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 1lj9_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDILREIGMI ARALDSISNI EFKELSLTRG QYLYLVRVCE NPGIIQEKIA DATA SEQUENCE ELIKVDRTTA ARAIKRLEEQ GFIYRQEDAS NKKIKRIYAT EKGKNVYPII DATA SEQUENCE VRENQHSNQV ALQGLSEVEI SQLADYLVRM RKNVSEDWEF VK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.692 174.700 -0.014 0.000 1.109 2 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 3 D N 2.715 123.107 120.400 -0.012 0.000 2.365 3 D HA 0.214 4.846 4.640 -0.013 0.000 0.237 3 D C 1.704 177.996 176.300 -0.013 0.000 1.190 3 D CA -0.479 53.514 54.000 -0.012 0.000 0.867 3 D CB 0.363 41.157 40.800 -0.010 0.000 1.050 3 D HN 0.418 nan 8.370 nan 0.000 0.491 4 I N 3.925 124.485 120.570 -0.016 0.000 2.118 4 I HA -0.295 3.867 4.170 -0.013 0.000 0.241 4 I C 2.264 178.374 176.117 -0.012 0.000 1.070 4 I CA 0.990 62.280 61.300 -0.016 0.000 1.327 4 I CB -0.639 37.347 38.000 -0.023 0.000 1.034 4 I HN 0.558 nan 8.210 nan 0.000 0.405 5 L N -0.058 121.157 121.223 -0.012 0.000 2.141 5 L HA -0.177 4.156 4.340 -0.013 0.000 0.209 5 L C 2.759 179.621 176.870 -0.013 0.000 1.094 5 L CA 0.965 55.798 54.840 -0.012 0.000 0.763 5 L CB -0.571 41.481 42.059 -0.012 0.000 0.908 5 L HN 0.285 nan 8.230 nan 0.000 0.437 6 R N 0.254 120.747 120.500 -0.011 0.000 2.075 6 R HA -0.155 4.177 4.340 -0.013 0.000 0.232 6 R C 2.130 178.423 176.300 -0.011 0.000 1.126 6 R CA 1.192 57.286 56.100 -0.011 0.000 0.963 6 R CB 0.046 30.340 30.300 -0.009 0.000 0.858 6 R HN 0.276 nan 8.270 nan 0.000 0.435 7 E N 0.783 120.977 120.200 -0.010 0.000 2.077 7 E HA -0.191 4.152 4.350 -0.013 0.000 0.193 7 E C 2.104 178.699 176.600 -0.009 0.000 0.989 7 E CA 1.249 57.644 56.400 -0.009 0.000 0.800 7 E CB -0.207 29.488 29.700 -0.007 0.000 0.746 7 E HN 0.471 nan 8.360 nan 0.000 0.452 8 I N 0.842 121.407 120.570 -0.009 0.000 2.208 8 I HA -0.217 3.945 4.170 -0.013 0.000 0.245 8 I C 2.493 178.602 176.117 -0.014 0.000 1.097 8 I CA 1.404 62.699 61.300 -0.010 0.000 1.363 8 I CB -0.557 37.437 38.000 -0.011 0.000 1.051 8 I HN 0.130 nan 8.210 nan 0.000 0.413 9 G N 0.288 109.079 108.800 -0.016 0.000 2.418 9 G HA2 -0.233 3.719 3.960 -0.013 0.000 0.217 9 G HA3 -0.233 3.719 3.960 -0.013 0.000 0.217 9 G C 1.736 176.628 174.900 -0.013 0.000 1.158 9 G CA 0.452 45.541 45.100 -0.018 0.000 0.771 9 G HN 0.221 nan 8.290 nan 0.000 0.545 10 M N -0.122 119.471 119.600 -0.012 0.000 2.175 10 M HA 0.083 4.555 4.480 -0.013 0.000 0.264 10 M C 2.530 178.823 176.300 -0.011 0.000 1.063 10 M CA 1.048 56.341 55.300 -0.010 0.000 1.119 10 M CB -0.260 32.334 32.600 -0.010 0.000 1.377 10 M HN 0.207 nan 8.290 nan 0.000 0.415 11 I N -0.094 120.469 120.570 -0.011 0.000 2.179 11 I HA -0.265 3.897 4.170 -0.013 0.000 0.242 11 I C 2.682 178.794 176.117 -0.009 0.000 1.088 11 I CA 1.302 62.595 61.300 -0.012 0.000 1.357 11 I CB -0.606 37.388 38.000 -0.010 0.000 1.051 11 I HN 0.247 nan 8.210 nan 0.000 0.409 12 A N 0.840 123.656 122.820 -0.007 0.000 1.902 12 A HA -0.203 4.109 4.320 -0.013 0.000 0.217 12 A C 2.407 179.995 177.584 0.006 0.000 1.181 12 A CA 1.554 53.591 52.037 -0.001 0.000 0.623 12 A CB -0.569 18.425 19.000 -0.011 0.000 0.818 12 A HN 0.323 nan 8.150 nan 0.000 0.443 13 R N -0.774 119.726 120.500 -0.001 0.000 2.115 13 R HA 0.014 4.346 4.340 -0.013 0.000 0.226 13 R C 2.433 178.732 176.300 -0.001 0.000 1.100 13 R CA 0.990 57.091 56.100 0.002 0.000 0.980 13 R CB -0.364 29.935 30.300 -0.002 0.000 0.875 13 R HN 0.518 nan 8.270 nan 0.000 0.445 14 A N 1.192 124.007 122.820 -0.009 0.000 1.930 14 A HA -0.087 4.225 4.320 -0.013 0.000 0.217 14 A C 2.133 179.701 177.584 -0.027 0.000 1.175 14 A CA 0.960 52.986 52.037 -0.018 0.000 0.627 14 A CB -0.400 18.588 19.000 -0.021 0.000 0.815 14 A HN 0.151 nan 8.150 nan 0.000 0.443 15 L N -0.654 120.557 121.223 -0.020 0.000 2.046 15 L HA -0.201 4.131 4.340 -0.013 0.000 0.208 15 L C 2.366 179.221 176.870 -0.025 0.000 1.077 15 L CA 1.822 56.644 54.840 -0.030 0.000 0.747 15 L CB -0.529 41.529 42.059 -0.001 0.000 0.896 15 L HN 0.488 nan 8.230 nan 0.000 0.432 16 D N -0.594 119.819 120.400 0.023 0.000 2.117 16 D HA -0.164 4.468 4.640 -0.013 0.000 0.197 16 D C 2.195 178.502 176.300 0.012 0.000 0.987 16 D CA 1.376 55.413 54.000 0.061 0.000 0.829 16 D CB 0.204 41.047 40.800 0.072 0.000 0.961 16 D HN 0.096 nan 8.370 nan 0.000 0.460 17 S N -0.521 115.173 115.700 -0.010 0.000 2.368 17 S HA -0.095 4.367 4.470 -0.013 0.000 0.225 17 S C 2.075 176.638 174.600 -0.062 0.000 1.030 17 S CA 0.665 58.851 58.200 -0.023 0.000 0.999 17 S CB -0.250 62.939 63.200 -0.019 0.000 0.844 17 S HN 0.344 nan 8.310 nan 0.000 0.459 18 I N 1.345 121.859 120.570 -0.093 0.000 2.226 18 I HA -0.159 4.003 4.170 -0.013 0.000 0.245 18 I C 2.347 178.308 176.117 -0.261 0.000 1.100 18 I CA 0.936 62.147 61.300 -0.147 0.000 1.374 18 I CB -0.401 37.511 38.000 -0.147 0.000 1.057 18 I HN 0.208 nan 8.210 nan 0.000 0.413 19 S N 0.853 116.352 115.700 -0.335 0.000 2.399 19 S HA -0.135 4.327 4.470 -0.013 0.000 0.231 19 S C 1.662 176.081 174.600 -0.301 0.000 1.022 19 S CA 1.100 58.929 58.200 -0.618 0.000 0.983 19 S CB -0.370 62.493 63.200 -0.561 0.000 0.803 19 S HN 0.436 nan 8.310 nan 0.000 0.480 20 N N 1.222 119.864 118.700 -0.098 0.000 2.453 20 N HA 0.084 4.816 4.740 -0.013 0.000 0.183 20 N C 1.357 176.855 175.510 -0.019 0.000 1.041 20 N CA 0.730 53.780 53.050 0.000 0.000 0.900 20 N CB -0.198 38.303 38.487 0.022 0.000 0.961 20 N HN 0.450 nan 8.380 nan 0.000 0.443 21 I N 0.500 121.021 120.570 -0.081 0.000 2.685 21 I HA -0.042 4.121 4.170 -0.013 0.000 0.251 21 I C 1.660 177.734 176.117 -0.071 0.000 1.102 21 I CA 0.504 61.768 61.300 -0.060 0.000 1.442 21 I CB 0.011 37.971 38.000 -0.067 0.000 1.194 21 I HN 0.010 nan 8.210 nan 0.000 0.448 22 E N 0.626 120.719 120.200 -0.179 0.000 2.274 22 E HA -0.095 4.247 4.350 -0.013 0.000 0.194 22 E C 1.156 177.773 176.600 0.029 0.000 0.996 22 E CA 1.012 57.316 56.400 -0.161 0.000 0.840 22 E CB 0.132 29.644 29.700 -0.312 0.000 0.772 22 E HN 0.369 nan 8.360 nan 0.000 0.491 23 F N 0.929 120.847 119.950 -0.054 0.000 2.664 23 F HA 0.207 4.726 4.527 -0.014 0.000 0.303 23 F C 1.877 177.683 175.800 0.010 0.000 1.092 23 F CA -0.419 57.558 58.000 -0.039 0.000 1.305 23 F CB -0.151 38.804 39.000 -0.075 0.000 1.054 23 F HN -0.132 nan 8.300 nan 0.000 0.565 24 K N 0.736 121.241 120.400 0.174 0.000 2.063 24 K HA -0.171 4.141 4.320 -0.013 0.000 0.208 24 K C 1.557 178.230 176.600 0.121 0.000 1.048 24 K CA 1.540 57.901 56.287 0.124 0.000 0.928 24 K CB 0.115 32.659 32.500 0.073 0.000 0.713 24 K HN -0.013 nan 8.250 nan 0.000 0.442 25 E N 0.455 120.724 120.200 0.114 0.000 2.418 25 E HA -0.091 4.251 4.350 -0.013 0.000 0.197 25 E C 1.520 178.192 176.600 0.120 0.000 1.026 25 E CA 0.655 57.114 56.400 0.099 0.000 0.862 25 E CB 0.173 29.920 29.700 0.079 0.000 0.799 25 E HN 0.430 nan 8.360 nan 0.000 0.518 26 L N -0.371 120.940 121.223 0.147 0.000 2.693 26 L HA 0.131 4.463 4.340 -0.013 0.000 0.235 26 L C 0.308 177.321 176.870 0.239 0.000 1.127 26 L CA -0.121 54.817 54.840 0.163 0.000 0.914 26 L CB 0.184 42.283 42.059 0.067 0.000 1.193 26 L HN -0.180 nan 8.230 nan 0.000 0.502 27 S N 0.929 116.749 115.700 0.200 0.000 3.682 27 S HA -0.157 4.305 4.470 -0.013 0.000 0.354 27 S C 0.465 175.160 174.600 0.158 0.000 1.034 27 S CA 0.445 58.776 58.200 0.219 0.000 1.084 27 S CB -1.420 61.961 63.200 0.301 0.000 0.903 27 S HN 0.373 nan 8.310 nan 0.000 0.470 28 L N 0.633 121.910 121.223 0.089 0.000 3.288 28 L HA 0.176 4.508 4.340 -0.013 0.000 0.293 28 L C 1.247 178.264 176.870 0.245 0.000 1.294 28 L CA 0.056 54.903 54.840 0.011 0.000 1.006 28 L CB 0.369 42.285 42.059 -0.239 0.000 1.407 28 L HN 0.529 nan 8.230 nan 0.000 0.592 29 T N -2.987 111.707 114.554 0.233 0.000 2.729 29 T HA 0.309 4.651 4.350 -0.013 0.000 0.298 29 T C 0.881 175.713 174.700 0.221 0.000 1.013 29 T CA -0.430 61.823 62.100 0.254 0.000 0.957 29 T CB 0.620 69.586 68.868 0.164 0.000 1.130 29 T HN 0.344 nan 8.240 nan 0.000 0.526 30 R N 0.085 120.700 120.500 0.191 0.000 3.416 30 R HA -0.189 4.143 4.340 -0.013 0.000 0.263 30 R C 1.231 177.628 176.300 0.163 0.000 1.053 30 R CA 0.480 56.668 56.100 0.146 0.000 0.705 30 R CB -2.376 27.981 30.300 0.095 0.000 1.124 30 R HN 1.566 nan 8.270 nan 0.000 0.444 31 G N -0.571 108.370 108.800 0.235 0.000 2.189 31 G HA2 -0.390 3.562 3.960 -0.013 0.000 0.267 31 G HA3 -0.390 3.562 3.960 -0.013 0.000 0.267 31 G C 0.917 175.843 174.900 0.044 0.000 0.975 31 G CA 0.581 45.726 45.100 0.074 0.000 0.644 31 G HN 0.418 nan 8.290 nan 0.000 0.537 32 Q N -0.627 119.269 119.800 0.159 0.000 2.152 32 Q HA -0.178 4.154 4.340 -0.013 0.000 0.206 32 Q C 2.306 178.333 176.000 0.046 0.000 0.985 32 Q CA 2.292 58.164 55.803 0.115 0.000 0.863 32 Q CB -0.438 28.324 28.738 0.039 0.000 0.904 32 Q HN 1.073 nan 8.270 nan 0.000 0.422 33 Y N -0.935 119.364 120.300 -0.002 0.000 2.333 33 Y HA -0.099 4.443 4.550 -0.013 0.000 0.290 33 Y C 1.953 177.840 175.900 -0.021 0.000 1.144 33 Y CA 0.572 58.610 58.100 -0.102 0.000 1.228 33 Y CB -1.004 37.350 38.460 -0.176 0.000 0.985 33 Y HN -0.059 nan 8.280 nan 0.000 0.542 34 L N -0.863 119.879 121.223 -0.801 0.000 2.046 34 L HA -0.208 4.124 4.340 -0.013 0.000 0.208 34 L C 2.233 178.863 176.870 -0.400 0.000 1.077 34 L CA 1.670 56.127 54.840 -0.638 0.000 0.747 34 L CB -0.762 40.836 42.059 -0.768 0.000 0.896 34 L HN 0.214 nan 8.230 nan 0.000 0.432 35 Y N -0.911 119.269 120.300 -0.200 0.000 2.200 35 Y HA -0.243 4.299 4.550 -0.012 0.000 0.290 35 Y C 2.309 178.153 175.900 -0.093 0.000 1.137 35 Y CA 0.998 59.026 58.100 -0.119 0.000 1.163 35 Y CB -0.371 38.029 38.460 -0.099 0.000 0.988 35 Y HN 0.055 nan 8.280 nan 0.000 0.518 36 L N -0.580 120.671 121.223 0.046 0.000 2.083 36 L HA -0.135 4.197 4.340 -0.013 0.000 0.209 36 L C 2.123 179.006 176.870 0.022 0.000 1.083 36 L CA 1.350 56.196 54.840 0.009 0.000 0.752 36 L CB -0.826 41.192 42.059 -0.069 0.000 0.899 36 L HN 0.045 nan 8.230 nan 0.000 0.433 37 V N -0.002 119.948 119.914 0.059 0.000 2.295 37 V HA -0.253 3.860 4.120 -0.013 0.000 0.246 37 V C 2.814 178.922 176.094 0.023 0.000 1.049 37 V CA 1.727 64.119 62.300 0.153 0.000 1.024 37 V CB -0.739 31.186 31.823 0.169 0.000 0.648 37 V HN 0.438 nan 8.190 nan 0.000 0.447 38 R N -0.293 120.184 120.500 -0.039 0.000 2.092 38 R HA -0.052 4.280 4.340 -0.013 0.000 0.231 38 R C 2.184 178.436 176.300 -0.081 0.000 1.119 38 R CA 1.019 57.081 56.100 -0.063 0.000 0.970 38 R CB -0.972 29.272 30.300 -0.093 0.000 0.864 38 R HN 0.456 nan 8.270 nan 0.000 0.440 39 V N 0.228 120.096 119.914 -0.077 0.000 2.358 39 V HA -0.251 3.861 4.120 -0.013 0.000 0.246 39 V C 2.521 178.522 176.094 -0.154 0.000 1.047 39 V CA 1.516 63.754 62.300 -0.104 0.000 1.035 39 V CB -0.481 31.300 31.823 -0.069 0.000 0.658 39 V HN 0.300 nan 8.190 nan 0.000 0.452 40 C N -0.002 119.162 119.300 -0.227 0.000 2.425 40 C HA -0.123 4.329 4.460 -0.013 0.000 0.277 40 C C 2.543 177.299 174.990 -0.390 0.000 1.280 40 C CA 0.848 59.611 59.018 -0.425 0.000 1.744 40 C CB -1.028 26.132 27.740 -0.966 0.000 1.989 40 C HN 0.618 nan 8.230 nan 0.000 0.491 41 E N 0.395 120.434 120.200 -0.269 0.000 2.358 41 E HA -0.010 4.332 4.350 -0.013 0.000 0.195 41 E C 0.058 176.606 176.600 -0.087 0.000 1.010 41 E CA 0.516 56.837 56.400 -0.131 0.000 0.856 41 E CB 0.005 29.686 29.700 -0.031 0.000 0.795 41 E HN 0.651 nan 8.360 nan 0.000 0.504 42 N N 1.362 120.000 118.700 -0.104 0.000 2.733 42 N HA 0.188 4.920 4.740 -0.013 0.000 0.271 42 N C -2.834 172.604 175.510 -0.119 0.000 1.720 42 N CA -1.115 51.882 53.050 -0.088 0.000 0.803 42 N CB 1.402 39.841 38.487 -0.080 0.000 1.208 42 N HN -0.063 nan 8.380 nan 0.000 0.498 43 P HA 0.054 nan 4.420 nan 0.000 0.262 43 P C 1.024 178.213 177.300 -0.185 0.000 1.182 43 P CA 1.029 64.080 63.100 -0.081 0.000 0.761 43 P CB 0.476 32.222 31.700 0.077 0.000 0.795 44 G N 2.756 111.182 108.800 -0.624 0.000 2.157 44 G HA2 -0.269 3.684 3.960 -0.013 0.000 0.248 44 G HA3 -0.269 3.684 3.960 -0.013 0.000 0.248 44 G C 0.246 174.926 174.900 -0.368 0.000 0.979 44 G CA -0.224 44.504 45.100 -0.620 0.000 0.650 44 G HN 0.603 nan 8.290 nan 0.000 0.529 45 I N 0.536 120.920 120.570 -0.311 0.000 2.882 45 I HA 0.516 4.678 4.170 -0.013 0.000 0.286 45 I C 0.636 176.645 176.117 -0.179 0.000 1.139 45 I CA -0.628 60.560 61.300 -0.186 0.000 1.379 45 I CB 0.373 38.289 38.000 -0.140 0.000 1.410 45 I HN 0.089 nan 8.210 nan 0.000 0.594 46 I N 4.436 124.942 120.570 -0.107 0.000 2.707 46 I HA 0.163 4.325 4.170 -0.013 0.000 0.309 46 I C 1.088 177.178 176.117 -0.044 0.000 1.001 46 I CA -0.191 61.061 61.300 -0.080 0.000 1.129 46 I CB 1.379 39.346 38.000 -0.055 0.000 1.308 46 I HN 0.635 nan 8.210 nan 0.000 0.466 47 Q N 2.489 122.272 119.800 -0.029 0.000 2.096 47 Q HA -0.275 4.057 4.340 -0.013 0.000 0.208 47 Q C 1.410 177.422 176.000 0.019 0.000 0.993 47 Q CA 2.494 58.299 55.803 0.002 0.000 0.862 47 Q CB 0.059 28.797 28.738 0.001 0.000 0.915 47 Q HN 0.741 nan 8.270 nan 0.000 0.416 48 E N 0.183 120.386 120.200 0.005 0.000 2.070 48 E HA -0.248 4.094 4.350 -0.013 0.000 0.197 48 E C 2.056 178.664 176.600 0.014 0.000 1.004 48 E CA 1.537 57.942 56.400 0.008 0.000 0.805 48 E CB -0.120 29.574 29.700 -0.009 0.000 0.744 48 E HN 0.140 nan 8.360 nan 0.000 0.451 49 K N 1.287 121.688 120.400 0.000 0.000 2.097 49 K HA -0.093 4.220 4.320 -0.013 0.000 0.205 49 K C 1.817 178.426 176.600 0.015 0.000 1.050 49 K CA 1.005 57.292 56.287 0.001 0.000 0.938 49 K CB -0.274 32.214 32.500 -0.020 0.000 0.718 49 K HN 0.100 nan 8.250 nan 0.000 0.442 50 I N 0.364 120.945 120.570 0.018 0.000 2.163 50 I HA -0.293 3.869 4.170 -0.013 0.000 0.243 50 I C 2.208 178.359 176.117 0.057 0.000 1.085 50 I CA 1.335 62.653 61.300 0.030 0.000 1.347 50 I CB -0.398 37.645 38.000 0.073 0.000 1.044 50 I HN 0.267 nan 8.210 nan 0.000 0.408 51 A N 0.254 123.138 122.820 0.106 0.000 1.933 51 A HA -0.221 4.091 4.320 -0.013 0.000 0.218 51 A C 2.182 179.891 177.584 0.207 0.000 1.175 51 A CA 1.597 53.732 52.037 0.163 0.000 0.628 51 A CB -0.547 18.558 19.000 0.175 0.000 0.814 51 A HN 0.452 nan 8.150 nan 0.000 0.444 52 E N -0.121 120.173 120.200 0.157 0.000 2.051 52 E HA -0.172 4.170 4.350 -0.013 0.000 0.192 52 E C 1.992 178.693 176.600 0.168 0.000 0.991 52 E CA 1.297 57.809 56.400 0.186 0.000 0.799 52 E CB -0.323 29.423 29.700 0.077 0.000 0.748 52 E HN 0.644 nan 8.360 nan 0.000 0.449 53 L N 0.586 121.851 121.223 0.069 0.000 2.027 53 L HA -0.159 4.173 4.340 -0.013 0.000 0.206 53 L C 2.454 179.309 176.870 -0.025 0.000 1.074 53 L CA 1.012 55.862 54.840 0.018 0.000 0.745 53 L CB -0.334 41.712 42.059 -0.022 0.000 0.898 53 L HN 0.144 nan 8.230 nan 0.000 0.433 54 I N -0.607 119.918 120.570 -0.075 0.000 3.111 54 I HA -0.136 4.026 4.170 -0.013 0.000 0.272 54 I C 0.379 176.406 176.117 -0.150 0.000 1.268 54 I CA 0.261 61.458 61.300 -0.172 0.000 1.467 54 I CB 0.015 37.805 38.000 -0.350 0.000 1.087 54 I HN 0.247 nan 8.210 nan 0.000 0.467 55 K N 0.681 121.035 120.400 -0.076 0.000 3.200 55 K HA -0.105 4.207 4.320 -0.013 0.000 0.272 55 K C -0.492 175.809 176.600 -0.497 0.000 1.150 55 K CA 0.603 56.686 56.287 -0.340 0.000 0.801 55 K CB -2.437 29.807 32.500 -0.428 0.000 1.269 55 K HN 0.385 nan 8.250 nan 0.000 0.500 56 V N -2.584 117.299 119.914 -0.051 0.000 3.155 56 V HA 0.647 4.759 4.120 -0.013 0.000 0.313 56 V C 0.429 176.721 176.094 0.330 0.000 1.162 56 V CA -1.054 61.276 62.300 0.050 0.000 1.048 56 V CB 2.359 34.233 31.823 0.087 0.000 1.092 56 V HN 0.258 nan 8.190 nan 0.000 0.447 57 D N 0.475 121.034 120.400 0.265 0.000 2.339 57 D HA 0.205 4.837 4.640 -0.013 0.000 0.245 57 D C 0.720 177.120 176.300 0.167 0.000 1.115 57 D CA -0.550 53.603 54.000 0.256 0.000 0.917 57 D CB 1.732 42.642 40.800 0.183 0.000 1.192 57 D HN 0.552 nan 8.370 nan 0.000 0.428 58 R N 0.236 120.809 120.500 0.122 0.000 2.127 58 R HA -0.102 4.230 4.340 -0.013 0.000 0.238 58 R C 2.133 178.466 176.300 0.056 0.000 1.134 58 R CA 1.691 57.839 56.100 0.079 0.000 0.975 58 R CB -0.351 29.976 30.300 0.045 0.000 0.865 58 R HN 0.559 nan 8.270 nan 0.000 0.447 59 T N -0.069 114.515 114.554 0.050 0.000 2.777 59 T HA -0.106 4.236 4.350 -0.013 0.000 0.266 59 T C 1.815 176.527 174.700 0.020 0.000 1.040 59 T CA 1.719 63.836 62.100 0.028 0.000 1.141 59 T CB -0.218 68.666 68.868 0.027 0.000 0.868 59 T HN 0.295 nan 8.240 nan 0.000 0.444 60 T N 2.128 116.707 114.554 0.042 0.000 2.652 60 T HA -0.081 4.261 4.350 -0.013 0.000 0.267 60 T C 2.394 177.094 174.700 -0.000 0.000 1.039 60 T CA 1.327 63.447 62.100 0.034 0.000 1.153 60 T CB -0.621 68.293 68.868 0.077 0.000 0.863 60 T HN 0.425 nan 8.240 nan 0.000 0.428 61 A N 1.424 124.286 122.820 0.070 0.000 1.908 61 A HA 0.096 4.408 4.320 -0.013 0.000 0.218 61 A C 2.648 180.187 177.584 -0.074 0.000 1.181 61 A CA 1.979 54.058 52.037 0.070 0.000 0.627 61 A CB -1.150 17.967 19.000 0.195 0.000 0.818 61 A HN 0.521 nan 8.150 nan 0.000 0.445 62 A N -0.218 122.584 122.820 -0.030 0.000 1.908 62 A HA -0.194 4.118 4.320 -0.013 0.000 0.218 62 A C 2.258 179.794 177.584 -0.079 0.000 1.181 62 A CA 1.665 53.677 52.037 -0.042 0.000 0.627 62 A CB -0.456 18.535 19.000 -0.015 0.000 0.818 62 A HN 0.572 nan 8.150 nan 0.000 0.445 63 R N -0.691 119.756 120.500 -0.089 0.000 2.092 63 R HA -0.001 4.331 4.340 -0.013 0.000 0.231 63 R C 2.499 178.699 176.300 -0.166 0.000 1.119 63 R CA 1.081 57.124 56.100 -0.095 0.000 0.970 63 R CB -0.430 29.830 30.300 -0.068 0.000 0.864 63 R HN 0.510 nan 8.270 nan 0.000 0.440 64 A N 1.431 124.060 122.820 -0.318 0.000 1.902 64 A HA -0.137 4.176 4.320 -0.013 0.000 0.217 64 A C 2.065 179.410 177.584 -0.397 0.000 1.181 64 A CA 1.122 52.834 52.037 -0.542 0.000 0.623 64 A CB -0.336 17.802 19.000 -1.437 0.000 0.818 64 A HN 0.082 nan 8.150 nan 0.000 0.443 65 I N -0.029 120.353 120.570 -0.312 0.000 2.226 65 I HA -0.191 3.971 4.170 -0.013 0.000 0.245 65 I C 2.391 178.471 176.117 -0.062 0.000 1.100 65 I CA 2.023 63.239 61.300 -0.139 0.000 1.374 65 I CB -1.029 36.926 38.000 -0.075 0.000 1.057 65 I HN 0.364 nan 8.210 nan 0.000 0.413 66 K N 1.637 122.001 120.400 -0.061 0.000 2.026 66 K HA -0.235 4.077 4.320 -0.013 0.000 0.208 66 K C 2.230 178.829 176.600 -0.003 0.000 1.048 66 K CA 1.627 57.902 56.287 -0.020 0.000 0.929 66 K CB -0.351 32.136 32.500 -0.023 0.000 0.713 66 K HN -0.042 nan 8.250 nan 0.000 0.439 67 R N 0.603 121.089 120.500 -0.024 0.000 2.091 67 R HA 0.013 4.345 4.340 -0.013 0.000 0.238 67 R C 2.188 178.530 176.300 0.069 0.000 1.136 67 R CA 1.697 57.803 56.100 0.011 0.000 0.959 67 R CB -0.801 29.491 30.300 -0.014 0.000 0.856 67 R HN 0.381 nan 8.270 nan 0.000 0.437 68 L N 0.138 121.398 121.223 0.061 0.000 2.131 68 L HA -0.126 4.206 4.340 -0.013 0.000 0.210 68 L C 2.503 179.495 176.870 0.203 0.000 1.092 68 L CA 1.794 56.740 54.840 0.177 0.000 0.759 68 L CB -0.430 41.694 42.059 0.108 0.000 0.903 68 L HN 0.445 nan 8.230 nan 0.000 0.435 69 E N 0.297 120.565 120.200 0.112 0.000 2.072 69 E HA -0.222 4.120 4.350 -0.013 0.000 0.190 69 E C 1.909 178.553 176.600 0.074 0.000 0.982 69 E CA 1.061 57.522 56.400 0.101 0.000 0.803 69 E CB 0.130 29.875 29.700 0.075 0.000 0.755 69 E HN 0.495 nan 8.360 nan 0.000 0.453 70 E N 0.281 120.517 120.200 0.060 0.000 2.153 70 E HA -0.201 4.141 4.350 -0.013 0.000 0.194 70 E C 1.992 178.608 176.600 0.027 0.000 0.988 70 E CA 0.888 57.310 56.400 0.038 0.000 0.811 70 E CB -0.025 29.696 29.700 0.035 0.000 0.746 70 E HN 0.371 nan 8.360 nan 0.000 0.466 71 Q N -0.537 119.299 119.800 0.060 0.000 2.444 71 Q HA 0.045 4.377 4.340 -0.013 0.000 0.206 71 Q C 0.809 176.678 176.000 -0.218 0.000 0.948 71 Q CA 0.423 56.230 55.803 0.006 0.000 0.946 71 Q CB 0.703 29.573 28.738 0.221 0.000 1.027 71 Q HN 0.414 nan 8.270 nan 0.000 0.513 72 G N 0.284 109.014 108.800 -0.116 0.000 2.147 72 G HA2 -0.266 3.686 3.960 -0.013 0.000 0.244 72 G HA3 -0.266 3.686 3.960 -0.013 0.000 0.244 72 G C 0.232 175.010 174.900 -0.203 0.000 1.005 72 G CA 0.123 45.124 45.100 -0.164 0.000 0.713 72 G HN 0.375 nan 8.290 nan 0.000 0.515 73 F N 0.258 120.247 119.950 0.064 0.000 2.530 73 F HA 0.417 4.936 4.527 -0.012 0.000 0.292 73 F C 1.715 177.569 175.800 0.090 0.000 1.109 73 F CA 0.959 59.001 58.000 0.069 0.000 1.450 73 F CB 0.207 39.240 39.000 0.055 0.000 1.114 73 F HN 0.470 nan 8.300 nan 0.000 0.560 74 I N -3.096 117.633 120.570 0.264 0.000 3.191 74 I HA 0.577 4.739 4.170 -0.013 0.000 0.313 74 I C -1.360 174.904 176.117 0.245 0.000 1.193 74 I CA -1.437 59.986 61.300 0.204 0.000 0.968 74 I CB 2.393 40.459 38.000 0.109 0.000 1.262 74 I HN -0.053 nan 8.210 nan 0.000 0.456 75 Y N 0.057 120.428 120.300 0.119 0.000 2.588 75 Y HA 0.817 5.359 4.550 -0.012 0.000 0.343 75 Y C -1.284 174.708 175.900 0.155 0.000 1.065 75 Y CA -1.167 56.998 58.100 0.109 0.000 1.038 75 Y CB 1.534 40.046 38.460 0.087 0.000 1.297 75 Y HN 0.581 nan 8.280 nan 0.000 0.467 76 R N 1.613 122.239 120.500 0.210 0.000 2.803 76 R HA 0.529 4.862 4.340 -0.013 0.000 0.276 76 R C -1.568 174.870 176.300 0.229 0.000 0.978 76 R CA -1.154 55.017 56.100 0.118 0.000 0.939 76 R CB 2.447 32.782 30.300 0.058 0.000 1.179 76 R HN 0.852 nan 8.270 nan 0.000 0.472 77 Q N 1.475 121.403 119.800 0.214 0.000 2.271 77 Q HA 0.188 4.520 4.340 -0.013 0.000 0.268 77 Q C -1.253 174.833 176.000 0.143 0.000 1.021 77 Q CA -0.522 55.413 55.803 0.220 0.000 0.802 77 Q CB 2.010 30.935 28.738 0.313 0.000 1.282 77 Q HN 0.501 nan 8.270 nan 0.000 0.431 78 E N 1.923 122.182 120.200 0.098 0.000 2.398 78 E HA 0.021 4.363 4.350 -0.013 0.000 0.263 78 E C -0.923 175.719 176.600 0.069 0.000 1.046 78 E CA 0.015 56.454 56.400 0.065 0.000 0.908 78 E CB 0.637 30.366 29.700 0.049 0.000 0.963 78 E HN 0.471 nan 8.360 nan 0.000 0.431 79 D N 0.141 120.572 120.400 0.052 0.000 2.345 79 D HA 0.150 4.782 4.640 -0.013 0.000 0.247 79 D C 0.506 176.829 176.300 0.038 0.000 1.108 79 D CA 0.170 54.199 54.000 0.049 0.000 0.894 79 D CB 1.220 42.041 40.800 0.035 0.000 1.203 79 D HN 0.463 nan 8.370 nan 0.000 0.430 80 A N 2.031 124.873 122.820 0.037 0.000 1.897 80 A HA -0.103 4.209 4.320 -0.013 0.000 0.215 80 A C 2.137 179.733 177.584 0.021 0.000 1.181 80 A CA 1.242 53.296 52.037 0.027 0.000 0.620 80 A CB -0.368 18.647 19.000 0.025 0.000 0.821 80 A HN 0.534 nan 8.150 nan 0.000 0.443 81 S N -0.000 115.712 115.700 0.021 0.000 2.338 81 S HA -0.077 4.385 4.470 -0.013 0.000 0.218 81 S C 0.983 175.591 174.600 0.014 0.000 1.032 81 S CA 1.122 59.332 58.200 0.016 0.000 0.999 81 S CB -0.283 62.926 63.200 0.015 0.000 0.905 81 S HN 0.649 nan 8.310 nan 0.000 0.439 82 N N 0.999 119.708 118.700 0.015 0.000 2.443 82 N HA 0.213 4.945 4.740 -0.013 0.000 0.269 82 N C 0.301 175.820 175.510 0.015 0.000 0.985 82 N CA -0.364 52.694 53.050 0.012 0.000 0.921 82 N CB 1.187 39.679 38.487 0.008 0.000 1.195 82 N HN -0.122 nan 8.380 nan 0.000 0.492 83 K N 3.097 123.506 120.400 0.014 0.000 2.283 83 K HA -0.011 4.301 4.320 -0.013 0.000 0.202 83 K C 0.665 177.273 176.600 0.013 0.000 1.048 83 K CA 1.064 57.361 56.287 0.016 0.000 0.948 83 K CB 0.253 32.761 32.500 0.013 0.000 0.742 83 K HN 0.555 nan 8.250 nan 0.000 0.458 84 K N 0.132 120.537 120.400 0.009 0.000 2.211 84 K HA 0.015 4.327 4.320 -0.013 0.000 0.203 84 K C 0.693 177.295 176.600 0.003 0.000 1.050 84 K CA 0.499 56.789 56.287 0.005 0.000 0.945 84 K CB 0.083 32.584 32.500 0.002 0.000 0.732 84 K HN 0.127 nan 8.250 nan 0.000 0.451 85 I N 2.697 123.270 120.570 0.005 0.000 2.352 85 I HA 0.028 4.190 4.170 -0.013 0.000 0.290 85 I C -0.175 175.945 176.117 0.005 0.000 1.036 85 I CA -0.243 61.057 61.300 0.000 0.000 1.336 85 I CB 0.740 38.740 38.000 0.001 0.000 1.407 85 I HN -0.154 nan 8.210 nan 0.000 0.497 86 K N 7.915 128.311 120.400 -0.007 0.000 2.389 86 K HA 0.462 4.774 4.320 -0.013 0.000 0.261 86 K C -0.494 176.077 176.600 -0.047 0.000 1.014 86 K CA -0.556 55.728 56.287 -0.004 0.000 0.920 86 K CB 1.486 33.985 32.500 -0.001 0.000 1.149 86 K HN 0.520 nan 8.250 nan 0.000 0.444 87 R N 2.493 122.959 120.500 -0.055 0.000 2.357 87 R HA 0.468 4.800 4.340 -0.013 0.000 0.296 87 R C 0.275 176.337 176.300 -0.396 0.000 1.052 87 R CA -0.497 55.465 56.100 -0.229 0.000 0.988 87 R CB 0.837 31.010 30.300 -0.211 0.000 1.025 87 R HN 0.454 nan 8.270 nan 0.000 0.469 88 I N 3.088 123.323 120.570 -0.559 0.000 2.412 88 I HA 0.355 4.517 4.170 -0.013 0.000 0.296 88 I C -0.782 174.839 176.117 -0.827 0.000 0.987 88 I CA -0.716 60.282 61.300 -0.503 0.000 1.180 88 I CB 0.967 38.813 38.000 -0.257 0.000 1.340 88 I HN 0.450 nan 8.210 nan 0.000 0.455 89 Y N 3.109 123.141 120.300 -0.446 0.000 2.562 89 Y HA 0.644 5.187 4.550 -0.012 0.000 0.345 89 Y C 0.160 175.861 175.900 -0.332 0.000 1.045 89 Y CA -1.099 56.721 58.100 -0.467 0.000 1.028 89 Y CB 1.697 39.688 38.460 -0.782 0.000 1.297 89 Y HN 0.569 nan 8.280 nan 0.000 0.463 90 A N 1.267 124.113 122.820 0.044 0.000 2.388 90 A HA 0.545 4.857 4.320 -0.013 0.000 0.257 90 A C 0.452 178.193 177.584 0.262 0.000 1.095 90 A CA -0.101 52.007 52.037 0.118 0.000 0.791 90 A CB -0.121 18.916 19.000 0.062 0.000 1.029 90 A HN 0.763 nan 8.150 nan 0.000 0.489 91 T N -0.634 114.096 114.554 0.294 0.000 2.771 91 T HA 0.243 4.585 4.350 -0.013 0.000 0.290 91 T C 1.016 175.814 174.700 0.164 0.000 1.005 91 T CA 0.328 62.595 62.100 0.278 0.000 0.944 91 T CB 0.562 69.541 68.868 0.185 0.000 1.147 91 T HN 0.709 nan 8.240 nan 0.000 0.534 92 E N 0.059 120.314 120.200 0.093 0.000 2.077 92 E HA -0.202 4.140 4.350 -0.013 0.000 0.193 92 E C 2.126 178.772 176.600 0.076 0.000 0.989 92 E CA 1.220 57.659 56.400 0.066 0.000 0.800 92 E CB -0.104 29.611 29.700 0.024 0.000 0.746 92 E HN 0.712 nan 8.360 nan 0.000 0.452 93 K N -0.291 120.142 120.400 0.056 0.000 2.057 93 K HA -0.128 4.184 4.320 -0.013 0.000 0.207 93 K C 2.102 178.814 176.600 0.187 0.000 1.049 93 K CA 1.495 57.813 56.287 0.052 0.000 0.931 93 K CB -0.357 32.086 32.500 -0.095 0.000 0.714 93 K HN 0.183 nan 8.250 nan 0.000 0.440 94 G N 1.209 110.159 108.800 0.251 0.000 2.418 94 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.217 94 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.217 94 G C 1.240 176.277 174.900 0.227 0.000 1.158 94 G CA 0.815 46.118 45.100 0.339 0.000 0.771 94 G HN 0.315 nan 8.290 nan 0.000 0.545 95 K N 0.362 120.861 120.400 0.166 0.000 2.283 95 K HA -0.035 4.277 4.320 -0.013 0.000 0.202 95 K C 2.170 178.875 176.600 0.174 0.000 1.048 95 K CA 0.724 57.099 56.287 0.147 0.000 0.948 95 K CB -0.137 32.425 32.500 0.102 0.000 0.742 95 K HN 0.314 nan 8.250 nan 0.000 0.458 96 N N 1.359 120.149 118.700 0.150 0.000 2.216 96 N HA -0.121 4.611 4.740 -0.013 0.000 0.183 96 N C 1.749 177.335 175.510 0.126 0.000 1.017 96 N CA 1.556 54.678 53.050 0.121 0.000 0.861 96 N CB 0.327 38.870 38.487 0.094 0.000 0.986 96 N HN 0.114 nan 8.380 nan 0.000 0.428 97 V N -1.400 118.611 119.914 0.162 0.000 3.174 97 V HA 0.016 4.128 4.120 -0.013 0.000 0.254 97 V C 2.240 178.384 176.094 0.084 0.000 1.120 97 V CA 0.498 62.868 62.300 0.116 0.000 1.114 97 V CB -1.275 30.639 31.823 0.152 0.000 0.756 97 V HN 0.169 nan 8.190 nan 0.000 0.467 98 Y N 3.233 123.542 120.300 0.016 0.000 2.062 98 Y HA -0.145 4.396 4.550 -0.014 0.000 0.276 98 Y C -0.061 175.837 175.900 -0.004 0.000 1.189 98 Y CA 2.737 60.835 58.100 -0.003 0.000 1.130 98 Y CB -1.890 36.584 38.460 0.022 0.000 0.959 98 Y HN 0.322 nan 8.280 nan 0.000 0.499 99 P HA -0.204 nan 4.420 nan 0.000 0.216 99 P C 1.785 178.978 177.300 -0.177 0.000 1.150 99 P CA 2.409 65.374 63.100 -0.226 0.000 0.843 99 P CB -0.169 31.502 31.700 -0.048 0.000 0.787 100 I N -1.379 119.128 120.570 -0.104 0.000 2.252 100 I HA -0.196 3.966 4.170 -0.013 0.000 0.245 100 I C 2.041 178.101 176.117 -0.095 0.000 1.102 100 I CA 1.128 62.385 61.300 -0.072 0.000 1.385 100 I CB -0.609 37.366 38.000 -0.041 0.000 1.064 100 I HN -0.112 nan 8.210 nan 0.000 0.414 101 I N 0.398 120.864 120.570 -0.173 0.000 2.226 101 I HA -0.206 3.956 4.170 -0.013 0.000 0.245 101 I C 2.678 178.734 176.117 -0.102 0.000 1.100 101 I CA 1.436 62.628 61.300 -0.179 0.000 1.374 101 I CB -1.192 36.683 38.000 -0.208 0.000 1.057 101 I HN 0.072 nan 8.210 nan 0.000 0.413 102 V N 1.164 120.929 119.914 -0.248 0.000 2.287 102 V HA -0.270 3.842 4.120 -0.013 0.000 0.248 102 V C 2.704 178.742 176.094 -0.093 0.000 1.053 102 V CA 1.829 63.991 62.300 -0.229 0.000 1.027 102 V CB -0.722 30.840 31.823 -0.435 0.000 0.646 102 V HN 0.371 nan 8.190 nan 0.000 0.447 103 R N -0.497 119.953 120.500 -0.083 0.000 2.115 103 R HA -0.101 4.231 4.340 -0.013 0.000 0.230 103 R C 2.313 178.633 176.300 0.034 0.000 1.111 103 R CA 1.009 57.096 56.100 -0.022 0.000 0.976 103 R CB -0.210 30.072 30.300 -0.030 0.000 0.870 103 R HN 0.495 nan 8.270 nan 0.000 0.445 104 E N 0.597 120.829 120.200 0.055 0.000 2.107 104 E HA -0.117 4.225 4.350 -0.013 0.000 0.191 104 E C 1.462 178.135 176.600 0.121 0.000 0.982 104 E CA 1.045 57.515 56.400 0.117 0.000 0.809 104 E CB -0.235 29.598 29.700 0.221 0.000 0.756 104 E HN 0.463 nan 8.360 nan 0.000 0.459 105 N N 0.712 119.470 118.700 0.096 0.000 2.188 105 N HA -0.152 4.581 4.740 -0.013 0.000 0.184 105 N C 1.919 177.459 175.510 0.050 0.000 1.018 105 N CA 0.673 53.771 53.050 0.079 0.000 0.858 105 N CB -0.049 38.493 38.487 0.091 0.000 0.989 105 N HN 0.201 nan 8.380 nan 0.000 0.426 106 Q N -0.090 119.737 119.800 0.046 0.000 2.124 106 Q HA -0.190 4.143 4.340 -0.013 0.000 0.202 106 Q C 1.982 178.010 176.000 0.047 0.000 0.977 106 Q CA 1.076 56.899 55.803 0.034 0.000 0.850 106 Q CB -0.145 28.610 28.738 0.027 0.000 0.901 106 Q HN 0.557 nan 8.270 nan 0.000 0.429 107 H N -0.248 118.814 119.070 -0.013 0.000 2.395 107 H HA -0.011 4.537 4.556 -0.013 0.000 0.299 107 H C 1.802 177.115 175.328 -0.024 0.000 1.070 107 H CA 1.431 57.468 56.048 -0.019 0.000 1.356 107 H CB 0.441 30.190 29.762 -0.021 0.000 1.401 107 H HN 0.135 nan 8.280 nan 0.000 0.524 108 S N 0.728 116.375 115.700 -0.088 0.000 2.382 108 S HA -0.131 4.332 4.470 -0.013 0.000 0.228 108 S C 1.943 176.457 174.600 -0.143 0.000 1.027 108 S CA 0.885 59.000 58.200 -0.141 0.000 0.991 108 S CB -0.150 63.021 63.200 -0.049 0.000 0.823 108 S HN 0.539 nan 8.310 nan 0.000 0.469 109 N N 1.279 119.927 118.700 -0.086 0.000 2.120 109 N HA -0.115 4.617 4.740 -0.013 0.000 0.188 109 N C 1.875 177.328 175.510 -0.095 0.000 1.024 109 N CA 1.104 54.114 53.050 -0.067 0.000 0.852 109 N CB -0.228 38.240 38.487 -0.033 0.000 1.003 109 N HN 0.564 nan 8.380 nan 0.000 0.424 110 Q N 0.363 120.086 119.800 -0.129 0.000 2.084 110 Q HA -0.067 4.265 4.340 -0.013 0.000 0.202 110 Q C 2.249 178.152 176.000 -0.161 0.000 0.978 110 Q CA 1.017 56.744 55.803 -0.127 0.000 0.844 110 Q CB -0.027 28.643 28.738 -0.114 0.000 0.898 110 Q HN 0.154 nan 8.270 nan 0.000 0.426 111 V N 1.035 120.787 119.914 -0.269 0.000 2.295 111 V HA -0.277 3.835 4.120 -0.013 0.000 0.246 111 V C 2.281 178.301 176.094 -0.125 0.000 1.049 111 V CA 1.883 64.050 62.300 -0.221 0.000 1.024 111 V CB -0.955 30.691 31.823 -0.295 0.000 0.648 111 V HN 0.412 nan 8.190 nan 0.000 0.447 112 A N -0.425 122.327 122.820 -0.112 0.000 1.933 112 A HA -0.093 4.219 4.320 -0.013 0.000 0.218 112 A C 2.008 179.561 177.584 -0.052 0.000 1.175 112 A CA 1.522 53.517 52.037 -0.069 0.000 0.628 112 A CB -0.469 18.497 19.000 -0.056 0.000 0.814 112 A HN 0.540 nan 8.150 nan 0.000 0.444 113 L N -0.092 121.098 121.223 -0.055 0.000 2.612 113 L HA 0.059 4.391 4.340 -0.013 0.000 0.230 113 L C 0.350 177.198 176.870 -0.035 0.000 1.140 113 L CA -0.340 54.476 54.840 -0.039 0.000 0.896 113 L CB -0.348 41.689 42.059 -0.036 0.000 1.065 113 L HN 0.427 nan 8.230 nan 0.000 0.447 114 Q N 0.415 120.190 119.800 -0.042 0.000 2.286 114 Q HA 0.137 4.469 4.340 -0.013 0.000 0.290 114 Q C 1.288 177.274 176.000 -0.022 0.000 1.049 114 Q CA 1.030 56.813 55.803 -0.033 0.000 0.923 114 Q CB 0.470 29.187 28.738 -0.036 0.000 1.183 114 Q HN 0.426 nan 8.270 nan 0.000 0.383 115 G N 1.734 110.523 108.800 -0.017 0.000 2.234 115 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.235 115 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.235 115 G C -0.388 174.506 174.900 -0.010 0.000 0.997 115 G CA -0.391 44.702 45.100 -0.012 0.000 0.623 115 G HN 0.402 nan 8.290 nan 0.000 0.514 116 L N 2.609 123.825 121.223 -0.013 0.000 2.275 116 L HA 0.655 4.987 4.340 -0.013 0.000 0.288 116 L C 1.234 178.096 176.870 -0.013 0.000 1.046 116 L CA 0.030 54.863 54.840 -0.011 0.000 0.805 116 L CB 1.527 43.579 42.059 -0.011 0.000 1.193 116 L HN 0.496 nan 8.230 nan 0.000 0.426 117 S N 1.704 117.397 115.700 -0.011 0.000 2.634 117 S HA 0.253 4.715 4.470 -0.013 0.000 0.261 117 S C 0.940 175.529 174.600 -0.017 0.000 1.271 117 S CA -0.595 57.597 58.200 -0.012 0.000 0.985 117 S CB 0.845 64.039 63.200 -0.010 0.000 0.968 117 S HN 0.574 nan 8.310 nan 0.000 0.568 118 E N 0.446 120.635 120.200 -0.018 0.000 2.077 118 E HA -0.114 4.228 4.350 -0.013 0.000 0.193 118 E C 2.216 178.799 176.600 -0.029 0.000 0.989 118 E CA 1.516 57.903 56.400 -0.022 0.000 0.800 118 E CB -1.007 28.682 29.700 -0.018 0.000 0.746 118 E HN 0.698 nan 8.360 nan 0.000 0.452 119 V N -0.830 119.068 119.914 -0.026 0.000 2.515 119 V HA -0.165 3.947 4.120 -0.013 0.000 0.250 119 V C 1.911 177.980 176.094 -0.041 0.000 1.058 119 V CA 1.650 63.930 62.300 -0.032 0.000 1.064 119 V CB -0.601 31.208 31.823 -0.023 0.000 0.675 119 V HN 0.069 nan 8.190 nan 0.000 0.461 120 E N 0.611 120.793 120.200 -0.029 0.000 2.072 120 E HA -0.030 4.312 4.350 -0.013 0.000 0.190 120 E C 2.199 178.772 176.600 -0.045 0.000 0.982 120 E CA 1.608 57.992 56.400 -0.026 0.000 0.803 120 E CB -0.231 29.464 29.700 -0.008 0.000 0.755 120 E HN 0.635 nan 8.360 nan 0.000 0.453 121 I N 0.740 121.285 120.570 -0.042 0.000 2.394 121 I HA -0.241 3.921 4.170 -0.013 0.000 0.251 121 I C 2.603 178.675 176.117 -0.075 0.000 1.136 121 I CA 0.627 61.899 61.300 -0.047 0.000 1.425 121 I CB -0.206 37.773 38.000 -0.035 0.000 1.079 121 I HN 0.081 nan 8.210 nan 0.000 0.425 122 S N 0.512 116.163 115.700 -0.081 0.000 2.368 122 S HA -0.225 4.237 4.470 -0.013 0.000 0.225 122 S C 1.997 176.490 174.600 -0.179 0.000 1.030 122 S CA 1.462 59.601 58.200 -0.102 0.000 0.999 122 S CB -0.091 63.062 63.200 -0.079 0.000 0.844 122 S HN 0.468 nan 8.310 nan 0.000 0.459 123 Q N 0.000 119.664 119.800 -0.227 0.000 2.123 123 Q HA -0.026 4.306 4.340 -0.013 0.000 0.199 123 Q C 2.230 177.802 176.000 -0.714 0.000 0.966 123 Q CA 1.287 56.808 55.803 -0.471 0.000 0.845 123 Q CB -0.348 28.175 28.738 -0.359 0.000 0.907 123 Q HN 0.497 nan 8.270 nan 0.000 0.439 124 L N 1.036 122.063 121.223 -0.328 0.000 2.042 124 L HA -0.159 4.174 4.340 -0.013 0.000 0.210 124 L C 2.203 178.993 176.870 -0.132 0.000 1.076 124 L CA 2.123 56.876 54.840 -0.146 0.000 0.749 124 L CB -0.811 41.232 42.059 -0.027 0.000 0.893 124 L HN 0.130 nan 8.230 nan 0.000 0.432 125 A N -0.699 122.040 122.820 -0.135 0.000 1.908 125 A HA -0.311 4.001 4.320 -0.013 0.000 0.218 125 A C 2.092 179.620 177.584 -0.093 0.000 1.181 125 A CA 2.016 54.002 52.037 -0.085 0.000 0.627 125 A CB -1.134 17.821 19.000 -0.074 0.000 0.818 125 A HN 0.624 nan 8.150 nan 0.000 0.445 126 D N -1.801 118.488 120.400 -0.185 0.000 2.097 126 D HA -0.192 4.440 4.640 -0.013 0.000 0.195 126 D C 1.689 177.975 176.300 -0.024 0.000 0.989 126 D CA 1.603 55.518 54.000 -0.142 0.000 0.827 126 D CB -0.248 40.418 40.800 -0.224 0.000 0.966 126 D HN 0.488 nan 8.370 nan 0.000 0.456 127 Y N 0.493 120.791 120.300 -0.004 0.000 2.181 127 Y HA -0.044 4.497 4.550 -0.015 0.000 0.288 127 Y C 2.385 178.282 175.900 -0.005 0.000 1.146 127 Y CA 0.575 58.672 58.100 -0.004 0.000 1.164 127 Y CB -0.965 37.491 38.460 -0.005 0.000 0.982 127 Y HN 0.073 nan 8.280 nan 0.000 0.515 128 L N -1.196 120.113 121.223 0.143 0.000 2.046 128 L HA -0.179 4.153 4.340 -0.013 0.000 0.208 128 L C 2.321 179.221 176.870 0.050 0.000 1.077 128 L CA 0.817 55.703 54.840 0.077 0.000 0.747 128 L CB -0.807 41.279 42.059 0.045 0.000 0.896 128 L HN 0.066 nan 8.230 nan 0.000 0.432 129 V N -0.073 119.863 119.914 0.038 0.000 2.343 129 V HA -0.273 3.839 4.120 -0.013 0.000 0.247 129 V C 2.611 178.728 176.094 0.037 0.000 1.051 129 V CA 1.730 64.046 62.300 0.027 0.000 1.036 129 V CB -0.613 31.218 31.823 0.014 0.000 0.654 129 V HN 0.412 nan 8.190 nan 0.000 0.451 130 R N -0.615 119.917 120.500 0.054 0.000 2.081 130 R HA -0.109 4.223 4.340 -0.013 0.000 0.235 130 R C 2.356 178.684 176.300 0.046 0.000 1.131 130 R CA 1.677 57.809 56.100 0.054 0.000 0.960 130 R CB -0.371 29.974 30.300 0.076 0.000 0.856 130 R HN 0.439 nan 8.270 nan 0.000 0.436 131 M N -0.082 119.549 119.600 0.051 0.000 2.086 131 M HA -0.156 4.316 4.480 -0.013 0.000 0.261 131 M C 2.484 178.802 176.300 0.029 0.000 1.067 131 M CA 1.437 56.758 55.300 0.035 0.000 1.116 131 M CB -0.320 32.301 32.600 0.034 0.000 1.348 131 M HN 0.059 nan 8.290 nan 0.000 0.407 132 R N 1.355 121.872 120.500 0.029 0.000 2.091 132 R HA -0.164 4.168 4.340 -0.013 0.000 0.238 132 R C 1.813 178.136 176.300 0.039 0.000 1.136 132 R CA 1.783 57.897 56.100 0.024 0.000 0.959 132 R CB -0.255 30.056 30.300 0.018 0.000 0.856 132 R HN 0.395 nan 8.270 nan 0.000 0.437 133 K N -0.018 120.405 120.400 0.038 0.000 2.057 133 K HA -0.084 4.228 4.320 -0.013 0.000 0.207 133 K C 1.978 178.606 176.600 0.046 0.000 1.049 133 K CA 1.448 57.761 56.287 0.043 0.000 0.931 133 K CB -0.154 32.365 32.500 0.032 0.000 0.714 133 K HN 0.205 nan 8.250 nan 0.000 0.440 134 N N 0.655 119.377 118.700 0.037 0.000 2.084 134 N HA -0.136 4.597 4.740 -0.013 0.000 0.190 134 N C 1.862 177.404 175.510 0.053 0.000 1.030 134 N CA 1.131 54.201 53.050 0.033 0.000 0.849 134 N CB -0.365 38.135 38.487 0.022 0.000 1.012 134 N HN -0.043 nan 8.380 nan 0.000 0.423 135 V N 0.677 120.625 119.914 0.055 0.000 2.453 135 V HA -0.096 4.016 4.120 -0.013 0.000 0.247 135 V C 2.207 178.382 176.094 0.135 0.000 1.048 135 V CA 1.252 63.595 62.300 0.072 0.000 1.049 135 V CB -0.508 31.332 31.823 0.028 0.000 0.672 135 V HN 0.240 nan 8.190 nan 0.000 0.457 136 S N -0.495 115.289 115.700 0.139 0.000 2.382 136 S HA -0.234 4.228 4.470 -0.013 0.000 0.228 136 S C 2.007 176.755 174.600 0.247 0.000 1.027 136 S CA 1.701 60.046 58.200 0.242 0.000 0.991 136 S CB -0.210 63.100 63.200 0.183 0.000 0.823 136 S HN 0.739 nan 8.310 nan 0.000 0.469 137 E N 0.863 121.152 120.200 0.148 0.000 2.072 137 E HA -0.205 4.137 4.350 -0.013 0.000 0.191 137 E C 1.626 178.319 176.600 0.156 0.000 0.985 137 E CA 1.217 57.684 56.400 0.111 0.000 0.801 137 E CB -0.112 29.617 29.700 0.048 0.000 0.750 137 E HN 0.385 nan 8.360 nan 0.000 0.452 138 D N -0.489 120.015 120.400 0.172 0.000 2.144 138 D HA -0.181 4.451 4.640 -0.013 0.000 0.199 138 D C 1.477 177.969 176.300 0.321 0.000 0.984 138 D CA 1.153 55.290 54.000 0.229 0.000 0.834 138 D CB -0.236 40.668 40.800 0.174 0.000 0.955 138 D HN 0.326 nan 8.370 nan 0.000 0.465 139 W N 1.687 123.040 121.300 0.087 0.000 2.355 139 W HA -0.105 4.543 4.660 -0.019 0.000 0.309 139 W C 1.949 178.511 176.519 0.072 0.000 1.206 139 W CA 1.239 58.622 57.345 0.064 0.000 1.284 139 W CB -0.485 28.997 29.460 0.038 0.000 1.145 139 W HN -0.095 nan 8.180 nan 0.000 0.502 140 E N -0.337 119.876 120.200 0.020 0.000 2.085 140 E HA -0.254 4.088 4.350 -0.013 0.000 0.194 140 E C 2.100 178.697 176.600 -0.004 0.000 0.994 140 E CA 1.632 57.944 56.400 -0.146 0.000 0.801 140 E CB -1.385 28.285 29.700 -0.051 0.000 0.743 140 E HN 0.354 nan 8.360 nan 0.000 0.453 141 F N 1.314 121.240 119.950 -0.040 0.000 2.134 141 F HA -0.176 4.354 4.527 0.005 0.000 0.299 141 F C 2.246 178.037 175.800 -0.015 0.000 1.097 141 F CA 0.891 58.879 58.000 -0.020 0.000 1.264 141 F CB -0.267 38.739 39.000 0.010 0.000 1.001 141 F HN -0.203 nan 8.300 nan 0.000 0.479 142 V N 0.199 120.109 119.914 -0.007 0.000 2.548 142 V HA -0.172 3.940 4.120 -0.013 0.000 0.249 142 V C 1.399 177.428 176.094 -0.108 0.000 1.055 142 V CA 1.090 63.340 62.300 -0.085 0.000 1.065 142 V CB -0.655 31.222 31.823 0.091 0.000 0.681 142 V HN 0.126 nan 8.190 nan 0.000 0.462 143 K N 0.000 120.322 120.400 -0.130 0.000 2.780 143 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 143 K CA 0.000 56.182 56.287 -0.175 0.000 0.838 143 K CB 0.000 32.285 32.500 -0.359 0.000 1.064 143 K HN 0.000 nan 8.250 nan 0.000 0.543