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 2qv6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIQITVIQID NYGPWTVTPN PRRESDLQAL QSRLYADLNL MFGAHKGLVF DATA SEQUENCE YTRFDNLIAI TNGIDLITHK RIQESIRNRY PFTVSMVIAS AETPYEAQKL DATA SEQUENCE ATETLQEYGS AQDENRKEVL DVANELVVDG YVQIAHIDIN NITGTLTDIV DATA SEQUENCE SAYDTYLNVN KVKLALMEEL LKYNALLFFI GGDNFMAPSN GMSEEDFLDI DATA SEQUENCE FNRINKKYKI ELKAGIGIGR TAEDASNLAD IGLEKIRGKL VDKNVCTLKQ 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 0.000 176.204 176.300 -0.160 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 2.813 123.286 120.570 -0.162 0.000 2.385 2 I HA 0.380 4.549 4.170 -0.002 0.000 0.294 2 I C -0.125 175.958 176.117 -0.056 0.000 0.988 2 I CA -0.139 61.091 61.300 -0.116 0.000 1.265 2 I CB 1.424 39.355 38.000 -0.114 0.000 1.388 2 I HN 0.776 nan 8.210 nan 0.000 0.480 3 Q N 7.643 127.422 119.800 -0.035 0.000 2.322 3 Q HA 0.472 4.811 4.340 -0.002 0.000 0.265 3 Q C -1.663 174.324 176.000 -0.022 0.000 0.985 3 Q CA -0.740 55.050 55.803 -0.022 0.000 0.849 3 Q CB 1.426 30.163 28.738 -0.003 0.000 1.274 3 Q HN 0.520 nan 8.270 nan 0.000 0.449 4 I N 2.819 123.371 120.570 -0.030 0.000 2.569 4 I HA 0.400 4.569 4.170 -0.002 0.000 0.296 4 I C -0.455 175.633 176.117 -0.049 0.000 1.028 4 I CA -0.566 60.712 61.300 -0.037 0.000 1.082 4 I CB 2.168 40.151 38.000 -0.027 0.000 1.264 4 I HN 0.627 nan 8.210 nan 0.000 0.429 5 T N 4.717 119.231 114.554 -0.067 0.000 2.809 5 T HA 0.491 4.840 4.350 -0.002 0.000 0.284 5 T C -0.161 174.495 174.700 -0.074 0.000 0.992 5 T CA -0.403 61.663 62.100 -0.057 0.000 0.957 5 T CB 1.865 70.736 68.868 0.005 0.000 0.942 5 T HN 0.205 nan 8.240 nan 0.000 0.439 6 V N 5.213 125.094 119.914 -0.055 0.000 2.465 6 V HA 0.496 4.615 4.120 -0.002 0.000 0.279 6 V C -0.024 176.047 176.094 -0.039 0.000 1.045 6 V CA -0.627 61.644 62.300 -0.049 0.000 0.938 6 V CB 1.005 32.803 31.823 -0.042 0.000 0.986 6 V HN 0.756 nan 8.190 nan 0.000 0.467 7 I N 4.545 125.091 120.570 -0.040 0.000 2.465 7 I HA 0.541 4.710 4.170 -0.002 0.000 0.291 7 I C -0.338 175.749 176.117 -0.051 0.000 1.014 7 I CA -0.368 60.915 61.300 -0.028 0.000 1.093 7 I CB 1.786 39.781 38.000 -0.008 0.000 1.267 7 I HN 0.592 nan 8.210 nan 0.000 0.431 8 Q N 5.975 125.737 119.800 -0.063 0.000 2.323 8 Q HA 0.547 4.886 4.340 -0.002 0.000 0.271 8 Q C -1.221 174.697 176.000 -0.138 0.000 1.048 8 Q CA -0.765 54.988 55.803 -0.084 0.000 0.792 8 Q CB 2.382 31.091 28.738 -0.048 0.000 1.280 8 Q HN 0.603 nan 8.270 nan 0.000 0.441 9 I N 3.789 124.211 120.570 -0.245 0.000 2.505 9 I HA 0.020 4.189 4.170 -0.002 0.000 0.287 9 I C -0.082 175.926 176.117 -0.181 0.000 1.104 9 I CA -0.121 60.944 61.300 -0.393 0.000 1.387 9 I CB 0.280 37.711 38.000 -0.948 0.000 1.404 9 I HN 0.467 nan 8.210 nan 0.000 0.528 10 D N 6.390 126.730 120.400 -0.100 0.000 2.458 10 D HA -0.079 4.560 4.640 -0.002 0.000 0.243 10 D C 0.821 177.156 176.300 0.057 0.000 1.146 10 D CA 0.505 54.503 54.000 -0.004 0.000 0.877 10 D CB 0.302 41.112 40.800 0.017 0.000 1.176 10 D HN 0.497 nan 8.370 nan 0.000 0.461 11 N N 1.419 120.173 118.700 0.090 0.000 2.708 11 N HA -0.305 4.434 4.740 -0.002 0.000 0.251 11 N C 0.292 175.932 175.510 0.216 0.000 1.017 11 N CA 0.277 53.407 53.050 0.133 0.000 0.742 11 N CB -1.103 37.459 38.487 0.125 0.000 0.943 11 N HN 0.462 nan 8.380 nan 0.000 0.539 12 Y N -0.816 119.506 120.300 0.036 0.000 2.263 12 Y HA 0.129 4.678 4.550 -0.002 0.000 0.292 12 Y C 2.147 178.154 175.900 0.180 0.000 1.130 12 Y CA 2.019 60.155 58.100 0.060 0.000 1.179 12 Y CB -0.597 37.820 38.460 -0.072 0.000 0.998 12 Y HN 0.201 nan 8.280 nan 0.000 0.532 13 G N 0.534 109.388 108.800 0.091 0.000 2.459 13 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 13 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 13 G C -0.420 174.483 174.900 0.006 0.000 1.183 13 G CA 0.986 46.081 45.100 -0.007 0.000 0.776 13 G HN 0.350 nan 8.290 nan 0.000 0.552 14 P HA -0.129 nan 4.420 nan 0.000 0.216 14 P C 1.259 178.614 177.300 0.093 0.000 1.150 14 P CA 1.017 64.158 63.100 0.069 0.000 0.837 14 P CB -0.104 31.653 31.700 0.095 0.000 0.786 15 W N 0.915 122.215 121.300 0.000 0.000 2.388 15 W HA -0.164 4.495 4.660 -0.002 0.000 0.294 15 W C 2.067 178.569 176.519 -0.028 0.000 1.212 15 W CA 2.382 59.748 57.345 0.034 0.000 1.271 15 W CB -1.001 28.550 29.460 0.152 0.000 1.126 15 W HN -0.029 nan 8.180 nan 0.000 0.535 16 T N -1.953 112.524 114.554 -0.127 0.000 2.995 16 T HA -0.166 4.183 4.350 -0.002 0.000 0.269 16 T C 1.383 175.881 174.700 -0.338 0.000 1.091 16 T CA 1.592 63.481 62.100 -0.351 0.000 1.128 16 T CB -0.763 67.933 68.868 -0.286 0.000 0.891 16 T HN 0.258 nan 8.240 nan 0.000 0.492 17 V N -2.304 117.472 119.914 -0.230 0.000 3.477 17 V HA 0.425 4.544 4.120 -0.002 0.000 0.297 17 V C 0.220 176.223 176.094 -0.151 0.000 1.433 17 V CA -0.495 61.704 62.300 -0.169 0.000 1.052 17 V CB -0.257 31.504 31.823 -0.103 0.000 0.895 17 V HN 0.309 nan 8.190 nan 0.000 0.438 18 T N 3.321 117.768 114.554 -0.179 0.000 2.829 18 T HA 0.507 4.856 4.350 -0.002 0.000 0.280 18 T C -1.668 172.927 174.700 -0.176 0.000 0.999 18 T CA -0.773 61.248 62.100 -0.130 0.000 0.983 18 T CB 2.035 70.868 68.868 -0.059 0.000 0.968 18 T HN 0.177 nan 8.240 nan 0.000 0.446 19 P HA 0.055 nan 4.420 nan 0.000 0.229 19 P C -0.253 176.997 177.300 -0.084 0.000 1.160 19 P CA 0.446 63.501 63.100 -0.076 0.000 0.777 19 P CB 0.441 32.109 31.700 -0.052 0.000 0.814 20 N N -0.250 118.380 118.700 -0.117 0.000 2.321 20 N HA 0.349 5.088 4.740 -0.002 0.000 0.290 20 N C -3.071 172.352 175.510 -0.146 0.000 1.212 20 N CA -2.088 50.897 53.050 -0.108 0.000 0.767 20 N CB 0.627 39.061 38.487 -0.088 0.000 1.494 20 N HN -0.184 nan 8.380 nan 0.000 0.479 21 P HA 0.080 nan 4.420 nan 0.000 0.266 21 P C -0.367 176.855 177.300 -0.130 0.000 1.193 21 P CA 0.340 63.367 63.100 -0.122 0.000 0.770 21 P CB 0.642 32.294 31.700 -0.080 0.000 0.836 22 R N 1.831 122.244 120.500 -0.145 0.000 2.664 22 R HA 0.431 4.770 4.340 -0.002 0.000 0.286 22 R C 0.259 176.523 176.300 -0.061 0.000 0.967 22 R CA -1.093 54.932 56.100 -0.124 0.000 0.933 22 R CB 1.376 31.564 30.300 -0.187 0.000 1.146 22 R HN 0.401 nan 8.270 nan 0.000 0.468 23 R N 1.470 121.949 120.500 -0.035 0.000 2.504 23 R HA -0.138 4.201 4.340 -0.002 0.000 0.291 23 R C 0.969 177.271 176.300 0.003 0.000 0.974 23 R CA 0.299 56.391 56.100 -0.014 0.000 1.077 23 R CB 0.421 30.718 30.300 -0.004 0.000 0.926 23 R HN 0.601 nan 8.270 nan 0.000 0.407 24 E N 1.995 122.195 120.200 -0.000 0.000 2.072 24 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 24 E C 1.483 178.092 176.600 0.015 0.000 0.985 24 E CA 2.097 58.502 56.400 0.007 0.000 0.801 24 E CB 0.070 29.768 29.700 -0.003 0.000 0.750 24 E HN 0.723 nan 8.360 nan 0.000 0.452 25 S N 0.345 116.052 115.700 0.011 0.000 2.383 25 S HA -0.206 4.263 4.470 -0.002 0.000 0.229 25 S C 1.593 176.212 174.600 0.033 0.000 1.030 25 S CA 1.428 59.636 58.200 0.014 0.000 1.002 25 S CB -0.473 62.732 63.200 0.009 0.000 0.829 25 S HN 0.218 nan 8.310 nan 0.000 0.467 26 D N 1.836 122.264 120.400 0.047 0.000 2.117 26 D HA 0.030 4.669 4.640 -0.002 0.000 0.198 26 D C 2.019 178.396 176.300 0.129 0.000 0.982 26 D CA 0.940 54.989 54.000 0.081 0.000 0.828 26 D CB -0.360 40.490 40.800 0.083 0.000 0.967 26 D HN 0.383 nan 8.370 nan 0.000 0.464 27 L N 0.655 121.956 121.223 0.130 0.000 2.093 27 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 27 L C 2.480 179.424 176.870 0.124 0.000 1.085 27 L CA 0.809 55.763 54.840 0.190 0.000 0.755 27 L CB -0.337 41.822 42.059 0.167 0.000 0.904 27 L HN -0.012 nan 8.230 nan 0.000 0.435 28 Q N 0.094 119.917 119.800 0.039 0.000 2.050 28 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 28 Q C 2.436 178.443 176.000 0.011 0.000 0.980 28 Q CA 1.847 57.630 55.803 -0.034 0.000 0.840 28 Q CB -0.491 28.214 28.738 -0.055 0.000 0.898 28 Q HN 0.503 nan 8.270 nan 0.000 0.424 29 A N 0.820 123.673 122.820 0.055 0.000 1.902 29 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 29 A C 2.130 179.793 177.584 0.131 0.000 1.181 29 A CA 1.373 53.457 52.037 0.078 0.000 0.623 29 A CB -0.642 18.399 19.000 0.068 0.000 0.818 29 A HN 0.328 nan 8.150 nan 0.000 0.443 30 L N -0.093 121.238 121.223 0.179 0.000 2.017 30 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 30 L C 2.420 179.471 176.870 0.303 0.000 1.073 30 L CA 2.349 57.353 54.840 0.272 0.000 0.745 30 L CB -0.818 41.454 42.059 0.355 0.000 0.894 30 L HN 0.516 nan 8.230 nan 0.000 0.432 31 Q N -1.268 118.670 119.800 0.229 0.000 2.123 31 Q HA -0.106 4.233 4.340 -0.002 0.000 0.199 31 Q C 2.109 178.267 176.000 0.263 0.000 0.966 31 Q CA 1.619 57.546 55.803 0.207 0.000 0.845 31 Q CB -0.061 28.727 28.738 0.082 0.000 0.907 31 Q HN 0.550 nan 8.270 nan 0.000 0.439 32 S N 0.788 116.604 115.700 0.193 0.000 2.387 32 S HA -0.108 4.361 4.470 -0.002 0.000 0.226 32 S C 1.790 176.543 174.600 0.256 0.000 1.026 32 S CA 0.830 59.185 58.200 0.259 0.000 0.972 32 S CB -0.141 63.148 63.200 0.148 0.000 0.814 32 S HN 0.261 nan 8.310 nan 0.000 0.477 33 R N 0.779 121.409 120.500 0.217 0.000 2.081 33 R HA -0.035 4.304 4.340 -0.002 0.000 0.235 33 R C 2.290 178.747 176.300 0.262 0.000 1.131 33 R CA 1.048 57.275 56.100 0.213 0.000 0.960 33 R CB -0.424 30.002 30.300 0.211 0.000 0.856 33 R HN 0.358 nan 8.270 nan 0.000 0.436 34 L N -0.242 121.152 121.223 0.285 0.000 2.017 34 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 34 L C 2.015 178.978 176.870 0.155 0.000 1.073 34 L CA 1.741 56.652 54.840 0.120 0.000 0.745 34 L CB -0.791 41.262 42.059 -0.011 0.000 0.894 34 L HN 0.215 nan 8.230 nan 0.000 0.432 35 Y N 0.624 120.986 120.300 0.104 0.000 2.128 35 Y HA -0.265 4.284 4.550 -0.002 0.000 0.284 35 Y C 2.398 178.338 175.900 0.066 0.000 1.154 35 Y CA 1.651 59.807 58.100 0.092 0.000 1.149 35 Y CB -1.030 37.531 38.460 0.168 0.000 0.976 35 Y HN 0.283 nan 8.280 nan 0.000 0.505 36 A N 0.194 122.985 122.820 -0.048 0.000 1.883 36 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 36 A C 2.023 179.557 177.584 -0.084 0.000 1.186 36 A CA 2.147 54.099 52.037 -0.141 0.000 0.624 36 A CB -1.054 17.932 19.000 -0.022 0.000 0.822 36 A HN 0.520 nan 8.150 nan 0.000 0.444 37 D N -0.067 120.343 120.400 0.015 0.000 2.104 37 D HA -0.127 4.512 4.640 -0.002 0.000 0.194 37 D C 1.919 178.215 176.300 -0.006 0.000 0.994 37 D CA 1.064 55.080 54.000 0.027 0.000 0.830 37 D CB -0.366 40.500 40.800 0.110 0.000 0.959 37 D HN 0.441 nan 8.370 nan 0.000 0.452 38 L N 0.569 121.799 121.223 0.011 0.000 2.046 38 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 38 L C 2.162 179.085 176.870 0.088 0.000 1.077 38 L CA 0.859 55.749 54.840 0.083 0.000 0.747 38 L CB -0.346 41.801 42.059 0.147 0.000 0.896 38 L HN 0.059 nan 8.230 nan 0.000 0.432 39 N N 0.019 118.671 118.700 -0.080 0.000 2.142 39 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 39 N C 1.956 177.418 175.510 -0.080 0.000 1.023 39 N CA 1.145 54.114 53.050 -0.135 0.000 0.852 39 N CB -0.119 38.177 38.487 -0.318 0.000 0.998 39 N HN 0.297 nan 8.380 nan 0.000 0.424 40 L N 0.458 121.633 121.223 -0.080 0.000 2.017 40 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 40 L C 2.410 179.249 176.870 -0.052 0.000 1.073 40 L CA 1.076 55.877 54.840 -0.064 0.000 0.745 40 L CB -0.322 41.702 42.059 -0.058 0.000 0.894 40 L HN 0.163 nan 8.230 nan 0.000 0.432 41 M N -1.541 118.026 119.600 -0.054 0.000 2.123 41 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 41 M C 2.250 178.501 176.300 -0.082 0.000 1.069 41 M CA 1.747 56.991 55.300 -0.094 0.000 1.133 41 M CB -0.328 32.171 32.600 -0.168 0.000 1.356 41 M HN 0.057 nan 8.290 nan 0.000 0.415 42 F N 0.436 120.357 119.950 -0.049 0.000 2.234 42 F HA 0.002 4.528 4.527 -0.002 0.000 0.299 42 F C 2.533 178.307 175.800 -0.044 0.000 1.087 42 F CA 1.375 59.340 58.000 -0.058 0.000 1.340 42 F CB -1.128 37.796 39.000 -0.127 0.000 1.031 42 F HN 0.155 nan 8.300 nan 0.000 0.500 43 G N -0.456 108.399 108.800 0.092 0.000 2.422 43 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.218 43 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.218 43 G C 1.879 176.760 174.900 -0.032 0.000 1.146 43 G CA 0.703 45.805 45.100 0.003 0.000 0.769 43 G HN 0.424 nan 8.290 nan 0.000 0.547 44 A N -0.343 122.433 122.820 -0.073 0.000 2.125 44 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 44 A C 1.730 179.092 177.584 -0.369 0.000 1.156 44 A CA 1.140 53.052 52.037 -0.208 0.000 0.671 44 A CB -0.387 18.461 19.000 -0.253 0.000 0.794 44 A HN 0.512 nan 8.150 nan 0.000 0.459 45 H N -1.305 117.748 119.070 -0.029 0.000 2.581 45 H HA 0.201 4.756 4.556 -0.002 0.000 0.275 45 H C -0.246 175.087 175.328 0.008 0.000 1.126 45 H CA 0.287 56.327 56.048 -0.013 0.000 1.097 45 H CB 0.219 29.967 29.762 -0.024 0.000 1.626 45 H HN 0.560 nan 8.280 nan 0.000 0.565 46 K N -0.103 120.332 120.400 0.058 0.000 3.291 46 K HA -0.125 4.194 4.320 -0.002 0.000 0.290 46 K C 0.781 177.403 176.600 0.037 0.000 1.235 46 K CA 0.537 56.845 56.287 0.035 0.000 0.848 46 K CB -1.339 31.181 32.500 0.033 0.000 1.295 46 K HN 0.418 nan 8.250 nan 0.000 0.497 47 G N 0.282 109.115 108.800 0.055 0.000 2.557 47 G HA2 0.706 4.665 3.960 -0.002 0.000 0.302 47 G HA3 0.706 4.665 3.960 -0.002 0.000 0.302 47 G C -1.009 173.834 174.900 -0.095 0.000 1.311 47 G CA -0.602 44.491 45.100 -0.012 0.000 1.030 47 G HN 0.065 nan 8.290 nan 0.000 0.509 48 L N -0.929 120.160 121.223 -0.224 0.000 2.472 48 L HA 0.699 5.038 4.340 -0.002 0.000 0.260 48 L C -1.011 175.511 176.870 -0.580 0.000 0.963 48 L CA -0.655 53.961 54.840 -0.372 0.000 0.829 48 L CB 2.318 44.139 42.059 -0.397 0.000 1.348 48 L HN 0.400 nan 8.230 nan 0.000 0.408 49 V N 3.639 123.181 119.914 -0.620 0.000 2.735 49 V HA 0.589 4.708 4.120 -0.002 0.000 0.310 49 V C -0.962 174.785 176.094 -0.578 0.000 1.061 49 V CA -0.490 61.485 62.300 -0.541 0.000 0.913 49 V CB 1.815 33.508 31.823 -0.217 0.000 1.005 49 V HN 0.541 nan 8.190 nan 0.000 0.428 50 F N 2.781 122.590 119.950 -0.236 0.000 2.469 50 F HA 0.447 4.973 4.527 -0.002 0.000 0.332 50 F C 0.861 176.355 175.800 -0.510 0.000 1.103 50 F CA -0.961 56.776 58.000 -0.439 0.000 0.979 50 F CB 1.218 39.481 39.000 -1.229 0.000 1.137 50 F HN 0.687 nan 8.300 nan 0.000 0.463 51 Y N -0.100 119.834 120.300 -0.610 0.000 2.293 51 Y HA 0.015 4.564 4.550 -0.001 0.000 0.291 51 Y C 1.454 176.928 175.900 -0.709 0.000 1.137 51 Y CA 0.729 58.157 58.100 -1.119 0.000 1.202 51 Y CB -1.443 35.918 38.460 -1.832 0.000 0.990 51 Y HN 0.733 nan 8.280 nan 0.000 0.537 52 T N -0.081 114.104 114.554 -0.614 0.000 13.799 52 T HA -0.387 3.962 4.350 -0.002 0.000 0.419 52 T C 1.012 175.660 174.700 -0.086 0.000 1.441 52 T CA 2.391 64.367 62.100 -0.207 0.000 2.344 52 T CB -1.016 67.812 68.868 -0.067 0.000 2.779 52 T HN 0.560 nan 8.240 nan 0.000 0.440 53 R N 0.758 121.240 120.500 -0.030 0.000 2.508 53 R HA 0.526 4.865 4.340 -0.002 0.000 0.300 53 R C 0.626 177.079 176.300 0.255 0.000 0.970 53 R CA 0.371 56.549 56.100 0.131 0.000 1.102 53 R CB 0.359 30.739 30.300 0.134 0.000 1.246 53 R HN 0.541 nan 8.270 nan 0.000 0.539 54 F N 0.251 120.253 119.950 0.087 0.000 2.545 54 F HA -0.417 4.110 4.527 -0.001 0.000 0.690 54 F C 1.640 177.406 175.800 -0.058 0.000 0.488 54 F CA 1.903 59.918 58.000 0.024 0.000 0.791 54 F CB -1.232 37.797 39.000 0.047 0.000 1.653 54 F HN 0.220 nan 8.300 nan 0.000 0.266 55 D N 0.330 120.814 120.400 0.141 0.000 2.363 55 D HA 0.006 4.645 4.640 -0.002 0.000 0.220 55 D C 0.039 176.304 176.300 -0.059 0.000 0.994 55 D CA 1.108 55.082 54.000 -0.043 0.000 0.890 55 D CB -0.230 40.661 40.800 0.153 0.000 0.906 55 D HN 0.472 nan 8.370 nan 0.000 0.530 56 N N 0.052 118.745 118.700 -0.011 0.000 2.500 56 N HA 0.312 5.051 4.740 -0.002 0.000 0.291 56 N C -1.447 174.037 175.510 -0.043 0.000 1.092 56 N CA -0.449 52.587 53.050 -0.023 0.000 0.890 56 N CB 2.076 40.570 38.487 0.012 0.000 1.466 56 N HN -0.045 nan 8.380 nan 0.000 0.507 57 L N 2.048 123.235 121.223 -0.060 0.000 2.323 57 L HA 0.692 5.031 4.340 -0.002 0.000 0.265 57 L C -0.154 176.666 176.870 -0.083 0.000 1.012 57 L CA -0.607 54.181 54.840 -0.087 0.000 0.820 57 L CB 2.042 44.057 42.059 -0.073 0.000 1.334 57 L HN 0.368 nan 8.230 nan 0.000 0.427 58 I N 1.254 121.754 120.570 -0.116 0.000 2.465 58 I HA 0.783 4.952 4.170 -0.002 0.000 0.291 58 I C -0.460 175.564 176.117 -0.155 0.000 1.014 58 I CA -0.556 60.686 61.300 -0.096 0.000 1.093 58 I CB 1.960 39.956 38.000 -0.006 0.000 1.267 58 I HN 0.708 nan 8.210 nan 0.000 0.431 59 A N 7.039 129.745 122.820 -0.190 0.000 2.401 59 A HA 0.828 5.147 4.320 -0.002 0.000 0.310 59 A C -0.867 176.593 177.584 -0.208 0.000 1.075 59 A CA -0.530 51.313 52.037 -0.323 0.000 0.746 59 A CB 1.209 19.837 19.000 -0.618 0.000 1.277 59 A HN 0.652 nan 8.150 nan 0.000 0.425 60 I N 2.139 122.596 120.570 -0.189 0.000 2.312 60 I HA 0.325 4.494 4.170 -0.002 0.000 0.290 60 I C 0.721 176.769 176.117 -0.116 0.000 1.008 60 I CA -0.105 61.143 61.300 -0.087 0.000 1.226 60 I CB 1.761 39.758 38.000 -0.005 0.000 1.371 60 I HN 0.764 nan 8.210 nan 0.000 0.468 61 T N -0.030 114.487 114.554 -0.062 0.000 3.339 61 T HA 0.228 4.577 4.350 -0.002 0.000 0.292 61 T C 0.295 175.027 174.700 0.053 0.000 1.012 61 T CA -0.723 61.372 62.100 -0.009 0.000 0.937 61 T CB -0.735 68.161 68.868 0.047 0.000 1.164 61 T HN 0.371 nan 8.240 nan 0.000 0.509 62 N N 2.264 120.981 118.700 0.029 0.000 2.294 62 N HA 0.372 5.111 4.740 -0.002 0.000 0.263 62 N C 1.475 177.019 175.510 0.057 0.000 1.281 62 N CA 1.955 55.029 53.050 0.039 0.000 0.846 62 N CB -0.049 38.456 38.487 0.030 0.000 1.061 62 N HN 0.624 nan 8.380 nan 0.000 0.478 63 G N 1.547 110.385 108.800 0.062 0.000 2.176 63 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.253 63 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.253 63 G C 0.047 174.993 174.900 0.076 0.000 0.979 63 G CA -0.203 44.937 45.100 0.065 0.000 0.641 63 G HN 0.541 nan 8.290 nan 0.000 0.530 64 I N 2.872 123.503 120.570 0.101 0.000 2.307 64 I HA 0.339 4.508 4.170 -0.002 0.000 0.289 64 I C 0.475 176.698 176.117 0.176 0.000 1.021 64 I CA -0.888 60.470 61.300 0.098 0.000 1.224 64 I CB 0.873 38.928 38.000 0.091 0.000 1.376 64 I HN 0.291 nan 8.210 nan 0.000 0.470 65 D N 5.517 125.976 120.400 0.098 0.000 2.414 65 D HA 0.032 4.671 4.640 -0.002 0.000 0.259 65 D C 0.803 177.208 176.300 0.174 0.000 1.269 65 D CA -0.473 53.586 54.000 0.099 0.000 1.028 65 D CB 0.970 41.792 40.800 0.038 0.000 1.093 65 D HN 0.275 nan 8.370 nan 0.000 0.545 66 L N -0.527 120.741 121.223 0.074 0.000 2.179 66 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 66 L C 2.054 178.961 176.870 0.060 0.000 1.096 66 L CA 0.892 55.758 54.840 0.044 0.000 0.779 66 L CB -0.318 41.729 42.059 -0.020 0.000 0.922 66 L HN 0.419 nan 8.230 nan 0.000 0.443 67 I N -0.955 119.630 120.570 0.024 0.000 2.252 67 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 67 I C 2.308 178.403 176.117 -0.037 0.000 1.102 67 I CA 1.395 62.692 61.300 -0.005 0.000 1.385 67 I CB -1.972 36.019 38.000 -0.015 0.000 1.064 67 I HN 0.225 nan 8.210 nan 0.000 0.414 68 T N -0.296 114.211 114.554 -0.079 0.000 2.788 68 T HA -0.192 4.157 4.350 -0.002 0.000 0.268 68 T C 1.869 176.427 174.700 -0.237 0.000 1.044 68 T CA 1.533 63.492 62.100 -0.235 0.000 1.139 68 T CB -0.430 68.169 68.868 -0.449 0.000 0.867 68 T HN 0.366 nan 8.240 nan 0.000 0.454 69 H N 0.832 119.816 119.070 -0.143 0.000 2.321 69 H HA 0.051 4.606 4.556 -0.002 0.000 0.300 69 H C 2.419 177.687 175.328 -0.101 0.000 1.087 69 H CA 1.518 57.513 56.048 -0.089 0.000 1.319 69 H CB -0.024 29.748 29.762 0.016 0.000 1.379 69 H HN 0.211 nan 8.280 nan 0.000 0.501 70 K N 0.737 121.169 120.400 0.053 0.000 2.063 70 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 70 K C 2.000 178.577 176.600 -0.038 0.000 1.048 70 K CA 1.311 57.600 56.287 0.003 0.000 0.928 70 K CB 0.114 32.613 32.500 -0.002 0.000 0.713 70 K HN 0.253 nan 8.250 nan 0.000 0.442 71 R N 0.140 120.598 120.500 -0.070 0.000 2.115 71 R HA -0.031 4.308 4.340 -0.002 0.000 0.226 71 R C 2.323 178.557 176.300 -0.110 0.000 1.100 71 R CA 0.967 57.019 56.100 -0.081 0.000 0.980 71 R CB -0.237 30.014 30.300 -0.082 0.000 0.875 71 R HN 0.300 nan 8.270 nan 0.000 0.445 72 I N 0.989 121.448 120.570 -0.184 0.000 2.252 72 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 72 I C 2.814 178.851 176.117 -0.133 0.000 1.102 72 I CA 1.194 62.351 61.300 -0.238 0.000 1.385 72 I CB -0.318 37.364 38.000 -0.530 0.000 1.064 72 I HN 0.227 nan 8.210 nan 0.000 0.414 73 Q N 1.066 120.815 119.800 -0.085 0.000 2.096 73 Q HA -0.301 4.038 4.340 -0.002 0.000 0.204 73 Q C 2.143 178.129 176.000 -0.023 0.000 0.982 73 Q CA 2.058 57.841 55.803 -0.034 0.000 0.850 73 Q CB -0.068 28.664 28.738 -0.009 0.000 0.901 73 Q HN 0.473 nan 8.270 nan 0.000 0.422 74 E N -0.652 119.530 120.200 -0.029 0.000 2.110 74 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 74 E C 1.937 178.531 176.600 -0.012 0.000 0.988 74 E CA 1.213 57.602 56.400 -0.018 0.000 0.804 74 E CB -0.141 29.545 29.700 -0.024 0.000 0.745 74 E HN 0.257 nan 8.360 nan 0.000 0.458 75 S N -0.172 115.515 115.700 -0.021 0.000 2.368 75 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 75 S C 1.906 176.537 174.600 0.051 0.000 1.029 75 S CA 0.897 59.096 58.200 -0.002 0.000 0.988 75 S CB -0.134 63.053 63.200 -0.022 0.000 0.838 75 S HN 0.278 nan 8.310 nan 0.000 0.462 76 I N 2.038 122.637 120.570 0.048 0.000 2.202 76 I HA -0.076 4.093 4.170 -0.002 0.000 0.242 76 I C 2.572 178.768 176.117 0.131 0.000 1.091 76 I CA 1.348 62.715 61.300 0.112 0.000 1.368 76 I CB -1.535 36.438 38.000 -0.046 0.000 1.058 76 I HN 0.397 nan 8.210 nan 0.000 0.410 77 R N 1.341 121.870 120.500 0.049 0.000 2.117 77 R HA -0.195 4.144 4.340 -0.002 0.000 0.243 77 R C 1.835 178.142 176.300 0.011 0.000 1.143 77 R CA 2.102 58.218 56.100 0.026 0.000 0.968 77 R CB -0.319 29.989 30.300 0.013 0.000 0.863 77 R HN 0.469 nan 8.270 nan 0.000 0.444 78 N N -0.701 118.006 118.700 0.010 0.000 2.459 78 N HA -0.062 4.678 4.740 -0.002 0.000 0.181 78 N C 1.035 176.518 175.510 -0.045 0.000 1.046 78 N CA 0.656 53.697 53.050 -0.015 0.000 0.904 78 N CB 0.212 38.690 38.487 -0.016 0.000 0.964 78 N HN 0.229 nan 8.380 nan 0.000 0.444 79 R N -1.352 119.124 120.500 -0.040 0.000 2.521 79 R HA 0.183 4.522 4.340 -0.002 0.000 0.289 79 R C -0.621 175.401 176.300 -0.463 0.000 0.936 79 R CA -0.041 55.936 56.100 -0.205 0.000 1.089 79 R CB 0.675 30.843 30.300 -0.221 0.000 1.348 79 R HN 0.112 nan 8.270 nan 0.000 0.536 80 Y N 0.331 120.464 120.300 -0.278 0.000 2.598 80 Y HA 0.320 4.870 4.550 -0.001 0.000 0.340 80 Y C -1.631 173.928 175.900 -0.569 0.000 1.038 80 Y CA -2.611 55.165 58.100 -0.540 0.000 1.100 80 Y CB 1.214 39.173 38.460 -0.834 0.000 1.281 80 Y HN -0.160 nan 8.280 nan 0.000 0.488 81 P HA 0.050 nan 4.420 nan 0.000 0.256 81 P C -1.157 175.867 177.300 -0.460 0.000 1.335 81 P CA 0.713 63.573 63.100 -0.399 0.000 0.808 81 P CB -0.362 31.212 31.700 -0.211 0.000 1.305 82 F N -2.997 116.825 119.950 -0.212 0.000 2.789 82 F HA 0.717 5.243 4.527 -0.001 0.000 0.319 82 F C -0.425 175.299 175.800 -0.127 0.000 1.168 82 F CA -1.489 56.369 58.000 -0.236 0.000 0.934 82 F CB 0.246 39.016 39.000 -0.384 0.000 1.375 82 F HN -0.270 nan 8.300 nan 0.000 0.480 83 T N -0.613 114.077 114.554 0.227 0.000 2.930 83 T HA 0.825 5.174 4.350 -0.002 0.000 0.290 83 T C -0.884 173.854 174.700 0.062 0.000 1.052 83 T CA -0.427 61.742 62.100 0.116 0.000 1.017 83 T CB 1.591 70.492 68.868 0.054 0.000 1.137 83 T HN 1.654 nan 8.240 nan 0.000 0.511 84 V N -1.292 118.630 119.914 0.015 0.000 2.735 84 V HA 0.843 4.962 4.120 -0.002 0.000 0.310 84 V C -0.356 175.721 176.094 -0.028 0.000 1.061 84 V CA -0.771 61.510 62.300 -0.032 0.000 0.913 84 V CB 1.623 33.420 31.823 -0.044 0.000 1.005 84 V HN 1.026 nan 8.190 nan 0.000 0.428 85 S N 4.905 120.577 115.700 -0.045 0.000 2.608 85 S HA 0.850 5.319 4.470 -0.002 0.000 0.291 85 S C -0.408 174.164 174.600 -0.047 0.000 1.146 85 S CA -0.707 57.457 58.200 -0.061 0.000 1.043 85 S CB 1.246 64.397 63.200 -0.083 0.000 1.037 85 S HN 0.826 nan 8.310 nan 0.000 0.520 86 M N 2.363 121.928 119.600 -0.058 0.000 2.324 86 M HA 0.463 4.942 4.480 -0.002 0.000 0.288 86 M C -1.689 174.558 176.300 -0.088 0.000 1.097 86 M CA -0.623 54.662 55.300 -0.025 0.000 0.928 86 M CB 2.157 34.802 32.600 0.076 0.000 1.648 86 M HN 0.279 nan 8.290 nan 0.000 0.460 87 V N 3.914 123.775 119.914 -0.087 0.000 2.656 87 V HA 0.629 4.748 4.120 -0.002 0.000 0.307 87 V C -0.640 175.391 176.094 -0.105 0.000 1.051 87 V CA -0.642 61.593 62.300 -0.109 0.000 0.893 87 V CB 2.539 34.309 31.823 -0.087 0.000 0.999 87 V HN 0.736 nan 8.190 nan 0.000 0.426 88 I N 3.095 123.585 120.570 -0.134 0.000 2.493 88 I HA 0.899 5.068 4.170 -0.002 0.000 0.298 88 I C 0.146 176.212 176.117 -0.085 0.000 0.998 88 I CA -0.437 60.782 61.300 -0.135 0.000 1.137 88 I CB 1.953 39.814 38.000 -0.233 0.000 1.310 88 I HN 0.763 nan 8.210 nan 0.000 0.445 89 A N 3.596 126.377 122.820 -0.064 0.000 2.587 89 A HA 0.880 5.199 4.320 -0.002 0.000 0.293 89 A C -0.914 176.646 177.584 -0.040 0.000 1.087 89 A CA -0.564 51.445 52.037 -0.047 0.000 0.692 89 A CB 1.788 20.761 19.000 -0.045 0.000 1.291 89 A HN 0.662 nan 8.150 nan 0.000 0.407 90 S N -0.253 115.429 115.700 -0.031 0.000 2.600 90 S HA 1.006 5.475 4.470 -0.002 0.000 0.300 90 S C -0.164 174.422 174.600 -0.023 0.000 1.087 90 S CA -0.128 58.056 58.200 -0.027 0.000 0.965 90 S CB 1.812 65.000 63.200 -0.020 0.000 1.089 90 S HN 2.505 nan 8.310 nan 0.000 0.496 91 A N 0.444 123.249 122.820 -0.025 0.000 2.483 91 A HA 0.613 4.932 4.320 -0.002 0.000 0.294 91 A C 0.027 177.597 177.584 -0.024 0.000 1.077 91 A CA -0.662 51.365 52.037 -0.016 0.000 0.633 91 A CB -0.038 18.954 19.000 -0.013 0.000 1.318 91 A HN 0.662 nan 8.150 nan 0.000 0.455 92 E N -0.092 120.105 120.200 -0.006 0.000 2.170 92 E HA 0.028 4.377 4.350 -0.002 0.000 0.191 92 E C 0.605 177.194 176.600 -0.019 0.000 0.981 92 E CA 1.658 58.053 56.400 -0.008 0.000 0.830 92 E CB 0.007 29.723 29.700 0.027 0.000 0.775 92 E HN 0.806 nan 8.360 nan 0.000 0.470 93 T N -1.400 113.161 114.554 0.011 0.000 2.855 93 T HA 0.308 4.657 4.350 -0.002 0.000 0.281 93 T C -2.381 172.342 174.700 0.038 0.000 1.007 93 T CA -2.353 59.770 62.100 0.038 0.000 1.009 93 T CB 2.332 71.249 68.868 0.081 0.000 0.983 93 T HN -0.345 nan 8.240 nan 0.000 0.455 94 P HA -0.135 nan 4.420 nan 0.000 0.216 94 P C 1.013 178.350 177.300 0.061 0.000 1.153 94 P CA 0.912 64.045 63.100 0.055 0.000 0.858 94 P CB -0.133 31.616 31.700 0.082 0.000 0.789 95 Y N 0.574 120.874 120.300 0.001 0.000 2.200 95 Y HA -0.160 4.389 4.550 -0.002 0.000 0.290 95 Y C 2.369 178.266 175.900 -0.003 0.000 1.137 95 Y CA 1.616 59.713 58.100 -0.005 0.000 1.163 95 Y CB -0.413 38.038 38.460 -0.016 0.000 0.988 95 Y HN -0.037 nan 8.280 nan 0.000 0.518 96 E N -0.316 119.878 120.200 -0.011 0.000 2.112 96 E HA -0.116 4.233 4.350 -0.002 0.000 0.190 96 E C 2.293 178.823 176.600 -0.117 0.000 0.979 96 E CA 0.705 57.061 56.400 -0.072 0.000 0.814 96 E CB -0.166 29.558 29.700 0.039 0.000 0.762 96 E HN 0.549 nan 8.360 nan 0.000 0.460 97 A N 1.462 124.235 122.820 -0.077 0.000 1.883 97 A HA -0.293 4.026 4.320 -0.002 0.000 0.217 97 A C 2.109 179.635 177.584 -0.098 0.000 1.186 97 A CA 2.141 54.136 52.037 -0.069 0.000 0.624 97 A CB -0.696 18.278 19.000 -0.043 0.000 0.822 97 A HN 0.373 nan 8.150 nan 0.000 0.444 98 Q N -0.102 119.619 119.800 -0.132 0.000 2.172 98 Q HA -0.066 4.273 4.340 -0.002 0.000 0.200 98 Q C 1.855 177.747 176.000 -0.180 0.000 0.964 98 Q CA 1.892 57.615 55.803 -0.134 0.000 0.855 98 Q CB -0.380 28.292 28.738 -0.111 0.000 0.918 98 Q HN 0.643 nan 8.270 nan 0.000 0.444 99 K N 0.680 120.905 120.400 -0.291 0.000 2.002 99 K HA -0.071 4.248 4.320 -0.002 0.000 0.209 99 K C 2.004 178.525 176.600 -0.133 0.000 1.048 99 K CA 1.446 57.572 56.287 -0.267 0.000 0.930 99 K CB -0.168 32.106 32.500 -0.377 0.000 0.714 99 K HN 0.323 nan 8.250 nan 0.000 0.438 100 L N 0.386 121.546 121.223 -0.106 0.000 2.046 100 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 100 L C 2.654 179.498 176.870 -0.044 0.000 1.077 100 L CA 1.239 56.044 54.840 -0.058 0.000 0.747 100 L CB -0.668 41.364 42.059 -0.045 0.000 0.896 100 L HN 0.288 nan 8.230 nan 0.000 0.432 101 A N -0.036 122.750 122.820 -0.056 0.000 1.902 101 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 101 A C 2.372 179.937 177.584 -0.032 0.000 1.181 101 A CA 2.262 54.272 52.037 -0.044 0.000 0.623 101 A CB -0.847 18.119 19.000 -0.056 0.000 0.818 101 A HN 0.403 nan 8.150 nan 0.000 0.443 102 T N 0.054 114.582 114.554 -0.043 0.000 2.777 102 T HA -0.131 4.218 4.350 -0.002 0.000 0.266 102 T C 1.733 176.431 174.700 -0.003 0.000 1.040 102 T CA 1.608 63.693 62.100 -0.026 0.000 1.141 102 T CB -0.273 68.571 68.868 -0.040 0.000 0.868 102 T HN 0.659 nan 8.240 nan 0.000 0.444 103 E N 0.670 120.865 120.200 -0.008 0.000 2.077 103 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 103 E C 2.465 179.086 176.600 0.035 0.000 0.989 103 E CA 1.415 57.820 56.400 0.008 0.000 0.800 103 E CB -0.256 29.442 29.700 -0.003 0.000 0.746 103 E HN 0.358 nan 8.360 nan 0.000 0.452 104 T N 1.523 116.104 114.554 0.045 0.000 2.746 104 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 104 T C 1.785 176.602 174.700 0.196 0.000 1.039 104 T CA 0.828 62.991 62.100 0.105 0.000 1.142 104 T CB -0.245 68.677 68.868 0.090 0.000 0.866 104 T HN 0.031 nan 8.240 nan 0.000 0.444 105 L N 1.355 122.640 121.223 0.103 0.000 2.042 105 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 105 L C 2.310 179.262 176.870 0.137 0.000 1.076 105 L CA 1.802 56.694 54.840 0.086 0.000 0.749 105 L CB -0.789 41.272 42.059 0.004 0.000 0.893 105 L HN 0.270 nan 8.230 nan 0.000 0.432 106 Q N -0.899 118.956 119.800 0.091 0.000 2.224 106 Q HA -0.189 4.150 4.340 -0.002 0.000 0.203 106 Q C 2.088 178.135 176.000 0.078 0.000 0.970 106 Q CA 1.389 57.236 55.803 0.073 0.000 0.865 106 Q CB -0.046 28.717 28.738 0.041 0.000 0.922 106 Q HN 0.615 nan 8.270 nan 0.000 0.445 107 E N -0.490 119.762 120.200 0.086 0.000 2.150 107 E HA -0.178 4.171 4.350 -0.002 0.000 0.193 107 E C 1.134 177.720 176.600 -0.023 0.000 0.985 107 E CA 0.805 57.214 56.400 0.014 0.000 0.814 107 E CB 0.102 29.785 29.700 -0.029 0.000 0.752 107 E HN 0.423 nan 8.360 nan 0.000 0.466 108 Y N -0.395 119.904 120.300 -0.001 0.000 2.439 108 Y HA 0.055 4.604 4.550 -0.002 0.000 0.292 108 Y C 1.213 177.117 175.900 0.006 0.000 1.130 108 Y CA 0.891 58.992 58.100 0.002 0.000 1.254 108 Y CB 0.659 39.120 38.460 0.001 0.000 1.000 108 Y HN 0.062 nan 8.280 nan 0.000 0.554 109 G N -1.199 107.687 108.800 0.144 0.000 2.359 109 G HA2 0.019 3.978 3.960 -0.002 0.000 0.303 109 G HA3 0.019 3.978 3.960 -0.002 0.000 0.303 109 G C -1.226 173.719 174.900 0.074 0.000 1.293 109 G CA -0.579 44.574 45.100 0.088 0.000 0.964 109 G HN -0.005 nan 8.290 nan 0.000 0.531 110 S N -0.531 115.204 115.700 0.058 0.000 2.576 110 S HA 0.510 4.979 4.470 -0.002 0.000 0.276 110 S C 1.789 176.421 174.600 0.053 0.000 1.339 110 S CA 0.926 59.157 58.200 0.051 0.000 1.039 110 S CB 0.959 64.187 63.200 0.046 0.000 0.902 110 S HN 2.051 nan 8.310 nan 0.000 0.516 111 A N 3.418 126.268 122.820 0.049 0.000 2.225 111 A HA 0.014 4.333 4.320 -0.002 0.000 0.215 111 A C 1.230 178.852 177.584 0.063 0.000 1.164 111 A CA 0.993 53.060 52.037 0.050 0.000 0.710 111 A CB -0.215 18.815 19.000 0.049 0.000 0.780 111 A HN 0.862 nan 8.150 nan 0.000 0.473 112 Q N -0.135 119.702 119.800 0.062 0.000 2.318 112 Q HA 0.141 4.480 4.340 -0.002 0.000 0.371 112 Q C -1.369 174.668 176.000 0.062 0.000 0.896 112 Q CA -0.296 55.548 55.803 0.068 0.000 1.134 112 Q CB 0.579 29.355 28.738 0.063 0.000 1.329 112 Q HN 0.426 nan 8.270 nan 0.000 0.413 113 D N 0.913 121.350 120.400 0.061 0.000 2.381 113 D HA 0.044 4.683 4.640 -0.002 0.000 0.235 113 D C 0.885 177.224 176.300 0.064 0.000 1.068 113 D CA -0.330 53.705 54.000 0.059 0.000 0.832 113 D CB 1.253 42.086 40.800 0.055 0.000 1.101 113 D HN 0.286 nan 8.370 nan 0.000 0.515 114 E N 2.558 122.797 120.200 0.065 0.000 2.204 114 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 114 E C 0.628 177.265 176.600 0.062 0.000 0.990 114 E CA 0.844 57.286 56.400 0.070 0.000 0.821 114 E CB -0.067 29.676 29.700 0.072 0.000 0.750 114 E HN 0.271 nan 8.360 nan 0.000 0.477 115 N N 1.184 119.918 118.700 0.056 0.000 2.467 115 N HA -0.047 4.692 4.740 -0.002 0.000 0.184 115 N C 0.269 175.814 175.510 0.060 0.000 1.106 115 N CA 0.511 53.594 53.050 0.054 0.000 0.892 115 N CB 0.161 38.677 38.487 0.048 0.000 0.969 115 N HN 0.185 nan 8.380 nan 0.000 0.454 116 R N 1.237 121.775 120.500 0.063 0.000 2.937 116 R HA 0.247 4.586 4.340 -0.002 0.000 0.264 116 R C -0.763 175.565 176.300 0.047 0.000 1.334 116 R CA -0.287 55.855 56.100 0.070 0.000 1.516 116 R CB -0.079 30.272 30.300 0.086 0.000 1.187 116 R HN -0.249 nan 8.270 nan 0.000 0.609 117 K N 1.909 122.332 120.400 0.039 0.000 2.221 117 K HA 0.197 4.516 4.320 -0.002 0.000 0.258 117 K C -0.608 175.993 176.600 0.002 0.000 0.944 117 K CA -0.780 55.522 56.287 0.025 0.000 0.823 117 K CB 1.498 34.019 32.500 0.035 0.000 1.113 117 K HN 0.619 nan 8.250 nan 0.000 0.431 118 E N 0.254 120.446 120.200 -0.014 0.000 2.252 118 E HA -0.182 4.167 4.350 -0.002 0.000 0.218 118 E C -0.451 176.105 176.600 -0.074 0.000 1.253 118 E CA 0.045 56.426 56.400 -0.032 0.000 0.705 118 E CB -1.384 28.309 29.700 -0.012 0.000 1.172 118 E HN 0.248 nan 8.360 nan 0.000 0.369 119 V N 1.038 120.872 119.914 -0.134 0.000 2.673 119 V HA 0.125 4.244 4.120 -0.002 0.000 0.303 119 V C 0.360 176.315 176.094 -0.231 0.000 1.046 119 V CA 0.410 62.536 62.300 -0.289 0.000 1.126 119 V CB 0.860 32.381 31.823 -0.504 0.000 0.934 119 V HN 0.312 nan 8.190 nan 0.000 0.487 120 L N 4.999 126.080 121.223 -0.237 0.000 2.491 120 L HA 0.740 5.079 4.340 -0.002 0.000 0.267 120 L C -1.086 175.685 176.870 -0.164 0.000 0.971 120 L CA 0.221 54.965 54.840 -0.160 0.000 0.857 120 L CB 1.626 43.637 42.059 -0.080 0.000 1.226 120 L HN 0.756 nan 8.230 nan 0.000 0.408 121 D N 2.488 122.789 120.400 -0.166 0.000 2.596 121 D HA 0.602 5.241 4.640 -0.002 0.000 0.262 121 D C -1.598 174.648 176.300 -0.090 0.000 1.210 121 D CA -0.136 53.809 54.000 -0.093 0.000 0.873 121 D CB 3.049 43.825 40.800 -0.041 0.000 1.408 121 D HN 0.220 nan 8.370 nan 0.000 0.441 122 V N 1.719 121.603 119.914 -0.050 0.000 2.459 122 V HA 0.586 4.705 4.120 -0.002 0.000 0.295 122 V C 1.166 177.251 176.094 -0.015 0.000 1.029 122 V CA -0.168 62.100 62.300 -0.054 0.000 0.874 122 V CB 1.292 33.083 31.823 -0.054 0.000 0.985 122 V HN 0.772 nan 8.190 nan 0.000 0.438 123 A N 4.206 127.014 122.820 -0.019 0.000 1.898 123 A HA -0.034 4.285 4.320 -0.002 0.000 0.214 123 A C 1.512 179.094 177.584 -0.003 0.000 1.183 123 A CA 1.931 53.967 52.037 -0.001 0.000 0.622 123 A CB -0.256 18.738 19.000 -0.010 0.000 0.824 123 A HN 0.937 nan 8.150 nan 0.000 0.444 124 N N -1.787 116.906 118.700 -0.012 0.000 3.326 124 N HA 0.277 5.016 4.740 -0.002 0.000 0.234 124 N C -0.122 175.383 175.510 -0.009 0.000 1.050 124 N CA 0.342 53.387 53.050 -0.008 0.000 1.141 124 N CB 0.302 38.784 38.487 -0.008 0.000 1.551 124 N HN 0.353 nan 8.380 nan 0.000 0.630 125 E N -0.491 119.702 120.200 -0.013 0.000 2.412 125 E HA 0.474 4.823 4.350 -0.002 0.000 0.279 125 E C -1.306 175.285 176.600 -0.015 0.000 0.984 125 E CA -0.649 55.745 56.400 -0.010 0.000 0.788 125 E CB 2.572 32.270 29.700 -0.003 0.000 1.277 125 E HN 0.072 nan 8.360 nan 0.000 0.455 126 L N 1.697 122.913 121.223 -0.011 0.000 2.350 126 L HA 0.358 4.697 4.340 -0.002 0.000 0.275 126 L C 0.082 176.956 176.870 0.006 0.000 1.099 126 L CA -1.094 53.743 54.840 -0.005 0.000 0.808 126 L CB 0.693 42.752 42.059 0.000 0.000 1.149 126 L HN 0.381 nan 8.230 nan 0.000 0.442 127 V N 2.193 122.114 119.914 0.011 0.000 2.470 127 V HA 0.105 4.224 4.120 -0.002 0.000 0.276 127 V C 0.897 177.008 176.094 0.028 0.000 1.040 127 V CA -0.377 61.934 62.300 0.018 0.000 1.008 127 V CB 0.994 32.826 31.823 0.015 0.000 0.990 127 V HN 0.690 nan 8.190 nan 0.000 0.477 128 V N 1.649 121.581 119.914 0.030 0.000 2.283 128 V HA 0.163 4.282 4.120 -0.002 0.000 0.239 128 V C 0.674 176.793 176.094 0.043 0.000 1.035 128 V CA 0.949 63.269 62.300 0.033 0.000 1.018 128 V CB -0.597 31.242 31.823 0.028 0.000 0.658 128 V HN 0.841 nan 8.190 nan 0.000 0.459 129 D N 1.760 122.189 120.400 0.048 0.000 2.473 129 D HA 0.605 5.244 4.640 -0.002 0.000 0.226 129 D C 0.070 176.424 176.300 0.089 0.000 1.089 129 D CA 0.554 54.592 54.000 0.064 0.000 0.883 129 D CB 1.428 42.261 40.800 0.056 0.000 1.029 129 D HN 0.573 nan 8.370 nan 0.000 0.517 130 G N 0.883 109.746 108.800 0.105 0.000 3.015 130 G HA2 0.684 4.643 3.960 -0.002 0.000 0.281 130 G HA3 0.684 4.643 3.960 -0.002 0.000 0.281 130 G C -1.507 173.529 174.900 0.227 0.000 1.386 130 G CA -0.853 44.325 45.100 0.130 0.000 0.959 130 G HN 0.387 nan 8.290 nan 0.000 0.522 131 Y N -2.567 117.753 120.300 0.033 0.000 2.625 131 Y HA 0.767 5.316 4.550 -0.002 0.000 0.338 131 Y C -1.219 174.707 175.900 0.044 0.000 1.123 131 Y CA -1.497 56.625 58.100 0.037 0.000 1.046 131 Y CB 1.539 40.020 38.460 0.035 0.000 1.299 131 Y HN 0.454 nan 8.280 nan 0.000 0.464 132 V N 2.365 122.318 119.914 0.064 0.000 2.628 132 V HA 0.445 4.564 4.120 -0.002 0.000 0.306 132 V C -0.866 175.317 176.094 0.148 0.000 1.045 132 V CA -0.729 61.569 62.300 -0.003 0.000 0.905 132 V CB 1.593 33.439 31.823 0.039 0.000 0.997 132 V HN 0.848 nan 8.190 nan 0.000 0.436 133 Q N 3.695 123.562 119.800 0.112 0.000 2.331 133 Q HA 0.707 5.046 4.340 -0.002 0.000 0.267 133 Q C -1.699 174.383 176.000 0.138 0.000 1.006 133 Q CA -0.491 55.419 55.803 0.177 0.000 0.818 133 Q CB 1.844 30.727 28.738 0.241 0.000 1.276 133 Q HN 0.762 nan 8.270 nan 0.000 0.450 134 I N 2.768 123.416 120.570 0.129 0.000 2.466 134 I HA 0.564 4.733 4.170 -0.002 0.000 0.289 134 I C -0.736 175.438 176.117 0.095 0.000 1.026 134 I CA -0.893 60.483 61.300 0.128 0.000 1.078 134 I CB 2.067 40.148 38.000 0.135 0.000 1.249 134 I HN 0.710 nan 8.210 nan 0.000 0.429 135 A N 5.271 128.139 122.820 0.079 0.000 2.276 135 A HA 0.396 4.715 4.320 -0.002 0.000 0.316 135 A C -0.829 176.824 177.584 0.115 0.000 1.229 135 A CA -0.318 51.703 52.037 -0.027 0.000 0.851 135 A CB 0.202 19.002 19.000 -0.333 0.000 1.165 135 A HN 0.866 nan 8.150 nan 0.000 0.513 136 H N 3.173 122.250 119.070 0.011 0.000 2.641 136 H HA 0.556 5.111 4.556 -0.002 0.000 0.295 136 H C -0.893 174.475 175.328 0.067 0.000 1.070 136 H CA -0.668 55.417 56.048 0.063 0.000 1.257 136 H CB 0.288 30.079 29.762 0.049 0.000 1.393 136 H HN 0.590 nan 8.280 nan 0.000 0.464 137 I N 4.311 125.108 120.570 0.378 0.000 2.428 137 I HA 0.196 4.365 4.170 -0.002 0.000 0.296 137 I C -0.310 175.967 176.117 0.267 0.000 0.985 137 I CA -0.208 61.252 61.300 0.267 0.000 1.260 137 I CB 1.733 39.925 38.000 0.321 0.000 1.389 137 I HN 0.676 nan 8.210 nan 0.000 0.484 138 D N 5.007 125.463 120.400 0.092 0.000 2.756 138 D HA 0.499 5.138 4.640 -0.002 0.000 0.226 138 D C -1.114 175.192 176.300 0.010 0.000 1.186 138 D CA -0.479 53.545 54.000 0.040 0.000 0.845 138 D CB 1.809 42.566 40.800 -0.071 0.000 1.610 138 D HN 0.309 nan 8.370 nan 0.000 0.465 139 I N 2.680 123.271 120.570 0.035 0.000 2.342 139 I HA 0.236 4.405 4.170 -0.002 0.000 0.291 139 I C 0.098 176.210 176.117 -0.009 0.000 1.010 139 I CA -0.778 60.529 61.300 0.011 0.000 1.308 139 I CB 0.949 38.979 38.000 0.051 0.000 1.400 139 I HN 0.310 nan 8.210 nan 0.000 0.488 140 N N 6.024 124.710 118.700 -0.023 0.000 2.452 140 N HA -0.061 4.678 4.740 -0.002 0.000 0.266 140 N C 0.320 175.829 175.510 -0.003 0.000 1.209 140 N CA 0.535 53.576 53.050 -0.015 0.000 0.929 140 N CB 0.060 38.537 38.487 -0.016 0.000 1.063 140 N HN 0.548 nan 8.380 nan 0.000 0.472 141 N N 1.575 120.275 118.700 -0.000 0.000 2.727 141 N HA -0.216 4.523 4.740 -0.002 0.000 0.251 141 N C 0.528 176.045 175.510 0.012 0.000 1.040 141 N CA 0.062 53.116 53.050 0.005 0.000 0.712 141 N CB -1.179 37.312 38.487 0.006 0.000 0.912 141 N HN 0.623 nan 8.380 nan 0.000 0.545 142 I N -0.218 120.360 120.570 0.014 0.000 2.361 142 I HA -0.161 4.008 4.170 -0.002 0.000 0.251 142 I C 1.861 177.991 176.117 0.023 0.000 1.133 142 I CA 1.888 63.202 61.300 0.022 0.000 1.413 142 I CB -0.192 37.826 38.000 0.029 0.000 1.073 142 I HN 0.457 nan 8.210 nan 0.000 0.424 143 T N -0.321 114.245 114.554 0.019 0.000 2.770 143 T HA -0.035 4.314 4.350 -0.002 0.000 0.263 143 T C 1.780 176.492 174.700 0.019 0.000 1.039 143 T CA 1.255 63.367 62.100 0.020 0.000 1.142 143 T CB -0.914 67.964 68.868 0.017 0.000 0.868 143 T HN 0.516 nan 8.240 nan 0.000 0.435 144 G N 1.333 110.143 108.800 0.016 0.000 2.430 144 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.216 144 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.216 144 G C 1.844 176.755 174.900 0.017 0.000 1.146 144 G CA 1.415 46.524 45.100 0.016 0.000 0.793 144 G HN 0.607 nan 8.290 nan 0.000 0.537 145 T N -1.658 112.907 114.554 0.018 0.000 2.976 145 T HA 0.244 4.593 4.350 -0.002 0.000 0.257 145 T C 2.199 176.912 174.700 0.023 0.000 1.051 145 T CA 0.760 62.872 62.100 0.020 0.000 1.141 145 T CB -0.034 68.846 68.868 0.019 0.000 0.881 145 T HN 0.160 nan 8.240 nan 0.000 0.461 146 L N -0.261 120.977 121.223 0.025 0.000 2.638 146 L HA 0.236 4.576 4.340 -0.002 0.000 0.195 146 L C 2.956 179.845 176.870 0.033 0.000 1.065 146 L CA 0.526 55.383 54.840 0.028 0.000 0.859 146 L CB -0.393 41.682 42.059 0.027 0.000 1.269 146 L HN 0.122 nan 8.230 nan 0.000 0.484 147 T N -0.335 114.239 114.554 0.033 0.000 2.708 147 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 147 T C 1.066 175.786 174.700 0.034 0.000 1.037 147 T CA 1.624 63.747 62.100 0.038 0.000 1.146 147 T CB -0.190 68.700 68.868 0.037 0.000 0.865 147 T HN 0.193 nan 8.240 nan 0.000 0.435 148 D N 0.234 120.651 120.400 0.029 0.000 2.349 148 D HA 0.101 4.740 4.640 -0.002 0.000 0.224 148 D C 1.485 177.800 176.300 0.026 0.000 1.029 148 D CA 0.265 54.280 54.000 0.026 0.000 0.879 148 D CB 0.135 40.947 40.800 0.021 0.000 0.906 148 D HN 0.332 nan 8.370 nan 0.000 0.528 149 I N -0.029 120.557 120.570 0.028 0.000 3.136 149 I HA 0.038 4.207 4.170 -0.002 0.000 0.262 149 I C 1.248 177.384 176.117 0.032 0.000 1.132 149 I CA 0.386 61.702 61.300 0.027 0.000 1.450 149 I CB -0.818 37.197 38.000 0.026 0.000 1.315 149 I HN -0.197 nan 8.210 nan 0.000 0.460 150 V N -0.557 119.379 119.914 0.037 0.000 3.193 150 V HA 0.681 4.800 4.120 -0.002 0.000 0.320 150 V C 0.620 176.747 176.094 0.056 0.000 1.112 150 V CA -0.831 61.496 62.300 0.045 0.000 1.026 150 V CB 1.222 33.073 31.823 0.047 0.000 1.128 150 V HN 0.400 nan 8.190 nan 0.000 0.452 151 S N 1.136 116.878 115.700 0.070 0.000 2.576 151 S HA 0.423 4.892 4.470 -0.002 0.000 0.272 151 S C 1.444 176.106 174.600 0.103 0.000 1.352 151 S CA 0.154 58.405 58.200 0.085 0.000 1.021 151 S CB 0.784 64.048 63.200 0.106 0.000 0.887 151 S HN 1.962 nan 8.310 nan 0.000 0.542 152 A N 1.669 124.552 122.820 0.105 0.000 1.884 152 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 152 A C 1.998 179.678 177.584 0.161 0.000 1.197 152 A CA 2.111 54.214 52.037 0.110 0.000 0.637 152 A CB -1.613 17.440 19.000 0.088 0.000 0.827 152 A HN 1.088 nan 8.150 nan 0.000 0.450 153 Y N 0.598 120.942 120.300 0.074 0.000 2.373 153 Y HA -0.121 4.428 4.550 -0.002 0.000 0.293 153 Y C 1.979 177.987 175.900 0.180 0.000 1.129 153 Y CA 1.557 59.744 58.100 0.146 0.000 1.226 153 Y CB -0.001 38.520 38.460 0.102 0.000 1.000 153 Y HN 0.379 nan 8.280 nan 0.000 0.549 154 D N -1.048 119.462 120.400 0.183 0.000 2.117 154 D HA -0.145 4.495 4.640 -0.002 0.000 0.198 154 D C 1.940 178.247 176.300 0.013 0.000 0.982 154 D CA 1.914 55.965 54.000 0.085 0.000 0.828 154 D CB -0.140 40.719 40.800 0.098 0.000 0.967 154 D HN 0.338 nan 8.370 nan 0.000 0.464 155 T N 0.361 114.939 114.554 0.041 0.000 2.737 155 T HA -0.194 4.155 4.350 -0.002 0.000 0.265 155 T C 1.836 176.537 174.700 0.000 0.000 1.038 155 T CA 0.939 63.054 62.100 0.025 0.000 1.144 155 T CB -0.598 68.302 68.868 0.054 0.000 0.866 155 T HN 0.207 nan 8.240 nan 0.000 0.434 156 Y N 1.829 122.046 120.300 -0.138 0.000 2.114 156 Y HA -0.179 4.370 4.550 -0.001 0.000 0.282 156 Y C 2.141 177.867 175.900 -0.290 0.000 1.165 156 Y CA 1.100 59.072 58.100 -0.214 0.000 1.148 156 Y CB -0.728 37.577 38.460 -0.259 0.000 0.972 156 Y HN 0.136 nan 8.280 nan 0.000 0.504 157 L N 0.509 121.459 121.223 -0.455 0.000 1.989 157 L HA -0.319 4.020 4.340 -0.002 0.000 0.211 157 L C 2.099 178.771 176.870 -0.330 0.000 1.071 157 L CA 2.146 56.700 54.840 -0.478 0.000 0.749 157 L CB -0.588 41.296 42.059 -0.291 0.000 0.890 157 L HN 0.311 nan 8.230 nan 0.000 0.431 158 N N -0.809 117.764 118.700 -0.212 0.000 2.188 158 N HA -0.142 4.597 4.740 -0.002 0.000 0.184 158 N C 1.761 177.142 175.510 -0.216 0.000 1.018 158 N CA 1.515 54.454 53.050 -0.185 0.000 0.858 158 N CB -0.449 37.978 38.487 -0.099 0.000 0.989 158 N HN 0.233 nan 8.380 nan 0.000 0.426 159 V N 2.015 121.818 119.914 -0.185 0.000 2.427 159 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 159 V C 1.995 177.960 176.094 -0.215 0.000 1.051 159 V CA 1.233 63.454 62.300 -0.131 0.000 1.048 159 V CB -0.432 31.320 31.823 -0.118 0.000 0.666 159 V HN 0.342 nan 8.190 nan 0.000 0.456 160 N N 0.178 118.659 118.700 -0.365 0.000 2.244 160 N HA -0.135 4.604 4.740 -0.002 0.000 0.183 160 N C 1.859 177.185 175.510 -0.308 0.000 1.016 160 N CA 1.125 53.953 53.050 -0.370 0.000 0.866 160 N CB -0.114 38.074 38.487 -0.499 0.000 0.980 160 N HN 0.537 nan 8.380 nan 0.000 0.430 161 K N 0.694 120.895 120.400 -0.332 0.000 2.032 161 K HA -0.063 4.256 4.320 -0.002 0.000 0.209 161 K C 2.103 178.413 176.600 -0.483 0.000 1.048 161 K CA 0.927 56.986 56.287 -0.380 0.000 0.927 161 K CB -0.184 32.044 32.500 -0.453 0.000 0.712 161 K HN -0.058 nan 8.250 nan 0.000 0.441 162 V N 1.947 121.564 119.914 -0.495 0.000 2.332 162 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 162 V C 2.378 178.223 176.094 -0.416 0.000 1.055 162 V CA 1.967 63.998 62.300 -0.449 0.000 1.038 162 V CB -0.484 31.165 31.823 -0.290 0.000 0.651 162 V HN 0.362 nan 8.190 nan 0.000 0.450 163 K N -0.098 120.074 120.400 -0.380 0.000 2.032 163 K HA -0.244 4.075 4.320 -0.002 0.000 0.209 163 K C 2.115 178.548 176.600 -0.278 0.000 1.048 163 K CA 1.979 58.033 56.287 -0.387 0.000 0.927 163 K CB -0.334 32.079 32.500 -0.145 0.000 0.712 163 K HN 0.329 nan 8.250 nan 0.000 0.441 164 L N 0.806 121.900 121.223 -0.214 0.000 2.056 164 L HA -0.026 4.313 4.340 -0.002 0.000 0.207 164 L C 2.263 179.058 176.870 -0.125 0.000 1.078 164 L CA 1.991 56.740 54.840 -0.150 0.000 0.749 164 L CB -0.752 41.237 42.059 -0.116 0.000 0.901 164 L HN 0.300 nan 8.230 nan 0.000 0.433 165 A N -0.586 122.162 122.820 -0.121 0.000 1.917 165 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 165 A C 2.284 179.831 177.584 -0.061 0.000 1.182 165 A CA 2.231 54.247 52.037 -0.035 0.000 0.633 165 A CB -0.934 18.107 19.000 0.069 0.000 0.819 165 A HN 0.489 nan 8.150 nan 0.000 0.448 166 L N -1.453 119.683 121.223 -0.145 0.000 2.056 166 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 166 L C 2.879 179.675 176.870 -0.124 0.000 1.078 166 L CA 1.323 56.081 54.840 -0.137 0.000 0.749 166 L CB -0.388 41.507 42.059 -0.274 0.000 0.901 166 L HN 0.417 nan 8.230 nan 0.000 0.433 167 M N -0.697 118.806 119.600 -0.163 0.000 2.082 167 M HA -0.270 4.209 4.480 -0.002 0.000 0.258 167 M C 2.180 178.415 176.300 -0.109 0.000 1.069 167 M CA 1.888 57.096 55.300 -0.153 0.000 1.102 167 M CB -0.418 32.085 32.600 -0.161 0.000 1.336 167 M HN 0.228 nan 8.290 nan 0.000 0.404 168 E N -0.337 119.811 120.200 -0.087 0.000 2.047 168 E HA -0.169 4.180 4.350 -0.002 0.000 0.191 168 E C 2.040 178.607 176.600 -0.055 0.000 0.987 168 E CA 0.838 57.196 56.400 -0.070 0.000 0.799 168 E CB -0.143 29.525 29.700 -0.054 0.000 0.752 168 E HN 0.440 nan 8.360 nan 0.000 0.449 169 E N 0.972 121.156 120.200 -0.026 0.000 2.049 169 E HA -0.197 4.152 4.350 -0.002 0.000 0.198 169 E C 2.292 178.933 176.600 0.067 0.000 1.007 169 E CA 0.984 57.395 56.400 0.020 0.000 0.809 169 E CB -0.313 29.412 29.700 0.042 0.000 0.749 169 E HN 0.293 nan 8.360 nan 0.000 0.450 170 L N 0.423 121.661 121.223 0.025 0.000 2.201 170 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 170 L C 2.509 179.412 176.870 0.055 0.000 1.105 170 L CA 0.177 55.044 54.840 0.045 0.000 0.775 170 L CB -0.259 41.779 42.059 -0.034 0.000 0.913 170 L HN 0.109 nan 8.230 nan 0.000 0.440 171 L N -0.051 121.145 121.223 -0.045 0.000 2.265 171 L HA -0.164 4.175 4.340 -0.002 0.000 0.215 171 L C 2.361 179.123 176.870 -0.179 0.000 1.117 171 L CA 1.571 56.329 54.840 -0.137 0.000 0.782 171 L CB -0.544 41.407 42.059 -0.181 0.000 0.914 171 L HN 0.058 nan 8.230 nan 0.000 0.441 172 K N -0.702 119.599 120.400 -0.166 0.000 2.209 172 K HA -0.141 4.178 4.320 -0.002 0.000 0.204 172 K C 1.515 177.858 176.600 -0.429 0.000 1.048 172 K CA 1.527 57.613 56.287 -0.335 0.000 0.940 172 K CB -0.693 31.534 32.500 -0.454 0.000 0.729 172 K HN 0.489 nan 8.250 nan 0.000 0.451 173 Y N 0.296 120.505 120.300 -0.151 0.000 2.485 173 Y HA 0.194 4.743 4.550 -0.002 0.000 0.260 173 Y C -0.133 175.708 175.900 -0.099 0.000 1.173 173 Y CA -0.513 57.509 58.100 -0.131 0.000 1.252 173 Y CB -0.476 37.884 38.460 -0.167 0.000 1.123 173 Y HN 0.151 nan 8.280 nan 0.000 0.524 174 N N -0.175 118.517 118.700 -0.013 0.000 2.747 174 N HA -0.178 4.561 4.740 -0.002 0.000 0.249 174 N C -0.348 175.213 175.510 0.085 0.000 1.107 174 N CA -0.012 53.040 53.050 0.004 0.000 0.707 174 N CB -0.736 37.789 38.487 0.063 0.000 1.054 174 N HN 0.349 nan 8.380 nan 0.000 0.555 175 A N 0.378 123.228 122.820 0.051 0.000 2.320 175 A HA 0.818 5.137 4.320 -0.002 0.000 0.334 175 A C 0.142 177.723 177.584 -0.005 0.000 1.147 175 A CA -0.518 51.543 52.037 0.041 0.000 0.820 175 A CB 1.008 20.017 19.000 0.014 0.000 1.218 175 A HN 0.209 nan 8.150 nan 0.000 0.482 176 L N 1.325 122.527 121.223 -0.035 0.000 2.332 176 L HA 0.651 4.990 4.340 -0.002 0.000 0.269 176 L C -0.686 175.976 176.870 -0.347 0.000 1.016 176 L CA -0.929 53.790 54.840 -0.202 0.000 0.809 176 L CB 1.456 43.430 42.059 -0.141 0.000 1.280 176 L HN 0.533 nan 8.230 nan 0.000 0.447 177 L N 1.841 122.648 121.223 -0.693 0.000 2.470 177 L HA 0.567 4.906 4.340 -0.002 0.000 0.268 177 L C -1.864 174.489 176.870 -0.861 0.000 0.964 177 L CA -0.016 54.496 54.840 -0.546 0.000 0.839 177 L CB 1.840 43.724 42.059 -0.292 0.000 1.276 177 L HN 0.393 nan 8.230 nan 0.000 0.403 178 F N 4.804 124.658 119.950 -0.161 0.000 2.547 178 F HA 0.398 4.924 4.527 -0.002 0.000 0.316 178 F C -0.120 175.752 175.800 0.121 0.000 1.121 178 F CA -0.714 57.177 58.000 -0.182 0.000 0.911 178 F CB 1.821 40.466 39.000 -0.591 0.000 1.179 178 F HN 0.317 nan 8.300 nan 0.000 0.443 179 F N 4.987 125.051 119.950 0.190 0.000 2.484 179 F HA 0.381 4.907 4.527 -0.002 0.000 0.360 179 F C 0.892 176.797 175.800 0.175 0.000 1.101 179 F CA -0.983 57.133 58.000 0.193 0.000 1.251 179 F CB 0.693 39.834 39.000 0.235 0.000 1.132 179 F HN 0.462 nan 8.300 nan 0.000 0.570 180 I N 2.365 122.665 120.570 -0.451 0.000 4.102 180 I HA 0.641 4.810 4.170 -0.002 0.000 0.325 180 I C 0.285 176.055 176.117 -0.578 0.000 1.471 180 I CA 0.063 61.171 61.300 -0.319 0.000 1.133 180 I CB 0.050 38.004 38.000 -0.077 0.000 1.184 180 I HN 0.787 nan 8.210 nan 0.000 0.451 181 G N 0.359 108.306 108.800 -1.423 0.000 2.539 181 G HA2 0.366 4.325 3.960 -0.002 0.000 0.686 181 G HA3 0.366 4.325 3.960 -0.002 0.000 0.686 181 G C 0.192 174.843 174.900 -0.415 0.000 1.258 181 G CA -0.482 44.091 45.100 -0.878 0.000 0.846 181 G HN 1.213 nan 8.290 nan 0.000 0.647 182 G N 1.105 109.894 108.800 -0.019 0.000 2.675 182 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.312 182 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.312 182 G C 0.694 175.701 174.900 0.179 0.000 1.186 182 G CA 1.492 46.645 45.100 0.089 0.000 0.965 182 G HN 2.494 nan 8.290 nan 0.000 0.548 183 D N 1.117 121.542 120.400 0.043 0.000 2.740 183 D HA 0.337 4.976 4.640 -0.002 0.000 0.301 183 D C -0.071 176.094 176.300 -0.225 0.000 1.408 183 D CA -0.302 53.690 54.000 -0.014 0.000 0.808 183 D CB -0.528 40.294 40.800 0.036 0.000 1.128 183 D HN 0.390 nan 8.370 nan 0.000 0.465 184 N N -0.026 118.448 118.700 -0.377 0.000 2.314 184 N HA 0.642 5.381 4.740 -0.002 0.000 0.304 184 N C -1.387 173.752 175.510 -0.618 0.000 1.073 184 N CA -0.315 52.545 53.050 -0.316 0.000 0.822 184 N CB 1.386 39.849 38.487 -0.039 0.000 1.280 184 N HN -0.036 nan 8.380 nan 0.000 0.489 185 F N 0.368 120.449 119.950 0.218 0.000 2.601 185 F HA 0.551 5.077 4.527 -0.002 0.000 0.309 185 F C -0.324 175.540 175.800 0.107 0.000 1.089 185 F CA -0.758 57.343 58.000 0.169 0.000 0.940 185 F CB 1.556 40.647 39.000 0.151 0.000 1.273 185 F HN 0.001 nan 8.300 nan 0.000 0.450 186 M N 2.129 121.861 119.600 0.221 0.000 2.393 186 M HA 0.746 5.225 4.480 -0.002 0.000 0.316 186 M C -1.063 175.284 176.300 0.079 0.000 1.087 186 M CA -0.860 54.516 55.300 0.126 0.000 0.937 186 M CB 2.393 35.064 32.600 0.118 0.000 1.668 186 M HN 0.738 nan 8.290 nan 0.000 0.438 187 A N 4.226 127.113 122.820 0.112 0.000 2.466 187 A HA 0.705 5.024 4.320 -0.002 0.000 0.291 187 A C -2.714 174.948 177.584 0.130 0.000 1.234 187 A CA -1.532 50.562 52.037 0.095 0.000 0.752 187 A CB 0.333 19.435 19.000 0.170 0.000 1.153 187 A HN 0.378 nan 8.150 nan 0.000 0.458 188 P HA 0.100 nan 4.420 nan 0.000 0.261 188 P C 0.391 177.758 177.300 0.113 0.000 1.203 188 P CA 0.585 63.762 63.100 0.128 0.000 0.767 188 P CB 0.705 32.490 31.700 0.142 0.000 0.785 189 S N 0.933 116.711 115.700 0.131 0.000 2.941 189 S HA 0.183 4.653 4.470 -0.002 0.000 0.248 189 S C 0.028 174.702 174.600 0.122 0.000 0.962 189 S CA -0.817 57.467 58.200 0.139 0.000 1.092 189 S CB -1.031 62.336 63.200 0.279 0.000 1.113 189 S HN 0.146 nan 8.310 nan 0.000 0.512 190 N N 2.389 121.134 118.700 0.076 0.000 2.365 190 N HA 0.427 5.167 4.740 -0.002 0.000 0.265 190 N C 1.315 176.885 175.510 0.102 0.000 1.288 190 N CA 1.877 54.966 53.050 0.065 0.000 0.869 190 N CB 0.344 38.754 38.487 -0.128 0.000 1.071 190 N HN 0.697 nan 8.380 nan 0.000 0.480 191 G N 1.444 110.338 108.800 0.157 0.000 2.491 191 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.203 191 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.203 191 G C 0.172 175.119 174.900 0.078 0.000 1.052 191 G CA -0.387 44.784 45.100 0.119 0.000 0.675 191 G HN 0.474 nan 8.290 nan 0.000 0.504 192 M N 2.245 121.862 119.600 0.029 0.000 2.240 192 M HA 0.495 4.974 4.480 -0.002 0.000 0.333 192 M C 1.081 177.388 176.300 0.010 0.000 1.110 192 M CA 0.541 55.775 55.300 -0.109 0.000 1.173 192 M CB 1.210 33.559 32.600 -0.418 0.000 1.458 192 M HN 0.612 nan 8.290 nan 0.000 0.458 193 S N 0.710 116.383 115.700 -0.045 0.000 2.747 193 S HA 0.334 4.803 4.470 -0.002 0.000 0.300 193 S C 0.572 175.232 174.600 0.100 0.000 1.121 193 S CA -0.915 57.308 58.200 0.039 0.000 0.995 193 S CB 1.348 64.552 63.200 0.007 0.000 1.113 193 S HN 0.750 nan 8.310 nan 0.000 0.547 194 E N 0.596 120.855 120.200 0.098 0.000 2.118 194 E HA -0.191 4.158 4.350 -0.002 0.000 0.195 194 E C 1.530 178.147 176.600 0.029 0.000 0.992 194 E CA 1.608 58.065 56.400 0.094 0.000 0.804 194 E CB -0.199 29.519 29.700 0.031 0.000 0.741 194 E HN 0.718 nan 8.360 nan 0.000 0.458 195 E N 0.792 120.984 120.200 -0.013 0.000 2.152 195 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 195 E C 1.620 178.156 176.600 -0.107 0.000 0.983 195 E CA 0.810 57.184 56.400 -0.044 0.000 0.818 195 E CB 0.012 29.698 29.700 -0.024 0.000 0.758 195 E HN 0.179 nan 8.360 nan 0.000 0.467 196 D N 0.071 120.364 120.400 -0.178 0.000 2.092 196 D HA -0.173 4.466 4.640 -0.002 0.000 0.193 196 D C 1.652 177.624 176.300 -0.546 0.000 0.994 196 D CA 1.070 54.834 54.000 -0.393 0.000 0.828 196 D CB -0.340 40.056 40.800 -0.674 0.000 0.963 196 D HN 0.187 nan 8.370 nan 0.000 0.450 197 F N 0.769 120.422 119.950 -0.496 0.000 2.171 197 F HA -0.068 4.458 4.527 -0.002 0.000 0.300 197 F C 2.513 177.760 175.800 -0.921 0.000 1.090 197 F CA 0.490 58.004 58.000 -0.810 0.000 1.293 197 F CB -0.547 37.908 39.000 -0.908 0.000 1.013 197 F HN -0.075 nan 8.300 nan 0.000 0.486 198 L N -0.380 120.640 121.223 -0.338 0.000 2.046 198 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 198 L C 2.140 178.971 176.870 -0.065 0.000 1.077 198 L CA 1.179 55.922 54.840 -0.162 0.000 0.747 198 L CB -0.663 41.366 42.059 -0.050 0.000 0.896 198 L HN 0.102 nan 8.230 nan 0.000 0.432 199 D N 0.371 120.722 120.400 -0.082 0.000 2.084 199 D HA -0.185 4.454 4.640 -0.002 0.000 0.194 199 D C 2.279 178.587 176.300 0.013 0.000 0.990 199 D CA 1.395 55.382 54.000 -0.022 0.000 0.826 199 D CB -0.184 40.606 40.800 -0.016 0.000 0.971 199 D HN 0.299 nan 8.370 nan 0.000 0.453 200 I N 0.725 121.275 120.570 -0.033 0.000 2.151 200 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 200 I C 2.291 178.554 176.117 0.243 0.000 1.080 200 I CA 0.943 62.283 61.300 0.066 0.000 1.339 200 I CB -0.257 37.750 38.000 0.012 0.000 1.039 200 I HN -0.079 nan 8.210 nan 0.000 0.409 201 F N 0.929 120.910 119.950 0.052 0.000 2.216 201 F HA -0.188 4.338 4.527 -0.002 0.000 0.300 201 F C 2.394 178.221 175.800 0.044 0.000 1.085 201 F CA 1.248 59.282 58.000 0.058 0.000 1.326 201 F CB -1.612 37.430 39.000 0.071 0.000 1.027 201 F HN 0.242 nan 8.300 nan 0.000 0.497 202 N N 0.930 119.759 118.700 0.214 0.000 2.106 202 N HA -0.169 4.570 4.740 -0.002 0.000 0.188 202 N C 1.931 177.491 175.510 0.082 0.000 1.029 202 N CA 1.340 54.462 53.050 0.119 0.000 0.848 202 N CB -0.169 38.365 38.487 0.078 0.000 1.007 202 N HN 0.146 nan 8.380 nan 0.000 0.423 203 R N -0.160 120.387 120.500 0.078 0.000 2.091 203 R HA -0.058 4.281 4.340 -0.002 0.000 0.238 203 R C 1.997 178.324 176.300 0.043 0.000 1.136 203 R CA 1.250 57.376 56.100 0.044 0.000 0.959 203 R CB -0.335 29.990 30.300 0.043 0.000 0.856 203 R HN 0.313 nan 8.270 nan 0.000 0.437 204 I N 1.243 121.878 120.570 0.109 0.000 2.252 204 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 204 I C 2.071 178.268 176.117 0.133 0.000 1.102 204 I CA 1.346 62.743 61.300 0.162 0.000 1.385 204 I CB -1.218 36.877 38.000 0.159 0.000 1.064 204 I HN 0.214 nan 8.210 nan 0.000 0.414 205 N N 1.613 120.366 118.700 0.089 0.000 2.084 205 N HA -0.253 4.486 4.740 -0.002 0.000 0.190 205 N C 1.806 177.328 175.510 0.020 0.000 1.030 205 N CA 1.647 54.733 53.050 0.060 0.000 0.849 205 N CB -0.084 38.438 38.487 0.058 0.000 1.012 205 N HN 0.051 nan 8.380 nan 0.000 0.423 206 K N 0.809 121.208 120.400 -0.001 0.000 2.057 206 K HA -0.059 4.260 4.320 -0.002 0.000 0.207 206 K C 1.644 178.182 176.600 -0.103 0.000 1.049 206 K CA 1.560 57.825 56.287 -0.038 0.000 0.931 206 K CB -0.100 32.381 32.500 -0.033 0.000 0.714 206 K HN 0.229 nan 8.250 nan 0.000 0.440 207 K N -1.417 118.868 120.400 -0.192 0.000 2.062 207 K HA -0.071 4.248 4.320 -0.002 0.000 0.205 207 K C 1.507 177.779 176.600 -0.546 0.000 1.051 207 K CA 1.483 57.501 56.287 -0.449 0.000 0.941 207 K CB -0.062 32.009 32.500 -0.714 0.000 0.719 207 K HN 0.172 nan 8.250 nan 0.000 0.440 208 Y N 0.135 120.428 120.300 -0.012 0.000 2.445 208 Y HA 0.192 4.741 4.550 -0.001 0.000 0.247 208 Y C -0.160 175.734 175.900 -0.011 0.000 1.129 208 Y CA -0.479 57.611 58.100 -0.016 0.000 1.251 208 Y CB 0.730 39.175 38.460 -0.026 0.000 1.176 208 Y HN -0.153 nan 8.280 nan 0.000 0.522 209 K N -0.354 120.104 120.400 0.097 0.000 3.129 209 K HA -0.217 4.102 4.320 -0.002 0.000 0.273 209 K C -0.807 175.835 176.600 0.069 0.000 1.123 209 K CA 0.489 56.815 56.287 0.064 0.000 0.800 209 K CB -2.467 30.061 32.500 0.046 0.000 1.238 209 K HN 0.331 nan 8.250 nan 0.000 0.492 210 I N 1.065 121.688 120.570 0.088 0.000 2.377 210 I HA 0.151 4.320 4.170 -0.002 0.000 0.293 210 I C 0.534 176.662 176.117 0.018 0.000 0.987 210 I CA -0.279 61.049 61.300 0.048 0.000 1.185 210 I CB 1.478 39.502 38.000 0.039 0.000 1.341 210 I HN 0.064 nan 8.210 nan 0.000 0.455 211 E N 6.753 126.949 120.200 -0.006 0.000 2.156 211 E HA 0.562 4.911 4.350 -0.002 0.000 0.279 211 E C -1.404 175.138 176.600 -0.097 0.000 0.965 211 E CA -0.498 55.883 56.400 -0.032 0.000 0.789 211 E CB 0.892 30.587 29.700 -0.007 0.000 1.098 211 E HN 0.483 nan 8.360 nan 0.000 0.397 212 L N 4.231 125.321 121.223 -0.222 0.000 2.330 212 L HA 0.569 4.908 4.340 -0.002 0.000 0.271 212 L C -0.361 176.275 176.870 -0.389 0.000 1.013 212 L CA -0.852 53.735 54.840 -0.421 0.000 0.816 212 L CB 1.676 43.198 42.059 -0.896 0.000 1.287 212 L HN 0.542 nan 8.230 nan 0.000 0.435 213 K N 1.087 121.329 120.400 -0.263 0.000 2.482 213 K HA 0.970 5.289 4.320 -0.002 0.000 0.257 213 K C -1.530 175.077 176.600 0.011 0.000 0.969 213 K CA -0.959 55.300 56.287 -0.047 0.000 0.842 213 K CB 2.560 35.051 32.500 -0.016 0.000 1.359 213 K HN 0.551 nan 8.250 nan 0.000 0.441 214 A N 0.733 123.627 122.820 0.123 0.000 2.488 214 A HA 0.684 5.004 4.320 -0.002 0.000 0.295 214 A C -0.719 176.852 177.584 -0.022 0.000 1.045 214 A CA -0.552 51.523 52.037 0.063 0.000 0.703 214 A CB 1.662 20.732 19.000 0.117 0.000 1.271 214 A HN 0.830 nan 8.150 nan 0.000 0.400 215 G N 0.958 109.735 108.800 -0.038 0.000 2.338 215 G HA2 0.577 4.536 3.960 -0.002 0.000 0.298 215 G HA3 0.577 4.536 3.960 -0.002 0.000 0.298 215 G C -0.590 174.287 174.900 -0.038 0.000 1.140 215 G CA -0.373 44.706 45.100 -0.034 0.000 0.860 215 G HN 0.670 nan 8.290 nan 0.000 0.470 216 I N 1.495 122.030 120.570 -0.058 0.000 2.433 216 I HA 0.556 4.725 4.170 -0.002 0.000 0.292 216 I C 0.523 176.646 176.117 0.009 0.000 1.001 216 I CA -0.670 60.596 61.300 -0.057 0.000 1.119 216 I CB 2.451 40.385 38.000 -0.110 0.000 1.289 216 I HN 0.557 nan 8.210 nan 0.000 0.438 217 G N 6.910 115.737 108.800 0.045 0.000 2.590 217 G HA2 0.767 4.726 3.960 -0.002 0.000 0.310 217 G HA3 0.767 4.726 3.960 -0.002 0.000 0.310 217 G C -0.983 173.971 174.900 0.091 0.000 1.347 217 G CA -0.410 44.727 45.100 0.062 0.000 0.963 217 G HN 0.472 nan 8.290 nan 0.000 0.494 218 I N 2.174 122.797 120.570 0.088 0.000 2.410 218 I HA 0.660 4.829 4.170 -0.002 0.000 0.286 218 I C 0.536 176.717 176.117 0.107 0.000 1.009 218 I CA -0.569 60.808 61.300 0.128 0.000 1.111 218 I CB 1.902 39.953 38.000 0.086 0.000 1.262 218 I HN 0.641 nan 8.210 nan 0.000 0.443 219 G N 4.728 113.614 108.800 0.143 0.000 2.788 219 G HA2 0.434 4.393 3.960 -0.002 0.000 0.293 219 G HA3 0.434 4.393 3.960 -0.002 0.000 0.293 219 G C 0.067 175.049 174.900 0.137 0.000 1.392 219 G CA -0.597 44.569 45.100 0.110 0.000 0.810 219 G HN 0.524 nan 8.290 nan 0.000 0.508 220 R N -1.021 119.540 120.500 0.100 0.000 2.210 220 R HA 0.137 4.476 4.340 -0.002 0.000 0.203 220 R C 0.931 177.278 176.300 0.078 0.000 1.010 220 R CA 1.197 57.357 56.100 0.100 0.000 1.008 220 R CB 0.153 30.499 30.300 0.077 0.000 0.923 220 R HN 0.615 nan 8.270 nan 0.000 0.469 221 T N -4.355 110.238 114.554 0.065 0.000 2.916 221 T HA 0.564 4.913 4.350 -0.002 0.000 0.292 221 T C 1.013 175.740 174.700 0.044 0.000 1.064 221 T CA -0.418 61.712 62.100 0.049 0.000 1.011 221 T CB 2.169 71.063 68.868 0.043 0.000 1.152 221 T HN -0.050 nan 8.240 nan 0.000 0.510 222 A N 0.314 123.150 122.820 0.027 0.000 1.908 222 A HA -0.092 4.227 4.320 -0.002 0.000 0.218 222 A C 2.176 179.770 177.584 0.016 0.000 1.181 222 A CA 2.175 54.224 52.037 0.019 0.000 0.627 222 A CB -1.178 17.808 19.000 -0.022 0.000 0.818 222 A HN 1.030 nan 8.150 nan 0.000 0.445 223 E N -0.211 119.993 120.200 0.007 0.000 2.051 223 E HA -0.217 4.132 4.350 -0.002 0.000 0.192 223 E C 1.366 177.978 176.600 0.020 0.000 0.991 223 E CA 1.347 57.749 56.400 0.004 0.000 0.799 223 E CB -0.106 29.593 29.700 -0.002 0.000 0.748 223 E HN 0.585 nan 8.360 nan 0.000 0.449 224 D N 0.367 120.785 120.400 0.030 0.000 2.084 224 D HA -0.189 4.450 4.640 -0.002 0.000 0.194 224 D C 1.924 178.253 176.300 0.048 0.000 0.990 224 D CA 1.439 55.462 54.000 0.037 0.000 0.826 224 D CB -0.465 40.360 40.800 0.043 0.000 0.971 224 D HN 0.305 nan 8.370 nan 0.000 0.453 225 A N 1.172 124.028 122.820 0.061 0.000 1.892 225 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 225 A C 2.378 180.006 177.584 0.074 0.000 1.188 225 A CA 3.039 55.122 52.037 0.077 0.000 0.631 225 A CB -0.736 18.319 19.000 0.092 0.000 0.822 225 A HN 0.362 nan 8.150 nan 0.000 0.447 226 S N -0.587 115.151 115.700 0.064 0.000 2.436 226 S HA -0.092 4.377 4.470 -0.002 0.000 0.228 226 S C 1.569 176.211 174.600 0.070 0.000 1.014 226 S CA 1.079 59.320 58.200 0.068 0.000 0.950 226 S CB -0.800 62.425 63.200 0.042 0.000 0.784 226 S HN 0.695 nan 8.310 nan 0.000 0.504 227 N N 1.390 120.120 118.700 0.050 0.000 2.142 227 N HA 0.083 4.822 4.740 -0.002 0.000 0.186 227 N C 1.694 177.233 175.510 0.049 0.000 1.023 227 N CA 1.431 54.508 53.050 0.045 0.000 0.852 227 N CB -0.341 38.163 38.487 0.028 0.000 0.998 227 N HN 0.337 nan 8.380 nan 0.000 0.424 228 L N 0.686 121.937 121.223 0.048 0.000 2.093 228 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 228 L C 2.545 179.444 176.870 0.049 0.000 1.085 228 L CA 0.714 55.580 54.840 0.042 0.000 0.755 228 L CB -0.502 41.581 42.059 0.040 0.000 0.904 228 L HN 0.205 nan 8.230 nan 0.000 0.435 229 A N -0.157 122.706 122.820 0.071 0.000 1.940 229 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 229 A C 1.909 179.548 177.584 0.092 0.000 1.176 229 A CA 2.003 54.093 52.037 0.087 0.000 0.631 229 A CB -0.464 18.617 19.000 0.136 0.000 0.814 229 A HN 0.342 nan 8.150 nan 0.000 0.446 230 D N -0.094 120.375 120.400 0.114 0.000 2.144 230 D HA -0.080 4.559 4.640 -0.002 0.000 0.200 230 D C 1.816 178.130 176.300 0.023 0.000 0.978 230 D CA 0.992 55.043 54.000 0.086 0.000 0.833 230 D CB -0.292 40.569 40.800 0.102 0.000 0.961 230 D HN 0.527 nan 8.370 nan 0.000 0.470 231 I N 0.840 121.425 120.570 0.025 0.000 2.226 231 I HA -0.162 4.007 4.170 -0.002 0.000 0.245 231 I C 2.523 178.639 176.117 -0.000 0.000 1.100 231 I CA 1.220 62.526 61.300 0.010 0.000 1.374 231 I CB -0.447 37.561 38.000 0.013 0.000 1.057 231 I HN 0.013 nan 8.210 nan 0.000 0.413 232 G N 1.093 109.894 108.800 0.002 0.000 2.491 232 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 232 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 232 G C 1.713 176.597 174.900 -0.026 0.000 1.180 232 G CA 0.625 45.720 45.100 -0.009 0.000 0.774 232 G HN 0.278 nan 8.290 nan 0.000 0.562 233 L N 0.124 121.317 121.223 -0.050 0.000 2.129 233 L HA -0.095 4.244 4.340 -0.002 0.000 0.212 233 L C 2.967 179.804 176.870 -0.056 0.000 1.087 233 L CA 1.133 55.923 54.840 -0.084 0.000 0.757 233 L CB -0.201 41.748 42.059 -0.183 0.000 0.896 233 L HN 0.227 nan 8.230 nan 0.000 0.434 234 E N -0.105 120.072 120.200 -0.038 0.000 2.158 234 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 234 E C 2.098 178.688 176.600 -0.016 0.000 0.982 234 E CA 0.656 57.041 56.400 -0.025 0.000 0.823 234 E CB 0.036 29.726 29.700 -0.016 0.000 0.766 234 E HN 0.474 nan 8.360 nan 0.000 0.468 235 K N 0.634 121.027 120.400 -0.013 0.000 2.032 235 K HA -0.107 4.212 4.320 -0.002 0.000 0.209 235 K C 2.313 178.909 176.600 -0.007 0.000 1.048 235 K CA 1.094 57.376 56.287 -0.007 0.000 0.927 235 K CB -0.248 32.249 32.500 -0.005 0.000 0.712 235 K HN 0.141 nan 8.250 nan 0.000 0.441 236 I N 0.747 121.311 120.570 -0.011 0.000 2.226 236 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 236 I C 2.518 178.630 176.117 -0.009 0.000 1.100 236 I CA 1.253 62.549 61.300 -0.007 0.000 1.374 236 I CB -0.274 37.721 38.000 -0.008 0.000 1.057 236 I HN 0.154 nan 8.210 nan 0.000 0.413 237 R N 0.606 121.096 120.500 -0.016 0.000 2.092 237 R HA -0.076 4.263 4.340 -0.002 0.000 0.231 237 R C 2.137 178.431 176.300 -0.008 0.000 1.119 237 R CA 1.354 57.446 56.100 -0.015 0.000 0.970 237 R CB -0.542 29.746 30.300 -0.021 0.000 0.864 237 R HN 0.412 nan 8.270 nan 0.000 0.440 238 G N 0.391 109.186 108.800 -0.007 0.000 3.026 238 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.208 238 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.208 238 G C 0.387 175.286 174.900 -0.002 0.000 1.169 238 G CA -0.163 44.935 45.100 -0.004 0.000 0.788 238 G HN 0.138 nan 8.290 nan 0.000 0.533 239 K N -1.480 118.920 120.400 -0.001 0.000 3.193 239 K HA -0.204 4.115 4.320 -0.002 0.000 0.294 239 K C 1.207 177.808 176.600 0.003 0.000 1.185 239 K CA 1.164 57.452 56.287 0.002 0.000 0.866 239 K CB -1.750 30.751 32.500 0.002 0.000 1.227 239 K HN 0.530 nan 8.250 nan 0.000 0.467 240 L N -3.113 118.111 121.223 0.002 0.000 2.685 240 L HA 0.484 4.823 4.340 -0.002 0.000 0.233 240 L C 0.288 177.160 176.870 0.003 0.000 1.173 240 L CA -0.423 54.418 54.840 0.002 0.000 0.961 240 L CB 0.844 42.903 42.059 0.001 0.000 1.217 240 L HN -0.051 nan 8.230 nan 0.000 0.478 241 V N -0.902 119.015 119.914 0.004 0.000 3.078 241 V HA 0.384 4.503 4.120 -0.002 0.000 0.311 241 V C 0.074 176.174 176.094 0.009 0.000 1.138 241 V CA -0.280 62.023 62.300 0.006 0.000 1.007 241 V CB 2.462 34.288 31.823 0.006 0.000 1.045 241 V HN 0.093 nan 8.190 nan 0.000 0.432 242 D N 1.487 121.894 120.400 0.011 0.000 2.103 242 D HA 0.011 4.650 4.640 -0.002 0.000 0.199 242 D C 0.966 177.277 176.300 0.020 0.000 0.978 242 D CA 1.294 55.302 54.000 0.014 0.000 0.829 242 D CB 0.150 40.958 40.800 0.013 0.000 0.981 242 D HN 0.637 nan 8.370 nan 0.000 0.464 243 K N -0.219 120.195 120.400 0.024 0.000 2.502 243 K HA 0.280 4.599 4.320 -0.002 0.000 0.256 243 K C 0.085 176.713 176.600 0.046 0.000 1.053 243 K CA -0.498 55.811 56.287 0.036 0.000 1.002 243 K CB 0.202 32.725 32.500 0.038 0.000 1.384 243 K HN -0.281 nan 8.250 nan 0.000 0.537 244 N N -0.361 118.383 118.700 0.075 0.000 2.230 244 N HA 0.111 4.850 4.740 -0.002 0.000 0.202 244 N C -0.361 175.226 175.510 0.128 0.000 1.119 244 N CA 0.049 53.158 53.050 0.099 0.000 0.851 244 N CB 0.227 38.796 38.487 0.136 0.000 0.990 244 N HN 0.454 nan 8.380 nan 0.000 0.497 245 V N -2.996 116.968 119.914 0.083 0.000 3.074 245 V HA 0.758 4.877 4.120 -0.002 0.000 0.314 245 V C -0.489 175.609 176.094 0.007 0.000 1.117 245 V CA -1.169 61.153 62.300 0.038 0.000 1.014 245 V CB 2.026 33.847 31.823 -0.004 0.000 1.057 245 V HN -0.006 nan 8.190 nan 0.000 0.438 246 C N 1.986 121.274 119.300 -0.019 0.000 3.097 246 C HA 0.631 5.090 4.460 -0.002 0.000 0.422 246 C C -0.299 174.679 174.990 -0.021 0.000 0.999 246 C CA 0.381 59.392 59.018 -0.013 0.000 1.235 246 C CB 0.306 28.042 27.740 -0.007 0.000 1.615 246 C HN 1.197 nan 8.230 nan 0.000 0.553 247 T N 6.713 121.260 114.554 -0.011 0.000 2.794 247 T HA 0.674 5.024 4.350 -0.002 0.000 0.280 247 T C -0.538 174.164 174.700 0.003 0.000 0.987 247 T CA -0.337 61.761 62.100 -0.005 0.000 0.993 247 T CB 1.114 69.984 68.868 0.003 0.000 0.939 247 T HN 0.622 nan 8.240 nan 0.000 0.449 248 L N 3.045 124.273 121.223 0.009 0.000 2.386 248 L HA 0.590 4.929 4.340 -0.002 0.000 0.271 248 L C 0.019 176.898 176.870 0.017 0.000 0.993 248 L CA -0.995 53.852 54.840 0.011 0.000 0.819 248 L CB 2.009 44.076 42.059 0.013 0.000 1.294 248 L HN 0.405 nan 8.230 nan 0.000 0.414 249 K N 1.704 122.109 120.400 0.010 0.000 2.221 249 K HA 0.458 4.777 4.320 -0.002 0.000 0.243 249 K C -0.748 175.858 176.600 0.010 0.000 0.968 249 K CA -0.905 55.386 56.287 0.008 0.000 0.846 249 K CB 2.445 34.939 32.500 -0.011 0.000 1.141 249 K HN 0.494 nan 8.250 nan 0.000 0.434 250 Q N 0.000 119.809 119.800 0.014 0.000 2.315 250 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 250 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 250 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481