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 3nyw_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQKGLAIITG ASQGIGAVIA AGLATDGYRV VLIARSKQNL EKVHDEIXRS DATA SEQUENCE NKHVQEPIVL PLDITDCTKA DTEIKDIHQK YGAVDILVNA AAXFXDGSLS DATA SEQUENCE EPVDNFRKIX EINVIAQYGI LKTVTEIXKV QKNGYIFNVA SXXXXXXXAD DATA SEQUENCE GGIYGSTKFA LLGLAESLYR ELAPLGIRVT TLCPGWVNTD XAKKAGTPFK DATA SEQUENCE DEEXIQPDDL LNTIRCLLNL SENVCIKDIV FEXKKSIIE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.017 0.000 0.988 3 K CA 0.000 56.302 56.287 0.025 0.000 0.838 3 K CB 0.000 32.524 32.500 0.040 0.000 1.064 4 Q N 2.980 122.792 119.800 0.019 0.000 2.395 4 Q HA 0.095 4.434 4.340 -0.001 0.000 0.271 4 Q C -0.925 175.085 176.000 0.017 0.000 1.026 4 Q CA 0.511 56.319 55.803 0.009 0.000 0.900 4 Q CB 0.889 29.640 28.738 0.022 0.000 1.266 4 Q HN 0.487 nan 8.270 nan 0.000 0.430 5 K N 2.738 123.116 120.400 -0.036 0.000 2.297 5 K HA 0.378 4.697 4.320 -0.001 0.000 0.286 5 K C 0.043 176.698 176.600 0.091 0.000 1.053 5 K CA 0.058 56.314 56.287 -0.052 0.000 0.940 5 K CB 1.084 33.336 32.500 -0.413 0.000 1.019 5 K HN 0.858 nan 8.250 nan 0.000 0.475 6 G N 2.831 111.771 108.800 0.233 0.000 2.773 6 G HA2 0.324 4.283 3.960 -0.001 0.000 0.186 6 G HA3 0.324 4.283 3.960 -0.001 0.000 0.186 6 G C -0.335 174.714 174.900 0.249 0.000 1.411 6 G CA -0.789 44.437 45.100 0.211 0.000 1.054 6 G HN 0.424 nan 8.290 nan 0.000 0.579 7 L N 0.590 121.919 121.223 0.177 0.000 2.397 7 L HA 0.523 4.863 4.340 -0.001 0.000 0.271 7 L C 0.386 177.291 176.870 0.058 0.000 1.148 7 L CA -0.350 54.560 54.840 0.117 0.000 0.825 7 L CB 1.449 43.577 42.059 0.114 0.000 1.117 7 L HN 0.472 nan 8.230 nan 0.000 0.456 8 A N 5.080 127.903 122.820 0.005 0.000 2.410 8 A HA 0.635 4.954 4.320 -0.001 0.000 0.289 8 A C -0.629 176.932 177.584 -0.039 0.000 1.200 8 A CA -0.442 51.540 52.037 -0.091 0.000 0.751 8 A CB 0.418 19.289 19.000 -0.215 0.000 1.161 8 A HN 0.608 nan 8.150 nan 0.000 0.459 9 I N 3.055 123.611 120.570 -0.023 0.000 2.325 9 I HA 0.311 4.481 4.170 -0.001 0.000 0.291 9 I C -0.896 175.218 176.117 -0.005 0.000 1.019 9 I CA -0.329 60.968 61.300 -0.005 0.000 1.302 9 I CB 1.156 39.158 38.000 0.003 0.000 1.401 9 I HN 0.440 nan 8.210 nan 0.000 0.485 10 I N 5.481 126.049 120.570 -0.004 0.000 2.418 10 I HA 0.248 4.417 4.170 -0.001 0.000 0.287 10 I C 0.521 176.642 176.117 0.006 0.000 1.008 10 I CA -0.269 61.030 61.300 -0.002 0.000 1.104 10 I CB 1.926 39.917 38.000 -0.015 0.000 1.264 10 I HN 0.544 nan 8.210 nan 0.000 0.438 11 T N 1.482 116.043 114.554 0.011 0.000 2.922 11 T HA 0.590 4.940 4.350 -0.001 0.000 0.285 11 T C 0.919 175.627 174.700 0.014 0.000 1.005 11 T CA -0.185 61.923 62.100 0.014 0.000 1.061 11 T CB 1.377 70.255 68.868 0.017 0.000 1.007 11 T HN 1.244 nan 8.240 nan 0.000 0.502 12 G N 0.477 109.287 108.800 0.017 0.000 2.295 12 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.287 12 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.287 12 G C 0.723 175.631 174.900 0.013 0.000 1.055 12 G CA 0.050 45.161 45.100 0.019 0.000 0.922 12 G HN 1.472 nan 8.290 nan 0.000 0.503 13 A N -0.251 122.576 122.820 0.012 0.000 2.218 13 A HA 0.453 4.772 4.320 -0.001 0.000 0.209 13 A C 2.375 179.967 177.584 0.013 0.000 1.168 13 A CA 1.701 53.743 52.037 0.009 0.000 0.804 13 A CB -0.199 18.806 19.000 0.009 0.000 0.834 13 A HN 1.621 nan 8.150 nan 0.000 0.482 14 S N -0.601 115.109 115.700 0.017 0.000 2.527 14 S HA 0.132 4.601 4.470 -0.001 0.000 0.222 14 S C 0.694 175.305 174.600 0.019 0.000 0.985 14 S CA 0.343 58.555 58.200 0.020 0.000 0.921 14 S CB -0.285 62.928 63.200 0.021 0.000 0.772 14 S HN 0.803 nan 8.310 nan 0.000 0.529 15 Q N -1.460 118.351 119.800 0.017 0.000 2.832 15 Q HA 0.573 4.912 4.340 -0.001 0.000 0.331 15 Q C 0.596 176.604 176.000 0.014 0.000 0.833 15 Q CA -0.881 54.932 55.803 0.018 0.000 0.794 15 Q CB -0.006 28.747 28.738 0.025 0.000 1.387 15 Q HN 0.392 nan 8.270 nan 0.000 0.508 16 G N 0.749 109.560 108.800 0.018 0.000 2.602 16 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.306 16 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.306 16 G C 0.715 175.614 174.900 -0.001 0.000 1.301 16 G CA 0.747 45.856 45.100 0.015 0.000 0.974 16 G HN 0.743 nan 8.290 nan 0.000 0.547 17 I N 1.460 122.024 120.570 -0.010 0.000 2.226 17 I HA -0.064 4.105 4.170 -0.001 0.000 0.245 17 I C 3.116 179.211 176.117 -0.036 0.000 1.100 17 I CA 1.723 63.002 61.300 -0.034 0.000 1.374 17 I CB -0.856 37.116 38.000 -0.048 0.000 1.057 17 I HN 0.627 nan 8.210 nan 0.000 0.413 18 G N 0.753 109.540 108.800 -0.021 0.000 2.440 18 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 18 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 18 G C 1.888 176.776 174.900 -0.021 0.000 1.154 18 G CA 0.894 45.982 45.100 -0.021 0.000 0.767 18 G HN 0.491 nan 8.290 nan 0.000 0.552 19 A N -0.011 122.802 122.820 -0.012 0.000 1.908 19 A HA 0.038 4.357 4.320 -0.001 0.000 0.218 19 A C 2.619 180.191 177.584 -0.020 0.000 1.181 19 A CA 1.954 53.985 52.037 -0.009 0.000 0.627 19 A CB -0.645 18.355 19.000 -0.001 0.000 0.818 19 A HN 0.278 nan 8.150 nan 0.000 0.445 20 V N -0.005 119.892 119.914 -0.028 0.000 2.358 20 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 20 V C 2.419 178.483 176.094 -0.050 0.000 1.047 20 V CA 1.931 64.209 62.300 -0.037 0.000 1.035 20 V CB -0.587 31.211 31.823 -0.043 0.000 0.658 20 V HN 0.573 nan 8.190 nan 0.000 0.452 21 I N 0.427 120.958 120.570 -0.064 0.000 2.179 21 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 21 I C 2.689 178.766 176.117 -0.066 0.000 1.088 21 I CA 1.468 62.716 61.300 -0.087 0.000 1.357 21 I CB -0.632 37.300 38.000 -0.114 0.000 1.051 21 I HN 0.283 nan 8.210 nan 0.000 0.409 22 A N 0.875 123.666 122.820 -0.047 0.000 1.917 22 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 22 A C 2.554 180.124 177.584 -0.022 0.000 1.182 22 A CA 2.163 54.181 52.037 -0.031 0.000 0.633 22 A CB -0.952 18.036 19.000 -0.020 0.000 0.819 22 A HN 0.451 nan 8.150 nan 0.000 0.448 23 A N -0.609 122.196 122.820 -0.025 0.000 1.883 23 A HA 0.093 4.412 4.320 -0.001 0.000 0.217 23 A C 2.470 180.043 177.584 -0.018 0.000 1.186 23 A CA 2.088 54.111 52.037 -0.024 0.000 0.624 23 A CB -1.486 17.499 19.000 -0.026 0.000 0.822 23 A HN 0.797 nan 8.150 nan 0.000 0.444 24 G N -0.347 108.439 108.800 -0.023 0.000 2.418 24 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.217 24 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.217 24 G C 1.534 176.445 174.900 0.017 0.000 1.158 24 G CA 0.999 46.089 45.100 -0.016 0.000 0.771 24 G HN 0.429 nan 8.290 nan 0.000 0.545 25 L N 0.554 121.793 121.223 0.027 0.000 2.141 25 L HA -0.028 4.312 4.340 -0.001 0.000 0.209 25 L C 3.367 180.338 176.870 0.169 0.000 1.094 25 L CA 0.832 55.751 54.840 0.131 0.000 0.763 25 L CB -0.383 41.700 42.059 0.040 0.000 0.908 25 L HN 0.324 nan 8.230 nan 0.000 0.437 26 A N -0.274 122.588 122.820 0.070 0.000 1.898 26 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 26 A C 2.331 179.926 177.584 0.018 0.000 1.181 26 A CA 2.186 54.248 52.037 0.041 0.000 0.620 26 A CB -0.824 18.172 19.000 -0.007 0.000 0.819 26 A HN 0.342 nan 8.150 nan 0.000 0.442 27 T N 0.330 114.889 114.554 0.009 0.000 2.915 27 T HA -0.091 4.258 4.350 -0.001 0.000 0.269 27 T C 1.103 175.798 174.700 -0.009 0.000 1.071 27 T CA 1.451 63.548 62.100 -0.004 0.000 1.132 27 T CB -0.328 68.536 68.868 -0.008 0.000 0.878 27 T HN 0.442 nan 8.240 nan 0.000 0.479 28 D N 0.176 120.581 120.400 0.007 0.000 2.347 28 D HA 0.157 4.796 4.640 -0.001 0.000 0.215 28 D C 1.750 177.960 176.300 -0.151 0.000 0.976 28 D CA 0.917 54.897 54.000 -0.034 0.000 0.884 28 D CB 0.060 40.886 40.800 0.043 0.000 0.915 28 D HN 0.545 nan 8.370 nan 0.000 0.526 29 G N -0.740 107.983 108.800 -0.128 0.000 2.229 29 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.189 29 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.189 29 G C -0.094 174.688 174.900 -0.198 0.000 1.000 29 G CA -0.591 44.399 45.100 -0.184 0.000 0.663 29 G HN 0.197 nan 8.290 nan 0.000 0.493 30 Y N 0.602 120.898 120.300 -0.006 0.000 2.326 30 Y HA 0.601 5.150 4.550 -0.001 0.000 0.333 30 Y C 1.077 176.963 175.900 -0.023 0.000 1.240 30 Y CA -0.311 57.787 58.100 -0.004 0.000 1.365 30 Y CB 0.620 39.080 38.460 0.001 0.000 1.289 30 Y HN 0.218 nan 8.280 nan 0.000 0.548 31 R N 2.507 123.096 120.500 0.147 0.000 2.204 31 R HA 0.503 4.842 4.340 -0.001 0.000 0.341 31 R C -1.405 174.910 176.300 0.025 0.000 1.035 31 R CA -0.612 55.503 56.100 0.025 0.000 0.887 31 R CB 0.053 30.323 30.300 -0.050 0.000 1.114 31 R HN 0.587 nan 8.270 nan 0.000 0.473 32 V N 2.494 122.414 119.914 0.010 0.000 2.607 32 V HA 0.511 4.630 4.120 -0.001 0.000 0.289 32 V C -0.284 175.800 176.094 -0.016 0.000 1.053 32 V CA -0.621 61.680 62.300 0.002 0.000 0.996 32 V CB 1.698 33.524 31.823 0.005 0.000 0.995 32 V HN 0.441 nan 8.190 nan 0.000 0.476 33 V N 6.318 126.228 119.914 -0.007 0.000 2.334 33 V HA 0.394 4.513 4.120 -0.001 0.000 0.281 33 V C 0.036 176.136 176.094 0.011 0.000 1.016 33 V CA -0.401 61.901 62.300 0.003 0.000 0.832 33 V CB 1.028 32.861 31.823 0.016 0.000 0.999 33 V HN 0.817 nan 8.190 nan 0.000 0.439 34 L N 6.543 127.777 121.223 0.019 0.000 2.278 34 L HA 0.539 4.878 4.340 -0.001 0.000 0.287 34 L C -0.290 176.592 176.870 0.021 0.000 1.072 34 L CA 0.083 54.935 54.840 0.021 0.000 0.819 34 L CB 0.599 42.678 42.059 0.033 0.000 1.176 34 L HN 0.449 nan 8.230 nan 0.000 0.435 35 I N 3.379 123.959 120.570 0.016 0.000 2.404 35 I HA 0.826 4.995 4.170 -0.001 0.000 0.293 35 I C 0.123 176.248 176.117 0.014 0.000 0.992 35 I CA -0.232 61.078 61.300 0.016 0.000 1.149 35 I CB 1.830 39.839 38.000 0.014 0.000 1.315 35 I HN 0.816 nan 8.210 nan 0.000 0.446 36 A N 5.763 128.591 122.820 0.013 0.000 2.415 36 A HA 0.460 4.779 4.320 -0.001 0.000 0.294 36 A C -0.030 177.560 177.584 0.009 0.000 1.019 36 A CA -0.708 51.337 52.037 0.013 0.000 0.603 36 A CB 1.020 20.029 19.000 0.016 0.000 1.382 36 A HN 0.663 nan 8.150 nan 0.000 0.483 37 R N 0.193 120.698 120.500 0.008 0.000 2.112 37 R HA 0.080 4.419 4.340 -0.001 0.000 0.216 37 R C 0.941 177.244 176.300 0.006 0.000 1.080 37 R CA 1.119 57.221 56.100 0.004 0.000 0.996 37 R CB 0.003 30.302 30.300 -0.001 0.000 0.902 37 R HN 0.659 nan 8.270 nan 0.000 0.449 38 S N 1.790 117.496 115.700 0.010 0.000 2.414 38 S HA 0.035 4.504 4.470 -0.001 0.000 0.290 38 S C 1.056 175.660 174.600 0.008 0.000 1.160 38 S CA -0.207 57.999 58.200 0.010 0.000 1.069 38 S CB 0.840 64.049 63.200 0.014 0.000 1.012 38 S HN 0.188 nan 8.310 nan 0.000 0.510 39 K N 3.865 124.267 120.400 0.003 0.000 2.057 39 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 39 K C 2.109 178.707 176.600 -0.004 0.000 1.049 39 K CA 1.483 57.768 56.287 -0.002 0.000 0.931 39 K CB -0.221 32.275 32.500 -0.007 0.000 0.714 39 K HN 0.844 nan 8.250 nan 0.000 0.440 40 Q N 0.496 120.296 119.800 -0.000 0.000 2.030 40 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 40 Q C 1.526 177.531 176.000 0.008 0.000 0.986 40 Q CA 1.839 57.642 55.803 0.001 0.000 0.843 40 Q CB -0.113 28.627 28.738 0.004 0.000 0.904 40 Q HN 0.385 nan 8.270 nan 0.000 0.420 41 N N 0.441 119.149 118.700 0.013 0.000 2.309 41 N HA -0.089 4.650 4.740 -0.001 0.000 0.182 41 N C 1.958 177.482 175.510 0.024 0.000 1.018 41 N CA 0.809 53.871 53.050 0.019 0.000 0.876 41 N CB -0.153 38.345 38.487 0.019 0.000 0.972 41 N HN 0.305 nan 8.380 nan 0.000 0.434 42 L N 1.278 122.514 121.223 0.022 0.000 2.056 42 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 42 L C 2.162 179.062 176.870 0.051 0.000 1.078 42 L CA 1.133 55.992 54.840 0.032 0.000 0.749 42 L CB -0.307 41.766 42.059 0.023 0.000 0.901 42 L HN 0.126 nan 8.230 nan 0.000 0.433 43 E N -0.021 120.194 120.200 0.025 0.000 2.110 43 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 43 E C 2.183 178.830 176.600 0.078 0.000 0.988 43 E CA 0.981 57.393 56.400 0.019 0.000 0.804 43 E CB 0.073 29.747 29.700 -0.045 0.000 0.745 43 E HN 0.356 nan 8.360 nan 0.000 0.458 44 K N 0.334 120.765 120.400 0.052 0.000 2.057 44 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 44 K C 2.156 178.792 176.600 0.061 0.000 1.049 44 K CA 1.050 57.368 56.287 0.051 0.000 0.931 44 K CB -0.045 32.474 32.500 0.031 0.000 0.714 44 K HN 0.021 nan 8.250 nan 0.000 0.440 45 V N 1.270 121.220 119.914 0.059 0.000 2.358 45 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 45 V C 2.454 178.582 176.094 0.057 0.000 1.047 45 V CA 1.862 64.189 62.300 0.044 0.000 1.035 45 V CB -0.713 31.131 31.823 0.035 0.000 0.658 45 V HN 0.464 nan 8.190 nan 0.000 0.452 46 H N 0.865 119.930 119.070 -0.009 0.000 2.319 46 H HA -0.194 4.361 4.556 -0.001 0.000 0.299 46 H C 1.979 177.299 175.328 -0.014 0.000 1.092 46 H CA 2.287 58.328 56.048 -0.012 0.000 1.302 46 H CB -0.275 29.482 29.762 -0.010 0.000 1.373 46 H HN 0.416 nan 8.280 nan 0.000 0.497 47 D N 0.669 121.217 120.400 0.247 0.000 2.144 47 D HA -0.115 4.525 4.640 -0.001 0.000 0.200 47 D C 2.217 178.517 176.300 0.000 0.000 0.978 47 D CA 0.932 55.014 54.000 0.138 0.000 0.833 47 D CB -0.217 40.668 40.800 0.140 0.000 0.961 47 D HN 0.640 nan 8.370 nan 0.000 0.470 48 E N 0.498 120.697 120.200 -0.001 0.000 2.077 48 E HA -0.068 4.282 4.350 -0.001 0.000 0.193 48 E C 1.253 177.822 176.600 -0.052 0.000 0.989 48 E CA 0.295 56.683 56.400 -0.021 0.000 0.800 48 E CB 0.173 29.867 29.700 -0.009 0.000 0.746 48 E HN 0.293 nan 8.360 nan 0.000 0.452 52 S N 1.048 116.711 115.700 -0.060 0.000 2.402 52 S HA 0.007 4.477 4.470 -0.001 0.000 0.229 52 S C 0.603 175.170 174.600 -0.056 0.000 1.021 52 S CA 1.020 59.191 58.200 -0.049 0.000 0.974 52 S CB 0.021 63.195 63.200 -0.042 0.000 0.800 52 S HN 0.294 nan 8.310 nan 0.000 0.484 53 N N 0.247 118.899 118.700 -0.081 0.000 2.812 53 N HA 0.099 4.839 4.740 -0.001 0.000 0.262 53 N C -0.179 175.234 175.510 -0.162 0.000 1.241 53 N CA -0.291 52.700 53.050 -0.098 0.000 0.854 53 N CB 1.142 39.602 38.487 -0.044 0.000 1.506 53 N HN 0.150 nan 8.380 nan 0.000 0.576 54 K N 1.363 121.589 120.400 -0.290 0.000 2.280 54 K HA -0.082 4.237 4.320 -0.001 0.000 0.202 54 K C 0.300 176.693 176.600 -0.345 0.000 1.047 54 K CA 1.107 57.181 56.287 -0.354 0.000 0.942 54 K CB 0.117 32.348 32.500 -0.449 0.000 0.739 54 K HN 0.523 nan 8.250 nan 0.000 0.457 55 H N -0.485 118.569 119.070 -0.027 0.000 2.539 55 H HA 0.056 4.612 4.556 -0.001 0.000 0.269 55 H C 0.565 175.875 175.328 -0.030 0.000 0.980 55 H CA -0.074 55.959 56.048 -0.024 0.000 1.152 55 H CB -0.184 29.566 29.762 -0.020 0.000 1.407 55 H HN -0.026 nan 8.280 nan 0.000 0.564 56 V N 1.903 121.830 119.914 0.021 0.000 3.051 56 V HA -0.020 4.099 4.120 -0.001 0.000 0.306 56 V C 0.449 176.534 176.094 -0.014 0.000 1.083 56 V CA -0.372 61.926 62.300 -0.003 0.000 1.104 56 V CB 1.117 32.919 31.823 -0.035 0.000 1.027 56 V HN 0.336 nan 8.190 nan 0.000 0.483 57 Q N 3.034 122.825 119.800 -0.016 0.000 2.349 57 Q HA 0.074 4.413 4.340 -0.001 0.000 0.287 57 Q C 0.071 176.043 176.000 -0.047 0.000 1.044 57 Q CA 0.391 56.181 55.803 -0.022 0.000 0.918 57 Q CB 0.430 29.155 28.738 -0.021 0.000 1.242 57 Q HN 0.738 nan 8.270 nan 0.000 0.405 58 E N 3.853 124.025 120.200 -0.047 0.000 2.299 58 E HA 0.107 4.456 4.350 -0.001 0.000 0.272 58 E C -2.224 174.341 176.600 -0.058 0.000 1.043 58 E CA -1.834 54.531 56.400 -0.059 0.000 0.895 58 E CB 0.587 30.290 29.700 0.005 0.000 1.011 58 E HN 0.240 nan 8.360 nan 0.000 0.432 59 P HA 0.014 nan 4.420 nan 0.000 0.265 59 P C -0.720 176.633 177.300 0.089 0.000 1.193 59 P CA 0.413 63.508 63.100 -0.008 0.000 0.765 59 P CB 0.404 32.084 31.700 -0.033 0.000 0.823 60 I N 3.126 123.703 120.570 0.011 0.000 2.325 60 I HA 0.121 4.291 4.170 -0.001 0.000 0.291 60 I C 0.001 176.146 176.117 0.047 0.000 1.019 60 I CA -0.702 60.605 61.300 0.012 0.000 1.302 60 I CB 1.024 38.990 38.000 -0.055 0.000 1.401 60 I HN 0.002 nan 8.210 nan 0.000 0.485 61 V N 7.785 127.729 119.914 0.051 0.000 2.461 61 V HA 0.180 4.299 4.120 -0.001 0.000 0.275 61 V C -0.103 176.006 176.094 0.024 0.000 1.047 61 V CA -0.410 61.909 62.300 0.031 0.000 0.955 61 V CB 1.424 33.239 31.823 -0.014 0.000 0.988 61 V HN 0.411 nan 8.190 nan 0.000 0.471 62 L N 8.955 130.193 121.223 0.025 0.000 2.433 62 L HA 0.574 4.914 4.340 -0.001 0.000 0.256 62 L C -2.613 174.268 176.870 0.017 0.000 1.063 62 L CA -1.831 53.024 54.840 0.025 0.000 0.922 62 L CB 1.567 43.645 42.059 0.032 0.000 1.238 62 L HN 0.377 nan 8.230 nan 0.000 0.466 63 P HA 0.222 nan 4.420 nan 0.000 0.263 63 P C -1.250 176.054 177.300 0.007 0.000 1.247 63 P CA 0.244 63.348 63.100 0.007 0.000 0.876 63 P CB 0.413 32.115 31.700 0.003 0.000 0.928 64 L N 3.121 124.348 121.223 0.006 0.000 2.472 64 L HA 0.588 4.927 4.340 -0.001 0.000 0.260 64 L C -1.373 175.496 176.870 -0.002 0.000 0.963 64 L CA -0.632 54.210 54.840 0.004 0.000 0.829 64 L CB 2.478 44.541 42.059 0.008 0.000 1.348 64 L HN -0.005 nan 8.230 nan 0.000 0.408 65 D N 4.197 124.593 120.400 -0.008 0.000 2.443 65 D HA 0.246 4.885 4.640 -0.001 0.000 0.221 65 D C 1.271 177.561 176.300 -0.016 0.000 1.097 65 D CA -0.367 53.623 54.000 -0.018 0.000 0.865 65 D CB 0.767 41.551 40.800 -0.026 0.000 1.034 65 D HN 0.632 nan 8.370 nan 0.000 0.511 66 I N 1.255 121.817 120.570 -0.014 0.000 3.241 66 I HA -0.094 4.075 4.170 -0.001 0.000 0.280 66 I C 1.384 177.494 176.117 -0.012 0.000 1.320 66 I CA 0.726 62.022 61.300 -0.008 0.000 1.413 66 I CB -0.682 37.318 38.000 -0.001 0.000 1.060 66 I HN 0.215 nan 8.210 nan 0.000 0.500 67 T N -3.083 111.454 114.554 -0.027 0.000 3.088 67 T HA -0.039 4.310 4.350 -0.001 0.000 0.259 67 T C 0.987 175.674 174.700 -0.021 0.000 1.122 67 T CA 0.262 62.342 62.100 -0.033 0.000 1.095 67 T CB -0.351 68.477 68.868 -0.066 0.000 0.930 67 T HN 0.343 nan 8.240 nan 0.000 0.508 68 D N 0.745 121.135 120.400 -0.016 0.000 2.741 68 D HA 0.230 4.870 4.640 -0.001 0.000 0.233 68 D C 1.066 177.366 176.300 -0.000 0.000 1.160 68 D CA -0.637 53.357 54.000 -0.009 0.000 1.003 68 D CB -0.615 40.179 40.800 -0.009 0.000 1.064 68 D HN 0.289 nan 8.370 nan 0.000 0.503 69 C N 0.307 119.610 119.300 0.006 0.000 2.385 69 C HA -0.197 4.262 4.460 -0.001 0.000 0.275 69 C C 2.553 177.550 174.990 0.011 0.000 1.199 69 C CA 1.138 60.165 59.018 0.015 0.000 1.782 69 C CB -1.054 26.706 27.740 0.033 0.000 2.068 69 C HN 0.543 nan 8.230 nan 0.000 0.471 70 T N -0.044 114.516 114.554 0.010 0.000 2.777 70 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 70 T C 1.905 176.609 174.700 0.007 0.000 1.040 70 T CA 1.622 63.727 62.100 0.009 0.000 1.141 70 T CB -0.231 68.642 68.868 0.008 0.000 0.868 70 T HN 0.665 nan 8.240 nan 0.000 0.444 71 K N 0.850 121.253 120.400 0.005 0.000 2.155 71 K HA 0.075 4.394 4.320 -0.001 0.000 0.203 71 K C 2.385 178.991 176.600 0.009 0.000 1.052 71 K CA 0.950 57.241 56.287 0.006 0.000 0.948 71 K CB -0.201 32.302 32.500 0.004 0.000 0.728 71 K HN 0.260 nan 8.250 nan 0.000 0.448 72 A N 1.210 124.034 122.820 0.007 0.000 1.873 72 A HA -0.199 4.121 4.320 -0.001 0.000 0.215 72 A C 1.806 179.395 177.584 0.008 0.000 1.186 72 A CA 1.969 54.011 52.037 0.007 0.000 0.616 72 A CB -0.794 18.208 19.000 0.003 0.000 0.823 72 A HN 0.554 nan 8.150 nan 0.000 0.442 73 D N -1.131 119.272 120.400 0.005 0.000 2.104 73 D HA -0.139 4.501 4.640 -0.001 0.000 0.194 73 D C 1.953 178.261 176.300 0.013 0.000 0.994 73 D CA 2.119 56.121 54.000 0.003 0.000 0.830 73 D CB -0.094 40.707 40.800 0.001 0.000 0.959 73 D HN 0.352 nan 8.370 nan 0.000 0.452 74 T N 0.371 114.934 114.554 0.014 0.000 2.652 74 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 74 T C 1.675 176.390 174.700 0.026 0.000 1.039 74 T CA 1.321 63.431 62.100 0.018 0.000 1.153 74 T CB -0.281 68.595 68.868 0.013 0.000 0.863 74 T HN 0.206 nan 8.240 nan 0.000 0.428 75 E N 0.876 121.092 120.200 0.027 0.000 2.031 75 E HA -0.054 4.296 4.350 -0.001 0.000 0.193 75 E C 2.347 178.978 176.600 0.053 0.000 0.994 75 E CA 0.896 57.319 56.400 0.037 0.000 0.800 75 E CB -0.527 29.193 29.700 0.033 0.000 0.752 75 E HN 0.507 nan 8.360 nan 0.000 0.447 76 I N 1.192 121.790 120.570 0.046 0.000 2.163 76 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 76 I C 2.444 178.612 176.117 0.084 0.000 1.085 76 I CA 1.352 62.687 61.300 0.057 0.000 1.347 76 I CB -0.286 37.731 38.000 0.027 0.000 1.044 76 I HN 0.056 nan 8.210 nan 0.000 0.408 77 K N 0.405 120.847 120.400 0.069 0.000 2.097 77 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 77 K C 1.678 178.336 176.600 0.098 0.000 1.049 77 K CA 1.401 57.747 56.287 0.098 0.000 0.933 77 K CB -0.198 32.340 32.500 0.064 0.000 0.717 77 K HN 0.331 nan 8.250 nan 0.000 0.442 78 D N 1.010 121.447 120.400 0.062 0.000 2.144 78 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 78 D C 1.891 178.215 176.300 0.039 0.000 0.978 78 D CA 0.976 54.996 54.000 0.033 0.000 0.833 78 D CB -0.086 40.728 40.800 0.023 0.000 0.961 78 D HN 0.194 nan 8.370 nan 0.000 0.470 79 I N 0.401 121.037 120.570 0.109 0.000 2.315 79 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 79 I C 2.391 178.640 176.117 0.221 0.000 1.117 79 I CA 0.899 62.321 61.300 0.203 0.000 1.404 79 I CB -0.211 37.943 38.000 0.257 0.000 1.071 79 I HN 0.046 nan 8.210 nan 0.000 0.419 80 H N 1.178 120.297 119.070 0.082 0.000 2.357 80 H HA -0.154 4.401 4.556 -0.001 0.000 0.301 80 H C 2.210 177.553 175.328 0.025 0.000 1.082 80 H CA 1.609 57.697 56.048 0.067 0.000 1.342 80 H CB 0.037 29.824 29.762 0.042 0.000 1.389 80 H HN 0.178 nan 8.280 nan 0.000 0.511 81 Q N 0.625 120.361 119.800 -0.107 0.000 2.084 81 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 81 Q C 2.325 178.203 176.000 -0.202 0.000 0.978 81 Q CA 1.384 57.069 55.803 -0.196 0.000 0.844 81 Q CB -0.210 28.465 28.738 -0.104 0.000 0.898 81 Q HN 0.517 nan 8.270 nan 0.000 0.426 82 K N -0.469 119.799 120.400 -0.221 0.000 2.031 82 K HA -0.110 4.209 4.320 -0.001 0.000 0.205 82 K C 1.093 177.362 176.600 -0.552 0.000 1.049 82 K CA 1.056 57.073 56.287 -0.450 0.000 0.939 82 K CB 0.152 32.251 32.500 -0.669 0.000 0.717 82 K HN 0.144 nan 8.250 nan 0.000 0.438 83 Y N -0.557 119.747 120.300 0.007 0.000 2.467 83 Y HA 0.285 4.835 4.550 -0.001 0.000 0.250 83 Y C 0.876 176.797 175.900 0.034 0.000 1.155 83 Y CA 0.158 58.275 58.100 0.028 0.000 1.249 83 Y CB 1.151 39.644 38.460 0.054 0.000 1.146 83 Y HN 0.313 nan 8.280 nan 0.000 0.524 84 G N 0.831 109.687 108.800 0.094 0.000 2.512 84 G HA2 0.005 3.965 3.960 -0.001 0.000 0.210 84 G HA3 0.005 3.965 3.960 -0.001 0.000 0.210 84 G C -0.189 174.876 174.900 0.274 0.000 1.295 84 G CA -0.783 44.364 45.100 0.079 0.000 0.934 84 G HN 0.578 nan 8.290 nan 0.000 0.554 85 A N -0.967 122.000 122.820 0.244 0.000 2.584 85 A HA 0.461 4.780 4.320 -0.001 0.000 0.239 85 A C 0.684 178.390 177.584 0.202 0.000 1.043 85 A CA 0.971 53.164 52.037 0.260 0.000 0.756 85 A CB 0.135 19.234 19.000 0.165 0.000 0.963 85 A HN 1.892 nan 8.150 nan 0.000 0.511 86 V N 4.190 124.167 119.914 0.105 0.000 2.333 86 V HA 0.151 4.270 4.120 -0.001 0.000 0.274 86 V C 0.174 176.290 176.094 0.037 0.000 1.028 86 V CA -0.200 62.127 62.300 0.044 0.000 0.851 86 V CB 1.026 32.811 31.823 -0.064 0.000 1.000 86 V HN 0.981 nan 8.190 nan 0.000 0.456 87 D N 3.697 124.138 120.400 0.068 0.000 2.240 87 D HA 0.240 4.879 4.640 -0.001 0.000 0.206 87 D C 0.411 176.731 176.300 0.034 0.000 0.963 87 D CA 1.263 55.310 54.000 0.078 0.000 0.863 87 D CB 0.666 41.567 40.800 0.167 0.000 0.973 87 D HN 0.454 nan 8.370 nan 0.000 0.501 88 I N 0.295 120.849 120.570 -0.028 0.000 2.802 88 I HA 0.285 4.454 4.170 -0.001 0.000 0.298 88 I C -1.485 174.633 176.117 0.001 0.000 1.176 88 I CA -1.153 60.141 61.300 -0.009 0.000 1.025 88 I CB 3.107 41.037 38.000 -0.116 0.000 1.243 88 I HN -0.268 nan 8.210 nan 0.000 0.424 89 L N 6.573 127.825 121.223 0.049 0.000 2.406 89 L HA 0.681 5.021 4.340 -0.001 0.000 0.272 89 L C -1.451 175.485 176.870 0.110 0.000 0.980 89 L CA -0.402 54.462 54.840 0.041 0.000 0.831 89 L CB 1.844 43.909 42.059 0.010 0.000 1.253 89 L HN 0.321 nan 8.230 nan 0.000 0.406 90 V N 4.661 124.626 119.914 0.085 0.000 2.378 90 V HA 0.446 4.565 4.120 -0.001 0.000 0.288 90 V C -0.324 175.806 176.094 0.061 0.000 1.016 90 V CA -0.566 61.799 62.300 0.109 0.000 0.840 90 V CB 1.520 33.365 31.823 0.037 0.000 0.994 90 V HN 0.811 nan 8.190 nan 0.000 0.431 91 N N 3.564 122.307 118.700 0.071 0.000 2.558 91 N HA 0.549 5.288 4.740 -0.001 0.000 0.233 91 N C 0.446 175.981 175.510 0.041 0.000 1.038 91 N CA -0.068 53.011 53.050 0.047 0.000 0.934 91 N CB 1.398 39.913 38.487 0.047 0.000 1.175 91 N HN 0.837 nan 8.380 nan 0.000 0.512 92 A N 1.342 124.178 122.820 0.027 0.000 2.571 92 A HA 0.502 4.821 4.320 -0.001 0.000 0.274 92 A C 0.731 178.328 177.584 0.021 0.000 1.196 92 A CA -0.375 51.672 52.037 0.017 0.000 0.957 92 A CB 0.263 19.263 19.000 -0.001 0.000 1.150 92 A HN 0.599 nan 8.150 nan 0.000 0.539 93 A N 0.795 123.632 122.820 0.029 0.000 2.546 93 A HA 0.545 4.864 4.320 -0.001 0.000 0.243 93 A C 1.079 178.692 177.584 0.048 0.000 1.063 93 A CA 0.386 52.445 52.037 0.036 0.000 0.757 93 A CB -0.309 18.713 19.000 0.037 0.000 0.991 93 A HN 1.491 nan 8.150 nan 0.000 0.503 99 G N 1.304 110.061 108.800 -0.071 0.000 2.644 99 G HA2 0.493 4.453 3.960 -0.001 0.000 0.300 99 G HA3 0.493 4.453 3.960 -0.001 0.000 0.300 99 G C -0.318 174.622 174.900 0.066 0.000 1.395 99 G CA -0.828 44.331 45.100 0.098 0.000 0.964 99 G HN 0.434 nan 8.290 nan 0.000 0.511 100 S N 2.097 117.841 115.700 0.073 0.000 3.530 100 S HA 0.527 4.997 4.470 -0.001 0.000 0.279 100 S C -0.106 174.527 174.600 0.055 0.000 1.280 100 S CA -0.381 57.849 58.200 0.050 0.000 0.946 100 S CB -0.043 63.185 63.200 0.047 0.000 1.501 100 S HN 0.375 nan 8.310 nan 0.000 0.498 101 L N 1.240 122.494 121.223 0.051 0.000 2.415 101 L HA 0.477 4.817 4.340 -0.001 0.000 0.256 101 L C 1.317 178.208 176.870 0.036 0.000 1.010 101 L CA -0.481 54.387 54.840 0.047 0.000 0.826 101 L CB 1.732 43.827 42.059 0.059 0.000 1.405 101 L HN 0.484 nan 8.230 nan 0.000 0.410 102 S N -0.764 114.955 115.700 0.031 0.000 2.349 102 S HA 0.003 4.473 4.470 -0.001 0.000 0.216 102 S C 0.516 175.132 174.600 0.026 0.000 1.033 102 S CA 0.698 58.913 58.200 0.024 0.000 1.021 102 S CB -0.334 62.878 63.200 0.021 0.000 0.968 102 S HN 0.595 nan 8.310 nan 0.000 0.426 103 E N 2.894 123.113 120.200 0.031 0.000 2.217 103 E HA 0.244 4.593 4.350 -0.001 0.000 0.279 103 E C -1.899 174.729 176.600 0.047 0.000 1.068 103 E CA -2.096 54.324 56.400 0.034 0.000 0.882 103 E CB 0.984 30.705 29.700 0.034 0.000 1.039 103 E HN 0.259 nan 8.360 nan 0.000 0.418 104 P HA -0.121 nan 4.420 nan 0.000 0.218 104 P C 1.362 178.718 177.300 0.094 0.000 1.149 104 P CA 0.566 63.696 63.100 0.049 0.000 0.817 104 P CB 0.355 32.062 31.700 0.012 0.000 0.785 105 V N 0.337 120.303 119.914 0.088 0.000 2.594 105 V HA -0.217 3.902 4.120 -0.001 0.000 0.253 105 V C 1.782 177.967 176.094 0.152 0.000 1.069 105 V CA 1.950 64.333 62.300 0.139 0.000 1.082 105 V CB -1.056 30.823 31.823 0.094 0.000 0.680 105 V HN 0.165 nan 8.190 nan 0.000 0.469 106 D N -0.255 120.208 120.400 0.105 0.000 2.213 106 D HA -0.072 4.568 4.640 -0.001 0.000 0.205 106 D C 1.982 178.349 176.300 0.110 0.000 0.961 106 D CA 0.657 54.709 54.000 0.086 0.000 0.853 106 D CB -0.249 40.587 40.800 0.061 0.000 0.967 106 D HN 0.390 nan 8.370 nan 0.000 0.496 107 N N 0.570 119.349 118.700 0.132 0.000 2.188 107 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 107 N C 1.655 177.302 175.510 0.229 0.000 1.018 107 N CA 0.329 53.473 53.050 0.157 0.000 0.858 107 N CB -0.337 38.224 38.487 0.124 0.000 0.989 107 N HN 0.127 nan 8.380 nan 0.000 0.426 108 F N 2.798 122.774 119.950 0.043 0.000 2.146 108 F HA -0.008 4.518 4.527 -0.001 0.000 0.298 108 F C 2.297 178.122 175.800 0.041 0.000 1.096 108 F CA 1.077 59.100 58.000 0.038 0.000 1.275 108 F CB -0.239 38.773 39.000 0.019 0.000 1.008 108 F HN -0.102 nan 8.300 nan 0.000 0.480 109 R N 0.295 120.802 120.500 0.011 0.000 2.082 109 R HA -0.210 4.129 4.340 -0.001 0.000 0.234 109 R C 2.386 178.650 176.300 -0.060 0.000 1.136 109 R CA 1.871 57.909 56.100 -0.103 0.000 0.935 109 R CB -0.591 29.689 30.300 -0.032 0.000 0.842 109 R HN 0.234 nan 8.270 nan 0.000 0.430 110 K N 0.668 121.086 120.400 0.030 0.000 2.063 110 K HA -0.100 4.219 4.320 -0.001 0.000 0.208 110 K C 1.040 177.703 176.600 0.104 0.000 1.048 110 K CA 0.924 57.245 56.287 0.056 0.000 0.928 110 K CB -0.102 32.464 32.500 0.110 0.000 0.713 110 K HN 0.023 nan 8.250 nan 0.000 0.442 114 I N 1.303 121.850 120.570 -0.039 0.000 2.439 114 I HA -0.067 4.102 4.170 -0.001 0.000 0.251 114 I C 1.246 177.367 176.117 0.008 0.000 1.139 114 I CA 1.610 62.873 61.300 -0.062 0.000 1.438 114 I CB -0.265 37.623 38.000 -0.188 0.000 1.085 114 I HN 0.157 nan 8.210 nan 0.000 0.427 115 N N -0.678 118.051 118.700 0.049 0.000 2.482 115 N HA 0.006 4.745 4.740 -0.001 0.000 0.179 115 N C 1.527 177.061 175.510 0.040 0.000 1.039 115 N CA 0.440 53.526 53.050 0.061 0.000 0.884 115 N CB 0.411 38.951 38.487 0.087 0.000 1.113 115 N HN 0.007 nan 8.380 nan 0.000 0.440 116 V N 0.706 120.632 119.914 0.020 0.000 2.627 116 V HA 0.075 4.194 4.120 -0.001 0.000 0.239 116 V C 1.885 178.005 176.094 0.044 0.000 1.077 116 V CA 0.539 62.853 62.300 0.024 0.000 1.103 116 V CB -0.203 31.614 31.823 -0.010 0.000 0.802 116 V HN 0.153 nan 8.190 nan 0.000 0.482 117 I N 1.455 122.028 120.570 0.005 0.000 2.226 117 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 117 I C 2.744 178.917 176.117 0.094 0.000 1.100 117 I CA 2.061 63.373 61.300 0.020 0.000 1.374 117 I CB -1.629 36.351 38.000 -0.034 0.000 1.057 117 I HN 0.312 nan 8.210 nan 0.000 0.413 118 A N 0.434 123.284 122.820 0.050 0.000 1.858 118 A HA -0.284 4.035 4.320 -0.001 0.000 0.216 118 A C 2.315 179.936 177.584 0.062 0.000 1.190 118 A CA 2.049 54.113 52.037 0.044 0.000 0.617 118 A CB -0.779 18.227 19.000 0.010 0.000 0.827 118 A HN 0.433 nan 8.150 nan 0.000 0.443 119 Q N -1.210 118.630 119.800 0.065 0.000 2.112 119 Q HA -0.246 4.093 4.340 -0.001 0.000 0.206 119 Q C 1.832 177.878 176.000 0.076 0.000 0.987 119 Q CA 2.515 58.355 55.803 0.061 0.000 0.858 119 Q CB -0.740 28.036 28.738 0.063 0.000 0.905 119 Q HN 0.732 nan 8.270 nan 0.000 0.420 120 Y N -0.199 120.096 120.300 -0.008 0.000 2.165 120 Y HA -0.138 4.412 4.550 -0.001 0.000 0.286 120 Y C 1.960 177.854 175.900 -0.010 0.000 1.155 120 Y CA 2.175 60.269 58.100 -0.009 0.000 1.164 120 Y CB -0.773 37.679 38.460 -0.013 0.000 0.978 120 Y HN 0.194 nan 8.280 nan 0.000 0.513 121 G N 1.079 109.929 108.800 0.083 0.000 2.480 121 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 121 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 121 G C 1.568 176.418 174.900 -0.083 0.000 1.200 121 G CA 1.394 46.491 45.100 -0.005 0.000 0.782 121 G HN 0.393 nan 8.290 nan 0.000 0.554 122 I N 0.979 121.522 120.570 -0.044 0.000 2.151 122 I HA -0.141 4.029 4.170 -0.001 0.000 0.243 122 I C 2.911 178.977 176.117 -0.086 0.000 1.080 122 I CA 0.927 62.199 61.300 -0.047 0.000 1.339 122 I CB -1.297 36.692 38.000 -0.019 0.000 1.039 122 I HN 0.160 nan 8.210 nan 0.000 0.409 123 L N 0.380 121.536 121.223 -0.112 0.000 2.012 123 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 123 L C 2.702 179.450 176.870 -0.203 0.000 1.073 123 L CA 1.709 56.464 54.840 -0.142 0.000 0.748 123 L CB -0.599 41.374 42.059 -0.144 0.000 0.891 123 L HN 0.270 nan 8.230 nan 0.000 0.431 124 K N -0.539 119.663 120.400 -0.329 0.000 2.044 124 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 124 K C 1.987 178.482 176.600 -0.176 0.000 1.049 124 K CA 2.122 58.213 56.287 -0.326 0.000 0.927 124 K CB -0.081 32.151 32.500 -0.448 0.000 0.713 124 K HN 0.234 nan 8.250 nan 0.000 0.443 125 T N 0.447 114.921 114.554 -0.133 0.000 2.708 125 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 125 T C 1.852 176.499 174.700 -0.090 0.000 1.037 125 T CA 1.513 63.562 62.100 -0.086 0.000 1.146 125 T CB -0.128 68.707 68.868 -0.056 0.000 0.865 125 T HN 0.014 nan 8.240 nan 0.000 0.435 126 V N 2.265 122.123 119.914 -0.093 0.000 2.427 126 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 126 V C 2.998 179.027 176.094 -0.107 0.000 1.051 126 V CA 2.039 64.281 62.300 -0.097 0.000 1.048 126 V CB -1.349 30.429 31.823 -0.074 0.000 0.666 126 V HN 0.737 nan 8.190 nan 0.000 0.456 127 T N 0.090 114.580 114.554 -0.106 0.000 2.867 127 T HA -0.218 4.131 4.350 -0.001 0.000 0.268 127 T C 1.660 176.304 174.700 -0.093 0.000 1.057 127 T CA 1.512 63.552 62.100 -0.100 0.000 1.136 127 T CB -0.418 68.387 68.868 -0.105 0.000 0.874 127 T HN 0.786 nan 8.240 nan 0.000 0.466 128 E N 0.887 121.032 120.200 -0.091 0.000 2.274 128 E HA 0.063 4.413 4.350 -0.001 0.000 0.194 128 E C 1.056 177.613 176.600 -0.073 0.000 0.996 128 E CA 0.141 56.499 56.400 -0.070 0.000 0.840 128 E CB -0.463 29.203 29.700 -0.056 0.000 0.772 128 E HN 0.545 nan 8.360 nan 0.000 0.491 132 V N 2.559 122.460 119.914 -0.021 0.000 2.343 132 V HA -0.242 3.878 4.120 -0.001 0.000 0.247 132 V C 1.917 178.018 176.094 0.011 0.000 1.051 132 V CA 1.967 64.269 62.300 0.004 0.000 1.036 132 V CB -0.327 31.513 31.823 0.029 0.000 0.654 132 V HN 0.309 nan 8.190 nan 0.000 0.451 133 Q N -0.416 119.389 119.800 0.008 0.000 2.297 133 Q HA -0.072 4.268 4.340 -0.001 0.000 0.204 133 Q C 0.512 176.513 176.000 0.002 0.000 0.962 133 Q CA 0.360 56.174 55.803 0.019 0.000 0.879 133 Q CB 0.036 28.785 28.738 0.020 0.000 0.947 133 Q HN 0.380 nan 8.270 nan 0.000 0.462 134 K N 1.009 121.399 120.400 -0.017 0.000 3.117 134 K HA -0.175 4.145 4.320 -0.001 0.000 0.269 134 K C -0.768 175.813 176.600 -0.030 0.000 1.098 134 K CA 0.584 56.855 56.287 -0.027 0.000 0.785 134 K CB -2.107 30.382 32.500 -0.019 0.000 1.242 134 K HN 0.488 nan 8.250 nan 0.000 0.491 135 N N -0.979 117.702 118.700 -0.032 0.000 3.171 135 N HA 0.481 5.220 4.740 -0.001 0.000 0.239 135 N C -0.899 174.594 175.510 -0.028 0.000 1.275 135 N CA 0.490 53.523 53.050 -0.029 0.000 0.920 135 N CB 1.967 40.455 38.487 0.002 0.000 1.554 135 N HN 0.262 nan 8.380 nan 0.000 0.504 136 G N 0.704 109.485 108.800 -0.031 0.000 2.350 136 G HA2 0.278 4.237 3.960 -0.001 0.000 0.304 136 G HA3 0.278 4.237 3.960 -0.001 0.000 0.304 136 G C -2.841 172.042 174.900 -0.029 0.000 1.421 136 G CA -0.707 44.388 45.100 -0.010 0.000 0.934 136 G HN 0.427 nan 8.290 nan 0.000 0.632 137 Y N 0.299 120.522 120.300 -0.127 0.000 2.361 137 Y HA 0.697 5.247 4.550 -0.001 0.000 0.328 137 Y C -0.240 175.427 175.900 -0.388 0.000 1.044 137 Y CA -1.474 56.458 58.100 -0.281 0.000 1.085 137 Y CB 1.427 39.729 38.460 -0.263 0.000 1.194 137 Y HN 0.580 nan 8.280 nan 0.000 0.438 138 I N 6.464 126.991 120.570 -0.070 0.000 2.354 138 I HA 0.338 4.508 4.170 -0.001 0.000 0.292 138 I C -1.176 174.777 176.117 -0.273 0.000 0.989 138 I CA -0.564 60.666 61.300 -0.117 0.000 1.188 138 I CB 0.915 38.880 38.000 -0.059 0.000 1.342 138 I HN 0.388 nan 8.210 nan 0.000 0.457 139 F N 4.045 124.045 119.950 0.084 0.000 2.482 139 F HA 0.415 4.942 4.527 -0.001 0.000 0.331 139 F C -0.083 175.730 175.800 0.023 0.000 1.115 139 F CA -0.690 57.331 58.000 0.034 0.000 0.955 139 F CB 1.388 40.349 39.000 -0.064 0.000 1.136 139 F HN 0.384 nan 8.300 nan 0.000 0.452 140 N N 1.372 120.190 118.700 0.196 0.000 2.342 140 N HA 0.599 5.338 4.740 -0.001 0.000 0.293 140 N C -1.523 174.051 175.510 0.105 0.000 1.026 140 N CA -0.698 52.422 53.050 0.117 0.000 0.857 140 N CB 2.431 40.963 38.487 0.075 0.000 1.256 140 N HN 0.226 nan 8.380 nan 0.000 0.484 141 V N 1.977 121.933 119.914 0.070 0.000 2.294 141 V HA 0.550 4.669 4.120 -0.001 0.000 0.272 141 V C 0.367 176.482 176.094 0.035 0.000 1.027 141 V CA -0.527 61.799 62.300 0.043 0.000 0.823 141 V CB 0.271 32.100 31.823 0.010 0.000 1.030 141 V HN 0.843 nan 8.190 nan 0.000 0.457 142 A N 4.205 127.050 122.820 0.042 0.000 2.267 142 A HA 0.851 5.170 4.320 -0.001 0.000 0.271 142 A C 0.371 177.971 177.584 0.027 0.000 1.131 142 A CA -0.004 52.053 52.037 0.033 0.000 0.818 142 A CB 1.205 20.223 19.000 0.030 0.000 1.118 142 A HN 0.743 nan 8.150 nan 0.000 0.501 152 D N 0.534 120.908 120.400 -0.043 0.000 2.264 152 D HA 0.232 4.872 4.640 -0.001 0.000 0.208 152 D C 1.759 178.007 176.300 -0.086 0.000 0.966 152 D CA 2.450 56.421 54.000 -0.048 0.000 0.864 152 D CB 0.152 40.946 40.800 -0.010 0.000 0.933 152 D HN 1.438 nan 8.370 nan 0.000 0.499 153 G N -1.595 107.150 108.800 -0.092 0.000 2.141 153 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.242 153 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.242 153 G C 1.078 175.871 174.900 -0.179 0.000 0.982 153 G CA 0.321 45.348 45.100 -0.123 0.000 0.662 153 G HN 0.946 nan 8.290 nan 0.000 0.527 154 G N -0.859 107.848 108.800 -0.155 0.000 2.176 154 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.232 154 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.232 154 G C 1.307 176.065 174.900 -0.235 0.000 0.986 154 G CA 0.680 45.670 45.100 -0.184 0.000 0.643 154 G HN 1.090 nan 8.290 nan 0.000 0.522 155 I N -0.542 119.867 120.570 -0.268 0.000 2.226 155 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 155 I C 2.302 178.452 176.117 0.055 0.000 1.100 155 I CA 2.006 63.160 61.300 -0.242 0.000 1.374 155 I CB -0.370 37.536 38.000 -0.157 0.000 1.057 155 I HN 0.344 nan 8.210 nan 0.000 0.413 156 Y N 1.810 122.088 120.300 -0.036 0.000 2.109 156 Y HA -0.145 4.405 4.550 -0.001 0.000 0.285 156 Y C 2.529 178.437 175.900 0.015 0.000 1.131 156 Y CA 1.671 59.775 58.100 0.007 0.000 1.121 156 Y CB -0.969 37.482 38.460 -0.016 0.000 0.987 156 Y HN 0.073 nan 8.280 nan 0.000 0.495 157 G N -1.101 107.695 108.800 -0.008 0.000 2.469 157 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.219 157 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.219 157 G C 1.949 176.685 174.900 -0.273 0.000 1.150 157 G CA 1.312 46.309 45.100 -0.172 0.000 0.763 157 G HN 0.478 nan 8.290 nan 0.000 0.561 158 S N -0.218 115.387 115.700 -0.160 0.000 2.356 158 S HA -0.116 4.353 4.470 -0.001 0.000 0.223 158 S C 2.537 177.172 174.600 0.059 0.000 1.032 158 S CA 2.180 60.357 58.200 -0.039 0.000 1.005 158 S CB -0.571 62.705 63.200 0.126 0.000 0.867 158 S HN 0.402 nan 8.310 nan 0.000 0.449 159 T N 1.606 116.195 114.554 0.058 0.000 2.821 159 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 159 T C 1.846 176.530 174.700 -0.028 0.000 1.046 159 T CA 1.397 63.512 62.100 0.025 0.000 1.139 159 T CB -0.231 68.648 68.868 0.019 0.000 0.871 159 T HN 0.433 nan 8.240 nan 0.000 0.454 160 K N 0.332 120.660 120.400 -0.119 0.000 2.002 160 K HA -0.024 4.295 4.320 -0.001 0.000 0.209 160 K C 2.001 178.704 176.600 0.171 0.000 1.048 160 K CA 1.334 57.589 56.287 -0.053 0.000 0.930 160 K CB -0.286 32.131 32.500 -0.139 0.000 0.714 160 K HN 0.372 nan 8.250 nan 0.000 0.438 161 F N 0.665 120.569 119.950 -0.077 0.000 2.171 161 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 161 F C 2.475 178.263 175.800 -0.020 0.000 1.090 161 F CA 0.380 58.359 58.000 -0.034 0.000 1.293 161 F CB -0.198 38.792 39.000 -0.016 0.000 1.013 161 F HN 0.188 nan 8.300 nan 0.000 0.486 162 A N 0.579 123.509 122.820 0.184 0.000 1.917 162 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 162 A C 2.140 179.763 177.584 0.065 0.000 1.182 162 A CA 1.586 53.681 52.037 0.096 0.000 0.633 162 A CB -1.066 17.967 19.000 0.056 0.000 0.819 162 A HN 0.414 nan 8.150 nan 0.000 0.448 163 L N -0.868 120.388 121.223 0.054 0.000 2.056 163 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 163 L C 2.553 179.434 176.870 0.019 0.000 1.078 163 L CA 0.969 55.831 54.840 0.036 0.000 0.749 163 L CB -0.454 41.619 42.059 0.024 0.000 0.901 163 L HN 0.374 nan 8.230 nan 0.000 0.433 164 L N -0.606 120.613 121.223 -0.007 0.000 2.083 164 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 164 L C 2.634 179.483 176.870 -0.036 0.000 1.083 164 L CA 1.319 56.124 54.840 -0.058 0.000 0.752 164 L CB -1.144 40.815 42.059 -0.166 0.000 0.899 164 L HN 0.341 nan 8.230 nan 0.000 0.433 165 G N -0.001 108.799 108.800 0.001 0.000 2.422 165 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 165 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 165 G C 1.563 176.483 174.900 0.033 0.000 1.146 165 G CA 0.438 45.550 45.100 0.020 0.000 0.769 165 G HN 0.167 nan 8.290 nan 0.000 0.547 166 L N 1.323 122.572 121.223 0.044 0.000 2.027 166 L HA 0.197 4.537 4.340 -0.001 0.000 0.206 166 L C 3.119 180.020 176.870 0.052 0.000 1.074 166 L CA 2.039 56.917 54.840 0.064 0.000 0.745 166 L CB -0.861 41.248 42.059 0.083 0.000 0.898 166 L HN 0.235 nan 8.230 nan 0.000 0.433 167 A N -0.876 121.965 122.820 0.034 0.000 1.883 167 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 167 A C 2.307 179.918 177.584 0.045 0.000 1.186 167 A CA 1.933 53.988 52.037 0.031 0.000 0.624 167 A CB -0.820 18.184 19.000 0.007 0.000 0.822 167 A HN 0.562 nan 8.150 nan 0.000 0.444 168 E N 0.188 120.397 120.200 0.015 0.000 2.085 168 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 168 E C 2.247 178.907 176.600 0.099 0.000 0.994 168 E CA 1.858 58.274 56.400 0.026 0.000 0.801 168 E CB -0.112 29.578 29.700 -0.017 0.000 0.743 168 E HN 0.783 nan 8.360 nan 0.000 0.453 169 S N 0.045 115.787 115.700 0.070 0.000 2.387 169 S HA -0.088 4.382 4.470 -0.001 0.000 0.226 169 S C 2.032 176.670 174.600 0.063 0.000 1.026 169 S CA 0.681 58.921 58.200 0.067 0.000 0.972 169 S CB -0.397 62.834 63.200 0.052 0.000 0.814 169 S HN 0.265 nan 8.310 nan 0.000 0.477 170 L N -0.258 121.002 121.223 0.063 0.000 2.201 170 L HA 0.001 4.341 4.340 -0.001 0.000 0.212 170 L C 2.568 179.462 176.870 0.040 0.000 1.105 170 L CA 1.333 56.193 54.840 0.032 0.000 0.775 170 L CB -0.648 41.422 42.059 0.017 0.000 0.913 170 L HN 0.320 nan 8.230 nan 0.000 0.440 171 Y N 1.375 121.646 120.300 -0.047 0.000 2.097 171 Y HA -0.290 4.259 4.550 -0.001 0.000 0.282 171 Y C 2.713 178.577 175.900 -0.059 0.000 1.152 171 Y CA 1.699 59.763 58.100 -0.061 0.000 1.136 171 Y CB -0.152 38.280 38.460 -0.046 0.000 0.975 171 Y HN -0.031 nan 8.280 nan 0.000 0.498 172 R N 0.083 120.572 120.500 -0.018 0.000 2.073 172 R HA -0.105 4.234 4.340 -0.001 0.000 0.229 172 R C 2.310 178.542 176.300 -0.114 0.000 1.120 172 R CA 1.609 57.641 56.100 -0.112 0.000 0.967 172 R CB -0.353 29.955 30.300 0.013 0.000 0.862 172 R HN 0.436 nan 8.270 nan 0.000 0.436 173 E N 0.584 120.749 120.200 -0.059 0.000 2.077 173 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 173 E C 1.850 178.398 176.600 -0.086 0.000 0.989 173 E CA 1.103 57.470 56.400 -0.056 0.000 0.800 173 E CB 0.044 29.729 29.700 -0.026 0.000 0.746 173 E HN 0.291 nan 8.360 nan 0.000 0.452 174 L N -0.135 121.022 121.223 -0.109 0.000 2.307 174 L HA 0.056 4.395 4.340 -0.001 0.000 0.211 174 L C 2.504 179.270 176.870 -0.172 0.000 1.099 174 L CA 0.322 55.086 54.840 -0.128 0.000 0.816 174 L CB -0.359 41.627 42.059 -0.122 0.000 0.952 174 L HN 0.104 nan 8.230 nan 0.000 0.455 175 A N 1.806 124.481 122.820 -0.242 0.000 1.896 175 A HA -0.189 4.131 4.320 -0.001 0.000 0.220 175 A C 0.079 177.551 177.584 -0.187 0.000 1.206 175 A CA 2.251 54.121 52.037 -0.277 0.000 0.647 175 A CB -2.037 16.730 19.000 -0.388 0.000 0.828 175 A HN 0.335 nan 8.150 nan 0.000 0.455 176 P HA -0.034 nan 4.420 nan 0.000 0.234 176 P C 0.781 178.027 177.300 -0.089 0.000 1.167 176 P CA 0.759 63.795 63.100 -0.106 0.000 0.763 176 P CB -0.103 31.545 31.700 -0.087 0.000 0.835 177 L N -1.591 119.573 121.223 -0.098 0.000 2.667 177 L HA 0.323 4.662 4.340 -0.001 0.000 0.232 177 L C 1.449 178.269 176.870 -0.084 0.000 1.138 177 L CA 0.539 55.331 54.840 -0.080 0.000 0.921 177 L CB -0.643 41.371 42.059 -0.076 0.000 1.180 177 L HN 0.080 nan 8.230 nan 0.000 0.487 178 G N 1.219 109.958 108.800 -0.103 0.000 2.143 178 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.249 178 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.249 178 G C 0.092 174.912 174.900 -0.134 0.000 0.981 178 G CA -0.141 44.898 45.100 -0.103 0.000 0.665 178 G HN 0.309 nan 8.290 nan 0.000 0.528 179 I N 0.759 121.233 120.570 -0.160 0.000 2.354 179 I HA 0.495 4.665 4.170 -0.001 0.000 0.292 179 I C 0.705 176.649 176.117 -0.288 0.000 0.989 179 I CA -0.832 60.350 61.300 -0.196 0.000 1.188 179 I CB 1.360 39.272 38.000 -0.147 0.000 1.342 179 I HN -0.008 nan 8.210 nan 0.000 0.457 180 R N 4.626 124.854 120.500 -0.454 0.000 2.540 180 R HA 0.800 5.139 4.340 -0.001 0.000 0.287 180 R C -1.225 174.762 176.300 -0.520 0.000 0.980 180 R CA -0.850 54.869 56.100 -0.635 0.000 0.966 180 R CB 2.359 31.974 30.300 -1.141 0.000 1.106 180 R HN 0.324 nan 8.270 nan 0.000 0.480 181 V N 1.385 121.176 119.914 -0.204 0.000 2.638 181 V HA 0.445 4.565 4.120 -0.001 0.000 0.306 181 V C -0.572 175.617 176.094 0.159 0.000 1.052 181 V CA -0.645 61.665 62.300 0.015 0.000 0.885 181 V CB 2.280 34.163 31.823 0.100 0.000 0.999 181 V HN 0.798 nan 8.190 nan 0.000 0.424 182 T N 2.452 117.096 114.554 0.151 0.000 2.971 182 T HA 0.454 4.804 4.350 -0.001 0.000 0.304 182 T C -0.437 174.361 174.700 0.163 0.000 1.038 182 T CA -0.429 61.782 62.100 0.186 0.000 1.007 182 T CB 1.785 70.859 68.868 0.344 0.000 1.055 182 T HN 0.640 nan 8.240 nan 0.000 0.451 183 T N 4.072 118.683 114.554 0.095 0.000 2.771 183 T HA 0.571 4.921 4.350 -0.001 0.000 0.281 183 T C -0.167 174.607 174.700 0.123 0.000 0.982 183 T CA -0.593 61.562 62.100 0.091 0.000 0.978 183 T CB 0.404 69.285 68.868 0.021 0.000 0.930 183 T HN 0.323 nan 8.240 nan 0.000 0.447 184 L N 2.707 124.032 121.223 0.170 0.000 2.295 184 L HA 0.516 4.855 4.340 -0.001 0.000 0.285 184 L C -0.382 176.608 176.870 0.200 0.000 1.035 184 L CA -0.827 54.170 54.840 0.260 0.000 0.806 184 L CB 1.091 43.319 42.059 0.280 0.000 1.214 184 L HN 0.687 nan 8.230 nan 0.000 0.426 185 C N 3.909 123.361 119.300 0.253 0.000 2.409 185 C HA 0.428 4.888 4.460 -0.001 0.000 0.297 185 C C -2.090 173.050 174.990 0.250 0.000 1.083 185 C CA -1.400 57.719 59.018 0.168 0.000 1.515 185 C CB 0.180 27.969 27.740 0.082 0.000 1.869 185 C HN 0.495 nan 8.230 nan 0.000 0.413 186 P HA 0.424 nan 4.420 nan 0.000 0.287 186 P C 0.206 177.542 177.300 0.060 0.000 1.279 186 P CA 0.313 63.490 63.100 0.129 0.000 0.867 186 P CB 1.797 33.441 31.700 -0.094 0.000 1.127 187 G N 0.234 109.078 108.800 0.073 0.000 2.624 187 G HA2 0.154 4.113 3.960 -0.001 0.000 0.217 187 G HA3 0.154 4.113 3.960 -0.001 0.000 0.217 187 G C -0.938 173.977 174.900 0.026 0.000 1.506 187 G CA -0.738 44.387 45.100 0.041 0.000 1.072 187 G HN 0.420 nan 8.290 nan 0.000 0.568 188 W N -0.440 120.850 121.300 -0.016 0.000 2.264 188 W HA 0.415 5.074 4.660 -0.000 0.000 0.331 188 W C -0.030 176.468 176.519 -0.035 0.000 1.364 188 W CA -0.123 57.222 57.345 0.001 0.000 1.253 188 W CB 0.553 30.035 29.460 0.037 0.000 1.215 188 W HN 0.048 nan 8.180 nan 0.000 0.561 189 V N 3.711 123.754 119.914 0.215 0.000 2.628 189 V HA 0.121 4.240 4.120 -0.001 0.000 0.306 189 V C -0.015 176.156 176.094 0.128 0.000 1.045 189 V CA -1.339 61.017 62.300 0.093 0.000 0.905 189 V CB 1.749 33.570 31.823 -0.003 0.000 0.997 189 V HN 0.406 nan 8.190 nan 0.000 0.436 190 N N 3.677 122.419 118.700 0.070 0.000 2.549 190 N HA 0.245 4.985 4.740 -0.001 0.000 0.267 190 N C -0.124 175.414 175.510 0.046 0.000 1.182 190 N CA 0.300 53.388 53.050 0.064 0.000 1.019 190 N CB 0.038 38.544 38.487 0.032 0.000 1.380 190 N HN 1.023 nan 8.380 nan 0.000 0.505 191 T N -0.690 113.904 114.554 0.068 0.000 2.696 191 T HA 0.392 4.741 4.350 -0.001 0.000 0.291 191 T C -0.382 174.354 174.700 0.061 0.000 1.095 191 T CA -0.992 61.136 62.100 0.048 0.000 1.026 191 T CB 0.640 69.530 68.868 0.037 0.000 1.390 191 T HN 0.248 nan 8.240 nan 0.000 0.513 195 K N 1.161 121.639 120.400 0.130 0.000 2.057 195 K HA -0.032 4.287 4.320 -0.001 0.000 0.207 195 K C 1.887 178.534 176.600 0.079 0.000 1.049 195 K CA 1.831 58.163 56.287 0.074 0.000 0.931 195 K CB -0.181 32.346 32.500 0.046 0.000 0.714 195 K HN 0.486 nan 8.250 nan 0.000 0.440 196 K N -0.095 120.357 120.400 0.086 0.000 2.152 196 K HA -0.085 4.235 4.320 -0.001 0.000 0.206 196 K C 1.390 178.046 176.600 0.093 0.000 1.048 196 K CA 1.393 57.724 56.287 0.074 0.000 0.933 196 K CB -0.048 32.492 32.500 0.067 0.000 0.721 196 K HN 0.172 nan 8.250 nan 0.000 0.447 197 A N 0.251 123.163 122.820 0.153 0.000 2.278 197 A HA 0.222 4.541 4.320 -0.001 0.000 0.212 197 A C 0.903 178.623 177.584 0.227 0.000 1.213 197 A CA 0.562 52.718 52.037 0.198 0.000 0.840 197 A CB -0.299 18.856 19.000 0.258 0.000 0.866 197 A HN 0.456 nan 8.150 nan 0.000 0.489 198 G N 0.270 109.148 108.800 0.129 0.000 2.314 198 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.292 198 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.292 198 G C 0.356 175.216 174.900 -0.068 0.000 1.059 198 G CA 0.606 45.727 45.100 0.035 0.000 0.982 198 G HN 1.021 nan 8.290 nan 0.000 0.505 199 T N 0.686 115.136 114.554 -0.173 0.000 2.934 199 T HA 0.385 4.734 4.350 -0.001 0.000 0.306 199 T C 0.252 174.611 174.700 -0.568 0.000 1.042 199 T CA -0.129 61.530 62.100 -0.736 0.000 1.145 199 T CB 0.850 69.266 68.868 -0.753 0.000 0.982 199 T HN 0.240 nan 8.240 nan 0.000 0.544 200 P HA 0.182 nan 4.420 nan 0.000 0.255 200 P C -0.296 176.574 177.300 -0.716 0.000 1.248 200 P CA 0.002 62.692 63.100 -0.683 0.000 0.807 200 P CB 0.120 31.373 31.700 -0.746 0.000 1.150 201 F N 1.010 120.723 119.950 -0.394 0.000 2.399 201 F HA 0.354 4.880 4.527 -0.001 0.000 0.328 201 F C 1.400 177.088 175.800 -0.187 0.000 1.084 201 F CA -0.971 56.864 58.000 -0.274 0.000 1.053 201 F CB 0.736 39.547 39.000 -0.315 0.000 1.209 201 F HN -0.420 nan 8.300 nan 0.000 0.502 202 K N 1.071 121.525 120.400 0.090 0.000 2.258 202 K HA 0.030 4.349 4.320 -0.001 0.000 0.264 202 K C 0.257 176.878 176.600 0.035 0.000 1.007 202 K CA -0.389 55.917 56.287 0.031 0.000 0.941 202 K CB 0.541 33.056 32.500 0.027 0.000 0.966 202 K HN 0.522 nan 8.250 nan 0.000 0.480 203 D N 2.013 122.422 120.400 0.016 0.000 2.106 203 D HA -0.216 4.423 4.640 -0.001 0.000 0.191 203 D C 1.713 178.020 176.300 0.012 0.000 0.997 203 D CA 1.567 55.576 54.000 0.016 0.000 0.834 203 D CB 0.013 40.819 40.800 0.010 0.000 0.956 203 D HN 0.649 nan 8.370 nan 0.000 0.448 204 E N 1.452 121.656 120.200 0.007 0.000 2.338 204 E HA -0.117 4.233 4.350 -0.001 0.000 0.197 204 E C 0.532 177.127 176.600 -0.008 0.000 1.007 204 E CA 0.521 56.922 56.400 0.000 0.000 0.849 204 E CB -0.288 29.413 29.700 0.001 0.000 0.774 204 E HN 0.405 nan 8.360 nan 0.000 0.506 208 Q N 5.370 125.142 119.800 -0.047 0.000 2.260 208 Q HA 0.353 4.692 4.340 -0.001 0.000 0.242 208 Q C -1.929 174.018 176.000 -0.087 0.000 0.932 208 Q CA -1.940 53.835 55.803 -0.047 0.000 0.891 208 Q CB 1.057 29.776 28.738 -0.032 0.000 1.222 208 Q HN 0.270 nan 8.270 nan 0.000 0.453 209 P HA -0.154 nan 4.420 nan 0.000 0.215 209 P C 0.408 177.643 177.300 -0.109 0.000 1.153 209 P CA 1.197 64.241 63.100 -0.093 0.000 0.853 209 P CB 0.359 32.025 31.700 -0.058 0.000 0.788 210 D N -0.999 119.354 120.400 -0.078 0.000 2.221 210 D HA -0.161 4.478 4.640 -0.001 0.000 0.204 210 D C 1.508 177.759 176.300 -0.082 0.000 0.982 210 D CA 1.001 54.959 54.000 -0.071 0.000 0.857 210 D CB -0.624 40.150 40.800 -0.044 0.000 0.934 210 D HN 0.167 nan 8.370 nan 0.000 0.475 211 D N -0.324 120.016 120.400 -0.099 0.000 2.117 211 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 211 D C 2.301 178.503 176.300 -0.165 0.000 0.987 211 D CA 0.475 54.421 54.000 -0.091 0.000 0.829 211 D CB -0.153 40.592 40.800 -0.092 0.000 0.961 211 D HN 0.288 nan 8.370 nan 0.000 0.460 212 L N 0.263 121.305 121.223 -0.301 0.000 2.027 212 L HA -0.143 4.196 4.340 -0.001 0.000 0.206 212 L C 2.490 179.239 176.870 -0.203 0.000 1.074 212 L CA 0.450 55.090 54.840 -0.334 0.000 0.745 212 L CB -0.401 41.449 42.059 -0.348 0.000 0.898 212 L HN 0.069 nan 8.230 nan 0.000 0.433 213 L N 0.285 121.404 121.223 -0.173 0.000 2.012 213 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 213 L C 1.937 178.727 176.870 -0.133 0.000 1.073 213 L CA 2.049 56.793 54.840 -0.159 0.000 0.748 213 L CB -0.843 41.147 42.059 -0.114 0.000 0.891 213 L HN 0.240 nan 8.230 nan 0.000 0.431 214 N N -1.735 116.914 118.700 -0.084 0.000 2.244 214 N HA -0.156 4.584 4.740 -0.001 0.000 0.183 214 N C 1.453 176.944 175.510 -0.031 0.000 1.016 214 N CA 1.425 54.447 53.050 -0.046 0.000 0.866 214 N CB -0.091 38.385 38.487 -0.018 0.000 0.980 214 N HN 0.410 nan 8.380 nan 0.000 0.430 215 T N 0.896 115.443 114.554 -0.012 0.000 2.857 215 T HA 0.021 4.370 4.350 -0.001 0.000 0.266 215 T C 1.904 176.571 174.700 -0.056 0.000 1.048 215 T CA 0.598 62.727 62.100 0.047 0.000 1.139 215 T CB -0.071 68.936 68.868 0.233 0.000 0.874 215 T HN 0.168 nan 8.240 nan 0.000 0.455 216 I N 0.679 121.119 120.570 -0.217 0.000 2.226 216 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 216 I C 2.757 178.674 176.117 -0.332 0.000 1.100 216 I CA 1.298 62.279 61.300 -0.532 0.000 1.374 216 I CB -0.223 37.282 38.000 -0.825 0.000 1.057 216 I HN 0.119 nan 8.210 nan 0.000 0.413 217 R N -0.399 119.993 120.500 -0.179 0.000 2.081 217 R HA -0.215 4.125 4.340 -0.001 0.000 0.235 217 R C 2.503 178.797 176.300 -0.011 0.000 1.131 217 R CA 1.750 57.810 56.100 -0.067 0.000 0.960 217 R CB -0.758 29.521 30.300 -0.036 0.000 0.856 217 R HN 0.503 nan 8.270 nan 0.000 0.436 218 C N 0.789 120.086 119.300 -0.005 0.000 2.446 218 C HA -0.020 4.439 4.460 -0.001 0.000 0.277 218 C C 2.451 177.485 174.990 0.073 0.000 1.275 218 C CA 0.597 59.637 59.018 0.036 0.000 1.727 218 C CB -0.952 26.812 27.740 0.040 0.000 2.010 218 C HN 0.438 nan 8.230 nan 0.000 0.486 219 L N 0.508 121.778 121.223 0.078 0.000 2.046 219 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 219 L C 2.623 179.635 176.870 0.236 0.000 1.077 219 L CA 1.421 56.368 54.840 0.179 0.000 0.747 219 L CB -0.670 41.518 42.059 0.215 0.000 0.896 219 L HN 0.373 nan 8.230 nan 0.000 0.432 220 L N -0.409 120.901 121.223 0.146 0.000 2.265 220 L HA -0.183 4.156 4.340 -0.001 0.000 0.215 220 L C 1.464 178.452 176.870 0.196 0.000 1.117 220 L CA 1.272 56.240 54.840 0.214 0.000 0.782 220 L CB -0.475 41.683 42.059 0.165 0.000 0.914 220 L HN 0.384 nan 8.230 nan 0.000 0.441 221 N N -1.230 117.555 118.700 0.141 0.000 2.280 221 N HA 0.172 4.911 4.740 -0.001 0.000 0.192 221 N C 0.269 175.843 175.510 0.106 0.000 1.109 221 N CA -0.309 52.807 53.050 0.110 0.000 0.855 221 N CB 0.478 39.010 38.487 0.075 0.000 0.974 221 N HN 0.146 nan 8.380 nan 0.000 0.482 222 L N 1.053 122.356 121.223 0.133 0.000 2.476 222 L HA 0.101 4.441 4.340 -0.001 0.000 0.264 222 L C 0.853 177.783 176.870 0.100 0.000 1.224 222 L CA -0.423 54.485 54.840 0.114 0.000 0.821 222 L CB 0.357 42.501 42.059 0.141 0.000 1.101 222 L HN 0.185 nan 8.230 nan 0.000 0.488 223 S N -0.390 115.352 115.700 0.071 0.000 2.572 223 S HA -0.012 4.457 4.470 -0.001 0.000 0.279 223 S C 0.787 175.416 174.600 0.049 0.000 1.341 223 S CA -0.575 57.657 58.200 0.053 0.000 1.043 223 S CB 1.299 64.520 63.200 0.036 0.000 0.887 223 S HN 0.645 nan 8.310 nan 0.000 0.516 224 E N 2.264 122.486 120.200 0.036 0.000 2.187 224 E HA -0.222 4.127 4.350 -0.001 0.000 0.199 224 E C 0.979 177.568 176.600 -0.019 0.000 1.004 224 E CA 1.908 58.315 56.400 0.012 0.000 0.813 224 E CB -0.436 29.267 29.700 0.005 0.000 0.736 224 E HN 0.816 nan 8.360 nan 0.000 0.468 225 N N -1.125 117.568 118.700 -0.012 0.000 2.398 225 N HA 0.056 4.795 4.740 -0.001 0.000 0.188 225 N C -1.027 174.471 175.510 -0.020 0.000 1.122 225 N CA 0.028 53.061 53.050 -0.028 0.000 0.866 225 N CB 0.765 39.239 38.487 -0.022 0.000 0.970 225 N HN -0.071 nan 8.380 nan 0.000 0.462 226 V N 1.338 121.254 119.914 0.005 0.000 2.408 226 V HA 0.192 4.312 4.120 -0.001 0.000 0.267 226 V C -0.123 175.993 176.094 0.035 0.000 1.047 226 V CA -0.642 61.676 62.300 0.030 0.000 0.937 226 V CB 0.435 32.293 31.823 0.058 0.000 0.999 226 V HN 0.197 nan 8.190 nan 0.000 0.472 227 C N 6.731 126.061 119.300 0.050 0.000 2.379 227 C HA 0.665 5.124 4.460 -0.001 0.000 0.323 227 C C 0.031 175.141 174.990 0.199 0.000 1.262 227 C CA -0.830 58.253 59.018 0.108 0.000 1.581 227 C CB 0.318 28.081 27.740 0.038 0.000 2.221 227 C HN 0.730 nan 8.230 nan 0.000 0.497 228 I N 3.142 123.846 120.570 0.224 0.000 2.476 228 I HA 0.231 4.401 4.170 -0.001 0.000 0.281 228 I C 1.048 177.199 176.117 0.058 0.000 1.040 228 I CA -0.251 61.126 61.300 0.129 0.000 1.094 228 I CB 1.302 39.374 38.000 0.120 0.000 1.219 228 I HN 0.769 nan 8.210 nan 0.000 0.450 229 K N 3.874 124.138 120.400 -0.226 0.000 2.026 229 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 229 K C -0.191 176.266 176.600 -0.239 0.000 1.048 229 K CA 1.727 57.653 56.287 -0.601 0.000 0.929 229 K CB 0.266 32.162 32.500 -1.006 0.000 0.713 229 K HN 0.854 nan 8.250 nan 0.000 0.439 230 D N -2.023 118.289 120.400 -0.148 0.000 2.623 230 D HA 0.327 4.966 4.640 -0.001 0.000 0.241 230 D C -1.050 175.209 176.300 -0.068 0.000 1.241 230 D CA -0.664 53.292 54.000 -0.073 0.000 0.788 230 D CB 1.105 41.846 40.800 -0.098 0.000 1.413 230 D HN -0.018 nan 8.370 nan 0.000 0.429 231 I N 0.977 121.514 120.570 -0.054 0.000 2.478 231 I HA 0.378 4.547 4.170 -0.001 0.000 0.287 231 I C -0.864 175.112 176.117 -0.234 0.000 1.042 231 I CA -1.273 59.914 61.300 -0.189 0.000 1.067 231 I CB 2.154 39.997 38.000 -0.262 0.000 1.233 231 I HN 0.285 nan 8.210 nan 0.000 0.431 232 V N 6.669 126.423 119.914 -0.268 0.000 2.383 232 V HA 0.367 4.487 4.120 -0.001 0.000 0.275 232 V C -0.485 175.452 176.094 -0.261 0.000 1.036 232 V CA -0.352 61.856 62.300 -0.152 0.000 0.889 232 V CB 1.029 32.804 31.823 -0.080 0.000 0.985 232 V HN 0.361 nan 8.190 nan 0.000 0.459 233 F N 3.257 123.202 119.950 -0.008 0.000 2.411 233 F HA 0.553 5.080 4.527 -0.001 0.000 0.352 233 F C 0.670 176.466 175.800 -0.007 0.000 1.123 233 F CA -0.298 57.697 58.000 -0.008 0.000 1.044 233 F CB 1.221 40.217 39.000 -0.008 0.000 1.135 233 F HN 0.478 nan 8.300 nan 0.000 0.461 237 K N 1.331 121.694 120.400 -0.061 0.000 2.044 237 K HA -0.046 4.274 4.320 -0.001 0.000 0.210 237 K C 1.803 178.397 176.600 -0.010 0.000 1.049 237 K CA 2.058 58.322 56.287 -0.039 0.000 0.927 237 K CB -0.713 31.736 32.500 -0.084 0.000 0.713 237 K HN 0.120 nan 8.250 nan 0.000 0.443 238 S N 1.343 117.010 115.700 -0.055 0.000 2.387 238 S HA -0.093 4.377 4.470 -0.001 0.000 0.230 238 S C 2.136 176.758 174.600 0.036 0.000 1.035 238 S CA 1.168 59.379 58.200 0.018 0.000 1.014 238 S CB -0.294 62.914 63.200 0.013 0.000 0.836 238 S HN 0.235 nan 8.310 nan 0.000 0.466 239 I N 0.910 121.491 120.570 0.017 0.000 2.286 239 I HA -0.092 4.077 4.170 -0.001 0.000 0.245 239 I C 1.932 178.063 176.117 0.024 0.000 1.104 239 I CA 1.003 62.315 61.300 0.021 0.000 1.397 239 I CB -0.297 37.711 38.000 0.012 0.000 1.072 239 I HN 0.233 nan 8.210 nan 0.000 0.417 240 I N 0.365 120.947 120.570 0.021 0.000 2.454 240 I HA -0.207 3.962 4.170 -0.001 0.000 0.254 240 I C 1.245 177.383 176.117 0.036 0.000 1.156 240 I CA 0.866 62.181 61.300 0.025 0.000 1.433 240 I CB -0.228 37.786 38.000 0.023 0.000 1.082 240 I HN 0.252 nan 8.210 nan 0.000 0.432 241 E N 0.000 120.230 120.200 0.049 0.000 2.725 241 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 241 E CA 0.000 56.436 56.400 0.060 0.000 0.976 241 E CB 0.000 29.756 29.700 0.093 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440