 0.088 0.000 0.964 50 T CB 0.182 69.112 68.868 0.104 0.000 1.005 50 T HN 0.810 nan 8.240 nan 0.000 0.532 51 G N 1.647 110.494 108.800 0.079 0.000 2.254 51 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.193 51 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.193 51 G C -1.139 173.788 174.900 0.046 0.000 1.233 51 G CA -0.486 44.648 45.100 0.058 0.000 1.290 51 G HN 0.553 nan 8.290 nan 0.000 0.517 52 K N 0.691 121.094 120.400 0.005 0.000 2.276 52 K HA 0.553 4.873 4.320 -0.002 0.000 0.283 52 K C -0.166 176.357 176.600 -0.128 0.000 1.044 52 K CA -0.657 55.603 56.287 -0.045 0.000 0.944 52 K CB 0.972 33.430 32.500 -0.069 0.000 1.012 52 K HN 0.505 nan 8.250 nan 0.000 0.472 53 L N 7.834 128.917 121.223 -0.233 0.000 2.462 53 L HA 0.137 4.476 4.340 -0.002 0.000 0.272 53 L C -1.667 174.939 176.870 -0.440 0.000 1.166 53 L CA -1.155 53.378 54.840 -0.512 0.000 0.880 53 L CB 0.925 42.444 42.059 -0.901 0.000 1.142 53 L HN 0.663 nan 8.230 nan 0.000 0.473 54 P HA -0.008 nan 4.420 nan 0.000 0.245 54 P C -0.343 176.630 177.300 -0.546 0.000 1.212 54 P CA 0.533 63.369 63.100 -0.439 0.000 0.774 54 P CB 0.097 31.547 31.700 -0.417 0.000 0.999 55 V N -5.353 114.154 119.914 -0.679 0.000 3.141 55 V HA 0.707 4.826 4.120 -0.002 0.000 0.312 55 V C -3.235 172.515 176.094 -0.573 0.000 1.157 55 V CA -3.359 58.501 62.300 -0.734 0.000 1.041 55 V CB 1.370 32.823 31.823 -0.617 0.000 1.071 55 V HN -0.351 nan 8.190 nan 0.000 0.441 56 P HA 0.250 nan 4.420 nan 0.000 0.276 56 P C -0.145 177.095 177.300 -0.100 0.000 1.230 56 P CA 0.122 63.121 63.100 -0.169 0.000 0.776 56 P CB 0.476 32.103 31.700 -0.122 0.000 0.888 57 W N 4.214 125.538 121.300 0.040 0.000 2.305 57 W HA -0.167 4.492 4.660 -0.002 0.000 0.308 57 W C -0.683 175.872 176.519 0.059 0.000 1.226 57 W CA 1.543 58.927 57.345 0.064 0.000 1.253 57 W CB -2.435 27.146 29.460 0.203 0.000 1.146 57 W HN 0.554 nan 8.180 nan 0.000 0.507 58 P HA -0.193 nan 4.420 nan 0.000 0.219 58 P C 1.599 179.079 177.300 0.300 0.000 1.146 58 P CA 2.723 66.006 63.100 0.306 0.000 0.808 58 P CB -0.501 31.367 31.700 0.281 0.000 0.779 59 T N -3.814 110.781 114.554 0.069 0.000 3.035 59 T HA -0.016 4.333 4.350 -0.002 0.000 0.268 59 T C 1.472 176.447 174.700 0.458 0.000 1.109 59 T CA 0.806 63.027 62.100 0.201 0.000 1.119 59 T CB -0.916 67.959 68.868 0.012 0.000 0.900 59 T HN 0.078 nan 8.240 nan 0.000 0.503 60 L N 0.262 121.660 121.223 0.292 0.000 2.585 60 L HA 0.238 4.577 4.340 -0.002 0.000 0.226 60 L C 2.509 179.470 176.870 0.152 0.000 1.113 60 L CA -0.108 54.865 54.840 0.221 0.000 0.876 60 L CB -0.157 41.953 42.059 0.085 0.000 1.072 60 L HN 0.121 nan 8.230 nan 0.000 0.468 61 V N 0.792 120.799 119.914 0.154 0.000 2.252 61 V HA -0.355 3.764 4.120 -0.002 0.000 0.249 61 V C 2.817 178.937 176.094 0.043 0.000 1.056 61 V CA 2.843 65.124 62.300 -0.032 0.000 1.022 61 V CB -0.961 30.660 31.823 -0.337 0.000 0.641 61 V HN 0.683 nan 8.190 nan 0.000 0.445 62 T N -3.084 111.607 114.554 0.227 0.000 2.788 62 T HA -0.223 4.126 4.350 -0.002 0.000 0.268 62 T C 1.768 176.628 174.700 0.266 0.000 1.044 62 T CA 2.072 64.344 62.100 0.286 0.000 1.139 62 T CB -0.781 68.371 68.868 0.473 0.000 0.867 62 T HN 0.468 nan 8.240 nan 0.000 0.454 63 T N 2.106 116.816 114.554 0.261 0.000 2.777 63 T HA 0.200 4.549 4.350 -0.002 0.000 0.266 63 T C 1.039 175.815 174.700 0.128 0.000 1.040 63 T CA 0.584 62.805 62.100 0.202 0.000 1.141 63 T CB -0.469 68.507 68.868 0.180 0.000 0.868 63 T HN 0.314 nan 8.240 nan 0.000 0.444 69 Q N 0.400 120.142 119.800 -0.096 0.000 2.541 69 Q HA -0.067 4.272 4.340 -0.002 0.000 0.215 69 Q C 2.021 177.689 176.000 -0.553 0.000 0.977 69 Q CA 1.574 57.075 55.803 -0.503 0.000 0.934 69 Q CB -0.088 27.986 28.738 -1.108 0.000 0.988 69 Q HN 1.123 nan 8.270 nan 0.000 0.521 70 C N -1.733 117.402 119.300 -0.275 0.000 2.472 70 C HA 0.038 4.497 4.460 -0.002 0.000 0.278 70 C C 1.586 176.113 174.990 -0.772 0.000 1.447 70 C CA -0.366 58.393 59.018 -0.431 0.000 1.773 70 C CB -1.250 26.226 27.740 -0.440 0.000 1.793 70 C HN 0.260 nan 8.230 nan 0.000 0.544 71 F N 2.154 121.985 119.950 -0.197 0.000 2.797 71 F HA 0.213 4.739 4.527 -0.001 0.000 0.302 71 F C 1.545 177.311 175.800 -0.057 0.000 1.130 71 F CA -0.024 57.921 58.000 -0.091 0.000 1.387 71 F CB -0.479 38.527 39.000 0.009 0.000 1.107 71 F HN 0.040 nan 8.300 nan 0.000 0.577 72 S N 0.869 116.588 115.700 0.031 0.000 2.572 72 S HA 0.109 4.579 4.470 -0.002 0.000 0.279 72 S C 0.489 175.145 174.600 0.093 0.000 1.341 72 S CA -0.588 57.631 58.200 0.031 0.000 1.043 72 S CB 0.621 63.810 63.200 -0.019 0.000 0.887 72 S HN 0.253 nan 8.310 nan 0.000 0.516 73 R N 1.914 122.434 120.500 0.033 0.000 2.216 73 R HA 0.190 4.529 4.340 -0.002 0.000 0.332 73 R C -1.587 174.693 176.300 -0.033 0.000 1.056 73 R CA -0.185 55.940 56.100 0.040 0.000 0.901 73 R CB 0.166 30.481 30.300 0.025 0.000 1.039 73 R HN 0.581 nan 8.270 nan 0.000 0.456 74 Y N 6.273 126.545 120.300 -0.047 0.000 2.335 74 Y HA 0.305 4.854 4.550 -0.002 0.000 0.339 74 Y C -1.769 174.080 175.900 -0.085 0.000 0.987 74 Y CA -2.329 55.728 58.100 -0.071 0.000 1.140 74 Y CB 1.461 39.881 38.460 -0.066 0.000 1.173 74 Y HN 0.604 nan 8.280 nan 0.000 0.486 75 P HA -0.079 nan 4.420 nan 0.000 0.267 75 P C 0.499 177.797 177.300 -0.004 0.000 1.201 75 P CA 0.358 63.447 63.100 -0.020 0.000 0.775 75 P CB 0.852 32.519 31.700 -0.054 0.000 0.854 76 D N 1.341 121.782 120.400 0.068 0.000 2.133 76 D HA -0.278 4.361 4.640 -0.002 0.000 0.192 76 D C 1.526 177.866 176.300 0.066 0.000 1.001 76 D CA 1.466 55.505 54.000 0.065 0.000 0.844 76 D CB -0.220 40.628 40.800 0.080 0.000 0.944 76 D HN 0.575 nan 8.370 nan 0.000 0.447 77 H N -0.640 118.450 119.070 0.033 0.000 2.561 77 H HA 0.000 4.555 4.556 -0.002 0.000 0.278 77 H C 1.306 176.679 175.328 0.074 0.000 1.014 77 H CA 0.656 56.727 56.048 0.039 0.000 1.211 77 H CB -0.363 29.418 29.762 0.032 0.000 1.365 77 H HN 0.346 nan 8.280 nan 0.000 0.594 78 M N 0.172 119.577 119.600 -0.325 0.000 2.313 78 M HA 0.100 4.579 4.480 -0.002 0.000 0.273 78 M C 1.362 177.686 176.300 0.040 0.000 1.049 78 M CA -0.233 55.005 55.300 -0.103 0.000 1.004 78 M CB 0.574 33.051 32.600 -0.204 0.000 1.461 78 M HN -0.092 nan 8.290 nan 0.000 0.514 79 K N 1.382 121.766 120.400 -0.027 0.000 2.189 79 K HA -0.192 4.127 4.320 -0.002 0.000 0.207 79 K C 1.651 178.134 176.600 -0.196 0.000 1.046 79 K CA 1.466 57.703 56.287 -0.083 0.000 0.928 79 K CB -0.536 31.928 32.500 -0.060 0.000 0.720 79 K HN 0.564 nan 8.250 nan 0.000 0.458 80 R N 0.127 120.472 120.500 -0.259 0.000 2.323 80 R HA -0.007 4.332 4.340 -0.002 0.000 0.198 80 R C 0.630 176.615 176.300 -0.526 0.000 0.988 80 R CA 0.814 56.684 56.100 -0.383 0.000 1.041 80 R CB -0.158 29.890 30.300 -0.419 0.000 0.926 80 R HN 0.261 nan 8.270 nan 0.000 0.476 81 H N -0.188 118.763 119.070 -0.198 0.000 2.672 81 H HA 0.120 4.675 4.556 -0.002 0.000 0.277 81 H C -0.476 174.644 175.328 -0.345 0.000 1.074 81 H CA -0.416 55.497 56.048 -0.225 0.000 1.173 81 H CB 0.525 30.096 29.762 -0.318 0.000 1.558 81 H HN 0.181 nan 8.280 nan 0.000 0.539 82 D N 1.134 121.217 120.400 -0.528 0.000 2.517 82 D HA -0.060 4.579 4.640 -0.002 0.000 0.220 82 D C 1.070 177.137 176.300 -0.387 0.000 1.158 82 D CA -0.439 53.045 54.000 -0.859 0.000 0.992 82 D CB -0.442 39.759 40.800 -0.998 0.000 1.058 82 D HN 0.109 nan 8.370 nan 0.000 0.516 83 F N 3.258 122.945 119.950 -0.437 0.000 2.134 83 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 83 F C 1.210 176.773 175.800 -0.396 0.000 1.097 83 F CA 1.354 59.096 58.000 -0.431 0.000 1.264 83 F CB -0.218 38.436 39.000 -0.578 0.000 1.001 83 F HN 0.185 nan 8.300 nan 0.000 0.479 84 F N 1.214 121.047 119.950 -0.195 0.000 2.043 84 F HA -0.211 4.315 4.527 -0.001 0.000 0.297 84 F C 2.436 178.101 175.800 -0.226 0.000 1.121 84 F CA 2.048 59.911 58.000 -0.229 0.000 1.199 84 F CB -1.162 37.790 39.000 -0.079 0.000 0.968 84 F HN -0.132 nan 8.300 nan 0.000 0.478 85 K N 0.089 120.411 120.400 -0.129 0.000 2.155 85 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 85 K C 2.247 178.813 176.600 -0.058 0.000 1.052 85 K CA 1.346 57.557 56.287 -0.128 0.000 0.948 85 K CB -0.404 31.958 32.500 -0.230 0.000 0.728 85 K HN 0.326 nan 8.250 nan 0.000 0.448 86 S N 0.853 116.434 115.700 -0.199 0.000 2.442 86 S HA -0.076 4.393 4.470 -0.002 0.000 0.236 86 S C 1.997 176.478 174.600 -0.197 0.000 1.007 86 S CA 0.929 59.016 58.200 -0.189 0.000 0.965 86 S CB -0.085 62.980 63.200 -0.225 0.000 0.773 86 S HN 0.262 nan 8.310 nan 0.000 0.504 87 A N 0.877 123.523 122.820 -0.289 0.000 2.251 87 A HA 0.432 4.751 4.320 -0.002 0.000 0.209 87 A C 0.928 178.513 177.584 0.002 0.000 1.187 87 A CA 0.019 51.941 52.037 -0.191 0.000 0.823 87 A CB -0.276 18.549 19.000 -0.293 0.000 0.846 87 A HN 0.497 nan 8.150 nan 0.000 0.486 88 M N -0.036 119.607 119.600 0.072 0.000 2.359 88 M HA 0.250 4.729 4.480 -0.002 0.000 0.322 88 M C -1.740 174.606 176.300 0.077 0.000 1.166 88 M CA -2.479 52.926 55.300 0.174 0.000 1.067 88 M CB 0.469 33.314 32.600 0.408 0.000 1.523 88 M HN -0.062 nan 8.290 nan 0.000 0.467 89 P HA -0.014 nan 4.420 nan 0.000 0.236 89 P C 0.394 177.782 177.300 0.147 0.000 1.177 89 P CA 1.016 64.201 63.100 0.142 0.000 0.773 89 P CB 0.210 31.879 31.700 -0.052 0.000 0.878 90 E N 0.446 120.690 120.200 0.073 0.000 2.118 90 E HA 0.113 4.462 4.350 -0.002 0.000 0.195 90 E C 1.393 178.023 176.600 0.051 0.000 0.992 90 E CA 1.185 57.618 56.400 0.056 0.000 0.804 90 E CB -0.800 28.924 29.700 0.040 0.000 0.741 90 E HN 0.337 nan 8.360 nan 0.000 0.458 91 G N -0.333 108.497 108.800 0.051 0.000 2.660 91 G HA2 -0.091 3.869 3.960 -0.002 0.000 0.247 91 G HA3 -0.091 3.869 3.960 -0.002 0.000 0.247 91 G C -1.050 173.896 174.900 0.077 0.000 1.328 91 G CA -0.518 44.570 45.100 -0.020 0.000 0.884 91 G HN 0.313 nan 8.290 nan 0.000 0.531 92 Y N -3.094 117.274 120.300 0.113 0.000 2.581 92 Y HA 0.784 5.333 4.550 -0.001 0.000 0.345 92 Y C -0.119 175.885 175.900 0.174 0.000 1.036 92 Y CA -1.630 56.576 58.100 0.176 0.000 1.042 92 Y CB 1.097 39.733 38.460 0.293 0.000 1.289 92 Y HN 0.733 nan 8.280 nan 0.000 0.471 93 V N 2.553 122.714 119.914 0.412 0.000 2.481 93 V HA 0.399 4.518 4.120 -0.002 0.000 0.286 93 V C -0.535 175.793 176.094 0.390 0.000 1.042 93 V CA -0.543 61.935 62.300 0.297 0.000 0.928 93 V CB 1.312 33.250 31.823 0.192 0.000 0.986 93 V HN 0.848 nan 8.190 nan 0.000 0.462 94 Q N 3.525 123.534 119.800 0.347 0.000 2.325 94 Q HA 0.523 4.862 4.340 -0.002 0.000 0.270 94 Q C -1.067 175.065 176.000 0.221 0.000 1.020 94 Q CA -0.506 55.496 55.803 0.331 0.000 0.785 94 Q CB 1.740 30.738 28.738 0.432 0.000 1.259 94 Q HN 0.828 nan 8.270 nan 0.000 0.452 95 E N 3.226 123.534 120.200 0.180 0.000 2.256 95 E HA 0.620 4.969 4.350 -0.002 0.000 0.267 95 E C -1.012 175.670 176.600 0.137 0.000 0.892 95 E CA -0.942 55.540 56.400 0.137 0.000 0.775 95 E CB 2.289 32.053 29.700 0.106 0.000 1.207 95 E HN 0.440 nan 8.360 nan 0.000 0.420 96 R N 0.675 121.242 120.500 0.112 0.000 2.739 96 R HA 0.540 4.879 4.340 -0.002 0.000 0.271 96 R C -1.202 175.114 176.300 0.027 0.000 1.010 96 R CA -0.853 55.303 56.100 0.093 0.000 0.897 96 R CB 2.517 32.880 30.300 0.105 0.000 1.236 96 R HN 0.424 nan 8.270 nan 0.000 0.466 97 T N 2.285 116.826 114.554 -0.021 0.000 2.879 97 T HA 0.481 4.830 4.350 -0.002 0.000 0.290 97 T C -0.633 173.869 174.700 -0.330 0.000 0.993 97 T CA -0.588 61.393 62.100 -0.199 0.000 0.975 97 T CB 1.066 69.794 68.868 -0.234 0.000 0.981 97 T HN 0.212 nan 8.240 nan 0.000 0.439 98 I N 3.750 124.027 120.570 -0.489 0.000 2.382 98 I HA 0.409 4.578 4.170 -0.002 0.000 0.286 98 I C -0.772 174.902 176.117 -0.739 0.000 1.002 98 I CA -1.182 59.716 61.300 -0.671 0.000 1.135 98 I CB 0.702 38.279 38.000 -0.704 0.000 1.288 98 I HN 0.602 nan 8.210 nan 0.000 0.448 99 F N 6.049 125.782 119.950 -0.362 0.000 2.371 99 F HA 0.397 4.923 4.527 -0.001 0.000 0.363 99 F C 0.133 175.706 175.800 -0.379 0.000 1.122 99 F CA -0.407 57.442 58.000 -0.251 0.000 1.129 99 F CB 0.630 39.568 39.000 -0.103 0.000 1.173 99 F HN 0.201 nan 8.300 nan 0.000 0.489 100 F N 3.219 123.144 119.950 -0.042 0.000 2.404 100 F HA 0.239 4.765 4.527 -0.002 0.000 0.358 100 F C 0.698 176.494 175.800 -0.006 0.000 1.120 100 F CA -0.898 57.087 58.000 -0.025 0.000 1.144 100 F CB 0.773 39.752 39.000 -0.034 0.000 1.133 100 F HN 0.341 nan 8.300 nan 0.000 0.495 101 K N 3.936 124.414 120.400 0.129 0.000 2.491 101 K HA -0.100 4.219 4.320 -0.002 0.000 0.279 101 K C 0.125 176.772 176.600 0.077 0.000 1.026 101 K CA 0.539 56.873 56.287 0.079 0.000 1.070 101 K CB 0.143 32.673 32.500 0.050 0.000 0.887 101 K HN 0.719 nan 8.250 nan 0.000 0.481 102 D N 1.747 122.172 120.400 0.041 0.000 3.012 102 D HA -0.208 4.431 4.640 -0.002 0.000 0.222 102 D C -0.404 175.905 176.300 0.014 0.000 1.167 102 D CA 1.415 55.428 54.000 0.023 0.000 0.854 102 D CB -0.519 40.297 40.800 0.027 0.000 1.107 102 D HN 0.719 nan 8.370 nan 0.000 0.421 103 D N -2.047 118.351 120.400 -0.002 0.000 3.455 103 D HA 0.536 5.175 4.640 -0.002 0.000 0.320 103 D C 0.650 176.766 176.300 -0.306 0.000 1.401 103 D CA 0.324 54.269 54.000 -0.092 0.000 0.982 103 D CB 0.423 41.223 40.800 -0.001 0.000 1.397 103 D HN 0.012 nan 8.370 nan 0.000 0.607 104 G N -0.805 107.440 108.800 -0.925 0.000 2.535 104 G HA2 0.500 4.460 3.960 -0.002 0.000 0.282 104 G HA3 0.500 4.460 3.960 -0.002 0.000 0.282 104 G C -0.504 173.885 174.900 -0.850 0.000 1.350 104 G CA -0.273 44.020 45.100 -1.346 0.000 1.039 104 G HN 0.658 nan 8.290 nan 0.000 0.509 105 N N -2.794 115.592 118.700 -0.524 0.000 2.262 105 N HA 0.491 5.230 4.740 -0.002 0.000 0.295 105 N C -1.825 173.848 175.510 0.272 0.000 1.161 105 N CA -0.825 52.147 53.050 -0.130 0.000 0.767 105 N CB 1.718 39.985 38.487 -0.367 0.000 1.499 105 N HN 0.317 nan 8.380 nan 0.000 0.476 106 Y N 0.080 120.486 120.300 0.176 0.000 2.387 106 Y HA 0.528 5.077 4.550 -0.001 0.000 0.336 106 Y C -0.032 175.853 175.900 -0.024 0.000 1.067 106 Y CA -1.073 57.133 58.100 0.177 0.000 1.114 106 Y CB 1.717 40.323 38.460 0.243 0.000 1.208 106 Y HN 0.452 nan 8.280 nan 0.000 0.458 107 K N 1.692 122.183 120.400 0.151 0.000 2.426 107 K HA 0.577 4.896 4.320 -0.002 0.000 0.254 107 K C -0.782 175.852 176.600 0.055 0.000 0.936 107 K CA -0.648 55.668 56.287 0.049 0.000 0.801 107 K CB 1.950 34.461 32.500 0.017 0.000 1.139 107 K HN 0.783 nan 8.250 nan 0.000 0.424 108 T N -0.134 114.455 114.554 0.059 0.000 2.906 108 T HA 0.570 4.919 4.350 -0.002 0.000 0.295 108 T C -0.743 173.998 174.700 0.069 0.000 1.061 108 T CA -1.019 61.116 62.100 0.059 0.000 1.000 108 T CB 2.066 70.986 68.868 0.086 0.000 1.103 108 T HN 0.580 nan 8.240 nan 0.000 0.486 109 R N 0.826 121.362 120.500 0.061 0.000 2.564 109 R HA 0.720 5.060 4.340 -0.002 0.000 0.284 109 R C -1.727 174.619 176.300 0.077 0.000 1.031 109 R CA -0.622 55.524 56.100 0.076 0.000 0.904 109 R CB 1.706 32.040 30.300 0.057 0.000 1.199 109 R HN 1.071 nan 8.270 nan 0.000 0.443 110 A N 3.340 126.225 122.820 0.109 0.000 2.515 110 A HA 0.559 4.878 4.320 -0.002 0.000 0.296 110 A C -1.438 176.210 177.584 0.107 0.000 1.094 110 A CA -0.759 51.340 52.037 0.103 0.000 0.718 110 A CB 1.966 21.044 19.000 0.130 0.000 1.307 110 A HN 0.759 nan 8.150 nan 0.000 0.408 111 E N 0.509 120.746 120.200 0.062 0.000 2.191 111 E HA 0.516 4.865 4.350 -0.002 0.000 0.263 111 E C -1.451 175.122 176.600 -0.045 0.000 0.881 111 E CA -0.648 55.768 56.400 0.026 0.000 0.757 111 E CB 2.306 32.021 29.700 0.025 0.000 1.147 111 E HN 0.350 nan 8.360 nan 0.000 0.414 112 V N 4.541 124.342 119.914 -0.188 0.000 2.384 112 V HA 0.490 4.609 4.120 -0.002 0.000 0.287 112 V C -0.204 175.678 176.094 -0.353 0.000 1.020 112 V CA -0.428 61.674 62.300 -0.330 0.000 0.850 112 V CB 0.972 32.403 31.823 -0.653 0.000 0.987 112 V HN 0.696 nan 8.190 nan 0.000 0.436 113 K N 3.518 123.791 120.400 -0.212 0.000 2.685 113 K HA 0.480 4.800 4.320 -0.002 0.000 0.290 113 K C -1.702 174.839 176.600 -0.098 0.000 1.018 113 K CA -0.911 55.309 56.287 -0.113 0.000 0.860 113 K CB 1.118 33.600 32.500 -0.030 0.000 1.498 113 K HN 0.214 nan 8.250 nan 0.000 0.390 114 F N 1.483 121.415 119.950 -0.030 0.000 2.412 114 F HA 0.239 4.765 4.527 -0.002 0.000 0.348 114 F C 0.399 176.188 175.800 -0.019 0.000 1.102 114 F CA 0.238 58.223 58.000 -0.025 0.000 1.196 114 F CB 1.054 40.022 39.000 -0.054 0.000 1.144 114 F HN 0.316 nan 8.300 nan 0.000 0.541 115 E N 2.876 123.178 120.200 0.171 0.000 2.207 115 E HA 0.384 4.733 4.350 -0.002 0.000 0.250 115 E C 0.622 177.294 176.600 0.120 0.000 0.890 115 E CA 0.009 56.471 56.400 0.103 0.000 0.749 115 E CB 1.185 30.918 29.700 0.055 0.000 1.193 115 E HN 0.817 nan 8.360 nan 0.000 0.423 116 G N 4.515 113.375 108.800 0.101 0.000 2.556 116 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.283 116 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.283 116 G C 0.420 175.390 174.900 0.116 0.000 1.177 116 G CA 0.263 45.404 45.100 0.070 0.000 0.978 116 G HN 0.523 nan 8.290 nan 0.000 0.554 117 D N 1.345 121.808 120.400 0.104 0.000 2.340 117 D HA 0.188 4.827 4.640 -0.002 0.000 0.220 117 D C 0.993 177.461 176.300 0.280 0.000 1.039 117 D CA 1.222 55.306 54.000 0.140 0.000 0.866 117 D CB 0.047 40.883 40.800 0.060 0.000 0.913 117 D HN 0.364 nan 8.370 nan 0.000 0.523 118 T N 1.738 116.430 114.554 0.230 0.000 2.795 118 T HA 0.223 4.572 4.350 -0.002 0.000 0.282 118 T C 0.094 174.769 174.700 -0.041 0.000 0.980 118 T CA -0.658 61.510 62.100 0.114 0.000 1.012 118 T CB 2.132 71.031 68.868 0.052 0.000 0.936 118 T HN -0.078 nan 8.240 nan 0.000 0.457 119 L N 5.172 126.254 121.223 -0.234 0.000 2.281 119 L HA 0.483 4.822 4.340 -0.002 0.000 0.285 119 L C -0.896 175.882 176.870 -0.155 0.000 1.074 119 L CA -0.175 54.370 54.840 -0.492 0.000 0.817 119 L CB 0.426 42.298 42.059 -0.312 0.000 1.168 119 L HN 0.408 nan 8.230 nan 0.000 0.434 120 V N 5.379 125.205 119.914 -0.147 0.000 2.513 120 V HA 0.391 4.510 4.120 -0.002 0.000 0.299 120 V C -0.119 175.954 176.094 -0.036 0.000 1.035 120 V CA -0.842 61.428 62.300 -0.050 0.000 0.889 120 V CB 1.933 33.740 31.823 -0.026 0.000 0.988 120 V HN 0.786 nan 8.190 nan 0.000 0.440 121 N N 4.012 122.724 118.700 0.019 0.000 2.569 121 N HA 0.384 5.123 4.740 -0.002 0.000 0.254 121 N C -0.645 174.899 175.510 0.057 0.000 1.004 121 N CA -0.503 52.573 53.050 0.043 0.000 0.904 121 N CB 0.964 39.511 38.487 0.099 0.000 1.165 121 N HN 0.587 nan 8.380 nan 0.000 0.513 122 R N 3.227 123.751 120.500 0.039 0.000 2.294 122 R HA 0.584 4.923 4.340 -0.002 0.000 0.319 122 R C -0.403 175.923 176.300 0.043 0.000 0.984 122 R CA -0.476 55.647 56.100 0.038 0.000 0.861 122 R CB 1.118 31.433 30.300 0.024 0.000 1.104 122 R HN 0.507 nan 8.270 nan 0.000 0.451 123 I N 1.181 121.773 120.570 0.037 0.000 2.730 123 I HA 0.329 4.498 4.170 -0.002 0.000 0.298 123 I C -0.404 175.705 176.117 -0.013 0.000 1.089 123 I CA -0.789 60.529 61.300 0.029 0.000 1.041 123 I CB 2.576 40.602 38.000 0.044 0.000 1.235 123 I HN 0.411 nan 8.210 nan 0.000 0.423 124 E N 5.247 125.436 120.200 -0.019 0.000 2.210 124 E HA 0.637 4.986 4.350 -0.002 0.000 0.266 124 E C -1.411 175.150 176.600 -0.066 0.000 0.883 124 E CA -0.788 55.576 56.400 -0.061 0.000 0.761 124 E CB 3.306 32.981 29.700 -0.042 0.000 1.156 124 E HN 0.400 nan 8.360 nan 0.000 0.412 125 L N 2.696 123.839 121.223 -0.133 0.000 2.365 125 L HA 0.582 4.921 4.340 -0.002 0.000 0.273 125 L C -1.397 175.394 176.870 -0.132 0.000 1.000 125 L CA -0.793 53.968 54.840 -0.132 0.000 0.819 125 L CB 1.299 43.233 42.059 -0.207 0.000 1.284 125 L HN 0.277 nan 8.230 nan 0.000 0.418 126 K N 3.223 123.592 120.400 -0.051 0.000 2.502 126 K HA 0.700 5.019 4.320 -0.002 0.000 0.254 126 K C -0.799 175.864 176.600 0.106 0.000 0.947 126 K CA -0.311 55.976 56.287 0.001 0.000 0.834 126 K CB 1.939 34.447 32.500 0.013 0.000 1.112 126 K HN 0.656 nan 8.250 nan 0.000 0.427 127 G N 4.731 113.632 108.800 0.169 0.000 2.416 127 G HA2 0.685 4.644 3.960 -0.002 0.000 0.324 127 G HA3 0.685 4.644 3.960 -0.002 0.000 0.324 127 G C -0.724 174.424 174.900 0.412 0.000 1.194 127 G CA -0.749 44.624 45.100 0.455 0.000 0.922 127 G HN 0.726 nan 8.290 nan 0.000 0.467 128 I N -1.377 119.426 120.570 0.389 0.000 3.095 128 I HA 0.683 4.852 4.170 -0.002 0.000 0.310 128 I C -0.477 175.684 176.117 0.074 0.000 1.196 128 I CA -1.043 60.394 61.300 0.229 0.000 0.985 128 I CB 2.658 40.724 38.000 0.109 0.000 1.250 128 I HN 0.436 nan 8.210 nan 0.000 0.446 129 D N 0.931 121.364 120.400 0.055 0.000 3.041 129 D HA -0.193 4.446 4.640 -0.002 0.000 0.220 129 D C -0.622 175.588 176.300 -0.149 0.000 1.157 129 D CA 1.176 55.146 54.000 -0.051 0.000 0.876 129 D CB -1.258 39.483 40.800 -0.099 0.000 1.107 129 D HN 0.437 nan 8.370 nan 0.000 0.422 130 F N 0.812 120.780 119.950 0.029 0.000 2.389 130 F HA 0.267 4.794 4.527 -0.001 0.000 0.337 130 F C 1.592 177.390 175.800 -0.004 0.000 1.112 130 F CA -0.129 57.867 58.000 -0.006 0.000 1.192 130 F CB 0.744 39.720 39.000 -0.039 0.000 1.185 130 F HN -0.414 nan 8.300 nan 0.000 0.552 131 K N 2.178 122.676 120.400 0.164 0.000 2.276 131 K HA 0.086 4.405 4.320 -0.002 0.000 0.283 131 K C 0.753 177.407 176.600 0.090 0.000 1.044 131 K CA -0.495 55.848 56.287 0.094 0.000 0.944 131 K CB 0.955 33.488 32.500 0.054 0.000 1.012 131 K HN 0.533 nan 8.250 nan 0.000 0.472 132 E N 1.801 122.043 120.200 0.070 0.000 2.204 132 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 132 E C 0.727 177.339 176.600 0.020 0.000 0.990 132 E CA 1.273 57.703 56.400 0.049 0.000 0.821 132 E CB 0.086 29.820 29.700 0.057 0.000 0.750 132 E HN 0.653 nan 8.360 nan 0.000 0.477 133 D N -0.444 119.970 120.400 0.024 0.000 2.340 133 D HA 0.054 4.693 4.640 -0.002 0.000 0.217 133 D C 1.042 177.349 176.300 0.012 0.000 1.081 133 D CA 0.003 54.013 54.000 0.015 0.000 0.842 133 D CB -0.076 40.735 40.800 0.018 0.000 0.934 133 D HN -0.072 nan 8.370 nan 0.000 0.511 134 G N 0.705 109.514 108.800 0.015 0.000 2.553 134 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.278 134 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.278 134 G C 0.910 175.800 174.900 -0.016 0.000 1.349 134 G CA -0.463 44.647 45.100 0.016 0.000 1.037 134 G HN -0.049 nan 8.290 nan 0.000 0.508 135 N N -0.914 117.778 118.700 -0.014 0.000 2.331 135 N HA -0.065 4.674 4.740 -0.002 0.000 0.180 135 N C 2.011 177.437 175.510 -0.139 0.000 1.019 135 N CA 0.638 53.664 53.050 -0.040 0.000 0.881 135 N CB -0.009 38.480 38.487 0.004 0.000 0.972 135 N HN 0.346 nan 8.380 nan 0.000 0.435 136 I N 0.785 121.231 120.570 -0.205 0.000 2.405 136 I HA -0.059 4.110 4.170 -0.002 0.000 0.236 136 I C 2.168 177.976 176.117 -0.515 0.000 1.071 136 I CA 0.561 61.607 61.300 -0.423 0.000 1.398 136 I CB -0.535 37.102 38.000 -0.604 0.000 1.162 136 I HN -0.061 nan 8.210 nan 0.000 0.432 137 L N 0.413 121.404 121.223 -0.387 0.000 2.265 137 L HA -0.091 4.248 4.340 -0.002 0.000 0.215 137 L C 2.151 178.881 176.870 -0.234 0.000 1.117 137 L CA 1.195 55.818 54.840 -0.361 0.000 0.782 137 L CB -0.950 40.994 42.059 -0.192 0.000 0.914 137 L HN 0.441 nan 8.230 nan 0.000 0.441 138 G N -2.906 105.802 108.800 -0.154 0.000 2.985 138 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.209 138 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.209 138 G C 0.366 175.282 174.900 0.028 0.000 1.165 138 G CA -0.274 44.803 45.100 -0.039 0.000 0.776 138 G HN 0.528 nan 8.290 nan 0.000 0.541 139 H N -0.212 118.787 119.070 -0.118 0.000 2.672 139 H HA -0.114 4.441 4.556 -0.002 0.000 0.325 139 H C 0.503 175.797 175.328 -0.056 0.000 1.158 139 H CA 1.257 57.242 56.048 -0.104 0.000 1.134 139 H CB -1.042 28.655 29.762 -0.108 0.000 1.553 139 H HN 0.489 nan 8.280 nan 0.000 0.419 140 K N 0.779 121.190 120.400 0.018 0.000 2.440 140 K HA 0.293 4.612 4.320 -0.002 0.000 0.206 140 K C 0.577 177.200 176.600 0.039 0.000 1.025 140 K CA -0.023 56.284 56.287 0.033 0.000 1.135 140 K CB 1.068 33.580 32.500 0.020 0.000 0.856 140 K HN 0.148 nan 8.250 nan 0.000 0.502 141 L N 1.726 122.972 121.223 0.037 0.000 2.309 141 L HA 0.263 4.602 4.340 -0.002 0.000 0.282 141 L C 0.335 177.270 176.870 0.108 0.000 1.036 141 L CA -0.784 54.090 54.840 0.058 0.000 0.806 141 L CB 1.244 43.305 42.059 0.003 0.000 1.220 141 L HN 0.087 nan 8.230 nan 0.000 0.429 142 E N 0.952 121.223 120.200 0.119 0.000 2.398 142 E HA -0.067 4.282 4.350 -0.002 0.000 0.263 142 E C -0.989 175.737 176.600 0.211 0.000 1.046 142 E CA -0.081 56.408 56.400 0.149 0.000 0.908 142 E CB 0.680 30.450 29.700 0.117 0.000 0.963 142 E HN 0.353 nan 8.360 nan 0.000 0.431 143 Y N 4.510 124.866 120.300 0.093 0.000 2.667 143 Y HA 0.092 4.641 4.550 -0.002 0.000 0.340 143 Y C -0.819 175.151 175.900 0.118 0.000 1.303 143 Y CA -0.377 57.788 58.100 0.108 0.000 1.769 143 Y CB -0.891 37.614 38.460 0.075 0.000 1.804 143 Y HN 0.479 nan 8.280 nan 0.000 0.451 144 N N 0.628 119.322 118.700 -0.011 0.000 3.243 144 N HA 0.384 5.123 4.740 -0.002 0.000 0.280 144 N C -2.382 173.218 175.510 0.151 0.000 1.545 144 N CA -1.014 52.037 53.050 0.001 0.000 0.854 144 N CB 1.286 39.805 38.487 0.053 0.000 1.612 144 N HN 0.086 nan 8.380 nan 0.000 0.577 145 Y N -0.575 119.724 120.300 -0.000 0.000 2.442 145 Y HA 0.462 5.011 4.550 -0.001 0.000 0.330 145 Y C -1.439 174.496 175.900 0.057 0.000 1.100 145 Y CA -0.759 57.373 58.100 0.052 0.000 1.034 145 Y CB 1.671 40.157 38.460 0.042 0.000 1.285 145 Y HN 0.566 nan 8.280 nan 0.000 0.440 146 N N 2.113 120.714 118.700 -0.165 0.000 2.495 146 N HA 0.306 5.045 4.740 -0.002 0.000 0.280 146 N C -0.689 174.872 175.510 0.085 0.000 1.168 146 N CA -0.391 52.639 53.050 -0.034 0.000 0.978 146 N CB 1.567 40.001 38.487 -0.088 0.000 1.191 146 N HN 0.497 nan 8.380 nan 0.000 0.497 147 S N 0.793 116.546 115.700 0.089 0.000 2.576 147 S HA 0.170 4.639 4.470 -0.002 0.000 0.276 147 S C 0.025 174.674 174.600 0.082 0.000 1.339 147 S CA -0.372 57.874 58.200 0.076 0.000 1.039 147 S CB 0.063 63.278 63.200 0.026 0.000 0.902 147 S HN 0.660 nan 8.310 nan 0.000 0.516 148 H N 0.582 119.638 119.070 -0.024 0.000 2.981 148 H HA 0.442 4.997 4.556 -0.002 0.000 0.327 148 H C -1.650 173.613 175.328 -0.108 0.000 1.342 148 H CA -1.081 54.932 56.048 -0.059 0.000 1.123 148 H CB 0.635 30.358 29.762 -0.065 0.000 1.851 148 H HN 0.559 nan 8.280 nan 0.000 0.531 149 N N -0.020 118.619 118.700 -0.101 0.000 2.405 149 N HA 0.453 5.192 4.740 -0.002 0.000 0.299 149 N C -1.122 174.169 175.510 -0.365 0.000 1.075 149 N CA -0.828 52.044 53.050 -0.297 0.000 0.884 149 N CB 2.802 41.014 38.487 -0.458 0.000 1.194 149 N HN 0.224 nan 8.380 nan 0.000 0.491 150 V N 2.866 122.478 119.914 -0.504 0.000 2.357 150 V HA 0.270 4.389 4.120 -0.002 0.000 0.284 150 V C -1.060 174.768 176.094 -0.443 0.000 1.018 150 V CA -0.624 61.392 62.300 -0.474 0.000 0.841 150 V CB 0.127 31.622 31.823 -0.547 0.000 0.991 150 V HN 0.583 nan 8.190 nan 0.000 0.437 151 Y N 5.194 125.546 120.300 0.087 0.000 2.350 151 Y HA 0.584 5.133 4.550 -0.001 0.000 0.340 151 Y C 0.340 176.250 175.900 0.018 0.000 1.006 151 Y CA -0.453 57.677 58.100 0.051 0.000 1.166 151 Y CB 0.990 39.477 38.460 0.044 0.000 1.168 151 Y HN 0.442 nan 8.280 nan 0.000 0.502 152 I N 4.958 125.514 120.570 -0.023 0.000 2.441 152 I HA 0.509 4.678 4.170 -0.002 0.000 0.295 152 I C -0.452 175.647 176.117 -0.030 0.000 0.994 152 I CA -0.623 60.624 61.300 -0.088 0.000 1.144 152 I CB 1.550 39.346 38.000 -0.340 0.000 1.314 152 I HN 0.519 nan 8.210 nan 0.000 0.445 153 M N 4.072 123.677 119.600 0.008 0.000 2.501 153 M HA 0.572 5.051 4.480 -0.002 0.000 0.293 153 M C -0.448 175.844 176.300 -0.013 0.000 1.192 153 M CA -0.562 54.756 55.300 0.030 0.000 0.886 153 M CB 2.437 35.061 32.600 0.040 0.000 1.710 153 M HN 0.641 nan 8.290 nan 0.000 0.457 154 A N 0.909 123.733 122.820 0.006 0.000 2.425 154 A HA 0.382 4.701 4.320 -0.002 0.000 0.242 154 A C -0.595 176.961 177.584 -0.046 0.000 1.077 154 A CA 0.149 52.165 52.037 -0.035 0.000 0.781 154 A CB 0.128 19.134 19.000 0.010 0.000 1.020 154 A HN 0.776 nan 8.150 nan 0.000 0.494 155 D N 0.441 120.793 120.400 -0.080 0.000 2.405 155 D HA 0.303 4.942 4.640 -0.002 0.000 0.264 155 D C 0.658 176.931 176.300 -0.045 0.000 1.240 155 D CA -0.514 53.452 54.000 -0.057 0.000 0.893 155 D CB 0.565 41.318 40.800 -0.078 0.000 1.198 155 D HN 0.407 nan 8.370 nan 0.000 0.514 156 K N 1.002 121.392 120.400 -0.018 0.000 2.209 156 K HA -0.165 4.154 4.320 -0.002 0.000 0.204 156 K C 1.681 178.282 176.600 0.002 0.000 1.048 156 K CA 1.117 57.403 56.287 -0.003 0.000 0.940 156 K CB -0.106 32.398 32.500 0.007 0.000 0.729 156 K HN 0.230 nan 8.250 nan 0.000 0.451 157 Q N 1.305 121.105 119.800 -0.001 0.000 2.135 157 Q HA -0.076 4.263 4.340 -0.002 0.000 0.204 157 Q C 1.240 177.244 176.000 0.008 0.000 0.981 157 Q CA 1.364 57.170 55.803 0.005 0.000 0.856 157 Q CB -0.170 28.570 28.738 0.004 0.000 0.902 157 Q HN 0.418 nan 8.270 nan 0.000 0.425 158 K N 0.317 120.717 120.400 -0.000 0.000 2.373 158 K HA 0.069 4.388 4.320 -0.002 0.000 0.202 158 K C 0.022 176.632 176.600 0.016 0.000 1.025 158 K CA -0.204 56.088 56.287 0.008 0.000 1.115 158 K CB 0.277 32.777 32.500 -0.001 0.000 0.858 158 K HN 0.130 nan 8.250 nan 0.000 0.525 159 N N 0.794 119.501 118.700 0.011 0.000 2.735 159 N HA -0.180 4.559 4.740 -0.002 0.000 0.248 159 N C -0.205 175.330 175.510 0.043 0.000 1.083 159 N CA 1.031 54.105 53.050 0.041 0.000 0.703 159 N CB -0.819 37.711 38.487 0.072 0.000 1.005 159 N HN 0.467 nan 8.380 nan 0.000 0.550 160 G N -0.994 107.738 108.800 -0.114 0.000 3.107 160 G HA2 0.758 4.717 3.960 -0.002 0.000 0.233 160 G HA3 0.758 4.717 3.960 -0.002 0.000 0.233 160 G C -0.543 174.007 174.900 -0.582 0.000 1.168 160 G CA -0.274 44.555 45.100 -0.451 0.000 0.801 160 G HN 0.598 nan 8.290 nan 0.000 0.605 161 I N -2.778 117.369 120.570 -0.705 0.000 2.969 161 I HA 0.763 4.932 4.170 -0.002 0.000 0.307 161 I C -1.260 174.714 176.117 -0.239 0.000 1.149 161 I CA -1.169 59.855 61.300 -0.461 0.000 1.008 161 I CB 2.635 40.273 38.000 -0.604 0.000 1.232 161 I HN 0.212 nan 8.210 nan 0.000 0.435 162 K N 2.445 122.780 120.400 -0.108 0.000 2.259 162 K HA 0.817 5.136 4.320 -0.002 0.000 0.252 162 K C -1.524 175.101 176.600 0.042 0.000 0.936 162 K CA -0.846 55.437 56.287 -0.007 0.000 0.810 162 K CB 2.769 35.285 32.500 0.025 0.000 1.143 162 K HN 0.488 nan 8.250 nan 0.000 0.427 163 V N 3.189 123.169 119.914 0.111 0.000 2.808 163 V HA 0.394 4.513 4.120 -0.002 0.000 0.308 163 V C -0.952 175.264 176.094 0.203 0.000 1.099 163 V CA -1.040 61.372 62.300 0.187 0.000 0.920 163 V CB 1.964 33.943 31.823 0.260 0.000 1.014 163 V HN 0.985 nan 8.190 nan 0.000 0.425 164 N N 3.584 122.431 118.700 0.245 0.000 2.277 164 N HA 0.786 5.525 4.740 -0.002 0.000 0.286 164 N C -1.405 174.311 175.510 0.343 0.000 1.140 164 N CA -0.415 52.685 53.050 0.083 0.000 0.799 164 N CB 3.472 41.924 38.487 -0.059 0.000 1.596 164 N HN 0.624 nan 8.380 nan 0.000 0.473 165 F N -1.905 118.029 119.950 -0.026 0.000 2.842 165 F HA 0.544 5.070 4.527 -0.002 0.000 0.319 165 F C -1.928 173.828 175.800 -0.072 0.000 1.159 165 F CA -1.083 56.937 58.000 0.032 0.000 0.902 165 F CB 1.076 40.105 39.000 0.048 0.000 1.311 165 F HN 0.311 nan 8.300 nan 0.000 0.453 166 K N 1.456 121.925 120.400 0.116 0.000 2.324 166 K HA 0.740 5.059 4.320 -0.002 0.000 0.253 166 K C -1.773 174.790 176.600 -0.060 0.000 0.932 166 K CA -0.838 55.427 56.287 -0.037 0.000 0.799 166 K CB 2.737 35.219 32.500 -0.030 0.000 1.154 166 K HN 0.505 nan 8.250 nan 0.000 0.425 167 I N 2.228 122.686 120.570 -0.187 0.000 2.474 167 I HA 0.321 4.490 4.170 -0.002 0.000 0.294 167 I C -0.351 175.548 176.117 -0.363 0.000 1.005 167 I CA -0.516 60.562 61.300 -0.371 0.000 1.113 167 I CB 1.687 39.390 38.000 -0.496 0.000 1.289 167 I HN 0.341 nan 8.210 nan 0.000 0.436 168 R N 5.134 125.413 120.500 -0.367 0.000 2.337 168 R HA 0.432 4.771 4.340 -0.002 0.000 0.319 168 R C -0.924 175.197 176.300 -0.298 0.000 0.954 168 R CA -0.807 55.144 56.100 -0.247 0.000 0.840 168 R CB 0.982 31.208 30.300 -0.123 0.000 1.164 168 R HN 0.526 nan 8.270 nan 0.000 0.472 169 H N 1.753 120.795 119.070 -0.047 0.000 2.525 169 H HA 0.146 4.701 4.556 -0.002 0.000 0.339 169 H C -0.185 175.143 175.328 0.001 0.000 1.109 169 H CA -0.363 55.668 56.048 -0.028 0.000 1.352 169 H CB 1.149 30.950 29.762 0.065 0.000 1.461 169 H HN 0.476 nan 8.280 nan 0.000 0.533 170 N N 2.438 121.218 118.700 0.134 0.000 2.458 170 N HA 0.210 4.949 4.740 -0.002 0.000 0.270 170 N C 0.018 175.586 175.510 0.097 0.000 1.102 170 N CA -0.301 52.803 53.050 0.089 0.000 0.967 170 N CB 1.245 39.771 38.487 0.066 0.000 1.078 170 N HN 0.348 nan 8.380 nan 0.000 0.471 171 I N 1.322 121.938 120.570 0.078 0.000 2.612 171 I HA 0.009 4.178 4.170 -0.002 0.000 0.295 171 I C 1.633 177.784 176.117 0.056 0.000 1.011 171 I CA -0.276 61.063 61.300 0.066 0.000 1.326 171 I CB 1.017 39.050 38.000 0.056 0.000 1.427 171 I HN 0.612 nan 8.210 nan 0.000 0.537 172 E N 2.213 122.445 120.200 0.053 0.000 2.209 172 E HA -0.239 4.110 4.350 -0.002 0.000 0.196 172 E C 0.875 177.498 176.600 0.039 0.000 0.993 172 E CA 1.360 57.789 56.400 0.048 0.000 0.819 172 E CB -0.005 29.718 29.700 0.038 0.000 0.745 172 E HN 0.694 nan 8.360 nan 0.000 0.477 173 D N -1.329 119.092 120.400 0.035 0.000 2.349 173 D HA 0.008 4.647 4.640 -0.002 0.000 0.224 173 D C 1.235 177.552 176.300 0.028 0.000 1.029 173 D CA 0.804 54.821 54.000 0.028 0.000 0.879 173 D CB 0.342 41.157 40.800 0.025 0.000 0.906 173 D HN 0.211 nan 8.370 nan 0.000 0.528 174 G N -0.747 108.072 108.800 0.032 0.000 2.213 174 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.236 174 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.236 174 G C 0.514 175.431 174.900 0.028 0.000 0.991 174 G CA 0.347 45.465 45.100 0.029 0.000 0.629 174 G HN 0.604 nan 8.290 nan 0.000 0.517 175 S N -1.327 114.391 115.700 0.031 0.000 2.546 175 S HA 0.729 5.198 4.470 -0.002 0.000 0.265 175 S C 0.256 174.878 174.600 0.037 0.000 1.190 175 S CA 0.486 58.704 58.200 0.030 0.000 1.014 175 S CB 1.203 64.421 63.200 0.030 0.000 1.087 175 S HN 0.992 nan 8.310 nan 0.000 0.525 176 V N 1.802 121.739 119.914 0.038 0.000 2.760 176 V HA 0.445 4.564 4.120 -0.002 0.000 0.309 176 V C -1.084 175.049 176.094 0.066 0.000 1.077 176 V CA -0.681 61.646 62.300 0.045 0.000 0.910 176 V CB 1.783 33.618 31.823 0.020 0.000 1.008 176 V HN 0.822 nan 8.190 nan 0.000 0.424 177 Q N 3.615 123.481 119.800 0.109 0.000 2.368 177 Q HA 0.560 4.899 4.340 -0.002 0.000 0.256 177 Q C -1.150 174.940 176.000 0.151 0.000 0.980 177 Q CA -0.267 55.632 55.803 0.160 0.000 0.887 177 Q CB 1.452 30.334 28.738 0.240 0.000 1.221 177 Q HN 0.670 nan 8.270 nan 0.000 0.458 178 L N 3.316 124.593 121.223 0.091 0.000 2.371 178 L HA 0.766 5.105 4.340 -0.002 0.000 0.272 178 L C -1.026 175.843 176.870 -0.002 0.000 1.124 178 L CA 0.176 55.026 54.840 0.016 0.000 0.816 178 L CB 1.230 43.286 42.059 -0.005 0.000 1.129 178 L HN 0.739 nan 8.230 nan 0.000 0.448 179 A N 4.263 127.010 122.820 -0.122 0.000 2.522 179 A HA 0.418 4.737 4.320 -0.002 0.000 0.285 179 A C -1.069 176.399 177.584 -0.192 0.000 1.198 179 A CA -0.713 51.118 52.037 -0.344 0.000 0.742 179 A CB 0.124 18.849 19.000 -0.458 0.000 1.176 179 A HN 0.690 nan 8.150 nan 0.000 0.444 180 D N 2.113 122.411 120.400 -0.170 0.000 2.317 180 D HA 0.254 4.893 4.640 -0.002 0.000 0.252 180 D C -0.622 175.549 176.300 -0.215 0.000 1.174 180 D CA 0.725 54.655 54.000 -0.116 0.000 0.866 180 D CB 0.654 41.480 40.800 0.044 0.000 1.127 180 D HN 0.555 nan 8.370 nan 0.000 0.467 181 H N 1.710 120.418 119.070 -0.604 0.000 2.488 181 H HA 0.280 4.835 4.556 -0.002 0.000 0.322 181 H C -0.767 174.125 175.328 -0.728 0.000 1.078 181 H CA -0.213 55.408 56.048 -0.712 0.000 1.260 181 H CB 0.523 29.418 29.762 -1.446 0.000 1.425 181 H HN 0.297 nan 8.280 nan 0.000 0.471 182 Y N 1.702 121.947 120.300 -0.092 0.000 2.331 182 Y HA 0.296 4.845 4.550 -0.002 0.000 0.334 182 Y C 0.006 175.922 175.900 0.028 0.000 0.960 182 Y CA -0.630 57.475 58.100 0.007 0.000 1.130 182 Y CB 1.637 40.143 38.460 0.077 0.000 1.164 182 Y HN 0.555 nan 8.280 nan 0.000 0.458 183 Q N 3.084 122.993 119.800 0.182 0.000 2.397 183 Q HA 0.597 4.936 4.340 -0.002 0.000 0.275 183 Q C -1.778 174.308 176.000 0.144 0.000 1.090 183 Q CA -0.884 55.028 55.803 0.180 0.000 0.809 183 Q CB 2.205 31.091 28.738 0.247 0.000 1.362 183 Q HN 0.755 nan 8.270 nan 0.000 0.431 184 Q N 2.020 121.891 119.800 0.118 0.000 2.331 184 Q HA 0.493 4.832 4.340 -0.002 0.000 0.272 184 Q C -1.619 174.412 176.000 0.053 0.000 1.062 184 Q CA -0.860 54.976 55.803 0.055 0.000 0.806 184 Q CB 2.267 31.035 28.738 0.051 0.000 1.312 184 Q HN 0.562 nan 8.270 nan 0.000 0.431 185 N N 0.736 119.403 118.700 -0.056 0.000 2.258 185 N HA 0.571 5.310 4.740 -0.002 0.000 0.299 185 N C -1.539 173.925 175.510 -0.077 0.000 1.047 185 N CA -0.527 52.507 53.050 -0.027 0.000 0.814 185 N CB 2.161 40.540 38.487 -0.180 0.000 1.413 185 N HN 0.558 nan 8.380 nan 0.000 0.478 186 T N -1.637 113.013 114.554 0.160 0.000 2.916 186 T HA 0.581 4.930 4.350 -0.002 0.000 0.298 186 T C -3.072 171.845 174.700 0.360 0.000 1.031 186 T CA -2.052 60.164 62.100 0.194 0.000 0.993 186 T CB 2.250 71.191 68.868 0.122 0.000 1.045 186 T HN 0.157 nan 8.240 nan 0.000 0.454 187 P HA 0.227 nan 4.420 nan 0.000 0.267 187 P C 0.428 177.844 177.300 0.194 0.000 1.200 187 P CA -0.373 62.905 63.100 0.297 0.000 0.772 187 P CB 1.162 32.991 31.700 0.215 0.000 0.855 188 I N 0.664 121.327 120.570 0.155 0.000 2.628 188 I HA 0.051 4.220 4.170 -0.002 0.000 0.255 188 I C 1.731 177.895 176.117 0.077 0.000 1.119 188 I CA 0.695 62.058 61.300 0.106 0.000 1.448 188 I CB -0.571 37.479 38.000 0.083 0.000 1.133 188 I HN 0.426 nan 8.210 nan 0.000 0.438 189 G N 0.931 109.771 108.800 0.067 0.000 2.616 189 G HA2 0.043 4.002 3.960 -0.002 0.000 0.268 189 G HA3 0.043 4.002 3.960 -0.002 0.000 0.268 189 G C 0.005 174.935 174.900 0.049 0.000 1.213 189 G CA 0.004 45.133 45.100 0.047 0.000 0.926 189 G HN 0.405 nan 8.290 nan 0.000 0.523 190 D N -0.841 119.581 120.400 0.037 0.000 2.501 190 D HA 0.190 4.829 4.640 -0.002 0.000 0.226 190 D C 1.001 177.317 176.300 0.028 0.000 1.198 190 D CA -0.144 53.878 54.000 0.037 0.000 0.830 190 D CB -0.043 40.776 40.800 0.032 0.000 1.014 190 D HN 0.463 nan 8.370 nan 0.000 0.496 191 G N 1.401 110.214 108.800 0.021 0.000 2.588 191 G HA2 0.446 4.405 3.960 -0.002 0.000 0.281 191 G HA3 0.446 4.405 3.960 -0.002 0.000 0.281 191 G C -2.132 172.775 174.900 0.011 0.000 1.236 191 G CA -0.980 44.126 45.100 0.010 0.000 0.969 191 G HN 0.084 nan 8.290 nan 0.000 0.504 192 P HA 0.349 nan 4.420 nan 0.000 0.275 192 P C -0.335 176.958 177.300 -0.012 0.000 1.228 192 P CA -0.150 62.951 63.100 0.003 0.000 0.786 192 P CB 1.489 33.186 31.700 -0.005 0.000 0.927 193 V N -0.015 119.903 119.914 0.007 0.000 3.074 193 V HA 0.521 4.640 4.120 -0.002 0.000 0.314 193 V C -0.290 175.811 176.094 0.013 0.000 1.117 193 V CA -1.321 60.967 62.300 -0.020 0.000 1.014 193 V CB 1.714 33.557 31.823 0.034 0.000 1.057 193 V HN 0.300 nan 8.190 nan 0.000 0.438 194 L N 2.883 124.094 121.223 -0.021 0.000 2.278 194 L HA 0.447 4.787 4.340 -0.002 0.000 0.287 194 L C -0.463 176.458 176.870 0.086 0.000 1.072 194 L CA -0.203 54.628 54.840 -0.015 0.000 0.819 194 L CB 0.820 42.817 42.059 -0.103 0.000 1.176 194 L HN 0.506 nan 8.230 nan 0.000 0.435 195 L N 6.664 127.927 121.223 0.067 0.000 2.257 195 L HA 0.429 4.768 4.340 -0.002 0.000 0.290 195 L C -1.811 175.120 176.870 0.101 0.000 1.044 195 L CA -1.696 53.190 54.840 0.077 0.000 0.810 195 L CB 0.997 43.086 42.059 0.050 0.000 1.193 195 L HN 0.416 nan 8.230 nan 0.000 0.425 196 P HA 0.229 nan 4.420 nan 0.000 0.278 196 P C -1.074 176.375 177.300 0.247 0.000 1.258 196 P CA -0.594 62.687 63.100 0.302 0.000 0.811 196 P CB 1.429 33.332 31.700 0.338 0.000 1.063 197 D N 0.512 121.035 120.400 0.205 0.000 2.354 197 D HA 0.160 4.799 4.640 -0.002 0.000 0.247 197 D C 0.199 176.571 176.300 0.120 0.000 1.138 197 D CA -0.007 54.028 54.000 0.058 0.000 0.958 197 D CB 0.201 40.944 40.800 -0.096 0.000 1.144 197 D HN 0.250 nan 8.370 nan 0.000 0.458 198 N N 1.727 120.497 118.700 0.117 0.000 2.412 198 N HA 0.066 4.805 4.740 -0.002 0.000 0.258 198 N C 0.202 175.848 175.510 0.227 0.000 1.236 198 N CA 0.474 53.620 53.050 0.160 0.000 0.882 198 N CB 0.257 38.815 38.487 0.117 0.000 1.066 198 N HN 0.480 nan 8.380 nan 0.000 0.465 199 H N -0.817 118.306 119.070 0.089 0.000 2.917 199 H HA 0.428 4.983 4.556 -0.002 0.000 0.269 199 H C -1.268 174.160 175.328 0.166 0.000 1.488 199 H CA -0.847 55.248 56.048 0.078 0.000 1.173 199 H CB 0.771 30.488 29.762 -0.076 0.000 1.868 199 H HN 0.546 nan 8.280 nan 0.000 0.600 200 Y N -0.589 119.623 120.300 -0.146 0.000 2.655 200 Y HA 0.701 5.250 4.550 -0.002 0.000 0.336 200 Y C -1.890 173.844 175.900 -0.277 0.000 1.154 200 Y CA -1.432 56.453 58.100 -0.360 0.000 1.055 200 Y CB 1.542 39.672 38.460 -0.549 0.000 1.295 200 Y HN 0.514 nan 8.280 nan 0.000 0.465 201 L N 2.538 123.628 121.223 -0.221 0.000 2.322 201 L HA 0.552 4.892 4.340 -0.002 0.000 0.281 201 L C -0.242 176.523 176.870 -0.175 0.000 1.014 201 L CA -0.993 53.688 54.840 -0.265 0.000 0.815 201 L CB 2.034 43.942 42.059 -0.251 0.000 1.247 201 L HN 0.798 nan 8.230 nan 0.000 0.421 202 S N 1.737 117.341 115.700 -0.160 0.000 2.422 202 S HA 0.556 5.025 4.470 -0.002 0.000 0.298 202 S C -0.331 174.158 174.600 -0.186 0.000 1.118 202 S CA -0.316 57.825 58.200 -0.099 0.000 1.083 202 S CB 0.610 63.804 63.200 -0.010 0.000 0.971 202 S HN 0.604 nan 8.310 nan 0.000 0.478 203 T N 4.808 119.172 114.554 -0.315 0.000 2.856 203 T HA 0.532 4.881 4.350 -0.002 0.000 0.283 203 T C -0.834 173.764 174.700 -0.170 0.000 1.008 203 T CA -0.681 61.240 62.100 -0.298 0.000 0.997 203 T CB 1.584 70.130 68.868 -0.538 0.000 0.992 203 T HN 0.741 nan 8.240 nan 0.000 0.454 204 Q N 1.167 120.960 119.800 -0.012 0.000 2.372 204 Q HA 0.730 5.069 4.340 -0.002 0.000 0.273 204 Q C -1.679 174.383 176.000 0.105 0.000 1.078 204 Q CA -0.663 55.191 55.803 0.085 0.000 0.806 204 Q CB 2.036 30.852 28.738 0.129 0.000 1.332 204 Q HN 0.574 nan 8.270 nan 0.000 0.435 205 S N 1.044 116.827 115.700 0.138 0.000 2.548 205 S HA 0.849 5.318 4.470 -0.002 0.000 0.276 205 S C -1.833 172.809 174.600 0.070 0.000 1.129 205 S CA -0.297 57.938 58.200 0.058 0.000 0.931 205 S CB 1.792 64.974 63.200 -0.030 0.000 1.068 205 S HN 0.774 nan 8.310 nan 0.000 0.480 206 A N 4.251 127.075 122.820 0.005 0.000 2.330 206 A HA 0.794 5.113 4.320 -0.002 0.000 0.313 206 A C -1.131 176.415 177.584 -0.063 0.000 1.124 206 A CA -0.578 51.461 52.037 0.003 0.000 0.774 206 A CB 0.591 19.611 19.000 0.034 0.000 1.198 206 A HN 0.746 nan 8.150 nan 0.000 0.465 207 L N 2.477 123.626 121.223 -0.123 0.000 2.317 207 L HA 0.738 5.077 4.340 -0.002 0.000 0.281 207 L C 0.482 177.291 176.870 -0.102 0.000 1.024 207 L CA -0.401 54.286 54.840 -0.255 0.000 0.810 207 L CB 1.808 43.433 42.059 -0.722 0.000 1.240 207 L HN 0.917 nan 8.230 nan 0.000 0.427 208 S N 1.667 117.408 115.700 0.068 0.000 2.776 208 S HA 0.708 5.178 4.470 -0.002 0.000 0.292 208 S C -1.253 173.469 174.600 0.203 0.000 1.187 208 S CA -1.108 57.208 58.200 0.194 0.000 0.834 208 S CB 2.666 65.918 63.200 0.086 0.000 1.199 208 S HN 0.384 nan 8.310 nan 0.000 0.514 209 K N 0.889 121.364 120.400 0.124 0.000 2.375 209 K HA 0.480 4.799 4.320 -0.002 0.000 0.249 209 K C -1.702 175.014 176.600 0.193 0.000 0.942 209 K CA -0.528 55.818 56.287 0.099 0.000 0.806 209 K CB 1.777 34.264 32.500 -0.022 0.000 1.227 209 K HN 0.798 nan 8.250 nan 0.000 0.430 210 D N 3.702 124.325 120.400 0.371 0.000 2.339 210 D HA 0.119 4.758 4.640 -0.002 0.000 0.241 210 D C -1.315 175.012 176.300 0.045 0.000 1.183 210 D CA -2.070 51.981 54.000 0.085 0.000 0.859 210 D CB 1.199 41.936 40.800 -0.104 0.000 1.067 210 D HN 0.104 nan 8.370 nan 0.000 0.484 211 P HA -0.160 nan 4.420 nan 0.000 0.218 211 P C 0.080 177.372 177.300 -0.013 0.000 1.146 211 P CA 1.115 64.223 63.100 0.013 0.000 0.813 211 P CB 0.296 32.001 31.700 0.008 0.000 0.778 212 N N -0.951 117.723 118.700 -0.043 0.000 2.280 212 N HA 0.040 4.779 4.740 -0.002 0.000 0.192 212 N C 0.255 175.708 175.510 -0.095 0.000 1.109 212 N CA -0.100 52.916 53.050 -0.056 0.000 0.855 212 N CB -0.044 38.413 38.487 -0.051 0.000 0.974 212 N HN 0.128 nan 8.380 nan 0.000 0.482 213 E N 1.208 121.309 120.200 -0.165 0.000 2.167 213 E HA 0.168 4.517 4.350 -0.002 0.000 0.284 213 E C 0.341 176.855 176.600 -0.143 0.000 1.016 213 E CA -0.137 56.095 56.400 -0.280 0.000 0.817 213 E CB 0.607 29.850 29.700 -0.762 0.000 1.080 213 E HN -0.125 nan 8.360 nan 0.000 0.397 214 K N 3.367 123.722 120.400 -0.076 0.000 2.352 214 K HA 0.180 4.499 4.320 -0.002 0.000 0.194 214 K C 0.138 176.763 176.600 0.042 0.000 1.038 214 K CA 0.082 56.368 56.287 -0.002 0.000 1.023 214 K CB 0.350 32.846 32.500 -0.007 0.000 0.840 214 K HN 0.427 nan 8.250 nan 0.000 0.519 215 R N 1.599 122.120 120.500 0.035 0.000 2.582 215 R HA 0.056 4.395 4.340 -0.002 0.000 0.271 215 R C -0.002 176.445 176.300 0.245 0.000 1.078 215 R CA -0.440 55.722 56.100 0.103 0.000 1.127 215 R CB 0.348 30.696 30.300 0.080 0.000 1.038 215 R HN -0.069 nan 8.270 nan 0.000 0.500 216 D N 2.207 122.764 120.400 0.262 0.000 2.417 216 D HA 0.001 4.641 4.640 -0.002 0.000 0.250 216 D C -0.420 176.198 176.300 0.530 0.000 1.166 216 D CA 0.674 54.895 54.000 0.369 0.000 0.881 216 D CB 0.361 41.349 40.800 0.313 0.000 1.164 216 D HN 0.545 nan 8.370 nan 0.000 0.467 217 H N 1.387 120.539 119.070 0.136 0.000 2.918 217 H HA 0.531 5.086 4.556 -0.001 0.000 0.303 217 H C -1.576 173.178 175.328 -0.957 0.000 1.380 217 H CA -1.138 54.739 56.048 -0.284 0.000 1.134 217 H CB 0.973 30.651 29.762 -0.141 0.000 1.842 217 H HN 0.412 nan 8.280 nan 0.000 0.533 218 M N 2.077 121.071 119.600 -1.010 0.000 2.277 218 M HA 0.447 4.926 4.480 -0.002 0.000 0.282 218 M C -2.117 174.089 176.300 -0.157 0.000 1.074 218 M CA -0.717 54.148 55.300 -0.725 0.000 0.954 218 M CB 1.999 34.041 32.600 -0.929 0.000 1.672 218 M HN 0.383 nan 8.290 nan 0.000 0.471 219 V N 5.654 125.543 119.914 -0.041 0.000 2.427 219 V HA 0.621 4.741 4.120 -0.002 0.000 0.286 219 V C -0.755 175.335 176.094 -0.006 0.000 1.034 219 V CA -0.639 61.660 62.300 -0.003 0.000 0.893 219 V CB 1.740 33.578 31.823 0.025 0.000 0.982 219 V HN 0.846 nan 8.190 nan 0.000 0.452 220 L N 5.951 127.165 121.223 -0.015 0.000 2.410 220 L HA 0.761 5.100 4.340 -0.002 0.000 0.270 220 L C -1.636 175.179 176.870 -0.091 0.000 0.983 220 L CA -0.754 54.069 54.840 -0.028 0.000 0.822 220 L CB 1.918 44.026 42.059 0.082 0.000 1.285 220 L HN 0.623 nan 8.230 nan 0.000 0.409 221 L N 4.244 125.392 121.223 -0.124 0.000 2.356 221 L HA 0.628 4.967 4.340 -0.002 0.000 0.277 221 L C -1.081 175.614 176.870 -0.292 0.000 0.996 221 L CA 0.240 54.947 54.840 -0.221 0.000 0.822 221 L CB 1.768 43.736 42.059 -0.151 0.000 1.256 221 L HN 0.775 nan 8.230 nan 0.000 0.413 222 E N 3.646 123.562 120.200 -0.474 0.000 2.314 222 E HA 0.549 4.898 4.350 -0.002 0.000 0.272 222 E C -1.951 174.266 176.600 -0.639 0.000 0.884 222 E CA -0.623 55.541 56.400 -0.393 0.000 0.753 222 E CB 1.560 31.135 29.700 -0.208 0.000 1.213 222 E HN 0.510 nan 8.360 nan 0.000 0.432 223 F N 2.145 122.082 119.950 -0.021 0.000 2.529 223 F HA 0.502 5.028 4.527 -0.002 0.000 0.320 223 F C -0.679 175.092 175.800 -0.049 0.000 1.118 223 F CA -0.721 57.270 58.000 -0.015 0.000 0.915 223 F CB 2.037 41.034 39.000 -0.006 0.000 1.161 223 F HN 0.122 nan 8.300 nan 0.000 0.445 224 V N 2.037 122.016 119.914 0.107 0.000 2.623 224 V HA 0.663 4.782 4.120 -0.002 0.000 0.304 224 V C -0.712 175.358 176.094 -0.040 0.000 1.054 224 V CA -0.649 61.642 62.300 -0.016 0.000 0.882 224 V CB 2.157 33.938 31.823 -0.069 0.000 1.002 224 V HN 0.798 nan 8.190 nan 0.000 0.424 225 T N 3.390 117.876 114.554 -0.113 0.000 2.879 225 T HA 0.706 5.055 4.350 -0.002 0.000 0.290 225 T C 0.033 174.541 174.700 -0.320 0.000 0.993 225 T CA -0.304 61.692 62.100 -0.174 0.000 0.975 225 T CB 1.791 70.592 68.868 -0.111 0.000 0.981 225 T HN 0.987 nan 8.240 nan 0.000 0.439 226 A N 2.366 124.888 122.820 -0.496 0.000 2.371 226 A HA 0.886 5.205 4.320 -0.002 0.000 0.257 226 A C 0.375 177.643 177.584 -0.526 0.000 1.089 226 A CA -0.144 51.503 52.037 -0.649 0.000 0.794 226 A CB 0.092 18.304 19.000 -1.312 0.000 1.029 226 A HN 1.289 nan 8.150 nan 0.000 0.488 227 A N -0.281 122.152 122.820 -0.646 0.000 2.515 227 A HA 0.788 5.107 4.320 -0.002 0.000 0.299 227 A C 0.633 177.844 177.584 -0.621 0.000 1.179 227 A CA 0.002 51.672 52.037 -0.610 0.000 0.656 227 A CB -0.022 18.572 19.000 -0.678 0.000 1.306 227 A HN 2.632 nan 8.150 nan 0.000 0.459 228 G N -1.467 107.176 108.800 -0.262 0.000 2.176 228 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.232 228 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.232 228 G C -0.126 174.821 174.900 0.077 0.000 0.986 228 G CA 0.332 45.472 45.100 0.066 0.000 0.643 228 G HN 1.069 nan 8.290 nan 0.000 0.522 229 I N 2.119 122.707 120.570 0.030 0.000 2.474 229 I HA 0.506 4.675 4.170 -0.002 0.000 0.294 229 I C 1.463 177.683 176.117 0.172 0.000 1.005 229 I CA 0.403 61.737 61.300 0.057 0.000 1.113 229 I CB 0.697 38.671 38.000 -0.044 0.000 1.289 229 I HN 0.832 nan 8.210 nan 0.000 0.436 230 T N 0.000 114.630 114.554 0.126 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.151 62.100 0.085 0.000 1.349 230 T CB 0.000 68.918 68.868 0.083 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658