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 1vor_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 3.829 123.503 119.600 0.123 0.000 7.119 3 M HA -0.142 4.338 4.480 -0.000 0.000 0.157 3 M C -2.174 174.154 176.300 0.046 0.000 0.628 3 M CA 0.659 56.002 55.300 0.072 0.000 1.296 3 M CB -1.513 31.122 32.600 0.059 0.000 0.551 3 M HN 0.743 nan 8.290 nan 0.000 0.190 4 P HA -0.158 nan 4.420 nan 0.000 0.207 4 P C 1.013 178.326 177.300 0.021 0.000 1.072 4 P CA 1.631 64.745 63.100 0.023 0.000 0.798 4 P CB -0.190 31.520 31.700 0.017 0.000 0.570 5 Q N -0.261 119.549 119.800 0.017 0.000 1.858 5 Q HA -0.149 4.191 4.340 -0.000 0.000 0.240 5 Q C -0.218 175.792 176.000 0.018 0.000 1.014 5 Q CA 1.524 57.336 55.803 0.015 0.000 0.884 5 Q CB -1.355 27.390 28.738 0.012 0.000 0.957 5 Q HN 0.125 nan 8.270 nan 0.000 0.419 6 S N 0.774 116.485 115.700 0.018 0.000 3.024 6 S HA -0.092 4.378 4.470 -0.000 0.000 0.819 6 S C -0.806 173.806 174.600 0.020 0.000 0.863 6 S CA 0.201 58.413 58.200 0.021 0.000 1.423 6 S CB -0.403 62.813 63.200 0.026 0.000 1.032 6 S HN 0.422 nan 8.310 nan 0.000 0.510 7 R N 2.223 122.735 120.500 0.020 0.000 2.357 7 R HA 0.742 5.082 4.340 -0.000 0.000 0.296 7 R C 0.479 176.794 176.300 0.026 0.000 1.052 7 R CA -0.340 55.772 56.100 0.020 0.000 0.988 7 R CB 0.521 30.832 30.300 0.017 0.000 1.025 7 R HN 0.532 nan 8.270 nan 0.000 0.469 8 L N 0.393 121.633 121.223 0.028 0.000 2.218 8 L HA 0.508 4.848 4.340 -0.000 0.000 0.243 8 L C -0.137 176.755 176.870 0.036 0.000 1.132 8 L CA -1.009 53.851 54.840 0.035 0.000 1.052 8 L CB 0.985 43.063 42.059 0.032 0.000 1.599 8 L HN 0.665 nan 8.230 nan 0.000 0.468 9 D N -0.468 119.957 120.400 0.042 0.000 2.720 9 D HA 0.254 4.894 4.640 -0.000 0.000 0.232 9 D C -0.301 176.027 176.300 0.046 0.000 1.173 9 D CA -0.303 53.724 54.000 0.044 0.000 1.082 9 D CB 0.663 41.492 40.800 0.049 0.000 1.235 9 D HN 0.271 nan 8.370 nan 0.000 0.636 10 V N -0.990 118.957 119.914 0.055 0.000 2.644 10 V HA 0.402 4.522 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 0.143 62.482 62.300 0.065 0.000 1.228 10 V CB -1.172 30.710 31.823 0.097 0.000 0.861 10 V HN 0.807 nan 8.190 nan 0.000 0.484 11 A N 3.359 126.209 122.820 0.049 0.000 3.453 11 A HA 0.346 4.666 4.320 -0.000 0.000 0.159 11 A C 1.293 178.905 177.584 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 0.907 nan 8.150 nan 0.000 0.752 12 D N -0.420 120.002 120.400 0.037 0.000 2.403 12 D HA -0.133 4.507 4.640 -0.000 0.000 0.227 12 D C 0.718 177.050 176.300 0.053 0.000 0.995 12 D CA 1.080 55.104 54.000 0.040 0.000 0.928 12 D CB -0.267 40.550 40.800 0.028 0.000 0.887 12 D HN 0.454 nan 8.370 nan 0.000 0.529 13 N N -0.952 117.785 118.700 0.062 0.000 2.741 13 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 13 N C 0.461 175.995 175.510 0.040 0.000 1.112 13 N CA 0.781 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 0.171 nan 8.380 nan 0.000 0.561 14 S N -1.070 114.650 115.700 0.032 0.000 2.329 14 S HA 0.246 4.716 4.470 -0.000 0.000 0.215 14 S C 1.076 175.687 174.600 0.017 0.000 1.031 14 S CA 1.116 59.329 58.200 0.021 0.000 0.985 14 S CB 0.161 63.373 63.200 0.019 0.000 0.917 14 S HN 0.754 nan 8.310 nan 0.000 0.441 15 G N -0.923 107.889 108.800 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 -0.944 173.968 174.900 0.020 0.000 1.445 15 G CA -0.103 45.007 45.100 0.016 0.000 0.814 15 G HN 0.983 nan 8.290 nan 0.000 0.495 16 A N -0.344 122.487 122.820 0.019 0.000 4.207 16 A HA -0.058 4.262 4.320 -0.000 0.000 0.604 16 A C 0.589 178.190 177.584 0.027 0.000 0.810 16 A CA 1.185 53.234 52.037 0.020 0.000 0.449 16 A CB -0.490 18.520 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 0.330 4.670 4.340 -0.000 0.000 0.399 17 R C -0.934 175.382 176.300 0.027 0.000 1.115 17 R CA 0.108 56.227 56.100 0.032 0.000 1.058 17 R CB 0.589 30.910 30.300 0.034 0.000 1.389 17 R HN 0.668 nan 8.270 nan 0.000 0.582 18 E N 1.690 121.904 120.200 0.023 0.000 2.281 18 E HA 0.358 4.708 4.350 -0.000 0.000 0.266 18 E C -0.586 176.026 176.600 0.019 0.000 0.893 18 E CA -0.422 55.990 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 0.212 nan 8.360 nan 0.000 0.410 19 I N -2.041 118.541 120.570 0.019 0.000 3.457 19 I HA 0.731 4.901 4.170 -0.000 0.000 0.307 19 I C -0.812 175.314 176.117 0.015 0.000 1.138 19 I CA -1.199 60.111 61.300 0.017 0.000 0.974 19 I CB 1.768 39.779 38.000 0.018 0.000 1.324 19 I HN 0.293 nan 8.210 nan 0.000 0.485 20 M N 1.229 120.838 119.600 0.014 0.000 2.813 20 M HA 0.627 5.107 4.480 -0.000 0.000 0.270 20 M C -1.556 174.751 176.300 0.012 0.000 1.267 20 M CA -0.428 54.880 55.300 0.013 0.000 0.822 20 M CB 2.016 34.623 32.600 0.012 0.000 1.671 20 M HN 1.019 nan 8.290 nan 0.000 0.468 21 C N 0.870 120.177 119.300 0.012 0.000 3.253 21 C HA 0.712 5.172 4.460 -0.000 0.000 0.342 21 C C -0.570 174.428 174.990 0.014 0.000 1.306 21 C CA -0.288 58.737 59.018 0.012 0.000 1.207 21 C CB 1.568 29.315 27.740 0.011 0.000 1.479 21 C HN 0.918 nan 8.230 nan 0.000 0.469 22 I N 0.677 121.255 120.570 0.014 0.000 5.154 22 I HA 0.287 4.457 4.170 -0.000 0.000 0.321 22 I C 0.010 176.136 176.117 0.016 0.000 1.120 22 I CA 0.256 61.566 61.300 0.015 0.000 1.524 22 I CB -0.362 37.646 38.000 0.012 0.000 1.880 22 I HN 0.716 nan 8.210 nan 0.000 0.588 23 R N 1.542 122.050 120.500 0.013 0.000 2.540 23 R HA 0.566 4.906 4.340 -0.000 0.000 0.287 23 R C -1.017 175.290 176.300 0.011 0.000 0.980 23 R CA -0.224 55.883 56.100 0.012 0.000 0.966 23 R CB 2.277 32.583 30.300 0.010 0.000 1.106 23 R HN -0.010 nan 8.270 nan 0.000 0.480 24 V N 5.606 125.528 119.914 0.012 0.000 2.513 24 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 24 V C -1.065 175.034 176.094 0.007 0.000 1.035 24 V CA -0.752 61.553 62.300 0.009 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 5.864 127.089 121.223 0.004 0.000 2.434 25 L HA 0.734 5.074 4.340 -0.000 0.000 0.260 25 L C -1.312 175.563 176.870 0.007 0.000 0.983 25 L CA -0.261 54.583 54.840 0.006 0.000 0.820 25 L CB 2.135 44.197 42.059 0.005 0.000 1.361 25 L HN 0.970 nan 8.230 nan 0.000 0.410 26 N N 0.117 118.823 118.700 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 1.768 40.271 38.487 0.027 0.000 1.413 26 N HN 0.558 nan 8.380 nan 0.000 0.511 27 S N -1.003 114.705 115.700 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 -0.147 63.055 63.200 0.003 0.000 1.256 27 S HN 1.580 nan 8.310 nan 0.000 0.641 28 G N 1.944 110.747 108.800 0.006 0.000 2.198 28 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.257 28 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.257 28 G C -0.107 174.787 174.900 -0.011 0.000 1.042 28 G CA 0.576 45.675 45.100 -0.003 0.000 0.791 28 G HN 0.602 nan 8.290 nan 0.000 0.502 29 I N -1.647 118.916 120.570 -0.011 0.000 3.170 29 I HA 0.753 4.923 4.170 -0.000 0.000 0.312 29 I C 1.322 177.426 176.117 -0.022 0.000 1.085 29 I CA -0.402 60.888 61.300 -0.018 0.000 0.999 29 I CB 1.132 39.122 38.000 -0.016 0.000 1.233 29 I HN 0.124 nan 8.210 nan 0.000 0.467 30 G N -0.210 108.571 108.800 -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 0.313 109.093 108.800 -0.033 0.000 3.669 31 G HA2 0.061 4.021 3.960 -0.000 0.000 0.230 31 G HA3 0.061 4.021 3.960 -0.000 0.000 0.230 31 G C 0.337 175.221 174.900 -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 0.626 4.946 4.320 -0.000 0.000 0.217 32 K C 1.794 178.385 176.600 -0.014 0.000 1.026 32 K CA 2.521 58.798 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 0.792 nan 8.250 nan 0.000 0.447 33 G N -1.596 107.197 108.800 -0.011 0.000 3.183 33 G HA2 0.272 4.232 3.960 -0.000 0.000 0.140 33 G HA3 0.272 4.232 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 -0.406 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 1.867 123.086 121.223 -0.005 0.000 2.438 34 L HA 0.688 5.028 4.340 -0.000 0.000 0.270 34 L C 0.009 176.877 176.870 -0.003 0.000 0.972 34 L CA -0.597 54.241 54.840 -0.004 0.000 0.831 34 L CB 2.372 44.429 42.059 -0.003 0.000 1.273 34 L HN 0.885 nan 8.230 nan 0.000 0.405 35 T N -2.270 112.282 114.554 -0.002 0.000 2.654 35 T HA 0.439 4.789 4.350 -0.000 0.000 0.289 35 T C -0.265 174.434 174.700 -0.000 0.000 1.062 35 T CA -0.669 61.429 62.100 -0.002 0.000 1.041 35 T CB 1.903 70.770 68.868 -0.002 0.000 1.417 35 T HN 0.273 nan 8.240 nan 0.000 0.510 36 T N 1.262 115.816 114.554 0.000 0.000 3.262 36 T HA 0.682 5.032 4.350 -0.000 0.000 0.374 36 T C 0.619 175.321 174.700 0.002 0.000 1.504 36 T CA 0.265 62.366 62.100 0.001 0.000 1.158 36 T CB -0.284 68.584 68.868 0.001 0.000 1.157 36 T HN 1.340 nan 8.240 nan 0.000 0.644 37 G N 0.866 109.668 108.800 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 0.130 175.032 174.900 0.005 0.000 1.324 37 G CA 0.041 45.143 45.100 0.004 0.000 1.225 37 G HN 1.185 nan 8.290 nan 0.000 0.494 38 G N -1.585 107.218 108.800 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 1.267 176.174 174.900 0.011 0.000 2.200 38 G CA 1.418 46.523 45.100 0.007 0.000 1.552 38 G HN 3.011 nan 8.290 nan 0.000 0.498 39 G N -1.656 107.152 108.800 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 0.155 175.068 174.900 0.021 0.000 1.539 39 G CA 1.357 46.468 45.100 0.019 0.000 0.893 39 G HN 2.436 nan 8.290 nan 0.000 0.636 40 G N 0.044 108.859 108.800 0.025 0.000 2.767 40 G HA2 0.144 4.104 3.960 -0.000 0.000 0.228 40 G HA3 0.144 4.104 3.960 -0.000 0.000 0.228 40 G C 0.422 175.338 174.900 0.026 0.000 1.271 40 G CA 0.501 45.615 45.100 0.024 0.000 1.029 40 G HN 1.444 nan 8.290 nan 0.000 0.543 41 N N 0.444 119.162 118.700 0.029 0.000 2.434 41 N HA 0.037 4.777 4.740 -0.000 0.000 0.196 41 N C 0.796 176.324 175.510 0.030 0.000 1.183 41 N CA 0.068 53.133 53.050 0.025 0.000 0.849 41 N CB 0.375 38.874 38.487 0.021 0.000 0.992 41 N HN 0.561 nan 8.380 nan 0.000 0.460 42 K N 0.924 121.352 120.400 0.047 0.000 2.948 42 K HA 0.182 4.502 4.320 -0.000 0.000 0.323 42 K C 1.068 177.700 176.600 0.053 0.000 1.015 42 K CA -0.174 56.157 56.287 0.072 0.000 1.117 42 K CB 0.219 32.806 32.500 0.145 0.000 1.264 42 K HN 0.118 nan 8.250 nan 0.000 0.486 43 R N -0.204 120.345 120.500 0.081 0.000 2.544 43 R HA 0.169 4.509 4.340 -0.000 0.000 0.426 43 R C -0.099 176.274 176.300 0.122 0.000 0.943 43 R CA -0.212 55.898 56.100 0.017 0.000 1.162 43 R CB -0.145 30.092 30.300 -0.105 0.000 1.588 43 R HN 0.957 nan 8.270 nan 0.000 0.563 44 Y N -2.706 117.556 120.300 -0.063 0.000 2.494 44 Y HA 0.775 5.325 4.550 -0.000 0.000 0.270 44 Y C -1.417 174.408 175.900 -0.126 0.000 1.701 44 Y CA -1.159 56.902 58.100 -0.065 0.000 1.059 44 Y CB 0.295 38.736 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 -0.409 0.000 2.566 45 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 45 A C -0.947 176.098 177.584 -0.898 0.000 1.278 45 A CA -0.359 51.352 52.037 -0.543 0.000 0.711 45 A CB 1.070 19.943 19.000 -0.211 0.000 1.332 45 A HN 0.848 nan 8.150 nan 0.000 0.478 46 H N -2.304 116.579 119.070 -0.312 0.000 2.534 46 H HA 0.465 5.021 4.556 -0.000 0.000 0.201 46 H C 0.988 176.218 175.328 -0.162 0.000 1.042 46 H CA 1.896 57.787 56.048 -0.262 0.000 1.315 46 H CB 0.651 30.303 29.762 -0.183 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 5.494 47 V HA 0.294 4.414 4.120 -0.000 0.000 0.112 47 V C 0.199 176.284 176.094 -0.015 0.000 1.167 47 V CA 0.761 63.051 62.300 -0.016 0.000 0.941 47 V CB 0.280 32.088 31.823 -0.025 0.000 1.211 47 V HN 0.468 nan 8.190 nan 0.000 0.673 48 G N 2.124 110.923 108.800 -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 -0.643 174.260 174.900 0.007 0.000 1.014 48 G CA 0.215 45.315 45.100 0.001 0.000 1.797 48 G HN 0.585 nan 8.290 nan 0.000 0.637 49 D N -0.142 120.263 120.400 0.007 0.000 2.560 49 D HA 0.457 5.097 4.640 -0.000 0.000 0.277 49 D C 1.395 177.696 176.300 0.001 0.000 1.194 49 D CA -0.742 53.266 54.000 0.013 0.000 1.092 49 D CB 0.983 41.790 40.800 0.013 0.000 1.169 49 D HN -0.050 nan 8.370 nan 0.000 0.607 50 I N -0.253 120.317 120.570 0.001 0.000 3.098 50 I HA 0.130 4.300 4.170 -0.000 0.000 0.241 50 I C 0.182 176.297 176.117 -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 0.290 nan 8.210 nan 0.000 0.463 51 I N 2.573 123.141 120.570 -0.004 0.000 8.325 51 I HA -0.171 3.999 4.170 -0.000 0.000 0.126 51 I C -0.037 176.081 176.117 0.000 0.000 1.788 51 I CA 0.030 61.328 61.300 -0.003 0.000 2.146 51 I CB -1.872 36.123 38.000 -0.008 0.000 3.690 51 I HN -0.131 nan 8.210 nan 0.000 0.201 52 V N 6.400 126.315 119.914 0.003 0.000 2.415 52 V HA 0.242 4.362 4.120 -0.000 0.000 0.252 52 V C 1.350 177.447 176.094 0.005 0.000 1.043 52 V CA 0.446 62.748 62.300 0.004 0.000 1.149 52 V CB 0.240 32.066 31.823 0.005 0.000 1.143 52 V HN 0.843 nan 8.190 nan 0.000 0.478 53 A N 4.503 127.326 122.820 0.005 0.000 2.354 53 A HA 0.575 4.895 4.320 -0.000 0.000 0.269 53 A C 0.718 178.306 177.584 0.007 0.000 1.109 53 A CA -0.382 51.658 52.037 0.006 0.000 0.800 53 A CB 0.402 19.405 19.000 0.005 0.000 1.045 53 A HN 0.703 nan 8.150 nan 0.000 0.489 54 S N 1.658 117.363 115.700 0.008 0.000 2.498 54 S HA 0.173 4.643 4.470 -0.000 0.000 0.281 54 S C 1.504 176.109 174.600 0.008 0.000 1.265 54 S CA -0.642 57.563 58.200 0.008 0.000 1.071 54 S CB 1.028 64.233 63.200 0.009 0.000 0.894 54 S HN 0.513 nan 8.310 nan 0.000 0.491 55 V N 3.762 123.680 119.914 0.008 0.000 2.261 55 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 55 V C 2.330 178.429 176.094 0.009 0.000 1.047 55 V CA 1.951 64.255 62.300 0.008 0.000 1.015 55 V CB -0.850 30.977 31.823 0.007 0.000 0.642 55 V HN 1.066 nan 8.190 nan 0.000 0.446 56 K N -0.177 120.227 120.400 0.008 0.000 11.155 56 K HA -0.312 4.008 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 2.583 58.875 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 0.337 120.743 120.400 0.010 0.000 2.252 57 D HA 0.521 5.161 4.640 -0.000 0.000 0.289 57 D C 0.683 176.989 176.300 0.009 0.000 1.161 57 D CA 0.360 54.366 54.000 0.010 0.000 1.060 57 D CB 0.209 41.017 40.800 0.012 0.000 1.143 57 D HN 0.662 nan 8.370 nan 0.000 0.519 58 A N -1.514 121.312 122.820 0.010 0.000 2.410 58 A HA 0.595 4.915 4.320 -0.000 0.000 0.300 58 A C -1.761 175.829 177.584 0.010 0.000 1.077 58 A CA -0.233 51.810 52.037 0.009 0.000 0.610 58 A CB 0.550 19.555 19.000 0.007 0.000 1.371 58 A HN 0.886 nan 8.150 nan 0.000 0.510 59 A N -0.164 122.661 122.820 0.009 0.000 2.350 59 A HA 0.867 5.187 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 -1.373 50.669 52.037 0.009 0.000 0.811 59 A CB -0.053 18.953 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 0.035 177.337 177.300 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 31.804 31.700 0.002 0.000 0.721 61 R N -2.992 117.509 120.500 0.003 0.000 3.179 61 R HA 0.441 4.781 4.340 -0.000 0.000 0.288 61 R C -0.092 176.209 176.300 0.002 0.000 1.263 61 R CA 0.495 56.597 56.100 0.002 0.000 1.013 61 R CB 0.190 30.491 30.300 0.002 0.000 1.379 61 R HN 0.383 nan 8.270 nan 0.000 0.367 62 G N 0.051 108.852 108.800 0.002 0.000 2.509 62 G HA2 0.428 4.388 3.960 -0.000 0.000 0.175 62 G HA3 0.428 4.388 3.960 -0.000 0.000 0.175 62 G C 0.343 175.245 174.900 0.002 0.000 1.539 62 G CA 0.500 45.601 45.100 0.002 0.000 0.665 62 G HN 0.727 nan 8.290 nan 0.000 1.105 63 A N -0.651 122.170 122.820 0.003 0.000 2.408 63 A HA 0.509 4.829 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 0.363 52.401 52.037 0.003 0.000 1.224 63 A CB 0.167 19.168 19.000 0.003 0.000 0.924 63 A HN 0.639 nan 8.150 nan 0.000 0.450 64 V N 2.298 122.214 119.914 0.004 0.000 2.604 64 V HA 0.468 4.588 4.120 -0.000 0.000 0.305 64 V C -0.107 175.989 176.094 0.004 0.000 1.043 64 V CA -1.013 61.290 62.300 0.005 0.000 0.888 64 V CB 1.905 33.731 31.823 0.006 0.000 0.995 64 V HN 0.330 nan 8.190 nan 0.000 0.429 65 K N 1.864 122.267 120.400 0.004 0.000 2.583 65 K HA 0.680 5.000 4.320 -0.000 0.000 0.266 65 K C 0.909 177.512 176.600 0.004 0.000 1.037 65 K CA 0.139 56.428 56.287 0.004 0.000 0.996 65 K CB 0.789 33.291 32.500 0.003 0.000 1.307 65 K HN 0.668 nan 8.250 nan 0.000 0.502 66 A N 0.089 122.912 122.820 0.004 0.000 2.536 66 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 66 A C 2.002 179.589 177.584 0.005 0.000 1.926 66 A CA 1.097 53.137 52.037 0.005 0.000 0.710 66 A CB -1.382 17.621 19.000 0.004 0.000 1.364 66 A HN 0.646 nan 8.150 nan 0.000 0.522 67 G N -1.166 107.637 108.800 0.004 0.000 2.448 67 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 67 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 67 G C 0.750 175.653 174.900 0.005 0.000 1.127 67 G CA 1.748 46.851 45.100 0.005 0.000 0.766 67 G HN 0.715 nan 8.290 nan 0.000 0.552 68 D N -1.116 119.287 120.400 0.004 0.000 4.541 68 D HA -0.341 4.299 4.640 -0.000 0.000 0.246 68 D C 0.845 177.147 176.300 0.004 0.000 0.855 68 D CA 4.150 58.153 54.000 0.004 0.000 1.958 68 D CB -1.337 39.466 40.800 0.005 0.000 1.116 68 D HN 1.613 nan 8.370 nan 0.000 0.413 69 V N -2.979 116.938 119.914 0.004 0.000 3.619 69 V HA 0.132 4.252 4.120 -0.000 0.000 0.515 69 V C -0.410 175.686 176.094 0.004 0.000 0.682 69 V CA 0.780 63.082 62.300 0.004 0.000 2.068 69 V CB -1.310 30.515 31.823 0.004 0.000 2.485 69 V HN 1.397 nan 8.190 nan 0.000 0.512 70 V N 3.960 123.876 119.914 0.004 0.000 3.121 70 V HA 0.458 4.578 4.120 -0.000 0.000 0.263 70 V C -0.018 176.078 176.094 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 1.652 nan 8.190 nan 0.000 0.462 71 K N 3.610 124.012 120.400 0.003 0.000 2.095 71 K HA 0.632 4.952 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 0.585 56.873 56.287 0.002 0.000 1.026 71 K CB 0.330 32.831 32.500 0.002 0.000 1.256 71 K HN 1.030 nan 8.250 nan 0.000 0.360 72 A N 3.016 125.838 122.820 0.003 0.000 2.267 72 A HA 0.435 4.755 4.320 -0.000 0.000 0.276 72 A C 0.236 177.821 177.584 0.001 0.000 1.336 72 A CA -0.009 52.030 52.037 0.003 0.000 0.815 72 A CB 0.279 19.282 19.000 0.005 0.000 1.256 72 A HN 0.601 nan 8.150 nan 0.000 0.512 73 V N -3.901 116.013 119.914 0.000 0.000 3.149 73 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 73 V C 0.021 176.112 176.094 -0.005 0.000 1.353 73 V CA 0.111 62.409 62.300 -0.003 0.000 1.040 73 V CB 0.713 32.534 31.823 -0.003 0.000 1.136 73 V HN 1.735 nan 8.190 nan 0.000 0.477 74 V N -3.188 116.719 119.914 -0.010 0.000 3.087 74 V HA 0.888 5.008 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 0.322 62.612 62.300 -0.018 0.000 1.054 74 V CB 0.888 32.697 31.823 -0.023 0.000 1.123 74 V HN 0.929 nan 8.190 nan 0.000 0.473 75 V N -1.608 118.279 119.914 -0.046 0.000 4.491 75 V HA 0.547 4.667 4.120 -0.000 0.000 0.164 75 V C 0.488 176.522 176.094 -0.100 0.000 1.146 75 V CA -0.066 62.192 62.300 -0.070 0.000 1.322 75 V CB 0.511 32.282 31.823 -0.087 0.000 1.741 75 V HN 0.856 nan 8.190 nan 0.000 0.542 76 R N -0.543 119.868 120.500 -0.149 0.000 3.029 76 R HA 0.745 5.085 4.340 -0.000 0.000 0.239 76 R C -0.182 176.048 176.300 -0.117 0.000 1.351 76 R CA 0.152 56.143 56.100 -0.181 0.000 1.052 76 R CB 1.638 31.712 30.300 -0.376 0.000 1.354 76 R HN 0.480 nan 8.270 nan 0.000 0.499 77 T N -1.937 112.566 114.554 -0.085 0.000 2.544 77 T HA 0.350 4.700 4.350 -0.000 0.000 0.244 77 T C -0.965 173.764 174.700 0.047 0.000 0.829 77 T CA -0.204 61.891 62.100 -0.008 0.000 1.210 77 T CB 0.772 69.642 68.868 0.003 0.000 1.487 77 T HN 0.353 nan 8.240 nan 0.000 0.488 78 S N 0.613 116.376 115.700 0.105 0.000 2.631 78 S HA 0.278 4.748 4.470 -0.000 0.000 0.159 78 S C -1.389 173.323 174.600 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 62.426 63.200 0.104 0.000 1.722 78 S HN 0.768 nan 8.310 nan 0.000 0.520 79 H N 1.153 120.282 119.070 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 0.153 56.288 56.048 0.145 0.000 1.418 79 H CB 1.263 31.172 29.762 0.244 0.000 2.016 79 H HN 1.001 nan 8.280 nan 0.000 0.454 80 A N 3.402 126.403 122.820 0.301 0.000 6.560 80 A HA -0.042 4.278 4.320 -0.000 0.000 0.337 80 A C -0.184 177.463 177.584 0.105 0.000 1.915 80 A CA 0.399 52.524 52.037 0.146 0.000 0.634 80 A CB -0.824 18.217 19.000 0.069 0.000 1.742 80 A HN 1.347 nan 8.150 nan 0.000 0.412 81 I N -1.739 118.876 120.570 0.075 0.000 8.883 81 I HA -0.138 4.032 4.170 -0.000 0.000 0.126 81 I C 0.096 176.244 176.117 0.052 0.000 1.864 81 I CA 1.482 62.813 61.300 0.052 0.000 2.038 81 I CB -1.319 36.706 38.000 0.042 0.000 3.914 81 I HN 0.994 nan 8.210 nan 0.000 0.169 82 K N 4.092 124.514 120.400 0.037 0.000 2.477 82 K HA 0.500 4.820 4.320 -0.000 0.000 0.255 82 K C 0.534 177.148 176.600 0.024 0.000 0.952 82 K CA -0.998 55.310 56.287 0.035 0.000 0.826 82 K CB 2.111 34.630 32.500 0.033 0.000 1.331 82 K HN 0.642 nan 8.250 nan 0.000 0.437 83 R N 1.128 121.642 120.500 0.022 0.000 2.366 83 R HA 0.074 4.414 4.340 -0.000 0.000 0.201 83 R C 0.795 177.100 176.300 0.008 0.000 1.057 83 R CA 1.327 57.436 56.100 0.014 0.000 1.086 83 R CB -0.517 29.792 30.300 0.015 0.000 0.914 83 R HN 0.778 nan 8.270 nan 0.000 0.476 84 A N 0.010 122.836 122.820 0.010 0.000 3.292 84 A HA -0.334 3.986 4.320 -0.000 0.000 0.241 84 A C 1.203 178.790 177.584 0.005 0.000 0.569 84 A CA 1.616 53.657 52.037 0.006 0.000 1.149 84 A CB -2.190 16.811 19.000 0.002 0.000 1.321 84 A HN 0.594 nan 8.150 nan 0.000 0.679 85 D N 1.124 121.527 120.400 0.005 0.000 2.948 85 D HA 0.348 4.988 4.640 -0.000 0.000 0.241 85 D C 1.363 177.667 176.300 0.006 0.000 1.198 85 D CA 1.460 55.462 54.000 0.004 0.000 0.926 85 D CB -1.402 39.399 40.800 0.002 0.000 1.151 85 D HN 1.584 nan 8.370 nan 0.000 0.441 86 G N 0.656 109.460 108.800 0.007 0.000 2.321 86 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.287 86 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.287 86 G C 0.387 175.293 174.900 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 -2.141 113.566 115.700 0.012 0.000 2.843 87 S HA 0.908 5.378 4.470 -0.000 0.000 0.301 87 S C 0.005 174.618 174.600 0.021 0.000 1.206 87 S CA 1.041 59.249 58.200 0.015 0.000 0.875 87 S CB 1.528 64.735 63.200 0.012 0.000 1.248 87 S HN 1.546 nan 8.310 nan 0.000 0.555 88 T N -0.749 113.821 114.554 0.026 0.000 2.778 88 T HA 0.761 5.111 4.350 -0.000 0.000 0.293 88 T C -1.382 173.346 174.700 0.045 0.000 1.144 88 T CA -0.678 61.445 62.100 0.037 0.000 1.010 88 T CB 0.962 69.856 68.868 0.044 0.000 1.325 88 T HN 0.543 nan 8.240 nan 0.000 0.515 89 I N 0.800 121.408 120.570 0.064 0.000 2.576 89 I HA 0.619 4.789 4.170 -0.000 0.000 0.279 89 I C -0.778 175.424 176.117 0.141 0.000 1.114 89 I CA -0.537 60.818 61.300 0.091 0.000 1.076 89 I CB 1.602 39.646 38.000 0.074 0.000 1.212 89 I HN 0.574 nan 8.210 nan 0.000 0.472 90 R N 4.105 124.712 120.500 0.179 0.000 2.629 90 R HA 0.663 5.003 4.340 -0.000 0.000 0.266 90 R C -1.699 174.786 176.300 0.308 0.000 1.051 90 R CA -0.488 55.766 56.100 0.255 0.000 0.895 90 R CB 1.593 31.988 30.300 0.158 0.000 1.246 90 R HN 0.153 nan 8.270 nan 0.000 0.459 91 F N 0.519 120.474 119.950 0.007 0.000 2.355 91 F HA 0.483 5.010 4.527 -0.000 0.000 0.340 91 F C 0.435 176.237 175.800 0.004 0.000 1.067 91 F CA -0.215 57.786 58.000 0.001 0.000 1.116 91 F CB 0.982 39.981 39.000 -0.001 0.000 1.582 91 F HN 0.417 nan 8.300 nan 0.000 0.512 92 D N -0.223 120.312 120.400 0.224 0.000 3.404 92 D HA 0.209 4.849 4.640 -0.000 0.000 0.329 92 D C 0.444 176.815 176.300 0.118 0.000 1.421 92 D CA 0.155 54.224 54.000 0.115 0.000 0.742 92 D CB 1.135 41.964 40.800 0.047 0.000 1.290 92 D HN 0.479 nan 8.370 nan 0.000 0.600 93 R N 0.032 120.638 120.500 0.177 0.000 4.982 93 R HA 0.017 4.357 4.340 -0.000 0.000 0.042 93 R C -0.699 175.671 176.300 0.116 0.000 0.779 93 R CA 0.406 56.589 56.100 0.138 0.000 1.886 93 R CB 0.011 30.399 30.300 0.148 0.000 1.254 93 R HN 0.114 nan 8.270 nan 0.000 0.432 94 N N -1.099 117.699 118.700 0.163 0.000 6.841 94 N HA -0.188 4.552 4.740 -0.000 0.000 0.420 94 N C -1.015 174.496 175.510 0.002 0.000 0.944 94 N CA 0.737 53.771 53.050 -0.027 0.000 1.444 94 N CB -0.821 37.600 38.487 -0.110 0.000 0.807 94 N HN 0.531 nan 8.380 nan 0.000 0.332 95 A N -1.271 121.524 122.820 -0.042 0.000 2.985 95 A HA 0.956 5.276 4.320 -0.000 0.000 0.248 95 A C 0.270 177.844 177.584 -0.017 0.000 1.195 95 A CA 0.481 52.511 52.037 -0.012 0.000 0.798 95 A CB 0.570 19.566 19.000 -0.007 0.000 1.376 95 A HN 1.143 nan 8.150 nan 0.000 0.574 96 A N -2.446 120.371 122.820 -0.005 0.000 1.865 96 A HA 0.611 4.931 4.320 -0.000 0.000 0.204 96 A C 0.304 177.888 177.584 -0.001 0.000 1.791 96 A CA 0.995 53.030 52.037 -0.004 0.000 1.067 96 A CB -0.528 18.475 19.000 0.005 0.000 1.069 96 A HN 2.053 nan 8.150 nan 0.000 0.556 97 V N 0.044 119.963 119.914 0.008 0.000 3.547 97 V HA -0.191 3.929 4.120 -0.000 0.000 0.507 97 V C -0.042 176.058 176.094 0.010 0.000 0.682 97 V CA 0.596 62.904 62.300 0.013 0.000 2.059 97 V CB -0.767 31.061 31.823 0.010 0.000 2.485 97 V HN 0.929 nan 8.190 nan 0.000 0.509 98 I N 4.888 125.466 120.570 0.013 0.000 2.337 98 I HA 0.605 4.775 4.170 -0.000 0.000 0.291 98 I C -0.090 176.031 176.117 0.006 0.000 1.046 98 I CA -0.142 61.164 61.300 0.009 0.000 1.324 98 I CB 0.219 38.225 38.000 0.011 0.000 1.409 98 I HN 0.535 nan 8.210 nan 0.000 0.494 99 I N 7.125 127.697 120.570 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 -0.813 60.488 61.300 0.000 0.000 1.091 99 I CB 1.178 39.177 38.000 -0.001 0.000 1.205 99 I HN 0.579 nan 8.210 nan 0.000 0.459 100 N N 4.577 123.276 118.700 -0.002 0.000 1.903 100 N HA -0.220 4.520 4.740 -0.000 0.000 0.309 100 N C 1.291 176.799 175.510 -0.004 0.000 1.241 100 N CA 0.482 53.531 53.050 -0.003 0.000 0.802 100 N CB 0.250 38.734 38.487 -0.005 0.000 1.026 100 N HN 0.608 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 1.921 54.970 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 0.756 nan 8.380 nan 0.000 0.429 102 Q N 0.054 119.851 119.800 -0.005 0.000 2.167 102 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 102 Q C 0.683 176.677 176.000 -0.010 0.000 0.970 102 Q CA 2.044 57.842 55.803 -0.007 0.000 0.855 102 Q CB -0.520 28.213 28.738 -0.008 0.000 0.911 102 Q HN 0.348 nan 8.270 nan 0.000 0.438 103 G N 0.100 108.893 108.800 -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 -0.725 174.165 174.900 -0.017 0.000 1.062 103 G CA -0.052 45.039 45.100 -0.014 0.000 0.764 103 G HN 0.341 nan 8.290 nan 0.000 0.485 104 E N 0.874 121.066 120.200 -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 0.133 nan 8.360 nan 0.000 0.424 105 P HA -0.178 nan 4.420 nan 0.000 0.231 105 P C -0.706 176.595 177.300 0.000 0.000 1.048 105 P CA 0.383 63.480 63.100 -0.004 0.000 0.925 105 P CB -0.174 31.523 31.700 -0.006 0.000 0.852 106 R N 3.771 124.273 120.500 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 56.126 56.100 0.006 0.000 1.002 106 R CB -0.868 29.436 30.300 0.006 0.000 1.028 106 R HN 0.397 nan 8.270 nan 0.000 0.482 107 G N 2.625 111.433 108.800 0.013 0.000 3.102 107 G HA2 0.164 4.124 3.960 -0.000 0.000 0.345 107 G HA3 0.164 4.124 3.960 -0.000 0.000 0.345 107 G C 0.379 175.293 174.900 0.023 0.000 1.200 107 G CA -0.482 44.631 45.100 0.021 0.000 1.163 107 G HN 0.638 nan 8.290 nan 0.000 0.465 108 T N 0.870 115.438 114.554 0.024 0.000 2.639 108 T HA -0.013 4.337 4.350 -0.000 0.000 0.261 108 T C 1.277 175.995 174.700 0.030 0.000 1.053 108 T CA 0.816 62.930 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 0.754 121.280 120.500 0.042 0.000 3.066 109 R HA 0.277 4.617 4.340 -0.000 0.000 0.201 109 R C -1.071 175.283 176.300 0.090 0.000 1.606 109 R CA -0.159 55.974 56.100 0.056 0.000 1.062 109 R CB 0.437 30.763 30.300 0.043 0.000 1.545 109 R HN 0.206 nan 8.270 nan 0.000 0.543 110 V N 3.616 123.582 119.914 0.087 0.000 2.843 110 V HA 0.097 4.217 4.120 -0.000 0.000 0.305 110 V C -0.700 175.503 176.094 0.182 0.000 1.120 110 V CA 0.870 63.233 62.300 0.105 0.000 1.254 110 V CB 0.395 32.255 31.823 0.062 0.000 0.901 110 V HN 0.452 nan 8.190 nan 0.000 0.503 111 F N 6.699 126.661 119.950 0.021 0.000 2.547 111 F HA 0.836 5.363 4.527 0.000 0.000 0.316 111 F C 0.114 175.934 175.800 0.032 0.000 1.121 111 F CA 0.189 58.203 58.000 0.024 0.000 0.911 111 F CB 1.367 40.380 39.000 0.020 0.000 1.179 111 F HN 1.292 nan 8.300 nan 0.000 0.443 112 G N 5.088 113.488 108.800 -0.667 0.000 2.603 112 G HA2 0.015 3.975 3.960 -0.000 0.000 0.686 112 G HA3 0.015 3.975 3.960 -0.000 0.000 0.686 112 G C -3.281 171.491 174.900 -0.214 0.000 1.286 112 G CA -0.789 43.930 45.100 -0.634 0.000 0.871 112 G HN 0.609 nan 8.290 nan 0.000 0.568 113 P HA 0.428 nan 4.420 nan 0.000 0.269 113 P C 0.675 177.989 177.300 0.023 0.000 1.215 113 P CA 0.730 63.829 63.100 -0.002 0.000 0.780 113 P CB 1.314 33.052 31.700 0.063 0.000 0.898 114 V N -0.876 119.047 119.914 0.015 0.000 4.114 114 V HA 0.947 5.067 4.120 -0.000 0.000 0.293 114 V C -0.250 175.819 176.094 -0.041 0.000 1.371 114 V CA -0.982 61.301 62.300 -0.028 0.000 0.929 114 V CB 0.569 32.377 31.823 -0.024 0.000 1.281 114 V HN 0.691 nan 8.190 nan 0.000 0.468 115 A N -0.558 122.219 122.820 -0.071 0.000 2.330 115 A HA 0.880 5.200 4.320 -0.000 0.000 0.329 115 A C 0.385 177.940 177.584 -0.049 0.000 1.135 115 A CA -0.501 51.493 52.037 -0.073 0.000 0.817 115 A CB 1.810 20.740 19.000 -0.117 0.000 1.269 115 A HN 0.854 nan 8.150 nan 0.000 0.469 116 R N -0.486 119.990 120.500 -0.040 0.000 2.307 116 R HA 0.154 4.494 4.340 -0.000 0.000 0.200 116 R C 0.526 176.790 176.300 -0.060 0.000 0.893 116 R CA 0.687 56.755 56.100 -0.053 0.000 1.042 116 R CB 0.319 30.598 30.300 -0.035 0.000 1.059 116 R HN 0.708 nan 8.270 nan 0.000 0.530 117 E N 0.269 120.442 120.200 -0.045 0.000 2.502 117 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 117 E C 0.041 176.620 176.600 -0.035 0.000 1.062 117 E CA 0.314 56.691 56.400 -0.039 0.000 0.867 117 E CB 0.288 29.971 29.700 -0.029 0.000 0.888 117 E HN 0.319 nan 8.360 nan 0.000 0.510 118 L N 1.602 122.803 121.223 -0.037 0.000 2.865 118 L HA 0.192 4.532 4.340 -0.000 0.000 0.233 118 L C 0.511 177.381 176.870 0.000 0.000 1.320 118 L CA -0.138 54.702 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 -0.075 120.402 120.500 -0.039 0.000 2.570 119 R HA 0.229 4.569 4.340 -0.000 0.000 0.246 119 R C -0.772 175.522 176.300 -0.010 0.000 1.417 119 R CA 0.102 56.108 56.100 -0.156 0.000 1.525 119 R CB -0.232 29.870 30.300 -0.330 0.000 1.403 119 R HN 0.090 nan 8.270 nan 0.000 0.754 120 D N -1.110 119.354 120.400 0.107 0.000 3.321 120 D HA 0.057 4.697 4.640 -0.000 0.000 0.516 120 D C 0.147 176.486 176.300 0.065 0.000 0.678 120 D CA -0.166 53.880 54.000 0.076 0.000 1.004 120 D CB 0.239 41.047 40.800 0.013 0.000 1.598 120 D HN 0.081 nan 8.370 nan 0.000 0.266 121 R N 1.412 121.966 120.500 0.090 0.000 2.586 121 R HA 0.217 4.557 4.340 -0.000 0.000 0.306 121 R C -0.009 176.331 176.300 0.066 0.000 1.079 121 R CA -0.319 55.810 56.100 0.048 0.000 1.083 121 R CB -0.499 29.821 30.300 0.035 0.000 1.306 121 R HN -0.008 nan 8.270 nan 0.000 0.567 122 R N 0.630 121.184 120.500 0.090 0.000 3.188 122 R HA -0.227 4.113 4.340 -0.000 0.000 0.247 122 R C 0.466 176.717 176.300 -0.083 0.000 0.918 122 R CA 0.554 56.639 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 -0.657 119.279 119.950 -0.022 0.000 2.043 123 F HA -0.364 4.163 4.527 -0.000 0.000 0.297 123 F C 2.017 177.808 175.800 -0.015 0.000 1.118 123 F CA 1.320 59.308 58.000 -0.020 0.000 1.202 123 F CB -0.463 38.525 39.000 -0.019 0.000 0.965 123 F HN 0.212 nan 8.300 nan 0.000 0.482 124 M N -0.153 118.851 119.600 -0.993 0.000 7.307 124 M HA -0.424 4.056 4.480 -0.000 0.000 0.276 124 M C 1.445 177.655 176.300 -0.149 0.000 0.480 124 M CA 2.644 57.582 55.300 -0.603 0.000 1.309 124 M CB -1.981 30.402 32.600 -0.361 0.000 0.434 124 M HN 0.434 nan 8.290 nan 0.000 0.371 125 K N 1.366 121.731 120.400 -0.059 0.000 2.417 125 K HA 0.468 4.788 4.320 -0.000 0.000 0.196 125 K C 0.186 176.828 176.600 0.069 0.000 1.023 125 K CA 0.148 56.444 56.287 0.014 0.000 1.122 125 K CB -0.009 32.488 32.500 -0.005 0.000 0.850 125 K HN 0.492 nan 8.250 nan 0.000 0.521 126 I N 0.794 121.442 120.570 0.129 0.000 2.428 126 I HA 0.134 4.304 4.170 -0.000 0.000 0.296 126 I C -0.393 175.864 176.117 0.233 0.000 0.985 126 I CA -1.168 60.224 61.300 0.154 0.000 1.260 126 I CB 1.700 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 4.932 124.916 119.914 0.115 0.000 3.865 127 V HA -0.243 3.877 4.120 -0.000 0.000 0.463 127 V C 0.375 176.531 176.094 0.104 0.000 0.682 127 V CA 0.877 63.215 62.300 0.063 0.000 1.913 127 V CB -1.709 30.088 31.823 -0.043 0.000 2.326 127 V HN 1.081 nan 8.190 nan 0.000 0.496 128 S N 1.804 117.546 115.700 0.070 0.000 5.768 128 S HA 0.208 4.678 4.470 -0.000 0.000 0.129 128 S C 0.402 175.030 174.600 0.047 0.000 1.124 128 S CA 0.293 58.533 58.200 0.068 0.000 1.411 128 S CB -0.057 63.189 63.200 0.077 0.000 1.995 128 S HN 0.462 nan 8.310 nan 0.000 0.565 129 L N 2.574 123.825 121.223 0.047 0.000 2.653 129 L HA 0.534 4.874 4.340 -0.000 0.000 0.231 129 L C 0.732 177.630 176.870 0.045 0.000 1.153 129 L CA 0.177 55.044 54.840 0.045 0.000 0.933 129 L CB -0.496 41.591 42.059 0.047 0.000 1.175 129 L HN 0.397 nan 8.230 nan 0.000 0.473 130 A N 0.578 123.420 122.820 0.037 0.000 2.513 130 A HA 0.251 4.571 4.320 -0.000 0.000 0.274 130 A C -1.413 176.186 177.584 0.025 0.000 1.115 130 A CA -0.657 51.395 52.037 0.026 0.000 0.792 130 A CB -0.447 18.560 19.000 0.011 0.000 1.053 130 A HN 0.144 nan 8.150 nan 0.000 0.515 131 P HA -0.099 nan 4.420 nan 0.000 0.207 131 P C 0.059 177.369 177.300 0.017 0.000 0.993 131 P CA 0.720 63.841 63.100 0.035 0.000 0.885 131 P CB 0.043 31.762 31.700 0.032 0.000 0.600 132 E N -0.061 120.141 120.200 0.003 0.000 2.354 132 E HA 0.301 4.651 4.350 -0.000 0.000 0.269 132 E C 0.049 176.654 176.600 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 0.084 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