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 1cf0_1_B DATA FIRST_RESID 2 DATA SEQUENCE GWNAYIDNLM ADGTCQDAAI VGYKDSPSVW AAVPGKTFVN ITPAEVGVLV DATA SEQUENCE GKDRSSFYVN GLTLGGQKCS VIRDSLLQDG EFSMDLRTKS TGGAPTFNVT DATA SEQUENCE VTKTDKTLVL LMGKEGVHGG LINKKCYEMA SHLRRSQY 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.841 174.900 -0.098 0.000 0.946 2 G CA 0.000 45.007 45.100 -0.154 0.000 0.502 3 W N 1.386 122.724 121.300 0.063 0.000 2.518 3 W HA 0.052 4.712 4.660 -0.000 0.000 0.273 3 W C 2.116 178.734 176.519 0.166 0.000 1.247 3 W CA 0.413 57.820 57.345 0.103 0.000 1.288 3 W CB 0.271 29.767 29.460 0.061 0.000 1.107 3 W HN 0.612 nan 8.180 nan 0.000 0.586 4 N N 0.413 119.303 118.700 0.317 0.000 2.364 4 N HA -0.116 4.624 4.740 0.000 0.000 0.183 4 N C 1.778 177.396 175.510 0.180 0.000 1.022 4 N CA 1.340 54.521 53.050 0.219 0.000 0.883 4 N CB -0.351 38.221 38.487 0.142 0.000 0.965 4 N HN 0.080 nan 8.380 nan 0.000 0.438 5 A N -0.455 122.465 122.820 0.167 0.000 2.014 5 A HA -0.088 4.232 4.320 0.000 0.000 0.218 5 A C 1.453 179.060 177.584 0.039 0.000 1.163 5 A CA 0.885 52.960 52.037 0.063 0.000 0.652 5 A CB -0.530 18.463 19.000 -0.011 0.000 0.808 5 A HN 0.312 nan 8.150 nan 0.000 0.449 6 Y N -0.170 120.173 120.300 0.071 0.000 2.337 6 Y HA -0.076 4.474 4.550 0.000 0.000 0.293 6 Y C 2.226 178.178 175.900 0.087 0.000 1.123 6 Y CA 0.804 58.956 58.100 0.087 0.000 1.201 6 Y CB -0.020 38.571 38.460 0.219 0.000 1.011 6 Y HN 0.192 nan 8.280 nan 0.000 0.545 7 I N -0.071 120.657 120.570 0.263 0.000 2.202 7 I HA -0.266 3.904 4.170 0.000 0.000 0.242 7 I C 1.734 177.909 176.117 0.096 0.000 1.091 7 I CA 1.425 62.827 61.300 0.169 0.000 1.368 7 I CB -1.123 36.971 38.000 0.157 0.000 1.058 7 I HN 0.240 nan 8.210 nan 0.000 0.410 8 D N 0.663 121.106 120.400 0.071 0.000 2.117 8 D HA -0.207 4.433 4.640 0.000 0.000 0.197 8 D C 1.903 178.204 176.300 0.001 0.000 0.987 8 D CA 1.406 55.422 54.000 0.027 0.000 0.829 8 D CB -0.444 40.363 40.800 0.012 0.000 0.961 8 D HN 0.365 nan 8.370 nan 0.000 0.460 9 N N 0.622 119.307 118.700 -0.025 0.000 2.069 9 N HA -0.133 4.607 4.740 0.000 0.000 0.191 9 N C 1.939 177.436 175.510 -0.021 0.000 1.031 9 N CA 0.929 53.944 53.050 -0.060 0.000 0.852 9 N CB -0.320 38.077 38.487 -0.150 0.000 1.018 9 N HN 0.095 nan 8.380 nan 0.000 0.423 10 L N -0.532 120.702 121.223 0.018 0.000 2.093 10 L HA -0.040 4.300 4.340 0.000 0.000 0.208 10 L C 1.895 178.783 176.870 0.029 0.000 1.085 10 L CA 0.705 55.568 54.840 0.039 0.000 0.755 10 L CB -0.265 41.842 42.059 0.081 0.000 0.904 10 L HN 0.338 nan 8.230 nan 0.000 0.435 11 M N -1.102 118.513 119.600 0.026 0.000 2.556 11 M HA 0.059 4.539 4.480 0.000 0.000 0.245 11 M C 2.334 178.636 176.300 0.002 0.000 1.128 11 M CA 0.637 55.945 55.300 0.013 0.000 1.069 11 M CB -0.895 31.714 32.600 0.015 0.000 1.469 11 M HN 0.208 nan 8.290 nan 0.000 0.494 12 A N 1.732 124.551 122.820 -0.001 0.000 1.883 12 A HA -0.204 4.116 4.320 0.000 0.000 0.217 12 A C 1.652 179.233 177.584 -0.004 0.000 1.186 12 A CA 2.289 54.322 52.037 -0.006 0.000 0.624 12 A CB -0.840 18.151 19.000 -0.014 0.000 0.822 12 A HN 0.558 nan 8.150 nan 0.000 0.444 13 D N -2.132 118.267 120.400 -0.002 0.000 2.348 13 D HA 0.225 4.865 4.640 0.000 0.000 0.216 13 D C 1.268 177.570 176.300 0.003 0.000 0.970 13 D CA 1.245 55.246 54.000 0.002 0.000 0.889 13 D CB -0.651 40.153 40.800 0.006 0.000 0.912 13 D HN 0.943 nan 8.370 nan 0.000 0.524 14 G N -0.405 108.395 108.800 -0.000 0.000 2.176 14 G HA2 -0.359 3.601 3.960 0.000 0.000 0.253 14 G HA3 -0.359 3.601 3.960 0.000 0.000 0.253 14 G C 1.202 176.102 174.900 -0.001 0.000 0.979 14 G CA 1.043 46.141 45.100 -0.003 0.000 0.641 14 G HN 0.629 nan 8.290 nan 0.000 0.530 15 T N -2.846 111.710 114.554 0.003 0.000 3.023 15 T HA 0.281 4.631 4.350 0.000 0.000 0.266 15 T C 1.250 175.947 174.700 -0.005 0.000 1.093 15 T CA 1.109 63.213 62.100 0.006 0.000 1.129 15 T CB 0.008 68.879 68.868 0.006 0.000 0.899 15 T HN 0.616 nan 8.240 nan 0.000 0.491 16 C N 2.256 121.547 119.300 -0.014 0.000 2.366 16 C HA 0.569 5.029 4.460 0.000 0.000 0.345 16 C C 1.595 176.542 174.990 -0.072 0.000 1.209 16 C CA -0.762 58.237 59.018 -0.032 0.000 2.050 16 C CB 1.597 29.336 27.740 -0.003 0.000 2.359 16 C HN 0.717 nan 8.230 nan 0.000 0.527 17 Q N 0.427 120.145 119.800 -0.138 0.000 2.280 17 Q HA 0.317 4.657 4.340 0.000 0.000 0.228 17 Q C -0.463 175.412 176.000 -0.209 0.000 0.857 17 Q CA 0.287 55.977 55.803 -0.189 0.000 0.939 17 Q CB 0.704 29.262 28.738 -0.300 0.000 1.114 17 Q HN 0.682 nan 8.270 nan 0.000 0.514 18 D N -0.196 120.079 120.400 -0.209 0.000 2.655 18 D HA 0.709 5.349 4.640 0.000 0.000 0.229 18 D C -1.845 174.456 176.300 0.002 0.000 1.229 18 D CA -0.428 53.425 54.000 -0.244 0.000 0.807 18 D CB 2.476 42.870 40.800 -0.678 0.000 1.514 18 D HN 0.211 nan 8.370 nan 0.000 0.444 19 A N 0.543 123.474 122.820 0.185 0.000 2.577 19 A HA 0.829 5.149 4.320 0.000 0.000 0.297 19 A C -1.674 176.094 177.584 0.308 0.000 1.060 19 A CA 0.046 52.271 52.037 0.314 0.000 0.697 19 A CB 1.393 20.488 19.000 0.158 0.000 1.281 19 A HN 0.862 nan 8.150 nan 0.000 0.402 20 A N 1.050 123.980 122.820 0.183 0.000 2.606 20 A HA 0.835 5.155 4.320 0.000 0.000 0.293 20 A C -1.486 176.052 177.584 -0.076 0.000 1.082 20 A CA -0.368 51.700 52.037 0.053 0.000 0.685 20 A CB 1.006 20.024 19.000 0.030 0.000 1.284 20 A HN 1.004 nan 8.150 nan 0.000 0.408 21 I N 1.693 122.190 120.570 -0.122 0.000 2.439 21 I HA 0.417 4.587 4.170 0.000 0.000 0.283 21 I C -1.075 174.772 176.117 -0.450 0.000 1.023 21 I CA -0.731 60.399 61.300 -0.283 0.000 1.100 21 I CB 1.821 39.663 38.000 -0.263 0.000 1.238 21 I HN 0.348 nan 8.210 nan 0.000 0.445 22 V N 4.752 124.329 119.914 -0.561 0.000 2.495 22 V HA 0.581 4.701 4.120 0.000 0.000 0.298 22 V C 0.551 176.069 176.094 -0.961 0.000 1.031 22 V CA -0.620 61.292 62.300 -0.646 0.000 0.871 22 V CB 1.833 33.439 31.823 -0.361 0.000 0.988 22 V HN 0.837 nan 8.190 nan 0.000 0.432 23 G N 2.463 110.495 108.800 -1.281 0.000 2.329 23 G HA2 0.414 4.374 3.960 0.000 0.000 0.309 23 G HA3 0.414 4.374 3.960 0.000 0.000 0.309 23 G C -0.065 174.610 174.900 -0.374 0.000 1.110 23 G CA -0.237 44.202 45.100 -1.101 0.000 0.923 23 G HN 0.944 nan 8.290 nan 0.000 0.430 24 Y N 1.380 121.492 120.300 -0.313 0.000 2.509 24 Y HA 0.422 4.972 4.550 0.000 0.000 0.270 24 Y C 1.080 176.931 175.900 -0.083 0.000 1.103 24 Y CA -0.683 57.316 58.100 -0.168 0.000 1.278 24 Y CB 0.056 38.422 38.460 -0.158 0.000 1.087 24 Y HN 0.110 nan 8.280 nan 0.000 0.542 25 K N 2.345 122.405 120.400 -0.568 0.000 2.276 25 K HA 0.002 4.322 4.320 0.000 0.000 0.259 25 K C 0.035 176.569 176.600 -0.110 0.000 1.001 25 K CA 0.586 56.679 56.287 -0.324 0.000 0.927 25 K CB 0.284 32.562 32.500 -0.371 0.000 0.969 25 K HN 0.320 nan 8.250 nan 0.000 0.490 26 D N 0.245 120.614 120.400 -0.052 0.000 4.187 26 D HA -0.244 4.396 4.640 0.000 0.000 0.175 26 D C -0.018 176.284 176.300 0.004 0.000 0.709 26 D CA 1.532 55.524 54.000 -0.014 0.000 1.055 26 D CB -0.875 39.920 40.800 -0.008 0.000 0.477 26 D HN 0.489 nan 8.370 nan 0.000 0.438 27 S N 1.822 117.533 115.700 0.018 0.000 2.474 27 S HA 0.489 4.959 4.470 0.000 0.000 0.320 27 S C -2.660 171.963 174.600 0.039 0.000 1.067 27 S CA -1.243 56.974 58.200 0.028 0.000 1.127 27 S CB 1.046 64.265 63.200 0.032 0.000 0.971 27 S HN -0.006 nan 8.310 nan 0.000 0.472 28 P HA 0.172 nan 4.420 nan 0.000 0.264 28 P C -0.993 176.315 177.300 0.013 0.000 1.193 28 P CA 0.226 63.329 63.100 0.005 0.000 0.763 28 P CB 0.623 32.328 31.700 0.008 0.000 0.810 29 S N 0.849 116.546 115.700 -0.004 0.000 2.565 29 S HA 0.316 4.786 4.470 0.000 0.000 0.274 29 S C -0.915 173.677 174.600 -0.013 0.000 1.144 29 S CA -0.947 57.274 58.200 0.034 0.000 0.849 29 S CB 0.515 63.786 63.200 0.120 0.000 1.103 29 S HN 0.034 nan 8.310 nan 0.000 0.455 30 V N 3.397 123.319 119.914 0.014 0.000 2.446 30 V HA 0.097 4.217 4.120 0.000 0.000 0.276 30 V C 0.644 176.826 176.094 0.147 0.000 1.030 30 V CA 0.026 62.323 62.300 -0.005 0.000 1.033 30 V CB -0.454 31.382 31.823 0.021 0.000 0.993 30 V HN 0.951 nan 8.190 nan 0.000 0.477 31 W N 3.374 124.558 121.300 -0.194 0.000 2.476 31 W HA 0.411 5.071 4.660 -0.000 0.000 0.281 31 W C 0.901 177.347 176.519 -0.122 0.000 1.230 31 W CA 0.366 57.560 57.345 -0.251 0.000 1.287 31 W CB -0.169 28.898 29.460 -0.654 0.000 1.108 31 W HN 0.653 nan 8.180 nan 0.000 0.567 32 A N -1.184 121.716 122.820 0.134 0.000 2.577 32 A HA 0.761 5.081 4.320 0.000 0.000 0.297 32 A C -1.195 176.448 177.584 0.098 0.000 1.060 32 A CA -0.041 52.081 52.037 0.142 0.000 0.697 32 A CB 0.631 19.768 19.000 0.229 0.000 1.281 32 A HN 0.230 nan 8.150 nan 0.000 0.402 33 A N 0.192 123.075 122.820 0.104 0.000 2.557 33 A HA 0.772 5.092 4.320 0.000 0.000 0.292 33 A C -1.347 176.290 177.584 0.089 0.000 1.139 33 A CA -0.381 51.720 52.037 0.106 0.000 0.665 33 A CB 0.597 19.660 19.000 0.106 0.000 1.285 33 A HN 1.664 nan 8.150 nan 0.000 0.433 34 V N 2.349 122.307 119.914 0.074 0.000 2.368 34 V HA 0.344 4.464 4.120 0.000 0.000 0.266 34 V C -2.272 173.832 176.094 0.016 0.000 1.045 34 V CA -1.179 61.140 62.300 0.033 0.000 0.899 34 V CB 0.654 32.476 31.823 -0.001 0.000 1.006 34 V HN 0.674 nan 8.190 nan 0.000 0.470 35 P HA 0.219 nan 4.420 nan 0.000 0.265 35 P C 0.985 178.281 177.300 -0.007 0.000 1.193 35 P CA 1.064 64.171 63.100 0.012 0.000 0.765 35 P CB 0.632 32.341 31.700 0.016 0.000 0.823 36 G N 0.623 109.418 108.800 -0.009 0.000 2.162 36 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 36 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 36 G C 0.519 175.394 174.900 -0.043 0.000 0.976 36 G CA 0.156 45.243 45.100 -0.022 0.000 0.655 36 G HN 0.490 nan 8.290 nan 0.000 0.533 37 K N -1.056 119.312 120.400 -0.054 0.000 2.415 37 K HA 0.663 4.983 4.320 0.000 0.000 0.275 37 K C 1.663 178.204 176.600 -0.099 0.000 1.019 37 K CA 0.263 56.488 56.287 -0.104 0.000 1.173 37 K CB -0.235 32.175 32.500 -0.149 0.000 1.602 37 K HN 0.025 nan 8.250 nan 0.000 0.717 38 T N 0.759 115.207 114.554 -0.177 0.000 2.898 38 T HA 0.029 4.380 4.350 0.000 0.000 0.241 38 T C 1.785 176.505 174.700 0.032 0.000 1.024 38 T CA 0.808 62.834 62.100 -0.124 0.000 1.174 38 T CB -0.338 68.387 68.868 -0.238 0.000 0.873 38 T HN 0.221 nan 8.240 nan 0.000 0.422 39 F N 1.592 121.519 119.950 -0.037 0.000 2.225 39 F HA -0.077 4.450 4.527 0.000 0.000 0.302 39 F C 2.452 178.233 175.800 -0.032 0.000 1.068 39 F CA -0.273 57.704 58.000 -0.039 0.000 1.327 39 F CB -1.540 37.434 39.000 -0.043 0.000 1.043 39 F HN -0.014 nan 8.300 nan 0.000 0.506 40 V N 0.631 120.640 119.914 0.159 0.000 2.867 40 V HA -0.264 3.856 4.120 0.000 0.000 0.260 40 V C 1.140 177.273 176.094 0.064 0.000 1.099 40 V CA 2.045 64.399 62.300 0.090 0.000 1.122 40 V CB -0.712 31.145 31.823 0.056 0.000 0.708 40 V HN 0.374 nan 8.190 nan 0.000 0.490 41 N N -0.614 118.126 118.700 0.067 0.000 2.230 41 N HA 0.315 5.055 4.740 0.000 0.000 0.202 41 N C 0.193 175.728 175.510 0.042 0.000 1.119 41 N CA -0.179 52.898 53.050 0.045 0.000 0.851 41 N CB 0.217 38.724 38.487 0.034 0.000 0.990 41 N HN 0.395 nan 8.380 nan 0.000 0.497 42 I N 1.856 122.454 120.570 0.047 0.000 2.775 42 I HA -0.093 4.077 4.170 0.000 0.000 0.290 42 I C 0.853 176.972 176.117 0.002 0.000 1.203 42 I CA 0.418 61.728 61.300 0.016 0.000 1.433 42 I CB 0.407 38.393 38.000 -0.024 0.000 1.354 42 I HN 0.216 nan 8.210 nan 0.000 0.579 43 T N 3.193 117.747 114.554 -0.001 0.000 2.943 43 T HA 0.344 4.694 4.350 0.000 0.000 0.284 43 T C -1.947 172.750 174.700 -0.006 0.000 1.015 43 T CA -1.939 60.162 62.100 0.001 0.000 1.042 43 T CB 1.682 70.553 68.868 0.006 0.000 1.055 43 T HN 0.296 nan 8.240 nan 0.000 0.500 44 P HA -0.013 nan 4.420 nan 0.000 0.219 44 P C 1.515 178.817 177.300 0.004 0.000 1.146 44 P CA 1.088 64.189 63.100 0.002 0.000 0.808 44 P CB -0.164 31.541 31.700 0.009 0.000 0.779 45 A N 0.031 122.854 122.820 0.005 0.000 1.873 45 A HA -0.224 4.096 4.320 0.000 0.000 0.215 45 A C 2.132 179.719 177.584 0.005 0.000 1.186 45 A CA 1.595 53.637 52.037 0.008 0.000 0.616 45 A CB -1.121 17.884 19.000 0.009 0.000 0.823 45 A HN 0.161 nan 8.150 nan 0.000 0.442 46 E N -0.353 119.844 120.200 -0.005 0.000 2.110 46 E HA -0.112 4.238 4.350 0.000 0.000 0.193 46 E C 1.945 178.526 176.600 -0.033 0.000 0.988 46 E CA 1.233 57.622 56.400 -0.019 0.000 0.804 46 E CB -0.242 29.441 29.700 -0.027 0.000 0.745 46 E HN 0.395 nan 8.360 nan 0.000 0.458 47 V N 0.795 120.688 119.914 -0.035 0.000 2.407 47 V HA -0.185 3.935 4.120 0.000 0.000 0.248 47 V C 2.333 178.415 176.094 -0.022 0.000 1.055 47 V CA 1.906 64.177 62.300 -0.047 0.000 1.049 47 V CB -0.912 30.890 31.823 -0.035 0.000 0.662 47 V HN 0.408 nan 8.190 nan 0.000 0.455 48 G N -0.230 108.572 108.800 0.003 0.000 2.422 48 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 48 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 48 G C 1.644 176.561 174.900 0.028 0.000 1.146 48 G CA 1.220 46.331 45.100 0.017 0.000 0.769 48 G HN 0.395 nan 8.290 nan 0.000 0.547 49 V N 0.840 120.780 119.914 0.044 0.000 2.358 49 V HA -0.072 4.048 4.120 0.000 0.000 0.246 49 V C 2.886 179.098 176.094 0.197 0.000 1.047 49 V CA 1.263 63.634 62.300 0.117 0.000 1.035 49 V CB -0.383 31.519 31.823 0.132 0.000 0.658 49 V HN 0.339 nan 8.190 nan 0.000 0.452 50 L N 0.519 121.786 121.223 0.073 0.000 2.127 50 L HA -0.124 4.216 4.340 0.000 0.000 0.211 50 L C 2.163 179.048 176.870 0.026 0.000 1.089 50 L CA 1.682 56.544 54.840 0.037 0.000 0.757 50 L CB -0.455 41.535 42.059 -0.116 0.000 0.899 50 L HN 0.499 nan 8.230 nan 0.000 0.434 51 V N -3.946 115.943 119.914 -0.042 0.000 3.578 51 V HA 0.371 4.491 4.120 0.000 0.000 0.290 51 V C 1.079 177.153 176.094 -0.033 0.000 1.376 51 V CA -0.040 62.201 62.300 -0.098 0.000 1.083 51 V CB -0.656 31.018 31.823 -0.247 0.000 0.911 51 V HN 0.138 nan 8.190 nan 0.000 0.433 52 G N 0.741 109.538 108.800 -0.004 0.000 2.544 52 G HA2 0.288 4.248 3.960 0.000 0.000 0.242 52 G HA3 0.288 4.248 3.960 0.000 0.000 0.242 52 G C 0.439 175.306 174.900 -0.054 0.000 1.247 52 G CA -0.192 44.895 45.100 -0.021 0.000 0.840 52 G HN 0.284 nan 8.290 nan 0.000 0.578 53 K N -0.127 120.244 120.400 -0.049 0.000 2.288 53 K HA 0.016 4.336 4.320 0.000 0.000 0.201 53 K C 0.827 177.369 176.600 -0.097 0.000 1.048 53 K CA 0.318 56.570 56.287 -0.058 0.000 0.956 53 K CB 0.182 32.663 32.500 -0.032 0.000 0.746 53 K HN 0.505 nan 8.250 nan 0.000 0.461 54 D N 0.948 121.279 120.400 -0.116 0.000 2.393 54 D HA 0.037 4.677 4.640 0.000 0.000 0.232 54 D C -0.144 175.976 176.300 -0.301 0.000 1.192 54 D CA -0.097 53.814 54.000 -0.150 0.000 0.882 54 D CB 0.513 41.251 40.800 -0.103 0.000 1.038 54 D HN -0.145 nan 8.370 nan 0.000 0.499 55 R N 2.874 123.152 120.500 -0.370 0.000 2.555 55 R HA 0.154 4.494 4.340 0.000 0.000 0.272 55 R C 1.348 177.333 176.300 -0.526 0.000 1.089 55 R CA -0.217 55.428 56.100 -0.757 0.000 1.126 55 R CB -0.546 29.416 30.300 -0.564 0.000 1.250 55 R HN 0.258 nan 8.270 nan 0.000 0.551 56 S N 0.832 116.362 115.700 -0.283 0.000 2.351 56 S HA -0.184 4.286 4.470 0.000 0.000 0.220 56 S C 1.898 176.470 174.600 -0.047 0.000 1.035 56 S CA 1.932 60.070 58.200 -0.103 0.000 1.031 56 S CB -0.126 63.037 63.200 -0.061 0.000 0.928 56 S HN 0.425 nan 8.310 nan 0.000 0.433 57 S N 0.401 116.071 115.700 -0.051 0.000 2.400 57 S HA -0.094 4.377 4.470 0.000 0.000 0.232 57 S C 1.605 176.324 174.600 0.197 0.000 1.025 57 S CA 0.967 59.218 58.200 0.084 0.000 0.993 57 S CB -0.529 62.742 63.200 0.117 0.000 0.808 57 S HN 0.389 nan 8.310 nan 0.000 0.478 58 F N 0.636 120.486 119.950 -0.166 0.000 2.091 58 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 58 F C 1.832 177.444 175.800 -0.313 0.000 1.103 58 F CA 0.694 58.504 58.000 -0.317 0.000 1.228 58 F CB -1.618 37.038 39.000 -0.573 0.000 0.984 58 F HN 0.311 nan 8.300 nan 0.000 0.477 59 Y N -0.961 119.459 120.300 0.200 0.000 2.471 59 Y HA 0.130 4.680 4.550 0.000 0.000 0.286 59 Y C 1.995 177.934 175.900 0.065 0.000 1.188 59 Y CA -0.331 57.828 58.100 0.099 0.000 1.286 59 Y CB -0.828 37.667 38.460 0.057 0.000 1.072 59 Y HN -0.167 nan 8.280 nan 0.000 0.517 60 V N 0.589 120.597 119.914 0.156 0.000 2.403 60 V HA -0.052 4.068 4.120 0.000 0.000 0.239 60 V C 0.604 176.747 176.094 0.083 0.000 1.041 60 V CA 1.563 63.925 62.300 0.103 0.000 1.051 60 V CB -0.017 31.852 31.823 0.077 0.000 0.704 60 V HN 0.588 nan 8.190 nan 0.000 0.472 61 N N -0.586 118.157 118.700 0.072 0.000 2.570 61 N HA 0.321 5.061 4.740 0.000 0.000 0.261 61 N C 0.116 175.641 175.510 0.024 0.000 1.540 61 N CA 0.466 53.544 53.050 0.047 0.000 0.959 61 N CB 0.079 38.588 38.487 0.037 0.000 1.449 61 N HN 0.556 nan 8.380 nan 0.000 0.519 62 G N 0.397 109.203 108.800 0.011 0.000 2.598 62 G HA2 0.075 4.035 3.960 0.000 0.000 0.244 62 G HA3 0.075 4.035 3.960 0.000 0.000 0.244 62 G C -0.807 174.047 174.900 -0.076 0.000 1.302 62 G CA 0.394 45.460 45.100 -0.056 0.000 0.903 62 G HN 1.133 nan 8.290 nan 0.000 0.575 63 L N -3.516 117.626 121.223 -0.136 0.000 2.630 63 L HA 0.966 5.306 4.340 0.000 0.000 0.258 63 L C 0.272 177.087 176.870 -0.092 0.000 1.072 63 L CA -0.114 54.644 54.840 -0.137 0.000 0.885 63 L CB 1.330 43.195 42.059 -0.322 0.000 1.502 63 L HN 1.700 nan 8.230 nan 0.000 0.406 64 T N -0.793 113.723 114.554 -0.062 0.000 2.912 64 T HA 0.837 5.187 4.350 0.000 0.000 0.288 64 T C -0.990 173.694 174.700 -0.027 0.000 1.030 64 T CA -0.576 61.507 62.100 -0.029 0.000 1.020 64 T CB 1.565 70.429 68.868 -0.007 0.000 1.056 64 T HN 0.574 nan 8.240 nan 0.000 0.480 65 L N 2.473 123.705 121.223 0.016 0.000 2.377 65 L HA 0.660 5.000 4.340 0.000 0.000 0.270 65 L C 1.041 177.974 176.870 0.105 0.000 0.991 65 L CA 0.494 55.367 54.840 0.055 0.000 0.851 65 L CB 0.628 42.765 42.059 0.129 0.000 1.218 65 L HN 1.243 nan 8.230 nan 0.000 0.420 66 G N 2.684 111.529 108.800 0.076 0.000 2.225 66 G HA2 -0.050 3.910 3.960 0.000 0.000 0.267 66 G HA3 -0.050 3.910 3.960 0.000 0.000 0.267 66 G C 1.014 175.940 174.900 0.043 0.000 1.024 66 G CA 0.881 46.025 45.100 0.073 0.000 0.784 66 G HN 1.695 nan 8.290 nan 0.000 0.507 67 G N -1.650 107.169 108.800 0.031 0.000 2.234 67 G HA2 -0.122 3.838 3.960 0.000 0.000 0.235 67 G HA3 -0.122 3.838 3.960 0.000 0.000 0.235 67 G C 0.402 175.314 174.900 0.021 0.000 0.997 67 G CA 1.000 46.112 45.100 0.021 0.000 0.623 67 G HN 1.787 nan 8.290 nan 0.000 0.514 68 Q N 2.114 121.933 119.800 0.031 0.000 2.307 68 Q HA 0.507 4.847 4.340 0.000 0.000 0.259 68 Q C 0.754 176.770 176.000 0.027 0.000 0.998 68 Q CA -0.262 55.560 55.803 0.033 0.000 0.923 68 Q CB 0.331 29.095 28.738 0.044 0.000 1.196 68 Q HN 0.633 nan 8.270 nan 0.000 0.416 69 K N 2.365 122.776 120.400 0.018 0.000 2.368 69 K HA 0.389 4.709 4.320 0.000 0.000 0.282 69 K C -0.916 175.687 176.600 0.005 0.000 1.035 69 K CA -0.503 55.787 56.287 0.005 0.000 0.973 69 K CB 0.527 33.029 32.500 0.004 0.000 0.957 69 K HN 0.512 nan 8.250 nan 0.000 0.474 70 C N 1.726 121.016 119.300 -0.017 0.000 2.971 70 C HA 0.513 4.973 4.460 0.000 0.000 0.310 70 C C -0.538 174.424 174.990 -0.047 0.000 1.285 70 C CA -0.804 58.202 59.018 -0.021 0.000 1.593 70 C CB 2.122 29.845 27.740 -0.030 0.000 2.076 70 C HN 0.920 nan 8.230 nan 0.000 0.472 71 S N 0.608 116.286 115.700 -0.037 0.000 2.472 71 S HA 0.522 4.992 4.470 0.000 0.000 0.303 71 S C -0.565 174.002 174.600 -0.055 0.000 1.099 71 S CA -0.487 57.692 58.200 -0.035 0.000 1.077 71 S CB 1.390 64.587 63.200 -0.006 0.000 1.031 71 S HN 0.495 nan 8.310 nan 0.000 0.487 72 V N 4.513 124.379 119.914 -0.080 0.000 2.427 72 V HA 0.136 4.256 4.120 0.000 0.000 0.268 72 V C 0.658 176.761 176.094 0.014 0.000 1.046 72 V CA -0.005 62.238 62.300 -0.096 0.000 0.970 72 V CB 0.302 31.999 31.823 -0.209 0.000 1.001 72 V HN 0.791 nan 8.190 nan 0.000 0.476 73 I N 3.844 124.426 120.570 0.021 0.000 2.339 73 I HA 0.174 4.344 4.170 0.000 0.000 0.245 73 I C 1.221 177.393 176.117 0.091 0.000 1.096 73 I CA 1.067 62.401 61.300 0.056 0.000 1.408 73 I CB -0.086 37.935 38.000 0.034 0.000 1.092 73 I HN 0.530 nan 8.210 nan 0.000 0.423 74 R N 0.317 120.859 120.500 0.070 0.000 2.584 74 R HA 0.232 4.572 4.340 0.000 0.000 0.276 74 R C -1.776 174.573 176.300 0.082 0.000 1.046 74 R CA -0.542 55.618 56.100 0.100 0.000 0.906 74 R CB 1.421 31.757 30.300 0.061 0.000 1.215 74 R HN -0.104 nan 8.270 nan 0.000 0.449 75 D N 1.621 122.107 120.400 0.144 0.000 2.464 75 D HA 0.283 4.923 4.640 0.000 0.000 0.243 75 D C -0.773 175.595 176.300 0.113 0.000 1.104 75 D CA -0.165 53.914 54.000 0.132 0.000 0.883 75 D CB 1.374 42.299 40.800 0.208 0.000 1.050 75 D HN 0.409 nan 8.370 nan 0.000 0.524 76 S N 3.565 119.301 115.700 0.061 0.000 2.846 76 S HA 0.083 4.553 4.470 0.000 0.000 0.249 76 S C 1.658 176.281 174.600 0.037 0.000 1.028 76 S CA -0.482 57.739 58.200 0.036 0.000 1.043 76 S CB 0.265 63.459 63.200 -0.010 0.000 0.990 76 S HN 0.522 nan 8.310 nan 0.000 0.564 77 L N 0.899 122.156 121.223 0.056 0.000 2.013 77 L HA -0.091 4.249 4.340 0.000 0.000 0.212 77 L C 1.389 178.305 176.870 0.078 0.000 1.073 77 L CA 1.671 56.549 54.840 0.065 0.000 0.753 77 L CB -0.273 41.807 42.059 0.035 0.000 0.890 77 L HN 0.366 nan 8.230 nan 0.000 0.432 78 L N -0.687 120.572 121.223 0.059 0.000 2.509 78 L HA 0.065 4.405 4.340 0.000 0.000 0.222 78 L C 0.947 177.857 176.870 0.067 0.000 1.123 78 L CA 0.495 55.364 54.840 0.049 0.000 0.856 78 L CB -0.708 41.365 42.059 0.023 0.000 0.985 78 L HN 0.246 nan 8.230 nan 0.000 0.456 79 Q N 0.748 120.588 119.800 0.067 0.000 2.288 79 Q HA 0.117 4.457 4.340 0.000 0.000 0.258 79 Q C -0.748 175.308 176.000 0.093 0.000 0.957 79 Q CA -0.064 55.775 55.803 0.060 0.000 0.919 79 Q CB 0.509 29.267 28.738 0.032 0.000 1.185 79 Q HN 0.212 nan 8.270 nan 0.000 0.408 80 D N 2.661 123.121 120.400 0.100 0.000 2.472 80 D HA 0.317 4.957 4.640 0.000 0.000 0.237 80 D C 0.996 177.380 176.300 0.141 0.000 1.141 80 D CA 1.599 55.686 54.000 0.146 0.000 0.875 80 D CB 0.416 41.279 40.800 0.106 0.000 1.192 80 D HN 0.810 nan 8.370 nan 0.000 0.450 81 G N 0.910 109.864 108.800 0.257 0.000 2.196 81 G HA2 -0.378 3.582 3.960 0.000 0.000 0.268 81 G HA3 -0.378 3.582 3.960 0.000 0.000 0.268 81 G C 1.042 175.870 174.900 -0.121 0.000 0.975 81 G CA 0.977 46.192 45.100 0.193 0.000 0.648 81 G HN 0.530 nan 8.290 nan 0.000 0.538 82 E N -0.625 119.403 120.200 -0.286 0.000 2.629 82 E HA 0.334 4.684 4.350 0.000 0.000 0.197 82 E C 1.334 177.343 176.600 -0.984 0.000 0.955 82 E CA 0.680 56.757 56.400 -0.538 0.000 1.191 82 E CB -0.348 29.229 29.700 -0.205 0.000 1.175 82 E HN 1.094 nan 8.360 nan 0.000 0.501 83 F N 1.164 121.147 119.950 0.054 0.000 2.925 83 F HA -0.224 4.303 4.527 0.000 0.000 0.239 83 F C -0.413 175.406 175.800 0.032 0.000 1.009 83 F CA 0.543 58.565 58.000 0.036 0.000 0.847 83 F CB -2.700 36.323 39.000 0.038 0.000 0.719 83 F HN -0.006 nan 8.300 nan 0.000 0.826 84 S N 0.286 115.990 115.700 0.006 0.000 2.579 84 S HA 0.852 5.322 4.470 0.000 0.000 0.272 84 S C -0.768 173.835 174.600 0.005 0.000 1.141 84 S CA -0.499 57.714 58.200 0.021 0.000 0.843 84 S CB 2.567 65.757 63.200 -0.017 0.000 1.122 84 S HN 1.087 nan 8.310 nan 0.000 0.468 85 M N 2.135 121.735 119.600 -0.001 0.000 2.224 85 M HA 0.497 4.977 4.480 0.000 0.000 0.281 85 M C -2.339 173.947 176.300 -0.024 0.000 1.025 85 M CA -0.279 55.011 55.300 -0.016 0.000 0.954 85 M CB 1.741 34.314 32.600 -0.045 0.000 1.639 85 M HN 0.631 nan 8.290 nan 0.000 0.461 86 D N 5.456 125.849 120.400 -0.011 0.000 2.225 86 D HA 0.647 5.287 4.640 0.000 0.000 0.248 86 D C -0.808 175.482 176.300 -0.017 0.000 1.096 86 D CA 0.201 54.199 54.000 -0.003 0.000 0.863 86 D CB 1.541 42.347 40.800 0.011 0.000 1.156 86 D HN 0.576 nan 8.370 nan 0.000 0.450 87 L N 1.502 122.719 121.223 -0.011 0.000 2.277 87 L HA 0.619 4.959 4.340 0.000 0.000 0.254 87 L C -0.101 176.780 176.870 0.017 0.000 1.044 87 L CA -0.932 53.897 54.840 -0.019 0.000 0.842 87 L CB 1.951 43.985 42.059 -0.041 0.000 1.422 87 L HN 0.005 nan 8.230 nan 0.000 0.422 88 R N 0.577 121.087 120.500 0.017 0.000 2.510 88 R HA 0.339 4.679 4.340 0.000 0.000 0.287 88 R C -1.155 175.165 176.300 0.032 0.000 1.084 88 R CA -0.486 55.632 56.100 0.031 0.000 0.934 88 R CB 1.952 32.258 30.300 0.011 0.000 1.201 88 R HN 0.839 nan 8.270 nan 0.000 0.431 89 T N 0.422 115.017 114.554 0.069 0.000 2.903 89 T HA 0.255 4.605 4.350 0.000 0.000 0.314 89 T C 0.269 174.979 174.700 0.017 0.000 1.078 89 T CA -0.207 61.935 62.100 0.071 0.000 1.114 89 T CB 1.100 70.066 68.868 0.164 0.000 0.987 89 T HN 0.351 nan 8.240 nan 0.000 0.548 90 K N 1.344 121.753 120.400 0.014 0.000 2.159 90 K HA 0.512 4.832 4.320 0.000 0.000 0.266 90 K C -0.057 176.538 176.600 -0.008 0.000 0.975 90 K CA -0.700 55.584 56.287 -0.005 0.000 0.865 90 K CB 1.612 34.111 32.500 -0.002 0.000 1.087 90 K HN 0.855 nan 8.250 nan 0.000 0.446 91 S N 0.898 116.581 115.700 -0.028 0.000 2.536 91 S HA 0.451 4.921 4.470 0.000 0.000 0.298 91 S C -0.465 174.122 174.600 -0.021 0.000 1.083 91 S CA -0.681 57.502 58.200 -0.029 0.000 0.995 91 S CB 1.768 64.928 63.200 -0.066 0.000 1.058 91 S HN 0.381 nan 8.310 nan 0.000 0.488 92 T N 2.684 117.231 114.554 -0.012 0.000 2.795 92 T HA 0.730 5.080 4.350 0.000 0.000 0.282 92 T C 0.757 175.449 174.700 -0.012 0.000 0.980 92 T CA 0.596 62.691 62.100 -0.009 0.000 1.012 92 T CB 0.503 69.370 68.868 -0.002 0.000 0.936 92 T HN 1.682 nan 8.240 nan 0.000 0.457 93 G N 2.486 111.278 108.800 -0.013 0.000 2.642 93 G HA2 -0.032 3.928 3.960 0.000 0.000 0.231 93 G HA3 -0.032 3.928 3.960 0.000 0.000 0.231 93 G C 0.569 175.455 174.900 -0.023 0.000 1.338 93 G CA -0.362 44.730 45.100 -0.014 0.000 0.883 93 G HN 1.184 nan 8.290 nan 0.000 0.570 94 G N 0.178 108.964 108.800 -0.023 0.000 3.496 94 G HA2 0.667 4.627 3.960 0.000 0.000 0.273 94 G HA3 0.667 4.627 3.960 0.000 0.000 0.273 94 G C 0.672 175.547 174.900 -0.042 0.000 1.279 94 G CA 1.347 46.428 45.100 -0.032 0.000 1.041 94 G HN 1.834 nan 8.290 nan 0.000 0.539 95 A N 1.379 124.173 122.820 -0.043 0.000 2.371 95 A HA 0.647 4.967 4.320 0.000 0.000 0.257 95 A C -1.581 175.935 177.584 -0.113 0.000 1.089 95 A CA -1.068 50.940 52.037 -0.049 0.000 0.794 95 A CB 0.651 19.637 19.000 -0.022 0.000 1.029 95 A HN 0.285 nan 8.150 nan 0.000 0.488 96 P HA 0.284 nan 4.420 nan 0.000 0.274 96 P C -0.259 176.657 177.300 -0.640 0.000 1.246 96 P CA 0.066 62.955 63.100 -0.352 0.000 0.795 96 P CB 0.708 32.197 31.700 -0.352 0.000 1.006 97 T N -1.806 112.331 114.554 -0.695 0.000 2.912 97 T HA 0.745 5.095 4.350 0.000 0.000 0.288 97 T C -0.617 173.585 174.700 -0.830 0.000 1.030 97 T CA -0.555 61.145 62.100 -0.667 0.000 1.020 97 T CB 0.745 69.456 68.868 -0.262 0.000 1.056 97 T HN 0.201 nan 8.240 nan 0.000 0.480 98 F N 0.144 120.090 119.950 -0.007 0.000 2.577 98 F HA 0.508 5.035 4.527 0.000 0.000 0.318 98 F C 0.344 176.147 175.800 0.005 0.000 1.065 98 F CA -1.423 56.575 58.000 -0.004 0.000 0.929 98 F CB 1.453 40.442 39.000 -0.018 0.000 1.237 98 F HN 0.421 nan 8.300 nan 0.000 0.468 99 N N 1.184 120.005 118.700 0.203 0.000 2.488 99 N HA 0.434 5.174 4.740 0.000 0.000 0.274 99 N C -0.970 174.618 175.510 0.130 0.000 1.111 99 N CA -0.036 53.088 53.050 0.123 0.000 0.974 99 N CB 1.752 40.288 38.487 0.083 0.000 1.089 99 N HN 0.279 nan 8.380 nan 0.000 0.465 100 V N 1.490 121.471 119.914 0.111 0.000 2.680 100 V HA 0.509 4.629 4.120 0.000 0.000 0.309 100 V C 0.138 176.274 176.094 0.070 0.000 1.052 100 V CA -0.592 61.787 62.300 0.133 0.000 0.908 100 V CB 2.185 34.113 31.823 0.175 0.000 1.001 100 V HN 0.592 nan 8.190 nan 0.000 0.431 101 T N 2.979 117.569 114.554 0.061 0.000 2.893 101 T HA 0.669 5.019 4.350 0.000 0.000 0.293 101 T C -0.925 173.763 174.700 -0.020 0.000 1.027 101 T CA -0.457 61.656 62.100 0.021 0.000 0.988 101 T CB 1.936 70.828 68.868 0.039 0.000 1.043 101 T HN 0.383 nan 8.240 nan 0.000 0.461 102 V N 3.500 123.388 119.914 -0.043 0.000 2.483 102 V HA 0.641 4.761 4.120 0.000 0.000 0.297 102 V C 0.255 176.339 176.094 -0.017 0.000 1.027 102 V CA -0.851 61.397 62.300 -0.087 0.000 0.855 102 V CB 1.767 33.501 31.823 -0.149 0.000 0.995 102 V HN 1.119 nan 8.190 nan 0.000 0.424 103 T N 1.590 116.154 114.554 0.017 0.000 2.940 103 T HA 0.752 5.102 4.350 0.000 0.000 0.288 103 T C -0.715 174.022 174.700 0.062 0.000 1.033 103 T CA -0.899 61.280 62.100 0.132 0.000 1.033 103 T CB 2.406 71.415 68.868 0.235 0.000 1.079 103 T HN 0.633 nan 8.240 nan 0.000 0.496 104 K N 1.009 121.483 120.400 0.123 0.000 2.427 104 K HA 0.594 4.914 4.320 0.000 0.000 0.252 104 K C -0.159 176.389 176.600 -0.087 0.000 0.931 104 K CA -0.595 55.681 56.287 -0.018 0.000 0.793 104 K CB 1.953 34.409 32.500 -0.073 0.000 1.211 104 K HN 0.986 nan 8.250 nan 0.000 0.426 105 T N -0.945 113.577 114.554 -0.053 0.000 2.780 105 T HA 0.203 4.553 4.350 0.000 0.000 0.263 105 T C 0.788 175.506 174.700 0.030 0.000 0.993 105 T CA -0.333 61.701 62.100 -0.111 0.000 1.010 105 T CB 0.431 69.266 68.868 -0.056 0.000 1.642 105 T HN 0.509 nan 8.240 nan 0.000 0.587 106 D N 0.008 120.414 120.400 0.009 0.000 2.149 106 D HA 0.057 4.697 4.640 0.000 0.000 0.201 106 D C 1.363 177.655 176.300 -0.013 0.000 0.972 106 D CA 1.100 55.113 54.000 0.023 0.000 0.835 106 D CB 0.102 40.889 40.800 -0.022 0.000 0.966 106 D HN 0.382 nan 8.370 nan 0.000 0.476 107 K N -1.262 119.120 120.400 -0.031 0.000 2.440 107 K HA 0.234 4.554 4.320 0.000 0.000 0.207 107 K C -0.273 176.142 176.600 -0.309 0.000 1.112 107 K CA 0.072 56.251 56.287 -0.180 0.000 1.036 107 K CB 1.754 34.296 32.500 0.069 0.000 0.935 107 K HN -0.100 nan 8.250 nan 0.000 0.564 108 T N 0.004 114.501 114.554 -0.094 0.000 2.901 108 T HA 0.579 4.929 4.350 0.000 0.000 0.293 108 T C -1.080 173.601 174.700 -0.031 0.000 1.084 108 T CA -0.729 61.213 62.100 -0.264 0.000 1.008 108 T CB 1.740 70.398 68.868 -0.351 0.000 1.170 108 T HN -0.140 nan 8.240 nan 0.000 0.509 109 L N 1.654 122.761 121.223 -0.195 0.000 2.362 109 L HA 0.705 5.045 4.340 0.000 0.000 0.275 109 L C -0.995 175.738 176.870 -0.228 0.000 0.998 109 L CA -1.090 53.635 54.840 -0.192 0.000 0.820 109 L CB 1.984 43.902 42.059 -0.234 0.000 1.270 109 L HN 0.330 nan 8.230 nan 0.000 0.415 110 V N 4.673 124.493 119.914 -0.155 0.000 2.417 110 V HA 0.483 4.603 4.120 0.000 0.000 0.291 110 V C -0.300 175.702 176.094 -0.154 0.000 1.024 110 V CA -0.464 61.762 62.300 -0.123 0.000 0.861 110 V CB 1.906 33.716 31.823 -0.021 0.000 0.985 110 V HN 0.455 nan 8.190 nan 0.000 0.436 111 L N 6.008 127.096 121.223 -0.226 0.000 2.362 111 L HA 0.656 4.996 4.340 0.000 0.000 0.275 111 L C -0.599 176.245 176.870 -0.042 0.000 0.998 111 L CA -0.082 54.537 54.840 -0.369 0.000 0.820 111 L CB 1.828 43.247 42.059 -1.068 0.000 1.270 111 L HN 0.419 nan 8.230 nan 0.000 0.415 112 L N 3.664 124.965 121.223 0.130 0.000 2.408 112 L HA 0.624 4.965 4.340 0.000 0.000 0.268 112 L C -0.879 176.182 176.870 0.318 0.000 0.986 112 L CA -0.448 54.553 54.840 0.268 0.000 0.820 112 L CB 2.307 44.443 42.059 0.128 0.000 1.303 112 L HN 0.654 nan 8.230 nan 0.000 0.411 113 M N 2.332 122.063 119.600 0.219 0.000 2.190 113 M HA 0.516 4.996 4.480 0.000 0.000 0.312 113 M C 0.007 176.291 176.300 -0.027 0.000 0.990 113 M CA -0.405 54.926 55.300 0.052 0.000 0.927 113 M CB 1.718 34.181 32.600 -0.230 0.000 1.571 113 M HN 0.652 nan 8.290 nan 0.000 0.427 114 G N 3.815 112.634 108.800 0.032 0.000 2.539 114 G HA2 0.291 4.251 3.960 0.000 0.000 0.258 114 G HA3 0.291 4.251 3.960 0.000 0.000 0.258 114 G C -0.725 174.179 174.900 0.006 0.000 1.202 114 G CA -0.511 44.608 45.100 0.033 0.000 0.851 114 G HN 0.734 nan 8.290 nan 0.000 0.556 115 K N -0.368 120.042 120.400 0.017 0.000 2.102 115 K HA 0.182 4.502 4.320 0.000 0.000 0.244 115 K C 0.625 177.390 176.600 0.274 0.000 1.021 115 K CA -0.323 55.983 56.287 0.030 0.000 0.913 115 K CB 0.826 33.334 32.500 0.014 0.000 1.062 115 K HN 0.667 nan 8.250 nan 0.000 0.485 116 E N 0.082 120.529 120.200 0.412 0.000 2.452 116 E HA -0.048 4.302 4.350 0.000 0.000 0.261 116 E C 0.453 177.142 176.600 0.148 0.000 0.987 116 E CA 1.025 57.613 56.400 0.312 0.000 0.926 116 E CB 0.059 29.910 29.700 0.250 0.000 0.934 116 E HN 0.699 nan 8.360 nan 0.000 0.452 117 G N 2.693 111.553 108.800 0.100 0.000 2.179 117 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 117 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 117 G C 0.090 175.054 174.900 0.106 0.000 0.977 117 G CA 0.138 45.287 45.100 0.081 0.000 0.641 117 G HN 0.532 nan 8.290 nan 0.000 0.533 118 V N 4.477 124.460 119.914 0.116 0.000 2.432 118 V HA 0.415 4.535 4.120 0.000 0.000 0.271 118 V C 1.060 177.221 176.094 0.112 0.000 1.046 118 V CA -0.699 61.666 62.300 0.108 0.000 0.945 118 V CB 0.863 32.722 31.823 0.060 0.000 0.992 118 V HN 0.545 nan 8.190 nan 0.000 0.471 119 H N 3.427 122.521 119.070 0.040 0.000 2.815 119 H HA 0.117 4.673 4.556 0.000 0.000 0.350 119 H C 1.337 176.688 175.328 0.039 0.000 1.080 119 H CA -0.018 56.050 56.048 0.033 0.000 1.433 119 H CB 1.007 30.783 29.762 0.023 0.000 1.432 119 H HN 0.634 nan 8.280 nan 0.000 0.592 120 G N 2.190 111.021 108.800 0.052 0.000 2.462 120 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 120 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 120 G C 1.678 176.551 174.900 -0.046 0.000 1.121 120 G CA 0.527 45.629 45.100 0.004 0.000 0.758 120 G HN 0.801 nan 8.290 nan 0.000 0.559 121 G N 0.432 109.217 108.800 -0.024 0.000 2.422 121 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 121 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 121 G C 1.683 176.489 174.900 -0.156 0.000 1.140 121 G CA 0.674 45.767 45.100 -0.012 0.000 0.775 121 G HN 0.439 nan 8.290 nan 0.000 0.545 122 L N 0.194 121.122 121.223 -0.491 0.000 2.095 122 L HA 0.066 4.406 4.340 0.000 0.000 0.204 122 L C 2.656 179.438 176.870 -0.146 0.000 1.080 122 L CA 0.503 55.131 54.840 -0.353 0.000 0.759 122 L CB -0.120 41.614 42.059 -0.543 0.000 0.914 122 L HN 0.049 nan 8.230 nan 0.000 0.439 123 I N 0.423 120.915 120.570 -0.129 0.000 2.208 123 I HA -0.328 3.842 4.170 0.000 0.000 0.245 123 I C 2.367 178.492 176.117 0.013 0.000 1.097 123 I CA 1.432 62.715 61.300 -0.029 0.000 1.363 123 I CB -1.620 36.379 38.000 -0.002 0.000 1.051 123 I HN 0.519 nan 8.210 nan 0.000 0.413 124 N N 2.209 120.911 118.700 0.003 0.000 2.188 124 N HA -0.217 4.523 4.740 0.000 0.000 0.184 124 N C 1.811 177.376 175.510 0.092 0.000 1.018 124 N CA 1.700 54.773 53.050 0.039 0.000 0.858 124 N CB 0.190 38.683 38.487 0.010 0.000 0.989 124 N HN 0.505 nan 8.380 nan 0.000 0.426 125 K N 1.049 121.493 120.400 0.073 0.000 2.062 125 K HA -0.068 4.252 4.320 0.000 0.000 0.205 125 K C 2.160 178.881 176.600 0.201 0.000 1.051 125 K CA 1.133 57.514 56.287 0.156 0.000 0.941 125 K CB -0.290 32.268 32.500 0.097 0.000 0.719 125 K HN -0.025 nan 8.250 nan 0.000 0.440 126 K N 0.297 120.763 120.400 0.110 0.000 2.103 126 K HA -0.135 4.185 4.320 0.000 0.000 0.207 126 K C 1.989 178.652 176.600 0.105 0.000 1.048 126 K CA 1.629 57.969 56.287 0.089 0.000 0.930 126 K CB -0.368 32.163 32.500 0.052 0.000 0.716 126 K HN 0.360 nan 8.250 nan 0.000 0.444 127 C N 0.017 119.390 119.300 0.122 0.000 2.476 127 C HA -0.073 4.387 4.460 0.000 0.000 0.278 127 C C 2.525 177.616 174.990 0.168 0.000 1.274 127 C CA 0.613 59.707 59.018 0.126 0.000 1.713 127 C CB -0.945 26.861 27.740 0.110 0.000 2.039 127 C HN 0.671 nan 8.230 nan 0.000 0.484 128 Y N 1.874 122.240 120.300 0.110 0.000 2.165 128 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 128 Y C 2.183 178.193 175.900 0.184 0.000 1.155 128 Y CA 2.336 60.533 58.100 0.162 0.000 1.164 128 Y CB -0.631 37.881 38.460 0.087 0.000 0.978 128 Y HN 0.434 nan 8.280 nan 0.000 0.513 129 E N -0.495 119.649 120.200 -0.095 0.000 2.106 129 E HA -0.207 4.143 4.350 0.000 0.000 0.192 129 E C 2.057 178.618 176.600 -0.064 0.000 0.984 129 E CA 1.308 57.601 56.400 -0.177 0.000 0.806 129 E CB -0.219 29.504 29.700 0.039 0.000 0.750 129 E HN 0.502 nan 8.360 nan 0.000 0.458 130 M N 0.879 120.495 119.600 0.026 0.000 2.132 130 M HA -0.029 4.451 4.480 0.000 0.000 0.263 130 M C 2.058 178.439 176.300 0.135 0.000 1.065 130 M CA 1.670 57.029 55.300 0.098 0.000 1.122 130 M CB -0.379 32.297 32.600 0.127 0.000 1.365 130 M HN 0.041 nan 8.290 nan 0.000 0.411 131 A N -1.089 121.777 122.820 0.076 0.000 1.933 131 A HA -0.110 4.210 4.320 0.000 0.000 0.218 131 A C 2.244 179.808 177.584 -0.034 0.000 1.175 131 A CA 2.126 54.191 52.037 0.047 0.000 0.628 131 A CB -1.084 17.978 19.000 0.104 0.000 0.814 131 A HN 0.596 nan 8.150 nan 0.000 0.444 132 S N -1.102 114.549 115.700 -0.081 0.000 2.383 132 S HA -0.172 4.298 4.470 0.000 0.000 0.227 132 S C 1.951 176.546 174.600 -0.007 0.000 1.026 132 S CA 1.064 59.207 58.200 -0.096 0.000 0.981 132 S CB -0.596 62.465 63.200 -0.232 0.000 0.818 132 S HN 0.803 nan 8.310 nan 0.000 0.472 133 H N 1.086 120.139 119.070 -0.029 0.000 2.321 133 H HA -0.040 4.516 4.556 0.000 0.000 0.300 133 H C 1.992 177.367 175.328 0.078 0.000 1.087 133 H CA 1.351 57.419 56.048 0.034 0.000 1.319 133 H CB -0.342 29.460 29.762 0.067 0.000 1.379 133 H HN 0.215 nan 8.280 nan 0.000 0.501 134 L N 1.500 122.825 121.223 0.169 0.000 2.046 134 L HA -0.115 4.225 4.340 0.000 0.000 0.208 134 L C 2.933 179.852 176.870 0.081 0.000 1.077 134 L CA 1.377 56.315 54.840 0.162 0.000 0.747 134 L CB -0.866 41.331 42.059 0.231 0.000 0.896 134 L HN 0.239 nan 8.230 nan 0.000 0.432 135 R N -0.833 119.665 120.500 -0.003 0.000 2.105 135 R HA -0.157 4.183 4.340 0.000 0.000 0.239 135 R C 2.248 178.527 176.300 -0.036 0.000 1.135 135 R CA 1.264 57.331 56.100 -0.055 0.000 0.967 135 R CB -0.341 29.861 30.300 -0.162 0.000 0.861 135 R HN 0.362 nan 8.270 nan 0.000 0.442 136 R N 0.011 120.479 120.500 -0.052 0.000 2.148 136 R HA -0.004 4.336 4.340 0.000 0.000 0.227 136 R C 1.315 177.588 176.300 -0.046 0.000 1.103 136 R CA 1.190 57.258 56.100 -0.053 0.000 0.983 136 R CB 0.150 30.404 30.300 -0.076 0.000 0.874 136 R HN 0.055 nan 8.270 nan 0.000 0.451 137 S N 0.584 116.263 115.700 -0.035 0.000 2.583 137 S HA 0.076 4.546 4.470 0.000 0.000 0.239 137 S C -0.341 174.326 174.600 0.111 0.000 0.966 137 S CA -0.294 57.927 58.200 0.036 0.000 0.973 137 S CB 0.729 63.950 63.200 0.035 0.000 0.794 137 S HN 0.151 nan 8.310 nan 0.000 0.463 138 Q N -0.320 119.503 119.800 0.039 0.000 2.487 138 Q HA -0.165 4.175 4.340 0.000 0.000 0.279 138 Q C -0.899 175.044 176.000 -0.095 0.000 1.228 138 Q CA 0.882 56.666 55.803 -0.032 0.000 0.873 138 Q CB -2.399 26.293 28.738 -0.077 0.000 1.260 138 Q HN 0.678 nan 8.270 nan 0.000 0.471 139 Y N 0.000 120.321 120.300 0.035 0.000 2.660 139 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 139 Y CA 0.000 58.165 58.100 0.109 0.000 1.940 139 Y CB 0.000 38.591 38.460 0.219 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758