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 1voy_1_L DATA FIRST_RESID 2 DATA SEQUENCE IMPQSRLDVA DNSGAREIMC IRVLNSGIGG KGLTTGGGGN KRYAHVGDII DATA SEQUENCE VASVKDAAPR GAVKAGDVVK AVVVRTSHAI KRADGSTIRF DRNAAVIINN DATA SEQUENCE QGEPRGTRVF GPVARELRDR RFMKIVSLAP EV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.182 176.117 0.108 0.000 1.063 2 I CA 0.000 61.375 61.300 0.125 0.000 1.566 2 I CB 0.000 38.113 38.000 0.188 0.000 1.214 3 M N 3.836 123.510 119.600 0.123 0.000 7.119 3 M HA -0.142 4.338 4.480 0.000 0.000 0.157 3 M C -2.172 174.155 176.300 0.046 0.000 0.628 3 M CA 0.661 56.004 55.300 0.072 0.000 1.296 3 M CB -1.516 31.120 32.600 0.059 0.000 0.551 3 M HN 0.743 nan 8.290 nan 0.000 0.190 4 P HA -0.159 nan 4.420 nan 0.000 0.207 4 P C 1.014 178.327 177.300 0.021 0.000 1.072 4 P CA 1.634 64.748 63.100 0.023 0.000 0.798 4 P CB -0.191 31.520 31.700 0.017 0.000 0.570 5 Q N -0.264 119.546 119.800 0.017 0.000 1.858 5 Q HA -0.149 4.191 4.340 0.000 0.000 0.240 5 Q C -0.217 175.793 176.000 0.018 0.000 1.014 5 Q CA 1.523 57.335 55.803 0.015 0.000 0.884 5 Q CB -1.353 27.392 28.738 0.012 0.000 0.957 5 Q HN 0.125 nan 8.270 nan 0.000 0.419 6 S N 0.776 116.487 115.700 0.018 0.000 3.024 6 S HA -0.092 4.378 4.470 0.000 0.000 0.819 6 S C -0.805 173.807 174.600 0.020 0.000 0.863 6 S CA 0.200 58.412 58.200 0.021 0.000 1.423 6 S CB -0.403 62.812 63.200 0.026 0.000 1.032 6 S HN 0.422 nan 8.310 nan 0.000 0.510 7 R N 2.218 122.730 120.500 0.020 0.000 2.357 7 R HA 0.742 5.082 4.340 0.000 0.000 0.296 7 R C 0.479 176.795 176.300 0.026 0.000 1.052 7 R CA -0.339 55.774 56.100 0.020 0.000 0.988 7 R CB 0.520 30.831 30.300 0.017 0.000 1.025 7 R HN 0.532 nan 8.270 nan 0.000 0.469 8 L N 0.388 121.628 121.223 0.028 0.000 2.218 8 L HA 0.508 4.848 4.340 0.000 0.000 0.243 8 L C -0.141 176.750 176.870 0.036 0.000 1.132 8 L CA -1.010 53.851 54.840 0.035 0.000 1.052 8 L CB 0.988 43.067 42.059 0.032 0.000 1.599 8 L HN 0.665 nan 8.230 nan 0.000 0.468 9 D N -0.468 119.958 120.400 0.042 0.000 2.720 9 D HA 0.254 4.894 4.640 0.000 0.000 0.232 9 D C -0.300 176.027 176.300 0.046 0.000 1.173 9 D CA -0.304 53.723 54.000 0.044 0.000 1.082 9 D CB 0.666 41.496 40.800 0.049 0.000 1.235 9 D HN 0.271 nan 8.370 nan 0.000 0.636 10 V N -0.990 118.956 119.914 0.055 0.000 2.644 10 V HA 0.400 4.520 4.120 0.000 0.000 0.303 10 V C 0.773 176.900 176.094 0.055 0.000 1.058 10 V CA 0.145 62.484 62.300 0.065 0.000 1.228 10 V CB -1.182 30.699 31.823 0.097 0.000 0.861 10 V HN 0.807 nan 8.190 nan 0.000 0.484 11 A N 3.362 126.212 122.820 0.049 0.000 3.453 11 A HA 0.346 4.666 4.320 0.000 0.000 0.159 11 A C 1.295 178.906 177.584 0.045 0.000 1.974 11 A CA 0.495 52.555 52.037 0.038 0.000 1.121 11 A CB -0.535 18.483 19.000 0.030 0.000 1.879 11 A HN 0.906 nan 8.150 nan 0.000 0.752 12 D N -0.421 120.001 120.400 0.037 0.000 2.403 12 D HA -0.134 4.506 4.640 0.000 0.000 0.227 12 D C 0.719 177.051 176.300 0.053 0.000 0.995 12 D CA 1.086 55.110 54.000 0.040 0.000 0.928 12 D CB -0.266 40.551 40.800 0.028 0.000 0.887 12 D HN 0.454 nan 8.370 nan 0.000 0.529 13 N N -0.959 117.778 118.700 0.062 0.000 2.741 13 N HA -0.244 4.496 4.740 0.000 0.000 0.251 13 N C 0.463 175.997 175.510 0.040 0.000 1.112 13 N CA 0.780 53.871 53.050 0.067 0.000 0.750 13 N CB -1.207 37.339 38.487 0.098 0.000 1.119 13 N HN 0.170 nan 8.380 nan 0.000 0.561 14 S N -1.065 114.654 115.700 0.032 0.000 2.329 14 S HA 0.243 4.713 4.470 0.000 0.000 0.215 14 S C 1.078 175.688 174.600 0.017 0.000 1.031 14 S CA 1.121 59.334 58.200 0.021 0.000 0.985 14 S CB 0.156 63.367 63.200 0.019 0.000 0.917 14 S HN 0.754 nan 8.310 nan 0.000 0.441 15 G N -0.925 107.886 108.800 0.020 0.000 2.646 15 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 15 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 15 G C -0.943 173.969 174.900 0.020 0.000 1.445 15 G CA -0.103 45.007 45.100 0.016 0.000 0.814 15 G HN 0.984 nan 8.290 nan 0.000 0.495 16 A N -0.337 122.494 122.820 0.019 0.000 4.207 16 A HA -0.057 4.263 4.320 0.000 0.000 0.604 16 A C 0.586 178.187 177.584 0.027 0.000 0.810 16 A CA 1.181 53.231 52.037 0.021 0.000 0.449 16 A CB -0.491 18.519 19.000 0.017 0.000 3.445 16 A HN 1.347 nan 8.150 nan 0.000 0.518 17 R N 0.485 121.001 120.500 0.027 0.000 2.700 17 R HA 0.331 4.671 4.340 0.000 0.000 0.399 17 R C -0.935 175.381 176.300 0.027 0.000 1.115 17 R CA 0.107 56.226 56.100 0.032 0.000 1.058 17 R CB 0.593 30.913 30.300 0.034 0.000 1.389 17 R HN 0.668 nan 8.270 nan 0.000 0.582 18 E N 1.691 121.905 120.200 0.023 0.000 2.281 18 E HA 0.357 4.707 4.350 0.000 0.000 0.266 18 E C -0.589 176.022 176.600 0.019 0.000 0.893 18 E CA -0.420 55.992 56.400 0.020 0.000 0.798 18 E CB 1.883 31.593 29.700 0.017 0.000 1.245 18 E HN 0.213 nan 8.360 nan 0.000 0.410 19 I N -2.036 118.545 120.570 0.019 0.000 3.457 19 I HA 0.731 4.901 4.170 0.000 0.000 0.307 19 I C -0.810 175.316 176.117 0.015 0.000 1.138 19 I CA -1.197 60.113 61.300 0.017 0.000 0.974 19 I CB 1.769 39.780 38.000 0.018 0.000 1.324 19 I HN 0.293 nan 8.210 nan 0.000 0.485 20 M N 1.233 120.841 119.600 0.014 0.000 2.813 20 M HA 0.627 5.107 4.480 0.000 0.000 0.270 20 M C -1.555 174.752 176.300 0.012 0.000 1.267 20 M CA -0.429 54.879 55.300 0.013 0.000 0.822 20 M CB 2.017 34.624 32.600 0.012 0.000 1.671 20 M HN 1.018 nan 8.290 nan 0.000 0.468 21 C N 0.863 120.170 119.300 0.012 0.000 3.253 21 C HA 0.710 5.170 4.460 0.000 0.000 0.342 21 C C -0.570 174.428 174.990 0.013 0.000 1.306 21 C CA -0.289 58.736 59.018 0.012 0.000 1.207 21 C CB 1.563 29.310 27.740 0.011 0.000 1.479 21 C HN 0.918 nan 8.230 nan 0.000 0.469 22 I N 0.684 121.262 120.570 0.014 0.000 5.154 22 I HA 0.286 4.456 4.170 0.000 0.000 0.321 22 I C 0.013 176.139 176.117 0.016 0.000 1.120 22 I CA 0.256 61.566 61.300 0.015 0.000 1.524 22 I CB -0.358 37.649 38.000 0.012 0.000 1.880 22 I HN 0.716 nan 8.210 nan 0.000 0.588 23 R N 1.540 122.047 120.500 0.013 0.000 2.540 23 R HA 0.566 4.906 4.340 0.000 0.000 0.287 23 R C -1.017 175.289 176.300 0.011 0.000 0.980 23 R CA -0.225 55.883 56.100 0.012 0.000 0.966 23 R CB 2.278 32.584 30.300 0.010 0.000 1.106 23 R HN -0.010 nan 8.270 nan 0.000 0.480 24 V N 5.603 125.524 119.914 0.012 0.000 2.513 24 V HA 0.558 4.678 4.120 0.000 0.000 0.299 24 V C -1.065 175.033 176.094 0.007 0.000 1.035 24 V CA -0.751 61.554 62.300 0.008 0.000 0.889 24 V CB 1.651 33.481 31.823 0.012 0.000 0.988 24 V HN 0.559 nan 8.190 nan 0.000 0.440 25 L N 5.862 127.087 121.223 0.004 0.000 2.434 25 L HA 0.734 5.074 4.340 0.000 0.000 0.260 25 L C -1.313 175.561 176.870 0.007 0.000 0.983 25 L CA -0.261 54.583 54.840 0.006 0.000 0.820 25 L CB 2.137 44.199 42.059 0.005 0.000 1.361 25 L HN 0.970 nan 8.230 nan 0.000 0.410 26 N N 0.114 118.820 118.700 0.010 0.000 3.185 26 N HA 0.547 5.287 4.740 0.000 0.000 0.238 26 N C -0.608 174.910 175.510 0.013 0.000 1.451 26 N CA 0.478 53.537 53.050 0.015 0.000 0.888 26 N CB 1.769 40.272 38.487 0.026 0.000 1.413 26 N HN 0.557 nan 8.380 nan 0.000 0.511 27 S N -1.000 114.707 115.700 0.012 0.000 2.551 27 S HA 0.316 4.786 4.470 0.000 0.000 0.236 27 S C 0.847 175.450 174.600 0.005 0.000 0.915 27 S CA 0.321 58.526 58.200 0.008 0.000 1.525 27 S CB -0.146 63.056 63.200 0.003 0.000 1.256 27 S HN 1.580 nan 8.310 nan 0.000 0.641 28 G N 1.943 110.746 108.800 0.006 0.000 2.198 28 G HA2 -0.171 3.789 3.960 0.000 0.000 0.257 28 G HA3 -0.171 3.789 3.960 0.000 0.000 0.257 28 G C -0.108 174.786 174.900 -0.011 0.000 1.042 28 G CA 0.575 45.674 45.100 -0.003 0.000 0.791 28 G HN 0.601 nan 8.290 nan 0.000 0.502 29 I N -1.646 118.918 120.570 -0.011 0.000 3.170 29 I HA 0.753 4.923 4.170 0.000 0.000 0.312 29 I C 1.322 177.425 176.117 -0.022 0.000 1.085 29 I CA -0.403 60.886 61.300 -0.018 0.000 0.999 29 I CB 1.133 39.123 38.000 -0.016 0.000 1.233 29 I HN 0.124 nan 8.210 nan 0.000 0.467 30 G N -0.208 108.573 108.800 -0.032 0.000 3.377 30 G HA2 0.454 4.414 3.960 0.000 0.000 0.257 30 G HA3 0.454 4.414 3.960 0.000 0.000 0.257 30 G C 0.546 175.422 174.900 -0.041 0.000 1.038 30 G CA 0.254 45.330 45.100 -0.040 0.000 0.809 30 G HN 1.078 nan 8.290 nan 0.000 0.526 31 G N 0.309 109.089 108.800 -0.033 0.000 3.669 31 G HA2 0.060 4.020 3.960 0.000 0.000 0.230 31 G HA3 0.060 4.020 3.960 0.000 0.000 0.230 31 G C 0.338 175.222 174.900 -0.026 0.000 2.671 31 G CA 0.202 45.284 45.100 -0.030 0.000 0.975 31 G HN 0.229 nan 8.290 nan 0.000 0.448 32 K N 0.309 120.697 120.400 -0.021 0.000 2.004 32 K HA 0.628 4.948 4.320 0.000 0.000 0.217 32 K C 1.793 178.385 176.600 -0.014 0.000 1.026 32 K CA 2.516 58.792 56.287 -0.017 0.000 0.979 32 K CB -0.275 32.217 32.500 -0.014 0.000 0.818 32 K HN 0.791 nan 8.250 nan 0.000 0.447 33 G N -1.592 107.201 108.800 -0.011 0.000 3.183 33 G HA2 0.271 4.231 3.960 0.000 0.000 0.140 33 G HA3 0.271 4.231 3.960 0.000 0.000 0.140 33 G C -1.461 173.435 174.900 -0.007 0.000 1.209 33 G CA -0.405 44.689 45.100 -0.009 0.000 1.438 33 G HN 0.191 nan 8.290 nan 0.000 0.700 34 L N 1.873 123.093 121.223 -0.005 0.000 2.438 34 L HA 0.688 5.028 4.340 0.000 0.000 0.270 34 L C 0.008 176.876 176.870 -0.003 0.000 0.972 34 L CA -0.597 54.241 54.840 -0.004 0.000 0.831 34 L CB 2.368 44.425 42.059 -0.003 0.000 1.273 34 L HN 0.884 nan 8.230 nan 0.000 0.405 35 T N -2.268 112.284 114.554 -0.002 0.000 2.654 35 T HA 0.439 4.789 4.350 0.000 0.000 0.289 35 T C -0.264 174.436 174.700 -0.000 0.000 1.062 35 T CA -0.670 61.429 62.100 -0.002 0.000 1.041 35 T CB 1.903 70.769 68.868 -0.002 0.000 1.417 35 T HN 0.273 nan 8.240 nan 0.000 0.510 36 T N 1.263 115.817 114.554 0.000 0.000 3.262 36 T HA 0.682 5.032 4.350 0.000 0.000 0.374 36 T C 0.622 175.323 174.700 0.002 0.000 1.504 36 T CA 0.264 62.365 62.100 0.001 0.000 1.158 36 T CB -0.285 68.583 68.868 0.001 0.000 1.157 36 T HN 1.340 nan 8.240 nan 0.000 0.644 37 G N 0.865 109.666 108.800 0.002 0.000 2.217 37 G HA2 0.411 4.371 3.960 0.000 0.000 0.173 37 G HA3 0.411 4.371 3.960 0.000 0.000 0.173 37 G C 0.131 175.034 174.900 0.005 0.000 1.324 37 G CA 0.042 45.145 45.100 0.004 0.000 1.225 37 G HN 1.187 nan 8.290 nan 0.000 0.494 38 G N -1.581 107.223 108.800 0.006 0.000 1.929 38 G HA2 0.615 4.575 3.960 0.000 0.000 0.219 38 G HA3 0.615 4.575 3.960 0.000 0.000 0.219 38 G C 1.269 176.176 174.900 0.011 0.000 2.200 38 G CA 1.417 46.521 45.100 0.007 0.000 1.552 38 G HN 3.011 nan 8.290 nan 0.000 0.498 39 G N -1.657 107.151 108.800 0.014 0.000 2.358 39 G HA2 0.673 4.633 3.960 0.000 0.000 0.301 39 G HA3 0.673 4.633 3.960 0.000 0.000 0.301 39 G C 0.157 175.070 174.900 0.021 0.000 1.539 39 G CA 1.357 46.469 45.100 0.019 0.000 0.893 39 G HN 2.437 nan 8.290 nan 0.000 0.636 40 G N 0.040 108.855 108.800 0.024 0.000 2.767 40 G HA2 0.143 4.103 3.960 0.000 0.000 0.228 40 G HA3 0.143 4.103 3.960 0.000 0.000 0.228 40 G C 0.423 175.339 174.900 0.026 0.000 1.271 40 G CA 0.501 45.616 45.100 0.024 0.000 1.029 40 G HN 1.445 nan 8.290 nan 0.000 0.543 41 N N 0.446 119.163 118.700 0.029 0.000 2.434 41 N HA 0.037 4.777 4.740 0.000 0.000 0.196 41 N C 0.795 176.323 175.510 0.030 0.000 1.183 41 N CA 0.070 53.135 53.050 0.025 0.000 0.849 41 N CB 0.373 38.873 38.487 0.021 0.000 0.992 41 N HN 0.561 nan 8.380 nan 0.000 0.460 42 K N 0.921 121.349 120.400 0.047 0.000 2.948 42 K HA 0.183 4.503 4.320 0.000 0.000 0.323 42 K C 1.064 177.696 176.600 0.053 0.000 1.015 42 K CA -0.177 56.153 56.287 0.072 0.000 1.117 42 K CB 0.220 32.807 32.500 0.145 0.000 1.264 42 K HN 0.118 nan 8.250 nan 0.000 0.486 43 R N -0.199 120.350 120.500 0.081 0.000 2.518 43 R HA 0.170 4.510 4.340 0.000 0.000 0.419 43 R C -0.107 176.266 176.300 0.122 0.000 0.902 43 R CA -0.215 55.896 56.100 0.018 0.000 1.146 43 R CB -0.147 30.091 30.300 -0.104 0.000 1.652 43 R HN 0.957 nan 8.270 nan 0.000 0.555 44 Y N -2.724 117.538 120.300 -0.063 0.000 2.494 44 Y HA 0.774 5.324 4.550 -0.000 0.000 0.270 44 Y C -1.419 174.406 175.900 -0.126 0.000 1.701 44 Y CA -1.163 56.899 58.100 -0.065 0.000 1.059 44 Y CB 0.292 38.733 38.460 -0.032 0.000 3.760 44 Y HN 0.011 nan 8.280 nan 0.000 0.272 45 A N -0.215 122.359 122.820 -0.410 0.000 2.566 45 A HA 0.767 5.087 4.320 0.000 0.000 0.291 45 A C -0.946 176.099 177.584 -0.898 0.000 1.278 45 A CA -0.357 51.354 52.037 -0.543 0.000 0.711 45 A CB 1.071 19.944 19.000 -0.211 0.000 1.332 45 A HN 0.848 nan 8.150 nan 0.000 0.478 46 H N -2.306 116.577 119.070 -0.311 0.000 2.534 46 H HA 0.465 5.021 4.556 0.000 0.000 0.201 46 H C 0.986 176.217 175.328 -0.162 0.000 1.042 46 H CA 1.897 57.788 56.048 -0.261 0.000 1.315 46 H CB 0.651 30.303 29.762 -0.182 0.000 1.268 46 H HN 0.775 nan 8.280 nan 0.000 0.474 47 V N -1.120 118.818 119.914 0.040 0.000 5.792 47 V HA 0.295 4.415 4.120 0.000 0.000 0.101 47 V C 0.194 176.279 176.094 -0.015 0.000 1.094 47 V CA 0.759 63.049 62.300 -0.016 0.000 0.923 47 V CB 0.279 32.088 31.823 -0.025 0.000 1.282 47 V HN 0.468 nan 8.190 nan 0.000 0.679 48 G N 2.128 110.927 108.800 -0.002 0.000 3.636 48 G HA2 0.484 4.444 3.960 0.000 0.000 0.260 48 G HA3 0.484 4.444 3.960 0.000 0.000 0.260 48 G C -0.646 174.258 174.900 0.007 0.000 1.014 48 G CA 0.216 45.317 45.100 0.001 0.000 1.797 48 G HN 0.585 nan 8.290 nan 0.000 0.637 49 D N -0.138 120.267 120.400 0.007 0.000 2.560 49 D HA 0.457 5.097 4.640 0.000 0.000 0.277 49 D C 1.396 177.697 176.300 0.001 0.000 1.194 49 D CA -0.743 53.265 54.000 0.013 0.000 1.092 49 D CB 0.982 41.789 40.800 0.013 0.000 1.169 49 D HN -0.049 nan 8.370 nan 0.000 0.607 50 I N -0.251 120.320 120.570 0.001 0.000 3.098 50 I HA 0.130 4.300 4.170 0.000 0.000 0.241 50 I C 0.183 176.298 176.117 -0.004 0.000 1.081 50 I CA 0.253 61.552 61.300 -0.002 0.000 1.487 50 I CB -0.493 37.507 38.000 0.000 0.000 1.366 50 I HN 0.291 nan 8.210 nan 0.000 0.463 51 I N 2.574 123.142 120.570 -0.004 0.000 8.325 51 I HA -0.171 3.999 4.170 0.000 0.000 0.126 51 I C -0.035 176.082 176.117 0.000 0.000 1.788 51 I CA 0.030 61.328 61.300 -0.004 0.000 2.146 51 I CB -1.874 36.121 38.000 -0.008 0.000 3.690 51 I HN -0.131 nan 8.210 nan 0.000 0.201 52 V N 6.400 126.316 119.914 0.003 0.000 2.415 52 V HA 0.241 4.361 4.120 0.000 0.000 0.252 52 V C 1.352 177.449 176.094 0.005 0.000 1.043 52 V CA 0.446 62.749 62.300 0.004 0.000 1.149 52 V CB 0.236 32.062 31.823 0.005 0.000 1.143 52 V HN 0.844 nan 8.190 nan 0.000 0.478 53 A N 4.500 127.323 122.820 0.005 0.000 2.354 53 A HA 0.573 4.893 4.320 0.000 0.000 0.269 53 A C 0.720 178.308 177.584 0.007 0.000 1.109 53 A CA -0.379 51.661 52.037 0.006 0.000 0.800 53 A CB 0.398 19.401 19.000 0.005 0.000 1.045 53 A HN 0.702 nan 8.150 nan 0.000 0.489 54 S N 1.670 117.375 115.700 0.008 0.000 2.498 54 S HA 0.172 4.642 4.470 0.000 0.000 0.281 54 S C 1.508 176.113 174.600 0.008 0.000 1.265 54 S CA -0.641 57.564 58.200 0.008 0.000 1.071 54 S CB 1.025 64.230 63.200 0.009 0.000 0.894 54 S HN 0.513 nan 8.310 nan 0.000 0.491 55 V N 3.767 123.686 119.914 0.007 0.000 2.261 55 V HA -0.199 3.921 4.120 0.000 0.000 0.246 55 V C 2.329 178.428 176.094 0.009 0.000 1.047 55 V CA 1.951 64.256 62.300 0.008 0.000 1.015 55 V CB -0.848 30.979 31.823 0.007 0.000 0.642 55 V HN 1.066 nan 8.190 nan 0.000 0.446 56 K N -0.187 120.218 120.400 0.008 0.000 11.155 56 K HA -0.311 4.009 4.320 0.000 0.000 0.529 56 K C 0.925 177.530 176.600 0.009 0.000 0.388 56 K CA 2.579 58.872 56.287 0.009 0.000 1.934 56 K CB -1.977 30.529 32.500 0.010 0.000 0.783 56 K HN 0.735 nan 8.250 nan 0.000 1.245 57 D N 0.336 120.742 120.400 0.010 0.000 2.252 57 D HA 0.522 5.162 4.640 0.000 0.000 0.289 57 D C 0.682 176.988 176.300 0.009 0.000 1.161 57 D CA 0.359 54.366 54.000 0.010 0.000 1.060 57 D CB 0.211 41.018 40.800 0.012 0.000 1.143 57 D HN 0.662 nan 8.370 nan 0.000 0.519 58 A N -1.513 121.313 122.820 0.010 0.000 2.410 58 A HA 0.594 4.914 4.320 0.000 0.000 0.300 58 A C -1.762 175.828 177.584 0.010 0.000 1.077 58 A CA -0.232 51.810 52.037 0.009 0.000 0.610 58 A CB 0.548 19.552 19.000 0.007 0.000 1.371 58 A HN 0.887 nan 8.150 nan 0.000 0.510 59 A N -0.166 122.659 122.820 0.009 0.000 2.350 59 A HA 0.868 5.188 4.320 0.000 0.000 0.318 59 A C -1.768 175.820 177.584 0.007 0.000 1.132 59 A CA -1.371 50.672 52.037 0.009 0.000 0.811 59 A CB -0.051 18.954 19.000 0.009 0.000 1.313 59 A HN 0.532 nan 8.150 nan 0.000 0.454 60 P HA -0.110 nan 4.420 nan 0.000 0.207 60 P C 0.034 177.336 177.300 0.003 0.000 0.954 60 P CA 1.289 64.391 63.100 0.004 0.000 0.990 60 P CB 0.102 31.803 31.700 0.002 0.000 0.721 61 R N -2.994 117.507 120.500 0.002 0.000 3.090 61 R HA 0.441 4.781 4.340 0.000 0.000 0.264 61 R C -0.091 176.210 176.300 0.002 0.000 1.380 61 R CA 0.496 56.598 56.100 0.002 0.000 0.952 61 R CB 0.187 30.488 30.300 0.002 0.000 1.428 61 R HN 0.383 nan 8.270 nan 0.000 0.371 62 G N 0.044 108.846 108.800 0.002 0.000 2.540 62 G HA2 0.428 4.388 3.960 0.000 0.000 0.163 62 G HA3 0.428 4.388 3.960 0.000 0.000 0.163 62 G C 0.345 175.246 174.900 0.002 0.000 1.501 62 G CA 0.500 45.601 45.100 0.002 0.000 0.715 62 G HN 0.727 nan 8.290 nan 0.000 1.086 63 A N -0.652 122.169 122.820 0.003 0.000 2.408 63 A HA 0.508 4.828 4.320 0.000 0.000 0.195 63 A C -0.488 177.098 177.584 0.003 0.000 2.215 63 A CA 0.360 52.399 52.037 0.003 0.000 1.224 63 A CB 0.166 19.167 19.000 0.003 0.000 0.924 63 A HN 0.637 nan 8.150 nan 0.000 0.450 64 V N 2.311 122.228 119.914 0.004 0.000 2.604 64 V HA 0.467 4.587 4.120 0.000 0.000 0.305 64 V C -0.103 175.994 176.094 0.004 0.000 1.043 64 V CA -1.014 61.289 62.300 0.005 0.000 0.888 64 V CB 1.901 33.727 31.823 0.006 0.000 0.995 64 V HN 0.331 nan 8.190 nan 0.000 0.429 65 K N 1.877 122.280 120.400 0.004 0.000 2.583 65 K HA 0.678 4.998 4.320 0.000 0.000 0.266 65 K C 0.913 177.515 176.600 0.004 0.000 1.037 65 K CA 0.141 56.431 56.287 0.004 0.000 0.996 65 K CB 0.780 33.282 32.500 0.003 0.000 1.307 65 K HN 0.667 nan 8.250 nan 0.000 0.502 66 A N 0.091 122.913 122.820 0.004 0.000 2.536 66 A HA 0.168 4.488 4.320 0.000 0.000 0.219 66 A C 2.004 179.591 177.584 0.005 0.000 1.926 66 A CA 1.098 53.138 52.037 0.005 0.000 0.710 66 A CB -1.383 17.619 19.000 0.004 0.000 1.364 66 A HN 0.646 nan 8.150 nan 0.000 0.522 67 G N -1.163 107.640 108.800 0.004 0.000 2.448 67 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 67 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 67 G C 0.752 175.655 174.900 0.005 0.000 1.127 67 G CA 1.753 46.856 45.100 0.005 0.000 0.766 67 G HN 0.715 nan 8.290 nan 0.000 0.552 68 D N -1.113 119.290 120.400 0.004 0.000 4.541 68 D HA -0.341 4.299 4.640 0.000 0.000 0.246 68 D C 0.847 177.150 176.300 0.004 0.000 0.855 68 D CA 4.148 58.150 54.000 0.004 0.000 1.958 68 D CB -1.339 39.464 40.800 0.005 0.000 1.116 68 D HN 1.614 nan 8.370 nan 0.000 0.413 69 V N -2.986 116.931 119.914 0.004 0.000 3.619 69 V HA 0.131 4.251 4.120 0.000 0.000 0.515 69 V C -0.409 175.687 176.094 0.004 0.000 0.682 69 V CA 0.778 63.080 62.300 0.004 0.000 2.068 69 V CB -1.309 30.516 31.823 0.004 0.000 2.485 69 V HN 1.395 nan 8.190 nan 0.000 0.512 70 V N 3.963 123.879 119.914 0.004 0.000 3.121 70 V HA 0.458 4.578 4.120 0.000 0.000 0.263 70 V C -0.017 176.079 176.094 0.003 0.000 1.795 70 V CA -0.378 61.924 62.300 0.003 0.000 0.979 70 V CB 1.833 33.658 31.823 0.003 0.000 1.335 70 V HN 1.651 nan 8.190 nan 0.000 0.462 71 K N 3.626 124.027 120.400 0.003 0.000 2.095 71 K HA 0.631 4.951 4.320 0.000 0.000 0.258 71 K C 0.318 176.919 176.600 0.002 0.000 1.120 71 K CA 0.586 56.874 56.287 0.002 0.000 1.026 71 K CB 0.330 32.831 32.500 0.001 0.000 1.256 71 K HN 1.030 nan 8.250 nan 0.000 0.360 72 A N 3.020 125.842 122.820 0.003 0.000 2.267 72 A HA 0.436 4.756 4.320 0.000 0.000 0.276 72 A C 0.235 177.820 177.584 0.001 0.000 1.336 72 A CA -0.011 52.027 52.037 0.003 0.000 0.815 72 A CB 0.281 19.284 19.000 0.005 0.000 1.256 72 A HN 0.602 nan 8.150 nan 0.000 0.512 73 V N -3.893 116.021 119.914 0.000 0.000 3.149 73 V HA 0.878 4.998 4.120 0.000 0.000 0.310 73 V C 0.019 176.110 176.094 -0.005 0.000 1.353 73 V CA 0.111 62.410 62.300 -0.003 0.000 1.040 73 V CB 0.715 32.536 31.823 -0.003 0.000 1.136 73 V HN 1.734 nan 8.190 nan 0.000 0.477 74 V N -3.193 116.715 119.914 -0.010 0.000 3.087 74 V HA 0.887 5.007 4.120 0.000 0.000 0.311 74 V C 0.055 176.133 176.094 -0.027 0.000 1.333 74 V CA 0.321 62.610 62.300 -0.018 0.000 1.054 74 V CB 0.886 32.695 31.823 -0.023 0.000 1.123 74 V HN 0.928 nan 8.190 nan 0.000 0.473 75 V N -1.608 118.278 119.914 -0.046 0.000 4.491 75 V HA 0.547 4.667 4.120 0.000 0.000 0.164 75 V C 0.490 176.524 176.094 -0.100 0.000 1.146 75 V CA -0.063 62.195 62.300 -0.069 0.000 1.322 75 V CB 0.509 32.280 31.823 -0.087 0.000 1.741 75 V HN 0.856 nan 8.190 nan 0.000 0.542 76 R N -0.544 119.866 120.500 -0.149 0.000 3.029 76 R HA 0.745 5.085 4.340 0.000 0.000 0.239 76 R C -0.183 176.047 176.300 -0.116 0.000 1.351 76 R CA 0.152 56.144 56.100 -0.181 0.000 1.052 76 R CB 1.639 31.713 30.300 -0.376 0.000 1.354 76 R HN 0.479 nan 8.270 nan 0.000 0.499 77 T N -1.939 112.564 114.554 -0.085 0.000 2.544 77 T HA 0.350 4.700 4.350 0.000 0.000 0.244 77 T C -0.964 173.764 174.700 0.047 0.000 0.829 77 T CA -0.204 61.891 62.100 -0.008 0.000 1.210 77 T CB 0.773 69.643 68.868 0.004 0.000 1.487 77 T HN 0.353 nan 8.240 nan 0.000 0.488 78 S N 0.612 116.375 115.700 0.105 0.000 2.631 78 S HA 0.278 4.748 4.470 0.000 0.000 0.159 78 S C -1.388 173.323 174.600 0.186 0.000 0.896 78 S CA -0.357 57.921 58.200 0.129 0.000 1.022 78 S CB -0.836 62.427 63.200 0.104 0.000 1.722 78 S HN 0.767 nan 8.310 nan 0.000 0.520 79 H N 1.147 120.277 119.070 0.099 0.000 3.163 79 H HA 0.519 5.075 4.556 0.000 0.000 0.322 79 H C -0.242 175.179 175.328 0.155 0.000 1.047 79 H CA 0.151 56.286 56.048 0.145 0.000 1.418 79 H CB 1.268 31.177 29.762 0.244 0.000 2.016 79 H HN 1.000 nan 8.280 nan 0.000 0.454 80 A N 3.400 126.401 122.820 0.301 0.000 6.560 80 A HA -0.042 4.278 4.320 0.000 0.000 0.337 80 A C -0.187 177.460 177.584 0.105 0.000 1.915 80 A CA 0.401 52.526 52.037 0.146 0.000 0.634 80 A CB -0.822 18.219 19.000 0.068 0.000 1.742 80 A HN 1.346 nan 8.150 nan 0.000 0.412 81 I N -1.731 118.884 120.570 0.075 0.000 8.883 81 I HA -0.138 4.032 4.170 0.000 0.000 0.126 81 I C 0.095 176.244 176.117 0.052 0.000 1.864 81 I CA 1.477 62.809 61.300 0.052 0.000 2.038 81 I CB -1.317 36.709 38.000 0.042 0.000 3.914 81 I HN 0.995 nan 8.210 nan 0.000 0.169 82 K N 4.096 124.518 120.400 0.037 0.000 2.477 82 K HA 0.500 4.820 4.320 0.000 0.000 0.255 82 K C 0.538 177.152 176.600 0.024 0.000 0.952 82 K CA -0.997 55.311 56.287 0.035 0.000 0.826 82 K CB 2.108 34.628 32.500 0.033 0.000 1.331 82 K HN 0.642 nan 8.250 nan 0.000 0.437 83 R N 1.126 121.640 120.500 0.022 0.000 2.366 83 R HA 0.072 4.412 4.340 0.000 0.000 0.201 83 R C 0.796 177.101 176.300 0.008 0.000 1.057 83 R CA 1.333 57.441 56.100 0.014 0.000 1.086 83 R CB -0.515 29.794 30.300 0.015 0.000 0.914 83 R HN 0.778 nan 8.270 nan 0.000 0.476 84 A N 0.011 122.836 122.820 0.010 0.000 3.292 84 A HA -0.333 3.987 4.320 0.000 0.000 0.241 84 A C 1.202 178.789 177.584 0.005 0.000 0.569 84 A CA 1.612 53.653 52.037 0.006 0.000 1.149 84 A CB -2.192 16.809 19.000 0.002 0.000 1.321 84 A HN 0.594 nan 8.150 nan 0.000 0.679 85 D N 1.126 121.529 120.400 0.005 0.000 2.948 85 D HA 0.348 4.988 4.640 0.000 0.000 0.241 85 D C 1.362 177.666 176.300 0.006 0.000 1.198 85 D CA 1.459 55.461 54.000 0.004 0.000 0.926 85 D CB -1.403 39.399 40.800 0.002 0.000 1.151 85 D HN 1.586 nan 8.370 nan 0.000 0.441 86 G N 0.658 109.462 108.800 0.007 0.000 2.321 86 G HA2 -0.274 3.686 3.960 0.000 0.000 0.287 86 G HA3 -0.274 3.686 3.960 0.000 0.000 0.287 86 G C 0.386 175.292 174.900 0.009 0.000 1.018 86 G CA 0.943 46.048 45.100 0.008 0.000 0.855 86 G HN 0.568 nan 8.290 nan 0.000 0.507 87 S N -2.140 113.567 115.700 0.012 0.000 2.843 87 S HA 0.908 5.378 4.470 0.000 0.000 0.301 87 S C 0.004 174.616 174.600 0.021 0.000 1.206 87 S CA 1.038 59.247 58.200 0.015 0.000 0.875 87 S CB 1.529 64.736 63.200 0.012 0.000 1.248 87 S HN 1.546 nan 8.310 nan 0.000 0.555 88 T N -0.747 113.823 114.554 0.026 0.000 2.778 88 T HA 0.761 5.111 4.350 0.000 0.000 0.293 88 T C -1.382 173.345 174.700 0.045 0.000 1.144 88 T CA -0.678 61.444 62.100 0.037 0.000 1.010 88 T CB 0.964 69.858 68.868 0.044 0.000 1.325 88 T HN 0.543 nan 8.240 nan 0.000 0.515 89 I N 0.804 121.412 120.570 0.064 0.000 2.576 89 I HA 0.619 4.789 4.170 0.000 0.000 0.279 89 I C -0.776 175.425 176.117 0.141 0.000 1.114 89 I CA -0.538 60.816 61.300 0.091 0.000 1.076 89 I CB 1.604 39.649 38.000 0.074 0.000 1.212 89 I HN 0.574 nan 8.210 nan 0.000 0.472 90 R N 4.107 124.714 120.500 0.178 0.000 2.629 90 R HA 0.663 5.003 4.340 0.000 0.000 0.266 90 R C -1.701 174.784 176.300 0.308 0.000 1.051 90 R CA -0.489 55.764 56.100 0.255 0.000 0.895 90 R CB 1.594 31.988 30.300 0.158 0.000 1.246 90 R HN 0.154 nan 8.270 nan 0.000 0.459 91 F N 0.510 120.465 119.950 0.007 0.000 2.355 91 F HA 0.483 5.010 4.527 0.000 0.000 0.340 91 F C 0.436 176.238 175.800 0.004 0.000 1.067 91 F CA -0.214 57.787 58.000 0.001 0.000 1.116 91 F CB 0.984 39.983 39.000 -0.001 0.000 1.582 91 F HN 0.417 nan 8.300 nan 0.000 0.512 92 D N -0.225 120.310 120.400 0.224 0.000 3.404 92 D HA 0.209 4.849 4.640 0.000 0.000 0.329 92 D C 0.446 176.817 176.300 0.118 0.000 1.421 92 D CA 0.156 54.225 54.000 0.115 0.000 0.742 92 D CB 1.140 41.968 40.800 0.047 0.000 1.290 92 D HN 0.478 nan 8.370 nan 0.000 0.600 93 R N 0.033 120.639 120.500 0.177 0.000 4.982 93 R HA 0.017 4.357 4.340 0.000 0.000 0.042 93 R C -0.699 175.670 176.300 0.116 0.000 0.779 93 R CA 0.401 56.584 56.100 0.138 0.000 1.886 93 R CB 0.015 30.404 30.300 0.148 0.000 1.254 93 R HN 0.113 nan 8.270 nan 0.000 0.432 94 N N -1.098 117.700 118.700 0.163 0.000 6.841 94 N HA -0.189 4.551 4.740 0.000 0.000 0.420 94 N C -1.017 174.494 175.510 0.002 0.000 0.944 94 N CA 0.735 53.769 53.050 -0.027 0.000 1.444 94 N CB -0.815 37.606 38.487 -0.110 0.000 0.807 94 N HN 0.530 nan 8.380 nan 0.000 0.332 95 A N -1.265 121.530 122.820 -0.042 0.000 2.985 95 A HA 0.955 5.275 4.320 0.000 0.000 0.248 95 A C 0.272 177.846 177.584 -0.017 0.000 1.195 95 A CA 0.478 52.508 52.037 -0.012 0.000 0.798 95 A CB 0.571 19.567 19.000 -0.007 0.000 1.376 95 A HN 1.139 nan 8.150 nan 0.000 0.574 96 A N -2.442 120.376 122.820 -0.005 0.000 1.865 96 A HA 0.611 4.931 4.320 0.000 0.000 0.204 96 A C 0.306 177.889 177.584 -0.001 0.000 1.791 96 A CA 0.996 53.030 52.037 -0.004 0.000 1.067 96 A CB -0.529 18.474 19.000 0.005 0.000 1.069 96 A HN 2.052 nan 8.150 nan 0.000 0.556 97 V N 0.045 119.964 119.914 0.008 0.000 3.547 97 V HA -0.191 3.929 4.120 0.000 0.000 0.507 97 V C -0.040 176.060 176.094 0.010 0.000 0.682 97 V CA 0.598 62.905 62.300 0.013 0.000 2.059 97 V CB -0.770 31.058 31.823 0.010 0.000 2.485 97 V HN 0.926 nan 8.190 nan 0.000 0.509 98 I N 4.897 125.475 120.570 0.013 0.000 2.337 98 I HA 0.604 4.774 4.170 0.000 0.000 0.291 98 I C -0.089 176.032 176.117 0.006 0.000 1.046 98 I CA -0.140 61.166 61.300 0.009 0.000 1.324 98 I CB 0.216 38.223 38.000 0.011 0.000 1.409 98 I HN 0.535 nan 8.210 nan 0.000 0.494 99 I N 7.126 127.698 120.570 0.003 0.000 2.517 99 I HA 0.220 4.390 4.170 0.000 0.000 0.280 99 I C -0.451 175.665 176.117 -0.001 0.000 1.061 99 I CA -0.814 60.486 61.300 0.000 0.000 1.091 99 I CB 1.180 39.179 38.000 -0.001 0.000 1.205 99 I HN 0.579 nan 8.210 nan 0.000 0.459 100 N N 4.583 123.282 118.700 -0.002 0.000 1.903 100 N HA -0.220 4.520 4.740 0.000 0.000 0.309 100 N C 1.291 176.798 175.510 -0.004 0.000 1.241 100 N CA 0.481 53.530 53.050 -0.003 0.000 0.802 100 N CB 0.249 38.733 38.487 -0.005 0.000 1.026 100 N HN 0.609 nan 8.380 nan 0.000 0.492 101 N N 1.755 120.453 118.700 -0.003 0.000 2.091 101 N HA -0.305 4.435 4.740 0.000 0.000 0.193 101 N C 1.497 177.005 175.510 -0.004 0.000 1.021 101 N CA 1.919 54.968 53.050 -0.002 0.000 0.862 101 N CB 0.049 38.535 38.487 -0.001 0.000 1.018 101 N HN 0.755 nan 8.380 nan 0.000 0.429 102 Q N 0.058 119.855 119.800 -0.005 0.000 2.167 102 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 102 Q C 0.686 176.680 176.000 -0.010 0.000 0.970 102 Q CA 2.051 57.850 55.803 -0.007 0.000 0.855 102 Q CB -0.524 28.209 28.738 -0.008 0.000 0.911 102 Q HN 0.349 nan 8.270 nan 0.000 0.438 103 G N 0.094 108.888 108.800 -0.010 0.000 2.462 103 G HA2 -0.177 3.783 3.960 0.000 0.000 0.124 103 G HA3 -0.177 3.783 3.960 0.000 0.000 0.124 103 G C -0.723 174.167 174.900 -0.017 0.000 1.062 103 G CA -0.052 45.040 45.100 -0.014 0.000 0.764 103 G HN 0.341 nan 8.290 nan 0.000 0.485 104 E N 0.873 121.065 120.200 -0.014 0.000 3.406 104 E HA 0.402 4.752 4.350 0.000 0.000 0.210 104 E C -2.314 174.280 176.600 -0.010 0.000 1.167 104 E CA -2.204 54.187 56.400 -0.015 0.000 1.132 104 E CB 0.747 30.440 29.700 -0.012 0.000 1.309 104 E HN 0.132 nan 8.360 nan 0.000 0.424 105 P HA -0.178 nan 4.420 nan 0.000 0.214 105 P C -0.707 176.593 177.300 0.000 0.000 0.970 105 P CA 0.385 63.483 63.100 -0.004 0.000 1.047 105 P CB -0.177 31.520 31.700 -0.006 0.000 1.015 106 R N 3.766 124.268 120.500 0.003 0.000 2.387 106 R HA 0.323 4.663 4.340 0.000 0.000 0.321 106 R C 0.527 176.833 176.300 0.011 0.000 1.174 106 R CA 0.022 56.125 56.100 0.006 0.000 1.002 106 R CB -0.866 29.437 30.300 0.006 0.000 1.028 106 R HN 0.395 nan 8.270 nan 0.000 0.482 107 G N 2.627 111.435 108.800 0.013 0.000 3.102 107 G HA2 0.163 4.123 3.960 0.000 0.000 0.345 107 G HA3 0.163 4.123 3.960 0.000 0.000 0.345 107 G C 0.380 175.294 174.900 0.023 0.000 1.200 107 G CA -0.482 44.630 45.100 0.021 0.000 1.163 107 G HN 0.638 nan 8.290 nan 0.000 0.465 108 T N 0.866 115.434 114.554 0.024 0.000 2.639 108 T HA -0.014 4.336 4.350 0.000 0.000 0.261 108 T C 1.278 175.996 174.700 0.030 0.000 1.053 108 T CA 0.817 62.931 62.100 0.023 0.000 1.158 108 T CB 0.060 68.941 68.868 0.021 0.000 0.863 108 T HN 0.452 nan 8.240 nan 0.000 0.413 109 R N 0.750 121.275 120.500 0.042 0.000 3.066 109 R HA 0.275 4.615 4.340 0.000 0.000 0.201 109 R C -1.070 175.284 176.300 0.090 0.000 1.606 109 R CA -0.159 55.974 56.100 0.056 0.000 1.062 109 R CB 0.432 30.757 30.300 0.043 0.000 1.545 109 R HN 0.205 nan 8.270 nan 0.000 0.543 110 V N 3.608 123.574 119.914 0.087 0.000 2.843 110 V HA 0.094 4.214 4.120 0.000 0.000 0.305 110 V C -0.698 175.505 176.094 0.182 0.000 1.120 110 V CA 0.875 63.238 62.300 0.106 0.000 1.254 110 V CB 0.391 32.251 31.823 0.062 0.000 0.901 110 V HN 0.451 nan 8.190 nan 0.000 0.503 111 F N 6.698 126.661 119.950 0.021 0.000 2.547 111 F HA 0.836 5.363 4.527 -0.000 0.000 0.316 111 F C 0.115 175.935 175.800 0.032 0.000 1.121 111 F CA 0.188 58.202 58.000 0.024 0.000 0.911 111 F CB 1.371 40.383 39.000 0.020 0.000 1.179 111 F HN 1.292 nan 8.300 nan 0.000 0.443 112 G N 5.080 113.479 108.800 -0.668 0.000 2.603 112 G HA2 0.014 3.974 3.960 0.000 0.000 0.686 112 G HA3 0.014 3.974 3.960 0.000 0.000 0.686 112 G C -3.280 171.491 174.900 -0.214 0.000 1.286 112 G CA -0.789 43.930 45.100 -0.635 0.000 0.871 112 G HN 0.609 nan 8.290 nan 0.000 0.568 113 P HA 0.429 nan 4.420 nan 0.000 0.269 113 P C 0.674 177.988 177.300 0.023 0.000 1.215 113 P CA 0.728 63.827 63.100 -0.002 0.000 0.780 113 P CB 1.314 33.051 31.700 0.063 0.000 0.898 114 V N -0.894 119.029 119.914 0.015 0.000 4.114 114 V HA 0.947 5.067 4.120 0.000 0.000 0.293 114 V C -0.253 175.816 176.094 -0.041 0.000 1.371 114 V CA -0.985 61.298 62.300 -0.028 0.000 0.929 114 V CB 0.572 32.381 31.823 -0.024 0.000 1.281 114 V HN 0.691 nan 8.190 nan 0.000 0.468 115 A N -0.557 122.221 122.820 -0.071 0.000 2.330 115 A HA 0.881 5.201 4.320 0.000 0.000 0.329 115 A C 0.383 177.938 177.584 -0.049 0.000 1.135 115 A CA -0.501 51.492 52.037 -0.073 0.000 0.817 115 A CB 1.811 20.741 19.000 -0.117 0.000 1.269 115 A HN 0.854 nan 8.150 nan 0.000 0.469 116 R N -0.487 119.989 120.500 -0.040 0.000 2.307 116 R HA 0.154 4.494 4.340 0.000 0.000 0.200 116 R C 0.527 176.791 176.300 -0.060 0.000 0.893 116 R CA 0.686 56.755 56.100 -0.053 0.000 1.042 116 R CB 0.320 30.599 30.300 -0.035 0.000 1.059 116 R HN 0.709 nan 8.270 nan 0.000 0.530 117 E N 0.265 120.438 120.200 -0.045 0.000 2.502 117 E HA 0.008 4.358 4.350 0.000 0.000 0.194 117 E C 0.045 176.623 176.600 -0.035 0.000 1.062 117 E CA 0.314 56.691 56.400 -0.039 0.000 0.867 117 E CB 0.290 29.973 29.700 -0.029 0.000 0.888 117 E HN 0.319 nan 8.360 nan 0.000 0.510 118 L N 1.605 122.806 121.223 -0.037 0.000 2.865 118 L HA 0.191 4.531 4.340 0.000 0.000 0.233 118 L C 0.510 177.380 176.870 0.000 0.000 1.320 118 L CA -0.137 54.704 54.840 0.001 0.000 1.225 118 L CB 0.058 42.120 42.059 0.005 0.000 1.542 118 L HN -0.171 nan 8.230 nan 0.000 0.432 119 R N -0.074 120.403 120.500 -0.039 0.000 2.570 119 R HA 0.229 4.569 4.340 0.000 0.000 0.246 119 R C -0.773 175.521 176.300 -0.010 0.000 1.417 119 R CA 0.101 56.108 56.100 -0.156 0.000 1.525 119 R CB -0.233 29.869 30.300 -0.330 0.000 1.403 119 R HN 0.089 nan 8.270 nan 0.000 0.754 120 D N -1.106 119.358 120.400 0.107 0.000 3.321 120 D HA 0.057 4.697 4.640 0.000 0.000 0.516 120 D C 0.143 176.482 176.300 0.065 0.000 0.678 120 D CA -0.165 53.880 54.000 0.076 0.000 1.004 120 D CB 0.241 41.049 40.800 0.013 0.000 1.598 120 D HN 0.081 nan 8.370 nan 0.000 0.266 121 R N 1.409 121.963 120.500 0.090 0.000 2.702 121 R HA 0.218 4.558 4.340 0.000 0.000 0.314 121 R C -0.008 176.332 176.300 0.067 0.000 1.152 121 R CA -0.322 55.807 56.100 0.048 0.000 1.097 121 R CB -0.501 29.820 30.300 0.034 0.000 1.343 121 R HN -0.008 nan 8.270 nan 0.000 0.575 122 R N 0.626 121.181 120.500 0.091 0.000 3.188 122 R HA -0.227 4.113 4.340 0.000 0.000 0.247 122 R C 0.465 176.715 176.300 -0.083 0.000 0.918 122 R CA 0.556 56.641 56.100 -0.025 0.000 0.629 122 R CB -2.453 27.809 30.300 -0.063 0.000 1.087 122 R HN 0.408 nan 8.270 nan 0.000 0.462 123 F N -0.676 119.261 119.950 -0.022 0.000 2.043 123 F HA -0.363 4.164 4.527 -0.000 0.000 0.297 123 F C 2.019 177.810 175.800 -0.015 0.000 1.118 123 F CA 1.320 59.308 58.000 -0.020 0.000 1.202 123 F CB -0.466 38.523 39.000 -0.019 0.000 0.965 123 F HN 0.210 nan 8.300 nan 0.000 0.482 124 M N -0.154 118.849 119.600 -0.994 0.000 7.307 124 M HA -0.424 4.056 4.480 0.000 0.000 0.276 124 M C 1.445 177.656 176.300 -0.149 0.000 0.480 124 M CA 2.645 57.583 55.300 -0.603 0.000 1.309 124 M CB -1.980 30.403 32.600 -0.362 0.000 0.434 124 M HN 0.435 nan 8.290 nan 0.000 0.371 125 K N 1.361 121.726 120.400 -0.058 0.000 2.417 125 K HA 0.468 4.788 4.320 0.000 0.000 0.196 125 K C 0.188 176.830 176.600 0.069 0.000 1.023 125 K CA 0.148 56.443 56.287 0.014 0.000 1.122 125 K CB -0.005 32.493 32.500 -0.005 0.000 0.850 125 K HN 0.492 nan 8.250 nan 0.000 0.521 126 I N 0.798 121.445 120.570 0.129 0.000 2.428 126 I HA 0.134 4.304 4.170 0.000 0.000 0.296 126 I C -0.392 175.864 176.117 0.232 0.000 0.985 126 I CA -1.166 60.226 61.300 0.153 0.000 1.260 126 I CB 1.699 39.798 38.000 0.165 0.000 1.389 126 I HN -0.276 nan 8.210 nan 0.000 0.484 127 V N 4.930 124.913 119.914 0.115 0.000 3.865 127 V HA -0.243 3.877 4.120 0.000 0.000 0.463 127 V C 0.374 176.531 176.094 0.104 0.000 0.682 127 V CA 0.877 63.215 62.300 0.063 0.000 1.913 127 V CB -1.711 30.087 31.823 -0.043 0.000 2.326 127 V HN 1.080 nan 8.190 nan 0.000 0.496 128 S N 1.802 117.544 115.700 0.070 0.000 5.768 128 S HA 0.208 4.678 4.470 0.000 0.000 0.129 128 S C 0.403 175.031 174.600 0.047 0.000 1.124 128 S CA 0.293 58.534 58.200 0.068 0.000 1.411 128 S CB -0.058 63.188 63.200 0.077 0.000 1.995 128 S HN 0.462 nan 8.310 nan 0.000 0.565 129 L N 2.573 123.824 121.223 0.047 0.000 2.653 129 L HA 0.534 4.874 4.340 0.000 0.000 0.231 129 L C 0.734 177.631 176.870 0.045 0.000 1.153 129 L CA 0.179 55.047 54.840 0.045 0.000 0.933 129 L CB -0.492 41.596 42.059 0.047 0.000 1.175 129 L HN 0.397 nan 8.230 nan 0.000 0.473 130 A N 0.584 123.426 122.820 0.037 0.000 2.513 130 A HA 0.249 4.569 4.320 0.000 0.000 0.274 130 A C -1.412 176.187 177.584 0.025 0.000 1.115 130 A CA -0.657 51.395 52.037 0.026 0.000 0.792 130 A CB -0.453 18.554 19.000 0.011 0.000 1.053 130 A HN 0.144 nan 8.150 nan 0.000 0.515 131 P HA -0.100 nan 4.420 nan 0.000 0.207 131 P C 0.061 177.371 177.300 0.017 0.000 0.993 131 P CA 0.723 63.844 63.100 0.035 0.000 0.885 131 P CB 0.042 31.762 31.700 0.032 0.000 0.600 132 E N -0.059 120.142 120.200 0.003 0.000 2.354 132 E HA 0.300 4.650 4.350 0.000 0.000 0.269 132 E C 0.050 176.654 176.600 0.008 0.000 1.036 132 E CA -0.245 56.157 56.400 0.003 0.000 0.876 132 E CB 0.520 30.217 29.700 -0.005 0.000 1.009 132 E HN 0.085 nan 8.360 nan 0.000 0.416 133 V N 0.000 119.918 119.914 0.006 0.000 2.409 133 V HA 0.000 4.120 4.120 0.000 0.000 0.244 133 V CA 0.000 62.302 62.300 0.003 0.000 1.235 133 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556