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_B 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 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 0.000 174.614 174.600 0.023 0.000 1.055 0 S CA 0.000 58.209 58.200 0.014 0.000 1.107 0 S CB 0.000 63.213 63.200 0.022 0.000 0.593 1 L N 1.332 122.584 121.223 0.050 0.000 2.042 1 L HA -0.077 4.254 4.340 -0.015 0.000 0.210 1 L C 2.874 179.804 176.870 0.101 0.000 1.076 1 L CA 2.174 57.070 54.840 0.093 0.000 0.749 1 L CB -0.499 41.662 42.059 0.169 0.000 0.893 1 L HN 0.988 nan 8.230 nan 0.000 0.432 2 E N 0.620 120.870 120.200 0.083 0.000 2.058 2 E HA -0.275 4.066 4.350 -0.015 0.000 0.194 2 E C 2.198 178.820 176.600 0.038 0.000 0.997 2 E CA 1.477 57.925 56.400 0.080 0.000 0.801 2 E CB 0.086 29.834 29.700 0.080 0.000 0.746 2 E HN 0.376 nan 8.360 nan 0.000 0.450 3 K N -0.254 120.155 120.400 0.015 0.000 2.057 3 K HA -0.142 4.169 4.320 -0.015 0.000 0.207 3 K C 2.427 178.980 176.600 -0.079 0.000 1.049 3 K CA 1.217 57.490 56.287 -0.024 0.000 0.931 3 K CB 0.027 32.513 32.500 -0.023 0.000 0.714 3 K HN 0.120 nan 8.250 nan 0.000 0.440 4 Q N 0.540 120.304 119.800 -0.061 0.000 2.084 4 Q HA -0.118 4.213 4.340 -0.015 0.000 0.202 4 Q C 2.140 178.066 176.000 -0.123 0.000 0.978 4 Q CA 1.203 56.944 55.803 -0.103 0.000 0.844 4 Q CB -0.145 28.572 28.738 -0.034 0.000 0.898 4 Q HN 0.391 nan 8.270 nan 0.000 0.426 5 I N 0.886 121.426 120.570 -0.051 0.000 2.439 5 I HA -0.200 3.961 4.170 -0.015 0.000 0.251 5 I C 1.794 177.457 176.117 -0.756 0.000 1.139 5 I CA 0.850 62.059 61.300 -0.151 0.000 1.438 5 I CB 0.130 38.156 38.000 0.045 0.000 1.085 5 I HN 0.182 nan 8.210 nan 0.000 0.427 6 E N -0.241 119.664 120.200 -0.492 0.000 2.204 6 E HA -0.205 4.136 4.350 -0.015 0.000 0.194 6 E C 2.163 178.537 176.600 -0.377 0.000 0.989 6 E CA 1.258 57.401 56.400 -0.429 0.000 0.824 6 E CB -0.121 29.553 29.700 -0.043 0.000 0.756 6 E HN 0.419 nan 8.360 nan 0.000 0.477 7 S N 0.103 115.597 115.700 -0.343 0.000 2.383 7 S HA -0.154 4.307 4.470 -0.015 0.000 0.227 7 S C 1.895 176.245 174.600 -0.416 0.000 1.026 7 S CA 0.768 58.763 58.200 -0.342 0.000 0.981 7 S CB -0.263 62.735 63.200 -0.337 0.000 0.818 7 S HN 0.303 nan 8.310 nan 0.000 0.472 8 Y N 0.236 120.250 120.300 -0.476 0.000 2.181 8 Y HA -0.136 4.409 4.550 -0.008 0.000 0.288 8 Y C 2.331 177.969 175.900 -0.437 0.000 1.146 8 Y CA 1.769 59.534 58.100 -0.559 0.000 1.164 8 Y CB -0.532 37.309 38.460 -1.032 0.000 0.982 8 Y HN 0.311 nan 8.280 nan 0.000 0.515 9 Y N -0.410 119.707 120.300 -0.306 0.000 2.165 9 Y HA -0.283 4.261 4.550 -0.010 0.000 0.286 9 Y C 2.564 178.201 175.900 -0.439 0.000 1.155 9 Y CA 1.229 59.105 58.100 -0.374 0.000 1.164 9 Y CB -1.211 36.959 38.460 -0.483 0.000 0.978 9 Y HN 0.166 nan 8.280 nan 0.000 0.513 10 Q N 0.619 120.262 119.800 -0.261 0.000 2.123 10 Q HA -0.160 4.171 4.340 -0.015 0.000 0.199 10 Q C 2.201 178.032 176.000 -0.282 0.000 0.966 10 Q CA 1.834 57.453 55.803 -0.306 0.000 0.845 10 Q CB -0.275 28.317 28.738 -0.242 0.000 0.907 10 Q HN 0.591 nan 8.270 nan 0.000 0.439 11 E N -0.562 119.497 120.200 -0.236 0.000 2.106 11 E HA -0.155 4.186 4.350 -0.015 0.000 0.192 11 E C 1.855 178.326 176.600 -0.214 0.000 0.984 11 E CA 1.098 57.379 56.400 -0.199 0.000 0.806 11 E CB -0.118 29.483 29.700 -0.164 0.000 0.750 11 E HN 0.483 nan 8.360 nan 0.000 0.458 12 I N 0.850 121.288 120.570 -0.221 0.000 2.202 12 I HA -0.237 3.924 4.170 -0.015 0.000 0.242 12 I C 2.588 178.451 176.117 -0.424 0.000 1.091 12 I CA 0.991 62.126 61.300 -0.276 0.000 1.368 12 I CB -0.310 37.589 38.000 -0.169 0.000 1.058 12 I HN 0.165 nan 8.210 nan 0.000 0.410 13 A N 0.108 122.622 122.820 -0.510 0.000 1.908 13 A HA -0.316 3.995 4.320 -0.015 0.000 0.218 13 A C 2.226 179.455 177.584 -0.592 0.000 1.181 13 A CA 2.139 53.671 52.037 -0.841 0.000 0.627 13 A CB -0.685 17.505 19.000 -1.351 0.000 0.818 13 A HN 0.425 nan 8.150 nan 0.000 0.445 14 Q N -0.111 119.440 119.800 -0.416 0.000 2.084 14 Q HA -0.045 4.286 4.340 -0.015 0.000 0.202 14 Q C 1.841 177.687 176.000 -0.257 0.000 0.978 14 Q CA 1.617 57.251 55.803 -0.281 0.000 0.844 14 Q CB -0.522 28.095 28.738 -0.201 0.000 0.898 14 Q HN 0.660 nan 8.270 nan 0.000 0.426 15 L N -0.458 120.604 121.223 -0.267 0.000 2.083 15 L HA -0.164 4.167 4.340 -0.015 0.000 0.209 15 L C 2.233 178.914 176.870 -0.315 0.000 1.083 15 L CA 0.972 55.666 54.840 -0.243 0.000 0.752 15 L CB -0.355 41.573 42.059 -0.219 0.000 0.899 15 L HN 0.290 nan 8.230 nan 0.000 0.433 16 I N -0.407 119.895 120.570 -0.447 0.000 2.202 16 I HA -0.292 3.869 4.170 -0.015 0.000 0.242 16 I C 2.373 178.145 176.117 -0.574 0.000 1.091 16 I CA 1.327 62.225 61.300 -0.671 0.000 1.368 16 I CB -0.166 37.322 38.000 -0.854 0.000 1.058 16 I HN 0.123 nan 8.210 nan 0.000 0.410 17 I N 0.857 121.154 120.570 -0.454 0.000 2.194 17 I HA -0.337 3.824 4.170 -0.015 0.000 0.246 17 I C 1.917 177.902 176.117 -0.220 0.000 1.093 17 I CA 1.392 62.463 61.300 -0.383 0.000 1.355 17 I CB -0.500 37.360 38.000 -0.233 0.000 1.046 17 I HN 0.257 nan 8.210 nan 0.000 0.413 18 D N 0.447 120.740 120.400 -0.178 0.000 2.218 18 D HA -0.166 4.465 4.640 -0.015 0.000 0.204 18 D C 2.165 178.425 176.300 -0.066 0.000 0.976 18 D CA 1.396 55.337 54.000 -0.099 0.000 0.853 18 D CB -0.118 40.622 40.800 -0.099 0.000 0.939 18 D HN 0.421 nan 8.370 nan 0.000 0.481 19 M N -0.272 119.267 119.600 -0.103 0.000 2.476 19 M HA 0.116 4.587 4.480 -0.015 0.000 0.262 19 M C 0.722 177.114 176.300 0.154 0.000 1.111 19 M CA 0.218 55.538 55.300 0.032 0.000 1.127 19 M CB 0.611 33.204 32.600 -0.012 0.000 1.376 19 M HN -0.190 nan 8.290 nan 0.000 0.465 20 I N 3.722 124.254 120.570 -0.063 0.000 2.452 20 I HA 0.041 4.202 4.170 -0.015 0.000 0.287 20 I C -1.378 174.699 176.117 -0.068 0.000 1.079 20 I CA -1.237 59.937 61.300 -0.210 0.000 1.387 20 I CB 0.623 38.279 38.000 -0.574 0.000 1.404 20 I HN -0.028 nan 8.210 nan 0.000 0.522 21 P HA 0.067 nan 4.420 nan 0.000 0.262 21 P C -0.428 176.923 177.300 0.085 0.000 1.304 21 P CA 0.422 63.566 63.100 0.073 0.000 0.859 21 P CB 0.218 31.984 31.700 0.110 0.000 1.310 22 E N -1.361 118.891 120.200 0.088 0.000 2.435 22 E HA 0.354 4.695 4.350 -0.015 0.000 0.272 22 E C -1.075 175.639 176.600 0.191 0.000 1.031 22 E CA -1.076 55.406 56.400 0.136 0.000 0.872 22 E CB 0.515 30.316 29.700 0.170 0.000 1.588 22 E HN -0.136 nan 8.360 nan 0.000 0.460 23 E N 0.986 121.278 120.200 0.154 0.000 2.373 23 E HA 0.151 4.492 4.350 -0.015 0.000 0.267 23 E C -0.754 175.970 176.600 0.206 0.000 1.032 23 E CA -0.159 56.305 56.400 0.106 0.000 0.889 23 E CB 0.693 30.396 29.700 0.006 0.000 0.984 23 E HN 0.405 nan 8.360 nan 0.000 0.425 24 W N -0.135 121.196 121.300 0.051 0.000 3.032 24 W HA 0.615 5.266 4.660 -0.016 0.000 0.335 24 W C -0.870 175.685 176.519 0.061 0.000 1.154 24 W CA -1.017 56.381 57.345 0.087 0.000 1.204 24 W CB 0.734 30.233 29.460 0.066 0.000 1.416 24 W HN 0.507 nan 8.180 nan 0.000 0.521 25 A N 0.554 123.466 122.820 0.153 0.000 2.035 25 A HA 0.189 4.500 4.320 -0.015 0.000 0.208 25 A C 0.278 178.019 177.584 0.262 0.000 1.206 25 A CA 0.846 52.902 52.037 0.032 0.000 0.773 25 A CB 0.244 19.245 19.000 0.001 0.000 0.878 25 A HN 0.660 nan 8.150 nan 0.000 0.469 26 E N -0.937 119.486 120.200 0.373 0.000 2.375 26 E HA 0.533 4.874 4.350 -0.015 0.000 0.280 26 E C -2.173 174.522 176.600 0.158 0.000 0.972 26 E CA -0.452 56.091 56.400 0.238 0.000 0.782 26 E CB 2.318 32.087 29.700 0.116 0.000 1.229 26 E HN -0.016 nan 8.360 nan 0.000 0.439 27 V N 3.366 123.184 119.914 -0.160 0.000 2.656 27 V HA 0.561 4.672 4.120 -0.015 0.000 0.307 27 V C -0.585 175.465 176.094 -0.072 0.000 1.051 27 V CA -0.701 61.453 62.300 -0.243 0.000 0.893 27 V CB 1.986 33.088 31.823 -1.202 0.000 0.999 27 V HN 0.607 nan 8.190 nan 0.000 0.426 28 R N 3.244 123.960 120.500 0.361 0.000 2.437 28 R HA 0.599 4.930 4.340 -0.015 0.000 0.310 28 R C -1.604 174.938 176.300 0.403 0.000 0.955 28 R CA -0.478 55.842 56.100 0.367 0.000 0.851 28 R CB 2.265 32.851 30.300 0.477 0.000 1.161 28 R HN 0.584 nan 8.270 nan 0.000 0.446 29 F N 3.294 123.320 119.950 0.127 0.000 2.520 29 F HA 0.412 4.930 4.527 -0.015 0.000 0.322 29 F C -1.531 174.193 175.800 -0.128 0.000 1.103 29 F CA -1.348 56.671 58.000 0.032 0.000 0.926 29 F CB 1.275 40.306 39.000 0.052 0.000 1.154 29 F HN 0.461 nan 8.300 nan 0.000 0.453 30 Y N 4.360 123.945 120.300 -1.192 0.000 2.425 30 Y HA 0.790 5.332 4.550 -0.014 0.000 0.344 30 Y C -1.550 173.348 175.900 -1.671 0.000 0.969 30 Y CA -0.744 56.540 58.100 -1.359 0.000 1.052 30 Y CB 1.570 39.127 38.460 -1.505 0.000 1.215 30 Y HN 0.892 nan 8.280 nan 0.000 0.451 31 A N 5.895 127.457 122.820 -2.097 0.000 2.486 31 A HA 0.662 4.973 4.320 -0.015 0.000 0.300 31 A C -1.785 175.060 177.584 -1.231 0.000 1.048 31 A CA -0.702 50.419 52.037 -1.527 0.000 0.696 31 A CB 1.978 20.003 19.000 -1.624 0.000 1.278 31 A HN 0.741 nan 8.150 nan 0.000 0.405 32 Q N 1.261 120.714 119.800 -0.579 0.000 2.295 32 Q HA 0.590 4.921 4.340 -0.015 0.000 0.268 32 Q C -1.703 174.284 176.000 -0.022 0.000 1.010 32 Q CA -0.314 55.337 55.803 -0.254 0.000 0.856 32 Q CB 2.012 30.634 28.738 -0.193 0.000 1.349 32 Q HN 0.854 nan 8.270 nan 0.000 0.412 33 E N 2.946 123.181 120.200 0.059 0.000 2.321 33 E HA 0.247 4.588 4.350 -0.015 0.000 0.278 33 E C -1.524 175.014 176.600 -0.102 0.000 0.902 33 E CA -0.531 55.858 56.400 -0.018 0.000 0.758 33 E CB 1.360 31.020 29.700 -0.066 0.000 1.213 33 E HN 0.775 nan 8.360 nan 0.000 0.426 34 D N 1.628 121.989 120.400 -0.065 0.000 2.564 34 D HA 0.148 4.779 4.640 -0.015 0.000 0.273 34 D C 0.915 177.089 176.300 -0.209 0.000 1.192 34 D CA -0.050 53.826 54.000 -0.206 0.000 1.080 34 D CB 0.222 40.968 40.800 -0.089 0.000 1.160 34 D HN 0.533 nan 8.370 nan 0.000 0.607 35 H N -0.747 118.324 119.070 0.002 0.000 2.457 35 H HA -0.007 4.540 4.556 -0.015 0.000 0.294 35 H C 0.198 175.531 175.328 0.008 0.000 1.064 35 H CA 1.118 57.158 56.048 -0.014 0.000 1.330 35 H CB 0.038 29.795 29.762 -0.007 0.000 1.395 35 H HN 0.448 nan 8.280 nan 0.000 0.541 36 D N -0.500 119.977 120.400 0.128 0.000 2.325 36 D HA 0.127 4.758 4.640 -0.015 0.000 0.225 36 D C 1.543 177.915 176.300 0.120 0.000 1.096 36 D CA 0.669 54.738 54.000 0.114 0.000 0.844 36 D CB 0.463 41.328 40.800 0.109 0.000 0.925 36 D HN 0.512 nan 8.370 nan 0.000 0.513 37 G N 0.900 109.758 108.800 0.095 0.000 2.176 37 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.253 37 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.253 37 G C -0.008 174.970 174.900 0.129 0.000 0.979 37 G CA -0.138 45.011 45.100 0.082 0.000 0.641 37 G HN 0.326 nan 8.290 nan 0.000 0.530 38 W N 2.117 123.425 121.300 0.013 0.000 2.308 38 W HA 0.601 5.252 4.660 -0.014 0.000 0.324 38 W C 0.568 177.109 176.519 0.037 0.000 1.387 38 W CA 0.341 57.706 57.345 0.033 0.000 1.250 38 W CB 0.501 29.978 29.460 0.027 0.000 1.257 38 W HN 0.134 nan 8.180 nan 0.000 0.554 39 K N 6.604 126.686 120.400 -0.530 0.000 2.371 39 K HA 0.601 4.912 4.320 -0.015 0.000 0.251 39 K C -1.388 174.896 176.600 -0.527 0.000 0.934 39 K CA -0.667 55.413 56.287 -0.344 0.000 0.798 39 K CB 1.088 33.512 32.500 -0.127 0.000 1.204 39 K HN 0.505 nan 8.250 nan 0.000 0.427 40 I N 5.001 125.443 120.570 -0.213 0.000 2.533 40 I HA 0.489 4.651 4.170 -0.015 0.000 0.290 40 I C -1.056 175.088 176.117 0.046 0.000 1.056 40 I CA -1.000 60.253 61.300 -0.079 0.000 1.057 40 I CB 1.490 39.539 38.000 0.081 0.000 1.240 40 I HN 0.606 nan 8.210 nan 0.000 0.423 41 F N 5.687 125.561 119.950 -0.127 0.000 2.641 41 F HA 0.852 5.371 4.527 -0.013 0.000 0.308 41 F C -1.696 174.048 175.800 -0.093 0.000 1.105 41 F CA -1.019 56.794 58.000 -0.312 0.000 0.964 41 F CB 1.627 40.468 39.000 -0.264 0.000 1.294 41 F HN 0.340 nan 8.300 nan 0.000 0.442 42 F N 1.078 121.000 119.950 -0.047 0.000 2.770 42 F HA 0.836 5.354 4.527 -0.014 0.000 0.313 42 F C -2.050 173.827 175.800 0.129 0.000 1.154 42 F CA -2.228 55.711 58.000 -0.102 0.000 0.923 42 F CB 1.128 39.931 39.000 -0.328 0.000 1.301 42 F HN 0.742 nan 8.300 nan 0.000 0.449 43 F N -0.843 119.316 119.950 0.349 0.000 2.613 43 F HA 0.891 5.410 4.527 -0.013 0.000 0.314 43 F C -1.510 174.384 175.800 0.157 0.000 1.075 43 F CA -1.125 57.063 58.000 0.315 0.000 0.945 43 F CB 1.704 40.905 39.000 0.336 0.000 1.310 43 F HN 0.620 nan 8.300 nan 0.000 0.467 44 H N -0.017 119.320 119.070 0.445 0.000 2.679 44 H HA 0.592 5.139 4.556 -0.015 0.000 0.367 44 H C -1.462 174.347 175.328 0.803 0.000 1.162 44 H CA -0.858 55.492 56.048 0.504 0.000 1.181 44 H CB 1.952 32.019 29.762 0.508 0.000 1.693 44 H HN 0.755 nan 8.280 nan 0.000 0.538 45 Y N 0.075 120.796 120.300 0.702 0.000 2.512 45 Y HA 0.541 5.083 4.550 -0.014 0.000 0.348 45 Y C -1.664 174.291 175.900 0.092 0.000 0.990 45 Y CA -1.619 56.731 58.100 0.417 0.000 1.033 45 Y CB 1.017 39.620 38.460 0.238 0.000 1.259 45 Y HN 0.491 nan 8.280 nan 0.000 0.461 46 L N 3.759 124.740 121.223 -0.404 0.000 2.261 46 L HA 0.450 4.781 4.340 -0.015 0.000 0.289 46 L C 0.326 177.083 176.870 -0.187 0.000 1.059 46 L CA 0.053 54.374 54.840 -0.865 0.000 0.816 46 L CB 0.648 41.899 42.059 -1.347 0.000 1.191 46 L HN 0.850 nan 8.230 nan 0.000 0.431 47 S N 3.921 119.527 115.700 -0.156 0.000 2.558 47 S HA 0.297 4.758 4.470 -0.015 0.000 0.288 47 S C 1.419 176.023 174.600 0.007 0.000 1.318 47 S CA 0.204 58.443 58.200 0.066 0.000 1.056 47 S CB 0.917 64.132 63.200 0.025 0.000 0.853 47 S HN 0.927 nan 8.310 nan 0.000 0.505 48 A N 3.997 126.851 122.820 0.057 0.000 1.970 48 A HA 0.068 4.380 4.320 -0.015 0.000 0.216 48 A C 2.260 179.835 177.584 -0.015 0.000 1.170 48 A CA 1.431 53.465 52.037 -0.004 0.000 0.645 48 A CB -0.999 17.987 19.000 -0.023 0.000 0.816 48 A HN 1.007 nan 8.150 nan 0.000 0.447 49 S N 0.664 116.365 115.700 0.003 0.000 2.315 49 S HA -0.126 4.335 4.470 -0.015 0.000 0.211 49 S C 2.180 176.770 174.600 -0.017 0.000 1.029 49 S CA 1.181 59.379 58.200 -0.004 0.000 0.956 49 S CB -1.165 62.041 63.200 0.009 0.000 0.918 49 S HN 0.784 nan 8.310 nan 0.000 0.470 50 S N 3.443 119.132 115.700 -0.017 0.000 2.390 50 S HA -0.226 4.235 4.470 -0.015 0.000 0.234 50 S C 0.652 175.231 174.600 -0.035 0.000 1.063 50 S CA 1.581 59.765 58.200 -0.025 0.000 1.108 50 S CB -1.328 61.855 63.200 -0.028 0.000 0.975 50 S HN 0.807 nan 8.310 nan 0.000 0.442 51 D N 1.833 122.199 120.400 -0.055 0.000 2.454 51 D HA 0.470 5.101 4.640 -0.015 0.000 0.225 51 D C -0.756 175.457 176.300 -0.145 0.000 1.081 51 D CA -0.469 53.473 54.000 -0.098 0.000 0.864 51 D CB 0.735 41.473 40.800 -0.103 0.000 1.040 51 D HN 0.493 nan 8.370 nan 0.000 0.517 52 E N 1.590 121.698 120.200 -0.153 0.000 2.244 52 E HA 0.397 4.738 4.350 -0.015 0.000 0.266 52 E C -0.744 175.713 176.600 -0.237 0.000 0.914 52 E CA -0.980 55.336 56.400 -0.141 0.000 0.794 52 E CB 1.584 31.245 29.700 -0.065 0.000 1.210 52 E HN 0.373 nan 8.360 nan 0.000 0.414 53 W N 1.057 122.214 121.300 -0.238 0.000 2.261 53 W HA 0.244 4.895 4.660 -0.016 0.000 0.323 53 W C -0.056 176.313 176.519 -0.250 0.000 1.243 53 W CA 0.059 57.236 57.345 -0.281 0.000 1.210 53 W CB 1.247 30.414 29.460 -0.489 0.000 1.149 53 W HN 0.219 nan 8.180 nan 0.000 0.562 54 T N 3.643 118.118 114.554 -0.132 0.000 2.861 54 T HA 0.323 4.664 4.350 -0.015 0.000 0.287 54 T C -0.422 174.216 174.700 -0.103 0.000 1.003 54 T CA -1.103 60.856 62.100 -0.235 0.000 0.977 54 T CB 1.238 69.742 68.868 -0.606 0.000 0.996 54 T HN 0.134 nan 8.240 nan 0.000 0.448 55 K N 2.207 122.551 120.400 -0.093 0.000 2.218 55 K HA 0.143 4.454 4.320 -0.015 0.000 0.276 55 K C 0.980 177.405 176.600 -0.292 0.000 1.022 55 K CA -0.603 55.471 56.287 -0.356 0.000 0.946 55 K CB 0.867 33.190 32.500 -0.296 0.000 1.000 55 K HN 0.691 nan 8.250 nan 0.000 0.468 56 D N 3.409 123.468 120.400 -0.570 0.000 2.154 56 D HA -0.278 4.353 4.640 -0.015 0.000 0.190 56 D C 1.491 177.689 176.300 -0.171 0.000 1.003 56 D CA 1.907 55.547 54.000 -0.600 0.000 0.849 56 D CB -0.615 39.423 40.800 -1.271 0.000 0.942 56 D HN 0.709 nan 8.370 nan 0.000 0.446 57 I N -2.204 118.249 120.570 -0.196 0.000 2.700 57 I HA -0.135 4.026 4.170 -0.015 0.000 0.261 57 I C 0.804 176.839 176.117 -0.137 0.000 1.219 57 I CA 1.618 62.838 61.300 -0.133 0.000 1.463 57 I CB -0.367 37.556 38.000 -0.129 0.000 1.092 57 I HN -0.251 nan 8.210 nan 0.000 0.452 58 D N 1.391 121.726 120.400 -0.108 0.000 2.348 58 D HA 0.139 4.770 4.640 -0.015 0.000 0.211 58 D C 2.258 178.523 176.300 -0.059 0.000 0.998 58 D CA 0.607 54.562 54.000 -0.074 0.000 0.873 58 D CB 0.118 40.893 40.800 -0.042 0.000 0.925 58 D HN 0.461 nan 8.370 nan 0.000 0.524 59 I N 0.771 121.316 120.570 -0.042 0.000 2.335 59 I HA -0.249 3.912 4.170 -0.015 0.000 0.251 59 I C 2.092 178.100 176.117 -0.183 0.000 1.129 59 I CA 1.064 62.359 61.300 -0.008 0.000 1.402 59 I CB -0.066 38.022 38.000 0.146 0.000 1.069 59 I HN -0.112 nan 8.210 nan 0.000 0.424 60 R N 0.482 120.766 120.500 -0.360 0.000 2.280 60 R HA -0.106 4.225 4.340 -0.015 0.000 0.207 60 R C 1.295 177.482 176.300 -0.189 0.000 1.043 60 R CA 0.732 56.600 56.100 -0.386 0.000 1.006 60 R CB -0.212 29.800 30.300 -0.481 0.000 0.885 60 R HN 0.380 nan 8.270 nan 0.000 0.467 61 D N -0.196 120.129 120.400 -0.125 0.000 2.277 61 D HA -0.087 4.544 4.640 -0.015 0.000 0.208 61 D C 1.769 178.043 176.300 -0.044 0.000 0.962 61 D CA 1.071 55.028 54.000 -0.072 0.000 0.865 61 D CB 0.412 41.181 40.800 -0.051 0.000 0.939 61 D HN 0.237 nan 8.370 nan 0.000 0.510 62 V N -0.954 118.940 119.914 -0.033 0.000 3.635 62 V HA 0.218 4.329 4.120 -0.015 0.000 0.266 62 V C 1.141 177.239 176.094 0.006 0.000 1.316 62 V CA -0.458 61.842 62.300 0.000 0.000 1.060 62 V CB -0.634 31.209 31.823 0.033 0.000 0.820 62 V HN 0.036 nan 8.190 nan 0.000 0.447 63 I N -0.369 120.193 120.570 -0.013 0.000 2.948 63 I HA 0.188 4.349 4.170 -0.015 0.000 0.290 63 I C 1.137 177.263 176.117 0.015 0.000 1.226 63 I CA 0.440 61.748 61.300 0.013 0.000 1.413 63 I CB 0.197 38.203 38.000 0.008 0.000 1.352 63 I HN -0.013 nan 8.210 nan 0.000 0.597 64 K N 3.141 123.560 120.400 0.033 0.000 2.391 64 K HA 0.195 4.506 4.320 -0.015 0.000 0.197 64 K C 0.249 176.868 176.600 0.032 0.000 1.087 64 K CA 0.068 56.372 56.287 0.027 0.000 1.012 64 K CB 0.635 33.152 32.500 0.028 0.000 0.925 64 K HN 0.698 nan 8.250 nan 0.000 0.547 65 V N 1.024 120.966 119.914 0.048 0.000 3.237 65 V HA 0.174 4.285 4.120 -0.015 0.000 0.305 65 V C -2.459 173.666 176.094 0.051 0.000 1.096 65 V CA -1.958 60.376 62.300 0.056 0.000 1.130 65 V CB -0.116 31.754 31.823 0.079 0.000 1.048 65 V HN -0.058 nan 8.190 nan 0.000 0.484 66 P HA 0.157 nan 4.420 nan 0.000 0.269 66 P C 0.633 177.974 177.300 0.067 0.000 1.209 66 P CA -0.159 62.968 63.100 0.045 0.000 0.776 66 P CB 0.410 32.134 31.700 0.041 0.000 0.876 67 Q N 1.357 121.186 119.800 0.048 0.000 2.152 67 Q HA -0.201 4.130 4.340 -0.015 0.000 0.206 67 Q C 1.136 177.212 176.000 0.128 0.000 0.985 67 Q CA 1.668 57.510 55.803 0.064 0.000 0.863 67 Q CB -0.504 28.243 28.738 0.014 0.000 0.904 67 Q HN 0.549 nan 8.270 nan 0.000 0.422 68 D N 0.686 121.140 120.400 0.090 0.000 2.221 68 D HA -0.141 4.490 4.640 -0.015 0.000 0.204 68 D C 1.643 178.009 176.300 0.111 0.000 0.982 68 D CA 0.788 54.842 54.000 0.091 0.000 0.857 68 D CB 0.070 40.905 40.800 0.058 0.000 0.934 68 D HN 0.432 nan 8.370 nan 0.000 0.475 69 E N -0.502 119.770 120.200 0.120 0.000 2.107 69 E HA -0.123 4.218 4.350 -0.015 0.000 0.191 69 E C 1.872 178.565 176.600 0.155 0.000 0.982 69 E CA 0.303 56.771 56.400 0.114 0.000 0.809 69 E CB -0.099 29.662 29.700 0.100 0.000 0.756 69 E HN 0.272 nan 8.360 nan 0.000 0.459 70 F N 1.012 120.999 119.950 0.063 0.000 2.128 70 F HA -0.187 4.333 4.527 -0.013 0.000 0.295 70 F C 2.153 178.032 175.800 0.132 0.000 1.100 70 F CA 1.020 59.076 58.000 0.094 0.000 1.260 70 F CB 0.090 39.136 39.000 0.077 0.000 1.009 70 F HN -0.057 nan 8.300 nan 0.000 0.476 71 M N 0.422 120.213 119.600 0.317 0.000 2.213 71 M HA -0.194 4.277 4.480 -0.015 0.000 0.263 71 M C 2.112 178.511 176.300 0.166 0.000 1.062 71 M CA 1.407 56.839 55.300 0.220 0.000 1.105 71 M CB -1.521 31.167 32.600 0.147 0.000 1.385 71 M HN 0.364 nan 8.290 nan 0.000 0.417 72 E N 0.401 120.669 120.200 0.113 0.000 2.051 72 E HA -0.202 4.139 4.350 -0.015 0.000 0.192 72 E C 1.899 178.531 176.600 0.053 0.000 0.991 72 E CA 1.125 57.571 56.400 0.077 0.000 0.799 72 E CB 0.259 29.989 29.700 0.051 0.000 0.748 72 E HN 0.232 nan 8.360 nan 0.000 0.449 73 K N -0.002 120.396 120.400 -0.003 0.000 2.097 73 K HA -0.171 4.140 4.320 -0.015 0.000 0.205 73 K C 2.034 178.611 176.600 -0.039 0.000 1.050 73 K CA 1.070 57.319 56.287 -0.064 0.000 0.938 73 K CB -0.758 31.652 32.500 -0.150 0.000 0.718 73 K HN 0.325 nan 8.250 nan 0.000 0.442 74 Y N 2.976 123.179 120.300 -0.163 0.000 2.081 74 Y HA -0.314 4.227 4.550 -0.014 0.000 0.280 74 Y C 1.886 177.863 175.900 0.128 0.000 1.163 74 Y CA 1.847 59.954 58.100 0.010 0.000 1.135 74 Y CB -0.210 38.268 38.460 0.030 0.000 0.970 74 Y HN 0.148 nan 8.280 nan 0.000 0.498 75 N N 0.523 119.414 118.700 0.318 0.000 2.104 75 N HA -0.183 4.548 4.740 -0.015 0.000 0.190 75 N C 1.656 177.231 175.510 0.110 0.000 1.024 75 N CA 1.899 55.085 53.050 0.226 0.000 0.853 75 N CB -0.438 38.163 38.487 0.190 0.000 1.008 75 N HN 0.597 nan 8.380 nan 0.000 0.424 76 E N 0.211 120.451 120.200 0.066 0.000 2.106 76 E HA -0.128 4.213 4.350 -0.015 0.000 0.192 76 E C 1.854 178.470 176.600 0.026 0.000 0.984 76 E CA 0.408 56.848 56.400 0.065 0.000 0.806 76 E CB -0.091 29.623 29.700 0.023 0.000 0.750 76 E HN 0.125 nan 8.360 nan 0.000 0.458 77 L N 0.820 121.989 121.223 -0.090 0.000 2.017 77 L HA -0.159 4.172 4.340 -0.015 0.000 0.208 77 L C 2.382 179.025 176.870 -0.377 0.000 1.073 77 L CA 1.854 56.562 54.840 -0.220 0.000 0.745 77 L CB -0.781 41.134 42.059 -0.240 0.000 0.894 77 L HN -0.029 nan 8.230 nan 0.000 0.432 78 S N -1.225 114.200 115.700 -0.458 0.000 2.359 78 S HA -0.266 4.195 4.470 -0.015 0.000 0.224 78 S C 2.077 176.571 174.600 -0.177 0.000 1.035 78 S CA 1.602 59.481 58.200 -0.535 0.000 1.018 78 S CB -0.727 62.358 63.200 -0.191 0.000 0.876 78 S HN 0.547 nan 8.310 nan 0.000 0.448 79 F N 1.660 121.539 119.950 -0.117 0.000 2.102 79 F HA -0.113 4.404 4.527 -0.018 0.000 0.298 79 F C 2.705 178.505 175.800 -0.000 0.000 1.105 79 F CA 1.596 59.575 58.000 -0.034 0.000 1.239 79 F CB -1.251 37.747 39.000 -0.004 0.000 0.991 79 F HN 0.415 nan 8.300 nan 0.000 0.474 80 C N 1.148 120.390 119.300 -0.096 0.000 2.385 80 C HA -0.243 4.208 4.460 -0.015 0.000 0.275 80 C C 2.793 177.750 174.990 -0.056 0.000 1.207 80 C CA 1.698 60.650 59.018 -0.110 0.000 1.760 80 C CB -1.502 26.244 27.740 0.010 0.000 2.051 80 C HN 0.617 nan 8.230 nan 0.000 0.467 81 I N 0.678 121.232 120.570 -0.026 0.000 2.118 81 I HA -0.223 3.938 4.170 -0.015 0.000 0.241 81 I C 2.672 178.873 176.117 0.141 0.000 1.070 81 I CA 2.237 63.638 61.300 0.168 0.000 1.327 81 I CB -0.517 37.480 38.000 -0.006 0.000 1.034 81 I HN 0.322 nan 8.210 nan 0.000 0.405 82 S N -0.225 115.418 115.700 -0.096 0.000 2.387 82 S HA -0.194 4.267 4.470 -0.015 0.000 0.226 82 S C 1.622 176.083 174.600 -0.232 0.000 1.026 82 S CA 1.406 59.514 58.200 -0.154 0.000 0.972 82 S CB -0.292 62.826 63.200 -0.136 0.000 0.814 82 S HN 0.471 nan 8.310 nan 0.000 0.477 83 D N 0.889 121.040 120.400 -0.415 0.000 2.097 83 D HA -0.109 4.522 4.640 -0.015 0.000 0.197 83 D C 1.687 177.921 176.300 -0.111 0.000 0.984 83 D CA 0.805 54.571 54.000 -0.390 0.000 0.826 83 D CB -0.243 40.089 40.800 -0.780 0.000 0.973 83 D HN 0.228 nan 8.370 nan 0.000 0.460 84 F N 1.828 121.606 119.950 -0.287 0.000 2.065 84 F HA -0.133 4.385 4.527 -0.015 0.000 0.298 84 F C 2.341 178.026 175.800 -0.192 0.000 1.112 84 F CA 1.701 59.403 58.000 -0.497 0.000 1.212 84 F CB -0.761 37.999 39.000 -0.400 0.000 0.975 84 F HN -0.108 nan 8.300 nan 0.000 0.476 85 R N 0.414 120.746 120.500 -0.281 0.000 2.091 85 R HA -0.218 4.113 4.340 -0.015 0.000 0.238 85 R C 2.459 178.469 176.300 -0.483 0.000 1.136 85 R CA 1.946 57.559 56.100 -0.812 0.000 0.959 85 R CB -0.361 29.280 30.300 -1.098 0.000 0.856 85 R HN 0.341 nan 8.270 nan 0.000 0.437 86 K N -0.056 120.180 120.400 -0.274 0.000 2.062 86 K HA -0.160 4.151 4.320 -0.015 0.000 0.205 86 K C 1.699 178.240 176.600 -0.097 0.000 1.051 86 K CA 1.800 57.990 56.287 -0.163 0.000 0.941 86 K CB -0.122 32.313 32.500 -0.108 0.000 0.719 86 K HN 0.077 nan 8.250 nan 0.000 0.440 87 D N -0.443 119.924 120.400 -0.056 0.000 2.144 87 D HA -0.205 4.427 4.640 -0.015 0.000 0.200 87 D C 1.763 178.034 176.300 -0.048 0.000 0.978 87 D CA 1.030 55.028 54.000 -0.004 0.000 0.833 87 D CB -0.144 40.736 40.800 0.133 0.000 0.961 87 D HN 0.329 nan 8.370 nan 0.000 0.470 88 Y N 0.551 120.729 120.300 -0.203 0.000 2.181 88 Y HA -0.151 4.390 4.550 -0.015 0.000 0.288 88 Y C 2.200 178.008 175.900 -0.153 0.000 1.146 88 Y CA 1.999 59.991 58.100 -0.180 0.000 1.164 88 Y CB -0.285 38.035 38.460 -0.233 0.000 0.982 88 Y HN 0.035 nan 8.280 nan 0.000 0.515 89 A N 0.175 123.023 122.820 0.047 0.000 1.898 89 A HA -0.159 4.152 4.320 -0.015 0.000 0.216 89 A C 2.090 179.638 177.584 -0.060 0.000 1.181 89 A CA 1.711 53.756 52.037 0.014 0.000 0.620 89 A CB -0.580 18.396 19.000 -0.040 0.000 0.819 89 A HN 0.490 nan 8.150 nan 0.000 0.442 90 E N -0.015 120.126 120.200 -0.098 0.000 2.051 90 E HA -0.157 4.185 4.350 -0.015 0.000 0.192 90 E C 2.357 178.850 176.600 -0.179 0.000 0.991 90 E CA 1.375 57.710 56.400 -0.109 0.000 0.799 90 E CB -0.521 29.125 29.700 -0.091 0.000 0.748 90 E HN 0.563 nan 8.360 nan 0.000 0.449 91 A N 0.065 122.682 122.820 -0.339 0.000 1.872 91 A HA -0.087 4.224 4.320 -0.015 0.000 0.214 91 A C 1.734 179.015 177.584 -0.505 0.000 1.187 91 A CA 1.078 52.781 52.037 -0.558 0.000 0.614 91 A CB -0.407 18.004 19.000 -0.982 0.000 0.826 91 A HN 0.160 nan 8.150 nan 0.000 0.442 92 F N -1.593 118.229 119.950 -0.214 0.000 2.731 92 F HA 0.382 4.901 4.527 -0.013 0.000 0.298 92 F C 1.994 177.717 175.800 -0.129 0.000 1.106 92 F CA 0.145 58.009 58.000 -0.228 0.000 1.329 92 F CB 0.022 38.752 39.000 -0.450 0.000 1.100 92 F HN 0.394 nan 8.300 nan 0.000 0.592 93 G N 0.460 109.285 108.800 0.042 0.000 2.258 93 G HA2 -0.243 3.709 3.960 -0.015 0.000 0.233 93 G HA3 -0.243 3.709 3.960 -0.015 0.000 0.233 93 G C 0.152 175.085 174.900 0.055 0.000 1.006 93 G CA 0.152 45.271 45.100 0.031 0.000 0.620 93 G HN 0.460 nan 8.290 nan 0.000 0.511 94 E N 0.642 120.913 120.200 0.118 0.000 2.292 94 E HA 0.658 4.999 4.350 -0.015 0.000 0.272 94 E C -3.157 173.614 176.600 0.285 0.000 0.881 94 E CA -2.424 54.074 56.400 0.164 0.000 0.754 94 E CB 3.117 32.908 29.700 0.152 0.000 1.201 94 E HN 0.190 nan 8.360 nan 0.000 0.425 95 P HA 0.063 nan 4.420 nan 0.000 0.276 95 P C -0.079 177.267 177.300 0.078 0.000 1.244 95 P CA -0.575 62.525 63.100 0.001 0.000 0.801 95 P CB 0.465 32.023 31.700 -0.237 0.000 1.006 96 W N 2.155 123.371 121.300 -0.140 0.000 2.126 96 W HA 0.172 4.821 4.660 -0.017 0.000 0.346 96 W C 0.451 176.824 176.519 -0.243 0.000 1.279 96 W CA -0.640 56.481 57.345 -0.373 0.000 1.259 96 W CB -0.374 28.806 29.460 -0.466 0.000 1.133 96 W HN 0.191 nan 8.180 nan 0.000 0.592 97 M N 1.468 121.131 119.600 0.105 0.000 2.545 97 M HA 0.013 4.484 4.480 -0.015 0.000 0.264 97 M C 0.582 177.001 176.300 0.199 0.000 1.155 97 M CA 0.858 56.194 55.300 0.060 0.000 1.162 97 M CB -0.781 31.808 32.600 -0.019 0.000 1.330 97 M HN 0.553 nan 8.290 nan 0.000 0.479 98 S N -0.120 115.709 115.700 0.215 0.000 2.615 98 S HA 0.761 5.222 4.470 -0.015 0.000 0.269 98 S C -1.018 173.519 174.600 -0.106 0.000 1.161 98 S CA -0.972 57.195 58.200 -0.055 0.000 0.817 98 S CB 2.052 65.093 63.200 -0.264 0.000 1.131 98 S HN 0.262 nan 8.310 nan 0.000 0.467 99 F N -1.252 118.321 119.950 -0.628 0.000 2.686 99 F HA 0.790 5.309 4.527 -0.013 0.000 0.311 99 F C -1.407 174.096 175.800 -0.495 0.000 1.128 99 F CA -0.933 56.670 58.000 -0.662 0.000 0.946 99 F CB 1.330 39.461 39.000 -1.448 0.000 1.336 99 F HN 0.684 nan 8.300 nan 0.000 0.457 100 Q N 2.665 122.438 119.800 -0.046 0.000 2.365 100 Q HA 0.624 4.956 4.340 -0.015 0.000 0.269 100 Q C -1.531 174.549 176.000 0.134 0.000 1.061 100 Q CA -1.109 54.714 55.803 0.033 0.000 0.816 100 Q CB 3.222 32.144 28.738 0.307 0.000 1.325 100 Q HN 0.888 nan 8.270 nan 0.000 0.446 101 M N 1.203 120.931 119.600 0.214 0.000 2.386 101 M HA 0.475 4.946 4.480 -0.015 0.000 0.293 101 M C -1.555 174.927 176.300 0.304 0.000 1.120 101 M CA -0.250 55.228 55.300 0.297 0.000 0.909 101 M CB 2.445 35.289 32.600 0.407 0.000 1.661 101 M HN 0.502 nan 8.290 nan 0.000 0.452 102 T N 5.254 119.970 114.554 0.269 0.000 2.829 102 T HA 0.769 5.110 4.350 -0.015 0.000 0.280 102 T C -1.211 173.599 174.700 0.183 0.000 0.999 102 T CA -0.304 61.876 62.100 0.134 0.000 0.983 102 T CB 0.788 69.718 68.868 0.103 0.000 0.968 102 T HN 0.511 nan 8.240 nan 0.000 0.446 103 F N 0.660 120.595 119.950 -0.024 0.000 2.626 103 F HA 0.833 5.353 4.527 -0.012 0.000 0.311 103 F C -1.764 174.023 175.800 -0.021 0.000 1.088 103 F CA -1.698 56.341 58.000 0.064 0.000 0.949 103 F CB 1.004 40.119 39.000 0.191 0.000 1.322 103 F HN 0.434 nan 8.300 nan 0.000 0.461 104 Y N 0.411 121.100 120.300 0.648 0.000 2.587 104 Y HA 0.639 5.180 4.550 -0.016 0.000 0.337 104 Y C 1.290 177.457 175.900 0.445 0.000 1.065 104 Y CA -0.823 57.574 58.100 0.495 0.000 1.126 104 Y CB 1.772 40.398 38.460 0.276 0.000 1.279 104 Y HN 0.893 nan 8.280 nan 0.000 0.489 105 A N 0.324 123.219 122.820 0.126 0.000 1.971 105 A HA -0.270 4.041 4.320 -0.015 0.000 0.222 105 A C 2.104 179.674 177.584 -0.024 0.000 1.182 105 A CA 2.647 54.464 52.037 -0.366 0.000 0.649 105 A CB -1.332 17.390 19.000 -0.464 0.000 0.818 105 A HN 0.793 nan 8.150 nan 0.000 0.458 106 S N -1.989 113.779 115.700 0.114 0.000 2.507 106 S HA 0.286 4.747 4.470 -0.015 0.000 0.235 106 S C 1.615 176.323 174.600 0.180 0.000 0.988 106 S CA 1.223 59.492 58.200 0.115 0.000 0.944 106 S CB -0.543 62.713 63.200 0.092 0.000 0.762 106 S HN 2.052 nan 8.310 nan 0.000 0.526 107 G N 0.751 109.727 108.800 0.293 0.000 2.176 107 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.253 107 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.253 107 G C 0.013 175.162 174.900 0.415 0.000 0.979 107 G CA 0.190 45.475 45.100 0.309 0.000 0.641 107 G HN 0.601 nan 8.290 nan 0.000 0.530 108 K N 0.013 120.667 120.400 0.423 0.000 2.355 108 K HA 0.564 4.875 4.320 -0.015 0.000 0.270 108 K C 0.082 177.106 176.600 0.707 0.000 1.003 108 K CA 0.477 57.033 56.287 0.448 0.000 0.957 108 K CB 0.313 32.963 32.500 0.249 0.000 0.939 108 K HN 0.664 nan 8.250 nan 0.000 0.482 109 F N -1.033 119.137 119.950 0.366 0.000 2.686 109 F HA 0.513 5.031 4.527 -0.015 0.000 0.311 109 F C -1.525 174.425 175.800 0.249 0.000 1.128 109 F CA -1.182 57.024 58.000 0.343 0.000 0.946 109 F CB 1.495 40.656 39.000 0.267 0.000 1.336 109 F HN 0.421 nan 8.300 nan 0.000 0.457 110 N N 1.455 120.306 118.700 0.252 0.000 2.264 110 N HA 0.754 5.485 4.740 -0.015 0.000 0.288 110 N C -1.996 173.631 175.510 0.194 0.000 1.094 110 N CA -0.700 52.410 53.050 0.099 0.000 0.817 110 N CB 3.085 41.654 38.487 0.138 0.000 1.604 110 N HN 0.879 nan 8.380 nan 0.000 0.473 111 I N 0.343 120.969 120.570 0.094 0.000 2.802 111 I HA 0.498 4.659 4.170 -0.015 0.000 0.298 111 I C -1.802 174.295 176.117 -0.034 0.000 1.176 111 I CA -0.400 60.902 61.300 0.003 0.000 1.025 111 I CB 2.102 39.984 38.000 -0.197 0.000 1.243 111 I HN 0.494 nan 8.210 nan 0.000 0.424 112 D N 4.604 124.908 120.400 -0.160 0.000 2.857 112 D HA 0.467 5.098 4.640 -0.015 0.000 0.227 112 D C -1.705 174.210 176.300 -0.642 0.000 1.192 112 D CA -0.035 53.814 54.000 -0.250 0.000 0.857 112 D CB 1.928 42.608 40.800 -0.200 0.000 1.645 112 D HN 0.195 nan 8.370 nan 0.000 0.482 113 F N 1.972 121.641 119.950 -0.467 0.000 2.450 113 F HA 0.546 5.064 4.527 -0.015 0.000 0.332 113 F C -0.297 175.092 175.800 -0.685 0.000 1.093 113 F CA -0.478 57.241 58.000 -0.468 0.000 1.003 113 F CB 1.227 40.053 39.000 -0.289 0.000 1.151 113 F HN 0.201 nan 8.300 nan 0.000 0.474 114 Y N 0.414 120.671 120.300 -0.070 0.000 2.570 114 Y HA 0.425 4.966 4.550 -0.014 0.000 0.345 114 Y C -0.673 175.043 175.900 -0.306 0.000 1.014 114 Y CA -1.025 57.068 58.100 -0.012 0.000 1.063 114 Y CB 1.287 39.852 38.460 0.176 0.000 1.272 114 Y HN 0.494 nan 8.280 nan 0.000 0.477 115 Y N -1.019 119.491 120.300 0.350 0.000 2.675 115 Y HA 0.264 4.804 4.550 -0.016 0.000 0.248 115 Y C -0.506 175.497 175.900 0.172 0.000 1.161 115 Y CA -0.940 57.300 58.100 0.233 0.000 1.203 115 Y CB 0.600 39.181 38.460 0.202 0.000 1.262 115 Y HN 0.509 nan 8.280 nan 0.000 0.544 116 D N 1.380 121.937 120.400 0.263 0.000 2.313 116 D HA 0.198 4.829 4.640 -0.015 0.000 0.247 116 D C -0.185 176.095 176.300 -0.033 0.000 1.094 116 D CA -0.231 53.867 54.000 0.163 0.000 0.925 116 D CB 1.120 42.093 40.800 0.287 0.000 1.188 116 D HN 0.092 nan 8.370 nan 0.000 0.430 117 K N 1.315 121.707 120.400 -0.014 0.000 2.172 117 K HA 0.214 4.526 4.320 -0.015 0.000 0.276 117 K C -0.039 176.472 176.600 -0.147 0.000 1.013 117 K CA -0.694 55.541 56.287 -0.087 0.000 0.913 117 K CB 0.840 33.327 32.500 -0.022 0.000 1.055 117 K HN 0.190 nan 8.250 nan 0.000 0.461 118 N N 3.757 122.311 118.700 -0.243 0.000 2.414 118 N HA 0.131 4.862 4.740 -0.015 0.000 0.256 118 N C -1.805 173.629 175.510 -0.127 0.000 1.029 118 N CA -2.081 50.871 53.050 -0.164 0.000 0.948 118 N CB 0.965 39.363 38.487 -0.149 0.000 1.102 118 N HN 0.339 nan 8.380 nan 0.000 0.496 119 P HA 0.128 nan 4.420 nan 0.000 0.249 119 P C -0.652 176.413 177.300 -0.392 0.000 1.229 119 P CA 0.210 63.068 63.100 -0.405 0.000 0.788 119 P CB 0.048 31.431 31.700 -0.527 0.000 1.072 120 F N 1.731 121.718 119.950 0.063 0.000 2.432 120 F HA 0.300 4.818 4.527 -0.015 0.000 0.329 120 F C 1.237 177.104 175.800 0.111 0.000 1.076 120 F CA -1.379 56.645 58.000 0.040 0.000 1.018 120 F CB 0.254 39.246 39.000 -0.014 0.000 1.201 120 F HN -0.186 nan 8.300 nan 0.000 0.489 121 D N -0.723 119.865 120.400 0.314 0.000 2.447 121 D HA 0.136 4.767 4.640 -0.015 0.000 0.265 121 D C 0.909 177.423 176.300 0.357 0.000 1.250 121 D CA -0.358 53.858 54.000 0.360 0.000 1.046 121 D CB -0.106 40.857 40.800 0.271 0.000 1.095 121 D HN 0.483 nan 8.370 nan 0.000 0.555 122 T N -0.617 114.165 114.554 0.380 0.000 2.674 122 T HA -0.142 4.199 4.350 -0.015 0.000 0.265 122 T C 1.432 176.224 174.700 0.153 0.000 1.039 122 T CA 1.306 63.547 62.100 0.235 0.000 1.150 122 T CB -0.601 68.363 68.868 0.160 0.000 0.864 122 T HN 0.423 nan 8.240 nan 0.000 0.427 123 F N 1.985 121.928 119.950 -0.013 0.000 2.069 123 F HA -0.052 4.466 4.527 -0.015 0.000 0.298 123 F C 2.018 177.715 175.800 -0.172 0.000 1.113 123 F CA 0.825 58.753 58.000 -0.120 0.000 1.214 123 F CB -0.860 38.070 39.000 -0.116 0.000 0.978 123 F HN 0.048 nan 8.300 nan 0.000 0.474 124 L N 0.164 121.221 121.223 -0.277 0.000 2.093 124 L HA -0.107 4.224 4.340 -0.015 0.000 0.208 124 L C 2.246 178.875 176.870 -0.400 0.000 1.085 124 L CA 2.390 56.948 54.840 -0.470 0.000 0.755 124 L CB -1.410 40.469 42.059 -0.300 0.000 0.904 124 L HN 0.217 nan 8.230 nan 0.000 0.435 125 T N -0.182 114.283 114.554 -0.149 0.000 2.665 125 T HA -0.281 4.060 4.350 -0.015 0.000 0.268 125 T C 2.023 176.609 174.700 -0.190 0.000 1.035 125 T CA 1.929 63.971 62.100 -0.096 0.000 1.151 125 T CB -0.313 68.624 68.868 0.116 0.000 0.862 125 T HN 0.356 nan 8.240 nan 0.000 0.438 126 R N 0.486 120.811 120.500 -0.291 0.000 2.081 126 R HA -0.006 4.325 4.340 -0.015 0.000 0.235 126 R C 2.481 178.578 176.300 -0.338 0.000 1.131 126 R CA 1.083 56.854 56.100 -0.548 0.000 0.960 126 R CB -0.450 29.369 30.300 -0.801 0.000 0.856 126 R HN 0.387 nan 8.270 nan 0.000 0.436 127 L N 0.132 121.102 121.223 -0.422 0.000 2.012 127 L HA -0.199 4.132 4.340 -0.015 0.000 0.210 127 L C 2.715 179.374 176.870 -0.353 0.000 1.073 127 L CA 1.603 56.206 54.840 -0.395 0.000 0.748 127 L CB -0.607 41.096 42.059 -0.592 0.000 0.891 127 L HN 0.320 nan 8.230 nan 0.000 0.431 128 A N -0.976 121.519 122.820 -0.542 0.000 1.898 128 A HA -0.260 4.051 4.320 -0.015 0.000 0.216 128 A C 2.006 179.316 177.584 -0.457 0.000 1.181 128 A CA 1.281 52.824 52.037 -0.823 0.000 0.620 128 A CB -1.042 16.999 19.000 -1.598 0.000 0.819 128 A HN 0.608 nan 8.150 nan 0.000 0.442 129 W N 0.739 121.752 121.300 -0.479 0.000 2.338 129 W HA -0.244 4.407 4.660 -0.015 0.000 0.304 129 W C 2.358 178.661 176.519 -0.360 0.000 1.212 129 W CA 2.154 59.301 57.345 -0.331 0.000 1.264 129 W CB -0.105 29.208 29.460 -0.244 0.000 1.142 129 W HN 0.434 nan 8.180 nan 0.000 0.512 130 Q N -1.299 118.487 119.800 -0.023 0.000 2.119 130 Q HA -0.282 4.049 4.340 -0.015 0.000 0.201 130 Q C 2.034 177.859 176.000 -0.291 0.000 0.972 130 Q CA 1.860 57.538 55.803 -0.208 0.000 0.847 130 Q CB -0.753 27.985 28.738 0.000 0.000 0.903 130 Q HN 0.513 nan 8.270 nan 0.000 0.433 131 Y N 1.692 121.814 120.300 -0.298 0.000 2.181 131 Y HA -0.225 4.316 4.550 -0.015 0.000 0.288 131 Y C 1.938 177.660 175.900 -0.298 0.000 1.146 131 Y CA 1.444 59.399 58.100 -0.243 0.000 1.164 131 Y CB 0.220 38.562 38.460 -0.197 0.000 0.982 131 Y HN 0.029 nan 8.280 nan 0.000 0.515 132 E N -1.010 118.949 120.200 -0.402 0.000 2.158 132 E HA -0.148 4.193 4.350 -0.015 0.000 0.191 132 E C 2.053 178.192 176.600 -0.768 0.000 0.982 132 E CA 1.137 57.219 56.400 -0.531 0.000 0.823 132 E CB -0.372 29.083 29.700 -0.409 0.000 0.766 132 E HN 0.717 nan 8.360 nan 0.000 0.468 133 H N -1.307 117.104 119.070 -1.097 0.000 2.384 133 H HA 0.033 4.580 4.556 -0.015 0.000 0.300 133 H C 0.969 175.695 175.328 -1.003 0.000 1.057 133 H CA 0.920 56.170 56.048 -1.330 0.000 1.370 133 H CB 0.278 28.653 29.762 -2.311 0.000 1.417 133 H HN 0.132 nan 8.280 nan 0.000 0.527 134 F N -0.976 118.711 119.950 -0.439 0.000 2.706 134 F HA 0.335 4.853 4.527 -0.015 0.000 0.313 134 F C 1.683 177.312 175.800 -0.285 0.000 1.096 134 F CA 0.258 58.053 58.000 -0.342 0.000 1.219 134 F CB 0.246 39.043 39.000 -0.339 0.000 1.051 134 F HN 0.120 nan 8.300 nan 0.000 0.568 135 G N 1.089 109.717 108.800 -0.288 0.000 2.187 135 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.261 135 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.261 135 G C 0.320 175.138 174.900 -0.137 0.000 1.000 135 G CA 0.562 45.447 45.100 -0.359 0.000 0.718 135 G HN 0.301 nan 8.290 nan 0.000 0.519 136 T N 0.519 115.056 114.554 -0.027 0.000 2.902 136 T HA 0.457 4.798 4.350 -0.015 0.000 0.301 136 T C 0.621 175.401 174.700 0.133 0.000 1.012 136 T CA 0.452 62.591 62.100 0.065 0.000 1.151 136 T CB 1.293 70.219 68.868 0.096 0.000 0.946 136 T HN 0.345 nan 8.240 nan 0.000 0.542 137 I N 5.208 125.844 120.570 0.109 0.000 2.418 137 I HA 0.314 4.475 4.170 -0.015 0.000 0.287 137 I C -2.079 174.073 176.117 0.059 0.000 1.008 137 I CA -2.433 58.927 61.300 0.100 0.000 1.104 137 I CB 1.694 39.754 38.000 0.099 0.000 1.264 137 I HN 0.425 nan 8.210 nan 0.000 0.438 138 P HA 0.243 nan 4.420 nan 0.000 0.271 138 P C 0.750 178.072 177.300 0.036 0.000 1.216 138 P CA -0.068 63.071 63.100 0.064 0.000 0.776 138 P CB 0.800 32.586 31.700 0.142 0.000 0.881 139 E N 2.035 122.238 120.200 0.005 0.000 2.015 139 E HA -0.149 4.192 4.350 -0.015 0.000 0.191 139 E C 0.859 177.454 176.600 -0.009 0.000 0.991 139 E CA 1.243 57.639 56.400 -0.008 0.000 0.802 139 E CB -0.997 28.687 29.700 -0.026 0.000 0.759 139 E HN 0.717 nan 8.360 nan 0.000 0.447 140 D N 0.378 120.747 120.400 -0.052 0.000 2.525 140 D HA -0.054 4.577 4.640 -0.015 0.000 0.235 140 D C 1.409 177.764 176.300 0.092 0.000 1.137 140 D CA 0.841 54.824 54.000 -0.028 0.000 0.868 140 D CB 1.201 41.877 40.800 -0.207 0.000 1.180 140 D HN 0.307 nan 8.370 nan 0.000 0.465 141 S N 3.906 119.675 115.700 0.114 0.000 2.406 141 S HA -0.184 4.277 4.470 -0.015 0.000 0.228 141 S C 1.954 176.668 174.600 0.190 0.000 1.020 141 S CA 0.373 58.646 58.200 0.123 0.000 0.965 141 S CB -0.475 62.782 63.200 0.094 0.000 0.798 141 S HN 0.610 nan 8.310 nan 0.000 0.488 142 F N 1.574 121.614 119.950 0.150 0.000 2.102 142 F HA -0.022 4.496 4.527 -0.015 0.000 0.298 142 F C 1.961 177.939 175.800 0.296 0.000 1.105 142 F CA 1.402 59.527 58.000 0.208 0.000 1.239 142 F CB -0.674 38.463 39.000 0.229 0.000 0.991 142 F HN 0.156 nan 8.300 nan 0.000 0.474 143 Y N 0.766 121.124 120.300 0.096 0.000 2.165 143 Y HA -0.235 4.306 4.550 -0.015 0.000 0.286 143 Y C 2.503 178.304 175.900 -0.166 0.000 1.155 143 Y CA 1.861 59.961 58.100 0.001 0.000 1.164 143 Y CB -1.232 37.307 38.460 0.132 0.000 0.978 143 Y HN 0.103 nan 8.280 nan 0.000 0.513 144 K N 1.262 121.703 120.400 0.069 0.000 2.026 144 K HA -0.221 4.090 4.320 -0.015 0.000 0.208 144 K C 1.823 178.362 176.600 -0.102 0.000 1.048 144 K CA 2.108 58.381 56.287 -0.023 0.000 0.929 144 K CB -0.434 32.072 32.500 0.011 0.000 0.713 144 K HN 0.560 nan 8.250 nan 0.000 0.439 145 E N -1.001 119.134 120.200 -0.109 0.000 2.274 145 E HA -0.102 4.239 4.350 -0.015 0.000 0.194 145 E C 1.377 177.846 176.600 -0.219 0.000 0.996 145 E CA 1.379 57.699 56.400 -0.134 0.000 0.840 145 E CB -0.315 29.341 29.700 -0.074 0.000 0.772 145 E HN 0.216 nan 8.360 nan 0.000 0.491 146 T N 1.669 116.014 114.554 -0.348 0.000 2.777 146 T HA -0.112 4.229 4.350 -0.015 0.000 0.266 146 T C 1.714 176.204 174.700 -0.350 0.000 1.040 146 T CA 1.099 62.964 62.100 -0.390 0.000 1.141 146 T CB -0.235 68.304 68.868 -0.548 0.000 0.868 146 T HN 0.108 nan 8.240 nan 0.000 0.444 147 L N 2.079 123.095 121.223 -0.345 0.000 2.131 147 L HA -0.014 4.317 4.340 -0.015 0.000 0.210 147 L C 1.855 178.571 176.870 -0.257 0.000 1.092 147 L CA 1.511 56.152 54.840 -0.331 0.000 0.759 147 L CB -0.883 40.995 42.059 -0.301 0.000 0.903 147 L HN 0.079 nan 8.230 nan 0.000 0.435 148 N N 0.211 118.786 118.700 -0.208 0.000 2.137 148 N HA -0.270 4.461 4.740 -0.015 0.000 0.190 148 N C 1.769 177.190 175.510 -0.148 0.000 1.017 148 N CA 1.510 54.461 53.050 -0.165 0.000 0.859 148 N CB -0.199 38.216 38.487 -0.120 0.000 1.002 148 N HN 0.618 nan 8.380 nan 0.000 0.428 149 E N -0.469 119.643 120.200 -0.145 0.000 2.118 149 E HA -0.243 4.098 4.350 -0.015 0.000 0.195 149 E C 1.820 178.349 176.600 -0.119 0.000 0.992 149 E CA 0.966 57.307 56.400 -0.098 0.000 0.804 149 E CB -0.144 29.509 29.700 -0.078 0.000 0.741 149 E HN 0.491 nan 8.360 nan 0.000 0.458 150 Y N 0.830 120.885 120.300 -0.408 0.000 2.206 150 Y HA -0.063 4.478 4.550 -0.015 0.000 0.292 150 Y C 1.914 177.631 175.900 -0.305 0.000 1.123 150 Y CA 1.344 59.117 58.100 -0.544 0.000 1.142 150 Y CB -0.175 37.799 38.460 -0.809 0.000 1.006 150 Y HN -0.004 nan 8.280 nan 0.000 0.518 151 L N 0.183 121.204 121.223 -0.336 0.000 2.083 151 L HA -0.219 4.112 4.340 -0.015 0.000 0.209 151 L C 2.256 178.979 176.870 -0.245 0.000 1.083 151 L CA 1.744 56.368 54.840 -0.359 0.000 0.752 151 L CB -0.613 41.264 42.059 -0.303 0.000 0.899 151 L HN 0.327 nan 8.230 nan 0.000 0.433 152 E N -0.200 119.897 120.200 -0.171 0.000 2.118 152 E HA -0.216 4.125 4.350 -0.015 0.000 0.195 152 E C 2.129 178.682 176.600 -0.079 0.000 0.992 152 E CA 1.029 57.370 56.400 -0.099 0.000 0.804 152 E CB 0.048 29.713 29.700 -0.058 0.000 0.741 152 E HN 0.432 nan 8.360 nan 0.000 0.458 153 E N 0.942 121.093 120.200 -0.081 0.000 2.072 153 E HA -0.143 4.198 4.350 -0.015 0.000 0.191 153 E C 1.903 178.469 176.600 -0.056 0.000 0.985 153 E CA 0.870 57.274 56.400 0.006 0.000 0.801 153 E CB -0.121 29.698 29.700 0.198 0.000 0.750 153 E HN 0.230 nan 8.360 nan 0.000 0.452 154 K N 0.697 120.982 120.400 -0.191 0.000 2.097 154 K HA -0.045 4.266 4.320 -0.015 0.000 0.206 154 K C 2.091 178.629 176.600 -0.104 0.000 1.049 154 K CA 1.019 57.200 56.287 -0.176 0.000 0.933 154 K CB -0.146 32.188 32.500 -0.277 0.000 0.717 154 K HN 0.034 nan 8.250 nan 0.000 0.442 155 A N 1.229 123.991 122.820 -0.098 0.000 2.131 155 A HA -0.155 4.156 4.320 -0.015 0.000 0.220 155 A C 1.688 179.246 177.584 -0.044 0.000 1.158 155 A CA 1.244 53.244 52.037 -0.062 0.000 0.665 155 A CB -0.101 18.864 19.000 -0.058 0.000 0.795 155 A HN 0.220 nan 8.150 nan 0.000 0.460 156 Q N -1.531 118.244 119.800 -0.042 0.000 2.280 156 Q HA 0.209 4.540 4.340 -0.015 0.000 0.201 156 Q C 1.162 177.141 176.000 -0.035 0.000 0.890 156 Q CA 0.673 56.459 55.803 -0.029 0.000 0.947 156 Q CB 0.242 28.971 28.738 -0.015 0.000 1.081 156 Q HN 0.937 nan 8.270 nan 0.000 0.502 157 G N 1.443 110.215 108.800 -0.047 0.000 2.179 157 G HA2 -0.292 3.660 3.960 -0.015 0.000 0.260 157 G HA3 -0.292 3.660 3.960 -0.015 0.000 0.260 157 G C 0.017 174.868 174.900 -0.082 0.000 0.977 157 G CA 0.092 45.160 45.100 -0.053 0.000 0.641 157 G HN 0.291 nan 8.290 nan 0.000 0.533 158 K N 0.466 120.808 120.400 -0.097 0.000 2.326 158 K HA 0.525 4.836 4.320 -0.015 0.000 0.275 158 K C 0.471 176.896 176.600 -0.292 0.000 1.018 158 K CA -0.079 56.090 56.287 -0.196 0.000 0.962 158 K CB 0.485 32.896 32.500 -0.149 0.000 0.953 158 K HN 0.072 nan 8.250 nan 0.000 0.475 159 R N 1.894 122.128 120.500 -0.444 0.000 2.807 159 R HA 0.325 4.657 4.340 -0.015 0.000 0.276 159 R C -1.020 174.909 176.300 -0.618 0.000 0.979 159 R CA -0.839 55.049 56.100 -0.353 0.000 0.928 159 R CB 1.052 31.256 30.300 -0.160 0.000 1.191 159 R HN 0.594 nan 8.270 nan 0.000 0.471 160 Y N 1.331 121.567 120.300 -0.106 0.000 2.662 160 Y HA 0.279 4.819 4.550 -0.015 0.000 0.358 160 Y C -1.540 174.038 175.900 -0.537 0.000 1.041 160 Y CA -1.889 55.987 58.100 -0.373 0.000 1.184 160 Y CB 1.336 39.556 38.460 -0.401 0.000 1.114 160 Y HN 0.409 nan 8.280 nan 0.000 0.650 161 P HA -0.175 nan 4.420 nan 0.000 0.222 161 P C 1.435 178.488 177.300 -0.413 0.000 1.147 161 P CA 1.096 64.109 63.100 -0.145 0.000 0.790 161 P CB -0.191 31.562 31.700 0.087 0.000 0.780 162 F N -0.069 119.573 119.950 -0.513 0.000 2.449 162 F HA -0.037 4.481 4.527 -0.015 0.000 0.299 162 F C 1.028 176.688 175.800 -0.234 0.000 1.092 162 F CA 0.546 57.952 58.000 -0.991 0.000 1.446 162 F CB -1.491 37.226 39.000 -0.472 0.000 1.084 162 F HN -0.145 nan 8.300 nan 0.000 0.567 163 L N -2.132 118.879 121.223 -0.354 0.000 3.184 163 L HA 0.505 4.836 4.340 -0.015 0.000 0.283 163 L C -0.311 176.441 176.870 -0.197 0.000 1.218 163 L CA -0.781 54.026 54.840 -0.055 0.000 1.028 163 L CB -0.817 41.191 42.059 -0.085 0.000 1.400 163 L HN -0.080 nan 8.230 nan 0.000 0.591 164 E N 1.561 121.614 120.200 -0.246 0.000 2.283 164 E HA 0.429 4.771 4.350 -0.015 0.000 0.271 164 E C -2.329 173.977 176.600 -0.489 0.000 1.031 164 E CA -2.132 54.035 56.400 -0.389 0.000 0.868 164 E CB 0.705 30.260 29.700 -0.242 0.000 1.094 164 E HN 0.036 nan 8.360 nan 0.000 0.401 165 P HA -0.099 nan 4.420 nan 0.000 0.266 165 P C -0.380 176.803 177.300 -0.195 0.000 1.193 165 P CA 0.489 63.185 63.100 -0.674 0.000 0.770 165 P CB 0.428 31.764 31.700 -0.606 0.000 0.836 175 H N 3.485 122.476 119.070 -0.132 0.000 2.549 175 H HA 0.155 4.702 4.556 -0.015 0.000 0.253 175 H C -0.294 175.045 175.328 0.017 0.000 1.170 175 H CA -0.267 55.771 56.048 -0.017 0.000 0.943 175 H CB 0.160 29.897 29.762 -0.042 0.000 1.849 175 H HN 0.498 nan 8.280 nan 0.000 0.603 176 H N -0.067 118.971 119.070 -0.053 0.000 2.482 176 H HA 0.233 4.780 4.556 -0.015 0.000 0.344 176 H C 0.468 175.865 175.328 0.115 0.000 1.151 176 H CA 0.005 56.078 56.048 0.043 0.000 1.300 176 H CB 1.313 31.122 29.762 0.078 0.000 1.494 176 H HN 0.340 nan 8.280 nan 0.000 0.542 177 H N 0.000 119.134 119.070 0.106 0.000 2.539 177 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 177 H CA 0.000 56.090 56.048 0.070 0.000 1.023 177 H CB 0.000 29.781 29.762 0.031 0.000 1.292 177 H HN 0.000 nan 8.280 nan 0.000 0.496