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 1f0o_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PXXEGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.016 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 H N 2.734 121.793 119.070 -0.018 0.000 2.646 3 H HA 0.585 5.140 4.556 -0.002 0.000 0.325 3 H C -1.267 174.055 175.328 -0.011 0.000 1.075 3 H CA -0.921 55.119 56.048 -0.013 0.000 1.421 3 H CB -0.395 29.358 29.762 -0.014 0.000 1.461 3 H HN 0.377 nan 8.280 nan 0.000 0.525 4 P HA -0.194 nan 4.420 nan 0.000 0.216 4 P C 0.692 177.993 177.300 0.001 0.000 1.150 4 P CA 1.225 64.324 63.100 -0.003 0.000 0.843 4 P CB 0.241 31.941 31.700 -0.001 0.000 0.787 5 D N -0.501 119.901 120.400 0.002 0.000 2.265 5 D HA -0.124 4.515 4.640 -0.002 0.000 0.208 5 D C 1.922 178.229 176.300 0.011 0.000 0.977 5 D CA 0.479 54.484 54.000 0.008 0.000 0.871 5 D CB -0.485 40.320 40.800 0.008 0.000 0.925 5 D HN 0.064 nan 8.370 nan 0.000 0.485 6 L N 1.480 122.704 121.223 0.001 0.000 2.081 6 L HA -0.217 4.122 4.340 -0.002 0.000 0.212 6 L C 1.316 178.190 176.870 0.005 0.000 1.080 6 L CA 1.784 56.620 54.840 -0.007 0.000 0.754 6 L CB -0.759 41.285 42.059 -0.024 0.000 0.893 6 L HN 0.032 nan 8.230 nan 0.000 0.433 7 N N -0.921 117.785 118.700 0.010 0.000 2.309 7 N HA -0.159 4.580 4.740 -0.002 0.000 0.182 7 N C 1.865 177.399 175.510 0.041 0.000 1.018 7 N CA 1.075 54.137 53.050 0.020 0.000 0.876 7 N CB -0.259 38.238 38.487 0.016 0.000 0.972 7 N HN 0.513 nan 8.380 nan 0.000 0.434 8 K N 1.827 122.251 120.400 0.041 0.000 2.062 8 K HA 0.019 4.338 4.320 -0.002 0.000 0.205 8 K C 1.899 178.552 176.600 0.089 0.000 1.051 8 K CA 0.757 57.078 56.287 0.055 0.000 0.941 8 K CB -1.192 31.333 32.500 0.042 0.000 0.719 8 K HN 0.244 nan 8.250 nan 0.000 0.440 9 L N 0.273 121.551 121.223 0.092 0.000 2.042 9 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 9 L C 2.535 179.536 176.870 0.218 0.000 1.076 9 L CA 1.489 56.423 54.840 0.155 0.000 0.749 9 L CB -0.208 41.916 42.059 0.108 0.000 0.893 9 L HN 0.414 nan 8.230 nan 0.000 0.432 10 L N -0.362 120.939 121.223 0.130 0.000 2.083 10 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 10 L C 2.473 179.457 176.870 0.190 0.000 1.083 10 L CA 1.496 56.419 54.840 0.138 0.000 0.752 10 L CB -0.633 41.459 42.059 0.055 0.000 0.899 10 L HN 0.349 nan 8.230 nan 0.000 0.433 11 E N 0.096 120.389 120.200 0.155 0.000 2.107 11 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 11 E C 2.349 179.084 176.600 0.225 0.000 0.982 11 E CA 0.798 57.292 56.400 0.157 0.000 0.809 11 E CB -0.002 29.765 29.700 0.113 0.000 0.756 11 E HN 0.444 nan 8.360 nan 0.000 0.459 12 L N 0.136 121.495 121.223 0.228 0.000 2.095 12 L HA -0.084 4.255 4.340 -0.002 0.000 0.204 12 L C 2.365 179.403 176.870 0.281 0.000 1.080 12 L CA 0.550 55.534 54.840 0.239 0.000 0.759 12 L CB -0.375 41.783 42.059 0.165 0.000 0.914 12 L HN 0.412 nan 8.230 nan 0.000 0.439 13 W N 2.297 123.670 121.300 0.122 0.000 2.274 13 W HA -0.232 4.428 4.660 -0.001 0.000 0.314 13 W C -0.623 175.950 176.519 0.091 0.000 1.254 13 W CA 2.173 59.582 57.345 0.107 0.000 1.265 13 W CB -1.410 28.092 29.460 0.070 0.000 1.141 13 W HN 0.166 nan 8.180 nan 0.000 0.505 14 P HA -0.176 nan 4.420 nan 0.000 0.215 14 P C 0.831 178.004 177.300 -0.211 0.000 1.153 14 P CA 2.286 65.343 63.100 -0.071 0.000 0.853 14 P CB -0.399 31.215 31.700 -0.143 0.000 0.788 15 H N -1.553 117.480 119.070 -0.062 0.000 2.428 15 H HA 0.039 4.594 4.556 -0.002 0.000 0.296 15 H C 2.025 177.279 175.328 -0.124 0.000 1.062 15 H CA 0.782 56.788 56.048 -0.070 0.000 1.350 15 H CB -0.848 28.883 29.762 -0.051 0.000 1.403 15 H HN 0.079 nan 8.280 nan 0.000 0.533 16 I N 0.348 120.842 120.570 -0.127 0.000 2.179 16 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 16 I C 2.442 178.376 176.117 -0.306 0.000 1.088 16 I CA 1.395 62.520 61.300 -0.292 0.000 1.357 16 I CB -0.135 37.464 38.000 -0.669 0.000 1.051 16 I HN 0.239 nan 8.210 nan 0.000 0.409 17 Q N 1.136 120.687 119.800 -0.416 0.000 2.181 17 Q HA -0.237 4.102 4.340 -0.002 0.000 0.205 17 Q C 1.907 177.848 176.000 -0.098 0.000 0.980 17 Q CA 1.683 57.350 55.803 -0.226 0.000 0.862 17 Q CB -0.125 28.542 28.738 -0.118 0.000 0.905 17 Q HN 0.445 nan 8.270 nan 0.000 0.429 18 E N -1.459 118.699 120.200 -0.070 0.000 2.107 18 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 18 E C 1.416 178.032 176.600 0.026 0.000 0.982 18 E CA 0.780 57.170 56.400 -0.016 0.000 0.809 18 E CB -0.127 29.572 29.700 -0.001 0.000 0.756 18 E HN 0.444 nan 8.360 nan 0.000 0.459 19 Y N 1.611 121.842 120.300 -0.114 0.000 2.200 19 Y HA -0.231 4.317 4.550 -0.002 0.000 0.290 19 Y C 2.405 178.222 175.900 -0.139 0.000 1.137 19 Y CA 1.659 59.685 58.100 -0.122 0.000 1.163 19 Y CB -0.122 38.246 38.460 -0.153 0.000 0.988 19 Y HN -0.014 nan 8.280 nan 0.000 0.518 20 Q N 0.778 120.497 119.800 -0.134 0.000 2.050 20 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 20 Q C 1.661 177.565 176.000 -0.159 0.000 0.980 20 Q CA 2.324 58.011 55.803 -0.193 0.000 0.840 20 Q CB -0.583 28.083 28.738 -0.120 0.000 0.898 20 Q HN 0.457 nan 8.270 nan 0.000 0.424 21 D N -0.217 120.123 120.400 -0.100 0.000 2.104 21 D HA -0.171 4.468 4.640 -0.002 0.000 0.194 21 D C 1.804 178.053 176.300 -0.084 0.000 0.994 21 D CA 1.098 55.056 54.000 -0.070 0.000 0.830 21 D CB -0.356 40.420 40.800 -0.040 0.000 0.959 21 D HN 0.269 nan 8.370 nan 0.000 0.452 22 L N 0.635 121.787 121.223 -0.119 0.000 2.131 22 L HA -0.081 4.258 4.340 -0.002 0.000 0.210 22 L C 2.029 178.820 176.870 -0.131 0.000 1.092 22 L CA 1.511 56.286 54.840 -0.108 0.000 0.759 22 L CB -0.595 41.369 42.059 -0.158 0.000 0.903 22 L HN -0.023 nan 8.230 nan 0.000 0.435 23 A N -1.379 121.274 122.820 -0.279 0.000 1.930 23 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 23 A C 2.166 179.690 177.584 -0.101 0.000 1.176 23 A CA 1.269 53.158 52.037 -0.247 0.000 0.632 23 A CB -0.691 18.086 19.000 -0.372 0.000 0.819 23 A HN 0.392 nan 8.150 nan 0.000 0.445 24 L N 0.186 121.350 121.223 -0.098 0.000 2.046 24 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 24 L C 2.314 179.154 176.870 -0.050 0.000 1.077 24 L CA 2.288 57.090 54.840 -0.062 0.000 0.747 24 L CB -0.372 41.654 42.059 -0.055 0.000 0.896 24 L HN 0.450 nan 8.230 nan 0.000 0.432 25 K N -1.686 118.688 120.400 -0.042 0.000 2.442 25 K HA -0.181 4.138 4.320 -0.002 0.000 0.199 25 K C 0.744 177.225 176.600 -0.198 0.000 1.044 25 K CA 1.201 57.437 56.287 -0.085 0.000 0.941 25 K CB -0.098 32.379 32.500 -0.038 0.000 0.759 25 K HN 0.528 nan 8.250 nan 0.000 0.472 26 H N -1.444 117.571 119.070 -0.091 0.000 2.510 26 H HA 0.137 4.692 4.556 -0.002 0.000 0.266 26 H C 0.566 175.849 175.328 -0.074 0.000 1.146 26 H CA 0.466 56.464 56.048 -0.082 0.000 0.993 26 H CB 1.265 30.968 29.762 -0.099 0.000 1.727 26 H HN 0.470 nan 8.280 nan 0.000 0.590 27 G N 1.542 110.334 108.800 -0.013 0.000 2.179 27 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.260 27 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.260 27 G C 0.154 175.040 174.900 -0.023 0.000 0.977 27 G CA 0.102 45.190 45.100 -0.020 0.000 0.641 27 G HN 0.323 nan 8.290 nan 0.000 0.533 28 I N 1.106 121.655 120.570 -0.034 0.000 2.377 28 I HA 0.352 4.521 4.170 -0.002 0.000 0.293 28 I C 0.888 176.969 176.117 -0.062 0.000 0.987 28 I CA -0.723 60.545 61.300 -0.054 0.000 1.185 28 I CB 1.712 39.661 38.000 -0.086 0.000 1.341 28 I HN 0.203 nan 8.210 nan 0.000 0.455 29 N N 2.120 120.793 118.700 -0.046 0.000 2.254 29 N HA 0.087 4.826 4.740 -0.002 0.000 0.190 29 N C -0.514 174.978 175.510 -0.029 0.000 1.107 29 N CA -0.121 52.908 53.050 -0.034 0.000 0.869 29 N CB 0.412 38.890 38.487 -0.015 0.000 0.983 29 N HN 0.450 nan 8.380 nan 0.000 0.487 30 D N 0.192 120.565 120.400 -0.044 0.000 2.319 30 D HA 0.119 4.758 4.640 -0.002 0.000 0.237 30 D C 0.912 177.149 176.300 -0.105 0.000 1.353 30 D CA -0.611 53.372 54.000 -0.029 0.000 0.992 30 D CB 0.664 41.490 40.800 0.045 0.000 1.368 30 D HN 0.165 nan 8.370 nan 0.000 0.564 31 I N -0.622 119.789 120.570 -0.264 0.000 2.502 31 I HA -0.111 4.058 4.170 -0.002 0.000 0.258 31 I C 0.736 176.614 176.117 -0.398 0.000 1.172 31 I CA 1.120 62.185 61.300 -0.392 0.000 1.430 31 I CB -0.417 37.264 38.000 -0.532 0.000 1.086 31 I HN 0.102 nan 8.210 nan 0.000 0.440 32 F N 0.669 120.640 119.950 0.035 0.000 2.765 32 F HA 0.307 4.834 4.527 0.001 0.000 0.302 32 F C 1.069 176.882 175.800 0.023 0.000 1.111 32 F CA -0.202 57.819 58.000 0.036 0.000 1.359 32 F CB -0.387 38.650 39.000 0.062 0.000 1.097 32 F HN 0.136 nan 8.300 nan 0.000 0.577 33 Q N 0.663 120.537 119.800 0.123 0.000 2.307 33 Q HA 0.272 4.611 4.340 -0.002 0.000 0.262 33 Q C -0.137 175.883 176.000 0.033 0.000 0.961 33 Q CA -0.270 55.581 55.803 0.080 0.000 0.882 33 Q CB 0.608 29.385 28.738 0.065 0.000 1.264 33 Q HN 0.147 nan 8.270 nan 0.000 0.446 34 D N 3.491 123.910 120.400 0.031 0.000 2.811 34 D HA -0.249 4.390 4.640 -0.002 0.000 0.231 34 D C -0.778 175.521 176.300 -0.002 0.000 1.157 34 D CA 1.338 55.346 54.000 0.013 0.000 0.716 34 D CB -1.135 39.668 40.800 0.004 0.000 1.077 34 D HN 0.878 nan 8.370 nan 0.000 0.428 35 N N -2.666 116.031 118.700 -0.004 0.000 2.776 35 N HA -0.180 4.559 4.740 -0.002 0.000 0.249 35 N C 1.292 176.768 175.510 -0.056 0.000 1.111 35 N CA 1.092 54.118 53.050 -0.040 0.000 0.711 35 N CB -1.375 37.078 38.487 -0.056 0.000 1.065 35 N HN 0.516 nan 8.380 nan 0.000 0.556 36 G N 0.029 108.797 108.800 -0.054 0.000 2.476 36 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.218 36 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.218 36 G C 1.648 176.491 174.900 -0.095 0.000 1.164 36 G CA 1.183 46.235 45.100 -0.080 0.000 0.768 36 G HN 0.560 nan 8.290 nan 0.000 0.560 37 G N 0.574 109.319 108.800 -0.092 0.000 2.469 37 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.220 37 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.220 37 G C 1.850 176.776 174.900 0.043 0.000 1.136 37 G CA 1.289 46.401 45.100 0.020 0.000 0.759 37 G HN 0.519 nan 8.290 nan 0.000 0.562 38 K N -0.613 119.746 120.400 -0.069 0.000 2.067 38 K HA 0.156 4.475 4.320 -0.002 0.000 0.203 38 K C 2.305 178.929 176.600 0.041 0.000 1.048 38 K CA 0.476 56.703 56.287 -0.101 0.000 0.954 38 K CB -0.340 31.874 32.500 -0.476 0.000 0.737 38 K HN 0.207 nan 8.250 nan 0.000 0.444 39 L N 1.850 123.070 121.223 -0.005 0.000 2.137 39 L HA -0.191 4.148 4.340 -0.002 0.000 0.213 39 L C 2.057 178.912 176.870 -0.026 0.000 1.085 39 L CA 1.297 56.138 54.840 0.000 0.000 0.760 39 L CB -0.450 41.592 42.059 -0.029 0.000 0.893 39 L HN 0.131 nan 8.230 nan 0.000 0.434 40 L N -0.823 120.366 121.223 -0.057 0.000 2.046 40 L HA -0.231 4.108 4.340 -0.002 0.000 0.208 40 L C 2.461 179.274 176.870 -0.094 0.000 1.077 40 L CA 1.771 56.537 54.840 -0.124 0.000 0.747 40 L CB -0.799 41.123 42.059 -0.228 0.000 0.896 40 L HN 0.416 nan 8.230 nan 0.000 0.432 41 Q N -1.094 118.707 119.800 0.002 0.000 2.061 41 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 41 Q C 2.171 178.125 176.000 -0.076 0.000 0.984 41 Q CA 2.250 58.051 55.803 -0.002 0.000 0.846 41 Q CB -0.245 28.554 28.738 0.102 0.000 0.902 41 Q HN 0.489 nan 8.270 nan 0.000 0.421 42 V N 1.124 121.020 119.914 -0.031 0.000 2.343 42 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 42 V C 2.225 178.256 176.094 -0.104 0.000 1.051 42 V CA 1.573 63.828 62.300 -0.075 0.000 1.036 42 V CB -0.569 31.242 31.823 -0.019 0.000 0.654 42 V HN 0.331 nan 8.190 nan 0.000 0.451 43 L N -0.730 120.436 121.223 -0.094 0.000 1.976 43 L HA -0.187 4.152 4.340 -0.002 0.000 0.209 43 L C 2.436 179.234 176.870 -0.120 0.000 1.071 43 L CA 1.612 56.393 54.840 -0.097 0.000 0.746 43 L CB -0.756 41.253 42.059 -0.083 0.000 0.890 43 L HN 0.251 nan 8.230 nan 0.000 0.432 44 L N -0.357 120.761 121.223 -0.175 0.000 2.127 44 L HA -0.229 4.110 4.340 -0.002 0.000 0.211 44 L C 2.467 179.264 176.870 -0.122 0.000 1.089 44 L CA 1.331 56.065 54.840 -0.177 0.000 0.757 44 L CB -0.382 41.548 42.059 -0.215 0.000 0.899 44 L HN 0.304 nan 8.230 nan 0.000 0.434 45 I N -0.544 119.937 120.570 -0.147 0.000 2.277 45 I HA -0.193 3.976 4.170 -0.002 0.000 0.243 45 I C 2.553 178.612 176.117 -0.097 0.000 1.094 45 I CA 1.703 62.908 61.300 -0.159 0.000 1.393 45 I CB -0.333 37.468 38.000 -0.332 0.000 1.078 45 I HN 0.328 nan 8.210 nan 0.000 0.417 46 T N -2.000 112.493 114.554 -0.101 0.000 3.081 46 T HA 0.185 4.534 4.350 -0.002 0.000 0.255 46 T C 1.582 176.248 174.700 -0.056 0.000 1.113 46 T CA 0.528 62.582 62.100 -0.077 0.000 1.082 46 T CB 0.251 69.051 68.868 -0.114 0.000 0.939 46 T HN 0.531 nan 8.240 nan 0.000 0.506 47 G N 1.150 109.922 108.800 -0.046 0.000 2.143 47 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.248 47 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.248 47 G C -0.066 174.830 174.900 -0.007 0.000 0.991 47 G CA 0.287 45.378 45.100 -0.015 0.000 0.689 47 G HN 0.622 nan 8.290 nan 0.000 0.522 48 L N 0.092 121.296 121.223 -0.033 0.000 2.421 48 L HA 0.636 4.975 4.340 -0.002 0.000 0.263 48 L C 0.719 177.597 176.870 0.012 0.000 1.122 48 L CA -0.334 54.493 54.840 -0.021 0.000 0.804 48 L CB 1.467 43.474 42.059 -0.087 0.000 1.150 48 L HN 0.146 nan 8.230 nan 0.000 0.457 49 T N 0.749 115.323 114.554 0.034 0.000 2.885 49 T HA 0.427 4.776 4.350 -0.002 0.000 0.285 49 T C -0.450 174.270 174.700 0.032 0.000 1.019 49 T CA -0.504 61.621 62.100 0.043 0.000 1.010 49 T CB 2.010 70.900 68.868 0.038 0.000 1.022 49 T HN 0.362 nan 8.240 nan 0.000 0.466 50 V N 1.804 121.733 119.914 0.025 0.000 2.775 50 V HA 0.596 4.715 4.120 -0.002 0.000 0.299 50 V C -0.315 175.784 176.094 0.009 0.000 1.062 50 V CA -0.744 61.562 62.300 0.011 0.000 1.063 50 V CB 0.138 31.962 31.823 0.002 0.000 0.994 50 V HN 0.690 nan 8.190 nan 0.000 0.483 51 L N 4.821 126.048 121.223 0.006 0.000 2.307 51 L HA 0.559 4.898 4.340 -0.002 0.000 0.284 51 L C -1.599 175.267 176.870 -0.005 0.000 1.023 51 L CA -1.647 53.195 54.840 0.002 0.000 0.810 51 L CB 1.523 43.585 42.059 0.006 0.000 1.231 51 L HN 0.614 nan 8.230 nan 0.000 0.423 56 G N 0.682 109.474 108.800 -0.014 0.000 2.642 56 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.231 56 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.231 56 G C 0.245 175.138 174.900 -0.012 0.000 1.338 56 G CA -0.044 45.046 45.100 -0.017 0.000 0.883 56 G HN 1.308 nan 8.290 nan 0.000 0.570 57 N N 0.784 119.478 118.700 -0.011 0.000 2.345 57 N HA 0.162 4.901 4.740 -0.002 0.000 0.243 57 N C 0.561 176.061 175.510 -0.016 0.000 1.246 57 N CA 0.297 53.338 53.050 -0.014 0.000 0.863 57 N CB 0.434 38.918 38.487 -0.005 0.000 1.096 57 N HN 0.536 nan 8.380 nan 0.000 0.446 58 D N 0.100 120.484 120.400 -0.026 0.000 2.301 58 D HA 0.149 4.788 4.640 -0.002 0.000 0.206 58 D C 0.130 176.434 176.300 0.006 0.000 0.979 58 D CA 0.575 54.560 54.000 -0.024 0.000 0.874 58 D CB 0.421 41.184 40.800 -0.062 0.000 0.968 58 D HN 0.521 nan 8.370 nan 0.000 0.510 59 A N 0.119 122.971 122.820 0.054 0.000 2.581 59 A HA 0.622 4.941 4.320 -0.002 0.000 0.290 59 A C -1.383 176.318 177.584 0.196 0.000 1.119 59 A CA -0.595 51.496 52.037 0.090 0.000 0.670 59 A CB 1.525 20.554 19.000 0.048 0.000 1.280 59 A HN 0.035 nan 8.150 nan 0.000 0.425 60 V N -1.157 118.867 119.914 0.184 0.000 3.087 60 V HA 0.814 4.933 4.120 -0.002 0.000 0.306 60 V C -1.121 175.099 176.094 0.210 0.000 1.187 60 V CA -0.547 61.882 62.300 0.215 0.000 0.999 60 V CB 1.733 33.612 31.823 0.093 0.000 1.049 60 V HN 1.198 nan 8.190 nan 0.000 0.431 61 D N 0.880 121.440 120.400 0.267 0.000 2.478 61 D HA 0.327 4.966 4.640 -0.002 0.000 0.263 61 D C 0.511 176.874 176.300 0.105 0.000 1.153 61 D CA -0.637 53.472 54.000 0.182 0.000 1.038 61 D CB 0.517 41.465 40.800 0.247 0.000 1.120 61 D HN 0.573 nan 8.370 nan 0.000 0.564 62 N N -1.014 117.731 118.700 0.075 0.000 2.573 62 N HA -0.032 4.707 4.740 -0.002 0.000 0.187 62 N C 0.937 176.475 175.510 0.046 0.000 1.107 62 N CA 0.494 53.574 53.050 0.050 0.000 0.918 62 N CB -0.019 38.492 38.487 0.039 0.000 0.966 62 N HN 0.496 nan 8.380 nan 0.000 0.448 63 A N -0.021 122.835 122.820 0.059 0.000 2.308 63 A HA 0.411 4.730 4.320 -0.002 0.000 0.217 63 A C 1.660 179.263 177.584 0.033 0.000 1.216 63 A CA 0.594 52.658 52.037 0.045 0.000 0.864 63 A CB 0.061 19.093 19.000 0.054 0.000 0.902 63 A HN 0.280 nan 8.150 nan 0.000 0.499 64 G N -1.211 107.611 108.800 0.037 0.000 2.194 64 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.236 64 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.236 64 G C 0.264 175.160 174.900 -0.007 0.000 0.987 64 G CA 0.324 45.434 45.100 0.017 0.000 0.635 64 G HN 0.697 nan 8.290 nan 0.000 0.520 65 Q N 1.811 121.603 119.800 -0.014 0.000 2.313 65 Q HA 0.517 4.856 4.340 -0.002 0.000 0.266 65 Q C 0.360 176.226 176.000 -0.224 0.000 0.989 65 Q CA 0.381 56.090 55.803 -0.155 0.000 0.890 65 Q CB 0.296 28.904 28.738 -0.216 0.000 1.200 65 Q HN 0.586 nan 8.270 nan 0.000 0.396 66 E N 2.973 122.994 120.200 -0.299 0.000 2.222 66 E HA 0.407 4.756 4.350 -0.002 0.000 0.272 66 E C -0.976 175.403 176.600 -0.369 0.000 0.982 66 E CA -0.604 55.692 56.400 -0.173 0.000 0.842 66 E CB 1.143 30.801 29.700 -0.070 0.000 1.144 66 E HN 0.535 nan 8.360 nan 0.000 0.397 67 Y N -0.134 120.157 120.300 -0.014 0.000 2.588 67 Y HA 0.263 4.811 4.550 -0.002 0.000 0.343 67 Y C -0.326 175.486 175.900 -0.147 0.000 1.065 67 Y CA -1.151 56.923 58.100 -0.043 0.000 1.038 67 Y CB 1.753 40.195 38.460 -0.031 0.000 1.297 67 Y HN 0.407 nan 8.280 nan 0.000 0.467 68 E N 1.408 121.537 120.200 -0.118 0.000 2.156 68 E HA 0.586 4.935 4.350 -0.002 0.000 0.279 68 E C -2.041 174.250 176.600 -0.515 0.000 0.965 68 E CA -0.406 55.694 56.400 -0.501 0.000 0.789 68 E CB 0.907 29.890 29.700 -1.196 0.000 1.098 68 E HN 0.503 nan 8.360 nan 0.000 0.397 69 L N 4.568 125.552 121.223 -0.399 0.000 2.322 69 L HA 0.544 4.883 4.340 -0.002 0.000 0.281 69 L C -0.371 176.314 176.870 -0.308 0.000 1.014 69 L CA -0.491 54.169 54.840 -0.301 0.000 0.815 69 L CB 1.552 43.523 42.059 -0.147 0.000 1.247 69 L HN 0.412 nan 8.230 nan 0.000 0.421 70 K N 1.615 121.847 120.400 -0.280 0.000 2.426 70 K HA 0.721 5.040 4.320 -0.002 0.000 0.251 70 K C -1.160 175.599 176.600 0.266 0.000 0.941 70 K CA -0.669 55.566 56.287 -0.087 0.000 0.808 70 K CB 2.434 34.780 32.500 -0.258 0.000 1.265 70 K HN 0.488 nan 8.250 nan 0.000 0.432 71 S N 1.043 117.010 115.700 0.445 0.000 2.599 71 S HA 0.715 5.184 4.470 -0.002 0.000 0.294 71 S C -1.095 173.798 174.600 0.488 0.000 1.094 71 S CA -0.710 57.819 58.200 0.549 0.000 0.931 71 S CB 1.590 64.968 63.200 0.298 0.000 1.093 71 S HN 0.569 nan 8.310 nan 0.000 0.488 72 I N 2.221 122.993 120.570 0.337 0.000 2.775 72 I HA 0.401 4.570 4.170 -0.002 0.000 0.295 72 I C -1.651 174.520 176.117 0.090 0.000 1.287 72 I CA -0.524 60.767 61.300 -0.016 0.000 1.029 72 I CB 1.939 39.547 38.000 -0.655 0.000 1.282 72 I HN 0.481 nan 8.210 nan 0.000 0.426 73 N N 7.139 125.856 118.700 0.029 0.000 2.527 73 N HA 0.335 5.074 4.740 -0.002 0.000 0.236 73 N C 0.827 176.344 175.510 0.011 0.000 0.999 73 N CA -0.453 52.632 53.050 0.059 0.000 0.935 73 N CB 0.810 39.317 38.487 0.034 0.000 1.132 73 N HN 0.644 nan 8.380 nan 0.000 0.511 74 I N -0.885 119.699 120.570 0.024 0.000 2.916 74 I HA -0.024 4.145 4.170 -0.002 0.000 0.267 74 I C 0.255 176.378 176.117 0.009 0.000 1.263 74 I CA 0.670 61.969 61.300 -0.001 0.000 1.471 74 I CB 0.021 38.029 38.000 0.013 0.000 1.089 74 I HN 0.100 nan 8.210 nan 0.000 0.468 75 D N 1.156 121.570 120.400 0.023 0.000 2.355 75 D HA 0.131 4.770 4.640 -0.002 0.000 0.218 75 D C 1.890 178.197 176.300 0.010 0.000 1.004 75 D CA 0.877 54.889 54.000 0.020 0.000 0.880 75 D CB 0.495 41.313 40.800 0.029 0.000 0.911 75 D HN 0.469 nan 8.370 nan 0.000 0.528 76 L N -1.890 119.334 121.223 0.003 0.000 2.758 76 L HA 0.189 4.528 4.340 -0.002 0.000 0.234 76 L C 0.850 177.712 176.870 -0.012 0.000 1.049 76 L CA 0.149 54.987 54.840 -0.003 0.000 0.908 76 L CB 0.962 43.020 42.059 -0.001 0.000 1.362 76 L HN -0.182 nan 8.230 nan 0.000 0.499 77 T N -1.133 113.405 114.554 -0.027 0.000 2.843 77 T HA 0.546 4.895 4.350 -0.002 0.000 0.302 77 T C -0.183 174.476 174.700 -0.068 0.000 1.232 77 T CA 0.344 62.420 62.100 -0.040 0.000 1.009 77 T CB 2.123 70.966 68.868 -0.042 0.000 1.254 77 T HN -0.054 nan 8.240 nan 0.000 0.504 78 K N 0.401 120.765 120.400 -0.060 0.000 2.373 78 K HA 0.581 4.900 4.320 -0.002 0.000 0.200 78 K C 0.816 177.365 176.600 -0.084 0.000 1.054 78 K CA 0.412 56.656 56.287 -0.072 0.000 1.065 78 K CB 0.450 32.934 32.500 -0.026 0.000 0.886 78 K HN 0.952 nan 8.250 nan 0.000 0.546 79 G N 0.285 109.044 108.800 -0.068 0.000 2.368 79 G HA2 0.534 4.493 3.960 -0.002 0.000 0.320 79 G HA3 0.534 4.493 3.960 -0.002 0.000 0.320 79 G C -0.841 174.048 174.900 -0.019 0.000 1.158 79 G CA -0.519 44.571 45.100 -0.017 0.000 0.912 79 G HN 0.174 nan 8.290 nan 0.000 0.456 80 F N 1.824 121.821 119.950 0.078 0.000 2.543 80 F HA 0.225 4.751 4.527 -0.002 0.000 0.375 80 F C 1.391 177.276 175.800 0.142 0.000 1.075 80 F CA 0.519 58.616 58.000 0.162 0.000 1.225 80 F CB 1.205 40.381 39.000 0.294 0.000 1.099 80 F HN 0.270 nan 8.300 nan 0.000 0.561 81 S N 1.580 117.489 115.700 0.349 0.000 2.593 81 S HA 0.283 4.752 4.470 -0.002 0.000 0.269 81 S C 0.944 175.707 174.600 0.273 0.000 1.334 81 S CA 0.133 58.464 58.200 0.218 0.000 1.015 81 S CB 0.997 64.281 63.200 0.140 0.000 0.912 81 S HN 0.846 nan 8.310 nan 0.000 0.541 82 T N -0.537 114.127 114.554 0.185 0.000 3.393 82 T HA 0.287 4.636 4.350 -0.002 0.000 0.231 82 T C -0.116 174.764 174.700 0.301 0.000 0.983 82 T CA -0.161 62.093 62.100 0.257 0.000 1.272 82 T CB -0.099 68.861 68.868 0.154 0.000 1.214 82 T HN 0.633 nan 8.240 nan 0.000 0.368 83 H N -0.152 118.989 119.070 0.117 0.000 3.085 83 H HA 0.306 4.862 4.556 -0.001 0.000 0.356 83 H C -0.293 175.086 175.328 0.086 0.000 1.178 83 H CA -0.384 55.750 56.048 0.143 0.000 1.214 83 H CB 1.678 31.543 29.762 0.172 0.000 1.881 83 H HN 0.332 nan 8.280 nan 0.000 0.538 84 H N 3.338 122.360 119.070 -0.080 0.000 2.521 84 H HA -0.030 4.524 4.556 -0.003 0.000 0.286 84 H C -0.285 174.997 175.328 -0.077 0.000 1.034 84 H CA 1.181 57.209 56.048 -0.033 0.000 1.278 84 H CB 0.395 30.159 29.762 0.002 0.000 1.386 84 H HN 0.505 nan 8.280 nan 0.000 0.567 85 H N -0.588 118.883 119.070 0.668 0.000 2.429 85 H HA 0.179 4.733 4.556 -0.002 0.000 0.231 85 H C -0.650 174.728 175.328 0.084 0.000 1.416 85 H CA -0.430 55.825 56.048 0.345 0.000 1.443 85 H CB 0.219 30.134 29.762 0.255 0.000 1.591 85 H HN 0.073 nan 8.280 nan 0.000 0.507 86 M N 3.057 122.703 119.600 0.077 0.000 2.228 86 M HA 0.237 4.716 4.480 -0.002 0.000 0.351 86 M C -0.169 176.073 176.300 -0.098 0.000 1.233 86 M CA 0.461 55.696 55.300 -0.109 0.000 1.129 86 M CB 0.062 32.546 32.600 -0.193 0.000 1.604 86 M HN 0.771 nan 8.290 nan 0.000 0.457 87 N N 2.926 121.477 118.700 -0.249 0.000 3.046 87 N HA 0.412 5.151 4.740 -0.002 0.000 0.243 87 N C -2.921 172.263 175.510 -0.543 0.000 1.452 87 N CA -1.510 51.238 53.050 -0.504 0.000 0.882 87 N CB 1.107 39.317 38.487 -0.462 0.000 1.425 87 N HN 0.182 nan 8.380 nan 0.000 0.517 88 P HA -0.140 nan 4.420 nan 0.000 0.217 88 P C 1.570 178.630 177.300 -0.400 0.000 1.151 88 P CA 0.876 63.642 63.100 -0.558 0.000 0.849 88 P CB 0.203 31.469 31.700 -0.723 0.000 0.787 89 V N -0.392 119.280 119.914 -0.403 0.000 2.343 89 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 89 V C 2.318 178.218 176.094 -0.323 0.000 1.051 89 V CA 1.537 63.658 62.300 -0.298 0.000 1.036 89 V CB -0.984 30.692 31.823 -0.245 0.000 0.654 89 V HN 0.042 nan 8.190 nan 0.000 0.451 90 I N -0.351 119.980 120.570 -0.398 0.000 2.353 90 I HA -0.124 4.045 4.170 -0.002 0.000 0.248 90 I C 2.262 178.057 176.117 -0.536 0.000 1.119 90 I CA 1.625 62.600 61.300 -0.541 0.000 1.417 90 I CB -0.850 36.745 38.000 -0.675 0.000 1.078 90 I HN 0.265 nan 8.210 nan 0.000 0.421 91 I N 0.907 121.291 120.570 -0.310 0.000 2.493 91 I HA -0.202 3.967 4.170 -0.002 0.000 0.254 91 I C 2.692 178.637 176.117 -0.286 0.000 1.160 91 I CA 0.907 62.088 61.300 -0.199 0.000 1.445 91 I CB -0.405 37.530 38.000 -0.107 0.000 1.086 91 I HN 0.083 nan 8.210 nan 0.000 0.433 92 A N 1.540 124.204 122.820 -0.261 0.000 1.865 92 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 92 A C 2.332 179.822 177.584 -0.155 0.000 1.191 92 A CA 1.781 53.700 52.037 -0.197 0.000 0.623 92 A CB -0.439 18.453 19.000 -0.180 0.000 0.826 92 A HN 0.340 nan 8.150 nan 0.000 0.444 93 K N -1.410 118.874 120.400 -0.193 0.000 2.026 93 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 93 K C 1.966 178.590 176.600 0.040 0.000 1.048 93 K CA 1.670 57.885 56.287 -0.120 0.000 0.929 93 K CB -0.483 31.892 32.500 -0.208 0.000 0.713 93 K HN 0.496 nan 8.250 nan 0.000 0.439 94 Y N 1.415 121.718 120.300 0.005 0.000 2.097 94 Y HA -0.186 4.363 4.550 -0.002 0.000 0.282 94 Y C 2.418 178.427 175.900 0.182 0.000 1.152 94 Y CA 0.890 59.111 58.100 0.202 0.000 1.136 94 Y CB -0.787 37.890 38.460 0.361 0.000 0.975 94 Y HN 0.053 nan 8.280 nan 0.000 0.498 95 R N 0.291 120.761 120.500 -0.049 0.000 2.170 95 R HA -0.272 4.067 4.340 -0.002 0.000 0.242 95 R C 2.359 178.763 176.300 0.174 0.000 1.145 95 R CA 1.721 57.825 56.100 0.007 0.000 0.984 95 R CB -0.153 30.057 30.300 -0.149 0.000 0.869 95 R HN 0.569 nan 8.270 nan 0.000 0.455 96 Q N 0.104 119.984 119.800 0.134 0.000 2.172 96 Q HA 0.026 4.365 4.340 -0.002 0.000 0.200 96 Q C 1.109 177.180 176.000 0.118 0.000 0.964 96 Q CA 1.454 57.318 55.803 0.101 0.000 0.855 96 Q CB -0.353 28.415 28.738 0.051 0.000 0.918 96 Q HN 0.341 nan 8.270 nan 0.000 0.444 97 V N -3.481 116.545 119.914 0.186 0.000 2.919 97 V HA 0.812 4.931 4.120 -0.002 0.000 0.316 97 V C -3.024 173.251 176.094 0.301 0.000 1.077 97 V CA -3.032 59.350 62.300 0.137 0.000 0.977 97 V CB 2.113 33.964 31.823 0.046 0.000 1.039 97 V HN 0.202 nan 8.190 nan 0.000 0.441 98 P HA 0.336 nan 4.420 nan 0.000 0.276 98 P C -1.550 176.110 177.300 0.600 0.000 1.252 98 P CA -0.054 63.278 63.100 0.386 0.000 0.802 98 P CB 0.597 32.482 31.700 0.309 0.000 1.035 99 W N 0.389 121.800 121.300 0.185 0.000 2.647 99 W HA 0.442 5.101 4.660 -0.002 0.000 0.353 99 W C -0.476 176.044 176.519 0.002 0.000 1.080 99 W CA -0.419 56.922 57.345 -0.008 0.000 1.208 99 W CB 0.761 30.048 29.460 -0.288 0.000 1.396 99 W HN 0.049 nan 8.180 nan 0.000 0.573 100 I N 3.215 123.792 120.570 0.012 0.000 2.411 100 I HA 0.256 4.425 4.170 -0.002 0.000 0.284 100 I C -1.050 174.987 176.117 -0.133 0.000 1.012 100 I CA -1.825 59.472 61.300 -0.004 0.000 1.119 100 I CB -0.106 37.821 38.000 -0.120 0.000 1.261 100 I HN 0.112 nan 8.210 nan 0.000 0.448 101 F N 4.695 124.677 119.950 0.054 0.000 2.415 101 F HA 0.702 5.228 4.527 -0.002 0.000 0.348 101 F C 0.668 176.573 175.800 0.175 0.000 1.119 101 F CA -0.561 57.404 58.000 -0.058 0.000 1.069 101 F CB 1.669 40.483 39.000 -0.310 0.000 1.124 101 F HN 0.501 nan 8.300 nan 0.000 0.472 102 A N 4.810 127.887 122.820 0.428 0.000 2.337 102 A HA 0.862 5.181 4.320 -0.002 0.000 0.329 102 A C -0.794 177.040 177.584 0.417 0.000 1.146 102 A CA -0.636 51.590 52.037 0.313 0.000 0.800 102 A CB 0.717 19.835 19.000 0.197 0.000 1.220 102 A HN 0.737 nan 8.150 nan 0.000 0.472 103 I N 1.761 122.420 120.570 0.147 0.000 2.406 103 I HA 0.428 4.597 4.170 -0.002 0.000 0.290 103 I C -1.296 174.740 176.117 -0.134 0.000 0.999 103 I CA -0.318 61.063 61.300 0.135 0.000 1.124 103 I CB 1.406 39.521 38.000 0.192 0.000 1.289 103 I HN 0.638 nan 8.210 nan 0.000 0.441 104 Y N 3.492 123.856 120.300 0.106 0.000 2.485 104 Y HA 0.730 5.279 4.550 -0.001 0.000 0.345 104 Y C 0.552 176.480 175.900 0.047 0.000 0.998 104 Y CA -0.921 57.224 58.100 0.075 0.000 1.059 104 Y CB 1.542 40.039 38.460 0.062 0.000 1.234 104 Y HN 0.512 nan 8.280 nan 0.000 0.461 105 R N 1.430 122.055 120.500 0.209 0.000 2.346 105 R HA 0.624 4.963 4.340 -0.002 0.000 0.309 105 R C 0.732 177.111 176.300 0.130 0.000 1.119 105 R CA -0.419 55.756 56.100 0.125 0.000 1.112 105 R CB -0.251 30.101 30.300 0.086 0.000 1.132 105 R HN 1.420 nan 8.270 nan 0.000 0.538 106 G N 1.628 110.494 108.800 0.110 0.000 2.595 106 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.297 106 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.297 106 G C 1.090 176.032 174.900 0.069 0.000 1.181 106 G CA 1.337 46.479 45.100 0.071 0.000 0.963 106 G HN 1.688 nan 8.290 nan 0.000 0.541 107 I N -0.312 120.298 120.570 0.068 0.000 4.082 107 I HA 0.747 4.916 4.170 -0.002 0.000 0.337 107 I C 1.157 177.396 176.117 0.203 0.000 1.352 107 I CA 0.636 61.956 61.300 0.035 0.000 1.097 107 I CB 0.485 38.475 38.000 -0.017 0.000 1.048 107 I HN 0.862 nan 8.210 nan 0.000 0.393 108 A N 2.187 125.142 122.820 0.224 0.000 2.347 108 A HA 0.451 4.770 4.320 -0.002 0.000 0.287 108 A C -0.212 177.512 177.584 0.232 0.000 1.199 108 A CA -0.391 51.765 52.037 0.198 0.000 0.851 108 A CB -0.008 19.057 19.000 0.109 0.000 1.118 108 A HN 0.410 nan 8.150 nan 0.000 0.525 109 I N 2.258 122.899 120.570 0.118 0.000 2.587 109 I HA 0.111 4.280 4.170 -0.002 0.000 0.284 109 I C 0.997 177.093 176.117 -0.036 0.000 1.134 109 I CA 0.511 61.677 61.300 -0.222 0.000 1.410 109 I CB 0.726 38.571 38.000 -0.258 0.000 1.392 109 I HN 0.841 nan 8.210 nan 0.000 0.545 110 E N 6.020 126.176 120.200 -0.074 0.000 2.110 110 E HA 0.462 4.811 4.350 -0.002 0.000 0.193 110 E C -0.240 176.440 176.600 0.133 0.000 0.950 110 E CA 0.987 57.420 56.400 0.056 0.000 0.840 110 E CB 0.352 30.080 29.700 0.046 0.000 0.809 110 E HN 0.709 nan 8.360 nan 0.000 0.465 111 A N -0.634 122.264 122.820 0.130 0.000 2.599 111 A HA 0.689 5.008 4.320 -0.002 0.000 0.290 111 A C -1.559 176.127 177.584 0.171 0.000 1.101 111 A CA -0.679 51.466 52.037 0.180 0.000 0.674 111 A CB 1.009 20.089 19.000 0.133 0.000 1.277 111 A HN 0.075 nan 8.150 nan 0.000 0.419 112 I N 0.663 121.283 120.570 0.084 0.000 2.512 112 I HA 0.416 4.585 4.170 -0.002 0.000 0.287 112 I C -1.552 174.512 176.117 -0.088 0.000 1.069 112 I CA -0.219 61.127 61.300 0.077 0.000 1.056 112 I CB 1.726 39.763 38.000 0.061 0.000 1.229 112 I HN 0.667 nan 8.210 nan 0.000 0.429 113 Y N 4.255 124.661 120.300 0.177 0.000 2.528 113 Y HA 0.667 5.216 4.550 -0.002 0.000 0.335 113 Y C 0.104 176.135 175.900 0.218 0.000 1.093 113 Y CA -0.730 57.468 58.100 0.163 0.000 1.134 113 Y CB 1.944 40.483 38.460 0.133 0.000 1.253 113 Y HN 0.459 nan 8.280 nan 0.000 0.478 114 R N 2.081 122.788 120.500 0.344 0.000 2.502 114 R HA 0.642 4.981 4.340 -0.002 0.000 0.300 114 R C -2.487 174.000 176.300 0.313 0.000 0.984 114 R CA -0.595 55.693 56.100 0.314 0.000 0.882 114 R CB 0.696 31.115 30.300 0.199 0.000 1.180 114 R HN 0.631 nan 8.270 nan 0.000 0.444 115 L N 3.243 124.695 121.223 0.382 0.000 2.325 115 L HA 0.435 4.774 4.340 -0.002 0.000 0.278 115 L C -0.123 176.899 176.870 0.252 0.000 1.023 115 L CA -0.492 54.513 54.840 0.276 0.000 0.811 115 L CB 1.801 44.019 42.059 0.264 0.000 1.249 115 L HN 0.645 nan 8.230 nan 0.000 0.431 116 E N 3.333 123.637 120.200 0.173 0.000 2.318 116 E HA 0.281 4.630 4.350 -0.002 0.000 0.265 116 E C -1.800 174.877 176.600 0.129 0.000 1.069 116 E CA -2.061 54.434 56.400 0.160 0.000 0.893 116 E CB 0.305 30.077 29.700 0.121 0.000 1.076 116 E HN 0.272 nan 8.360 nan 0.000 0.414 117 P HA -0.261 nan 4.420 nan 0.000 0.216 117 P C 1.308 178.668 177.300 0.100 0.000 1.154 117 P CA 2.927 66.130 63.100 0.172 0.000 0.865 117 P CB 0.039 31.855 31.700 0.193 0.000 0.789 118 K N 0.189 120.639 120.400 0.084 0.000 2.063 118 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 118 K C 1.712 178.331 176.600 0.032 0.000 1.048 118 K CA 2.163 58.485 56.287 0.058 0.000 0.928 118 K CB -1.958 30.576 32.500 0.055 0.000 0.713 118 K HN 0.233 nan 8.250 nan 0.000 0.442 119 D N -0.153 120.269 120.400 0.037 0.000 2.351 119 D HA -0.020 4.619 4.640 -0.002 0.000 0.216 119 D C 1.386 177.684 176.300 -0.004 0.000 0.968 119 D CA 0.892 54.914 54.000 0.038 0.000 0.899 119 D CB 0.218 41.055 40.800 0.062 0.000 0.907 119 D HN 0.498 nan 8.370 nan 0.000 0.514 120 L N -0.305 120.825 121.223 -0.154 0.000 2.701 120 L HA 0.145 4.484 4.340 -0.002 0.000 0.238 120 L C 1.951 178.412 176.870 -0.681 0.000 1.106 120 L CA -0.036 54.502 54.840 -0.504 0.000 0.898 120 L CB 0.291 41.805 42.059 -0.909 0.000 1.188 120 L HN -0.229 nan 8.230 nan 0.000 0.508 121 E N 0.557 120.600 120.200 -0.261 0.000 2.114 121 E HA -0.296 4.053 4.350 -0.002 0.000 0.199 121 E C 1.853 178.346 176.600 -0.178 0.000 1.008 121 E CA 1.902 58.251 56.400 -0.084 0.000 0.810 121 E CB -0.161 29.563 29.700 0.040 0.000 0.739 121 E HN 0.381 nan 8.360 nan 0.000 0.456 122 F N 0.323 120.074 119.950 -0.332 0.000 2.063 122 F HA -0.318 4.208 4.527 -0.001 0.000 0.298 122 F C 1.809 177.206 175.800 -0.672 0.000 1.109 122 F CA 1.764 59.502 58.000 -0.437 0.000 1.212 122 F CB -0.695 38.025 39.000 -0.466 0.000 0.973 122 F HN 0.073 nan 8.300 nan 0.000 0.480 123 Y N -1.701 117.935 120.300 -1.107 0.000 2.263 123 Y HA -0.216 4.333 4.550 -0.001 0.000 0.292 123 Y C 2.370 177.375 175.900 -1.492 0.000 1.130 123 Y CA 1.452 58.560 58.100 -1.654 0.000 1.179 123 Y CB -0.666 36.721 38.460 -1.789 0.000 0.998 123 Y HN 0.039 nan 8.280 nan 0.000 0.532 124 Y N 0.136 120.021 120.300 -0.692 0.000 2.224 124 Y HA -0.238 4.310 4.550 -0.002 0.000 0.289 124 Y C 2.047 177.825 175.900 -0.204 0.000 1.146 124 Y CA 0.823 58.756 58.100 -0.277 0.000 1.182 124 Y CB -0.974 37.438 38.460 -0.080 0.000 0.983 124 Y HN 0.161 nan 8.280 nan 0.000 0.524 125 D N -0.265 120.057 120.400 -0.129 0.000 2.097 125 D HA -0.112 4.527 4.640 -0.002 0.000 0.197 125 D C 2.413 178.626 176.300 -0.145 0.000 0.984 125 D CA 2.122 56.065 54.000 -0.094 0.000 0.826 125 D CB -0.241 40.502 40.800 -0.095 0.000 0.973 125 D HN 0.330 nan 8.370 nan 0.000 0.460 126 K N 1.024 121.185 120.400 -0.398 0.000 2.001 126 K HA -0.178 4.141 4.320 -0.002 0.000 0.214 126 K C 2.070 178.679 176.600 0.016 0.000 1.050 126 K CA 1.590 57.688 56.287 -0.316 0.000 0.934 126 K CB -1.804 30.313 32.500 -0.638 0.000 0.718 126 K HN 0.211 nan 8.250 nan 0.000 0.443 127 W N 0.966 122.263 121.300 -0.006 0.000 2.342 127 W HA -0.076 4.584 4.660 -0.000 0.000 0.297 127 W C 2.205 178.793 176.519 0.116 0.000 1.213 127 W CA 0.959 58.351 57.345 0.077 0.000 1.251 127 W CB -0.949 28.579 29.460 0.115 0.000 1.136 127 W HN 0.681 nan 8.180 nan 0.000 0.526 128 E N 0.359 120.738 120.200 0.298 0.000 2.072 128 E HA -0.221 4.128 4.350 -0.002 0.000 0.191 128 E C 2.367 179.118 176.600 0.252 0.000 0.985 128 E CA 1.484 58.019 56.400 0.225 0.000 0.801 128 E CB -0.123 29.654 29.700 0.128 0.000 0.750 128 E HN 0.130 nan 8.360 nan 0.000 0.452 129 R N 0.395 120.997 120.500 0.171 0.000 2.070 129 R HA -0.188 4.151 4.340 -0.002 0.000 0.233 129 R C 2.594 178.990 176.300 0.161 0.000 1.137 129 R CA 2.519 58.700 56.100 0.135 0.000 0.945 129 R CB -0.358 29.984 30.300 0.070 0.000 0.845 129 R HN 0.044 nan 8.270 nan 0.000 0.430 130 K N 0.215 120.725 120.400 0.182 0.000 2.097 130 K HA -0.199 4.120 4.320 -0.002 0.000 0.206 130 K C 1.506 178.225 176.600 0.198 0.000 1.049 130 K CA 1.596 57.986 56.287 0.171 0.000 0.933 130 K CB -1.431 31.184 32.500 0.192 0.000 0.717 130 K HN 0.579 nan 8.250 nan 0.000 0.442 131 W N 0.331 121.676 121.300 0.076 0.000 2.309 131 W HA -0.238 4.421 4.660 -0.002 0.000 0.326 131 W C 2.651 179.201 176.519 0.052 0.000 1.222 131 W CA 3.764 61.135 57.345 0.043 0.000 1.237 131 W CB -0.984 28.476 29.460 0.001 0.000 1.180 131 W HN 0.513 nan 8.180 nan 0.000 0.456 132 Y N 0.220 120.525 120.300 0.009 0.000 2.030 132 Y HA -0.311 4.238 4.550 -0.002 0.000 0.272 132 Y C 2.630 178.511 175.900 -0.032 0.000 1.185 132 Y CA 3.564 61.572 58.100 -0.153 0.000 1.120 132 Y CB -1.957 36.569 38.460 0.110 0.000 0.955 132 Y HN 0.239 nan 8.280 nan 0.000 0.495 133 S N -0.062 115.646 115.700 0.014 0.000 2.369 133 S HA -0.274 4.195 4.470 -0.002 0.000 0.225 133 S C 1.510 176.092 174.600 -0.029 0.000 1.043 133 S CA 2.065 60.268 58.200 0.005 0.000 1.074 133 S CB -1.074 62.146 63.200 0.033 0.000 0.962 133 S HN 0.736 nan 8.310 nan 0.000 0.433 134 D N 0.802 121.182 120.400 -0.034 0.000 2.420 134 D HA 0.208 4.847 4.640 -0.002 0.000 0.233 134 D C 1.052 177.299 176.300 -0.088 0.000 1.017 134 D CA 1.026 55.001 54.000 -0.042 0.000 0.951 134 D CB -0.570 40.222 40.800 -0.013 0.000 0.877 134 D HN 0.624 nan 8.370 nan 0.000 0.528 135 G N 1.093 109.819 108.800 -0.124 0.000 2.303 135 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 135 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 135 G C -0.252 174.514 174.900 -0.222 0.000 1.106 135 G CA -0.295 44.696 45.100 -0.180 0.000 0.900 135 G HN 0.396 nan 8.290 nan 0.000 0.495 136 H N -2.971 115.666 119.070 -0.721 0.000 2.692 136 H HA -0.083 4.472 4.556 -0.002 0.000 0.316 136 H C 1.121 176.157 175.328 -0.487 0.000 1.176 136 H CA 2.212 57.555 56.048 -1.176 0.000 1.142 136 H CB -2.054 27.211 29.762 -0.828 0.000 1.475 136 H HN 1.760 nan 8.280 nan 0.000 0.423 137 K N 1.114 121.383 120.400 -0.218 0.000 2.235 137 K HA 0.427 4.746 4.320 -0.002 0.000 0.266 137 K C 0.181 176.901 176.600 0.200 0.000 0.980 137 K CA -0.570 55.740 56.287 0.037 0.000 0.849 137 K CB 1.122 33.632 32.500 0.017 0.000 1.098 137 K HN 0.228 nan 8.250 nan 0.000 0.445 138 D N 1.006 121.572 120.400 0.277 0.000 2.419 138 D HA 0.088 4.727 4.640 -0.002 0.000 0.236 138 D C 0.138 176.536 176.300 0.163 0.000 1.165 138 D CA 0.404 54.574 54.000 0.284 0.000 0.882 138 D CB 0.597 41.556 40.800 0.265 0.000 1.201 138 D HN 0.526 nan 8.370 nan 0.000 0.443 139 I N 1.448 122.084 120.570 0.111 0.000 2.321 139 I HA 0.103 4.272 4.170 -0.002 0.000 0.291 139 I C 0.880 176.960 176.117 -0.062 0.000 0.998 139 I CA -0.442 60.867 61.300 0.014 0.000 1.227 139 I CB 0.792 38.766 38.000 -0.043 0.000 1.368 139 I HN 0.153 nan 8.210 nan 0.000 0.466 140 N N 5.964 124.608 118.700 -0.093 0.000 2.466 140 N HA -0.013 4.726 4.740 -0.002 0.000 0.263 140 N C -0.013 175.374 175.510 -0.205 0.000 1.178 140 N CA -0.067 52.877 53.050 -0.176 0.000 0.983 140 N CB 0.029 38.410 38.487 -0.175 0.000 1.331 140 N HN 0.576 nan 8.380 nan 0.000 0.500 141 N N 2.089 120.678 118.700 -0.184 0.000 2.614 141 N HA -0.113 4.626 4.740 -0.002 0.000 0.276 141 N C -2.680 172.732 175.510 -0.163 0.000 1.119 141 N CA 0.040 52.992 53.050 -0.163 0.000 0.742 141 N CB -0.094 38.275 38.487 -0.197 0.000 0.900 141 N HN 0.447 nan 8.380 nan 0.000 0.549 142 P HA 0.199 nan 4.420 nan 0.000 0.274 142 P C -0.461 176.786 177.300 -0.088 0.000 1.231 142 P CA 0.005 62.979 63.100 -0.210 0.000 0.790 142 P CB 0.782 32.166 31.700 -0.527 0.000 0.951 143 K N 2.072 122.509 120.400 0.062 0.000 2.156 143 K HA 0.560 4.879 4.320 -0.002 0.000 0.250 143 K C -0.042 176.577 176.600 0.032 0.000 0.955 143 K CA -0.864 55.475 56.287 0.088 0.000 0.855 143 K CB 1.558 34.099 32.500 0.068 0.000 1.101 143 K HN 0.456 nan 8.250 nan 0.000 0.434 144 I N 3.480 124.047 120.570 -0.005 0.000 2.354 144 I HA 0.195 4.364 4.170 -0.002 0.000 0.286 144 I C -2.263 173.843 176.117 -0.018 0.000 1.007 144 I CA -2.429 58.673 61.300 -0.331 0.000 1.167 144 I CB 1.689 39.470 38.000 -0.365 0.000 1.320 144 I HN 0.150 nan 8.210 nan 0.000 0.458 145 P HA -0.031 nan 4.420 nan 0.000 0.264 145 P C 1.024 178.399 177.300 0.125 0.000 1.183 145 P CA 0.017 63.173 63.100 0.093 0.000 0.763 145 P CB 0.785 32.575 31.700 0.151 0.000 0.807 146 V N 3.675 123.642 119.914 0.087 0.000 2.490 146 V HA -0.245 3.874 4.120 -0.002 0.000 0.250 146 V C 2.331 178.433 176.094 0.013 0.000 1.061 146 V CA 1.826 64.175 62.300 0.082 0.000 1.064 146 V CB -0.889 30.928 31.823 -0.009 0.000 0.670 146 V HN 0.673 nan 8.190 nan 0.000 0.461 147 K N -0.630 119.790 120.400 0.034 0.000 2.026 147 K HA -0.254 4.065 4.320 -0.002 0.000 0.208 147 K C 2.243 178.860 176.600 0.028 0.000 1.048 147 K CA 2.093 58.390 56.287 0.016 0.000 0.929 147 K CB -0.379 32.153 32.500 0.054 0.000 0.713 147 K HN 0.508 nan 8.250 nan 0.000 0.439 148 Y N 1.156 121.455 120.300 -0.002 0.000 2.128 148 Y HA -0.275 4.274 4.550 -0.001 0.000 0.284 148 Y C 1.914 177.785 175.900 -0.049 0.000 1.154 148 Y CA 1.733 59.862 58.100 0.048 0.000 1.149 148 Y CB -0.223 38.263 38.460 0.043 0.000 0.976 148 Y HN -0.134 nan 8.280 nan 0.000 0.505 149 V N 0.614 120.498 119.914 -0.050 0.000 2.287 149 V HA -0.402 3.717 4.120 -0.002 0.000 0.248 149 V C 2.359 178.172 176.094 -0.468 0.000 1.053 149 V CA 2.424 64.518 62.300 -0.343 0.000 1.027 149 V CB -0.700 30.815 31.823 -0.513 0.000 0.646 149 V HN 0.495 nan 8.190 nan 0.000 0.447 150 M N -0.618 118.646 119.600 -0.560 0.000 2.159 150 M HA -0.181 4.298 4.480 -0.002 0.000 0.263 150 M C 2.077 178.132 176.300 -0.409 0.000 1.063 150 M CA 1.794 56.584 55.300 -0.849 0.000 1.110 150 M CB -0.434 31.844 32.600 -0.537 0.000 1.374 150 M HN 0.389 nan 8.290 nan 0.000 0.411 151 E N -1.343 118.693 120.200 -0.273 0.000 2.385 151 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 151 E C 1.192 177.537 176.600 -0.424 0.000 1.013 151 E CA 0.643 56.873 56.400 -0.285 0.000 0.866 151 E CB 0.175 29.708 29.700 -0.278 0.000 0.832 151 E HN 0.601 nan 8.360 nan 0.000 0.500 152 H N -1.004 117.836 119.070 -0.384 0.000 2.729 152 H HA 0.215 4.770 4.556 -0.002 0.000 0.263 152 H C 0.939 176.168 175.328 -0.165 0.000 0.961 152 H CA 0.426 56.261 56.048 -0.355 0.000 1.217 152 H CB 0.747 30.120 29.762 -0.648 0.000 1.447 152 H HN 0.053 nan 8.280 nan 0.000 0.496 153 G N -0.415 108.389 108.800 0.007 0.000 2.525 153 G HA2 0.354 4.313 3.960 -0.002 0.000 0.287 153 G HA3 0.354 4.313 3.960 -0.002 0.000 0.287 153 G C -0.483 174.550 174.900 0.221 0.000 1.350 153 G CA -0.384 44.805 45.100 0.149 0.000 1.039 153 G HN 0.146 nan 8.290 nan 0.000 0.513 154 T N 0.225 114.929 114.554 0.249 0.000 2.779 154 T HA 0.321 4.670 4.350 -0.002 0.000 0.280 154 T C 0.046 174.801 174.700 0.091 0.000 0.987 154 T CA -0.465 61.731 62.100 0.161 0.000 0.966 154 T CB 1.213 70.139 68.868 0.097 0.000 0.933 154 T HN 0.453 nan 8.240 nan 0.000 0.442 155 K N 4.551 124.905 120.400 -0.075 0.000 2.315 155 K HA 0.193 4.512 4.320 -0.002 0.000 0.291 155 K C 1.140 177.583 176.600 -0.261 0.000 1.074 155 K CA -0.179 55.784 56.287 -0.539 0.000 0.936 155 K CB -0.018 32.175 32.500 -0.512 0.000 1.049 155 K HN 0.683 nan 8.250 nan 0.000 0.471 156 I N 1.796 122.243 120.570 -0.204 0.000 3.860 156 I HA 0.215 4.383 4.170 -0.002 0.000 0.319 156 I C -0.087 176.027 176.117 -0.005 0.000 1.279 156 I CA -0.459 60.800 61.300 -0.069 0.000 1.220 156 I CB -0.103 37.885 38.000 -0.020 0.000 1.027 156 I HN 0.522 nan 8.210 nan 0.000 0.428 157 Y N 0.000 120.174 120.300 -0.210 0.000 2.660 157 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 157 Y CA 0.000 58.003 58.100 -0.161 0.000 1.940 157 Y CB 0.000 38.386 38.460 -0.124 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758