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 2f46_1_B DATA FIRST_RESID 13 DATA SEQUENCE KXAILKLDEH LYISPQLTKA DAEQIAQLGI KTIICNRPDR EEESQPDFAQ DATA SEQUENCE IKQWLEQAGV TGFHHQPVTA RDIQKHDVET FRQLIGQAEY PVLAYCRTGT DATA SEQUENCE RCSLLWGFRR AAEGXPVDEI IRRAQAAGVN LENFRERLDN ARV 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.598 176.600 -0.003 0.000 0.988 13 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 13 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 16 I N 2.544 123.137 120.570 0.039 0.000 2.347 16 I HA 0.395 4.569 4.170 0.006 0.000 0.294 16 I C -0.715 175.489 176.117 0.146 0.000 1.090 16 I CA 0.274 61.616 61.300 0.070 0.000 1.314 16 I CB 0.406 38.410 38.000 0.006 0.000 1.423 16 I HN 0.200 nan 8.210 nan 0.000 0.503 17 L N 6.438 127.764 121.223 0.172 0.000 2.401 17 L HA 0.459 4.802 4.340 0.006 0.000 0.266 17 L C -0.180 176.711 176.870 0.036 0.000 0.991 17 L CA -1.027 53.887 54.840 0.125 0.000 0.818 17 L CB 2.282 44.356 42.059 0.024 0.000 1.321 17 L HN 0.440 nan 8.230 nan 0.000 0.413 18 K N 1.573 121.886 120.400 -0.145 0.000 2.412 18 K HA 0.094 4.418 4.320 0.006 0.000 0.281 18 K C 0.356 176.756 176.600 -0.333 0.000 1.027 18 K CA -0.195 55.825 56.287 -0.444 0.000 0.989 18 K CB 1.280 33.463 32.500 -0.528 0.000 0.935 18 K HN 0.345 nan 8.250 nan 0.000 0.475 19 L N 1.888 122.871 121.223 -0.401 0.000 2.500 19 L HA 0.234 4.578 4.340 0.006 0.000 0.219 19 L C -0.052 176.490 176.870 -0.547 0.000 1.057 19 L CA 1.337 55.849 54.840 -0.546 0.000 0.854 19 L CB 0.377 42.015 42.059 -0.702 0.000 1.078 19 L HN 0.643 nan 8.230 nan 0.000 0.480 20 D N -2.201 117.975 120.400 -0.373 0.000 2.677 20 D HA 0.075 4.718 4.640 0.006 0.000 0.298 20 D C 0.345 176.499 176.300 -0.244 0.000 1.250 20 D CA -0.045 53.849 54.000 -0.175 0.000 0.888 20 D CB 1.225 42.074 40.800 0.081 0.000 1.397 20 D HN 0.059 nan 8.370 nan 0.000 0.461 21 E N -0.618 119.430 120.200 -0.253 0.000 2.108 21 E HA -0.265 4.088 4.350 0.006 0.000 0.203 21 E C 0.338 176.585 176.600 -0.589 0.000 1.022 21 E CA 1.651 57.774 56.400 -0.462 0.000 0.823 21 E CB 0.035 29.371 29.700 -0.608 0.000 0.744 21 E HN 0.335 nan 8.360 nan 0.000 0.456 22 H N -1.353 117.561 119.070 -0.260 0.000 2.567 22 H HA 0.265 4.825 4.556 0.006 0.000 0.267 22 H C -0.777 174.471 175.328 -0.133 0.000 1.148 22 H CA -0.230 55.638 56.048 -0.300 0.000 1.031 22 H CB 0.578 29.851 29.762 -0.814 0.000 1.691 22 H HN 0.065 nan 8.280 nan 0.000 0.588 23 L N 1.128 122.297 121.223 -0.091 0.000 2.446 23 L HA 0.333 4.676 4.340 0.006 0.000 0.268 23 L C -1.590 175.187 176.870 -0.155 0.000 0.975 23 L CA -0.775 54.048 54.840 -0.029 0.000 0.848 23 L CB 0.908 42.953 42.059 -0.023 0.000 1.225 23 L HN -0.138 nan 8.230 nan 0.000 0.410 24 Y N 5.082 125.381 120.300 -0.001 0.000 2.376 24 Y HA 0.692 5.246 4.550 0.006 0.000 0.325 24 Y C 0.538 176.448 175.900 0.017 0.000 1.199 24 Y CA -0.442 57.652 58.100 -0.011 0.000 1.206 24 Y CB 1.425 39.892 38.460 0.013 0.000 1.229 24 Y HN 0.583 nan 8.280 nan 0.000 0.480 25 I N -1.090 119.568 120.570 0.146 0.000 2.957 25 I HA 0.917 5.090 4.170 0.006 0.000 0.310 25 I C -0.600 175.593 176.117 0.127 0.000 1.063 25 I CA -0.764 60.609 61.300 0.123 0.000 1.033 25 I CB 2.456 40.475 38.000 0.032 0.000 1.230 25 I HN 0.483 nan 8.210 nan 0.000 0.447 26 S N 2.685 118.471 115.700 0.143 0.000 2.565 26 S HA 0.676 5.149 4.470 0.006 0.000 0.269 26 S C -2.929 171.757 174.600 0.144 0.000 1.153 26 S CA -0.981 57.292 58.200 0.122 0.000 0.835 26 S CB 2.071 65.335 63.200 0.107 0.000 1.122 26 S HN 0.615 nan 8.310 nan 0.000 0.462 27 P HA 0.188 nan 4.420 nan 0.000 0.275 27 P C -0.926 176.450 177.300 0.126 0.000 1.270 27 P CA -0.277 62.891 63.100 0.114 0.000 0.791 27 P CB 0.090 31.832 31.700 0.069 0.000 1.089 28 Q N -0.018 119.867 119.800 0.143 0.000 2.308 28 Q HA 0.016 4.360 4.340 0.006 0.000 0.313 28 Q C -0.714 175.244 176.000 -0.070 0.000 1.075 28 Q CA 0.850 56.730 55.803 0.128 0.000 0.995 28 Q CB -0.815 28.008 28.738 0.143 0.000 1.107 28 Q HN 0.236 nan 8.270 nan 0.000 0.380 29 L N 3.715 124.718 121.223 -0.367 0.000 2.436 29 L HA 0.431 4.775 4.340 0.006 0.000 0.265 29 L C 0.675 177.496 176.870 -0.081 0.000 1.168 29 L CA -0.203 54.454 54.840 -0.304 0.000 0.815 29 L CB 0.849 42.585 42.059 -0.538 0.000 1.109 29 L HN 0.897 nan 8.230 nan 0.000 0.462 30 T N -2.462 112.070 114.554 -0.037 0.000 2.864 30 T HA 0.247 4.601 4.350 0.006 0.000 0.289 30 T C 0.595 175.223 174.700 -0.120 0.000 1.082 30 T CA -0.942 61.158 62.100 -0.000 0.000 1.009 30 T CB 1.917 70.748 68.868 -0.062 0.000 1.234 30 T HN 0.571 nan 8.240 nan 0.000 0.526 31 K N 0.078 120.176 120.400 -0.504 0.000 2.103 31 K HA -0.071 4.253 4.320 0.006 0.000 0.207 31 K C 2.244 178.581 176.600 -0.438 0.000 1.048 31 K CA 1.379 57.139 56.287 -0.879 0.000 0.930 31 K CB -0.791 30.703 32.500 -1.677 0.000 0.716 31 K HN 0.709 nan 8.250 nan 0.000 0.444 32 A N 1.126 123.757 122.820 -0.314 0.000 2.125 32 A HA -0.141 4.183 4.320 0.006 0.000 0.219 32 A C 1.247 178.749 177.584 -0.137 0.000 1.156 32 A CA 1.566 53.484 52.037 -0.198 0.000 0.671 32 A CB -0.193 18.716 19.000 -0.152 0.000 0.794 32 A HN 0.347 nan 8.150 nan 0.000 0.459 33 D N -0.188 120.139 120.400 -0.122 0.000 2.355 33 D HA 0.152 4.796 4.640 0.006 0.000 0.218 33 D C 2.042 178.300 176.300 -0.070 0.000 1.004 33 D CA 0.859 54.808 54.000 -0.084 0.000 0.880 33 D CB -0.015 40.740 40.800 -0.075 0.000 0.911 33 D HN 0.446 nan 8.370 nan 0.000 0.528 34 A N 1.337 124.111 122.820 -0.076 0.000 1.908 34 A HA -0.258 4.066 4.320 0.006 0.000 0.218 34 A C 2.128 179.684 177.584 -0.046 0.000 1.181 34 A CA 1.820 53.830 52.037 -0.045 0.000 0.627 34 A CB -0.494 18.475 19.000 -0.052 0.000 0.818 34 A HN 0.280 nan 8.150 nan 0.000 0.445 35 E N -0.631 119.533 120.200 -0.060 0.000 2.051 35 E HA -0.284 4.069 4.350 0.006 0.000 0.192 35 E C 2.221 178.791 176.600 -0.051 0.000 0.991 35 E CA 1.451 57.820 56.400 -0.051 0.000 0.799 35 E CB -0.241 29.426 29.700 -0.054 0.000 0.748 35 E HN 0.755 nan 8.360 nan 0.000 0.449 36 Q N 0.195 119.960 119.800 -0.058 0.000 2.119 36 Q HA -0.147 4.197 4.340 0.006 0.000 0.201 36 Q C 2.226 178.174 176.000 -0.086 0.000 0.972 36 Q CA 1.384 57.147 55.803 -0.066 0.000 0.847 36 Q CB -0.041 28.658 28.738 -0.066 0.000 0.903 36 Q HN 0.431 nan 8.270 nan 0.000 0.433 37 I N 0.517 121.040 120.570 -0.078 0.000 2.226 37 I HA -0.256 3.918 4.170 0.006 0.000 0.245 37 I C 2.393 178.467 176.117 -0.071 0.000 1.100 37 I CA 0.957 62.206 61.300 -0.086 0.000 1.374 37 I CB -0.346 37.626 38.000 -0.048 0.000 1.057 37 I HN 0.268 nan 8.210 nan 0.000 0.413 38 A N -0.005 122.788 122.820 -0.045 0.000 1.902 38 A HA -0.266 4.058 4.320 0.006 0.000 0.217 38 A C 2.321 179.882 177.584 -0.038 0.000 1.181 38 A CA 1.599 53.616 52.037 -0.032 0.000 0.623 38 A CB -0.654 18.334 19.000 -0.020 0.000 0.818 38 A HN 0.465 nan 8.150 nan 0.000 0.443 39 Q N 0.017 119.790 119.800 -0.046 0.000 2.124 39 Q HA -0.114 4.229 4.340 0.006 0.000 0.202 39 Q C 1.844 177.815 176.000 -0.049 0.000 0.977 39 Q CA 1.560 57.339 55.803 -0.041 0.000 0.850 39 Q CB -0.256 28.458 28.738 -0.040 0.000 0.901 39 Q HN 0.685 nan 8.270 nan 0.000 0.429 40 L N -0.397 120.770 121.223 -0.094 0.000 2.478 40 L HA 0.052 4.396 4.340 0.006 0.000 0.223 40 L C 1.293 178.116 176.870 -0.079 0.000 1.140 40 L CA 0.551 55.313 54.840 -0.131 0.000 0.842 40 L CB -0.310 41.543 42.059 -0.343 0.000 0.953 40 L HN 0.453 nan 8.230 nan 0.000 0.452 41 G N 0.913 109.680 108.800 -0.054 0.000 2.221 41 G HA2 -0.256 3.708 3.960 0.006 0.000 0.265 41 G HA3 -0.256 3.708 3.960 0.006 0.000 0.265 41 G C 0.251 175.141 174.900 -0.016 0.000 1.041 41 G CA -0.370 44.719 45.100 -0.019 0.000 0.807 41 G HN 0.141 nan 8.290 nan 0.000 0.502 42 I N -0.119 120.418 120.570 -0.055 0.000 2.752 42 I HA 0.062 4.235 4.170 0.006 0.000 0.289 42 I C 1.329 177.426 176.117 -0.035 0.000 1.197 42 I CA 0.563 61.839 61.300 -0.041 0.000 1.432 42 I CB 0.874 38.829 38.000 -0.075 0.000 1.359 42 I HN 0.066 nan 8.210 nan 0.000 0.571 43 K N 3.692 124.081 120.400 -0.019 0.000 2.370 43 K HA 0.179 4.502 4.320 0.006 0.000 0.194 43 K C 0.131 176.653 176.600 -0.130 0.000 1.070 43 K CA 0.491 56.742 56.287 -0.060 0.000 0.998 43 K CB 0.560 33.040 32.500 -0.032 0.000 0.911 43 K HN 0.580 nan 8.250 nan 0.000 0.533 44 T N 1.204 115.700 114.554 -0.095 0.000 2.921 44 T HA 0.547 4.901 4.350 0.006 0.000 0.297 44 T C -0.397 174.262 174.700 -0.069 0.000 1.013 44 T CA -0.496 61.528 62.100 -0.127 0.000 0.990 44 T CB 2.017 70.886 68.868 0.002 0.000 1.023 44 T HN -0.120 nan 8.240 nan 0.000 0.447 45 I N 3.207 123.700 120.570 -0.129 0.000 2.433 45 I HA 0.517 4.690 4.170 0.006 0.000 0.292 45 I C -0.693 175.567 176.117 0.239 0.000 1.001 45 I CA -0.943 60.428 61.300 0.118 0.000 1.119 45 I CB 1.718 39.857 38.000 0.232 0.000 1.289 45 I HN 0.471 nan 8.210 nan 0.000 0.438 46 I N 5.740 126.447 120.570 0.229 0.000 2.389 46 I HA 0.278 4.452 4.170 0.006 0.000 0.288 46 I C -0.437 175.646 176.117 -0.055 0.000 0.999 46 I CA -0.521 60.864 61.300 0.143 0.000 1.129 46 I CB 1.812 39.921 38.000 0.182 0.000 1.288 46 I HN 0.544 nan 8.210 nan 0.000 0.444 47 C N 6.687 125.733 119.300 -0.422 0.000 2.273 47 C HA 0.370 4.834 4.460 0.006 0.000 0.328 47 C C 0.946 175.691 174.990 -0.408 0.000 1.275 47 C CA -0.454 58.071 59.018 -0.823 0.000 1.704 47 C CB -0.293 26.678 27.740 -1.281 0.000 2.326 47 C HN 0.750 nan 8.230 nan 0.000 0.517 48 N N 3.620 122.113 118.700 -0.344 0.000 2.251 48 N HA 0.133 4.877 4.740 0.006 0.000 0.217 48 N C -0.088 175.355 175.510 -0.113 0.000 1.124 48 N CA 0.117 53.075 53.050 -0.154 0.000 0.843 48 N CB 0.186 38.595 38.487 -0.129 0.000 1.024 48 N HN 0.681 nan 8.380 nan 0.000 0.501 49 R N 1.574 122.008 120.500 -0.110 0.000 2.387 49 R HA 0.369 4.712 4.340 0.006 0.000 0.314 49 R C -2.712 173.666 176.300 0.129 0.000 0.958 49 R CA -1.678 54.421 56.100 -0.002 0.000 0.846 49 R CB 1.475 31.786 30.300 0.018 0.000 1.147 49 R HN -0.150 nan 8.270 nan 0.000 0.447 50 P HA -0.039 nan 4.420 nan 0.000 0.266 50 P C -0.978 176.421 177.300 0.165 0.000 1.195 50 P CA 0.053 63.217 63.100 0.106 0.000 0.768 50 P CB 0.526 32.249 31.700 0.039 0.000 0.838 51 D N 3.253 123.784 120.400 0.217 0.000 2.423 51 D HA 0.018 4.661 4.640 0.006 0.000 0.238 51 D C 0.823 177.187 176.300 0.107 0.000 1.142 51 D CA 0.475 54.576 54.000 0.170 0.000 0.884 51 D CB 0.164 41.074 40.800 0.182 0.000 1.199 51 D HN 0.340 nan 8.370 nan 0.000 0.438 52 R N 1.355 121.910 120.500 0.091 0.000 3.654 52 R HA -0.175 4.169 4.340 0.006 0.000 0.302 52 R C 0.618 176.955 176.300 0.062 0.000 1.166 52 R CA 0.423 56.564 56.100 0.068 0.000 0.810 52 R CB -2.344 27.990 30.300 0.056 0.000 1.323 52 R HN 0.649 nan 8.270 nan 0.000 0.478 53 E N 0.732 120.975 120.200 0.071 0.000 2.152 53 E HA -0.048 4.305 4.350 0.006 0.000 0.192 53 E C 0.037 176.671 176.600 0.058 0.000 0.983 53 E CA 0.916 57.353 56.400 0.062 0.000 0.818 53 E CB 0.221 29.960 29.700 0.067 0.000 0.758 53 E HN 0.501 nan 8.360 nan 0.000 0.467 54 E N -1.761 118.477 120.200 0.064 0.000 2.367 54 E HA 0.246 4.600 4.350 0.006 0.000 0.273 54 E C 0.333 176.967 176.600 0.056 0.000 0.903 54 E CA 0.143 56.577 56.400 0.057 0.000 0.764 54 E CB 1.438 31.174 29.700 0.060 0.000 1.252 54 E HN 0.057 nan 8.360 nan 0.000 0.446 55 E N 0.537 120.766 120.200 0.048 0.000 2.150 55 E HA -0.157 4.197 4.350 0.006 0.000 0.193 55 E C 1.733 178.364 176.600 0.051 0.000 0.985 55 E CA 1.767 58.194 56.400 0.045 0.000 0.814 55 E CB -0.512 29.210 29.700 0.037 0.000 0.752 55 E HN 0.451 nan 8.360 nan 0.000 0.466 56 S N -0.448 115.285 115.700 0.056 0.000 2.515 56 S HA -0.047 4.426 4.470 0.006 0.000 0.231 56 S C 1.259 175.909 174.600 0.083 0.000 0.987 56 S CA 0.542 58.780 58.200 0.064 0.000 0.936 56 S CB -0.161 63.074 63.200 0.058 0.000 0.766 56 S HN 0.592 nan 8.310 nan 0.000 0.528 57 Q N 3.381 123.232 119.800 0.085 0.000 2.293 57 Q HA 0.260 4.604 4.340 0.006 0.000 0.263 57 Q C -2.445 173.615 176.000 0.101 0.000 1.002 57 Q CA -2.224 53.642 55.803 0.106 0.000 0.910 57 Q CB 0.693 29.496 28.738 0.108 0.000 1.185 57 Q HN 0.259 nan 8.270 nan 0.000 0.401 58 P HA 0.087 nan 4.420 nan 0.000 0.275 58 P C -0.863 176.461 177.300 0.039 0.000 1.227 58 P CA -0.255 62.877 63.100 0.053 0.000 0.781 58 P CB 0.751 32.489 31.700 0.063 0.000 0.906 59 D N 1.100 121.488 120.400 -0.019 0.000 2.400 59 D HA -0.045 4.598 4.640 0.006 0.000 0.238 59 D C 1.005 177.301 176.300 -0.006 0.000 1.157 59 D CA -0.173 53.833 54.000 0.010 0.000 0.889 59 D CB 0.085 40.873 40.800 -0.020 0.000 1.199 59 D HN 0.289 nan 8.370 nan 0.000 0.436 60 F N 1.848 121.705 119.950 -0.155 0.000 2.202 60 F HA -0.189 4.340 4.527 0.003 0.000 0.301 60 F C 2.056 177.741 175.800 -0.191 0.000 1.082 60 F CA 1.583 59.456 58.000 -0.211 0.000 1.313 60 F CB -0.345 38.305 39.000 -0.584 0.000 1.024 60 F HN 0.399 nan 8.300 nan 0.000 0.495 61 A N -0.421 122.244 122.820 -0.258 0.000 1.978 61 A HA -0.268 4.055 4.320 0.006 0.000 0.220 61 A C 2.100 179.388 177.584 -0.494 0.000 1.170 61 A CA 1.878 53.692 52.037 -0.372 0.000 0.636 61 A CB -0.826 18.055 19.000 -0.199 0.000 0.810 61 A HN 0.504 nan 8.150 nan 0.000 0.448 62 Q N -0.325 119.176 119.800 -0.498 0.000 2.096 62 Q HA -0.038 4.306 4.340 0.006 0.000 0.197 62 Q C 1.776 177.234 176.000 -0.904 0.000 0.964 62 Q CA 1.254 56.597 55.803 -0.767 0.000 0.838 62 Q CB -0.282 27.952 28.738 -0.839 0.000 0.906 62 Q HN 0.515 nan 8.270 nan 0.000 0.444 63 I N 1.030 121.260 120.570 -0.567 0.000 2.163 63 I HA -0.289 3.885 4.170 0.006 0.000 0.243 63 I C 2.237 178.166 176.117 -0.314 0.000 1.085 63 I CA 1.705 62.861 61.300 -0.239 0.000 1.347 63 I CB -1.161 36.834 38.000 -0.008 0.000 1.044 63 I HN 0.382 nan 8.210 nan 0.000 0.408 64 K N 0.753 120.723 120.400 -0.716 0.000 2.032 64 K HA -0.238 4.086 4.320 0.006 0.000 0.209 64 K C 2.152 178.352 176.600 -0.666 0.000 1.048 64 K CA 1.603 57.284 56.287 -1.010 0.000 0.927 64 K CB -0.094 31.599 32.500 -1.344 0.000 0.712 64 K HN 0.333 nan 8.250 nan 0.000 0.441 65 Q N -0.603 118.880 119.800 -0.527 0.000 2.045 65 Q HA -0.209 4.134 4.340 0.006 0.000 0.206 65 Q C 2.002 177.935 176.000 -0.113 0.000 0.991 65 Q CA 1.913 57.512 55.803 -0.339 0.000 0.851 65 Q CB -0.180 28.316 28.738 -0.402 0.000 0.911 65 Q HN 0.499 nan 8.270 nan 0.000 0.418 66 W N 0.318 121.532 121.300 -0.144 0.000 2.358 66 W HA -0.104 4.563 4.660 0.011 0.000 0.303 66 W C 1.823 178.316 176.519 -0.044 0.000 1.208 66 W CA 0.797 58.092 57.345 -0.083 0.000 1.274 66 W CB -0.590 28.826 29.460 -0.073 0.000 1.138 66 W HN 0.202 nan 8.180 nan 0.000 0.515 67 L N -0.463 120.888 121.223 0.213 0.000 2.529 67 L HA 0.041 4.385 4.340 0.006 0.000 0.223 67 L C 1.923 178.959 176.870 0.277 0.000 1.113 67 L CA 0.399 55.382 54.840 0.238 0.000 0.861 67 L CB -0.614 41.634 42.059 0.314 0.000 1.012 67 L HN -0.075 nan 8.230 nan 0.000 0.461 68 E N 0.285 120.607 120.200 0.203 0.000 2.209 68 E HA -0.206 4.148 4.350 0.006 0.000 0.196 68 E C 1.601 178.269 176.600 0.112 0.000 0.993 68 E CA 0.771 57.279 56.400 0.181 0.000 0.819 68 E CB 0.155 29.856 29.700 0.001 0.000 0.745 68 E HN 0.427 nan 8.360 nan 0.000 0.477 69 Q N -1.024 118.830 119.800 0.089 0.000 2.444 69 Q HA 0.080 4.424 4.340 0.006 0.000 0.206 69 Q C 0.941 176.974 176.000 0.055 0.000 0.948 69 Q CA 0.419 56.259 55.803 0.061 0.000 0.946 69 Q CB 0.846 29.617 28.738 0.055 0.000 1.027 69 Q HN 0.164 nan 8.270 nan 0.000 0.513 70 A N -0.693 122.171 122.820 0.074 0.000 2.503 70 A HA 0.525 4.849 4.320 0.006 0.000 0.263 70 A C 1.242 178.848 177.584 0.036 0.000 1.258 70 A CA 0.443 52.508 52.037 0.047 0.000 0.936 70 A CB 0.176 19.206 19.000 0.051 0.000 1.070 70 A HN 0.293 nan 8.150 nan 0.000 0.522 71 G N -1.254 107.574 108.800 0.046 0.000 2.175 71 G HA2 -0.201 3.762 3.960 0.006 0.000 0.244 71 G HA3 -0.201 3.762 3.960 0.006 0.000 0.244 71 G C 0.192 175.100 174.900 0.014 0.000 0.982 71 G CA 0.086 45.203 45.100 0.027 0.000 0.641 71 G HN 0.811 nan 8.290 nan 0.000 0.527 72 V N 1.805 121.734 119.914 0.025 0.000 2.530 72 V HA 0.513 4.637 4.120 0.006 0.000 0.282 72 V C 1.605 177.657 176.094 -0.069 0.000 1.048 72 V CA 1.050 63.292 62.300 -0.096 0.000 0.997 72 V CB 1.267 32.973 31.823 -0.196 0.000 0.987 72 V HN 0.693 nan 8.190 nan 0.000 0.477 73 T N 0.488 114.956 114.554 -0.143 0.000 2.969 73 T HA 0.293 4.646 4.350 0.006 0.000 0.250 73 T C 0.718 175.377 174.700 -0.068 0.000 1.021 73 T CA 0.474 62.556 62.100 -0.029 0.000 1.003 73 T CB 0.489 69.347 68.868 -0.018 0.000 1.040 73 T HN 0.811 nan 8.240 nan 0.000 0.492 74 G N 0.470 109.099 108.800 -0.285 0.000 2.461 74 G HA2 0.629 4.593 3.960 0.006 0.000 0.323 74 G HA3 0.629 4.593 3.960 0.006 0.000 0.323 74 G C -1.659 172.898 174.900 -0.571 0.000 1.229 74 G CA -0.793 44.147 45.100 -0.268 0.000 0.941 74 G HN 0.245 nan 8.290 nan 0.000 0.477 75 F N 1.385 121.174 119.950 -0.268 0.000 2.557 75 F HA 0.455 4.986 4.527 0.007 0.000 0.316 75 F C -0.189 175.459 175.800 -0.254 0.000 1.141 75 F CA -0.792 57.176 58.000 -0.052 0.000 0.922 75 F CB 2.549 41.595 39.000 0.077 0.000 1.194 75 F HN 0.317 nan 8.300 nan 0.000 0.443 76 H N 1.431 120.748 119.070 0.412 0.000 2.689 76 H HA 0.212 4.771 4.556 0.005 0.000 0.346 76 H C -1.322 173.978 175.328 -0.047 0.000 1.037 76 H CA -0.619 55.550 56.048 0.202 0.000 1.234 76 H CB 2.206 32.028 29.762 0.100 0.000 1.572 76 H HN 0.753 nan 8.280 nan 0.000 0.524 77 H N 2.557 121.581 119.070 -0.077 0.000 2.641 77 H HA 0.144 4.703 4.556 0.006 0.000 0.295 77 H C -0.312 174.940 175.328 -0.126 0.000 1.070 77 H CA -0.234 55.599 56.048 -0.358 0.000 1.257 77 H CB 0.924 30.559 29.762 -0.212 0.000 1.393 77 H HN 0.496 nan 8.280 nan 0.000 0.464 78 Q N 7.667 127.465 119.800 -0.005 0.000 2.851 78 Q HA 0.249 4.593 4.340 0.006 0.000 0.331 78 Q C -2.794 173.160 176.000 -0.078 0.000 0.979 78 Q CA -2.082 53.703 55.803 -0.030 0.000 0.955 78 Q CB 1.042 29.814 28.738 0.056 0.000 1.298 78 Q HN 0.523 nan 8.270 nan 0.000 0.432 79 P HA 0.052 nan 4.420 nan 0.000 0.271 79 P C -0.470 176.775 177.300 -0.092 0.000 1.216 79 P CA 0.112 63.124 63.100 -0.145 0.000 0.771 79 P CB 1.374 32.918 31.700 -0.261 0.000 0.864 80 V N 0.025 119.898 119.914 -0.069 0.000 3.181 80 V HA 0.857 4.981 4.120 0.006 0.000 0.308 80 V C -0.417 175.654 176.094 -0.038 0.000 1.214 80 V CA -0.904 61.361 62.300 -0.058 0.000 1.053 80 V CB 1.708 33.484 31.823 -0.078 0.000 1.069 80 V HN 0.670 nan 8.190 nan 0.000 0.441 81 T N -1.092 113.447 114.554 -0.025 0.000 2.885 81 T HA 0.776 5.129 4.350 0.006 0.000 0.285 81 T C 1.054 175.754 174.700 -0.000 0.000 1.019 81 T CA 0.009 62.108 62.100 -0.003 0.000 1.010 81 T CB 1.652 70.529 68.868 0.016 0.000 1.022 81 T HN 1.746 nan 8.240 nan 0.000 0.466 82 A N 2.234 125.063 122.820 0.016 0.000 1.908 82 A HA -0.111 4.213 4.320 0.006 0.000 0.218 82 A C 2.396 180.036 177.584 0.094 0.000 1.181 82 A CA 1.998 54.045 52.037 0.016 0.000 0.627 82 A CB -0.956 18.073 19.000 0.048 0.000 0.818 82 A HN 1.015 nan 8.150 nan 0.000 0.445 83 R N -0.562 120.008 120.500 0.115 0.000 2.133 83 R HA -0.259 4.084 4.340 0.006 0.000 0.245 83 R C 1.795 178.131 176.300 0.059 0.000 1.137 83 R CA 2.742 58.905 56.100 0.104 0.000 0.947 83 R CB -0.786 29.557 30.300 0.072 0.000 0.865 83 R HN 0.567 nan 8.270 nan 0.000 0.437 84 D N 0.180 120.594 120.400 0.024 0.000 2.339 84 D HA 0.199 4.843 4.640 0.006 0.000 0.217 84 D C 0.764 177.033 176.300 -0.051 0.000 1.050 84 D CA 0.037 54.033 54.000 -0.007 0.000 0.856 84 D CB -0.214 40.584 40.800 -0.004 0.000 0.922 84 D HN 0.307 nan 8.370 nan 0.000 0.518 85 I N 1.542 122.080 120.570 -0.053 0.000 2.741 85 I HA 0.068 4.241 4.170 0.006 0.000 0.288 85 I C 0.614 176.599 176.117 -0.220 0.000 1.192 85 I CA 0.531 61.761 61.300 -0.116 0.000 1.426 85 I CB 0.822 38.809 38.000 -0.020 0.000 1.367 85 I HN 0.349 nan 8.210 nan 0.000 0.563 86 Q N 5.123 124.729 119.800 -0.323 0.000 2.495 86 Q HA 0.272 4.616 4.340 0.006 0.000 0.283 86 Q C 0.580 176.343 176.000 -0.395 0.000 1.097 86 Q CA -0.986 54.602 55.803 -0.358 0.000 0.836 86 Q CB 1.897 30.463 28.738 -0.287 0.000 1.426 86 Q HN 0.426 nan 8.270 nan 0.000 0.459 87 K N 0.645 120.879 120.400 -0.277 0.000 2.152 87 K HA -0.212 4.111 4.320 0.006 0.000 0.206 87 K C 1.833 178.368 176.600 -0.108 0.000 1.048 87 K CA 1.909 58.087 56.287 -0.181 0.000 0.933 87 K CB -0.049 32.388 32.500 -0.106 0.000 0.721 87 K HN 0.689 nan 8.250 nan 0.000 0.447 88 H N -0.643 118.395 119.070 -0.053 0.000 2.428 88 H HA -0.044 4.514 4.556 0.005 0.000 0.296 88 H C 1.054 176.378 175.328 -0.007 0.000 1.062 88 H CA 0.937 56.970 56.048 -0.025 0.000 1.350 88 H CB -0.185 29.562 29.762 -0.025 0.000 1.403 88 H HN 0.269 nan 8.280 nan 0.000 0.533 89 D N 1.460 121.600 120.400 -0.433 0.000 2.117 89 D HA -0.093 4.551 4.640 0.006 0.000 0.197 89 D C 2.448 178.724 176.300 -0.040 0.000 0.987 89 D CA 1.063 54.948 54.000 -0.192 0.000 0.829 89 D CB 0.031 40.675 40.800 -0.260 0.000 0.961 89 D HN 0.263 nan 8.370 nan 0.000 0.460 90 V N 1.341 121.221 119.914 -0.057 0.000 2.287 90 V HA -0.259 3.865 4.120 0.006 0.000 0.248 90 V C 2.528 178.688 176.094 0.110 0.000 1.053 90 V CA 1.964 64.293 62.300 0.047 0.000 1.027 90 V CB -0.488 31.349 31.823 0.023 0.000 0.646 90 V HN 0.115 nan 8.190 nan 0.000 0.447 91 E N 0.414 120.652 120.200 0.064 0.000 2.077 91 E HA -0.186 4.167 4.350 0.006 0.000 0.193 91 E C 2.159 178.810 176.600 0.084 0.000 0.989 91 E CA 2.079 58.522 56.400 0.071 0.000 0.800 91 E CB -0.594 29.140 29.700 0.056 0.000 0.746 91 E HN 0.552 nan 8.360 nan 0.000 0.452 92 T N 0.197 114.807 114.554 0.093 0.000 2.720 92 T HA -0.148 4.206 4.350 0.006 0.000 0.268 92 T C 1.412 176.176 174.700 0.107 0.000 1.037 92 T CA 1.397 63.546 62.100 0.082 0.000 1.144 92 T CB -0.565 68.355 68.868 0.085 0.000 0.864 92 T HN 0.262 nan 8.240 nan 0.000 0.444 93 F N 2.158 122.105 119.950 -0.005 0.000 2.102 93 F HA -0.040 4.490 4.527 0.005 0.000 0.298 93 F C 2.583 178.400 175.800 0.028 0.000 1.105 93 F CA 1.384 59.390 58.000 0.010 0.000 1.239 93 F CB -0.247 38.772 39.000 0.032 0.000 0.991 93 F HN -0.090 nan 8.300 nan 0.000 0.474 94 R N 0.322 120.911 120.500 0.147 0.000 2.105 94 R HA -0.246 4.098 4.340 0.006 0.000 0.239 94 R C 2.294 178.581 176.300 -0.022 0.000 1.135 94 R CA 2.044 58.173 56.100 0.047 0.000 0.967 94 R CB -0.580 29.769 30.300 0.082 0.000 0.861 94 R HN 0.510 nan 8.270 nan 0.000 0.442 95 Q N 0.385 120.176 119.800 -0.016 0.000 2.083 95 Q HA -0.080 4.264 4.340 0.006 0.000 0.198 95 Q C 2.333 178.280 176.000 -0.089 0.000 0.969 95 Q CA 1.134 56.917 55.803 -0.034 0.000 0.838 95 Q CB -0.006 28.721 28.738 -0.018 0.000 0.900 95 Q HN 0.413 nan 8.270 nan 0.000 0.436 96 L N 0.439 121.570 121.223 -0.153 0.000 2.013 96 L HA -0.257 4.086 4.340 0.006 0.000 0.212 96 L C 2.382 179.137 176.870 -0.193 0.000 1.073 96 L CA 1.250 55.930 54.840 -0.266 0.000 0.753 96 L CB -0.437 41.406 42.059 -0.359 0.000 0.890 96 L HN 0.346 nan 8.230 nan 0.000 0.432 97 I N -0.425 120.026 120.570 -0.200 0.000 2.226 97 I HA -0.207 3.966 4.170 0.006 0.000 0.245 97 I C 2.619 178.788 176.117 0.087 0.000 1.100 97 I CA 1.418 62.681 61.300 -0.061 0.000 1.374 97 I CB -0.856 37.066 38.000 -0.130 0.000 1.057 97 I HN 0.281 nan 8.210 nan 0.000 0.413 98 G N -0.327 108.495 108.800 0.037 0.000 2.450 98 G HA2 -0.218 3.745 3.960 0.006 0.000 0.220 98 G HA3 -0.218 3.745 3.960 0.006 0.000 0.220 98 G C 1.535 176.442 174.900 0.012 0.000 1.130 98 G CA 0.674 45.817 45.100 0.072 0.000 0.760 98 G HN 0.397 nan 8.290 nan 0.000 0.557 99 Q N -0.577 119.197 119.800 -0.044 0.000 2.282 99 Q HA 0.650 4.994 4.340 0.006 0.000 0.206 99 Q C 1.130 177.055 176.000 -0.126 0.000 0.878 99 Q CA 0.040 55.797 55.803 -0.078 0.000 0.944 99 Q CB 0.743 29.448 28.738 -0.055 0.000 1.100 99 Q HN 0.689 nan 8.270 nan 0.000 0.509 100 A N 0.839 123.564 122.820 -0.158 0.000 2.286 100 A HA 0.414 4.738 4.320 0.006 0.000 0.286 100 A C 0.027 177.335 177.584 -0.461 0.000 1.097 100 A CA -0.483 51.448 52.037 -0.177 0.000 0.821 100 A CB 0.427 19.402 19.000 -0.041 0.000 1.076 100 A HN 0.328 nan 8.150 nan 0.000 0.490 101 E N 0.431 120.453 120.200 -0.297 0.000 2.257 101 E HA 0.265 4.618 4.350 0.006 0.000 0.278 101 E C -1.202 175.272 176.600 -0.210 0.000 1.049 101 E CA 0.034 56.241 56.400 -0.322 0.000 0.876 101 E CB 0.306 29.914 29.700 -0.154 0.000 1.035 101 E HN 0.512 nan 8.360 nan 0.000 0.419 102 Y N 4.167 124.416 120.300 -0.086 0.000 2.307 102 Y HA 0.256 4.809 4.550 0.006 0.000 0.324 102 Y C -1.734 174.175 175.900 0.016 0.000 1.238 102 Y CA -3.013 55.051 58.100 -0.061 0.000 1.280 102 Y CB -0.062 38.256 38.460 -0.236 0.000 1.248 102 Y HN 0.452 nan 8.280 nan 0.000 0.508 103 P HA 0.225 nan 4.420 nan 0.000 0.276 103 P C -0.911 176.545 177.300 0.261 0.000 1.244 103 P CA -0.333 62.965 63.100 0.329 0.000 0.801 103 P CB 1.253 33.189 31.700 0.394 0.000 1.006 104 V N 2.208 122.291 119.914 0.283 0.000 2.532 104 V HA 0.298 4.422 4.120 0.006 0.000 0.295 104 V C 0.171 176.406 176.094 0.235 0.000 1.041 104 V CA -0.582 61.841 62.300 0.205 0.000 0.926 104 V CB 1.271 33.194 31.823 0.168 0.000 0.992 104 V HN 0.382 nan 8.190 nan 0.000 0.457 105 L N 4.713 126.048 121.223 0.186 0.000 2.319 105 L HA 0.867 5.210 4.340 0.006 0.000 0.281 105 L C 0.048 177.068 176.870 0.250 0.000 1.005 105 L CA -0.376 54.594 54.840 0.217 0.000 0.828 105 L CB 0.981 43.127 42.059 0.145 0.000 1.227 105 L HN 0.750 nan 8.230 nan 0.000 0.415 106 A N 5.014 127.996 122.820 0.270 0.000 2.324 106 A HA 0.754 5.078 4.320 0.006 0.000 0.330 106 A C -1.448 176.318 177.584 0.304 0.000 1.165 106 A CA -0.375 51.837 52.037 0.292 0.000 0.813 106 A CB 0.666 19.904 19.000 0.397 0.000 1.197 106 A HN 0.843 nan 8.150 nan 0.000 0.484 107 Y N -0.267 120.114 120.300 0.135 0.000 2.581 107 Y HA 0.705 5.258 4.550 0.006 0.000 0.345 107 Y C -0.095 175.849 175.900 0.073 0.000 1.036 107 Y CA -1.007 57.152 58.100 0.098 0.000 1.042 107 Y CB 0.670 39.196 38.460 0.110 0.000 1.289 107 Y HN 1.179 nan 8.280 nan 0.000 0.471 108 C N 1.651 121.049 119.300 0.163 0.000 3.418 108 C HA 0.576 5.040 4.460 0.006 0.000 0.354 108 C C 1.527 176.640 174.990 0.206 0.000 3.807 108 C CA -0.301 58.760 59.018 0.072 0.000 1.406 108 C CB 0.989 28.720 27.740 -0.014 0.000 4.287 108 C HN 1.208 nan 8.230 nan 0.000 0.497 109 R N 0.707 121.284 120.500 0.130 0.000 2.081 109 R HA -0.082 4.261 4.340 0.006 0.000 0.235 109 R C 1.779 178.147 176.300 0.114 0.000 1.131 109 R CA 2.815 58.992 56.100 0.129 0.000 0.960 109 R CB -0.412 29.942 30.300 0.091 0.000 0.856 109 R HN 0.974 nan 8.270 nan 0.000 0.436 110 T N -5.748 108.860 114.554 0.089 0.000 2.975 110 T HA 0.304 4.658 4.350 0.006 0.000 0.261 110 T C 1.141 175.877 174.700 0.060 0.000 0.984 110 T CA 0.400 62.542 62.100 0.070 0.000 0.911 110 T CB 1.245 70.147 68.868 0.057 0.000 1.127 110 T HN 0.393 nan 8.240 nan 0.000 0.514 111 G N 0.823 109.658 108.800 0.059 0.000 2.195 111 G HA2 -0.325 3.638 3.960 0.006 0.000 0.246 111 G HA3 -0.325 3.638 3.960 0.006 0.000 0.246 111 G C 0.997 175.880 174.900 -0.029 0.000 0.984 111 G CA 0.643 45.761 45.100 0.030 0.000 0.633 111 G HN 0.501 nan 8.290 nan 0.000 0.525 112 T N 0.423 114.958 114.554 -0.031 0.000 2.684 112 T HA -0.075 4.278 4.350 0.006 0.000 0.267 112 T C 2.399 176.989 174.700 -0.183 0.000 1.036 112 T CA 1.761 63.809 62.100 -0.087 0.000 1.148 112 T CB -0.178 68.672 68.868 -0.029 0.000 0.863 112 T HN 0.536 nan 8.240 nan 0.000 0.436 113 R N 0.440 120.849 120.500 -0.151 0.000 2.081 113 R HA -0.081 4.263 4.340 0.006 0.000 0.235 113 R C 3.000 179.140 176.300 -0.267 0.000 1.131 113 R CA 1.699 57.678 56.100 -0.202 0.000 0.960 113 R CB -0.846 29.369 30.300 -0.142 0.000 0.856 113 R HN 0.621 nan 8.270 nan 0.000 0.436 114 C N -0.959 118.208 119.300 -0.223 0.000 2.435 114 C HA 0.091 4.555 4.460 0.006 0.000 0.279 114 C C 2.553 177.397 174.990 -0.243 0.000 1.321 114 C CA 0.234 59.067 59.018 -0.309 0.000 1.752 114 C CB -0.721 26.992 27.740 -0.046 0.000 1.959 114 C HN 0.248 nan 8.230 nan 0.000 0.500 115 S N 1.591 117.197 115.700 -0.157 0.000 2.383 115 S HA 0.017 4.491 4.470 0.006 0.000 0.227 115 S C 1.840 176.387 174.600 -0.089 0.000 1.026 115 S CA 1.393 59.537 58.200 -0.093 0.000 0.981 115 S CB -0.391 62.739 63.200 -0.117 0.000 0.818 115 S HN 0.668 nan 8.310 nan 0.000 0.472 116 L N 0.942 121.991 121.223 -0.291 0.000 2.056 116 L HA -0.054 4.289 4.340 0.006 0.000 0.207 116 L C 2.199 178.871 176.870 -0.329 0.000 1.078 116 L CA 0.960 55.503 54.840 -0.495 0.000 0.749 116 L CB -0.522 41.184 42.059 -0.589 0.000 0.901 116 L HN 0.287 nan 8.230 nan 0.000 0.433 117 L N -1.614 119.443 121.223 -0.278 0.000 2.046 117 L HA -0.254 4.090 4.340 0.006 0.000 0.208 117 L C 2.427 179.267 176.870 -0.049 0.000 1.077 117 L CA 1.583 56.270 54.840 -0.256 0.000 0.747 117 L CB -0.607 40.945 42.059 -0.844 0.000 0.896 117 L HN 0.407 nan 8.230 nan 0.000 0.432 118 W N 0.868 122.046 121.300 -0.204 0.000 2.355 118 W HA -0.137 4.526 4.660 0.005 0.000 0.309 118 W C 2.301 178.811 176.519 -0.016 0.000 1.206 118 W CA 1.766 59.147 57.345 0.059 0.000 1.284 118 W CB -0.464 29.049 29.460 0.088 0.000 1.145 118 W HN 0.053 nan 8.180 nan 0.000 0.502 119 G N -0.532 108.300 108.800 0.053 0.000 2.408 119 G HA2 -0.264 3.699 3.960 0.006 0.000 0.217 119 G HA3 -0.264 3.699 3.960 0.006 0.000 0.217 119 G C 1.302 176.036 174.900 -0.277 0.000 1.150 119 G CA 0.842 45.808 45.100 -0.225 0.000 0.776 119 G HN 0.238 nan 8.290 nan 0.000 0.542 120 F N 0.937 120.811 119.950 -0.125 0.000 2.202 120 F HA 0.014 4.544 4.527 0.005 0.000 0.301 120 F C 2.636 178.350 175.800 -0.143 0.000 1.082 120 F CA 1.179 59.109 58.000 -0.117 0.000 1.313 120 F CB -0.288 38.652 39.000 -0.100 0.000 1.024 120 F HN 0.077 nan 8.300 nan 0.000 0.495 121 R N 0.701 121.196 120.500 -0.008 0.000 2.073 121 R HA -0.016 4.328 4.340 0.006 0.000 0.229 121 R C 2.236 178.424 176.300 -0.186 0.000 1.120 121 R CA 1.107 57.161 56.100 -0.075 0.000 0.967 121 R CB -0.280 29.983 30.300 -0.062 0.000 0.862 121 R HN -0.070 nan 8.270 nan 0.000 0.436 122 R N 0.452 120.724 120.500 -0.381 0.000 2.091 122 R HA -0.028 4.315 4.340 0.006 0.000 0.238 122 R C 2.110 178.278 176.300 -0.219 0.000 1.136 122 R CA 1.526 57.375 56.100 -0.417 0.000 0.959 122 R CB -1.078 28.768 30.300 -0.757 0.000 0.856 122 R HN 0.366 nan 8.270 nan 0.000 0.437 123 A N 1.393 124.122 122.820 -0.151 0.000 1.877 123 A HA -0.065 4.259 4.320 0.006 0.000 0.216 123 A C 2.451 180.013 177.584 -0.037 0.000 1.186 123 A CA 1.906 53.907 52.037 -0.059 0.000 0.620 123 A CB -0.716 18.293 19.000 0.015 0.000 0.822 123 A HN 0.343 nan 8.150 nan 0.000 0.443 124 A N -0.106 122.698 122.820 -0.027 0.000 1.948 124 A HA -0.218 4.106 4.320 0.006 0.000 0.220 124 A C 1.835 179.396 177.584 -0.038 0.000 1.177 124 A CA 1.787 53.809 52.037 -0.024 0.000 0.636 124 A CB -0.583 18.405 19.000 -0.020 0.000 0.815 124 A HN 0.664 nan 8.150 nan 0.000 0.449 125 E N -1.204 118.958 120.200 -0.063 0.000 2.418 125 E HA 0.321 4.675 4.350 0.006 0.000 0.197 125 E C 0.971 177.540 176.600 -0.052 0.000 1.026 125 E CA 0.205 56.569 56.400 -0.061 0.000 0.862 125 E CB -0.148 29.502 29.700 -0.083 0.000 0.799 125 E HN 0.764 nan 8.360 nan 0.000 0.518 129 V N 0.021 119.937 119.914 0.003 0.000 2.332 129 V HA -0.211 3.913 4.120 0.006 0.000 0.248 129 V C 1.511 177.618 176.094 0.021 0.000 1.055 129 V CA 2.258 64.564 62.300 0.010 0.000 1.038 129 V CB -0.516 31.319 31.823 0.019 0.000 0.651 129 V HN 0.667 nan 8.190 nan 0.000 0.450 130 D N -0.376 120.036 120.400 0.021 0.000 2.149 130 D HA -0.182 4.462 4.640 0.006 0.000 0.198 130 D C 2.192 178.512 176.300 0.034 0.000 0.990 130 D CA 1.426 55.441 54.000 0.025 0.000 0.839 130 D CB -0.116 40.695 40.800 0.019 0.000 0.948 130 D HN 0.516 nan 8.370 nan 0.000 0.460 131 E N 0.608 120.828 120.200 0.033 0.000 2.072 131 E HA -0.082 4.272 4.350 0.006 0.000 0.191 131 E C 2.137 178.792 176.600 0.091 0.000 0.985 131 E CA 0.608 57.037 56.400 0.048 0.000 0.801 131 E CB -0.320 29.400 29.700 0.034 0.000 0.750 131 E HN 0.277 nan 8.360 nan 0.000 0.452 132 I N 0.331 120.950 120.570 0.081 0.000 2.127 132 I HA -0.299 3.875 4.170 0.006 0.000 0.241 132 I C 2.352 178.576 176.117 0.178 0.000 1.075 132 I CA 1.301 62.691 61.300 0.150 0.000 1.334 132 I CB -0.351 37.670 38.000 0.034 0.000 1.040 132 I HN 0.163 nan 8.210 nan 0.000 0.405 133 I N 0.170 120.795 120.570 0.092 0.000 2.226 133 I HA -0.291 3.882 4.170 0.006 0.000 0.245 133 I C 2.820 178.970 176.117 0.056 0.000 1.100 133 I CA 1.215 62.557 61.300 0.070 0.000 1.374 133 I CB -0.447 37.583 38.000 0.051 0.000 1.057 133 I HN 0.228 nan 8.210 nan 0.000 0.413 134 R N 1.283 121.815 120.500 0.054 0.000 2.073 134 R HA -0.170 4.174 4.340 0.006 0.000 0.234 134 R C 2.458 178.773 176.300 0.026 0.000 1.134 134 R CA 1.550 57.671 56.100 0.035 0.000 0.952 134 R CB -0.110 30.210 30.300 0.033 0.000 0.850 134 R HN 0.267 nan 8.270 nan 0.000 0.433 135 R N -0.253 120.282 120.500 0.059 0.000 2.075 135 R HA -0.036 4.307 4.340 0.006 0.000 0.232 135 R C 2.341 178.580 176.300 -0.102 0.000 1.126 135 R CA 1.273 57.379 56.100 0.011 0.000 0.963 135 R CB -0.268 30.116 30.300 0.140 0.000 0.858 135 R HN 0.275 nan 8.270 nan 0.000 0.435 136 A N 0.711 123.496 122.820 -0.058 0.000 1.933 136 A HA -0.230 4.094 4.320 0.006 0.000 0.218 136 A C 2.075 179.614 177.584 -0.076 0.000 1.175 136 A CA 1.350 53.316 52.037 -0.119 0.000 0.628 136 A CB -0.356 18.621 19.000 -0.038 0.000 0.814 136 A HN 0.193 nan 8.150 nan 0.000 0.444 137 Q N -0.062 119.719 119.800 -0.031 0.000 2.119 137 Q HA 0.003 4.347 4.340 0.006 0.000 0.201 137 Q C 1.962 177.942 176.000 -0.033 0.000 0.972 137 Q CA 1.866 57.657 55.803 -0.020 0.000 0.847 137 Q CB -0.626 28.111 28.738 -0.001 0.000 0.903 137 Q HN 0.563 nan 8.270 nan 0.000 0.433 138 A N -0.271 122.521 122.820 -0.046 0.000 2.070 138 A HA 0.064 4.388 4.320 0.006 0.000 0.220 138 A C 1.880 179.420 177.584 -0.073 0.000 1.159 138 A CA 1.455 53.459 52.037 -0.055 0.000 0.656 138 A CB -0.600 18.365 19.000 -0.059 0.000 0.800 138 A HN 0.414 nan 8.150 nan 0.000 0.453 139 A N -1.749 121.010 122.820 -0.102 0.000 2.415 139 A HA 0.468 4.792 4.320 0.006 0.000 0.248 139 A C 1.479 179.028 177.584 -0.057 0.000 1.299 139 A CA 0.863 52.840 52.037 -0.101 0.000 0.899 139 A CB -0.936 17.960 19.000 -0.173 0.000 0.997 139 A HN 1.795 nan 8.150 nan 0.000 0.506 140 G N -1.556 107.221 108.800 -0.038 0.000 2.136 140 G HA2 -0.157 3.807 3.960 0.006 0.000 0.242 140 G HA3 -0.157 3.807 3.960 0.006 0.000 0.242 140 G C -0.047 174.847 174.900 -0.009 0.000 0.989 140 G CA 0.207 45.297 45.100 -0.016 0.000 0.682 140 G HN 0.955 nan 8.290 nan 0.000 0.522 141 V N 0.682 120.584 119.914 -0.020 0.000 2.531 141 V HA 0.552 4.676 4.120 0.006 0.000 0.301 141 V C -0.296 175.804 176.094 0.009 0.000 1.034 141 V CA -1.281 61.016 62.300 -0.006 0.000 0.865 141 V CB 1.875 33.681 31.823 -0.029 0.000 0.995 141 V HN 0.319 nan 8.190 nan 0.000 0.424 142 N N 4.480 123.202 118.700 0.036 0.000 2.414 142 N HA 0.383 5.127 4.740 0.006 0.000 0.256 142 N C 0.088 175.663 175.510 0.108 0.000 1.029 142 N CA -0.251 52.831 53.050 0.053 0.000 0.948 142 N CB 1.304 39.817 38.487 0.044 0.000 1.102 142 N HN 0.672 nan 8.380 nan 0.000 0.496 143 L N 2.422 123.715 121.223 0.115 0.000 2.741 143 L HA 0.222 4.566 4.340 0.006 0.000 0.237 143 L C 1.518 178.509 176.870 0.201 0.000 1.178 143 L CA -0.143 54.829 54.840 0.219 0.000 0.973 143 L CB 0.191 42.310 42.059 0.101 0.000 1.255 143 L HN 0.449 nan 8.230 nan 0.000 0.498 144 E N 0.948 121.206 120.200 0.098 0.000 2.118 144 E HA -0.183 4.170 4.350 0.006 0.000 0.195 144 E C 1.238 177.833 176.600 -0.009 0.000 0.992 144 E CA 1.017 57.442 56.400 0.041 0.000 0.804 144 E CB 0.005 29.714 29.700 0.014 0.000 0.741 144 E HN 0.490 nan 8.360 nan 0.000 0.458 145 N N -0.212 118.431 118.700 -0.095 0.000 2.571 145 N HA -0.077 4.666 4.740 0.006 0.000 0.189 145 N C 0.499 175.707 175.510 -0.504 0.000 1.154 145 N CA 0.463 53.321 53.050 -0.319 0.000 0.907 145 N CB -0.073 38.139 38.487 -0.458 0.000 0.977 145 N HN 0.144 nan 8.380 nan 0.000 0.449 146 F N -0.340 119.606 119.950 -0.006 0.000 2.654 146 F HA 0.334 4.864 4.527 0.005 0.000 0.303 146 F C 1.887 177.690 175.800 0.004 0.000 1.099 146 F CA -0.593 57.407 58.000 0.000 0.000 1.270 146 F CB 0.147 39.121 39.000 -0.044 0.000 1.024 146 F HN -0.120 nan 8.300 nan 0.000 0.548 147 R N 1.332 121.900 120.500 0.115 0.000 2.096 147 R HA -0.205 4.138 4.340 0.006 0.000 0.240 147 R C 1.632 177.985 176.300 0.088 0.000 1.139 147 R CA 2.321 58.470 56.100 0.082 0.000 0.952 147 R CB -0.152 30.174 30.300 0.042 0.000 0.854 147 R HN 0.336 nan 8.270 nan 0.000 0.436 148 E N -0.200 120.047 120.200 0.077 0.000 2.058 148 E HA -0.202 4.152 4.350 0.006 0.000 0.194 148 E C 2.285 178.957 176.600 0.120 0.000 0.997 148 E CA 1.529 57.974 56.400 0.076 0.000 0.801 148 E CB -0.040 29.690 29.700 0.051 0.000 0.746 148 E HN 0.385 nan 8.360 nan 0.000 0.450 149 R N 0.342 120.957 120.500 0.191 0.000 2.096 149 R HA -0.094 4.250 4.340 0.006 0.000 0.235 149 R C 2.471 179.001 176.300 0.383 0.000 1.127 149 R CA 0.889 57.161 56.100 0.287 0.000 0.968 149 R CB -0.297 30.258 30.300 0.425 0.000 0.861 149 R HN 0.170 nan 8.270 nan 0.000 0.440 150 L N 0.364 121.764 121.223 0.294 0.000 2.046 150 L HA -0.207 4.137 4.340 0.006 0.000 0.208 150 L C 2.159 179.116 176.870 0.144 0.000 1.077 150 L CA 1.526 56.484 54.840 0.196 0.000 0.747 150 L CB -0.450 41.626 42.059 0.028 0.000 0.896 150 L HN 0.175 nan 8.230 nan 0.000 0.432 151 D N 0.001 120.463 120.400 0.104 0.000 2.117 151 D HA -0.204 4.439 4.640 0.006 0.000 0.197 151 D C 1.847 178.185 176.300 0.065 0.000 0.987 151 D CA 1.192 55.232 54.000 0.066 0.000 0.829 151 D CB 0.045 40.875 40.800 0.050 0.000 0.961 151 D HN 0.149 nan 8.370 nan 0.000 0.460 152 N N -0.172 118.575 118.700 0.078 0.000 2.453 152 N HA -0.046 4.698 4.740 0.006 0.000 0.183 152 N C 1.274 176.806 175.510 0.036 0.000 1.041 152 N CA 0.932 54.011 53.050 0.049 0.000 0.900 152 N CB -0.261 38.252 38.487 0.042 0.000 0.961 152 N HN 0.284 nan 8.380 nan 0.000 0.443 153 A N 0.561 123.427 122.820 0.076 0.000 2.208 153 A HA -0.061 4.263 4.320 0.006 0.000 0.209 153 A C 2.178 179.783 177.584 0.036 0.000 1.161 153 A CA 0.523 52.594 52.037 0.056 0.000 0.782 153 A CB -0.171 18.935 19.000 0.178 0.000 0.816 153 A HN 0.343 nan 8.150 nan 0.000 0.477 154 R N -1.968 118.551 120.500 0.033 0.000 2.246 154 R HA 0.566 4.910 4.340 0.006 0.000 0.199 154 R C 0.612 176.915 176.300 0.004 0.000 0.984 154 R CA 1.137 57.244 56.100 0.013 0.000 1.015 154 R CB -2.078 28.228 30.300 0.011 0.000 0.930 154 R HN 1.503 nan 8.270 nan 0.000 0.475 155 V N 0.000 119.917 119.914 0.005 0.000 2.409 155 V HA 0.000 4.124 4.120 0.006 0.000 0.244 155 V CA 0.000 nan 62.300 nan 0.000 1.235 155 V CB 0.000 nan 31.823 nan 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556