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 3fbk_1_B DATA FIRST_RESID 31 DATA SEQUENCE VQGAGQLRLS IDAQDRVLLL HIIEGKGLIS KQPGTCDPYV KISLIPEDSR DATA SEQUENCE LRHQKTQTVP DCRDPAFHEH FFFPVQEEDD QKRLLVTVWN RASQSRQSGL DATA SEQUENCE IGCXSFGVKS LLTXXXEISG WYYLLGEHLG RTKHLKVARR R 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.062 176.094 -0.053 0.000 1.182 31 V CA 0.000 62.274 62.300 -0.044 0.000 1.235 31 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 32 Q N 4.017 123.783 119.800 -0.055 0.000 2.062 32 Q HA 0.368 4.694 4.340 -0.023 0.000 0.196 32 Q C 1.235 177.191 176.000 -0.072 0.000 0.967 32 Q CA 1.819 57.581 55.803 -0.068 0.000 0.832 32 Q CB 0.250 28.941 28.738 -0.080 0.000 0.899 32 Q HN 0.982 nan 8.270 nan 0.000 0.442 33 G N -0.893 107.867 108.800 -0.067 0.000 2.468 33 G HA2 0.530 4.477 3.960 -0.023 0.000 0.315 33 G HA3 0.530 4.477 3.960 -0.023 0.000 0.315 33 G C -0.401 174.502 174.900 0.006 0.000 1.203 33 G CA 0.004 45.082 45.100 -0.037 0.000 0.962 33 G HN 0.227 nan 8.290 nan 0.000 0.476 34 A N 1.756 124.589 122.820 0.021 0.000 2.415 34 A HA 0.719 5.025 4.320 -0.023 0.000 0.248 34 A C 1.242 178.855 177.584 0.047 0.000 1.299 34 A CA 0.684 52.728 52.037 0.011 0.000 0.899 34 A CB -0.487 18.495 19.000 -0.030 0.000 0.997 34 A HN 2.167 nan 8.150 nan 0.000 0.506 35 G N -1.081 107.779 108.800 0.101 0.000 2.343 35 G HA2 0.282 4.228 3.960 -0.023 0.000 0.465 35 G HA3 0.282 4.228 3.960 -0.023 0.000 0.465 35 G C -1.454 173.551 174.900 0.176 0.000 1.282 35 G CA -0.910 44.262 45.100 0.121 0.000 0.996 35 G HN 0.400 nan 8.290 nan 0.000 0.521 36 Q N -1.290 118.617 119.800 0.178 0.000 2.394 36 Q HA 0.821 5.147 4.340 -0.023 0.000 0.273 36 Q C -0.793 175.439 176.000 0.386 0.000 1.089 36 Q CA -0.706 55.242 55.803 0.241 0.000 0.812 36 Q CB 2.694 31.526 28.738 0.157 0.000 1.353 36 Q HN 0.865 nan 8.270 nan 0.000 0.438 37 L N 0.774 122.174 121.223 0.295 0.000 2.386 37 L HA 0.590 4.916 4.340 -0.023 0.000 0.271 37 L C -1.335 175.433 176.870 -0.171 0.000 0.993 37 L CA -0.447 54.447 54.840 0.090 0.000 0.819 37 L CB 1.866 43.950 42.059 0.043 0.000 1.294 37 L HN 0.594 nan 8.230 nan 0.000 0.414 38 R N 4.829 124.926 120.500 -0.671 0.000 2.255 38 R HA 0.746 5.072 4.340 -0.023 0.000 0.326 38 R C -1.581 174.406 176.300 -0.522 0.000 0.986 38 R CA -0.521 54.994 56.100 -0.975 0.000 0.847 38 R CB 0.677 29.921 30.300 -1.761 0.000 1.111 38 R HN 0.680 nan 8.270 nan 0.000 0.452 39 L N 0.100 121.126 121.223 -0.328 0.000 2.502 39 L HA 0.699 5.025 4.340 -0.023 0.000 0.253 39 L C -1.020 175.716 176.870 -0.224 0.000 1.070 39 L CA -0.807 53.858 54.840 -0.293 0.000 0.871 39 L CB 1.881 43.789 42.059 -0.251 0.000 1.487 39 L HN 0.395 nan 8.230 nan 0.000 0.408 40 S N -0.097 115.477 115.700 -0.210 0.000 2.540 40 S HA 0.899 5.355 4.470 -0.023 0.000 0.275 40 S C -1.334 173.156 174.600 -0.183 0.000 1.123 40 S CA -0.450 57.663 58.200 -0.145 0.000 0.907 40 S CB 0.914 64.096 63.200 -0.030 0.000 1.081 40 S HN 0.658 nan 8.310 nan 0.000 0.476 41 I N 3.235 123.664 120.570 -0.235 0.000 2.534 41 I HA 0.458 4.615 4.170 -0.023 0.000 0.288 41 I C -1.437 174.572 176.117 -0.180 0.000 1.077 41 I CA -0.607 60.534 61.300 -0.264 0.000 1.051 41 I CB 2.246 39.960 38.000 -0.477 0.000 1.234 41 I HN 0.550 nan 8.210 nan 0.000 0.425 42 D N 4.637 124.964 120.400 -0.121 0.000 2.732 42 D HA 0.735 5.361 4.640 -0.023 0.000 0.229 42 D C -1.246 175.025 176.300 -0.048 0.000 1.152 42 D CA -0.286 53.672 54.000 -0.070 0.000 0.854 42 D CB 2.487 43.266 40.800 -0.036 0.000 1.590 42 D HN 0.612 nan 8.370 nan 0.000 0.468 43 A N 2.738 125.542 122.820 -0.026 0.000 2.317 43 A HA 0.661 4.968 4.320 -0.023 0.000 0.327 43 A C -0.807 176.791 177.584 0.024 0.000 1.178 43 A CA -0.572 51.466 52.037 0.002 0.000 0.817 43 A CB 1.433 20.432 19.000 -0.003 0.000 1.189 43 A HN 0.337 nan 8.150 nan 0.000 0.489 44 Q N 1.973 121.803 119.800 0.049 0.000 2.533 44 Q HA 0.260 4.586 4.340 -0.023 0.000 0.251 44 Q C -1.469 174.566 176.000 0.059 0.000 0.966 44 Q CA -0.117 55.719 55.803 0.056 0.000 0.714 44 Q CB 1.068 29.853 28.738 0.078 0.000 1.284 44 Q HN 0.847 nan 8.270 nan 0.000 0.478 45 D N 2.892 123.318 120.400 0.043 0.000 2.812 45 D HA -0.214 4.412 4.640 -0.023 0.000 0.237 45 D C -0.225 176.105 176.300 0.050 0.000 1.162 45 D CA 0.961 54.986 54.000 0.040 0.000 0.740 45 D CB -0.509 40.312 40.800 0.035 0.000 1.000 45 D HN 0.734 nan 8.370 nan 0.000 0.416 46 R N -2.540 117.991 120.500 0.051 0.000 3.641 46 R HA -0.212 4.114 4.340 -0.023 0.000 0.286 46 R C -0.676 175.677 176.300 0.088 0.000 1.153 46 R CA 0.855 56.992 56.100 0.062 0.000 0.775 46 R CB -1.695 28.638 30.300 0.054 0.000 1.215 46 R HN 0.223 nan 8.270 nan 0.000 0.474 47 V N 1.780 121.754 119.914 0.099 0.000 2.447 47 V HA 0.321 4.427 4.120 -0.023 0.000 0.292 47 V C 0.392 176.569 176.094 0.139 0.000 1.021 47 V CA -0.645 61.743 62.300 0.147 0.000 0.850 47 V CB 1.907 33.831 31.823 0.169 0.000 1.005 47 V HN 0.122 nan 8.190 nan 0.000 0.426 48 L N 5.486 126.798 121.223 0.149 0.000 2.319 48 L HA 0.415 4.742 4.340 -0.023 0.000 0.280 48 L C -0.359 176.530 176.870 0.032 0.000 1.099 48 L CA -0.404 54.479 54.840 0.071 0.000 0.828 48 L CB 1.088 43.173 42.059 0.043 0.000 1.150 48 L HN 0.454 nan 8.230 nan 0.000 0.442 49 L N 5.828 127.010 121.223 -0.069 0.000 2.277 49 L HA 0.489 4.816 4.340 -0.023 0.000 0.284 49 L C -0.822 175.948 176.870 -0.167 0.000 1.028 49 L CA -0.184 54.509 54.840 -0.244 0.000 0.835 49 L CB 0.946 42.875 42.059 -0.216 0.000 1.215 49 L HN 0.332 nan 8.230 nan 0.000 0.425 50 L N 5.289 126.436 121.223 -0.127 0.000 2.317 50 L HA 0.487 4.814 4.340 -0.023 0.000 0.281 50 L C -0.216 176.684 176.870 0.050 0.000 1.024 50 L CA -0.204 54.607 54.840 -0.048 0.000 0.810 50 L CB 1.395 43.438 42.059 -0.026 0.000 1.240 50 L HN 0.584 nan 8.230 nan 0.000 0.427 51 H N 3.496 122.485 119.070 -0.136 0.000 2.792 51 H HA 0.446 4.988 4.556 -0.023 0.000 0.298 51 H C -1.064 174.147 175.328 -0.195 0.000 1.042 51 H CA -0.948 54.951 56.048 -0.248 0.000 1.300 51 H CB 0.968 30.566 29.762 -0.274 0.000 1.431 51 H HN 0.451 nan 8.280 nan 0.000 0.496 52 I N 7.162 127.723 120.570 -0.014 0.000 2.308 52 I HA 0.009 4.166 4.170 -0.023 0.000 0.293 52 I C 0.911 176.908 176.117 -0.201 0.000 1.078 52 I CA 0.250 61.474 61.300 -0.126 0.000 1.292 52 I CB 0.436 38.395 38.000 -0.068 0.000 1.423 52 I HN 0.666 nan 8.210 nan 0.000 0.493 53 I N 4.841 125.144 120.570 -0.446 0.000 2.272 53 I HA 0.011 4.168 4.170 -0.023 0.000 0.235 53 I C 0.688 176.549 176.117 -0.427 0.000 1.071 53 I CA 0.731 61.679 61.300 -0.586 0.000 1.374 53 I CB -0.005 37.581 38.000 -0.690 0.000 1.121 53 I HN 0.610 nan 8.210 nan 0.000 0.420 54 E N -0.151 119.865 120.200 -0.306 0.000 2.437 54 E HA 0.598 4.935 4.350 -0.023 0.000 0.280 54 E C -0.944 175.646 176.600 -0.017 0.000 1.044 54 E CA -1.053 55.261 56.400 -0.142 0.000 0.826 54 E CB 1.619 31.216 29.700 -0.171 0.000 1.358 54 E HN 0.102 nan 8.360 nan 0.000 0.459 55 G N 0.147 109.028 108.800 0.135 0.000 2.537 55 G HA2 0.618 4.565 3.960 -0.023 0.000 0.308 55 G HA3 0.618 4.565 3.960 -0.023 0.000 0.308 55 G C -1.500 173.589 174.900 0.315 0.000 1.237 55 G CA -0.774 44.483 45.100 0.263 0.000 0.968 55 G HN 0.465 nan 8.290 nan 0.000 0.481 56 K N -0.514 120.086 120.400 0.334 0.000 2.523 56 K HA 0.506 4.813 4.320 -0.023 0.000 0.257 56 K C 0.423 177.077 176.600 0.089 0.000 0.932 56 K CA -0.109 56.282 56.287 0.172 0.000 0.812 56 K CB 1.539 34.056 32.500 0.028 0.000 1.326 56 K HN 1.550 nan 8.250 nan 0.000 0.433 57 G N 3.409 112.232 108.800 0.039 0.000 2.341 57 G HA2 -0.260 3.687 3.960 -0.023 0.000 0.292 57 G HA3 -0.260 3.687 3.960 -0.023 0.000 0.292 57 G C 0.032 174.959 174.900 0.044 0.000 1.021 57 G CA 0.502 45.618 45.100 0.027 0.000 0.905 57 G HN 0.448 nan 8.290 nan 0.000 0.508 58 L N -0.157 121.100 121.223 0.056 0.000 2.540 58 L HA 0.178 4.504 4.340 -0.023 0.000 0.276 58 L C 0.731 177.619 176.870 0.031 0.000 1.212 58 L CA -0.041 54.830 54.840 0.052 0.000 0.893 58 L CB 0.313 42.410 42.059 0.063 0.000 1.138 58 L HN 0.049 nan 8.230 nan 0.000 0.491 59 I N 2.965 123.547 120.570 0.019 0.000 2.382 59 I HA 0.202 4.359 4.170 -0.023 0.000 0.286 59 I C 0.007 176.122 176.117 -0.004 0.000 1.002 59 I CA -0.164 61.140 61.300 0.007 0.000 1.135 59 I CB 1.575 39.576 38.000 0.001 0.000 1.288 59 I HN 0.558 nan 8.210 nan 0.000 0.448 60 S N 6.238 121.940 115.700 0.003 0.000 2.530 60 S HA 0.358 4.814 4.470 -0.023 0.000 0.322 60 S C 0.803 175.404 174.600 0.002 0.000 1.085 60 S CA -0.854 57.346 58.200 0.001 0.000 1.096 60 S CB 1.868 65.079 63.200 0.018 0.000 0.988 60 S HN 0.622 nan 8.310 nan 0.000 0.466 61 K N 2.599 122.995 120.400 -0.006 0.000 2.439 61 K HA -0.029 4.277 4.320 -0.023 0.000 0.197 61 K C -0.042 176.563 176.600 0.008 0.000 1.041 61 K CA 0.494 56.780 56.287 -0.002 0.000 0.970 61 K CB -0.268 32.226 32.500 -0.011 0.000 0.773 61 K HN 0.716 nan 8.250 nan 0.000 0.479 62 Q N 3.003 122.813 119.800 0.016 0.000 2.314 62 Q HA 0.198 4.525 4.340 -0.023 0.000 0.258 62 Q C -2.161 173.855 176.000 0.026 0.000 0.954 62 Q CA -1.977 53.842 55.803 0.026 0.000 0.890 62 Q CB 0.803 29.565 28.738 0.041 0.000 1.210 62 Q HN 0.181 nan 8.270 nan 0.000 0.410 63 P HA 0.244 nan 4.420 nan 0.000 0.282 63 P C -0.115 177.202 177.300 0.028 0.000 1.262 63 P CA 0.275 63.389 63.100 0.023 0.000 0.773 63 P CB 1.064 32.776 31.700 0.020 0.000 0.879 64 G N 2.293 111.109 108.800 0.027 0.000 2.316 64 G HA2 0.071 4.017 3.960 -0.023 0.000 0.349 64 G HA3 0.071 4.017 3.960 -0.023 0.000 0.349 64 G C -0.461 174.459 174.900 0.034 0.000 1.274 64 G CA -0.271 44.848 45.100 0.031 0.000 1.018 64 G HN 0.738 nan 8.290 nan 0.000 0.486 65 T N -2.439 112.138 114.554 0.039 0.000 2.856 65 T HA 0.423 4.759 4.350 -0.023 0.000 0.306 65 T C 0.522 175.254 174.700 0.053 0.000 1.062 65 T CA 0.420 62.546 62.100 0.042 0.000 1.083 65 T CB 1.323 70.217 68.868 0.044 0.000 0.984 65 T HN 1.849 nan 8.240 nan 0.000 0.542 66 C N 3.291 122.623 119.300 0.053 0.000 2.251 66 C HA 0.444 4.891 4.460 -0.023 0.000 0.323 66 C C -0.728 174.312 174.990 0.083 0.000 1.241 66 C CA -0.669 58.388 59.018 0.065 0.000 1.601 66 C CB -1.368 26.403 27.740 0.053 0.000 2.251 66 C HN 0.868 nan 8.230 nan 0.000 0.488 67 D N 8.813 129.281 120.400 0.114 0.000 2.412 67 D HA 0.269 4.896 4.640 -0.023 0.000 0.276 67 D C -2.537 173.897 176.300 0.223 0.000 1.196 67 D CA -0.699 53.391 54.000 0.151 0.000 0.905 67 D CB 1.441 42.328 40.800 0.144 0.000 1.081 67 D HN 0.499 nan 8.370 nan 0.000 0.502 68 P HA 0.273 nan 4.420 nan 0.000 0.284 68 P C -1.045 176.546 177.300 0.485 0.000 1.258 68 P CA -0.364 62.905 63.100 0.282 0.000 0.824 68 P CB 1.097 32.952 31.700 0.258 0.000 1.038 69 Y N -1.247 119.230 120.300 0.293 0.000 2.597 69 Y HA 0.676 5.206 4.550 -0.033 0.000 0.340 69 Y C -1.684 174.229 175.900 0.022 0.000 1.097 69 Y CA -1.462 56.759 58.100 0.201 0.000 1.037 69 Y CB 0.693 39.259 38.460 0.176 0.000 1.305 69 Y HN 0.077 nan 8.280 nan 0.000 0.463 70 V N 2.536 122.398 119.914 -0.086 0.000 2.495 70 V HA 0.493 4.599 4.120 -0.023 0.000 0.298 70 V C -0.607 175.470 176.094 -0.028 0.000 1.031 70 V CA -0.986 61.188 62.300 -0.210 0.000 0.871 70 V CB 1.535 33.050 31.823 -0.514 0.000 0.988 70 V HN 0.776 nan 8.190 nan 0.000 0.432 71 K N 3.872 124.290 120.400 0.031 0.000 2.292 71 K HA 0.727 5.033 4.320 -0.023 0.000 0.257 71 K C -1.634 174.909 176.600 -0.096 0.000 0.940 71 K CA -0.680 55.640 56.287 0.055 0.000 0.811 71 K CB 1.597 34.254 32.500 0.262 0.000 1.120 71 K HN 0.544 nan 8.250 nan 0.000 0.428 72 I N 2.625 123.093 120.570 -0.169 0.000 2.441 72 I HA 0.347 4.503 4.170 -0.023 0.000 0.295 72 I C -0.315 175.749 176.117 -0.088 0.000 0.994 72 I CA 0.037 61.225 61.300 -0.187 0.000 1.144 72 I CB 1.945 39.793 38.000 -0.254 0.000 1.314 72 I HN 0.783 nan 8.210 nan 0.000 0.445 73 S N 5.096 120.676 115.700 -0.199 0.000 2.661 73 S HA 0.759 5.216 4.470 -0.023 0.000 0.268 73 S C -1.320 173.166 174.600 -0.191 0.000 1.162 73 S CA -1.079 57.042 58.200 -0.132 0.000 0.817 73 S CB 0.996 63.862 63.200 -0.557 0.000 1.141 73 S HN 0.389 nan 8.310 nan 0.000 0.477 74 L N 1.392 122.616 121.223 0.001 0.000 2.342 74 L HA 0.779 5.106 4.340 -0.023 0.000 0.271 74 L C -0.788 176.108 176.870 0.043 0.000 1.008 74 L CA -1.053 53.772 54.840 -0.025 0.000 0.818 74 L CB 1.674 43.765 42.059 0.054 0.000 1.296 74 L HN 0.860 nan 8.230 nan 0.000 0.427 75 I N 0.096 120.675 120.570 0.014 0.000 2.686 75 I HA 0.642 4.798 4.170 -0.023 0.000 0.295 75 I C -2.821 173.312 176.117 0.027 0.000 1.114 75 I CA -2.163 59.157 61.300 0.034 0.000 1.038 75 I CB 2.672 40.684 38.000 0.019 0.000 1.238 75 I HN 0.279 nan 8.210 nan 0.000 0.420 76 P HA 0.383 nan 4.420 nan 0.000 0.286 76 P C -1.325 176.015 177.300 0.065 0.000 1.261 76 P CA -0.074 63.056 63.100 0.050 0.000 0.821 76 P CB 1.705 33.429 31.700 0.039 0.000 1.013 77 E N 1.086 121.338 120.200 0.085 0.000 2.406 77 E HA 0.103 4.439 4.350 -0.023 0.000 0.297 77 E C -1.424 175.230 176.600 0.090 0.000 0.917 77 E CA -0.372 56.084 56.400 0.093 0.000 0.795 77 E CB 1.186 30.964 29.700 0.129 0.000 1.285 77 E HN 0.201 nan 8.360 nan 0.000 0.400 78 D N 2.857 123.292 120.400 0.059 0.000 2.713 78 D HA 0.239 4.865 4.640 -0.023 0.000 0.229 78 D C -1.396 174.914 176.300 0.018 0.000 1.136 78 D CA 0.450 54.474 54.000 0.041 0.000 1.010 78 D CB 0.091 40.909 40.800 0.030 0.000 1.084 78 D HN 0.241 nan 8.370 nan 0.000 0.495 79 S N 1.311 117.014 115.700 0.005 0.000 2.608 79 S HA 0.300 4.756 4.470 -0.023 0.000 0.285 79 S C -0.003 174.476 174.600 -0.201 0.000 1.108 79 S CA -0.717 57.447 58.200 -0.060 0.000 0.858 79 S CB 0.842 64.026 63.200 -0.026 0.000 1.077 79 S HN 0.305 nan 8.310 nan 0.000 0.450 80 R N 2.597 122.887 120.500 -0.350 0.000 2.437 80 R HA 0.311 4.638 4.340 -0.023 0.000 0.257 80 R C 1.350 177.400 176.300 -0.416 0.000 0.927 80 R CA -0.056 55.545 56.100 -0.832 0.000 1.078 80 R CB -0.062 29.853 30.300 -0.642 0.000 1.161 80 R HN 0.594 nan 8.270 nan 0.000 0.529 81 L N 0.490 121.597 121.223 -0.193 0.000 2.129 81 L HA -0.183 4.144 4.340 -0.023 0.000 0.212 81 L C 1.911 178.740 176.870 -0.068 0.000 1.087 81 L CA 1.690 56.471 54.840 -0.099 0.000 0.757 81 L CB -0.245 41.775 42.059 -0.066 0.000 0.896 81 L HN 0.132 nan 8.230 nan 0.000 0.434 82 R N -1.873 118.611 120.500 -0.027 0.000 2.297 82 R HA 0.106 4.433 4.340 -0.023 0.000 0.197 82 R C 0.273 176.623 176.300 0.084 0.000 0.943 82 R CA -0.151 55.914 56.100 -0.058 0.000 1.038 82 R CB -0.129 30.172 30.300 0.002 0.000 0.957 82 R HN 0.467 nan 8.270 nan 0.000 0.484 83 H N 1.250 120.350 119.070 0.050 0.000 2.815 83 H HA 0.085 4.625 4.556 -0.027 0.000 0.350 83 H C 0.036 175.407 175.328 0.071 0.000 1.080 83 H CA 0.209 56.328 56.048 0.117 0.000 1.433 83 H CB 0.672 30.485 29.762 0.085 0.000 1.432 83 H HN 0.039 nan 8.280 nan 0.000 0.592 84 Q N 2.020 121.934 119.800 0.190 0.000 2.389 84 Q HA 0.345 4.672 4.340 -0.023 0.000 0.277 84 Q C -1.030 174.959 176.000 -0.018 0.000 1.082 84 Q CA -1.060 54.813 55.803 0.116 0.000 0.810 84 Q CB 3.209 32.041 28.738 0.157 0.000 1.374 84 Q HN 0.635 nan 8.270 nan 0.000 0.422 85 K N -1.256 119.201 120.400 0.095 0.000 2.509 85 K HA 0.684 4.990 4.320 -0.023 0.000 0.266 85 K C -0.506 176.284 176.600 0.316 0.000 0.987 85 K CA -0.807 55.531 56.287 0.085 0.000 0.868 85 K CB 1.724 34.308 32.500 0.140 0.000 1.421 85 K HN 0.605 nan 8.250 nan 0.000 0.444 86 T N -2.100 112.622 114.554 0.279 0.000 2.852 86 T HA 0.177 4.513 4.350 -0.023 0.000 0.281 86 T C 0.247 175.118 174.700 0.286 0.000 0.993 86 T CA -0.725 61.605 62.100 0.383 0.000 0.933 86 T CB 0.712 69.683 68.868 0.172 0.000 1.187 86 T HN 0.732 nan 8.240 nan 0.000 0.559 87 Q N -0.253 119.734 119.800 0.312 0.000 2.471 87 Q HA 0.396 4.722 4.340 -0.023 0.000 0.223 87 Q C -0.881 175.318 176.000 0.332 0.000 1.045 87 Q CA -0.634 55.316 55.803 0.245 0.000 0.956 87 Q CB 0.010 28.881 28.738 0.221 0.000 1.249 87 Q HN 0.573 nan 8.270 nan 0.000 0.549 88 T N 1.356 116.050 114.554 0.234 0.000 2.744 88 T HA 0.334 4.670 4.350 -0.023 0.000 0.291 88 T C -0.609 174.226 174.700 0.225 0.000 0.957 88 T CA -0.665 61.612 62.100 0.295 0.000 1.002 88 T CB 0.945 69.925 68.868 0.188 0.000 0.919 88 T HN 0.409 nan 8.240 nan 0.000 0.468 89 V N 8.087 128.139 119.914 0.231 0.000 2.353 89 V HA 0.259 4.365 4.120 -0.023 0.000 0.264 89 V C -1.796 174.349 176.094 0.084 0.000 1.049 89 V CA -1.964 60.386 62.300 0.083 0.000 0.896 89 V CB 0.401 32.175 31.823 -0.081 0.000 1.025 89 V HN 0.703 nan 8.190 nan 0.000 0.475 90 P HA 0.086 nan 4.420 nan 0.000 0.271 90 P C 0.012 177.340 177.300 0.046 0.000 1.220 90 P CA 0.269 63.408 63.100 0.065 0.000 0.768 90 P CB 0.515 32.248 31.700 0.055 0.000 0.848 91 D N 1.039 121.470 120.400 0.051 0.000 2.803 91 D HA -0.210 4.416 4.640 -0.023 0.000 0.233 91 D C -1.327 174.989 176.300 0.028 0.000 1.182 91 D CA 0.714 54.737 54.000 0.039 0.000 0.726 91 D CB -1.349 39.470 40.800 0.032 0.000 0.987 91 D HN 0.497 nan 8.370 nan 0.000 0.412 92 C N 2.672 121.989 119.300 0.028 0.000 2.752 92 C HA 0.523 4.969 4.460 -0.023 0.000 0.360 92 C C 1.034 176.036 174.990 0.020 0.000 1.081 92 C CA -0.765 58.260 59.018 0.012 0.000 1.272 92 C CB 1.073 28.803 27.740 -0.016 0.000 1.754 92 C HN 0.533 nan 8.230 nan 0.000 0.483 93 R N 1.775 122.287 120.500 0.020 0.000 2.317 93 R HA 0.151 4.478 4.340 -0.023 0.000 0.208 93 R C -0.666 175.656 176.300 0.035 0.000 0.914 93 R CA 0.523 56.642 56.100 0.031 0.000 1.060 93 R CB 0.181 30.496 30.300 0.026 0.000 1.015 93 R HN 0.702 nan 8.270 nan 0.000 0.498 94 D N 1.290 121.700 120.400 0.018 0.000 2.772 94 D HA 0.112 4.738 4.640 -0.023 0.000 0.326 94 D C -2.553 173.729 176.300 -0.031 0.000 1.207 94 D CA -1.106 52.911 54.000 0.029 0.000 0.777 94 D CB 1.169 41.990 40.800 0.035 0.000 1.169 94 D HN 0.009 nan 8.370 nan 0.000 0.506 95 P HA 0.189 nan 4.420 nan 0.000 0.268 95 P C -0.719 176.285 177.300 -0.494 0.000 1.205 95 P CA -0.294 62.588 63.100 -0.363 0.000 0.771 95 P CB 1.256 32.614 31.700 -0.571 0.000 0.858 96 A N 3.232 125.795 122.820 -0.428 0.000 2.273 96 A HA 0.461 4.767 4.320 -0.023 0.000 0.320 96 A C 0.315 177.702 177.584 -0.328 0.000 1.358 96 A CA -0.564 51.303 52.037 -0.283 0.000 0.910 96 A CB -0.477 18.535 19.000 0.020 0.000 1.159 96 A HN 0.389 nan 8.150 nan 0.000 0.526 97 F N 0.824 120.734 119.950 -0.068 0.000 2.243 97 F HA 0.093 4.607 4.527 -0.022 0.000 0.287 97 F C 1.218 177.070 175.800 0.088 0.000 1.067 97 F CA 0.864 58.878 58.000 0.023 0.000 1.304 97 F CB -0.328 38.683 39.000 0.018 0.000 1.087 97 F HN 0.690 nan 8.300 nan 0.000 0.513 98 H N 1.479 120.671 119.070 0.202 0.000 2.604 98 H HA -0.155 4.387 4.556 -0.023 0.000 0.321 98 H C -0.464 174.953 175.328 0.148 0.000 1.132 98 H CA 0.706 56.850 56.048 0.159 0.000 1.129 98 H CB -1.840 27.999 29.762 0.128 0.000 1.526 98 H HN 0.459 nan 8.280 nan 0.000 0.415 99 E N 0.551 120.865 120.200 0.190 0.000 2.222 99 E HA 0.358 4.695 4.350 -0.023 0.000 0.267 99 E C -0.119 176.394 176.600 -0.145 0.000 0.884 99 E CA -0.728 55.691 56.400 0.032 0.000 0.764 99 E CB 2.067 31.797 29.700 0.050 0.000 1.169 99 E HN 0.271 nan 8.360 nan 0.000 0.413 100 H N 1.994 120.925 119.070 -0.232 0.000 2.463 100 H HA 0.405 4.947 4.556 -0.023 0.000 0.332 100 H C -0.830 174.169 175.328 -0.548 0.000 1.127 100 H CA -0.204 55.682 56.048 -0.270 0.000 1.238 100 H CB 0.911 30.523 29.762 -0.250 0.000 1.478 100 H HN 0.360 nan 8.280 nan 0.000 0.499 101 F N 1.290 121.184 119.950 -0.094 0.000 2.588 101 F HA 0.354 4.868 4.527 -0.022 0.000 0.314 101 F C -0.662 174.952 175.800 -0.310 0.000 1.069 101 F CA -0.761 57.209 58.000 -0.050 0.000 0.931 101 F CB 1.616 40.636 39.000 0.033 0.000 1.260 101 F HN 0.326 nan 8.300 nan 0.000 0.465 102 F N 2.697 122.813 119.950 0.277 0.000 2.500 102 F HA 0.372 4.884 4.527 -0.024 0.000 0.349 102 F C -0.908 175.013 175.800 0.202 0.000 1.127 102 F CA -0.638 57.474 58.000 0.186 0.000 0.998 102 F CB 1.211 40.263 39.000 0.087 0.000 1.237 102 F HN 0.209 nan 8.300 nan 0.000 0.439 103 F N 6.929 126.985 119.950 0.176 0.000 2.311 103 F HA 0.479 4.989 4.527 -0.027 0.000 0.371 103 F C -2.312 173.549 175.800 0.102 0.000 1.083 103 F CA -3.184 54.889 58.000 0.122 0.000 1.113 103 F CB 0.910 39.944 39.000 0.057 0.000 1.349 103 F HN 0.156 nan 8.300 nan 0.000 0.470 104 P HA 0.217 nan 4.420 nan 0.000 0.276 104 P C -1.018 176.420 177.300 0.229 0.000 1.230 104 P CA 0.069 63.278 63.100 0.180 0.000 0.776 104 P CB 1.717 33.466 31.700 0.082 0.000 0.888 105 V N 1.101 121.129 119.914 0.190 0.000 3.001 105 V HA 0.704 4.810 4.120 -0.023 0.000 0.314 105 V C -0.377 175.779 176.094 0.103 0.000 1.099 105 V CA -0.959 61.442 62.300 0.168 0.000 0.989 105 V CB 1.850 33.760 31.823 0.146 0.000 1.040 105 V HN 0.700 nan 8.190 nan 0.000 0.434 106 Q N 0.093 119.945 119.800 0.087 0.000 2.496 106 Q HA 0.538 4.864 4.340 -0.023 0.000 0.286 106 Q C 0.575 176.606 176.000 0.052 0.000 1.103 106 Q CA -0.426 55.413 55.803 0.061 0.000 0.813 106 Q CB 2.245 31.015 28.738 0.053 0.000 1.444 106 Q HN 0.773 nan 8.270 nan 0.000 0.443 107 E N 0.882 121.106 120.200 0.041 0.000 2.114 107 E HA -0.272 4.065 4.350 -0.023 0.000 0.199 107 E C 0.975 177.596 176.600 0.035 0.000 1.008 107 E CA 2.401 58.822 56.400 0.034 0.000 0.810 107 E CB 0.085 29.801 29.700 0.028 0.000 0.739 107 E HN 0.696 nan 8.360 nan 0.000 0.456 108 E N 0.130 120.352 120.200 0.037 0.000 2.472 108 E HA -0.107 4.229 4.350 -0.023 0.000 0.200 108 E C 0.683 177.308 176.600 0.043 0.000 1.046 108 E CA 0.971 57.392 56.400 0.036 0.000 0.871 108 E CB 0.075 29.796 29.700 0.036 0.000 0.806 108 E HN 0.350 nan 8.360 nan 0.000 0.533 109 D N -0.223 120.207 120.400 0.050 0.000 2.360 109 D HA -0.023 4.604 4.640 -0.023 0.000 0.210 109 D C 0.681 177.005 176.300 0.041 0.000 1.047 109 D CA 0.111 54.144 54.000 0.055 0.000 0.854 109 D CB 0.149 40.996 40.800 0.079 0.000 0.936 109 D HN 0.063 nan 8.370 nan 0.000 0.514 110 D N 0.934 121.355 120.400 0.035 0.000 2.172 110 D HA -0.161 4.465 4.640 -0.023 0.000 0.196 110 D C 1.485 177.800 176.300 0.025 0.000 0.999 110 D CA 1.126 55.143 54.000 0.029 0.000 0.856 110 D CB 0.030 40.846 40.800 0.027 0.000 0.934 110 D HN 0.140 nan 8.370 nan 0.000 0.453 111 Q N -0.034 119.781 119.800 0.025 0.000 2.403 111 Q HA 0.149 4.476 4.340 -0.023 0.000 0.203 111 Q C 0.181 176.193 176.000 0.020 0.000 0.932 111 Q CA 0.350 56.165 55.803 0.021 0.000 0.945 111 Q CB 0.357 29.107 28.738 0.020 0.000 1.045 111 Q HN 0.222 nan 8.270 nan 0.000 0.511 112 K N 0.065 120.478 120.400 0.021 0.000 2.148 112 K HA 0.512 4.818 4.320 -0.023 0.000 0.239 112 K C -0.209 176.394 176.600 0.005 0.000 1.018 112 K CA -0.664 55.633 56.287 0.017 0.000 0.923 112 K CB 1.098 33.614 32.500 0.026 0.000 1.117 112 K HN -0.096 nan 8.250 nan 0.000 0.477 113 R N 0.682 121.177 120.500 -0.008 0.000 2.670 113 R HA 0.324 4.650 4.340 -0.023 0.000 0.289 113 R C -1.144 175.123 176.300 -0.056 0.000 0.965 113 R CA -1.070 55.019 56.100 -0.018 0.000 0.899 113 R CB 1.214 31.501 30.300 -0.021 0.000 1.173 113 R HN 0.300 nan 8.270 nan 0.000 0.456 114 L N 3.633 124.821 121.223 -0.059 0.000 2.315 114 L HA 0.284 4.611 4.340 -0.023 0.000 0.283 114 L C -1.099 175.719 176.870 -0.086 0.000 1.089 114 L CA -0.290 54.466 54.840 -0.140 0.000 0.833 114 L CB 0.627 42.599 42.059 -0.146 0.000 1.170 114 L HN 0.457 nan 8.230 nan 0.000 0.442 115 L N 6.246 127.385 121.223 -0.141 0.000 2.295 115 L HA 0.588 4.914 4.340 -0.023 0.000 0.285 115 L C -0.892 175.893 176.870 -0.141 0.000 1.035 115 L CA -0.078 54.687 54.840 -0.125 0.000 0.806 115 L CB 1.633 43.625 42.059 -0.111 0.000 1.214 115 L HN 0.391 nan 8.230 nan 0.000 0.426 116 V N 4.341 124.180 119.914 -0.125 0.000 2.378 116 V HA 0.550 4.656 4.120 -0.023 0.000 0.288 116 V C -0.197 175.799 176.094 -0.163 0.000 1.016 116 V CA -0.386 61.831 62.300 -0.139 0.000 0.840 116 V CB 1.553 33.321 31.823 -0.091 0.000 0.994 116 V HN 0.871 nan 8.190 nan 0.000 0.431 117 T N 4.239 118.689 114.554 -0.173 0.000 2.841 117 T HA 0.562 4.899 4.350 -0.023 0.000 0.283 117 T C -0.413 174.097 174.700 -0.317 0.000 1.000 117 T CA -0.443 61.490 62.100 -0.279 0.000 0.977 117 T CB 1.932 70.614 68.868 -0.310 0.000 0.979 117 T HN 0.281 nan 8.240 nan 0.000 0.446 118 V N 3.410 123.085 119.914 -0.398 0.000 2.394 118 V HA 0.484 4.590 4.120 -0.023 0.000 0.282 118 V C -0.900 174.893 176.094 -0.501 0.000 1.031 118 V CA -0.764 61.341 62.300 -0.326 0.000 0.881 118 V CB 0.786 32.505 31.823 -0.172 0.000 0.982 118 V HN 0.824 nan 8.190 nan 0.000 0.451 119 W N 2.612 123.599 121.300 -0.523 0.000 2.706 119 W HA 0.510 5.183 4.660 0.023 0.000 0.346 119 W C 0.117 176.405 176.519 -0.386 0.000 1.071 119 W CA -0.594 56.422 57.345 -0.549 0.000 1.206 119 W CB 1.278 30.174 29.460 -0.940 0.000 1.413 119 W HN 0.410 nan 8.180 nan 0.000 0.542 120 N N 2.480 121.255 118.700 0.126 0.000 2.485 120 N HA 0.198 4.924 4.740 -0.023 0.000 0.243 120 N C -0.497 175.165 175.510 0.253 0.000 0.987 120 N CA -0.639 52.503 53.050 0.154 0.000 0.940 120 N CB 0.570 39.121 38.487 0.106 0.000 1.122 120 N HN 0.377 nan 8.380 nan 0.000 0.509 121 R N 2.262 122.971 120.500 0.348 0.000 2.570 121 R HA 0.400 4.726 4.340 -0.023 0.000 0.277 121 R C -0.681 175.735 176.300 0.193 0.000 1.039 121 R CA -0.020 56.294 56.100 0.356 0.000 1.065 121 R CB 0.288 30.794 30.300 0.343 0.000 0.964 121 R HN 0.566 nan 8.270 nan 0.000 0.428 122 A N 2.210 125.119 122.820 0.147 0.000 2.384 122 A HA 0.307 4.614 4.320 -0.023 0.000 0.312 122 A C 0.886 178.505 177.584 0.060 0.000 1.113 122 A CA -0.282 51.811 52.037 0.093 0.000 0.779 122 A CB 1.518 20.569 19.000 0.085 0.000 1.307 122 A HN 0.922 nan 8.150 nan 0.000 0.436 123 S N 0.032 115.759 115.700 0.044 0.000 2.402 123 S HA -0.182 4.274 4.470 -0.023 0.000 0.233 123 S C 0.796 175.405 174.600 0.014 0.000 1.030 123 S CA 1.763 59.979 58.200 0.026 0.000 1.003 123 S CB -0.309 62.905 63.200 0.023 0.000 0.813 123 S HN 0.791 nan 8.310 nan 0.000 0.477 124 Q N 0.095 119.905 119.800 0.018 0.000 2.331 124 Q HA 0.484 4.810 4.340 -0.023 0.000 0.267 124 Q C 0.366 176.369 176.000 0.005 0.000 1.006 124 Q CA -0.341 55.466 55.803 0.006 0.000 0.818 124 Q CB 1.594 30.338 28.738 0.009 0.000 1.276 124 Q HN 0.213 nan 8.270 nan 0.000 0.450 125 S N 3.552 119.241 115.700 -0.018 0.000 2.381 125 S HA -0.299 4.158 4.470 -0.023 0.000 0.230 125 S C 1.559 176.139 174.600 -0.033 0.000 1.052 125 S CA 2.130 60.305 58.200 -0.041 0.000 1.068 125 S CB -0.280 62.873 63.200 -0.079 0.000 0.918 125 S HN 0.800 nan 8.310 nan 0.000 0.448 126 R N 0.887 121.378 120.500 -0.016 0.000 2.249 126 R HA -0.062 4.265 4.340 -0.023 0.000 0.230 126 R C 1.666 177.988 176.300 0.037 0.000 1.121 126 R CA 1.430 57.532 56.100 0.004 0.000 0.997 126 R CB -0.292 30.014 30.300 0.010 0.000 0.867 126 R HN 0.277 nan 8.270 nan 0.000 0.465 127 Q N 0.779 120.605 119.800 0.043 0.000 2.392 127 Q HA 0.222 4.548 4.340 -0.023 0.000 0.203 127 Q C -0.269 175.792 176.000 0.102 0.000 0.917 127 Q CA 0.220 56.062 55.803 0.065 0.000 0.939 127 Q CB 0.981 29.751 28.738 0.053 0.000 1.063 127 Q HN 0.223 nan 8.270 nan 0.000 0.516 128 S N 0.531 116.300 115.700 0.114 0.000 2.516 128 S HA 0.412 4.868 4.470 -0.023 0.000 0.282 128 S C 0.311 175.103 174.600 0.319 0.000 1.286 128 S CA -0.135 58.185 58.200 0.199 0.000 1.066 128 S CB 0.770 64.082 63.200 0.186 0.000 0.884 128 S HN 0.388 nan 8.310 nan 0.000 0.491 129 G N 1.757 110.728 108.800 0.285 0.000 2.425 129 G HA2 0.524 4.471 3.960 -0.023 0.000 0.302 129 G HA3 0.524 4.471 3.960 -0.023 0.000 0.302 129 G C -0.706 174.297 174.900 0.173 0.000 1.159 129 G CA -0.775 44.461 45.100 0.227 0.000 0.865 129 G HN 0.709 nan 8.290 nan 0.000 0.515 130 L N 2.335 123.494 121.223 -0.106 0.000 2.290 130 L HA 0.401 4.728 4.340 -0.023 0.000 0.284 130 L C 0.777 177.442 176.870 -0.341 0.000 1.078 130 L CA -0.713 53.781 54.840 -0.576 0.000 0.815 130 L CB 0.694 42.275 42.059 -0.797 0.000 1.162 130 L HN 0.587 nan 8.230 nan 0.000 0.435 131 I N 3.983 124.350 120.570 -0.338 0.000 2.385 131 I HA 0.239 4.395 4.170 -0.023 0.000 0.244 131 I C 1.089 177.083 176.117 -0.205 0.000 1.089 131 I CA 0.772 61.954 61.300 -0.196 0.000 1.410 131 I CB 0.005 37.929 38.000 -0.127 0.000 1.117 131 I HN 0.742 nan 8.210 nan 0.000 0.429 132 G N -0.793 107.844 108.800 -0.271 0.000 2.523 132 G HA2 0.495 4.441 3.960 -0.023 0.000 0.291 132 G HA3 0.495 4.441 3.960 -0.023 0.000 0.291 132 G C -1.638 173.109 174.900 -0.255 0.000 1.450 132 G CA -0.153 44.816 45.100 -0.217 0.000 0.790 132 G HN 0.337 nan 8.290 nan 0.000 0.496 136 F N 0.579 120.491 119.950 -0.063 0.000 2.561 136 F HA 0.704 5.217 4.527 -0.024 0.000 0.313 136 F C 0.940 176.715 175.800 -0.041 0.000 1.126 136 F CA -0.293 57.678 58.000 -0.048 0.000 0.918 136 F CB 2.140 41.008 39.000 -0.221 0.000 1.199 136 F HN 1.046 nan 8.300 nan 0.000 0.444 137 G N 1.425 110.318 108.800 0.155 0.000 2.398 137 G HA2 0.331 4.277 3.960 -0.023 0.000 0.246 137 G HA3 0.331 4.277 3.960 -0.023 0.000 0.246 137 G C 0.745 175.684 174.900 0.065 0.000 1.289 137 G CA -0.454 44.695 45.100 0.081 0.000 0.869 137 G HN 0.593 nan 8.290 nan 0.000 0.543 138 V N 2.876 122.808 119.914 0.029 0.000 2.295 138 V HA -0.187 3.919 4.120 -0.023 0.000 0.246 138 V C 2.848 178.953 176.094 0.018 0.000 1.049 138 V CA 2.283 64.588 62.300 0.010 0.000 1.024 138 V CB -0.518 31.308 31.823 0.005 0.000 0.648 138 V HN 0.878 nan 8.190 nan 0.000 0.447 139 K N -0.058 120.358 120.400 0.026 0.000 2.057 139 K HA -0.214 4.093 4.320 -0.023 0.000 0.207 139 K C 2.460 179.078 176.600 0.029 0.000 1.049 139 K CA 1.800 58.102 56.287 0.026 0.000 0.931 139 K CB -0.344 32.172 32.500 0.027 0.000 0.714 139 K HN 0.394 nan 8.250 nan 0.000 0.440 140 S N 0.541 116.265 115.700 0.041 0.000 2.419 140 S HA -0.053 4.403 4.470 -0.023 0.000 0.233 140 S C 1.776 176.396 174.600 0.033 0.000 1.016 140 S CA 0.829 59.059 58.200 0.049 0.000 0.974 140 S CB -0.168 63.082 63.200 0.083 0.000 0.786 140 S HN 0.352 nan 8.310 nan 0.000 0.492 141 L N 0.689 121.921 121.223 0.015 0.000 2.376 141 L HA 0.101 4.427 4.340 -0.023 0.000 0.219 141 L C 1.644 178.501 176.870 -0.020 0.000 1.133 141 L CA 0.576 55.398 54.840 -0.028 0.000 0.816 141 L CB -0.247 41.771 42.059 -0.067 0.000 0.933 141 L HN 0.346 nan 8.230 nan 0.000 0.449 142 L N -1.557 119.666 121.223 0.001 0.000 2.592 142 L HA 0.079 4.406 4.340 -0.023 0.000 0.227 142 L C 1.244 178.120 176.870 0.011 0.000 1.127 142 L CA 0.004 54.849 54.840 0.007 0.000 0.884 142 L CB -0.120 41.949 42.059 0.016 0.000 1.065 142 L HN 0.113 nan 8.230 nan 0.000 0.457 148 I N 1.892 122.391 120.570 -0.118 0.000 2.441 148 I HA 0.558 4.715 4.170 -0.023 0.000 0.295 148 I C -0.209 175.873 176.117 -0.058 0.000 0.994 148 I CA -0.257 60.977 61.300 -0.111 0.000 1.144 148 I CB 1.975 39.725 38.000 -0.417 0.000 1.314 148 I HN 0.380 nan 8.210 nan 0.000 0.445 149 S N 3.101 118.846 115.700 0.076 0.000 2.590 149 S HA 0.771 5.228 4.470 -0.023 0.000 0.286 149 S C -0.587 174.059 174.600 0.077 0.000 1.147 149 S CA 0.185 58.416 58.200 0.051 0.000 0.963 149 S CB 0.660 63.864 63.200 0.007 0.000 1.124 149 S HN 1.322 nan 8.310 nan 0.000 0.458 150 G N 3.229 112.048 108.800 0.032 0.000 2.302 150 G HA2 0.115 4.061 3.960 -0.023 0.000 0.276 150 G HA3 0.115 4.061 3.960 -0.023 0.000 0.276 150 G C -2.007 172.815 174.900 -0.130 0.000 1.316 150 G CA -0.718 44.346 45.100 -0.060 0.000 0.988 150 G HN 0.644 nan 8.290 nan 0.000 0.479 151 W N 0.185 121.385 121.300 -0.167 0.000 2.315 151 W HA 0.735 5.381 4.660 -0.023 0.000 0.316 151 W C -0.323 175.957 176.519 -0.398 0.000 1.211 151 W CA -0.017 57.220 57.345 -0.179 0.000 1.201 151 W CB 0.876 30.208 29.460 -0.214 0.000 1.184 151 W HN 0.491 nan 8.180 nan 0.000 0.544 152 Y N 1.190 121.530 120.300 0.067 0.000 2.536 152 Y HA 0.364 4.901 4.550 -0.021 0.000 0.347 152 Y C -0.503 175.369 175.900 -0.046 0.000 1.000 152 Y CA -1.500 56.606 58.100 0.011 0.000 1.051 152 Y CB 1.288 39.804 38.460 0.094 0.000 1.259 152 Y HN 0.192 nan 8.280 nan 0.000 0.468 153 Y N 1.862 122.303 120.300 0.235 0.000 2.309 153 Y HA 0.339 4.875 4.550 -0.024 0.000 0.327 153 Y C -0.150 175.806 175.900 0.093 0.000 1.172 153 Y CA -0.529 57.651 58.100 0.133 0.000 1.280 153 Y CB 0.558 39.059 38.460 0.069 0.000 1.234 153 Y HN 0.296 nan 8.280 nan 0.000 0.512 154 L N 5.133 126.493 121.223 0.229 0.000 2.260 154 L HA 0.314 4.641 4.340 -0.023 0.000 0.289 154 L C -0.380 176.519 176.870 0.048 0.000 1.057 154 L CA -0.101 54.791 54.840 0.087 0.000 0.811 154 L CB 0.085 42.170 42.059 0.042 0.000 1.184 154 L HN 0.450 nan 8.230 nan 0.000 0.429 155 L N 1.987 123.208 121.223 -0.003 0.000 2.440 155 L HA 0.605 4.932 4.340 -0.023 0.000 0.262 155 L C 1.091 177.906 176.870 -0.093 0.000 1.072 155 L CA -0.759 54.057 54.840 -0.040 0.000 0.798 155 L CB 0.541 42.575 42.059 -0.042 0.000 1.307 155 L HN 0.559 nan 8.230 nan 0.000 0.475 156 G N -0.534 108.207 108.800 -0.099 0.000 2.636 156 G HA2 0.066 4.012 3.960 -0.023 0.000 0.246 156 G HA3 0.066 4.012 3.960 -0.023 0.000 0.246 156 G C 0.816 175.598 174.900 -0.197 0.000 1.216 156 G CA -0.161 44.853 45.100 -0.144 0.000 0.854 156 G HN 0.896 nan 8.290 nan 0.000 0.572 157 E N -0.663 119.357 120.200 -0.301 0.000 2.273 157 E HA -0.260 4.077 4.350 -0.023 0.000 0.198 157 E C 1.228 177.639 176.600 -0.316 0.000 1.002 157 E CA 1.814 57.995 56.400 -0.365 0.000 0.828 157 E CB -0.218 29.205 29.700 -0.463 0.000 0.747 157 E HN 0.822 nan 8.360 nan 0.000 0.491 158 H N -0.367 118.660 119.070 -0.072 0.000 2.368 158 H HA 0.108 4.650 4.556 -0.024 0.000 0.311 158 H C 1.980 177.270 175.328 -0.064 0.000 1.042 158 H CA 0.375 56.389 56.048 -0.058 0.000 1.377 158 H CB 0.052 29.786 29.762 -0.045 0.000 1.473 158 H HN 0.025 nan 8.280 nan 0.000 0.593 159 L N 1.249 122.501 121.223 0.048 0.000 2.042 159 L HA -0.074 4.253 4.340 -0.023 0.000 0.210 159 L C 2.335 179.176 176.870 -0.048 0.000 1.076 159 L CA 2.022 56.856 54.840 -0.009 0.000 0.749 159 L CB -0.903 41.140 42.059 -0.027 0.000 0.893 159 L HN 0.363 nan 8.230 nan 0.000 0.432 160 G N -1.033 107.723 108.800 -0.073 0.000 2.470 160 G HA2 -0.248 3.699 3.960 -0.023 0.000 0.220 160 G HA3 -0.248 3.699 3.960 -0.023 0.000 0.220 160 G C 1.615 176.450 174.900 -0.108 0.000 1.121 160 G CA 0.637 45.676 45.100 -0.102 0.000 0.766 160 G HN 0.461 nan 8.290 nan 0.000 0.553 161 R N -0.138 120.318 120.500 -0.074 0.000 2.313 161 R HA 0.072 4.399 4.340 -0.023 0.000 0.199 161 R C 2.245 178.511 176.300 -0.058 0.000 0.958 161 R CA 1.225 57.288 56.100 -0.062 0.000 1.047 161 R CB 0.086 30.372 30.300 -0.024 0.000 0.955 161 R HN 0.466 nan 8.270 nan 0.000 0.481 162 T N -2.304 112.211 114.554 -0.064 0.000 2.971 162 T HA 0.148 4.484 4.350 -0.023 0.000 0.252 162 T C 0.477 175.121 174.700 -0.094 0.000 1.022 162 T CA -0.219 61.843 62.100 -0.063 0.000 0.980 162 T CB 0.305 69.145 68.868 -0.048 0.000 1.044 162 T HN 0.227 nan 8.240 nan 0.000 0.501 163 K N 0.084 120.407 120.400 -0.130 0.000 2.644 163 K HA 0.410 4.716 4.320 -0.023 0.000 0.284 163 K C -1.591 174.875 176.600 -0.223 0.000 1.023 163 K CA -1.125 55.043 56.287 -0.199 0.000 0.809 163 K CB 0.591 32.971 32.500 -0.201 0.000 1.504 163 K HN 0.352 nan 8.250 nan 0.000 0.365 164 H N -0.674 118.261 119.070 -0.226 0.000 2.980 164 H HA 0.649 5.191 4.556 -0.023 0.000 0.367 164 H C -1.458 173.885 175.328 0.025 0.000 1.206 164 H CA -1.115 54.799 56.048 -0.223 0.000 1.126 164 H CB 2.010 31.401 29.762 -0.618 0.000 1.838 164 H HN 0.442 nan 8.280 nan 0.000 0.552 165 L N 2.740 124.141 121.223 0.297 0.000 2.482 165 L HA 0.288 4.615 4.340 -0.023 0.000 0.269 165 L C -0.239 176.863 176.870 0.387 0.000 0.967 165 L CA -0.824 54.191 54.840 0.292 0.000 0.851 165 L CB 2.307 44.500 42.059 0.223 0.000 1.242 165 L HN 0.635 nan 8.230 nan 0.000 0.404 166 K N 1.910 122.429 120.400 0.199 0.000 2.168 166 K HA 0.511 4.817 4.320 -0.023 0.000 0.258 166 K C -0.482 176.029 176.600 -0.148 0.000 1.010 166 K CA -0.772 55.341 56.287 -0.290 0.000 0.929 166 K CB 1.428 33.650 32.500 -0.464 0.000 0.998 166 K HN 0.190 nan 8.250 nan 0.000 0.479 167 V N 1.911 121.608 119.914 -0.361 0.000 2.389 167 V HA 0.171 4.278 4.120 -0.023 0.000 0.264 167 V C 0.513 176.532 176.094 -0.125 0.000 1.049 167 V CA -0.732 61.368 62.300 -0.333 0.000 0.932 167 V CB 0.287 31.822 31.823 -0.479 0.000 1.011 167 V HN 0.910 nan 8.190 nan 0.000 0.475 168 A N 5.741 128.555 122.820 -0.010 0.000 2.565 168 A HA 0.142 4.448 4.320 -0.023 0.000 0.237 168 A C 1.388 178.955 177.584 -0.027 0.000 1.053 168 A CA 0.200 52.232 52.037 -0.007 0.000 0.755 168 A CB -0.013 19.003 19.000 0.026 0.000 0.980 168 A HN 0.904 nan 8.150 nan 0.000 0.506 169 R N 1.093 121.579 120.500 -0.022 0.000 2.127 169 R HA 0.008 4.335 4.340 -0.023 0.000 0.217 169 R C 0.277 176.569 176.300 -0.014 0.000 1.074 169 R CA 0.757 56.847 56.100 -0.018 0.000 0.991 169 R CB -0.100 30.197 30.300 -0.004 0.000 0.895 169 R HN 0.873 nan 8.270 nan 0.000 0.450 170 R N 0.837 121.333 120.500 -0.007 0.000 3.516 170 R HA -0.204 4.122 4.340 -0.023 0.000 0.271 170 R C -0.478 175.819 176.300 -0.004 0.000 1.098 170 R CA 0.687 56.784 56.100 -0.005 0.000 0.732 170 R CB -1.652 28.644 30.300 -0.007 0.000 1.152 170 R HN 0.309 nan 8.270 nan 0.000 0.455 171 R N 0.000 120.499 120.500 -0.002 0.000 2.786 171 R HA 0.000 4.326 4.340 -0.023 0.000 0.208 171 R CA 0.000 56.100 56.100 0.000 0.000 0.921 171 R CB 0.000 30.302 30.300 0.004 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535