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 1uzh_1_F DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFAEHSNP DATA SEQUENCE EEFYWTMWKL PMFGCRDPMQ VLREIVACTK AFPDAYVRLV AFDNQKQVQI DATA SEQUENCE MGFLVQRPKT ARDFQPANKR SV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 M N 2.959 122.600 119.600 0.068 0.000 2.423 2 M HA 0.590 5.071 4.480 0.001 0.000 0.335 2 M C -0.479 175.888 176.300 0.112 0.000 1.177 2 M CA -0.785 54.564 55.300 0.082 0.000 1.038 2 M CB 1.775 34.433 32.600 0.096 0.000 1.641 2 M HN 0.387 nan 8.290 nan 0.000 0.455 3 V N 2.388 122.362 119.914 0.100 0.000 2.370 3 V HA 0.232 4.353 4.120 0.001 0.000 0.279 3 V C -0.334 175.859 176.094 0.165 0.000 1.029 3 V CA -0.854 61.521 62.300 0.124 0.000 0.870 3 V CB 1.434 33.301 31.823 0.074 0.000 0.984 3 V HN 0.800 nan 8.190 nan 0.000 0.451 4 W N 4.576 125.891 121.300 0.024 0.000 2.469 4 W HA 0.099 4.759 4.660 0.000 0.000 0.321 4 W C 0.561 177.094 176.519 0.023 0.000 1.415 4 W CA 0.143 57.506 57.345 0.031 0.000 1.308 4 W CB 1.025 30.511 29.460 0.042 0.000 1.368 4 W HN 0.601 nan 8.180 nan 0.000 0.546 5 T N 8.102 122.466 114.554 -0.315 0.000 2.870 5 T HA 0.098 4.448 4.350 0.001 0.000 0.300 5 T C -0.985 173.634 174.700 -0.135 0.000 0.989 5 T CA -1.231 60.754 62.100 -0.192 0.000 1.139 5 T CB 1.261 70.003 68.868 -0.209 0.000 0.920 5 T HN 0.383 nan 8.240 nan 0.000 0.537 6 P HA 0.133 nan 4.420 nan 0.000 0.245 6 P C -0.066 177.226 177.300 -0.012 0.000 1.206 6 P CA 0.075 63.186 63.100 0.019 0.000 0.781 6 P CB 0.190 31.914 31.700 0.040 0.000 0.994 7 V N 2.376 122.263 119.914 -0.045 0.000 2.406 7 V HA 0.173 4.293 4.120 0.001 0.000 0.272 7 V C 0.470 176.533 176.094 -0.052 0.000 1.043 7 V CA -0.580 61.695 62.300 -0.041 0.000 0.915 7 V CB -0.190 31.607 31.823 -0.044 0.000 0.988 7 V HN 0.143 nan 8.190 nan 0.000 0.466 8 N N 4.295 122.980 118.700 -0.025 0.000 2.686 8 N HA -0.239 4.501 4.740 0.001 0.000 0.261 8 N C 0.294 175.797 175.510 -0.012 0.000 1.001 8 N CA 1.058 54.101 53.050 -0.012 0.000 0.764 8 N CB -0.999 37.465 38.487 -0.038 0.000 0.898 8 N HN 0.934 nan 8.380 nan 0.000 0.544 9 N N -0.231 118.464 118.700 -0.007 0.000 2.497 9 N HA 0.018 4.758 4.740 0.001 0.000 0.284 9 N C -0.642 174.875 175.510 0.012 0.000 1.459 9 N CA -0.448 52.585 53.050 -0.027 0.000 0.899 9 N CB 0.361 38.768 38.487 -0.133 0.000 1.316 9 N HN 0.035 nan 8.380 nan 0.000 0.500 10 K N 0.863 121.291 120.400 0.047 0.000 2.355 10 K HA 0.168 4.488 4.320 0.001 0.000 0.270 10 K C 0.183 176.632 176.600 -0.253 0.000 1.003 10 K CA 0.219 56.440 56.287 -0.111 0.000 0.957 10 K CB 0.974 33.397 32.500 -0.128 0.000 0.939 10 K HN 0.226 nan 8.250 nan 0.000 0.482 11 M N 1.417 120.723 119.600 -0.491 0.000 2.761 11 M HA 0.404 4.885 4.480 0.001 0.000 0.305 11 M C -0.332 175.490 176.300 -0.796 0.000 1.235 11 M CA -0.591 54.468 55.300 -0.402 0.000 0.850 11 M CB 0.965 33.511 32.600 -0.090 0.000 1.744 11 M HN 0.434 nan 8.290 nan 0.000 0.480 12 F N 0.049 120.028 119.950 0.048 0.000 2.556 12 F HA 0.275 4.803 4.527 0.001 0.000 0.384 12 F C 0.500 176.313 175.800 0.022 0.000 1.493 12 F CA -0.314 57.704 58.000 0.029 0.000 1.119 12 F CB 0.451 39.478 39.000 0.045 0.000 1.280 12 F HN 0.499 nan 8.300 nan 0.000 0.525 13 E N -0.870 119.392 120.200 0.103 0.000 3.395 13 E HA -0.217 4.134 4.350 0.001 0.000 0.254 13 E C -0.047 176.588 176.600 0.058 0.000 1.446 13 E CA 1.023 57.452 56.400 0.047 0.000 2.083 13 E CB -1.050 28.629 29.700 -0.035 0.000 2.051 13 E HN 0.212 nan 8.360 nan 0.000 0.502 14 T N 1.064 115.575 114.554 -0.072 0.000 2.866 14 T HA 0.194 4.544 4.350 0.001 0.000 0.293 14 T C 0.963 175.547 174.700 -0.194 0.000 1.005 14 T CA 1.368 63.303 62.100 -0.275 0.000 1.162 14 T CB -0.611 67.945 68.868 -0.520 0.000 0.968 14 T HN 0.449 nan 8.240 nan 0.000 0.530 15 F N 0.368 120.380 119.950 0.103 0.000 2.544 15 F HA -0.308 4.219 4.527 0.000 0.000 0.389 15 F C 2.025 177.901 175.800 0.127 0.000 0.588 15 F CA 0.336 58.379 58.000 0.071 0.000 1.461 15 F CB -2.124 36.849 39.000 -0.046 0.000 1.995 15 F HN 0.558 nan 8.300 nan 0.000 0.282 16 S N -0.889 115.009 115.700 0.331 0.000 2.442 16 S HA -0.168 4.302 4.470 0.001 0.000 0.236 16 S C 1.028 175.733 174.600 0.174 0.000 1.007 16 S CA 1.383 59.732 58.200 0.249 0.000 0.965 16 S CB -0.285 63.052 63.200 0.228 0.000 0.773 16 S HN 0.500 nan 8.310 nan 0.000 0.504 17 Y N 0.972 121.374 120.300 0.170 0.000 2.466 17 Y HA 0.376 4.926 4.550 0.001 0.000 0.272 17 Y C 0.699 176.689 175.900 0.150 0.000 1.169 17 Y CA -0.214 57.990 58.100 0.174 0.000 1.285 17 Y CB -0.183 38.363 38.460 0.143 0.000 1.078 17 Y HN 0.139 nan 8.280 nan 0.000 0.523 18 L N 0.329 121.699 121.223 0.245 0.000 2.400 18 L HA 0.412 4.753 4.340 0.001 0.000 0.264 18 L C -1.986 174.939 176.870 0.091 0.000 1.061 18 L CA -2.307 52.619 54.840 0.143 0.000 0.799 18 L CB 0.472 42.585 42.059 0.090 0.000 1.240 18 L HN -0.144 nan 8.230 nan 0.000 0.461 19 P HA 0.122 nan 4.420 nan 0.000 0.268 19 P C -2.491 174.819 177.300 0.017 0.000 1.208 19 P CA -0.807 62.313 63.100 0.033 0.000 0.777 19 P CB -0.458 31.248 31.700 0.011 0.000 0.875 20 P HA 0.025 nan 4.420 nan 0.000 0.265 20 P C -0.363 176.927 177.300 -0.016 0.000 1.187 20 P CA 0.367 63.476 63.100 0.015 0.000 0.766 20 P CB 0.204 31.920 31.700 0.027 0.000 0.820 21 L N 2.479 123.685 121.223 -0.029 0.000 2.410 21 L HA 0.136 4.476 4.340 0.001 0.000 0.273 21 L C 1.430 178.278 176.870 -0.037 0.000 1.144 21 L CA -0.246 54.549 54.840 -0.075 0.000 0.863 21 L CB -0.141 41.848 42.059 -0.118 0.000 1.140 21 L HN 0.469 nan 8.230 nan 0.000 0.463 22 T N -1.947 112.576 114.554 -0.050 0.000 2.828 22 T HA 0.063 4.413 4.350 0.001 0.000 0.290 22 T C 0.828 175.517 174.700 -0.018 0.000 1.019 22 T CA -0.793 61.290 62.100 -0.029 0.000 1.031 22 T CB 1.102 69.950 68.868 -0.034 0.000 1.001 22 T HN 0.504 nan 8.240 nan 0.000 0.531 23 D N 0.080 120.477 120.400 -0.005 0.000 2.133 23 D HA -0.134 4.507 4.640 0.001 0.000 0.195 23 D C 1.851 178.153 176.300 0.002 0.000 0.997 23 D CA 1.605 55.609 54.000 0.006 0.000 0.840 23 D CB -0.260 40.543 40.800 0.005 0.000 0.947 23 D HN 0.879 nan 8.370 nan 0.000 0.452 24 E N 0.219 120.412 120.200 -0.012 0.000 2.077 24 E HA -0.213 4.138 4.350 0.001 0.000 0.193 24 E C 1.991 178.571 176.600 -0.033 0.000 0.989 24 E CA 0.933 57.323 56.400 -0.017 0.000 0.800 24 E CB 0.090 29.776 29.700 -0.023 0.000 0.746 24 E HN 0.325 nan 8.360 nan 0.000 0.452 25 Q N 0.069 119.832 119.800 -0.061 0.000 2.079 25 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 25 Q C 2.309 178.244 176.000 -0.108 0.000 0.974 25 Q CA 1.415 57.147 55.803 -0.119 0.000 0.840 25 Q CB -0.032 28.602 28.738 -0.173 0.000 0.898 25 Q HN 0.387 nan 8.270 nan 0.000 0.430 26 I N 0.488 121.038 120.570 -0.034 0.000 2.179 26 I HA -0.297 3.874 4.170 0.001 0.000 0.242 26 I C 2.411 178.598 176.117 0.116 0.000 1.088 26 I CA 1.003 62.355 61.300 0.087 0.000 1.357 26 I CB -0.430 37.664 38.000 0.158 0.000 1.051 26 I HN 0.172 nan 8.210 nan 0.000 0.409 27 A N 0.749 123.609 122.820 0.066 0.000 1.940 27 A HA -0.219 4.102 4.320 0.001 0.000 0.219 27 A C 2.526 180.150 177.584 0.067 0.000 1.176 27 A CA 2.045 54.120 52.037 0.065 0.000 0.631 27 A CB -0.856 18.166 19.000 0.037 0.000 0.814 27 A HN 0.459 nan 8.150 nan 0.000 0.446 28 A N -1.278 121.561 122.820 0.032 0.000 1.930 28 A HA -0.153 4.168 4.320 0.001 0.000 0.217 28 A C 2.107 179.739 177.584 0.080 0.000 1.175 28 A CA 1.579 53.631 52.037 0.026 0.000 0.627 28 A CB -0.421 18.556 19.000 -0.037 0.000 0.815 28 A HN 0.496 nan 8.150 nan 0.000 0.443 29 Q N -0.162 119.692 119.800 0.090 0.000 2.084 29 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 29 Q C 2.316 178.510 176.000 0.324 0.000 0.978 29 Q CA 1.620 57.559 55.803 0.228 0.000 0.844 29 Q CB -0.866 28.037 28.738 0.275 0.000 0.898 29 Q HN 0.494 nan 8.270 nan 0.000 0.426 30 V N 1.909 121.974 119.914 0.253 0.000 2.407 30 V HA -0.228 3.892 4.120 0.001 0.000 0.248 30 V C 1.736 177.924 176.094 0.157 0.000 1.055 30 V CA 1.902 64.321 62.300 0.197 0.000 1.049 30 V CB -0.570 31.338 31.823 0.142 0.000 0.662 30 V HN 0.231 nan 8.190 nan 0.000 0.455 31 D N -0.915 119.569 120.400 0.140 0.000 2.123 31 D HA -0.205 4.436 4.640 0.001 0.000 0.196 31 D C 1.970 178.353 176.300 0.137 0.000 0.992 31 D CA 1.433 55.499 54.000 0.109 0.000 0.833 31 D CB -0.320 40.534 40.800 0.091 0.000 0.954 31 D HN 0.503 nan 8.370 nan 0.000 0.455 32 Y N 1.376 121.707 120.300 0.051 0.000 2.128 32 Y HA -0.186 4.364 4.550 0.001 0.000 0.284 32 Y C 2.307 178.211 175.900 0.007 0.000 1.154 32 Y CA 0.968 59.094 58.100 0.043 0.000 1.149 32 Y CB -0.540 38.001 38.460 0.134 0.000 0.976 32 Y HN -0.063 nan 8.280 nan 0.000 0.505 33 I N -1.412 119.261 120.570 0.171 0.000 2.127 33 I HA -0.364 3.807 4.170 0.001 0.000 0.241 33 I C 2.264 178.336 176.117 -0.075 0.000 1.075 33 I CA 1.557 62.947 61.300 0.150 0.000 1.334 33 I CB -0.704 37.438 38.000 0.237 0.000 1.040 33 I HN 0.022 nan 8.210 nan 0.000 0.405 34 V N 0.936 120.830 119.914 -0.034 0.000 2.343 34 V HA -0.289 3.832 4.120 0.001 0.000 0.247 34 V C 2.680 178.677 176.094 -0.161 0.000 1.051 34 V CA 1.977 64.239 62.300 -0.064 0.000 1.036 34 V CB -1.014 30.805 31.823 -0.008 0.000 0.654 34 V HN 0.517 nan 8.190 nan 0.000 0.451 35 A N 0.005 122.709 122.820 -0.194 0.000 1.972 35 A HA -0.200 4.120 4.320 0.001 0.000 0.219 35 A C 1.957 179.297 177.584 -0.407 0.000 1.169 35 A CA 1.846 53.744 52.037 -0.233 0.000 0.635 35 A CB -0.509 18.390 19.000 -0.168 0.000 0.810 35 A HN 0.628 nan 8.150 nan 0.000 0.446 36 N N -1.092 117.181 118.700 -0.712 0.000 2.336 36 N HA 0.106 4.846 4.740 0.001 0.000 0.189 36 N C 1.046 176.037 175.510 -0.864 0.000 1.113 36 N CA 0.855 53.265 53.050 -1.067 0.000 0.858 36 N CB 0.379 37.527 38.487 -2.232 0.000 0.970 36 N HN 0.597 nan 8.380 nan 0.000 0.471 37 G N 0.807 109.314 108.800 -0.488 0.000 2.160 37 G HA2 -0.209 3.751 3.960 0.001 0.000 0.251 37 G HA3 -0.209 3.751 3.960 0.001 0.000 0.251 37 G C -0.163 174.710 174.900 -0.046 0.000 1.008 37 G CA -0.142 44.832 45.100 -0.210 0.000 0.724 37 G HN 0.210 nan 8.290 nan 0.000 0.514 38 W N -0.474 120.823 121.300 -0.004 0.000 2.129 38 W HA 0.640 5.301 4.660 0.001 0.000 0.349 38 W C 0.876 177.417 176.519 0.037 0.000 1.279 38 W CA -1.528 55.829 57.345 0.021 0.000 1.306 38 W CB 0.122 29.577 29.460 -0.009 0.000 1.140 38 W HN 0.067 nan 8.180 nan 0.000 0.613 39 I N 4.090 124.851 120.570 0.317 0.000 2.301 39 I HA 0.130 4.300 4.170 0.001 0.000 0.292 39 I C -1.950 174.208 176.117 0.068 0.000 1.046 39 I CA -1.861 59.550 61.300 0.184 0.000 1.282 39 I CB 0.495 38.636 38.000 0.234 0.000 1.409 39 I HN -0.186 nan 8.210 nan 0.000 0.484 40 P HA 0.166 nan 4.420 nan 0.000 0.275 40 P C -0.811 176.451 177.300 -0.065 0.000 1.228 40 P CA -0.401 62.680 63.100 -0.031 0.000 0.786 40 P CB 1.025 32.736 31.700 0.018 0.000 0.927 41 C N 3.729 122.962 119.300 -0.112 0.000 3.082 41 C HA 0.578 5.038 4.460 0.001 0.000 0.324 41 C C -1.368 173.624 174.990 0.003 0.000 1.210 41 C CA -0.554 58.453 59.018 -0.019 0.000 1.366 41 C CB 0.295 28.066 27.740 0.053 0.000 1.756 41 C HN 0.457 nan 8.230 nan 0.000 0.485 42 L N 4.027 125.337 121.223 0.145 0.000 2.325 42 L HA 0.689 5.030 4.340 0.001 0.000 0.278 42 L C -0.148 176.906 176.870 0.306 0.000 1.023 42 L CA -0.107 54.839 54.840 0.177 0.000 0.811 42 L CB 1.605 43.769 42.059 0.176 0.000 1.249 42 L HN 0.681 nan 8.230 nan 0.000 0.431 43 E N 2.467 122.848 120.200 0.301 0.000 2.367 43 E HA 0.628 4.978 4.350 0.001 0.000 0.273 43 E C -1.565 175.367 176.600 0.553 0.000 0.903 43 E CA -0.672 55.968 56.400 0.399 0.000 0.764 43 E CB 2.961 32.853 29.700 0.321 0.000 1.252 43 E HN 0.382 nan 8.360 nan 0.000 0.446 44 F N -0.633 119.475 119.950 0.263 0.000 2.645 44 F HA 0.914 5.441 4.527 0.000 0.000 0.310 44 F C -1.463 174.129 175.800 -0.347 0.000 1.102 44 F CA -0.986 56.997 58.000 -0.027 0.000 0.952 44 F CB 1.475 40.376 39.000 -0.164 0.000 1.326 44 F HN 0.543 nan 8.300 nan 0.000 0.456 45 A N 1.388 123.844 122.820 -0.608 0.000 2.604 45 A HA 0.480 4.801 4.320 0.001 0.000 0.295 45 A C 0.081 177.417 177.584 -0.415 0.000 1.067 45 A CA -0.634 50.942 52.037 -0.768 0.000 0.683 45 A CB 1.560 19.637 19.000 -1.538 0.000 1.281 45 A HN 0.956 nan 8.150 nan 0.000 0.407 46 E N -0.141 119.844 120.200 -0.358 0.000 2.077 46 E HA -0.108 4.243 4.350 0.001 0.000 0.193 46 E C -0.202 176.146 176.600 -0.420 0.000 0.989 46 E CA 1.489 57.636 56.400 -0.422 0.000 0.800 46 E CB -0.054 29.279 29.700 -0.613 0.000 0.746 46 E HN 0.766 nan 8.360 nan 0.000 0.452 47 H N -1.926 117.140 119.070 -0.007 0.000 2.797 47 H HA 0.338 4.895 4.556 0.001 0.000 0.372 47 H C -1.086 174.113 175.328 -0.215 0.000 1.168 47 H CA -0.730 55.348 56.048 0.050 0.000 1.163 47 H CB 2.033 31.823 29.762 0.046 0.000 1.778 47 H HN -0.173 nan 8.280 nan 0.000 0.551 48 S N 1.993 117.599 115.700 -0.156 0.000 2.640 48 S HA 0.362 4.832 4.470 0.001 0.000 0.320 48 S C -1.250 173.391 174.600 0.069 0.000 1.097 48 S CA -0.810 57.333 58.200 -0.095 0.000 1.092 48 S CB -0.130 62.843 63.200 -0.378 0.000 0.988 48 S HN 0.592 nan 8.310 nan 0.000 0.470 49 N N 5.354 124.114 118.700 0.099 0.000 2.314 49 N HA 0.383 5.123 4.740 0.001 0.000 0.294 49 N C -1.957 173.534 175.510 -0.031 0.000 1.029 49 N CA -1.526 51.540 53.050 0.027 0.000 0.845 49 N CB 2.098 40.596 38.487 0.018 0.000 1.321 49 N HN 0.365 nan 8.380 nan 0.000 0.481 50 P HA -0.126 nan 4.420 nan 0.000 0.218 50 P C 0.420 177.564 177.300 -0.261 0.000 1.148 50 P CA 1.398 64.403 63.100 -0.158 0.000 0.822 50 P CB 0.572 32.192 31.700 -0.133 0.000 0.784 51 E N -0.329 119.745 120.200 -0.210 0.000 2.338 51 E HA -0.061 4.290 4.350 0.001 0.000 0.197 51 E C 0.841 177.223 176.600 -0.363 0.000 1.007 51 E CA 0.619 56.859 56.400 -0.267 0.000 0.849 51 E CB -0.374 29.262 29.700 -0.106 0.000 0.774 51 E HN 0.360 nan 8.360 nan 0.000 0.506 52 E N 0.038 120.097 120.200 -0.235 0.000 2.046 52 E HA 0.076 4.426 4.350 0.001 0.000 0.279 52 E C -0.063 176.442 176.600 -0.159 0.000 0.989 52 E CA -0.224 56.129 56.400 -0.079 0.000 0.798 52 E CB 0.417 30.175 29.700 0.098 0.000 1.086 52 E HN 0.153 nan 8.360 nan 0.000 0.399 53 F N 1.947 121.845 119.950 -0.087 0.000 2.084 53 F HA -0.134 4.393 4.527 0.001 0.000 0.296 53 F C 0.859 176.469 175.800 -0.317 0.000 1.111 53 F CA 0.973 58.798 58.000 -0.291 0.000 1.224 53 F CB -0.225 38.471 39.000 -0.507 0.000 0.991 53 F HN 0.425 nan 8.300 nan 0.000 0.471 54 Y N -1.035 119.421 120.300 0.260 0.000 2.308 54 Y HA 0.222 4.772 4.550 0.001 0.000 0.329 54 Y C -0.100 176.000 175.900 0.334 0.000 1.111 54 Y CA -1.558 56.660 58.100 0.196 0.000 1.179 54 Y CB 0.267 38.813 38.460 0.143 0.000 1.201 54 Y HN -0.107 nan 8.280 nan 0.000 0.483 55 W N 0.380 121.759 121.300 0.132 0.000 2.630 55 W HA 0.482 5.143 4.660 0.000 0.000 0.365 55 W C -0.321 176.134 176.519 -0.107 0.000 1.270 55 W CA -1.476 55.855 57.345 -0.024 0.000 1.291 55 W CB 0.457 29.883 29.460 -0.057 0.000 1.440 55 W HN 0.200 nan 8.180 nan 0.000 0.652 56 T N 2.384 116.843 114.554 -0.159 0.000 2.856 56 T HA 0.278 4.628 4.350 0.001 0.000 0.292 56 T C 0.117 174.661 174.700 -0.259 0.000 0.980 56 T CA -0.503 61.363 62.100 -0.390 0.000 1.091 56 T CB 0.454 68.773 68.868 -0.915 0.000 0.936 56 T HN 0.196 nan 8.240 nan 0.000 0.503 57 M N 4.224 123.813 119.600 -0.019 0.000 2.200 57 M HA 0.177 4.657 4.480 0.001 0.000 0.355 57 M C -0.370 176.135 176.300 0.342 0.000 1.283 57 M CA -0.464 54.934 55.300 0.164 0.000 1.124 57 M CB 0.493 33.168 32.600 0.125 0.000 1.625 57 M HN 0.696 nan 8.290 nan 0.000 0.463 58 W N 8.731 130.217 121.300 0.310 0.000 2.437 58 W HA 0.163 4.823 4.660 0.001 0.000 0.312 58 W C -0.049 176.585 176.519 0.191 0.000 1.242 58 W CA -0.147 57.402 57.345 0.340 0.000 1.340 58 W CB 0.432 30.061 29.460 0.282 0.000 1.327 58 W HN 0.894 nan 8.180 nan 0.000 0.476 59 K N 1.933 122.112 120.400 -0.368 0.000 1.699 59 K HA -0.308 4.013 4.320 0.001 0.000 0.127 59 K C -0.303 176.261 176.600 -0.059 0.000 1.157 59 K CA 1.501 57.607 56.287 -0.301 0.000 0.341 59 K CB -1.348 30.902 32.500 -0.418 0.000 0.645 59 K HN 0.537 nan 8.250 nan 0.000 0.848 60 L N 0.999 122.212 121.223 -0.017 0.000 2.327 60 L HA 0.475 4.815 4.340 0.001 0.000 0.258 60 L C -2.458 174.393 176.870 -0.032 0.000 1.024 60 L CA -2.289 52.568 54.840 0.027 0.000 0.825 60 L CB 1.970 44.076 42.059 0.078 0.000 1.386 60 L HN 0.314 nan 8.230 nan 0.000 0.417 61 P HA 0.119 nan 4.420 nan 0.000 0.266 61 P C -0.664 176.289 177.300 -0.579 0.000 1.195 61 P CA 0.162 63.040 63.100 -0.370 0.000 0.768 61 P CB 0.353 31.671 31.700 -0.637 0.000 0.838 62 M N 2.729 122.147 119.600 -0.304 0.000 3.422 62 M HA 0.213 4.693 4.480 0.001 0.000 0.248 62 M C -0.500 175.748 176.300 -0.088 0.000 1.433 62 M CA -0.212 55.010 55.300 -0.130 0.000 1.592 62 M CB -0.821 31.774 32.600 -0.008 0.000 1.078 62 M HN 0.184 nan 8.290 nan 0.000 0.578 63 F N 0.908 120.919 119.950 0.101 0.000 2.578 63 F HA 0.277 4.805 4.527 0.001 0.000 0.376 63 F C 1.618 177.460 175.800 0.070 0.000 1.085 63 F CA 1.000 59.053 58.000 0.088 0.000 1.260 63 F CB 0.040 39.081 39.000 0.069 0.000 1.095 63 F HN 0.777 nan 8.300 nan 0.000 0.573 64 G N 1.069 110.018 108.800 0.248 0.000 2.184 64 G HA2 -0.342 3.618 3.960 0.001 0.000 0.264 64 G HA3 -0.342 3.618 3.960 0.001 0.000 0.264 64 G C 0.276 175.239 174.900 0.105 0.000 0.975 64 G CA -0.130 45.061 45.100 0.151 0.000 0.642 64 G HN 0.947 nan 8.290 nan 0.000 0.536 65 C N 1.489 120.848 119.300 0.099 0.000 2.627 65 C HA 0.664 5.124 4.460 0.001 0.000 0.404 65 C C 1.590 176.614 174.990 0.056 0.000 1.340 65 C CA -0.065 58.995 59.018 0.070 0.000 1.758 65 C CB -0.361 27.416 27.740 0.062 0.000 2.501 65 C HN 0.468 nan 8.230 nan 0.000 0.588 66 R N 2.626 123.152 120.500 0.043 0.000 2.596 66 R HA 0.188 4.528 4.340 0.001 0.000 0.369 66 R C -0.756 175.559 176.300 0.025 0.000 1.042 66 R CA -0.152 55.965 56.100 0.027 0.000 1.120 66 R CB 0.218 30.529 30.300 0.019 0.000 1.353 66 R HN 0.712 nan 8.270 nan 0.000 0.564 67 D N 1.187 121.608 120.400 0.034 0.000 2.454 67 D HA 0.178 4.819 4.640 0.001 0.000 0.247 67 D C -1.605 174.719 176.300 0.039 0.000 1.129 67 D CA -2.370 51.651 54.000 0.034 0.000 0.877 67 D CB 1.904 42.725 40.800 0.035 0.000 1.082 67 D HN -0.132 nan 8.370 nan 0.000 0.537 68 P HA -0.168 nan 4.420 nan 0.000 0.218 68 P C 1.626 178.953 177.300 0.045 0.000 1.148 68 P CA 0.807 63.935 63.100 0.047 0.000 0.822 68 P CB 0.251 31.979 31.700 0.046 0.000 0.784 69 M N -0.395 119.228 119.600 0.038 0.000 2.159 69 M HA -0.132 4.348 4.480 0.001 0.000 0.263 69 M C 2.335 178.659 176.300 0.040 0.000 1.063 69 M CA 1.468 56.789 55.300 0.035 0.000 1.110 69 M CB -1.767 30.851 32.600 0.029 0.000 1.374 69 M HN 0.092 nan 8.290 nan 0.000 0.411 70 Q N -0.161 119.665 119.800 0.044 0.000 2.084 70 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 70 Q C 2.095 178.131 176.000 0.060 0.000 0.978 70 Q CA 1.464 57.299 55.803 0.053 0.000 0.844 70 Q CB 0.151 28.922 28.738 0.054 0.000 0.898 70 Q HN 0.345 nan 8.270 nan 0.000 0.426 71 V N 1.020 120.968 119.914 0.056 0.000 2.295 71 V HA -0.287 3.833 4.120 0.001 0.000 0.246 71 V C 2.271 178.393 176.094 0.045 0.000 1.049 71 V CA 1.531 63.865 62.300 0.056 0.000 1.024 71 V CB -0.543 31.313 31.823 0.056 0.000 0.648 71 V HN 0.370 nan 8.190 nan 0.000 0.447 72 L N -0.672 120.576 121.223 0.042 0.000 2.083 72 L HA -0.160 4.180 4.340 0.001 0.000 0.209 72 L C 2.789 179.670 176.870 0.019 0.000 1.083 72 L CA 1.564 56.422 54.840 0.031 0.000 0.752 72 L CB -0.571 41.508 42.059 0.034 0.000 0.899 72 L HN 0.224 nan 8.230 nan 0.000 0.433 73 R N -0.389 120.130 120.500 0.031 0.000 2.092 73 R HA -0.124 4.217 4.340 0.001 0.000 0.231 73 R C 2.204 178.527 176.300 0.038 0.000 1.119 73 R CA 0.899 57.019 56.100 0.032 0.000 0.970 73 R CB -0.126 30.201 30.300 0.045 0.000 0.864 73 R HN 0.308 nan 8.270 nan 0.000 0.440 74 E N 0.772 121.011 120.200 0.064 0.000 2.106 74 E HA -0.135 4.215 4.350 0.001 0.000 0.192 74 E C 2.020 178.567 176.600 -0.088 0.000 0.984 74 E CA 0.874 57.332 56.400 0.096 0.000 0.806 74 E CB -0.127 29.693 29.700 0.200 0.000 0.750 74 E HN 0.369 nan 8.360 nan 0.000 0.458 75 I N 0.474 120.995 120.570 -0.081 0.000 2.163 75 I HA -0.280 3.890 4.170 0.001 0.000 0.243 75 I C 2.397 178.407 176.117 -0.178 0.000 1.085 75 I CA 0.886 62.102 61.300 -0.141 0.000 1.347 75 I CB -0.386 37.575 38.000 -0.064 0.000 1.044 75 I HN -0.058 nan 8.210 nan 0.000 0.408 76 V N 1.035 120.884 119.914 -0.107 0.000 2.287 76 V HA -0.339 3.781 4.120 0.001 0.000 0.248 76 V C 2.705 178.710 176.094 -0.148 0.000 1.053 76 V CA 2.170 64.410 62.300 -0.101 0.000 1.027 76 V CB -1.121 30.674 31.823 -0.047 0.000 0.646 76 V HN 0.528 nan 8.190 nan 0.000 0.447 77 A N -1.134 121.610 122.820 -0.126 0.000 1.902 77 A HA -0.281 4.039 4.320 0.001 0.000 0.217 77 A C 2.427 179.741 177.584 -0.450 0.000 1.181 77 A CA 2.059 54.036 52.037 -0.100 0.000 0.623 77 A CB -1.165 17.927 19.000 0.154 0.000 0.818 77 A HN 0.629 nan 8.150 nan 0.000 0.443 78 C N -0.034 118.690 119.300 -0.960 0.000 2.436 78 C HA -0.115 4.345 4.460 0.001 0.000 0.277 78 C C 3.221 177.758 174.990 -0.754 0.000 1.241 78 C CA 2.376 60.386 59.018 -1.680 0.000 1.721 78 C CB -1.432 25.314 27.740 -1.656 0.000 2.043 78 C HN 0.741 nan 8.230 nan 0.000 0.472 79 T N -1.094 113.190 114.554 -0.451 0.000 2.867 79 T HA -0.194 4.156 4.350 0.001 0.000 0.268 79 T C 1.915 176.486 174.700 -0.215 0.000 1.057 79 T CA 1.782 63.727 62.100 -0.258 0.000 1.136 79 T CB -0.551 68.212 68.868 -0.176 0.000 0.874 79 T HN 0.739 nan 8.240 nan 0.000 0.466 80 K N 1.445 121.711 120.400 -0.223 0.000 2.057 80 K HA 0.068 4.388 4.320 0.001 0.000 0.206 80 K C 2.609 179.079 176.600 -0.218 0.000 1.050 80 K CA 1.156 57.340 56.287 -0.173 0.000 0.935 80 K CB -0.569 31.857 32.500 -0.124 0.000 0.715 80 K HN 0.409 nan 8.250 nan 0.000 0.439 81 A N 0.238 122.885 122.820 -0.289 0.000 1.969 81 A HA -0.023 4.297 4.320 0.001 0.000 0.218 81 A C 0.524 177.632 177.584 -0.795 0.000 1.169 81 A CA 0.876 52.636 52.037 -0.461 0.000 0.635 81 A CB -0.093 18.718 19.000 -0.314 0.000 0.810 81 A HN 0.293 nan 8.150 nan 0.000 0.445 82 F N -0.592 119.192 119.950 -0.277 0.000 2.531 82 F HA 0.316 4.843 4.527 0.000 0.000 0.333 82 F C -1.833 173.841 175.800 -0.209 0.000 1.292 82 F CA -1.749 56.102 58.000 -0.250 0.000 1.184 82 F CB 1.645 40.416 39.000 -0.382 0.000 1.426 82 F HN 0.065 nan 8.300 nan 0.000 0.559 83 P HA -0.049 nan 4.420 nan 0.000 0.233 83 P C 0.342 177.600 177.300 -0.070 0.000 1.167 83 P CA 1.117 64.169 63.100 -0.080 0.000 0.770 83 P CB 0.470 32.118 31.700 -0.088 0.000 0.837 84 D N -0.671 119.701 120.400 -0.047 0.000 2.369 84 D HA 0.202 4.842 4.640 0.001 0.000 0.211 84 D C 0.856 177.077 176.300 -0.133 0.000 1.077 84 D CA 0.021 53.974 54.000 -0.078 0.000 0.842 84 D CB 0.553 41.324 40.800 -0.047 0.000 0.947 84 D HN 0.110 nan 8.370 nan 0.000 0.509 85 A N 0.198 122.961 122.820 -0.096 0.000 2.279 85 A HA 0.433 4.753 4.320 0.001 0.000 0.303 85 A C -0.648 176.799 177.584 -0.229 0.000 1.108 85 A CA -0.445 51.517 52.037 -0.125 0.000 0.830 85 A CB 0.367 19.369 19.000 0.004 0.000 1.106 85 A HN -0.009 nan 8.150 nan 0.000 0.493 86 Y N 0.328 120.491 120.300 -0.227 0.000 2.442 86 Y HA 0.378 4.928 4.550 0.000 0.000 0.330 86 Y C 0.300 176.130 175.900 -0.116 0.000 1.129 86 Y CA 0.606 58.572 58.100 -0.224 0.000 1.365 86 Y CB 0.782 39.000 38.460 -0.403 0.000 1.233 86 Y HN 0.296 nan 8.280 nan 0.000 0.529 87 V N 4.923 124.953 119.914 0.193 0.000 2.638 87 V HA 0.558 4.679 4.120 0.001 0.000 0.306 87 V C -0.658 175.590 176.094 0.257 0.000 1.052 87 V CA -1.169 61.267 62.300 0.227 0.000 0.885 87 V CB 1.938 33.788 31.823 0.045 0.000 0.999 87 V HN 0.781 nan 8.190 nan 0.000 0.424 88 R N 3.739 124.411 120.500 0.287 0.000 2.740 88 R HA 0.853 5.194 4.340 0.001 0.000 0.282 88 R C -1.495 174.743 176.300 -0.104 0.000 0.969 88 R CA -0.894 55.237 56.100 0.052 0.000 0.918 88 R CB 2.187 32.477 30.300 -0.017 0.000 1.175 88 R HN 0.518 nan 8.270 nan 0.000 0.464 89 L N 3.384 124.395 121.223 -0.353 0.000 2.275 89 L HA 0.507 4.847 4.340 0.001 0.000 0.288 89 L C -0.521 176.078 176.870 -0.452 0.000 1.046 89 L CA -0.364 54.233 54.840 -0.404 0.000 0.805 89 L CB 1.660 43.388 42.059 -0.553 0.000 1.193 89 L HN 0.681 nan 8.230 nan 0.000 0.426 90 V N 2.246 121.957 119.914 -0.338 0.000 3.126 90 V HA 1.073 5.193 4.120 0.001 0.000 0.314 90 V C -0.646 175.186 176.094 -0.437 0.000 1.138 90 V CA -0.223 61.835 62.300 -0.403 0.000 1.034 90 V CB 1.441 32.974 31.823 -0.484 0.000 1.075 90 V HN 1.163 nan 8.190 nan 0.000 0.442 91 A N 1.130 123.643 122.820 -0.510 0.000 2.486 91 A HA 0.917 5.238 4.320 0.001 0.000 0.300 91 A C -1.525 175.726 177.584 -0.556 0.000 1.048 91 A CA -0.430 51.356 52.037 -0.419 0.000 0.696 91 A CB 1.492 20.465 19.000 -0.046 0.000 1.278 91 A HN 0.847 nan 8.150 nan 0.000 0.405 92 F N 0.925 120.852 119.950 -0.039 0.000 2.492 92 F HA 0.537 5.065 4.527 0.000 0.000 0.327 92 F C 0.164 175.940 175.800 -0.041 0.000 1.079 92 F CA -0.713 57.250 58.000 -0.062 0.000 0.967 92 F CB 1.895 40.899 39.000 0.006 0.000 1.169 92 F HN 0.539 nan 8.300 nan 0.000 0.472 93 D N 1.853 122.314 120.400 0.102 0.000 2.414 93 D HA 0.099 4.740 4.640 0.001 0.000 0.232 93 D C 0.483 176.871 176.300 0.145 0.000 1.070 93 D CA -0.383 53.679 54.000 0.103 0.000 0.839 93 D CB 0.725 41.479 40.800 -0.077 0.000 1.079 93 D HN 0.591 nan 8.370 nan 0.000 0.521 94 N N 3.369 122.178 118.700 0.182 0.000 2.515 94 N HA -0.135 4.605 4.740 0.001 0.000 0.185 94 N C 0.770 176.332 175.510 0.087 0.000 1.109 94 N CA 0.536 53.663 53.050 0.127 0.000 0.903 94 N CB 0.257 38.830 38.487 0.143 0.000 0.969 94 N HN 0.357 nan 8.380 nan 0.000 0.450 95 Q N 1.053 120.912 119.800 0.098 0.000 2.089 95 Q HA 0.115 4.456 4.340 0.001 0.000 0.195 95 Q C 1.331 177.363 176.000 0.053 0.000 0.963 95 Q CA 1.146 56.993 55.803 0.074 0.000 0.834 95 Q CB -0.090 28.702 28.738 0.089 0.000 0.906 95 Q HN 0.416 nan 8.270 nan 0.000 0.452 96 K N 0.716 121.148 120.400 0.054 0.000 2.459 96 K HA 0.011 4.331 4.320 0.001 0.000 0.193 96 K C 0.035 176.648 176.600 0.020 0.000 1.030 96 K CA -0.061 56.244 56.287 0.030 0.000 1.026 96 K CB 0.202 32.715 32.500 0.021 0.000 0.809 96 K HN 0.155 nan 8.250 nan 0.000 0.504 97 Q N 0.820 120.638 119.800 0.030 0.000 2.439 97 Q HA -0.208 4.132 4.340 0.001 0.000 0.361 97 Q C -1.572 174.436 176.000 0.013 0.000 1.408 97 Q CA 0.203 56.016 55.803 0.017 0.000 1.052 97 Q CB -0.922 27.814 28.738 -0.002 0.000 1.233 97 Q HN 0.112 nan 8.270 nan 0.000 0.347 98 V N 1.189 121.126 119.914 0.038 0.000 3.147 98 V HA 0.318 4.438 4.120 0.001 0.000 0.299 98 V C -1.056 175.108 176.094 0.118 0.000 1.302 98 V CA -0.557 61.772 62.300 0.049 0.000 1.015 98 V CB 2.195 34.017 31.823 -0.001 0.000 1.086 98 V HN 0.510 nan 8.190 nan 0.000 0.437 99 Q N 2.696 122.598 119.800 0.170 0.000 2.313 99 Q HA 0.285 4.625 4.340 0.001 0.000 0.266 99 Q C 0.058 175.970 176.000 -0.147 0.000 0.989 99 Q CA 0.463 56.313 55.803 0.079 0.000 0.890 99 Q CB 1.115 29.884 28.738 0.052 0.000 1.200 99 Q HN 0.773 nan 8.270 nan 0.000 0.396 100 I N 3.992 124.367 120.570 -0.326 0.000 4.181 100 I HA 0.165 4.335 4.170 0.001 0.000 0.331 100 I C -0.304 175.563 176.117 -0.418 0.000 1.312 100 I CA 0.072 61.077 61.300 -0.492 0.000 1.146 100 I CB 0.679 38.083 38.000 -0.992 0.000 1.074 100 I HN 0.795 nan 8.210 nan 0.000 0.402 101 M N -1.172 118.244 119.600 -0.306 0.000 2.721 101 M HA 0.794 5.274 4.480 0.001 0.000 0.271 101 M C -0.958 175.257 176.300 -0.143 0.000 1.259 101 M CA -0.444 54.778 55.300 -0.129 0.000 0.835 101 M CB 1.972 34.606 32.600 0.057 0.000 1.689 101 M HN -0.182 nan 8.290 nan 0.000 0.470 102 G N 1.495 110.265 108.800 -0.049 0.000 2.433 102 G HA2 0.562 4.523 3.960 0.001 0.000 0.306 102 G HA3 0.562 4.523 3.960 0.001 0.000 0.306 102 G C -1.933 172.975 174.900 0.014 0.000 1.627 102 G CA -0.548 44.469 45.100 -0.138 0.000 0.893 102 G HN 1.636 nan 8.290 nan 0.000 0.648 103 F N 0.078 120.007 119.950 -0.036 0.000 2.719 103 F HA 0.767 5.295 4.527 0.001 0.000 0.309 103 F C -1.432 174.408 175.800 0.066 0.000 1.138 103 F CA -1.656 56.362 58.000 0.030 0.000 0.943 103 F CB 0.941 40.050 39.000 0.183 0.000 1.304 103 F HN 0.484 nan 8.300 nan 0.000 0.445 104 L N 2.386 123.774 121.223 0.275 0.000 2.453 104 L HA 0.359 4.699 4.340 0.001 0.000 0.272 104 L C 0.908 177.924 176.870 0.243 0.000 1.182 104 L CA 0.178 55.136 54.840 0.198 0.000 0.858 104 L CB 1.495 43.647 42.059 0.154 0.000 1.120 104 L HN 0.785 nan 8.230 nan 0.000 0.474 105 V N 0.278 120.262 119.914 0.118 0.000 3.604 105 V HA 0.373 4.494 4.120 0.001 0.000 0.277 105 V C 0.220 176.336 176.094 0.036 0.000 1.399 105 V CA -0.121 62.243 62.300 0.107 0.000 1.034 105 V CB -0.074 31.782 31.823 0.054 0.000 0.824 105 V HN 0.803 nan 8.190 nan 0.000 0.439 106 Q N 0.618 120.425 119.800 0.010 0.000 2.391 106 Q HA 0.622 4.962 4.340 0.001 0.000 0.279 106 Q C -1.503 174.421 176.000 -0.126 0.000 1.028 106 Q CA -0.701 55.066 55.803 -0.059 0.000 0.836 106 Q CB 2.834 31.528 28.738 -0.074 0.000 1.414 106 Q HN 0.552 nan 8.270 nan 0.000 0.397 107 R N 2.000 122.357 120.500 -0.238 0.000 2.854 107 R HA 0.598 4.939 4.340 0.001 0.000 0.271 107 R C -2.594 173.442 176.300 -0.439 0.000 0.994 107 R CA -2.097 53.703 56.100 -0.499 0.000 0.945 107 R CB 1.435 31.452 30.300 -0.471 0.000 1.194 107 R HN 0.419 nan 8.270 nan 0.000 0.476 108 P HA -0.003 nan 4.420 nan 0.000 0.266 108 P C -0.091 177.125 177.300 -0.139 0.000 1.195 108 P CA -0.096 62.808 63.100 -0.327 0.000 0.768 108 P CB 0.636 32.133 31.700 -0.338 0.000 0.838 109 K N 1.036 121.387 120.400 -0.082 0.000 2.228 109 K HA -0.038 4.282 4.320 0.001 0.000 0.202 109 K C 1.488 178.079 176.600 -0.014 0.000 1.051 109 K CA 1.522 57.792 56.287 -0.027 0.000 0.960 109 K CB -0.922 31.559 32.500 -0.031 0.000 0.743 109 K HN 0.568 nan 8.250 nan 0.000 0.458 110 T N -0.368 114.173 114.554 -0.022 0.000 3.113 110 T HA 0.134 4.485 4.350 0.001 0.000 0.263 110 T C 0.956 175.664 174.700 0.014 0.000 1.143 110 T CA 0.103 62.199 62.100 -0.006 0.000 1.090 110 T CB -0.130 68.739 68.868 0.000 0.000 0.922 110 T HN 0.101 nan 8.240 nan 0.000 0.521 111 A N 2.863 125.706 122.820 0.038 0.000 2.451 111 A HA 0.484 4.804 4.320 0.001 0.000 0.266 111 A C 1.194 178.777 177.584 -0.002 0.000 1.119 111 A CA -0.841 51.261 52.037 0.107 0.000 0.786 111 A CB 0.146 19.292 19.000 0.243 0.000 1.061 111 A HN 0.554 nan 8.150 nan 0.000 0.503 112 R N 2.415 122.894 120.500 -0.035 0.000 2.629 112 R HA 0.095 4.436 4.340 0.001 0.000 0.408 112 R C -0.917 175.310 176.300 -0.121 0.000 1.057 112 R CA 0.236 56.233 56.100 -0.173 0.000 1.119 112 R CB 0.074 30.302 30.300 -0.119 0.000 1.403 112 R HN 0.662 nan 8.270 nan 0.000 0.576 113 D N 0.837 121.259 120.400 0.036 0.000 2.328 113 D HA 0.006 4.646 4.640 0.001 0.000 0.221 113 D C 0.306 176.737 176.300 0.218 0.000 1.072 113 D CA -0.264 53.817 54.000 0.134 0.000 0.850 113 D CB -0.216 40.718 40.800 0.224 0.000 0.922 113 D HN 0.332 nan 8.370 nan 0.000 0.516 114 F N -1.066 118.958 119.950 0.123 0.000 2.593 114 F HA 0.701 5.228 4.527 0.001 0.000 0.320 114 F C -0.534 175.284 175.800 0.029 0.000 1.060 114 F CA -1.310 56.754 58.000 0.106 0.000 0.940 114 F CB 1.185 40.338 39.000 0.256 0.000 1.268 114 F HN -0.387 nan 8.300 nan 0.000 0.475 115 Q N 2.449 122.320 119.800 0.118 0.000 2.274 115 Q HA 0.450 4.790 4.340 0.001 0.000 0.260 115 Q C -2.535 173.533 176.000 0.114 0.000 0.974 115 Q CA -2.108 53.683 55.803 -0.021 0.000 0.876 115 Q CB 1.715 30.390 28.738 -0.106 0.000 1.297 115 Q HN 0.471 nan 8.270 nan 0.000 0.446 116 P HA -0.002 nan 4.420 nan 0.000 0.268 116 P C 0.079 177.395 177.300 0.026 0.000 1.208 116 P CA 0.187 63.330 63.100 0.071 0.000 0.777 116 P CB 0.618 32.329 31.700 0.019 0.000 0.875 117 A N 3.615 126.462 122.820 0.045 0.000 1.927 117 A HA -0.270 4.050 4.320 0.001 0.000 0.220 117 A C 1.689 179.276 177.584 0.005 0.000 1.185 117 A CA 2.342 54.399 52.037 0.033 0.000 0.639 117 A CB -1.364 17.671 19.000 0.058 0.000 0.820 117 A HN 0.760 nan 8.150 nan 0.000 0.451 118 N N -1.516 117.184 118.700 0.001 0.000 2.461 118 N HA -0.026 4.714 4.740 0.001 0.000 0.188 118 N C 0.681 176.167 175.510 -0.040 0.000 1.134 118 N CA 0.657 53.703 53.050 -0.007 0.000 0.878 118 N CB 0.011 38.500 38.487 0.003 0.000 0.972 118 N HN 0.314 nan 8.380 nan 0.000 0.456 119 K N 0.352 120.708 120.400 -0.072 0.000 2.373 119 K HA 0.247 4.568 4.320 0.001 0.000 0.202 119 K C 1.087 177.568 176.600 -0.198 0.000 1.025 119 K CA -0.149 56.074 56.287 -0.107 0.000 1.115 119 K CB 0.637 33.081 32.500 -0.093 0.000 0.858 119 K HN 0.233 nan 8.250 nan 0.000 0.525 120 R N 0.755 121.089 120.500 -0.277 0.000 2.193 120 R HA 0.001 4.342 4.340 0.001 0.000 0.213 120 R C 0.657 176.540 176.300 -0.696 0.000 1.055 120 R CA 0.607 56.339 56.100 -0.614 0.000 0.995 120 R CB 0.243 30.054 30.300 -0.815 0.000 0.893 120 R HN 0.046 nan 8.270 nan 0.000 0.459 121 S N -0.586 114.933 115.700 -0.302 0.000 2.570 121 S HA 0.608 5.078 4.470 0.001 0.000 0.286 121 S C -0.244 174.323 174.600 -0.055 0.000 1.099 121 S CA -0.998 57.134 58.200 -0.113 0.000 0.913 121 S CB 2.221 65.480 63.200 0.097 0.000 1.085 121 S HN -0.010 nan 8.310 nan 0.000 0.480 122 V N 0.000 119.901 119.914 -0.022 0.000 2.409 122 V HA 0.000 4.120 4.120 0.001 0.000 0.244 122 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 122 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556