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 3i0t_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLEKQIESYY QEIAQLIIDM IPEEWAEVRF YAQEDHDGWK IFFFHYLSAS DATA SEQUENCE SDEWTKDIDI RDVIKVPQDE FMEKYNELSF CISDFRKDYA EAFGEPWMSF DATA SEQUENCE QMTFYASGKF NIDFYYDKNP FDTFLTRLAW QYEHFGTIPE DSFYKETLNE DATA SEQUENCE YLEEKAQGKR YPFLEPLXXX XXXXXHHH 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 0.000 174.634 174.600 0.056 0.000 1.055 0 S CA 0.000 58.225 58.200 0.043 0.000 1.107 0 S CB 0.000 63.228 63.200 0.046 0.000 0.593 1 L N 1.145 122.406 121.223 0.064 0.000 2.083 1 L HA 0.018 4.360 4.340 0.003 0.000 0.209 1 L C 2.839 179.776 176.870 0.111 0.000 1.083 1 L CA 1.934 56.824 54.840 0.083 0.000 0.752 1 L CB -0.501 41.600 42.059 0.071 0.000 0.899 1 L HN 0.958 nan 8.230 nan 0.000 0.433 2 E N 0.753 121.016 120.200 0.105 0.000 2.058 2 E HA -0.266 4.086 4.350 0.003 0.000 0.194 2 E C 2.152 178.833 176.600 0.135 0.000 0.997 2 E CA 1.420 57.897 56.400 0.129 0.000 0.801 2 E CB 0.117 29.882 29.700 0.108 0.000 0.746 2 E HN 0.394 nan 8.360 nan 0.000 0.450 3 K N -0.109 120.349 120.400 0.097 0.000 2.097 3 K HA -0.147 4.175 4.320 0.003 0.000 0.206 3 K C 2.385 179.017 176.600 0.053 0.000 1.049 3 K CA 1.221 57.552 56.287 0.074 0.000 0.933 3 K CB 0.000 32.527 32.500 0.044 0.000 0.717 3 K HN 0.138 nan 8.250 nan 0.000 0.442 4 Q N 0.464 120.301 119.800 0.063 0.000 2.124 4 Q HA -0.110 4.232 4.340 0.003 0.000 0.202 4 Q C 2.138 178.210 176.000 0.120 0.000 0.977 4 Q CA 1.007 56.837 55.803 0.045 0.000 0.850 4 Q CB -0.070 28.726 28.738 0.097 0.000 0.901 4 Q HN 0.349 nan 8.270 nan 0.000 0.429 5 I N 0.915 121.615 120.570 0.217 0.000 2.226 5 I HA -0.237 3.935 4.170 0.003 0.000 0.245 5 I C 2.320 178.534 176.117 0.161 0.000 1.100 5 I CA 1.168 62.636 61.300 0.280 0.000 1.374 5 I CB -0.791 37.410 38.000 0.334 0.000 1.057 5 I HN 0.359 nan 8.210 nan 0.000 0.413 6 E N 0.806 121.091 120.200 0.141 0.000 2.085 6 E HA -0.196 4.156 4.350 0.003 0.000 0.194 6 E C 2.292 178.862 176.600 -0.050 0.000 0.994 6 E CA 1.645 58.099 56.400 0.091 0.000 0.801 6 E CB 0.205 29.992 29.700 0.145 0.000 0.743 6 E HN 0.335 nan 8.360 nan 0.000 0.453 7 S N -0.277 115.352 115.700 -0.118 0.000 2.368 7 S HA -0.165 4.307 4.470 0.003 0.000 0.225 7 S C 1.639 176.018 174.600 -0.367 0.000 1.030 7 S CA 1.134 59.178 58.200 -0.261 0.000 0.999 7 S CB -0.396 62.615 63.200 -0.314 0.000 0.844 7 S HN 0.364 nan 8.310 nan 0.000 0.459 8 Y N 0.467 120.582 120.300 -0.309 0.000 2.181 8 Y HA -0.186 4.366 4.550 0.003 0.000 0.288 8 Y C 2.353 177.972 175.900 -0.467 0.000 1.146 8 Y CA 1.296 59.093 58.100 -0.504 0.000 1.164 8 Y CB -1.000 36.834 38.460 -1.043 0.000 0.982 8 Y HN 0.431 nan 8.280 nan 0.000 0.515 9 Y N 0.952 121.048 120.300 -0.340 0.000 2.128 9 Y HA -0.319 4.233 4.550 0.003 0.000 0.284 9 Y C 2.158 177.778 175.900 -0.467 0.000 1.154 9 Y CA 1.999 59.843 58.100 -0.427 0.000 1.149 9 Y CB -0.877 37.170 38.460 -0.687 0.000 0.976 9 Y HN 0.176 nan 8.280 nan 0.000 0.505 10 Q N 0.030 119.209 119.800 -1.036 0.000 2.084 10 Q HA -0.221 4.121 4.340 0.003 0.000 0.202 10 Q C 2.367 177.945 176.000 -0.703 0.000 0.978 10 Q CA 1.856 57.021 55.803 -1.064 0.000 0.844 10 Q CB -0.233 28.150 28.738 -0.592 0.000 0.898 10 Q HN 0.709 nan 8.270 nan 0.000 0.426 11 E N 0.588 120.496 120.200 -0.487 0.000 2.072 11 E HA -0.181 4.170 4.350 0.003 0.000 0.191 11 E C 1.871 178.264 176.600 -0.346 0.000 0.985 11 E CA 0.763 56.956 56.400 -0.346 0.000 0.801 11 E CB 0.024 29.572 29.700 -0.253 0.000 0.750 11 E HN 0.322 nan 8.360 nan 0.000 0.452 12 I N 0.899 121.253 120.570 -0.360 0.000 2.202 12 I HA -0.238 3.934 4.170 0.003 0.000 0.242 12 I C 2.592 178.413 176.117 -0.493 0.000 1.091 12 I CA 1.017 62.110 61.300 -0.344 0.000 1.368 12 I CB -0.321 37.560 38.000 -0.198 0.000 1.058 12 I HN 0.166 nan 8.210 nan 0.000 0.410 13 A N 0.077 122.491 122.820 -0.677 0.000 1.948 13 A HA -0.322 4.000 4.320 0.003 0.000 0.220 13 A C 2.223 179.415 177.584 -0.653 0.000 1.177 13 A CA 2.199 53.684 52.037 -0.920 0.000 0.636 13 A CB -0.667 17.345 19.000 -1.646 0.000 0.815 13 A HN 0.444 nan 8.150 nan 0.000 0.449 14 Q N -0.170 119.307 119.800 -0.539 0.000 2.079 14 Q HA -0.024 4.318 4.340 0.003 0.000 0.200 14 Q C 1.845 177.669 176.000 -0.294 0.000 0.974 14 Q CA 1.593 57.181 55.803 -0.358 0.000 0.840 14 Q CB -0.479 28.081 28.738 -0.297 0.000 0.898 14 Q HN 0.655 nan 8.270 nan 0.000 0.430 15 L N -0.405 120.636 121.223 -0.303 0.000 2.083 15 L HA -0.154 4.188 4.340 0.003 0.000 0.209 15 L C 2.276 178.962 176.870 -0.307 0.000 1.083 15 L CA 0.966 55.654 54.840 -0.254 0.000 0.752 15 L CB -0.386 41.539 42.059 -0.223 0.000 0.899 15 L HN 0.286 nan 8.230 nan 0.000 0.433 16 I N -0.284 120.021 120.570 -0.442 0.000 2.163 16 I HA -0.317 3.855 4.170 0.003 0.000 0.240 16 I C 2.427 178.206 176.117 -0.564 0.000 1.081 16 I CA 1.493 62.391 61.300 -0.670 0.000 1.353 16 I CB -0.221 37.253 38.000 -0.876 0.000 1.054 16 I HN 0.139 nan 8.210 nan 0.000 0.407 17 I N 0.863 121.169 120.570 -0.440 0.000 2.194 17 I HA -0.355 3.817 4.170 0.003 0.000 0.246 17 I C 2.048 178.067 176.117 -0.162 0.000 1.093 17 I CA 1.485 62.601 61.300 -0.306 0.000 1.355 17 I CB -0.528 37.383 38.000 -0.148 0.000 1.046 17 I HN 0.265 nan 8.210 nan 0.000 0.413 18 D N 0.360 120.668 120.400 -0.153 0.000 2.190 18 D HA -0.205 4.437 4.640 0.003 0.000 0.200 18 D C 2.213 178.478 176.300 -0.058 0.000 0.992 18 D CA 1.492 55.439 54.000 -0.090 0.000 0.854 18 D CB -0.162 40.576 40.800 -0.103 0.000 0.936 18 D HN 0.388 nan 8.370 nan 0.000 0.462 19 M N -0.172 119.370 119.600 -0.096 0.000 2.388 19 M HA 0.062 4.543 4.480 0.003 0.000 0.265 19 M C 0.598 177.008 176.300 0.182 0.000 1.088 19 M CA 0.251 55.565 55.300 0.022 0.000 1.134 19 M CB 0.443 33.010 32.600 -0.055 0.000 1.384 19 M HN -0.153 nan 8.290 nan 0.000 0.447 20 I N 3.033 123.595 120.570 -0.013 0.000 2.517 20 I HA 0.015 4.187 4.170 0.003 0.000 0.285 20 I C -1.353 174.753 176.117 -0.019 0.000 1.106 20 I CA -1.093 60.129 61.300 -0.130 0.000 1.402 20 I CB 0.516 38.219 38.000 -0.495 0.000 1.399 20 I HN 0.000 nan 8.210 nan 0.000 0.535 21 P HA 0.070 nan 4.420 nan 0.000 0.262 21 P C -0.454 176.893 177.300 0.078 0.000 1.304 21 P CA 0.396 63.548 63.100 0.086 0.000 0.859 21 P CB 0.178 31.949 31.700 0.118 0.000 1.310 22 E N -1.695 118.546 120.200 0.069 0.000 2.449 22 E HA 0.308 4.660 4.350 0.003 0.000 0.278 22 E C -1.230 175.442 176.600 0.120 0.000 1.059 22 E CA -1.064 55.393 56.400 0.096 0.000 0.854 22 E CB 0.602 30.384 29.700 0.136 0.000 1.465 22 E HN -0.191 nan 8.360 nan 0.000 0.462 23 E N 1.341 121.592 120.200 0.085 0.000 2.360 23 E HA 0.128 4.480 4.350 0.003 0.000 0.269 23 E C -1.014 175.642 176.600 0.093 0.000 1.022 23 E CA -0.565 55.843 56.400 0.012 0.000 0.887 23 E CB 0.605 30.275 29.700 -0.050 0.000 0.990 23 E HN 0.443 nan 8.360 nan 0.000 0.426 24 W N 2.661 123.965 121.300 0.007 0.000 2.864 24 W HA 0.666 5.329 4.660 0.004 0.000 0.343 24 W C -0.897 175.638 176.519 0.026 0.000 1.109 24 W CA -0.823 56.545 57.345 0.038 0.000 1.192 24 W CB 0.966 30.417 29.460 -0.015 0.000 1.426 24 W HN 0.501 nan 8.180 nan 0.000 0.529 25 A N 0.332 123.273 122.820 0.201 0.000 2.035 25 A HA 0.185 4.507 4.320 0.003 0.000 0.208 25 A C 0.266 178.043 177.584 0.322 0.000 1.206 25 A CA 0.744 52.838 52.037 0.095 0.000 0.773 25 A CB 0.228 19.242 19.000 0.022 0.000 0.878 25 A HN 0.688 nan 8.150 nan 0.000 0.469 26 E N -1.022 119.403 120.200 0.375 0.000 2.375 26 E HA 0.531 4.883 4.350 0.003 0.000 0.280 26 E C -2.188 174.456 176.600 0.074 0.000 0.972 26 E CA -0.459 56.068 56.400 0.211 0.000 0.782 26 E CB 2.279 32.062 29.700 0.139 0.000 1.229 26 E HN -0.009 nan 8.360 nan 0.000 0.439 27 V N 3.126 122.893 119.914 -0.246 0.000 2.709 27 V HA 0.588 4.709 4.120 0.003 0.000 0.308 27 V C -0.732 175.291 176.094 -0.118 0.000 1.062 27 V CA -0.757 61.350 62.300 -0.321 0.000 0.901 27 V CB 2.007 33.057 31.823 -1.288 0.000 1.003 27 V HN 0.610 nan 8.190 nan 0.000 0.425 28 R N 3.407 124.095 120.500 0.313 0.000 2.534 28 R HA 0.658 5.000 4.340 0.003 0.000 0.301 28 R C -1.664 174.880 176.300 0.407 0.000 0.961 28 R CA -0.536 55.774 56.100 0.350 0.000 0.871 28 R CB 2.585 33.157 30.300 0.454 0.000 1.170 28 R HN 0.572 nan 8.270 nan 0.000 0.446 29 F N 2.929 122.968 119.950 0.149 0.000 2.540 29 F HA 0.433 4.962 4.527 0.003 0.000 0.317 29 F C -1.613 174.128 175.800 -0.100 0.000 1.104 29 F CA -1.549 56.490 58.000 0.066 0.000 0.913 29 F CB 1.441 40.522 39.000 0.135 0.000 1.170 29 F HN 0.484 nan 8.300 nan 0.000 0.450 30 Y N 4.382 124.007 120.300 -1.125 0.000 2.391 30 Y HA 0.796 5.347 4.550 0.002 0.000 0.341 30 Y C -1.577 173.347 175.900 -1.626 0.000 0.965 30 Y CA -0.749 56.581 58.100 -1.282 0.000 1.067 30 Y CB 1.585 39.198 38.460 -1.412 0.000 1.199 30 Y HN 0.894 nan 8.280 nan 0.000 0.450 31 A N 5.979 127.551 122.820 -2.080 0.000 2.455 31 A HA 0.653 4.974 4.320 0.003 0.000 0.300 31 A C -1.763 175.066 177.584 -1.260 0.000 1.040 31 A CA -0.710 50.394 52.037 -1.556 0.000 0.697 31 A CB 1.917 19.870 19.000 -1.744 0.000 1.265 31 A HN 0.735 nan 8.150 nan 0.000 0.407 32 Q N 1.373 120.801 119.800 -0.620 0.000 2.284 32 Q HA 0.573 4.915 4.340 0.003 0.000 0.269 32 Q C -1.639 174.329 176.000 -0.053 0.000 1.026 32 Q CA -0.283 55.334 55.803 -0.310 0.000 0.831 32 Q CB 1.926 30.521 28.738 -0.238 0.000 1.322 32 Q HN 0.847 nan 8.270 nan 0.000 0.419 33 E N 3.155 123.384 120.200 0.049 0.000 2.304 33 E HA 0.250 4.602 4.350 0.003 0.000 0.277 33 E C -1.553 174.982 176.600 -0.107 0.000 0.898 33 E CA -0.530 55.854 56.400 -0.027 0.000 0.764 33 E CB 1.333 30.993 29.700 -0.068 0.000 1.216 33 E HN 0.768 nan 8.360 nan 0.000 0.419 34 D N 1.583 121.939 120.400 -0.073 0.000 2.564 34 D HA 0.171 4.813 4.640 0.003 0.000 0.273 34 D C 0.947 177.141 176.300 -0.176 0.000 1.192 34 D CA -0.118 53.759 54.000 -0.205 0.000 1.080 34 D CB 0.295 41.021 40.800 -0.123 0.000 1.160 34 D HN 0.487 nan 8.370 nan 0.000 0.607 35 H N -0.727 118.340 119.070 -0.006 0.000 2.421 35 H HA -0.029 4.528 4.556 0.002 0.000 0.298 35 H C 0.330 175.659 175.328 0.002 0.000 1.087 35 H CA 1.235 57.272 56.048 -0.019 0.000 1.330 35 H CB -0.059 29.697 29.762 -0.010 0.000 1.388 35 H HN 0.460 nan 8.280 nan 0.000 0.526 36 D N -0.643 119.829 120.400 0.121 0.000 2.328 36 D HA 0.115 4.756 4.640 0.003 0.000 0.221 36 D C 1.520 177.891 176.300 0.117 0.000 1.072 36 D CA 0.730 54.795 54.000 0.107 0.000 0.850 36 D CB 0.397 41.257 40.800 0.100 0.000 0.922 36 D HN 0.537 nan 8.370 nan 0.000 0.516 37 G N 0.827 109.685 108.800 0.096 0.000 2.176 37 G HA2 -0.281 3.680 3.960 0.003 0.000 0.253 37 G HA3 -0.281 3.680 3.960 0.003 0.000 0.253 37 G C -0.039 174.945 174.900 0.139 0.000 0.979 37 G CA -0.132 45.020 45.100 0.087 0.000 0.641 37 G HN 0.303 nan 8.290 nan 0.000 0.530 38 W N 2.104 123.411 121.300 0.011 0.000 2.303 38 W HA 0.623 5.285 4.660 0.004 0.000 0.318 38 W C 0.519 177.059 176.519 0.036 0.000 1.362 38 W CA 0.159 57.523 57.345 0.032 0.000 1.234 38 W CB 0.554 30.029 29.460 0.026 0.000 1.248 38 W HN 0.148 nan 8.180 nan 0.000 0.546 39 K N 6.734 126.821 120.400 -0.522 0.000 2.371 39 K HA 0.617 4.939 4.320 0.003 0.000 0.251 39 K C -1.483 174.828 176.600 -0.482 0.000 0.934 39 K CA -0.633 55.460 56.287 -0.324 0.000 0.798 39 K CB 1.142 33.575 32.500 -0.111 0.000 1.204 39 K HN 0.531 nan 8.250 nan 0.000 0.427 40 I N 4.937 125.379 120.570 -0.214 0.000 2.533 40 I HA 0.504 4.676 4.170 0.003 0.000 0.290 40 I C -1.169 174.949 176.117 0.002 0.000 1.056 40 I CA -1.005 60.231 61.300 -0.107 0.000 1.057 40 I CB 1.616 39.627 38.000 0.018 0.000 1.240 40 I HN 0.649 nan 8.210 nan 0.000 0.423 41 F N 5.679 125.526 119.950 -0.172 0.000 2.650 41 F HA 0.826 5.354 4.527 0.002 0.000 0.310 41 F C -1.803 173.935 175.800 -0.103 0.000 1.112 41 F CA -1.026 56.764 58.000 -0.350 0.000 0.986 41 F CB 1.490 40.327 39.000 -0.272 0.000 1.285 41 F HN 0.326 nan 8.300 nan 0.000 0.440 42 F N 1.200 121.156 119.950 0.010 0.000 2.770 42 F HA 0.835 5.364 4.527 0.003 0.000 0.313 42 F C -2.041 173.893 175.800 0.223 0.000 1.154 42 F CA -2.195 55.787 58.000 -0.030 0.000 0.923 42 F CB 1.109 39.986 39.000 -0.206 0.000 1.301 42 F HN 0.721 nan 8.300 nan 0.000 0.449 43 F N -0.679 119.571 119.950 0.501 0.000 2.603 43 F HA 0.890 5.418 4.527 0.003 0.000 0.317 43 F C -1.454 174.639 175.800 0.488 0.000 1.066 43 F CA -1.098 57.173 58.000 0.452 0.000 0.941 43 F CB 1.589 40.814 39.000 0.376 0.000 1.291 43 F HN 0.593 nan 8.300 nan 0.000 0.472 44 H N 0.264 119.627 119.070 0.488 0.000 2.679 44 H HA 0.597 5.154 4.556 0.003 0.000 0.367 44 H C -1.453 174.342 175.328 0.778 0.000 1.162 44 H CA -1.064 55.296 56.048 0.521 0.000 1.181 44 H CB 1.872 31.928 29.762 0.490 0.000 1.693 44 H HN 0.763 nan 8.280 nan 0.000 0.538 45 Y N 0.079 120.762 120.300 0.638 0.000 2.492 45 Y HA 0.497 5.049 4.550 0.003 0.000 0.346 45 Y C -1.661 174.190 175.900 -0.081 0.000 0.997 45 Y CA -1.550 56.736 58.100 0.310 0.000 1.025 45 Y CB 0.935 39.492 38.460 0.162 0.000 1.263 45 Y HN 0.479 nan 8.280 nan 0.000 0.454 46 L N 3.759 124.662 121.223 -0.533 0.000 2.295 46 L HA 0.412 4.754 4.340 0.003 0.000 0.288 46 L C 0.308 177.082 176.870 -0.159 0.000 1.079 46 L CA 0.249 54.540 54.840 -0.916 0.000 0.830 46 L CB 0.409 41.698 42.059 -1.283 0.000 1.200 46 L HN 0.813 nan 8.230 nan 0.000 0.438 47 S N 3.697 119.325 115.700 -0.120 0.000 2.546 47 S HA 0.273 4.745 4.470 0.003 0.000 0.290 47 S C 1.475 176.082 174.600 0.012 0.000 1.290 47 S CA 0.167 58.432 58.200 0.109 0.000 1.069 47 S CB 0.752 63.979 63.200 0.045 0.000 0.846 47 S HN 0.894 nan 8.310 nan 0.000 0.495 48 A N 4.331 127.181 122.820 0.050 0.000 1.929 48 A HA -0.008 4.313 4.320 0.003 0.000 0.216 48 A C 2.386 179.963 177.584 -0.012 0.000 1.176 48 A CA 1.657 53.689 52.037 -0.010 0.000 0.628 48 A CB -0.964 18.014 19.000 -0.038 0.000 0.816 48 A HN 1.091 nan 8.150 nan 0.000 0.444 49 S N -0.178 115.527 115.700 0.007 0.000 2.406 49 S HA -0.093 4.379 4.470 0.003 0.000 0.224 49 S C 2.015 176.612 174.600 -0.005 0.000 1.030 49 S CA 1.461 59.663 58.200 0.003 0.000 0.958 49 S CB -0.597 62.612 63.200 0.015 0.000 0.811 49 S HN 0.859 nan 8.310 nan 0.000 0.489 50 S N 0.457 116.152 115.700 -0.009 0.000 2.503 50 S HA 0.121 4.593 4.470 0.003 0.000 0.217 50 S C 0.659 175.232 174.600 -0.044 0.000 0.999 50 S CA 0.821 59.008 58.200 -0.022 0.000 0.914 50 S CB -0.479 62.708 63.200 -0.022 0.000 0.782 50 S HN 0.419 nan 8.310 nan 0.000 0.520 51 D N 0.974 121.333 120.400 -0.068 0.000 3.012 51 D HA -0.160 4.482 4.640 0.003 0.000 0.222 51 D C -0.595 175.621 176.300 -0.141 0.000 1.167 51 D CA 1.138 55.077 54.000 -0.101 0.000 0.854 51 D CB -1.544 39.225 40.800 -0.051 0.000 1.107 51 D HN 0.800 nan 8.370 nan 0.000 0.421 52 E N -0.891 119.214 120.200 -0.158 0.000 2.212 52 E HA 0.493 4.845 4.350 0.003 0.000 0.270 52 E C -0.265 176.167 176.600 -0.281 0.000 0.956 52 E CA -0.918 55.394 56.400 -0.146 0.000 0.825 52 E CB 0.673 30.330 29.700 -0.071 0.000 1.167 52 E HN 0.130 nan 8.360 nan 0.000 0.400 53 W N 1.224 122.386 121.300 -0.230 0.000 2.218 53 W HA 0.230 4.892 4.660 0.003 0.000 0.326 53 W C -0.064 176.274 176.519 -0.301 0.000 1.276 53 W CA 0.089 57.258 57.345 -0.293 0.000 1.210 53 W CB 1.084 30.266 29.460 -0.463 0.000 1.143 53 W HN 0.220 nan 8.180 nan 0.000 0.563 54 T N 3.655 118.063 114.554 -0.242 0.000 2.886 54 T HA 0.316 4.667 4.350 0.003 0.000 0.292 54 T C -0.453 174.022 174.700 -0.375 0.000 1.012 54 T CA -1.167 60.699 62.100 -0.390 0.000 0.982 54 T CB 1.242 69.695 68.868 -0.692 0.000 1.018 54 T HN 0.138 nan 8.240 nan 0.000 0.451 55 K N 2.174 122.346 120.400 -0.381 0.000 2.218 55 K HA 0.157 4.478 4.320 0.003 0.000 0.276 55 K C 0.919 177.317 176.600 -0.336 0.000 1.022 55 K CA -0.636 55.283 56.287 -0.614 0.000 0.946 55 K CB 0.846 33.026 32.500 -0.533 0.000 1.000 55 K HN 0.676 nan 8.250 nan 0.000 0.468 56 D N 3.074 123.181 120.400 -0.488 0.000 2.149 56 D HA -0.256 4.385 4.640 0.003 0.000 0.194 56 D C 1.506 177.709 176.300 -0.162 0.000 1.001 56 D CA 1.733 55.431 54.000 -0.502 0.000 0.849 56 D CB -0.586 39.492 40.800 -1.203 0.000 0.939 56 D HN 0.705 nan 8.370 nan 0.000 0.449 57 I N -2.260 118.195 120.570 -0.192 0.000 2.756 57 I HA -0.086 4.086 4.170 0.003 0.000 0.262 57 I C 0.829 176.866 176.117 -0.133 0.000 1.225 57 I CA 1.306 62.526 61.300 -0.134 0.000 1.472 57 I CB -0.284 37.644 38.000 -0.121 0.000 1.094 57 I HN -0.265 nan 8.210 nan 0.000 0.454 58 D N 1.531 121.859 120.400 -0.120 0.000 2.333 58 D HA 0.112 4.753 4.640 0.003 0.000 0.208 58 D C 2.290 178.550 176.300 -0.066 0.000 0.984 58 D CA 0.682 54.629 54.000 -0.087 0.000 0.873 58 D CB 0.149 40.902 40.800 -0.077 0.000 0.935 58 D HN 0.462 nan 8.370 nan 0.000 0.521 59 I N 1.856 122.402 120.570 -0.041 0.000 2.248 59 I HA -0.322 3.850 4.170 0.003 0.000 0.248 59 I C 2.600 178.615 176.117 -0.170 0.000 1.107 59 I CA 1.211 62.501 61.300 -0.017 0.000 1.373 59 I CB -0.237 37.831 38.000 0.114 0.000 1.055 59 I HN 0.045 nan 8.210 nan 0.000 0.418 60 R N 0.733 121.044 120.500 -0.314 0.000 2.152 60 R HA -0.187 4.155 4.340 0.003 0.000 0.232 60 R C 1.378 177.579 176.300 -0.165 0.000 1.117 60 R CA 1.767 57.672 56.100 -0.325 0.000 0.981 60 R CB -0.645 29.445 30.300 -0.350 0.000 0.870 60 R HN 0.291 nan 8.270 nan 0.000 0.451 61 D N 1.036 121.367 120.400 -0.114 0.000 2.178 61 D HA -0.098 4.544 4.640 0.003 0.000 0.201 61 D C 1.763 178.036 176.300 -0.044 0.000 0.980 61 D CA 1.781 55.741 54.000 -0.068 0.000 0.842 61 D CB 0.316 41.085 40.800 -0.051 0.000 0.948 61 D HN 0.387 nan 8.370 nan 0.000 0.472 62 V N -1.566 118.328 119.914 -0.033 0.000 3.477 62 V HA 0.314 4.436 4.120 0.003 0.000 0.297 62 V C 0.791 176.886 176.094 0.002 0.000 1.433 62 V CA -0.607 61.691 62.300 -0.004 0.000 1.052 62 V CB -0.106 31.732 31.823 0.025 0.000 0.895 62 V HN -0.058 nan 8.190 nan 0.000 0.438 63 I N 1.727 122.282 120.570 -0.026 0.000 2.815 63 I HA 0.147 4.319 4.170 0.003 0.000 0.291 63 I C 1.422 177.544 176.117 0.009 0.000 1.209 63 I CA 0.255 61.550 61.300 -0.009 0.000 1.431 63 I CB 0.862 38.821 38.000 -0.068 0.000 1.351 63 I HN 0.109 nan 8.210 nan 0.000 0.585 64 K N 5.823 126.243 120.400 0.033 0.000 2.214 64 K HA 0.104 4.426 4.320 0.003 0.000 0.201 64 K C 0.267 176.888 176.600 0.035 0.000 1.049 64 K CA 0.580 56.885 56.287 0.031 0.000 0.978 64 K CB -0.086 32.435 32.500 0.035 0.000 0.842 64 K HN 0.619 nan 8.250 nan 0.000 0.474 65 V N 1.819 121.764 119.914 0.053 0.000 3.185 65 V HA 0.210 4.332 4.120 0.003 0.000 0.305 65 V C -2.310 173.818 176.094 0.055 0.000 1.090 65 V CA -1.709 60.627 62.300 0.059 0.000 1.107 65 V CB -0.164 31.708 31.823 0.082 0.000 1.061 65 V HN 0.029 nan 8.190 nan 0.000 0.480 66 P HA 0.137 nan 4.420 nan 0.000 0.269 66 P C 0.485 177.828 177.300 0.071 0.000 1.215 66 P CA -0.067 63.061 63.100 0.046 0.000 0.780 66 P CB 0.534 32.258 31.700 0.040 0.000 0.898 67 Q N 0.974 120.802 119.800 0.048 0.000 2.135 67 Q HA -0.178 4.164 4.340 0.003 0.000 0.204 67 Q C 1.235 177.309 176.000 0.123 0.000 0.981 67 Q CA 1.631 57.470 55.803 0.060 0.000 0.856 67 Q CB -0.309 28.432 28.738 0.005 0.000 0.902 67 Q HN 0.541 nan 8.270 nan 0.000 0.425 68 D N 0.744 121.196 120.400 0.087 0.000 2.178 68 D HA -0.142 4.500 4.640 0.003 0.000 0.201 68 D C 1.651 178.018 176.300 0.112 0.000 0.980 68 D CA 0.896 54.950 54.000 0.090 0.000 0.842 68 D CB 0.029 40.864 40.800 0.058 0.000 0.948 68 D HN 0.412 nan 8.370 nan 0.000 0.472 69 E N -0.244 120.027 120.200 0.118 0.000 2.072 69 E HA -0.140 4.211 4.350 0.003 0.000 0.191 69 E C 1.927 178.621 176.600 0.156 0.000 0.985 69 E CA 0.377 56.846 56.400 0.114 0.000 0.801 69 E CB -0.161 29.597 29.700 0.096 0.000 0.750 69 E HN 0.256 nan 8.360 nan 0.000 0.452 70 F N 1.235 121.221 119.950 0.061 0.000 2.075 70 F HA -0.223 4.306 4.527 0.003 0.000 0.297 70 F C 2.214 178.091 175.800 0.129 0.000 1.113 70 F CA 1.207 59.262 58.000 0.091 0.000 1.218 70 F CB 0.036 39.081 39.000 0.074 0.000 0.984 70 F HN -0.056 nan 8.300 nan 0.000 0.472 71 M N 0.337 120.142 119.600 0.342 0.000 2.267 71 M HA -0.213 4.269 4.480 0.003 0.000 0.263 71 M C 2.096 178.507 176.300 0.185 0.000 1.063 71 M CA 1.439 56.882 55.300 0.238 0.000 1.090 71 M CB -1.549 31.142 32.600 0.152 0.000 1.392 71 M HN 0.381 nan 8.290 nan 0.000 0.422 72 E N 0.359 120.632 120.200 0.123 0.000 2.072 72 E HA -0.188 4.164 4.350 0.003 0.000 0.191 72 E C 1.874 178.513 176.600 0.064 0.000 0.985 72 E CA 1.006 57.457 56.400 0.085 0.000 0.801 72 E CB 0.271 30.003 29.700 0.054 0.000 0.750 72 E HN 0.257 nan 8.360 nan 0.000 0.452 73 K N 0.018 120.424 120.400 0.010 0.000 2.097 73 K HA -0.174 4.148 4.320 0.003 0.000 0.205 73 K C 2.044 178.640 176.600 -0.006 0.000 1.050 73 K CA 1.061 57.320 56.287 -0.047 0.000 0.938 73 K CB -0.702 31.711 32.500 -0.146 0.000 0.718 73 K HN 0.319 nan 8.250 nan 0.000 0.442 74 Y N 2.966 123.205 120.300 -0.103 0.000 2.128 74 Y HA -0.289 4.263 4.550 0.002 0.000 0.284 74 Y C 1.902 177.894 175.900 0.153 0.000 1.154 74 Y CA 1.755 59.892 58.100 0.062 0.000 1.149 74 Y CB -0.190 38.328 38.460 0.097 0.000 0.976 74 Y HN 0.132 nan 8.280 nan 0.000 0.505 75 N N 0.564 119.458 118.700 0.324 0.000 2.069 75 N HA -0.186 4.556 4.740 0.003 0.000 0.191 75 N C 1.683 177.264 175.510 0.119 0.000 1.031 75 N CA 1.921 55.108 53.050 0.229 0.000 0.852 75 N CB -0.481 38.126 38.487 0.200 0.000 1.018 75 N HN 0.581 nan 8.380 nan 0.000 0.423 76 E N 0.217 120.464 120.200 0.079 0.000 2.110 76 E HA -0.144 4.208 4.350 0.003 0.000 0.193 76 E C 1.851 178.477 176.600 0.044 0.000 0.988 76 E CA 0.469 56.913 56.400 0.074 0.000 0.804 76 E CB -0.086 29.627 29.700 0.022 0.000 0.745 76 E HN 0.140 nan 8.360 nan 0.000 0.458 77 L N 0.607 121.791 121.223 -0.065 0.000 2.056 77 L HA -0.116 4.226 4.340 0.003 0.000 0.207 77 L C 2.354 179.020 176.870 -0.340 0.000 1.078 77 L CA 1.732 56.463 54.840 -0.182 0.000 0.749 77 L CB -0.626 41.313 42.059 -0.199 0.000 0.901 77 L HN -0.052 nan 8.230 nan 0.000 0.433 78 S N -1.183 114.249 115.700 -0.446 0.000 2.368 78 S HA -0.251 4.221 4.470 0.003 0.000 0.225 78 S C 2.063 176.554 174.600 -0.182 0.000 1.030 78 S CA 1.507 59.382 58.200 -0.542 0.000 0.999 78 S CB -0.707 62.347 63.200 -0.245 0.000 0.844 78 S HN 0.542 nan 8.310 nan 0.000 0.459 79 F N 1.729 121.610 119.950 -0.116 0.000 2.069 79 F HA -0.135 4.393 4.527 0.002 0.000 0.298 79 F C 2.735 178.537 175.800 0.003 0.000 1.113 79 F CA 1.677 59.656 58.000 -0.035 0.000 1.214 79 F CB -1.246 37.751 39.000 -0.006 0.000 0.978 79 F HN 0.412 nan 8.300 nan 0.000 0.474 80 C N 0.924 120.173 119.300 -0.085 0.000 2.403 80 C HA -0.210 4.252 4.460 0.003 0.000 0.277 80 C C 2.801 177.779 174.990 -0.021 0.000 1.248 80 C CA 1.505 60.477 59.018 -0.076 0.000 1.762 80 C CB -1.540 26.223 27.740 0.039 0.000 2.014 80 C HN 0.598 nan 8.230 nan 0.000 0.486 81 I N 0.556 121.124 120.570 -0.003 0.000 2.179 81 I HA -0.174 3.998 4.170 0.003 0.000 0.242 81 I C 2.665 178.872 176.117 0.150 0.000 1.088 81 I CA 2.006 63.426 61.300 0.201 0.000 1.357 81 I CB -0.468 37.542 38.000 0.016 0.000 1.051 81 I HN 0.295 nan 8.210 nan 0.000 0.409 82 S N -0.028 115.607 115.700 -0.109 0.000 2.383 82 S HA -0.213 4.258 4.470 0.003 0.000 0.227 82 S C 1.632 176.083 174.600 -0.250 0.000 1.026 82 S CA 1.553 59.642 58.200 -0.184 0.000 0.981 82 S CB -0.317 62.775 63.200 -0.181 0.000 0.818 82 S HN 0.468 nan 8.310 nan 0.000 0.472 83 D N 0.678 120.831 120.400 -0.411 0.000 2.117 83 D HA -0.094 4.548 4.640 0.003 0.000 0.198 83 D C 1.665 177.940 176.300 -0.042 0.000 0.982 83 D CA 0.706 54.509 54.000 -0.329 0.000 0.828 83 D CB -0.195 40.235 40.800 -0.616 0.000 0.967 83 D HN 0.253 nan 8.370 nan 0.000 0.464 84 F N 1.664 121.491 119.950 -0.204 0.000 2.102 84 F HA -0.041 4.489 4.527 0.004 0.000 0.298 84 F C 2.265 177.937 175.800 -0.212 0.000 1.105 84 F CA 1.417 59.168 58.000 -0.414 0.000 1.239 84 F CB -0.681 38.070 39.000 -0.415 0.000 0.991 84 F HN -0.136 nan 8.300 nan 0.000 0.474 85 R N 0.631 120.940 120.500 -0.319 0.000 2.083 85 R HA -0.187 4.155 4.340 0.003 0.000 0.237 85 R C 2.375 178.380 176.300 -0.493 0.000 1.137 85 R CA 1.891 57.473 56.100 -0.863 0.000 0.951 85 R CB -0.223 29.392 30.300 -1.143 0.000 0.851 85 R HN 0.285 nan 8.270 nan 0.000 0.434 86 K N -0.113 120.129 120.400 -0.264 0.000 2.057 86 K HA -0.180 4.142 4.320 0.003 0.000 0.207 86 K C 1.804 178.370 176.600 -0.058 0.000 1.049 86 K CA 1.665 57.868 56.287 -0.139 0.000 0.931 86 K CB -0.242 32.214 32.500 -0.074 0.000 0.714 86 K HN 0.197 nan 8.250 nan 0.000 0.440 87 D N 0.156 120.556 120.400 -0.001 0.000 2.117 87 D HA -0.189 4.453 4.640 0.003 0.000 0.198 87 D C 1.793 178.141 176.300 0.080 0.000 0.982 87 D CA 1.031 55.082 54.000 0.086 0.000 0.828 87 D CB -0.153 40.778 40.800 0.218 0.000 0.967 87 D HN 0.215 nan 8.370 nan 0.000 0.464 88 Y N 0.467 120.683 120.300 -0.139 0.000 2.207 88 Y HA -0.180 4.371 4.550 0.003 0.000 0.287 88 Y C 2.172 178.007 175.900 -0.109 0.000 1.156 88 Y CA 1.982 59.974 58.100 -0.180 0.000 1.182 88 Y CB -0.192 37.996 38.460 -0.454 0.000 0.979 88 Y HN 0.052 nan 8.280 nan 0.000 0.521 89 A N -0.004 122.864 122.820 0.079 0.000 1.929 89 A HA -0.117 4.205 4.320 0.003 0.000 0.216 89 A C 2.071 179.674 177.584 0.033 0.000 1.176 89 A CA 1.465 53.546 52.037 0.074 0.000 0.628 89 A CB -0.482 18.505 19.000 -0.021 0.000 0.816 89 A HN 0.500 nan 8.150 nan 0.000 0.444 90 E N 0.113 120.320 120.200 0.011 0.000 2.077 90 E HA -0.158 4.194 4.350 0.003 0.000 0.193 90 E C 2.349 178.949 176.600 0.000 0.000 0.989 90 E CA 1.270 57.673 56.400 0.005 0.000 0.800 90 E CB -0.404 29.305 29.700 0.015 0.000 0.746 90 E HN 0.575 nan 8.360 nan 0.000 0.452 91 A N 0.772 123.593 122.820 0.002 0.000 1.840 91 A HA -0.127 4.195 4.320 0.003 0.000 0.214 91 A C 2.011 179.583 177.584 -0.020 0.000 1.198 91 A CA 1.025 53.054 52.037 -0.013 0.000 0.608 91 A CB -0.791 18.199 19.000 -0.018 0.000 0.839 91 A HN 0.254 nan 8.150 nan 0.000 0.443 92 F N -0.021 119.783 119.950 -0.244 0.000 2.325 92 F HA 0.237 4.765 4.527 0.002 0.000 0.299 92 F C 1.849 177.573 175.800 -0.128 0.000 1.090 92 F CA 1.473 59.320 58.000 -0.255 0.000 1.392 92 F CB 0.114 38.830 39.000 -0.474 0.000 1.053 92 F HN 0.441 nan 8.300 nan 0.000 0.521 93 G N 0.031 108.805 108.800 -0.045 0.000 2.279 93 G HA2 -0.246 3.716 3.960 0.003 0.000 0.223 93 G HA3 -0.246 3.716 3.960 0.003 0.000 0.223 93 G C 0.137 175.027 174.900 -0.017 0.000 1.015 93 G CA 0.148 45.188 45.100 -0.099 0.000 0.621 93 G HN 0.605 nan 8.290 nan 0.000 0.506 94 E N 0.767 121.051 120.200 0.141 0.000 2.367 94 E HA 0.696 5.047 4.350 0.003 0.000 0.273 94 E C -3.187 173.645 176.600 0.388 0.000 0.903 94 E CA -2.428 54.107 56.400 0.225 0.000 0.764 94 E CB 3.097 32.914 29.700 0.194 0.000 1.252 94 E HN 0.172 nan 8.360 nan 0.000 0.446 95 P HA 0.033 nan 4.420 nan 0.000 0.277 95 P C -0.127 177.193 177.300 0.033 0.000 1.240 95 P CA -0.511 62.555 63.100 -0.057 0.000 0.798 95 P CB 0.376 31.936 31.700 -0.234 0.000 0.979 96 W N 2.603 123.719 121.300 -0.308 0.000 2.112 96 W HA 0.155 4.818 4.660 0.005 0.000 0.349 96 W C 0.423 176.769 176.519 -0.288 0.000 1.289 96 W CA -0.614 56.431 57.345 -0.500 0.000 1.256 96 W CB -0.411 28.585 29.460 -0.775 0.000 1.148 96 W HN 0.210 nan 8.180 nan 0.000 0.590 97 M N 1.552 121.211 119.600 0.097 0.000 2.545 97 M HA 0.010 4.492 4.480 0.003 0.000 0.264 97 M C 0.560 176.957 176.300 0.161 0.000 1.155 97 M CA 0.819 56.145 55.300 0.043 0.000 1.162 97 M CB -0.725 31.861 32.600 -0.023 0.000 1.330 97 M HN 0.549 nan 8.290 nan 0.000 0.479 98 S N -0.080 115.724 115.700 0.173 0.000 2.625 98 S HA 0.747 5.219 4.470 0.003 0.000 0.271 98 S C -0.991 173.528 174.600 -0.134 0.000 1.161 98 S CA -0.953 57.189 58.200 -0.098 0.000 0.820 98 S CB 2.048 65.058 63.200 -0.317 0.000 1.137 98 S HN 0.224 nan 8.310 nan 0.000 0.470 99 F N -0.855 118.721 119.950 -0.624 0.000 2.643 99 F HA 0.816 5.344 4.527 0.003 0.000 0.314 99 F C -1.200 174.355 175.800 -0.408 0.000 1.096 99 F CA -0.929 56.755 58.000 -0.527 0.000 0.953 99 F CB 1.415 39.869 39.000 -0.910 0.000 1.345 99 F HN 0.675 nan 8.300 nan 0.000 0.468 100 Q N 2.913 122.758 119.800 0.075 0.000 2.356 100 Q HA 0.572 4.914 4.340 0.003 0.000 0.270 100 Q C -1.460 174.688 176.000 0.246 0.000 1.058 100 Q CA -1.045 54.838 55.803 0.133 0.000 0.802 100 Q CB 3.101 32.047 28.738 0.347 0.000 1.303 100 Q HN 0.895 nan 8.270 nan 0.000 0.444 101 M N 1.499 121.285 119.600 0.310 0.000 2.326 101 M HA 0.507 4.989 4.480 0.003 0.000 0.292 101 M C -1.654 174.877 176.300 0.385 0.000 1.081 101 M CA -0.215 55.336 55.300 0.419 0.000 0.919 101 M CB 2.317 35.310 32.600 0.655 0.000 1.634 101 M HN 0.511 nan 8.290 nan 0.000 0.451 102 T N 5.510 120.261 114.554 0.327 0.000 2.841 102 T HA 0.799 5.150 4.350 0.003 0.000 0.283 102 T C -1.200 173.647 174.700 0.246 0.000 1.000 102 T CA -0.335 61.872 62.100 0.179 0.000 0.977 102 T CB 1.033 69.969 68.868 0.114 0.000 0.979 102 T HN 0.559 nan 8.240 nan 0.000 0.446 103 F N 0.263 120.231 119.950 0.030 0.000 2.626 103 F HA 0.833 5.362 4.527 0.003 0.000 0.311 103 F C -1.763 174.058 175.800 0.034 0.000 1.088 103 F CA -1.662 56.414 58.000 0.128 0.000 0.949 103 F CB 1.081 40.297 39.000 0.361 0.000 1.322 103 F HN 0.451 nan 8.300 nan 0.000 0.461 104 Y N 0.303 120.987 120.300 0.641 0.000 2.562 104 Y HA 0.630 5.182 4.550 0.003 0.000 0.343 104 Y C 1.189 177.421 175.900 0.554 0.000 1.025 104 Y CA -0.921 57.495 58.100 0.526 0.000 1.082 104 Y CB 1.976 40.626 38.460 0.317 0.000 1.264 104 Y HN 0.898 nan 8.280 nan 0.000 0.478 105 A N 0.466 123.530 122.820 0.407 0.000 1.958 105 A HA -0.265 4.057 4.320 0.003 0.000 0.221 105 A C 2.152 179.802 177.584 0.110 0.000 1.178 105 A CA 2.600 54.614 52.037 -0.037 0.000 0.642 105 A CB -1.228 17.662 19.000 -0.183 0.000 0.816 105 A HN 0.810 nan 8.150 nan 0.000 0.453 106 S N -2.051 113.775 115.700 0.209 0.000 2.474 106 S HA 0.282 4.754 4.470 0.003 0.000 0.235 106 S C 1.599 176.324 174.600 0.208 0.000 0.997 106 S CA 1.298 59.593 58.200 0.158 0.000 0.949 106 S CB -0.465 62.803 63.200 0.112 0.000 0.766 106 S HN 2.049 nan 8.310 nan 0.000 0.517 107 G N 0.972 109.976 108.800 0.339 0.000 2.176 107 G HA2 -0.271 3.691 3.960 0.003 0.000 0.232 107 G HA3 -0.271 3.691 3.960 0.003 0.000 0.232 107 G C -0.026 175.121 174.900 0.411 0.000 0.986 107 G CA 0.160 45.480 45.100 0.367 0.000 0.643 107 G HN 0.742 nan 8.290 nan 0.000 0.522 108 K N 0.471 121.103 120.400 0.386 0.000 2.401 108 K HA 0.532 4.854 4.320 0.003 0.000 0.278 108 K C 0.155 177.092 176.600 0.561 0.000 1.018 108 K CA -0.027 56.463 56.287 0.338 0.000 0.981 108 K CB 0.034 32.624 32.500 0.150 0.000 0.933 108 K HN 0.658 nan 8.250 nan 0.000 0.477 109 F N 1.400 121.425 119.950 0.126 0.000 2.643 109 F HA 0.517 5.045 4.527 0.003 0.000 0.314 109 F C -1.435 174.375 175.800 0.018 0.000 1.096 109 F CA -1.093 56.932 58.000 0.042 0.000 0.953 109 F CB 1.346 40.023 39.000 -0.537 0.000 1.345 109 F HN 0.578 nan 8.300 nan 0.000 0.468 110 N N 1.813 120.563 118.700 0.084 0.000 2.331 110 N HA 0.604 5.346 4.740 0.003 0.000 0.280 110 N C -2.134 173.466 175.510 0.151 0.000 1.155 110 N CA -0.662 52.367 53.050 -0.036 0.000 0.822 110 N CB 3.266 41.739 38.487 -0.025 0.000 1.619 110 N HN 0.932 nan 8.380 nan 0.000 0.476 111 I N 0.480 121.081 120.570 0.051 0.000 2.499 111 I HA 0.359 4.531 4.170 0.003 0.000 0.288 111 I C -1.722 174.183 176.117 -0.353 0.000 1.048 111 I CA -0.433 60.811 61.300 -0.093 0.000 1.062 111 I CB 1.821 39.747 38.000 -0.122 0.000 1.238 111 I HN 0.583 nan 8.210 nan 0.000 0.426 112 D N 6.626 126.774 120.400 -0.419 0.000 2.481 112 D HA 0.502 5.144 4.640 0.003 0.000 0.244 112 D C -1.375 174.402 176.300 -0.871 0.000 1.057 112 D CA -0.035 53.636 54.000 -0.549 0.000 0.848 112 D CB 1.806 42.420 40.800 -0.310 0.000 1.388 112 D HN 0.165 nan 8.370 nan 0.000 0.475 113 F N 1.356 120.985 119.950 -0.534 0.000 2.458 113 F HA 0.574 5.103 4.527 0.003 0.000 0.330 113 F C -0.428 174.846 175.800 -0.877 0.000 1.082 113 F CA -0.646 56.992 58.000 -0.605 0.000 0.995 113 F CB 0.909 39.615 39.000 -0.490 0.000 1.170 113 F HN 0.263 nan 8.300 nan 0.000 0.478 114 Y N -0.058 120.083 120.300 -0.265 0.000 2.576 114 Y HA 0.438 4.989 4.550 0.003 0.000 0.346 114 Y C -0.807 174.804 175.900 -0.481 0.000 1.018 114 Y CA -1.082 56.896 58.100 -0.204 0.000 1.050 114 Y CB 1.458 39.974 38.460 0.094 0.000 1.280 114 Y HN 0.476 nan 8.280 nan 0.000 0.474 115 Y N -0.705 119.800 120.300 0.342 0.000 2.719 115 Y HA 0.318 4.869 4.550 0.002 0.000 0.251 115 Y C -0.631 175.373 175.900 0.173 0.000 1.159 115 Y CA -0.964 57.272 58.100 0.227 0.000 1.166 115 Y CB 0.527 39.120 38.460 0.220 0.000 1.219 115 Y HN 0.478 nan 8.280 nan 0.000 0.551 116 D N 0.966 121.510 120.400 0.241 0.000 2.229 116 D HA 0.272 4.914 4.640 0.003 0.000 0.249 116 D C -0.289 175.990 176.300 -0.036 0.000 1.027 116 D CA -0.530 53.571 54.000 0.168 0.000 0.923 116 D CB 1.265 42.266 40.800 0.334 0.000 1.174 116 D HN 0.045 nan 8.370 nan 0.000 0.443 117 K N 1.113 121.516 120.400 0.005 0.000 2.249 117 K HA 0.221 4.543 4.320 0.003 0.000 0.280 117 K C -0.025 176.506 176.600 -0.115 0.000 1.033 117 K CA -0.564 55.684 56.287 -0.065 0.000 0.946 117 K CB 0.643 33.139 32.500 -0.005 0.000 1.005 117 K HN 0.185 nan 8.250 nan 0.000 0.469 118 N N 3.413 121.990 118.700 -0.206 0.000 2.437 118 N HA 0.172 4.913 4.740 0.003 0.000 0.259 118 N C -1.899 173.547 175.510 -0.106 0.000 0.983 118 N CA -2.150 50.828 53.050 -0.122 0.000 0.937 118 N CB 1.061 39.463 38.487 -0.142 0.000 1.122 118 N HN 0.312 nan 8.380 nan 0.000 0.499 119 P HA 0.113 nan 4.420 nan 0.000 0.245 119 P C -0.638 176.413 177.300 -0.415 0.000 1.212 119 P CA 0.301 63.145 63.100 -0.426 0.000 0.774 119 P CB 0.049 31.401 31.700 -0.579 0.000 0.999 120 F N 1.715 121.707 119.950 0.070 0.000 2.432 120 F HA 0.283 4.813 4.527 0.004 0.000 0.329 120 F C 1.247 177.133 175.800 0.142 0.000 1.076 120 F CA -1.439 56.594 58.000 0.055 0.000 1.018 120 F CB 0.240 39.233 39.000 -0.012 0.000 1.201 120 F HN -0.191 nan 8.300 nan 0.000 0.489 121 D N -0.668 119.941 120.400 0.349 0.000 2.447 121 D HA 0.123 4.765 4.640 0.003 0.000 0.265 121 D C 0.927 177.444 176.300 0.361 0.000 1.250 121 D CA -0.327 53.909 54.000 0.393 0.000 1.046 121 D CB -0.209 40.774 40.800 0.306 0.000 1.095 121 D HN 0.479 nan 8.370 nan 0.000 0.555 122 T N -0.833 113.938 114.554 0.361 0.000 2.674 122 T HA -0.123 4.229 4.350 0.003 0.000 0.265 122 T C 1.423 176.209 174.700 0.143 0.000 1.039 122 T CA 1.182 63.417 62.100 0.226 0.000 1.150 122 T CB -0.601 68.362 68.868 0.158 0.000 0.864 122 T HN 0.413 nan 8.240 nan 0.000 0.427 123 F N 1.903 121.840 119.950 -0.022 0.000 2.095 123 F HA -0.039 4.489 4.527 0.002 0.000 0.298 123 F C 1.959 177.640 175.800 -0.197 0.000 1.104 123 F CA 0.802 58.717 58.000 -0.143 0.000 1.232 123 F CB -0.700 38.214 39.000 -0.144 0.000 0.987 123 F HN 0.049 nan 8.300 nan 0.000 0.475 124 L N -0.076 120.990 121.223 -0.261 0.000 2.156 124 L HA -0.056 4.285 4.340 0.003 0.000 0.208 124 L C 2.190 178.822 176.870 -0.396 0.000 1.095 124 L CA 2.132 56.699 54.840 -0.454 0.000 0.770 124 L CB -1.311 40.582 42.059 -0.277 0.000 0.914 124 L HN 0.163 nan 8.230 nan 0.000 0.439 125 T N -0.250 114.217 114.554 -0.145 0.000 2.720 125 T HA -0.234 4.118 4.350 0.003 0.000 0.268 125 T C 2.012 176.597 174.700 -0.192 0.000 1.037 125 T CA 1.742 63.789 62.100 -0.089 0.000 1.144 125 T CB -0.244 68.699 68.868 0.126 0.000 0.864 125 T HN 0.348 nan 8.240 nan 0.000 0.444 126 R N 0.594 120.894 120.500 -0.333 0.000 2.066 126 R HA -0.006 4.336 4.340 0.003 0.000 0.232 126 R C 2.427 178.494 176.300 -0.387 0.000 1.131 126 R CA 1.115 56.832 56.100 -0.639 0.000 0.955 126 R CB -0.438 29.332 30.300 -0.882 0.000 0.851 126 R HN 0.382 nan 8.270 nan 0.000 0.432 127 L N 0.218 121.164 121.223 -0.462 0.000 2.042 127 L HA -0.163 4.178 4.340 0.003 0.000 0.210 127 L C 2.746 179.413 176.870 -0.338 0.000 1.076 127 L CA 1.497 56.099 54.840 -0.397 0.000 0.749 127 L CB -0.664 41.054 42.059 -0.567 0.000 0.893 127 L HN 0.298 nan 8.230 nan 0.000 0.432 128 A N -0.746 121.755 122.820 -0.531 0.000 1.898 128 A HA -0.249 4.073 4.320 0.003 0.000 0.216 128 A C 2.018 179.332 177.584 -0.450 0.000 1.181 128 A CA 1.247 52.794 52.037 -0.816 0.000 0.620 128 A CB -0.985 17.024 19.000 -1.651 0.000 0.819 128 A HN 0.598 nan 8.150 nan 0.000 0.442 129 W N 0.553 121.576 121.300 -0.462 0.000 2.335 129 W HA -0.253 4.409 4.660 0.003 0.000 0.311 129 W C 2.408 178.785 176.519 -0.236 0.000 1.213 129 W CA 2.241 59.416 57.345 -0.285 0.000 1.274 129 W CB -0.241 29.084 29.460 -0.225 0.000 1.148 129 W HN 0.435 nan 8.180 nan 0.000 0.498 130 Q N -1.229 118.611 119.800 0.067 0.000 2.061 130 Q HA -0.325 4.016 4.340 0.003 0.000 0.204 130 Q C 2.147 178.058 176.000 -0.147 0.000 0.984 130 Q CA 2.270 58.074 55.803 0.001 0.000 0.846 130 Q CB -0.804 27.992 28.738 0.097 0.000 0.902 130 Q HN 0.531 nan 8.270 nan 0.000 0.421 131 Y N 1.382 121.547 120.300 -0.225 0.000 2.097 131 Y HA -0.260 4.292 4.550 0.003 0.000 0.282 131 Y C 2.031 177.767 175.900 -0.274 0.000 1.152 131 Y CA 1.702 59.683 58.100 -0.198 0.000 1.136 131 Y CB 0.031 38.393 38.460 -0.163 0.000 0.975 131 Y HN 0.069 nan 8.280 nan 0.000 0.498 132 E N -0.577 119.395 120.200 -0.380 0.000 2.077 132 E HA -0.215 4.136 4.350 0.003 0.000 0.193 132 E C 2.171 178.266 176.600 -0.842 0.000 0.989 132 E CA 1.598 57.662 56.400 -0.560 0.000 0.800 132 E CB -0.556 28.873 29.700 -0.451 0.000 0.746 132 E HN 0.709 nan 8.360 nan 0.000 0.452 133 H N -1.781 116.633 119.070 -1.092 0.000 2.436 133 H HA 0.014 4.572 4.556 0.003 0.000 0.294 133 H C 0.831 175.290 175.328 -1.447 0.000 1.048 133 H CA 0.923 56.053 56.048 -1.529 0.000 1.353 133 H CB 0.272 28.539 29.762 -2.492 0.000 1.414 133 H HN 0.143 nan 8.280 nan 0.000 0.536 134 F N -1.654 118.030 119.950 -0.444 0.000 2.856 134 F HA 0.305 4.834 4.527 0.003 0.000 0.338 134 F C 1.668 177.300 175.800 -0.279 0.000 1.100 134 F CA 0.385 58.179 58.000 -0.344 0.000 1.150 134 F CB 0.657 39.448 39.000 -0.348 0.000 1.101 134 F HN 0.111 nan 8.300 nan 0.000 0.548 135 G N 0.874 109.507 108.800 -0.277 0.000 2.168 135 G HA2 -0.303 3.658 3.960 0.003 0.000 0.263 135 G HA3 -0.303 3.658 3.960 0.003 0.000 0.263 135 G C 0.290 175.126 174.900 -0.107 0.000 0.977 135 G CA 0.516 45.428 45.100 -0.315 0.000 0.659 135 G HN 0.284 nan 8.290 nan 0.000 0.533 136 T N 2.304 116.854 114.554 -0.007 0.000 2.793 136 T HA 0.457 4.809 4.350 0.003 0.000 0.289 136 T C 0.944 175.728 174.700 0.140 0.000 0.956 136 T CA 0.031 62.175 62.100 0.074 0.000 1.177 136 T CB 1.111 70.035 68.868 0.094 0.000 0.897 136 T HN 0.290 nan 8.240 nan 0.000 0.533 137 I N 5.370 126.012 120.570 0.119 0.000 2.440 137 I HA 0.332 4.504 4.170 0.003 0.000 0.294 137 I C -1.846 174.306 176.117 0.059 0.000 0.995 137 I CA -2.740 58.616 61.300 0.093 0.000 1.306 137 I CB 0.397 38.440 38.000 0.071 0.000 1.407 137 I HN 0.394 nan 8.210 nan 0.000 0.501 138 P HA 0.401 nan 4.420 nan 0.000 0.279 138 P C 0.540 177.858 177.300 0.030 0.000 1.252 138 P CA -0.286 62.850 63.100 0.061 0.000 0.811 138 P CB 0.743 32.523 31.700 0.133 0.000 1.035 139 E N 0.492 120.689 120.200 -0.004 0.000 2.008 139 E HA -0.113 4.239 4.350 0.003 0.000 0.191 139 E C 0.693 177.269 176.600 -0.041 0.000 0.986 139 E CA 1.251 57.635 56.400 -0.027 0.000 0.807 139 E CB -1.350 28.323 29.700 -0.044 0.000 0.766 139 E HN 0.707 nan 8.360 nan 0.000 0.450 140 D N -0.324 120.008 120.400 -0.112 0.000 2.563 140 D HA -0.031 4.611 4.640 0.003 0.000 0.229 140 D C 1.476 177.792 176.300 0.027 0.000 1.159 140 D CA 0.930 54.866 54.000 -0.107 0.000 0.869 140 D CB 1.054 41.635 40.800 -0.365 0.000 1.203 140 D HN 0.263 nan 8.370 nan 0.000 0.478 141 S N 2.529 118.275 115.700 0.077 0.000 2.425 141 S HA -0.125 4.347 4.470 0.003 0.000 0.225 141 S C 2.085 176.805 174.600 0.200 0.000 1.024 141 S CA 0.144 58.410 58.200 0.111 0.000 0.951 141 S CB -0.595 62.658 63.200 0.088 0.000 0.796 141 S HN 0.636 nan 8.310 nan 0.000 0.498 142 F N 1.173 121.211 119.950 0.146 0.000 2.186 142 F HA -0.030 4.498 4.527 0.002 0.000 0.299 142 F C 2.001 177.999 175.800 0.330 0.000 1.090 142 F CA 1.117 59.245 58.000 0.214 0.000 1.307 142 F CB -0.181 38.954 39.000 0.225 0.000 1.019 142 F HN 0.093 nan 8.300 nan 0.000 0.489 143 Y N 0.805 121.073 120.300 -0.053 0.000 2.200 143 Y HA -0.145 4.408 4.550 0.004 0.000 0.290 143 Y C 2.523 178.303 175.900 -0.200 0.000 1.137 143 Y CA 1.035 59.055 58.100 -0.133 0.000 1.163 143 Y CB -0.999 37.480 38.460 0.033 0.000 0.988 143 Y HN -0.028 nan 8.280 nan 0.000 0.518 144 K N 0.988 121.427 120.400 0.065 0.000 2.032 144 K HA -0.221 4.101 4.320 0.003 0.000 0.209 144 K C 1.776 178.336 176.600 -0.066 0.000 1.048 144 K CA 1.803 58.083 56.287 -0.011 0.000 0.927 144 K CB -0.188 32.323 32.500 0.019 0.000 0.712 144 K HN 0.447 nan 8.250 nan 0.000 0.441 145 E N -0.604 119.568 120.200 -0.048 0.000 2.077 145 E HA -0.137 4.215 4.350 0.003 0.000 0.193 145 E C 1.948 178.468 176.600 -0.134 0.000 0.989 145 E CA 1.840 58.208 56.400 -0.054 0.000 0.800 145 E CB -0.051 29.669 29.700 0.032 0.000 0.746 145 E HN 0.321 nan 8.360 nan 0.000 0.452 146 T N 1.449 115.844 114.554 -0.265 0.000 2.708 146 T HA -0.148 4.204 4.350 0.003 0.000 0.266 146 T C 1.808 176.329 174.700 -0.297 0.000 1.037 146 T CA 0.859 62.768 62.100 -0.319 0.000 1.146 146 T CB -0.268 68.305 68.868 -0.492 0.000 0.865 146 T HN 0.042 nan 8.240 nan 0.000 0.435 147 L N 2.166 123.206 121.223 -0.306 0.000 2.127 147 L HA -0.087 4.255 4.340 0.003 0.000 0.211 147 L C 1.842 178.582 176.870 -0.218 0.000 1.089 147 L CA 1.588 56.256 54.840 -0.286 0.000 0.757 147 L CB -0.855 41.052 42.059 -0.254 0.000 0.899 147 L HN 0.115 nan 8.230 nan 0.000 0.434 148 N N 0.079 118.677 118.700 -0.171 0.000 2.205 148 N HA -0.201 4.541 4.740 0.003 0.000 0.186 148 N C 1.659 177.096 175.510 -0.123 0.000 1.015 148 N CA 1.455 54.422 53.050 -0.138 0.000 0.862 148 N CB -0.202 38.231 38.487 -0.090 0.000 0.986 148 N HN 0.556 nan 8.380 nan 0.000 0.429 149 E N -0.253 119.879 120.200 -0.113 0.000 2.070 149 E HA -0.249 4.102 4.350 0.003 0.000 0.197 149 E C 1.679 178.221 176.600 -0.097 0.000 1.004 149 E CA 1.214 57.570 56.400 -0.073 0.000 0.805 149 E CB -0.268 29.396 29.700 -0.060 0.000 0.744 149 E HN 0.537 nan 8.360 nan 0.000 0.451 150 Y N 1.119 121.194 120.300 -0.375 0.000 2.220 150 Y HA -0.123 4.428 4.550 0.002 0.000 0.291 150 Y C 2.020 177.759 175.900 -0.267 0.000 1.129 150 Y CA 1.061 58.861 58.100 -0.501 0.000 1.161 150 Y CB -0.008 38.013 38.460 -0.732 0.000 0.997 150 Y HN -0.070 nan 8.280 nan 0.000 0.522 151 L N 0.184 121.214 121.223 -0.322 0.000 2.093 151 L HA -0.190 4.152 4.340 0.003 0.000 0.208 151 L C 2.196 178.914 176.870 -0.253 0.000 1.085 151 L CA 1.639 56.260 54.840 -0.365 0.000 0.755 151 L CB -0.525 41.351 42.059 -0.305 0.000 0.904 151 L HN 0.310 nan 8.230 nan 0.000 0.435 152 E N -0.286 119.816 120.200 -0.164 0.000 2.204 152 E HA -0.186 4.166 4.350 0.003 0.000 0.194 152 E C 2.044 178.601 176.600 -0.071 0.000 0.989 152 E CA 0.682 57.025 56.400 -0.095 0.000 0.824 152 E CB 0.072 29.742 29.700 -0.050 0.000 0.756 152 E HN 0.440 nan 8.360 nan 0.000 0.477 153 E N 1.022 121.180 120.200 -0.070 0.000 2.072 153 E HA -0.128 4.224 4.350 0.003 0.000 0.191 153 E C 1.928 178.506 176.600 -0.037 0.000 0.985 153 E CA 0.710 57.130 56.400 0.032 0.000 0.801 153 E CB -0.039 29.807 29.700 0.244 0.000 0.750 153 E HN 0.153 nan 8.360 nan 0.000 0.452 154 K N 0.708 120.990 120.400 -0.197 0.000 2.057 154 K HA -0.043 4.279 4.320 0.003 0.000 0.207 154 K C 2.154 178.678 176.600 -0.126 0.000 1.049 154 K CA 0.963 57.127 56.287 -0.204 0.000 0.931 154 K CB -0.229 32.067 32.500 -0.339 0.000 0.714 154 K HN 0.041 nan 8.250 nan 0.000 0.440 155 A N 1.641 124.390 122.820 -0.118 0.000 1.948 155 A HA -0.229 4.093 4.320 0.003 0.000 0.220 155 A C 1.902 179.454 177.584 -0.053 0.000 1.177 155 A CA 1.504 53.495 52.037 -0.076 0.000 0.636 155 A CB -0.496 18.462 19.000 -0.069 0.000 0.815 155 A HN 0.433 nan 8.150 nan 0.000 0.449 156 Q N -1.623 118.149 119.800 -0.046 0.000 2.515 156 Q HA 0.235 4.576 4.340 0.003 0.000 0.212 156 Q C 1.135 177.113 176.000 -0.037 0.000 0.970 156 Q CA 0.447 56.232 55.803 -0.030 0.000 0.941 156 Q CB -0.094 28.637 28.738 -0.012 0.000 0.998 156 Q HN 0.939 nan 8.270 nan 0.000 0.518 157 G N 1.085 109.853 108.800 -0.054 0.000 2.141 157 G HA2 -0.249 3.713 3.960 0.003 0.000 0.231 157 G HA3 -0.249 3.713 3.960 0.003 0.000 0.231 157 G C -0.216 174.630 174.900 -0.091 0.000 0.984 157 G CA -0.338 44.724 45.100 -0.062 0.000 0.660 157 G HN 0.205 nan 8.290 nan 0.000 0.525 158 K N 0.311 120.645 120.400 -0.109 0.000 2.185 158 K HA 0.650 4.971 4.320 0.003 0.000 0.271 158 K C 0.301 176.690 176.600 -0.351 0.000 1.013 158 K CA -0.382 55.777 56.287 -0.213 0.000 0.943 158 K CB 0.657 33.069 32.500 -0.147 0.000 0.998 158 K HN 0.049 nan 8.250 nan 0.000 0.468 159 R N 1.863 122.042 120.500 -0.535 0.000 2.686 159 R HA 0.297 4.639 4.340 0.003 0.000 0.286 159 R C -1.064 174.748 176.300 -0.814 0.000 0.969 159 R CA -0.769 55.040 56.100 -0.485 0.000 0.898 159 R CB 1.070 31.239 30.300 -0.218 0.000 1.183 159 R HN 0.635 nan 8.270 nan 0.000 0.456 160 Y N 1.514 121.746 120.300 -0.113 0.000 2.748 160 Y HA 0.281 4.832 4.550 0.002 0.000 0.359 160 Y C -1.538 174.021 175.900 -0.568 0.000 1.030 160 Y CA -1.893 55.954 58.100 -0.422 0.000 1.169 160 Y CB 1.342 39.521 38.460 -0.469 0.000 1.127 160 Y HN 0.410 nan 8.280 nan 0.000 0.644 161 P HA -0.200 nan 4.420 nan 0.000 0.219 161 P C 1.389 178.429 177.300 -0.434 0.000 1.146 161 P CA 1.299 64.297 63.100 -0.170 0.000 0.808 161 P CB -0.177 31.564 31.700 0.068 0.000 0.779 162 F N -0.574 119.097 119.950 -0.465 0.000 2.494 162 F HA -0.020 4.510 4.527 0.004 0.000 0.298 162 F C 0.986 176.645 175.800 -0.235 0.000 1.106 162 F CA 0.390 57.854 58.000 -0.893 0.000 1.452 162 F CB -1.292 37.476 39.000 -0.387 0.000 1.085 162 F HN -0.151 nan 8.300 nan 0.000 0.569 163 L N -1.782 119.263 121.223 -0.297 0.000 3.229 163 L HA 0.502 4.844 4.340 0.003 0.000 0.286 163 L C -0.529 176.206 176.870 -0.225 0.000 1.239 163 L CA -0.731 54.091 54.840 -0.029 0.000 1.035 163 L CB -0.678 41.343 42.059 -0.062 0.000 1.408 163 L HN -0.071 nan 8.230 nan 0.000 0.593 164 E N 2.727 122.750 120.200 -0.295 0.000 2.204 164 E HA 0.442 4.794 4.350 0.003 0.000 0.276 164 E C -2.342 173.941 176.600 -0.528 0.000 0.974 164 E CA -2.104 54.016 56.400 -0.466 0.000 0.815 164 E CB 1.309 30.838 29.700 -0.286 0.000 1.119 164 E HN 0.090 nan 8.360 nan 0.000 0.393 165 P HA -0.037 nan 4.420 nan 0.000 0.272 165 P C -0.046 177.129 177.300 -0.209 0.000 1.254 165 P CA -0.058 62.702 63.100 -0.566 0.000 0.795 165 P CB 0.799 32.087 31.700 -0.686 0.000 1.022 176 H N 0.004 119.124 119.070 0.084 0.000 2.544 176 H HA 0.441 4.999 4.556 0.003 0.000 0.365 176 H C 0.330 175.723 175.328 0.109 0.000 1.268 176 H CA 0.233 56.328 56.048 0.079 0.000 1.400 176 H CB 0.838 30.622 29.762 0.038 0.000 1.538 176 H HN 0.364 nan 8.280 nan 0.000 0.597 177 H N 0.000 119.126 119.070 0.094 0.000 2.539 177 H HA 0.000 4.558 4.556 0.003 0.000 0.296 177 H CA 0.000 56.081 56.048 0.054 0.000 1.023 177 H CB 0.000 29.774 29.762 0.020 0.000 1.292 177 H HN 0.000 nan 8.280 nan 0.000 0.496