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 3kod_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.465 55.300 0.275 0.000 0.988 1 M CB 0.000 32.717 32.600 0.194 0.000 1.302 2 R N 1.029 121.498 120.500 -0.053 0.000 2.621 2 R HA 0.927 5.268 4.340 0.002 0.000 0.284 2 R C -1.757 174.405 176.300 -0.231 0.000 0.998 2 R CA -0.976 54.958 56.100 -0.277 0.000 0.895 2 R CB 2.672 32.698 30.300 -0.457 0.000 1.195 2 R HN 1.222 nan 8.270 nan 0.000 0.450 3 V N 3.982 123.664 119.914 -0.387 0.000 2.524 3 V HA 0.299 4.421 4.120 0.002 0.000 0.297 3 V C -0.920 175.031 176.094 -0.239 0.000 1.035 3 V CA -0.667 61.505 62.300 -0.214 0.000 0.867 3 V CB 2.036 33.785 31.823 -0.124 0.000 1.004 3 V HN 0.508 nan 8.190 nan 0.000 0.426 4 V N 8.626 128.543 119.914 0.005 0.000 2.439 4 V HA 0.345 4.467 4.120 0.002 0.000 0.271 4 V C 0.329 176.554 176.094 0.218 0.000 1.040 4 V CA 0.186 62.568 62.300 0.137 0.000 1.002 4 V CB 0.863 32.781 31.823 0.159 0.000 1.000 4 V HN 0.672 nan 8.190 nan 0.000 0.477 5 I N 5.526 126.159 120.570 0.105 0.000 2.331 5 I HA 0.405 4.577 4.170 0.002 0.000 0.292 5 I C 0.095 176.270 176.117 0.097 0.000 0.998 5 I CA -0.202 61.144 61.300 0.077 0.000 1.267 5 I CB 1.307 39.315 38.000 0.013 0.000 1.386 5 I HN 0.575 nan 8.210 nan 0.000 0.476 6 Q N 5.202 125.060 119.800 0.096 0.000 2.333 6 Q HA 0.443 4.784 4.340 0.002 0.000 0.267 6 Q C -0.547 175.448 176.000 -0.010 0.000 1.012 6 Q CA -0.882 54.964 55.803 0.071 0.000 0.824 6 Q CB 2.546 31.379 28.738 0.159 0.000 1.290 6 Q HN 0.439 nan 8.270 nan 0.000 0.449 7 R N 1.488 121.942 120.500 -0.076 0.000 2.537 7 R HA 0.286 4.627 4.340 0.002 0.000 0.280 7 R C -0.578 175.683 176.300 -0.065 0.000 1.058 7 R CA -0.061 55.942 56.100 -0.162 0.000 1.057 7 R CB 0.372 30.461 30.300 -0.353 0.000 0.973 7 R HN 0.497 nan 8.270 nan 0.000 0.438 8 V N 0.669 120.576 119.914 -0.013 0.000 3.040 8 V HA 0.418 4.539 4.120 0.002 0.000 0.312 8 V C 0.108 176.206 176.094 0.007 0.000 1.115 8 V CA -0.879 61.419 62.300 -0.004 0.000 0.998 8 V CB 2.360 34.177 31.823 -0.010 0.000 1.042 8 V HN 0.810 nan 8.190 nan 0.000 0.433 9 K N 1.385 121.777 120.400 -0.013 0.000 2.379 9 K HA 0.526 4.847 4.320 0.002 0.000 0.194 9 K C 0.596 177.161 176.600 -0.057 0.000 1.031 9 K CA 0.824 57.093 56.287 -0.030 0.000 1.037 9 K CB 0.825 33.317 32.500 -0.013 0.000 0.824 9 K HN 1.172 nan 8.250 nan 0.000 0.516 10 G N 0.069 108.842 108.800 -0.045 0.000 2.404 10 G HA2 0.519 4.481 3.960 0.002 0.000 0.298 10 G HA3 0.519 4.481 3.960 0.002 0.000 0.298 10 G C -2.018 172.860 174.900 -0.035 0.000 1.577 10 G CA -0.458 44.613 45.100 -0.048 0.000 0.847 10 G HN 0.086 nan 8.290 nan 0.000 0.598 11 A N 0.054 122.849 122.820 -0.040 0.000 2.549 11 A HA 0.896 5.218 4.320 0.002 0.000 0.297 11 A C -1.276 176.287 177.584 -0.035 0.000 1.061 11 A CA -0.601 51.414 52.037 -0.037 0.000 0.690 11 A CB 1.479 20.446 19.000 -0.055 0.000 1.287 11 A HN 1.141 nan 8.150 nan 0.000 0.402 12 I N 1.860 122.414 120.570 -0.028 0.000 2.531 12 I HA 0.279 4.451 4.170 0.002 0.000 0.283 12 I C -0.909 175.195 176.117 -0.022 0.000 1.083 12 I CA -0.092 61.194 61.300 -0.023 0.000 1.071 12 I CB 1.711 39.702 38.000 -0.015 0.000 1.210 12 I HN 0.642 nan 8.210 nan 0.000 0.450 13 L N 5.880 127.089 121.223 -0.024 0.000 2.292 13 L HA 0.587 4.929 4.340 0.002 0.000 0.284 13 L C -0.309 176.553 176.870 -0.013 0.000 1.065 13 L CA 0.378 55.203 54.840 -0.025 0.000 0.806 13 L CB 1.006 43.050 42.059 -0.026 0.000 1.175 13 L HN 0.581 nan 8.230 nan 0.000 0.431 14 S N 3.134 118.825 115.700 -0.014 0.000 2.599 14 S HA 0.805 5.276 4.470 0.002 0.000 0.287 14 S C -0.980 173.627 174.600 0.011 0.000 1.105 14 S CA -0.593 57.609 58.200 0.004 0.000 0.899 14 S CB 2.243 65.450 63.200 0.011 0.000 1.100 14 S HN 0.554 nan 8.310 nan 0.000 0.482 15 V N -0.647 119.289 119.914 0.037 0.000 3.130 15 V HA 0.666 4.788 4.120 0.002 0.000 0.310 15 V C -0.725 175.422 176.094 0.089 0.000 1.158 15 V CA -1.463 60.878 62.300 0.069 0.000 1.029 15 V CB 1.486 33.344 31.823 0.059 0.000 1.057 15 V HN 0.793 nan 8.190 nan 0.000 0.436 16 R N 1.209 121.782 120.500 0.123 0.000 2.489 16 R HA 0.527 4.869 4.340 0.002 0.000 0.287 16 R C 0.551 176.884 176.300 0.056 0.000 1.053 16 R CA 0.630 56.783 56.100 0.089 0.000 1.036 16 R CB 0.626 30.977 30.300 0.084 0.000 0.966 16 R HN 1.030 nan 8.270 nan 0.000 0.432 27 L N 2.704 123.949 121.223 0.037 0.000 2.381 27 L HA 0.527 4.868 4.340 0.002 0.000 0.274 27 L C -0.376 176.513 176.870 0.033 0.000 0.988 27 L CA -0.743 54.124 54.840 0.046 0.000 0.824 27 L CB 1.816 43.908 42.059 0.056 0.000 1.263 27 L HN 0.457 nan 8.230 nan 0.000 0.410 28 E N 4.287 124.506 120.200 0.033 0.000 2.151 28 E HA 0.390 4.741 4.350 0.002 0.000 0.275 28 E C -0.753 175.860 176.600 0.022 0.000 0.936 28 E CA -0.760 55.654 56.400 0.024 0.000 0.777 28 E CB 1.464 31.178 29.700 0.023 0.000 1.108 28 E HN 0.546 nan 8.360 nan 0.000 0.401 29 I N 5.999 126.578 120.570 0.015 0.000 2.598 29 I HA -0.043 4.128 4.170 0.002 0.000 0.284 29 I C 1.138 177.260 176.117 0.009 0.000 1.140 29 I CA 0.463 61.769 61.300 0.009 0.000 1.420 29 I CB 0.353 38.355 38.000 0.005 0.000 1.387 29 I HN 0.599 nan 8.210 nan 0.000 0.553 30 I N 2.507 123.082 120.570 0.008 0.000 4.225 30 I HA 0.416 4.587 4.170 0.002 0.000 0.327 30 I C 0.142 176.263 176.117 0.007 0.000 1.422 30 I CA 0.036 61.343 61.300 0.011 0.000 1.150 30 I CB 0.717 38.729 38.000 0.020 0.000 1.192 30 I HN 0.421 nan 8.210 nan 0.000 0.440 31 S N 0.303 116.001 115.700 -0.002 0.000 2.606 31 S HA 0.493 4.965 4.470 0.002 0.000 0.290 31 S C -1.710 172.879 174.600 -0.020 0.000 1.103 31 S CA -0.434 57.760 58.200 -0.010 0.000 0.870 31 S CB 1.374 64.570 63.200 -0.008 0.000 1.077 31 S HN 0.385 nan 8.310 nan 0.000 0.448 32 E N 2.003 122.187 120.200 -0.026 0.000 2.321 32 E HA 0.590 4.941 4.350 0.002 0.000 0.278 32 E C -1.294 175.282 176.600 -0.041 0.000 0.902 32 E CA -0.659 55.722 56.400 -0.031 0.000 0.758 32 E CB 2.050 31.735 29.700 -0.025 0.000 1.213 32 E HN 0.715 nan 8.360 nan 0.000 0.426 33 I N -0.413 120.129 120.570 -0.047 0.000 2.647 33 I HA 0.587 4.758 4.170 0.002 0.000 0.295 33 I C -0.178 175.903 176.117 -0.060 0.000 1.078 33 I CA -0.856 60.410 61.300 -0.056 0.000 1.048 33 I CB 1.628 39.590 38.000 -0.064 0.000 1.239 33 I HN 0.162 nan 8.210 nan 0.000 0.421 34 K N 2.950 123.307 120.400 -0.072 0.000 3.206 34 K HA 0.313 4.634 4.320 0.002 0.000 0.284 34 K C 0.045 176.555 176.600 -0.149 0.000 1.082 34 K CA -0.297 55.935 56.287 -0.092 0.000 1.536 34 K CB -0.320 32.130 32.500 -0.084 0.000 1.993 34 K HN 0.657 nan 8.250 nan 0.000 0.646 35 N N 0.813 119.349 118.700 -0.273 0.000 2.412 35 N HA 0.151 4.892 4.740 0.002 0.000 0.254 35 N C 0.507 175.731 175.510 -0.478 0.000 1.232 35 N CA 1.183 53.951 53.050 -0.470 0.000 0.880 35 N CB 0.624 38.508 38.487 -1.004 0.000 1.076 35 N HN 0.584 nan 8.380 nan 0.000 0.458 36 G N 0.938 109.672 108.800 -0.111 0.000 2.441 36 G HA2 0.128 4.090 3.960 0.002 0.000 0.222 36 G HA3 0.128 4.090 3.960 0.002 0.000 0.222 36 G C -1.661 173.412 174.900 0.288 0.000 1.254 36 G CA -0.750 44.461 45.100 0.185 0.000 0.959 36 G HN 0.382 nan 8.290 nan 0.000 0.474 37 L N 0.602 121.938 121.223 0.189 0.000 2.342 37 L HA 0.786 5.128 4.340 0.002 0.000 0.271 37 L C -0.467 176.376 176.870 -0.045 0.000 1.008 37 L CA -0.932 53.955 54.840 0.078 0.000 0.818 37 L CB 2.174 44.289 42.059 0.094 0.000 1.296 37 L HN 0.633 nan 8.230 nan 0.000 0.427 38 I N 1.575 122.076 120.570 -0.114 0.000 2.389 38 I HA 0.318 4.490 4.170 0.002 0.000 0.288 38 I C -0.564 175.313 176.117 -0.400 0.000 0.999 38 I CA -0.218 60.905 61.300 -0.295 0.000 1.129 38 I CB 1.030 38.789 38.000 -0.402 0.000 1.288 38 I HN 0.680 nan 8.210 nan 0.000 0.444 39 C N 7.156 126.236 119.300 -0.367 0.000 2.626 39 C HA 0.376 4.838 4.460 0.002 0.000 0.356 39 C C -0.054 174.855 174.990 -0.135 0.000 1.398 39 C CA -0.913 57.995 59.018 -0.183 0.000 1.678 39 C CB -2.268 25.435 27.740 -0.062 0.000 2.430 39 C HN 0.630 nan 8.230 nan 0.000 0.561 40 F N 1.618 121.564 119.950 -0.005 0.000 2.417 40 F HA 0.021 4.550 4.527 0.003 0.000 0.412 40 F C 0.483 176.283 175.800 0.000 0.000 0.964 40 F CA 0.159 58.155 58.000 -0.007 0.000 1.081 40 F CB -0.149 38.827 39.000 -0.041 0.000 0.909 40 F HN 0.244 nan 8.300 nan 0.000 0.522 41 L N 3.928 125.269 121.223 0.196 0.000 2.317 41 L HA 0.799 5.141 4.340 0.002 0.000 0.281 41 L C 0.075 177.066 176.870 0.201 0.000 1.024 41 L CA -0.653 54.292 54.840 0.176 0.000 0.810 41 L CB 1.659 43.845 42.059 0.212 0.000 1.240 41 L HN 0.582 nan 8.230 nan 0.000 0.427 42 G N 5.523 114.432 108.800 0.182 0.000 2.644 42 G HA2 0.590 4.551 3.960 0.002 0.000 0.300 42 G HA3 0.590 4.551 3.960 0.002 0.000 0.300 42 G C -1.000 174.242 174.900 0.570 0.000 1.395 42 G CA -0.389 44.895 45.100 0.306 0.000 0.964 42 G HN 0.537 nan 8.290 nan 0.000 0.511 43 I N 2.391 123.319 120.570 0.596 0.000 2.396 43 I HA 0.259 4.431 4.170 0.002 0.000 0.292 43 I C 0.637 176.982 176.117 0.381 0.000 0.999 43 I CA -0.904 60.727 61.300 0.553 0.000 1.310 43 I CB 1.218 39.531 38.000 0.522 0.000 1.404 43 I HN 0.412 nan 8.210 nan 0.000 0.496 44 H N 5.352 124.490 119.070 0.114 0.000 2.505 44 H HA 0.216 4.774 4.556 0.002 0.000 0.351 44 H C 1.026 176.292 175.328 -0.103 0.000 1.151 44 H CA 0.310 56.146 56.048 -0.353 0.000 1.339 44 H CB 1.495 31.150 29.762 -0.178 0.000 1.483 44 H HN 0.730 nan 8.280 nan 0.000 0.558 45 K N 3.230 123.433 120.400 -0.328 0.000 2.077 45 K HA -0.212 4.109 4.320 0.002 0.000 0.213 45 K C 1.059 177.756 176.600 0.162 0.000 1.051 45 K CA 2.212 58.462 56.287 -0.062 0.000 0.929 45 K CB -0.502 31.905 32.500 -0.155 0.000 0.715 45 K HN 0.721 nan 8.250 nan 0.000 0.451 46 N N 0.926 119.909 118.700 0.471 0.000 2.273 46 N HA 0.096 4.838 4.740 0.002 0.000 0.231 46 N C -1.033 174.587 175.510 0.184 0.000 1.134 46 N CA -0.317 52.872 53.050 0.232 0.000 0.856 46 N CB 0.413 39.001 38.487 0.169 0.000 1.068 46 N HN 0.422 nan 8.380 nan 0.000 0.510 47 D N 1.520 122.071 120.400 0.253 0.000 2.455 47 D HA 0.034 4.675 4.640 0.002 0.000 0.241 47 D C 0.828 177.207 176.300 0.131 0.000 1.138 47 D CA 0.716 54.900 54.000 0.307 0.000 0.877 47 D CB 0.960 42.076 40.800 0.526 0.000 1.187 47 D HN 0.239 nan 8.370 nan 0.000 0.451 48 T N -1.047 113.660 114.554 0.255 0.000 2.932 48 T HA 0.154 4.505 4.350 0.002 0.000 0.289 48 T C 1.184 176.232 174.700 0.581 0.000 1.039 48 T CA -0.996 61.247 62.100 0.239 0.000 1.024 48 T CB 1.103 70.070 68.868 0.164 0.000 1.090 48 T HN 0.556 nan 8.240 nan 0.000 0.496 49 W N 1.378 122.902 121.300 0.375 0.000 2.308 49 W HA -0.223 4.439 4.660 0.003 0.000 0.301 49 W C 1.593 178.228 176.519 0.194 0.000 1.220 49 W CA 1.720 59.285 57.345 0.367 0.000 1.240 49 W CB 0.065 29.668 29.460 0.239 0.000 1.142 49 W HN 0.834 nan 8.180 nan 0.000 0.521 50 E N 0.626 120.945 120.200 0.198 0.000 2.068 50 E HA -0.283 4.069 4.350 0.002 0.000 0.207 50 E C 1.447 178.035 176.600 -0.020 0.000 1.032 50 E CA 1.917 58.337 56.400 0.032 0.000 0.839 50 E CB -1.234 28.499 29.700 0.054 0.000 0.758 50 E HN 0.398 nan 8.360 nan 0.000 0.457 51 D N 1.072 121.528 120.400 0.093 0.000 2.242 51 D HA -0.234 4.407 4.640 0.002 0.000 0.193 51 D C 1.943 178.231 176.300 -0.019 0.000 1.005 51 D CA 2.211 56.283 54.000 0.120 0.000 0.856 51 D CB -0.489 40.467 40.800 0.260 0.000 1.001 51 D HN 0.245 nan 8.370 nan 0.000 0.452 52 A N 0.802 123.542 122.820 -0.133 0.000 1.927 52 A HA -0.221 4.101 4.320 0.002 0.000 0.220 52 A C 2.549 179.792 177.584 -0.569 0.000 1.185 52 A CA 1.598 53.375 52.037 -0.433 0.000 0.639 52 A CB -1.076 17.467 19.000 -0.761 0.000 0.820 52 A HN 0.265 nan 8.150 nan 0.000 0.451 53 L N -2.272 118.536 121.223 -0.692 0.000 2.089 53 L HA -0.261 4.080 4.340 0.002 0.000 0.213 53 L C 2.557 179.278 176.870 -0.247 0.000 1.079 53 L CA 1.980 56.486 54.840 -0.557 0.000 0.758 53 L CB -0.568 41.208 42.059 -0.471 0.000 0.891 53 L HN 0.589 nan 8.230 nan 0.000 0.433 54 Y N -0.004 120.129 120.300 -0.277 0.000 2.153 54 Y HA -0.221 4.331 4.550 0.002 0.000 0.289 54 Y C 2.440 178.236 175.900 -0.173 0.000 1.127 54 Y CA 1.037 59.032 58.100 -0.176 0.000 1.131 54 Y CB -0.161 38.236 38.460 -0.106 0.000 0.995 54 Y HN -0.058 nan 8.280 nan 0.000 0.505 55 I N 0.800 121.251 120.570 -0.198 0.000 2.068 55 I HA -0.386 3.786 4.170 0.002 0.000 0.238 55 I C 2.585 178.538 176.117 -0.274 0.000 1.046 55 I CA 1.788 62.938 61.300 -0.249 0.000 1.306 55 I CB -1.620 36.275 38.000 -0.175 0.000 1.023 55 I HN 0.277 nan 8.210 nan 0.000 0.399 56 I N 0.379 120.686 120.570 -0.438 0.000 2.185 56 I HA -0.388 3.784 4.170 0.002 0.000 0.246 56 I C 3.015 178.962 176.117 -0.283 0.000 1.088 56 I CA 2.215 63.124 61.300 -0.652 0.000 1.347 56 I CB -0.824 36.621 38.000 -0.925 0.000 1.041 56 I HN 0.323 nan 8.210 nan 0.000 0.415 57 R N 0.694 121.057 120.500 -0.228 0.000 2.127 57 R HA -0.046 4.296 4.340 0.002 0.000 0.217 57 R C 2.124 178.343 176.300 -0.135 0.000 1.074 57 R CA 0.799 56.821 56.100 -0.130 0.000 0.991 57 R CB -0.718 29.546 30.300 -0.060 0.000 0.895 57 R HN 0.194 nan 8.270 nan 0.000 0.450 58 K N 0.456 120.699 120.400 -0.261 0.000 2.002 58 K HA -0.070 4.252 4.320 0.002 0.000 0.209 58 K C 2.319 178.861 176.600 -0.096 0.000 1.048 58 K CA 1.480 57.615 56.287 -0.253 0.000 0.930 58 K CB -1.022 31.214 32.500 -0.441 0.000 0.714 58 K HN 0.478 nan 8.250 nan 0.000 0.438 59 C N 1.113 120.395 119.300 -0.031 0.000 2.359 59 C HA -0.156 4.306 4.460 0.002 0.000 0.277 59 C C 2.844 177.890 174.990 0.093 0.000 1.192 59 C CA 0.913 59.983 59.018 0.087 0.000 1.759 59 C CB -1.213 26.693 27.740 0.276 0.000 2.038 59 C HN 0.415 nan 8.230 nan 0.000 0.448 60 L N 0.743 122.033 121.223 0.111 0.000 2.191 60 L HA -0.109 4.232 4.340 0.002 0.000 0.212 60 L C 1.869 178.714 176.870 -0.042 0.000 1.103 60 L CA 1.333 56.172 54.840 -0.001 0.000 0.769 60 L CB -0.586 41.461 42.059 -0.020 0.000 0.908 60 L HN 0.536 nan 8.230 nan 0.000 0.438 61 N N -0.646 118.047 118.700 -0.011 0.000 2.184 61 N HA 0.211 4.952 4.740 0.002 0.000 0.206 61 N C 0.266 175.793 175.510 0.027 0.000 1.151 61 N CA -0.013 53.032 53.050 -0.009 0.000 0.878 61 N CB 0.933 39.408 38.487 -0.020 0.000 1.014 61 N HN 0.217 nan 8.380 nan 0.000 0.512 62 L N 2.170 123.420 121.223 0.045 0.000 2.418 62 L HA 0.171 4.512 4.340 0.002 0.000 0.274 62 L C 0.511 177.479 176.870 0.164 0.000 1.135 62 L CA -0.044 54.839 54.840 0.072 0.000 0.870 62 L CB 0.476 42.560 42.059 0.041 0.000 1.154 62 L HN -0.224 nan 8.230 nan 0.000 0.462 63 R N 5.428 126.029 120.500 0.169 0.000 2.351 63 R HA 0.179 4.521 4.340 0.002 0.000 0.321 63 R C 0.338 176.838 176.300 0.334 0.000 1.182 63 R CA 0.027 56.275 56.100 0.248 0.000 1.011 63 R CB 0.250 30.665 30.300 0.191 0.000 1.048 63 R HN 0.655 nan 8.270 nan 0.000 0.490 64 L N 1.215 122.667 121.223 0.380 0.000 2.858 64 L HA 0.303 4.644 4.340 0.002 0.000 0.251 64 L C 0.141 176.929 176.870 -0.137 0.000 1.149 64 L CA -0.308 54.634 54.840 0.170 0.000 0.955 64 L CB 0.272 42.251 42.059 -0.133 0.000 1.289 64 L HN 0.464 nan 8.230 nan 0.000 0.542 65 W N 1.010 122.337 121.300 0.044 0.000 2.570 65 W HA 0.329 4.990 4.660 0.002 0.000 0.337 65 W C 0.066 176.529 176.519 -0.094 0.000 1.067 65 W CA -0.850 56.475 57.345 -0.034 0.000 1.229 65 W CB 1.241 30.725 29.460 0.040 0.000 1.355 65 W HN -0.056 nan 8.180 nan 0.000 0.555 66 N N 1.621 120.343 118.700 0.035 0.000 2.260 66 N HA -0.060 4.682 4.740 0.002 0.000 0.230 66 N C -0.533 175.010 175.510 0.056 0.000 1.323 66 N CA 0.416 53.452 53.050 -0.024 0.000 0.897 66 N CB 0.262 38.704 38.487 -0.075 0.000 1.146 66 N HN 0.396 nan 8.380 nan 0.000 0.460 67 N N -0.107 118.605 118.700 0.021 0.000 2.594 67 N HA 0.091 4.833 4.740 0.002 0.000 0.280 67 N C -1.040 174.473 175.510 0.005 0.000 1.156 67 N CA -0.406 52.655 53.050 0.019 0.000 0.831 67 N CB 0.630 39.128 38.487 0.019 0.000 1.379 67 N HN 0.340 nan 8.380 nan 0.000 0.536 68 D N 1.144 121.545 120.400 0.002 0.000 3.899 68 D HA -0.374 4.268 4.640 0.002 0.000 0.146 68 D C 0.617 176.910 176.300 -0.011 0.000 0.820 68 D CA 1.249 55.247 54.000 -0.003 0.000 1.056 68 D CB -0.546 40.253 40.800 -0.002 0.000 0.474 68 D HN 0.612 nan 8.370 nan 0.000 0.457 69 N N 1.949 120.644 118.700 -0.008 0.000 2.205 69 N HA -0.086 4.655 4.740 0.002 0.000 0.186 69 N C 0.996 176.495 175.510 -0.018 0.000 1.015 69 N CA 1.751 54.794 53.050 -0.012 0.000 0.862 69 N CB -0.247 38.239 38.487 -0.001 0.000 0.986 69 N HN 0.607 nan 8.380 nan 0.000 0.429 70 K N 2.502 122.897 120.400 -0.008 0.000 2.278 70 K HA 0.197 4.518 4.320 0.002 0.000 0.289 70 K C 0.326 176.908 176.600 -0.029 0.000 1.080 70 K CA -0.340 55.950 56.287 0.005 0.000 0.934 70 K CB -0.905 31.610 32.500 0.026 0.000 1.093 70 K HN 0.231 nan 8.250 nan 0.000 0.459 71 T N -0.686 113.825 114.554 -0.071 0.000 2.860 71 T HA 0.322 4.673 4.350 0.002 0.000 0.299 71 T C -0.000 174.610 174.700 -0.149 0.000 1.045 71 T CA -0.236 61.690 62.100 -0.291 0.000 1.071 71 T CB -0.215 68.410 68.868 -0.404 0.000 0.985 71 T HN 0.915 nan 8.240 nan 0.000 0.537 72 W N 0.612 121.930 121.300 0.030 0.000 6.860 72 W HA -0.146 4.515 4.660 0.002 0.000 0.428 72 W C 0.460 177.012 176.519 0.054 0.000 1.769 72 W CA 0.833 58.199 57.345 0.036 0.000 1.101 72 W CB -1.751 27.716 29.460 0.011 0.000 2.946 72 W HN 1.017 nan 8.180 nan 0.000 1.441 73 D N 0.119 120.635 120.400 0.194 0.000 2.602 73 D HA 0.163 4.804 4.640 0.002 0.000 0.284 73 D C 1.221 177.602 176.300 0.136 0.000 1.065 73 D CA 1.125 55.211 54.000 0.144 0.000 0.923 73 D CB 0.319 41.171 40.800 0.086 0.000 1.373 73 D HN 0.141 nan 8.370 nan 0.000 0.492 74 K N 0.255 120.755 120.400 0.167 0.000 2.156 74 K HA 0.612 4.933 4.320 0.002 0.000 0.254 74 K C -0.308 176.418 176.600 0.210 0.000 0.950 74 K CA -0.630 55.728 56.287 0.119 0.000 0.849 74 K CB 0.577 33.094 32.500 0.028 0.000 1.100 74 K HN 0.419 nan 8.250 nan 0.000 0.434 75 N N -0.196 118.569 118.700 0.108 0.000 2.476 75 N HA 0.254 4.996 4.740 0.002 0.000 0.275 75 N C 0.959 176.481 175.510 0.020 0.000 1.190 75 N CA -0.185 52.956 53.050 0.152 0.000 0.977 75 N CB 1.344 39.868 38.487 0.062 0.000 1.200 75 N HN 0.385 nan 8.380 nan 0.000 0.515 76 V N 0.262 120.250 119.914 0.123 0.000 2.250 76 V HA -0.329 3.792 4.120 0.002 0.000 0.250 76 V C 2.590 178.541 176.094 -0.239 0.000 1.060 76 V CA 3.444 65.682 62.300 -0.104 0.000 1.030 76 V CB -1.388 30.538 31.823 0.171 0.000 0.643 76 V HN 0.896 nan 8.190 nan 0.000 0.445 77 K N -0.472 119.763 120.400 -0.274 0.000 2.044 77 K HA -0.314 4.008 4.320 0.002 0.000 0.210 77 K C 1.855 178.326 176.600 -0.214 0.000 1.049 77 K CA 2.226 58.304 56.287 -0.348 0.000 0.927 77 K CB -1.595 30.628 32.500 -0.462 0.000 0.713 77 K HN 0.759 nan 8.250 nan 0.000 0.443 78 D N 0.003 120.276 120.400 -0.212 0.000 2.271 78 D HA -0.099 4.542 4.640 0.002 0.000 0.207 78 D C 1.304 177.432 176.300 -0.287 0.000 0.983 78 D CA 1.208 55.092 54.000 -0.193 0.000 0.878 78 D CB 0.066 40.775 40.800 -0.151 0.000 0.920 78 D HN 0.534 nan 8.370 nan 0.000 0.479 79 L N -0.272 120.661 121.223 -0.484 0.000 2.808 79 L HA 0.173 4.514 4.340 0.002 0.000 0.246 79 L C 0.025 176.465 176.870 -0.717 0.000 1.153 79 L CA -0.284 54.094 54.840 -0.770 0.000 0.956 79 L CB 0.051 41.245 42.059 -1.442 0.000 1.270 79 L HN -0.160 nan 8.230 nan 0.000 0.528 80 N N 0.821 119.325 118.700 -0.327 0.000 2.671 80 N HA -0.215 4.526 4.740 0.002 0.000 0.261 80 N C -1.073 174.448 175.510 0.019 0.000 1.053 80 N CA 0.907 53.911 53.050 -0.078 0.000 0.732 80 N CB -0.725 37.719 38.487 -0.072 0.000 0.887 80 N HN 0.199 nan 8.380 nan 0.000 0.546 81 Y N 0.458 120.753 120.300 -0.008 0.000 2.602 81 Y HA 0.440 4.991 4.550 0.002 0.000 0.330 81 Y C 1.053 176.981 175.900 0.046 0.000 1.114 81 Y CA -1.109 56.955 58.100 -0.060 0.000 1.182 81 Y CB 0.984 39.308 38.460 -0.226 0.000 1.305 81 Y HN 0.049 nan 8.280 nan 0.000 0.502 82 E N 0.656 120.949 120.200 0.154 0.000 2.250 82 E HA 0.592 4.944 4.350 0.002 0.000 0.269 82 E C -1.511 175.116 176.600 0.046 0.000 1.018 82 E CA -0.632 55.800 56.400 0.054 0.000 0.873 82 E CB 1.093 30.776 29.700 -0.028 0.000 1.134 82 E HN 0.215 nan 8.360 nan 0.000 0.403 83 L N 1.881 123.085 121.223 -0.032 0.000 2.362 83 L HA 0.364 4.705 4.340 0.002 0.000 0.275 83 L C -1.166 175.610 176.870 -0.156 0.000 0.998 83 L CA -0.653 54.120 54.840 -0.112 0.000 0.820 83 L CB 1.123 43.036 42.059 -0.243 0.000 1.270 83 L HN 0.372 nan 8.230 nan 0.000 0.415 84 L N 4.947 126.081 121.223 -0.149 0.000 2.264 84 L HA 0.575 4.917 4.340 0.002 0.000 0.289 84 L C -0.794 175.966 176.870 -0.184 0.000 1.044 84 L CA 0.063 54.812 54.840 -0.150 0.000 0.807 84 L CB 0.403 42.377 42.059 -0.143 0.000 1.192 84 L HN 0.315 nan 8.230 nan 0.000 0.425 85 I N 6.761 127.253 120.570 -0.131 0.000 2.339 85 I HA 0.465 4.637 4.170 0.002 0.000 0.290 85 I C -0.130 176.034 176.117 0.079 0.000 0.994 85 I CA -0.510 60.745 61.300 -0.074 0.000 1.191 85 I CB 1.308 39.259 38.000 -0.082 0.000 1.343 85 I HN 0.295 nan 8.210 nan 0.000 0.458 86 V N 4.158 124.111 119.914 0.065 0.000 2.914 86 V HA 0.402 4.523 4.120 0.002 0.000 0.314 86 V C 0.127 176.344 176.094 0.206 0.000 1.084 86 V CA -0.742 61.624 62.300 0.110 0.000 0.963 86 V CB 2.500 34.285 31.823 -0.063 0.000 1.025 86 V HN 0.792 nan 8.190 nan 0.000 0.432 87 S N 2.235 117.980 115.700 0.075 0.000 2.399 87 S HA 0.396 4.868 4.470 0.002 0.000 0.301 87 S C -0.474 174.086 174.600 -0.067 0.000 1.093 87 S CA -0.290 57.880 58.200 -0.049 0.000 1.077 87 S CB 0.250 63.084 63.200 -0.610 0.000 0.980 87 S HN 0.645 nan 8.310 nan 0.000 0.494 88 Q N 4.606 124.430 119.800 0.040 0.000 2.607 88 Q HA 0.316 4.658 4.340 0.002 0.000 0.247 88 Q C 0.211 176.194 176.000 -0.029 0.000 1.033 88 Q CA -0.653 55.126 55.803 -0.041 0.000 0.769 88 Q CB 0.041 28.807 28.738 0.047 0.000 1.169 88 Q HN 0.791 nan 8.270 nan 0.000 0.508 89 F N 0.578 120.482 119.950 -0.078 0.000 2.451 89 F HA 0.052 4.580 4.527 0.002 0.000 0.299 89 F C 1.454 177.233 175.800 -0.036 0.000 1.101 89 F CA 1.223 59.207 58.000 -0.027 0.000 1.436 89 F CB -0.651 38.273 39.000 -0.128 0.000 1.074 89 F HN 0.391 nan 8.300 nan 0.000 0.553 90 T N -1.165 113.086 114.554 -0.505 0.000 3.160 90 T HA 0.077 4.428 4.350 0.002 0.000 0.257 90 T C 1.692 176.445 174.700 0.089 0.000 1.147 90 T CA 0.557 62.485 62.100 -0.287 0.000 1.064 90 T CB -0.783 67.772 68.868 -0.520 0.000 0.949 90 T HN 0.508 nan 8.240 nan 0.000 0.526 91 L N -0.484 120.746 121.223 0.012 0.000 2.141 91 L HA 0.180 4.522 4.340 0.002 0.000 0.209 91 L C 0.493 177.284 176.870 -0.131 0.000 1.094 91 L CA 0.888 55.672 54.840 -0.094 0.000 0.763 91 L CB -0.291 41.639 42.059 -0.216 0.000 0.908 91 L HN 0.335 nan 8.230 nan 0.000 0.437 92 F N 0.193 120.281 119.950 0.230 0.000 2.606 92 F HA 0.275 4.803 4.527 0.002 0.000 0.347 92 F C 1.067 177.056 175.800 0.316 0.000 1.207 92 F CA -0.542 57.594 58.000 0.228 0.000 1.306 92 F CB -0.054 39.061 39.000 0.192 0.000 1.657 92 F HN -0.178 nan 8.300 nan 0.000 0.606 93 G N 1.167 110.170 108.800 0.338 0.000 2.696 93 G HA2 0.069 4.030 3.960 0.002 0.000 0.329 93 G HA3 0.069 4.030 3.960 0.002 0.000 0.329 93 G C -0.321 174.574 174.900 -0.007 0.000 0.973 93 G CA -0.615 44.594 45.100 0.182 0.000 1.257 93 G HN 0.306 nan 8.290 nan 0.000 0.456 94 N N 1.755 120.397 118.700 -0.096 0.000 2.416 94 N HA 0.129 4.870 4.740 0.002 0.000 0.271 94 N C 1.265 176.692 175.510 -0.139 0.000 1.245 94 N CA 0.403 53.401 53.050 -0.087 0.000 0.940 94 N CB 0.738 39.170 38.487 -0.093 0.000 1.175 94 N HN 0.388 nan 8.380 nan 0.000 0.483 95 T N -1.213 113.295 114.554 -0.077 0.000 3.209 95 T HA 0.217 4.568 4.350 0.002 0.000 0.295 95 T C 1.625 176.298 174.700 -0.045 0.000 0.977 95 T CA 0.160 62.215 62.100 -0.075 0.000 0.922 95 T CB -0.025 68.806 68.868 -0.061 0.000 1.152 95 T HN 0.349 nan 8.240 nan 0.000 0.527 96 K N 2.010 122.392 120.400 -0.031 0.000 2.020 96 K HA 0.206 4.527 4.320 0.002 0.000 0.212 96 K C 1.384 177.973 176.600 -0.019 0.000 1.050 96 K CA 1.908 58.185 56.287 -0.016 0.000 0.929 96 K CB -1.441 31.057 32.500 -0.002 0.000 0.714 96 K HN 0.932 nan 8.250 nan 0.000 0.443 97 K N 0.278 120.665 120.400 -0.023 0.000 2.265 97 K HA 0.570 4.892 4.320 0.002 0.000 0.267 97 K C 0.644 177.225 176.600 -0.031 0.000 0.994 97 K CA -0.132 56.142 56.287 -0.020 0.000 0.860 97 K CB -0.042 32.451 32.500 -0.011 0.000 1.099 97 K HN 1.881 nan 8.250 nan 0.000 0.448 98 G N 1.436 110.221 108.800 -0.026 0.000 2.764 98 G HA2 -0.203 3.759 3.960 0.002 0.000 0.686 98 G HA3 -0.203 3.759 3.960 0.002 0.000 0.686 98 G C -0.044 174.835 174.900 -0.035 0.000 1.258 98 G CA -0.224 44.860 45.100 -0.027 0.000 0.846 98 G HN 1.050 nan 8.290 nan 0.000 0.596 99 N N 0.466 119.151 118.700 -0.026 0.000 2.542 99 N HA 0.236 4.978 4.740 0.002 0.000 0.234 99 N C 0.208 175.703 175.510 -0.025 0.000 1.257 99 N CA 0.483 53.519 53.050 -0.025 0.000 0.883 99 N CB 0.413 38.891 38.487 -0.015 0.000 1.197 99 N HN 0.579 nan 8.380 nan 0.000 0.488 100 K N 1.234 121.609 120.400 -0.042 0.000 2.578 100 K HA 0.345 4.667 4.320 0.002 0.000 0.250 100 K C -2.740 173.790 176.600 -0.117 0.000 0.955 100 K CA -2.055 54.201 56.287 -0.051 0.000 0.825 100 K CB 1.617 34.098 32.500 -0.032 0.000 1.151 100 K HN -0.096 nan 8.250 nan 0.000 0.432 101 P HA 0.148 nan 4.420 nan 0.000 0.273 101 P C -1.327 175.599 177.300 -0.623 0.000 1.250 101 P CA -0.257 62.615 63.100 -0.380 0.000 0.793 101 P CB 0.541 32.012 31.700 -0.383 0.000 1.011 102 D N -0.394 119.482 120.400 -0.874 0.000 2.936 102 D HA 0.359 5.000 4.640 0.002 0.000 0.238 102 D C -1.735 174.030 176.300 -0.892 0.000 1.248 102 D CA -0.431 53.074 54.000 -0.826 0.000 0.903 102 D CB 0.497 40.987 40.800 -0.516 0.000 1.544 102 D HN 0.061 nan 8.370 nan 0.000 0.543 103 F N 3.628 123.424 119.950 -0.257 0.000 2.471 103 F HA 0.338 4.867 4.527 0.003 0.000 0.318 103 F C 1.024 176.758 175.800 -0.111 0.000 1.308 103 F CA -0.599 57.354 58.000 -0.079 0.000 1.162 103 F CB 0.568 39.625 39.000 0.095 0.000 1.383 103 F HN 0.395 nan 8.300 nan 0.000 0.552 104 H N 0.053 119.173 119.070 0.084 0.000 2.379 104 H HA 0.191 4.748 4.556 0.002 0.000 0.308 104 H C 2.078 177.356 175.328 -0.084 0.000 1.047 104 H CA 0.797 56.846 56.048 0.002 0.000 1.371 104 H CB -0.247 29.509 29.762 -0.011 0.000 1.449 104 H HN 0.371 nan 8.280 nan 0.000 0.564 105 L N 1.219 122.432 121.223 -0.017 0.000 2.651 105 L HA -0.041 4.300 4.340 0.002 0.000 0.236 105 L C 0.849 177.286 176.870 -0.722 0.000 1.173 105 L CA 0.308 54.938 54.840 -0.350 0.000 0.843 105 L CB -0.318 41.569 42.059 -0.288 0.000 0.964 105 L HN 0.096 nan 8.230 nan 0.000 0.454 106 A N 0.559 123.167 122.820 -0.353 0.000 2.294 106 A HA 0.227 4.549 4.320 0.002 0.000 0.316 106 A C 0.326 177.822 177.584 -0.147 0.000 1.359 106 A CA -0.532 51.324 52.037 -0.301 0.000 0.956 106 A CB 0.138 19.178 19.000 0.067 0.000 1.155 106 A HN 0.125 nan 8.150 nan 0.000 0.544 107 K N 1.921 122.240 120.400 -0.135 0.000 2.578 107 K HA -0.097 4.225 4.320 0.002 0.000 0.279 107 K C 0.349 176.970 176.600 0.035 0.000 0.983 107 K CA 0.473 56.755 56.287 -0.008 0.000 1.078 107 K CB 0.451 33.001 32.500 0.083 0.000 0.852 107 K HN 0.809 nan 8.250 nan 0.000 0.490 108 E N 5.675 125.891 120.200 0.027 0.000 2.354 108 E HA 0.041 4.393 4.350 0.002 0.000 0.269 108 E C -1.861 174.795 176.600 0.094 0.000 1.036 108 E CA -1.870 54.544 56.400 0.025 0.000 0.876 108 E CB 0.971 30.676 29.700 0.008 0.000 1.009 108 E HN 0.371 nan 8.360 nan 0.000 0.416 109 P HA -0.285 nan 4.420 nan 0.000 0.229 109 P C 0.636 178.047 177.300 0.185 0.000 1.147 109 P CA 1.885 65.141 63.100 0.260 0.000 0.949 109 P CB 0.143 31.954 31.700 0.185 0.000 0.786 110 N N -0.779 117.973 118.700 0.087 0.000 2.135 110 N HA -0.116 4.625 4.740 0.002 0.000 0.186 110 N C 1.670 177.193 175.510 0.022 0.000 1.027 110 N CA 1.239 54.307 53.050 0.029 0.000 0.849 110 N CB -0.823 37.676 38.487 0.020 0.000 1.002 110 N HN 0.289 nan 8.380 nan 0.000 0.425 111 E N 1.263 121.488 120.200 0.041 0.000 2.110 111 E HA -0.009 4.342 4.350 0.002 0.000 0.193 111 E C 1.949 178.616 176.600 0.112 0.000 0.988 111 E CA 1.130 57.554 56.400 0.041 0.000 0.804 111 E CB -0.278 29.430 29.700 0.014 0.000 0.745 111 E HN 0.377 nan 8.360 nan 0.000 0.458 112 A N 1.060 123.981 122.820 0.167 0.000 1.825 112 A HA -0.147 4.174 4.320 0.002 0.000 0.214 112 A C 2.197 179.888 177.584 0.179 0.000 1.206 112 A CA 1.395 53.621 52.037 0.315 0.000 0.609 112 A CB -1.026 18.238 19.000 0.441 0.000 0.851 112 A HN 0.289 nan 8.150 nan 0.000 0.445 113 L N 0.379 121.451 121.223 -0.253 0.000 2.085 113 L HA -0.267 4.074 4.340 0.002 0.000 0.218 113 L C 2.280 179.004 176.870 -0.243 0.000 1.080 113 L CA 2.858 57.164 54.840 -0.890 0.000 0.776 113 L CB -0.630 40.956 42.059 -0.788 0.000 0.891 113 L HN 0.626 nan 8.230 nan 0.000 0.437 114 I N -3.118 117.425 120.570 -0.045 0.000 2.233 114 I HA -0.146 4.025 4.170 0.002 0.000 0.243 114 I C 2.236 178.473 176.117 0.200 0.000 1.093 114 I CA 1.462 62.793 61.300 0.051 0.000 1.380 114 I CB -0.824 37.193 38.000 0.029 0.000 1.067 114 I HN 0.187 nan 8.210 nan 0.000 0.413 115 F N 0.977 120.977 119.950 0.084 0.000 2.069 115 F HA -0.198 4.330 4.527 0.002 0.000 0.298 115 F C 2.483 178.430 175.800 0.245 0.000 1.113 115 F CA 1.707 59.810 58.000 0.171 0.000 1.214 115 F CB -1.218 37.912 39.000 0.218 0.000 0.978 115 F HN 0.276 nan 8.300 nan 0.000 0.474 116 Y N 1.523 121.942 120.300 0.199 0.000 2.002 116 Y HA -0.405 4.146 4.550 0.002 0.000 0.268 116 Y C 2.412 178.363 175.900 0.084 0.000 1.177 116 Y CA 2.555 60.739 58.100 0.140 0.000 1.111 116 Y CB -0.979 37.622 38.460 0.235 0.000 0.952 116 Y HN 0.077 nan 8.280 nan 0.000 0.491 117 N N 0.449 119.271 118.700 0.203 0.000 2.149 117 N HA -0.179 4.562 4.740 0.002 0.000 0.188 117 N C 1.697 177.228 175.510 0.036 0.000 1.019 117 N CA 1.664 54.768 53.050 0.091 0.000 0.857 117 N CB -0.379 38.166 38.487 0.097 0.000 0.997 117 N HN 0.446 nan 8.380 nan 0.000 0.426 118 K N 0.548 120.981 120.400 0.056 0.000 2.044 118 K HA -0.090 4.231 4.320 0.002 0.000 0.210 118 K C 1.990 178.683 176.600 0.156 0.000 1.049 118 K CA 1.096 57.404 56.287 0.035 0.000 0.927 118 K CB -0.207 32.268 32.500 -0.040 0.000 0.713 118 K HN 0.195 nan 8.250 nan 0.000 0.443 119 I N 1.300 121.936 120.570 0.110 0.000 2.076 119 I HA -0.329 3.843 4.170 0.002 0.000 0.237 119 I C 2.192 178.307 176.117 -0.005 0.000 1.059 119 I CA 1.119 62.413 61.300 -0.009 0.000 1.317 119 I CB -0.694 37.167 38.000 -0.232 0.000 1.037 119 I HN 0.118 nan 8.210 nan 0.000 0.398 120 I N 1.301 121.838 120.570 -0.055 0.000 2.181 120 I HA -0.334 3.838 4.170 0.002 0.000 0.247 120 I C 2.190 178.376 176.117 0.115 0.000 1.081 120 I CA 1.942 63.264 61.300 0.037 0.000 1.340 120 I CB -1.608 36.355 38.000 -0.062 0.000 1.036 120 I HN 0.331 nan 8.210 nan 0.000 0.417 121 D N 0.464 120.915 120.400 0.085 0.000 2.097 121 D HA -0.185 4.456 4.640 0.002 0.000 0.197 121 D C 2.122 178.495 176.300 0.123 0.000 0.984 121 D CA 1.093 55.148 54.000 0.091 0.000 0.826 121 D CB -0.295 40.543 40.800 0.063 0.000 0.973 121 D HN 0.294 nan 8.370 nan 0.000 0.460 122 E N 0.046 120.335 120.200 0.148 0.000 2.085 122 E HA -0.162 4.190 4.350 0.002 0.000 0.194 122 E C 1.810 178.470 176.600 0.100 0.000 0.994 122 E CA 0.729 57.209 56.400 0.133 0.000 0.801 122 E CB -0.427 29.384 29.700 0.186 0.000 0.743 122 E HN 0.121 nan 8.360 nan 0.000 0.453 123 F N 1.391 121.360 119.950 0.032 0.000 2.010 123 F HA -0.144 4.384 4.527 0.002 0.000 0.296 123 F C 2.152 177.993 175.800 0.068 0.000 1.146 123 F CA 1.687 59.705 58.000 0.029 0.000 1.181 123 F CB -0.700 38.296 39.000 -0.007 0.000 0.965 123 F HN 0.031 nan 8.300 nan 0.000 0.480 124 K N -0.055 120.507 120.400 0.271 0.000 2.127 124 K HA -0.264 4.057 4.320 0.002 0.000 0.208 124 K C 2.013 178.693 176.600 0.135 0.000 1.047 124 K CA 1.903 58.275 56.287 0.141 0.000 0.927 124 K CB -0.348 32.200 32.500 0.080 0.000 0.716 124 K HN 0.272 nan 8.250 nan 0.000 0.450 125 K N 0.608 121.093 120.400 0.141 0.000 2.155 125 K HA -0.098 4.224 4.320 0.002 0.000 0.203 125 K C 1.826 178.501 176.600 0.126 0.000 1.052 125 K CA 0.820 57.175 56.287 0.112 0.000 0.948 125 K CB 0.166 32.725 32.500 0.098 0.000 0.728 125 K HN 0.109 nan 8.250 nan 0.000 0.448 126 Q N -0.839 119.057 119.800 0.161 0.000 2.220 126 Q HA -0.000 4.341 4.340 0.002 0.000 0.205 126 Q C -0.163 175.981 176.000 0.241 0.000 0.865 126 Q CA -0.014 55.878 55.803 0.148 0.000 0.960 126 Q CB 0.514 29.304 28.738 0.087 0.000 1.097 126 Q HN 0.239 nan 8.270 nan 0.000 0.493 127 Y N -0.986 119.370 120.300 0.093 0.000 2.984 127 Y HA 0.319 4.871 4.550 0.003 0.000 0.129 127 Y C -0.989 174.930 175.900 0.033 0.000 0.904 127 Y CA -0.038 58.100 58.100 0.063 0.000 1.892 127 Y CB 0.618 39.120 38.460 0.069 0.000 1.267 127 Y HN 0.093 nan 8.280 nan 0.000 0.255 128 N N 0.853 119.523 118.700 -0.049 0.000 2.647 128 N HA 0.101 4.843 4.740 0.002 0.000 0.259 128 N C -0.233 175.187 175.510 -0.150 0.000 1.098 128 N CA 0.241 53.184 53.050 -0.178 0.000 0.984 128 N CB 0.938 39.184 38.487 -0.402 0.000 1.683 128 N HN 0.459 nan 8.380 nan 0.000 0.501 129 D N 1.536 121.888 120.400 -0.080 0.000 2.133 129 D HA -0.199 4.442 4.640 0.002 0.000 0.195 129 D C 0.409 176.655 176.300 -0.091 0.000 0.997 129 D CA 1.330 55.295 54.000 -0.057 0.000 0.840 129 D CB 0.337 41.117 40.800 -0.033 0.000 0.947 129 D HN 0.598 nan 8.370 nan 0.000 0.452 130 D N 0.090 120.414 120.400 -0.127 0.000 2.078 130 D HA -0.118 4.523 4.640 0.002 0.000 0.193 130 D C 1.862 178.058 176.300 -0.174 0.000 0.990 130 D CA 0.859 54.778 54.000 -0.134 0.000 0.827 130 D CB 0.003 40.717 40.800 -0.143 0.000 0.975 130 D HN 0.155 nan 8.370 nan 0.000 0.451 131 K N 0.476 120.696 120.400 -0.301 0.000 2.555 131 K HA 0.021 4.343 4.320 0.002 0.000 0.193 131 K C 0.376 176.841 176.600 -0.225 0.000 1.032 131 K CA 0.204 56.286 56.287 -0.342 0.000 1.004 131 K CB 0.393 32.436 32.500 -0.763 0.000 0.804 131 K HN 0.271 nan 8.250 nan 0.000 0.496 132 I N 1.523 121.985 120.570 -0.180 0.000 2.339 132 I HA 0.238 4.409 4.170 0.002 0.000 0.290 132 I C 0.390 176.445 176.117 -0.102 0.000 0.994 132 I CA -0.656 60.556 61.300 -0.147 0.000 1.191 132 I CB 0.967 38.897 38.000 -0.116 0.000 1.343 132 I HN -0.205 nan 8.210 nan 0.000 0.458 133 K N 6.704 127.044 120.400 -0.101 0.000 2.318 133 K HA 0.911 5.232 4.320 0.002 0.000 0.249 133 K C -0.694 175.886 176.600 -0.033 0.000 0.942 133 K CA -0.644 55.609 56.287 -0.057 0.000 0.808 133 K CB 2.870 35.337 32.500 -0.055 0.000 1.189 133 K HN 0.795 nan 8.250 nan 0.000 0.428 134 I N -2.072 118.511 120.570 0.022 0.000 3.522 134 I HA 0.950 5.122 4.170 0.002 0.000 0.292 134 I C 0.301 176.464 176.117 0.077 0.000 1.147 134 I CA -1.133 60.223 61.300 0.093 0.000 1.032 134 I CB 2.257 40.379 38.000 0.203 0.000 1.337 134 I HN 0.725 nan 8.210 nan 0.000 0.496 135 G N -0.085 108.784 108.800 0.114 0.000 3.015 135 G HA2 0.600 4.562 3.960 0.002 0.000 0.281 135 G HA3 0.600 4.562 3.960 0.002 0.000 0.281 135 G C -1.221 173.734 174.900 0.091 0.000 1.386 135 G CA -0.488 44.651 45.100 0.066 0.000 0.959 135 G HN 0.863 nan 8.290 nan 0.000 0.522 136 K N -0.049 120.385 120.400 0.058 0.000 2.315 136 K HA 0.457 4.779 4.320 0.002 0.000 0.291 136 K C -0.124 176.513 176.600 0.062 0.000 1.074 136 K CA -0.692 55.641 56.287 0.076 0.000 0.936 136 K CB -0.307 32.230 32.500 0.062 0.000 1.049 136 K HN 0.630 nan 8.250 nan 0.000 0.471 137 F N 2.343 122.242 119.950 -0.086 0.000 2.612 137 F HA 0.311 4.839 4.527 0.003 0.000 0.389 137 F C 1.538 177.282 175.800 -0.094 0.000 1.055 137 F CA 1.551 59.434 58.000 -0.196 0.000 1.232 137 F CB 0.311 39.134 39.000 -0.295 0.000 1.044 137 F HN 0.980 nan 8.300 nan 0.000 0.560 138 G N 3.925 112.425 108.800 -0.499 0.000 2.179 138 G HA2 -0.317 3.644 3.960 0.002 0.000 0.257 138 G HA3 -0.317 3.644 3.960 0.002 0.000 0.257 138 G C -0.262 174.625 174.900 -0.022 0.000 1.010 138 G CA 0.057 45.023 45.100 -0.223 0.000 0.736 138 G HN 0.733 nan 8.290 nan 0.000 0.513 139 N N -0.648 118.037 118.700 -0.024 0.000 2.362 139 N HA 0.333 5.074 4.740 0.002 0.000 0.298 139 N C -0.316 175.216 175.510 0.038 0.000 1.048 139 N CA -0.656 52.419 53.050 0.042 0.000 0.858 139 N CB 1.352 39.871 38.487 0.055 0.000 1.218 139 N HN 0.219 nan 8.380 nan 0.000 0.488 140 Y N 2.888 123.181 120.300 -0.012 0.000 2.846 140 Y HA -0.085 4.466 4.550 0.002 0.000 0.352 140 Y C -0.039 175.854 175.900 -0.012 0.000 1.298 140 Y CA 0.743 58.833 58.100 -0.016 0.000 1.634 140 Y CB 0.109 38.565 38.460 -0.007 0.000 1.214 140 Y HN 0.430 nan 8.280 nan 0.000 0.529 141 M N 4.357 123.643 119.600 -0.522 0.000 2.840 141 M HA 0.352 4.833 4.480 0.002 0.000 0.283 141 M C -0.819 175.144 176.300 -0.561 0.000 1.136 141 M CA -1.031 54.048 55.300 -0.367 0.000 0.857 141 M CB 1.828 34.312 32.600 -0.192 0.000 1.644 141 M HN 0.666 nan 8.290 nan 0.000 0.520 142 N N 0.454 119.006 118.700 -0.247 0.000 2.655 142 N HA 0.438 5.179 4.740 0.002 0.000 0.277 142 N C -2.190 173.276 175.510 -0.074 0.000 1.177 142 N CA -0.227 52.727 53.050 -0.161 0.000 0.882 142 N CB 1.027 39.487 38.487 -0.046 0.000 1.481 142 N HN 0.551 nan 8.380 nan 0.000 0.547 143 I N 1.660 122.196 120.570 -0.056 0.000 2.382 143 I HA 0.361 4.533 4.170 0.002 0.000 0.286 143 I C -0.603 175.514 176.117 0.000 0.000 1.002 143 I CA -0.909 60.380 61.300 -0.019 0.000 1.135 143 I CB 1.383 39.386 38.000 0.005 0.000 1.288 143 I HN 0.309 nan 8.210 nan 0.000 0.448 144 D N 6.438 126.836 120.400 -0.002 0.000 2.348 144 D HA 0.349 4.991 4.640 0.002 0.000 0.253 144 D C -0.359 175.944 176.300 0.005 0.000 1.161 144 D CA 0.070 54.071 54.000 0.003 0.000 0.876 144 D CB 2.300 43.099 40.800 -0.001 0.000 1.160 144 D HN 0.095 nan 8.370 nan 0.000 0.459 145 V N 2.180 122.103 119.914 0.015 0.000 2.638 145 V HA 0.238 4.359 4.120 0.002 0.000 0.306 145 V C -0.020 176.081 176.094 0.012 0.000 1.052 145 V CA -0.719 61.593 62.300 0.020 0.000 0.885 145 V CB 2.321 34.182 31.823 0.064 0.000 0.999 145 V HN 0.504 nan 8.190 nan 0.000 0.424 146 T N 4.080 118.635 114.554 0.002 0.000 3.281 146 T HA 0.257 4.609 4.350 0.002 0.000 0.359 146 T C 0.272 174.971 174.700 -0.003 0.000 1.459 146 T CA -0.416 61.683 62.100 -0.002 0.000 1.114 146 T CB -0.672 68.190 68.868 -0.009 0.000 1.162 146 T HN 0.580 nan 8.240 nan 0.000 0.665 147 N N 3.115 121.818 118.700 0.004 0.000 2.357 147 N HA -0.036 4.705 4.740 0.002 0.000 0.257 147 N C -0.238 175.261 175.510 -0.018 0.000 1.250 147 N CA 0.438 53.487 53.050 -0.002 0.000 0.862 147 N CB 0.670 39.161 38.487 0.007 0.000 1.066 147 N HN 0.551 nan 8.380 nan 0.000 0.468 148 D N 1.302 121.679 120.400 -0.039 0.000 2.483 148 D HA 0.415 5.056 4.640 0.002 0.000 0.281 148 D C 0.656 176.908 176.300 -0.080 0.000 1.174 148 D CA -0.475 53.494 54.000 -0.051 0.000 0.938 148 D CB -0.179 40.593 40.800 -0.046 0.000 1.002 148 D HN 0.697 nan 8.370 nan 0.000 0.501 149 G N 2.887 111.653 108.800 -0.056 0.000 4.455 149 G HA2 -0.026 3.936 3.960 0.002 0.000 0.182 149 G HA3 -0.026 3.936 3.960 0.002 0.000 0.182 149 G C -1.861 173.021 174.900 -0.030 0.000 1.631 149 G CA -0.297 44.766 45.100 -0.060 0.000 0.878 149 G HN 0.506 nan 8.290 nan 0.000 0.295 150 P HA 0.743 nan 4.420 nan 0.000 0.279 150 P C -1.102 176.194 177.300 -0.007 0.000 1.276 150 P CA -0.580 62.508 63.100 -0.019 0.000 0.801 150 P CB 1.884 33.581 31.700 -0.005 0.000 1.127 151 V N 0.230 120.135 119.914 -0.015 0.000 2.482 151 V HA 0.342 4.463 4.120 0.002 0.000 0.295 151 V C -0.554 175.552 176.094 0.021 0.000 1.026 151 V CA -0.322 61.994 62.300 0.027 0.000 0.856 151 V CB 1.715 33.530 31.823 -0.013 0.000 1.001 151 V HN 0.655 nan 8.190 nan 0.000 0.424 152 T N 6.250 120.830 114.554 0.043 0.000 2.991 152 T HA 0.492 4.843 4.350 0.002 0.000 0.347 152 T C -0.322 174.408 174.700 0.050 0.000 1.122 152 T CA -0.302 61.827 62.100 0.048 0.000 1.062 152 T CB 0.435 69.328 68.868 0.043 0.000 1.043 152 T HN 0.251 nan 8.240 nan 0.000 0.491 153 I N 3.431 124.025 120.570 0.040 0.000 2.395 153 I HA 0.313 4.485 4.170 0.002 0.000 0.289 153 I C -0.151 176.007 176.117 0.068 0.000 1.023 153 I CA -1.183 60.134 61.300 0.028 0.000 1.350 153 I CB 0.501 38.491 38.000 -0.018 0.000 1.409 153 I HN 0.629 nan 8.210 nan 0.000 0.507 154 Y N 7.259 127.537 120.300 -0.037 0.000 2.335 154 Y HA 0.662 5.213 4.550 0.003 0.000 0.338 154 Y C -0.702 175.176 175.900 -0.037 0.000 0.977 154 Y CA -0.564 57.517 58.100 -0.033 0.000 1.114 154 Y CB 1.294 39.730 38.460 -0.038 0.000 1.182 154 Y HN 0.438 nan 8.280 nan 0.000 0.463 155 I N 5.514 125.725 120.570 -0.598 0.000 2.689 155 I HA 0.342 4.514 4.170 0.002 0.000 0.299 155 I C -1.247 174.543 176.117 -0.545 0.000 1.059 155 I CA -0.831 60.260 61.300 -0.348 0.000 1.055 155 I CB 2.081 39.941 38.000 -0.234 0.000 1.243 155 I HN 0.571 nan 8.210 nan 0.000 0.425 156 D N 2.203 122.564 120.400 -0.066 0.000 2.787 156 D HA 0.238 4.880 4.640 0.002 0.000 0.246 156 D C 0.439 176.823 176.300 0.139 0.000 1.150 156 D CA -0.341 53.681 54.000 0.036 0.000 0.864 156 D CB 2.251 43.198 40.800 0.246 0.000 1.481 156 D HN 0.666 nan 8.370 nan 0.000 0.509 157 T N 0.499 115.146 114.554 0.155 0.000 3.067 157 T HA -0.047 4.304 4.350 0.002 0.000 0.261 157 T C 1.052 175.943 174.700 0.319 0.000 1.110 157 T CA 0.591 62.846 62.100 0.258 0.000 1.113 157 T CB -0.192 68.834 68.868 0.262 0.000 0.917 157 T HN 0.357 nan 8.240 nan 0.000 0.499 158 H N 2.146 121.283 119.070 0.110 0.000 2.933 158 H HA 0.384 4.941 4.556 0.002 0.000 0.306 158 H C -0.147 175.225 175.328 0.073 0.000 1.142 158 H CA -0.793 55.299 56.048 0.073 0.000 1.193 158 H CB -0.611 29.199 29.762 0.081 0.000 1.330 158 H HN 0.510 nan 8.280 nan 0.000 0.585 159 D N 0.000 120.504 120.400 0.174 0.000 6.856 159 D HA 0.000 4.641 4.640 0.002 0.000 0.175 159 D CA 0.000 54.067 54.000 0.111 0.000 0.868 159 D CB 0.000 40.875 40.800 0.125 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683