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 2ia1_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLEKQIESYY QEIAQLIIDM IPEEWAEVRF YAQEDHDGWK IFFFHYLSAS DATA SEQUENCE SDEWTKDIDI RDVIKVPQDE FMEKYNELSF CISDFRKDYA EAFGEPWMSF DATA SEQUENCE QMTFYASGKF NIDFYYDKNP FDTFLTRLAW QYEHFGTIPX DSFYKETLNE DATA SEQUENCE YLEEKAQGKR YPFLEPLXXX XXXXHHHH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.595 174.600 -0.008 0.000 1.055 0 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 0 S CB 0.000 63.200 63.200 0.001 0.000 0.593 1 L N 1.114 122.338 121.223 0.000 0.000 2.046 1 L HA -0.046 4.286 4.340 -0.013 0.000 0.208 1 L C 2.863 179.731 176.870 -0.003 0.000 1.077 1 L CA 2.115 56.956 54.840 0.002 0.000 0.747 1 L CB -0.488 41.575 42.059 0.007 0.000 0.896 1 L HN 0.981 nan 8.230 nan 0.000 0.432 2 E N 0.670 120.874 120.200 0.007 0.000 2.051 2 E HA -0.260 4.082 4.350 -0.013 0.000 0.192 2 E C 2.159 178.748 176.600 -0.017 0.000 0.991 2 E CA 1.403 57.814 56.400 0.018 0.000 0.799 2 E CB 0.117 29.842 29.700 0.042 0.000 0.748 2 E HN 0.390 nan 8.360 nan 0.000 0.449 3 K N -0.184 120.201 120.400 -0.024 0.000 2.097 3 K HA -0.121 4.192 4.320 -0.013 0.000 0.205 3 K C 2.412 178.947 176.600 -0.108 0.000 1.050 3 K CA 1.146 57.401 56.287 -0.053 0.000 0.938 3 K CB 0.029 32.504 32.500 -0.042 0.000 0.718 3 K HN 0.126 nan 8.250 nan 0.000 0.442 4 Q N 0.589 120.334 119.800 -0.091 0.000 2.079 4 Q HA -0.106 4.227 4.340 -0.013 0.000 0.200 4 Q C 2.192 178.103 176.000 -0.149 0.000 0.974 4 Q CA 1.152 56.883 55.803 -0.120 0.000 0.840 4 Q CB -0.132 28.582 28.738 -0.040 0.000 0.898 4 Q HN 0.388 nan 8.270 nan 0.000 0.430 5 I N 0.972 121.466 120.570 -0.126 0.000 2.439 5 I HA -0.219 3.944 4.170 -0.013 0.000 0.251 5 I C 1.832 177.444 176.117 -0.843 0.000 1.139 5 I CA 0.938 62.073 61.300 -0.275 0.000 1.438 5 I CB 0.121 38.036 38.000 -0.141 0.000 1.085 5 I HN 0.207 nan 8.210 nan 0.000 0.427 6 E N -0.015 119.844 120.200 -0.569 0.000 2.204 6 E HA -0.161 4.182 4.350 -0.013 0.000 0.194 6 E C 2.206 178.553 176.600 -0.422 0.000 0.989 6 E CA 1.201 57.304 56.400 -0.494 0.000 0.824 6 E CB -0.012 29.632 29.700 -0.093 0.000 0.756 6 E HN 0.440 nan 8.360 nan 0.000 0.477 7 S N 0.393 115.867 115.700 -0.376 0.000 2.402 7 S HA -0.130 4.332 4.470 -0.013 0.000 0.229 7 S C 1.681 176.019 174.600 -0.438 0.000 1.021 7 S CA 0.885 58.865 58.200 -0.367 0.000 0.974 7 S CB -0.264 62.718 63.200 -0.364 0.000 0.800 7 S HN 0.343 nan 8.310 nan 0.000 0.484 8 Y N 0.199 120.193 120.300 -0.510 0.000 2.200 8 Y HA -0.172 4.374 4.550 -0.006 0.000 0.290 8 Y C 2.305 177.931 175.900 -0.456 0.000 1.137 8 Y CA 1.294 59.047 58.100 -0.578 0.000 1.163 8 Y CB -0.437 37.391 38.460 -1.055 0.000 0.988 8 Y HN 0.237 nan 8.280 nan 0.000 0.518 9 Y N -0.426 119.659 120.300 -0.358 0.000 2.224 9 Y HA -0.274 4.272 4.550 -0.008 0.000 0.289 9 Y C 2.537 178.147 175.900 -0.484 0.000 1.146 9 Y CA 1.157 58.997 58.100 -0.434 0.000 1.182 9 Y CB -1.191 36.937 38.460 -0.553 0.000 0.983 9 Y HN 0.169 nan 8.280 nan 0.000 0.524 10 Q N 0.716 120.340 119.800 -0.293 0.000 2.119 10 Q HA -0.171 4.162 4.340 -0.013 0.000 0.201 10 Q C 2.210 178.025 176.000 -0.308 0.000 0.972 10 Q CA 1.908 57.512 55.803 -0.331 0.000 0.847 10 Q CB -0.264 28.316 28.738 -0.263 0.000 0.903 10 Q HN 0.604 nan 8.270 nan 0.000 0.433 11 E N -0.568 119.475 120.200 -0.262 0.000 2.072 11 E HA -0.153 4.189 4.350 -0.013 0.000 0.191 11 E C 1.884 178.340 176.600 -0.239 0.000 0.985 11 E CA 1.152 57.419 56.400 -0.222 0.000 0.801 11 E CB -0.166 29.421 29.700 -0.188 0.000 0.750 11 E HN 0.486 nan 8.360 nan 0.000 0.452 12 I N 1.001 121.422 120.570 -0.248 0.000 2.179 12 I HA -0.262 3.901 4.170 -0.013 0.000 0.242 12 I C 2.590 178.434 176.117 -0.456 0.000 1.088 12 I CA 1.063 62.173 61.300 -0.318 0.000 1.357 12 I CB -0.336 37.517 38.000 -0.245 0.000 1.051 12 I HN 0.200 nan 8.210 nan 0.000 0.409 13 A N 0.104 122.598 122.820 -0.542 0.000 1.908 13 A HA -0.307 4.005 4.320 -0.013 0.000 0.218 13 A C 2.234 179.465 177.584 -0.587 0.000 1.181 13 A CA 2.093 53.614 52.037 -0.860 0.000 0.627 13 A CB -0.668 17.521 19.000 -1.353 0.000 0.818 13 A HN 0.430 nan 8.150 nan 0.000 0.445 14 Q N -0.116 119.432 119.800 -0.420 0.000 2.124 14 Q HA -0.047 4.286 4.340 -0.013 0.000 0.202 14 Q C 1.821 177.664 176.000 -0.261 0.000 0.977 14 Q CA 1.623 57.257 55.803 -0.283 0.000 0.850 14 Q CB -0.504 28.111 28.738 -0.205 0.000 0.901 14 Q HN 0.656 nan 8.270 nan 0.000 0.429 15 L N -0.481 120.576 121.223 -0.276 0.000 2.093 15 L HA -0.140 4.192 4.340 -0.013 0.000 0.208 15 L C 2.262 178.941 176.870 -0.319 0.000 1.085 15 L CA 0.939 55.630 54.840 -0.247 0.000 0.755 15 L CB -0.348 41.577 42.059 -0.223 0.000 0.904 15 L HN 0.289 nan 8.230 nan 0.000 0.435 16 I N -0.298 119.998 120.570 -0.456 0.000 2.202 16 I HA -0.311 3.852 4.170 -0.013 0.000 0.242 16 I C 2.396 178.161 176.117 -0.587 0.000 1.091 16 I CA 1.433 62.309 61.300 -0.707 0.000 1.368 16 I CB -0.201 37.271 38.000 -0.880 0.000 1.058 16 I HN 0.150 nan 8.210 nan 0.000 0.410 17 I N 0.857 121.153 120.570 -0.456 0.000 2.194 17 I HA -0.344 3.819 4.170 -0.013 0.000 0.246 17 I C 1.932 177.911 176.117 -0.229 0.000 1.093 17 I CA 1.429 62.499 61.300 -0.383 0.000 1.355 17 I CB -0.502 37.370 38.000 -0.214 0.000 1.046 17 I HN 0.252 nan 8.210 nan 0.000 0.413 18 D N 0.361 120.649 120.400 -0.187 0.000 2.218 18 D HA -0.157 4.475 4.640 -0.013 0.000 0.204 18 D C 2.186 178.436 176.300 -0.082 0.000 0.976 18 D CA 1.369 55.304 54.000 -0.108 0.000 0.853 18 D CB -0.111 40.625 40.800 -0.107 0.000 0.939 18 D HN 0.401 nan 8.370 nan 0.000 0.481 19 M N -0.257 119.270 119.600 -0.122 0.000 2.435 19 M HA 0.097 4.569 4.480 -0.013 0.000 0.265 19 M C 0.728 177.104 176.300 0.128 0.000 1.104 19 M CA 0.237 55.537 55.300 0.001 0.000 1.140 19 M CB 0.504 33.071 32.600 -0.055 0.000 1.372 19 M HN -0.181 nan 8.290 nan 0.000 0.456 20 I N 3.447 123.976 120.570 -0.068 0.000 2.598 20 I HA 0.002 4.164 4.170 -0.013 0.000 0.284 20 I C -1.352 174.720 176.117 -0.075 0.000 1.140 20 I CA -1.068 60.106 61.300 -0.211 0.000 1.420 20 I CB 0.513 38.153 38.000 -0.601 0.000 1.387 20 I HN 0.001 nan 8.210 nan 0.000 0.553 21 P HA 0.064 nan 4.420 nan 0.000 0.261 21 P C -0.460 176.890 177.300 0.084 0.000 1.268 21 P CA 0.418 63.563 63.100 0.075 0.000 0.833 21 P CB 0.270 32.042 31.700 0.121 0.000 1.231 22 E N -1.268 118.979 120.200 0.079 0.000 2.458 22 E HA 0.352 4.695 4.350 -0.013 0.000 0.278 22 E C -1.027 175.685 176.600 0.187 0.000 1.004 22 E CA -1.081 55.399 56.400 0.133 0.000 0.823 22 E CB 0.743 30.547 29.700 0.173 0.000 1.396 22 E HN -0.145 nan 8.360 nan 0.000 0.463 23 E N 1.170 121.458 120.200 0.147 0.000 2.442 23 E HA 0.032 4.375 4.350 -0.013 0.000 0.262 23 E C -0.739 175.973 176.600 0.187 0.000 1.004 23 E CA 0.377 56.834 56.400 0.095 0.000 0.928 23 E CB 0.445 30.145 29.700 0.000 0.000 0.937 23 E HN 0.398 nan 8.360 nan 0.000 0.446 24 W N 0.059 121.379 121.300 0.034 0.000 3.033 24 W HA 0.619 5.270 4.660 -0.014 0.000 0.336 24 W C -0.834 175.712 176.519 0.046 0.000 1.173 24 W CA -0.919 56.467 57.345 0.067 0.000 1.185 24 W CB 0.721 30.200 29.460 0.031 0.000 1.425 24 W HN 0.482 nan 8.180 nan 0.000 0.536 25 A N 0.301 123.210 122.820 0.149 0.000 2.035 25 A HA 0.213 4.526 4.320 -0.013 0.000 0.208 25 A C 0.246 177.982 177.584 0.253 0.000 1.206 25 A CA 0.863 52.918 52.037 0.031 0.000 0.773 25 A CB 0.271 19.271 19.000 0.001 0.000 0.878 25 A HN 0.663 nan 8.150 nan 0.000 0.469 26 E N -1.092 119.330 120.200 0.370 0.000 2.375 26 E HA 0.532 4.875 4.350 -0.013 0.000 0.280 26 E C -2.167 174.515 176.600 0.137 0.000 0.972 26 E CA -0.481 56.055 56.400 0.227 0.000 0.782 26 E CB 2.241 32.032 29.700 0.152 0.000 1.229 26 E HN -0.004 nan 8.360 nan 0.000 0.439 27 V N 3.112 122.908 119.914 -0.197 0.000 2.789 27 V HA 0.585 4.698 4.120 -0.013 0.000 0.311 27 V C -0.664 175.408 176.094 -0.037 0.000 1.073 27 V CA -0.738 61.429 62.300 -0.220 0.000 0.921 27 V CB 2.014 33.124 31.823 -1.187 0.000 1.009 27 V HN 0.611 nan 8.190 nan 0.000 0.426 28 R N 3.204 123.929 120.500 0.375 0.000 2.480 28 R HA 0.596 4.929 4.340 -0.013 0.000 0.306 28 R C -1.614 174.935 176.300 0.416 0.000 0.958 28 R CA -0.471 55.856 56.100 0.379 0.000 0.861 28 R CB 2.369 32.953 30.300 0.474 0.000 1.171 28 R HN 0.588 nan 8.270 nan 0.000 0.445 29 F N 3.183 123.223 119.950 0.150 0.000 2.520 29 F HA 0.419 4.938 4.527 -0.012 0.000 0.322 29 F C -1.482 174.252 175.800 -0.109 0.000 1.103 29 F CA -1.365 56.666 58.000 0.050 0.000 0.926 29 F CB 1.312 40.353 39.000 0.069 0.000 1.154 29 F HN 0.462 nan 8.300 nan 0.000 0.453 30 Y N 4.486 124.085 120.300 -1.169 0.000 2.391 30 Y HA 0.780 5.323 4.550 -0.011 0.000 0.341 30 Y C -1.522 173.358 175.900 -1.700 0.000 0.965 30 Y CA -0.752 56.564 58.100 -1.307 0.000 1.067 30 Y CB 1.453 39.046 38.460 -1.445 0.000 1.199 30 Y HN 0.883 nan 8.280 nan 0.000 0.450 31 A N 5.985 127.504 122.820 -2.169 0.000 2.449 31 A HA 0.686 4.998 4.320 -0.013 0.000 0.302 31 A C -1.727 175.101 177.584 -1.259 0.000 1.048 31 A CA -0.734 50.356 52.037 -1.578 0.000 0.708 31 A CB 1.993 20.009 19.000 -1.639 0.000 1.274 31 A HN 0.736 nan 8.150 nan 0.000 0.410 32 Q N 1.158 120.608 119.800 -0.583 0.000 2.284 32 Q HA 0.578 4.911 4.340 -0.013 0.000 0.269 32 Q C -1.676 174.327 176.000 0.005 0.000 1.026 32 Q CA -0.304 55.360 55.803 -0.232 0.000 0.831 32 Q CB 2.010 30.656 28.738 -0.153 0.000 1.322 32 Q HN 0.846 nan 8.270 nan 0.000 0.419 33 E N 2.915 123.171 120.200 0.095 0.000 2.321 33 E HA 0.249 4.592 4.350 -0.013 0.000 0.278 33 E C -1.560 174.999 176.600 -0.068 0.000 0.902 33 E CA -0.530 55.876 56.400 0.011 0.000 0.758 33 E CB 1.373 31.043 29.700 -0.050 0.000 1.213 33 E HN 0.771 nan 8.360 nan 0.000 0.426 34 D N 1.533 121.916 120.400 -0.028 0.000 2.564 34 D HA 0.163 4.795 4.640 -0.013 0.000 0.273 34 D C 0.876 177.095 176.300 -0.136 0.000 1.192 34 D CA -0.089 53.811 54.000 -0.166 0.000 1.080 34 D CB 0.262 41.004 40.800 -0.097 0.000 1.160 34 D HN 0.507 nan 8.370 nan 0.000 0.607 35 H N -0.756 118.319 119.070 0.010 0.000 2.457 35 H HA -0.006 4.542 4.556 -0.013 0.000 0.294 35 H C 0.294 175.630 175.328 0.014 0.000 1.064 35 H CA 1.153 57.197 56.048 -0.007 0.000 1.330 35 H CB -0.017 29.745 29.762 -0.000 0.000 1.395 35 H HN 0.442 nan 8.280 nan 0.000 0.541 36 D N -0.740 119.740 120.400 0.134 0.000 2.328 36 D HA 0.129 4.761 4.640 -0.013 0.000 0.221 36 D C 1.542 177.920 176.300 0.130 0.000 1.072 36 D CA 0.724 54.794 54.000 0.118 0.000 0.850 36 D CB 0.446 41.310 40.800 0.106 0.000 0.922 36 D HN 0.534 nan 8.370 nan 0.000 0.516 37 G N 0.688 109.557 108.800 0.115 0.000 2.175 37 G HA2 -0.275 3.678 3.960 -0.013 0.000 0.244 37 G HA3 -0.275 3.678 3.960 -0.013 0.000 0.244 37 G C -0.016 174.984 174.900 0.167 0.000 0.982 37 G CA -0.139 45.025 45.100 0.108 0.000 0.641 37 G HN 0.311 nan 8.290 nan 0.000 0.527 38 W N 2.048 123.358 121.300 0.017 0.000 2.266 38 W HA 0.642 5.295 4.660 -0.012 0.000 0.317 38 W C 0.475 177.019 176.519 0.042 0.000 1.310 38 W CA 0.131 57.499 57.345 0.038 0.000 1.207 38 W CB 0.619 30.097 29.460 0.030 0.000 1.199 38 W HN 0.147 nan 8.180 nan 0.000 0.544 39 K N 6.533 126.627 120.400 -0.510 0.000 2.422 39 K HA 0.613 4.925 4.320 -0.013 0.000 0.251 39 K C -1.569 174.725 176.600 -0.510 0.000 0.933 39 K CA -0.629 55.472 56.287 -0.310 0.000 0.798 39 K CB 1.175 33.606 32.500 -0.115 0.000 1.238 39 K HN 0.558 nan 8.250 nan 0.000 0.428 40 I N 4.931 125.387 120.570 -0.190 0.000 2.582 40 I HA 0.521 4.684 4.170 -0.013 0.000 0.292 40 I C -1.123 175.012 176.117 0.031 0.000 1.066 40 I CA -0.990 60.261 61.300 -0.081 0.000 1.053 40 I CB 1.589 39.639 38.000 0.082 0.000 1.241 40 I HN 0.645 nan 8.210 nan 0.000 0.421 41 F N 5.440 125.293 119.950 -0.162 0.000 2.665 41 F HA 0.836 5.356 4.527 -0.011 0.000 0.308 41 F C -1.756 173.956 175.800 -0.147 0.000 1.112 41 F CA -1.041 56.736 58.000 -0.370 0.000 0.972 41 F CB 1.523 40.338 39.000 -0.309 0.000 1.295 41 F HN 0.317 nan 8.300 nan 0.000 0.440 42 F N 1.063 120.976 119.950 -0.063 0.000 2.741 42 F HA 0.845 5.365 4.527 -0.012 0.000 0.311 42 F C -1.982 173.884 175.800 0.110 0.000 1.149 42 F CA -2.213 55.712 58.000 -0.125 0.000 0.930 42 F CB 1.183 39.981 39.000 -0.337 0.000 1.312 42 F HN 0.738 nan 8.300 nan 0.000 0.450 43 F N -0.842 119.297 119.950 0.314 0.000 2.629 43 F HA 0.894 5.415 4.527 -0.011 0.000 0.316 43 F C -1.510 174.345 175.800 0.091 0.000 1.081 43 F CA -1.138 57.035 58.000 0.289 0.000 0.954 43 F CB 1.720 40.920 39.000 0.333 0.000 1.337 43 F HN 0.619 nan 8.300 nan 0.000 0.474 44 H N -0.069 119.254 119.070 0.423 0.000 2.747 44 H HA 0.601 5.149 4.556 -0.013 0.000 0.371 44 H C -1.475 174.337 175.328 0.807 0.000 1.161 44 H CA -0.826 55.515 56.048 0.488 0.000 1.167 44 H CB 2.008 32.066 29.762 0.494 0.000 1.732 44 H HN 0.763 nan 8.280 nan 0.000 0.544 45 Y N 0.130 120.853 120.300 0.706 0.000 2.553 45 Y HA 0.577 5.120 4.550 -0.012 0.000 0.347 45 Y C -1.879 174.044 175.900 0.038 0.000 1.019 45 Y CA -1.586 56.745 58.100 0.386 0.000 1.032 45 Y CB 1.075 39.666 38.460 0.218 0.000 1.284 45 Y HN 0.508 nan 8.280 nan 0.000 0.466 46 L N 3.405 124.385 121.223 -0.405 0.000 2.265 46 L HA 0.516 4.849 4.340 -0.013 0.000 0.289 46 L C 0.099 176.872 176.870 -0.162 0.000 1.033 46 L CA -0.103 54.221 54.840 -0.860 0.000 0.814 46 L CB 1.101 42.365 42.059 -1.325 0.000 1.203 46 L HN 0.829 nan 8.230 nan 0.000 0.423 47 S N 3.784 119.396 115.700 -0.146 0.000 2.549 47 S HA 0.403 4.865 4.470 -0.013 0.000 0.283 47 S C 1.380 175.994 174.600 0.023 0.000 1.320 47 S CA 0.116 58.370 58.200 0.090 0.000 1.058 47 S CB 1.018 64.240 63.200 0.036 0.000 0.882 47 S HN 0.919 nan 8.310 nan 0.000 0.498 48 A N 4.271 127.134 122.820 0.072 0.000 1.929 48 A HA 0.010 4.322 4.320 -0.013 0.000 0.216 48 A C 2.401 179.981 177.584 -0.006 0.000 1.176 48 A CA 1.683 53.720 52.037 0.001 0.000 0.628 48 A CB -1.158 17.826 19.000 -0.027 0.000 0.816 48 A HN 1.137 nan 8.150 nan 0.000 0.444 49 S N 0.111 115.821 115.700 0.015 0.000 2.371 49 S HA -0.113 4.349 4.470 -0.013 0.000 0.221 49 S C 2.098 176.695 174.600 -0.005 0.000 1.036 49 S CA 1.483 59.687 58.200 0.006 0.000 0.965 49 S CB -0.824 62.388 63.200 0.019 0.000 0.845 49 S HN 0.836 nan 8.310 nan 0.000 0.475 50 S N 0.826 116.522 115.700 -0.006 0.000 2.478 50 S HA 0.086 4.548 4.470 -0.013 0.000 0.222 50 S C 0.636 175.208 174.600 -0.046 0.000 1.008 50 S CA 0.813 59.000 58.200 -0.021 0.000 0.928 50 S CB -0.644 62.546 63.200 -0.017 0.000 0.781 50 S HN 0.469 nan 8.310 nan 0.000 0.518 51 D N 1.065 121.421 120.400 -0.073 0.000 2.870 51 D HA -0.155 4.477 4.640 -0.013 0.000 0.228 51 D C -0.591 175.618 176.300 -0.151 0.000 1.147 51 D CA 0.917 54.848 54.000 -0.115 0.000 0.757 51 D CB -1.533 39.227 40.800 -0.067 0.000 1.091 51 D HN 0.772 nan 8.370 nan 0.000 0.429 52 E N -0.795 119.306 120.200 -0.166 0.000 2.207 52 E HA 0.475 4.817 4.350 -0.013 0.000 0.270 52 E C -0.324 176.121 176.600 -0.258 0.000 0.927 52 E CA -0.943 55.367 56.400 -0.149 0.000 0.799 52 E CB 0.753 30.405 29.700 -0.079 0.000 1.172 52 E HN 0.136 nan 8.360 nan 0.000 0.404 53 W N 1.130 122.283 121.300 -0.245 0.000 2.272 53 W HA 0.242 4.894 4.660 -0.013 0.000 0.318 53 W C 0.022 176.385 176.519 -0.259 0.000 1.255 53 W CA 0.013 57.188 57.345 -0.283 0.000 1.200 53 W CB 1.258 30.424 29.460 -0.489 0.000 1.170 53 W HN 0.210 nan 8.180 nan 0.000 0.549 54 T N 3.752 118.214 114.554 -0.152 0.000 2.841 54 T HA 0.280 4.622 4.350 -0.013 0.000 0.283 54 T C -0.346 174.287 174.700 -0.111 0.000 1.000 54 T CA -1.033 60.919 62.100 -0.247 0.000 0.977 54 T CB 1.182 69.662 68.868 -0.647 0.000 0.979 54 T HN 0.136 nan 8.240 nan 0.000 0.446 55 K N 2.257 122.597 120.400 -0.101 0.000 2.298 55 K HA 0.080 4.392 4.320 -0.013 0.000 0.280 55 K C 0.980 177.394 176.600 -0.310 0.000 1.032 55 K CA -0.425 55.657 56.287 -0.343 0.000 0.958 55 K CB 0.817 33.162 32.500 -0.259 0.000 0.978 55 K HN 0.694 nan 8.250 nan 0.000 0.472 56 D N 3.488 123.532 120.400 -0.593 0.000 2.133 56 D HA -0.274 4.358 4.640 -0.013 0.000 0.192 56 D C 1.451 177.637 176.300 -0.191 0.000 1.001 56 D CA 1.830 55.453 54.000 -0.628 0.000 0.844 56 D CB -0.614 39.406 40.800 -1.300 0.000 0.944 56 D HN 0.701 nan 8.370 nan 0.000 0.447 57 I N -2.519 117.922 120.570 -0.215 0.000 2.850 57 I HA -0.083 4.079 4.170 -0.013 0.000 0.266 57 I C 0.643 176.674 176.117 -0.144 0.000 1.257 57 I CA 1.352 62.562 61.300 -0.150 0.000 1.465 57 I CB -0.307 37.608 38.000 -0.141 0.000 1.091 57 I HN -0.262 nan 8.210 nan 0.000 0.467 58 D N 1.152 121.482 120.400 -0.118 0.000 2.367 58 D HA 0.195 4.827 4.640 -0.013 0.000 0.207 58 D C 2.176 178.438 176.300 -0.063 0.000 1.034 58 D CA 0.467 54.417 54.000 -0.082 0.000 0.861 58 D CB 0.264 41.032 40.800 -0.053 0.000 0.943 58 D HN 0.432 nan 8.370 nan 0.000 0.515 59 I N 0.675 121.217 120.570 -0.045 0.000 2.361 59 I HA -0.204 3.958 4.170 -0.013 0.000 0.251 59 I C 2.182 178.192 176.117 -0.179 0.000 1.133 59 I CA 0.897 62.198 61.300 0.002 0.000 1.413 59 I CB -0.012 38.094 38.000 0.177 0.000 1.073 59 I HN -0.139 nan 8.210 nan 0.000 0.424 60 R N 0.627 120.892 120.500 -0.392 0.000 2.241 60 R HA -0.158 4.175 4.340 -0.013 0.000 0.224 60 R C 1.338 177.515 176.300 -0.205 0.000 1.101 60 R CA 1.066 56.910 56.100 -0.427 0.000 0.995 60 R CB -0.298 29.689 30.300 -0.522 0.000 0.870 60 R HN 0.386 nan 8.270 nan 0.000 0.463 61 D N -0.398 119.922 120.400 -0.134 0.000 2.317 61 D HA -0.083 4.549 4.640 -0.013 0.000 0.211 61 D C 1.669 177.942 176.300 -0.045 0.000 0.966 61 D CA 1.002 54.955 54.000 -0.078 0.000 0.876 61 D CB 0.403 41.169 40.800 -0.056 0.000 0.927 61 D HN 0.257 nan 8.370 nan 0.000 0.519 62 V N -1.287 118.607 119.914 -0.033 0.000 3.604 62 V HA 0.227 4.340 4.120 -0.013 0.000 0.277 62 V C 1.111 177.212 176.094 0.011 0.000 1.399 62 V CA -0.515 61.787 62.300 0.003 0.000 1.034 62 V CB -0.615 31.230 31.823 0.036 0.000 0.824 62 V HN 0.041 nan 8.190 nan 0.000 0.439 63 I N -0.554 120.013 120.570 -0.005 0.000 2.892 63 I HA 0.258 4.421 4.170 -0.013 0.000 0.287 63 I C 1.043 177.173 176.117 0.021 0.000 1.205 63 I CA 0.226 61.541 61.300 0.025 0.000 1.409 63 I CB 0.418 38.438 38.000 0.033 0.000 1.367 63 I HN -0.027 nan 8.210 nan 0.000 0.597 64 K N 3.508 123.931 120.400 0.038 0.000 2.360 64 K HA 0.193 4.505 4.320 -0.013 0.000 0.196 64 K C 0.313 176.933 176.600 0.034 0.000 1.049 64 K CA 0.135 56.440 56.287 0.030 0.000 1.049 64 K CB 0.700 33.219 32.500 0.031 0.000 0.881 64 K HN 0.723 nan 8.250 nan 0.000 0.542 65 V N 0.398 120.342 119.914 0.049 0.000 3.036 65 V HA 0.344 4.456 4.120 -0.013 0.000 0.308 65 V C -2.638 173.488 176.094 0.053 0.000 1.070 65 V CA -2.467 59.865 62.300 0.055 0.000 1.056 65 V CB 0.482 32.350 31.823 0.075 0.000 1.084 65 V HN -0.103 nan 8.190 nan 0.000 0.471 66 P HA 0.108 nan 4.420 nan 0.000 0.266 66 P C 0.600 177.943 177.300 0.071 0.000 1.195 66 P CA 0.030 63.158 63.100 0.047 0.000 0.768 66 P CB 0.363 32.089 31.700 0.043 0.000 0.838 67 Q N 1.566 121.396 119.800 0.049 0.000 2.135 67 Q HA -0.190 4.142 4.340 -0.013 0.000 0.204 67 Q C 1.142 177.215 176.000 0.121 0.000 0.981 67 Q CA 1.624 57.464 55.803 0.060 0.000 0.856 67 Q CB -0.437 28.304 28.738 0.004 0.000 0.902 67 Q HN 0.552 nan 8.270 nan 0.000 0.425 68 D N 0.784 121.237 120.400 0.087 0.000 2.221 68 D HA -0.143 4.489 4.640 -0.013 0.000 0.204 68 D C 1.667 178.036 176.300 0.115 0.000 0.982 68 D CA 0.790 54.846 54.000 0.092 0.000 0.857 68 D CB 0.060 40.896 40.800 0.059 0.000 0.934 68 D HN 0.432 nan 8.370 nan 0.000 0.475 69 E N -0.327 119.944 120.200 0.118 0.000 2.106 69 E HA -0.149 4.193 4.350 -0.013 0.000 0.192 69 E C 1.923 178.617 176.600 0.156 0.000 0.984 69 E CA 0.388 56.856 56.400 0.114 0.000 0.806 69 E CB -0.165 29.595 29.700 0.100 0.000 0.750 69 E HN 0.285 nan 8.360 nan 0.000 0.458 70 F N 1.053 121.042 119.950 0.064 0.000 2.146 70 F HA -0.201 4.320 4.527 -0.011 0.000 0.298 70 F C 2.194 178.075 175.800 0.134 0.000 1.096 70 F CA 1.077 59.135 58.000 0.095 0.000 1.275 70 F CB 0.094 39.141 39.000 0.078 0.000 1.008 70 F HN -0.055 nan 8.300 nan 0.000 0.480 71 M N 0.287 120.096 119.600 0.348 0.000 2.229 71 M HA -0.183 4.289 4.480 -0.013 0.000 0.264 71 M C 2.124 178.539 176.300 0.192 0.000 1.063 71 M CA 1.403 56.856 55.300 0.255 0.000 1.114 71 M CB -1.532 31.167 32.600 0.164 0.000 1.387 71 M HN 0.335 nan 8.290 nan 0.000 0.420 72 E N 0.513 120.790 120.200 0.128 0.000 2.058 72 E HA -0.213 4.130 4.350 -0.013 0.000 0.194 72 E C 1.915 178.554 176.600 0.065 0.000 0.997 72 E CA 1.216 57.669 56.400 0.088 0.000 0.801 72 E CB 0.229 29.963 29.700 0.057 0.000 0.746 72 E HN 0.246 nan 8.360 nan 0.000 0.450 73 K N -0.022 120.384 120.400 0.010 0.000 2.097 73 K HA -0.194 4.118 4.320 -0.013 0.000 0.206 73 K C 2.074 178.663 176.600 -0.017 0.000 1.049 73 K CA 1.248 57.503 56.287 -0.054 0.000 0.933 73 K CB -0.722 31.685 32.500 -0.155 0.000 0.717 73 K HN 0.355 nan 8.250 nan 0.000 0.442 74 Y N 2.718 122.954 120.300 -0.106 0.000 2.128 74 Y HA -0.252 4.291 4.550 -0.012 0.000 0.284 74 Y C 1.890 177.890 175.900 0.166 0.000 1.154 74 Y CA 1.675 59.815 58.100 0.066 0.000 1.149 74 Y CB -0.144 38.373 38.460 0.094 0.000 0.976 74 Y HN 0.127 nan 8.280 nan 0.000 0.505 75 N N 0.536 119.431 118.700 0.324 0.000 2.166 75 N HA -0.167 4.565 4.740 -0.013 0.000 0.186 75 N C 1.619 177.200 175.510 0.117 0.000 1.019 75 N CA 1.757 54.950 53.050 0.240 0.000 0.856 75 N CB -0.379 38.231 38.487 0.205 0.000 0.993 75 N HN 0.583 nan 8.380 nan 0.000 0.426 76 E N 0.147 120.392 120.200 0.075 0.000 2.150 76 E HA -0.128 4.215 4.350 -0.013 0.000 0.193 76 E C 1.737 178.350 176.600 0.022 0.000 0.985 76 E CA 0.387 56.828 56.400 0.068 0.000 0.814 76 E CB -0.013 29.702 29.700 0.025 0.000 0.752 76 E HN 0.141 nan 8.360 nan 0.000 0.466 77 L N 0.481 121.653 121.223 -0.086 0.000 2.044 77 L HA -0.073 4.259 4.340 -0.013 0.000 0.205 77 L C 2.347 178.987 176.870 -0.383 0.000 1.075 77 L CA 1.672 56.382 54.840 -0.218 0.000 0.747 77 L CB -0.671 41.257 42.059 -0.219 0.000 0.903 77 L HN -0.077 nan 8.230 nan 0.000 0.435 78 S N -1.118 114.300 115.700 -0.471 0.000 2.370 78 S HA -0.257 4.205 4.470 -0.013 0.000 0.226 78 S C 2.063 176.550 174.600 -0.190 0.000 1.033 78 S CA 1.643 59.505 58.200 -0.564 0.000 1.011 78 S CB -0.684 62.400 63.200 -0.194 0.000 0.852 78 S HN 0.544 nan 8.310 nan 0.000 0.457 79 F N 1.433 121.310 119.950 -0.121 0.000 2.146 79 F HA -0.049 4.469 4.527 -0.016 0.000 0.298 79 F C 2.629 178.431 175.800 0.003 0.000 1.096 79 F CA 1.288 59.268 58.000 -0.034 0.000 1.275 79 F CB -1.160 37.838 39.000 -0.003 0.000 1.008 79 F HN 0.411 nan 8.300 nan 0.000 0.480 80 C N 0.877 120.099 119.300 -0.130 0.000 2.413 80 C HA -0.186 4.267 4.460 -0.013 0.000 0.276 80 C C 2.793 177.750 174.990 -0.054 0.000 1.248 80 C CA 1.420 60.362 59.018 -0.128 0.000 1.742 80 C CB -1.473 26.264 27.740 -0.005 0.000 2.017 80 C HN 0.589 nan 8.230 nan 0.000 0.481 81 I N 0.707 121.260 120.570 -0.027 0.000 2.151 81 I HA -0.214 3.948 4.170 -0.013 0.000 0.243 81 I C 2.693 178.899 176.117 0.147 0.000 1.080 81 I CA 2.154 63.568 61.300 0.190 0.000 1.339 81 I CB -0.494 37.494 38.000 -0.021 0.000 1.039 81 I HN 0.311 nan 8.210 nan 0.000 0.409 82 S N -0.163 115.476 115.700 -0.101 0.000 2.387 82 S HA -0.202 4.260 4.470 -0.013 0.000 0.226 82 S C 1.645 176.100 174.600 -0.241 0.000 1.026 82 S CA 1.455 59.556 58.200 -0.164 0.000 0.972 82 S CB -0.291 62.826 63.200 -0.138 0.000 0.814 82 S HN 0.459 nan 8.310 nan 0.000 0.477 83 D N 0.727 120.862 120.400 -0.442 0.000 2.117 83 D HA -0.095 4.537 4.640 -0.013 0.000 0.198 83 D C 1.657 177.909 176.300 -0.079 0.000 0.982 83 D CA 0.737 54.513 54.000 -0.373 0.000 0.828 83 D CB -0.213 40.161 40.800 -0.710 0.000 0.967 83 D HN 0.257 nan 8.370 nan 0.000 0.464 84 F N 1.660 121.455 119.950 -0.260 0.000 2.102 84 F HA -0.051 4.468 4.527 -0.013 0.000 0.298 84 F C 2.299 177.962 175.800 -0.228 0.000 1.105 84 F CA 1.468 59.159 58.000 -0.516 0.000 1.239 84 F CB -0.674 38.054 39.000 -0.454 0.000 0.991 84 F HN -0.134 nan 8.300 nan 0.000 0.474 85 R N 0.563 120.858 120.500 -0.341 0.000 2.083 85 R HA -0.187 4.145 4.340 -0.013 0.000 0.237 85 R C 2.374 178.373 176.300 -0.501 0.000 1.137 85 R CA 1.900 57.471 56.100 -0.882 0.000 0.951 85 R CB -0.220 29.399 30.300 -1.134 0.000 0.851 85 R HN 0.284 nan 8.270 nan 0.000 0.434 86 K N -0.042 120.195 120.400 -0.272 0.000 2.002 86 K HA -0.185 4.128 4.320 -0.013 0.000 0.209 86 K C 1.859 178.424 176.600 -0.058 0.000 1.048 86 K CA 1.747 57.952 56.287 -0.137 0.000 0.930 86 K CB -0.281 32.175 32.500 -0.073 0.000 0.714 86 K HN 0.165 nan 8.250 nan 0.000 0.438 87 D N 0.014 120.408 120.400 -0.010 0.000 2.117 87 D HA -0.201 4.431 4.640 -0.013 0.000 0.197 87 D C 1.758 178.106 176.300 0.081 0.000 0.987 87 D CA 1.094 55.140 54.000 0.077 0.000 0.829 87 D CB -0.109 40.812 40.800 0.203 0.000 0.961 87 D HN 0.241 nan 8.370 nan 0.000 0.460 88 Y N 0.479 120.687 120.300 -0.153 0.000 2.181 88 Y HA -0.158 4.385 4.550 -0.013 0.000 0.288 88 Y C 2.210 178.062 175.900 -0.080 0.000 1.146 88 Y CA 1.971 59.974 58.100 -0.162 0.000 1.164 88 Y CB -0.313 37.886 38.460 -0.435 0.000 0.982 88 Y HN 0.030 nan 8.280 nan 0.000 0.515 89 A N 0.316 123.211 122.820 0.125 0.000 1.902 89 A HA -0.181 4.131 4.320 -0.013 0.000 0.217 89 A C 2.084 179.695 177.584 0.045 0.000 1.181 89 A CA 1.792 53.887 52.037 0.097 0.000 0.623 89 A CB -0.626 18.374 19.000 -0.000 0.000 0.818 89 A HN 0.516 nan 8.150 nan 0.000 0.443 90 E N -0.081 120.131 120.200 0.020 0.000 2.085 90 E HA -0.181 4.162 4.350 -0.013 0.000 0.194 90 E C 2.335 178.938 176.600 0.005 0.000 0.994 90 E CA 1.416 57.823 56.400 0.011 0.000 0.801 90 E CB -0.497 29.214 29.700 0.018 0.000 0.743 90 E HN 0.586 nan 8.360 nan 0.000 0.453 91 A N 0.128 122.953 122.820 0.008 0.000 1.874 91 A HA -0.079 4.233 4.320 -0.013 0.000 0.214 91 A C 1.849 179.428 177.584 -0.008 0.000 1.189 91 A CA 0.775 52.809 52.037 -0.005 0.000 0.615 91 A CB -0.503 18.491 19.000 -0.009 0.000 0.830 91 A HN 0.251 nan 8.150 nan 0.000 0.443 92 F N 0.079 119.899 119.950 -0.217 0.000 2.765 92 F HA 0.355 4.873 4.527 -0.014 0.000 0.302 92 F C 1.655 177.382 175.800 -0.122 0.000 1.111 92 F CA 0.602 58.456 58.000 -0.244 0.000 1.359 92 F CB 0.122 38.802 39.000 -0.534 0.000 1.097 92 F HN 0.384 nan 8.300 nan 0.000 0.577 93 G N 1.034 109.801 108.800 -0.054 0.000 2.228 93 G HA2 -0.337 3.616 3.960 -0.013 0.000 0.270 93 G HA3 -0.337 3.616 3.960 -0.013 0.000 0.270 93 G C 0.154 175.040 174.900 -0.022 0.000 0.976 93 G CA 0.714 45.764 45.100 -0.083 0.000 0.636 93 G HN 0.587 nan 8.290 nan 0.000 0.542 94 E N -0.288 119.983 120.200 0.119 0.000 2.372 94 E HA 0.631 4.973 4.350 -0.013 0.000 0.279 94 E C -3.340 173.505 176.600 0.410 0.000 0.946 94 E CA -2.390 54.139 56.400 0.216 0.000 0.769 94 E CB 2.938 32.755 29.700 0.196 0.000 1.230 94 E HN 0.158 nan 8.360 nan 0.000 0.442 95 P HA 0.122 nan 4.420 nan 0.000 0.279 95 P C -0.092 177.301 177.300 0.155 0.000 1.252 95 P CA -0.602 62.531 63.100 0.055 0.000 0.811 95 P CB 0.475 32.065 31.700 -0.184 0.000 1.035 96 W N 2.111 123.311 121.300 -0.167 0.000 2.126 96 W HA 0.182 4.833 4.660 -0.015 0.000 0.346 96 W C 0.451 176.847 176.519 -0.205 0.000 1.279 96 W CA -0.629 56.511 57.345 -0.343 0.000 1.259 96 W CB -0.401 28.733 29.460 -0.544 0.000 1.133 96 W HN 0.189 nan 8.180 nan 0.000 0.592 97 M N 1.498 121.182 119.600 0.139 0.000 2.545 97 M HA 0.010 4.483 4.480 -0.013 0.000 0.264 97 M C 0.593 177.011 176.300 0.198 0.000 1.155 97 M CA 0.844 56.192 55.300 0.081 0.000 1.162 97 M CB -0.863 31.731 32.600 -0.011 0.000 1.330 97 M HN 0.547 nan 8.290 nan 0.000 0.479 98 S N -0.146 115.670 115.700 0.192 0.000 2.615 98 S HA 0.766 5.228 4.470 -0.013 0.000 0.269 98 S C -0.992 173.510 174.600 -0.164 0.000 1.161 98 S CA -0.983 57.167 58.200 -0.083 0.000 0.817 98 S CB 2.045 65.064 63.200 -0.301 0.000 1.131 98 S HN 0.257 nan 8.310 nan 0.000 0.467 99 F N -1.251 118.283 119.950 -0.694 0.000 2.686 99 F HA 0.813 5.334 4.527 -0.011 0.000 0.311 99 F C -1.380 174.095 175.800 -0.541 0.000 1.128 99 F CA -0.923 56.623 58.000 -0.756 0.000 0.946 99 F CB 1.370 39.427 39.000 -1.571 0.000 1.336 99 F HN 0.687 nan 8.300 nan 0.000 0.457 100 Q N 2.723 122.487 119.800 -0.060 0.000 2.372 100 Q HA 0.581 4.913 4.340 -0.013 0.000 0.273 100 Q C -1.573 174.504 176.000 0.128 0.000 1.078 100 Q CA -1.080 54.740 55.803 0.028 0.000 0.806 100 Q CB 3.270 32.181 28.738 0.288 0.000 1.332 100 Q HN 0.887 nan 8.270 nan 0.000 0.435 101 M N 1.570 121.302 119.600 0.220 0.000 2.267 101 M HA 0.466 4.938 4.480 -0.013 0.000 0.289 101 M C -1.622 174.867 176.300 0.314 0.000 1.043 101 M CA -0.250 55.224 55.300 0.290 0.000 0.928 101 M CB 2.254 35.094 32.600 0.401 0.000 1.613 101 M HN 0.517 nan 8.290 nan 0.000 0.450 102 T N 5.820 120.538 114.554 0.274 0.000 2.797 102 T HA 0.751 5.093 4.350 -0.013 0.000 0.279 102 T C -1.093 173.716 174.700 0.182 0.000 0.991 102 T CA -0.279 61.908 62.100 0.144 0.000 0.979 102 T CB 0.740 69.668 68.868 0.101 0.000 0.943 102 T HN 0.529 nan 8.240 nan 0.000 0.444 103 F N 0.875 120.798 119.950 -0.045 0.000 2.613 103 F HA 0.847 5.368 4.527 -0.009 0.000 0.314 103 F C -1.736 174.021 175.800 -0.072 0.000 1.075 103 F CA -1.656 56.354 58.000 0.018 0.000 0.945 103 F CB 1.047 40.148 39.000 0.168 0.000 1.310 103 F HN 0.423 nan 8.300 nan 0.000 0.467 104 Y N 0.323 120.999 120.300 0.627 0.000 2.630 104 Y HA 0.649 5.191 4.550 -0.013 0.000 0.337 104 Y C 1.190 177.347 175.900 0.427 0.000 1.051 104 Y CA -0.840 57.541 58.100 0.468 0.000 1.121 104 Y CB 1.790 40.408 38.460 0.263 0.000 1.299 104 Y HN 0.866 nan 8.280 nan 0.000 0.498 105 A N 0.169 123.079 122.820 0.149 0.000 1.978 105 A HA -0.216 4.097 4.320 -0.013 0.000 0.220 105 A C 2.115 179.691 177.584 -0.013 0.000 1.170 105 A CA 2.320 54.153 52.037 -0.339 0.000 0.636 105 A CB -1.244 17.437 19.000 -0.532 0.000 0.810 105 A HN 0.780 nan 8.150 nan 0.000 0.448 106 S N -1.844 113.927 115.700 0.118 0.000 2.469 106 S HA 0.249 4.711 4.470 -0.013 0.000 0.238 106 S C 1.636 176.344 174.600 0.180 0.000 0.998 106 S CA 1.346 59.616 58.200 0.116 0.000 0.957 106 S CB -0.549 62.710 63.200 0.099 0.000 0.764 106 S HN 1.993 nan 8.310 nan 0.000 0.514 107 G N 0.667 109.644 108.800 0.295 0.000 2.195 107 G HA2 -0.262 3.691 3.960 -0.013 0.000 0.246 107 G HA3 -0.262 3.691 3.960 -0.013 0.000 0.246 107 G C 0.039 175.188 174.900 0.416 0.000 0.984 107 G CA 0.139 45.425 45.100 0.311 0.000 0.633 107 G HN 0.608 nan 8.290 nan 0.000 0.525 108 K N 0.084 120.739 120.400 0.424 0.000 2.414 108 K HA 0.544 4.856 4.320 -0.013 0.000 0.272 108 K C 0.079 177.095 176.600 0.694 0.000 0.993 108 K CA 0.580 57.138 56.287 0.451 0.000 0.964 108 K CB 0.253 32.921 32.500 0.279 0.000 0.925 108 K HN 0.658 nan 8.250 nan 0.000 0.487 109 F N -1.053 119.111 119.950 0.356 0.000 2.668 109 F HA 0.507 5.027 4.527 -0.013 0.000 0.309 109 F C -1.407 174.541 175.800 0.246 0.000 1.117 109 F CA -1.177 57.020 58.000 0.328 0.000 0.951 109 F CB 1.482 40.630 39.000 0.247 0.000 1.323 109 F HN 0.398 nan 8.300 nan 0.000 0.451 110 N N 1.610 120.458 118.700 0.247 0.000 2.235 110 N HA 0.775 5.507 4.740 -0.013 0.000 0.293 110 N C -1.941 173.681 175.510 0.186 0.000 1.083 110 N CA -0.719 52.391 53.050 0.100 0.000 0.801 110 N CB 3.035 41.613 38.487 0.152 0.000 1.559 110 N HN 0.858 nan 8.380 nan 0.000 0.472 111 I N 0.206 120.828 120.570 0.087 0.000 2.913 111 I HA 0.458 4.620 4.170 -0.013 0.000 0.302 111 I C -1.806 174.279 176.117 -0.052 0.000 1.246 111 I CA -0.442 60.852 61.300 -0.010 0.000 1.010 111 I CB 1.996 39.872 38.000 -0.207 0.000 1.259 111 I HN 0.466 nan 8.210 nan 0.000 0.434 112 D N 5.339 125.615 120.400 -0.207 0.000 2.859 112 D HA 0.381 5.014 4.640 -0.013 0.000 0.223 112 D C -1.561 174.282 176.300 -0.762 0.000 1.218 112 D CA -0.023 53.797 54.000 -0.299 0.000 0.850 112 D CB 2.300 42.974 40.800 -0.210 0.000 1.656 112 D HN 0.149 nan 8.370 nan 0.000 0.484 113 F N 1.188 120.820 119.950 -0.529 0.000 2.458 113 F HA 0.493 5.013 4.527 -0.012 0.000 0.330 113 F C -0.140 175.160 175.800 -0.835 0.000 1.082 113 F CA -0.476 57.175 58.000 -0.581 0.000 0.995 113 F CB 1.162 39.921 39.000 -0.402 0.000 1.170 113 F HN 0.183 nan 8.300 nan 0.000 0.478 114 Y N 0.179 120.356 120.300 -0.204 0.000 2.576 114 Y HA 0.413 4.956 4.550 -0.012 0.000 0.346 114 Y C -0.726 174.918 175.900 -0.427 0.000 1.018 114 Y CA -1.073 56.943 58.100 -0.139 0.000 1.050 114 Y CB 1.284 39.806 38.460 0.104 0.000 1.280 114 Y HN 0.485 nan 8.280 nan 0.000 0.474 115 Y N -0.944 119.571 120.300 0.358 0.000 2.707 115 Y HA 0.294 4.836 4.550 -0.014 0.000 0.249 115 Y C -0.487 175.523 175.900 0.184 0.000 1.166 115 Y CA -0.932 57.319 58.100 0.251 0.000 1.184 115 Y CB 0.557 39.163 38.460 0.244 0.000 1.240 115 Y HN 0.504 nan 8.280 nan 0.000 0.547 116 D N 1.201 121.753 120.400 0.252 0.000 2.283 116 D HA 0.223 4.855 4.640 -0.013 0.000 0.248 116 D C -0.195 176.087 176.300 -0.029 0.000 1.072 116 D CA -0.358 53.740 54.000 0.163 0.000 0.929 116 D CB 1.062 42.035 40.800 0.288 0.000 1.182 116 D HN 0.057 nan 8.370 nan 0.000 0.433 117 K N 1.312 121.710 120.400 -0.004 0.000 2.249 117 K HA 0.210 4.522 4.320 -0.013 0.000 0.280 117 K C -0.025 176.502 176.600 -0.123 0.000 1.033 117 K CA -0.611 55.628 56.287 -0.079 0.000 0.946 117 K CB 0.711 33.195 32.500 -0.025 0.000 1.005 117 K HN 0.199 nan 8.250 nan 0.000 0.469 118 N N 3.601 122.172 118.700 -0.215 0.000 2.426 118 N HA 0.149 4.882 4.740 -0.013 0.000 0.257 118 N C -1.832 173.599 175.510 -0.132 0.000 1.002 118 N CA -2.139 50.836 53.050 -0.125 0.000 0.942 118 N CB 1.036 39.445 38.487 -0.129 0.000 1.112 118 N HN 0.321 nan 8.380 nan 0.000 0.499 119 P HA 0.124 nan 4.420 nan 0.000 0.245 119 P C -0.631 176.406 177.300 -0.439 0.000 1.206 119 P CA 0.315 63.137 63.100 -0.463 0.000 0.781 119 P CB 0.073 31.394 31.700 -0.632 0.000 0.994 120 F N 1.724 121.707 119.950 0.055 0.000 2.432 120 F HA 0.282 4.801 4.527 -0.013 0.000 0.329 120 F C 1.226 177.086 175.800 0.101 0.000 1.076 120 F CA -1.499 56.521 58.000 0.033 0.000 1.018 120 F CB 0.308 39.297 39.000 -0.018 0.000 1.201 120 F HN -0.192 nan 8.300 nan 0.000 0.489 121 D N -0.528 120.057 120.400 0.308 0.000 2.414 121 D HA 0.113 4.745 4.640 -0.013 0.000 0.259 121 D C 0.961 177.483 176.300 0.369 0.000 1.269 121 D CA -0.315 53.899 54.000 0.356 0.000 1.028 121 D CB -0.234 40.732 40.800 0.276 0.000 1.093 121 D HN 0.477 nan 8.370 nan 0.000 0.545 122 T N -0.829 113.964 114.554 0.399 0.000 2.674 122 T HA -0.133 4.209 4.350 -0.013 0.000 0.265 122 T C 1.420 176.221 174.700 0.168 0.000 1.039 122 T CA 1.249 63.504 62.100 0.257 0.000 1.150 122 T CB -0.595 68.378 68.868 0.176 0.000 0.864 122 T HN 0.409 nan 8.240 nan 0.000 0.427 123 F N 1.940 121.887 119.950 -0.005 0.000 2.069 123 F HA -0.041 4.478 4.527 -0.013 0.000 0.298 123 F C 1.988 177.681 175.800 -0.178 0.000 1.113 123 F CA 0.775 58.703 58.000 -0.120 0.000 1.214 123 F CB -0.790 38.137 39.000 -0.121 0.000 0.978 123 F HN 0.047 nan 8.300 nan 0.000 0.474 124 L N 0.036 121.098 121.223 -0.268 0.000 2.093 124 L HA -0.095 4.238 4.340 -0.013 0.000 0.208 124 L C 2.210 178.834 176.870 -0.411 0.000 1.085 124 L CA 2.287 56.847 54.840 -0.467 0.000 0.755 124 L CB -1.399 40.489 42.059 -0.286 0.000 0.904 124 L HN 0.188 nan 8.230 nan 0.000 0.435 125 T N -0.275 114.189 114.554 -0.149 0.000 2.684 125 T HA -0.230 4.112 4.350 -0.013 0.000 0.267 125 T C 2.027 176.602 174.700 -0.208 0.000 1.036 125 T CA 1.732 63.773 62.100 -0.099 0.000 1.148 125 T CB -0.246 68.696 68.868 0.125 0.000 0.863 125 T HN 0.340 nan 8.240 nan 0.000 0.436 126 R N 0.496 120.807 120.500 -0.315 0.000 2.081 126 R HA -0.002 4.331 4.340 -0.013 0.000 0.235 126 R C 2.438 178.506 176.300 -0.388 0.000 1.131 126 R CA 1.065 56.808 56.100 -0.595 0.000 0.960 126 R CB -0.445 29.347 30.300 -0.846 0.000 0.856 126 R HN 0.383 nan 8.270 nan 0.000 0.436 127 L N 0.134 121.075 121.223 -0.470 0.000 2.012 127 L HA -0.187 4.146 4.340 -0.013 0.000 0.210 127 L C 2.716 179.354 176.870 -0.387 0.000 1.073 127 L CA 1.542 56.123 54.840 -0.432 0.000 0.748 127 L CB -0.592 41.094 42.059 -0.623 0.000 0.891 127 L HN 0.303 nan 8.230 nan 0.000 0.431 128 A N -0.904 121.568 122.820 -0.580 0.000 1.898 128 A HA -0.262 4.051 4.320 -0.013 0.000 0.216 128 A C 2.005 179.299 177.584 -0.483 0.000 1.181 128 A CA 1.330 52.847 52.037 -0.866 0.000 0.620 128 A CB -1.023 16.955 19.000 -1.703 0.000 0.819 128 A HN 0.607 nan 8.150 nan 0.000 0.442 129 W N 0.768 121.772 121.300 -0.494 0.000 2.335 129 W HA -0.245 4.408 4.660 -0.013 0.000 0.311 129 W C 2.384 178.677 176.519 -0.376 0.000 1.213 129 W CA 2.188 59.325 57.345 -0.347 0.000 1.274 129 W CB -0.174 29.121 29.460 -0.275 0.000 1.148 129 W HN 0.440 nan 8.180 nan 0.000 0.498 130 Q N -1.204 118.570 119.800 -0.042 0.000 2.124 130 Q HA -0.297 4.035 4.340 -0.013 0.000 0.202 130 Q C 2.035 177.885 176.000 -0.250 0.000 0.977 130 Q CA 1.961 57.654 55.803 -0.183 0.000 0.850 130 Q CB -0.824 27.924 28.738 0.017 0.000 0.901 130 Q HN 0.506 nan 8.270 nan 0.000 0.429 131 Y N 1.815 121.941 120.300 -0.289 0.000 2.128 131 Y HA -0.240 4.302 4.550 -0.013 0.000 0.284 131 Y C 2.051 177.777 175.900 -0.290 0.000 1.154 131 Y CA 1.575 59.533 58.100 -0.236 0.000 1.149 131 Y CB 0.094 38.427 38.460 -0.212 0.000 0.976 131 Y HN 0.014 nan 8.280 nan 0.000 0.505 132 E N -0.720 119.224 120.200 -0.427 0.000 2.072 132 E HA -0.184 4.159 4.350 -0.013 0.000 0.190 132 E C 2.218 178.358 176.600 -0.767 0.000 0.982 132 E CA 1.474 57.542 56.400 -0.554 0.000 0.803 132 E CB -0.518 28.926 29.700 -0.427 0.000 0.755 132 E HN 0.706 nan 8.360 nan 0.000 0.453 133 H N -1.452 116.965 119.070 -1.087 0.000 2.372 133 H HA 0.002 4.551 4.556 -0.013 0.000 0.301 133 H C 1.141 175.869 175.328 -0.999 0.000 1.065 133 H CA 1.011 56.258 56.048 -1.336 0.000 1.364 133 H CB 0.199 28.528 29.762 -2.389 0.000 1.406 133 H HN 0.143 nan 8.280 nan 0.000 0.521 134 F N -1.171 118.515 119.950 -0.440 0.000 2.706 134 F HA 0.320 4.840 4.527 -0.013 0.000 0.313 134 F C 1.719 177.352 175.800 -0.278 0.000 1.096 134 F CA 0.391 58.186 58.000 -0.342 0.000 1.219 134 F CB 0.371 39.175 39.000 -0.327 0.000 1.051 134 F HN 0.151 nan 8.300 nan 0.000 0.568 135 G N 0.956 109.609 108.800 -0.245 0.000 2.153 135 G HA2 -0.290 3.663 3.960 -0.013 0.000 0.252 135 G HA3 -0.290 3.663 3.960 -0.013 0.000 0.252 135 G C 0.260 175.112 174.900 -0.080 0.000 0.994 135 G CA 0.439 45.366 45.100 -0.288 0.000 0.698 135 G HN 0.275 nan 8.290 nan 0.000 0.521 136 T N 0.757 115.315 114.554 0.007 0.000 2.817 136 T HA 0.472 4.815 4.350 -0.013 0.000 0.295 136 T C 0.574 175.353 174.700 0.132 0.000 0.958 136 T CA 0.427 62.572 62.100 0.075 0.000 1.157 136 T CB 1.226 70.150 68.868 0.094 0.000 0.898 136 T HN 0.336 nan 8.240 nan 0.000 0.536 137 I N 5.725 126.356 120.570 0.100 0.000 2.382 137 I HA 0.314 4.476 4.170 -0.013 0.000 0.286 137 I C -1.662 174.479 176.117 0.040 0.000 1.002 137 I CA -2.164 59.182 61.300 0.077 0.000 1.135 137 I CB 1.358 39.403 38.000 0.076 0.000 1.288 137 I HN 0.488 nan 8.210 nan 0.000 0.448 141 S N 2.745 118.501 115.700 0.094 0.000 2.368 141 S HA -0.178 4.284 4.470 -0.013 0.000 0.225 141 S C 1.949 176.654 174.600 0.176 0.000 1.030 141 S CA 0.757 59.023 58.200 0.110 0.000 0.999 141 S CB -0.489 62.766 63.200 0.091 0.000 0.844 141 S HN 0.539 nan 8.310 nan 0.000 0.459 142 F N 1.860 121.896 119.950 0.143 0.000 2.095 142 F HA -0.067 4.452 4.527 -0.013 0.000 0.298 142 F C 2.097 178.074 175.800 0.295 0.000 1.104 142 F CA 1.165 59.285 58.000 0.200 0.000 1.232 142 F CB -0.671 38.459 39.000 0.216 0.000 0.987 142 F HN 0.109 nan 8.300 nan 0.000 0.475 143 Y N 0.527 120.805 120.300 -0.037 0.000 2.242 143 Y HA -0.148 4.395 4.550 -0.013 0.000 0.291 143 Y C 2.460 178.228 175.900 -0.220 0.000 1.137 143 Y CA 1.644 59.672 58.100 -0.120 0.000 1.181 143 Y CB -1.101 37.399 38.460 0.067 0.000 0.989 143 Y HN 0.060 nan 8.280 nan 0.000 0.527 144 K N 1.314 121.735 120.400 0.036 0.000 2.057 144 K HA -0.191 4.122 4.320 -0.013 0.000 0.206 144 K C 1.926 178.459 176.600 -0.112 0.000 1.050 144 K CA 1.947 58.207 56.287 -0.045 0.000 0.935 144 K CB -0.467 32.029 32.500 -0.007 0.000 0.715 144 K HN 0.544 nan 8.250 nan 0.000 0.439 145 E N -0.726 119.412 120.200 -0.104 0.000 2.110 145 E HA -0.166 4.176 4.350 -0.013 0.000 0.193 145 E C 1.403 177.882 176.600 -0.201 0.000 0.988 145 E CA 1.694 58.023 56.400 -0.118 0.000 0.804 145 E CB -0.543 29.131 29.700 -0.045 0.000 0.745 145 E HN 0.220 nan 8.360 nan 0.000 0.458 146 T N 1.838 116.184 114.554 -0.348 0.000 2.684 146 T HA -0.164 4.178 4.350 -0.013 0.000 0.267 146 T C 1.801 176.293 174.700 -0.347 0.000 1.036 146 T CA 1.436 63.303 62.100 -0.387 0.000 1.148 146 T CB -0.353 68.170 68.868 -0.576 0.000 0.863 146 T HN 0.147 nan 8.240 nan 0.000 0.436 147 L N 1.965 122.972 121.223 -0.359 0.000 2.191 147 L HA -0.017 4.316 4.340 -0.013 0.000 0.212 147 L C 1.821 178.530 176.870 -0.267 0.000 1.103 147 L CA 1.516 56.146 54.840 -0.350 0.000 0.769 147 L CB -0.864 41.003 42.059 -0.320 0.000 0.908 147 L HN 0.085 nan 8.230 nan 0.000 0.438 148 N N 0.185 118.757 118.700 -0.213 0.000 2.272 148 N HA -0.255 4.478 4.740 -0.013 0.000 0.185 148 N C 1.753 177.175 175.510 -0.145 0.000 1.014 148 N CA 1.399 54.349 53.050 -0.166 0.000 0.870 148 N CB -0.150 38.267 38.487 -0.118 0.000 0.975 148 N HN 0.631 nan 8.380 nan 0.000 0.433 149 E N -0.652 119.461 120.200 -0.144 0.000 2.150 149 E HA -0.208 4.135 4.350 -0.013 0.000 0.193 149 E C 1.709 178.242 176.600 -0.111 0.000 0.985 149 E CA 0.705 57.051 56.400 -0.090 0.000 0.814 149 E CB -0.076 29.586 29.700 -0.063 0.000 0.752 149 E HN 0.479 nan 8.360 nan 0.000 0.466 150 Y N 0.666 120.713 120.300 -0.421 0.000 2.231 150 Y HA -0.006 4.537 4.550 -0.013 0.000 0.294 150 Y C 1.803 177.515 175.900 -0.312 0.000 1.120 150 Y CA 1.194 58.956 58.100 -0.564 0.000 1.141 150 Y CB -0.109 37.849 38.460 -0.836 0.000 1.022 150 Y HN -0.017 nan 8.280 nan 0.000 0.523 151 L N 0.234 121.265 121.223 -0.320 0.000 2.131 151 L HA -0.209 4.123 4.340 -0.013 0.000 0.210 151 L C 2.209 178.935 176.870 -0.241 0.000 1.092 151 L CA 1.645 56.272 54.840 -0.354 0.000 0.759 151 L CB -0.528 41.351 42.059 -0.301 0.000 0.903 151 L HN 0.315 nan 8.230 nan 0.000 0.435 152 E N -0.262 119.838 120.200 -0.167 0.000 2.110 152 E HA -0.195 4.148 4.350 -0.013 0.000 0.193 152 E C 2.131 178.688 176.600 -0.072 0.000 0.988 152 E CA 0.887 57.231 56.400 -0.093 0.000 0.804 152 E CB 0.112 29.780 29.700 -0.053 0.000 0.745 152 E HN 0.432 nan 8.360 nan 0.000 0.458 153 E N 0.752 120.908 120.200 -0.073 0.000 2.072 153 E HA -0.134 4.209 4.350 -0.013 0.000 0.190 153 E C 1.899 178.470 176.600 -0.048 0.000 0.982 153 E CA 0.678 57.087 56.400 0.015 0.000 0.803 153 E CB -0.039 29.785 29.700 0.206 0.000 0.755 153 E HN 0.096 nan 8.360 nan 0.000 0.453 154 K N 0.876 121.160 120.400 -0.192 0.000 2.152 154 K HA -0.049 4.264 4.320 -0.013 0.000 0.206 154 K C 1.952 178.490 176.600 -0.104 0.000 1.048 154 K CA 0.998 57.175 56.287 -0.182 0.000 0.933 154 K CB -0.358 31.973 32.500 -0.282 0.000 0.721 154 K HN 0.088 nan 8.250 nan 0.000 0.447 155 A N 0.976 123.739 122.820 -0.095 0.000 2.119 155 A HA -0.098 4.215 4.320 -0.013 0.000 0.217 155 A C 1.668 179.227 177.584 -0.040 0.000 1.153 155 A CA 0.952 52.954 52.037 -0.059 0.000 0.692 155 A CB -0.002 18.963 19.000 -0.057 0.000 0.799 155 A HN 0.171 nan 8.150 nan 0.000 0.458 156 Q N -1.412 118.366 119.800 -0.037 0.000 2.280 156 Q HA 0.220 4.552 4.340 -0.013 0.000 0.201 156 Q C 1.063 177.045 176.000 -0.030 0.000 0.890 156 Q CA 0.642 56.430 55.803 -0.024 0.000 0.947 156 Q CB 0.411 29.143 28.738 -0.010 0.000 1.081 156 Q HN 0.904 nan 8.270 nan 0.000 0.502 157 G N 1.373 110.147 108.800 -0.043 0.000 2.157 157 G HA2 -0.273 3.680 3.960 -0.013 0.000 0.248 157 G HA3 -0.273 3.680 3.960 -0.013 0.000 0.248 157 G C 0.041 174.894 174.900 -0.078 0.000 0.979 157 G CA -0.040 45.029 45.100 -0.051 0.000 0.650 157 G HN 0.268 nan 8.290 nan 0.000 0.529 158 K N 0.427 120.774 120.400 -0.089 0.000 2.382 158 K HA 0.493 4.805 4.320 -0.013 0.000 0.275 158 K C 0.449 176.876 176.600 -0.290 0.000 1.009 158 K CA -0.015 56.159 56.287 -0.188 0.000 0.970 158 K CB 0.495 32.924 32.500 -0.118 0.000 0.934 158 K HN 0.087 nan 8.250 nan 0.000 0.479 159 R N 1.908 122.117 120.500 -0.486 0.000 2.750 159 R HA 0.318 4.651 4.340 -0.013 0.000 0.281 159 R C -0.997 174.857 176.300 -0.744 0.000 0.972 159 R CA -0.798 55.058 56.100 -0.406 0.000 0.912 159 R CB 1.143 31.326 30.300 -0.195 0.000 1.187 159 R HN 0.603 nan 8.270 nan 0.000 0.464 160 Y N 1.118 121.345 120.300 -0.122 0.000 2.662 160 Y HA 0.282 4.824 4.550 -0.013 0.000 0.358 160 Y C -1.678 173.865 175.900 -0.594 0.000 1.041 160 Y CA -1.916 55.931 58.100 -0.421 0.000 1.184 160 Y CB 1.446 39.645 38.460 -0.435 0.000 1.114 160 Y HN 0.400 nan 8.280 nan 0.000 0.650 161 P HA -0.202 nan 4.420 nan 0.000 0.219 161 P C 1.434 178.485 177.300 -0.414 0.000 1.146 161 P CA 1.436 64.441 63.100 -0.159 0.000 0.808 161 P CB -0.131 31.621 31.700 0.088 0.000 0.779 162 F N -2.065 117.587 119.950 -0.498 0.000 2.546 162 F HA 0.012 4.531 4.527 -0.013 0.000 0.298 162 F C 1.476 177.139 175.800 -0.228 0.000 1.120 162 F CA 0.868 58.263 58.000 -1.008 0.000 1.456 162 F CB -1.543 37.139 39.000 -0.531 0.000 1.088 162 F HN -0.159 nan 8.300 nan 0.000 0.572 163 L N -0.379 120.629 121.223 -0.358 0.000 2.556 163 L HA 0.249 4.582 4.340 -0.013 0.000 0.226 163 L C 0.597 177.346 176.870 -0.202 0.000 1.089 163 L CA 0.032 54.799 54.840 -0.122 0.000 0.864 163 L CB -0.156 41.741 42.059 -0.270 0.000 1.067 163 L HN 0.051 nan 8.230 nan 0.000 0.477 164 E N 1.388 121.433 120.200 -0.259 0.000 2.313 164 E HA 0.227 4.569 4.350 -0.013 0.000 0.272 164 E C -2.243 174.056 176.600 -0.502 0.000 1.038 164 E CA -2.231 53.928 56.400 -0.401 0.000 0.863 164 E CB 0.669 30.216 29.700 -0.254 0.000 1.060 164 E HN -0.126 nan 8.360 nan 0.000 0.402 165 P HA -0.085 nan 4.420 nan 0.000 0.266 165 P C -0.084 177.080 177.300 -0.227 0.000 1.193 165 P CA 0.448 63.108 63.100 -0.733 0.000 0.770 165 P CB 0.468 31.737 31.700 -0.718 0.000 0.836 175 H N 4.411 123.394 119.070 -0.146 0.000 2.651 175 H HA 0.125 4.674 4.556 -0.013 0.000 0.241 175 H C -0.354 174.925 175.328 -0.081 0.000 1.225 175 H CA -0.407 55.621 56.048 -0.032 0.000 0.942 175 H CB 0.164 29.922 29.762 -0.007 0.000 1.996 175 H HN 0.583 nan 8.280 nan 0.000 0.600 176 H N -0.033 118.780 119.070 -0.429 0.000 2.505 176 H HA 0.225 4.774 4.556 -0.012 0.000 0.355 176 H C 0.470 175.848 175.328 0.084 0.000 1.179 176 H CA 0.186 56.135 56.048 -0.165 0.000 1.343 176 H CB 1.208 30.830 29.762 -0.235 0.000 1.501 176 H HN 0.358 nan 8.280 nan 0.000 0.569 177 H N 0.000 119.126 119.070 0.093 0.000 2.539 177 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 177 H CA 0.000 56.099 56.048 0.085 0.000 1.023 177 H CB 0.000 29.784 29.762 0.037 0.000 1.292 177 H HN 0.000 nan 8.280 nan 0.000 0.496