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 3b6x_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMTMEQFLTS LDMIRSGcAP KFKLKTEDLD RLRVGDFNFP PSQDLMcYTK DATA SEQUENCE cVALMAGTVN KKGEFNAPKA LAQLPHLVPP EMMEMSRKSV EAcRDTHKQF DATA SEQUENCE KEScERVYQT AKcFSENADG QFMWP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.345 175.328 0.028 0.000 0.993 0 H CA 0.000 56.049 56.048 0.002 0.000 1.023 0 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 1 M N 1.128 120.754 119.600 0.044 0.000 2.537 1 M HA 0.625 5.105 4.480 0.000 0.000 0.324 1 M C -0.563 175.778 176.300 0.067 0.000 1.187 1 M CA -0.535 54.773 55.300 0.014 0.000 0.993 1 M CB 2.342 34.990 32.600 0.081 0.000 1.666 1 M HN 0.827 nan 8.290 nan 0.000 0.461 2 T N -0.404 114.177 114.554 0.046 0.000 2.816 2 T HA 0.280 4.630 4.350 0.000 0.000 0.282 2 T C 0.752 175.512 174.700 0.100 0.000 0.993 2 T CA -0.732 61.412 62.100 0.073 0.000 0.994 2 T CB 0.998 69.895 68.868 0.048 0.000 1.025 2 T HN 0.861 nan 8.240 nan 0.000 0.529 3 M N 0.283 119.936 119.600 0.088 0.000 2.159 3 M HA -0.034 4.447 4.480 0.000 0.000 0.263 3 M C 2.118 178.511 176.300 0.155 0.000 1.063 3 M CA 1.615 56.991 55.300 0.126 0.000 1.110 3 M CB -1.112 31.537 32.600 0.081 0.000 1.374 3 M HN 0.772 nan 8.290 nan 0.000 0.411 4 E N -0.421 119.834 120.200 0.092 0.000 2.072 4 E HA -0.217 4.134 4.350 0.000 0.000 0.191 4 E C 2.037 178.668 176.600 0.051 0.000 0.985 4 E CA 1.425 57.862 56.400 0.062 0.000 0.801 4 E CB -0.141 29.581 29.700 0.036 0.000 0.750 4 E HN 0.695 nan 8.360 nan 0.000 0.452 5 Q N -0.339 119.497 119.800 0.060 0.000 2.079 5 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 5 Q C 2.045 178.082 176.000 0.061 0.000 0.974 5 Q CA 1.279 57.108 55.803 0.043 0.000 0.840 5 Q CB -0.293 28.466 28.738 0.036 0.000 0.898 5 Q HN 0.209 nan 8.270 nan 0.000 0.430 6 F N 1.460 121.398 119.950 -0.019 0.000 2.065 6 F HA -0.256 4.271 4.527 0.000 0.000 0.298 6 F C 1.751 177.532 175.800 -0.033 0.000 1.112 6 F CA 1.521 59.506 58.000 -0.026 0.000 1.212 6 F CB -0.300 38.686 39.000 -0.022 0.000 0.975 6 F HN -0.033 nan 8.300 nan 0.000 0.476 7 L N -0.675 120.465 121.223 -0.139 0.000 2.083 7 L HA -0.234 4.107 4.340 0.000 0.000 0.209 7 L C 2.354 179.087 176.870 -0.228 0.000 1.083 7 L CA 1.808 56.504 54.840 -0.241 0.000 0.752 7 L CB -1.180 40.859 42.059 -0.033 0.000 0.899 7 L HN 0.166 nan 8.230 nan 0.000 0.433 8 T N -0.855 113.617 114.554 -0.136 0.000 2.821 8 T HA -0.151 4.199 4.350 0.000 0.000 0.267 8 T C 2.138 176.754 174.700 -0.141 0.000 1.046 8 T CA 1.474 63.509 62.100 -0.108 0.000 1.139 8 T CB -0.172 68.662 68.868 -0.057 0.000 0.871 8 T HN 0.561 nan 8.240 nan 0.000 0.454 9 S N 2.037 117.631 115.700 -0.178 0.000 2.400 9 S HA -0.071 4.399 4.470 0.000 0.000 0.232 9 S C 2.071 176.533 174.600 -0.230 0.000 1.025 9 S CA 0.860 58.956 58.200 -0.174 0.000 0.993 9 S CB -0.915 62.199 63.200 -0.144 0.000 0.808 9 S HN 0.471 nan 8.310 nan 0.000 0.478 10 L N 1.498 122.508 121.223 -0.355 0.000 2.013 10 L HA -0.170 4.170 4.340 0.000 0.000 0.212 10 L C 2.592 179.360 176.870 -0.170 0.000 1.073 10 L CA 1.892 56.538 54.840 -0.323 0.000 0.753 10 L CB -0.903 40.924 42.059 -0.386 0.000 0.890 10 L HN 0.285 nan 8.230 nan 0.000 0.432 11 D N -0.288 120.035 120.400 -0.129 0.000 2.117 11 D HA -0.171 4.469 4.640 0.000 0.000 0.197 11 D C 2.369 178.641 176.300 -0.046 0.000 0.987 11 D CA 1.306 55.267 54.000 -0.065 0.000 0.829 11 D CB -0.136 40.631 40.800 -0.055 0.000 0.961 11 D HN 0.317 nan 8.370 nan 0.000 0.460 12 M N 0.028 119.590 119.600 -0.064 0.000 2.117 12 M HA -0.113 4.368 4.480 0.000 0.000 0.262 12 M C 2.312 178.588 176.300 -0.039 0.000 1.065 12 M CA 1.049 56.322 55.300 -0.045 0.000 1.114 12 M CB -0.221 32.349 32.600 -0.050 0.000 1.361 12 M HN -0.003 nan 8.290 nan 0.000 0.408 13 I N -0.384 120.143 120.570 -0.070 0.000 2.179 13 I HA -0.311 3.859 4.170 0.000 0.000 0.242 13 I C 2.697 178.803 176.117 -0.018 0.000 1.088 13 I CA 1.308 62.563 61.300 -0.075 0.000 1.357 13 I CB -0.515 37.393 38.000 -0.154 0.000 1.051 13 I HN 0.295 nan 8.210 nan 0.000 0.409 14 R N 1.146 121.660 120.500 0.024 0.000 2.103 14 R HA -0.233 4.107 4.340 0.000 0.000 0.242 14 R C 2.497 178.896 176.300 0.165 0.000 1.142 14 R CA 2.215 58.419 56.100 0.174 0.000 0.960 14 R CB -0.332 30.062 30.300 0.158 0.000 0.858 14 R HN 0.490 nan 8.270 nan 0.000 0.439 15 S N -1.002 114.745 115.700 0.079 0.000 2.419 15 S HA -0.069 4.401 4.470 0.000 0.000 0.235 15 S C 1.912 176.555 174.600 0.072 0.000 1.019 15 S CA 1.088 59.327 58.200 0.065 0.000 0.982 15 S CB -0.320 62.896 63.200 0.028 0.000 0.789 15 S HN 0.537 nan 8.310 nan 0.000 0.490 16 G N -1.033 107.806 108.800 0.066 0.000 2.880 16 G HA2 0.111 4.071 3.960 0.000 0.000 0.209 16 G HA3 0.111 4.071 3.960 0.000 0.000 0.209 16 G C 1.076 176.037 174.900 0.101 0.000 1.157 16 G CA 0.675 45.810 45.100 0.058 0.000 0.779 16 G HN 0.617 nan 8.290 nan 0.000 0.539 17 c N -0.952 117.758 118.600 0.183 0.000 2.683 17 c HA 0.497 5.068 4.570 0.000 0.000 0.491 17 c C 3.181 177.592 174.090 0.535 0.000 1.342 17 c CA 0.525 57.044 56.329 0.316 0.000 2.476 17 c CB -0.110 42.517 42.510 0.194 0.000 3.150 17 c HN 0.464 nan 8.230 nan 0.000 0.551 18 A N 2.283 125.412 122.820 0.514 0.000 1.917 18 A HA -0.120 4.200 4.320 0.000 0.000 0.219 18 A C -0.221 177.513 177.584 0.249 0.000 1.182 18 A CA 2.113 54.376 52.037 0.377 0.000 0.633 18 A CB -1.887 17.204 19.000 0.151 0.000 0.819 18 A HN 0.507 nan 8.150 nan 0.000 0.448 19 P HA -0.102 nan 4.420 nan 0.000 0.225 19 P C 0.824 178.111 177.300 -0.022 0.000 1.148 19 P CA 1.088 64.221 63.100 0.054 0.000 0.779 19 P CB -0.052 31.667 31.700 0.032 0.000 0.780 20 K N -1.817 118.526 120.400 -0.094 0.000 2.432 20 K HA 0.065 4.385 4.320 0.000 0.000 0.196 20 K C 0.252 176.412 176.600 -0.733 0.000 1.038 20 K CA 0.573 56.582 56.287 -0.463 0.000 0.986 20 K CB -0.074 32.002 32.500 -0.707 0.000 0.782 20 K HN 0.226 nan 8.250 nan 0.000 0.485 21 F N 0.345 120.340 119.950 0.076 0.000 2.631 21 F HA 0.344 4.871 4.527 0.000 0.000 0.328 21 F C 0.092 175.906 175.800 0.024 0.000 1.067 21 F CA -1.355 56.681 58.000 0.060 0.000 0.969 21 F CB 1.107 40.166 39.000 0.098 0.000 1.332 21 F HN -0.471 nan 8.300 nan 0.000 0.490 22 K N 2.944 123.474 120.400 0.217 0.000 2.268 22 K HA 0.572 4.892 4.320 0.000 0.000 0.276 22 K C -1.190 175.460 176.600 0.083 0.000 1.080 22 K CA -0.098 56.253 56.287 0.107 0.000 0.910 22 K CB 0.971 33.515 32.500 0.072 0.000 1.163 22 K HN 0.519 nan 8.250 nan 0.000 0.465 23 L N 2.030 123.276 121.223 0.038 0.000 2.354 23 L HA 0.467 4.807 4.340 0.000 0.000 0.264 23 L C -0.021 176.827 176.870 -0.037 0.000 1.008 23 L CA -1.038 53.789 54.840 -0.021 0.000 0.819 23 L CB 2.186 44.188 42.059 -0.096 0.000 1.339 23 L HN 0.260 nan 8.230 nan 0.000 0.420 24 K N 0.490 120.860 120.400 -0.050 0.000 2.201 24 K HA 0.286 4.606 4.320 0.000 0.000 0.278 24 K C 0.482 177.034 176.600 -0.079 0.000 1.027 24 K CA -0.456 55.797 56.287 -0.056 0.000 0.909 24 K CB 1.859 34.326 32.500 -0.056 0.000 1.062 24 K HN 0.567 nan 8.250 nan 0.000 0.465 25 T N 1.816 116.327 114.554 -0.071 0.000 2.759 25 T HA -0.169 4.181 4.350 0.000 0.000 0.269 25 T C 1.625 176.272 174.700 -0.089 0.000 1.042 25 T CA 1.571 63.627 62.100 -0.073 0.000 1.140 25 T CB -0.026 68.809 68.868 -0.054 0.000 0.864 25 T HN 0.691 nan 8.240 nan 0.000 0.455 26 E N 1.522 121.657 120.200 -0.107 0.000 2.204 26 E HA -0.173 4.177 4.350 0.000 0.000 0.194 26 E C 1.175 177.635 176.600 -0.234 0.000 0.989 26 E CA 1.180 57.489 56.400 -0.152 0.000 0.824 26 E CB -0.327 29.279 29.700 -0.157 0.000 0.756 26 E HN 0.393 nan 8.360 nan 0.000 0.477 27 D N 1.420 121.695 120.400 -0.208 0.000 2.103 27 D HA -0.021 4.620 4.640 0.000 0.000 0.199 27 D C 2.334 178.608 176.300 -0.043 0.000 0.978 27 D CA 0.828 54.721 54.000 -0.179 0.000 0.829 27 D CB -0.280 40.539 40.800 0.032 0.000 0.981 27 D HN 0.203 nan 8.370 nan 0.000 0.464 28 L N 0.877 122.057 121.223 -0.071 0.000 2.046 28 L HA -0.159 4.181 4.340 0.000 0.000 0.208 28 L C 1.942 178.809 176.870 -0.005 0.000 1.077 28 L CA 0.980 55.790 54.840 -0.050 0.000 0.747 28 L CB -0.382 41.610 42.059 -0.112 0.000 0.896 28 L HN -0.077 nan 8.230 nan 0.000 0.432 29 D N 0.264 120.641 120.400 -0.039 0.000 2.116 29 D HA -0.182 4.459 4.640 0.000 0.000 0.193 29 D C 2.329 178.626 176.300 -0.005 0.000 0.998 29 D CA 1.283 55.269 54.000 -0.024 0.000 0.836 29 D CB -0.156 40.614 40.800 -0.050 0.000 0.951 29 D HN 0.310 nan 8.370 nan 0.000 0.449 30 R N 0.248 120.721 120.500 -0.046 0.000 2.073 30 R HA -0.025 4.316 4.340 0.000 0.000 0.234 30 R C 2.647 178.997 176.300 0.084 0.000 1.134 30 R CA 0.715 56.814 56.100 -0.003 0.000 0.952 30 R CB -0.552 29.667 30.300 -0.136 0.000 0.850 30 R HN 0.234 nan 8.270 nan 0.000 0.433 31 L N 0.537 121.784 121.223 0.041 0.000 2.079 31 L HA -0.151 4.189 4.340 0.000 0.000 0.210 31 L C 2.665 179.666 176.870 0.218 0.000 1.081 31 L CA 1.109 55.911 54.840 -0.063 0.000 0.752 31 L CB -0.467 41.504 42.059 -0.146 0.000 0.896 31 L HN 0.111 nan 8.230 nan 0.000 0.433 32 R N 1.119 121.725 120.500 0.177 0.000 2.127 32 R HA -0.139 4.201 4.340 0.000 0.000 0.238 32 R C 1.634 178.023 176.300 0.148 0.000 1.134 32 R CA 1.802 57.995 56.100 0.155 0.000 0.975 32 R CB -0.570 29.779 30.300 0.082 0.000 0.865 32 R HN 0.404 nan 8.270 nan 0.000 0.447 33 V N -3.302 116.710 119.914 0.163 0.000 3.376 33 V HA 0.469 4.589 4.120 0.000 0.000 0.313 33 V C 0.921 177.182 176.094 0.279 0.000 1.393 33 V CA 0.223 62.629 62.300 0.176 0.000 1.125 33 V CB -0.132 31.765 31.823 0.124 0.000 1.037 33 V HN 0.353 nan 8.190 nan 0.000 0.440 34 G N 0.838 109.888 108.800 0.417 0.000 2.147 34 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 34 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 34 G C -0.082 175.178 174.900 0.599 0.000 1.005 34 G CA 0.432 45.962 45.100 0.717 0.000 0.713 34 G HN 0.738 nan 8.290 nan 0.000 0.515 35 D N -0.351 120.293 120.400 0.407 0.000 2.441 35 D HA 0.496 5.136 4.640 0.000 0.000 0.221 35 D C 0.586 177.107 176.300 0.369 0.000 1.156 35 D CA -0.904 53.301 54.000 0.342 0.000 0.896 35 D CB -0.287 40.647 40.800 0.223 0.000 1.028 35 D HN 0.049 nan 8.370 nan 0.000 0.509 36 F N 1.665 121.709 119.950 0.156 0.000 2.641 36 F HA 0.238 4.765 4.527 0.000 0.000 0.302 36 F C 0.801 176.587 175.800 -0.023 0.000 1.098 36 F CA -0.412 57.589 58.000 0.001 0.000 1.318 36 F CB -0.260 38.636 39.000 -0.175 0.000 1.035 36 F HN 0.227 nan 8.300 nan 0.000 0.551 37 N N 1.527 120.405 118.700 0.298 0.000 3.243 37 N HA 0.227 4.967 4.740 0.000 0.000 0.310 37 N C -0.999 174.700 175.510 0.314 0.000 1.313 37 N CA -0.005 53.182 53.050 0.227 0.000 1.204 37 N CB -0.267 38.334 38.487 0.190 0.000 1.483 37 N HN 0.227 nan 8.380 nan 0.000 0.553 38 F N -2.936 117.056 119.950 0.070 0.000 2.703 38 F HA 0.564 5.091 4.527 0.000 0.000 0.308 38 F C -3.195 172.615 175.800 0.016 0.000 1.126 38 F CA -2.727 55.288 58.000 0.026 0.000 0.959 38 F CB 0.526 39.524 39.000 -0.003 0.000 1.297 38 F HN -0.167 nan 8.300 nan 0.000 0.441 39 P HA 0.286 nan 4.420 nan 0.000 0.271 39 P C -2.589 174.595 177.300 -0.193 0.000 1.233 39 P CA -0.706 62.337 63.100 -0.095 0.000 0.764 39 P CB 0.363 32.060 31.700 -0.005 0.000 0.825 40 P HA 0.118 nan 4.420 nan 0.000 0.282 40 P C -0.260 176.868 177.300 -0.286 0.000 1.249 40 P CA -0.371 62.448 63.100 -0.469 0.000 0.806 40 P CB 0.951 32.070 31.700 -0.969 0.000 0.984 41 S N 0.982 116.578 115.700 -0.174 0.000 2.608 41 S HA 0.025 4.495 4.470 0.000 0.000 0.261 41 S C 1.411 175.914 174.600 -0.161 0.000 1.314 41 S CA -0.310 57.818 58.200 -0.120 0.000 0.992 41 S CB 0.704 63.871 63.200 -0.054 0.000 0.935 41 S HN 0.621 nan 8.310 nan 0.000 0.564 42 Q N 0.479 120.219 119.800 -0.101 0.000 2.096 42 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 42 Q C 1.173 177.129 176.000 -0.072 0.000 0.982 42 Q CA 2.268 58.021 55.803 -0.083 0.000 0.850 42 Q CB -0.453 28.272 28.738 -0.022 0.000 0.901 42 Q HN 0.900 nan 8.270 nan 0.000 0.422 43 D N 0.092 120.477 120.400 -0.026 0.000 2.104 43 D HA -0.196 4.444 4.640 0.000 0.000 0.194 43 D C 1.744 177.910 176.300 -0.224 0.000 0.994 43 D CA 1.238 55.235 54.000 -0.005 0.000 0.830 43 D CB -0.100 40.764 40.800 0.107 0.000 0.959 43 D HN 0.178 nan 8.370 nan 0.000 0.452 44 L N 0.119 121.246 121.223 -0.159 0.000 2.042 44 L HA -0.138 4.202 4.340 0.000 0.000 0.210 44 L C 2.025 178.816 176.870 -0.131 0.000 1.076 44 L CA 1.591 56.343 54.840 -0.146 0.000 0.749 44 L CB -0.326 41.653 42.059 -0.133 0.000 0.893 44 L HN 0.138 nan 8.230 nan 0.000 0.432 45 M N -2.207 117.257 119.600 -0.225 0.000 2.117 45 M HA -0.270 4.210 4.480 0.000 0.000 0.262 45 M C 2.372 178.612 176.300 -0.100 0.000 1.065 45 M CA 1.816 57.017 55.300 -0.164 0.000 1.114 45 M CB -0.762 31.686 32.600 -0.254 0.000 1.361 45 M HN 0.363 nan 8.290 nan 0.000 0.408 46 c N -0.741 117.744 118.600 -0.192 0.000 2.432 46 c HA -0.160 4.410 4.570 0.000 0.000 0.280 46 c C 2.659 176.450 174.090 -0.498 0.000 1.353 46 c CA 0.342 56.550 56.329 -0.202 0.000 1.766 46 c CB -1.249 41.269 42.510 0.014 0.000 1.924 46 c HN 0.559 nan 8.230 nan 0.000 0.509 47 Y N 2.871 122.562 120.300 -1.015 0.000 2.181 47 Y HA -0.240 4.311 4.550 0.000 0.000 0.288 47 Y C 2.719 178.603 175.900 -0.027 0.000 1.146 47 Y CA 2.396 60.080 58.100 -0.693 0.000 1.164 47 Y CB -0.733 37.436 38.460 -0.486 0.000 0.982 47 Y HN 0.427 nan 8.280 nan 0.000 0.515 48 T N -1.502 113.068 114.554 0.026 0.000 2.788 48 T HA -0.238 4.112 4.350 0.000 0.000 0.268 48 T C 1.973 176.803 174.700 0.215 0.000 1.044 48 T CA 1.671 63.907 62.100 0.226 0.000 1.139 48 T CB -0.542 68.396 68.868 0.116 0.000 0.867 48 T HN 0.441 nan 8.240 nan 0.000 0.454 49 K N 0.126 120.583 120.400 0.095 0.000 2.057 49 K HA -0.131 4.190 4.320 0.000 0.000 0.207 49 K C 2.688 179.354 176.600 0.110 0.000 1.049 49 K CA 1.485 57.840 56.287 0.113 0.000 0.931 49 K CB -0.789 31.767 32.500 0.093 0.000 0.714 49 K HN 0.488 nan 8.250 nan 0.000 0.440 50 c N 0.576 119.229 118.600 0.089 0.000 2.413 50 c HA -0.078 4.492 4.570 0.000 0.000 0.276 50 c C 2.509 176.607 174.090 0.013 0.000 1.248 50 c CA 0.922 57.315 56.329 0.106 0.000 1.742 50 c CB -0.756 41.904 42.510 0.250 0.000 2.017 50 c HN 0.391 nan 8.230 nan 0.000 0.481 51 V N 1.634 121.497 119.914 -0.085 0.000 2.295 51 V HA -0.155 3.965 4.120 0.000 0.000 0.246 51 V C 2.960 179.037 176.094 -0.027 0.000 1.049 51 V CA 2.357 64.571 62.300 -0.143 0.000 1.024 51 V CB -1.382 30.256 31.823 -0.309 0.000 0.648 51 V HN 0.694 nan 8.190 nan 0.000 0.447 52 A N -0.641 122.262 122.820 0.138 0.000 1.969 52 A HA -0.110 4.210 4.320 0.000 0.000 0.218 52 A C 2.222 179.881 177.584 0.126 0.000 1.169 52 A CA 1.522 53.677 52.037 0.197 0.000 0.635 52 A CB -0.492 18.700 19.000 0.319 0.000 0.810 52 A HN 0.502 nan 8.150 nan 0.000 0.445 53 L N -1.302 119.978 121.223 0.096 0.000 2.083 53 L HA -0.180 4.160 4.340 0.000 0.000 0.209 53 L C 2.799 179.694 176.870 0.042 0.000 1.083 53 L CA 1.673 56.554 54.840 0.069 0.000 0.752 53 L CB -0.346 41.755 42.059 0.070 0.000 0.899 53 L HN 0.561 nan 8.230 nan 0.000 0.433 54 M N -0.467 119.147 119.600 0.024 0.000 2.117 54 M HA -0.198 4.282 4.480 0.000 0.000 0.262 54 M C 2.196 178.498 176.300 0.004 0.000 1.065 54 M CA 2.017 57.319 55.300 0.003 0.000 1.114 54 M CB -0.084 32.502 32.600 -0.022 0.000 1.361 54 M HN 0.251 nan 8.290 nan 0.000 0.408 55 A N -0.329 122.500 122.820 0.014 0.000 2.119 55 A HA 0.180 4.500 4.320 0.000 0.000 0.217 55 A C 1.657 179.272 177.584 0.052 0.000 1.153 55 A CA 1.091 53.148 52.037 0.034 0.000 0.692 55 A CB -1.075 17.955 19.000 0.050 0.000 0.799 55 A HN 0.844 nan 8.150 nan 0.000 0.458 56 G N -1.336 107.493 108.800 0.048 0.000 2.147 56 G HA2 -0.305 3.656 3.960 0.000 0.000 0.244 56 G HA3 -0.305 3.656 3.960 0.000 0.000 0.244 56 G C 0.834 175.755 174.900 0.034 0.000 1.005 56 G CA 1.455 46.577 45.100 0.036 0.000 0.713 56 G HN 1.317 nan 8.290 nan 0.000 0.515 57 T N -3.117 111.484 114.554 0.078 0.000 3.044 57 T HA 0.493 4.843 4.350 0.000 0.000 0.250 57 T C 0.982 175.709 174.700 0.044 0.000 1.081 57 T CA 1.052 63.193 62.100 0.068 0.000 1.040 57 T CB 0.485 69.505 68.868 0.252 0.000 0.962 57 T HN 1.703 nan 8.240 nan 0.000 0.506 58 V N 0.268 120.236 119.914 0.090 0.000 3.102 58 V HA 0.798 4.919 4.120 0.000 0.000 0.312 58 V C -0.875 175.236 176.094 0.028 0.000 1.135 58 V CA -1.543 60.796 62.300 0.066 0.000 1.022 58 V CB 1.799 33.701 31.823 0.132 0.000 1.056 58 V HN 0.405 nan 8.190 nan 0.000 0.436 59 N N 1.159 119.862 118.700 0.006 0.000 2.476 59 N HA 0.348 5.088 4.740 0.000 0.000 0.287 59 N C 0.341 175.870 175.510 0.032 0.000 1.262 59 N CA -0.574 52.484 53.050 0.013 0.000 0.980 59 N CB 0.430 38.917 38.487 0.000 0.000 1.163 59 N HN 0.723 nan 8.380 nan 0.000 0.592 60 K N -0.717 119.703 120.400 0.034 0.000 2.439 60 K HA 0.040 4.360 4.320 0.000 0.000 0.197 60 K C 0.702 177.332 176.600 0.049 0.000 1.041 60 K CA 0.791 57.105 56.287 0.045 0.000 0.970 60 K CB -0.017 32.507 32.500 0.040 0.000 0.773 60 K HN 0.471 nan 8.250 nan 0.000 0.479 61 K N -0.457 119.969 120.400 0.043 0.000 2.444 61 K HA 0.043 4.364 4.320 0.000 0.000 0.193 61 K C 0.753 177.388 176.600 0.057 0.000 1.024 61 K CA 0.486 56.804 56.287 0.051 0.000 1.077 61 K CB 0.609 33.137 32.500 0.048 0.000 0.833 61 K HN 0.271 nan 8.250 nan 0.000 0.517 62 G N 2.092 110.922 108.800 0.050 0.000 2.148 62 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 62 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 62 G C -0.508 174.401 174.900 0.015 0.000 0.981 62 G CA -0.066 45.067 45.100 0.055 0.000 0.670 62 G HN 0.414 nan 8.290 nan 0.000 0.528 63 E N -0.178 119.991 120.200 -0.052 0.000 2.223 63 E HA 0.425 4.775 4.350 0.000 0.000 0.282 63 E C -0.048 176.366 176.600 -0.310 0.000 1.046 63 E CA -0.874 55.350 56.400 -0.294 0.000 0.857 63 E CB 0.767 30.370 29.700 -0.163 0.000 1.055 63 E HN 0.235 nan 8.360 nan 0.000 0.409 64 F N 3.945 123.474 119.950 -0.702 0.000 2.495 64 F HA 0.063 4.590 4.527 0.000 0.000 0.365 64 F C 0.346 176.049 175.800 -0.161 0.000 1.090 64 F CA -0.359 57.480 58.000 -0.270 0.000 1.235 64 F CB 0.440 39.394 39.000 -0.077 0.000 1.119 64 F HN 0.292 nan 8.300 nan 0.000 0.562 65 N N 5.185 123.478 118.700 -0.678 0.000 2.699 65 N HA 0.308 5.049 4.740 0.000 0.000 0.232 65 N C 0.427 175.499 175.510 -0.730 0.000 1.027 65 N CA 0.290 53.042 53.050 -0.497 0.000 0.920 65 N CB 1.155 39.477 38.487 -0.275 0.000 1.148 65 N HN 0.779 nan 8.380 nan 0.000 0.509 66 A N 5.481 127.979 122.820 -0.536 0.000 1.858 66 A HA -0.004 4.316 4.320 0.000 0.000 0.216 66 A C -0.541 176.950 177.584 -0.154 0.000 1.190 66 A CA 1.262 53.114 52.037 -0.308 0.000 0.617 66 A CB -1.208 17.833 19.000 0.068 0.000 0.827 66 A HN 0.515 nan 8.150 nan 0.000 0.443 67 P HA -0.198 nan 4.420 nan 0.000 0.216 67 P C 1.551 178.806 177.300 -0.074 0.000 1.153 67 P CA 1.876 64.940 63.100 -0.060 0.000 0.858 67 P CB -0.026 31.648 31.700 -0.042 0.000 0.789 68 K N -0.541 119.789 120.400 -0.115 0.000 2.103 68 K HA -0.055 4.265 4.320 0.000 0.000 0.204 68 K C 2.006 178.558 176.600 -0.080 0.000 1.052 68 K CA 1.156 57.390 56.287 -0.088 0.000 0.945 68 K CB -0.567 31.876 32.500 -0.095 0.000 0.722 68 K HN -0.064 nan 8.250 nan 0.000 0.443 69 A N 1.476 124.205 122.820 -0.153 0.000 1.883 69 A HA -0.170 4.150 4.320 0.000 0.000 0.217 69 A C 2.089 179.674 177.584 0.003 0.000 1.186 69 A CA 1.514 53.517 52.037 -0.057 0.000 0.624 69 A CB -0.729 18.230 19.000 -0.069 0.000 0.822 69 A HN 0.321 nan 8.150 nan 0.000 0.444 70 L N -0.914 120.303 121.223 -0.011 0.000 2.046 70 L HA -0.182 4.159 4.340 0.000 0.000 0.208 70 L C 3.074 179.933 176.870 -0.018 0.000 1.077 70 L CA 1.025 55.862 54.840 -0.005 0.000 0.747 70 L CB -0.574 41.484 42.059 -0.001 0.000 0.896 70 L HN 0.439 nan 8.230 nan 0.000 0.432 71 A N -0.850 121.959 122.820 -0.018 0.000 1.972 71 A HA -0.193 4.128 4.320 0.000 0.000 0.219 71 A C 2.225 179.804 177.584 -0.010 0.000 1.169 71 A CA 1.282 53.311 52.037 -0.014 0.000 0.635 71 A CB -0.266 18.734 19.000 0.000 0.000 0.810 71 A HN 0.374 nan 8.150 nan 0.000 0.446 72 Q N -0.534 119.276 119.800 0.018 0.000 2.389 72 Q HA 0.140 4.480 4.340 0.000 0.000 0.204 72 Q C 1.998 178.004 176.000 0.010 0.000 0.944 72 Q CA 0.296 56.141 55.803 0.069 0.000 0.908 72 Q CB -0.315 28.480 28.738 0.096 0.000 1.002 72 Q HN 0.725 nan 8.270 nan 0.000 0.493 73 L N 0.945 122.154 121.223 -0.023 0.000 2.021 73 L HA -0.237 4.104 4.340 0.000 0.000 0.215 73 L C -0.584 176.241 176.870 -0.076 0.000 1.074 73 L CA 1.756 56.574 54.840 -0.037 0.000 0.760 73 L CB -1.790 40.243 42.059 -0.044 0.000 0.889 73 L HN 0.157 nan 8.230 nan 0.000 0.433 74 P HA -0.160 nan 4.420 nan 0.000 0.219 74 P C 1.081 178.282 177.300 -0.164 0.000 1.146 74 P CA 1.381 64.368 63.100 -0.189 0.000 0.808 74 P CB -0.145 31.384 31.700 -0.286 0.000 0.779 75 H N -2.013 117.074 119.070 0.028 0.000 2.547 75 H HA 0.213 4.769 4.556 0.000 0.000 0.266 75 H C 1.687 177.039 175.328 0.041 0.000 0.988 75 H CA 0.702 56.768 56.048 0.029 0.000 1.147 75 H CB -0.080 29.694 29.762 0.019 0.000 1.365 75 H HN 0.234 nan 8.280 nan 0.000 0.589 76 L N -0.242 121.052 121.223 0.119 0.000 2.600 76 L HA 0.136 4.476 4.340 0.000 0.000 0.213 76 L C 0.626 177.583 176.870 0.144 0.000 1.045 76 L CA 0.047 54.961 54.840 0.124 0.000 0.863 76 L CB 0.639 42.754 42.059 0.092 0.000 1.189 76 L HN -0.031 nan 8.230 nan 0.000 0.484 77 V N -3.104 116.809 119.914 -0.002 0.000 2.864 77 V HA 0.658 4.778 4.120 0.000 0.000 0.314 77 V C -2.755 173.233 176.094 -0.178 0.000 1.073 77 V CA -2.286 59.879 62.300 -0.225 0.000 0.956 77 V CB 1.640 33.284 31.823 -0.299 0.000 1.023 77 V HN -0.143 nan 8.190 nan 0.000 0.435 78 P HA 0.378 nan 4.420 nan 0.000 0.276 78 P C -2.427 174.805 177.300 -0.114 0.000 1.244 78 P CA -1.781 61.248 63.100 -0.117 0.000 0.801 78 P CB 0.613 32.249 31.700 -0.107 0.000 1.006 79 P HA -0.220 nan 4.420 nan 0.000 0.218 79 P C 1.194 178.448 177.300 -0.078 0.000 1.152 79 P CA 1.762 64.822 63.100 -0.067 0.000 0.857 79 P CB -0.149 31.516 31.700 -0.060 0.000 0.787 80 E N -1.754 118.399 120.200 -0.077 0.000 2.267 80 E HA -0.116 4.235 4.350 0.000 0.000 0.197 80 E C 1.639 178.183 176.600 -0.093 0.000 0.998 80 E CA 1.160 57.517 56.400 -0.073 0.000 0.830 80 E CB -0.582 29.082 29.700 -0.060 0.000 0.751 80 E HN 0.351 nan 8.360 nan 0.000 0.491 81 M N -1.011 118.503 119.600 -0.142 0.000 2.313 81 M HA 0.168 4.648 4.480 0.000 0.000 0.273 81 M C 1.118 177.345 176.300 -0.121 0.000 1.049 81 M CA -0.159 55.048 55.300 -0.155 0.000 1.004 81 M CB 0.418 32.845 32.600 -0.290 0.000 1.461 81 M HN 0.083 nan 8.290 nan 0.000 0.514 82 M N 0.581 120.119 119.600 -0.105 0.000 2.065 82 M HA -0.200 4.281 4.480 0.000 0.000 0.259 82 M C 2.048 178.310 176.300 -0.064 0.000 1.069 82 M CA 2.022 57.272 55.300 -0.084 0.000 1.110 82 M CB -1.064 31.492 32.600 -0.074 0.000 1.328 82 M HN 0.217 nan 8.290 nan 0.000 0.405 83 E N 0.422 120.590 120.200 -0.053 0.000 2.047 83 E HA -0.157 4.193 4.350 0.000 0.000 0.191 83 E C 2.036 178.614 176.600 -0.037 0.000 0.987 83 E CA 1.428 57.804 56.400 -0.040 0.000 0.799 83 E CB -0.415 29.265 29.700 -0.032 0.000 0.752 83 E HN 0.414 nan 8.360 nan 0.000 0.449 84 M N -0.191 119.387 119.600 -0.037 0.000 2.082 84 M HA -0.225 4.255 4.480 0.000 0.000 0.258 84 M C 2.041 178.312 176.300 -0.048 0.000 1.069 84 M CA 2.192 57.475 55.300 -0.028 0.000 1.102 84 M CB -0.153 32.443 32.600 -0.008 0.000 1.336 84 M HN 0.086 nan 8.290 nan 0.000 0.404 85 S N 0.286 115.947 115.700 -0.064 0.000 2.356 85 S HA -0.111 4.359 4.470 0.000 0.000 0.223 85 S C 1.756 176.294 174.600 -0.104 0.000 1.032 85 S CA 1.266 59.401 58.200 -0.109 0.000 1.005 85 S CB -0.457 62.682 63.200 -0.102 0.000 0.867 85 S HN 0.516 nan 8.310 nan 0.000 0.449 86 R N 1.294 121.759 120.500 -0.059 0.000 2.094 86 R HA -0.147 4.193 4.340 0.000 0.000 0.239 86 R C 2.487 178.778 176.300 -0.014 0.000 1.137 86 R CA 1.666 57.750 56.100 -0.027 0.000 0.943 86 R CB -0.342 29.945 30.300 -0.022 0.000 0.850 86 R HN 0.372 nan 8.270 nan 0.000 0.433 87 K N 0.325 120.711 120.400 -0.023 0.000 2.032 87 K HA -0.140 4.180 4.320 0.000 0.000 0.209 87 K C 2.052 178.645 176.600 -0.011 0.000 1.048 87 K CA 1.981 58.260 56.287 -0.013 0.000 0.927 87 K CB -0.016 32.472 32.500 -0.019 0.000 0.712 87 K HN 0.019 nan 8.250 nan 0.000 0.441 88 S N 0.224 115.894 115.700 -0.051 0.000 2.387 88 S HA -0.075 4.395 4.470 0.000 0.000 0.226 88 S C 1.897 176.518 174.600 0.036 0.000 1.026 88 S CA 1.040 59.211 58.200 -0.050 0.000 0.972 88 S CB -0.040 63.049 63.200 -0.186 0.000 0.814 88 S HN 0.149 nan 8.310 nan 0.000 0.477 89 V N 1.808 121.716 119.914 -0.009 0.000 2.287 89 V HA -0.195 3.925 4.120 0.000 0.000 0.248 89 V C 2.576 178.824 176.094 0.256 0.000 1.053 89 V CA 2.155 64.589 62.300 0.222 0.000 1.027 89 V CB -0.638 31.318 31.823 0.221 0.000 0.646 89 V HN 0.419 nan 8.190 nan 0.000 0.447 90 E N 0.781 121.065 120.200 0.139 0.000 2.072 90 E HA -0.154 4.196 4.350 0.000 0.000 0.191 90 E C 2.082 178.736 176.600 0.091 0.000 0.985 90 E CA 1.668 58.134 56.400 0.111 0.000 0.801 90 E CB -0.508 29.229 29.700 0.062 0.000 0.750 90 E HN 0.507 nan 8.360 nan 0.000 0.452 91 A N -0.679 122.181 122.820 0.066 0.000 2.015 91 A HA -0.105 4.215 4.320 0.000 0.000 0.219 91 A C 2.049 179.649 177.584 0.027 0.000 1.163 91 A CA 1.367 53.424 52.037 0.034 0.000 0.646 91 A CB -0.344 18.661 19.000 0.009 0.000 0.806 91 A HN 0.456 nan 8.150 nan 0.000 0.448 92 c N -0.520 118.118 118.600 0.063 0.000 3.000 92 c HA 0.210 4.780 4.570 0.000 0.000 0.286 92 c C 2.286 176.365 174.090 -0.018 0.000 1.343 92 c CA -0.142 56.164 56.329 -0.037 0.000 1.742 92 c CB -1.121 41.303 42.510 -0.143 0.000 2.200 92 c HN 0.783 nan 8.230 nan 0.000 0.621 93 R N 1.123 121.722 120.500 0.165 0.000 2.152 93 R HA -0.084 4.256 4.340 0.000 0.000 0.232 93 R C 0.434 176.929 176.300 0.326 0.000 1.117 93 R CA 1.702 58.034 56.100 0.387 0.000 0.981 93 R CB -0.338 30.178 30.300 0.359 0.000 0.870 93 R HN 0.318 nan 8.270 nan 0.000 0.451 94 D N 0.063 120.528 120.400 0.108 0.000 2.369 94 D HA 0.060 4.700 4.640 0.000 0.000 0.211 94 D C 1.023 177.248 176.300 -0.125 0.000 1.077 94 D CA 0.349 54.323 54.000 -0.044 0.000 0.842 94 D CB 0.494 41.266 40.800 -0.047 0.000 0.947 94 D HN 0.137 nan 8.370 nan 0.000 0.509 95 T N 0.286 114.812 114.554 -0.047 0.000 2.699 95 T HA -0.237 4.113 4.350 0.000 0.000 0.268 95 T C 1.724 176.467 174.700 0.072 0.000 1.036 95 T CA 1.891 63.977 62.100 -0.023 0.000 1.147 95 T CB -0.434 68.369 68.868 -0.108 0.000 0.862 95 T HN 0.558 nan 8.240 nan 0.000 0.446 96 H N 1.005 120.124 119.070 0.081 0.000 2.489 96 H HA 0.142 4.698 4.556 0.000 0.000 0.293 96 H C 1.913 177.333 175.328 0.154 0.000 1.066 96 H CA 1.102 57.242 56.048 0.153 0.000 1.305 96 H CB -0.275 29.563 29.762 0.127 0.000 1.386 96 H HN 0.249 nan 8.280 nan 0.000 0.551 97 K N 0.319 120.457 120.400 -0.438 0.000 2.362 97 K HA -0.078 4.242 4.320 0.000 0.000 0.200 97 K C 1.707 178.197 176.600 -0.183 0.000 1.046 97 K CA 1.132 57.242 56.287 -0.295 0.000 0.952 97 K CB 0.078 32.379 32.500 -0.332 0.000 0.753 97 K HN 0.563 nan 8.250 nan 0.000 0.466 98 Q N -0.544 119.111 119.800 -0.242 0.000 2.451 98 Q HA 0.058 4.398 4.340 0.000 0.000 0.206 98 Q C -0.426 175.097 176.000 -0.795 0.000 0.947 98 Q CA 0.451 55.930 55.803 -0.541 0.000 0.937 98 Q CB 0.312 28.596 28.738 -0.756 0.000 1.025 98 Q HN 0.117 nan 8.270 nan 0.000 0.511 99 F N -1.466 118.475 119.950 -0.015 0.000 2.593 99 F HA 0.343 4.870 4.527 0.000 0.000 0.320 99 F C 0.806 176.624 175.800 0.031 0.000 1.060 99 F CA -0.923 57.082 58.000 0.009 0.000 0.940 99 F CB 1.651 40.660 39.000 0.015 0.000 1.268 99 F HN -0.384 nan 8.300 nan 0.000 0.475 100 K N -0.694 119.834 120.400 0.214 0.000 2.387 100 K HA 0.082 4.402 4.320 0.000 0.000 0.197 100 K C 0.233 176.908 176.600 0.125 0.000 1.127 100 K CA 0.050 56.417 56.287 0.134 0.000 0.950 100 K CB 0.497 33.046 32.500 0.082 0.000 1.017 100 K HN 0.389 nan 8.250 nan 0.000 0.519 101 E N 1.468 121.745 120.200 0.128 0.000 2.289 101 E HA 0.010 4.360 4.350 0.000 0.000 0.278 101 E C 0.604 177.255 176.600 0.084 0.000 1.032 101 E CA 0.071 56.524 56.400 0.089 0.000 0.854 101 E CB 1.474 31.215 29.700 0.068 0.000 1.046 101 E HN 0.175 nan 8.360 nan 0.000 0.409 102 S N 3.178 118.922 115.700 0.074 0.000 2.359 102 S HA -0.201 4.269 4.470 0.000 0.000 0.224 102 S C 1.950 176.584 174.600 0.056 0.000 1.035 102 S CA 1.464 59.707 58.200 0.072 0.000 1.018 102 S CB -0.562 62.680 63.200 0.070 0.000 0.876 102 S HN 0.684 nan 8.310 nan 0.000 0.448 103 c N 1.681 120.308 118.600 0.044 0.000 2.446 103 c HA 0.071 4.641 4.570 0.000 0.000 0.277 103 c C 2.873 176.958 174.090 -0.009 0.000 1.275 103 c CA 0.990 57.333 56.329 0.023 0.000 1.727 103 c CB -1.412 41.105 42.510 0.013 0.000 2.010 103 c HN 0.821 nan 8.230 nan 0.000 0.486 104 E N 0.968 121.146 120.200 -0.038 0.000 2.077 104 E HA -0.189 4.161 4.350 0.000 0.000 0.193 104 E C 2.281 178.762 176.600 -0.198 0.000 0.989 104 E CA 1.312 57.633 56.400 -0.132 0.000 0.800 104 E CB -0.172 29.446 29.700 -0.135 0.000 0.746 104 E HN 0.474 nan 8.360 nan 0.000 0.452 105 R N -0.296 120.174 120.500 -0.051 0.000 2.096 105 R HA -0.166 4.174 4.340 0.000 0.000 0.240 105 R C 2.393 178.664 176.300 -0.049 0.000 1.139 105 R CA 1.798 57.913 56.100 0.026 0.000 0.952 105 R CB -0.469 29.918 30.300 0.145 0.000 0.854 105 R HN 0.147 nan 8.270 nan 0.000 0.436 106 V N -0.283 119.613 119.914 -0.030 0.000 2.323 106 V HA -0.247 3.874 4.120 0.000 0.000 0.244 106 V C 1.909 177.898 176.094 -0.175 0.000 1.041 106 V CA 1.700 63.969 62.300 -0.051 0.000 1.025 106 V CB -0.696 31.158 31.823 0.051 0.000 0.656 106 V HN 0.314 nan 8.190 nan 0.000 0.451 107 Y N 1.188 121.347 120.300 -0.234 0.000 2.128 107 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 107 Y C 2.704 178.375 175.900 -0.381 0.000 1.154 107 Y CA 1.950 59.881 58.100 -0.281 0.000 1.149 107 Y CB -0.226 38.090 38.460 -0.240 0.000 0.976 107 Y HN 0.193 nan 8.280 nan 0.000 0.505 108 Q N -0.503 119.025 119.800 -0.453 0.000 2.170 108 Q HA -0.131 4.210 4.340 0.000 0.000 0.203 108 Q C 2.191 177.827 176.000 -0.606 0.000 0.976 108 Q CA 1.933 57.393 55.803 -0.572 0.000 0.858 108 Q CB -0.654 27.657 28.738 -0.712 0.000 0.907 108 Q HN 0.523 nan 8.270 nan 0.000 0.433 109 T N 1.086 115.279 114.554 -0.602 0.000 2.812 109 T HA -0.031 4.320 4.350 0.000 0.000 0.264 109 T C 1.892 175.821 174.700 -1.286 0.000 1.042 109 T CA 1.244 62.839 62.100 -0.843 0.000 1.140 109 T CB -0.195 68.203 68.868 -0.782 0.000 0.870 109 T HN 0.385 nan 8.240 nan 0.000 0.445 110 A N 1.804 123.973 122.820 -1.085 0.000 1.902 110 A HA -0.135 4.185 4.320 0.000 0.000 0.217 110 A C 2.218 178.958 177.584 -1.406 0.000 1.181 110 A CA 1.999 53.392 52.037 -1.075 0.000 0.623 110 A CB -0.553 17.764 19.000 -1.137 0.000 0.818 110 A HN 0.497 nan 8.150 nan 0.000 0.443 111 K N -0.620 118.894 120.400 -1.477 0.000 2.057 111 K HA -0.190 4.130 4.320 0.000 0.000 0.207 111 K C 2.135 178.208 176.600 -0.878 0.000 1.049 111 K CA 1.590 57.047 56.287 -1.383 0.000 0.931 111 K CB -0.558 31.355 32.500 -0.977 0.000 0.714 111 K HN 0.505 nan 8.250 nan 0.000 0.440 112 c N 0.736 118.898 118.600 -0.730 0.000 2.413 112 c HA -0.128 4.442 4.570 0.000 0.000 0.276 112 c C 2.387 176.220 174.090 -0.428 0.000 1.236 112 c CA 0.551 56.582 56.329 -0.498 0.000 1.735 112 c CB -1.351 40.898 42.510 -0.435 0.000 2.031 112 c HN 0.553 nan 8.230 nan 0.000 0.474 113 F N 2.439 122.001 119.950 -0.648 0.000 2.065 113 F HA -0.147 4.380 4.527 0.000 0.000 0.298 113 F C 2.966 178.112 175.800 -1.091 0.000 1.112 113 F CA 1.933 59.475 58.000 -0.763 0.000 1.212 113 F CB -1.651 36.890 39.000 -0.766 0.000 0.975 113 F HN 0.430 nan 8.300 nan 0.000 0.476 114 S N -0.274 114.726 115.700 -1.167 0.000 2.383 114 S HA -0.217 4.253 4.470 0.000 0.000 0.229 114 S C 1.752 176.119 174.600 -0.388 0.000 1.030 114 S CA 1.584 59.236 58.200 -0.914 0.000 1.002 114 S CB -0.725 62.106 63.200 -0.615 0.000 0.829 114 S HN 0.560 nan 8.310 nan 0.000 0.467 115 E N 1.071 121.062 120.200 -0.347 0.000 2.216 115 E HA 0.087 4.437 4.350 0.000 0.000 0.192 115 E C 1.711 178.227 176.600 -0.142 0.000 0.988 115 E CA 0.570 56.858 56.400 -0.186 0.000 0.834 115 E CB -0.126 29.470 29.700 -0.174 0.000 0.772 115 E HN 0.596 nan 8.360 nan 0.000 0.479 116 N N 0.618 119.215 118.700 -0.172 0.000 2.373 116 N HA 0.055 4.795 4.740 0.000 0.000 0.181 116 N C 0.054 175.511 175.510 -0.089 0.000 1.082 116 N CA -0.023 52.962 53.050 -0.107 0.000 0.885 116 N CB 0.444 38.880 38.487 -0.084 0.000 0.977 116 N HN -0.025 nan 8.380 nan 0.000 0.462 117 A N 2.089 124.836 122.820 -0.122 0.000 2.522 117 A HA -0.011 4.309 4.320 0.000 0.000 0.256 117 A C 0.559 178.143 177.584 0.000 0.000 1.086 117 A CA -0.080 51.931 52.037 -0.044 0.000 0.763 117 A CB 0.052 19.061 19.000 0.014 0.000 1.024 117 A HN 0.217 nan 8.150 nan 0.000 0.502 118 D N 1.904 122.308 120.400 0.007 0.000 2.328 118 D HA 0.313 4.953 4.640 0.000 0.000 0.226 118 D C 0.627 176.945 176.300 0.030 0.000 1.066 118 D CA 0.720 54.728 54.000 0.013 0.000 0.861 118 D CB 0.058 40.859 40.800 0.002 0.000 0.912 118 D HN 0.571 nan 8.370 nan 0.000 0.521 119 G N -0.920 107.912 108.800 0.053 0.000 2.975 119 G HA2 0.355 4.315 3.960 0.000 0.000 0.291 119 G HA3 0.355 4.315 3.960 0.000 0.000 0.291 119 G C -1.157 173.812 174.900 0.117 0.000 1.334 119 G CA -0.969 44.172 45.100 0.068 0.000 0.843 119 G HN 0.055 nan 8.290 nan 0.000 0.548 120 Q N -0.251 119.622 119.800 0.121 0.000 2.300 120 Q HA 0.304 4.644 4.340 0.000 0.000 0.280 120 Q C -1.276 174.873 176.000 0.248 0.000 1.033 120 Q CA 0.345 56.247 55.803 0.165 0.000 0.903 120 Q CB 1.318 30.133 28.738 0.127 0.000 1.195 120 Q HN 0.371 nan 8.270 nan 0.000 0.386 121 F N 3.174 123.207 119.950 0.138 0.000 2.495 121 F HA 0.518 5.045 4.527 0.000 0.000 0.327 121 F C -0.886 175.074 175.800 0.267 0.000 1.103 121 F CA -0.872 57.239 58.000 0.185 0.000 0.949 121 F CB 1.082 40.186 39.000 0.172 0.000 1.142 121 F HN 0.406 nan 8.300 nan 0.000 0.457 122 M N 6.656 126.013 119.600 -0.405 0.000 2.259 122 M HA 0.214 4.694 4.480 0.000 0.000 0.304 122 M C -1.479 174.640 176.300 -0.301 0.000 1.019 122 M CA -0.472 54.720 55.300 -0.180 0.000 0.922 122 M CB 2.239 34.864 32.600 0.042 0.000 1.600 122 M HN 0.634 nan 8.290 nan 0.000 0.433 123 W N 5.170 126.348 121.300 -0.204 0.000 2.520 123 W HA 0.482 5.142 4.660 0.000 0.000 0.323 123 W C -2.837 173.693 176.519 0.019 0.000 1.062 123 W CA -1.636 55.690 57.345 -0.031 0.000 1.215 123 W CB 1.802 31.423 29.460 0.269 0.000 1.340 123 W HN 0.363 nan 8.180 nan 0.000 0.516 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.950 63.100 -0.250 0.000 0.800 124 P CB 0.000 31.449 31.700 -0.419 0.000 0.726