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 2i13_1_A DATA FIRST_RESID 31 DATA SEQUENCE FSRSDHLAEH QRTHXXXKPY KCPECGKSFS DKKDLTRHQR THTGEKPYKC DATA SEQUENCE PECGKSFSQR ANLRAHQRTH TGEKPYACPE CGKSFSQLAH LRAHQRTHTG DATA SEQUENCE EKPYKCPECG KSFSREDNLH THQRTHTGEK PYKCPECGKS FSRRDALNVH DATA SEQUENCE QRTH 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 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.826 175.800 0.043 0.000 0.967 31 F CA 0.000 58.003 58.000 0.005 0.000 1.383 31 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 32 S N 0.560 116.382 115.700 0.203 0.000 1.637 32 S HA -0.337 4.133 4.470 -0.001 0.000 0.232 32 S C 0.611 175.278 174.600 0.112 0.000 0.808 32 S CA 1.569 59.845 58.200 0.127 0.000 1.437 32 S CB -1.441 61.813 63.200 0.089 0.000 1.838 32 S HN 0.402 nan 8.310 nan 0.000 0.525 33 R N 1.677 122.263 120.500 0.143 0.000 2.596 33 R HA 0.638 4.978 4.340 -0.001 0.000 0.267 33 R C 1.771 178.080 176.300 0.014 0.000 1.026 33 R CA 0.163 56.284 56.100 0.036 0.000 1.087 33 R CB 1.094 31.340 30.300 -0.089 0.000 1.132 33 R HN 0.650 nan 8.270 nan 0.000 0.531 34 S N -0.176 115.495 115.700 -0.049 0.000 2.425 34 S HA -0.116 4.353 4.470 -0.001 0.000 0.225 34 S C 1.203 175.761 174.600 -0.071 0.000 1.024 34 S CA 0.895 59.063 58.200 -0.053 0.000 0.951 34 S CB -0.106 63.069 63.200 -0.042 0.000 0.796 34 S HN 0.731 nan 8.310 nan 0.000 0.498 35 D N 1.108 121.434 120.400 -0.124 0.000 2.224 35 D HA -0.158 4.482 4.640 -0.001 0.000 0.205 35 D C 1.431 177.736 176.300 0.009 0.000 0.965 35 D CA 1.087 55.029 54.000 -0.097 0.000 0.852 35 D CB -0.801 39.913 40.800 -0.142 0.000 0.947 35 D HN 0.446 nan 8.370 nan 0.000 0.494 36 H N -0.065 119.037 119.070 0.054 0.000 2.502 36 H HA 0.149 4.704 4.556 -0.001 0.000 0.283 36 H C 1.970 177.277 175.328 -0.036 0.000 1.015 36 H CA 0.094 56.210 56.048 0.113 0.000 1.298 36 H CB 0.162 30.073 29.762 0.248 0.000 1.411 36 H HN 0.150 nan 8.280 nan 0.000 0.556 37 L N 0.281 121.432 121.223 -0.121 0.000 2.341 37 L HA 0.121 4.461 4.340 -0.001 0.000 0.214 37 L C 1.937 178.708 176.870 -0.166 0.000 1.115 37 L CA 1.007 55.575 54.840 -0.455 0.000 0.820 37 L CB -0.591 41.236 42.059 -0.387 0.000 0.944 37 L HN 0.136 nan 8.230 nan 0.000 0.452 38 A N -0.258 122.534 122.820 -0.046 0.000 2.021 38 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 38 A C 2.163 179.776 177.584 0.049 0.000 1.163 38 A CA 1.168 53.208 52.037 0.006 0.000 0.676 38 A CB -0.417 18.591 19.000 0.012 0.000 0.818 38 A HN 0.494 nan 8.150 nan 0.000 0.453 39 E N -0.912 119.341 120.200 0.088 0.000 2.285 39 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 39 E C 1.710 178.378 176.600 0.114 0.000 0.997 39 E CA 1.244 57.717 56.400 0.121 0.000 0.845 39 E CB -0.930 28.875 29.700 0.175 0.000 0.782 39 E HN 0.888 nan 8.360 nan 0.000 0.491 40 H N 0.515 119.568 119.070 -0.028 0.000 2.462 40 H HA 0.000 4.556 4.556 -0.001 0.000 0.292 40 H C 1.810 177.019 175.328 -0.198 0.000 1.049 40 H CA 1.457 57.459 56.048 -0.078 0.000 1.334 40 H CB 0.335 30.010 29.762 -0.144 0.000 1.404 40 H HN 0.268 nan 8.280 nan 0.000 0.544 41 Q N 0.055 119.816 119.800 -0.065 0.000 2.515 41 Q HA -0.041 4.298 4.340 -0.001 0.000 0.212 41 Q C 1.798 177.734 176.000 -0.108 0.000 0.970 41 Q CA 0.445 56.201 55.803 -0.077 0.000 0.941 41 Q CB -0.017 28.754 28.738 0.055 0.000 0.998 41 Q HN 0.346 nan 8.270 nan 0.000 0.518 42 R N 0.189 120.614 120.500 -0.124 0.000 2.193 42 R HA -0.039 4.300 4.340 -0.001 0.000 0.213 42 R C 2.101 178.331 176.300 -0.116 0.000 1.055 42 R CA 1.457 57.513 56.100 -0.073 0.000 0.995 42 R CB -0.179 30.112 30.300 -0.015 0.000 0.893 42 R HN 0.403 nan 8.270 nan 0.000 0.459 43 T N -2.173 112.224 114.554 -0.261 0.000 3.043 43 T HA 0.060 4.410 4.350 -0.001 0.000 0.263 43 T C 0.670 175.306 174.700 -0.108 0.000 1.094 43 T CA 0.370 62.330 62.100 -0.234 0.000 1.127 43 T CB -0.156 68.496 68.868 -0.361 0.000 0.905 43 T HN 0.040 nan 8.240 nan 0.000 0.490 49 P HA -0.050 nan 4.420 nan 0.000 0.221 49 P C -0.437 176.782 177.300 -0.135 0.000 1.155 49 P CA 0.726 63.741 63.100 -0.142 0.000 0.812 49 P CB 0.175 31.655 31.700 -0.368 0.000 0.801 50 Y N 0.416 120.770 120.300 0.091 0.000 2.504 50 Y HA 0.489 5.039 4.550 -0.000 0.000 0.351 50 Y C 1.209 177.211 175.900 0.170 0.000 0.988 50 Y CA -0.727 57.448 58.100 0.126 0.000 1.239 50 Y CB -0.299 38.246 38.460 0.143 0.000 1.128 50 Y HN -0.240 nan 8.280 nan 0.000 0.525 51 K N 1.815 122.362 120.400 0.244 0.000 2.118 51 K HA 0.581 4.901 4.320 -0.001 0.000 0.254 51 K C -0.503 176.233 176.600 0.228 0.000 0.961 51 K CA -0.830 55.576 56.287 0.198 0.000 0.876 51 K CB 1.052 33.612 32.500 0.100 0.000 1.077 51 K HN 0.886 nan 8.250 nan 0.000 0.440 52 C N 4.056 123.504 119.300 0.247 0.000 2.499 52 C HA 0.449 4.909 4.460 -0.001 0.000 0.386 52 C C -1.250 173.833 174.990 0.155 0.000 1.293 52 C CA -1.494 57.684 59.018 0.268 0.000 1.884 52 C CB 0.181 28.172 27.740 0.419 0.000 2.509 52 C HN 0.821 nan 8.230 nan 0.000 0.566 53 P HA -0.043 nan 4.420 nan 0.000 0.234 53 P C 0.823 178.125 177.300 0.003 0.000 1.167 53 P CA 1.007 64.138 63.100 0.051 0.000 0.763 53 P CB 0.276 32.002 31.700 0.043 0.000 0.835 54 E N -0.796 119.388 120.200 -0.027 0.000 2.279 54 E HA -0.040 4.310 4.350 -0.001 0.000 0.199 54 E C 1.549 178.098 176.600 -0.084 0.000 0.893 54 E CA 0.830 57.143 56.400 -0.145 0.000 0.978 54 E CB -0.828 28.606 29.700 -0.444 0.000 0.964 54 E HN 0.241 nan 8.360 nan 0.000 0.486 55 C N -1.353 117.963 119.300 0.026 0.000 3.019 55 C HA 0.734 5.194 4.460 -0.001 0.000 0.295 55 C C 1.870 176.918 174.990 0.097 0.000 1.256 55 C CA 0.396 59.480 59.018 0.108 0.000 1.706 55 C CB -0.076 27.832 27.740 0.279 0.000 2.153 55 C HN 0.600 nan 8.230 nan 0.000 0.618 56 G N 0.980 109.842 108.800 0.103 0.000 2.175 56 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 56 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 56 G C 0.080 174.999 174.900 0.031 0.000 0.982 56 G CA 0.358 45.495 45.100 0.062 0.000 0.641 56 G HN 0.784 nan 8.290 nan 0.000 0.527 57 K N 1.461 121.878 120.400 0.029 0.000 2.447 57 K HA 0.524 4.844 4.320 -0.001 0.000 0.281 57 K C 0.858 177.332 176.600 -0.209 0.000 1.031 57 K CA 0.727 56.921 56.287 -0.154 0.000 1.019 57 K CB 0.012 32.349 32.500 -0.271 0.000 0.918 57 K HN 0.592 nan 8.250 nan 0.000 0.476 58 S N 3.359 118.855 115.700 -0.341 0.000 2.578 58 S HA 0.617 5.087 4.470 -0.001 0.000 0.283 58 S C -0.632 173.626 174.600 -0.570 0.000 1.195 58 S CA -0.574 57.483 58.200 -0.238 0.000 1.050 58 S CB 0.425 63.556 63.200 -0.115 0.000 1.012 58 S HN 0.421 nan 8.310 nan 0.000 0.511 59 F N 0.068 120.061 119.950 0.071 0.000 2.603 59 F HA 0.606 5.132 4.527 -0.001 0.000 0.317 59 F C 1.471 177.358 175.800 0.145 0.000 1.066 59 F CA -0.207 57.838 58.000 0.075 0.000 0.941 59 F CB 1.874 40.906 39.000 0.052 0.000 1.291 59 F HN 0.589 nan 8.300 nan 0.000 0.472 60 S N 0.192 116.066 115.700 0.290 0.000 2.406 60 S HA 0.269 4.739 4.470 -0.001 0.000 0.228 60 S C 0.584 175.351 174.600 0.278 0.000 1.020 60 S CA 1.511 59.846 58.200 0.225 0.000 0.965 60 S CB -0.895 62.384 63.200 0.132 0.000 0.798 60 S HN 0.775 nan 8.310 nan 0.000 0.488 61 D N -1.323 119.189 120.400 0.187 0.000 2.523 61 D HA 0.678 5.318 4.640 -0.001 0.000 0.236 61 D C 0.743 176.792 176.300 -0.418 0.000 1.094 61 D CA 0.174 54.147 54.000 -0.045 0.000 0.942 61 D CB 0.513 41.301 40.800 -0.019 0.000 1.447 61 D HN 0.344 nan 8.370 nan 0.000 0.479 62 K N -0.261 119.636 120.400 -0.839 0.000 2.097 62 K HA -0.050 4.270 4.320 -0.001 0.000 0.205 62 K C 1.943 178.325 176.600 -0.363 0.000 1.050 62 K CA 1.972 57.759 56.287 -0.834 0.000 0.938 62 K CB -0.646 31.422 32.500 -0.721 0.000 0.718 62 K HN 0.538 nan 8.250 nan 0.000 0.442 63 K N 0.591 120.843 120.400 -0.247 0.000 2.032 63 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 63 K C 1.533 178.023 176.600 -0.183 0.000 1.048 63 K CA 1.885 58.080 56.287 -0.154 0.000 0.927 63 K CB -0.157 32.286 32.500 -0.096 0.000 0.712 63 K HN 0.436 nan 8.250 nan 0.000 0.441 64 D N 0.884 121.154 120.400 -0.216 0.000 2.178 64 D HA -0.171 4.469 4.640 -0.001 0.000 0.202 64 D C 1.846 177.701 176.300 -0.742 0.000 0.974 64 D CA 0.630 54.423 54.000 -0.345 0.000 0.841 64 D CB -0.055 40.647 40.800 -0.164 0.000 0.953 64 D HN 0.243 nan 8.370 nan 0.000 0.478 65 L N 0.935 121.794 121.223 -0.607 0.000 2.027 65 L HA -0.144 4.196 4.340 -0.001 0.000 0.206 65 L C 2.023 178.746 176.870 -0.246 0.000 1.074 65 L CA 1.363 55.896 54.840 -0.512 0.000 0.745 65 L CB -0.589 41.401 42.059 -0.116 0.000 0.898 65 L HN 0.012 nan 8.230 nan 0.000 0.433 66 T N -0.170 114.277 114.554 -0.178 0.000 2.720 66 T HA -0.232 4.118 4.350 -0.001 0.000 0.268 66 T C 1.935 176.579 174.700 -0.093 0.000 1.037 66 T CA 1.559 63.601 62.100 -0.097 0.000 1.144 66 T CB -0.188 68.634 68.868 -0.077 0.000 0.864 66 T HN 0.335 nan 8.240 nan 0.000 0.444 67 R N -0.278 120.149 120.500 -0.122 0.000 2.073 67 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 67 R C 2.444 178.687 176.300 -0.095 0.000 1.134 67 R CA 1.653 57.704 56.100 -0.082 0.000 0.952 67 R CB -0.394 29.857 30.300 -0.082 0.000 0.850 67 R HN 0.512 nan 8.270 nan 0.000 0.433 68 H N 0.757 119.667 119.070 -0.268 0.000 2.353 68 H HA -0.082 4.474 4.556 -0.001 0.000 0.300 68 H C 1.795 177.055 175.328 -0.114 0.000 1.090 68 H CA 1.809 57.735 56.048 -0.204 0.000 1.327 68 H CB 0.033 29.615 29.762 -0.301 0.000 1.383 68 H HN 0.192 nan 8.280 nan 0.000 0.508 69 Q N -0.033 119.668 119.800 -0.164 0.000 2.234 69 Q HA -0.147 4.192 4.340 -0.001 0.000 0.206 69 Q C 2.228 178.148 176.000 -0.134 0.000 0.980 69 Q CA 1.289 57.031 55.803 -0.101 0.000 0.869 69 Q CB -0.005 28.740 28.738 0.011 0.000 0.912 69 Q HN 0.523 nan 8.270 nan 0.000 0.436 70 R N -0.157 120.260 120.500 -0.139 0.000 2.193 70 R HA -0.106 4.234 4.340 -0.001 0.000 0.229 70 R C 2.370 178.579 176.300 -0.152 0.000 1.110 70 R CA 1.613 57.650 56.100 -0.106 0.000 0.988 70 R CB -0.418 29.846 30.300 -0.061 0.000 0.871 70 R HN 0.393 nan 8.270 nan 0.000 0.458 71 T N -2.169 112.207 114.554 -0.296 0.000 3.035 71 T HA -0.072 4.278 4.350 -0.001 0.000 0.268 71 T C 1.431 175.940 174.700 -0.318 0.000 1.109 71 T CA 0.876 62.773 62.100 -0.337 0.000 1.119 71 T CB -0.084 68.496 68.868 -0.481 0.000 0.900 71 T HN 0.296 nan 8.240 nan 0.000 0.503 72 H N 1.107 120.090 119.070 -0.145 0.000 2.506 72 H HA 0.176 4.732 4.556 -0.000 0.000 0.289 72 H C 2.764 178.054 175.328 -0.064 0.000 1.009 72 H CA 1.691 57.685 56.048 -0.090 0.000 1.303 72 H CB -0.264 29.447 29.762 -0.085 0.000 1.453 72 H HN 0.628 nan 8.280 nan 0.000 0.526 73 T N -2.292 112.289 114.554 0.046 0.000 3.014 73 T HA 0.136 4.486 4.350 -0.001 0.000 0.263 73 T C 1.842 176.532 174.700 -0.016 0.000 1.078 73 T CA 1.020 63.126 62.100 0.010 0.000 1.135 73 T CB -0.154 68.710 68.868 -0.006 0.000 0.895 73 T HN 0.477 nan 8.240 nan 0.000 0.480 74 G N 1.242 110.022 108.800 -0.034 0.000 2.159 74 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.256 74 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.256 74 G C -0.174 174.693 174.900 -0.055 0.000 0.977 74 G CA 0.240 45.313 45.100 -0.046 0.000 0.652 74 G HN 0.805 nan 8.290 nan 0.000 0.531 75 E N 0.717 120.885 120.200 -0.054 0.000 2.376 75 E HA 0.345 4.695 4.350 -0.001 0.000 0.266 75 E C 0.030 176.587 176.600 -0.072 0.000 1.009 75 E CA 0.238 56.598 56.400 -0.065 0.000 0.902 75 E CB 0.156 29.817 29.700 -0.065 0.000 0.972 75 E HN 0.348 nan 8.360 nan 0.000 0.439 76 K N 5.745 126.091 120.400 -0.090 0.000 2.701 76 K HA 0.214 4.533 4.320 -0.001 0.000 0.212 76 K C -2.146 174.371 176.600 -0.139 0.000 1.035 76 K CA -1.474 54.764 56.287 -0.081 0.000 1.048 76 K CB 1.597 34.040 32.500 -0.094 0.000 1.234 76 K HN 0.312 nan 8.250 nan 0.000 0.540 77 P HA -0.102 nan 4.420 nan 0.000 0.225 77 P C -0.561 176.416 177.300 -0.538 0.000 1.156 77 P CA 0.752 63.539 63.100 -0.521 0.000 0.787 77 P CB 0.116 31.288 31.700 -0.879 0.000 0.802 78 Y N 0.485 120.837 120.300 0.086 0.000 2.404 78 Y HA 0.396 4.945 4.550 -0.001 0.000 0.344 78 Y C 0.912 176.923 175.900 0.185 0.000 0.970 78 Y CA -0.999 57.174 58.100 0.121 0.000 1.180 78 Y CB 0.573 39.105 38.460 0.120 0.000 1.138 78 Y HN -0.263 nan 8.280 nan 0.000 0.510 79 K N 2.739 123.281 120.400 0.237 0.000 2.159 79 K HA 0.492 4.812 4.320 -0.001 0.000 0.266 79 K C -0.768 175.971 176.600 0.231 0.000 0.975 79 K CA -0.719 55.693 56.287 0.208 0.000 0.865 79 K CB 1.024 33.587 32.500 0.105 0.000 1.087 79 K HN 0.840 nan 8.250 nan 0.000 0.446 80 C N 6.694 126.164 119.300 0.284 0.000 2.566 80 C HA 0.289 4.749 4.460 -0.001 0.000 0.393 80 C C -1.405 173.695 174.990 0.182 0.000 1.309 80 C CA -1.774 57.419 59.018 0.292 0.000 1.801 80 C CB -0.061 27.964 27.740 0.476 0.000 2.493 80 C HN 0.740 nan 8.230 nan 0.000 0.575 81 P HA -0.040 nan 4.420 nan 0.000 0.223 81 P C 1.126 178.441 177.300 0.025 0.000 1.151 81 P CA 1.035 64.174 63.100 0.065 0.000 0.787 81 P CB 0.219 31.947 31.700 0.047 0.000 0.788 82 E N -1.053 119.150 120.200 0.005 0.000 2.140 82 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 82 E C 1.294 177.813 176.600 -0.135 0.000 0.973 82 E CA 1.141 57.450 56.400 -0.152 0.000 0.829 82 E CB -0.109 29.331 29.700 -0.432 0.000 0.781 82 E HN 0.310 nan 8.360 nan 0.000 0.466 83 C N -3.198 116.122 119.300 0.034 0.000 3.642 83 C HA 0.680 5.140 4.460 -0.001 0.000 0.305 83 C C 1.645 176.706 174.990 0.118 0.000 1.492 83 C CA 0.157 59.237 59.018 0.103 0.000 1.809 83 C CB 0.093 27.989 27.740 0.261 0.000 2.639 83 C HN 0.466 nan 8.230 nan 0.000 0.672 84 G N 1.687 110.561 108.800 0.123 0.000 2.179 84 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.260 84 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.260 84 G C 0.068 175.015 174.900 0.078 0.000 0.977 84 G CA 0.596 45.749 45.100 0.088 0.000 0.641 84 G HN 0.918 nan 8.290 nan 0.000 0.533 85 K N 0.986 121.453 120.400 0.112 0.000 2.401 85 K HA 0.464 4.784 4.320 -0.001 0.000 0.278 85 K C 0.190 176.777 176.600 -0.022 0.000 1.018 85 K CA 0.241 56.517 56.287 -0.019 0.000 0.981 85 K CB 0.210 32.651 32.500 -0.099 0.000 0.933 85 K HN 0.126 nan 8.250 nan 0.000 0.477 86 S N 2.591 118.152 115.700 -0.232 0.000 2.549 86 S HA 0.595 5.065 4.470 -0.001 0.000 0.297 86 S C -1.149 173.133 174.600 -0.530 0.000 1.115 86 S CA -0.641 57.462 58.200 -0.161 0.000 1.059 86 S CB 0.508 63.644 63.200 -0.107 0.000 1.046 86 S HN 0.433 nan 8.310 nan 0.000 0.506 87 F N 0.378 120.349 119.950 0.035 0.000 2.588 87 F HA 0.316 4.842 4.527 -0.001 0.000 0.314 87 F C 1.482 177.353 175.800 0.119 0.000 1.069 87 F CA -0.832 57.206 58.000 0.063 0.000 0.931 87 F CB 1.785 40.838 39.000 0.088 0.000 1.260 87 F HN 0.624 nan 8.300 nan 0.000 0.465 88 S N -0.164 115.674 115.700 0.230 0.000 2.453 88 S HA 0.077 4.546 4.470 -0.001 0.000 0.231 88 S C 0.221 175.020 174.600 0.331 0.000 1.005 88 S CA 0.511 58.821 58.200 0.184 0.000 0.949 88 S CB -0.153 63.096 63.200 0.081 0.000 0.774 88 S HN 0.696 nan 8.310 nan 0.000 0.510 89 Q N -0.407 119.603 119.800 0.351 0.000 2.372 89 Q HA 0.457 4.796 4.340 -0.001 0.000 0.273 89 Q C 0.216 176.181 176.000 -0.060 0.000 1.078 89 Q CA -0.788 55.119 55.803 0.172 0.000 0.806 89 Q CB 1.936 30.716 28.738 0.070 0.000 1.332 89 Q HN 0.095 nan 8.270 nan 0.000 0.435 90 R N 0.888 121.063 120.500 -0.542 0.000 2.091 90 R HA -0.169 4.171 4.340 -0.001 0.000 0.238 90 R C 1.796 177.914 176.300 -0.302 0.000 1.136 90 R CA 1.891 57.599 56.100 -0.654 0.000 0.959 90 R CB -0.117 29.726 30.300 -0.763 0.000 0.856 90 R HN 0.783 nan 8.270 nan 0.000 0.437 91 A N 0.956 123.651 122.820 -0.208 0.000 1.969 91 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 91 A C 1.628 179.128 177.584 -0.140 0.000 1.169 91 A CA 1.377 53.329 52.037 -0.142 0.000 0.635 91 A CB -0.339 18.605 19.000 -0.093 0.000 0.810 91 A HN 0.318 nan 8.150 nan 0.000 0.445 92 N N 0.021 118.645 118.700 -0.126 0.000 2.216 92 N HA -0.063 4.677 4.740 -0.001 0.000 0.183 92 N C 1.679 176.881 175.510 -0.514 0.000 1.017 92 N CA 0.907 53.867 53.050 -0.151 0.000 0.861 92 N CB -0.455 38.071 38.487 0.064 0.000 0.986 92 N HN 0.502 nan 8.380 nan 0.000 0.428 93 L N 1.605 122.476 121.223 -0.588 0.000 2.046 93 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 93 L C 2.671 179.304 176.870 -0.394 0.000 1.077 93 L CA 1.710 56.061 54.840 -0.815 0.000 0.747 93 L CB -0.429 41.456 42.059 -0.290 0.000 0.896 93 L HN 0.162 nan 8.230 nan 0.000 0.432 94 R N -0.005 120.347 120.500 -0.246 0.000 2.091 94 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 94 R C 2.179 178.394 176.300 -0.143 0.000 1.136 94 R CA 1.776 57.783 56.100 -0.155 0.000 0.959 94 R CB -1.726 28.499 30.300 -0.124 0.000 0.856 94 R HN 0.690 nan 8.270 nan 0.000 0.437 95 A N 0.089 122.818 122.820 -0.152 0.000 1.898 95 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 95 A C 2.258 179.767 177.584 -0.124 0.000 1.181 95 A CA 1.859 53.833 52.037 -0.105 0.000 0.620 95 A CB -0.686 18.270 19.000 -0.072 0.000 0.819 95 A HN 0.849 nan 8.150 nan 0.000 0.442 96 H N -0.064 118.829 119.070 -0.296 0.000 2.353 96 H HA -0.114 4.442 4.556 -0.001 0.000 0.300 96 H C 2.036 177.229 175.328 -0.225 0.000 1.090 96 H CA 2.204 58.086 56.048 -0.276 0.000 1.327 96 H CB -0.256 29.200 29.762 -0.510 0.000 1.383 96 H HN 0.564 nan 8.280 nan 0.000 0.508 97 Q N -0.035 119.594 119.800 -0.285 0.000 2.181 97 Q HA -0.138 4.202 4.340 -0.001 0.000 0.205 97 Q C 2.292 178.192 176.000 -0.167 0.000 0.980 97 Q CA 1.267 56.966 55.803 -0.174 0.000 0.862 97 Q CB -0.019 28.695 28.738 -0.040 0.000 0.905 97 Q HN 0.525 nan 8.270 nan 0.000 0.429 98 R N -0.013 120.389 120.500 -0.164 0.000 2.189 98 R HA -0.086 4.254 4.340 -0.001 0.000 0.223 98 R C 2.462 178.681 176.300 -0.135 0.000 1.092 98 R CA 1.588 57.620 56.100 -0.113 0.000 0.989 98 R CB -0.268 29.986 30.300 -0.076 0.000 0.876 98 R HN 0.379 nan 8.270 nan 0.000 0.457 99 T N -2.087 112.317 114.554 -0.248 0.000 2.985 99 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 99 T C 1.593 176.155 174.700 -0.229 0.000 1.076 99 T CA 0.815 62.769 62.100 -0.243 0.000 1.135 99 T CB -0.117 68.579 68.868 -0.286 0.000 0.890 99 T HN 0.218 nan 8.240 nan 0.000 0.480 100 H N 1.979 120.949 119.070 -0.166 0.000 2.343 100 H HA 0.059 4.615 4.556 -0.001 0.000 0.303 100 H C 2.907 178.191 175.328 -0.073 0.000 1.068 100 H CA 2.094 58.077 56.048 -0.110 0.000 1.359 100 H CB -0.793 28.898 29.762 -0.118 0.000 1.402 100 H HN 0.656 nan 8.280 nan 0.000 0.515 101 T N -2.581 111.998 114.554 0.043 0.000 3.023 101 T HA 0.103 4.452 4.350 -0.001 0.000 0.266 101 T C 1.756 176.445 174.700 -0.018 0.000 1.093 101 T CA 1.068 63.171 62.100 0.005 0.000 1.129 101 T CB -0.272 68.589 68.868 -0.012 0.000 0.899 101 T HN 0.542 nan 8.240 nan 0.000 0.491 102 G N 1.287 110.067 108.800 -0.033 0.000 2.136 102 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.242 102 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.242 102 G C -0.267 174.603 174.900 -0.050 0.000 0.989 102 G CA 0.034 45.109 45.100 -0.042 0.000 0.682 102 G HN 0.664 nan 8.290 nan 0.000 0.522 103 E N 0.658 120.827 120.200 -0.051 0.000 2.292 103 E HA 0.306 4.656 4.350 -0.001 0.000 0.265 103 E C 0.258 176.824 176.600 -0.057 0.000 1.093 103 E CA 0.329 56.694 56.400 -0.059 0.000 0.922 103 E CB 0.315 29.979 29.700 -0.061 0.000 1.001 103 E HN 0.334 nan 8.360 nan 0.000 0.444 104 K N 4.821 125.180 120.400 -0.067 0.000 2.540 104 K HA 0.184 4.503 4.320 -0.001 0.000 0.218 104 K C -2.093 174.449 176.600 -0.097 0.000 1.017 104 K CA -1.561 54.697 56.287 -0.048 0.000 1.029 104 K CB 1.362 33.818 32.500 -0.075 0.000 1.348 104 K HN 0.242 nan 8.250 nan 0.000 0.508 105 P HA -0.103 nan 4.420 nan 0.000 0.230 105 P C -0.730 176.251 177.300 -0.533 0.000 1.158 105 P CA 0.698 63.542 63.100 -0.426 0.000 0.769 105 P CB 0.105 31.434 31.700 -0.619 0.000 0.807 106 Y N 0.149 120.499 120.300 0.082 0.000 2.334 106 Y HA 0.593 5.143 4.550 -0.001 0.000 0.336 106 Y C 0.528 176.543 175.900 0.192 0.000 0.960 106 Y CA -1.377 56.801 58.100 0.130 0.000 1.164 106 Y CB 1.142 39.699 38.460 0.162 0.000 1.155 106 Y HN -0.163 nan 8.280 nan 0.000 0.478 107 A N 2.162 125.136 122.820 0.257 0.000 2.312 107 A HA 0.515 4.834 4.320 -0.001 0.000 0.326 107 A C -0.700 177.042 177.584 0.263 0.000 1.172 107 A CA -0.699 51.471 52.037 0.221 0.000 0.821 107 A CB 0.642 19.704 19.000 0.102 0.000 1.166 107 A HN 0.923 nan 8.150 nan 0.000 0.493 108 C N 5.024 124.510 119.300 0.310 0.000 2.482 108 C HA 0.503 4.962 4.460 -0.001 0.000 0.378 108 C C -0.562 174.540 174.990 0.187 0.000 1.284 108 C CA -1.332 57.873 59.018 0.311 0.000 1.826 108 C CB 0.211 28.240 27.740 0.482 0.000 2.473 108 C HN 0.732 nan 8.230 nan 0.000 0.562 109 P HA -0.071 nan 4.420 nan 0.000 0.226 109 P C 1.206 178.519 177.300 0.021 0.000 1.153 109 P CA 1.184 64.324 63.100 0.067 0.000 0.777 109 P CB 0.218 31.950 31.700 0.053 0.000 0.794 110 E N 0.074 120.267 120.200 -0.012 0.000 2.075 110 E HA -0.042 4.307 4.350 -0.001 0.000 0.190 110 E C 1.984 178.515 176.600 -0.115 0.000 0.969 110 E CA 1.357 57.664 56.400 -0.156 0.000 0.815 110 E CB -0.689 28.726 29.700 -0.474 0.000 0.776 110 E HN 0.562 nan 8.360 nan 0.000 0.457 111 C N -1.913 117.395 119.300 0.013 0.000 3.336 111 C HA 0.783 5.243 4.460 -0.001 0.000 0.291 111 C C 2.120 177.173 174.990 0.105 0.000 1.363 111 C CA 0.399 59.475 59.018 0.096 0.000 1.737 111 C CB -0.184 27.711 27.740 0.258 0.000 2.274 111 C HN 0.787 nan 8.230 nan 0.000 0.663 112 G N 1.375 110.238 108.800 0.104 0.000 2.234 112 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 112 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 112 G C 0.256 175.185 174.900 0.048 0.000 0.987 112 G CA 0.492 45.633 45.100 0.068 0.000 0.625 112 G HN 0.717 nan 8.290 nan 0.000 0.532 113 K N 0.650 121.084 120.400 0.057 0.000 2.414 113 K HA 0.534 4.854 4.320 -0.001 0.000 0.272 113 K C 0.918 177.406 176.600 -0.188 0.000 0.993 113 K CA 0.378 56.601 56.287 -0.107 0.000 0.964 113 K CB 1.293 33.687 32.500 -0.177 0.000 0.925 113 K HN 1.364 nan 8.250 nan 0.000 0.487 114 S N 0.550 115.993 115.700 -0.429 0.000 2.607 114 S HA 0.836 5.305 4.470 -0.001 0.000 0.303 114 S C -0.738 173.372 174.600 -0.816 0.000 1.086 114 S CA -0.883 57.105 58.200 -0.353 0.000 0.995 114 S CB 0.651 63.761 63.200 -0.149 0.000 1.084 114 S HN 0.416 nan 8.310 nan 0.000 0.507 115 F N 0.383 120.383 119.950 0.084 0.000 2.576 115 F HA 0.454 4.981 4.527 -0.001 0.000 0.313 115 F C 1.556 177.484 175.800 0.215 0.000 1.078 115 F CA -0.878 57.210 58.000 0.148 0.000 0.921 115 F CB 2.288 41.397 39.000 0.182 0.000 1.232 115 F HN 0.757 nan 8.300 nan 0.000 0.459 116 S N 0.315 116.221 115.700 0.344 0.000 2.423 116 S HA 0.019 4.488 4.470 -0.001 0.000 0.231 116 S C 0.215 175.005 174.600 0.317 0.000 1.014 116 S CA 0.678 59.029 58.200 0.253 0.000 0.965 116 S CB -0.215 63.099 63.200 0.190 0.000 0.785 116 S HN 0.718 nan 8.310 nan 0.000 0.495 117 Q N -0.597 119.371 119.800 0.280 0.000 2.345 117 Q HA 0.462 4.802 4.340 -0.001 0.000 0.275 117 Q C -0.141 175.691 176.000 -0.281 0.000 1.063 117 Q CA -0.680 55.095 55.803 -0.046 0.000 0.819 117 Q CB 1.854 30.305 28.738 -0.478 0.000 1.356 117 Q HN 0.107 nan 8.270 nan 0.000 0.418 118 L N 2.311 123.049 121.223 -0.807 0.000 2.043 118 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 118 L C 1.893 178.533 176.870 -0.383 0.000 1.075 118 L CA 2.775 57.087 54.840 -0.880 0.000 0.752 118 L CB -0.666 40.885 42.059 -0.846 0.000 0.891 118 L HN 0.917 nan 8.230 nan 0.000 0.432 119 A N -1.867 120.780 122.820 -0.288 0.000 2.019 119 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 119 A C 2.095 179.651 177.584 -0.047 0.000 1.164 119 A CA 1.700 53.648 52.037 -0.148 0.000 0.644 119 A CB -0.962 17.966 19.000 -0.121 0.000 0.805 119 A HN 0.741 nan 8.150 nan 0.000 0.449 120 H N -1.688 117.307 119.070 -0.125 0.000 2.395 120 H HA -0.040 4.516 4.556 -0.001 0.000 0.299 120 H C 2.056 177.101 175.328 -0.470 0.000 1.070 120 H CA 0.946 56.908 56.048 -0.145 0.000 1.356 120 H CB 0.024 29.830 29.762 0.072 0.000 1.401 120 H HN 0.437 nan 8.280 nan 0.000 0.524 121 L N 1.293 122.302 121.223 -0.357 0.000 2.046 121 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 121 L C 2.114 178.802 176.870 -0.302 0.000 1.077 121 L CA 1.473 55.954 54.840 -0.599 0.000 0.747 121 L CB -0.294 41.677 42.059 -0.147 0.000 0.896 121 L HN 0.054 nan 8.230 nan 0.000 0.432 122 R N 0.192 120.585 120.500 -0.178 0.000 2.096 122 R HA -0.016 4.323 4.340 -0.001 0.000 0.235 122 R C 2.220 178.472 176.300 -0.080 0.000 1.127 122 R CA 1.334 57.376 56.100 -0.098 0.000 0.968 122 R CB -1.457 28.800 30.300 -0.072 0.000 0.861 122 R HN 0.556 nan 8.270 nan 0.000 0.440 123 A N 0.251 123.022 122.820 -0.082 0.000 1.897 123 A HA -0.190 4.130 4.320 -0.001 0.000 0.215 123 A C 2.096 179.625 177.584 -0.092 0.000 1.181 123 A CA 1.706 53.712 52.037 -0.050 0.000 0.620 123 A CB -0.675 18.313 19.000 -0.019 0.000 0.821 123 A HN 0.456 nan 8.150 nan 0.000 0.443 124 H N -0.031 118.874 119.070 -0.274 0.000 2.353 124 H HA -0.113 4.443 4.556 -0.001 0.000 0.300 124 H C 2.029 177.228 175.328 -0.214 0.000 1.090 124 H CA 2.186 58.061 56.048 -0.288 0.000 1.327 124 H CB -0.256 29.169 29.762 -0.562 0.000 1.383 124 H HN 0.555 nan 8.280 nan 0.000 0.508 125 Q N -0.022 119.656 119.800 -0.203 0.000 2.297 125 Q HA -0.133 4.207 4.340 -0.001 0.000 0.208 125 Q C 2.115 178.031 176.000 -0.140 0.000 0.981 125 Q CA 1.196 56.934 55.803 -0.108 0.000 0.876 125 Q CB 0.002 28.749 28.738 0.015 0.000 0.921 125 Q HN 0.532 nan 8.270 nan 0.000 0.446 126 R N 0.004 120.411 120.500 -0.155 0.000 2.235 126 R HA -0.057 4.282 4.340 -0.001 0.000 0.213 126 R C 2.303 178.505 176.300 -0.163 0.000 1.059 126 R CA 1.477 57.509 56.100 -0.113 0.000 0.997 126 R CB -0.214 30.050 30.300 -0.060 0.000 0.884 126 R HN 0.357 nan 8.270 nan 0.000 0.462 127 T N -2.129 112.234 114.554 -0.318 0.000 3.055 127 T HA -0.059 4.291 4.350 -0.001 0.000 0.265 127 T C 1.484 175.992 174.700 -0.320 0.000 1.111 127 T CA 0.796 62.693 62.100 -0.339 0.000 1.118 127 T CB -0.072 68.527 68.868 -0.449 0.000 0.909 127 T HN 0.237 nan 8.240 nan 0.000 0.501 128 H N 1.677 120.647 119.070 -0.166 0.000 2.388 128 H HA 0.120 4.676 4.556 -0.001 0.000 0.304 128 H C 2.899 178.185 175.328 -0.070 0.000 1.049 128 H CA 1.999 57.983 56.048 -0.105 0.000 1.371 128 H CB -0.676 29.026 29.762 -0.100 0.000 1.436 128 H HN 0.628 nan 8.280 nan 0.000 0.544 129 T N -2.263 112.322 114.554 0.051 0.000 2.985 129 T HA 0.100 4.450 4.350 -0.001 0.000 0.266 129 T C 1.845 176.535 174.700 -0.017 0.000 1.076 129 T CA 1.225 63.331 62.100 0.011 0.000 1.135 129 T CB -0.271 68.595 68.868 -0.003 0.000 0.890 129 T HN 0.538 nan 8.240 nan 0.000 0.480 130 G N 1.272 110.051 108.800 -0.036 0.000 2.179 130 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 130 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 130 G C -0.195 174.672 174.900 -0.055 0.000 0.977 130 G CA 0.138 45.209 45.100 -0.048 0.000 0.641 130 G HN 0.691 nan 8.290 nan 0.000 0.533 131 E N 0.348 120.517 120.200 -0.052 0.000 2.414 131 E HA 0.393 4.742 4.350 -0.001 0.000 0.263 131 E C 0.272 176.833 176.600 -0.064 0.000 1.000 131 E CA 0.504 56.867 56.400 -0.062 0.000 0.914 131 E CB 0.393 30.056 29.700 -0.062 0.000 0.948 131 E HN 0.323 nan 8.360 nan 0.000 0.444 132 K N 3.712 124.064 120.400 -0.081 0.000 2.895 132 K HA 0.166 4.486 4.320 -0.001 0.000 0.191 132 K C -2.231 174.297 176.600 -0.120 0.000 1.117 132 K CA -1.246 55.002 56.287 -0.065 0.000 0.988 132 K CB 1.390 33.836 32.500 -0.090 0.000 1.181 132 K HN 0.244 nan 8.250 nan 0.000 0.598 133 P HA -0.095 nan 4.420 nan 0.000 0.234 133 P C -0.781 176.111 177.300 -0.680 0.000 1.167 133 P CA 0.706 63.488 63.100 -0.529 0.000 0.763 133 P CB 0.059 31.291 31.700 -0.779 0.000 0.835 134 Y N -0.112 120.223 120.300 0.057 0.000 2.338 134 Y HA 0.419 4.969 4.550 -0.001 0.000 0.328 134 Y C 0.675 176.669 175.900 0.157 0.000 0.965 134 Y CA -1.238 56.915 58.100 0.088 0.000 1.208 134 Y CB 1.387 39.886 38.460 0.065 0.000 1.132 134 Y HN -0.317 nan 8.280 nan 0.000 0.469 135 K N 2.570 123.102 120.400 0.220 0.000 2.159 135 K HA 0.512 4.832 4.320 -0.001 0.000 0.266 135 K C -0.627 176.123 176.600 0.251 0.000 0.975 135 K CA -0.660 55.747 56.287 0.200 0.000 0.865 135 K CB 1.070 33.628 32.500 0.097 0.000 1.087 135 K HN 0.842 nan 8.250 nan 0.000 0.446 136 C N 6.645 126.132 119.300 0.311 0.000 2.629 136 C HA 0.255 4.714 4.460 -0.001 0.000 0.410 136 C C -1.343 173.777 174.990 0.216 0.000 1.339 136 C CA -1.710 57.505 59.018 0.328 0.000 1.810 136 C CB -0.075 27.963 27.740 0.497 0.000 2.549 136 C HN 0.739 nan 8.230 nan 0.000 0.589 137 P HA -0.020 nan 4.420 nan 0.000 0.223 137 P C 1.450 178.792 177.300 0.069 0.000 1.151 137 P CA 0.939 64.102 63.100 0.105 0.000 0.787 137 P CB 0.160 31.913 31.700 0.088 0.000 0.788 138 E N -0.947 119.294 120.200 0.069 0.000 2.060 138 E HA -0.068 4.281 4.350 -0.001 0.000 0.189 138 E C 2.064 178.626 176.600 -0.065 0.000 0.974 138 E CA 1.464 57.828 56.400 -0.060 0.000 0.808 138 E CB -1.263 28.284 29.700 -0.255 0.000 0.768 138 E HN 0.560 nan 8.360 nan 0.000 0.453 139 C N -1.428 117.919 119.300 0.078 0.000 3.228 139 C HA 0.750 5.210 4.460 -0.001 0.000 0.290 139 C C 2.126 177.194 174.990 0.130 0.000 1.301 139 C CA 0.165 59.258 59.018 0.126 0.000 1.703 139 C CB -0.090 27.830 27.740 0.299 0.000 2.141 139 C HN 0.674 nan 8.230 nan 0.000 0.656 140 G N 1.374 110.256 108.800 0.135 0.000 2.179 140 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 140 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 140 G C 0.109 175.047 174.900 0.063 0.000 0.977 140 G CA 0.584 45.736 45.100 0.088 0.000 0.641 140 G HN 0.849 nan 8.290 nan 0.000 0.533 141 K N 1.076 121.529 120.400 0.087 0.000 2.401 141 K HA 0.465 4.785 4.320 -0.001 0.000 0.278 141 K C 0.176 176.688 176.600 -0.147 0.000 1.018 141 K CA 0.189 56.421 56.287 -0.093 0.000 0.981 141 K CB 0.212 32.600 32.500 -0.185 0.000 0.933 141 K HN 0.143 nan 8.250 nan 0.000 0.477 142 S N 2.695 118.185 115.700 -0.351 0.000 2.525 142 S HA 0.555 5.024 4.470 -0.001 0.000 0.290 142 S C -1.103 173.136 174.600 -0.601 0.000 1.152 142 S CA -0.612 57.435 58.200 -0.255 0.000 1.072 142 S CB 0.446 63.549 63.200 -0.161 0.000 1.027 142 S HN 0.395 nan 8.310 nan 0.000 0.500 143 F N 0.483 120.445 119.950 0.020 0.000 2.576 143 F HA 0.306 4.832 4.527 -0.000 0.000 0.313 143 F C 1.463 177.326 175.800 0.105 0.000 1.078 143 F CA -0.846 57.177 58.000 0.037 0.000 0.921 143 F CB 1.791 40.813 39.000 0.037 0.000 1.232 143 F HN 0.611 nan 8.300 nan 0.000 0.459 144 S N 0.658 116.496 115.700 0.229 0.000 2.453 144 S HA 0.138 4.608 4.470 -0.001 0.000 0.231 144 S C 0.576 175.362 174.600 0.309 0.000 1.005 144 S CA 0.437 58.747 58.200 0.184 0.000 0.949 144 S CB -0.103 63.141 63.200 0.075 0.000 0.774 144 S HN 0.611 nan 8.310 nan 0.000 0.510 145 R N 0.187 120.852 120.500 0.276 0.000 2.628 145 R HA 0.407 4.747 4.340 -0.001 0.000 0.288 145 R C 0.423 176.574 176.300 -0.247 0.000 0.980 145 R CA -0.459 55.671 56.100 0.050 0.000 0.891 145 R CB 1.430 31.725 30.300 -0.009 0.000 1.188 145 R HN 0.177 nan 8.270 nan 0.000 0.450 146 E N 1.487 121.186 120.200 -0.836 0.000 2.077 146 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 146 E C 0.992 177.148 176.600 -0.740 0.000 0.989 146 E CA 2.026 57.813 56.400 -1.021 0.000 0.800 146 E CB 0.269 29.248 29.700 -1.201 0.000 0.746 146 E HN 0.653 nan 8.360 nan 0.000 0.452 147 D N 0.082 120.219 120.400 -0.439 0.000 2.144 147 D HA -0.201 4.439 4.640 -0.001 0.000 0.199 147 D C 1.353 177.529 176.300 -0.206 0.000 0.984 147 D CA 0.948 54.794 54.000 -0.257 0.000 0.834 147 D CB -0.647 40.087 40.800 -0.111 0.000 0.955 147 D HN 0.120 nan 8.370 nan 0.000 0.465 148 N N 0.105 118.680 118.700 -0.208 0.000 2.331 148 N HA -0.046 4.694 4.740 -0.001 0.000 0.180 148 N C 1.886 177.122 175.510 -0.457 0.000 1.019 148 N CA 0.306 53.232 53.050 -0.207 0.000 0.881 148 N CB -0.280 38.156 38.487 -0.085 0.000 0.972 148 N HN 0.232 nan 8.380 nan 0.000 0.435 149 L N 1.116 122.030 121.223 -0.515 0.000 2.056 149 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 149 L C 1.921 178.650 176.870 -0.235 0.000 1.078 149 L CA 1.885 56.367 54.840 -0.597 0.000 0.749 149 L CB -0.842 41.066 42.059 -0.252 0.000 0.901 149 L HN 0.140 nan 8.230 nan 0.000 0.433 150 H N -0.424 118.540 119.070 -0.177 0.000 2.353 150 H HA -0.106 4.450 4.556 -0.001 0.000 0.300 150 H C 2.341 177.609 175.328 -0.100 0.000 1.090 150 H CA 2.050 58.036 56.048 -0.103 0.000 1.327 150 H CB -1.122 28.595 29.762 -0.075 0.000 1.383 150 H HN 0.583 nan 8.280 nan 0.000 0.508 151 T N -1.506 113.048 114.554 -0.000 0.000 2.821 151 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 151 T C 2.007 176.668 174.700 -0.066 0.000 1.046 151 T CA 1.638 63.726 62.100 -0.019 0.000 1.139 151 T CB -0.570 68.287 68.868 -0.018 0.000 0.871 151 T HN 0.529 nan 8.240 nan 0.000 0.454 152 H N 1.313 120.227 119.070 -0.262 0.000 2.353 152 H HA 0.027 4.583 4.556 -0.001 0.000 0.300 152 H C 2.382 177.579 175.328 -0.218 0.000 1.090 152 H CA 1.864 57.743 56.048 -0.281 0.000 1.327 152 H CB -0.468 28.983 29.762 -0.519 0.000 1.383 152 H HN 0.468 nan 8.280 nan 0.000 0.508 153 Q N 0.039 119.706 119.800 -0.221 0.000 2.234 153 Q HA -0.139 4.201 4.340 -0.001 0.000 0.206 153 Q C 2.173 178.074 176.000 -0.166 0.000 0.980 153 Q CA 1.189 56.898 55.803 -0.158 0.000 0.869 153 Q CB -0.012 28.750 28.738 0.040 0.000 0.912 153 Q HN 0.537 nan 8.270 nan 0.000 0.436 154 R N 0.003 120.416 120.500 -0.144 0.000 2.235 154 R HA -0.071 4.268 4.340 -0.001 0.000 0.213 154 R C 2.374 178.591 176.300 -0.138 0.000 1.059 154 R CA 1.523 57.567 56.100 -0.093 0.000 0.997 154 R CB -0.237 30.042 30.300 -0.034 0.000 0.884 154 R HN 0.379 nan 8.270 nan 0.000 0.462 155 T N -2.083 112.301 114.554 -0.283 0.000 3.035 155 T HA -0.083 4.267 4.350 -0.001 0.000 0.268 155 T C 1.478 176.030 174.700 -0.246 0.000 1.109 155 T CA 0.907 62.837 62.100 -0.284 0.000 1.119 155 T CB -0.095 68.557 68.868 -0.360 0.000 0.900 155 T HN 0.239 nan 8.240 nan 0.000 0.503 156 H N 1.508 120.485 119.070 -0.154 0.000 2.418 156 H HA 0.153 4.708 4.556 -0.001 0.000 0.300 156 H C 2.836 178.128 175.328 -0.061 0.000 1.041 156 H CA 1.856 57.846 56.048 -0.096 0.000 1.364 156 H CB -0.582 29.123 29.762 -0.095 0.000 1.439 156 H HN 0.642 nan 8.280 nan 0.000 0.540 157 T N -2.533 112.056 114.554 0.058 0.000 3.023 157 T HA 0.135 4.485 4.350 -0.001 0.000 0.266 157 T C 1.884 176.583 174.700 -0.001 0.000 1.093 157 T CA 1.113 63.226 62.100 0.022 0.000 1.129 157 T CB -0.162 68.709 68.868 0.005 0.000 0.899 157 T HN 0.503 nan 8.240 nan 0.000 0.491 158 G N 1.167 109.958 108.800 -0.015 0.000 2.205 158 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.261 158 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.261 158 G C -0.101 174.781 174.900 -0.030 0.000 0.980 158 G CA 0.278 45.363 45.100 -0.025 0.000 0.632 158 G HN 0.805 nan 8.290 nan 0.000 0.533 159 E N 0.948 121.133 120.200 -0.025 0.000 2.529 159 E HA 0.226 4.576 4.350 -0.001 0.000 0.259 159 E C 0.066 176.661 176.600 -0.009 0.000 0.966 159 E CA 0.555 56.941 56.400 -0.024 0.000 0.937 159 E CB 0.099 29.784 29.700 -0.025 0.000 0.923 159 E HN 0.385 nan 8.360 nan 0.000 0.468 160 K N 5.679 126.071 120.400 -0.013 0.000 2.687 160 K HA 0.202 4.522 4.320 -0.001 0.000 0.197 160 K C -2.112 174.495 176.600 0.013 0.000 1.049 160 K CA -1.445 54.855 56.287 0.020 0.000 1.030 160 K CB 1.447 33.925 32.500 -0.036 0.000 1.261 160 K HN 0.321 nan 8.250 nan 0.000 0.565 161 P HA -0.115 nan 4.420 nan 0.000 0.226 161 P C -0.579 176.556 177.300 -0.275 0.000 1.153 161 P CA 0.755 63.719 63.100 -0.227 0.000 0.777 161 P CB 0.103 31.525 31.700 -0.463 0.000 0.794 162 Y N -0.407 119.934 120.300 0.069 0.000 2.404 162 Y HA 0.369 4.919 4.550 -0.000 0.000 0.344 162 Y C 0.907 176.892 175.900 0.143 0.000 0.970 162 Y CA -0.760 57.400 58.100 0.100 0.000 1.180 162 Y CB 0.876 39.403 38.460 0.112 0.000 1.138 162 Y HN -0.392 nan 8.280 nan 0.000 0.510 163 K N 2.921 123.451 120.400 0.217 0.000 2.138 163 K HA 0.449 4.768 4.320 -0.001 0.000 0.263 163 K C -0.573 176.149 176.600 0.203 0.000 0.965 163 K CA -0.864 55.530 56.287 0.178 0.000 0.868 163 K CB 1.210 33.764 32.500 0.089 0.000 1.083 163 K HN 0.918 nan 8.250 nan 0.000 0.443 164 C N 6.505 125.943 119.300 0.229 0.000 2.576 164 C HA 0.443 4.902 4.460 -0.001 0.000 0.401 164 C C -1.256 173.820 174.990 0.142 0.000 1.314 164 C CA -1.678 57.483 59.018 0.239 0.000 1.855 164 C CB 0.091 28.054 27.740 0.372 0.000 2.537 164 C HN 0.829 nan 8.230 nan 0.000 0.578 165 P HA 0.090 nan 4.420 nan 0.000 0.225 165 P C 1.309 178.618 177.300 0.016 0.000 1.156 165 P CA 1.537 64.668 63.100 0.052 0.000 0.787 165 P CB 0.233 31.959 31.700 0.043 0.000 0.802 166 E N -0.794 119.402 120.200 -0.006 0.000 2.276 166 E HA -0.005 4.344 4.350 -0.001 0.000 0.193 166 E C 1.818 178.336 176.600 -0.137 0.000 0.983 166 E CA 1.296 57.621 56.400 -0.124 0.000 0.861 166 E CB -1.268 28.258 29.700 -0.290 0.000 0.817 166 E HN 0.468 nan 8.360 nan 0.000 0.485 167 C N -4.210 115.091 119.300 0.001 0.000 3.637 167 C HA 0.694 5.153 4.460 -0.001 0.000 0.439 167 C C 2.299 177.353 174.990 0.106 0.000 1.443 167 C CA 0.897 59.962 59.018 0.079 0.000 2.037 167 C CB 0.672 28.552 27.740 0.232 0.000 2.957 167 C HN 1.298 nan 8.230 nan 0.000 0.669 168 G N 0.911 109.784 108.800 0.121 0.000 2.175 168 G HA2 0.184 4.144 3.960 -0.001 0.000 0.244 168 G HA3 0.184 4.144 3.960 -0.001 0.000 0.244 168 G C 0.105 175.047 174.900 0.069 0.000 0.982 168 G CA 0.694 45.843 45.100 0.082 0.000 0.641 168 G HN 1.226 nan 8.290 nan 0.000 0.527 169 K N 0.587 121.047 120.400 0.100 0.000 2.298 169 K HA 0.790 5.110 4.320 -0.001 0.000 0.280 169 K C 0.507 177.091 176.600 -0.026 0.000 1.032 169 K CA 0.557 56.831 56.287 -0.022 0.000 0.958 169 K CB 0.927 33.377 32.500 -0.083 0.000 0.978 169 K HN 0.735 nan 8.250 nan 0.000 0.472 170 S N 0.666 116.257 115.700 -0.182 0.000 2.578 170 S HA 0.847 5.317 4.470 -0.001 0.000 0.283 170 S C -0.874 173.453 174.600 -0.456 0.000 1.195 170 S CA -0.352 57.772 58.200 -0.127 0.000 1.050 170 S CB 0.132 63.283 63.200 -0.082 0.000 1.012 170 S HN 0.484 nan 8.310 nan 0.000 0.511 171 F N 0.319 120.295 119.950 0.043 0.000 2.588 171 F HA 0.312 4.839 4.527 -0.001 0.000 0.314 171 F C 1.438 177.316 175.800 0.130 0.000 1.069 171 F CA -0.787 57.242 58.000 0.049 0.000 0.931 171 F CB 1.780 40.795 39.000 0.025 0.000 1.260 171 F HN 0.615 nan 8.300 nan 0.000 0.465 172 S N 0.602 116.453 115.700 0.251 0.000 2.436 172 S HA 0.194 4.664 4.470 -0.001 0.000 0.228 172 S C 0.591 175.353 174.600 0.270 0.000 1.014 172 S CA 0.387 58.710 58.200 0.206 0.000 0.950 172 S CB -0.003 63.255 63.200 0.097 0.000 0.784 172 S HN 0.619 nan 8.310 nan 0.000 0.504 173 R N -0.339 120.249 120.500 0.146 0.000 2.795 173 R HA 0.554 4.894 4.340 -0.001 0.000 0.275 173 R C 0.587 176.533 176.300 -0.591 0.000 0.981 173 R CA -0.950 55.055 56.100 -0.159 0.000 0.917 173 R CB 0.949 31.197 30.300 -0.088 0.000 1.202 173 R HN 0.055 nan 8.270 nan 0.000 0.469 174 R N 1.489 121.322 120.500 -1.112 0.000 2.091 174 R HA -0.165 4.175 4.340 -0.001 0.000 0.238 174 R C 1.165 177.226 176.300 -0.399 0.000 1.136 174 R CA 2.607 58.150 56.100 -0.929 0.000 0.959 174 R CB -0.316 29.561 30.300 -0.706 0.000 0.856 174 R HN 0.779 nan 8.270 nan 0.000 0.437 175 D N -0.165 120.068 120.400 -0.278 0.000 2.178 175 D HA -0.086 4.554 4.640 -0.001 0.000 0.202 175 D C 1.643 177.833 176.300 -0.183 0.000 0.974 175 D CA 1.282 55.176 54.000 -0.177 0.000 0.841 175 D CB -0.569 40.160 40.800 -0.119 0.000 0.953 175 D HN 0.339 nan 8.370 nan 0.000 0.478 176 A N 0.688 123.394 122.820 -0.190 0.000 1.898 176 A HA -0.043 4.277 4.320 -0.001 0.000 0.216 176 A C 2.215 179.490 177.584 -0.515 0.000 1.181 176 A CA 1.315 53.224 52.037 -0.214 0.000 0.620 176 A CB -0.797 18.197 19.000 -0.010 0.000 0.819 176 A HN 0.276 nan 8.150 nan 0.000 0.442 177 L N 0.481 121.440 121.223 -0.439 0.000 2.017 177 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 177 L C 1.831 178.535 176.870 -0.276 0.000 1.073 177 L CA 2.291 56.861 54.840 -0.450 0.000 0.745 177 L CB -0.828 41.164 42.059 -0.111 0.000 0.894 177 L HN 0.319 nan 8.230 nan 0.000 0.432 178 N N -0.043 118.538 118.700 -0.199 0.000 2.094 178 N HA -0.179 4.561 4.740 -0.001 0.000 0.191 178 N C 1.946 177.371 175.510 -0.141 0.000 1.023 178 N CA 2.055 55.026 53.050 -0.133 0.000 0.857 178 N CB -0.794 37.627 38.487 -0.111 0.000 1.013 178 N HN 0.546 nan 8.380 nan 0.000 0.426 179 V N -1.104 118.708 119.914 -0.171 0.000 2.548 179 V HA -0.129 3.991 4.120 -0.001 0.000 0.249 179 V C 2.223 178.215 176.094 -0.171 0.000 1.055 179 V CA 1.831 64.043 62.300 -0.146 0.000 1.065 179 V CB -0.884 30.870 31.823 -0.115 0.000 0.681 179 V HN 0.248 nan 8.190 nan 0.000 0.462 180 H N 0.879 119.734 119.070 -0.359 0.000 2.357 180 H HA -0.065 4.490 4.556 -0.001 0.000 0.301 180 H C 2.260 177.440 175.328 -0.246 0.000 1.082 180 H CA 2.335 58.170 56.048 -0.354 0.000 1.342 180 H CB -0.281 29.107 29.762 -0.624 0.000 1.389 180 H HN 0.508 nan 8.280 nan 0.000 0.511 181 Q N -0.168 119.482 119.800 -0.251 0.000 2.291 181 Q HA -0.130 4.210 4.340 -0.001 0.000 0.206 181 Q C 2.031 177.945 176.000 -0.144 0.000 0.976 181 Q CA 1.114 56.837 55.803 -0.133 0.000 0.875 181 Q CB 0.035 28.767 28.738 -0.009 0.000 0.927 181 Q HN 0.394 nan 8.270 nan 0.000 0.450 182 R N -0.086 120.310 120.500 -0.172 0.000 2.307 182 R HA -0.038 4.301 4.340 -0.001 0.000 0.199 182 R C 2.009 178.211 176.300 -0.162 0.000 1.000 182 R CA 1.240 57.264 56.100 -0.126 0.000 1.023 182 R CB 0.171 30.412 30.300 -0.098 0.000 0.908 182 R HN 0.265 nan 8.270 nan 0.000 0.473 183 T N -2.389 111.981 114.554 -0.305 0.000 3.107 183 T HA 0.093 4.443 4.350 -0.001 0.000 0.249 183 T C 0.635 175.140 174.700 -0.326 0.000 1.096 183 T CA 0.014 61.922 62.100 -0.319 0.000 1.012 183 T CB 0.006 68.657 68.868 -0.362 0.000 0.977 183 T HN 0.020 nan 8.240 nan 0.000 0.527 184 H N 0.000 118.977 119.070 -0.155 0.000 2.539 184 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 184 H CA 0.000 55.985 56.048 -0.106 0.000 1.023 184 H CB 0.000 29.693 29.762 -0.116 0.000 1.292 184 H HN 0.000 nan 8.280 nan 0.000 0.496