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 3iht_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQSRLDLFID RXVSQRACLE HAIAQTAGLS GPVYELGLGN GRTYHHLRQH DATA SEQUENCE VQGREIYVFE RAVASHPDST PPEAQLILGD IRETLPATLE RFGATASLVH DATA SEQUENCE ADLGGHNREK NDRFARLISP LIEPHLAQGG LXVSSDRXYF EGLEELPLPP DATA SEQUENCE GAVVGRCFIY RRG 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.610 176.600 0.017 0.000 1.382 11 E CA 0.000 56.409 56.400 0.015 0.000 0.976 11 E CB 0.000 29.708 29.700 0.013 0.000 0.812 12 Q N 1.435 121.248 119.800 0.022 0.000 2.375 12 Q HA 0.449 4.789 4.340 0.001 0.000 0.271 12 Q C -0.639 175.380 176.000 0.031 0.000 1.074 12 Q CA -0.812 55.007 55.803 0.026 0.000 0.808 12 Q CB 2.314 31.069 28.738 0.029 0.000 1.327 12 Q HN 0.650 nan 8.270 nan 0.000 0.441 13 S N 1.068 116.788 115.700 0.034 0.000 2.655 13 S HA 0.283 4.754 4.470 0.001 0.000 0.265 13 S C 0.762 175.393 174.600 0.052 0.000 1.240 13 S CA -0.485 57.737 58.200 0.036 0.000 0.986 13 S CB 1.087 64.307 63.200 0.033 0.000 0.985 13 S HN 0.684 nan 8.310 nan 0.000 0.562 14 R N -0.607 119.923 120.500 0.051 0.000 2.148 14 R HA 0.011 4.351 4.340 0.001 0.000 0.227 14 R C 1.965 178.329 176.300 0.107 0.000 1.103 14 R CA 0.836 56.977 56.100 0.069 0.000 0.983 14 R CB -0.689 29.634 30.300 0.038 0.000 0.874 14 R HN 0.581 nan 8.270 nan 0.000 0.451 15 L N 1.417 122.695 121.223 0.093 0.000 2.027 15 L HA -0.128 4.213 4.340 0.001 0.000 0.206 15 L C 1.414 178.367 176.870 0.139 0.000 1.074 15 L CA 1.908 56.828 54.840 0.134 0.000 0.745 15 L CB -0.420 41.692 42.059 0.088 0.000 0.898 15 L HN 0.039 nan 8.230 nan 0.000 0.433 16 D N -0.365 120.087 120.400 0.087 0.000 2.104 16 D HA -0.212 4.428 4.640 0.001 0.000 0.194 16 D C 2.320 178.662 176.300 0.070 0.000 0.994 16 D CA 1.741 55.778 54.000 0.061 0.000 0.830 16 D CB -0.198 40.626 40.800 0.040 0.000 0.959 16 D HN 0.369 nan 8.370 nan 0.000 0.452 17 L N -0.179 121.101 121.223 0.095 0.000 2.083 17 L HA -0.161 4.179 4.340 0.001 0.000 0.209 17 L C 2.415 179.374 176.870 0.149 0.000 1.083 17 L CA 0.697 55.600 54.840 0.104 0.000 0.752 17 L CB -0.359 41.767 42.059 0.111 0.000 0.899 17 L HN -0.033 nan 8.230 nan 0.000 0.433 18 F N 0.665 120.629 119.950 0.023 0.000 2.146 18 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 18 F C 2.235 178.042 175.800 0.011 0.000 1.096 18 F CA 1.188 59.202 58.000 0.023 0.000 1.275 18 F CB -0.192 38.827 39.000 0.031 0.000 1.008 18 F HN -0.117 nan 8.300 nan 0.000 0.480 19 I N 0.229 120.756 120.570 -0.071 0.000 2.163 19 I HA -0.321 3.849 4.170 0.001 0.000 0.243 19 I C 2.042 178.068 176.117 -0.151 0.000 1.085 19 I CA 1.714 62.913 61.300 -0.168 0.000 1.347 19 I CB -0.576 37.392 38.000 -0.053 0.000 1.044 19 I HN 0.048 nan 8.210 nan 0.000 0.408 20 D N 0.386 120.742 120.400 -0.074 0.000 2.144 20 D HA -0.125 4.516 4.640 0.001 0.000 0.199 20 D C 1.511 177.762 176.300 -0.082 0.000 0.984 20 D CA 0.652 54.612 54.000 -0.067 0.000 0.834 20 D CB -0.226 40.555 40.800 -0.033 0.000 0.955 20 D HN 0.195 nan 8.370 nan 0.000 0.465 24 S N 0.231 115.860 115.700 -0.119 0.000 2.383 24 S HA -0.207 4.264 4.470 0.001 0.000 0.227 24 S C 1.702 176.243 174.600 -0.097 0.000 1.026 24 S CA 2.089 60.226 58.200 -0.106 0.000 0.981 24 S CB -0.140 63.000 63.200 -0.101 0.000 0.818 24 S HN 0.661 nan 8.310 nan 0.000 0.472 25 Q N 0.776 120.519 119.800 -0.095 0.000 2.084 25 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 25 Q C 2.409 178.298 176.000 -0.186 0.000 0.978 25 Q CA 1.319 57.061 55.803 -0.103 0.000 0.844 25 Q CB -0.190 28.500 28.738 -0.081 0.000 0.898 25 Q HN 0.438 nan 8.270 nan 0.000 0.426 26 R N 0.442 120.794 120.500 -0.247 0.000 2.073 26 R HA -0.163 4.177 4.340 0.001 0.000 0.234 26 R C 2.180 178.373 176.300 -0.178 0.000 1.134 26 R CA 1.421 57.320 56.100 -0.336 0.000 0.952 26 R CB -0.319 29.756 30.300 -0.376 0.000 0.850 26 R HN 0.238 nan 8.270 nan 0.000 0.433 27 A N 0.396 123.139 122.820 -0.128 0.000 1.877 27 A HA -0.173 4.148 4.320 0.001 0.000 0.216 27 A C 2.513 180.073 177.584 -0.039 0.000 1.186 27 A CA 1.593 53.581 52.037 -0.080 0.000 0.620 27 A CB -0.956 17.990 19.000 -0.091 0.000 0.822 27 A HN 0.614 nan 8.150 nan 0.000 0.443 28 C N -0.872 118.401 119.300 -0.045 0.000 2.446 28 C HA 0.007 4.468 4.460 0.001 0.000 0.277 28 C C 2.664 177.672 174.990 0.030 0.000 1.275 28 C CA 0.918 59.943 59.018 0.013 0.000 1.727 28 C CB -1.473 26.268 27.740 0.002 0.000 2.010 28 C HN 0.617 nan 8.230 nan 0.000 0.486 29 L N 0.474 121.670 121.223 -0.044 0.000 2.056 29 L HA -0.150 4.190 4.340 0.001 0.000 0.207 29 L C 2.644 179.502 176.870 -0.020 0.000 1.078 29 L CA 1.557 56.364 54.840 -0.056 0.000 0.749 29 L CB -0.735 41.244 42.059 -0.133 0.000 0.901 29 L HN 0.433 nan 8.230 nan 0.000 0.433 30 E N -0.904 119.278 120.200 -0.028 0.000 2.077 30 E HA -0.280 4.070 4.350 0.001 0.000 0.193 30 E C 2.042 178.666 176.600 0.040 0.000 0.989 30 E CA 1.353 57.739 56.400 -0.023 0.000 0.800 30 E CB -0.140 29.526 29.700 -0.055 0.000 0.746 30 E HN 0.474 nan 8.360 nan 0.000 0.452 31 H N 0.613 119.662 119.070 -0.035 0.000 2.321 31 H HA -0.043 4.514 4.556 0.001 0.000 0.300 31 H C 1.879 177.199 175.328 -0.013 0.000 1.087 31 H CA 1.967 58.001 56.048 -0.024 0.000 1.319 31 H CB -0.205 29.538 29.762 -0.032 0.000 1.379 31 H HN 0.138 nan 8.280 nan 0.000 0.501 32 A N 0.516 123.291 122.820 -0.076 0.000 1.933 32 A HA -0.088 4.232 4.320 0.001 0.000 0.218 32 A C 2.607 180.134 177.584 -0.094 0.000 1.175 32 A CA 1.578 53.546 52.037 -0.114 0.000 0.628 32 A CB -0.829 18.168 19.000 -0.005 0.000 0.814 32 A HN 0.516 nan 8.150 nan 0.000 0.444 33 I N -0.220 120.322 120.570 -0.047 0.000 2.179 33 I HA -0.297 3.874 4.170 0.001 0.000 0.242 33 I C 2.991 179.081 176.117 -0.045 0.000 1.088 33 I CA 1.136 62.421 61.300 -0.025 0.000 1.357 33 I CB -0.352 37.655 38.000 0.012 0.000 1.051 33 I HN 0.354 nan 8.210 nan 0.000 0.409 34 A N -0.032 122.753 122.820 -0.059 0.000 1.908 34 A HA -0.230 4.091 4.320 0.001 0.000 0.218 34 A C 2.233 179.757 177.584 -0.100 0.000 1.181 34 A CA 1.409 53.409 52.037 -0.062 0.000 0.627 34 A CB -0.500 18.476 19.000 -0.041 0.000 0.818 34 A HN 0.412 nan 8.150 nan 0.000 0.445 35 Q N -0.493 119.195 119.800 -0.187 0.000 2.364 35 Q HA -0.081 4.259 4.340 0.001 0.000 0.207 35 Q C 1.422 177.356 176.000 -0.111 0.000 0.970 35 Q CA 1.660 57.349 55.803 -0.191 0.000 0.888 35 Q CB -0.321 28.219 28.738 -0.331 0.000 0.951 35 Q HN 0.857 nan 8.270 nan 0.000 0.469 36 T N -4.560 109.943 114.554 -0.086 0.000 3.132 36 T HA 0.468 4.819 4.350 0.001 0.000 0.274 36 T C 1.454 176.130 174.700 -0.040 0.000 1.011 36 T CA 0.347 62.413 62.100 -0.056 0.000 0.899 36 T CB 0.476 69.316 68.868 -0.047 0.000 1.089 36 T HN 0.099 nan 8.240 nan 0.000 0.543 37 A N 1.429 124.225 122.820 -0.039 0.000 2.067 37 A HA 0.346 4.666 4.320 0.001 0.000 0.219 37 A C 2.319 179.889 177.584 -0.024 0.000 1.158 37 A CA 1.100 53.120 52.037 -0.028 0.000 0.661 37 A CB -1.115 17.870 19.000 -0.025 0.000 0.801 37 A HN 0.612 nan 8.150 nan 0.000 0.452 38 G N -0.961 107.823 108.800 -0.027 0.000 2.920 38 G HA2 0.347 4.307 3.960 0.001 0.000 0.208 38 G HA3 0.347 4.307 3.960 0.001 0.000 0.208 38 G C 0.419 175.305 174.900 -0.022 0.000 1.159 38 G CA -0.113 44.974 45.100 -0.022 0.000 0.784 38 G HN 0.391 nan 8.290 nan 0.000 0.535 39 L N 0.632 121.840 121.223 -0.025 0.000 2.334 39 L HA 0.379 4.720 4.340 0.001 0.000 0.275 39 L C 1.234 178.089 176.870 -0.024 0.000 1.036 39 L CA -0.534 54.290 54.840 -0.027 0.000 0.807 39 L CB 2.144 44.183 42.059 -0.033 0.000 1.231 39 L HN 0.111 nan 8.230 nan 0.000 0.438 40 S N -0.828 114.858 115.700 -0.024 0.000 2.540 40 S HA 0.171 4.641 4.470 0.001 0.000 0.222 40 S C 0.734 175.319 174.600 -0.024 0.000 1.008 40 S CA -0.077 58.111 58.200 -0.020 0.000 0.939 40 S CB 0.388 63.577 63.200 -0.017 0.000 0.865 40 S HN 0.708 nan 8.310 nan 0.000 0.499 41 G N 3.172 111.949 108.800 -0.037 0.000 2.636 41 G HA2 0.479 4.439 3.960 0.001 0.000 0.246 41 G HA3 0.479 4.439 3.960 0.001 0.000 0.246 41 G C -2.615 172.259 174.900 -0.044 0.000 1.216 41 G CA -1.246 43.821 45.100 -0.055 0.000 0.854 41 G HN 0.284 nan 8.290 nan 0.000 0.572 42 P HA 0.219 nan 4.420 nan 0.000 0.274 42 P C -0.389 176.922 177.300 0.018 0.000 1.246 42 P CA -0.377 62.770 63.100 0.078 0.000 0.795 42 P CB 1.181 33.067 31.700 0.310 0.000 1.006 43 V N 2.174 122.185 119.914 0.161 0.000 2.439 43 V HA 0.172 4.292 4.120 0.001 0.000 0.282 43 V C -0.205 176.166 176.094 0.460 0.000 1.039 43 V CA -0.211 62.204 62.300 0.191 0.000 0.913 43 V CB -0.134 31.800 31.823 0.185 0.000 0.983 43 V HN 0.363 nan 8.190 nan 0.000 0.460 44 Y N 2.561 123.023 120.300 0.271 0.000 2.331 44 Y HA 0.565 5.115 4.550 0.000 0.000 0.338 44 Y C 0.253 176.322 175.900 0.282 0.000 0.992 44 Y CA -1.878 56.429 58.100 0.344 0.000 1.121 44 Y CB 1.546 40.125 38.460 0.198 0.000 1.184 44 Y HN 0.705 nan 8.280 nan 0.000 0.469 45 E N 3.868 124.371 120.200 0.505 0.000 2.092 45 E HA 0.431 4.782 4.350 0.001 0.000 0.271 45 E C -1.713 175.062 176.600 0.292 0.000 0.919 45 E CA -0.288 56.340 56.400 0.380 0.000 0.760 45 E CB 0.347 30.282 29.700 0.391 0.000 1.106 45 E HN 0.592 nan 8.360 nan 0.000 0.408 46 L N 4.736 126.034 121.223 0.126 0.000 2.259 46 L HA 0.678 5.018 4.340 0.001 0.000 0.288 46 L C 0.415 177.323 176.870 0.064 0.000 1.051 46 L CA -0.382 54.488 54.840 0.050 0.000 0.824 46 L CB 0.821 42.830 42.059 -0.085 0.000 1.206 46 L HN 0.828 nan 8.230 nan 0.000 0.429 47 G N 2.557 111.424 108.800 0.111 0.000 3.439 47 G HA2 -0.160 3.800 3.960 0.001 0.000 0.686 47 G HA3 -0.160 3.800 3.960 0.001 0.000 0.686 47 G C -0.319 174.639 174.900 0.096 0.000 1.075 47 G CA -0.427 44.723 45.100 0.083 0.000 0.926 47 G HN 0.526 nan 8.290 nan 0.000 0.485 48 L N 3.554 124.823 121.223 0.076 0.000 2.130 48 L HA 0.571 4.911 4.340 0.001 0.000 0.200 48 L C 2.391 179.323 176.870 0.103 0.000 1.075 48 L CA 3.132 58.017 54.840 0.075 0.000 0.768 48 L CB -0.902 41.163 42.059 0.010 0.000 0.933 48 L HN 2.540 nan 8.230 nan 0.000 0.451 49 G N 0.131 108.977 108.800 0.077 0.000 2.614 49 G HA2 -0.520 3.440 3.960 0.001 0.000 0.303 49 G HA3 -0.520 3.440 3.960 0.001 0.000 0.303 49 G C 1.099 176.060 174.900 0.102 0.000 1.270 49 G CA 0.590 45.738 45.100 0.079 0.000 0.988 49 G HN 0.589 nan 8.290 nan 0.000 0.551 50 N N 2.415 121.184 118.700 0.115 0.000 2.223 50 N HA -0.005 4.735 4.740 0.001 0.000 0.185 50 N C 1.863 177.479 175.510 0.176 0.000 1.016 50 N CA 2.421 55.551 53.050 0.134 0.000 0.863 50 N CB -0.424 38.132 38.487 0.115 0.000 0.983 50 N HN 2.157 nan 8.380 nan 0.000 0.429 51 G N 0.666 109.583 108.800 0.196 0.000 2.138 51 G HA2 -0.207 3.754 3.960 0.001 0.000 0.193 51 G HA3 -0.207 3.754 3.960 0.001 0.000 0.193 51 G C 0.936 176.015 174.900 0.299 0.000 0.998 51 G CA 0.243 45.511 45.100 0.280 0.000 0.668 51 G HN 0.372 nan 8.290 nan 0.000 0.516 52 R N -0.235 120.393 120.500 0.212 0.000 2.075 52 R HA -0.032 4.309 4.340 0.001 0.000 0.232 52 R C 2.618 179.055 176.300 0.228 0.000 1.126 52 R CA 1.933 58.141 56.100 0.179 0.000 0.963 52 R CB -0.531 29.828 30.300 0.099 0.000 0.858 52 R HN 0.379 nan 8.270 nan 0.000 0.435 53 T N 0.529 115.221 114.554 0.230 0.000 2.777 53 T HA -0.184 4.167 4.350 0.001 0.000 0.266 53 T C 1.468 176.346 174.700 0.297 0.000 1.040 53 T CA 1.239 63.473 62.100 0.223 0.000 1.141 53 T CB -0.404 68.625 68.868 0.267 0.000 0.868 53 T HN 0.282 nan 8.240 nan 0.000 0.444 54 Y N 1.683 122.115 120.300 0.219 0.000 2.128 54 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 54 Y C 2.543 178.559 175.900 0.194 0.000 1.154 54 Y CA 1.519 59.739 58.100 0.200 0.000 1.149 54 Y CB -0.706 37.865 38.460 0.185 0.000 0.976 54 Y HN 0.365 nan 8.280 nan 0.000 0.505 55 H N -1.295 117.766 119.070 -0.014 0.000 2.352 55 H HA -0.225 4.332 4.556 0.001 0.000 0.299 55 H C 2.070 177.374 175.328 -0.041 0.000 1.097 55 H CA 2.248 58.239 56.048 -0.095 0.000 1.311 55 H CB -0.371 29.421 29.762 0.051 0.000 1.377 55 H HN 0.553 nan 8.280 nan 0.000 0.504 56 H N 0.266 119.387 119.070 0.085 0.000 2.321 56 H HA -0.062 4.495 4.556 0.001 0.000 0.300 56 H C 2.675 178.029 175.328 0.043 0.000 1.087 56 H CA 1.669 57.766 56.048 0.081 0.000 1.319 56 H CB -0.213 29.576 29.762 0.045 0.000 1.379 56 H HN 0.231 nan 8.280 nan 0.000 0.501 57 L N -0.254 121.006 121.223 0.062 0.000 2.042 57 L HA -0.192 4.148 4.340 0.001 0.000 0.210 57 L C 2.749 179.555 176.870 -0.108 0.000 1.076 57 L CA 1.324 56.171 54.840 0.011 0.000 0.749 57 L CB -0.392 41.719 42.059 0.086 0.000 0.893 57 L HN 0.267 nan 8.230 nan 0.000 0.432 58 R N -0.220 120.109 120.500 -0.283 0.000 2.105 58 R HA -0.171 4.169 4.340 0.001 0.000 0.239 58 R C 2.293 178.425 176.300 -0.280 0.000 1.135 58 R CA 1.283 57.179 56.100 -0.340 0.000 0.967 58 R CB -0.088 29.891 30.300 -0.534 0.000 0.861 58 R HN 0.495 nan 8.270 nan 0.000 0.442 59 Q N -1.098 118.518 119.800 -0.308 0.000 2.269 59 Q HA -0.067 4.273 4.340 0.001 0.000 0.201 59 Q C 1.529 177.292 176.000 -0.396 0.000 0.946 59 Q CA 1.133 56.732 55.803 -0.341 0.000 0.877 59 Q CB 0.020 28.539 28.738 -0.365 0.000 0.963 59 Q HN 0.599 nan 8.270 nan 0.000 0.472 60 H N -0.479 118.441 119.070 -0.250 0.000 2.639 60 H HA 0.220 4.776 4.556 0.000 0.000 0.267 60 H C 0.125 175.386 175.328 -0.110 0.000 0.958 60 H CA 0.006 55.944 56.048 -0.183 0.000 1.221 60 H CB 1.254 30.891 29.762 -0.209 0.000 1.446 60 H HN -0.076 nan 8.280 nan 0.000 0.512 61 V N 3.319 123.229 119.914 -0.006 0.000 2.461 61 V HA 0.080 4.201 4.120 0.001 0.000 0.275 61 V C -0.118 175.953 176.094 -0.039 0.000 1.047 61 V CA -0.058 62.237 62.300 -0.008 0.000 0.955 61 V CB 1.303 33.130 31.823 0.008 0.000 0.988 61 V HN 0.297 nan 8.190 nan 0.000 0.471 62 Q N 2.885 122.666 119.800 -0.031 0.000 2.340 62 Q HA 0.611 4.952 4.340 0.001 0.000 0.268 62 Q C 0.865 176.849 176.000 -0.025 0.000 1.031 62 Q CA -0.212 55.568 55.803 -0.039 0.000 0.804 62 Q CB 1.931 30.644 28.738 -0.042 0.000 1.286 62 Q HN 1.006 nan 8.270 nan 0.000 0.448 63 G N 2.217 111.002 108.800 -0.025 0.000 2.153 63 G HA2 -0.308 3.652 3.960 0.001 0.000 0.252 63 G HA3 -0.308 3.652 3.960 0.001 0.000 0.252 63 G C -0.105 174.788 174.900 -0.010 0.000 0.994 63 G CA 0.161 45.251 45.100 -0.018 0.000 0.698 63 G HN 0.478 nan 8.290 nan 0.000 0.521 64 R N -0.391 120.105 120.500 -0.005 0.000 2.725 64 R HA 0.458 4.798 4.340 0.001 0.000 0.277 64 R C -0.443 175.867 176.300 0.016 0.000 0.987 64 R CA -0.959 55.147 56.100 0.009 0.000 0.901 64 R CB 1.495 31.806 30.300 0.017 0.000 1.207 64 R HN 0.218 nan 8.270 nan 0.000 0.463 65 E N 1.960 122.178 120.200 0.031 0.000 2.349 65 E HA 0.271 4.621 4.350 0.001 0.000 0.265 65 E C -0.367 176.273 176.600 0.066 0.000 1.064 65 E CA -0.172 56.230 56.400 0.002 0.000 0.886 65 E CB 1.288 30.971 29.700 -0.029 0.000 1.036 65 E HN 0.340 nan 8.360 nan 0.000 0.413 66 I N 2.653 123.237 120.570 0.022 0.000 2.382 66 I HA 0.201 4.372 4.170 0.001 0.000 0.286 66 I C -0.964 175.188 176.117 0.058 0.000 1.002 66 I CA -0.641 60.767 61.300 0.179 0.000 1.135 66 I CB 0.681 38.852 38.000 0.286 0.000 1.288 66 I HN 0.328 nan 8.210 nan 0.000 0.448 67 Y N 5.161 125.638 120.300 0.296 0.000 2.342 67 Y HA 0.516 5.066 4.550 0.001 0.000 0.334 67 Y C 0.086 176.079 175.900 0.154 0.000 1.067 67 Y CA -0.756 57.439 58.100 0.158 0.000 1.128 67 Y CB 1.687 40.208 38.460 0.100 0.000 1.200 67 Y HN 0.176 nan 8.280 nan 0.000 0.464 68 V N 4.925 124.883 119.914 0.074 0.000 2.417 68 V HA 0.328 4.448 4.120 0.001 0.000 0.291 68 V C -0.834 175.243 176.094 -0.028 0.000 1.024 68 V CA -0.979 61.344 62.300 0.039 0.000 0.861 68 V CB 0.742 32.421 31.823 -0.241 0.000 0.985 68 V HN 0.453 nan 8.190 nan 0.000 0.436 69 F N 3.635 123.575 119.950 -0.017 0.000 2.411 69 F HA 0.743 5.270 4.527 0.000 0.000 0.352 69 F C 0.222 176.011 175.800 -0.018 0.000 1.123 69 F CA -0.476 57.506 58.000 -0.031 0.000 1.044 69 F CB 1.558 40.530 39.000 -0.046 0.000 1.135 69 F HN 0.516 nan 8.300 nan 0.000 0.461 70 E N 2.080 122.343 120.200 0.106 0.000 2.375 70 E HA 0.365 4.716 4.350 0.001 0.000 0.280 70 E C -0.037 176.585 176.600 0.036 0.000 0.972 70 E CA -0.751 55.686 56.400 0.063 0.000 0.782 70 E CB 1.232 30.946 29.700 0.023 0.000 1.229 70 E HN 0.551 nan 8.360 nan 0.000 0.439 71 R N 1.851 122.370 120.500 0.031 0.000 2.140 71 R HA 0.566 4.906 4.340 0.001 0.000 0.213 71 R C 0.042 176.346 176.300 0.005 0.000 1.059 71 R CA 0.546 56.656 56.100 0.017 0.000 1.000 71 R CB 0.449 30.757 30.300 0.014 0.000 0.910 71 R HN 0.222 nan 8.270 nan 0.000 0.455 72 A N 1.399 124.222 122.820 0.005 0.000 2.476 72 A HA 0.457 4.777 4.320 0.001 0.000 0.280 72 A C -0.923 176.664 177.584 0.006 0.000 1.081 72 A CA -0.686 51.352 52.037 0.003 0.000 0.753 72 A CB 1.931 20.932 19.000 0.002 0.000 1.248 72 A HN 0.028 nan 8.150 nan 0.000 0.424 73 V N 1.877 121.793 119.914 0.002 0.000 2.470 73 V HA 0.476 4.596 4.120 0.001 0.000 0.276 73 V C 0.933 177.035 176.094 0.015 0.000 1.040 73 V CA 1.044 63.347 62.300 0.005 0.000 1.008 73 V CB 1.016 32.836 31.823 -0.006 0.000 0.990 73 V HN 1.359 nan 8.190 nan 0.000 0.477 74 A N 3.661 126.498 122.820 0.028 0.000 2.709 74 A HA 0.479 4.800 4.320 0.001 0.000 0.241 74 A C 0.514 178.134 177.584 0.061 0.000 0.879 74 A CA -0.170 51.889 52.037 0.037 0.000 1.120 74 A CB 0.180 19.200 19.000 0.033 0.000 1.226 74 A HN 0.784 nan 8.150 nan 0.000 0.468 75 S N -0.115 115.626 115.700 0.069 0.000 2.603 75 S HA 0.312 4.783 4.470 0.001 0.000 0.268 75 S C 0.253 174.931 174.600 0.131 0.000 1.317 75 S CA -0.450 57.819 58.200 0.115 0.000 1.012 75 S CB 0.353 63.629 63.200 0.126 0.000 0.926 75 S HN 0.529 nan 8.310 nan 0.000 0.539 76 H N 2.004 121.118 119.070 0.073 0.000 2.972 76 H HA 0.052 4.609 4.556 0.001 0.000 0.343 76 H C -1.809 173.562 175.328 0.072 0.000 1.054 76 H CA -1.089 54.994 56.048 0.059 0.000 1.412 76 H CB 0.606 30.396 29.762 0.046 0.000 1.385 76 H HN 0.377 nan 8.280 nan 0.000 0.600 77 P HA -0.159 nan 4.420 nan 0.000 0.216 77 P C 0.761 178.042 177.300 -0.032 0.000 1.150 77 P CA 1.599 64.607 63.100 -0.154 0.000 0.837 77 P CB 0.073 31.650 31.700 -0.205 0.000 0.786 78 D N -1.673 118.715 120.400 -0.020 0.000 2.371 78 D HA -0.021 4.619 4.640 0.001 0.000 0.234 78 D C 0.256 176.720 176.300 0.273 0.000 1.049 78 D CA 0.614 54.697 54.000 0.138 0.000 0.907 78 D CB -0.829 40.071 40.800 0.168 0.000 0.891 78 D HN 0.021 nan 8.370 nan 0.000 0.531 79 S N -0.788 115.083 115.700 0.286 0.000 2.751 79 S HA 0.184 4.654 4.470 0.001 0.000 0.247 79 S C -0.243 174.609 174.600 0.420 0.000 1.103 79 S CA -0.624 57.820 58.200 0.407 0.000 1.090 79 S CB 0.728 64.163 63.200 0.392 0.000 0.928 79 S HN 0.127 nan 8.310 nan 0.000 0.502 80 T N 5.281 120.012 114.554 0.295 0.000 2.771 80 T HA 0.413 4.764 4.350 0.001 0.000 0.281 80 T C -2.574 172.238 174.700 0.186 0.000 0.982 80 T CA -1.470 60.733 62.100 0.171 0.000 0.978 80 T CB 1.303 70.223 68.868 0.087 0.000 0.930 80 T HN 0.089 nan 8.240 nan 0.000 0.447 81 P HA 0.286 nan 4.420 nan 0.000 0.271 81 P C -2.686 174.620 177.300 0.010 0.000 1.216 81 P CA -1.523 61.558 63.100 -0.030 0.000 0.776 81 P CB -0.345 31.166 31.700 -0.316 0.000 0.881 82 P HA 0.038 nan 4.420 nan 0.000 0.267 82 P C 1.029 178.320 177.300 -0.015 0.000 1.200 82 P CA 0.157 63.264 63.100 0.012 0.000 0.772 82 P CB 0.498 32.205 31.700 0.011 0.000 0.855 83 E N 2.987 123.182 120.200 -0.008 0.000 2.147 83 E HA -0.250 4.100 4.350 0.001 0.000 0.199 83 E C 1.854 178.452 176.600 -0.003 0.000 1.005 83 E CA 2.116 58.510 56.400 -0.011 0.000 0.810 83 E CB -0.815 28.883 29.700 -0.004 0.000 0.736 83 E HN 0.502 nan 8.360 nan 0.000 0.460 84 A N -0.393 122.431 122.820 0.006 0.000 2.067 84 A HA -0.142 4.178 4.320 0.001 0.000 0.219 84 A C 1.796 179.412 177.584 0.054 0.000 1.158 84 A CA 1.467 53.526 52.037 0.038 0.000 0.661 84 A CB -0.206 18.817 19.000 0.037 0.000 0.801 84 A HN 0.234 nan 8.150 nan 0.000 0.452 85 Q N -1.508 118.263 119.800 -0.048 0.000 2.219 85 Q HA 0.367 4.707 4.340 0.001 0.000 0.209 85 Q C -0.406 175.559 176.000 -0.060 0.000 0.854 85 Q CA -0.101 55.595 55.803 -0.178 0.000 0.960 85 Q CB 0.604 29.134 28.738 -0.347 0.000 1.116 85 Q HN 0.505 nan 8.270 nan 0.000 0.500 86 L N 0.648 121.845 121.223 -0.043 0.000 2.275 86 L HA 0.481 4.822 4.340 0.001 0.000 0.288 86 L C -1.001 175.795 176.870 -0.123 0.000 1.046 86 L CA -0.280 54.504 54.840 -0.093 0.000 0.805 86 L CB 0.796 42.806 42.059 -0.081 0.000 1.193 86 L HN 0.053 nan 8.230 nan 0.000 0.426 87 I N 6.757 127.166 120.570 -0.268 0.000 2.388 87 I HA 0.267 4.437 4.170 0.001 0.000 0.281 87 I C -0.598 175.381 176.117 -0.231 0.000 1.046 87 I CA -0.283 60.794 61.300 -0.372 0.000 1.187 87 I CB 0.748 38.211 38.000 -0.895 0.000 1.351 87 I HN 0.431 nan 8.210 nan 0.000 0.472 88 L N 6.069 127.217 121.223 -0.125 0.000 2.305 88 L HA 0.766 5.107 4.340 0.001 0.000 0.281 88 L C 0.709 177.560 176.870 -0.031 0.000 1.085 88 L CA 0.041 54.845 54.840 -0.060 0.000 0.813 88 L CB 1.249 43.281 42.059 -0.045 0.000 1.157 88 L HN 0.830 nan 8.230 nan 0.000 0.436 89 G N 2.850 111.651 108.800 0.002 0.000 2.346 89 G HA2 -0.113 3.847 3.960 0.001 0.000 0.294 89 G HA3 -0.113 3.847 3.960 0.001 0.000 0.294 89 G C -1.740 173.191 174.900 0.053 0.000 1.294 89 G CA -0.828 44.284 45.100 0.020 0.000 0.962 89 G HN 0.492 nan 8.290 nan 0.000 0.508 90 D N 0.657 121.090 120.400 0.055 0.000 2.312 90 D HA 0.292 4.932 4.640 0.001 0.000 0.252 90 D C 2.155 178.521 176.300 0.110 0.000 1.150 90 D CA -0.047 54.000 54.000 0.079 0.000 0.870 90 D CB 1.014 41.852 40.800 0.064 0.000 1.153 90 D HN 0.663 nan 8.370 nan 0.000 0.457 91 I N 1.724 122.382 120.570 0.147 0.000 2.657 91 I HA -0.206 3.965 4.170 0.001 0.000 0.261 91 I C 1.826 177.995 176.117 0.086 0.000 1.212 91 I CA 0.558 61.940 61.300 0.135 0.000 1.453 91 I CB -0.088 37.966 38.000 0.091 0.000 1.092 91 I HN 0.186 nan 8.210 nan 0.000 0.452 92 R N 1.298 121.859 120.500 0.101 0.000 2.120 92 R HA -0.115 4.225 4.340 0.001 0.000 0.234 92 R C 1.944 178.274 176.300 0.051 0.000 1.123 92 R CA 1.907 58.044 56.100 0.063 0.000 0.975 92 R CB -0.213 30.136 30.300 0.082 0.000 0.866 92 R HN 0.630 nan 8.270 nan 0.000 0.446 93 E N -0.765 119.470 120.200 0.059 0.000 2.162 93 E HA -0.057 4.294 4.350 0.001 0.000 0.193 93 E C 1.968 178.603 176.600 0.058 0.000 0.953 93 E CA 1.318 57.746 56.400 0.047 0.000 0.849 93 E CB 0.102 29.823 29.700 0.035 0.000 0.810 93 E HN 0.338 nan 8.360 nan 0.000 0.470 94 T N -0.052 114.552 114.554 0.083 0.000 2.951 94 T HA -0.005 4.345 4.350 0.001 0.000 0.268 94 T C 2.056 176.859 174.700 0.171 0.000 1.073 94 T CA 0.387 62.550 62.100 0.104 0.000 1.134 94 T CB -0.258 68.684 68.868 0.123 0.000 0.884 94 T HN -0.016 nan 8.240 nan 0.000 0.479 95 L N 1.185 122.496 121.223 0.147 0.000 1.994 95 L HA 0.023 4.363 4.340 0.001 0.000 0.208 95 L C -0.287 176.741 176.870 0.263 0.000 1.071 95 L CA 1.489 56.404 54.840 0.125 0.000 0.745 95 L CB -1.304 40.733 42.059 -0.037 0.000 0.892 95 L HN 0.225 nan 8.230 nan 0.000 0.431 96 P HA -0.154 nan 4.420 nan 0.000 0.217 96 P C 1.398 178.741 177.300 0.072 0.000 1.150 96 P CA 1.708 64.875 63.100 0.112 0.000 0.832 96 P CB -0.032 31.704 31.700 0.059 0.000 0.787 97 A N -0.816 122.035 122.820 0.053 0.000 1.902 97 A HA -0.179 4.141 4.320 0.001 0.000 0.217 97 A C 2.218 179.781 177.584 -0.035 0.000 1.181 97 A CA 2.399 54.434 52.037 -0.003 0.000 0.623 97 A CB -1.884 17.102 19.000 -0.022 0.000 0.818 97 A HN 0.162 nan 8.150 nan 0.000 0.443 98 T N -0.062 114.507 114.554 0.025 0.000 2.821 98 T HA -0.088 4.262 4.350 0.001 0.000 0.267 98 T C 1.786 176.537 174.700 0.085 0.000 1.046 98 T CA 1.323 63.409 62.100 -0.024 0.000 1.139 98 T CB -0.302 68.629 68.868 0.105 0.000 0.871 98 T HN 0.280 nan 8.240 nan 0.000 0.454 99 L N 1.849 123.183 121.223 0.185 0.000 2.083 99 L HA -0.110 4.231 4.340 0.001 0.000 0.209 99 L C 2.570 179.424 176.870 -0.027 0.000 1.083 99 L CA 1.738 56.564 54.840 -0.023 0.000 0.752 99 L CB -0.662 41.263 42.059 -0.224 0.000 0.899 99 L HN 0.112 nan 8.230 nan 0.000 0.433 100 E N -0.912 119.268 120.200 -0.033 0.000 2.110 100 E HA -0.240 4.111 4.350 0.001 0.000 0.193 100 E C 2.307 178.871 176.600 -0.060 0.000 0.988 100 E CA 1.262 57.637 56.400 -0.042 0.000 0.804 100 E CB -0.498 29.176 29.700 -0.043 0.000 0.745 100 E HN 0.579 nan 8.360 nan 0.000 0.458 101 R N -1.215 119.200 120.500 -0.140 0.000 2.062 101 R HA -0.009 4.331 4.340 0.001 0.000 0.226 101 R C 1.532 177.774 176.300 -0.097 0.000 1.125 101 R CA 1.566 57.508 56.100 -0.262 0.000 0.966 101 R CB -0.053 29.878 30.300 -0.615 0.000 0.861 101 R HN 0.330 nan 8.270 nan 0.000 0.433 102 F N -0.408 119.562 119.950 0.034 0.000 2.724 102 F HA 0.392 4.919 4.527 0.000 0.000 0.306 102 F C 1.228 177.057 175.800 0.049 0.000 1.100 102 F CA 0.261 58.292 58.000 0.053 0.000 1.255 102 F CB 0.158 39.220 39.000 0.105 0.000 1.072 102 F HN 0.326 nan 8.300 nan 0.000 0.589 103 G N 1.028 109.939 108.800 0.184 0.000 2.641 103 G HA2 -0.088 3.873 3.960 0.001 0.000 0.254 103 G HA3 -0.088 3.873 3.960 0.001 0.000 0.254 103 G C 0.393 175.329 174.900 0.060 0.000 1.315 103 G CA -0.341 44.803 45.100 0.073 0.000 0.907 103 G HN 0.730 nan 8.290 nan 0.000 0.572 104 A N 0.024 122.848 122.820 0.006 0.000 3.077 104 A HA 0.589 4.909 4.320 0.001 0.000 0.255 104 A C 1.482 179.068 177.584 0.003 0.000 1.728 104 A CA 1.457 53.488 52.037 -0.010 0.000 1.383 104 A CB -0.929 18.051 19.000 -0.033 0.000 1.097 104 A HN 2.101 nan 8.150 nan 0.000 0.634 105 T N -2.969 111.599 114.554 0.023 0.000 3.040 105 T HA 0.514 4.864 4.350 0.001 0.000 0.266 105 T C 0.713 175.362 174.700 -0.086 0.000 1.005 105 T CA 0.477 62.567 62.100 -0.017 0.000 0.906 105 T CB 0.008 68.877 68.868 0.002 0.000 1.082 105 T HN 0.743 nan 8.240 nan 0.000 0.531 106 A N 1.873 124.601 122.820 -0.153 0.000 2.440 106 A HA 0.572 4.892 4.320 0.001 0.000 0.251 106 A C 1.571 179.041 177.584 -0.189 0.000 1.089 106 A CA 0.035 51.867 52.037 -0.341 0.000 0.779 106 A CB 0.385 18.974 19.000 -0.685 0.000 1.022 106 A HN 0.532 nan 8.150 nan 0.000 0.492 107 S N 1.547 117.154 115.700 -0.154 0.000 2.458 107 S HA 0.277 4.747 4.470 0.001 0.000 0.223 107 S C 0.164 174.725 174.600 -0.065 0.000 1.019 107 S CA 0.631 58.780 58.200 -0.084 0.000 0.937 107 S CB -0.208 62.960 63.200 -0.054 0.000 0.788 107 S HN 1.219 nan 8.310 nan 0.000 0.511 108 L N 1.254 122.436 121.223 -0.068 0.000 2.543 108 L HA 0.645 4.985 4.340 0.001 0.000 0.265 108 L C -1.848 175.037 176.870 0.025 0.000 0.945 108 L CA -0.625 54.214 54.840 -0.001 0.000 0.869 108 L CB 2.141 44.220 42.059 0.034 0.000 1.294 108 L HN 0.003 nan 8.230 nan 0.000 0.405 109 V N 4.738 124.692 119.914 0.068 0.000 2.444 109 V HA 0.466 4.587 4.120 0.001 0.000 0.294 109 V C -0.621 175.599 176.094 0.211 0.000 1.022 109 V CA -0.500 61.877 62.300 0.128 0.000 0.850 109 V CB 1.426 33.291 31.823 0.070 0.000 0.992 109 V HN 0.844 nan 8.190 nan 0.000 0.426 110 H N 4.184 123.340 119.070 0.145 0.000 2.481 110 H HA 0.778 5.334 4.556 0.000 0.000 0.333 110 H C -0.723 174.691 175.328 0.144 0.000 1.066 110 H CA -0.511 55.627 56.048 0.150 0.000 1.209 110 H CB 1.880 31.736 29.762 0.157 0.000 1.445 110 H HN 0.768 nan 8.280 nan 0.000 0.488 111 A N 4.250 126.860 122.820 -0.350 0.000 2.330 111 A HA 0.267 4.587 4.320 0.001 0.000 0.313 111 A C -0.868 176.496 177.584 -0.366 0.000 1.124 111 A CA -0.729 51.132 52.037 -0.293 0.000 0.774 111 A CB 1.106 20.077 19.000 -0.048 0.000 1.198 111 A HN 0.790 nan 8.150 nan 0.000 0.465 112 D N 2.747 122.987 120.400 -0.266 0.000 2.656 112 D HA 0.344 4.984 4.640 0.001 0.000 0.303 112 D C 0.000 176.304 176.300 0.007 0.000 1.199 112 D CA -0.106 53.853 54.000 -0.067 0.000 0.797 112 D CB 0.084 40.889 40.800 0.008 0.000 1.170 112 D HN 0.333 nan 8.370 nan 0.000 0.509 113 L N 0.368 121.614 121.223 0.039 0.000 2.585 113 L HA 0.412 4.752 4.340 0.001 0.000 0.226 113 L C 1.572 178.441 176.870 -0.002 0.000 1.113 113 L CA -0.123 54.748 54.840 0.052 0.000 0.876 113 L CB 0.429 42.601 42.059 0.189 0.000 1.072 113 L HN 0.272 nan 8.230 nan 0.000 0.468 114 G N -0.269 108.542 108.800 0.018 0.000 2.491 114 G HA2 0.408 4.368 3.960 0.001 0.000 0.242 114 G HA3 0.408 4.368 3.960 0.001 0.000 0.242 114 G C 0.241 175.084 174.900 -0.094 0.000 1.266 114 G CA 0.231 45.322 45.100 -0.015 0.000 0.844 114 G HN 0.193 nan 8.290 nan 0.000 0.571 115 G N -0.732 107.989 108.800 -0.132 0.000 2.890 115 G HA2 0.373 4.334 3.960 0.001 0.000 0.189 115 G HA3 0.373 4.334 3.960 0.001 0.000 0.189 115 G C 0.639 175.388 174.900 -0.251 0.000 1.342 115 G CA -0.375 44.580 45.100 -0.242 0.000 1.026 115 G HN 0.593 nan 8.290 nan 0.000 0.579 116 H N -0.255 118.806 119.070 -0.015 0.000 2.548 116 H HA 0.066 4.623 4.556 0.001 0.000 0.268 116 H C 0.344 175.673 175.328 0.000 0.000 0.975 116 H CA 0.302 56.344 56.048 -0.009 0.000 1.195 116 H CB 0.364 30.112 29.762 -0.023 0.000 1.397 116 H HN 0.213 nan 8.280 nan 0.000 0.572 117 N N 1.483 120.229 118.700 0.077 0.000 2.462 117 N HA -0.046 4.694 4.740 0.001 0.000 0.242 117 N C 1.374 176.910 175.510 0.042 0.000 1.010 117 N CA 0.008 53.090 53.050 0.054 0.000 0.939 117 N CB 1.272 39.780 38.487 0.035 0.000 1.127 117 N HN -0.007 nan 8.380 nan 0.000 0.509 118 R N 3.738 124.269 120.500 0.052 0.000 2.091 118 R HA -0.063 4.277 4.340 0.001 0.000 0.238 118 R C 1.359 177.690 176.300 0.053 0.000 1.136 118 R CA 2.028 58.162 56.100 0.056 0.000 0.959 118 R CB -0.672 29.665 30.300 0.060 0.000 0.856 118 R HN 0.777 nan 8.270 nan 0.000 0.437 119 E N -0.192 120.034 120.200 0.043 0.000 2.072 119 E HA -0.049 4.302 4.350 0.001 0.000 0.190 119 E C 2.348 178.970 176.600 0.038 0.000 0.982 119 E CA 1.417 57.840 56.400 0.038 0.000 0.803 119 E CB -0.058 29.660 29.700 0.029 0.000 0.755 119 E HN 0.479 nan 8.360 nan 0.000 0.453 120 K N 0.659 121.078 120.400 0.032 0.000 2.057 120 K HA -0.118 4.203 4.320 0.001 0.000 0.207 120 K C 1.854 178.490 176.600 0.059 0.000 1.049 120 K CA 1.093 57.398 56.287 0.030 0.000 0.931 120 K CB -0.083 32.419 32.500 0.003 0.000 0.714 120 K HN 0.036 nan 8.250 nan 0.000 0.440 121 N N 1.471 120.205 118.700 0.057 0.000 2.104 121 N HA -0.193 4.547 4.740 0.001 0.000 0.190 121 N C 1.497 177.083 175.510 0.128 0.000 1.024 121 N CA 1.573 54.680 53.050 0.094 0.000 0.853 121 N CB -0.444 38.086 38.487 0.073 0.000 1.008 121 N HN 0.287 nan 8.380 nan 0.000 0.424 122 D N 0.572 121.028 120.400 0.093 0.000 2.144 122 D HA -0.027 4.613 4.640 0.001 0.000 0.200 122 D C 1.855 178.183 176.300 0.048 0.000 0.978 122 D CA 0.825 54.882 54.000 0.094 0.000 0.833 122 D CB 0.186 41.040 40.800 0.090 0.000 0.961 122 D HN 0.126 nan 8.370 nan 0.000 0.470 123 R N -0.921 119.598 120.500 0.031 0.000 2.096 123 R HA -0.100 4.240 4.340 0.001 0.000 0.235 123 R C 2.097 178.406 176.300 0.015 0.000 1.127 123 R CA 1.016 57.106 56.100 -0.018 0.000 0.968 123 R CB -0.479 29.824 30.300 0.005 0.000 0.861 123 R HN 0.274 nan 8.270 nan 0.000 0.440 124 F N 1.392 121.303 119.950 -0.064 0.000 2.163 124 F HA -0.043 4.485 4.527 0.001 0.000 0.297 124 F C 2.290 178.050 175.800 -0.067 0.000 1.094 124 F CA 0.961 58.925 58.000 -0.059 0.000 1.290 124 F CB -0.385 38.592 39.000 -0.038 0.000 1.017 124 F HN -0.035 nan 8.300 nan 0.000 0.483 125 A N 0.602 123.411 122.820 -0.018 0.000 1.908 125 A HA -0.247 4.073 4.320 0.001 0.000 0.218 125 A C 2.430 179.912 177.584 -0.169 0.000 1.181 125 A CA 1.907 53.888 52.037 -0.095 0.000 0.627 125 A CB -0.907 18.115 19.000 0.038 0.000 0.818 125 A HN 0.449 nan 8.150 nan 0.000 0.445 126 R N -0.549 119.806 120.500 -0.241 0.000 2.070 126 R HA -0.099 4.241 4.340 0.001 0.000 0.233 126 R C 2.206 178.293 176.300 -0.354 0.000 1.137 126 R CA 1.718 57.506 56.100 -0.520 0.000 0.945 126 R CB -0.456 29.375 30.300 -0.782 0.000 0.845 126 R HN 0.542 nan 8.270 nan 0.000 0.430 127 L N 0.453 121.490 121.223 -0.311 0.000 2.046 127 L HA -0.157 4.183 4.340 0.001 0.000 0.208 127 L C 2.153 178.834 176.870 -0.315 0.000 1.077 127 L CA 1.303 55.979 54.840 -0.273 0.000 0.747 127 L CB -0.158 41.767 42.059 -0.223 0.000 0.896 127 L HN 0.283 nan 8.230 nan 0.000 0.432 128 I N -1.120 119.169 120.570 -0.468 0.000 3.059 128 I HA -0.124 4.046 4.170 0.001 0.000 0.270 128 I C 2.302 178.280 176.117 -0.231 0.000 1.238 128 I CA 0.815 61.859 61.300 -0.427 0.000 1.478 128 I CB 0.026 37.615 38.000 -0.686 0.000 1.097 128 I HN 0.148 nan 8.210 nan 0.000 0.455 129 S N 2.004 117.556 115.700 -0.247 0.000 2.359 129 S HA -0.099 4.372 4.470 0.001 0.000 0.223 129 S C -0.562 174.069 174.600 0.051 0.000 1.039 129 S CA 2.053 60.121 58.200 -0.221 0.000 1.042 129 S CB -1.347 61.552 63.200 -0.501 0.000 0.915 129 S HN 0.420 nan 8.310 nan 0.000 0.439 130 P HA 0.038 nan 4.420 nan 0.000 0.229 130 P C 1.071 178.407 177.300 0.061 0.000 1.160 130 P CA 0.761 63.893 63.100 0.054 0.000 0.777 130 P CB -0.162 31.540 31.700 0.002 0.000 0.814 131 L N -1.322 119.919 121.223 0.030 0.000 2.240 131 L HA 0.011 4.351 4.340 0.001 0.000 0.211 131 L C 2.563 179.523 176.870 0.151 0.000 1.106 131 L CA 0.894 55.770 54.840 0.060 0.000 0.793 131 L CB -0.532 41.522 42.059 -0.009 0.000 0.927 131 L HN -0.124 nan 8.230 nan 0.000 0.446 132 I N -0.293 120.357 120.570 0.132 0.000 2.400 132 I HA -0.195 3.975 4.170 0.001 0.000 0.248 132 I C 2.519 178.764 176.117 0.212 0.000 1.109 132 I CA 0.750 62.146 61.300 0.160 0.000 1.425 132 I CB -0.082 38.005 38.000 0.145 0.000 1.094 132 I HN 0.238 nan 8.210 nan 0.000 0.425 133 E N 1.714 122.019 120.200 0.176 0.000 2.086 133 E HA -0.235 4.115 4.350 0.001 0.000 0.200 133 E C -0.782 175.821 176.600 0.006 0.000 1.012 133 E CA 1.764 58.162 56.400 -0.004 0.000 0.812 133 E CB -0.648 29.083 29.700 0.051 0.000 0.743 133 E HN 0.316 nan 8.360 nan 0.000 0.453 134 P HA -0.113 nan 4.420 nan 0.000 0.234 134 P C 0.343 177.590 177.300 -0.089 0.000 1.167 134 P CA 1.047 64.123 63.100 -0.041 0.000 0.763 134 P CB -0.015 31.636 31.700 -0.083 0.000 0.835 135 H N -1.258 117.823 119.070 0.018 0.000 2.512 135 H HA 0.137 4.693 4.556 0.001 0.000 0.279 135 H C 0.862 176.171 175.328 -0.033 0.000 0.999 135 H CA 0.228 56.306 56.048 0.050 0.000 1.283 135 H CB 0.120 29.967 29.762 0.142 0.000 1.421 135 H HN 0.178 nan 8.280 nan 0.000 0.554 136 L N 1.774 123.014 121.223 0.028 0.000 2.360 136 L HA 0.227 4.567 4.340 0.001 0.000 0.276 136 L C 0.737 177.580 176.870 -0.046 0.000 1.121 136 L CA -0.606 54.209 54.840 -0.042 0.000 0.845 136 L CB 0.889 42.900 42.059 -0.082 0.000 1.143 136 L HN 0.091 nan 8.230 nan 0.000 0.452 137 A N 4.218 127.007 122.820 -0.052 0.000 2.386 137 A HA 0.163 4.483 4.320 0.001 0.000 0.246 137 A C 0.115 177.674 177.584 -0.042 0.000 1.089 137 A CA -0.290 51.722 52.037 -0.042 0.000 0.790 137 A CB 0.144 19.117 19.000 -0.044 0.000 1.042 137 A HN 0.758 nan 8.150 nan 0.000 0.497 138 Q N -0.346 119.434 119.800 -0.033 0.000 2.286 138 Q HA 0.337 4.677 4.340 0.001 0.000 0.290 138 Q C 1.226 177.208 176.000 -0.030 0.000 1.049 138 Q CA 1.176 56.961 55.803 -0.030 0.000 0.923 138 Q CB 0.312 29.037 28.738 -0.022 0.000 1.183 138 Q HN 1.542 nan 8.270 nan 0.000 0.383 139 G N 2.012 110.794 108.800 -0.030 0.000 2.199 139 G HA2 -0.264 3.696 3.960 0.001 0.000 0.254 139 G HA3 -0.264 3.696 3.960 0.001 0.000 0.254 139 G C 0.488 175.367 174.900 -0.036 0.000 0.982 139 G CA -0.305 44.777 45.100 -0.030 0.000 0.632 139 G HN 0.896 nan 8.290 nan 0.000 0.529 140 G N -0.487 108.288 108.800 -0.042 0.000 2.544 140 G HA2 0.569 4.530 3.960 0.001 0.000 0.242 140 G HA3 0.569 4.530 3.960 0.001 0.000 0.242 140 G C -0.113 174.766 174.900 -0.037 0.000 1.247 140 G CA 0.156 45.228 45.100 -0.047 0.000 0.840 140 G HN 0.563 nan 8.290 nan 0.000 0.578 144 S N 1.546 117.478 115.700 0.386 0.000 2.549 144 S HA 0.631 5.101 4.470 0.001 0.000 0.280 144 S C 0.740 175.548 174.600 0.347 0.000 1.109 144 S CA 0.206 58.594 58.200 0.314 0.000 0.905 144 S CB 2.182 65.564 63.200 0.304 0.000 1.081 144 S HN 1.280 nan 8.310 nan 0.000 0.477 145 S N 1.665 117.516 115.700 0.253 0.000 2.593 145 S HA 0.271 4.742 4.470 0.001 0.000 0.217 145 S C -0.206 174.569 174.600 0.291 0.000 0.966 145 S CA -0.193 58.160 58.200 0.256 0.000 0.914 145 S CB -0.261 63.046 63.200 0.178 0.000 0.776 145 S HN 0.655 nan 8.310 nan 0.000 0.523 146 D N 1.507 122.060 120.400 0.254 0.000 2.498 146 D HA 0.286 4.926 4.640 0.001 0.000 0.247 146 D C -0.130 176.079 176.300 -0.153 0.000 1.070 146 D CA -0.580 53.492 54.000 0.119 0.000 0.842 146 D CB 1.952 42.793 40.800 0.068 0.000 1.361 146 D HN 0.124 nan 8.370 nan 0.000 0.484 150 F N 0.692 120.555 119.950 -0.146 0.000 2.378 150 F HA 0.426 4.953 4.527 0.001 0.000 0.325 150 F C 1.502 177.269 175.800 -0.055 0.000 1.097 150 F CA -0.536 57.387 58.000 -0.128 0.000 1.079 150 F CB 1.033 39.901 39.000 -0.220 0.000 1.240 150 F HN 0.204 nan 8.300 nan 0.000 0.519 151 E N 1.076 121.392 120.200 0.194 0.000 2.102 151 E HA 0.068 4.418 4.350 0.001 0.000 0.190 151 E C 1.858 178.506 176.600 0.079 0.000 0.971 151 E CA 1.008 57.469 56.400 0.101 0.000 0.821 151 E CB -0.029 29.713 29.700 0.070 0.000 0.777 151 E HN 0.871 nan 8.360 nan 0.000 0.460 152 G N 0.172 109.010 108.800 0.064 0.000 2.759 152 G HA2 0.189 4.149 3.960 0.001 0.000 0.208 152 G HA3 0.189 4.149 3.960 0.001 0.000 0.208 152 G C 0.631 175.540 174.900 0.015 0.000 1.076 152 G CA -0.303 44.813 45.100 0.027 0.000 0.789 152 G HN -0.020 nan 8.290 nan 0.000 0.546 153 L N 2.354 123.567 121.223 -0.015 0.000 2.380 153 L HA 0.319 4.660 4.340 0.001 0.000 0.273 153 L C 0.282 177.234 176.870 0.136 0.000 1.138 153 L CA -0.489 54.332 54.840 -0.032 0.000 0.832 153 L CB 0.929 42.809 42.059 -0.299 0.000 1.124 153 L HN 0.375 nan 8.230 nan 0.000 0.454 154 E N 2.455 122.736 120.200 0.134 0.000 2.249 154 E HA 0.245 4.596 4.350 0.001 0.000 0.280 154 E C -0.730 175.992 176.600 0.203 0.000 1.016 154 E CA -0.790 55.701 56.400 0.153 0.000 0.830 154 E CB 1.660 31.407 29.700 0.079 0.000 1.081 154 E HN 0.523 nan 8.360 nan 0.000 0.395 155 E N 4.000 124.313 120.200 0.189 0.000 2.338 155 E HA 0.158 4.509 4.350 0.001 0.000 0.272 155 E C -0.749 175.836 176.600 -0.025 0.000 1.029 155 E CA -0.430 55.971 56.400 0.002 0.000 0.872 155 E CB 0.718 30.407 29.700 -0.017 0.000 1.015 155 E HN 0.488 nan 8.360 nan 0.000 0.417 156 L N 5.550 126.728 121.223 -0.076 0.000 2.344 156 L HA 0.475 4.816 4.340 0.001 0.000 0.272 156 L C -1.963 174.876 176.870 -0.052 0.000 1.035 156 L CA -2.380 52.442 54.840 -0.029 0.000 0.807 156 L CB 1.168 43.235 42.059 0.013 0.000 1.237 156 L HN 0.531 nan 8.230 nan 0.000 0.442 157 P HA 0.152 nan 4.420 nan 0.000 0.269 157 P C -0.624 176.617 177.300 -0.098 0.000 1.209 157 P CA -0.231 62.830 63.100 -0.064 0.000 0.776 157 P CB 0.523 32.192 31.700 -0.052 0.000 0.876 158 L N 3.975 125.120 121.223 -0.130 0.000 2.439 158 L HA 0.277 4.617 4.340 0.001 0.000 0.269 158 L C -1.343 175.393 176.870 -0.224 0.000 1.179 158 L CA -1.638 53.101 54.840 -0.169 0.000 0.828 158 L CB -0.147 41.809 42.059 -0.171 0.000 1.106 158 L HN 0.345 nan 8.230 nan 0.000 0.467 159 P HA 0.309 nan 4.420 nan 0.000 0.276 159 P C -2.653 174.522 177.300 -0.208 0.000 1.261 159 P CA -1.687 61.191 63.100 -0.370 0.000 0.800 159 P CB -0.200 31.159 31.700 -0.570 0.000 1.066 160 P HA 0.108 nan 4.420 nan 0.000 0.264 160 P C 1.013 178.254 177.300 -0.098 0.000 1.183 160 P CA 1.310 64.345 63.100 -0.109 0.000 0.763 160 P CB -0.178 31.472 31.700 -0.083 0.000 0.807 161 G N 1.254 110.003 108.800 -0.086 0.000 2.258 161 G HA2 -0.169 3.792 3.960 0.001 0.000 0.233 161 G HA3 -0.169 3.792 3.960 0.001 0.000 0.233 161 G C 0.456 175.301 174.900 -0.092 0.000 1.006 161 G CA 0.020 45.072 45.100 -0.080 0.000 0.620 161 G HN 0.863 nan 8.290 nan 0.000 0.511 162 A N -0.113 122.642 122.820 -0.108 0.000 2.332 162 A HA 0.717 5.037 4.320 0.001 0.000 0.258 162 A C 0.260 177.773 177.584 -0.117 0.000 1.087 162 A CA 0.473 52.438 52.037 -0.119 0.000 0.802 162 A CB 1.134 20.050 19.000 -0.140 0.000 1.042 162 A HN 1.180 nan 8.150 nan 0.000 0.489 163 V N 2.129 121.968 119.914 -0.125 0.000 2.417 163 V HA 0.255 4.375 4.120 0.001 0.000 0.291 163 V C 0.115 176.115 176.094 -0.157 0.000 1.024 163 V CA -0.664 61.567 62.300 -0.115 0.000 0.861 163 V CB 1.477 33.248 31.823 -0.087 0.000 0.985 163 V HN 0.660 nan 8.190 nan 0.000 0.436 164 V N 4.814 124.642 119.914 -0.144 0.000 2.599 164 V HA 0.382 4.502 4.120 0.001 0.000 0.300 164 V C 1.498 177.481 176.094 -0.186 0.000 1.034 164 V CA 1.751 63.942 62.300 -0.181 0.000 1.115 164 V CB 0.262 32.018 31.823 -0.111 0.000 0.934 164 V HN 1.318 nan 8.190 nan 0.000 0.485 165 G N 4.366 112.968 108.800 -0.331 0.000 2.217 165 G HA2 -0.222 3.739 3.960 0.001 0.000 0.246 165 G HA3 -0.222 3.739 3.960 0.001 0.000 0.246 165 G C 1.074 175.869 174.900 -0.175 0.000 0.990 165 G CA 0.362 45.346 45.100 -0.193 0.000 0.627 165 G HN 0.542 nan 8.290 nan 0.000 0.522 166 R N -0.422 119.929 120.500 -0.250 0.000 2.074 166 R HA 0.313 4.653 4.340 0.001 0.000 0.218 166 R C 1.067 177.312 176.300 -0.090 0.000 1.137 166 R CA 1.431 57.470 56.100 -0.100 0.000 0.998 166 R CB -0.580 29.673 30.300 -0.079 0.000 0.895 166 R HN 0.478 nan 8.270 nan 0.000 0.442 167 C N 0.552 119.708 119.300 -0.239 0.000 2.562 167 C HA 0.691 5.152 4.460 0.001 0.000 0.332 167 C C -0.753 173.964 174.990 -0.454 0.000 1.201 167 C CA -0.752 58.191 59.018 -0.124 0.000 1.803 167 C CB 1.048 28.786 27.740 -0.004 0.000 2.328 167 C HN 0.202 nan 8.230 nan 0.000 0.500 168 F N 1.375 121.345 119.950 0.033 0.000 2.565 168 F HA 0.723 5.250 4.527 0.001 0.000 0.313 168 F C -0.041 175.688 175.800 -0.118 0.000 1.091 168 F CA -0.682 57.271 58.000 -0.079 0.000 0.915 168 F CB 1.002 40.003 39.000 0.001 0.000 1.208 168 F HN 0.226 nan 8.300 nan 0.000 0.453 169 I N 3.049 123.511 120.570 -0.180 0.000 2.465 169 I HA 0.446 4.616 4.170 0.001 0.000 0.291 169 I C -1.361 174.545 176.117 -0.352 0.000 1.014 169 I CA -0.832 60.401 61.300 -0.112 0.000 1.093 169 I CB 1.721 39.716 38.000 -0.008 0.000 1.267 169 I HN 0.482 nan 8.210 nan 0.000 0.431 170 Y N 4.163 124.546 120.300 0.138 0.000 2.536 170 Y HA 0.699 5.249 4.550 0.001 0.000 0.347 170 Y C -0.197 175.699 175.900 -0.006 0.000 1.000 170 Y CA -0.938 57.209 58.100 0.080 0.000 1.051 170 Y CB 2.017 40.538 38.460 0.102 0.000 1.259 170 Y HN 0.445 nan 8.280 nan 0.000 0.468 171 R N 1.387 121.959 120.500 0.121 0.000 2.686 171 R HA 0.506 4.846 4.340 0.001 0.000 0.283 171 R C -1.227 175.066 176.300 -0.011 0.000 0.978 171 R CA -1.022 55.096 56.100 0.030 0.000 0.897 171 R CB 1.617 31.932 30.300 0.025 0.000 1.192 171 R HN 0.842 nan 8.270 nan 0.000 0.457 172 R N 2.580 123.053 120.500 -0.045 0.000 2.220 172 R HA 0.241 4.582 4.340 0.001 0.000 0.340 172 R C -0.096 176.188 176.300 -0.027 0.000 1.076 172 R CA 0.027 56.095 56.100 -0.053 0.000 0.920 172 R CB 0.675 30.934 30.300 -0.067 0.000 1.062 172 R HN 0.819 nan 8.270 nan 0.000 0.469 173 G N 0.000 108.791 108.800 -0.015 0.000 5.446 173 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 173 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 173 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 173 G HN 0.000 nan 8.290 nan 0.000 0.925