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 1tr5_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPEXX XXXXFNEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYEYAD GKMVNEALVR DATA SEQUENCE QGLAKVAYVY KGNNTHEQLL RKAEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.674 176.600 0.124 0.000 0.988 6 K CA 0.000 56.330 56.287 0.072 0.000 0.838 6 K CB 0.000 32.538 32.500 0.063 0.000 1.064 7 L N 4.917 126.212 121.223 0.119 0.000 2.379 7 L HA 0.590 3.596 4.340 -2.222 0.000 0.269 7 L C 0.329 177.319 176.870 0.200 0.000 1.084 7 L CA -1.042 53.895 54.840 0.163 0.000 0.802 7 L CB 0.986 43.109 42.059 0.106 0.000 1.175 7 L HN 0.703 nan 8.230 nan 0.000 0.448 8 H N 0.452 119.590 119.070 0.113 0.000 2.538 8 H HA 0.444 3.669 4.556 -2.217 0.000 0.353 8 H C -1.296 174.096 175.328 0.107 0.000 1.109 8 H CA -1.149 54.952 56.048 0.088 0.000 1.192 8 H CB 1.069 30.881 29.762 0.084 0.000 1.555 8 H HN 0.462 nan 8.280 nan 0.000 0.518 9 K N 2.634 123.069 120.400 0.058 0.000 2.249 9 K HA 0.228 3.214 4.320 -2.222 0.000 0.280 9 K C -0.161 176.486 176.600 0.079 0.000 1.033 9 K CA -0.284 56.000 56.287 -0.004 0.000 0.946 9 K CB 1.303 33.713 32.500 -0.151 0.000 1.005 9 K HN 0.629 nan 8.250 nan 0.000 0.469 10 E N 3.455 123.716 120.200 0.102 0.000 2.227 10 E HA 0.295 3.311 4.350 -2.222 0.000 0.268 10 E C -2.419 174.270 176.600 0.149 0.000 0.907 10 E CA -2.289 54.225 56.400 0.190 0.000 0.786 10 E CB 1.743 31.661 29.700 0.363 0.000 1.191 10 E HN 0.366 nan 8.360 nan 0.000 0.411 11 P HA 0.221 nan 4.420 nan 0.000 0.272 11 P C -1.238 176.142 177.300 0.133 0.000 1.223 11 P CA -0.115 63.044 63.100 0.097 0.000 0.784 11 P CB 1.058 32.800 31.700 0.070 0.000 0.923 12 A N 1.326 124.192 122.820 0.077 0.000 2.605 12 A HA 0.645 3.632 4.320 -2.222 0.000 0.294 12 A C -0.969 176.635 177.584 0.032 0.000 1.062 12 A CA -0.449 51.633 52.037 0.076 0.000 0.682 12 A CB 0.995 20.003 19.000 0.013 0.000 1.278 12 A HN 0.409 nan 8.150 nan 0.000 0.410 13 T N 1.480 116.058 114.554 0.041 0.000 2.829 13 T HA 0.507 3.524 4.350 -2.222 0.000 0.280 13 T C -0.402 174.312 174.700 0.023 0.000 0.999 13 T CA -0.376 61.740 62.100 0.027 0.000 0.983 13 T CB 1.193 70.080 68.868 0.032 0.000 0.968 13 T HN 0.875 nan 8.240 nan 0.000 0.446 14 L N 4.346 125.575 121.223 0.010 0.000 2.477 14 L HA 0.314 3.320 4.340 -2.222 0.000 0.272 14 L C 0.529 177.412 176.870 0.022 0.000 1.157 14 L CA 0.538 55.384 54.840 0.010 0.000 0.889 14 L CB -0.339 41.720 42.059 -0.000 0.000 1.158 14 L HN 0.746 nan 8.230 nan 0.000 0.473 15 I N 3.074 123.664 120.570 0.033 0.000 2.899 15 I HA 0.159 2.996 4.170 -2.222 0.000 0.257 15 I C 0.533 176.665 176.117 0.025 0.000 1.115 15 I CA 0.106 61.427 61.300 0.036 0.000 1.451 15 I CB 0.102 38.134 38.000 0.053 0.000 1.251 15 I HN 0.594 nan 8.210 nan 0.000 0.456 16 K N 0.920 121.337 120.400 0.027 0.000 2.583 16 K HA 0.505 3.492 4.320 -2.222 0.000 0.260 16 K C -1.657 174.954 176.600 0.019 0.000 0.931 16 K CA -0.531 55.767 56.287 0.017 0.000 0.849 16 K CB 2.022 34.529 32.500 0.013 0.000 1.347 16 K HN 0.028 nan 8.250 nan 0.000 0.425 17 A N 4.648 127.475 122.820 0.011 0.000 2.366 17 A HA 0.433 3.420 4.320 -2.222 0.000 0.272 17 A C 0.602 178.193 177.584 0.011 0.000 1.135 17 A CA -0.405 51.641 52.037 0.015 0.000 0.804 17 A CB 0.041 19.049 19.000 0.014 0.000 1.064 17 A HN 0.750 nan 8.150 nan 0.000 0.499 18 I N 0.409 120.989 120.570 0.017 0.000 2.962 18 I HA 0.173 3.010 4.170 -2.222 0.000 0.246 18 I C 0.536 176.658 176.117 0.008 0.000 1.091 18 I CA 0.630 61.931 61.300 0.002 0.000 1.469 18 I CB 0.089 38.091 38.000 0.004 0.000 1.324 18 I HN 0.868 nan 8.210 nan 0.000 0.461 19 D N -1.153 119.270 120.400 0.038 0.000 3.057 19 D HA 0.188 3.494 4.640 -2.222 0.000 0.328 19 D C 0.958 177.311 176.300 0.089 0.000 1.317 19 D CA 0.025 54.069 54.000 0.074 0.000 0.973 19 D CB 0.047 40.892 40.800 0.076 0.000 1.424 19 D HN -0.020 nan 8.370 nan 0.000 0.569 20 G N -0.749 108.115 108.800 0.107 0.000 2.469 20 G HA2 -0.152 2.474 3.960 -2.222 0.000 0.219 20 G HA3 -0.152 2.474 3.960 -2.222 0.000 0.219 20 G C 0.599 175.547 174.900 0.081 0.000 1.150 20 G CA 1.722 46.882 45.100 0.101 0.000 0.763 20 G HN 0.747 nan 8.290 nan 0.000 0.561 21 D N -1.891 118.546 120.400 0.063 0.000 2.540 21 D HA 0.211 3.517 4.640 -2.222 0.000 0.229 21 D C 0.177 176.502 176.300 0.041 0.000 1.250 21 D CA -0.203 53.827 54.000 0.050 0.000 0.817 21 D CB 0.134 40.962 40.800 0.048 0.000 1.060 21 D HN 0.022 nan 8.370 nan 0.000 0.508 22 T N 0.345 114.925 114.554 0.043 0.000 2.881 22 T HA 0.615 3.632 4.350 -2.222 0.000 0.290 22 T C -0.735 173.996 174.700 0.051 0.000 1.000 22 T CA -0.719 61.407 62.100 0.043 0.000 0.978 22 T CB 2.170 71.051 68.868 0.021 0.000 0.997 22 T HN 0.158 nan 8.240 nan 0.000 0.443 23 V N 0.568 120.528 119.914 0.078 0.000 2.971 23 V HA 0.721 3.507 4.120 -2.222 0.000 0.309 23 V C -0.928 175.241 176.094 0.125 0.000 1.130 23 V CA -1.235 61.109 62.300 0.074 0.000 0.964 23 V CB 2.158 34.006 31.823 0.041 0.000 1.029 23 V HN 0.765 nan 8.190 nan 0.000 0.427 24 K N 3.175 123.634 120.400 0.097 0.000 2.234 24 K HA 0.775 3.762 4.320 -2.222 0.000 0.277 24 K C -1.278 175.400 176.600 0.129 0.000 1.038 24 K CA -0.531 55.832 56.287 0.126 0.000 0.888 24 K CB 0.986 33.532 32.500 0.076 0.000 1.091 24 K HN 0.799 nan 8.250 nan 0.000 0.467 25 L N 3.466 124.816 121.223 0.212 0.000 2.333 25 L HA 0.539 3.546 4.340 -2.222 0.000 0.263 25 L C -0.396 176.605 176.870 0.218 0.000 1.014 25 L CA -1.121 53.808 54.840 0.148 0.000 0.820 25 L CB 2.050 44.108 42.059 -0.001 0.000 1.352 25 L HN 0.577 nan 8.230 nan 0.000 0.421 26 M N 2.239 121.934 119.600 0.160 0.000 2.088 26 M HA 0.341 3.488 4.480 -2.222 0.000 0.346 26 M C -1.886 174.557 176.300 0.238 0.000 1.111 26 M CA -0.470 54.935 55.300 0.175 0.000 1.017 26 M CB 0.710 33.371 32.600 0.101 0.000 1.568 26 M HN 0.524 nan 8.290 nan 0.000 0.445 27 Y N 5.321 125.722 120.300 0.168 0.000 2.331 27 Y HA 0.335 3.555 4.550 -2.217 0.000 0.334 27 Y C -0.096 175.897 175.900 0.154 0.000 0.960 27 Y CA -0.634 57.578 58.100 0.188 0.000 1.130 27 Y CB 0.982 39.662 38.460 0.367 0.000 1.164 27 Y HN 0.823 nan 8.280 nan 0.000 0.458 28 K N 4.726 124.885 120.400 -0.403 0.000 3.035 28 K HA -0.243 2.744 4.320 -2.222 0.000 0.262 28 K C 0.852 177.376 176.600 -0.126 0.000 1.024 28 K CA 1.038 57.117 56.287 -0.348 0.000 0.748 28 K CB -1.632 30.547 32.500 -0.535 0.000 1.247 28 K HN 1.391 nan 8.250 nan 0.000 0.482 29 G N -0.572 108.202 108.800 -0.044 0.000 2.179 29 G HA2 -0.293 2.333 3.960 -2.222 0.000 0.260 29 G HA3 -0.293 2.333 3.960 -2.222 0.000 0.260 29 G C -0.250 174.667 174.900 0.029 0.000 0.977 29 G CA 0.550 45.650 45.100 -0.001 0.000 0.641 29 G HN 0.283 nan 8.290 nan 0.000 0.533 30 Q N 0.014 119.851 119.800 0.061 0.000 2.353 30 Q HA 0.485 3.492 4.340 -2.222 0.000 0.268 30 Q C -2.780 173.301 176.000 0.135 0.000 1.045 30 Q CA -2.123 53.731 55.803 0.085 0.000 0.811 30 Q CB 2.217 31.003 28.738 0.080 0.000 1.305 30 Q HN 0.157 nan 8.270 nan 0.000 0.447 31 P HA 0.192 nan 4.420 nan 0.000 0.267 31 P C -0.645 176.731 177.300 0.128 0.000 1.205 31 P CA 0.244 63.412 63.100 0.114 0.000 0.765 31 P CB 0.492 32.235 31.700 0.071 0.000 0.828 32 M N 1.859 121.563 119.600 0.175 0.000 2.365 32 M HA 0.250 3.397 4.480 -2.222 0.000 0.287 32 M C -1.228 175.148 176.300 0.127 0.000 1.154 32 M CA -0.293 55.074 55.300 0.111 0.000 0.941 32 M CB 2.068 34.736 32.600 0.114 0.000 1.704 32 M HN 0.096 nan 8.290 nan 0.000 0.479 33 T N 4.164 118.710 114.554 -0.014 0.000 2.771 33 T HA 0.528 3.544 4.350 -2.222 0.000 0.291 33 T C -1.028 173.598 174.700 -0.123 0.000 0.954 33 T CA 0.101 62.213 62.100 0.020 0.000 1.045 33 T CB 0.066 68.931 68.868 -0.005 0.000 0.917 33 T HN 0.306 nan 8.240 nan 0.000 0.484 34 F N 2.341 122.276 119.950 -0.026 0.000 2.443 34 F HA 0.632 3.825 4.527 -2.223 0.000 0.335 34 F C 0.504 176.268 175.800 -0.060 0.000 1.104 34 F CA -1.174 56.790 58.000 -0.060 0.000 1.013 34 F CB 1.482 40.419 39.000 -0.104 0.000 1.136 34 F HN 0.259 nan 8.300 nan 0.000 0.470 35 R N 2.876 123.414 120.500 0.064 0.000 2.387 35 R HA 0.568 3.575 4.340 -2.222 0.000 0.314 35 R C -1.666 174.638 176.300 0.007 0.000 0.958 35 R CA -0.705 55.405 56.100 0.017 0.000 0.846 35 R CB 0.587 30.868 30.300 -0.031 0.000 1.147 35 R HN 0.530 nan 8.270 nan 0.000 0.447 36 L N 5.207 126.432 121.223 0.004 0.000 2.462 36 L HA 0.194 3.200 4.340 -2.222 0.000 0.272 36 L C 0.125 176.964 176.870 -0.050 0.000 1.166 36 L CA 0.496 55.319 54.840 -0.029 0.000 0.880 36 L CB 0.214 42.273 42.059 -0.001 0.000 1.142 36 L HN 0.598 nan 8.230 nan 0.000 0.473 37 L N 5.483 126.614 121.223 -0.154 0.000 2.456 37 L HA 0.036 3.043 4.340 -2.222 0.000 0.272 37 L C 1.050 177.917 176.870 -0.004 0.000 1.189 37 L CA -0.220 54.516 54.840 -0.175 0.000 0.846 37 L CB 0.176 41.890 42.059 -0.574 0.000 1.111 37 L HN 0.603 nan 8.230 nan 0.000 0.475 38 L N 1.456 122.736 121.223 0.094 0.000 4.813 38 L HA -0.242 2.765 4.340 -2.222 0.000 0.434 38 L C -0.022 176.943 176.870 0.159 0.000 1.106 38 L CA 0.420 55.359 54.840 0.165 0.000 0.991 38 L CB -2.068 40.111 42.059 0.199 0.000 2.005 38 L HN 0.569 nan 8.230 nan 0.000 0.817 39 V N -4.765 115.237 119.914 0.147 0.000 3.158 39 V HA 0.959 3.745 4.120 -2.222 0.000 0.315 39 V C -0.680 175.516 176.094 0.169 0.000 1.148 39 V CA -0.471 61.908 62.300 0.132 0.000 1.042 39 V CB 2.608 34.484 31.823 0.088 0.000 1.101 39 V HN 0.108 nan 8.190 nan 0.000 0.448 40 D N 0.872 121.350 120.400 0.130 0.000 2.470 40 D HA 0.494 3.801 4.640 -2.222 0.000 0.233 40 D C -0.376 175.961 176.300 0.063 0.000 1.372 40 D CA 0.211 54.295 54.000 0.140 0.000 0.994 40 D CB 1.643 42.552 40.800 0.182 0.000 1.377 40 D HN 1.183 nan 8.370 nan 0.000 0.586 41 T N 0.978 115.564 114.554 0.053 0.000 2.934 41 T HA 0.778 3.795 4.350 -2.222 0.000 0.283 41 T C -2.405 172.313 174.700 0.029 0.000 1.005 41 T CA -1.842 60.270 62.100 0.021 0.000 1.041 41 T CB 1.555 70.443 68.868 0.033 0.000 1.042 41 T HN 0.037 nan 8.240 nan 0.000 0.505 42 P HA 0.377 nan 4.420 nan 0.000 0.271 42 P C 0.005 177.330 177.300 0.042 0.000 1.218 42 P CA -0.377 62.734 63.100 0.018 0.000 0.780 42 P CB 0.435 32.142 31.700 0.011 0.000 0.901 51 N N 1.019 119.775 118.700 0.092 0.000 2.300 51 N HA -0.025 3.382 4.740 -2.222 0.000 0.179 51 N C 0.083 175.556 175.510 -0.062 0.000 1.016 51 N CA 0.797 53.856 53.050 0.014 0.000 0.876 51 N CB 0.099 38.618 38.487 0.054 0.000 0.979 51 N HN 0.448 nan 8.380 nan 0.000 0.432 52 E N 1.277 121.446 120.200 -0.051 0.000 2.376 52 E HA 0.166 3.183 4.350 -2.222 0.000 0.254 52 E C -0.136 176.396 176.600 -0.113 0.000 1.213 52 E CA -0.294 56.068 56.400 -0.063 0.000 0.945 52 E CB 0.890 30.574 29.700 -0.027 0.000 1.057 52 E HN -0.017 nan 8.360 nan 0.000 0.479 53 K N 0.804 121.138 120.400 -0.111 0.000 2.401 53 K HA -0.024 2.963 4.320 -2.222 0.000 0.278 53 K C -0.749 175.795 176.600 -0.093 0.000 1.018 53 K CA 0.465 56.631 56.287 -0.203 0.000 0.981 53 K CB 0.118 32.490 32.500 -0.212 0.000 0.933 53 K HN 0.518 nan 8.250 nan 0.000 0.477 54 Y N -0.463 119.753 120.300 -0.140 0.000 4.929 54 Y HA -0.288 2.931 4.550 -2.219 0.000 0.253 54 Y C 1.498 177.320 175.900 -0.130 0.000 0.946 54 Y CA 0.932 58.952 58.100 -0.133 0.000 1.905 54 Y CB -2.092 36.284 38.460 -0.140 0.000 1.400 54 Y HN 0.962 nan 8.280 nan 0.000 0.531 55 G N -0.002 108.762 108.800 -0.061 0.000 2.459 55 G HA2 -0.196 2.430 3.960 -2.222 0.000 0.217 55 G HA3 -0.196 2.430 3.960 -2.222 0.000 0.217 55 G C -0.517 174.321 174.900 -0.103 0.000 1.183 55 G CA 1.623 46.678 45.100 -0.076 0.000 0.776 55 G HN 0.398 nan 8.290 nan 0.000 0.552 56 P HA 0.007 nan 4.420 nan 0.000 0.218 56 P C 1.445 178.757 177.300 0.020 0.000 1.149 56 P CA 1.220 64.170 63.100 -0.250 0.000 0.817 56 P CB 0.088 31.516 31.700 -0.453 0.000 0.785 57 E N -0.350 119.858 120.200 0.014 0.000 2.072 57 E HA -0.110 2.907 4.350 -2.222 0.000 0.191 57 E C 2.133 178.813 176.600 0.134 0.000 0.985 57 E CA 1.451 57.906 56.400 0.092 0.000 0.801 57 E CB -1.096 28.675 29.700 0.119 0.000 0.750 57 E HN 0.117 nan 8.360 nan 0.000 0.452 58 A N 0.356 123.235 122.820 0.099 0.000 1.873 58 A HA -0.175 2.812 4.320 -2.222 0.000 0.215 58 A C 2.332 180.020 177.584 0.173 0.000 1.186 58 A CA 1.810 53.907 52.037 0.100 0.000 0.616 58 A CB -0.646 18.384 19.000 0.051 0.000 0.823 58 A HN 0.195 nan 8.150 nan 0.000 0.442 59 S N -0.057 115.748 115.700 0.176 0.000 2.368 59 S HA -0.032 3.105 4.470 -2.222 0.000 0.225 59 S C 2.296 177.002 174.600 0.176 0.000 1.030 59 S CA 1.167 59.482 58.200 0.191 0.000 0.999 59 S CB -0.459 62.906 63.200 0.275 0.000 0.844 59 S HN 0.788 nan 8.310 nan 0.000 0.459 60 A N 0.921 123.851 122.820 0.184 0.000 1.902 60 A HA -0.052 2.934 4.320 -2.222 0.000 0.217 60 A C 1.888 179.562 177.584 0.150 0.000 1.181 60 A CA 1.311 53.437 52.037 0.149 0.000 0.623 60 A CB -0.873 18.210 19.000 0.138 0.000 0.818 60 A HN 0.482 nan 8.150 nan 0.000 0.443 61 F N 1.199 121.175 119.950 0.043 0.000 2.069 61 F HA -0.186 3.002 4.527 -2.232 0.000 0.298 61 F C 2.585 178.399 175.800 0.023 0.000 1.113 61 F CA 2.449 60.466 58.000 0.030 0.000 1.214 61 F CB -0.588 38.427 39.000 0.026 0.000 0.978 61 F HN 0.209 nan 8.300 nan 0.000 0.474 62 T N 0.366 115.070 114.554 0.249 0.000 2.708 62 T HA -0.236 2.781 4.350 -2.222 0.000 0.266 62 T C 1.979 176.688 174.700 0.015 0.000 1.037 62 T CA 1.695 63.869 62.100 0.123 0.000 1.146 62 T CB -0.337 68.616 68.868 0.141 0.000 0.865 62 T HN 0.204 nan 8.240 nan 0.000 0.435 63 K N 1.070 121.491 120.400 0.035 0.000 2.001 63 K HA -0.179 2.807 4.320 -2.222 0.000 0.214 63 K C 2.434 179.016 176.600 -0.030 0.000 1.050 63 K CA 1.549 57.843 56.287 0.011 0.000 0.934 63 K CB -0.136 32.384 32.500 0.033 0.000 0.718 63 K HN 0.143 nan 8.250 nan 0.000 0.443 64 K N 0.558 120.924 120.400 -0.056 0.000 2.032 64 K HA -0.200 2.787 4.320 -2.222 0.000 0.209 64 K C 2.252 178.773 176.600 -0.132 0.000 1.048 64 K CA 1.847 58.079 56.287 -0.092 0.000 0.927 64 K CB -0.166 32.264 32.500 -0.116 0.000 0.712 64 K HN 0.228 nan 8.250 nan 0.000 0.441 65 M N 0.903 120.377 119.600 -0.211 0.000 2.108 65 M HA -0.188 2.959 4.480 -2.222 0.000 0.261 65 M C 2.047 178.282 176.300 -0.108 0.000 1.066 65 M CA 2.005 57.178 55.300 -0.212 0.000 1.107 65 M CB 0.013 32.430 32.600 -0.304 0.000 1.356 65 M HN 0.181 nan 8.290 nan 0.000 0.406 66 V N -3.182 116.688 119.914 -0.073 0.000 2.649 66 V HA -0.073 2.714 4.120 -2.222 0.000 0.248 66 V C 1.572 177.645 176.094 -0.034 0.000 1.054 66 V CA 1.466 63.740 62.300 -0.044 0.000 1.073 66 V CB -1.023 30.782 31.823 -0.030 0.000 0.699 66 V HN 0.463 nan 8.190 nan 0.000 0.463 67 E N 1.317 121.497 120.200 -0.035 0.000 2.204 67 E HA -0.099 2.917 4.350 -2.222 0.000 0.194 67 E C 1.311 177.895 176.600 -0.027 0.000 0.989 67 E CA 1.241 57.627 56.400 -0.025 0.000 0.824 67 E CB -0.140 29.547 29.700 -0.021 0.000 0.756 67 E HN 0.637 nan 8.360 nan 0.000 0.477 68 N N 0.179 118.856 118.700 -0.038 0.000 2.280 68 N HA 0.095 3.502 4.740 -2.222 0.000 0.192 68 N C -0.264 175.228 175.510 -0.031 0.000 1.109 68 N CA 0.095 53.124 53.050 -0.035 0.000 0.855 68 N CB 0.688 39.147 38.487 -0.046 0.000 0.974 68 N HN -0.008 nan 8.380 nan 0.000 0.482 69 A N 0.769 123.571 122.820 -0.029 0.000 2.340 69 A HA 0.310 3.297 4.320 -2.222 0.000 0.268 69 A C 1.139 178.716 177.584 -0.011 0.000 1.100 69 A CA -0.285 51.740 52.037 -0.020 0.000 0.803 69 A CB 0.964 19.954 19.000 -0.018 0.000 1.043 69 A HN -0.091 nan 8.150 nan 0.000 0.488 70 K N 0.557 120.953 120.400 -0.007 0.000 2.211 70 K HA 0.096 3.083 4.320 -2.222 0.000 0.201 70 K C 0.389 176.989 176.600 0.000 0.000 1.052 70 K CA 0.976 57.261 56.287 -0.003 0.000 0.973 70 K CB 0.139 32.638 32.500 -0.003 0.000 0.766 70 K HN 0.646 nan 8.250 nan 0.000 0.466 71 K N 0.824 121.226 120.400 0.003 0.000 2.507 71 K HA 0.391 3.378 4.320 -2.222 0.000 0.251 71 K C -1.388 175.220 176.600 0.012 0.000 0.943 71 K CA -0.347 55.944 56.287 0.007 0.000 0.794 71 K CB 1.433 33.936 32.500 0.006 0.000 1.188 71 K HN -0.133 nan 8.250 nan 0.000 0.428 72 I N 3.586 124.162 120.570 0.010 0.000 2.406 72 I HA 0.290 3.126 4.170 -2.222 0.000 0.290 72 I C -0.534 175.590 176.117 0.011 0.000 0.999 72 I CA -0.630 60.675 61.300 0.007 0.000 1.124 72 I CB 1.966 39.954 38.000 -0.020 0.000 1.289 72 I HN 0.560 nan 8.210 nan 0.000 0.441 73 E N 5.290 125.516 120.200 0.043 0.000 2.256 73 E HA 0.610 3.626 4.350 -2.222 0.000 0.267 73 E C -1.159 175.470 176.600 0.047 0.000 0.892 73 E CA -0.880 55.545 56.400 0.043 0.000 0.775 73 E CB 3.176 32.889 29.700 0.023 0.000 1.207 73 E HN 0.389 nan 8.360 nan 0.000 0.420 74 V N -1.089 118.796 119.914 -0.048 0.000 2.715 74 V HA 0.622 3.409 4.120 -2.222 0.000 0.310 74 V C -0.451 175.585 176.094 -0.097 0.000 1.054 74 V CA -0.740 61.440 62.300 -0.200 0.000 0.928 74 V CB 1.772 33.225 31.823 -0.616 0.000 1.007 74 V HN 0.804 nan 8.190 nan 0.000 0.437 75 E N 2.328 122.482 120.200 -0.077 0.000 2.316 75 E HA 0.468 3.484 4.350 -2.222 0.000 0.254 75 E C -1.668 174.940 176.600 0.015 0.000 0.902 75 E CA -0.585 55.858 56.400 0.072 0.000 0.801 75 E CB 1.305 31.242 29.700 0.394 0.000 1.270 75 E HN 0.666 nan 8.360 nan 0.000 0.414 76 F N 2.127 122.099 119.950 0.037 0.000 2.410 76 F HA 0.181 3.380 4.527 -2.213 0.000 0.334 76 F C 1.324 177.171 175.800 0.079 0.000 1.134 76 F CA 0.072 58.085 58.000 0.021 0.000 1.227 76 F CB 0.659 39.646 39.000 -0.021 0.000 1.194 76 F HN 0.454 nan 8.300 nan 0.000 0.571 77 D N 0.966 121.524 120.400 0.263 0.000 2.507 77 D HA 0.200 3.507 4.640 -2.222 0.000 0.280 77 D C 0.888 177.283 176.300 0.158 0.000 1.219 77 D CA -0.220 53.912 54.000 0.220 0.000 1.085 77 D CB 1.063 41.978 40.800 0.191 0.000 1.134 77 D HN 0.410 nan 8.370 nan 0.000 0.583 78 K N -0.351 120.119 120.400 0.117 0.000 2.076 78 K HA 0.097 3.084 4.320 -2.222 0.000 0.204 78 K C 1.411 178.048 176.600 0.062 0.000 1.051 78 K CA 0.734 57.072 56.287 0.085 0.000 0.949 78 K CB -0.283 32.259 32.500 0.070 0.000 0.726 78 K HN 0.363 nan 8.250 nan 0.000 0.443 79 G N 0.886 109.721 108.800 0.059 0.000 2.608 79 G HA2 -0.058 2.569 3.960 -2.222 0.000 0.212 79 G HA3 -0.058 2.569 3.960 -2.222 0.000 0.212 79 G C -0.513 174.395 174.900 0.013 0.000 1.572 79 G CA -0.387 44.733 45.100 0.033 0.000 1.064 79 G HN 0.179 nan 8.290 nan 0.000 0.556 80 Q N -0.326 119.464 119.800 -0.016 0.000 2.315 80 Q HA 0.121 3.128 4.340 -2.222 0.000 0.289 80 Q C 1.124 177.119 176.000 -0.009 0.000 1.044 80 Q CA 0.322 56.099 55.803 -0.042 0.000 0.920 80 Q CB 1.078 29.760 28.738 -0.095 0.000 1.214 80 Q HN 0.421 nan 8.270 nan 0.000 0.392 81 R N 0.555 121.044 120.500 -0.019 0.000 2.254 81 R HA 0.111 3.117 4.340 -2.222 0.000 0.193 81 R C 0.076 176.397 176.300 0.035 0.000 0.929 81 R CA 0.553 56.682 56.100 0.049 0.000 1.038 81 R CB 0.800 30.997 30.300 -0.172 0.000 1.009 81 R HN 0.493 nan 8.270 nan 0.000 0.512 82 T N 1.049 115.573 114.554 -0.051 0.000 2.893 82 T HA 0.178 3.195 4.350 -2.222 0.000 0.291 82 T C -0.844 173.789 174.700 -0.111 0.000 1.028 82 T CA -0.987 61.063 62.100 -0.083 0.000 0.995 82 T CB 2.159 70.973 68.868 -0.090 0.000 1.051 82 T HN 0.120 nan 8.240 nan 0.000 0.470 83 D N 0.475 120.802 120.400 -0.122 0.000 2.549 83 D HA 0.242 3.549 4.640 -2.222 0.000 0.270 83 D C 1.211 177.389 176.300 -0.204 0.000 1.181 83 D CA -0.952 52.949 54.000 -0.165 0.000 1.070 83 D CB 0.699 41.415 40.800 -0.141 0.000 1.154 83 D HN 0.552 nan 8.370 nan 0.000 0.602 84 K N -0.823 119.376 120.400 -0.334 0.000 2.281 84 K HA -0.184 2.803 4.320 -2.222 0.000 0.203 84 K C 0.976 177.294 176.600 -0.469 0.000 1.046 84 K CA 1.204 57.225 56.287 -0.442 0.000 0.938 84 K CB -0.600 31.546 32.500 -0.591 0.000 0.737 84 K HN 0.467 nan 8.250 nan 0.000 0.458 85 Y N 0.576 120.830 120.300 -0.077 0.000 2.461 85 Y HA 0.233 3.448 4.550 -2.225 0.000 0.277 85 Y C 1.343 177.200 175.900 -0.073 0.000 1.182 85 Y CA -0.027 58.032 58.100 -0.067 0.000 1.276 85 Y CB 0.767 39.186 38.460 -0.068 0.000 1.087 85 Y HN 0.358 nan 8.280 nan 0.000 0.519 86 G N 1.003 109.800 108.800 -0.005 0.000 2.148 86 G HA2 -0.304 2.323 3.960 -2.222 0.000 0.254 86 G HA3 -0.304 2.323 3.960 -2.222 0.000 0.254 86 G C 0.236 175.097 174.900 -0.064 0.000 0.981 86 G CA -0.322 44.757 45.100 -0.034 0.000 0.670 86 G HN 0.353 nan 8.290 nan 0.000 0.528 87 R N 0.331 120.797 120.500 -0.057 0.000 2.441 87 R HA 0.504 3.510 4.340 -2.222 0.000 0.284 87 R C 1.051 177.221 176.300 -0.215 0.000 1.070 87 R CA 0.072 56.094 56.100 -0.130 0.000 1.047 87 R CB 0.856 31.117 30.300 -0.064 0.000 1.016 87 R HN 0.264 nan 8.270 nan 0.000 0.477 88 G N 2.445 110.969 108.800 -0.459 0.000 2.442 88 G HA2 0.318 2.945 3.960 -2.222 0.000 0.249 88 G HA3 0.318 2.945 3.960 -2.222 0.000 0.249 88 G C -0.375 174.392 174.900 -0.220 0.000 1.263 88 G CA -0.597 44.194 45.100 -0.515 0.000 0.846 88 G HN 0.351 nan 8.290 nan 0.000 0.555 89 L N 1.802 123.012 121.223 -0.023 0.000 2.298 89 L HA 0.695 3.701 4.340 -2.222 0.000 0.284 89 L C 0.393 177.208 176.870 -0.093 0.000 1.013 89 L CA -0.384 54.435 54.840 -0.034 0.000 0.824 89 L CB 1.315 43.350 42.059 -0.040 0.000 1.221 89 L HN 0.722 nan 8.230 nan 0.000 0.418 90 A N 2.472 125.179 122.820 -0.189 0.000 2.581 90 A HA 0.729 3.716 4.320 -2.222 0.000 0.290 90 A C -1.988 175.363 177.584 -0.388 0.000 1.119 90 A CA -0.539 51.271 52.037 -0.379 0.000 0.670 90 A CB 0.979 19.648 19.000 -0.552 0.000 1.280 90 A HN 0.413 nan 8.150 nan 0.000 0.425 91 Y N 0.884 121.117 120.300 -0.112 0.000 2.327 91 Y HA 0.527 3.933 4.550 -1.908 0.000 0.336 91 Y C 0.610 176.360 175.900 -0.249 0.000 1.035 91 Y CA 0.041 58.056 58.100 -0.143 0.000 1.165 91 Y CB 1.202 39.645 38.460 -0.028 0.000 1.181 91 Y HN 0.708 nan 8.280 nan 0.000 0.494 92 E N 3.092 123.176 120.200 -0.194 0.000 2.179 92 E HA 0.368 3.384 4.350 -2.222 0.000 0.275 92 E C -1.804 174.609 176.600 -0.311 0.000 0.945 92 E CA -0.767 55.514 56.400 -0.197 0.000 0.792 92 E CB 0.902 30.504 29.700 -0.164 0.000 1.125 92 E HN 0.622 nan 8.360 nan 0.000 0.397 93 Y N 1.026 121.295 120.300 -0.051 0.000 2.341 93 Y HA 0.506 3.673 4.550 -2.305 0.000 0.338 93 Y C -0.023 175.853 175.900 -0.041 0.000 0.965 93 Y CA -0.938 57.142 58.100 -0.034 0.000 1.108 93 Y CB 2.204 40.646 38.460 -0.030 0.000 1.180 93 Y HN 0.530 nan 8.280 nan 0.000 0.458 94 A N 2.927 125.806 122.820 0.098 0.000 2.394 94 A HA 0.499 3.486 4.320 -2.222 0.000 0.333 94 A C -0.492 177.120 177.584 0.046 0.000 1.397 94 A CA -0.605 51.456 52.037 0.040 0.000 0.884 94 A CB -0.205 18.790 19.000 -0.008 0.000 1.147 94 A HN 0.890 nan 8.150 nan 0.000 0.505 95 D N 1.740 122.167 120.400 0.046 0.000 2.718 95 D HA -0.190 3.117 4.640 -2.222 0.000 0.242 95 D C 1.233 177.560 176.300 0.044 0.000 1.123 95 D CA 2.429 56.447 54.000 0.030 0.000 0.690 95 D CB -1.233 39.573 40.800 0.011 0.000 1.059 95 D HN 1.773 nan 8.370 nan 0.000 0.429 96 G N -0.526 108.316 108.800 0.070 0.000 2.304 96 G HA2 -0.396 2.231 3.960 -2.222 0.000 0.252 96 G HA3 -0.396 2.231 3.960 -2.222 0.000 0.252 96 G C 0.475 175.486 174.900 0.186 0.000 1.014 96 G CA 0.881 46.024 45.100 0.072 0.000 0.619 96 G HN 0.581 nan 8.290 nan 0.000 0.525 97 K N 1.270 121.762 120.400 0.153 0.000 2.258 97 K HA 0.625 3.612 4.320 -2.222 0.000 0.284 97 K C 0.627 177.283 176.600 0.094 0.000 1.051 97 K CA -0.576 55.783 56.287 0.119 0.000 0.923 97 K CB 0.501 33.034 32.500 0.054 0.000 1.046 97 K HN 0.207 nan 8.250 nan 0.000 0.474 98 M N 6.603 126.194 119.600 -0.016 0.000 2.194 98 M HA 0.010 3.157 4.480 -2.222 0.000 0.347 98 M C 0.240 176.441 176.300 -0.164 0.000 1.439 98 M CA -0.127 54.959 55.300 -0.356 0.000 1.131 98 M CB 0.758 33.064 32.600 -0.490 0.000 1.733 98 M HN 0.601 nan 8.290 nan 0.000 0.467 99 V N 5.034 124.858 119.914 -0.149 0.000 2.407 99 V HA -0.307 2.479 4.120 -2.222 0.000 0.248 99 V C 1.616 177.719 176.094 0.016 0.000 1.055 99 V CA 2.173 64.464 62.300 -0.014 0.000 1.049 99 V CB -1.066 30.748 31.823 -0.016 0.000 0.662 99 V HN 0.824 nan 8.190 nan 0.000 0.455 100 N N 0.536 119.212 118.700 -0.039 0.000 2.043 100 N HA -0.223 3.184 4.740 -2.222 0.000 0.193 100 N C 1.890 177.412 175.510 0.019 0.000 1.037 100 N CA 1.816 54.876 53.050 0.016 0.000 0.851 100 N CB -0.392 38.139 38.487 0.073 0.000 1.027 100 N HN 0.660 nan 8.380 nan 0.000 0.422 101 E N 0.469 120.659 120.200 -0.016 0.000 2.051 101 E HA -0.148 2.868 4.350 -2.222 0.000 0.192 101 E C 1.886 178.494 176.600 0.013 0.000 0.991 101 E CA 1.092 57.485 56.400 -0.011 0.000 0.799 101 E CB -0.136 29.534 29.700 -0.050 0.000 0.748 101 E HN 0.364 nan 8.360 nan 0.000 0.449 102 A N 1.350 124.201 122.820 0.052 0.000 1.892 102 A HA -0.198 2.789 4.320 -2.222 0.000 0.218 102 A C 2.260 179.855 177.584 0.019 0.000 1.188 102 A CA 1.419 53.534 52.037 0.130 0.000 0.631 102 A CB -0.825 18.347 19.000 0.286 0.000 0.822 102 A HN 0.352 nan 8.150 nan 0.000 0.447 103 L N -0.606 120.613 121.223 -0.005 0.000 2.042 103 L HA -0.184 2.822 4.340 -2.222 0.000 0.210 103 L C 2.546 179.314 176.870 -0.170 0.000 1.076 103 L CA 1.267 55.979 54.840 -0.213 0.000 0.749 103 L CB -0.418 41.606 42.059 -0.058 0.000 0.893 103 L HN 0.283 nan 8.230 nan 0.000 0.432 104 V N -0.575 119.308 119.914 -0.052 0.000 2.427 104 V HA -0.238 2.549 4.120 -2.222 0.000 0.248 104 V C 2.572 178.667 176.094 0.002 0.000 1.051 104 V CA 1.563 63.864 62.300 0.002 0.000 1.048 104 V CB -0.573 31.271 31.823 0.035 0.000 0.666 104 V HN 0.384 nan 8.190 nan 0.000 0.456 105 R N 0.503 120.989 120.500 -0.023 0.000 2.120 105 R HA -0.099 2.908 4.340 -2.222 0.000 0.234 105 R C 2.049 178.327 176.300 -0.036 0.000 1.123 105 R CA 1.328 57.419 56.100 -0.016 0.000 0.975 105 R CB -0.351 29.949 30.300 0.000 0.000 0.866 105 R HN 0.425 nan 8.270 nan 0.000 0.446 106 Q N -0.657 119.071 119.800 -0.120 0.000 2.403 106 Q HA 0.210 3.217 4.340 -2.222 0.000 0.203 106 Q C 0.639 176.549 176.000 -0.150 0.000 0.932 106 Q CA 0.799 56.502 55.803 -0.167 0.000 0.945 106 Q CB 0.492 28.998 28.738 -0.386 0.000 1.045 106 Q HN 0.552 nan 8.270 nan 0.000 0.511 107 G N 1.233 109.993 108.800 -0.067 0.000 2.198 107 G HA2 -0.264 2.363 3.960 -2.222 0.000 0.260 107 G HA3 -0.264 2.363 3.960 -2.222 0.000 0.260 107 G C 0.523 175.251 174.900 -0.286 0.000 1.025 107 G CA 0.454 45.532 45.100 -0.038 0.000 0.769 107 G HN 0.422 nan 8.290 nan 0.000 0.507 108 L N -0.718 120.338 121.223 -0.279 0.000 2.640 108 L HA 0.618 3.624 4.340 -2.222 0.000 0.230 108 L C 1.230 177.981 176.870 -0.198 0.000 1.123 108 L CA 0.700 55.364 54.840 -0.293 0.000 0.900 108 L CB 0.252 42.103 42.059 -0.346 0.000 1.146 108 L HN 0.581 nan 8.230 nan 0.000 0.484 109 A N 0.050 122.782 122.820 -0.147 0.000 2.572 109 A HA 0.593 3.579 4.320 -2.222 0.000 0.295 109 A C -1.198 176.388 177.584 0.002 0.000 1.072 109 A CA -0.575 51.423 52.037 -0.065 0.000 0.691 109 A CB 1.857 20.842 19.000 -0.025 0.000 1.291 109 A HN -0.025 nan 8.150 nan 0.000 0.404 110 K N 1.125 121.540 120.400 0.025 0.000 2.203 110 K HA 0.642 3.629 4.320 -2.222 0.000 0.251 110 K C -0.904 175.762 176.600 0.110 0.000 0.944 110 K CA -0.579 55.776 56.287 0.113 0.000 0.829 110 K CB 1.726 34.254 32.500 0.047 0.000 1.125 110 K HN 0.494 nan 8.250 nan 0.000 0.430 111 V N 2.949 122.940 119.914 0.128 0.000 2.521 111 V HA 0.398 3.184 4.120 -2.222 0.000 0.286 111 V C 0.127 176.256 176.094 0.059 0.000 1.034 111 V CA 0.347 62.703 62.300 0.093 0.000 1.045 111 V CB 0.469 32.337 31.823 0.075 0.000 0.974 111 V HN 0.929 nan 8.190 nan 0.000 0.480 112 A N 3.767 126.627 122.820 0.066 0.000 2.581 112 A HA 0.717 3.704 4.320 -2.222 0.000 0.290 112 A C -0.798 176.837 177.584 0.084 0.000 1.119 112 A CA -0.751 51.277 52.037 -0.015 0.000 0.670 112 A CB 0.536 19.499 19.000 -0.061 0.000 1.280 112 A HN 0.923 nan 8.150 nan 0.000 0.425 113 Y N -1.591 118.694 120.300 -0.026 0.000 3.078 113 Y HA -0.175 3.038 4.550 -2.228 0.000 0.202 113 Y C 0.269 176.120 175.900 -0.082 0.000 1.322 113 Y CA 0.654 58.718 58.100 -0.061 0.000 1.118 113 Y CB -1.830 36.740 38.460 0.184 0.000 1.343 113 Y HN 0.460 nan 8.280 nan 0.000 0.499 114 V N 1.552 121.408 119.914 -0.096 0.000 2.356 114 V HA 0.142 2.928 4.120 -2.222 0.000 0.258 114 V C 0.227 176.243 176.094 -0.130 0.000 1.065 114 V CA -0.327 61.960 62.300 -0.022 0.000 0.935 114 V CB -0.403 31.410 31.823 -0.017 0.000 1.061 114 V HN 0.208 nan 8.190 nan 0.000 0.484 115 Y N 2.713 123.062 120.300 0.082 0.000 2.457 115 Y HA 0.436 3.649 4.550 -2.228 0.000 0.333 115 Y C 0.904 176.835 175.900 0.051 0.000 1.119 115 Y CA -1.188 56.950 58.100 0.063 0.000 1.143 115 Y CB 1.090 39.587 38.460 0.062 0.000 1.230 115 Y HN 0.372 nan 8.280 nan 0.000 0.469 116 K N 1.197 121.720 120.400 0.203 0.000 2.472 116 K HA 0.142 3.129 4.320 -2.222 0.000 0.280 116 K C 0.889 177.559 176.600 0.115 0.000 1.028 116 K CA 1.153 57.514 56.287 0.124 0.000 1.045 116 K CB 0.056 32.613 32.500 0.095 0.000 0.902 116 K HN 1.062 nan 8.250 nan 0.000 0.478 117 G N 3.054 111.909 108.800 0.092 0.000 2.217 117 G HA2 -0.240 2.387 3.960 -2.222 0.000 0.246 117 G HA3 -0.240 2.387 3.960 -2.222 0.000 0.246 117 G C 0.386 175.340 174.900 0.089 0.000 0.990 117 G CA -0.067 45.079 45.100 0.078 0.000 0.627 117 G HN 0.598 nan 8.290 nan 0.000 0.522 118 N N 1.239 120.008 118.700 0.116 0.000 2.553 118 N HA 0.261 3.667 4.740 -2.222 0.000 0.298 118 N C 0.249 175.855 175.510 0.159 0.000 1.596 118 N CA 0.219 53.342 53.050 0.122 0.000 0.910 118 N CB 0.214 38.762 38.487 0.102 0.000 1.336 118 N HN 0.608 nan 8.380 nan 0.000 0.497 119 N N -1.576 117.214 118.700 0.149 0.000 2.517 119 N HA 0.097 3.504 4.740 -2.222 0.000 0.285 119 N C 0.413 175.995 175.510 0.119 0.000 1.528 119 N CA -0.260 52.885 53.050 0.159 0.000 0.892 119 N CB -0.229 38.330 38.487 0.120 0.000 1.356 119 N HN -0.236 nan 8.380 nan 0.000 0.495 120 T N -0.211 114.394 114.554 0.086 0.000 2.746 120 T HA -0.108 2.909 4.350 -2.222 0.000 0.267 120 T C 0.670 175.292 174.700 -0.130 0.000 1.039 120 T CA 1.305 63.357 62.100 -0.080 0.000 1.142 120 T CB -0.227 68.506 68.868 -0.226 0.000 0.866 120 T HN 0.433 nan 8.240 nan 0.000 0.444 121 H N 0.638 119.710 119.070 0.003 0.000 2.538 121 H HA 0.286 4.709 4.556 -0.221 0.000 0.286 121 H C 1.898 177.240 175.328 0.024 0.000 1.035 121 H CA -0.091 55.901 56.048 -0.092 0.000 1.169 121 H CB -0.103 29.420 29.762 -0.399 0.000 1.417 121 H HN 0.573 nan 8.280 nan 0.000 0.567 122 E N 1.327 121.624 120.200 0.163 0.000 2.049 122 E HA -0.222 2.795 4.350 -2.222 0.000 0.198 122 E C 1.453 178.102 176.600 0.081 0.000 1.007 122 E CA 1.275 57.750 56.400 0.125 0.000 0.809 122 E CB 0.278 30.036 29.700 0.097 0.000 0.749 122 E HN 0.500 nan 8.360 nan 0.000 0.450 123 Q N -0.007 119.831 119.800 0.063 0.000 2.096 123 Q HA -0.204 2.803 4.340 -2.222 0.000 0.204 123 Q C 2.404 178.422 176.000 0.030 0.000 0.982 123 Q CA 1.406 57.231 55.803 0.038 0.000 0.850 123 Q CB -0.210 28.547 28.738 0.032 0.000 0.901 123 Q HN 0.297 nan 8.270 nan 0.000 0.422 124 L N 0.737 121.985 121.223 0.041 0.000 2.012 124 L HA -0.194 2.812 4.340 -2.222 0.000 0.210 124 L C 1.980 178.855 176.870 0.008 0.000 1.073 124 L CA 1.685 56.533 54.840 0.013 0.000 0.748 124 L CB -0.449 41.605 42.059 -0.008 0.000 0.891 124 L HN 0.197 nan 8.230 nan 0.000 0.431 125 L N -1.243 120.000 121.223 0.033 0.000 2.093 125 L HA -0.142 2.865 4.340 -2.222 0.000 0.208 125 L C 2.741 179.625 176.870 0.023 0.000 1.085 125 L CA 0.687 55.549 54.840 0.037 0.000 0.755 125 L CB -0.722 41.384 42.059 0.079 0.000 0.904 125 L HN 0.215 nan 8.230 nan 0.000 0.435 126 R N 0.728 121.239 120.500 0.019 0.000 2.096 126 R HA -0.180 2.826 4.340 -2.222 0.000 0.235 126 R C 2.206 178.486 176.300 -0.033 0.000 1.127 126 R CA 1.292 57.388 56.100 -0.006 0.000 0.968 126 R CB -0.380 29.917 30.300 -0.005 0.000 0.861 126 R HN 0.262 nan 8.270 nan 0.000 0.440 127 K N 0.727 121.113 120.400 -0.023 0.000 2.026 127 K HA -0.063 2.924 4.320 -2.222 0.000 0.208 127 K C 1.917 178.492 176.600 -0.043 0.000 1.048 127 K CA 1.718 57.985 56.287 -0.034 0.000 0.929 127 K CB -0.349 32.138 32.500 -0.021 0.000 0.713 127 K HN 0.091 nan 8.250 nan 0.000 0.439 128 A N 0.724 123.527 122.820 -0.028 0.000 1.933 128 A HA -0.207 2.780 4.320 -2.222 0.000 0.218 128 A C 2.161 179.722 177.584 -0.039 0.000 1.175 128 A CA 1.895 53.916 52.037 -0.026 0.000 0.628 128 A CB -0.646 18.349 19.000 -0.009 0.000 0.814 128 A HN 0.625 nan 8.150 nan 0.000 0.444 129 E N -0.131 120.043 120.200 -0.044 0.000 2.047 129 E HA -0.103 2.914 4.350 -2.222 0.000 0.191 129 E C 2.158 178.618 176.600 -0.235 0.000 0.987 129 E CA 0.949 57.302 56.400 -0.079 0.000 0.799 129 E CB -0.265 29.408 29.700 -0.044 0.000 0.752 129 E HN 0.518 nan 8.360 nan 0.000 0.449 130 A N 0.791 123.492 122.820 -0.199 0.000 1.978 130 A HA -0.258 2.728 4.320 -2.222 0.000 0.220 130 A C 2.042 179.504 177.584 -0.203 0.000 1.170 130 A CA 1.673 53.574 52.037 -0.228 0.000 0.636 130 A CB -0.474 18.437 19.000 -0.149 0.000 0.810 130 A HN 0.357 nan 8.150 nan 0.000 0.448 131 Q N -0.912 118.805 119.800 -0.139 0.000 2.049 131 Q HA -0.018 2.989 4.340 -2.222 0.000 0.198 131 Q C 2.476 178.412 176.000 -0.107 0.000 0.971 131 Q CA 1.220 56.963 55.803 -0.101 0.000 0.833 131 Q CB -0.339 28.364 28.738 -0.059 0.000 0.896 131 Q HN 0.671 nan 8.270 nan 0.000 0.434 132 A N 1.393 124.149 122.820 -0.106 0.000 1.933 132 A HA -0.209 2.777 4.320 -2.222 0.000 0.218 132 A C 1.984 179.481 177.584 -0.145 0.000 1.175 132 A CA 1.511 53.521 52.037 -0.045 0.000 0.628 132 A CB -0.350 18.696 19.000 0.076 0.000 0.814 132 A HN 0.180 nan 8.150 nan 0.000 0.444 133 K N -0.047 120.052 120.400 -0.501 0.000 2.057 133 K HA -0.121 2.865 4.320 -2.222 0.000 0.206 133 K C 1.869 178.291 176.600 -0.297 0.000 1.050 133 K CA 1.564 57.397 56.287 -0.758 0.000 0.935 133 K CB -0.112 31.784 32.500 -1.007 0.000 0.715 133 K HN 0.454 nan 8.250 nan 0.000 0.439 134 K N 0.196 120.469 120.400 -0.212 0.000 2.228 134 K HA -0.079 2.908 4.320 -2.222 0.000 0.202 134 K C 1.471 178.034 176.600 -0.062 0.000 1.051 134 K CA 1.022 57.238 56.287 -0.118 0.000 0.960 134 K CB 0.157 32.596 32.500 -0.103 0.000 0.743 134 K HN 0.252 nan 8.250 nan 0.000 0.458 135 E N 0.831 121.002 120.200 -0.049 0.000 2.489 135 E HA -0.011 3.006 4.350 -2.222 0.000 0.193 135 E C -0.389 176.223 176.600 0.020 0.000 1.057 135 E CA -0.025 56.368 56.400 -0.011 0.000 0.866 135 E CB 0.312 30.008 29.700 -0.007 0.000 0.916 135 E HN 0.010 nan 8.360 nan 0.000 0.500 136 K N 0.451 120.875 120.400 0.041 0.000 3.096 136 K HA -0.197 2.790 4.320 -2.222 0.000 0.266 136 K C -0.575 176.083 176.600 0.098 0.000 1.043 136 K CA 0.611 56.958 56.287 0.099 0.000 0.758 136 K CB -2.245 30.294 32.500 0.066 0.000 1.260 136 K HN 0.287 nan 8.250 nan 0.000 0.481 137 L N 1.148 122.442 121.223 0.120 0.000 2.360 137 L HA 0.096 3.102 4.340 -2.222 0.000 0.276 137 L C 1.766 178.597 176.870 -0.065 0.000 1.121 137 L CA -0.059 54.809 54.840 0.046 0.000 0.845 137 L CB 0.389 42.474 42.059 0.043 0.000 1.143 137 L HN 0.337 nan 8.230 nan 0.000 0.452 138 N N 2.427 121.014 118.700 -0.188 0.000 1.742 138 N HA -0.379 3.028 4.740 -2.222 0.000 0.145 138 N C 1.294 176.268 175.510 -0.892 0.000 0.356 138 N CA 2.614 55.313 53.050 -0.585 0.000 1.291 138 N CB -0.642 37.408 38.487 -0.728 0.000 1.350 138 N HN 0.592 nan 8.380 nan 0.000 0.415 139 I N 0.026 119.943 120.570 -1.088 0.000 2.423 139 I HA -0.215 2.621 4.170 -2.222 0.000 0.254 139 I C 1.577 177.264 176.117 -0.718 0.000 1.151 139 I CA 1.476 62.196 61.300 -0.968 0.000 1.421 139 I CB -0.375 36.983 38.000 -1.070 0.000 1.079 139 I HN 0.402 nan 8.210 nan 0.000 0.431 140 W N 0.403 121.595 121.300 -0.179 0.000 3.353 140 W HA 0.173 3.495 4.660 -2.229 0.000 0.304 140 W C 1.436 177.920 176.519 -0.057 0.000 1.273 140 W CA -0.481 56.807 57.345 -0.095 0.000 1.773 140 W CB -0.396 29.010 29.460 -0.089 0.000 1.095 140 W HN -0.159 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.740 115.700 0.067 0.000 2.498 141 S HA 0.000 3.137 4.470 -2.222 0.000 0.327 141 S CA 0.000 58.247 58.200 0.078 0.000 1.107 141 S CB 0.000 63.249 63.200 0.082 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517