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 1rcb_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKTLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RFLKRLDRNL WGLAGLNScP DATA SEQUENCE VKEANQSTLE NFLERLKTIM REKYSKcSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.384 175.328 0.094 0.000 0.993 1 H CA 0.000 56.101 56.048 0.089 0.000 1.023 1 H CB 0.000 29.815 29.762 0.089 0.000 1.292 2 K N -0.251 120.264 120.400 0.193 0.000 2.200 2 K HA -0.292 4.030 4.320 0.003 0.000 0.206 2 K C 0.641 177.302 176.600 0.102 0.000 0.782 2 K CA 2.837 59.202 56.287 0.129 0.000 1.047 2 K CB -0.625 31.911 32.500 0.061 0.000 0.989 2 K HN 0.375 nan 8.250 nan 0.000 0.595 3 c N 0.561 119.179 118.600 0.030 0.000 2.492 3 c HA 0.238 4.810 4.570 0.003 0.000 0.317 3 c C 0.271 174.326 174.090 -0.058 0.000 1.347 3 c CA -1.169 55.144 56.329 -0.027 0.000 1.759 3 c CB -1.478 40.990 42.510 -0.070 0.000 2.127 3 c HN 0.416 nan 8.230 nan 0.000 0.579 4 D N 0.938 121.306 120.400 -0.054 0.000 2.361 4 D HA 0.178 4.820 4.640 0.003 0.000 0.239 4 D C 1.339 177.628 176.300 -0.018 0.000 1.200 4 D CA -0.229 53.716 54.000 -0.092 0.000 0.915 4 D CB 0.685 41.386 40.800 -0.164 0.000 1.170 4 D HN 0.347 nan 8.370 nan 0.000 0.444 5 I N -0.819 119.744 120.570 -0.013 0.000 2.850 5 I HA -0.086 4.086 4.170 0.003 0.000 0.266 5 I C 1.730 177.875 176.117 0.047 0.000 1.257 5 I CA 0.685 61.999 61.300 0.024 0.000 1.465 5 I CB -1.004 37.009 38.000 0.021 0.000 1.091 5 I HN 0.227 nan 8.210 nan 0.000 0.467 6 T N 1.727 116.313 114.554 0.054 0.000 2.778 6 T HA -0.099 4.253 4.350 0.003 0.000 0.269 6 T C 1.859 176.582 174.700 0.037 0.000 1.050 6 T CA 1.734 63.870 62.100 0.061 0.000 1.137 6 T CB -0.408 68.528 68.868 0.114 0.000 0.860 6 T HN 0.413 nan 8.240 nan 0.000 0.468 7 L N 0.681 121.940 121.223 0.060 0.000 2.046 7 L HA -0.140 4.202 4.340 0.003 0.000 0.208 7 L C 2.872 179.796 176.870 0.091 0.000 1.077 7 L CA 1.224 56.111 54.840 0.078 0.000 0.747 7 L CB -0.546 41.607 42.059 0.157 0.000 0.896 7 L HN 0.210 nan 8.230 nan 0.000 0.432 8 Q N 0.167 120.041 119.800 0.123 0.000 2.167 8 Q HA -0.191 4.151 4.340 0.003 0.000 0.202 8 Q C 2.034 178.040 176.000 0.010 0.000 0.970 8 Q CA 1.434 57.292 55.803 0.091 0.000 0.855 8 Q CB -0.015 28.806 28.738 0.137 0.000 0.911 8 Q HN 0.323 nan 8.270 nan 0.000 0.438 9 E N -0.034 120.173 120.200 0.012 0.000 2.072 9 E HA -0.113 4.239 4.350 0.003 0.000 0.191 9 E C 2.082 178.659 176.600 -0.038 0.000 0.985 9 E CA 1.045 57.440 56.400 -0.008 0.000 0.801 9 E CB -0.244 29.461 29.700 0.009 0.000 0.750 9 E HN 0.475 nan 8.360 nan 0.000 0.452 10 I N 0.724 121.266 120.570 -0.047 0.000 2.226 10 I HA -0.262 3.910 4.170 0.003 0.000 0.245 10 I C 2.437 178.499 176.117 -0.093 0.000 1.100 10 I CA 0.930 62.182 61.300 -0.080 0.000 1.374 10 I CB -0.278 37.651 38.000 -0.119 0.000 1.057 10 I HN 0.042 nan 8.210 nan 0.000 0.413 11 I N 1.278 121.799 120.570 -0.083 0.000 2.142 11 I HA -0.305 3.867 4.170 0.003 0.000 0.240 11 I C 2.506 178.545 176.117 -0.129 0.000 1.078 11 I CA 1.639 62.870 61.300 -0.115 0.000 1.343 11 I CB -0.368 37.544 38.000 -0.147 0.000 1.046 11 I HN 0.253 nan 8.210 nan 0.000 0.405 12 K N 0.221 120.553 120.400 -0.112 0.000 2.360 12 K HA -0.072 4.250 4.320 0.003 0.000 0.201 12 K C 1.532 178.020 176.600 -0.187 0.000 1.046 12 K CA 1.566 57.776 56.287 -0.128 0.000 0.945 12 K CB -0.624 31.821 32.500 -0.092 0.000 0.750 12 K HN 0.172 nan 8.250 nan 0.000 0.464 13 T N 0.547 114.981 114.554 -0.200 0.000 3.035 13 T HA 0.084 4.436 4.350 0.003 0.000 0.259 13 T C 1.319 175.834 174.700 -0.308 0.000 1.078 13 T CA 0.131 62.038 62.100 -0.321 0.000 1.132 13 T CB -0.011 68.737 68.868 -0.199 0.000 0.900 13 T HN 0.010 nan 8.240 nan 0.000 0.480 14 L N 2.520 123.625 121.223 -0.196 0.000 2.156 14 L HA 0.106 4.448 4.340 0.003 0.000 0.208 14 L C 1.872 178.646 176.870 -0.159 0.000 1.095 14 L CA 1.359 56.109 54.840 -0.150 0.000 0.770 14 L CB -0.774 41.215 42.059 -0.117 0.000 0.914 14 L HN 0.235 nan 8.230 nan 0.000 0.439 15 N N -1.543 117.052 118.700 -0.176 0.000 2.300 15 N HA -0.066 4.676 4.740 0.003 0.000 0.179 15 N C 1.673 177.071 175.510 -0.187 0.000 1.016 15 N CA 1.115 54.074 53.050 -0.152 0.000 0.876 15 N CB -0.169 38.238 38.487 -0.132 0.000 0.979 15 N HN 0.223 nan 8.380 nan 0.000 0.432 16 S N 1.034 116.545 115.700 -0.314 0.000 2.447 16 S HA 0.006 4.478 4.470 0.003 0.000 0.233 16 S C 1.808 176.254 174.600 -0.258 0.000 1.006 16 S CA 0.375 58.350 58.200 -0.376 0.000 0.957 16 S CB 0.016 62.700 63.200 -0.860 0.000 0.773 16 S HN 0.106 nan 8.310 nan 0.000 0.507 17 L N 1.689 122.767 121.223 -0.241 0.000 2.202 17 L HA 0.067 4.409 4.340 0.003 0.000 0.205 17 L C 2.600 179.450 176.870 -0.035 0.000 1.083 17 L CA 1.620 56.408 54.840 -0.087 0.000 0.790 17 L CB -1.202 40.798 42.059 -0.097 0.000 0.942 17 L HN 0.447 nan 8.230 nan 0.000 0.452 18 T N -4.704 109.814 114.554 -0.060 0.000 3.113 18 T HA -0.001 4.351 4.350 0.003 0.000 0.256 18 T C 1.492 176.177 174.700 -0.026 0.000 1.131 18 T CA 0.410 62.488 62.100 -0.036 0.000 1.074 18 T CB 0.005 68.844 68.868 -0.049 0.000 0.944 18 T HN 0.230 nan 8.240 nan 0.000 0.516 19 E N 2.005 122.187 120.200 -0.031 0.000 2.022 19 E HA -0.001 4.351 4.350 0.003 0.000 0.190 19 E C 1.068 177.676 176.600 0.014 0.000 0.973 19 E CA 0.468 56.861 56.400 -0.012 0.000 0.816 19 E CB -0.172 29.520 29.700 -0.013 0.000 0.781 19 E HN 0.838 nan 8.360 nan 0.000 0.456 20 Q N 2.377 122.195 119.800 0.031 0.000 2.286 20 Q HA 0.136 4.478 4.340 0.003 0.000 0.265 20 Q C -0.400 175.634 176.000 0.057 0.000 1.080 20 Q CA 0.006 55.843 55.803 0.056 0.000 0.906 20 Q CB 0.628 29.418 28.738 0.087 0.000 1.227 20 Q HN -0.312 nan 8.270 nan 0.000 0.409 21 K N 2.325 122.757 120.400 0.053 0.000 2.109 21 K HA 0.654 4.976 4.320 0.003 0.000 0.243 21 K C -0.319 176.323 176.600 0.069 0.000 1.006 21 K CA -0.605 55.715 56.287 0.055 0.000 0.917 21 K CB 1.844 34.370 32.500 0.044 0.000 1.081 21 K HN 0.797 nan 8.250 nan 0.000 0.468 22 T N -0.039 114.561 114.554 0.077 0.000 2.700 22 T HA 0.135 4.487 4.350 0.003 0.000 0.307 22 T C 0.653 175.403 174.700 0.084 0.000 1.580 22 T CA -0.716 61.438 62.100 0.091 0.000 0.992 22 T CB 0.551 69.494 68.868 0.124 0.000 1.577 22 T HN 0.102 nan 8.240 nan 0.000 0.496 23 L N 0.335 121.605 121.223 0.078 0.000 2.079 23 L HA -0.035 4.307 4.340 0.003 0.000 0.210 23 L C 2.545 179.446 176.870 0.051 0.000 1.081 23 L CA 1.718 56.589 54.840 0.052 0.000 0.752 23 L CB -1.369 40.708 42.059 0.029 0.000 0.896 23 L HN 0.793 nan 8.230 nan 0.000 0.433 24 c N -0.343 118.308 118.600 0.085 0.000 2.563 24 c HA -0.010 4.562 4.570 0.003 0.000 0.268 24 c C 2.541 176.746 174.090 0.191 0.000 1.365 24 c CA 0.901 57.292 56.329 0.103 0.000 1.754 24 c CB -0.809 41.808 42.510 0.179 0.000 1.932 24 c HN 0.671 nan 8.230 nan 0.000 0.536 25 T N -2.022 112.621 114.554 0.149 0.000 3.308 25 T HA 0.030 4.382 4.350 0.003 0.000 0.255 25 T C 0.944 175.688 174.700 0.072 0.000 1.162 25 T CA 1.008 63.171 62.100 0.105 0.000 1.031 25 T CB -0.341 68.571 68.868 0.074 0.000 0.973 25 T HN 0.487 nan 8.240 nan 0.000 0.544 26 E N 0.240 120.489 120.200 0.082 0.000 2.539 26 E HA 0.348 4.700 4.350 0.003 0.000 0.215 26 E C 0.748 177.393 176.600 0.075 0.000 0.965 26 E CA -0.172 56.266 56.400 0.062 0.000 1.019 26 E CB 0.425 30.152 29.700 0.045 0.000 1.059 26 E HN 0.537 nan 8.360 nan 0.000 0.496 27 L N 1.500 122.795 121.223 0.119 0.000 2.468 27 L HA 0.136 4.478 4.340 0.003 0.000 0.253 27 L C 1.041 178.032 176.870 0.202 0.000 1.237 27 L CA 0.301 55.227 54.840 0.142 0.000 0.823 27 L CB 0.094 42.170 42.059 0.028 0.000 1.124 27 L HN 0.009 nan 8.230 nan 0.000 0.504 28 T N -1.442 113.239 114.554 0.211 0.000 2.932 28 T HA 0.656 5.008 4.350 0.003 0.000 0.289 28 T C -0.473 174.332 174.700 0.175 0.000 1.039 28 T CA -0.763 61.424 62.100 0.144 0.000 1.024 28 T CB 1.938 70.854 68.868 0.081 0.000 1.090 28 T HN 0.492 nan 8.240 nan 0.000 0.496 29 V N -1.150 118.777 119.914 0.021 0.000 2.864 29 V HA 0.716 4.838 4.120 0.003 0.000 0.314 29 V C -0.009 176.030 176.094 -0.093 0.000 1.073 29 V CA -0.899 61.335 62.300 -0.111 0.000 0.956 29 V CB 1.476 32.992 31.823 -0.513 0.000 1.023 29 V HN 1.017 nan 8.190 nan 0.000 0.435 30 T N 2.671 117.160 114.554 -0.108 0.000 2.784 30 T HA 0.071 4.423 4.350 0.003 0.000 0.291 30 T C 0.076 174.743 174.700 -0.055 0.000 0.942 30 T CA 0.649 62.712 62.100 -0.062 0.000 1.161 30 T CB -0.158 68.673 68.868 -0.063 0.000 0.885 30 T HN 0.971 nan 8.240 nan 0.000 0.534 31 D N 3.595 124.002 120.400 0.011 0.000 2.482 31 D HA 0.008 4.650 4.640 0.003 0.000 0.244 31 D C 1.495 177.779 176.300 -0.025 0.000 1.242 31 D CA -0.524 53.515 54.000 0.065 0.000 1.097 31 D CB -0.348 40.505 40.800 0.088 0.000 1.109 31 D HN 0.652 nan 8.370 nan 0.000 0.510 32 I N -1.100 119.393 120.570 -0.128 0.000 3.083 32 I HA -0.045 4.127 4.170 0.003 0.000 0.273 32 I C 0.374 176.367 176.117 -0.207 0.000 1.297 32 I CA 0.686 61.873 61.300 -0.188 0.000 1.452 32 I CB -0.401 37.477 38.000 -0.204 0.000 1.078 32 I HN -0.006 nan 8.210 nan 0.000 0.484 33 F N 1.611 121.605 119.950 0.073 0.000 2.898 33 F HA 0.571 5.099 4.527 0.003 0.000 0.290 33 F C 1.500 177.308 175.800 0.013 0.000 1.195 33 F CA -0.349 57.655 58.000 0.006 0.000 1.387 33 F CB -0.298 38.666 39.000 -0.060 0.000 0.976 33 F HN 0.105 nan 8.300 nan 0.000 0.510 34 A N -0.272 122.623 122.820 0.124 0.000 2.564 34 A HA 0.765 5.087 4.320 0.003 0.000 0.279 34 A C 0.953 178.572 177.584 0.060 0.000 1.232 34 A CA 0.027 52.115 52.037 0.085 0.000 0.950 34 A CB -0.458 18.581 19.000 0.065 0.000 1.138 34 A HN 0.245 nan 8.150 nan 0.000 0.526 35 A N -0.436 122.423 122.820 0.065 0.000 2.247 35 A HA 0.737 5.059 4.320 0.003 0.000 0.313 35 A C 1.109 178.719 177.584 0.043 0.000 1.109 35 A CA 0.355 52.419 52.037 0.045 0.000 0.890 35 A CB 0.698 19.721 19.000 0.038 0.000 1.239 35 A HN 0.799 nan 8.150 nan 0.000 0.506 36 S N -0.870 114.849 115.700 0.030 0.000 2.882 36 S HA 0.025 4.497 4.470 0.003 0.000 0.258 36 S C 1.716 176.326 174.600 0.017 0.000 1.081 36 S CA 0.464 58.677 58.200 0.022 0.000 0.886 36 S CB -0.582 62.629 63.200 0.018 0.000 0.855 36 S HN 0.891 nan 8.310 nan 0.000 0.467 37 K N 2.744 123.155 120.400 0.017 0.000 2.108 37 K HA -0.311 4.011 4.320 0.003 0.000 0.219 37 K C -0.244 176.363 176.600 0.012 0.000 1.054 37 K CA 2.238 58.533 56.287 0.014 0.000 0.945 37 K CB -1.209 31.300 32.500 0.015 0.000 0.728 37 K HN 0.602 nan 8.250 nan 0.000 0.462 38 N N -0.316 118.393 118.700 0.014 0.000 3.923 38 N HA -0.145 4.597 4.740 0.003 0.000 0.306 38 N C -0.191 175.321 175.510 0.004 0.000 2.133 38 N CA 0.411 53.466 53.050 0.009 0.000 2.838 38 N CB -0.354 38.136 38.487 0.005 0.000 0.433 38 N HN 0.394 nan 8.380 nan 0.000 0.727 39 T N 0.674 115.229 114.554 0.001 0.000 2.925 39 T HA 0.073 4.425 4.350 0.003 0.000 0.245 39 T C 0.467 175.154 174.700 -0.022 0.000 1.025 39 T CA 1.634 63.731 62.100 -0.005 0.000 1.149 39 T CB 0.149 69.019 68.868 0.004 0.000 0.866 39 T HN 0.807 nan 8.240 nan 0.000 0.437 40 T N 0.550 115.079 114.554 -0.042 0.000 0.568 40 T HA -0.126 4.226 4.350 0.003 0.000 0.773 40 T C 0.403 175.026 174.700 -0.128 0.000 0.993 40 T CA 0.289 62.349 62.100 -0.068 0.000 4.068 40 T CB -0.665 68.175 68.868 -0.046 0.000 2.300 40 T HN 0.353 nan 8.240 nan 0.000 0.398 41 E N 2.411 122.493 120.200 -0.196 0.000 2.136 41 E HA -0.270 4.082 4.350 0.003 0.000 0.202 41 E C 1.942 178.203 176.600 -0.564 0.000 1.019 41 E CA 1.908 58.066 56.400 -0.405 0.000 0.819 41 E CB -0.030 29.437 29.700 -0.389 0.000 0.739 41 E HN 0.524 nan 8.360 nan 0.000 0.458 42 K N 0.122 120.352 120.400 -0.284 0.000 2.026 42 K HA -0.176 4.146 4.320 0.003 0.000 0.208 42 K C 1.850 178.434 176.600 -0.027 0.000 1.048 42 K CA 1.628 57.848 56.287 -0.112 0.000 0.929 42 K CB 0.016 32.502 32.500 -0.023 0.000 0.713 42 K HN 0.193 nan 8.250 nan 0.000 0.439 43 E N -0.869 119.308 120.200 -0.037 0.000 2.385 43 E HA -0.031 4.321 4.350 0.003 0.000 0.194 43 E C 1.722 178.331 176.600 0.016 0.000 1.013 43 E CA 0.507 56.916 56.400 0.016 0.000 0.866 43 E CB 0.215 29.926 29.700 0.017 0.000 0.832 43 E HN 0.159 nan 8.360 nan 0.000 0.500 44 T N 0.808 115.337 114.554 -0.042 0.000 2.746 44 T HA -0.118 4.234 4.350 0.003 0.000 0.267 44 T C 1.186 175.982 174.700 0.161 0.000 1.039 44 T CA 1.045 63.165 62.100 0.034 0.000 1.142 44 T CB -0.173 68.676 68.868 -0.032 0.000 0.866 44 T HN 0.099 nan 8.240 nan 0.000 0.444 45 F N 0.693 120.654 119.950 0.019 0.000 2.186 45 F HA 0.006 4.534 4.527 0.003 0.000 0.299 45 F C 2.820 178.547 175.800 -0.121 0.000 1.090 45 F CA -0.415 57.570 58.000 -0.025 0.000 1.307 45 F CB -1.649 37.344 39.000 -0.011 0.000 1.019 45 F HN 0.290 nan 8.300 nan 0.000 0.489 46 c N 1.545 120.202 118.600 0.096 0.000 2.440 46 c HA -0.103 4.469 4.570 0.003 0.000 0.278 46 c C 2.943 176.955 174.090 -0.131 0.000 1.295 46 c CA 0.789 57.093 56.329 -0.042 0.000 1.738 46 c CB -0.960 41.630 42.510 0.134 0.000 1.987 46 c HN 0.389 nan 8.230 nan 0.000 0.492 47 R N 0.910 121.398 120.500 -0.019 0.000 2.075 47 R HA -0.018 4.324 4.340 0.003 0.000 0.232 47 R C 2.485 178.762 176.300 -0.039 0.000 1.126 47 R CA 1.539 57.630 56.100 -0.016 0.000 0.963 47 R CB -0.718 29.587 30.300 0.008 0.000 0.858 47 R HN 0.610 nan 8.270 nan 0.000 0.435 48 A N 1.609 124.433 122.820 0.007 0.000 1.897 48 A HA 0.009 4.331 4.320 0.003 0.000 0.215 48 A C 2.436 179.987 177.584 -0.054 0.000 1.181 48 A CA 1.376 53.481 52.037 0.115 0.000 0.620 48 A CB -0.508 18.632 19.000 0.233 0.000 0.821 48 A HN 0.347 nan 8.150 nan 0.000 0.443 49 A N -0.783 121.848 122.820 -0.315 0.000 1.883 49 A HA -0.118 4.204 4.320 0.003 0.000 0.217 49 A C 2.323 179.554 177.584 -0.588 0.000 1.186 49 A CA 2.435 54.019 52.037 -0.755 0.000 0.624 49 A CB -1.341 16.697 19.000 -1.603 0.000 0.822 49 A HN 0.421 nan 8.150 nan 0.000 0.444 50 T N -0.518 113.775 114.554 -0.435 0.000 2.643 50 T HA -0.139 4.213 4.350 0.003 0.000 0.264 50 T C 1.873 176.542 174.700 -0.052 0.000 1.045 50 T CA 1.585 63.656 62.100 -0.049 0.000 1.155 50 T CB -0.595 68.316 68.868 0.072 0.000 0.863 50 T HN 0.115 nan 8.240 nan 0.000 0.420 51 V N 1.327 121.179 119.914 -0.104 0.000 2.317 51 V HA -0.163 3.959 4.120 0.003 0.000 0.251 51 V C 2.429 178.416 176.094 -0.178 0.000 1.065 51 V CA 1.501 63.693 62.300 -0.180 0.000 1.049 51 V CB -0.521 31.124 31.823 -0.297 0.000 0.651 51 V HN 0.327 nan 8.190 nan 0.000 0.450 52 L N -0.901 120.237 121.223 -0.143 0.000 2.156 52 L HA -0.024 4.318 4.340 0.003 0.000 0.208 52 L C 2.442 179.264 176.870 -0.082 0.000 1.095 52 L CA 1.598 56.423 54.840 -0.025 0.000 0.770 52 L CB -1.175 40.914 42.059 0.051 0.000 0.914 52 L HN 0.210 nan 8.230 nan 0.000 0.439 53 R N -0.714 119.687 120.500 -0.166 0.000 2.092 53 R HA -0.121 4.221 4.340 0.003 0.000 0.231 53 R C 2.133 178.103 176.300 -0.550 0.000 1.119 53 R CA 0.992 56.789 56.100 -0.504 0.000 0.970 53 R CB -0.042 30.262 30.300 0.006 0.000 0.864 53 R HN 0.509 nan 8.270 nan 0.000 0.440 54 Q N -0.629 119.057 119.800 -0.191 0.000 2.002 54 Q HA -0.216 4.126 4.340 0.003 0.000 0.204 54 Q C 1.958 177.968 176.000 0.017 0.000 0.988 54 Q CA 1.940 57.720 55.803 -0.039 0.000 0.843 54 Q CB -0.301 28.506 28.738 0.115 0.000 0.908 54 Q HN 0.211 nan 8.270 nan 0.000 0.420 55 F N 1.047 120.949 119.950 -0.081 0.000 1.997 55 F HA -0.343 4.186 4.527 0.003 0.000 0.296 55 F C 2.450 178.280 175.800 0.049 0.000 1.160 55 F CA 2.222 60.245 58.000 0.038 0.000 1.176 55 F CB -0.941 38.088 39.000 0.050 0.000 0.964 55 F HN 0.224 nan 8.300 nan 0.000 0.484 56 Y N 0.839 121.359 120.300 0.366 0.000 2.193 56 Y HA -0.184 4.368 4.550 0.003 0.000 0.285 56 Y C 2.473 178.359 175.900 -0.023 0.000 1.166 56 Y CA 1.039 59.254 58.100 0.190 0.000 1.181 56 Y CB -2.176 36.395 38.460 0.185 0.000 0.976 56 Y HN 0.155 nan 8.280 nan 0.000 0.520 57 S N -0.365 115.165 115.700 -0.284 0.000 2.368 57 S HA -0.254 4.218 4.470 0.003 0.000 0.224 57 S C 1.482 175.839 174.600 -0.404 0.000 1.029 57 S CA 1.439 59.453 58.200 -0.310 0.000 0.988 57 S CB -1.201 61.734 63.200 -0.440 0.000 0.838 57 S HN 0.744 nan 8.310 nan 0.000 0.462 58 H N 0.129 118.995 119.070 -0.340 0.000 2.524 58 H HA 0.156 4.714 4.556 0.003 0.000 0.282 58 H C 1.067 175.985 175.328 -0.684 0.000 1.016 58 H CA 1.383 57.104 56.048 -0.545 0.000 1.270 58 H CB 0.078 29.344 29.762 -0.827 0.000 1.394 58 H HN 0.533 nan 8.280 nan 0.000 0.568 59 H N -1.275 117.736 119.070 -0.098 0.000 3.078 59 H HA 0.061 4.620 4.556 0.005 0.000 0.263 59 H C 1.420 176.848 175.328 0.166 0.000 1.177 59 H CA 0.127 56.144 56.048 -0.052 0.000 1.128 59 H CB 0.598 30.182 29.762 -0.296 0.000 1.623 59 H HN 0.488 nan 8.280 nan 0.000 0.592 60 E N 1.638 121.971 120.200 0.221 0.000 2.118 60 E HA -0.151 4.201 4.350 0.003 0.000 0.195 60 E C 0.258 177.109 176.600 0.418 0.000 0.992 60 E CA 1.226 57.767 56.400 0.233 0.000 0.804 60 E CB 0.351 30.137 29.700 0.144 0.000 0.741 60 E HN -0.123 nan 8.360 nan 0.000 0.458 61 K N 1.429 121.982 120.400 0.255 0.000 3.271 61 K HA 0.190 4.512 4.320 0.003 0.000 0.192 61 K C -1.421 175.241 176.600 0.103 0.000 1.108 61 K CA -0.337 56.065 56.287 0.191 0.000 0.902 61 K CB 0.758 33.335 32.500 0.128 0.000 0.889 61 K HN 0.071 nan 8.250 nan 0.000 0.520 62 D N -0.055 120.408 120.400 0.105 0.000 2.232 62 D HA 0.139 4.781 4.640 0.003 0.000 0.242 62 D C 0.651 176.944 176.300 -0.012 0.000 1.093 62 D CA -0.032 54.012 54.000 0.074 0.000 0.845 62 D CB 1.411 42.317 40.800 0.176 0.000 1.124 62 D HN 0.061 nan 8.370 nan 0.000 0.467 63 T N 3.485 118.030 114.554 -0.014 0.000 2.737 63 T HA -0.190 4.162 4.350 0.003 0.000 0.269 63 T C 1.688 176.354 174.700 -0.057 0.000 1.040 63 T CA 1.220 63.293 62.100 -0.044 0.000 1.142 63 T CB 0.017 68.867 68.868 -0.030 0.000 0.861 63 T HN 0.359 nan 8.240 nan 0.000 0.456 64 R N -0.152 120.325 120.500 -0.040 0.000 2.237 64 R HA 0.106 4.448 4.340 0.003 0.000 0.219 64 R C 2.131 178.387 176.300 -0.074 0.000 1.080 64 R CA 0.662 56.734 56.100 -0.047 0.000 0.995 64 R CB -0.474 29.799 30.300 -0.044 0.000 0.875 64 R HN 0.440 nan 8.270 nan 0.000 0.462 65 c N -1.412 117.112 118.600 -0.126 0.000 2.689 65 c HA 0.265 4.837 4.570 0.003 0.000 0.336 65 c C 2.130 175.968 174.090 -0.420 0.000 1.304 65 c CA -0.491 55.705 56.329 -0.221 0.000 1.860 65 c CB -0.463 41.952 42.510 -0.159 0.000 2.405 65 c HN 0.393 nan 8.230 nan 0.000 0.557 66 L N 1.740 122.695 121.223 -0.446 0.000 2.089 66 L HA 0.004 4.346 4.340 0.003 0.000 0.213 66 L C 1.472 178.319 176.870 -0.038 0.000 1.079 66 L CA 1.850 56.516 54.840 -0.291 0.000 0.758 66 L CB -1.291 40.637 42.059 -0.219 0.000 0.891 66 L HN 0.649 nan 8.230 nan 0.000 0.433 67 G N -2.469 106.299 108.800 -0.054 0.000 2.712 67 G HA2 -0.044 3.918 3.960 0.003 0.000 0.686 67 G HA3 -0.044 3.918 3.960 0.003 0.000 0.686 67 G C 0.301 175.186 174.900 -0.026 0.000 1.321 67 G CA -0.235 44.876 45.100 0.018 0.000 0.813 67 G HN 0.265 nan 8.290 nan 0.000 0.599 68 A N 0.419 123.234 122.820 -0.008 0.000 1.881 68 A HA 0.591 4.913 4.320 0.003 0.000 0.210 68 A C 1.998 179.587 177.584 0.009 0.000 1.239 68 A CA 2.344 54.371 52.037 -0.016 0.000 0.629 68 A CB -0.800 18.198 19.000 -0.005 0.000 0.906 68 A HN 2.484 nan 8.150 nan 0.000 0.460 69 T N -2.964 111.615 114.554 0.042 0.000 2.788 69 T HA 0.529 4.881 4.350 0.003 0.000 0.287 69 T C 0.986 175.755 174.700 0.113 0.000 1.007 69 T CA -0.014 62.123 62.100 0.062 0.000 1.005 69 T CB 1.396 70.300 68.868 0.060 0.000 1.012 69 T HN 0.617 nan 8.240 nan 0.000 0.530 70 A N 0.183 123.070 122.820 0.113 0.000 2.123 70 A HA 0.018 4.340 4.320 0.003 0.000 0.214 70 A C 2.421 180.106 177.584 0.168 0.000 1.152 70 A CA 0.852 52.987 52.037 0.162 0.000 0.728 70 A CB -0.786 18.282 19.000 0.113 0.000 0.814 70 A HN 0.955 nan 8.150 nan 0.000 0.464 71 Q N -0.206 119.671 119.800 0.130 0.000 2.049 71 Q HA -0.222 4.120 4.340 0.003 0.000 0.198 71 Q C 1.805 177.911 176.000 0.178 0.000 0.971 71 Q CA 1.749 57.633 55.803 0.136 0.000 0.833 71 Q CB -0.440 28.356 28.738 0.097 0.000 0.896 71 Q HN 0.695 nan 8.270 nan 0.000 0.434 72 Q N -0.443 119.455 119.800 0.163 0.000 2.119 72 Q HA -0.108 4.234 4.340 0.003 0.000 0.201 72 Q C 1.849 178.004 176.000 0.259 0.000 0.972 72 Q CA 1.435 57.339 55.803 0.169 0.000 0.847 72 Q CB -0.107 28.704 28.738 0.122 0.000 0.903 72 Q HN 0.364 nan 8.270 nan 0.000 0.433 73 F N 0.570 120.573 119.950 0.087 0.000 2.146 73 F HA -0.198 4.330 4.527 0.002 0.000 0.298 73 F C 2.186 178.066 175.800 0.134 0.000 1.096 73 F CA 1.603 59.663 58.000 0.101 0.000 1.275 73 F CB -0.576 38.471 39.000 0.078 0.000 1.008 73 F HN 0.224 nan 8.300 nan 0.000 0.480 74 H N 0.817 119.859 119.070 -0.047 0.000 2.321 74 H HA -0.127 4.431 4.556 0.003 0.000 0.300 74 H C 2.290 177.560 175.328 -0.098 0.000 1.087 74 H CA 1.931 57.893 56.048 -0.144 0.000 1.319 74 H CB -0.005 29.725 29.762 -0.053 0.000 1.379 74 H HN 0.237 nan 8.280 nan 0.000 0.501 75 R N -0.596 119.831 120.500 -0.121 0.000 2.092 75 R HA -0.131 4.211 4.340 0.003 0.000 0.231 75 R C 2.604 178.855 176.300 -0.081 0.000 1.119 75 R CA 1.157 57.179 56.100 -0.129 0.000 0.970 75 R CB -0.607 29.715 30.300 0.036 0.000 0.864 75 R HN 0.555 nan 8.270 nan 0.000 0.440 76 H N 1.516 120.531 119.070 -0.091 0.000 2.321 76 H HA -0.063 4.495 4.556 0.003 0.000 0.300 76 H C 1.788 177.029 175.328 -0.144 0.000 1.087 76 H CA 1.542 57.568 56.048 -0.036 0.000 1.319 76 H CB 0.253 30.075 29.762 0.100 0.000 1.379 76 H HN 0.060 nan 8.280 nan 0.000 0.501 77 K N 0.236 120.447 120.400 -0.314 0.000 2.063 77 K HA -0.161 4.161 4.320 0.003 0.000 0.208 77 K C 2.491 178.823 176.600 -0.446 0.000 1.048 77 K CA 1.385 57.402 56.287 -0.450 0.000 0.928 77 K CB 0.024 32.186 32.500 -0.564 0.000 0.713 77 K HN 0.474 nan 8.250 nan 0.000 0.442 78 Q N 0.433 119.935 119.800 -0.497 0.000 2.046 78 Q HA -0.139 4.203 4.340 0.003 0.000 0.200 78 Q C 2.154 177.889 176.000 -0.441 0.000 0.975 78 Q CA 0.868 56.319 55.803 -0.586 0.000 0.836 78 Q CB -0.103 28.287 28.738 -0.580 0.000 0.896 78 Q HN 0.321 nan 8.270 nan 0.000 0.428 79 L N 1.060 122.167 121.223 -0.193 0.000 2.043 79 L HA -0.223 4.119 4.340 0.003 0.000 0.212 79 L C 2.017 178.862 176.870 -0.042 0.000 1.075 79 L CA 1.665 56.503 54.840 -0.004 0.000 0.752 79 L CB -0.557 41.527 42.059 0.042 0.000 0.891 79 L HN 0.293 nan 8.230 nan 0.000 0.432 80 I N -0.376 120.075 120.570 -0.198 0.000 2.439 80 I HA -0.204 3.968 4.170 0.003 0.000 0.251 80 I C 2.648 178.607 176.117 -0.263 0.000 1.139 80 I CA 0.637 61.808 61.300 -0.215 0.000 1.438 80 I CB -0.876 36.933 38.000 -0.319 0.000 1.085 80 I HN 0.299 nan 8.210 nan 0.000 0.427 81 R N 1.202 121.517 120.500 -0.308 0.000 2.073 81 R HA -0.144 4.198 4.340 0.003 0.000 0.234 81 R C 2.141 178.335 176.300 -0.177 0.000 1.134 81 R CA 1.761 57.671 56.100 -0.318 0.000 0.952 81 R CB -0.621 29.393 30.300 -0.477 0.000 0.850 81 R HN 0.080 nan 8.270 nan 0.000 0.433 82 F N -0.148 119.725 119.950 -0.129 0.000 2.084 82 F HA -0.075 4.454 4.527 0.003 0.000 0.296 82 F C 1.996 177.747 175.800 -0.081 0.000 1.111 82 F CA 0.701 58.648 58.000 -0.089 0.000 1.224 82 F CB -1.049 37.911 39.000 -0.067 0.000 0.991 82 F HN -0.026 nan 8.300 nan 0.000 0.471 83 L N 0.327 121.619 121.223 0.116 0.000 2.129 83 L HA -0.223 4.119 4.340 0.003 0.000 0.212 83 L C 2.098 178.952 176.870 -0.027 0.000 1.087 83 L CA 1.722 56.614 54.840 0.087 0.000 0.757 83 L CB -1.064 41.093 42.059 0.162 0.000 0.896 83 L HN 0.161 nan 8.230 nan 0.000 0.434 84 K N -1.511 118.740 120.400 -0.247 0.000 2.211 84 K HA -0.056 4.266 4.320 0.003 0.000 0.201 84 K C 2.148 178.734 176.600 -0.024 0.000 1.052 84 K CA 0.354 56.486 56.287 -0.258 0.000 0.973 84 K CB 0.027 32.293 32.500 -0.391 0.000 0.766 84 K HN 0.120 nan 8.250 nan 0.000 0.466 85 R N 1.564 122.066 120.500 0.004 0.000 2.073 85 R HA -0.032 4.310 4.340 0.003 0.000 0.234 85 R C 2.230 178.564 176.300 0.056 0.000 1.134 85 R CA 1.047 57.181 56.100 0.056 0.000 0.952 85 R CB -0.245 30.126 30.300 0.119 0.000 0.850 85 R HN 0.133 nan 8.270 nan 0.000 0.433 86 L N 0.419 121.674 121.223 0.053 0.000 2.093 86 L HA -0.186 4.156 4.340 0.003 0.000 0.208 86 L C 1.573 178.454 176.870 0.019 0.000 1.085 86 L CA 1.798 56.649 54.840 0.019 0.000 0.755 86 L CB -0.410 41.667 42.059 0.029 0.000 0.904 86 L HN 0.326 nan 8.230 nan 0.000 0.435 87 D N -0.199 120.250 120.400 0.081 0.000 2.084 87 D HA -0.246 4.396 4.640 0.003 0.000 0.194 87 D C 2.284 178.690 176.300 0.176 0.000 0.990 87 D CA 1.256 55.330 54.000 0.125 0.000 0.826 87 D CB 0.052 41.059 40.800 0.345 0.000 0.971 87 D HN 0.061 nan 8.370 nan 0.000 0.453 88 R N -0.035 120.591 120.500 0.210 0.000 2.094 88 R HA -0.155 4.187 4.340 0.003 0.000 0.239 88 R C 2.016 178.412 176.300 0.161 0.000 1.137 88 R CA 1.642 57.875 56.100 0.221 0.000 0.943 88 R CB -0.134 30.242 30.300 0.126 0.000 0.850 88 R HN 0.231 nan 8.270 nan 0.000 0.433 89 N N 0.423 119.167 118.700 0.072 0.000 2.120 89 N HA -0.152 4.590 4.740 0.003 0.000 0.188 89 N C 1.929 177.410 175.510 -0.048 0.000 1.024 89 N CA 1.255 54.313 53.050 0.015 0.000 0.852 89 N CB -0.162 38.319 38.487 -0.009 0.000 1.003 89 N HN 0.259 nan 8.380 nan 0.000 0.424 90 L N -0.806 120.348 121.223 -0.115 0.000 2.017 90 L HA -0.112 4.230 4.340 0.003 0.000 0.208 90 L C 2.081 178.900 176.870 -0.084 0.000 1.073 90 L CA 1.122 55.821 54.840 -0.236 0.000 0.745 90 L CB -0.505 41.378 42.059 -0.294 0.000 0.894 90 L HN 0.228 nan 8.230 nan 0.000 0.432 91 W N -0.206 121.112 121.300 0.030 0.000 2.525 91 W HA -0.035 4.628 4.660 0.004 0.000 0.259 91 W C 2.357 178.891 176.519 0.025 0.000 1.253 91 W CA 0.572 57.946 57.345 0.048 0.000 1.262 91 W CB -0.506 28.982 29.460 0.047 0.000 1.122 91 W HN 0.109 nan 8.180 nan 0.000 0.607 92 G N -0.253 108.672 108.800 0.208 0.000 2.430 92 G HA2 -0.145 3.817 3.960 0.003 0.000 0.216 92 G HA3 -0.145 3.817 3.960 0.003 0.000 0.216 92 G C 1.318 176.229 174.900 0.018 0.000 1.146 92 G CA 0.546 45.702 45.100 0.094 0.000 0.793 92 G HN 0.142 nan 8.290 nan 0.000 0.537 93 L N 0.526 121.789 121.223 0.065 0.000 2.253 93 L HA 0.447 4.789 4.340 0.003 0.000 0.205 93 L C 2.973 180.012 176.870 0.281 0.000 1.078 93 L CA 1.298 56.224 54.840 0.143 0.000 0.805 93 L CB -0.361 41.731 42.059 0.055 0.000 0.963 93 L HN 0.209 nan 8.230 nan 0.000 0.459 94 A N -0.342 122.649 122.820 0.285 0.000 1.821 94 A HA 0.145 4.467 4.320 0.003 0.000 0.215 94 A C 1.754 179.452 177.584 0.190 0.000 1.216 94 A CA 1.554 53.764 52.037 0.288 0.000 0.615 94 A CB -1.404 17.773 19.000 0.296 0.000 0.862 94 A HN 0.750 nan 8.150 nan 0.000 0.450 95 G N -1.826 107.081 108.800 0.178 0.000 2.182 95 G HA2 -0.119 3.843 3.960 0.003 0.000 0.248 95 G HA3 -0.119 3.843 3.960 0.003 0.000 0.248 95 G C -0.176 174.786 174.900 0.104 0.000 1.042 95 G CA 0.475 45.634 45.100 0.098 0.000 0.775 95 G HN 1.047 nan 8.290 nan 0.000 0.501 96 L N -1.498 119.821 121.223 0.160 0.000 2.518 96 L HA 0.560 4.902 4.340 0.003 0.000 0.257 96 L C 0.103 177.108 176.870 0.225 0.000 0.980 96 L CA -0.873 54.056 54.840 0.147 0.000 0.837 96 L CB 1.930 44.069 42.059 0.133 0.000 1.410 96 L HN 0.090 nan 8.230 nan 0.000 0.410 97 N N -0.554 118.241 118.700 0.157 0.000 2.143 97 N HA 0.026 4.768 4.740 0.003 0.000 0.222 97 N C -0.464 175.139 175.510 0.154 0.000 1.264 97 N CA -0.118 53.008 53.050 0.127 0.000 0.897 97 N CB 0.838 39.271 38.487 -0.090 0.000 1.092 97 N HN 0.535 nan 8.380 nan 0.000 0.516 98 S N 0.403 116.186 115.700 0.138 0.000 2.414 98 S HA 0.337 4.809 4.470 0.003 0.000 0.290 98 S C -0.257 174.423 174.600 0.134 0.000 1.160 98 S CA -0.455 57.811 58.200 0.109 0.000 1.069 98 S CB -0.042 63.202 63.200 0.074 0.000 1.012 98 S HN 0.115 nan 8.310 nan 0.000 0.510 99 c N 6.292 124.973 118.600 0.135 0.000 2.381 99 c HA 0.608 5.180 4.570 0.003 0.000 0.328 99 c C -2.067 172.069 174.090 0.078 0.000 1.190 99 c CA -1.024 55.377 56.329 0.120 0.000 1.369 99 c CB 1.470 44.077 42.510 0.162 0.000 2.029 99 c HN 0.832 nan 8.230 nan 0.000 0.448 100 P HA 0.215 nan 4.420 nan 0.000 0.202 100 P C -0.382 176.934 177.300 0.026 0.000 1.869 100 P CA -0.020 63.101 63.100 0.036 0.000 1.017 100 P CB 0.144 31.862 31.700 0.031 0.000 1.848 101 V N 2.905 122.833 119.914 0.024 0.000 2.557 101 V HA -0.075 4.047 4.120 0.003 0.000 0.301 101 V C 1.632 177.729 176.094 0.005 0.000 1.026 101 V CA 0.815 63.119 62.300 0.007 0.000 1.137 101 V CB 0.077 31.899 31.823 -0.001 0.000 0.917 101 V HN 0.443 nan 8.190 nan 0.000 0.484 102 K N 2.071 122.472 120.400 0.002 0.000 2.504 102 K HA 0.281 4.603 4.320 0.003 0.000 0.203 102 K C 0.340 176.941 176.600 0.002 0.000 1.350 102 K CA -0.619 55.670 56.287 0.004 0.000 0.953 102 K CB 0.271 32.776 32.500 0.008 0.000 1.243 102 K HN 0.469 nan 8.250 nan 0.000 0.534 103 E N 1.495 121.695 120.200 0.000 0.000 2.492 103 E HA -0.031 4.321 4.350 0.003 0.000 0.266 103 E C 0.704 177.304 176.600 0.001 0.000 1.187 103 E CA 0.700 57.101 56.400 0.003 0.000 1.036 103 E CB 0.402 30.103 29.700 0.001 0.000 0.994 103 E HN 0.376 nan 8.360 nan 0.000 0.468 104 A N 1.465 124.288 122.820 0.006 0.000 1.988 104 A HA 0.099 4.421 4.320 0.003 0.000 0.198 104 A C 0.873 178.463 177.584 0.009 0.000 1.507 104 A CA 0.051 52.091 52.037 0.005 0.000 0.901 104 A CB -0.071 18.933 19.000 0.007 0.000 1.007 104 A HN 0.490 nan 8.150 nan 0.000 0.502 105 N N 1.263 119.973 118.700 0.017 0.000 2.381 105 N HA 0.174 4.916 4.740 0.003 0.000 0.241 105 N C -0.363 175.161 175.510 0.024 0.000 1.279 105 N CA 0.356 53.420 53.050 0.023 0.000 0.896 105 N CB 0.314 38.818 38.487 0.029 0.000 1.118 105 N HN 0.305 nan 8.380 nan 0.000 0.438 106 Q N 0.286 120.102 119.800 0.028 0.000 2.226 106 Q HA 0.514 4.856 4.340 0.003 0.000 0.256 106 Q C -0.781 175.251 176.000 0.053 0.000 0.962 106 Q CA -0.575 55.246 55.803 0.031 0.000 0.887 106 Q CB 1.459 30.215 28.738 0.030 0.000 1.282 106 Q HN 0.671 nan 8.270 nan 0.000 0.449 107 S N -0.781 114.958 115.700 0.066 0.000 2.546 107 S HA 0.467 4.939 4.470 0.003 0.000 0.274 107 S C -0.086 174.564 174.600 0.083 0.000 1.121 107 S CA -0.961 57.296 58.200 0.095 0.000 0.887 107 S CB 1.383 64.677 63.200 0.157 0.000 1.094 107 S HN 0.651 nan 8.310 nan 0.000 0.474 108 T N -0.208 114.392 114.554 0.076 0.000 2.791 108 T HA 0.146 4.498 4.350 0.003 0.000 0.323 108 T C 1.169 175.897 174.700 0.047 0.000 1.082 108 T CA -0.347 61.790 62.100 0.060 0.000 1.084 108 T CB 0.086 68.987 68.868 0.056 0.000 0.992 108 T HN 0.638 nan 8.240 nan 0.000 0.547 109 L N 0.662 121.864 121.223 -0.034 0.000 2.056 109 L HA -0.014 4.328 4.340 0.003 0.000 0.207 109 L C 2.799 179.687 176.870 0.029 0.000 1.078 109 L CA 2.203 56.960 54.840 -0.138 0.000 0.749 109 L CB -0.999 40.757 42.059 -0.505 0.000 0.901 109 L HN 0.986 nan 8.230 nan 0.000 0.433 110 E N -0.482 119.732 120.200 0.024 0.000 2.147 110 E HA -0.318 4.034 4.350 0.003 0.000 0.199 110 E C 1.512 178.150 176.600 0.063 0.000 1.005 110 E CA 1.849 58.274 56.400 0.040 0.000 0.810 110 E CB -0.229 29.491 29.700 0.034 0.000 0.736 110 E HN 0.618 nan 8.360 nan 0.000 0.460 111 N N -0.356 118.398 118.700 0.089 0.000 2.290 111 N HA -0.066 4.676 4.740 0.003 0.000 0.179 111 N C 1.506 177.100 175.510 0.141 0.000 1.016 111 N CA 0.751 53.857 53.050 0.093 0.000 0.871 111 N CB -0.503 38.037 38.487 0.087 0.000 0.987 111 N HN 0.224 nan 8.380 nan 0.000 0.431 112 F N 1.995 121.984 119.950 0.064 0.000 2.069 112 F HA -0.093 4.435 4.527 0.002 0.000 0.298 112 F C 1.981 177.879 175.800 0.164 0.000 1.113 112 F CA 1.277 59.367 58.000 0.150 0.000 1.214 112 F CB -0.270 38.741 39.000 0.019 0.000 0.978 112 F HN -0.077 nan 8.300 nan 0.000 0.474 113 L N 0.240 121.589 121.223 0.209 0.000 2.046 113 L HA -0.209 4.133 4.340 0.003 0.000 0.208 113 L C 2.633 179.477 176.870 -0.043 0.000 1.077 113 L CA 1.764 56.644 54.840 0.067 0.000 0.747 113 L CB -1.190 40.915 42.059 0.077 0.000 0.896 113 L HN 0.279 nan 8.230 nan 0.000 0.432 114 E N 1.414 121.597 120.200 -0.028 0.000 2.070 114 E HA -0.314 4.038 4.350 0.003 0.000 0.197 114 E C 2.256 178.779 176.600 -0.130 0.000 1.004 114 E CA 1.867 58.229 56.400 -0.063 0.000 0.805 114 E CB -0.057 29.623 29.700 -0.033 0.000 0.744 114 E HN 0.402 nan 8.360 nan 0.000 0.451 115 R N 0.061 120.450 120.500 -0.184 0.000 2.073 115 R HA 0.036 4.378 4.340 0.003 0.000 0.229 115 R C 2.755 178.724 176.300 -0.552 0.000 1.120 115 R CA 0.828 56.707 56.100 -0.367 0.000 0.967 115 R CB -0.287 29.779 30.300 -0.391 0.000 0.862 115 R HN 0.256 nan 8.270 nan 0.000 0.436 116 L N 1.154 122.093 121.223 -0.473 0.000 2.141 116 L HA -0.180 4.162 4.340 0.003 0.000 0.209 116 L C 2.247 178.976 176.870 -0.234 0.000 1.094 116 L CA 1.585 56.203 54.840 -0.370 0.000 0.763 116 L CB -0.385 41.567 42.059 -0.179 0.000 0.908 116 L HN 0.294 nan 8.230 nan 0.000 0.437 117 K N -0.765 119.517 120.400 -0.196 0.000 2.057 117 K HA -0.172 4.150 4.320 0.003 0.000 0.207 117 K C 1.793 178.304 176.600 -0.149 0.000 1.049 117 K CA 2.018 58.218 56.287 -0.145 0.000 0.931 117 K CB 0.043 32.470 32.500 -0.120 0.000 0.714 117 K HN 0.294 nan 8.250 nan 0.000 0.440 118 T N 1.715 116.163 114.554 -0.176 0.000 2.668 118 T HA -0.086 4.266 4.350 0.003 0.000 0.262 118 T C 1.936 176.552 174.700 -0.139 0.000 1.045 118 T CA 1.457 63.467 62.100 -0.151 0.000 1.152 118 T CB -0.282 68.496 68.868 -0.151 0.000 0.864 118 T HN 0.166 nan 8.240 nan 0.000 0.419 119 I N 1.138 121.587 120.570 -0.202 0.000 2.143 119 I HA -0.254 3.918 4.170 0.003 0.000 0.245 119 I C 2.481 178.568 176.117 -0.049 0.000 1.068 119 I CA 1.358 62.566 61.300 -0.153 0.000 1.326 119 I CB -0.362 37.477 38.000 -0.270 0.000 1.028 119 I HN 0.246 nan 8.210 nan 0.000 0.412 120 M N -0.884 118.683 119.600 -0.055 0.000 2.349 120 M HA -0.085 4.397 4.480 0.003 0.000 0.266 120 M C 2.144 178.449 176.300 0.010 0.000 1.076 120 M CA 1.187 56.490 55.300 0.006 0.000 1.126 120 M CB -1.046 31.535 32.600 -0.031 0.000 1.392 120 M HN 0.181 nan 8.290 nan 0.000 0.440 121 R N 0.674 121.151 120.500 -0.038 0.000 2.193 121 R HA -0.080 4.262 4.340 0.003 0.000 0.213 121 R C 1.883 178.212 176.300 0.049 0.000 1.055 121 R CA 0.981 57.059 56.100 -0.037 0.000 0.995 121 R CB -0.126 30.107 30.300 -0.111 0.000 0.893 121 R HN 0.374 nan 8.270 nan 0.000 0.459 122 E N 0.903 121.121 120.200 0.030 0.000 2.028 122 E HA -0.131 4.221 4.350 0.003 0.000 0.191 122 E C 1.706 178.348 176.600 0.070 0.000 0.988 122 E CA 1.357 57.778 56.400 0.035 0.000 0.799 122 E CB -0.050 29.645 29.700 -0.009 0.000 0.755 122 E HN -0.144 nan 8.360 nan 0.000 0.447 123 K N -0.264 120.189 120.400 0.087 0.000 2.113 123 K HA -0.203 4.119 4.320 0.003 0.000 0.208 123 K C 2.179 178.843 176.600 0.107 0.000 1.047 123 K CA 1.469 57.817 56.287 0.101 0.000 0.928 123 K CB -0.716 31.877 32.500 0.155 0.000 0.716 123 K HN 0.310 nan 8.250 nan 0.000 0.446 124 Y N 1.568 121.873 120.300 0.009 0.000 2.089 124 Y HA -0.257 4.296 4.550 0.004 0.000 0.282 124 Y C 2.518 178.414 175.900 -0.006 0.000 1.139 124 Y CA 2.149 60.248 58.100 -0.001 0.000 1.123 124 Y CB -0.467 37.986 38.460 -0.011 0.000 0.980 124 Y HN 0.037 nan 8.280 nan 0.000 0.493 125 S N 0.120 115.955 115.700 0.224 0.000 2.374 125 S HA -0.261 4.211 4.470 0.003 0.000 0.227 125 S C 1.794 176.406 174.600 0.021 0.000 1.037 125 S CA 1.878 60.144 58.200 0.110 0.000 1.024 125 S CB -0.391 62.856 63.200 0.079 0.000 0.861 125 S HN 0.393 nan 8.310 nan 0.000 0.456 126 K N -0.069 120.339 120.400 0.013 0.000 2.442 126 K HA 0.026 4.348 4.320 0.003 0.000 0.198 126 K C 1.417 177.992 176.600 -0.042 0.000 1.044 126 K CA 0.733 57.014 56.287 -0.011 0.000 0.948 126 K CB -0.205 32.294 32.500 -0.002 0.000 0.762 126 K HN 0.366 nan 8.250 nan 0.000 0.472 127 c N -0.443 118.105 118.600 -0.087 0.000 2.926 127 c HA 0.147 4.719 4.570 0.003 0.000 0.272 127 c C 1.869 175.861 174.090 -0.163 0.000 1.249 127 c CA 0.159 56.404 56.329 -0.140 0.000 1.691 127 c CB -0.339 42.047 42.510 -0.207 0.000 1.983 127 c HN 0.504 nan 8.230 nan 0.000 0.615 128 S N -1.897 113.721 115.700 -0.135 0.000 2.784 128 S HA 0.088 4.560 4.470 0.003 0.000 0.266 128 S C 0.718 175.292 174.600 -0.044 0.000 1.079 128 S CA 0.180 58.319 58.200 -0.100 0.000 0.989 128 S CB -0.360 62.765 63.200 -0.125 0.000 0.926 128 S HN 0.328 nan 8.310 nan 0.000 0.497 129 S N 0.000 115.686 115.700 -0.024 0.000 2.498 129 S HA 0.000 4.472 4.470 0.003 0.000 0.327 129 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 129 S CB 0.000 63.206 63.200 0.009 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517