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 1jac_1_C DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 2 K N 0.564 121.016 120.400 0.088 0.000 2.312 2 K HA 0.591 4.911 4.320 0.000 0.000 0.287 2 K C 0.521 177.184 176.600 0.105 0.000 1.062 2 K CA -0.049 56.331 56.287 0.154 0.000 0.934 2 K CB 0.847 33.494 32.500 0.245 0.000 1.027 2 K HN 0.745 nan 8.250 nan 0.000 0.478 3 A N 4.171 127.052 122.820 0.100 0.000 2.371 3 A HA 0.440 4.760 4.320 0.000 0.000 0.257 3 A C -0.503 177.177 177.584 0.160 0.000 1.089 3 A CA -0.337 51.738 52.037 0.063 0.000 0.794 3 A CB -0.051 18.990 19.000 0.069 0.000 1.029 3 A HN 0.698 nan 8.150 nan 0.000 0.488 4 F N -0.427 119.462 119.950 -0.101 0.000 2.613 4 F HA 0.809 5.336 4.527 0.000 0.000 0.314 4 F C -1.068 174.728 175.800 -0.007 0.000 1.075 4 F CA -1.385 56.533 58.000 -0.136 0.000 0.945 4 F CB 1.945 40.534 39.000 -0.686 0.000 1.310 4 F HN 0.403 nan 8.300 nan 0.000 0.467 5 D N 1.313 121.855 120.400 0.237 0.000 2.613 5 D HA 0.215 4.855 4.640 0.000 0.000 0.230 5 D C -0.663 175.864 176.300 0.379 0.000 1.365 5 D CA -0.231 53.903 54.000 0.222 0.000 0.976 5 D CB 1.503 42.400 40.800 0.161 0.000 1.415 5 D HN 0.593 nan 8.370 nan 0.000 0.589 6 D N 2.024 122.725 120.400 0.502 0.000 2.213 6 D HA 0.247 4.887 4.640 0.000 0.000 0.205 6 D C 1.367 177.830 176.300 0.272 0.000 0.961 6 D CA 1.544 55.858 54.000 0.523 0.000 0.853 6 D CB 0.138 41.387 40.800 0.748 0.000 0.967 6 D HN 0.757 nan 8.370 nan 0.000 0.496 7 G N 0.140 108.959 108.800 0.033 0.000 2.512 7 G HA2 0.138 4.098 3.960 0.000 0.000 0.210 7 G HA3 0.138 4.098 3.960 0.000 0.000 0.210 7 G C -0.672 173.753 174.900 -0.793 0.000 1.295 7 G CA -0.283 44.536 45.100 -0.469 0.000 0.934 7 G HN 0.530 nan 8.290 nan 0.000 0.554 8 A N -0.701 121.614 122.820 -0.841 0.000 2.317 8 A HA 0.939 5.259 4.320 0.000 0.000 0.327 8 A C -0.547 176.598 177.584 -0.732 0.000 1.178 8 A CA -0.177 51.478 52.037 -0.637 0.000 0.817 8 A CB 0.831 19.538 19.000 -0.489 0.000 1.189 8 A HN 1.233 nan 8.150 nan 0.000 0.489 9 F N -0.189 119.553 119.950 -0.346 0.000 2.900 9 F HA 0.500 5.027 4.527 0.000 0.000 0.375 9 F C 1.602 177.342 175.800 -0.100 0.000 1.258 9 F CA -0.199 57.646 58.000 -0.259 0.000 1.094 9 F CB 0.864 39.670 39.000 -0.324 0.000 1.505 9 F HN 0.433 nan 8.300 nan 0.000 0.510 10 T N -0.623 114.055 114.554 0.205 0.000 3.051 10 T HA 0.500 4.850 4.350 0.000 0.000 0.255 10 T C 0.366 175.203 174.700 0.228 0.000 1.085 10 T CA 0.721 62.918 62.100 0.162 0.000 1.109 10 T CB 0.184 69.142 68.868 0.150 0.000 0.921 10 T HN 0.840 nan 8.240 nan 0.000 0.488 11 G N 0.398 109.347 108.800 0.250 0.000 2.321 11 G HA2 0.508 4.468 3.960 0.000 0.000 0.296 11 G HA3 0.508 4.468 3.960 0.000 0.000 0.296 11 G C -2.197 172.848 174.900 0.241 0.000 1.287 11 G CA -1.006 44.279 45.100 0.309 0.000 0.846 11 G HN 0.204 nan 8.290 nan 0.000 0.508 12 I N -0.060 120.647 120.570 0.229 0.000 2.608 12 I HA 0.513 4.683 4.170 0.000 0.000 0.295 12 I C 0.760 176.878 176.117 0.002 0.000 1.049 12 I CA -0.935 60.416 61.300 0.085 0.000 1.063 12 I CB 2.632 40.721 38.000 0.148 0.000 1.248 12 I HN 0.634 nan 8.210 nan 0.000 0.424 13 R N 1.989 122.393 120.500 -0.159 0.000 2.310 13 R HA 0.294 4.634 4.340 0.000 0.000 0.199 13 R C 0.025 176.243 176.300 -0.136 0.000 0.891 13 R CA 0.024 56.049 56.100 -0.124 0.000 1.060 13 R CB 1.107 31.268 30.300 -0.233 0.000 1.188 13 R HN 0.613 nan 8.270 nan 0.000 0.607 14 E N 0.940 120.998 120.200 -0.236 0.000 2.335 14 E HA 0.354 4.704 4.350 0.000 0.000 0.280 14 E C -1.527 174.833 176.600 -0.401 0.000 0.918 14 E CA -0.463 55.769 56.400 -0.281 0.000 0.765 14 E CB 1.865 31.422 29.700 -0.239 0.000 1.218 14 E HN -0.015 nan 8.360 nan 0.000 0.425 15 I N 3.112 123.409 120.570 -0.454 0.000 2.433 15 I HA 0.421 4.591 4.170 0.000 0.000 0.292 15 I C -0.601 175.197 176.117 -0.532 0.000 1.001 15 I CA -1.014 59.925 61.300 -0.602 0.000 1.119 15 I CB 1.809 39.354 38.000 -0.759 0.000 1.289 15 I HN 0.331 nan 8.210 nan 0.000 0.438 16 N N 7.074 125.422 118.700 -0.586 0.000 2.573 16 N HA 0.473 5.213 4.740 0.000 0.000 0.262 16 N C -1.102 174.118 175.510 -0.483 0.000 1.029 16 N CA -0.427 52.354 53.050 -0.449 0.000 0.882 16 N CB 2.309 40.579 38.487 -0.361 0.000 1.204 16 N HN 0.408 nan 8.380 nan 0.000 0.519 17 L N -0.856 120.151 121.223 -0.359 0.000 2.235 17 L HA 0.842 5.182 4.340 0.000 0.000 0.260 17 L C 0.140 176.937 176.870 -0.123 0.000 1.025 17 L CA -0.810 53.895 54.840 -0.226 0.000 0.836 17 L CB 1.287 43.314 42.059 -0.054 0.000 1.395 17 L HN 0.125 nan 8.230 nan 0.000 0.443 18 S N -1.246 114.422 115.700 -0.052 0.000 2.569 18 S HA 0.881 5.351 4.470 0.000 0.000 0.280 18 S C -1.663 173.012 174.600 0.125 0.000 1.111 18 S CA -0.349 57.834 58.200 -0.028 0.000 0.887 18 S CB 1.165 64.271 63.200 -0.157 0.000 1.095 18 S HN 0.916 nan 8.310 nan 0.000 0.476 19 Y N 0.779 121.161 120.300 0.138 0.000 2.670 19 Y HA 0.720 5.270 4.550 0.000 0.000 0.334 19 Y C -1.130 175.040 175.900 0.449 0.000 1.185 19 Y CA -1.144 57.123 58.100 0.277 0.000 1.053 19 Y CB 0.940 39.521 38.460 0.200 0.000 1.298 19 Y HN 0.532 nan 8.280 nan 0.000 0.459 20 N N 0.744 119.776 118.700 0.553 0.000 2.249 20 N HA 0.281 5.021 4.740 0.000 0.000 0.296 20 N C -0.725 174.981 175.510 0.327 0.000 1.051 20 N CA -0.688 52.534 53.050 0.287 0.000 0.815 20 N CB 2.314 40.920 38.487 0.198 0.000 1.487 20 N HN 0.786 nan 8.380 nan 0.000 0.475 21 K N 1.081 121.624 120.400 0.238 0.000 2.439 21 K HA 0.023 4.343 4.320 0.000 0.000 0.197 21 K C 0.987 177.656 176.600 0.116 0.000 1.041 21 K CA 0.707 57.133 56.287 0.231 0.000 0.970 21 K CB 0.343 32.949 32.500 0.177 0.000 0.773 21 K HN 0.631 nan 8.250 nan 0.000 0.479 22 E N -0.329 119.920 120.200 0.081 0.000 2.539 22 E HA 0.006 4.356 4.350 0.000 0.000 0.215 22 E C 0.561 177.151 176.600 -0.017 0.000 0.965 22 E CA 0.426 56.840 56.400 0.024 0.000 1.019 22 E CB 0.597 30.305 29.700 0.012 0.000 1.059 22 E HN 0.328 nan 8.360 nan 0.000 0.496 23 T N -1.911 112.641 114.554 -0.003 0.000 3.257 23 T HA 0.763 5.113 4.350 0.000 0.000 0.176 23 T C 0.640 175.245 174.700 -0.158 0.000 0.892 23 T CA 0.192 62.190 62.100 -0.169 0.000 1.147 23 T CB 0.575 69.345 68.868 -0.163 0.000 1.840 23 T HN 0.087 nan 8.240 nan 0.000 0.375 24 A N -0.229 122.579 122.820 -0.019 0.000 2.588 24 A HA 0.655 4.975 4.320 0.000 0.000 0.309 24 A C -1.462 176.324 177.584 0.336 0.000 1.173 24 A CA -0.855 51.242 52.037 0.099 0.000 0.631 24 A CB 0.110 19.091 19.000 -0.030 0.000 1.364 24 A HN 0.497 nan 8.150 nan 0.000 0.526 25 I N 1.276 122.010 120.570 0.273 0.000 2.575 25 I HA 0.367 4.537 4.170 0.000 0.000 0.285 25 I C 1.240 177.403 176.117 0.077 0.000 1.085 25 I CA 1.155 62.580 61.300 0.208 0.000 1.403 25 I CB 0.583 38.670 38.000 0.145 0.000 1.409 25 I HN 0.883 nan 8.210 nan 0.000 0.557 26 G N 5.765 114.373 108.800 -0.320 0.000 2.508 26 G HA2 0.087 4.047 3.960 0.000 0.000 0.217 26 G HA3 0.087 4.047 3.960 0.000 0.000 0.217 26 G C 0.059 174.647 174.900 -0.521 0.000 2.004 26 G CA -0.154 44.385 45.100 -0.935 0.000 0.750 26 G HN 0.562 nan 8.290 nan 0.000 0.730 27 D N -0.003 120.092 120.400 -0.508 0.000 2.362 27 D HA 0.414 5.054 4.640 0.000 0.000 0.242 27 D C -1.467 174.776 176.300 -0.096 0.000 1.132 27 D CA 0.561 54.411 54.000 -0.250 0.000 0.907 27 D CB 2.103 42.771 40.800 -0.221 0.000 1.195 27 D HN 0.011 nan 8.370 nan 0.000 0.429 28 F N 1.003 120.799 119.950 -0.257 0.000 2.588 28 F HA 0.199 4.726 4.527 0.000 0.000 0.314 28 F C -1.232 174.412 175.800 -0.259 0.000 1.134 28 F CA -0.483 57.364 58.000 -0.255 0.000 0.961 28 F CB 1.784 40.630 39.000 -0.257 0.000 1.239 28 F HN 0.053 nan 8.300 nan 0.000 0.448 29 Q N 5.422 124.761 119.800 -0.769 0.000 2.364 29 Q HA 0.499 4.839 4.340 0.000 0.000 0.257 29 Q C -2.235 173.355 176.000 -0.684 0.000 0.956 29 Q CA -0.435 55.048 55.803 -0.533 0.000 0.924 29 Q CB 2.332 30.834 28.738 -0.392 0.000 1.413 29 Q HN 0.775 nan 8.270 nan 0.000 0.418 30 V N 3.246 122.821 119.914 -0.564 0.000 2.823 30 V HA 0.824 4.944 4.120 0.000 0.000 0.312 30 V C -1.319 174.356 176.094 -0.699 0.000 1.072 30 V CA -0.450 61.428 62.300 -0.703 0.000 0.937 30 V CB 1.990 33.328 31.823 -0.809 0.000 1.013 30 V HN 0.541 nan 8.190 nan 0.000 0.430 31 V N 7.126 126.668 119.914 -0.620 0.000 2.357 31 V HA 0.652 4.772 4.120 0.000 0.000 0.284 31 V C -1.029 174.780 176.094 -0.475 0.000 1.018 31 V CA -0.217 61.818 62.300 -0.443 0.000 0.841 31 V CB 0.768 32.421 31.823 -0.282 0.000 0.991 31 V HN 0.866 nan 8.190 nan 0.000 0.437 32 Y N 3.215 123.338 120.300 -0.295 0.000 2.480 32 Y HA 0.608 5.158 4.550 0.000 0.000 0.323 32 Y C 0.390 176.128 175.900 -0.269 0.000 1.267 32 Y CA -0.502 57.396 58.100 -0.338 0.000 1.336 32 Y CB 0.803 38.821 38.460 -0.736 0.000 1.361 32 Y HN 0.750 nan 8.280 nan 0.000 0.518 33 D N 0.805 121.156 120.400 -0.081 0.000 2.280 33 D HA 0.321 4.961 4.640 0.000 0.000 0.236 33 D C -1.701 174.636 176.300 0.063 0.000 1.082 33 D CA -0.401 53.468 54.000 -0.218 0.000 0.834 33 D CB 0.980 41.370 40.800 -0.684 0.000 1.100 33 D HN 0.349 nan 8.370 nan 0.000 0.486 34 L N 4.350 125.640 121.223 0.112 0.000 2.356 34 L HA 0.433 4.773 4.340 0.000 0.000 0.264 34 L C -0.468 176.455 176.870 0.088 0.000 1.029 34 L CA -0.245 54.686 54.840 0.153 0.000 0.897 34 L CB -0.374 41.796 42.059 0.186 0.000 1.256 34 L HN 0.636 nan 8.230 nan 0.000 0.444 35 N N 3.751 122.500 118.700 0.080 0.000 2.727 35 N HA -0.207 4.533 4.740 0.000 0.000 0.249 35 N C 0.964 176.529 175.510 0.092 0.000 1.048 35 N CA 0.851 53.948 53.050 0.078 0.000 0.714 35 N CB -1.033 37.481 38.487 0.045 0.000 0.959 35 N HN 1.091 nan 8.380 nan 0.000 0.544 36 G N -2.587 106.283 108.800 0.116 0.000 2.313 36 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 36 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 36 G C 0.040 174.989 174.900 0.082 0.000 1.023 36 G CA 0.133 45.311 45.100 0.130 0.000 0.626 36 G HN 0.478 nan 8.290 nan 0.000 0.503 37 S N 2.705 118.440 115.700 0.059 0.000 2.525 37 S HA 0.684 5.154 4.470 0.000 0.000 0.290 37 S C -2.492 172.127 174.600 0.032 0.000 1.152 37 S CA -1.001 57.228 58.200 0.048 0.000 1.072 37 S CB 2.420 65.661 63.200 0.067 0.000 1.027 37 S HN 0.231 nan 8.310 nan 0.000 0.500 38 P HA 0.269 nan 4.420 nan 0.000 0.272 38 P C -1.360 175.992 177.300 0.087 0.000 1.230 38 P CA -0.203 62.885 63.100 -0.021 0.000 0.788 38 P CB 0.285 31.947 31.700 -0.063 0.000 0.949 39 Y N 1.529 121.792 120.300 -0.062 0.000 2.307 39 Y HA 0.401 4.951 4.550 0.000 0.000 0.323 39 Y C -0.989 174.870 175.900 -0.068 0.000 1.100 39 Y CA -1.147 56.945 58.100 -0.014 0.000 1.140 39 Y CB 1.139 39.651 38.460 0.087 0.000 1.159 39 Y HN 0.220 nan 8.280 nan 0.000 0.436 40 V N 5.212 124.913 119.914 -0.355 0.000 2.530 40 V HA 0.878 4.998 4.120 0.000 0.000 0.282 40 V C 0.451 176.402 176.094 -0.238 0.000 1.048 40 V CA 0.574 62.714 62.300 -0.267 0.000 0.997 40 V CB 0.653 32.325 31.823 -0.252 0.000 0.987 40 V HN 0.960 nan 8.190 nan 0.000 0.477 41 G N 3.867 112.634 108.800 -0.055 0.000 2.580 41 G HA2 0.421 4.381 3.960 0.000 0.000 0.278 41 G HA3 0.421 4.381 3.960 0.000 0.000 0.278 41 G C -0.283 174.583 174.900 -0.057 0.000 1.212 41 G CA -0.530 44.641 45.100 0.119 0.000 0.939 41 G HN 1.152 nan 8.290 nan 0.000 0.513 42 Q N 0.032 119.812 119.800 -0.033 0.000 2.361 42 Q HA 0.031 4.371 4.340 0.000 0.000 0.276 42 Q C 0.174 175.845 176.000 -0.550 0.000 1.022 42 Q CA -0.087 55.576 55.803 -0.234 0.000 0.898 42 Q CB 0.456 29.100 28.738 -0.156 0.000 1.246 42 Q HN 0.494 nan 8.270 nan 0.000 0.410 43 N N 3.080 121.516 118.700 -0.439 0.000 2.411 43 N HA 0.033 4.773 4.740 0.000 0.000 0.259 43 N C -1.189 174.023 175.510 -0.497 0.000 1.103 43 N CA -0.094 52.703 53.050 -0.422 0.000 0.954 43 N CB 0.309 38.647 38.487 -0.248 0.000 1.085 43 N HN 0.548 nan 8.380 nan 0.000 0.485 44 H N 3.182 122.119 119.070 -0.222 0.000 2.741 44 H HA 0.211 4.767 4.556 0.000 0.000 0.282 44 H C 0.076 175.276 175.328 -0.213 0.000 1.122 44 H CA -0.122 55.765 56.048 -0.270 0.000 1.293 44 H CB 0.780 30.172 29.762 -0.616 0.000 1.415 44 H HN 0.288 nan 8.280 nan 0.000 0.472 45 K N 1.183 121.550 120.400 -0.056 0.000 2.090 45 K HA 0.261 4.581 4.320 0.000 0.000 0.250 45 K C 0.732 177.301 176.600 -0.051 0.000 1.004 45 K CA -0.524 55.729 56.287 -0.057 0.000 0.919 45 K CB 1.573 34.062 32.500 -0.018 0.000 1.045 45 K HN 0.343 nan 8.250 nan 0.000 0.471 46 S N 0.098 115.751 115.700 -0.078 0.000 2.645 46 S HA 0.178 4.649 4.470 0.000 0.000 0.266 46 S C 0.675 175.353 174.600 0.130 0.000 1.258 46 S CA -0.558 57.581 58.200 -0.102 0.000 0.990 46 S CB 0.253 63.384 63.200 -0.115 0.000 0.967 46 S HN 0.438 nan 8.310 nan 0.000 0.556 47 F N 1.127 121.076 119.950 -0.003 0.000 2.615 47 F HA 0.287 4.814 4.527 0.000 0.000 0.297 47 F C 1.024 176.782 175.800 -0.069 0.000 1.124 47 F CA -0.220 57.794 58.000 0.024 0.000 1.451 47 F CB -0.721 38.393 39.000 0.191 0.000 1.103 47 F HN 0.468 nan 8.300 nan 0.000 0.569 48 I N -2.981 117.611 120.570 0.038 0.000 3.436 48 I HA 0.668 4.838 4.170 0.000 0.000 0.300 48 I C -0.020 176.131 176.117 0.056 0.000 1.131 48 I CA -0.753 60.490 61.300 -0.094 0.000 1.001 48 I CB 1.708 39.450 38.000 -0.430 0.000 1.305 48 I HN -0.168 nan 8.210 nan 0.000 0.494 49 T N -2.121 112.388 114.554 -0.076 0.000 2.762 49 T HA 0.681 5.031 4.350 0.000 0.000 0.272 49 T C 0.453 174.956 174.700 -0.329 0.000 0.982 49 T CA -0.350 61.715 62.100 -0.058 0.000 1.013 49 T CB 0.848 69.685 68.868 -0.053 0.000 1.309 49 T HN 1.727 nan 8.240 nan 0.000 0.572 50 G N 0.316 108.975 108.800 -0.234 0.000 2.370 50 G HA2 -0.082 3.878 3.960 0.000 0.000 0.268 50 G HA3 -0.082 3.878 3.960 0.000 0.000 0.268 50 G C -0.552 174.065 174.900 -0.472 0.000 1.122 50 G CA -0.584 44.327 45.100 -0.316 0.000 0.963 50 G HN 0.532 nan 8.290 nan 0.000 0.500 51 F N -0.344 119.555 119.950 -0.084 0.000 2.579 51 F HA 0.704 5.231 4.527 0.000 0.000 0.324 51 F C 0.735 176.405 175.800 -0.216 0.000 1.058 51 F CA -0.717 57.209 58.000 -0.124 0.000 0.944 51 F CB 2.195 41.152 39.000 -0.072 0.000 1.245 51 F HN 0.010 nan 8.300 nan 0.000 0.477 52 T N 4.336 118.769 114.554 -0.201 0.000 2.801 52 T HA 0.320 4.670 4.350 0.000 0.000 0.306 52 T C -2.640 171.861 174.700 -0.331 0.000 1.020 52 T CA -1.438 60.435 62.100 -0.378 0.000 0.948 52 T CB 0.825 69.268 68.868 -0.710 0.000 0.962 52 T HN 0.181 nan 8.240 nan 0.000 0.465 53 P HA 0.307 nan 4.420 nan 0.000 0.272 53 P C -0.933 176.313 177.300 -0.090 0.000 1.223 53 P CA -0.345 62.691 63.100 -0.107 0.000 0.784 53 P CB 0.902 32.545 31.700 -0.095 0.000 0.923 54 V N 2.330 122.166 119.914 -0.130 0.000 2.733 54 V HA 0.361 4.481 4.120 0.000 0.000 0.306 54 V C 0.004 175.972 176.094 -0.211 0.000 1.084 54 V CA -0.582 61.603 62.300 -0.192 0.000 0.905 54 V CB 2.047 33.605 31.823 -0.441 0.000 1.010 54 V HN 0.532 nan 8.190 nan 0.000 0.424 55 K N 5.101 125.406 120.400 -0.159 0.000 2.394 55 K HA 0.649 4.969 4.320 0.000 0.000 0.260 55 K C -1.255 175.255 176.600 -0.150 0.000 0.967 55 K CA -0.579 55.606 56.287 -0.171 0.000 0.855 55 K CB 1.247 33.671 32.500 -0.128 0.000 1.101 55 K HN 0.697 nan 8.250 nan 0.000 0.433 56 I N 3.723 124.149 120.570 -0.240 0.000 2.412 56 I HA 0.122 4.292 4.170 0.000 0.000 0.279 56 I C -0.465 175.468 176.117 -0.305 0.000 1.063 56 I CA -0.518 60.596 61.300 -0.310 0.000 1.193 56 I CB 1.560 39.258 38.000 -0.504 0.000 1.370 56 I HN 0.459 nan 8.210 nan 0.000 0.479 57 S N 6.470 122.065 115.700 -0.175 0.000 2.430 57 S HA 0.454 4.924 4.470 0.000 0.000 0.289 57 S C -0.085 174.467 174.600 -0.080 0.000 1.143 57 S CA -0.562 57.569 58.200 -0.116 0.000 1.067 57 S CB 0.698 63.869 63.200 -0.050 0.000 0.964 57 S HN 0.236 nan 8.310 nan 0.000 0.485 58 L N 2.511 123.692 121.223 -0.071 0.000 2.399 58 L HA 0.389 4.729 4.340 0.000 0.000 0.265 58 L C 0.807 177.731 176.870 0.090 0.000 1.089 58 L CA -0.360 54.487 54.840 0.012 0.000 0.802 58 L CB 0.600 42.679 42.059 0.034 0.000 1.180 58 L HN 0.481 nan 8.230 nan 0.000 0.454 59 D N 0.895 121.362 120.400 0.112 0.000 2.845 59 D HA 0.008 4.648 4.640 0.000 0.000 0.235 59 D C 1.247 177.633 176.300 0.143 0.000 1.158 59 D CA -0.168 53.899 54.000 0.112 0.000 0.990 59 D CB -0.394 40.456 40.800 0.083 0.000 1.094 59 D HN 0.310 nan 8.370 nan 0.000 0.486 60 F N 2.786 122.767 119.950 0.052 0.000 2.723 60 F HA -0.411 4.116 4.527 0.000 0.000 0.281 60 F C -1.071 174.790 175.800 0.102 0.000 1.277 60 F CA 2.471 60.512 58.000 0.069 0.000 1.504 60 F CB -1.982 37.048 39.000 0.049 0.000 0.770 60 F HN 0.250 nan 8.300 nan 0.000 0.552 61 P HA -0.166 nan 4.420 nan 0.000 0.216 61 P C 1.916 179.058 177.300 -0.263 0.000 1.157 61 P CA 3.145 65.792 63.100 -0.754 0.000 0.880 61 P CB -0.216 31.237 31.700 -0.413 0.000 0.791 62 S N -1.424 114.228 115.700 -0.080 0.000 2.395 62 S HA -0.063 4.407 4.470 0.000 0.000 0.225 62 S C 0.927 175.633 174.600 0.176 0.000 1.027 62 S CA 0.499 58.734 58.200 0.058 0.000 0.965 62 S CB -0.436 62.786 63.200 0.037 0.000 0.812 62 S HN 0.241 nan 8.310 nan 0.000 0.482 63 E N 0.736 121.021 120.200 0.143 0.000 2.133 63 E HA 0.413 4.763 4.350 0.000 0.000 0.274 63 E C -1.575 175.157 176.600 0.221 0.000 0.930 63 E CA -0.735 55.732 56.400 0.112 0.000 0.770 63 E CB 0.722 30.474 29.700 0.087 0.000 1.104 63 E HN 0.413 nan 8.360 nan 0.000 0.403 64 Y N 1.656 122.014 120.300 0.097 0.000 2.553 64 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 64 Y C -0.546 175.443 175.900 0.149 0.000 1.019 64 Y CA -1.515 56.661 58.100 0.128 0.000 1.032 64 Y CB 0.351 38.879 38.460 0.112 0.000 1.284 64 Y HN 0.289 nan 8.280 nan 0.000 0.466 65 I N 3.427 124.160 120.570 0.271 0.000 2.683 65 I HA -0.014 4.156 4.170 0.000 0.000 0.286 65 I C 0.897 177.152 176.117 0.231 0.000 1.175 65 I CA 0.714 62.162 61.300 0.248 0.000 1.429 65 I CB 0.636 38.846 38.000 0.350 0.000 1.371 65 I HN 0.834 nan 8.210 nan 0.000 0.569 66 M N 4.018 123.706 119.600 0.148 0.000 2.571 66 M HA 0.215 4.695 4.480 0.000 0.000 0.259 66 M C 0.454 176.838 176.300 0.140 0.000 1.205 66 M CA 0.598 55.976 55.300 0.129 0.000 1.138 66 M CB 0.544 33.171 32.600 0.044 0.000 1.329 66 M HN 0.599 nan 8.290 nan 0.000 0.503 67 E N 0.286 120.578 120.200 0.153 0.000 2.372 67 E HA 0.443 4.793 4.350 0.000 0.000 0.279 67 E C -1.821 174.865 176.600 0.144 0.000 0.946 67 E CA -0.462 56.015 56.400 0.128 0.000 0.769 67 E CB 3.029 32.769 29.700 0.068 0.000 1.230 67 E HN -0.135 nan 8.360 nan 0.000 0.442 68 V N 2.485 122.476 119.914 0.129 0.000 2.483 68 V HA 0.516 4.636 4.120 0.000 0.000 0.297 68 V C -0.375 175.717 176.094 -0.003 0.000 1.027 68 V CA -0.503 61.839 62.300 0.070 0.000 0.855 68 V CB 1.448 33.430 31.823 0.265 0.000 0.995 68 V HN 0.606 nan 8.190 nan 0.000 0.424 69 S N 3.042 118.594 115.700 -0.247 0.000 2.671 69 S HA 1.015 5.485 4.470 0.000 0.000 0.299 69 S C -0.096 174.017 174.600 -0.811 0.000 1.116 69 S CA 0.339 58.204 58.200 -0.558 0.000 0.912 69 S CB 2.146 65.118 63.200 -0.380 0.000 1.130 69 S HN 1.387 nan 8.310 nan 0.000 0.501 70 G N 0.441 108.481 108.800 -1.268 0.000 2.364 70 G HA2 0.488 4.448 3.960 0.000 0.000 0.286 70 G HA3 0.488 4.448 3.960 0.000 0.000 0.286 70 G C -2.476 171.984 174.900 -0.734 0.000 1.241 70 G CA -0.437 44.200 45.100 -0.772 0.000 0.887 70 G HN 0.645 nan 8.290 nan 0.000 0.484 71 Y N -0.205 120.063 120.300 -0.054 0.000 2.519 71 Y HA 0.602 5.152 4.550 0.000 0.000 0.336 71 Y C 0.103 176.154 175.900 0.251 0.000 1.089 71 Y CA -0.276 57.884 58.100 0.100 0.000 1.025 71 Y CB 2.735 41.207 38.460 0.021 0.000 1.318 71 Y HN 0.778 nan 8.280 nan 0.000 0.452 72 T N -0.372 114.419 114.554 0.394 0.000 2.856 72 T HA 0.963 5.313 4.350 0.000 0.000 0.283 72 T C -0.133 174.698 174.700 0.217 0.000 1.008 72 T CA -0.634 61.642 62.100 0.293 0.000 0.997 72 T CB 2.008 71.022 68.868 0.242 0.000 0.992 72 T HN 1.037 nan 8.240 nan 0.000 0.454 73 G N 0.756 109.654 108.800 0.163 0.000 2.559 73 G HA2 0.442 4.402 3.960 0.000 0.000 0.291 73 G HA3 0.442 4.402 3.960 0.000 0.000 0.291 73 G C -1.854 173.095 174.900 0.081 0.000 1.424 73 G CA -1.132 44.033 45.100 0.107 0.000 0.786 73 G HN 0.976 nan 8.290 nan 0.000 0.485 74 N N -1.000 117.731 118.700 0.052 0.000 2.426 74 N HA 0.467 5.207 4.740 0.000 0.000 0.275 74 N C -0.693 174.812 175.510 -0.008 0.000 1.019 74 N CA -0.541 52.535 53.050 0.042 0.000 0.941 74 N CB 1.686 40.190 38.487 0.029 0.000 1.123 74 N HN 0.640 nan 8.380 nan 0.000 0.486 75 V N 2.286 122.182 119.914 -0.031 0.000 2.398 75 V HA 0.431 4.551 4.120 0.000 0.000 0.282 75 V C 0.092 176.150 176.094 -0.060 0.000 1.014 75 V CA -0.324 61.885 62.300 -0.151 0.000 0.838 75 V CB 0.483 32.051 31.823 -0.424 0.000 1.018 75 V HN 0.900 nan 8.190 nan 0.000 0.432 76 S N 4.168 119.878 115.700 0.016 0.000 3.867 76 S HA -0.059 4.411 4.470 0.000 0.000 0.334 76 S C 1.538 176.174 174.600 0.061 0.000 1.069 76 S CA 1.346 59.613 58.200 0.111 0.000 0.977 76 S CB -1.380 61.988 63.200 0.281 0.000 0.889 76 S HN 3.035 nan 8.310 nan 0.000 0.484 77 G N -0.662 108.112 108.800 -0.044 0.000 2.199 77 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 77 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 77 G C -0.238 174.445 174.900 -0.361 0.000 0.982 77 G CA 0.485 45.457 45.100 -0.215 0.000 0.632 77 G HN 0.974 nan 8.290 nan 0.000 0.529 78 Y N -0.076 120.304 120.300 0.134 0.000 2.334 78 Y HA 0.551 5.101 4.550 0.000 0.000 0.336 78 Y C 0.540 176.521 175.900 0.135 0.000 0.960 78 Y CA -0.799 57.401 58.100 0.167 0.000 1.164 78 Y CB 1.953 40.590 38.460 0.295 0.000 1.155 78 Y HN 0.281 nan 8.280 nan 0.000 0.478 79 V N 7.151 127.217 119.914 0.252 0.000 2.439 79 V HA 0.585 4.705 4.120 0.000 0.000 0.271 79 V C -0.346 175.893 176.094 0.242 0.000 1.040 79 V CA 0.027 62.441 62.300 0.190 0.000 1.002 79 V CB -0.234 31.672 31.823 0.138 0.000 1.000 79 V HN 0.633 nan 8.190 nan 0.000 0.477 80 V N 4.999 125.044 119.914 0.218 0.000 3.105 80 V HA 0.706 4.826 4.120 0.000 0.000 0.311 80 V C -0.385 175.839 176.094 0.215 0.000 1.287 80 V CA -0.798 61.647 62.300 0.242 0.000 1.066 80 V CB 1.852 33.861 31.823 0.310 0.000 1.105 80 V HN 0.546 nan 8.190 nan 0.000 0.462 81 V N 2.118 122.168 119.914 0.227 0.000 2.408 81 V HA 0.437 4.557 4.120 0.000 0.000 0.267 81 V C 1.285 177.498 176.094 0.199 0.000 1.047 81 V CA -0.110 62.337 62.300 0.245 0.000 0.937 81 V CB 0.540 32.499 31.823 0.225 0.000 0.999 81 V HN 0.915 nan 8.190 nan 0.000 0.472 82 R N 2.470 123.087 120.500 0.194 0.000 2.189 82 R HA 0.203 4.543 4.340 0.000 0.000 0.203 82 R C 0.719 177.103 176.300 0.139 0.000 1.012 82 R CA 0.359 56.537 56.100 0.130 0.000 1.015 82 R CB 0.513 30.859 30.300 0.077 0.000 0.938 82 R HN 0.587 nan 8.270 nan 0.000 0.472 83 S N 0.054 115.860 115.700 0.177 0.000 2.556 83 S HA 0.592 5.062 4.470 0.000 0.000 0.271 83 S C -2.002 172.658 174.600 0.100 0.000 1.135 83 S CA -0.741 57.539 58.200 0.133 0.000 0.858 83 S CB 1.512 64.804 63.200 0.153 0.000 1.114 83 S HN 0.006 nan 8.310 nan 0.000 0.468 84 L N 2.601 123.849 121.223 0.041 0.000 2.472 84 L HA 0.820 5.160 4.340 0.000 0.000 0.260 84 L C -0.792 175.998 176.870 -0.133 0.000 0.963 84 L CA 0.224 55.025 54.840 -0.066 0.000 0.829 84 L CB 2.093 44.158 42.059 0.011 0.000 1.348 84 L HN 0.896 nan 8.230 nan 0.000 0.408 85 T N 2.126 116.468 114.554 -0.353 0.000 2.993 85 T HA 0.712 5.062 4.350 0.000 0.000 0.312 85 T C -1.574 172.915 174.700 -0.352 0.000 1.115 85 T CA -0.270 61.669 62.100 -0.269 0.000 1.027 85 T CB 0.552 69.285 68.868 -0.225 0.000 1.116 85 T HN 0.187 nan 8.240 nan 0.000 0.464 86 F N 3.093 123.137 119.950 0.157 0.000 2.449 86 F HA 0.584 5.111 4.527 0.000 0.000 0.342 86 F C 0.377 176.316 175.800 0.232 0.000 1.127 86 F CA -0.939 57.185 58.000 0.207 0.000 0.975 86 F CB 1.924 41.057 39.000 0.222 0.000 1.146 86 F HN 0.551 nan 8.300 nan 0.000 0.444 87 K N 2.612 123.190 120.400 0.296 0.000 2.206 87 K HA 0.616 4.936 4.320 0.000 0.000 0.264 87 K C -0.201 176.521 176.600 0.203 0.000 0.967 87 K CA -0.358 56.055 56.287 0.209 0.000 0.844 87 K CB 1.236 33.789 32.500 0.090 0.000 1.099 87 K HN 0.802 nan 8.250 nan 0.000 0.441 88 T N -0.405 114.260 114.554 0.186 0.000 2.870 88 T HA 0.190 4.540 4.350 0.000 0.000 0.277 88 T C 1.051 175.722 174.700 -0.048 0.000 1.000 88 T CA -0.752 61.393 62.100 0.076 0.000 0.982 88 T CB 0.795 69.747 68.868 0.139 0.000 1.249 88 T HN 0.698 nan 8.240 nan 0.000 0.589 89 N N -0.015 118.551 118.700 -0.223 0.000 2.571 89 N HA -0.024 4.716 4.740 0.000 0.000 0.189 89 N C 0.861 176.310 175.510 -0.102 0.000 1.154 89 N CA 0.392 53.305 53.050 -0.229 0.000 0.907 89 N CB -0.085 38.130 38.487 -0.454 0.000 0.977 89 N HN 0.682 nan 8.380 nan 0.000 0.449 90 K N -0.840 119.533 120.400 -0.044 0.000 2.511 90 K HA 0.270 4.590 4.320 0.000 0.000 0.206 90 K C 0.065 176.661 176.600 -0.006 0.000 1.333 90 K CA 0.238 56.521 56.287 -0.007 0.000 0.957 90 K CB 1.110 33.623 32.500 0.021 0.000 1.172 90 K HN -0.015 nan 8.250 nan 0.000 0.547 91 K N 0.163 120.569 120.400 0.011 0.000 2.548 91 K HA 0.329 4.649 4.320 0.000 0.000 0.282 91 K C -1.401 175.124 176.600 -0.125 0.000 1.006 91 K CA -0.647 55.569 56.287 -0.118 0.000 0.892 91 K CB 2.418 34.740 32.500 -0.297 0.000 1.499 91 K HN -0.248 nan 8.250 nan 0.000 0.433 92 T N 1.583 115.978 114.554 -0.264 0.000 2.786 92 T HA 0.342 4.692 4.350 0.000 0.000 0.283 92 T C -1.207 173.293 174.700 -0.334 0.000 0.992 92 T CA -0.452 61.557 62.100 -0.151 0.000 0.954 92 T CB 0.148 68.953 68.868 -0.105 0.000 0.934 92 T HN 0.297 nan 8.240 nan 0.000 0.440 93 Y N 2.333 122.670 120.300 0.062 0.000 2.821 93 Y HA 0.417 4.967 4.550 0.000 0.000 0.331 93 Y C 1.585 177.346 175.900 -0.233 0.000 1.251 93 Y CA -0.822 57.329 58.100 0.085 0.000 1.494 93 Y CB -0.285 38.354 38.460 0.298 0.000 1.493 93 Y HN 0.914 nan 8.280 nan 0.000 0.496 94 G N 3.937 112.574 108.800 -0.270 0.000 2.996 94 G HA2 -0.163 3.797 3.960 0.000 0.000 0.224 94 G HA3 -0.163 3.797 3.960 0.000 0.000 0.224 94 G C -2.291 172.164 174.900 -0.741 0.000 1.104 94 G CA -1.081 43.779 45.100 -0.401 0.000 0.874 94 G HN 0.355 nan 8.290 nan 0.000 0.508 95 P HA -0.003 nan 4.420 nan 0.000 0.258 95 P C -0.988 176.027 177.300 -0.475 0.000 1.187 95 P CA 0.630 63.496 63.100 -0.391 0.000 0.767 95 P CB 0.070 31.660 31.700 -0.184 0.000 0.770 96 Y N 2.787 122.979 120.300 -0.181 0.000 2.341 96 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 96 Y C 1.448 177.143 175.900 -0.342 0.000 1.014 96 Y CA 0.277 58.104 58.100 -0.456 0.000 1.111 96 Y CB 1.380 39.639 38.460 -0.335 0.000 1.194 96 Y HN 0.855 nan 8.280 nan 0.000 0.462 97 G N 0.515 109.145 108.800 -0.283 0.000 2.548 97 G HA2 -0.076 3.884 3.960 0.000 0.000 0.208 97 G HA3 -0.076 3.884 3.960 0.000 0.000 0.208 97 G C -1.631 173.283 174.900 0.024 0.000 1.308 97 G CA -0.873 44.255 45.100 0.047 0.000 0.924 97 G HN 0.537 nan 8.290 nan 0.000 0.540 98 V N 1.081 121.016 119.914 0.035 0.000 2.498 98 V HA 0.520 4.640 4.120 0.000 0.000 0.279 98 V C 1.411 177.426 176.094 -0.131 0.000 1.048 98 V CA 0.659 62.934 62.300 -0.041 0.000 0.967 98 V CB 1.250 33.043 31.823 -0.049 0.000 0.988 98 V HN 1.491 nan 8.190 nan 0.000 0.473 99 T N 0.439 114.844 114.554 -0.249 0.000 3.389 99 T HA 0.387 4.737 4.350 0.000 0.000 0.238 99 T C 0.213 174.332 174.700 -0.968 0.000 1.178 99 T CA -0.301 61.441 62.100 -0.597 0.000 1.117 99 T CB -0.208 68.438 68.868 -0.370 0.000 1.177 99 T HN 0.456 nan 8.240 nan 0.000 0.653 100 S N 0.135 115.429 115.700 -0.676 0.000 2.599 100 S HA 0.940 5.410 4.470 0.000 0.000 0.294 100 S C 0.588 175.078 174.600 -0.184 0.000 1.094 100 S CA 0.067 58.010 58.200 -0.429 0.000 0.931 100 S CB 1.687 64.770 63.200 -0.196 0.000 1.093 100 S HN 1.191 nan 8.310 nan 0.000 0.488 101 G N 1.218 110.015 108.800 -0.005 0.000 2.443 101 G HA2 -0.033 3.927 3.960 0.000 0.000 0.209 101 G HA3 -0.033 3.927 3.960 0.000 0.000 0.209 101 G C -0.351 174.711 174.900 0.271 0.000 1.176 101 G CA -0.222 44.965 45.100 0.146 0.000 1.074 101 G HN 1.314 nan 8.290 nan 0.000 0.577 102 T N 0.680 115.398 114.554 0.273 0.000 2.824 102 T HA 0.776 5.126 4.350 0.000 0.000 0.280 102 T C -2.429 172.359 174.700 0.146 0.000 0.995 102 T CA -0.911 61.311 62.100 0.204 0.000 1.009 102 T CB 2.756 71.699 68.868 0.126 0.000 0.955 102 T HN 0.638 nan 8.240 nan 0.000 0.452 103 P HA 0.575 nan 4.420 nan 0.000 0.278 103 P C -1.099 176.157 177.300 -0.072 0.000 1.266 103 P CA -0.549 62.319 63.100 -0.386 0.000 0.807 103 P CB 0.628 32.045 31.700 -0.472 0.000 1.094 104 F N -1.341 118.465 119.950 -0.241 0.000 2.665 104 F HA 0.618 5.145 4.527 0.000 0.000 0.308 104 F C -1.916 173.812 175.800 -0.120 0.000 1.112 104 F CA -0.990 56.933 58.000 -0.129 0.000 0.972 104 F CB 1.530 40.486 39.000 -0.074 0.000 1.295 104 F HN 0.380 nan 8.300 nan 0.000 0.440 105 N N 2.868 121.652 118.700 0.140 0.000 2.431 105 N HA 0.484 5.224 4.740 0.000 0.000 0.275 105 N C -2.622 172.971 175.510 0.138 0.000 1.091 105 N CA -0.540 52.536 53.050 0.044 0.000 0.922 105 N CB 2.192 40.626 38.487 -0.089 0.000 1.666 105 N HN 0.974 nan 8.380 nan 0.000 0.484 106 L N 2.121 123.441 121.223 0.160 0.000 2.366 106 L HA 0.625 4.965 4.340 0.000 0.000 0.266 106 L C -2.842 174.090 176.870 0.103 0.000 1.010 106 L CA -1.439 53.476 54.840 0.126 0.000 0.879 106 L CB 1.284 43.429 42.059 0.143 0.000 1.228 106 L HN 0.437 nan 8.230 nan 0.000 0.439 107 P HA 0.408 nan 4.420 nan 0.000 0.290 107 P C -0.888 176.458 177.300 0.077 0.000 1.276 107 P CA -0.314 62.828 63.100 0.070 0.000 0.808 107 P CB 1.097 32.825 31.700 0.046 0.000 0.966 108 I N -0.597 120.031 120.570 0.096 0.000 2.362 108 I HA 0.438 4.608 4.170 0.000 0.000 0.289 108 I C 0.600 176.773 176.117 0.094 0.000 0.994 108 I CA -0.472 60.886 61.300 0.096 0.000 1.158 108 I CB 2.333 40.407 38.000 0.124 0.000 1.315 108 I HN 0.320 nan 8.210 nan 0.000 0.451 109 E N 5.173 125.416 120.200 0.072 0.000 2.190 109 E HA 0.041 4.391 4.350 0.000 0.000 0.191 109 E C 0.119 176.763 176.600 0.072 0.000 0.978 109 E CA 0.209 56.649 56.400 0.066 0.000 0.839 109 E CB 0.451 30.179 29.700 0.046 0.000 0.787 109 E HN 0.843 nan 8.360 nan 0.000 0.473 110 N N -0.678 118.061 118.700 0.065 0.000 2.572 110 N HA 0.333 5.073 4.740 0.000 0.000 0.287 110 N C -1.119 174.421 175.510 0.050 0.000 1.136 110 N CA 0.214 53.297 53.050 0.055 0.000 0.900 110 N CB 1.604 40.113 38.487 0.036 0.000 1.484 110 N HN 0.215 nan 8.380 nan 0.000 0.526 111 G N 1.385 110.217 108.800 0.053 0.000 2.361 111 G HA2 0.278 4.239 3.960 0.000 0.000 0.305 111 G HA3 0.278 4.239 3.960 0.000 0.000 0.305 111 G C -2.618 172.325 174.900 0.072 0.000 1.367 111 G CA -0.788 44.342 45.100 0.050 0.000 0.951 111 G HN 0.369 nan 8.290 nan 0.000 0.615 112 L N -0.097 121.172 121.223 0.076 0.000 2.422 112 L HA 0.665 5.005 4.340 0.000 0.000 0.264 112 L C 0.179 177.126 176.870 0.128 0.000 0.984 112 L CA -0.814 54.093 54.840 0.111 0.000 0.819 112 L CB 1.901 44.007 42.059 0.077 0.000 1.330 112 L HN 0.640 nan 8.230 nan 0.000 0.410 113 I N 2.597 123.267 120.570 0.166 0.000 2.416 113 I HA 0.168 4.338 4.170 0.000 0.000 0.288 113 I C 0.680 176.889 176.117 0.152 0.000 1.051 113 I CA 0.096 61.474 61.300 0.130 0.000 1.375 113 I CB 1.216 39.305 38.000 0.148 0.000 1.407 113 I HN 0.301 nan 8.210 nan 0.000 0.516 114 V N 5.278 125.270 119.914 0.129 0.000 3.502 114 V HA 0.437 4.557 4.120 0.000 0.000 0.288 114 V C 0.507 176.705 176.094 0.173 0.000 1.461 114 V CA 0.438 62.839 62.300 0.167 0.000 1.029 114 V CB 0.790 32.680 31.823 0.113 0.000 0.843 114 V HN 0.933 nan 8.190 nan 0.000 0.438 115 G N -0.828 108.060 108.800 0.145 0.000 2.547 115 G HA2 0.547 4.507 3.960 0.000 0.000 0.291 115 G HA3 0.547 4.507 3.960 0.000 0.000 0.291 115 G C -1.990 173.061 174.900 0.252 0.000 1.471 115 G CA -0.431 44.803 45.100 0.224 0.000 0.798 115 G HN -0.095 nan 8.290 nan 0.000 0.504 116 F N 0.261 120.614 119.950 0.671 0.000 2.588 116 F HA 0.790 5.317 4.527 0.000 0.000 0.314 116 F C 0.295 176.385 175.800 0.483 0.000 1.069 116 F CA -0.654 57.721 58.000 0.624 0.000 0.931 116 F CB 3.076 42.528 39.000 0.754 0.000 1.260 116 F HN 0.675 nan 8.300 nan 0.000 0.465 117 K N 0.992 121.602 120.400 0.349 0.000 2.556 117 K HA 0.931 5.251 4.320 0.000 0.000 0.274 117 K C -0.950 175.329 176.600 -0.535 0.000 0.966 117 K CA -0.811 55.358 56.287 -0.196 0.000 0.865 117 K CB 2.531 35.026 32.500 -0.009 0.000 1.444 117 K HN 0.896 nan 8.250 nan 0.000 0.433 118 G N 0.166 108.275 108.800 -1.150 0.000 2.452 118 G HA2 0.349 4.309 3.960 0.000 0.000 0.224 118 G HA3 0.349 4.309 3.960 0.000 0.000 0.224 118 G C -1.673 172.638 174.900 -0.981 0.000 1.208 118 G CA -0.081 44.562 45.100 -0.761 0.000 0.946 118 G HN 0.770 nan 8.290 nan 0.000 0.481 119 S N -1.090 114.168 115.700 -0.736 0.000 2.537 119 S HA 0.756 5.226 4.470 0.000 0.000 0.270 119 S C -1.606 172.880 174.600 -0.190 0.000 1.142 119 S CA -0.660 57.261 58.200 -0.464 0.000 0.870 119 S CB 1.183 63.796 63.200 -0.979 0.000 1.112 119 S HN 0.845 nan 8.310 nan 0.000 0.466 120 I N 3.160 123.658 120.570 -0.120 0.000 2.569 120 I HA 0.552 4.722 4.170 0.000 0.000 0.290 120 I C 0.722 176.528 176.117 -0.519 0.000 1.088 120 I CA -0.805 60.358 61.300 -0.229 0.000 1.047 120 I CB 2.058 39.947 38.000 -0.184 0.000 1.237 120 I HN 0.804 nan 8.210 nan 0.000 0.421 121 G N 3.168 111.556 108.800 -0.685 0.000 2.665 121 G HA2 0.098 4.058 3.960 0.000 0.000 0.204 121 G HA3 0.098 4.058 3.960 0.000 0.000 0.204 121 G C 0.317 174.605 174.900 -1.021 0.000 1.883 121 G CA 0.421 44.698 45.100 -1.372 0.000 0.734 121 G HN 0.422 nan 8.290 nan 0.000 0.811 122 Y N -0.384 119.375 120.300 -0.901 0.000 2.314 122 Y HA 0.289 4.839 4.550 0.000 0.000 0.294 122 Y C 0.813 176.065 175.900 -1.081 0.000 1.119 122 Y CA -0.531 56.946 58.100 -1.038 0.000 1.179 122 Y CB 0.145 37.554 38.460 -1.750 0.000 1.025 122 Y HN 0.168 nan 8.280 nan 0.000 0.541 123 W N -1.424 119.918 121.300 0.072 0.000 3.017 123 W HA 0.378 5.038 4.660 0.000 0.000 0.341 123 W C -0.963 175.511 176.519 -0.076 0.000 1.180 123 W CA -1.694 55.665 57.345 0.025 0.000 1.097 123 W CB 0.647 30.186 29.460 0.132 0.000 1.468 123 W HN -0.455 nan 8.180 nan 0.000 0.584 124 L N 2.978 124.295 121.223 0.158 0.000 2.485 124 L HA 0.102 4.442 4.340 0.000 0.000 0.279 124 L C 0.996 177.920 176.870 0.091 0.000 1.124 124 L CA 0.721 55.587 54.840 0.045 0.000 0.888 124 L CB -0.319 41.743 42.059 0.006 0.000 1.217 124 L HN 0.250 nan 8.230 nan 0.000 0.464 125 D N 4.505 124.899 120.400 -0.009 0.000 2.097 125 D HA -0.077 4.563 4.640 0.000 0.000 0.197 125 D C -0.213 176.200 176.300 0.189 0.000 0.984 125 D CA 1.895 55.934 54.000 0.065 0.000 0.826 125 D CB 0.049 40.834 40.800 -0.025 0.000 0.973 125 D HN 0.631 nan 8.370 nan 0.000 0.460 126 Y N -1.552 118.818 120.300 0.117 0.000 2.750 126 Y HA 0.486 5.036 4.550 0.000 0.000 0.335 126 Y C -1.499 174.514 175.900 0.188 0.000 1.252 126 Y CA -2.116 56.057 58.100 0.122 0.000 1.064 126 Y CB 0.626 39.090 38.460 0.005 0.000 1.321 126 Y HN -0.121 nan 8.280 nan 0.000 0.451 127 F N -1.173 118.855 119.950 0.130 0.000 2.744 127 F HA 0.874 5.401 4.527 0.000 0.000 0.311 127 F C -1.805 173.988 175.800 -0.011 0.000 1.144 127 F CA -1.187 56.815 58.000 0.002 0.000 0.938 127 F CB 1.381 40.350 39.000 -0.052 0.000 1.292 127 F HN 0.637 nan 8.300 nan 0.000 0.444 128 S N 2.082 117.657 115.700 -0.208 0.000 2.595 128 S HA 0.868 5.338 4.470 0.000 0.000 0.281 128 S C -1.104 173.405 174.600 -0.152 0.000 1.117 128 S CA -0.958 57.035 58.200 -0.345 0.000 0.873 128 S CB 2.095 65.119 63.200 -0.294 0.000 1.108 128 S HN 0.707 nan 8.310 nan 0.000 0.477 129 M N 1.454 120.930 119.600 -0.206 0.000 2.530 129 M HA 0.520 5.000 4.480 0.000 0.000 0.307 129 M C -1.742 174.455 176.300 -0.171 0.000 1.161 129 M CA -0.532 54.689 55.300 -0.130 0.000 0.903 129 M CB 1.445 33.988 32.600 -0.094 0.000 1.711 129 M HN 0.575 nan 8.290 nan 0.000 0.451 130 Y N 1.678 121.918 120.300 -0.100 0.000 2.308 130 Y HA 0.563 5.113 4.550 0.000 0.000 0.329 130 Y C -0.605 175.269 175.900 -0.044 0.000 1.111 130 Y CA -0.517 57.549 58.100 -0.057 0.000 1.179 130 Y CB 0.774 39.213 38.460 -0.035 0.000 1.201 130 Y HN 0.391 nan 8.280 nan 0.000 0.483 131 L N 1.956 123.243 121.223 0.107 0.000 2.333 131 L HA 0.717 5.057 4.340 0.000 0.000 0.269 131 L C -0.113 176.801 176.870 0.074 0.000 1.010 131 L CA -0.465 54.420 54.840 0.075 0.000 0.818 131 L CB 2.006 44.089 42.059 0.039 0.000 1.306 131 L HN 0.659 nan 8.230 nan 0.000 0.430 132 S N 0.452 116.190 115.700 0.063 0.000 2.643 132 S HA 0.765 5.235 4.470 0.000 0.000 0.270 132 S C -1.510 173.111 174.600 0.034 0.000 1.166 132 S CA -0.363 57.864 58.200 0.045 0.000 0.815 132 S CB 1.024 64.251 63.200 0.044 0.000 1.139 132 S HN 0.369 nan 8.310 nan 0.000 0.472 133 L N 0.000 121.235 121.223 0.020 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.845 54.840 0.009 0.000 0.813 133 L CB 0.000 42.062 42.059 0.005 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502