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 1qg4_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAQGEPQVQF KLVLVGDGGT GKTTFVKRHL TGEFEKKYVA TLGVEVHPLV DATA SEQUENCE FHTNRGPIKF NVWDTAGQEK YGGLRDGYYI QAQCAIIMFD VTSRVTYKNV DATA SEQUENCE PNWHRDLVRV CENIPIVLCG NKVDIKDRKV KAKSIVFHRK KNLQYYDISA DATA SEQUENCE KSNYNFEKPF LWLARKLIGD PNLEFVAMPA LAPPEVVMDP ALAAQYEHDL DATA SEQUENCE EVAQTTALPD EDDDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.583 177.584 -0.002 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 A N 0.065 122.884 122.820 -0.002 0.000 1.878 3 A HA 0.104 4.434 4.320 0.018 0.000 0.215 3 A C 1.774 179.354 177.584 -0.006 0.000 1.310 3 A CA 1.400 53.436 52.037 -0.002 0.000 0.612 3 A CB -0.414 18.586 19.000 0.000 0.000 0.989 3 A HN 0.479 nan 8.150 nan 0.000 0.472 4 Q N -0.031 119.764 119.800 -0.008 0.000 2.451 4 Q HA 0.041 4.391 4.340 0.018 0.000 0.206 4 Q C 1.611 177.604 176.000 -0.011 0.000 0.947 4 Q CA 0.894 56.690 55.803 -0.011 0.000 0.937 4 Q CB -0.160 28.572 28.738 -0.010 0.000 1.025 4 Q HN 0.589 nan 8.270 nan 0.000 0.511 5 G N 0.560 109.355 108.800 -0.009 0.000 2.424 5 G HA2 -0.134 3.836 3.960 0.018 0.000 0.214 5 G HA3 -0.134 3.836 3.960 0.018 0.000 0.214 5 G C 0.160 175.054 174.900 -0.010 0.000 1.202 5 G CA 0.003 45.098 45.100 -0.008 0.000 0.793 5 G HN 0.270 nan 8.290 nan 0.000 0.534 6 E N 1.754 121.948 120.200 -0.010 0.000 2.324 6 E HA 0.325 4.685 4.350 0.018 0.000 0.271 6 E C -1.854 174.735 176.600 -0.019 0.000 1.028 6 E CA -1.259 55.133 56.400 -0.012 0.000 0.890 6 E CB 1.185 30.879 29.700 -0.010 0.000 1.004 6 E HN 0.282 nan 8.360 nan 0.000 0.431 7 P HA 0.036 nan 4.420 nan 0.000 0.278 7 P C -0.325 176.947 177.300 -0.046 0.000 1.270 7 P CA -0.073 63.007 63.100 -0.034 0.000 0.800 7 P CB 0.431 32.110 31.700 -0.036 0.000 1.142 8 Q N -0.791 118.970 119.800 -0.065 0.000 2.274 8 Q HA 0.414 4.764 4.340 0.018 0.000 0.260 8 Q C -0.938 174.972 176.000 -0.149 0.000 0.974 8 Q CA -1.041 54.705 55.803 -0.094 0.000 0.876 8 Q CB 1.549 30.232 28.738 -0.092 0.000 1.297 8 Q HN 0.086 nan 8.270 nan 0.000 0.446 9 V N 4.115 123.915 119.914 -0.190 0.000 2.415 9 V HA 0.050 4.181 4.120 0.018 0.000 0.267 9 V C -0.137 175.620 176.094 -0.562 0.000 1.042 9 V CA 0.270 62.377 62.300 -0.320 0.000 1.000 9 V CB -0.035 31.639 31.823 -0.249 0.000 1.015 9 V HN 0.698 nan 8.190 nan 0.000 0.478 10 Q N 4.837 124.240 119.800 -0.660 0.000 2.345 10 Q HA 0.728 5.078 4.340 0.018 0.000 0.275 10 Q C -1.854 173.749 176.000 -0.661 0.000 1.063 10 Q CA -0.822 54.566 55.803 -0.690 0.000 0.819 10 Q CB 2.369 30.936 28.738 -0.285 0.000 1.356 10 Q HN 0.408 nan 8.270 nan 0.000 0.418 11 F N 0.170 120.085 119.950 -0.058 0.000 2.551 11 F HA 0.486 5.022 4.527 0.015 0.000 0.316 11 F C -0.152 175.715 175.800 0.112 0.000 1.089 11 F CA -1.054 56.950 58.000 0.005 0.000 0.915 11 F CB 1.927 40.920 39.000 -0.011 0.000 1.186 11 F HN 0.521 nan 8.300 nan 0.000 0.456 12 K N 3.622 124.173 120.400 0.252 0.000 2.285 12 K HA 0.538 4.869 4.320 0.018 0.000 0.286 12 K C -1.478 175.213 176.600 0.151 0.000 1.072 12 K CA -0.353 56.026 56.287 0.152 0.000 0.913 12 K CB 0.706 33.159 32.500 -0.078 0.000 1.067 12 K HN 0.873 nan 8.250 nan 0.000 0.479 13 L N 6.547 127.912 121.223 0.237 0.000 2.298 13 L HA 0.339 4.690 4.340 0.018 0.000 0.284 13 L C -0.701 176.239 176.870 0.115 0.000 1.013 13 L CA -1.010 53.954 54.840 0.207 0.000 0.824 13 L CB 1.463 43.712 42.059 0.317 0.000 1.221 13 L HN 0.546 nan 8.230 nan 0.000 0.418 14 V N 3.710 123.638 119.914 0.024 0.000 2.498 14 V HA 0.392 4.522 4.120 0.018 0.000 0.279 14 V C -0.216 175.982 176.094 0.173 0.000 1.048 14 V CA -0.621 61.712 62.300 0.055 0.000 0.967 14 V CB 1.434 33.231 31.823 -0.044 0.000 0.988 14 V HN 0.718 nan 8.190 nan 0.000 0.473 15 L N 6.728 128.096 121.223 0.241 0.000 2.277 15 L HA 0.678 5.029 4.340 0.018 0.000 0.284 15 L C -0.300 176.596 176.870 0.043 0.000 1.028 15 L CA -0.411 54.510 54.840 0.136 0.000 0.835 15 L CB 1.233 43.389 42.059 0.162 0.000 1.215 15 L HN 0.890 nan 8.230 nan 0.000 0.425 16 V N 1.336 121.190 119.914 -0.100 0.000 3.126 16 V HA 1.104 5.235 4.120 0.018 0.000 0.314 16 V C -0.087 175.588 176.094 -0.699 0.000 1.138 16 V CA -0.129 61.927 62.300 -0.406 0.000 1.034 16 V CB 1.608 33.227 31.823 -0.339 0.000 1.075 16 V HN 0.865 nan 8.190 nan 0.000 0.442 17 G N 0.424 108.384 108.800 -1.401 0.000 2.333 17 G HA2 0.274 4.244 3.960 0.018 0.000 0.330 17 G HA3 0.274 4.244 3.960 0.018 0.000 0.330 17 G C -1.527 173.034 174.900 -0.566 0.000 1.465 17 G CA -0.587 43.823 45.100 -1.150 0.000 0.996 17 G HN 0.969 nan 8.290 nan 0.000 0.655 18 D N -0.269 120.133 120.400 0.005 0.000 2.406 18 D HA 0.433 5.083 4.640 0.018 0.000 0.234 18 D C 1.304 177.635 176.300 0.051 0.000 1.196 18 D CA 1.310 55.430 54.000 0.201 0.000 0.881 18 D CB 0.469 41.407 40.800 0.230 0.000 1.205 18 D HN 0.801 nan 8.370 nan 0.000 0.453 19 G N -1.151 107.680 108.800 0.052 0.000 2.442 19 G HA2 0.425 4.395 3.960 0.018 0.000 0.249 19 G HA3 0.425 4.395 3.960 0.018 0.000 0.249 19 G C 0.955 175.861 174.900 0.010 0.000 1.263 19 G CA -0.068 45.032 45.100 -0.000 0.000 0.846 19 G HN 0.790 nan 8.290 nan 0.000 0.555 20 G N 0.857 109.663 108.800 0.009 0.000 2.143 20 G HA2 -0.253 3.718 3.960 0.018 0.000 0.249 20 G HA3 -0.253 3.718 3.960 0.018 0.000 0.249 20 G C 1.140 176.054 174.900 0.022 0.000 0.981 20 G CA 1.317 46.428 45.100 0.019 0.000 0.665 20 G HN 1.695 nan 8.290 nan 0.000 0.528 21 T N -2.779 111.782 114.554 0.012 0.000 3.065 21 T HA 0.451 4.811 4.350 0.018 0.000 0.252 21 T C 2.110 176.801 174.700 -0.016 0.000 1.099 21 T CA 1.548 63.649 62.100 0.001 0.000 1.063 21 T CB 0.527 69.393 68.868 -0.003 0.000 0.948 21 T HN 2.140 nan 8.240 nan 0.000 0.506 22 G N 1.293 110.097 108.800 0.007 0.000 2.148 22 G HA2 -0.192 3.778 3.960 0.018 0.000 0.157 22 G HA3 -0.192 3.778 3.960 0.018 0.000 0.157 22 G C 0.712 175.658 174.900 0.077 0.000 1.012 22 G CA 0.147 45.270 45.100 0.039 0.000 0.677 22 G HN 0.476 nan 8.290 nan 0.000 0.506 23 K N -0.143 120.286 120.400 0.048 0.000 2.002 23 K HA -0.071 4.260 4.320 0.018 0.000 0.209 23 K C 2.548 179.236 176.600 0.146 0.000 1.048 23 K CA 1.944 58.282 56.287 0.086 0.000 0.930 23 K CB -0.340 32.172 32.500 0.019 0.000 0.714 23 K HN 0.307 nan 8.250 nan 0.000 0.438 24 T N 0.864 115.478 114.554 0.099 0.000 2.746 24 T HA -0.117 4.244 4.350 0.018 0.000 0.267 24 T C 1.977 176.737 174.700 0.099 0.000 1.039 24 T CA 1.797 63.950 62.100 0.089 0.000 1.142 24 T CB -0.419 68.500 68.868 0.085 0.000 0.866 24 T HN 0.285 nan 8.240 nan 0.000 0.444 25 T N 1.967 116.588 114.554 0.112 0.000 2.684 25 T HA -0.110 4.251 4.350 0.018 0.000 0.267 25 T C 1.555 176.352 174.700 0.161 0.000 1.036 25 T CA 1.286 63.455 62.100 0.115 0.000 1.148 25 T CB -0.573 68.360 68.868 0.108 0.000 0.863 25 T HN 0.366 nan 8.240 nan 0.000 0.436 26 F N 1.318 121.318 119.950 0.083 0.000 2.102 26 F HA -0.067 4.472 4.527 0.019 0.000 0.298 26 F C 2.405 178.344 175.800 0.232 0.000 1.105 26 F CA 0.744 58.841 58.000 0.162 0.000 1.239 26 F CB -0.725 38.349 39.000 0.123 0.000 0.991 26 F HN -0.050 nan 8.300 nan 0.000 0.474 27 V N 0.733 120.692 119.914 0.074 0.000 2.427 27 V HA -0.251 3.880 4.120 0.018 0.000 0.248 27 V C 2.209 178.239 176.094 -0.106 0.000 1.051 27 V CA 1.990 64.234 62.300 -0.093 0.000 1.048 27 V CB -0.477 31.214 31.823 -0.219 0.000 0.666 27 V HN 0.346 nan 8.190 nan 0.000 0.456 28 K N -0.493 119.886 120.400 -0.034 0.000 2.442 28 K HA -0.109 4.222 4.320 0.018 0.000 0.198 28 K C 2.075 178.653 176.600 -0.038 0.000 1.044 28 K CA 0.595 56.897 56.287 0.024 0.000 0.948 28 K CB -0.103 32.431 32.500 0.056 0.000 0.762 28 K HN 0.339 nan 8.250 nan 0.000 0.472 29 R N 0.342 120.753 120.500 -0.148 0.000 2.120 29 R HA -0.087 4.264 4.340 0.018 0.000 0.234 29 R C 0.915 177.004 176.300 -0.352 0.000 1.123 29 R CA 0.923 56.827 56.100 -0.327 0.000 0.975 29 R CB -0.875 29.050 30.300 -0.624 0.000 0.866 29 R HN 0.301 nan 8.270 nan 0.000 0.446 30 H N 1.784 120.649 119.070 -0.341 0.000 3.015 30 H HA 0.063 4.635 4.556 0.027 0.000 0.268 30 H C 1.242 176.496 175.328 -0.124 0.000 1.113 30 H CA 0.072 55.974 56.048 -0.244 0.000 1.479 30 H CB 0.428 30.098 29.762 -0.152 0.000 1.493 30 H HN 0.024 nan 8.280 nan 0.000 0.486 31 L N 3.173 124.328 121.223 -0.113 0.000 2.056 31 L HA -0.148 4.202 4.340 0.018 0.000 0.207 31 L C 2.309 179.218 176.870 0.066 0.000 1.078 31 L CA 1.333 56.148 54.840 -0.041 0.000 0.749 31 L CB -0.401 41.584 42.059 -0.123 0.000 0.901 31 L HN 0.500 nan 8.230 nan 0.000 0.433 32 T N -0.333 114.275 114.554 0.090 0.000 2.867 32 T HA -0.090 4.271 4.350 0.018 0.000 0.268 32 T C 1.910 176.761 174.700 0.251 0.000 1.057 32 T CA 1.150 63.366 62.100 0.193 0.000 1.136 32 T CB -0.515 68.439 68.868 0.143 0.000 0.874 32 T HN 0.546 nan 8.240 nan 0.000 0.466 33 G N 1.511 110.503 108.800 0.320 0.000 2.440 33 G HA2 -0.267 3.703 3.960 0.018 0.000 0.218 33 G HA3 -0.267 3.703 3.960 0.018 0.000 0.218 33 G C 1.486 176.488 174.900 0.169 0.000 1.154 33 G CA 1.241 46.433 45.100 0.154 0.000 0.767 33 G HN 0.491 nan 8.290 nan 0.000 0.552 34 E N 0.249 120.589 120.200 0.232 0.000 2.051 34 E HA -0.150 4.210 4.350 0.018 0.000 0.192 34 E C 2.036 178.706 176.600 0.117 0.000 0.991 34 E CA 0.921 57.429 56.400 0.180 0.000 0.799 34 E CB -0.672 29.138 29.700 0.184 0.000 0.748 34 E HN 0.313 nan 8.360 nan 0.000 0.449 35 F N 1.302 121.247 119.950 -0.008 0.000 2.171 35 F HA -0.038 4.501 4.527 0.020 0.000 0.300 35 F C 1.570 177.344 175.800 -0.044 0.000 1.090 35 F CA 1.450 59.434 58.000 -0.026 0.000 1.293 35 F CB 0.169 39.159 39.000 -0.017 0.000 1.013 35 F HN 0.041 nan 8.300 nan 0.000 0.486 36 E N 1.149 121.304 120.200 -0.076 0.000 2.476 36 E HA 0.012 4.373 4.350 0.018 0.000 0.196 36 E C 0.394 176.892 176.600 -0.171 0.000 1.029 36 E CA -0.069 56.220 56.400 -0.186 0.000 0.896 36 E CB -0.290 29.356 29.700 -0.090 0.000 1.012 36 E HN 0.530 nan 8.360 nan 0.000 0.475 37 K N 1.086 121.362 120.400 -0.207 0.000 2.336 37 K HA 0.218 4.549 4.320 0.018 0.000 0.262 37 K C -0.228 176.250 176.600 -0.204 0.000 0.992 37 K CA 0.038 56.152 56.287 -0.289 0.000 0.927 37 K CB 0.743 32.875 32.500 -0.613 0.000 0.956 37 K HN -0.344 nan 8.250 nan 0.000 0.495 38 K N 1.373 121.665 120.400 -0.180 0.000 2.378 38 K HA 0.205 4.536 4.320 0.018 0.000 0.252 38 K C -1.836 174.716 176.600 -0.080 0.000 0.931 38 K CA -0.712 55.504 56.287 -0.118 0.000 0.794 38 K CB 1.210 33.633 32.500 -0.128 0.000 1.181 38 K HN 0.513 nan 8.250 nan 0.000 0.425 39 Y N 2.906 123.119 120.300 -0.145 0.000 2.350 39 Y HA 0.353 4.913 4.550 0.017 0.000 0.340 39 Y C -0.708 175.120 175.900 -0.121 0.000 1.006 39 Y CA -0.640 57.386 58.100 -0.123 0.000 1.166 39 Y CB 0.795 39.205 38.460 -0.084 0.000 1.168 39 Y HN 0.254 nan 8.280 nan 0.000 0.502 40 V N 8.300 127.753 119.914 -0.768 0.000 2.304 40 V HA 0.313 4.444 4.120 0.018 0.000 0.269 40 V C 0.877 176.444 176.094 -0.879 0.000 1.036 40 V CA 0.234 62.145 62.300 -0.649 0.000 0.840 40 V CB 0.083 31.613 31.823 -0.488 0.000 1.036 40 V HN 1.051 nan 8.190 nan 0.000 0.466 41 A N 4.192 126.631 122.820 -0.634 0.000 1.929 41 A HA -0.105 4.226 4.320 0.018 0.000 0.216 41 A C 2.348 179.847 177.584 -0.141 0.000 1.176 41 A CA 2.059 53.887 52.037 -0.348 0.000 0.628 41 A CB -0.545 18.445 19.000 -0.017 0.000 0.816 41 A HN 0.838 nan 8.150 nan 0.000 0.444 42 T N -1.199 113.297 114.554 -0.097 0.000 2.684 42 T HA -0.104 4.257 4.350 0.018 0.000 0.267 42 T C 1.615 176.313 174.700 -0.003 0.000 1.036 42 T CA 1.663 63.747 62.100 -0.026 0.000 1.148 42 T CB -0.452 68.413 68.868 -0.006 0.000 0.863 42 T HN 0.284 nan 8.240 nan 0.000 0.436 43 L N 0.550 121.763 121.223 -0.018 0.000 2.585 43 L HA 0.376 4.727 4.340 0.018 0.000 0.226 43 L C 1.583 178.476 176.870 0.039 0.000 1.113 43 L CA 0.173 55.046 54.840 0.055 0.000 0.876 43 L CB -0.516 41.630 42.059 0.145 0.000 1.072 43 L HN 0.614 nan 8.230 nan 0.000 0.468 44 G N 1.726 110.493 108.800 -0.056 0.000 2.367 44 G HA2 -0.199 3.771 3.960 0.018 0.000 0.295 44 G HA3 -0.199 3.771 3.960 0.018 0.000 0.295 44 G C -0.534 174.407 174.900 0.068 0.000 1.019 44 G CA 0.530 45.645 45.100 0.025 0.000 1.224 44 G HN 0.177 nan 8.290 nan 0.000 0.510 45 V N 0.352 120.220 119.914 -0.077 0.000 2.888 45 V HA 0.734 4.865 4.120 0.018 0.000 0.309 45 V C -0.713 175.347 176.094 -0.057 0.000 1.114 45 V CA -1.081 61.228 62.300 0.014 0.000 0.940 45 V CB 2.030 33.893 31.823 0.067 0.000 1.021 45 V HN 0.405 nan 8.190 nan 0.000 0.426 46 E N 4.500 124.750 120.200 0.083 0.000 2.134 46 E HA 0.419 4.779 4.350 0.018 0.000 0.278 46 E C -1.079 175.525 176.600 0.006 0.000 0.959 46 E CA -0.455 55.981 56.400 0.060 0.000 0.783 46 E CB 2.159 31.952 29.700 0.155 0.000 1.095 46 E HN 0.503 nan 8.360 nan 0.000 0.399 47 V N 4.796 124.602 119.914 -0.180 0.000 2.364 47 V HA 0.132 4.263 4.120 0.018 0.000 0.272 47 V C 0.092 176.159 176.094 -0.045 0.000 1.036 47 V CA -0.499 61.692 62.300 -0.182 0.000 0.880 47 V CB 0.340 31.917 31.823 -0.411 0.000 0.991 47 V HN 0.550 nan 8.190 nan 0.000 0.460 48 H N 6.630 125.700 119.070 -0.001 0.000 2.488 48 H HA 0.316 4.882 4.556 0.017 0.000 0.322 48 H C -2.407 172.926 175.328 0.009 0.000 1.078 48 H CA -2.017 54.036 56.048 0.009 0.000 1.260 48 H CB 2.309 32.091 29.762 0.033 0.000 1.425 48 H HN 0.406 nan 8.280 nan 0.000 0.471 49 P HA 0.132 nan 4.420 nan 0.000 0.274 49 P C -0.349 176.880 177.300 -0.118 0.000 1.504 49 P CA -0.275 62.831 63.100 0.010 0.000 1.011 49 P CB 0.386 32.080 31.700 -0.011 0.000 1.366 50 L N 4.611 125.746 121.223 -0.147 0.000 2.268 50 L HA 0.309 4.660 4.340 0.018 0.000 0.289 50 L C 0.351 177.050 176.870 -0.285 0.000 1.064 50 L CA -0.872 53.623 54.840 -0.574 0.000 0.824 50 L CB 1.365 43.147 42.059 -0.462 0.000 1.202 50 L HN 0.063 nan 8.230 nan 0.000 0.433 51 V N 4.402 124.131 119.914 -0.309 0.000 2.465 51 V HA 0.357 4.487 4.120 0.018 0.000 0.279 51 V C -0.185 175.654 176.094 -0.425 0.000 1.045 51 V CA -0.096 62.083 62.300 -0.203 0.000 0.938 51 V CB 1.224 32.973 31.823 -0.124 0.000 0.986 51 V HN 0.355 nan 8.190 nan 0.000 0.467 52 F N 2.952 122.706 119.950 -0.326 0.000 2.540 52 F HA 0.535 5.068 4.527 0.011 0.000 0.317 52 F C 0.282 175.714 175.800 -0.614 0.000 1.104 52 F CA -0.667 57.043 58.000 -0.483 0.000 0.913 52 F CB 1.724 40.388 39.000 -0.561 0.000 1.170 52 F HN 0.439 nan 8.300 nan 0.000 0.450 53 H N 1.561 120.623 119.070 -0.013 0.000 2.623 53 H HA 0.296 4.860 4.556 0.014 0.000 0.299 53 H C 0.175 175.600 175.328 0.163 0.000 1.052 53 H CA -0.348 55.736 56.048 0.059 0.000 1.231 53 H CB 1.358 31.136 29.762 0.026 0.000 1.389 53 H HN 0.700 nan 8.280 nan 0.000 0.469 54 T N -0.671 114.045 114.554 0.271 0.000 2.852 54 T HA 0.015 4.375 4.350 0.018 0.000 0.281 54 T C 1.492 176.323 174.700 0.219 0.000 0.993 54 T CA -0.811 61.482 62.100 0.321 0.000 0.933 54 T CB 0.954 69.996 68.868 0.291 0.000 1.187 54 T HN 0.609 nan 8.240 nan 0.000 0.559 55 N N 0.018 118.824 118.700 0.177 0.000 2.457 55 N HA -0.064 4.687 4.740 0.018 0.000 0.180 55 N C 1.263 176.831 175.510 0.096 0.000 1.050 55 N CA 0.318 53.440 53.050 0.121 0.000 0.906 55 N CB -0.135 38.409 38.487 0.095 0.000 0.968 55 N HN 0.596 nan 8.380 nan 0.000 0.445 56 R N -0.046 120.512 120.500 0.098 0.000 2.468 56 R HA 0.333 4.684 4.340 0.018 0.000 0.280 56 R C 0.387 176.734 176.300 0.079 0.000 0.963 56 R CA 0.288 56.434 56.100 0.075 0.000 1.083 56 R CB 0.743 31.080 30.300 0.062 0.000 1.200 56 R HN 0.334 nan 8.270 nan 0.000 0.541 57 G N 1.362 110.224 108.800 0.104 0.000 2.353 57 G HA2 -0.118 3.853 3.960 0.018 0.000 0.615 57 G HA3 -0.118 3.853 3.960 0.018 0.000 0.615 57 G C -3.072 171.896 174.900 0.113 0.000 1.280 57 G CA -1.267 43.895 45.100 0.103 0.000 1.000 57 G HN -0.107 nan 8.290 nan 0.000 0.516 58 P HA 0.612 nan 4.420 nan 0.000 0.279 58 P C -0.187 177.082 177.300 -0.052 0.000 1.239 58 P CA -0.176 62.933 63.100 0.014 0.000 0.789 58 P CB 1.072 32.811 31.700 0.064 0.000 0.933 59 I N -1.357 119.152 120.570 -0.102 0.000 3.042 59 I HA 0.712 4.892 4.170 0.018 0.000 0.310 59 I C -0.812 175.209 176.117 -0.159 0.000 1.117 59 I CA -1.340 59.882 61.300 -0.129 0.000 1.003 59 I CB 3.093 41.081 38.000 -0.020 0.000 1.228 59 I HN 0.139 nan 8.210 nan 0.000 0.443 60 K N 3.092 123.322 120.400 -0.284 0.000 2.565 60 K HA 0.506 4.836 4.320 0.018 0.000 0.249 60 K C -2.160 174.361 176.600 -0.131 0.000 0.958 60 K CA -0.485 55.708 56.287 -0.158 0.000 0.806 60 K CB 1.591 34.006 32.500 -0.143 0.000 1.194 60 K HN 0.595 nan 8.250 nan 0.000 0.434 61 F N 2.794 122.869 119.950 0.207 0.000 2.361 61 F HA 0.306 4.841 4.527 0.014 0.000 0.364 61 F C 0.328 176.253 175.800 0.209 0.000 1.120 61 F CA -0.588 57.598 58.000 0.310 0.000 1.102 61 F CB 1.041 40.292 39.000 0.418 0.000 1.183 61 F HN 0.428 nan 8.300 nan 0.000 0.476 62 N N 2.831 121.757 118.700 0.377 0.000 2.508 62 N HA 0.241 4.991 4.740 0.018 0.000 0.253 62 N C -1.023 174.767 175.510 0.467 0.000 1.145 62 N CA -0.323 52.928 53.050 0.336 0.000 0.973 62 N CB 0.713 39.382 38.487 0.302 0.000 1.305 62 N HN 0.224 nan 8.380 nan 0.000 0.506 63 V N 2.559 122.718 119.914 0.409 0.000 2.432 63 V HA 0.105 4.235 4.120 0.018 0.000 0.271 63 V C -0.296 176.067 176.094 0.449 0.000 1.046 63 V CA -0.477 62.071 62.300 0.414 0.000 0.945 63 V CB 0.058 32.061 31.823 0.301 0.000 0.992 63 V HN 0.609 nan 8.190 nan 0.000 0.471 64 W N 3.503 124.887 121.300 0.141 0.000 2.317 64 W HA 0.427 5.096 4.660 0.016 0.000 0.327 64 W C 0.143 176.804 176.519 0.236 0.000 1.036 64 W CA -0.928 56.501 57.345 0.139 0.000 1.419 64 W CB 0.502 29.928 29.460 -0.056 0.000 1.253 64 W HN 0.533 nan 8.180 nan 0.000 0.392 65 D N 1.937 122.556 120.400 0.366 0.000 2.177 65 D HA 0.265 4.915 4.640 0.018 0.000 0.247 65 D C 0.625 177.082 176.300 0.261 0.000 1.063 65 D CA -0.103 54.061 54.000 0.274 0.000 0.867 65 D CB 1.241 42.148 40.800 0.179 0.000 1.168 65 D HN 0.227 nan 8.370 nan 0.000 0.445 66 T N 0.265 114.925 114.554 0.177 0.000 2.754 66 T HA 0.487 4.848 4.350 0.018 0.000 0.286 66 T C 0.653 175.427 174.700 0.123 0.000 0.997 66 T CA -0.457 61.707 62.100 0.107 0.000 0.982 66 T CB 1.263 70.109 68.868 -0.036 0.000 1.027 66 T HN 0.317 nan 8.240 nan 0.000 0.529 67 A N -0.511 122.381 122.820 0.120 0.000 2.827 67 A HA 0.659 4.990 4.320 0.018 0.000 0.300 67 A C 1.540 179.201 177.584 0.128 0.000 1.237 67 A CA -0.008 52.109 52.037 0.134 0.000 0.964 67 A CB -1.202 17.899 19.000 0.169 0.000 1.143 67 A HN 2.135 nan 8.150 nan 0.000 0.554 68 G N 0.111 108.977 108.800 0.109 0.000 2.143 68 G HA2 -0.327 3.644 3.960 0.018 0.000 0.249 68 G HA3 -0.327 3.644 3.960 0.018 0.000 0.249 68 G C 0.902 175.913 174.900 0.185 0.000 0.981 68 G CA 0.489 45.663 45.100 0.124 0.000 0.665 68 G HN 0.824 nan 8.290 nan 0.000 0.528 69 Q N 0.815 120.721 119.800 0.176 0.000 2.472 69 Q HA 0.008 4.359 4.340 0.018 0.000 0.208 69 Q C 1.870 177.976 176.000 0.177 0.000 0.958 69 Q CA 1.342 57.290 55.803 0.242 0.000 0.932 69 Q CB -0.251 28.591 28.738 0.172 0.000 1.007 69 Q HN 0.754 nan 8.270 nan 0.000 0.508 70 E N 2.377 122.642 120.200 0.109 0.000 2.265 70 E HA -0.179 4.182 4.350 0.018 0.000 0.196 70 E C 1.186 177.829 176.600 0.070 0.000 0.996 70 E CA 0.820 57.321 56.400 0.170 0.000 0.832 70 E CB -0.174 29.636 29.700 0.184 0.000 0.756 70 E HN 0.426 nan 8.360 nan 0.000 0.491 71 K N -0.188 120.122 120.400 -0.151 0.000 2.147 71 K HA -0.123 4.207 4.320 0.018 0.000 0.205 71 K C 1.201 177.475 176.600 -0.543 0.000 1.049 71 K CA 1.600 57.626 56.287 -0.435 0.000 0.936 71 K CB -0.183 31.790 32.500 -0.878 0.000 0.722 71 K HN 0.279 nan 8.250 nan 0.000 0.446 72 Y N -0.789 119.552 120.300 0.068 0.000 2.481 72 Y HA 0.318 4.879 4.550 0.018 0.000 0.247 72 Y C 0.910 176.835 175.900 0.042 0.000 1.151 72 Y CA -0.233 57.897 58.100 0.049 0.000 1.238 72 Y CB 1.342 39.827 38.460 0.042 0.000 1.179 72 Y HN 0.058 nan 8.280 nan 0.000 0.524 73 G N -0.834 108.039 108.800 0.122 0.000 2.327 73 G HA2 0.364 4.334 3.960 0.018 0.000 0.291 73 G HA3 0.364 4.334 3.960 0.018 0.000 0.291 73 G C -0.517 174.426 174.900 0.072 0.000 1.290 73 G CA -0.504 44.644 45.100 0.080 0.000 0.857 73 G HN 0.276 nan 8.290 nan 0.000 0.520 74 G N -1.267 107.553 108.800 0.033 0.000 2.634 74 G HA2 0.561 4.532 3.960 0.018 0.000 0.255 74 G HA3 0.561 4.532 3.960 0.018 0.000 0.255 74 G C -0.003 174.965 174.900 0.114 0.000 1.205 74 G CA -0.563 44.562 45.100 0.042 0.000 0.884 74 G HN 0.676 nan 8.290 nan 0.000 0.549 75 L N 0.013 121.338 121.223 0.170 0.000 2.343 75 L HA 0.440 4.791 4.340 0.018 0.000 0.275 75 L C 1.023 177.989 176.870 0.160 0.000 1.056 75 L CA -0.782 54.112 54.840 0.090 0.000 0.804 75 L CB 1.495 43.481 42.059 -0.121 0.000 1.203 75 L HN 0.497 nan 8.230 nan 0.000 0.440 76 R N 0.528 121.103 120.500 0.125 0.000 2.774 76 R HA -0.018 4.333 4.340 0.018 0.000 0.269 76 R C 0.401 176.847 176.300 0.243 0.000 1.068 76 R CA -0.465 55.733 56.100 0.165 0.000 1.180 76 R CB 0.424 30.805 30.300 0.135 0.000 1.077 76 R HN 0.542 nan 8.270 nan 0.000 0.513 77 D N 0.745 121.282 120.400 0.228 0.000 2.144 77 D HA -0.091 4.560 4.640 0.018 0.000 0.199 77 D C 1.854 178.280 176.300 0.211 0.000 0.984 77 D CA 1.567 55.718 54.000 0.251 0.000 0.834 77 D CB -0.406 40.489 40.800 0.158 0.000 0.955 77 D HN 0.795 nan 8.370 nan 0.000 0.465 78 G N -0.251 108.646 108.800 0.162 0.000 2.442 78 G HA2 -0.339 3.632 3.960 0.018 0.000 0.219 78 G HA3 -0.339 3.632 3.960 0.018 0.000 0.219 78 G C 1.573 176.556 174.900 0.138 0.000 1.141 78 G CA 0.823 46.006 45.100 0.137 0.000 0.763 78 G HN 0.314 nan 8.290 nan 0.000 0.554 79 Y N 0.593 120.917 120.300 0.039 0.000 2.097 79 Y HA -0.231 4.329 4.550 0.017 0.000 0.282 79 Y C 2.560 178.329 175.900 -0.218 0.000 1.152 79 Y CA 1.871 59.947 58.100 -0.041 0.000 1.136 79 Y CB -0.325 38.031 38.460 -0.173 0.000 0.975 79 Y HN 0.260 nan 8.280 nan 0.000 0.498 80 Y N 0.519 120.820 120.300 0.001 0.000 2.373 80 Y HA -0.004 4.557 4.550 0.017 0.000 0.293 80 Y C 0.959 176.742 175.900 -0.194 0.000 1.129 80 Y CA 0.326 58.359 58.100 -0.111 0.000 1.226 80 Y CB -0.986 37.522 38.460 0.079 0.000 1.000 80 Y HN 0.122 nan 8.280 nan 0.000 0.549 81 I N -0.003 120.570 120.570 0.004 0.000 2.742 81 I HA -0.028 4.153 4.170 0.018 0.000 0.287 81 I C 0.601 176.646 176.117 -0.120 0.000 1.186 81 I CA 0.113 61.396 61.300 -0.028 0.000 1.417 81 I CB 0.096 38.100 38.000 0.007 0.000 1.377 81 I HN 0.358 nan 8.210 nan 0.000 0.556 82 Q N 2.155 121.910 119.800 -0.075 0.000 2.493 82 Q HA -0.172 4.179 4.340 0.018 0.000 0.260 82 Q C 0.240 176.172 176.000 -0.114 0.000 0.873 82 Q CA 0.621 56.377 55.803 -0.078 0.000 1.150 82 Q CB -1.530 27.167 28.738 -0.068 0.000 1.393 82 Q HN 1.066 nan 8.270 nan 0.000 0.607 83 A N 0.331 123.071 122.820 -0.133 0.000 2.445 83 A HA 0.233 4.563 4.320 0.018 0.000 0.242 83 A C 0.787 178.355 177.584 -0.028 0.000 1.075 83 A CA 0.384 52.344 52.037 -0.128 0.000 0.777 83 A CB 0.482 19.417 19.000 -0.109 0.000 1.013 83 A HN 0.395 nan 8.150 nan 0.000 0.493 84 Q N -0.541 119.269 119.800 0.017 0.000 2.317 84 Q HA 0.228 4.579 4.340 0.018 0.000 0.220 84 Q C -0.071 175.955 176.000 0.043 0.000 0.873 84 Q CA 0.668 56.501 55.803 0.050 0.000 0.936 84 Q CB 0.550 29.358 28.738 0.117 0.000 1.105 84 Q HN 0.970 nan 8.270 nan 0.000 0.520 85 C N -3.302 116.035 119.300 0.061 0.000 3.306 85 C HA 0.961 5.431 4.460 0.018 0.000 0.335 85 C C -1.274 173.758 174.990 0.070 0.000 1.382 85 C CA -1.065 57.992 59.018 0.066 0.000 1.254 85 C CB 1.052 28.836 27.740 0.074 0.000 1.555 85 C HN 0.154 nan 8.230 nan 0.000 0.463 86 A N 0.320 123.174 122.820 0.057 0.000 2.610 86 A HA 0.910 5.241 4.320 0.018 0.000 0.291 86 A C -1.685 175.891 177.584 -0.014 0.000 1.086 86 A CA -0.567 51.498 52.037 0.047 0.000 0.677 86 A CB 1.028 20.078 19.000 0.083 0.000 1.278 86 A HN 1.125 nan 8.150 nan 0.000 0.414 87 I N 1.051 121.599 120.570 -0.036 0.000 2.466 87 I HA 0.428 4.608 4.170 0.018 0.000 0.289 87 I C -1.023 175.032 176.117 -0.103 0.000 1.026 87 I CA -0.315 60.917 61.300 -0.114 0.000 1.078 87 I CB 1.850 39.736 38.000 -0.190 0.000 1.249 87 I HN 0.490 nan 8.210 nan 0.000 0.429 88 I N 6.383 126.882 120.570 -0.119 0.000 2.354 88 I HA 0.456 4.636 4.170 0.018 0.000 0.292 88 I C -0.286 175.763 176.117 -0.114 0.000 0.989 88 I CA -0.355 60.874 61.300 -0.118 0.000 1.188 88 I CB 1.737 39.701 38.000 -0.061 0.000 1.342 88 I HN 0.532 nan 8.210 nan 0.000 0.457 89 M N 7.654 127.164 119.600 -0.151 0.000 2.528 89 M HA 0.641 5.132 4.480 0.018 0.000 0.321 89 M C -1.383 174.940 176.300 0.039 0.000 1.153 89 M CA -0.460 54.762 55.300 -0.129 0.000 0.951 89 M CB 1.707 34.176 32.600 -0.219 0.000 1.705 89 M HN 0.528 nan 8.290 nan 0.000 0.451 90 F N 0.302 120.216 119.950 -0.059 0.000 2.692 90 F HA 0.749 5.288 4.527 0.020 0.000 0.320 90 F C -1.609 174.194 175.800 0.005 0.000 1.123 90 F CA -1.229 56.776 58.000 0.008 0.000 0.961 90 F CB 0.849 39.908 39.000 0.098 0.000 1.383 90 F HN 0.461 nan 8.300 nan 0.000 0.483 91 D N 0.934 121.423 120.400 0.150 0.000 2.303 91 D HA 0.294 4.944 4.640 0.018 0.000 0.236 91 D C 0.825 177.196 176.300 0.118 0.000 1.068 91 D CA -0.549 53.464 54.000 0.022 0.000 0.830 91 D CB 2.075 42.910 40.800 0.058 0.000 1.109 91 D HN 0.715 nan 8.370 nan 0.000 0.496 92 V N 2.077 121.977 119.914 -0.023 0.000 3.078 92 V HA -0.055 4.076 4.120 0.018 0.000 0.265 92 V C 1.301 177.424 176.094 0.047 0.000 1.122 92 V CA 1.997 64.318 62.300 0.035 0.000 1.141 92 V CB -1.250 30.536 31.823 -0.061 0.000 0.735 92 V HN 0.704 nan 8.190 nan 0.000 0.498 93 T N -2.805 111.777 114.554 0.047 0.000 3.145 93 T HA 0.323 4.684 4.350 0.018 0.000 0.255 93 T C 0.610 175.349 174.700 0.064 0.000 1.039 93 T CA 0.513 62.641 62.100 0.047 0.000 0.928 93 T CB -0.119 68.771 68.868 0.036 0.000 1.029 93 T HN 0.596 nan 8.240 nan 0.000 0.554 94 S N 0.296 116.055 115.700 0.097 0.000 2.571 94 S HA 0.398 4.879 4.470 0.018 0.000 0.238 94 S C 0.693 175.374 174.600 0.136 0.000 1.153 94 S CA -0.844 57.416 58.200 0.101 0.000 1.141 94 S CB 1.089 64.345 63.200 0.093 0.000 1.133 94 S HN 0.397 nan 8.310 nan 0.000 0.464 95 R N 2.979 123.545 120.500 0.109 0.000 2.127 95 R HA -0.049 4.302 4.340 0.018 0.000 0.238 95 R C 1.955 178.322 176.300 0.110 0.000 1.134 95 R CA 1.976 58.148 56.100 0.119 0.000 0.975 95 R CB -0.411 29.939 30.300 0.082 0.000 0.865 95 R HN 0.584 nan 8.270 nan 0.000 0.447 96 V N 0.740 120.704 119.914 0.082 0.000 2.392 96 V HA -0.263 3.867 4.120 0.018 0.000 0.249 96 V C 2.249 178.390 176.094 0.079 0.000 1.059 96 V CA 2.592 64.929 62.300 0.062 0.000 1.051 96 V CB -0.464 31.388 31.823 0.049 0.000 0.658 96 V HN 0.784 nan 8.190 nan 0.000 0.455 97 T N -2.284 112.348 114.554 0.129 0.000 2.759 97 T HA -0.308 4.053 4.350 0.018 0.000 0.269 97 T C 1.882 176.674 174.700 0.153 0.000 1.042 97 T CA 2.125 64.333 62.100 0.180 0.000 1.140 97 T CB -0.739 68.267 68.868 0.231 0.000 0.864 97 T HN 0.632 nan 8.240 nan 0.000 0.455 98 Y N 2.348 122.605 120.300 -0.071 0.000 2.263 98 Y HA 0.169 4.730 4.550 0.018 0.000 0.292 98 Y C 2.191 177.944 175.900 -0.245 0.000 1.130 98 Y CA 0.927 58.772 58.100 -0.425 0.000 1.179 98 Y CB -0.165 37.946 38.460 -0.582 0.000 0.998 98 Y HN 0.009 nan 8.280 nan 0.000 0.532 99 K N 0.274 120.531 120.400 -0.239 0.000 2.283 99 K HA -0.073 4.258 4.320 0.018 0.000 0.202 99 K C 0.976 177.478 176.600 -0.163 0.000 1.048 99 K CA 0.828 56.979 56.287 -0.228 0.000 0.948 99 K CB -0.325 32.124 32.500 -0.086 0.000 0.742 99 K HN 0.413 nan 8.250 nan 0.000 0.458 100 N N 0.817 119.467 118.700 -0.083 0.000 2.398 100 N HA -0.033 4.718 4.740 0.018 0.000 0.188 100 N C 1.600 177.136 175.510 0.044 0.000 1.122 100 N CA 0.107 53.138 53.050 -0.031 0.000 0.866 100 N CB 0.042 38.555 38.487 0.042 0.000 0.970 100 N HN -0.119 nan 8.380 nan 0.000 0.462 101 V N 2.210 122.096 119.914 -0.047 0.000 2.282 101 V HA -0.190 3.940 4.120 0.018 0.000 0.249 101 V C -0.527 175.591 176.094 0.040 0.000 1.057 101 V CA 1.940 64.206 62.300 -0.057 0.000 1.032 101 V CB -1.318 30.234 31.823 -0.453 0.000 0.645 101 V HN 0.214 nan 8.190 nan 0.000 0.447 102 P HA -0.148 nan 4.420 nan 0.000 0.216 102 P C 1.204 178.553 177.300 0.083 0.000 1.150 102 P CA 1.722 64.920 63.100 0.162 0.000 0.837 102 P CB -0.244 31.515 31.700 0.099 0.000 0.786 103 N N -1.784 116.904 118.700 -0.020 0.000 2.120 103 N HA -0.159 4.591 4.740 0.018 0.000 0.188 103 N C 1.675 177.111 175.510 -0.124 0.000 1.024 103 N CA 0.878 53.852 53.050 -0.127 0.000 0.852 103 N CB -0.483 37.844 38.487 -0.266 0.000 1.003 103 N HN 0.215 nan 8.380 nan 0.000 0.424 104 W N 0.749 122.077 121.300 0.047 0.000 2.358 104 W HA -0.110 4.562 4.660 0.020 0.000 0.303 104 W C 2.347 178.932 176.519 0.110 0.000 1.208 104 W CA 0.849 58.240 57.345 0.078 0.000 1.274 104 W CB -0.523 28.977 29.460 0.067 0.000 1.138 104 W HN 0.268 nan 8.180 nan 0.000 0.515 105 H N 0.552 119.744 119.070 0.203 0.000 2.319 105 H HA -0.235 4.332 4.556 0.019 0.000 0.299 105 H C 2.676 178.027 175.328 0.038 0.000 1.092 105 H CA 1.517 57.633 56.048 0.113 0.000 1.302 105 H CB -0.017 29.813 29.762 0.114 0.000 1.373 105 H HN -0.080 nan 8.280 nan 0.000 0.497 106 R N 1.005 121.533 120.500 0.047 0.000 2.120 106 R HA -0.138 4.212 4.340 0.018 0.000 0.234 106 R C 1.202 177.457 176.300 -0.075 0.000 1.123 106 R CA 1.858 57.914 56.100 -0.073 0.000 0.975 106 R CB -0.456 29.793 30.300 -0.085 0.000 0.866 106 R HN 0.411 nan 8.270 nan 0.000 0.446 107 D N 1.074 121.439 120.400 -0.058 0.000 2.117 107 D HA -0.093 4.557 4.640 0.018 0.000 0.197 107 D C 2.193 178.297 176.300 -0.328 0.000 0.987 107 D CA 1.122 55.028 54.000 -0.157 0.000 0.829 107 D CB -0.174 40.592 40.800 -0.058 0.000 0.961 107 D HN 0.227 nan 8.370 nan 0.000 0.460 108 L N 0.145 121.270 121.223 -0.162 0.000 1.989 108 L HA -0.155 4.195 4.340 0.018 0.000 0.211 108 L C 2.602 179.411 176.870 -0.101 0.000 1.071 108 L CA 0.813 55.568 54.840 -0.141 0.000 0.749 108 L CB -0.520 41.599 42.059 0.100 0.000 0.890 108 L HN -0.043 nan 8.230 nan 0.000 0.431 109 V N 0.032 119.918 119.914 -0.048 0.000 2.515 109 V HA -0.278 3.852 4.120 0.018 0.000 0.250 109 V C 2.779 178.822 176.094 -0.086 0.000 1.058 109 V CA 1.840 64.102 62.300 -0.063 0.000 1.064 109 V CB -0.413 31.352 31.823 -0.096 0.000 0.675 109 V HN 0.459 nan 8.190 nan 0.000 0.461 110 R N -0.501 119.934 120.500 -0.108 0.000 2.080 110 R HA -0.133 4.218 4.340 0.018 0.000 0.236 110 R C 2.021 178.271 176.300 -0.083 0.000 1.137 110 R CA 2.456 58.501 56.100 -0.092 0.000 0.943 110 R CB -0.318 29.926 30.300 -0.092 0.000 0.846 110 R HN 0.478 nan 8.270 nan 0.000 0.431 111 V N -0.612 119.230 119.914 -0.121 0.000 2.599 111 V HA -0.125 4.006 4.120 0.018 0.000 0.245 111 V C 1.848 177.917 176.094 -0.041 0.000 1.046 111 V CA 1.200 63.459 62.300 -0.069 0.000 1.065 111 V CB 0.260 32.049 31.823 -0.057 0.000 0.703 111 V HN 0.524 nan 8.190 nan 0.000 0.464 112 C N -1.120 118.148 119.300 -0.052 0.000 3.183 112 C HA 0.352 4.823 4.460 0.018 0.000 0.285 112 C C 1.057 176.040 174.990 -0.011 0.000 1.313 112 C CA -0.845 58.162 59.018 -0.018 0.000 1.711 112 C CB -0.923 26.817 27.740 -0.000 0.000 2.135 112 C HN 0.695 nan 8.230 nan 0.000 0.651 113 E N 0.761 120.948 120.200 -0.020 0.000 3.295 113 E HA -0.351 4.010 4.350 0.018 0.000 0.276 113 E C 0.038 176.642 176.600 0.006 0.000 1.444 113 E CA 0.898 57.290 56.400 -0.013 0.000 1.960 113 E CB -1.212 28.480 29.700 -0.012 0.000 1.995 113 E HN 0.627 nan 8.360 nan 0.000 0.507 114 N N 1.692 120.399 118.700 0.011 0.000 3.091 114 N HA 0.146 4.897 4.740 0.018 0.000 0.301 114 N C 0.016 175.548 175.510 0.037 0.000 1.325 114 N CA -0.171 52.896 53.050 0.029 0.000 1.143 114 N CB -0.578 37.920 38.487 0.018 0.000 1.450 114 N HN 0.212 nan 8.380 nan 0.000 0.542 115 I N -1.295 119.300 120.570 0.043 0.000 2.779 115 I HA 0.394 4.574 4.170 0.018 0.000 0.285 115 I C -2.248 173.912 176.117 0.071 0.000 1.134 115 I CA -1.919 59.406 61.300 0.042 0.000 1.398 115 I CB 0.424 38.448 38.000 0.040 0.000 1.404 115 I HN 0.033 nan 8.210 nan 0.000 0.587 116 P HA 0.367 nan 4.420 nan 0.000 0.276 116 P C -0.789 176.619 177.300 0.179 0.000 1.243 116 P CA 0.224 63.408 63.100 0.141 0.000 0.768 116 P CB 1.005 32.730 31.700 0.041 0.000 0.856 117 I N 2.905 123.589 120.570 0.190 0.000 2.530 117 I HA 0.351 4.531 4.170 0.018 0.000 0.297 117 I C -0.094 176.019 176.117 -0.006 0.000 1.011 117 I CA -1.275 60.067 61.300 0.070 0.000 1.107 117 I CB 2.483 40.471 38.000 -0.020 0.000 1.285 117 I HN 0.009 nan 8.210 nan 0.000 0.436 118 V N 5.880 125.745 119.914 -0.081 0.000 2.435 118 V HA 0.335 4.466 4.120 0.018 0.000 0.290 118 V C -0.361 175.620 176.094 -0.190 0.000 1.030 118 V CA -0.694 61.483 62.300 -0.205 0.000 0.881 118 V CB 1.785 33.495 31.823 -0.189 0.000 0.983 118 V HN 0.376 nan 8.190 nan 0.000 0.445 119 L N 5.839 126.957 121.223 -0.176 0.000 2.275 119 L HA 0.587 4.937 4.340 0.018 0.000 0.288 119 L C -0.434 176.378 176.870 -0.097 0.000 1.046 119 L CA 0.303 55.121 54.840 -0.035 0.000 0.805 119 L CB 0.822 42.955 42.059 0.124 0.000 1.193 119 L HN 0.771 nan 8.230 nan 0.000 0.426 120 C N 3.944 123.157 119.300 -0.146 0.000 2.369 120 C HA 0.748 5.218 4.460 0.018 0.000 0.322 120 C C 0.658 175.371 174.990 -0.462 0.000 1.258 120 C CA -0.855 57.943 59.018 -0.367 0.000 1.487 120 C CB 0.704 28.150 27.740 -0.490 0.000 2.165 120 C HN 0.992 nan 8.230 nan 0.000 0.483 121 G N 3.080 111.551 108.800 -0.549 0.000 2.428 121 G HA2 0.388 4.359 3.960 0.018 0.000 0.320 121 G HA3 0.388 4.359 3.960 0.018 0.000 0.320 121 G C -0.470 174.103 174.900 -0.546 0.000 1.098 121 G CA -0.012 44.508 45.100 -0.965 0.000 0.984 121 G HN 0.714 nan 8.290 nan 0.000 0.444 122 N N 1.296 119.690 118.700 -0.510 0.000 2.476 122 N HA 0.303 5.053 4.740 0.018 0.000 0.275 122 N C 0.458 175.875 175.510 -0.156 0.000 1.190 122 N CA -0.409 52.482 53.050 -0.266 0.000 0.977 122 N CB 0.548 38.897 38.487 -0.231 0.000 1.200 122 N HN 0.526 nan 8.380 nan 0.000 0.515 123 K N -0.477 119.889 120.400 -0.056 0.000 3.235 123 K HA -0.109 4.222 4.320 0.018 0.000 0.273 123 K C 0.544 177.147 176.600 0.004 0.000 1.183 123 K CA 0.657 56.940 56.287 -0.007 0.000 0.807 123 K CB -2.260 30.237 32.500 -0.006 0.000 1.297 123 K HN 0.401 nan 8.250 nan 0.000 0.508 124 V N -1.753 118.175 119.914 0.023 0.000 3.510 124 V HA -0.143 3.988 4.120 0.018 0.000 0.270 124 V C 1.938 178.091 176.094 0.099 0.000 1.201 124 V CA 1.586 63.912 62.300 0.043 0.000 1.166 124 V CB -0.275 31.573 31.823 0.041 0.000 0.825 124 V HN 0.434 nan 8.190 nan 0.000 0.484 125 D N 1.261 121.704 120.400 0.072 0.000 2.224 125 D HA -0.089 4.562 4.640 0.018 0.000 0.205 125 D C 0.997 177.327 176.300 0.051 0.000 0.965 125 D CA 0.378 54.409 54.000 0.053 0.000 0.852 125 D CB -0.231 40.597 40.800 0.047 0.000 0.947 125 D HN 0.544 nan 8.370 nan 0.000 0.494 126 I N 1.668 122.268 120.570 0.050 0.000 2.662 126 I HA -0.064 4.116 4.170 0.018 0.000 0.285 126 I C 1.742 177.893 176.117 0.057 0.000 1.161 126 I CA -0.308 61.018 61.300 0.044 0.000 1.415 126 I CB 0.898 38.919 38.000 0.036 0.000 1.385 126 I HN -0.163 nan 8.210 nan 0.000 0.552 127 K N 4.490 124.918 120.400 0.046 0.000 2.020 127 K HA -0.228 4.102 4.320 0.018 0.000 0.212 127 K C 0.834 177.469 176.600 0.058 0.000 1.050 127 K CA 1.652 57.968 56.287 0.048 0.000 0.929 127 K CB -0.085 32.433 32.500 0.029 0.000 0.714 127 K HN 0.587 nan 8.250 nan 0.000 0.443 128 D N 0.711 121.139 120.400 0.047 0.000 2.619 128 D HA 0.014 4.664 4.640 0.018 0.000 0.224 128 D C -0.752 175.575 176.300 0.046 0.000 1.133 128 D CA -0.107 53.919 54.000 0.044 0.000 1.017 128 D CB -0.256 40.564 40.800 0.033 0.000 1.077 128 D HN 0.115 nan 8.370 nan 0.000 0.503 129 R N 1.880 122.416 120.500 0.060 0.000 2.537 129 R HA 0.062 4.413 4.340 0.018 0.000 0.280 129 R C 0.821 177.136 176.300 0.024 0.000 1.058 129 R CA -0.053 56.070 56.100 0.038 0.000 1.057 129 R CB 0.643 30.965 30.300 0.036 0.000 0.973 129 R HN 0.093 nan 8.270 nan 0.000 0.438 130 K N 2.886 123.293 120.400 0.012 0.000 2.273 130 K HA 0.113 4.444 4.320 0.018 0.000 0.206 130 K C 0.212 176.802 176.600 -0.017 0.000 1.072 130 K CA 0.513 56.805 56.287 0.009 0.000 0.953 130 K CB 0.125 32.639 32.500 0.022 0.000 1.043 130 K HN 0.355 nan 8.250 nan 0.000 0.477 131 V N 4.410 124.309 119.914 -0.026 0.000 2.368 131 V HA 0.179 4.309 4.120 0.018 0.000 0.266 131 V C 0.297 176.318 176.094 -0.121 0.000 1.045 131 V CA -0.310 61.932 62.300 -0.097 0.000 0.899 131 V CB 0.551 32.302 31.823 -0.120 0.000 1.006 131 V HN 0.167 nan 8.190 nan 0.000 0.470 132 K N 3.073 123.393 120.400 -0.133 0.000 2.450 132 K HA 0.725 5.056 4.320 0.018 0.000 0.248 132 K C 1.464 177.977 176.600 -0.145 0.000 1.056 132 K CA -0.307 55.905 56.287 -0.126 0.000 0.974 132 K CB 1.074 33.540 32.500 -0.056 0.000 1.334 132 K HN 0.445 nan 8.250 nan 0.000 0.516 133 A N 1.273 124.035 122.820 -0.097 0.000 1.940 133 A HA -0.192 4.139 4.320 0.018 0.000 0.219 133 A C 1.780 179.308 177.584 -0.093 0.000 1.176 133 A CA 1.561 53.541 52.037 -0.093 0.000 0.631 133 A CB -0.535 18.451 19.000 -0.022 0.000 0.814 133 A HN 0.659 nan 8.150 nan 0.000 0.446 134 K N 0.106 120.467 120.400 -0.066 0.000 2.103 134 K HA -0.082 4.249 4.320 0.018 0.000 0.207 134 K C 1.750 178.311 176.600 -0.064 0.000 1.048 134 K CA 1.713 57.968 56.287 -0.054 0.000 0.930 134 K CB -0.849 31.629 32.500 -0.037 0.000 0.716 134 K HN 0.336 nan 8.250 nan 0.000 0.444 135 S N 0.652 116.293 115.700 -0.098 0.000 2.496 135 S HA 0.172 4.653 4.470 0.018 0.000 0.224 135 S C 1.904 176.438 174.600 -0.110 0.000 0.996 135 S CA 0.176 58.314 58.200 -0.104 0.000 0.927 135 S CB -0.068 63.034 63.200 -0.164 0.000 0.774 135 S HN 0.205 nan 8.310 nan 0.000 0.524 136 I N 1.139 121.590 120.570 -0.198 0.000 3.035 136 I HA -0.019 4.162 4.170 0.018 0.000 0.271 136 I C 1.958 178.010 176.117 -0.109 0.000 1.190 136 I CA 0.401 61.548 61.300 -0.256 0.000 1.472 136 I CB 0.033 37.692 38.000 -0.567 0.000 1.116 136 I HN 0.191 nan 8.210 nan 0.000 0.443 137 V N -1.365 118.512 119.914 -0.062 0.000 3.305 137 V HA -0.178 3.952 4.120 0.018 0.000 0.269 137 V C 2.094 178.233 176.094 0.076 0.000 1.157 137 V CA 0.973 63.262 62.300 -0.018 0.000 1.157 137 V CB -1.293 30.513 31.823 -0.028 0.000 0.772 137 V HN 0.440 nan 8.190 nan 0.000 0.498 138 F N 1.005 120.933 119.950 -0.037 0.000 2.149 138 F HA 0.142 4.679 4.527 0.017 0.000 0.294 138 F C 1.566 177.335 175.800 -0.053 0.000 1.095 138 F CA 1.024 59.000 58.000 -0.039 0.000 1.276 138 F CB -0.499 38.486 39.000 -0.025 0.000 1.023 138 F HN 0.232 nan 8.300 nan 0.000 0.480 139 H N 3.424 122.494 119.070 0.001 0.000 3.232 139 H HA 0.326 4.893 4.556 0.018 0.000 0.254 139 H C -0.424 174.810 175.328 -0.155 0.000 1.213 139 H CA 0.349 56.281 56.048 -0.195 0.000 1.503 139 H CB -0.371 29.396 29.762 0.008 0.000 1.563 139 H HN 0.429 nan 8.280 nan 0.000 0.490 140 R N 4.485 124.897 120.500 -0.147 0.000 2.360 140 R HA -0.059 4.291 4.340 0.018 0.000 0.233 140 R C -0.720 175.504 176.300 -0.127 0.000 0.778 140 R CA -0.123 55.934 56.100 -0.072 0.000 0.780 140 R CB -0.185 30.081 30.300 -0.057 0.000 1.482 140 R HN 0.471 nan 8.270 nan 0.000 0.312 141 K N 1.001 121.327 120.400 -0.125 0.000 2.448 141 K HA 0.332 4.662 4.320 0.018 0.000 0.220 141 K C 1.780 178.358 176.600 -0.038 0.000 1.259 141 K CA 1.566 57.795 56.287 -0.097 0.000 0.810 141 K CB 0.041 32.458 32.500 -0.140 0.000 1.540 141 K HN 0.307 nan 8.250 nan 0.000 0.434 142 K N 1.044 121.442 120.400 -0.003 0.000 2.027 142 K HA 0.106 4.436 4.320 0.018 0.000 0.215 142 K C 0.863 177.502 176.600 0.065 0.000 1.027 142 K CA 1.542 57.846 56.287 0.027 0.000 0.967 142 K CB -1.216 31.302 32.500 0.030 0.000 0.867 142 K HN 0.321 nan 8.250 nan 0.000 0.449 143 N N 0.607 119.367 118.700 0.101 0.000 2.920 143 N HA 0.332 5.082 4.740 0.018 0.000 0.310 143 N C -1.238 174.387 175.510 0.191 0.000 1.384 143 N CA -0.169 52.983 53.050 0.169 0.000 1.083 143 N CB -0.158 38.412 38.487 0.139 0.000 1.389 143 N HN 0.373 nan 8.380 nan 0.000 0.521 144 L N 1.282 122.542 121.223 0.063 0.000 2.422 144 L HA 0.462 4.813 4.340 0.018 0.000 0.264 144 L C -1.494 175.143 176.870 -0.389 0.000 0.984 144 L CA -0.663 54.102 54.840 -0.125 0.000 0.819 144 L CB 2.072 44.075 42.059 -0.093 0.000 1.330 144 L HN 0.123 nan 8.230 nan 0.000 0.410 145 Q N 2.530 121.908 119.800 -0.703 0.000 2.372 145 Q HA 0.399 4.749 4.340 0.018 0.000 0.273 145 Q C -2.116 173.490 176.000 -0.658 0.000 1.078 145 Q CA -0.397 54.843 55.803 -0.940 0.000 0.806 145 Q CB 1.880 29.412 28.738 -2.009 0.000 1.332 145 Q HN 0.539 nan 8.270 nan 0.000 0.435 146 Y N 3.218 123.097 120.300 -0.702 0.000 2.360 146 Y HA 0.644 5.206 4.550 0.021 0.000 0.337 146 Y C -1.805 173.637 175.900 -0.764 0.000 1.039 146 Y CA -0.645 57.139 58.100 -0.525 0.000 1.109 146 Y CB 1.064 39.359 38.460 -0.275 0.000 1.201 146 Y HN 0.682 nan 8.280 nan 0.000 0.458 147 Y N 3.402 122.991 120.300 -1.186 0.000 2.421 147 Y HA 0.261 4.826 4.550 0.025 0.000 0.339 147 Y C -0.448 174.766 175.900 -1.142 0.000 0.996 147 Y CA -1.558 55.977 58.100 -0.941 0.000 1.046 147 Y CB 1.215 39.340 38.460 -0.559 0.000 1.226 147 Y HN 0.574 nan 8.280 nan 0.000 0.445 148 D N 3.088 123.185 120.400 -0.506 0.000 2.414 148 D HA 0.275 4.926 4.640 0.018 0.000 0.242 148 D C -0.407 175.800 176.300 -0.156 0.000 1.129 148 D CA 0.774 54.651 54.000 -0.204 0.000 0.885 148 D CB 0.838 41.686 40.800 0.080 0.000 1.198 148 D HN 0.289 nan 8.370 nan 0.000 0.437 149 I N 0.666 121.170 120.570 -0.111 0.000 2.827 149 I HA 0.168 4.349 4.170 0.018 0.000 0.298 149 I C -0.809 175.361 176.117 0.087 0.000 1.235 149 I CA -0.465 60.789 61.300 -0.076 0.000 1.021 149 I CB 2.161 40.013 38.000 -0.246 0.000 1.259 149 I HN 0.219 nan 8.210 nan 0.000 0.427 150 S N 4.050 119.881 115.700 0.219 0.000 2.746 150 S HA 0.588 5.068 4.470 0.018 0.000 0.273 150 S C 0.675 175.419 174.600 0.240 0.000 1.172 150 S CA 0.090 58.415 58.200 0.210 0.000 1.116 150 S CB 1.295 64.631 63.200 0.227 0.000 1.057 150 S HN 0.754 nan 8.310 nan 0.000 0.483 151 A N 5.483 128.445 122.820 0.236 0.000 1.902 151 A HA -0.025 4.305 4.320 0.018 0.000 0.217 151 A C 2.099 179.787 177.584 0.174 0.000 1.181 151 A CA 1.181 53.397 52.037 0.299 0.000 0.623 151 A CB -0.374 18.826 19.000 0.334 0.000 0.818 151 A HN 0.705 nan 8.150 nan 0.000 0.443 152 K N 0.613 121.087 120.400 0.124 0.000 2.209 152 K HA -0.071 4.259 4.320 0.018 0.000 0.204 152 K C 1.958 178.602 176.600 0.073 0.000 1.048 152 K CA 1.551 57.886 56.287 0.080 0.000 0.940 152 K CB -0.458 32.080 32.500 0.063 0.000 0.729 152 K HN 0.679 nan 8.250 nan 0.000 0.451 153 S N -0.023 115.740 115.700 0.106 0.000 2.540 153 S HA 0.078 4.559 4.470 0.018 0.000 0.218 153 S C 0.264 174.936 174.600 0.120 0.000 0.977 153 S CA -0.300 57.960 58.200 0.100 0.000 0.918 153 S CB 0.009 63.273 63.200 0.106 0.000 0.806 153 S HN 0.167 nan 8.310 nan 0.000 0.496 154 N N 0.009 118.793 118.700 0.141 0.000 2.829 154 N HA -0.199 4.551 4.740 0.018 0.000 0.250 154 N C -0.560 175.100 175.510 0.249 0.000 1.090 154 N CA 0.912 54.054 53.050 0.154 0.000 0.781 154 N CB -2.145 36.364 38.487 0.037 0.000 1.124 154 N HN 0.730 nan 8.380 nan 0.000 0.559 155 Y N 2.384 122.773 120.300 0.147 0.000 2.537 155 Y HA 0.228 4.785 4.550 0.013 0.000 0.339 155 Y C 0.955 176.941 175.900 0.144 0.000 1.066 155 Y CA -0.011 58.165 58.100 0.128 0.000 1.357 155 Y CB 0.066 38.584 38.460 0.097 0.000 1.175 155 Y HN 0.159 nan 8.280 nan 0.000 0.525 156 N N 4.015 122.444 118.700 -0.452 0.000 2.782 156 N HA -0.321 4.430 4.740 0.018 0.000 0.251 156 N C 0.630 176.080 175.510 -0.100 0.000 1.101 156 N CA 1.252 54.045 53.050 -0.428 0.000 0.764 156 N CB -1.992 36.052 38.487 -0.738 0.000 1.122 156 N HN 0.809 nan 8.380 nan 0.000 0.561 157 F N 2.185 122.151 119.950 0.026 0.000 2.087 157 F HA -0.260 4.275 4.527 0.013 0.000 0.299 157 F C 2.411 178.395 175.800 0.307 0.000 1.100 157 F CA 2.449 60.576 58.000 0.213 0.000 1.226 157 F CB 0.049 39.149 39.000 0.167 0.000 0.983 157 F HN 0.256 nan 8.300 nan 0.000 0.479 158 E N 0.822 121.149 120.200 0.211 0.000 2.274 158 E HA -0.179 4.181 4.350 0.018 0.000 0.194 158 E C 1.721 178.334 176.600 0.023 0.000 0.996 158 E CA 0.865 57.419 56.400 0.258 0.000 0.840 158 E CB -0.548 29.409 29.700 0.428 0.000 0.772 158 E HN 0.429 nan 8.360 nan 0.000 0.491 159 K N 0.806 121.049 120.400 -0.262 0.000 2.009 159 K HA -0.079 4.252 4.320 0.018 0.000 0.210 159 K C -0.317 175.940 176.600 -0.572 0.000 1.049 159 K CA 1.480 57.396 56.287 -0.619 0.000 0.929 159 K CB -1.565 30.163 32.500 -1.287 0.000 0.714 159 K HN 0.251 nan 8.250 nan 0.000 0.440 160 P HA -0.124 nan 4.420 nan 0.000 0.215 160 P C 1.429 178.449 177.300 -0.467 0.000 1.157 160 P CA 1.305 64.146 63.100 -0.431 0.000 0.868 160 P CB -0.186 31.128 31.700 -0.645 0.000 0.788 161 F N -1.297 118.443 119.950 -0.351 0.000 2.171 161 F HA -0.103 4.434 4.527 0.018 0.000 0.300 161 F C 2.240 177.955 175.800 -0.140 0.000 1.090 161 F CA 0.760 58.473 58.000 -0.478 0.000 1.293 161 F CB -1.584 36.870 39.000 -0.909 0.000 1.013 161 F HN -0.152 nan 8.300 nan 0.000 0.486 162 L N -0.867 120.325 121.223 -0.051 0.000 2.056 162 L HA -0.172 4.179 4.340 0.018 0.000 0.207 162 L C 2.124 178.927 176.870 -0.113 0.000 1.078 162 L CA 1.598 56.236 54.840 -0.337 0.000 0.749 162 L CB -1.026 40.690 42.059 -0.572 0.000 0.901 162 L HN 0.304 nan 8.230 nan 0.000 0.433 163 W N -0.102 121.109 121.300 -0.149 0.000 2.355 163 W HA -0.199 4.469 4.660 0.014 0.000 0.309 163 W C 2.267 178.750 176.519 -0.060 0.000 1.206 163 W CA 2.116 59.422 57.345 -0.064 0.000 1.284 163 W CB -0.217 29.267 29.460 0.040 0.000 1.145 163 W HN 0.119 nan 8.180 nan 0.000 0.502 164 L N 0.373 121.628 121.223 0.054 0.000 2.083 164 L HA -0.177 4.173 4.340 0.018 0.000 0.209 164 L C 2.702 179.502 176.870 -0.117 0.000 1.083 164 L CA 1.424 56.223 54.840 -0.068 0.000 0.752 164 L CB -1.456 40.627 42.059 0.041 0.000 0.899 164 L HN 0.068 nan 8.230 nan 0.000 0.433 165 A N 0.195 123.049 122.820 0.056 0.000 1.902 165 A HA -0.209 4.122 4.320 0.018 0.000 0.217 165 A C 2.418 179.935 177.584 -0.111 0.000 1.181 165 A CA 1.548 53.594 52.037 0.015 0.000 0.623 165 A CB -0.476 18.661 19.000 0.229 0.000 0.818 165 A HN 0.312 nan 8.150 nan 0.000 0.443 166 R N -0.345 120.046 120.500 -0.182 0.000 2.083 166 R HA -0.129 4.221 4.340 0.018 0.000 0.237 166 R C 2.170 178.290 176.300 -0.301 0.000 1.137 166 R CA 1.587 57.548 56.100 -0.232 0.000 0.951 166 R CB -0.254 29.878 30.300 -0.280 0.000 0.851 166 R HN 0.330 nan 8.270 nan 0.000 0.434 167 K N 0.736 120.854 120.400 -0.469 0.000 2.057 167 K HA -0.118 4.212 4.320 0.018 0.000 0.207 167 K C 2.180 178.611 176.600 -0.281 0.000 1.049 167 K CA 1.227 57.243 56.287 -0.450 0.000 0.931 167 K CB -0.313 31.797 32.500 -0.650 0.000 0.714 167 K HN 0.229 nan 8.250 nan 0.000 0.440 168 L N 0.235 121.288 121.223 -0.283 0.000 2.109 168 L HA -0.071 4.280 4.340 0.018 0.000 0.207 168 L C 2.352 179.154 176.870 -0.113 0.000 1.086 168 L CA 0.808 55.497 54.840 -0.251 0.000 0.760 168 L CB -0.199 41.527 42.059 -0.555 0.000 0.910 168 L HN 0.052 nan 8.230 nan 0.000 0.437 169 I N -0.780 119.740 120.570 -0.083 0.000 2.716 169 I HA 0.007 4.187 4.170 0.018 0.000 0.259 169 I C 1.178 177.275 176.117 -0.033 0.000 1.172 169 I CA 0.723 62.017 61.300 -0.010 0.000 1.478 169 I CB -0.113 37.903 38.000 0.027 0.000 1.104 169 I HN 0.395 nan 8.210 nan 0.000 0.439 170 G N 1.984 110.739 108.800 -0.075 0.000 2.370 170 G HA2 -0.216 3.755 3.960 0.018 0.000 0.268 170 G HA3 -0.216 3.755 3.960 0.018 0.000 0.268 170 G C -0.461 174.406 174.900 -0.055 0.000 1.122 170 G CA 0.068 45.127 45.100 -0.069 0.000 0.963 170 G HN 0.365 nan 8.290 nan 0.000 0.500 171 D N -0.232 120.127 120.400 -0.069 0.000 2.365 171 D HA 0.413 5.064 4.640 0.018 0.000 0.235 171 D C -1.139 175.120 176.300 -0.069 0.000 1.368 171 D CA -1.486 52.484 54.000 -0.049 0.000 1.001 171 D CB 1.659 42.444 40.800 -0.024 0.000 1.364 171 D HN 0.025 nan 8.370 nan 0.000 0.577 172 P HA 0.022 nan 4.420 nan 0.000 0.233 172 P C 0.477 177.751 177.300 -0.043 0.000 1.167 172 P CA 0.427 63.488 63.100 -0.064 0.000 0.770 172 P CB 0.495 32.168 31.700 -0.045 0.000 0.837 173 N N -0.535 118.147 118.700 -0.029 0.000 2.280 173 N HA 0.049 4.800 4.740 0.018 0.000 0.192 173 N C 0.591 176.090 175.510 -0.018 0.000 1.109 173 N CA -0.253 52.787 53.050 -0.017 0.000 0.855 173 N CB 0.026 38.510 38.487 -0.003 0.000 0.974 173 N HN 0.157 nan 8.380 nan 0.000 0.482 174 L N 2.067 123.273 121.223 -0.029 0.000 2.559 174 L HA -0.055 4.296 4.340 0.018 0.000 0.282 174 L C 0.281 177.122 176.870 -0.049 0.000 1.232 174 L CA 0.951 55.781 54.840 -0.018 0.000 0.885 174 L CB 0.362 42.408 42.059 -0.020 0.000 1.131 174 L HN -0.006 nan 8.230 nan 0.000 0.498 175 E N 3.243 123.443 120.200 -0.000 0.000 2.369 175 E HA 0.368 4.728 4.350 0.018 0.000 0.270 175 E C -1.291 175.409 176.600 0.167 0.000 0.909 175 E CA -0.604 55.791 56.400 -0.008 0.000 0.775 175 E CB 1.518 31.243 29.700 0.041 0.000 1.270 175 E HN 0.192 nan 8.360 nan 0.000 0.445 176 F N 1.183 121.195 119.950 0.103 0.000 2.420 176 F HA 0.078 4.610 4.527 0.009 0.000 0.352 176 F C 1.614 177.492 175.800 0.129 0.000 1.108 176 F CA -1.014 57.073 58.000 0.146 0.000 1.162 176 F CB 0.702 39.813 39.000 0.185 0.000 1.118 176 F HN 0.219 nan 8.300 nan 0.000 0.510 177 V N 0.428 120.529 119.914 0.312 0.000 3.608 177 V HA 0.670 4.801 4.120 0.018 0.000 0.269 177 V C 0.508 176.694 176.094 0.153 0.000 1.245 177 V CA 0.566 62.982 62.300 0.194 0.000 1.138 177 V CB -0.765 31.147 31.823 0.149 0.000 0.841 177 V HN 0.746 nan 8.190 nan 0.000 0.451 178 A N 0.116 123.040 122.820 0.173 0.000 2.594 178 A HA 0.762 5.092 4.320 0.018 0.000 0.296 178 A C -1.129 176.527 177.584 0.122 0.000 1.056 178 A CA -0.536 51.569 52.037 0.113 0.000 0.693 178 A CB 1.466 20.498 19.000 0.053 0.000 1.278 178 A HN 0.230 nan 8.150 nan 0.000 0.408 179 M N 2.832 122.485 119.600 0.088 0.000 2.314 179 M HA 0.626 5.117 4.480 0.018 0.000 0.342 179 M C -2.042 174.239 176.300 -0.032 0.000 1.171 179 M CA -1.782 53.562 55.300 0.072 0.000 1.098 179 M CB 0.517 33.172 32.600 0.093 0.000 1.559 179 M HN 0.605 nan 8.290 nan 0.000 0.459 180 P HA 0.350 nan 4.420 nan 0.000 0.277 180 P C -1.519 175.598 177.300 -0.304 0.000 1.240 180 P CA -0.598 62.321 63.100 -0.301 0.000 0.798 180 P CB 0.419 31.754 31.700 -0.608 0.000 0.979 181 A N 2.939 125.564 122.820 -0.325 0.000 2.522 181 A HA 0.307 4.637 4.320 0.018 0.000 0.256 181 A C 0.262 177.648 177.584 -0.331 0.000 1.086 181 A CA -0.006 51.871 52.037 -0.268 0.000 0.763 181 A CB -0.826 18.037 19.000 -0.227 0.000 1.024 181 A HN 0.509 nan 8.150 nan 0.000 0.502 182 L N 2.052 123.117 121.223 -0.264 0.000 2.330 182 L HA 0.624 4.975 4.340 0.018 0.000 0.271 182 L C 0.820 177.563 176.870 -0.211 0.000 1.013 182 L CA -0.897 53.764 54.840 -0.298 0.000 0.816 182 L CB 1.771 43.634 42.059 -0.328 0.000 1.287 182 L HN 0.767 nan 8.230 nan 0.000 0.435 183 A N 2.978 125.674 122.820 -0.206 0.000 2.524 183 A HA 0.366 4.696 4.320 0.018 0.000 0.250 183 A C -2.237 175.284 177.584 -0.106 0.000 1.078 183 A CA -0.855 51.101 52.037 -0.134 0.000 0.761 183 A CB -0.801 18.133 19.000 -0.111 0.000 1.012 183 A HN 0.393 nan 8.150 nan 0.000 0.500 184 P HA 0.162 nan 4.420 nan 0.000 0.264 184 P C -2.413 174.865 177.300 -0.037 0.000 1.183 184 P CA -0.655 62.413 63.100 -0.054 0.000 0.763 184 P CB -0.411 31.262 31.700 -0.045 0.000 0.807 185 P HA 0.006 nan 4.420 nan 0.000 0.264 185 P C 0.319 177.619 177.300 0.000 0.000 1.183 185 P CA 0.560 63.659 63.100 -0.003 0.000 0.763 185 P CB 0.450 32.157 31.700 0.011 0.000 0.807 186 E N 0.373 120.578 120.200 0.009 0.000 2.460 186 E HA 0.197 4.558 4.350 0.018 0.000 0.200 186 E C 0.185 176.794 176.600 0.015 0.000 1.011 186 E CA -0.005 56.401 56.400 0.010 0.000 0.912 186 E CB 0.684 30.392 29.700 0.012 0.000 0.953 186 E HN 0.151 nan 8.360 nan 0.000 0.494 187 V N 0.420 120.347 119.914 0.021 0.000 3.120 187 V HA 0.253 4.383 4.120 0.018 0.000 0.303 187 V C -1.258 174.849 176.094 0.021 0.000 1.238 187 V CA -1.011 61.302 62.300 0.021 0.000 1.008 187 V CB 2.227 34.066 31.823 0.026 0.000 1.064 187 V HN -0.196 nan 8.190 nan 0.000 0.434 188 V N 5.765 125.687 119.914 0.013 0.000 2.530 188 V HA 0.408 4.539 4.120 0.018 0.000 0.282 188 V C 0.231 176.324 176.094 -0.001 0.000 1.048 188 V CA -0.201 62.103 62.300 0.007 0.000 0.997 188 V CB 1.228 33.050 31.823 -0.002 0.000 0.987 188 V HN 0.882 nan 8.190 nan 0.000 0.477 189 M N 4.533 124.127 119.600 -0.010 0.000 2.088 189 M HA 0.360 4.851 4.480 0.018 0.000 0.346 189 M C -0.205 176.042 176.300 -0.088 0.000 1.111 189 M CA -0.311 54.953 55.300 -0.059 0.000 1.017 189 M CB 0.718 33.259 32.600 -0.098 0.000 1.568 189 M HN 0.709 nan 8.290 nan 0.000 0.445 190 D N 6.977 127.323 120.400 -0.091 0.000 2.520 190 D HA 0.022 4.673 4.640 0.018 0.000 0.243 190 D C -1.753 174.471 176.300 -0.127 0.000 1.160 190 D CA -1.129 52.815 54.000 -0.094 0.000 0.877 190 D CB 1.205 41.947 40.800 -0.096 0.000 1.150 190 D HN 0.427 nan 8.370 nan 0.000 0.494 191 P HA -0.069 nan 4.420 nan 0.000 0.217 191 P C 0.909 178.162 177.300 -0.078 0.000 1.150 191 P CA 1.194 64.251 63.100 -0.072 0.000 0.832 191 P CB 0.111 31.793 31.700 -0.030 0.000 0.787 192 A N -0.253 122.517 122.820 -0.085 0.000 1.929 192 A HA -0.094 4.237 4.320 0.018 0.000 0.216 192 A C 2.281 179.778 177.584 -0.145 0.000 1.176 192 A CA 0.933 52.916 52.037 -0.091 0.000 0.628 192 A CB -1.539 17.414 19.000 -0.079 0.000 0.816 192 A HN 0.101 nan 8.150 nan 0.000 0.444 193 L N -0.684 120.416 121.223 -0.204 0.000 2.046 193 L HA -0.209 4.142 4.340 0.018 0.000 0.208 193 L C 2.968 179.600 176.870 -0.397 0.000 1.077 193 L CA 1.543 56.163 54.840 -0.367 0.000 0.747 193 L CB -0.536 41.317 42.059 -0.344 0.000 0.896 193 L HN 0.466 nan 8.230 nan 0.000 0.432 194 A N -0.510 122.166 122.820 -0.239 0.000 1.930 194 A HA -0.135 4.195 4.320 0.018 0.000 0.217 194 A C 2.430 180.045 177.584 0.051 0.000 1.175 194 A CA 1.527 53.486 52.037 -0.130 0.000 0.627 194 A CB -0.575 18.197 19.000 -0.381 0.000 0.815 194 A HN 0.499 nan 8.150 nan 0.000 0.443 195 A N -0.826 122.003 122.820 0.016 0.000 1.877 195 A HA -0.213 4.117 4.320 0.018 0.000 0.216 195 A C 2.204 179.832 177.584 0.073 0.000 1.186 195 A CA 1.732 53.805 52.037 0.060 0.000 0.620 195 A CB -0.638 18.372 19.000 0.017 0.000 0.822 195 A HN 0.627 nan 8.150 nan 0.000 0.443 196 Q N -1.314 118.482 119.800 -0.007 0.000 2.014 196 Q HA -0.262 4.089 4.340 0.018 0.000 0.207 196 Q C 1.947 178.028 176.000 0.135 0.000 0.993 196 Q CA 2.354 58.160 55.803 0.005 0.000 0.850 196 Q CB -0.375 28.272 28.738 -0.151 0.000 0.916 196 Q HN 0.699 nan 8.270 nan 0.000 0.417 197 Y N 1.066 121.415 120.300 0.081 0.000 2.165 197 Y HA -0.204 4.355 4.550 0.016 0.000 0.286 197 Y C 2.233 178.212 175.900 0.131 0.000 1.155 197 Y CA 1.554 59.713 58.100 0.097 0.000 1.164 197 Y CB -0.596 37.917 38.460 0.089 0.000 0.978 197 Y HN 0.319 nan 8.280 nan 0.000 0.513 198 E N -1.420 118.964 120.200 0.306 0.000 2.110 198 E HA -0.225 4.135 4.350 0.018 0.000 0.193 198 E C 2.171 178.897 176.600 0.210 0.000 0.988 198 E CA 1.090 57.634 56.400 0.241 0.000 0.804 198 E CB -0.322 29.512 29.700 0.224 0.000 0.745 198 E HN 0.552 nan 8.360 nan 0.000 0.458 199 H N 0.675 119.811 119.070 0.110 0.000 2.389 199 H HA -0.111 4.455 4.556 0.017 0.000 0.299 199 H C 1.152 176.526 175.328 0.077 0.000 1.081 199 H CA 1.324 57.419 56.048 0.078 0.000 1.345 199 H CB 0.378 30.174 29.762 0.057 0.000 1.393 199 H HN 0.107 nan 8.280 nan 0.000 0.520 200 D N 0.786 121.245 120.400 0.098 0.000 2.104 200 D HA -0.147 4.504 4.640 0.018 0.000 0.194 200 D C 2.562 178.862 176.300 0.001 0.000 0.994 200 D CA 0.760 54.785 54.000 0.041 0.000 0.830 200 D CB -0.362 40.521 40.800 0.139 0.000 0.959 200 D HN 0.366 nan 8.370 nan 0.000 0.452 201 L N 0.953 122.206 121.223 0.049 0.000 2.046 201 L HA -0.191 4.159 4.340 0.018 0.000 0.208 201 L C 2.592 179.454 176.870 -0.013 0.000 1.077 201 L CA 1.306 56.165 54.840 0.032 0.000 0.747 201 L CB -0.479 41.636 42.059 0.093 0.000 0.896 201 L HN -0.049 nan 8.230 nan 0.000 0.432 202 E N -0.743 119.438 120.200 -0.031 0.000 2.077 202 E HA -0.158 4.203 4.350 0.018 0.000 0.193 202 E C 2.162 178.705 176.600 -0.096 0.000 0.989 202 E CA 1.305 57.672 56.400 -0.055 0.000 0.800 202 E CB -0.738 28.936 29.700 -0.045 0.000 0.746 202 E HN 0.413 nan 8.360 nan 0.000 0.452 203 V N 0.658 120.472 119.914 -0.167 0.000 2.548 203 V HA -0.084 4.046 4.120 0.018 0.000 0.249 203 V C 2.514 178.560 176.094 -0.081 0.000 1.055 203 V CA 1.471 63.681 62.300 -0.151 0.000 1.065 203 V CB -0.830 30.852 31.823 -0.235 0.000 0.681 203 V HN 0.503 nan 8.190 nan 0.000 0.462 204 A N -0.208 122.572 122.820 -0.065 0.000 1.930 204 A HA -0.259 4.071 4.320 0.018 0.000 0.217 204 A C 2.231 179.794 177.584 -0.036 0.000 1.175 204 A CA 1.804 53.816 52.037 -0.042 0.000 0.627 204 A CB -0.522 18.454 19.000 -0.040 0.000 0.815 204 A HN 0.615 nan 8.150 nan 0.000 0.443 205 Q N 0.313 120.090 119.800 -0.038 0.000 2.012 205 Q HA -0.291 4.059 4.340 0.018 0.000 0.211 205 Q C 2.039 178.024 176.000 -0.024 0.000 1.009 205 Q CA 3.435 59.219 55.803 -0.031 0.000 0.866 205 Q CB -0.733 27.986 28.738 -0.031 0.000 0.945 205 Q HN 0.664 nan 8.270 nan 0.000 0.414 206 T N -2.925 111.613 114.554 -0.026 0.000 2.995 206 T HA -0.018 4.342 4.350 0.018 0.000 0.269 206 T C 1.680 176.370 174.700 -0.016 0.000 1.091 206 T CA 1.429 63.517 62.100 -0.019 0.000 1.128 206 T CB -0.339 68.518 68.868 -0.020 0.000 0.891 206 T HN 0.308 nan 8.240 nan 0.000 0.492 207 T N 1.127 115.669 114.554 -0.019 0.000 3.067 207 T HA 0.428 4.789 4.350 0.018 0.000 0.261 207 T C 2.254 176.949 174.700 -0.008 0.000 1.110 207 T CA 0.594 62.686 62.100 -0.014 0.000 1.113 207 T CB -0.305 68.552 68.868 -0.018 0.000 0.917 207 T HN 0.589 nan 8.240 nan 0.000 0.499 208 A N 1.749 124.566 122.820 -0.006 0.000 1.935 208 A HA 0.296 4.626 4.320 0.018 0.000 0.214 208 A C 1.261 178.848 177.584 0.006 0.000 1.178 208 A CA 0.204 52.244 52.037 0.005 0.000 0.640 208 A CB -0.509 18.499 19.000 0.013 0.000 0.825 208 A HN 0.602 nan 8.150 nan 0.000 0.447 209 L N 0.868 122.091 121.223 -0.000 0.000 2.315 209 L HA 0.455 4.806 4.340 0.018 0.000 0.283 209 L C -2.483 174.387 176.870 -0.001 0.000 1.089 209 L CA -1.831 53.008 54.840 -0.001 0.000 0.833 209 L CB 0.202 42.257 42.059 -0.006 0.000 1.170 209 L HN 0.026 nan 8.230 nan 0.000 0.442 210 P HA 0.172 nan 4.420 nan 0.000 0.272 210 P C -0.985 176.314 177.300 -0.002 0.000 1.240 210 P CA -0.212 62.888 63.100 -0.001 0.000 0.791 210 P CB 0.641 32.341 31.700 0.000 0.000 0.978 211 D N -0.022 120.377 120.400 -0.002 0.000 3.133 211 D HA 0.120 4.771 4.640 0.018 0.000 0.288 211 D C 0.080 176.379 176.300 -0.002 0.000 1.346 211 D CA -0.053 53.946 54.000 -0.002 0.000 0.934 211 D CB -0.150 40.649 40.800 -0.001 0.000 1.042 211 D HN 0.395 nan 8.370 nan 0.000 0.506 212 E N 1.377 121.575 120.200 -0.002 0.000 2.129 212 E HA 0.058 4.418 4.350 0.018 0.000 0.283 212 E C -0.033 176.565 176.600 -0.003 0.000 1.080 212 E CA -0.440 55.959 56.400 -0.003 0.000 0.867 212 E CB 0.435 30.133 29.700 -0.003 0.000 1.056 212 E HN -0.070 nan 8.360 nan 0.000 0.404 213 D N 3.613 124.011 120.400 -0.003 0.000 2.335 213 D HA 0.044 4.695 4.640 0.018 0.000 0.236 213 D C 0.243 176.541 176.300 -0.003 0.000 1.297 213 D CA 0.785 54.784 54.000 -0.003 0.000 0.906 213 D CB 0.403 41.201 40.800 -0.002 0.000 1.164 213 D HN 0.634 nan 8.370 nan 0.000 0.469 214 D N -0.493 119.905 120.400 -0.003 0.000 4.036 214 D HA -0.198 4.453 4.640 0.018 0.000 0.184 214 D C -0.966 175.332 176.300 -0.004 0.000 1.167 214 D CA 0.832 54.830 54.000 -0.004 0.000 1.062 214 D CB -0.470 40.328 40.800 -0.004 0.000 0.622 214 D HN 0.670 nan 8.370 nan 0.000 0.716 215 D N 0.137 120.534 120.400 -0.005 0.000 7.547 215 D HA -0.142 4.509 4.640 0.018 0.000 0.255 215 D C -0.113 176.185 176.300 -0.004 0.000 2.090 215 D CA 0.966 54.963 54.000 -0.005 0.000 1.914 215 D CB -0.649 40.148 40.800 -0.005 0.000 0.809 215 D HN 0.395 nan 8.370 nan 0.000 0.513 216 L N 0.000 121.220 121.223 -0.005 0.000 2.949 216 L HA 0.000 4.351 4.340 0.018 0.000 0.249 216 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 216 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502