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 1au7_1_A DATA FIRST_RESID 5 DATA SEQUENCE GMRALEQFAN EFKVRRIKLG YTQTNVGEAL AAVHGSEFSQ TTICRFENLQ DATA SEQUENCE LSFKNACKLK AILSKWLEEA EQXXXXXXXX XXXXXXXXXX XXXXXXXXKR DATA SEQUENCE RTTISIAAKD ALERHFGEHS KPSSQEIMRM AEELNLEKEV VRVWFCNRRQ DATA SEQUENCE REKRVK 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.987 174.900 0.145 0.000 0.946 5 G CA 0.000 45.162 45.100 0.104 0.000 0.502 6 M N -0.157 119.518 119.600 0.126 0.000 2.296 6 M HA -0.213 nan 4.480 nan 0.000 0.265 6 M C 1.332 177.692 176.300 0.101 0.000 1.064 6 M CA 2.106 57.500 55.300 0.158 0.000 1.109 6 M CB 0.609 33.237 32.600 0.046 0.000 1.396 6 M HN 0.103 8.424 8.290 0.052 0.000 0.430 7 R N -1.086 119.452 120.500 0.063 0.000 2.091 7 R HA -0.359 nan 4.340 nan 0.000 0.238 7 R C 1.405 177.746 176.300 0.068 0.000 1.136 7 R CA 3.594 59.724 56.100 0.049 0.000 0.959 7 R CB -0.415 29.906 30.300 0.035 0.000 0.856 7 R HN 0.394 8.656 8.270 0.053 0.040 0.437 8 A N -1.517 121.350 122.820 0.078 0.000 1.969 8 A HA -0.179 nan 4.320 nan 0.000 0.218 8 A C 2.126 179.782 177.584 0.120 0.000 1.169 8 A CA 2.616 54.707 52.037 0.090 0.000 0.635 8 A CB -0.875 18.166 19.000 0.069 0.000 0.810 8 A HN -0.554 7.635 8.150 0.076 0.007 0.445 9 L N -1.047 120.245 121.223 0.115 0.000 1.994 9 L HA -0.402 nan 4.340 nan 0.000 0.208 9 L C 1.750 178.685 176.870 0.107 0.000 1.071 9 L CA 3.203 58.114 54.840 0.119 0.000 0.745 9 L CB -0.211 41.935 42.059 0.146 0.000 0.892 9 L HN -0.635 7.567 8.230 0.118 0.099 0.431 10 E N -1.922 118.323 120.200 0.076 0.000 2.085 10 E HA -0.498 nan 4.350 nan 0.000 0.194 10 E C 2.792 179.417 176.600 0.040 0.000 0.994 10 E CA 3.447 59.867 56.400 0.033 0.000 0.801 10 E CB -0.298 29.417 29.700 0.026 0.000 0.743 10 E HN 0.254 8.666 8.360 0.086 0.000 0.453 11 Q N -1.331 118.514 119.800 0.074 0.000 2.119 11 Q HA -0.259 nan 4.340 nan 0.000 0.201 11 Q C 2.356 178.417 176.000 0.102 0.000 0.972 11 Q CA 2.733 58.579 55.803 0.073 0.000 0.847 11 Q CB 0.022 28.805 28.738 0.076 0.000 0.903 11 Q HN -0.266 8.051 8.270 0.080 0.000 0.433 12 F N 1.311 121.281 119.950 0.035 0.000 2.113 12 F HA -0.425 nan 4.527 nan 0.000 0.297 12 F C 0.894 176.755 175.800 0.100 0.000 1.103 12 F CA 3.088 61.135 58.000 0.079 0.000 1.248 12 F CB 0.130 39.184 39.000 0.090 0.000 0.999 12 F HN -0.233 8.239 8.300 0.286 0.000 0.475 13 A N -1.134 121.720 122.820 0.057 0.000 1.883 13 A HA -0.493 nan 4.320 nan 0.000 0.217 13 A C 1.904 179.435 177.584 -0.088 0.000 1.186 13 A CA 3.379 55.328 52.037 -0.146 0.000 0.624 13 A CB -1.100 17.687 19.000 -0.354 0.000 0.822 13 A HN -0.080 8.172 8.150 0.170 0.000 0.444 14 N N -1.716 116.944 118.700 -0.067 0.000 2.043 14 N HA -0.366 nan 4.740 nan 0.000 0.193 14 N C 2.202 177.675 175.510 -0.062 0.000 1.037 14 N CA 3.638 56.659 53.050 -0.048 0.000 0.851 14 N CB 0.032 38.502 38.487 -0.030 0.000 1.027 14 N HN -0.621 7.731 8.380 -0.046 0.000 0.422 15 E N -0.485 119.658 120.200 -0.095 0.000 2.418 15 E HA -0.211 nan 4.350 nan 0.000 0.197 15 E C 2.146 178.645 176.600 -0.169 0.000 1.026 15 E CA 1.859 58.191 56.400 -0.114 0.000 0.862 15 E CB -0.359 29.290 29.700 -0.085 0.000 0.799 15 E HN -0.239 8.071 8.360 -0.082 0.000 0.518 16 F N 1.398 121.100 119.950 -0.414 0.000 2.187 16 F HA -0.227 nan 4.527 nan 0.000 0.295 16 F C 1.084 176.810 175.800 -0.123 0.000 1.091 16 F CA 2.767 60.549 58.000 -0.363 0.000 1.308 16 F CB 0.544 39.300 39.000 -0.406 0.000 1.030 16 F HN 0.087 8.117 8.300 -0.211 0.143 0.487 17 K N 0.162 120.542 120.400 -0.034 0.000 2.057 17 K HA -0.363 nan 4.320 nan 0.000 0.207 17 K C 2.250 178.787 176.600 -0.104 0.000 1.049 17 K CA 3.783 60.033 56.287 -0.062 0.000 0.931 17 K CB -0.070 32.434 32.500 0.008 0.000 0.714 17 K HN -0.433 7.854 8.250 0.061 0.000 0.440 18 V N -1.767 118.092 119.914 -0.091 0.000 2.358 18 V HA -0.351 nan 4.120 nan 0.000 0.246 18 V C 2.389 178.428 176.094 -0.091 0.000 1.047 18 V CA 4.061 66.316 62.300 -0.074 0.000 1.035 18 V CB -0.746 31.044 31.823 -0.056 0.000 0.658 18 V HN -0.520 7.622 8.190 -0.079 0.000 0.452 19 R N -2.447 117.972 120.500 -0.135 0.000 2.193 19 R HA -0.189 nan 4.340 nan 0.000 0.213 19 R C 2.406 178.612 176.300 -0.157 0.000 1.055 19 R CA 2.758 58.776 56.100 -0.137 0.000 0.995 19 R CB -0.304 29.908 30.300 -0.146 0.000 0.893 19 R HN -0.435 7.742 8.270 -0.155 0.000 0.459 20 R N 0.735 121.096 120.500 -0.232 0.000 2.061 20 R HA -0.251 nan 4.340 nan 0.000 0.230 20 R C 2.027 178.332 176.300 0.008 0.000 1.140 20 R CA 3.404 59.399 56.100 -0.175 0.000 0.940 20 R CB -0.111 30.018 30.300 -0.284 0.000 0.839 20 R HN -0.516 7.457 8.270 -0.285 0.127 0.429 21 I N -0.222 120.333 120.570 -0.025 0.000 2.163 21 I HA -0.535 nan 4.170 nan 0.000 0.243 21 I C 1.790 177.909 176.117 0.003 0.000 1.085 21 I CA 3.640 64.942 61.300 0.003 0.000 1.347 21 I CB -0.042 37.951 38.000 -0.011 0.000 1.044 21 I HN -0.496 7.674 8.210 -0.067 0.000 0.408 22 K N -3.199 117.192 120.400 -0.015 0.000 2.362 22 K HA -0.264 nan 4.320 nan 0.000 0.200 22 K C 2.012 178.609 176.600 -0.004 0.000 1.046 22 K CA 2.406 58.684 56.287 -0.014 0.000 0.952 22 K CB -0.585 31.900 32.500 -0.024 0.000 0.753 22 K HN -0.420 7.811 8.250 -0.033 0.000 0.466 23 L N -3.059 118.180 121.223 0.026 0.000 2.168 23 L HA -0.144 nan 4.340 nan 0.000 0.203 23 L C 1.187 178.061 176.870 0.006 0.000 1.078 23 L CA 1.187 56.061 54.840 0.057 0.000 0.780 23 L CB 1.068 43.230 42.059 0.171 0.000 0.939 23 L HN -0.701 7.405 8.230 0.034 0.144 0.451 24 G N -4.197 104.621 108.800 0.031 0.000 2.200 24 G HA2 -0.233 nan 3.960 nan 0.000 0.145 24 G HA3 -0.233 nan 3.960 nan 0.000 0.145 24 G C -0.729 174.105 174.900 -0.110 0.000 1.021 24 G CA -0.477 44.570 45.100 -0.089 0.000 0.720 24 G HN -0.434 7.930 8.290 0.123 0.000 0.494 25 Y N -0.057 120.264 120.300 0.035 0.000 2.419 25 Y HA 0.155 nan 4.550 nan 0.000 0.328 25 Y C -0.823 175.102 175.900 0.042 0.000 1.162 25 Y CA -1.342 56.802 58.100 0.074 0.000 1.174 25 Y CB 1.703 40.269 38.460 0.176 0.000 1.228 25 Y HN -0.469 8.023 8.280 0.354 0.000 0.473 26 T N -2.572 112.114 114.554 0.220 0.000 2.949 26 T HA 0.294 nan 4.350 nan 0.000 0.287 26 T C 0.459 175.239 174.700 0.133 0.000 1.034 26 T CA -2.569 59.608 62.100 0.128 0.000 1.018 26 T CB 2.950 71.868 68.868 0.082 0.000 1.135 26 T HN 0.008 8.393 8.240 0.242 0.000 0.532 27 Q N 2.190 122.049 119.800 0.098 0.000 2.181 27 Q HA -0.366 nan 4.340 nan 0.000 0.205 27 Q C 1.764 177.814 176.000 0.083 0.000 0.980 27 Q CA 4.053 59.914 55.803 0.097 0.000 0.862 27 Q CB -0.345 28.447 28.738 0.090 0.000 0.905 27 Q HN 0.343 8.663 8.270 0.082 0.000 0.429 28 T N 1.350 115.951 114.554 0.079 0.000 2.777 28 T HA -0.229 nan 4.350 nan 0.000 0.266 28 T C 1.737 176.485 174.700 0.079 0.000 1.040 28 T CA 4.890 67.031 62.100 0.068 0.000 1.141 28 T CB -0.392 68.511 68.868 0.058 0.000 0.868 28 T HN 0.057 8.315 8.240 0.081 0.030 0.444 29 N N 1.108 119.883 118.700 0.124 0.000 2.188 29 N HA -0.160 nan 4.740 nan 0.000 0.184 29 N C 1.797 177.404 175.510 0.161 0.000 1.018 29 N CA 2.562 55.727 53.050 0.193 0.000 0.858 29 N CB -0.690 37.983 38.487 0.310 0.000 0.989 29 N HN -0.652 7.725 8.380 0.125 0.077 0.426 30 V N 0.035 119.983 119.914 0.055 0.000 2.287 30 V HA -0.387 nan 4.120 nan 0.000 0.248 30 V C 1.920 177.823 176.094 -0.319 0.000 1.053 30 V CA 4.843 66.966 62.300 -0.295 0.000 1.027 30 V CB -1.036 30.670 31.823 -0.194 0.000 0.646 30 V HN 0.264 8.527 8.190 0.121 0.000 0.447 31 G N -2.595 106.145 108.800 -0.100 0.000 2.450 31 G HA2 -0.368 nan 3.960 nan 0.000 0.220 31 G HA3 -0.368 nan 3.960 nan 0.000 0.220 31 G C 1.335 176.210 174.900 -0.042 0.000 1.130 31 G CA 2.152 47.235 45.100 -0.028 0.000 0.760 31 G HN -0.366 7.906 8.290 -0.031 0.000 0.557 32 E N 2.196 122.383 120.200 -0.022 0.000 2.051 32 E HA -0.218 nan 4.350 nan 0.000 0.189 32 E C 2.655 179.257 176.600 0.003 0.000 0.979 32 E CA 2.382 58.786 56.400 0.006 0.000 0.803 32 E CB -0.008 29.721 29.700 0.048 0.000 0.761 32 E HN -0.615 7.656 8.360 0.002 0.090 0.451 33 A N 0.818 123.644 122.820 0.010 0.000 1.972 33 A HA -0.176 nan 4.320 nan 0.000 0.219 33 A C 1.735 179.266 177.584 -0.088 0.000 1.169 33 A CA 2.799 54.884 52.037 0.080 0.000 0.635 33 A CB -0.376 18.808 19.000 0.307 0.000 0.810 33 A HN 0.144 8.309 8.150 0.026 0.000 0.446 34 L N -3.715 117.304 121.223 -0.340 0.000 2.675 34 L HA -0.198 nan 4.340 nan 0.000 0.238 34 L C -0.457 176.390 176.870 -0.038 0.000 1.155 34 L CA 0.645 55.296 54.840 -0.315 0.000 0.881 34 L CB -0.553 41.271 42.059 -0.392 0.000 1.008 34 L HN -0.115 7.858 8.230 -0.428 0.001 0.443 35 A N -1.821 120.989 122.820 -0.015 0.000 2.013 35 A HA 0.097 nan 4.320 nan 0.000 0.204 35 A C 1.865 179.466 177.584 0.027 0.000 1.262 35 A CA 1.758 53.798 52.037 0.006 0.000 0.800 35 A CB -0.296 18.691 19.000 -0.021 0.000 0.909 35 A HN 0.039 7.973 8.150 -0.025 0.201 0.472 36 A N -0.870 121.980 122.820 0.051 0.000 2.024 36 A HA -0.255 nan 4.320 nan 0.000 0.220 36 A C 1.120 178.754 177.584 0.082 0.000 1.164 36 A CA 3.178 55.257 52.037 0.070 0.000 0.643 36 A CB -0.164 18.899 19.000 0.105 0.000 0.806 36 A HN -0.313 7.783 8.150 0.046 0.082 0.451 37 V N -4.979 115.002 119.914 0.111 0.000 3.635 37 V HA 0.021 nan 4.120 nan 0.000 0.266 37 V C -0.086 176.093 176.094 0.141 0.000 1.316 37 V CA 1.321 63.699 62.300 0.131 0.000 1.060 37 V CB 0.301 32.240 31.823 0.195 0.000 0.820 37 V HN -0.588 7.646 8.190 0.112 0.024 0.447 38 H N -2.693 116.380 119.070 0.006 0.000 2.874 38 H HA 0.062 nan 4.556 nan 0.000 0.264 38 H C 1.315 176.616 175.328 -0.045 0.000 1.007 38 H CA 0.479 56.519 56.048 -0.013 0.000 1.207 38 H CB 2.486 32.239 29.762 -0.016 0.000 1.487 38 H HN -0.333 7.946 8.280 0.157 0.095 0.505 39 G N 1.294 110.034 108.800 -0.101 0.000 4.677 39 G HA2 -0.335 nan 3.960 nan 0.000 0.215 39 G HA3 -0.335 nan 3.960 nan 0.000 0.215 39 G C -0.781 174.025 174.900 -0.156 0.000 1.506 39 G CA 0.159 45.159 45.100 -0.166 0.000 1.016 39 G HN 0.231 8.411 8.290 -0.012 0.103 0.653 40 S N 4.029 119.591 115.700 -0.229 0.000 2.632 40 S HA 0.059 nan 4.470 nan 0.000 0.271 40 S C -1.358 173.114 174.600 -0.213 0.000 1.260 40 S CA -0.153 57.910 58.200 -0.228 0.000 1.010 40 S CB 1.204 64.209 63.200 -0.325 0.000 0.965 40 S HN -0.230 7.859 8.310 -0.368 0.000 0.534 41 E N 2.732 122.799 120.200 -0.222 0.000 2.151 41 E HA 0.170 nan 4.350 nan 0.000 0.275 41 E C -1.116 175.347 176.600 -0.229 0.000 0.936 41 E CA -1.062 55.239 56.400 -0.165 0.000 0.777 41 E CB 1.447 31.101 29.700 -0.077 0.000 1.108 41 E HN 0.175 8.417 8.360 -0.198 0.000 0.401 42 F N 5.113 125.038 119.950 -0.042 0.000 2.384 42 F HA 0.157 nan 4.527 nan 0.000 0.338 42 F C 0.397 176.176 175.800 -0.035 0.000 1.103 42 F CA -0.138 57.834 58.000 -0.047 0.000 1.157 42 F CB 1.317 40.265 39.000 -0.087 0.000 1.167 42 F HN -0.226 8.076 8.300 0.004 0.000 0.529 43 S N 2.792 118.609 115.700 0.194 0.000 2.617 43 S HA -0.028 nan 4.470 nan 0.000 0.259 43 S C 0.969 175.631 174.600 0.103 0.000 1.301 43 S CA -0.807 57.459 58.200 0.109 0.000 0.984 43 S CB 1.953 65.203 63.200 0.085 0.000 0.954 43 S HN 0.183 8.638 8.310 0.242 0.000 0.572 44 Q N 0.812 120.655 119.800 0.072 0.000 2.079 44 Q HA -0.232 nan 4.340 nan 0.000 0.200 44 Q C 1.705 177.742 176.000 0.062 0.000 0.974 44 Q CA 3.926 59.767 55.803 0.064 0.000 0.840 44 Q CB -0.356 28.413 28.738 0.053 0.000 0.898 44 Q HN 0.725 9.032 8.270 0.061 0.000 0.430 45 T N 1.762 116.351 114.554 0.058 0.000 2.699 45 T HA -0.298 nan 4.350 nan 0.000 0.268 45 T C 2.338 177.068 174.700 0.050 0.000 1.036 45 T CA 4.358 66.489 62.100 0.051 0.000 1.147 45 T CB -0.732 68.164 68.868 0.047 0.000 0.862 45 T HN 0.159 8.433 8.240 0.057 0.000 0.446 46 T N 4.826 119.411 114.554 0.053 0.000 2.737 46 T HA -0.215 nan 4.350 nan 0.000 0.265 46 T C 1.768 176.465 174.700 -0.005 0.000 1.038 46 T CA 5.050 67.155 62.100 0.008 0.000 1.144 46 T CB -0.637 68.229 68.868 -0.003 0.000 0.866 46 T HN -0.665 7.621 8.240 0.076 0.000 0.434 47 I N 0.493 121.075 120.570 0.020 0.000 2.286 47 I HA -0.329 nan 4.170 nan 0.000 0.248 47 I C 1.379 177.581 176.117 0.141 0.000 1.115 47 I CA 2.458 63.802 61.300 0.072 0.000 1.392 47 I CB -1.777 36.279 38.000 0.094 0.000 1.065 47 I HN -0.523 7.709 8.210 0.037 0.000 0.418 48 C N 0.984 120.342 119.300 0.097 0.000 2.476 48 C HA -0.369 nan 4.460 nan 0.000 0.278 48 C C 1.894 176.925 174.990 0.068 0.000 1.274 48 C CA 3.442 62.510 59.018 0.083 0.000 1.713 48 C CB -1.324 26.450 27.740 0.058 0.000 2.039 48 C HN 0.240 8.516 8.230 0.077 0.000 0.484 49 R N 0.266 120.802 120.500 0.059 0.000 2.103 49 R HA -0.420 nan 4.340 nan 0.000 0.242 49 R C 2.190 178.522 176.300 0.053 0.000 1.142 49 R CA 3.629 59.755 56.100 0.044 0.000 0.960 49 R CB -0.282 30.041 30.300 0.038 0.000 0.858 49 R HN 0.077 8.380 8.270 0.054 0.000 0.439 50 F N 0.489 120.401 119.950 -0.064 0.000 2.026 50 F HA -0.374 nan 4.527 nan 0.000 0.296 50 F C 2.257 178.041 175.800 -0.027 0.000 1.133 50 F CA 3.218 61.168 58.000 -0.083 0.000 1.188 50 F CB -0.138 38.766 39.000 -0.161 0.000 0.968 50 F HN 0.222 8.633 8.300 0.185 0.000 0.476 51 E N -1.757 118.388 120.200 -0.092 0.000 2.147 51 E HA -0.430 nan 4.350 nan 0.000 0.199 51 E C 1.522 178.028 176.600 -0.156 0.000 1.005 51 E CA 2.630 58.950 56.400 -0.134 0.000 0.810 51 E CB -0.301 29.456 29.700 0.094 0.000 0.736 51 E HN -0.477 7.996 8.360 0.189 0.000 0.460 52 N N -3.730 114.916 118.700 -0.091 0.000 2.398 52 N HA -0.061 nan 4.740 nan 0.000 0.188 52 N C -0.117 175.338 175.510 -0.091 0.000 1.122 52 N CA 0.210 53.217 53.050 -0.070 0.000 0.866 52 N CB 1.118 39.590 38.487 -0.025 0.000 0.970 52 N HN -0.338 8.021 8.380 -0.040 -0.004 0.462 53 L N -3.546 117.582 121.223 -0.158 0.000 3.678 53 L HA -0.412 nan 4.340 nan 0.000 0.425 53 L C -0.011 176.835 176.870 -0.040 0.000 1.240 53 L CA 0.943 55.708 54.840 -0.125 0.000 0.876 53 L CB -2.206 39.784 42.059 -0.114 0.000 1.766 53 L HN 0.176 8.039 8.230 -0.233 0.228 0.917 54 Q N -0.904 118.882 119.800 -0.022 0.000 2.620 54 Q HA 0.040 nan 4.340 nan 0.000 0.333 54 Q C -1.383 174.626 176.000 0.015 0.000 1.017 54 Q CA -0.404 55.400 55.803 0.001 0.000 0.962 54 Q CB -0.935 27.806 28.738 0.004 0.000 1.297 54 Q HN 0.164 8.293 8.270 -0.031 0.122 0.419 55 L N -2.534 118.702 121.223 0.022 0.000 2.303 55 L HA 0.273 nan 4.340 nan 0.000 0.256 55 L C -1.185 175.714 176.870 0.048 0.000 1.034 55 L CA -1.641 53.219 54.840 0.032 0.000 0.832 55 L CB 2.813 44.897 42.059 0.040 0.000 1.403 55 L HN -0.787 7.340 8.230 0.016 0.112 0.419 56 S N -0.732 114.997 115.700 0.048 0.000 2.585 56 S HA 0.080 nan 4.470 nan 0.000 0.273 56 S C 1.201 175.862 174.600 0.101 0.000 1.339 56 S CA -0.507 57.739 58.200 0.077 0.000 1.028 56 S CB 1.098 64.333 63.200 0.058 0.000 0.906 56 S HN -0.177 8.154 8.310 0.034 0.000 0.528 57 F N 5.118 125.069 119.950 0.002 0.000 2.154 57 F HA -0.422 nan 4.527 nan 0.000 0.301 57 F C 1.330 177.133 175.800 0.004 0.000 1.087 57 F CA 2.938 60.939 58.000 0.002 0.000 1.274 57 F CB 0.125 39.123 39.000 -0.003 0.000 1.009 57 F HN 0.428 8.894 8.300 0.277 0.000 0.485 58 K N -1.244 119.110 120.400 -0.076 0.000 2.025 58 K HA -0.375 nan 4.320 nan 0.000 0.207 58 K C 2.164 178.666 176.600 -0.163 0.000 1.049 58 K CA 3.339 59.532 56.287 -0.155 0.000 0.933 58 K CB -0.464 32.023 32.500 -0.022 0.000 0.714 58 K HN -0.157 8.125 8.250 0.088 0.020 0.438 59 N N -0.376 118.274 118.700 -0.083 0.000 2.069 59 N HA -0.318 nan 4.740 nan 0.000 0.191 59 N C 1.947 177.399 175.510 -0.097 0.000 1.031 59 N CA 2.852 55.858 53.050 -0.074 0.000 0.852 59 N CB -0.320 38.149 38.487 -0.029 0.000 1.018 59 N HN -0.388 7.971 8.380 -0.036 0.000 0.423 60 A N -1.801 120.980 122.820 -0.066 0.000 1.978 60 A HA -0.192 nan 4.320 nan 0.000 0.220 60 A C 2.323 179.875 177.584 -0.054 0.000 1.170 60 A CA 3.011 55.071 52.037 0.037 0.000 0.636 60 A CB -0.713 18.299 19.000 0.020 0.000 0.810 60 A HN 0.306 8.418 8.150 -0.063 0.000 0.448 61 C N -1.552 117.587 119.300 -0.270 0.000 2.475 61 C HA -0.181 nan 4.460 nan 0.000 0.279 61 C C 1.520 176.367 174.990 -0.238 0.000 1.322 61 C CA 2.992 61.831 59.018 -0.299 0.000 1.734 61 C CB -1.477 26.001 27.740 -0.437 0.000 2.005 61 C HN -0.464 7.433 8.230 -0.349 0.124 0.495 62 K N 1.223 121.496 120.400 -0.211 0.000 1.991 62 K HA -0.354 nan 4.320 nan 0.000 0.212 62 K C 2.131 178.570 176.600 -0.269 0.000 1.049 62 K CA 3.591 59.765 56.287 -0.188 0.000 0.932 62 K CB -0.163 32.256 32.500 -0.135 0.000 0.717 62 K HN -0.280 7.846 8.250 -0.206 0.000 0.441 63 L N -2.699 118.307 121.223 -0.362 0.000 2.079 63 L HA -0.404 nan 4.340 nan 0.000 0.210 63 L C 1.755 178.178 176.870 -0.745 0.000 1.081 63 L CA 2.832 57.292 54.840 -0.633 0.000 0.752 63 L CB -0.576 40.972 42.059 -0.851 0.000 0.896 63 L HN -0.007 8.051 8.230 -0.286 0.000 0.433 64 K N -0.418 119.635 120.400 -0.579 0.000 2.057 64 K HA -0.413 nan 4.320 nan 0.000 0.207 64 K C 1.984 178.298 176.600 -0.476 0.000 1.049 64 K CA 3.359 59.329 56.287 -0.528 0.000 0.931 64 K CB -0.230 32.084 32.500 -0.311 0.000 0.714 64 K HN -0.503 7.507 8.250 -0.382 0.011 0.440 65 A N -1.324 121.292 122.820 -0.340 0.000 1.908 65 A HA -0.248 nan 4.320 nan 0.000 0.218 65 A C 2.427 179.891 177.584 -0.200 0.000 1.181 65 A CA 3.011 54.904 52.037 -0.239 0.000 0.627 65 A CB -0.925 17.972 19.000 -0.172 0.000 0.818 65 A HN -0.511 7.452 8.150 -0.312 0.000 0.445 66 I N -1.844 118.577 120.570 -0.249 0.000 2.163 66 I HA -0.525 nan 4.170 nan 0.000 0.240 66 I C 1.829 177.859 176.117 -0.146 0.000 1.081 66 I CA 4.036 65.201 61.300 -0.226 0.000 1.353 66 I CB -0.069 37.713 38.000 -0.362 0.000 1.054 66 I HN -0.835 7.195 8.210 -0.301 0.000 0.407 67 L N -2.303 118.769 121.223 -0.251 0.000 2.141 67 L HA -0.424 nan 4.340 nan 0.000 0.209 67 L C 2.139 179.163 176.870 0.257 0.000 1.094 67 L CA 3.021 57.821 54.840 -0.066 0.000 0.763 67 L CB -0.660 41.060 42.059 -0.566 0.000 0.908 67 L HN 0.138 8.109 8.230 -0.432 0.000 0.437 68 S N -0.774 114.952 115.700 0.043 0.000 2.348 68 S HA -0.407 nan 4.470 nan 0.000 0.221 68 S C 1.871 176.564 174.600 0.155 0.000 1.033 68 S CA 3.657 61.913 58.200 0.093 0.000 1.010 68 S CB -0.231 62.813 63.200 -0.260 0.000 0.891 68 S HN 0.472 8.551 8.310 -0.205 0.108 0.442 69 K N 0.583 121.034 120.400 0.086 0.000 2.057 69 K HA -0.291 nan 4.320 nan 0.000 0.207 69 K C 2.043 178.727 176.600 0.140 0.000 1.049 69 K CA 2.551 58.893 56.287 0.091 0.000 0.931 69 K CB -0.632 31.906 32.500 0.063 0.000 0.714 69 K HN -1.001 7.264 8.250 0.025 0.000 0.440 70 W N 0.840 122.158 121.300 0.030 0.000 2.355 70 W HA -0.343 nan 4.660 nan 0.000 0.309 70 W C 2.451 178.996 176.519 0.044 0.000 1.206 70 W CA 3.500 60.864 57.345 0.031 0.000 1.284 70 W CB -0.081 29.388 29.460 0.015 0.000 1.145 70 W HN -0.664 7.716 8.180 0.333 0.000 0.502 71 L N -0.885 120.329 121.223 -0.016 0.000 2.081 71 L HA -0.426 nan 4.340 nan 0.000 0.212 71 L C 2.195 178.896 176.870 -0.282 0.000 1.080 71 L CA 3.216 57.880 54.840 -0.294 0.000 0.754 71 L CB -0.177 41.977 42.059 0.159 0.000 0.893 71 L HN -0.257 8.222 8.230 0.415 0.000 0.433 72 E N -3.496 116.637 120.200 -0.110 0.000 2.358 72 E HA -0.193 nan 4.350 nan 0.000 0.195 72 E C 1.356 177.881 176.600 -0.124 0.000 1.010 72 E CA 2.347 58.694 56.400 -0.087 0.000 0.856 72 E CB -0.033 29.660 29.700 -0.011 0.000 0.795 72 E HN -0.470 7.883 8.360 -0.011 0.000 0.504 73 E N -2.671 117.423 120.200 -0.177 0.000 2.479 73 E HA -0.028 nan 4.350 nan 0.000 0.193 73 E C 0.022 176.486 176.600 -0.225 0.000 1.049 73 E CA 0.351 56.664 56.400 -0.144 0.000 0.870 73 E CB -0.306 29.350 29.700 -0.073 0.000 0.944 73 E HN -0.370 7.724 8.360 -0.208 0.141 0.492 74 A N -0.006 122.573 122.820 -0.402 0.000 2.359 74 A HA 0.056 nan 4.320 nan 0.000 0.240 74 A C -0.958 176.518 177.584 -0.180 0.000 1.306 74 A CA 0.013 51.800 52.037 -0.416 0.000 0.898 74 A CB -0.029 18.428 19.000 -0.906 0.000 0.956 74 A HN -0.629 7.053 8.150 -0.448 0.200 0.497 75 E N -0.566 119.560 120.200 -0.124 0.000 2.079 75 E HA 0.124 nan 4.350 nan 0.000 0.252 75 E C -0.819 175.759 176.600 -0.037 0.000 0.992 75 E CA -0.537 55.822 56.400 -0.068 0.000 0.829 75 E CB -2.046 27.618 29.700 -0.060 0.000 1.158 75 E HN 0.157 8.346 8.360 -0.129 0.094 0.435 104 R N 1.140 121.644 120.500 0.007 0.000 2.926 104 R HA -0.095 nan 4.340 nan 0.000 0.276 104 R C -1.586 174.719 176.300 0.010 0.000 0.997 104 R CA 0.036 56.140 56.100 0.007 0.000 0.652 104 R CB -0.878 29.423 30.300 0.001 0.000 1.413 104 R HN 0.153 8.428 8.270 0.009 0.000 0.405 105 R N 0.248 120.756 120.500 0.014 0.000 2.678 105 R HA -0.143 nan 4.340 nan 0.000 0.264 105 R C -0.548 175.760 176.300 0.013 0.000 0.995 105 R CA 1.031 57.141 56.100 0.016 0.000 1.098 105 R CB 0.712 31.023 30.300 0.019 0.000 0.949 105 R HN -0.186 8.094 8.270 0.015 0.000 0.422 106 T N 4.265 118.828 114.554 0.016 0.000 2.797 106 T HA 0.151 nan 4.350 nan 0.000 0.279 106 T C -0.448 174.259 174.700 0.011 0.000 0.991 106 T CA -0.473 61.633 62.100 0.010 0.000 0.979 106 T CB 1.547 70.422 68.868 0.011 0.000 0.943 106 T HN -0.150 8.103 8.240 0.022 0.000 0.444 107 T N 2.525 117.080 114.554 0.001 0.000 2.743 107 T HA 0.240 nan 4.350 nan 0.000 0.293 107 T C -0.225 174.464 174.700 -0.017 0.000 0.945 107 T CA -0.655 61.444 62.100 -0.001 0.000 1.030 107 T CB 0.137 69.003 68.868 -0.004 0.000 0.912 107 T HN 0.225 8.463 8.240 -0.004 0.000 0.483 108 I N 5.821 126.380 120.570 -0.018 0.000 2.315 108 I HA 0.184 nan 4.170 nan 0.000 0.291 108 I C 0.211 176.293 176.117 -0.059 0.000 1.006 108 I CA -0.197 61.068 61.300 -0.058 0.000 1.265 108 I CB 0.818 38.770 38.000 -0.080 0.000 1.387 108 I HN 0.328 8.540 8.210 0.003 0.000 0.475 109 S N 8.202 123.860 115.700 -0.070 0.000 2.580 109 S HA -0.004 nan 4.470 nan 0.000 0.266 109 S C 1.329 175.891 174.600 -0.064 0.000 1.354 109 S CA 0.263 58.428 58.200 -0.058 0.000 1.008 109 S CB 1.164 64.331 63.200 -0.054 0.000 0.898 109 S HN 0.308 8.571 8.310 -0.077 0.000 0.555 110 I N 1.543 122.087 120.570 -0.044 0.000 2.454 110 I HA -0.411 nan 4.170 nan 0.000 0.254 110 I C 1.771 177.857 176.117 -0.050 0.000 1.156 110 I CA 2.668 63.945 61.300 -0.038 0.000 1.433 110 I CB -0.507 37.479 38.000 -0.022 0.000 1.082 110 I HN 0.364 8.553 8.210 -0.035 0.000 0.432 111 A N -0.447 122.340 122.820 -0.055 0.000 1.898 111 A HA -0.090 nan 4.320 nan 0.000 0.214 111 A C 1.467 178.995 177.584 -0.093 0.000 1.183 111 A CA 2.723 54.727 52.037 -0.056 0.000 0.622 111 A CB -1.056 17.918 19.000 -0.044 0.000 0.824 111 A HN -0.045 8.044 8.150 -0.053 0.029 0.444 112 A N -0.818 121.928 122.820 -0.123 0.000 1.883 112 A HA -0.370 nan 4.320 nan 0.000 0.217 112 A C 1.805 179.214 177.584 -0.291 0.000 1.186 112 A CA 3.330 55.250 52.037 -0.195 0.000 0.624 112 A CB -0.819 18.065 19.000 -0.194 0.000 0.822 112 A HN -0.379 7.709 8.150 -0.103 0.000 0.444 113 K N -2.481 117.767 120.400 -0.253 0.000 2.147 113 K HA -0.338 nan 4.320 nan 0.000 0.205 113 K C 1.919 178.403 176.600 -0.193 0.000 1.049 113 K CA 3.393 59.512 56.287 -0.281 0.000 0.936 113 K CB -0.172 32.261 32.500 -0.112 0.000 0.722 113 K HN 0.205 8.347 8.250 -0.179 0.000 0.446 114 D N -0.257 120.075 120.400 -0.113 0.000 2.084 114 D HA -0.227 nan 4.640 nan 0.000 0.196 114 D C 2.102 178.384 176.300 -0.028 0.000 0.985 114 D CA 2.921 56.895 54.000 -0.044 0.000 0.826 114 D CB -0.386 40.401 40.800 -0.021 0.000 0.978 114 D HN -0.645 7.541 8.370 -0.107 0.120 0.456 115 A N -0.068 122.717 122.820 -0.059 0.000 1.865 115 A HA -0.270 nan 4.320 nan 0.000 0.217 115 A C 2.078 179.635 177.584 -0.044 0.000 1.191 115 A CA 3.022 55.061 52.037 0.004 0.000 0.623 115 A CB -0.597 18.359 19.000 -0.074 0.000 0.826 115 A HN -0.203 7.893 8.150 -0.090 0.000 0.444 116 L N -2.298 118.723 121.223 -0.337 0.000 1.997 116 L HA -0.516 nan 4.340 nan 0.000 0.216 116 L C 2.403 179.162 176.870 -0.185 0.000 1.074 116 L CA 3.315 57.807 54.840 -0.579 0.000 0.763 116 L CB -0.483 40.682 42.059 -1.490 0.000 0.890 116 L HN 0.235 8.224 8.230 -0.402 0.000 0.434 117 E N -3.688 116.489 120.200 -0.039 0.000 2.482 117 E HA -0.220 nan 4.350 nan 0.000 0.196 117 E C 2.391 179.174 176.600 0.305 0.000 1.047 117 E CA 2.053 58.614 56.400 0.268 0.000 0.869 117 E CB -0.256 29.592 29.700 0.247 0.000 0.836 117 E HN -0.485 7.788 8.360 -0.146 0.000 0.520 118 R N 0.244 120.898 120.500 0.255 0.000 2.062 118 R HA -0.217 nan 4.340 nan 0.000 0.226 118 R C 2.150 178.617 176.300 0.278 0.000 1.125 118 R CA 3.114 59.350 56.100 0.227 0.000 0.966 118 R CB -0.074 30.334 30.300 0.180 0.000 0.861 118 R HN -0.238 8.002 8.270 0.211 0.156 0.433 119 H N -0.488 118.704 119.070 0.203 0.000 2.352 119 H HA -0.301 nan 4.556 nan 0.000 0.299 119 H C 2.186 177.748 175.328 0.390 0.000 1.097 119 H CA 3.380 59.589 56.048 0.268 0.000 1.311 119 H CB 0.143 30.084 29.762 0.299 0.000 1.377 119 H HN -0.201 8.450 8.280 0.618 0.000 0.504 120 F N 0.535 120.794 119.950 0.515 0.000 2.065 120 F HA -0.376 nan 4.527 nan 0.000 0.298 120 F C 1.859 177.842 175.800 0.305 0.000 1.112 120 F CA 2.930 61.248 58.000 0.528 0.000 1.212 120 F CB -0.084 39.187 39.000 0.451 0.000 0.975 120 F HN 0.108 8.848 8.300 0.733 0.000 0.476 121 G N -3.708 105.284 108.800 0.321 0.000 2.509 121 G HA2 -0.261 nan 3.960 nan 0.000 0.218 121 G HA3 -0.261 nan 3.960 nan 0.000 0.218 121 G C 0.134 175.074 174.900 0.066 0.000 1.124 121 G CA 0.875 46.062 45.100 0.145 0.000 0.776 121 G HN -0.379 8.173 8.290 0.437 0.000 0.547 122 E N -0.990 119.265 120.200 0.093 0.000 2.102 122 E HA -0.083 nan 4.350 nan 0.000 0.190 122 E C -0.093 176.558 176.600 0.084 0.000 0.971 122 E CA 1.012 57.446 56.400 0.056 0.000 0.821 122 E CB 1.195 30.912 29.700 0.028 0.000 0.777 122 E HN -0.504 7.803 8.360 0.156 0.146 0.460 123 H N -1.680 117.363 119.070 -0.045 0.000 3.277 123 H HA 0.137 nan 4.556 nan 0.000 0.329 123 H C -1.095 174.128 175.328 -0.174 0.000 1.034 123 H CA -1.601 54.386 56.048 -0.102 0.000 1.530 123 H CB 1.150 30.866 29.762 -0.077 0.000 1.837 123 H HN -0.209 8.168 8.280 0.160 0.000 0.493 124 S N 5.144 120.633 115.700 -0.351 0.000 2.399 124 S HA -0.187 nan 4.470 nan 0.000 0.231 124 S C -0.660 173.656 174.600 -0.472 0.000 1.022 124 S CA 1.892 59.716 58.200 -0.627 0.000 0.983 124 S CB 0.062 62.888 63.200 -0.625 0.000 0.803 124 S HN 0.282 8.480 8.310 -0.187 0.000 0.480 125 K N 0.376 120.345 120.400 -0.720 0.000 2.579 125 K HA 0.549 nan 4.320 nan 0.000 0.225 125 K C -2.969 173.051 176.600 -0.967 0.000 0.992 125 K CA -3.195 52.711 56.287 -0.635 0.000 1.018 125 K CB 0.121 32.442 32.500 -0.298 0.000 1.249 125 K HN -0.334 7.416 8.250 -0.833 0.000 0.489 126 P HA 0.150 nan 4.420 nan 0.000 0.271 126 P C -1.296 175.884 177.300 -0.201 0.000 1.218 126 P CA -0.553 62.252 63.100 -0.492 0.000 0.780 126 P CB 0.994 32.356 31.700 -0.562 0.000 0.901 127 S N 1.842 117.527 115.700 -0.025 0.000 2.624 127 S HA -0.028 nan 4.470 nan 0.000 0.263 127 S C 1.612 176.204 174.600 -0.015 0.000 1.287 127 S CA -0.324 57.875 58.200 -0.001 0.000 0.990 127 S CB 1.508 64.729 63.200 0.035 0.000 0.950 127 S HN -0.330 8.203 8.310 0.050 -0.192 0.561 128 S N 1.057 116.756 115.700 -0.002 0.000 2.474 128 S HA -0.226 nan 4.470 nan 0.000 0.235 128 S C 1.713 176.322 174.600 0.015 0.000 0.997 128 S CA 2.809 61.013 58.200 0.007 0.000 0.949 128 S CB -0.591 62.615 63.200 0.010 0.000 0.766 128 S HN 0.435 8.747 8.310 0.002 0.000 0.517 129 Q N 1.539 121.349 119.800 0.017 0.000 2.089 129 Q HA -0.152 nan 4.340 nan 0.000 0.195 129 Q C 1.845 177.862 176.000 0.029 0.000 0.963 129 Q CA 3.180 58.996 55.803 0.022 0.000 0.834 129 Q CB 0.175 28.925 28.738 0.020 0.000 0.906 129 Q HN -0.333 7.883 8.270 0.016 0.064 0.452 130 E N 1.209 121.429 120.200 0.033 0.000 2.038 130 E HA -0.336 nan 4.350 nan 0.000 0.195 130 E C 2.463 179.093 176.600 0.051 0.000 1.000 130 E CA 3.161 59.592 56.400 0.051 0.000 0.803 130 E CB -0.067 29.665 29.700 0.054 0.000 0.750 130 E HN -0.754 7.623 8.360 0.029 0.000 0.448 131 I N -1.430 119.160 120.570 0.034 0.000 2.264 131 I HA -0.466 nan 4.170 nan 0.000 0.248 131 I C 1.836 177.989 176.117 0.060 0.000 1.111 131 I CA 3.663 65.004 61.300 0.068 0.000 1.382 131 I CB 0.103 38.143 38.000 0.067 0.000 1.060 131 I HN 0.127 8.343 8.210 0.010 0.000 0.418 132 M N -1.199 118.426 119.600 0.041 0.000 2.296 132 M HA -0.315 nan 4.480 nan 0.000 0.265 132 M C 1.702 178.018 176.300 0.027 0.000 1.064 132 M CA 2.715 58.034 55.300 0.031 0.000 1.109 132 M CB -0.289 32.326 32.600 0.025 0.000 1.396 132 M HN -0.703 7.506 8.290 0.036 0.102 0.430 133 R N -0.252 120.268 120.500 0.032 0.000 2.062 133 R HA -0.222 nan 4.340 nan 0.000 0.226 133 R C 2.395 178.707 176.300 0.021 0.000 1.125 133 R CA 3.584 59.702 56.100 0.031 0.000 0.966 133 R CB 0.081 30.408 30.300 0.044 0.000 0.861 133 R HN -0.183 7.973 8.270 0.038 0.137 0.433 134 M N -0.920 118.692 119.600 0.020 0.000 2.267 134 M HA -0.386 nan 4.480 nan 0.000 0.263 134 M C 2.033 178.308 176.300 -0.041 0.000 1.063 134 M CA 3.697 58.977 55.300 -0.033 0.000 1.090 134 M CB -0.045 32.525 32.600 -0.051 0.000 1.392 134 M HN 0.269 8.584 8.290 0.042 0.000 0.422 135 A N -1.232 121.583 122.820 -0.009 0.000 1.872 135 A HA -0.238 nan 4.320 nan 0.000 0.214 135 A C 1.925 179.500 177.584 -0.015 0.000 1.187 135 A CA 3.148 55.178 52.037 -0.012 0.000 0.614 135 A CB -1.060 17.945 19.000 0.010 0.000 0.826 135 A HN -0.287 7.841 8.150 0.012 0.029 0.442 136 E N -1.737 118.460 120.200 -0.005 0.000 2.110 136 E HA -0.307 nan 4.350 nan 0.000 0.193 136 E C 2.327 178.921 176.600 -0.010 0.000 0.988 136 E CA 2.796 59.193 56.400 -0.004 0.000 0.804 136 E CB -0.113 29.589 29.700 0.003 0.000 0.745 136 E HN -0.641 7.720 8.360 0.003 0.000 0.458 137 E N -0.836 119.356 120.200 -0.013 0.000 2.150 137 E HA -0.202 nan 4.350 nan 0.000 0.193 137 E C 1.182 177.762 176.600 -0.033 0.000 0.985 137 E CA 2.425 58.815 56.400 -0.016 0.000 0.814 137 E CB 0.418 30.111 29.700 -0.011 0.000 0.752 137 E HN -0.071 8.177 8.360 -0.009 0.107 0.466 138 L N -4.011 117.181 121.223 -0.051 0.000 2.693 138 L HA 0.123 nan 4.340 nan 0.000 0.235 138 L C -0.586 176.253 176.870 -0.052 0.000 1.127 138 L CA -0.701 54.099 54.840 -0.066 0.000 0.914 138 L CB 0.829 42.822 42.059 -0.110 0.000 1.193 138 L HN -0.632 7.566 8.230 -0.054 0.000 0.502 139 N N -1.817 116.861 118.700 -0.037 0.000 2.756 139 N HA -0.294 nan 4.740 nan 0.000 0.248 139 N C -1.446 174.046 175.510 -0.030 0.000 1.062 139 N CA 1.269 54.302 53.050 -0.028 0.000 0.696 139 N CB -0.909 37.563 38.487 -0.025 0.000 0.946 139 N HN -0.393 7.809 8.380 -0.033 0.158 0.548 140 L N -4.248 116.956 121.223 -0.032 0.000 2.286 140 L HA 0.232 nan 4.340 nan 0.000 0.265 140 L C -1.397 175.466 176.870 -0.011 0.000 1.012 140 L CA -1.876 52.947 54.840 -0.028 0.000 0.818 140 L CB 2.710 44.742 42.059 -0.046 0.000 1.337 140 L HN -0.307 7.904 8.230 -0.032 0.000 0.438 141 E N -0.900 119.299 120.200 -0.001 0.000 2.331 141 E HA 0.042 nan 4.350 nan 0.000 0.272 141 E C 0.776 177.389 176.600 0.021 0.000 1.036 141 E CA -0.665 55.741 56.400 0.009 0.000 0.864 141 E CB 0.709 30.416 29.700 0.012 0.000 1.035 141 E HN 0.140 8.499 8.360 -0.002 0.000 0.408 142 K N 4.865 125.281 120.400 0.026 0.000 2.173 142 K HA -0.456 nan 4.320 nan 0.000 0.207 142 K C 1.899 178.534 176.600 0.059 0.000 1.046 142 K CA 3.773 60.084 56.287 0.041 0.000 0.929 142 K CB 0.071 32.592 32.500 0.035 0.000 0.720 142 K HN 0.574 8.836 8.250 0.020 0.000 0.453 143 E N -2.596 117.633 120.200 0.049 0.000 2.150 143 E HA -0.182 nan 4.350 nan 0.000 0.193 143 E C 1.824 178.469 176.600 0.074 0.000 0.985 143 E CA 2.712 59.147 56.400 0.057 0.000 0.814 143 E CB -0.508 29.216 29.700 0.040 0.000 0.752 143 E HN 0.176 8.525 8.360 0.037 0.033 0.466 144 V N -0.370 119.583 119.914 0.066 0.000 2.379 144 V HA -0.306 nan 4.120 nan 0.000 0.245 144 V C 1.959 178.129 176.094 0.127 0.000 1.044 144 V CA 4.107 66.454 62.300 0.078 0.000 1.036 144 V CB -0.655 31.192 31.823 0.040 0.000 0.664 144 V HN 0.052 8.123 8.190 0.050 0.148 0.453 145 V N -0.545 119.437 119.914 0.115 0.000 2.358 145 V HA -0.430 nan 4.120 nan 0.000 0.246 145 V C 1.673 177.959 176.094 0.320 0.000 1.047 145 V CA 3.863 66.268 62.300 0.176 0.000 1.035 145 V CB -1.373 30.539 31.823 0.147 0.000 0.658 145 V HN -0.624 7.614 8.190 0.080 0.000 0.452 146 R N 0.088 120.731 120.500 0.237 0.000 2.097 146 R HA -0.425 nan 4.340 nan 0.000 0.236 146 R C 1.993 178.429 176.300 0.227 0.000 1.135 146 R CA 3.831 60.069 56.100 0.230 0.000 0.934 146 R CB 0.075 30.454 30.300 0.132 0.000 0.846 146 R HN -0.111 8.260 8.270 0.169 0.000 0.431 147 V N -2.094 117.917 119.914 0.161 0.000 2.626 147 V HA -0.304 nan 4.120 nan 0.000 0.252 147 V C 1.779 177.923 176.094 0.084 0.000 1.067 147 V CA 3.812 66.175 62.300 0.105 0.000 1.081 147 V CB -1.040 30.825 31.823 0.070 0.000 0.686 147 V HN -0.151 8.122 8.190 0.139 0.000 0.468 148 W N 1.219 122.502 121.300 -0.028 0.000 2.388 148 W HA -0.402 nan 4.660 nan 0.000 0.294 148 W C 1.564 177.970 176.519 -0.188 0.000 1.212 148 W CA 4.324 61.587 57.345 -0.136 0.000 1.271 148 W CB 0.344 29.682 29.460 -0.205 0.000 1.126 148 W HN -0.262 8.100 8.180 0.303 0.000 0.535 149 F N -1.300 118.787 119.950 0.228 0.000 2.113 149 F HA -0.466 nan 4.527 nan 0.000 0.297 149 F C 2.067 177.851 175.800 -0.026 0.000 1.103 149 F CA 4.619 62.710 58.000 0.151 0.000 1.248 149 F CB -0.297 38.854 39.000 0.252 0.000 0.999 149 F HN -0.242 8.315 8.300 0.429 0.000 0.475 150 C N -0.912 118.484 119.300 0.160 0.000 2.413 150 C HA -0.521 nan 4.460 nan 0.000 0.277 150 C C 2.008 176.963 174.990 -0.059 0.000 1.228 150 C CA 4.143 63.198 59.018 0.062 0.000 1.731 150 C CB -1.985 25.784 27.740 0.048 0.000 2.042 150 C HN -0.011 8.350 8.230 0.218 0.000 0.468 151 N N -0.403 118.195 118.700 -0.170 0.000 2.149 151 N HA -0.383 nan 4.740 nan 0.000 0.188 151 N C 1.836 177.139 175.510 -0.345 0.000 1.019 151 N CA 3.870 56.770 53.050 -0.250 0.000 0.857 151 N CB -0.202 38.096 38.487 -0.315 0.000 0.997 151 N HN -0.078 8.204 8.380 -0.163 0.000 0.426 152 R N -0.105 120.059 120.500 -0.560 0.000 2.081 152 R HA -0.293 nan 4.340 nan 0.000 0.235 152 R C 2.344 178.449 176.300 -0.324 0.000 1.131 152 R CA 2.562 58.235 56.100 -0.711 0.000 0.960 152 R CB -0.344 29.154 30.300 -1.336 0.000 0.856 152 R HN -0.538 7.335 8.270 -0.663 0.000 0.436 153 R N -1.605 118.864 120.500 -0.052 0.000 2.066 153 R HA -0.330 nan 4.340 nan 0.000 0.232 153 R C 2.823 179.141 176.300 0.030 0.000 1.131 153 R CA 3.122 59.304 56.100 0.138 0.000 0.955 153 R CB -0.184 30.221 30.300 0.175 0.000 0.851 153 R HN -0.090 8.154 8.270 -0.043 0.000 0.432 154 Q N 0.041 119.825 119.800 -0.027 0.000 2.096 154 Q HA -0.292 nan 4.340 nan 0.000 0.204 154 Q C 2.499 178.469 176.000 -0.051 0.000 0.982 154 Q CA 3.126 58.907 55.803 -0.037 0.000 0.850 154 Q CB -0.291 28.416 28.738 -0.051 0.000 0.901 154 Q HN 0.248 8.493 8.270 -0.042 0.000 0.422 155 R N -1.916 118.528 120.500 -0.094 0.000 2.139 155 R HA -0.353 nan 4.340 nan 0.000 0.243 155 R C 2.340 178.614 176.300 -0.043 0.000 1.145 155 R CA 3.007 59.058 56.100 -0.082 0.000 0.976 155 R CB -0.359 29.861 30.300 -0.133 0.000 0.866 155 R HN -0.069 8.121 8.270 -0.132 0.000 0.449 156 E N -1.888 118.302 120.200 -0.017 0.000 2.516 156 E HA -0.074 nan 4.350 nan 0.000 0.199 156 E C 0.439 177.050 176.600 0.018 0.000 1.069 156 E CA 1.275 57.685 56.400 0.018 0.000 0.876 156 E CB -1.158 28.582 29.700 0.068 0.000 0.843 156 E HN -0.378 7.972 8.360 -0.018 0.000 0.530 157 K N -0.825 119.579 120.400 0.007 0.000 2.410 157 K HA 0.021 nan 4.320 nan 0.000 0.200 157 K C -0.278 176.321 176.600 -0.001 0.000 1.023 157 K CA -0.386 55.905 56.287 0.007 0.000 1.149 157 K CB 0.267 32.771 32.500 0.006 0.000 0.859 157 K HN -0.546 7.518 8.250 -0.002 0.186 0.514 158 R N -0.790 119.707 120.500 -0.006 0.000 2.500 158 R HA 0.047 nan 4.340 nan 0.000 0.277 158 R C 1.277 177.574 176.300 -0.004 0.000 1.026 158 R CA -0.413 55.682 56.100 -0.009 0.000 1.058 158 R CB 1.078 31.368 30.300 -0.016 0.000 1.078 158 R HN -0.634 7.539 8.270 -0.006 0.093 0.509 159 V N -0.744 119.168 119.914 -0.004 0.000 2.427 159 V HA -0.088 nan 4.120 nan 0.000 0.248 159 V C 0.799 176.891 176.094 -0.002 0.000 1.051 159 V CA 1.759 64.058 62.300 -0.002 0.000 1.048 159 V CB -0.442 31.379 31.823 -0.002 0.000 0.666 159 V HN 0.491 8.677 8.190 -0.006 0.000 0.456 160 K N 0.000 120.397 120.400 -0.005 0.000 2.780 160 K HA 0.000 nan 4.320 nan 0.000 0.191 160 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 160 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 160 K HN 0.000 8.245 8.250 -0.008 0.000 0.543