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 1jyo_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQAHQDIIAN IGEKLGLPLT FDDNNQCLLL LDSDIFTSIE AKDDIWLLNG DATA SEQUENCE MIIPLSPVCG DSIWRQIMVI NGELAANNEG TLAYIDAAET LLLIHAITDL DATA SEQUENCE TNTYHIISQL ESFVNQQEAL KNILQEYAKV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.962 176.870 0.153 0.000 1.165 1 L CA 0.000 54.929 54.840 0.148 0.000 0.813 1 L CB 0.000 42.094 42.059 0.059 0.000 0.961 2 Q N 1.460 121.318 119.800 0.097 0.000 2.096 2 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 2 Q C 1.877 177.936 176.000 0.099 0.000 0.982 2 Q CA 2.735 58.592 55.803 0.090 0.000 0.850 2 Q CB -0.216 28.554 28.738 0.053 0.000 0.901 2 Q HN 0.588 nan 8.270 nan 0.000 0.422 3 A N -0.168 122.685 122.820 0.055 0.000 1.902 3 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 3 A C 2.004 179.634 177.584 0.076 0.000 1.181 3 A CA 1.601 53.643 52.037 0.009 0.000 0.623 3 A CB -0.941 18.005 19.000 -0.091 0.000 0.818 3 A HN 0.566 nan 8.150 nan 0.000 0.443 4 H N -0.302 118.874 119.070 0.176 0.000 2.353 4 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 4 H C 2.236 177.854 175.328 0.485 0.000 1.090 4 H CA 1.728 57.985 56.048 0.349 0.000 1.327 4 H CB -0.106 29.741 29.762 0.142 0.000 1.383 4 H HN 0.523 nan 8.280 nan 0.000 0.508 5 Q N 0.557 120.627 119.800 0.450 0.000 2.124 5 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 5 Q C 1.757 177.892 176.000 0.225 0.000 0.977 5 Q CA 0.941 56.951 55.803 0.344 0.000 0.850 5 Q CB -0.116 28.753 28.738 0.219 0.000 0.901 5 Q HN 0.553 nan 8.270 nan 0.000 0.429 6 D N 0.484 120.992 120.400 0.179 0.000 2.117 6 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 6 D C 2.093 178.471 176.300 0.130 0.000 0.982 6 D CA 0.717 54.785 54.000 0.115 0.000 0.828 6 D CB -0.140 40.703 40.800 0.071 0.000 0.967 6 D HN 0.251 nan 8.370 nan 0.000 0.464 7 I N 0.900 121.590 120.570 0.200 0.000 2.142 7 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 7 I C 2.600 178.897 176.117 0.299 0.000 1.078 7 I CA 0.725 62.150 61.300 0.208 0.000 1.343 7 I CB -0.128 38.003 38.000 0.219 0.000 1.046 7 I HN -0.065 nan 8.210 nan 0.000 0.405 8 I N 0.641 121.478 120.570 0.444 0.000 2.454 8 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 8 I C 2.588 178.726 176.117 0.035 0.000 1.156 8 I CA 1.168 62.593 61.300 0.209 0.000 1.433 8 I CB -0.026 37.786 38.000 -0.313 0.000 1.082 8 I HN 0.197 nan 8.210 nan 0.000 0.432 9 A N 0.646 123.496 122.820 0.050 0.000 1.898 9 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 9 A C 2.000 179.587 177.584 0.005 0.000 1.181 9 A CA 1.654 53.697 52.037 0.009 0.000 0.620 9 A CB -0.652 18.363 19.000 0.025 0.000 0.819 9 A HN 0.463 nan 8.150 nan 0.000 0.442 10 N N 0.291 119.003 118.700 0.021 0.000 2.104 10 N HA -0.114 4.626 4.740 -0.000 0.000 0.190 10 N C 1.667 177.149 175.510 -0.047 0.000 1.024 10 N CA 1.533 54.574 53.050 -0.016 0.000 0.853 10 N CB -0.426 38.049 38.487 -0.020 0.000 1.008 10 N HN 0.567 nan 8.380 nan 0.000 0.424 11 I N 0.611 121.173 120.570 -0.014 0.000 2.226 11 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 11 I C 2.423 178.514 176.117 -0.044 0.000 1.100 11 I CA 1.209 62.491 61.300 -0.031 0.000 1.374 11 I CB -0.675 37.359 38.000 0.057 0.000 1.057 11 I HN 0.147 nan 8.210 nan 0.000 0.413 12 G N 0.509 109.285 108.800 -0.039 0.000 2.440 12 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 12 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 12 G C 1.478 176.357 174.900 -0.034 0.000 1.154 12 G CA 0.729 45.802 45.100 -0.044 0.000 0.767 12 G HN 0.437 nan 8.290 nan 0.000 0.552 13 E N 0.343 120.523 120.200 -0.033 0.000 2.085 13 E HA -0.136 4.213 4.350 -0.000 0.000 0.194 13 E C 2.560 179.146 176.600 -0.024 0.000 0.994 13 E CA 0.971 57.356 56.400 -0.025 0.000 0.801 13 E CB -0.018 29.668 29.700 -0.024 0.000 0.743 13 E HN 0.202 nan 8.360 nan 0.000 0.453 14 K N 0.534 120.900 120.400 -0.056 0.000 2.097 14 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 14 K C 2.019 178.620 176.600 0.001 0.000 1.050 14 K CA 0.889 57.145 56.287 -0.051 0.000 0.938 14 K CB -0.172 32.215 32.500 -0.188 0.000 0.718 14 K HN 0.237 nan 8.250 nan 0.000 0.442 15 L N -0.262 120.955 121.223 -0.010 0.000 2.592 15 L HA 0.154 4.494 4.340 -0.000 0.000 0.227 15 L C 0.885 177.758 176.870 0.004 0.000 1.127 15 L CA 0.321 55.165 54.840 0.005 0.000 0.884 15 L CB -0.203 41.854 42.059 -0.003 0.000 1.065 15 L HN 0.339 nan 8.230 nan 0.000 0.457 16 G N 0.821 109.621 108.800 0.000 0.000 2.147 16 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 16 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 16 G C -0.421 174.475 174.900 -0.006 0.000 1.005 16 G CA -0.073 45.028 45.100 0.001 0.000 0.713 16 G HN 0.169 nan 8.290 nan 0.000 0.515 17 L N 0.239 121.452 121.223 -0.015 0.000 2.422 17 L HA 0.610 4.950 4.340 -0.000 0.000 0.264 17 L C -2.158 174.693 176.870 -0.032 0.000 0.984 17 L CA -2.100 52.727 54.840 -0.022 0.000 0.819 17 L CB 2.409 44.452 42.059 -0.028 0.000 1.330 17 L HN -0.092 nan 8.230 nan 0.000 0.410 18 P HA 0.207 nan 4.420 nan 0.000 0.247 18 P C -0.746 176.518 177.300 -0.059 0.000 1.756 18 P CA -0.110 62.968 63.100 -0.036 0.000 1.117 18 P CB 0.024 31.709 31.700 -0.025 0.000 1.869 19 L N 2.047 123.220 121.223 -0.083 0.000 2.395 19 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 19 L C 1.081 177.848 176.870 -0.173 0.000 1.133 19 L CA 0.236 54.991 54.840 -0.142 0.000 0.812 19 L CB 0.957 42.907 42.059 -0.181 0.000 1.125 19 L HN 0.278 nan 8.230 nan 0.000 0.452 20 T N 1.114 115.524 114.554 -0.239 0.000 2.840 20 T HA 0.470 4.820 4.350 -0.000 0.000 0.317 20 T C -1.265 173.248 174.700 -0.311 0.000 1.401 20 T CA -0.537 61.429 62.100 -0.224 0.000 1.028 20 T CB 0.811 69.633 68.868 -0.077 0.000 1.317 20 T HN 0.194 nan 8.240 nan 0.000 0.495 21 F N 3.202 123.098 119.950 -0.090 0.000 2.404 21 F HA 0.360 4.887 4.527 -0.000 0.000 0.345 21 F C 1.180 176.933 175.800 -0.078 0.000 1.110 21 F CA -0.525 57.401 58.000 -0.123 0.000 1.130 21 F CB 1.062 39.975 39.000 -0.146 0.000 1.129 21 F HN 0.678 nan 8.300 nan 0.000 0.500 22 D N 0.804 121.271 120.400 0.112 0.000 2.403 22 D HA -0.004 4.635 4.640 -0.000 0.000 0.278 22 D C 0.654 176.982 176.300 0.045 0.000 1.230 22 D CA -0.217 53.816 54.000 0.054 0.000 1.062 22 D CB 0.278 41.095 40.800 0.028 0.000 1.119 22 D HN 0.380 nan 8.370 nan 0.000 0.557 23 D N -1.207 119.207 120.400 0.022 0.000 2.263 23 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 23 D C 0.506 176.803 176.300 -0.004 0.000 0.971 23 D CA 0.753 54.759 54.000 0.009 0.000 0.867 23 D CB -0.163 40.641 40.800 0.005 0.000 0.929 23 D HN 0.331 nan 8.370 nan 0.000 0.492 24 N N 1.163 119.861 118.700 -0.003 0.000 2.276 24 N HA -0.011 4.729 4.740 -0.000 0.000 0.212 24 N C -0.200 175.281 175.510 -0.048 0.000 1.127 24 N CA -0.060 52.977 53.050 -0.021 0.000 0.834 24 N CB 0.342 38.824 38.487 -0.009 0.000 1.014 24 N HN 0.052 nan 8.380 nan 0.000 0.491 25 N N 1.100 119.769 118.700 -0.052 0.000 2.747 25 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 25 N C -0.708 174.757 175.510 -0.076 0.000 1.107 25 N CA 0.937 53.894 53.050 -0.155 0.000 0.707 25 N CB -1.068 37.246 38.487 -0.289 0.000 1.054 25 N HN 0.552 nan 8.380 nan 0.000 0.555 26 Q N -0.511 119.351 119.800 0.103 0.000 2.413 26 Q HA 0.610 4.950 4.340 -0.000 0.000 0.276 26 Q C -0.688 175.372 176.000 0.101 0.000 1.099 26 Q CA -0.626 55.257 55.803 0.134 0.000 0.814 26 Q CB 2.897 31.650 28.738 0.024 0.000 1.379 26 Q HN 0.325 nan 8.270 nan 0.000 0.436 27 C N 3.343 122.613 119.300 -0.050 0.000 2.316 27 C HA 0.567 5.026 4.460 -0.000 0.000 0.324 27 C C -0.922 173.979 174.990 -0.148 0.000 1.226 27 C CA -0.459 58.432 59.018 -0.213 0.000 1.450 27 C CB -0.730 26.697 27.740 -0.521 0.000 2.123 27 C HN 0.717 nan 8.230 nan 0.000 0.454 28 L N 6.926 128.114 121.223 -0.058 0.000 2.275 28 L HA 0.618 4.958 4.340 -0.000 0.000 0.288 28 L C -0.305 176.579 176.870 0.024 0.000 1.046 28 L CA -0.250 54.605 54.840 0.025 0.000 0.805 28 L CB 0.976 43.153 42.059 0.196 0.000 1.193 28 L HN 0.528 nan 8.230 nan 0.000 0.426 29 L N 4.105 125.319 121.223 -0.014 0.000 2.354 29 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 29 L C -0.980 175.961 176.870 0.119 0.000 1.008 29 L CA -0.800 54.049 54.840 0.015 0.000 0.819 29 L CB 2.593 44.618 42.059 -0.056 0.000 1.339 29 L HN 0.367 nan 8.230 nan 0.000 0.420 30 L N 3.420 124.707 121.223 0.107 0.000 2.343 30 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 30 L C -1.258 175.654 176.870 0.070 0.000 0.996 30 L CA -0.074 54.842 54.840 0.127 0.000 0.831 30 L CB 1.298 43.420 42.059 0.105 0.000 1.232 30 L HN 0.396 nan 8.230 nan 0.000 0.413 31 L N 4.978 126.241 121.223 0.068 0.000 2.307 31 L HA 0.472 4.812 4.340 -0.000 0.000 0.284 31 L C 0.102 176.997 176.870 0.042 0.000 1.023 31 L CA -0.841 54.026 54.840 0.045 0.000 0.810 31 L CB 1.310 43.394 42.059 0.042 0.000 1.231 31 L HN 0.593 nan 8.230 nan 0.000 0.423 32 D N 1.979 122.397 120.400 0.031 0.000 2.792 32 D HA -0.207 4.433 4.640 -0.000 0.000 0.231 32 D C 0.905 177.220 176.300 0.026 0.000 1.160 32 D CA 1.362 55.376 54.000 0.025 0.000 0.697 32 D CB -0.784 40.029 40.800 0.022 0.000 1.070 32 D HN 0.931 nan 8.370 nan 0.000 0.426 33 S N -1.822 113.897 115.700 0.031 0.000 3.477 33 S HA -0.316 4.154 4.470 -0.000 0.000 0.357 33 S C 0.651 175.270 174.600 0.032 0.000 1.083 33 S CA 1.667 59.885 58.200 0.030 0.000 1.042 33 S CB -0.900 62.311 63.200 0.018 0.000 0.911 33 S HN 0.663 nan 8.310 nan 0.000 0.490 34 D N -0.403 120.024 120.400 0.044 0.000 2.215 34 D HA 0.155 4.795 4.640 -0.000 0.000 0.436 34 D C -0.283 176.056 176.300 0.066 0.000 1.007 34 D CA 0.000 54.026 54.000 0.042 0.000 0.958 34 D CB 0.333 41.148 40.800 0.026 0.000 1.469 34 D HN 0.611 nan 8.370 nan 0.000 0.496 35 I N 2.209 122.828 120.570 0.082 0.000 2.355 35 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 35 I C -0.829 175.390 176.117 0.171 0.000 0.999 35 I CA -0.995 60.367 61.300 0.103 0.000 1.163 35 I CB 1.525 39.564 38.000 0.065 0.000 1.316 35 I HN -0.120 nan 8.210 nan 0.000 0.454 36 F N 6.366 126.336 119.950 0.035 0.000 2.405 36 F HA 0.557 5.084 4.527 0.000 0.000 0.355 36 F C -0.290 175.553 175.800 0.072 0.000 1.121 36 F CA -0.216 57.807 58.000 0.039 0.000 1.112 36 F CB 1.036 40.053 39.000 0.028 0.000 1.126 36 F HN 0.314 nan 8.300 nan 0.000 0.481 37 T N 4.471 118.727 114.554 -0.497 0.000 2.921 37 T HA 0.529 4.879 4.350 -0.000 0.000 0.297 37 T C -0.900 173.447 174.700 -0.589 0.000 1.013 37 T CA -0.823 61.027 62.100 -0.417 0.000 0.990 37 T CB 1.396 70.216 68.868 -0.080 0.000 1.023 37 T HN 0.614 nan 8.240 nan 0.000 0.447 38 S N 2.446 117.827 115.700 -0.533 0.000 2.566 38 S HA 0.851 5.321 4.470 -0.000 0.000 0.298 38 S C -0.803 173.633 174.600 -0.275 0.000 1.083 38 S CA -0.920 57.047 58.200 -0.389 0.000 0.978 38 S CB 1.045 64.037 63.200 -0.346 0.000 1.073 38 S HN 0.626 nan 8.310 nan 0.000 0.491 39 I N 1.423 121.853 120.570 -0.233 0.000 2.436 39 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 39 I C -0.356 175.692 176.117 -0.116 0.000 1.010 39 I CA -0.377 60.786 61.300 -0.230 0.000 1.098 39 I CB 1.919 39.698 38.000 -0.369 0.000 1.266 39 I HN 0.827 nan 8.210 nan 0.000 0.434 40 E N 5.682 125.782 120.200 -0.167 0.000 2.191 40 E HA 0.650 5.000 4.350 -0.000 0.000 0.263 40 E C -1.040 175.295 176.600 -0.441 0.000 0.881 40 E CA -0.798 55.466 56.400 -0.226 0.000 0.757 40 E CB 1.795 31.400 29.700 -0.159 0.000 1.147 40 E HN 0.734 nan 8.360 nan 0.000 0.414 41 A N 5.139 127.411 122.820 -0.914 0.000 2.404 41 A HA 0.272 4.592 4.320 -0.000 0.000 0.273 41 A C -0.238 176.983 177.584 -0.605 0.000 1.144 41 A CA -0.117 51.288 52.037 -1.053 0.000 0.806 41 A CB 0.261 18.117 19.000 -1.906 0.000 1.080 41 A HN 0.581 nan 8.150 nan 0.000 0.509 42 K N 3.759 123.969 120.400 -0.315 0.000 2.664 42 K HA 0.332 4.652 4.320 -0.000 0.000 0.234 42 K C -0.831 175.747 176.600 -0.036 0.000 0.980 42 K CA -0.509 55.682 56.287 -0.159 0.000 0.996 42 K CB 0.357 32.798 32.500 -0.099 0.000 1.190 42 K HN 0.926 nan 8.250 nan 0.000 0.479 43 D N 1.394 121.793 120.400 -0.002 0.000 3.639 43 D HA -0.249 4.391 4.640 -0.000 0.000 0.162 43 D C 0.107 176.518 176.300 0.185 0.000 1.054 43 D CA 1.368 55.416 54.000 0.079 0.000 1.085 43 D CB -0.318 40.502 40.800 0.033 0.000 0.547 43 D HN 0.705 nan 8.370 nan 0.000 0.595 44 D N 1.277 121.738 120.400 0.103 0.000 2.403 44 D HA 0.028 4.667 4.640 -0.000 0.000 0.227 44 D C 1.065 177.426 176.300 0.101 0.000 0.995 44 D CA 0.796 54.852 54.000 0.093 0.000 0.928 44 D CB -0.185 40.632 40.800 0.027 0.000 0.887 44 D HN 0.450 nan 8.370 nan 0.000 0.529 45 I N -4.908 115.743 120.570 0.134 0.000 3.294 45 I HA 0.613 4.782 4.170 -0.000 0.000 0.311 45 I C -1.256 175.034 176.117 0.289 0.000 1.111 45 I CA -1.108 60.266 61.300 0.123 0.000 0.976 45 I CB 1.830 39.856 38.000 0.044 0.000 1.260 45 I HN -0.352 nan 8.210 nan 0.000 0.474 46 W N 2.594 123.866 121.300 -0.047 0.000 2.656 46 W HA 0.590 5.250 4.660 0.001 0.000 0.327 46 W C -1.209 175.238 176.519 -0.120 0.000 1.041 46 W CA -0.908 56.393 57.345 -0.073 0.000 1.229 46 W CB 1.792 31.252 29.460 0.001 0.000 1.397 46 W HN 0.176 nan 8.180 nan 0.000 0.479 47 L N 5.329 126.572 121.223 0.032 0.000 2.272 47 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 47 L C -0.176 176.617 176.870 -0.129 0.000 1.032 47 L CA -0.834 53.973 54.840 -0.054 0.000 0.810 47 L CB 0.674 42.699 42.059 -0.057 0.000 1.205 47 L HN 0.243 nan 8.230 nan 0.000 0.422 48 L N 4.322 125.407 121.223 -0.230 0.000 2.307 48 L HA 0.468 4.808 4.340 -0.000 0.000 0.282 48 L C -0.275 176.393 176.870 -0.337 0.000 1.051 48 L CA -0.567 53.981 54.840 -0.487 0.000 0.804 48 L CB 1.386 42.784 42.059 -1.102 0.000 1.197 48 L HN 0.530 nan 8.230 nan 0.000 0.431 49 N N 1.433 120.008 118.700 -0.208 0.000 2.296 49 N HA 0.658 5.398 4.740 -0.000 0.000 0.294 49 N C -0.555 175.052 175.510 0.163 0.000 1.033 49 N CA -0.416 52.666 53.050 0.052 0.000 0.839 49 N CB 2.420 40.901 38.487 -0.009 0.000 1.395 49 N HN 0.734 nan 8.380 nan 0.000 0.479 50 G N 0.896 109.911 108.800 0.357 0.000 2.760 50 G HA2 0.352 4.312 3.960 -0.000 0.000 0.285 50 G HA3 0.352 4.312 3.960 -0.000 0.000 0.285 50 G C -0.558 174.430 174.900 0.148 0.000 1.496 50 G CA -0.556 44.695 45.100 0.251 0.000 1.026 50 G HN 0.450 nan 8.290 nan 0.000 0.536 51 M N 3.206 122.913 119.600 0.178 0.000 2.238 51 M HA 0.253 4.733 4.480 -0.000 0.000 0.350 51 M C 0.186 176.554 176.300 0.114 0.000 1.321 51 M CA -0.092 55.319 55.300 0.185 0.000 1.097 51 M CB 0.635 33.403 32.600 0.280 0.000 1.713 51 M HN 0.488 nan 8.290 nan 0.000 0.455 52 I N 5.449 126.070 120.570 0.086 0.000 3.325 52 I HA 0.269 4.439 4.170 -0.000 0.000 0.237 52 I C 0.316 176.465 176.117 0.054 0.000 1.068 52 I CA 0.660 61.992 61.300 0.054 0.000 1.511 52 I CB 0.144 38.174 38.000 0.050 0.000 1.409 52 I HN 0.721 nan 8.210 nan 0.000 0.464 53 I N -2.836 117.772 120.570 0.064 0.000 3.004 53 I HA 0.496 4.666 4.170 -0.000 0.000 0.305 53 I C -2.991 173.162 176.117 0.060 0.000 1.312 53 I CA -2.051 59.281 61.300 0.053 0.000 0.992 53 I CB 2.375 40.403 38.000 0.046 0.000 1.282 53 I HN -0.195 nan 8.210 nan 0.000 0.449 54 P HA 0.359 nan 4.420 nan 0.000 0.280 54 P C -1.276 176.063 177.300 0.065 0.000 1.244 54 P CA -0.161 62.965 63.100 0.044 0.000 0.784 54 P CB 1.833 33.547 31.700 0.023 0.000 0.913 55 L N 2.304 123.596 121.223 0.114 0.000 2.408 55 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 55 L C -0.071 176.873 176.870 0.124 0.000 0.986 55 L CA -0.615 54.283 54.840 0.097 0.000 0.820 55 L CB 2.187 44.303 42.059 0.095 0.000 1.303 55 L HN 0.313 nan 8.230 nan 0.000 0.411 56 S N 5.361 121.058 115.700 -0.005 0.000 2.549 56 S HA 0.271 4.740 4.470 -0.000 0.000 0.286 56 S C -1.498 173.081 174.600 -0.034 0.000 1.314 56 S CA -0.574 57.627 58.200 0.002 0.000 1.062 56 S CB 0.590 63.760 63.200 -0.051 0.000 0.865 56 S HN 0.667 nan 8.310 nan 0.000 0.498 57 P HA -0.003 nan 4.420 nan 0.000 0.230 57 P C 0.544 177.949 177.300 0.175 0.000 1.158 57 P CA 0.726 63.925 63.100 0.164 0.000 0.769 57 P CB -0.249 31.605 31.700 0.258 0.000 0.807 58 V N -2.764 117.184 119.914 0.057 0.000 2.778 58 V HA 0.175 4.295 4.120 -0.000 0.000 0.356 58 V C 1.648 177.700 176.094 -0.070 0.000 1.283 58 V CA -0.506 61.834 62.300 0.065 0.000 1.247 58 V CB -1.334 30.522 31.823 0.055 0.000 1.408 58 V HN 0.137 nan 8.190 nan 0.000 0.620 59 C N -1.004 118.124 119.300 -0.287 0.000 2.449 59 C HA 0.572 5.031 4.460 -0.000 0.000 0.283 59 C C 1.457 176.246 174.990 -0.334 0.000 1.453 59 C CA 0.016 58.796 59.018 -0.397 0.000 1.779 59 C CB -1.920 25.418 27.740 -0.671 0.000 1.779 59 C HN 1.844 nan 8.230 nan 0.000 0.546 60 G N 0.233 108.915 108.800 -0.197 0.000 2.663 60 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 60 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 60 G C -0.118 174.803 174.900 0.035 0.000 1.246 60 G CA 0.032 45.104 45.100 -0.047 0.000 0.795 60 G HN 0.260 nan 8.290 nan 0.000 0.627 61 D N 0.285 120.744 120.400 0.099 0.000 2.116 61 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 61 D C 2.734 179.063 176.300 0.048 0.000 0.998 61 D CA 1.954 56.023 54.000 0.116 0.000 0.836 61 D CB -0.180 40.655 40.800 0.058 0.000 0.951 61 D HN 0.402 nan 8.370 nan 0.000 0.449 62 S N 0.632 116.312 115.700 -0.034 0.000 2.365 62 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 62 S C 2.258 176.770 174.600 -0.148 0.000 1.039 62 S CA 0.758 58.912 58.200 -0.077 0.000 1.033 62 S CB -0.224 62.915 63.200 -0.102 0.000 0.887 62 S HN 0.278 nan 8.310 nan 0.000 0.447 63 I N -0.523 119.869 120.570 -0.297 0.000 2.233 63 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 63 I C 2.238 178.235 176.117 -0.201 0.000 1.093 63 I CA 1.114 62.131 61.300 -0.471 0.000 1.380 63 I CB -0.321 37.220 38.000 -0.764 0.000 1.067 63 I HN 0.357 nan 8.210 nan 0.000 0.413 64 W N 1.004 122.208 121.300 -0.160 0.000 2.333 64 W HA -0.216 4.443 4.660 -0.000 0.000 0.316 64 W C 2.901 179.375 176.519 -0.075 0.000 1.215 64 W CA 0.807 58.084 57.345 -0.114 0.000 1.278 64 W CB -0.267 29.123 29.460 -0.116 0.000 1.154 64 W HN 0.016 nan 8.180 nan 0.000 0.486 65 R N 0.818 121.428 120.500 0.184 0.000 2.081 65 R HA -0.241 4.099 4.340 -0.000 0.000 0.235 65 R C 2.229 178.572 176.300 0.072 0.000 1.131 65 R CA 2.011 58.168 56.100 0.095 0.000 0.960 65 R CB -0.597 29.736 30.300 0.055 0.000 0.856 65 R HN 0.274 nan 8.270 nan 0.000 0.436 66 Q N 0.395 120.224 119.800 0.049 0.000 2.084 66 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 66 Q C 2.099 178.146 176.000 0.078 0.000 0.978 66 Q CA 1.861 57.696 55.803 0.053 0.000 0.844 66 Q CB -0.077 28.691 28.738 0.049 0.000 0.898 66 Q HN 0.451 nan 8.270 nan 0.000 0.426 67 I N 0.146 120.773 120.570 0.096 0.000 2.179 67 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 67 I C 2.327 178.511 176.117 0.111 0.000 1.088 67 I CA 0.843 62.215 61.300 0.120 0.000 1.357 67 I CB -0.194 37.907 38.000 0.168 0.000 1.051 67 I HN 0.353 nan 8.210 nan 0.000 0.409 68 M N -0.253 119.415 119.600 0.114 0.000 2.296 68 M HA -0.108 4.372 4.480 -0.000 0.000 0.265 68 M C 2.353 178.686 176.300 0.056 0.000 1.064 68 M CA 1.327 56.674 55.300 0.079 0.000 1.109 68 M CB -0.754 31.882 32.600 0.060 0.000 1.396 68 M HN 0.122 nan 8.290 nan 0.000 0.430 69 V N 0.110 120.057 119.914 0.054 0.000 2.453 69 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 69 V C 2.296 178.415 176.094 0.041 0.000 1.048 69 V CA 1.157 63.482 62.300 0.041 0.000 1.049 69 V CB -0.365 31.481 31.823 0.038 0.000 0.672 69 V HN 0.346 nan 8.190 nan 0.000 0.457 70 I N 0.406 121.006 120.570 0.049 0.000 2.394 70 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 70 I C 2.327 178.468 176.117 0.039 0.000 1.136 70 I CA 1.047 62.372 61.300 0.042 0.000 1.425 70 I CB -0.418 37.611 38.000 0.048 0.000 1.079 70 I HN 0.342 nan 8.210 nan 0.000 0.425 71 N N 1.195 119.925 118.700 0.049 0.000 2.205 71 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 71 N C 1.888 177.422 175.510 0.039 0.000 1.015 71 N CA 1.529 54.608 53.050 0.049 0.000 0.862 71 N CB -0.502 38.019 38.487 0.057 0.000 0.986 71 N HN 0.431 nan 8.380 nan 0.000 0.429 72 G N 0.775 109.596 108.800 0.034 0.000 2.422 72 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.218 72 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.218 72 G C 1.482 176.397 174.900 0.025 0.000 1.146 72 G CA 0.576 45.693 45.100 0.028 0.000 0.769 72 G HN 0.396 nan 8.290 nan 0.000 0.547 73 E N 0.091 120.304 120.200 0.022 0.000 2.047 73 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 73 E C 2.583 179.190 176.600 0.012 0.000 0.987 73 E CA 0.530 56.940 56.400 0.016 0.000 0.799 73 E CB -0.198 29.509 29.700 0.013 0.000 0.752 73 E HN 0.370 nan 8.360 nan 0.000 0.449 74 L N 0.766 121.997 121.223 0.013 0.000 2.017 74 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 74 L C 2.636 179.518 176.870 0.020 0.000 1.073 74 L CA 1.102 55.946 54.840 0.006 0.000 0.745 74 L CB -0.554 41.511 42.059 0.010 0.000 0.894 74 L HN 0.151 nan 8.230 nan 0.000 0.432 75 A N 0.018 122.859 122.820 0.035 0.000 1.978 75 A HA -0.170 4.149 4.320 -0.000 0.000 0.220 75 A C 2.521 180.128 177.584 0.039 0.000 1.170 75 A CA 1.664 53.728 52.037 0.045 0.000 0.636 75 A CB -0.650 18.377 19.000 0.046 0.000 0.810 75 A HN 0.426 nan 8.150 nan 0.000 0.448 76 A N -0.206 122.631 122.820 0.029 0.000 1.933 76 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 76 A C 1.674 179.273 177.584 0.026 0.000 1.175 76 A CA 1.592 53.644 52.037 0.025 0.000 0.628 76 A CB -0.319 18.693 19.000 0.019 0.000 0.814 76 A HN 0.525 nan 8.150 nan 0.000 0.444 77 N N -0.547 118.165 118.700 0.021 0.000 2.204 77 N HA 0.019 4.759 4.740 -0.000 0.000 0.219 77 N C -0.154 175.371 175.510 0.025 0.000 1.151 77 N CA 0.114 53.176 53.050 0.019 0.000 0.867 77 N CB -0.145 38.346 38.487 0.006 0.000 1.043 77 N HN 0.603 nan 8.380 nan 0.000 0.516 78 N N 1.499 120.224 118.700 0.042 0.000 2.727 78 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 78 N C 0.037 175.545 175.510 -0.002 0.000 1.048 78 N CA 0.195 53.292 53.050 0.078 0.000 0.714 78 N CB -0.089 38.474 38.487 0.126 0.000 0.959 78 N HN 0.226 nan 8.380 nan 0.000 0.544 79 E N -0.299 119.860 120.200 -0.069 0.000 2.385 79 E HA 0.127 4.477 4.350 -0.000 0.000 0.194 79 E C 1.334 177.797 176.600 -0.229 0.000 1.013 79 E CA 1.162 57.438 56.400 -0.207 0.000 0.866 79 E CB 0.478 30.104 29.700 -0.122 0.000 0.832 79 E HN 0.715 nan 8.360 nan 0.000 0.500 80 G N -0.443 108.355 108.800 -0.003 0.000 2.362 80 G HA2 0.021 3.981 3.960 -0.000 0.000 0.288 80 G HA3 0.021 3.981 3.960 -0.000 0.000 0.288 80 G C -1.071 173.910 174.900 0.134 0.000 1.305 80 G CA -0.613 44.584 45.100 0.161 0.000 0.910 80 G HN -0.052 nan 8.290 nan 0.000 0.518 81 T N 0.646 115.295 114.554 0.158 0.000 2.881 81 T HA 0.611 4.961 4.350 -0.000 0.000 0.290 81 T C -0.171 174.601 174.700 0.119 0.000 1.000 81 T CA -0.431 61.743 62.100 0.122 0.000 0.978 81 T CB 1.468 70.410 68.868 0.123 0.000 0.997 81 T HN 0.549 nan 8.240 nan 0.000 0.443 82 L N 2.920 124.206 121.223 0.105 0.000 2.276 82 L HA 0.748 5.087 4.340 -0.000 0.000 0.286 82 L C 0.313 177.272 176.870 0.149 0.000 1.061 82 L CA -0.405 54.508 54.840 0.122 0.000 0.807 82 L CB 0.842 42.971 42.059 0.116 0.000 1.177 82 L HN 0.769 nan 8.230 nan 0.000 0.429 83 A N 3.389 126.312 122.820 0.171 0.000 2.479 83 A HA 0.633 4.952 4.320 -0.000 0.000 0.296 83 A C -1.956 175.792 177.584 0.272 0.000 1.121 83 A CA -0.451 51.702 52.037 0.193 0.000 0.743 83 A CB 1.430 20.515 19.000 0.142 0.000 1.323 83 A HN 0.529 nan 8.150 nan 0.000 0.415 84 Y N 0.837 121.219 120.300 0.137 0.000 2.335 84 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 84 Y C -0.524 175.446 175.900 0.117 0.000 0.977 84 Y CA -0.877 57.324 58.100 0.167 0.000 1.114 84 Y CB 1.165 39.774 38.460 0.249 0.000 1.182 84 Y HN 0.491 nan 8.280 nan 0.000 0.463 85 I N 6.465 126.843 120.570 -0.319 0.000 2.307 85 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 85 I C 0.604 176.471 176.117 -0.417 0.000 1.054 85 I CA -0.215 60.949 61.300 -0.228 0.000 1.218 85 I CB 1.027 38.947 38.000 -0.134 0.000 1.398 85 I HN 0.709 nan 8.210 nan 0.000 0.475 86 D N 5.017 125.307 120.400 -0.183 0.000 2.106 86 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 86 D C 2.163 178.430 176.300 -0.055 0.000 0.997 86 D CA 2.105 56.075 54.000 -0.049 0.000 0.834 86 D CB 0.369 41.231 40.800 0.104 0.000 0.956 86 D HN 0.650 nan 8.370 nan 0.000 0.448 87 A N -0.170 122.625 122.820 -0.042 0.000 2.019 87 A HA 0.057 4.377 4.320 -0.000 0.000 0.219 87 A C 2.111 179.667 177.584 -0.047 0.000 1.164 87 A CA 2.067 54.089 52.037 -0.025 0.000 0.644 87 A CB -0.481 18.510 19.000 -0.016 0.000 0.805 87 A HN 0.297 nan 8.150 nan 0.000 0.449 88 A N -1.550 121.213 122.820 -0.095 0.000 2.303 88 A HA 0.360 4.680 4.320 -0.000 0.000 0.217 88 A C 0.609 178.119 177.584 -0.123 0.000 1.205 88 A CA 0.586 52.569 52.037 -0.091 0.000 0.875 88 A CB -0.229 18.723 19.000 -0.081 0.000 0.910 88 A HN 0.493 nan 8.150 nan 0.000 0.501 89 E N 0.332 120.403 120.200 -0.215 0.000 2.269 89 E HA -0.155 4.195 4.350 -0.000 0.000 0.223 89 E C -0.781 175.717 176.600 -0.171 0.000 1.244 89 E CA 0.853 57.140 56.400 -0.189 0.000 0.713 89 E CB -1.745 27.988 29.700 0.055 0.000 1.178 89 E HN 0.500 nan 8.360 nan 0.000 0.370 90 T N 0.549 114.893 114.554 -0.351 0.000 2.893 90 T HA 0.486 4.836 4.350 -0.000 0.000 0.293 90 T C -0.574 174.091 174.700 -0.059 0.000 1.027 90 T CA -0.783 61.249 62.100 -0.114 0.000 0.988 90 T CB 1.615 70.449 68.868 -0.056 0.000 1.043 90 T HN 0.152 nan 8.240 nan 0.000 0.461 91 L N 3.762 125.056 121.223 0.118 0.000 2.290 91 L HA 0.731 5.071 4.340 -0.000 0.000 0.284 91 L C -1.187 175.762 176.870 0.132 0.000 1.078 91 L CA -0.396 54.563 54.840 0.199 0.000 0.815 91 L CB 0.496 42.670 42.059 0.192 0.000 1.162 91 L HN 0.559 nan 8.230 nan 0.000 0.435 92 L N 5.066 126.372 121.223 0.139 0.000 2.381 92 L HA 0.597 4.937 4.340 -0.000 0.000 0.268 92 L C -1.342 175.608 176.870 0.134 0.000 0.997 92 L CA -0.520 54.396 54.840 0.127 0.000 0.818 92 L CB 1.954 44.083 42.059 0.117 0.000 1.310 92 L HN 0.654 nan 8.230 nan 0.000 0.416 93 L N 5.423 126.725 121.223 0.131 0.000 2.289 93 L HA 0.678 5.018 4.340 -0.000 0.000 0.285 93 L C -1.080 175.977 176.870 0.312 0.000 1.049 93 L CA 0.240 55.157 54.840 0.129 0.000 0.804 93 L CB 0.949 42.965 42.059 -0.073 0.000 1.195 93 L HN 0.531 nan 8.230 nan 0.000 0.428 94 I N 4.333 125.093 120.570 0.317 0.000 2.647 94 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 94 I C -1.389 174.978 176.117 0.417 0.000 1.078 94 I CA -0.752 60.746 61.300 0.329 0.000 1.048 94 I CB 2.003 40.110 38.000 0.179 0.000 1.239 94 I HN 0.686 nan 8.210 nan 0.000 0.421 95 H N 4.124 123.320 119.070 0.211 0.000 3.026 95 H HA 0.733 5.289 4.556 -0.001 0.000 0.352 95 H C -1.565 173.781 175.328 0.030 0.000 1.090 95 H CA -0.475 55.671 56.048 0.163 0.000 1.268 95 H CB 1.726 31.691 29.762 0.338 0.000 1.816 95 H HN 0.709 nan 8.280 nan 0.000 0.518 96 A N 5.524 128.075 122.820 -0.449 0.000 2.301 96 A HA 0.567 4.887 4.320 -0.000 0.000 0.312 96 A C -0.497 176.786 177.584 -0.502 0.000 1.182 96 A CA -0.701 51.130 52.037 -0.342 0.000 0.826 96 A CB 0.303 19.212 19.000 -0.153 0.000 1.134 96 A HN 0.669 nan 8.150 nan 0.000 0.501 97 I N 2.999 123.436 120.570 -0.221 0.000 2.312 97 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 97 I C 1.351 177.419 176.117 -0.083 0.000 1.008 97 I CA -0.121 61.100 61.300 -0.131 0.000 1.226 97 I CB 1.796 39.779 38.000 -0.028 0.000 1.371 97 I HN 0.903 nan 8.210 nan 0.000 0.468 98 T N -0.275 114.238 114.554 -0.069 0.000 3.037 98 T HA 0.046 4.396 4.350 -0.000 0.000 0.251 98 T C 0.436 175.106 174.700 -0.050 0.000 1.079 98 T CA -0.004 62.069 62.100 -0.046 0.000 1.067 98 T CB 0.035 68.888 68.868 -0.025 0.000 0.948 98 T HN 0.422 nan 8.240 nan 0.000 0.496 99 D N 1.064 121.442 120.400 -0.037 0.000 2.460 99 D HA 0.322 4.962 4.640 -0.000 0.000 0.232 99 D C 0.141 176.393 176.300 -0.081 0.000 1.079 99 D CA -0.737 53.246 54.000 -0.028 0.000 0.864 99 D CB 0.513 41.343 40.800 0.050 0.000 1.048 99 D HN 0.266 nan 8.370 nan 0.000 0.523 100 L N 3.161 124.280 121.223 -0.174 0.000 2.872 100 L HA 0.152 4.492 4.340 -0.000 0.000 0.245 100 L C 1.895 178.646 176.870 -0.197 0.000 1.211 100 L CA -0.007 54.654 54.840 -0.297 0.000 1.013 100 L CB 0.160 41.925 42.059 -0.489 0.000 1.326 100 L HN 0.391 nan 8.230 nan 0.000 0.525 101 T N -4.347 110.141 114.554 -0.109 0.000 3.067 101 T HA -0.009 4.341 4.350 -0.000 0.000 0.261 101 T C 0.869 175.537 174.700 -0.052 0.000 1.110 101 T CA 0.153 62.204 62.100 -0.080 0.000 1.113 101 T CB 0.065 68.894 68.868 -0.065 0.000 0.917 101 T HN 0.207 nan 8.240 nan 0.000 0.499 102 N N 0.435 119.121 118.700 -0.023 0.000 2.461 102 N HA 0.210 4.949 4.740 -0.000 0.000 0.284 102 N C 0.394 175.921 175.510 0.028 0.000 1.049 102 N CA -0.115 52.948 53.050 0.022 0.000 0.889 102 N CB 2.141 40.662 38.487 0.057 0.000 1.365 102 N HN -0.004 nan 8.380 nan 0.000 0.499 103 T N 2.423 116.966 114.554 -0.019 0.000 2.597 103 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 103 T C 1.324 175.970 174.700 -0.090 0.000 1.053 103 T CA 1.604 63.648 62.100 -0.093 0.000 1.165 103 T CB -0.433 68.330 68.868 -0.175 0.000 0.863 103 T HN 0.589 nan 8.240 nan 0.000 0.427 104 Y N -0.098 120.229 120.300 0.044 0.000 2.352 104 Y HA -0.114 4.435 4.550 -0.000 0.000 0.292 104 Y C 2.616 178.558 175.900 0.071 0.000 1.136 104 Y CA 1.261 59.392 58.100 0.051 0.000 1.227 104 Y CB -0.183 38.305 38.460 0.047 0.000 0.991 104 Y HN 0.362 nan 8.280 nan 0.000 0.545 105 H N -0.087 119.058 119.070 0.124 0.000 2.428 105 H HA -0.093 4.463 4.556 0.000 0.000 0.296 105 H C 1.928 177.285 175.328 0.048 0.000 1.062 105 H CA 1.658 57.750 56.048 0.074 0.000 1.350 105 H CB -0.241 29.542 29.762 0.035 0.000 1.403 105 H HN 0.272 nan 8.280 nan 0.000 0.533 106 I N -0.157 120.402 120.570 -0.019 0.000 2.252 106 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 106 I C 1.829 177.931 176.117 -0.024 0.000 1.102 106 I CA 0.585 61.838 61.300 -0.079 0.000 1.385 106 I CB -0.178 37.758 38.000 -0.107 0.000 1.064 106 I HN 0.290 nan 8.210 nan 0.000 0.414 107 I N 0.359 120.937 120.570 0.013 0.000 2.163 107 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 107 I C 2.809 178.958 176.117 0.052 0.000 1.085 107 I CA 1.559 62.889 61.300 0.051 0.000 1.347 107 I CB -1.225 36.829 38.000 0.089 0.000 1.044 107 I HN 0.233 nan 8.210 nan 0.000 0.408 108 S N 0.233 115.952 115.700 0.031 0.000 2.370 108 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 108 S C 1.956 176.540 174.600 -0.027 0.000 1.033 108 S CA 1.574 59.776 58.200 0.004 0.000 1.011 108 S CB -0.079 63.110 63.200 -0.018 0.000 0.852 108 S HN 0.508 nan 8.310 nan 0.000 0.457 109 Q N 0.151 119.895 119.800 -0.094 0.000 2.119 109 Q HA -0.006 4.333 4.340 -0.000 0.000 0.201 109 Q C 2.307 178.363 176.000 0.094 0.000 0.972 109 Q CA 1.433 57.225 55.803 -0.017 0.000 0.847 109 Q CB -0.279 28.430 28.738 -0.049 0.000 0.903 109 Q HN 0.515 nan 8.270 nan 0.000 0.433 110 L N 0.510 121.784 121.223 0.085 0.000 2.056 110 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 110 L C 2.516 179.472 176.870 0.145 0.000 1.078 110 L CA 1.231 56.145 54.840 0.122 0.000 0.749 110 L CB -0.384 41.731 42.059 0.093 0.000 0.901 110 L HN 0.309 nan 8.230 nan 0.000 0.433 111 E N -0.021 120.237 120.200 0.097 0.000 2.051 111 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 111 E C 2.217 178.864 176.600 0.079 0.000 0.991 111 E CA 1.594 58.043 56.400 0.081 0.000 0.799 111 E CB 0.096 29.833 29.700 0.061 0.000 0.748 111 E HN 0.335 nan 8.360 nan 0.000 0.449 112 S N -0.021 115.723 115.700 0.074 0.000 2.382 112 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 112 S C 1.461 176.095 174.600 0.056 0.000 1.027 112 S CA 1.055 59.283 58.200 0.046 0.000 0.991 112 S CB -0.412 62.803 63.200 0.025 0.000 0.823 112 S HN 0.388 nan 8.310 nan 0.000 0.469 113 F N 2.277 122.213 119.950 -0.022 0.000 2.102 113 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 113 F C 2.147 177.940 175.800 -0.011 0.000 1.105 113 F CA 1.126 59.114 58.000 -0.021 0.000 1.239 113 F CB -0.459 38.562 39.000 0.036 0.000 0.991 113 F HN -0.050 nan 8.300 nan 0.000 0.474 114 V N 0.912 120.937 119.914 0.186 0.000 2.343 114 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 114 V C 2.137 178.211 176.094 -0.034 0.000 1.051 114 V CA 2.162 64.507 62.300 0.076 0.000 1.036 114 V CB -0.859 31.029 31.823 0.109 0.000 0.654 114 V HN 0.373 nan 8.190 nan 0.000 0.451 115 N N -0.083 118.604 118.700 -0.022 0.000 2.188 115 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 115 N C 1.887 177.347 175.510 -0.083 0.000 1.018 115 N CA 1.354 54.381 53.050 -0.039 0.000 0.858 115 N CB -0.343 38.133 38.487 -0.018 0.000 0.989 115 N HN 0.527 nan 8.380 nan 0.000 0.426 116 Q N 1.284 121.002 119.800 -0.137 0.000 2.079 116 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 116 Q C 2.006 177.876 176.000 -0.217 0.000 0.974 116 Q CA 1.452 57.147 55.803 -0.180 0.000 0.840 116 Q CB -0.270 28.322 28.738 -0.242 0.000 0.898 116 Q HN 0.485 nan 8.270 nan 0.000 0.430 117 Q N -0.041 119.573 119.800 -0.309 0.000 2.084 117 Q HA -0.249 4.090 4.340 -0.000 0.000 0.202 117 Q C 1.983 177.910 176.000 -0.122 0.000 0.978 117 Q CA 1.825 57.471 55.803 -0.262 0.000 0.844 117 Q CB -0.223 28.336 28.738 -0.298 0.000 0.898 117 Q HN 0.595 nan 8.270 nan 0.000 0.426 118 E N -0.455 119.692 120.200 -0.088 0.000 2.110 118 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 118 E C 1.788 178.358 176.600 -0.050 0.000 0.988 118 E CA 1.001 57.372 56.400 -0.048 0.000 0.804 118 E CB -0.159 29.522 29.700 -0.031 0.000 0.745 118 E HN 0.488 nan 8.360 nan 0.000 0.458 119 A N 0.953 123.737 122.820 -0.061 0.000 1.898 119 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 119 A C 2.179 179.733 177.584 -0.051 0.000 1.181 119 A CA 0.936 52.942 52.037 -0.052 0.000 0.620 119 A CB -0.541 18.427 19.000 -0.053 0.000 0.819 119 A HN 0.305 nan 8.150 nan 0.000 0.442 120 L N -0.864 120.323 121.223 -0.061 0.000 2.093 120 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 120 L C 2.538 179.387 176.870 -0.035 0.000 1.085 120 L CA 1.427 56.240 54.840 -0.044 0.000 0.755 120 L CB -0.368 41.661 42.059 -0.050 0.000 0.904 120 L HN 0.344 nan 8.230 nan 0.000 0.435 121 K N -0.018 120.359 120.400 -0.038 0.000 2.057 121 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 121 K C 1.886 178.457 176.600 -0.048 0.000 1.049 121 K CA 1.692 57.960 56.287 -0.031 0.000 0.931 121 K CB -0.175 32.313 32.500 -0.020 0.000 0.714 121 K HN 0.185 nan 8.250 nan 0.000 0.440 122 N N 0.860 119.531 118.700 -0.049 0.000 2.120 122 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 122 N C 1.519 176.979 175.510 -0.082 0.000 1.024 122 N CA 1.036 54.051 53.050 -0.058 0.000 0.852 122 N CB 0.083 38.543 38.487 -0.046 0.000 1.003 122 N HN 0.005 nan 8.380 nan 0.000 0.424 123 I N 0.241 120.766 120.570 -0.074 0.000 2.353 123 I HA -0.120 4.049 4.170 -0.000 0.000 0.248 123 I C 1.402 177.425 176.117 -0.158 0.000 1.119 123 I CA 1.020 62.267 61.300 -0.087 0.000 1.417 123 I CB -0.799 37.177 38.000 -0.041 0.000 1.078 123 I HN 0.261 nan 8.210 nan 0.000 0.421 124 L N 0.360 121.504 121.223 -0.132 0.000 2.640 124 L HA 0.050 4.390 4.340 -0.000 0.000 0.230 124 L C 2.339 179.072 176.870 -0.228 0.000 1.123 124 L CA -0.059 54.673 54.840 -0.179 0.000 0.900 124 L CB -0.286 41.795 42.059 0.037 0.000 1.146 124 L HN 0.282 nan 8.230 nan 0.000 0.484 125 Q N 0.747 120.434 119.800 -0.189 0.000 2.112 125 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 125 Q C 1.296 177.193 176.000 -0.172 0.000 0.987 125 Q CA 1.996 57.718 55.803 -0.136 0.000 0.858 125 Q CB -0.480 28.194 28.738 -0.105 0.000 0.905 125 Q HN 0.547 nan 8.270 nan 0.000 0.420 126 E N 0.452 120.464 120.200 -0.312 0.000 2.209 126 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 126 E C 1.312 177.834 176.600 -0.131 0.000 0.993 126 E CA 1.278 57.513 56.400 -0.275 0.000 0.819 126 E CB -0.187 29.280 29.700 -0.389 0.000 0.745 126 E HN 0.628 nan 8.360 nan 0.000 0.477 127 Y N 0.282 120.554 120.300 -0.046 0.000 2.490 127 Y HA 0.243 4.793 4.550 -0.000 0.000 0.281 127 Y C 1.059 176.921 175.900 -0.063 0.000 1.174 127 Y CA -0.858 57.202 58.100 -0.067 0.000 1.295 127 Y CB 0.248 38.653 38.460 -0.092 0.000 1.062 127 Y HN -0.063 nan 8.280 nan 0.000 0.522 128 A N 1.500 124.361 122.820 0.067 0.000 2.445 128 A HA 0.152 4.472 4.320 -0.000 0.000 0.242 128 A C 0.319 177.920 177.584 0.028 0.000 1.075 128 A CA -0.497 51.562 52.037 0.038 0.000 0.777 128 A CB 0.271 19.278 19.000 0.012 0.000 1.013 128 A HN 0.351 nan 8.150 nan 0.000 0.493 129 K N 0.502 120.916 120.400 0.022 0.000 2.234 129 K HA 0.301 4.621 4.320 -0.000 0.000 0.251 129 K C 0.417 177.023 176.600 0.010 0.000 1.011 129 K CA -0.477 55.819 56.287 0.015 0.000 0.889 129 K CB 0.260 32.771 32.500 0.018 0.000 1.011 129 K HN 0.479 nan 8.250 nan 0.000 0.505 130 V N 0.000 119.918 119.914 0.007 0.000 2.409 130 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 130 V CA 0.000 62.302 62.300 0.003 0.000 1.235 130 V CB 0.000 31.825 31.823 0.003 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556