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 3kxy_1_J DATA FIRST_RESID 2 DATA SEQUENCE DLTSKVNRLL AEFAGRIGLP SLSLDEEGMA SLLFDEQVGV TLLLLAERER DATA SEQUENCE LLLEADVVGI DVLGEGIFRQ LASFNRHWHR FDLHFGFDEL TGKVQLYAQI DATA SEQUENCE LAAQLTLECF EATLANLLDH AEFWQRLLP 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 0.000 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 L N -0.084 121.140 121.223 0.002 0.000 2.179 3 L HA 0.171 4.511 4.340 0.000 0.000 0.208 3 L C 1.857 178.726 176.870 -0.001 0.000 1.096 3 L CA 2.204 57.045 54.840 0.001 0.000 0.779 3 L CB -0.918 41.144 42.059 0.005 0.000 0.922 3 L HN 0.630 nan 8.230 nan 0.000 0.443 4 T N -0.946 113.608 114.554 0.001 0.000 2.962 4 T HA -0.109 4.241 4.350 0.000 0.000 0.270 4 T C 1.949 176.646 174.700 -0.005 0.000 1.088 4 T CA 1.306 63.406 62.100 -0.000 0.000 1.127 4 T CB -0.312 68.558 68.868 0.003 0.000 0.883 4 T HN 0.652 nan 8.240 nan 0.000 0.493 5 S N 1.110 116.807 115.700 -0.005 0.000 2.421 5 S HA 0.073 4.543 4.470 0.000 0.000 0.224 5 S C 1.893 176.484 174.600 -0.014 0.000 1.035 5 S CA 0.086 58.282 58.200 -0.008 0.000 0.953 5 S CB -0.093 63.104 63.200 -0.005 0.000 0.810 5 S HN 0.156 nan 8.310 nan 0.000 0.497 6 K N 1.369 121.760 120.400 -0.014 0.000 2.280 6 K HA 0.149 4.469 4.320 0.000 0.000 0.202 6 K C 2.073 178.650 176.600 -0.039 0.000 1.047 6 K CA 0.939 57.214 56.287 -0.021 0.000 0.942 6 K CB -0.990 31.502 32.500 -0.014 0.000 0.739 6 K HN 0.412 nan 8.250 nan 0.000 0.457 7 V N 1.312 121.202 119.914 -0.040 0.000 2.725 7 V HA -0.085 4.036 4.120 0.000 0.000 0.247 7 V C 1.535 177.586 176.094 -0.071 0.000 1.058 7 V CA 1.047 63.306 62.300 -0.068 0.000 1.080 7 V CB -0.154 31.642 31.823 -0.045 0.000 0.713 7 V HN 0.186 nan 8.190 nan 0.000 0.465 8 N N 1.593 120.270 118.700 -0.038 0.000 2.120 8 N HA -0.191 4.549 4.740 0.000 0.000 0.188 8 N C 1.901 177.395 175.510 -0.027 0.000 1.024 8 N CA 2.179 55.214 53.050 -0.025 0.000 0.852 8 N CB -0.471 38.009 38.487 -0.011 0.000 1.003 8 N HN 0.731 nan 8.380 nan 0.000 0.424 9 R N 0.542 121.025 120.500 -0.028 0.000 2.081 9 R HA 0.009 4.349 4.340 0.000 0.000 0.235 9 R C 2.081 178.358 176.300 -0.037 0.000 1.131 9 R CA 0.776 56.862 56.100 -0.023 0.000 0.960 9 R CB -0.796 29.492 30.300 -0.019 0.000 0.856 9 R HN 0.079 nan 8.270 nan 0.000 0.436 10 L N 1.440 122.618 121.223 -0.076 0.000 2.012 10 L HA -0.101 4.239 4.340 0.000 0.000 0.210 10 L C 2.213 178.995 176.870 -0.147 0.000 1.073 10 L CA 1.785 56.542 54.840 -0.138 0.000 0.748 10 L CB -0.726 41.194 42.059 -0.232 0.000 0.891 10 L HN 0.369 nan 8.230 nan 0.000 0.431 11 L N -0.713 120.430 121.223 -0.133 0.000 2.056 11 L HA -0.165 4.176 4.340 0.000 0.000 0.207 11 L C 2.778 179.694 176.870 0.076 0.000 1.078 11 L CA 1.079 55.894 54.840 -0.042 0.000 0.749 11 L CB -0.741 41.302 42.059 -0.026 0.000 0.901 11 L HN 0.277 nan 8.230 nan 0.000 0.433 12 A N 0.216 123.054 122.820 0.030 0.000 1.883 12 A HA -0.230 4.091 4.320 0.000 0.000 0.217 12 A C 2.150 179.757 177.584 0.038 0.000 1.186 12 A CA 1.763 53.819 52.037 0.032 0.000 0.624 12 A CB -0.470 18.537 19.000 0.011 0.000 0.822 12 A HN 0.470 nan 8.150 nan 0.000 0.444 13 E N -1.417 118.807 120.200 0.039 0.000 2.077 13 E HA -0.184 4.166 4.350 0.000 0.000 0.193 13 E C 1.812 178.458 176.600 0.078 0.000 0.989 13 E CA 1.280 57.705 56.400 0.042 0.000 0.800 13 E CB -0.323 29.398 29.700 0.036 0.000 0.746 13 E HN 0.712 nan 8.360 nan 0.000 0.452 14 F N 1.913 121.846 119.950 -0.028 0.000 2.171 14 F HA -0.156 4.372 4.527 0.000 0.000 0.300 14 F C 2.240 178.063 175.800 0.038 0.000 1.090 14 F CA 1.317 59.328 58.000 0.017 0.000 1.293 14 F CB -0.242 38.761 39.000 0.006 0.000 1.013 14 F HN -0.071 nan 8.300 nan 0.000 0.486 15 A N 0.350 123.150 122.820 -0.034 0.000 1.902 15 A HA -0.024 4.296 4.320 0.000 0.000 0.217 15 A C 2.499 179.992 177.584 -0.153 0.000 1.181 15 A CA 1.598 53.560 52.037 -0.126 0.000 0.623 15 A CB -1.788 17.213 19.000 0.001 0.000 0.818 15 A HN 0.503 nan 8.150 nan 0.000 0.443 16 G N -0.518 108.229 108.800 -0.088 0.000 2.408 16 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 16 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 16 G C 1.767 176.610 174.900 -0.094 0.000 1.150 16 G CA 0.817 45.874 45.100 -0.071 0.000 0.776 16 G HN 0.582 nan 8.290 nan 0.000 0.542 17 R N -0.319 120.110 120.500 -0.118 0.000 2.066 17 R HA 0.080 4.420 4.340 0.000 0.000 0.232 17 R C 2.403 178.604 176.300 -0.165 0.000 1.131 17 R CA 0.813 56.847 56.100 -0.110 0.000 0.955 17 R CB -0.389 29.869 30.300 -0.071 0.000 0.851 17 R HN 0.221 nan 8.270 nan 0.000 0.432 18 I N -0.552 119.826 120.570 -0.320 0.000 2.252 18 I HA -0.112 4.058 4.170 0.000 0.000 0.245 18 I C 1.620 177.627 176.117 -0.184 0.000 1.102 18 I CA 2.028 63.142 61.300 -0.310 0.000 1.385 18 I CB -0.614 37.054 38.000 -0.553 0.000 1.064 18 I HN 0.584 nan 8.210 nan 0.000 0.414 19 G N -0.364 108.336 108.800 -0.167 0.000 2.260 19 G HA2 -0.152 3.809 3.960 0.000 0.000 0.179 19 G HA3 -0.152 3.809 3.960 0.000 0.000 0.179 19 G C 0.430 175.271 174.900 -0.098 0.000 1.002 19 G CA -0.368 44.668 45.100 -0.107 0.000 0.677 19 G HN 0.198 nan 8.290 nan 0.000 0.486 20 L N 1.996 123.145 121.223 -0.123 0.000 2.525 20 L HA 0.136 4.476 4.340 0.000 0.000 0.278 20 L C 0.134 176.968 176.870 -0.058 0.000 1.218 20 L CA -0.724 54.064 54.840 -0.087 0.000 0.878 20 L CB 0.532 42.541 42.059 -0.083 0.000 1.127 20 L HN 0.058 nan 8.230 nan 0.000 0.492 21 P HA -0.089 nan 4.420 nan 0.000 0.215 21 P C -0.057 177.232 177.300 -0.019 0.000 1.157 21 P CA 0.930 64.014 63.100 -0.027 0.000 0.868 21 P CB 0.371 32.058 31.700 -0.021 0.000 0.788 22 S N -1.284 114.409 115.700 -0.011 0.000 2.543 22 S HA 0.517 4.987 4.470 0.000 0.000 0.274 22 S C -1.570 173.041 174.600 0.019 0.000 1.149 22 S CA -0.523 57.678 58.200 0.003 0.000 0.866 22 S CB 1.661 64.863 63.200 0.003 0.000 1.111 22 S HN 0.016 nan 8.310 nan 0.000 0.457 23 L N 2.142 123.388 121.223 0.038 0.000 2.439 23 L HA 0.893 5.233 4.340 0.000 0.000 0.270 23 L C -0.700 176.201 176.870 0.053 0.000 0.972 23 L CA 0.214 55.093 54.840 0.066 0.000 0.836 23 L CB 1.660 43.798 42.059 0.132 0.000 1.255 23 L HN 0.749 nan 8.230 nan 0.000 0.404 24 S N 3.955 119.681 115.700 0.045 0.000 2.579 24 S HA 0.734 5.204 4.470 0.000 0.000 0.272 24 S C -1.173 173.447 174.600 0.032 0.000 1.141 24 S CA -0.683 57.535 58.200 0.030 0.000 0.843 24 S CB 1.055 64.267 63.200 0.021 0.000 1.122 24 S HN 0.604 nan 8.310 nan 0.000 0.468 25 L N 3.414 124.652 121.223 0.025 0.000 2.417 25 L HA 0.332 4.672 4.340 0.000 0.000 0.268 25 L C 0.665 177.549 176.870 0.023 0.000 1.158 25 L CA -0.654 54.202 54.840 0.027 0.000 0.819 25 L CB 0.424 42.496 42.059 0.021 0.000 1.112 25 L HN 0.767 nan 8.230 nan 0.000 0.458 26 D N 2.048 122.464 120.400 0.026 0.000 2.414 26 D HA -0.056 4.584 4.640 0.000 0.000 0.259 26 D C 0.927 177.237 176.300 0.018 0.000 1.269 26 D CA -0.374 53.638 54.000 0.021 0.000 1.028 26 D CB 0.467 41.281 40.800 0.023 0.000 1.093 26 D HN 0.618 nan 8.370 nan 0.000 0.545 27 E N 0.232 120.442 120.200 0.015 0.000 2.160 27 E HA -0.266 4.084 4.350 0.000 0.000 0.195 27 E C 1.076 177.685 176.600 0.014 0.000 0.991 27 E CA 1.328 57.736 56.400 0.013 0.000 0.810 27 E CB -0.553 29.154 29.700 0.011 0.000 0.742 27 E HN 0.727 nan 8.360 nan 0.000 0.466 28 E N 0.298 120.508 120.200 0.016 0.000 2.489 28 E HA 0.170 4.520 4.350 0.000 0.000 0.193 28 E C 0.393 177.005 176.600 0.020 0.000 1.057 28 E CA 0.318 56.728 56.400 0.017 0.000 0.866 28 E CB 0.182 29.892 29.700 0.018 0.000 0.916 28 E HN 0.480 nan 8.360 nan 0.000 0.500 29 G N 2.434 111.246 108.800 0.021 0.000 2.255 29 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 29 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 29 G C -0.049 174.869 174.900 0.031 0.000 1.083 29 G CA 0.510 45.624 45.100 0.024 0.000 0.826 29 G HN 0.237 nan 8.290 nan 0.000 0.493 30 M N -1.980 117.641 119.600 0.034 0.000 2.465 30 M HA 0.848 5.328 4.480 0.000 0.000 0.284 30 M C -0.530 175.798 176.300 0.047 0.000 1.212 30 M CA -0.619 54.707 55.300 0.044 0.000 0.910 30 M CB 1.964 34.590 32.600 0.043 0.000 1.725 30 M HN 1.328 nan 8.290 nan 0.000 0.477 31 A N 1.233 124.089 122.820 0.060 0.000 2.423 31 A HA 0.922 5.242 4.320 0.000 0.000 0.304 31 A C -1.154 176.476 177.584 0.076 0.000 1.104 31 A CA -0.761 51.316 52.037 0.066 0.000 0.757 31 A CB 2.154 21.201 19.000 0.078 0.000 1.313 31 A HN 0.862 nan 8.150 nan 0.000 0.423 32 S N 0.289 116.032 115.700 0.072 0.000 2.532 32 S HA 0.767 5.238 4.470 0.000 0.000 0.299 32 S C -1.050 173.600 174.600 0.083 0.000 1.105 32 S CA -0.478 57.768 58.200 0.076 0.000 1.018 32 S CB 0.280 63.512 63.200 0.053 0.000 1.021 32 S HN 0.597 nan 8.310 nan 0.000 0.483 33 L N 3.689 124.982 121.223 0.117 0.000 2.333 33 L HA 0.710 5.051 4.340 0.000 0.000 0.263 33 L C -1.253 175.676 176.870 0.099 0.000 1.014 33 L CA -1.143 53.754 54.840 0.096 0.000 0.820 33 L CB 1.880 44.056 42.059 0.196 0.000 1.352 33 L HN 0.409 nan 8.230 nan 0.000 0.421 34 L N 1.974 123.177 121.223 -0.033 0.000 2.404 34 L HA 0.515 4.855 4.340 0.000 0.000 0.272 34 L C -1.372 175.442 176.870 -0.094 0.000 0.980 34 L CA -0.076 54.777 54.840 0.022 0.000 0.836 34 L CB 1.447 43.507 42.059 0.002 0.000 1.238 34 L HN 0.356 nan 8.230 nan 0.000 0.408 35 F N 4.028 124.003 119.950 0.041 0.000 2.415 35 F HA 0.328 4.855 4.527 0.000 0.000 0.348 35 F C 0.894 176.711 175.800 0.028 0.000 1.119 35 F CA -0.323 57.701 58.000 0.041 0.000 1.069 35 F CB 1.091 40.120 39.000 0.048 0.000 1.124 35 F HN 0.538 nan 8.300 nan 0.000 0.472 36 D N 1.518 122.005 120.400 0.145 0.000 2.983 36 D HA -0.226 4.414 4.640 0.000 0.000 0.225 36 D C 0.148 176.487 176.300 0.064 0.000 1.174 36 D CA 1.159 55.216 54.000 0.095 0.000 0.831 36 D CB -0.970 39.896 40.800 0.110 0.000 1.104 36 D HN 0.647 nan 8.370 nan 0.000 0.421 37 E N -1.516 118.714 120.200 0.050 0.000 2.440 37 E HA -0.303 4.047 4.350 0.000 0.000 0.246 37 E C 1.013 177.640 176.600 0.045 0.000 1.165 37 E CA 1.627 58.048 56.400 0.035 0.000 0.726 37 E CB -1.219 28.492 29.700 0.019 0.000 1.271 37 E HN 0.811 nan 8.360 nan 0.000 0.397 38 Q N -1.352 118.488 119.800 0.067 0.000 2.497 38 Q HA 0.093 4.433 4.340 0.000 0.000 0.201 38 Q C -0.078 175.964 176.000 0.070 0.000 0.724 38 Q CA 0.282 56.121 55.803 0.059 0.000 0.923 38 Q CB 0.963 29.734 28.738 0.054 0.000 1.302 38 Q HN 0.074 nan 8.270 nan 0.000 0.484 39 V N 2.112 122.087 119.914 0.102 0.000 2.364 39 V HA 0.560 4.680 4.120 0.000 0.000 0.272 39 V C 0.166 176.344 176.094 0.139 0.000 1.036 39 V CA -0.177 62.182 62.300 0.099 0.000 0.880 39 V CB 0.890 32.761 31.823 0.080 0.000 0.991 39 V HN 0.356 nan 8.190 nan 0.000 0.460 40 G N 4.345 113.199 108.800 0.091 0.000 2.356 40 G HA2 0.526 4.486 3.960 0.000 0.000 0.312 40 G HA3 0.526 4.486 3.960 0.000 0.000 0.312 40 G C -0.650 174.298 174.900 0.081 0.000 1.096 40 G CA -0.252 44.906 45.100 0.097 0.000 0.950 40 G HN 0.521 nan 8.290 nan 0.000 0.428 41 V N 2.390 122.388 119.914 0.140 0.000 2.472 41 V HA 0.534 4.654 4.120 0.000 0.000 0.290 41 V C 0.230 176.381 176.094 0.094 0.000 1.037 41 V CA -0.425 61.932 62.300 0.094 0.000 0.908 41 V CB 1.852 33.743 31.823 0.113 0.000 0.985 41 V HN 0.699 nan 8.190 nan 0.000 0.454 42 T N 6.321 120.906 114.554 0.052 0.000 2.815 42 T HA 0.555 4.905 4.350 0.000 0.000 0.289 42 T C -0.346 174.393 174.700 0.065 0.000 1.000 42 T CA -0.332 61.804 62.100 0.061 0.000 0.958 42 T CB 0.639 69.535 68.868 0.046 0.000 0.944 42 T HN 0.348 nan 8.240 nan 0.000 0.442 43 L N 3.898 125.171 121.223 0.084 0.000 2.326 43 L HA 0.691 5.031 4.340 0.000 0.000 0.278 43 L C -0.542 176.374 176.870 0.078 0.000 1.092 43 L CA -0.950 53.944 54.840 0.091 0.000 0.810 43 L CB 0.864 42.998 42.059 0.125 0.000 1.153 43 L HN 0.366 nan 8.230 nan 0.000 0.439 44 L N 4.145 125.413 121.223 0.076 0.000 2.455 44 L HA 0.593 4.933 4.340 0.000 0.000 0.264 44 L C -1.396 175.509 176.870 0.058 0.000 0.968 44 L CA -0.255 54.622 54.840 0.063 0.000 0.827 44 L CB 2.092 44.188 42.059 0.062 0.000 1.317 44 L HN 0.516 nan 8.230 nan 0.000 0.407 45 L N 5.044 126.295 121.223 0.046 0.000 2.341 45 L HA 0.652 4.992 4.340 0.000 0.000 0.278 45 L C -1.642 175.247 176.870 0.031 0.000 1.005 45 L CA -0.652 54.212 54.840 0.039 0.000 0.818 45 L CB 1.436 43.515 42.059 0.033 0.000 1.259 45 L HN 0.492 nan 8.230 nan 0.000 0.418 46 L N 5.788 127.028 121.223 0.028 0.000 2.324 46 L HA 0.401 4.741 4.340 0.000 0.000 0.274 46 L C 1.056 177.937 176.870 0.018 0.000 1.012 46 L CA -0.110 54.743 54.840 0.021 0.000 0.859 46 L CB 0.485 42.556 42.059 0.020 0.000 1.224 46 L HN 0.869 nan 8.230 nan 0.000 0.429 47 A N 2.931 125.760 122.820 0.015 0.000 1.969 47 A HA -0.146 4.174 4.320 0.000 0.000 0.218 47 A C 1.810 179.400 177.584 0.010 0.000 1.169 47 A CA 1.373 53.418 52.037 0.012 0.000 0.635 47 A CB 0.010 19.017 19.000 0.010 0.000 0.810 47 A HN 0.726 nan 8.150 nan 0.000 0.445 48 E N 0.413 120.618 120.200 0.009 0.000 2.077 48 E HA -0.156 4.194 4.350 0.000 0.000 0.193 48 E C 1.849 178.453 176.600 0.007 0.000 0.989 48 E CA 1.480 57.885 56.400 0.007 0.000 0.800 48 E CB -0.305 29.399 29.700 0.006 0.000 0.746 48 E HN 0.642 nan 8.360 nan 0.000 0.452 49 R N 0.223 120.729 120.500 0.009 0.000 2.290 49 R HA 0.167 4.507 4.340 0.000 0.000 0.197 49 R C -0.255 176.053 176.300 0.012 0.000 0.913 49 R CA 0.188 56.293 56.100 0.009 0.000 1.040 49 R CB 0.079 30.384 30.300 0.009 0.000 0.992 49 R HN 0.116 nan 8.270 nan 0.000 0.500 50 E N 1.673 121.882 120.200 0.014 0.000 2.246 50 E HA -0.185 4.165 4.350 0.000 0.000 0.211 50 E C -0.825 175.788 176.600 0.022 0.000 1.278 50 E CA 0.465 56.876 56.400 0.017 0.000 0.694 50 E CB -0.588 29.120 29.700 0.014 0.000 1.166 50 E HN 0.265 nan 8.360 nan 0.000 0.370 51 R N 0.335 120.850 120.500 0.027 0.000 2.888 51 R HA 0.701 5.041 4.340 0.000 0.000 0.266 51 R C -0.584 175.743 176.300 0.044 0.000 1.020 51 R CA -1.237 54.884 56.100 0.035 0.000 0.963 51 R CB 1.041 31.361 30.300 0.033 0.000 1.197 51 R HN 0.081 nan 8.270 nan 0.000 0.481 52 L N 1.795 123.052 121.223 0.057 0.000 2.388 52 L HA 0.399 4.739 4.340 0.000 0.000 0.267 52 L C -1.086 175.828 176.870 0.073 0.000 0.995 52 L CA -0.355 54.529 54.840 0.073 0.000 0.864 52 L CB 1.091 43.211 42.059 0.102 0.000 1.216 52 L HN 0.488 nan 8.230 nan 0.000 0.430 53 L N 5.357 126.622 121.223 0.071 0.000 2.371 53 L HA 0.401 4.741 4.340 0.000 0.000 0.272 53 L C -0.525 176.389 176.870 0.073 0.000 1.124 53 L CA -0.357 54.530 54.840 0.079 0.000 0.816 53 L CB 0.820 42.932 42.059 0.088 0.000 1.129 53 L HN 0.494 nan 8.230 nan 0.000 0.448 54 L N 3.520 124.779 121.223 0.060 0.000 2.345 54 L HA 0.411 4.751 4.340 0.000 0.000 0.274 54 L C -0.474 176.395 176.870 -0.001 0.000 0.999 54 L CA -0.367 54.478 54.840 0.008 0.000 0.849 54 L CB 1.368 43.386 42.059 -0.068 0.000 1.220 54 L HN 0.617 nan 8.230 nan 0.000 0.422 55 E N 3.122 123.321 120.200 -0.002 0.000 2.081 55 E HA 0.532 4.883 4.350 0.000 0.000 0.276 55 E C -0.425 176.088 176.600 -0.146 0.000 0.950 55 E CA -0.465 55.872 56.400 -0.104 0.000 0.776 55 E CB 2.141 31.844 29.700 0.005 0.000 1.094 55 E HN 0.622 nan 8.360 nan 0.000 0.402 56 A N 4.036 126.715 122.820 -0.236 0.000 2.258 56 A HA 0.291 4.611 4.320 0.000 0.000 0.316 56 A C -0.706 176.778 177.584 -0.166 0.000 1.279 56 A CA -0.879 51.065 52.037 -0.155 0.000 0.876 56 A CB 0.432 19.352 19.000 -0.133 0.000 1.170 56 A HN 0.523 nan 8.150 nan 0.000 0.520 57 D N 2.010 122.356 120.400 -0.091 0.000 2.390 57 D HA 0.318 4.958 4.640 0.000 0.000 0.249 57 D C 1.088 177.372 176.300 -0.026 0.000 1.144 57 D CA -0.004 53.957 54.000 -0.066 0.000 0.880 57 D CB 1.327 42.109 40.800 -0.030 0.000 1.182 57 D HN 0.161 nan 8.370 nan 0.000 0.451 58 V N 1.994 121.902 119.914 -0.009 0.000 2.785 58 V HA 0.188 4.308 4.120 0.000 0.000 0.226 58 V C 0.460 176.580 176.094 0.044 0.000 1.127 58 V CA 0.253 62.578 62.300 0.042 0.000 1.193 58 V CB 0.122 31.995 31.823 0.084 0.000 0.926 58 V HN 0.334 nan 8.190 nan 0.000 0.507 59 V N -0.759 119.182 119.914 0.044 0.000 3.007 59 V HA 0.738 4.858 4.120 0.000 0.000 0.311 59 V C 0.099 176.219 176.094 0.044 0.000 1.120 59 V CA -0.415 61.906 62.300 0.036 0.000 0.980 59 V CB 1.460 33.298 31.823 0.025 0.000 1.033 59 V HN 0.479 nan 8.190 nan 0.000 0.429 60 G N 0.737 109.560 108.800 0.038 0.000 2.442 60 G HA2 0.384 4.344 3.960 0.000 0.000 0.249 60 G HA3 0.384 4.344 3.960 0.000 0.000 0.249 60 G C 0.749 175.695 174.900 0.078 0.000 1.263 60 G CA -0.056 45.076 45.100 0.053 0.000 0.846 60 G HN 0.779 nan 8.290 nan 0.000 0.555 61 I N 1.108 121.764 120.570 0.142 0.000 2.151 61 I HA -0.203 3.967 4.170 0.000 0.000 0.243 61 I C 1.988 178.156 176.117 0.084 0.000 1.080 61 I CA 1.934 63.346 61.300 0.186 0.000 1.339 61 I CB -0.091 38.120 38.000 0.351 0.000 1.039 61 I HN 0.537 nan 8.210 nan 0.000 0.409 62 D N -0.567 119.878 120.400 0.074 0.000 2.310 62 D HA -0.096 4.544 4.640 0.000 0.000 0.212 62 D C 2.075 178.386 176.300 0.019 0.000 0.965 62 D CA 0.970 54.997 54.000 0.045 0.000 0.879 62 D CB 0.107 40.933 40.800 0.044 0.000 0.921 62 D HN 0.323 nan 8.370 nan 0.000 0.510 63 V N 0.512 120.435 119.914 0.015 0.000 2.535 63 V HA -0.039 4.081 4.120 0.000 0.000 0.246 63 V C 1.245 177.327 176.094 -0.020 0.000 1.045 63 V CA 0.216 62.516 62.300 -0.000 0.000 1.058 63 V CB -0.115 31.710 31.823 0.003 0.000 0.689 63 V HN 0.135 nan 8.190 nan 0.000 0.461 64 L N 0.832 122.032 121.223 -0.038 0.000 2.467 64 L HA 0.330 4.670 4.340 0.000 0.000 0.270 64 L C 1.090 177.911 176.870 -0.082 0.000 1.205 64 L CA 1.088 55.879 54.840 -0.082 0.000 0.828 64 L CB -0.314 41.651 42.059 -0.156 0.000 1.101 64 L HN 0.260 nan 8.230 nan 0.000 0.479 65 G N 1.464 110.212 108.800 -0.086 0.000 2.535 65 G HA2 0.205 4.165 3.960 0.000 0.000 0.282 65 G HA3 0.205 4.165 3.960 0.000 0.000 0.282 65 G C -0.022 174.826 174.900 -0.085 0.000 1.350 65 G CA -0.483 44.577 45.100 -0.067 0.000 1.039 65 G HN 0.573 nan 8.290 nan 0.000 0.509 66 E N -0.504 119.663 120.200 -0.055 0.000 2.383 66 E HA 0.343 4.693 4.350 0.000 0.000 0.264 66 E C 1.093 177.658 176.600 -0.058 0.000 1.050 66 E CA 0.937 57.311 56.400 -0.043 0.000 0.896 66 E CB 0.994 30.682 29.700 -0.020 0.000 0.982 66 E HN 1.012 nan 8.360 nan 0.000 0.424 67 G N 2.888 111.665 108.800 -0.038 0.000 2.249 67 G HA2 -0.303 3.657 3.960 0.000 0.000 0.273 67 G HA3 -0.303 3.657 3.960 0.000 0.000 0.273 67 G C 0.767 175.600 174.900 -0.111 0.000 1.036 67 G CA 0.578 45.655 45.100 -0.039 0.000 0.824 67 G HN 0.529 nan 8.290 nan 0.000 0.504 68 I N -0.753 119.682 120.570 -0.225 0.000 2.252 68 I HA 0.099 4.269 4.170 0.000 0.000 0.245 68 I C 2.393 178.271 176.117 -0.399 0.000 1.102 68 I CA 1.476 62.554 61.300 -0.369 0.000 1.385 68 I CB -0.356 37.314 38.000 -0.549 0.000 1.064 68 I HN 0.206 nan 8.210 nan 0.000 0.414 69 F N 0.890 120.733 119.950 -0.179 0.000 2.216 69 F HA -0.132 4.395 4.527 0.000 0.000 0.300 69 F C 2.667 178.363 175.800 -0.174 0.000 1.085 69 F CA 1.686 59.576 58.000 -0.184 0.000 1.326 69 F CB -1.008 37.872 39.000 -0.201 0.000 1.027 69 F HN 0.067 nan 8.300 nan 0.000 0.497 70 R N 1.351 121.853 120.500 0.002 0.000 2.080 70 R HA -0.230 4.110 4.340 0.000 0.000 0.236 70 R C 2.178 178.362 176.300 -0.193 0.000 1.137 70 R CA 2.237 58.294 56.100 -0.070 0.000 0.943 70 R CB -0.509 29.754 30.300 -0.062 0.000 0.846 70 R HN 0.518 nan 8.270 nan 0.000 0.431 71 Q N 0.073 119.701 119.800 -0.287 0.000 2.245 71 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 71 Q C 2.214 177.642 176.000 -0.954 0.000 0.955 71 Q CA 0.893 56.354 55.803 -0.570 0.000 0.870 71 Q CB -0.201 28.265 28.738 -0.453 0.000 0.945 71 Q HN 0.394 nan 8.270 nan 0.000 0.461 72 L N 0.948 121.862 121.223 -0.514 0.000 2.046 72 L HA -0.138 4.202 4.340 0.000 0.000 0.208 72 L C 2.681 179.417 176.870 -0.223 0.000 1.077 72 L CA 1.095 55.702 54.840 -0.388 0.000 0.747 72 L CB -0.603 41.314 42.059 -0.236 0.000 0.896 72 L HN 0.358 nan 8.230 nan 0.000 0.432 73 A N -0.766 121.962 122.820 -0.153 0.000 1.930 73 A HA -0.169 4.151 4.320 0.000 0.000 0.217 73 A C 2.494 180.032 177.584 -0.077 0.000 1.175 73 A CA 1.872 53.881 52.037 -0.047 0.000 0.627 73 A CB -0.489 18.492 19.000 -0.032 0.000 0.815 73 A HN 0.372 nan 8.150 nan 0.000 0.443 74 S N -0.274 115.277 115.700 -0.249 0.000 2.370 74 S HA -0.133 4.337 4.470 0.000 0.000 0.226 74 S C 1.554 176.140 174.600 -0.023 0.000 1.033 74 S CA 1.624 59.700 58.200 -0.207 0.000 1.011 74 S CB -0.552 62.424 63.200 -0.374 0.000 0.852 74 S HN 0.564 nan 8.310 nan 0.000 0.457 75 F N 2.401 122.402 119.950 0.084 0.000 2.171 75 F HA -0.010 4.517 4.527 0.000 0.000 0.300 75 F C 2.155 178.187 175.800 0.388 0.000 1.090 75 F CA 0.315 58.431 58.000 0.193 0.000 1.293 75 F CB -1.175 37.707 39.000 -0.196 0.000 1.013 75 F HN 0.146 nan 8.300 nan 0.000 0.486 76 N N 0.382 119.354 118.700 0.454 0.000 2.364 76 N HA -0.168 4.572 4.740 0.000 0.000 0.183 76 N C 1.960 177.723 175.510 0.420 0.000 1.022 76 N CA 0.670 54.002 53.050 0.470 0.000 0.883 76 N CB -0.471 38.214 38.487 0.330 0.000 0.965 76 N HN 0.329 nan 8.380 nan 0.000 0.438 77 R N -0.038 120.608 120.500 0.244 0.000 2.148 77 R HA -0.070 4.270 4.340 0.000 0.000 0.227 77 R C 0.599 176.822 176.300 -0.128 0.000 1.103 77 R CA 1.424 57.538 56.100 0.024 0.000 0.983 77 R CB 0.044 30.207 30.300 -0.228 0.000 0.874 77 R HN 0.394 nan 8.270 nan 0.000 0.451 78 H N -3.029 116.227 119.070 0.310 0.000 3.241 78 H HA 0.065 4.621 4.556 0.000 0.000 0.260 78 H C 0.933 176.359 175.328 0.164 0.000 1.084 78 H CA -0.215 55.928 56.048 0.157 0.000 1.203 78 H CB 0.108 30.034 29.762 0.273 0.000 1.524 78 H HN 0.188 nan 8.280 nan 0.000 0.521 79 W N 2.532 124.012 121.300 0.299 0.000 2.576 79 W HA -0.080 4.579 4.660 -0.000 0.000 0.270 79 W C 1.485 178.139 176.519 0.225 0.000 1.255 79 W CA 1.245 58.826 57.345 0.393 0.000 1.314 79 W CB 0.129 29.861 29.460 0.454 0.000 1.101 79 W HN 0.451 nan 8.180 nan 0.000 0.595 80 H N -0.378 118.895 119.070 0.339 0.000 2.560 80 H HA -0.057 4.499 4.556 -0.000 0.000 0.283 80 H C 1.887 177.239 175.328 0.039 0.000 1.028 80 H CA 0.714 56.878 56.048 0.193 0.000 1.221 80 H CB -0.584 29.255 29.762 0.128 0.000 1.363 80 H HN 0.192 nan 8.280 nan 0.000 0.594 81 R N 0.387 120.639 120.500 -0.413 0.000 2.119 81 R HA -0.021 4.319 4.340 0.000 0.000 0.222 81 R C 0.673 176.681 176.300 -0.487 0.000 1.088 81 R CA 0.454 56.273 56.100 -0.469 0.000 0.984 81 R CB 0.002 29.919 30.300 -0.639 0.000 0.884 81 R HN 0.179 nan 8.270 nan 0.000 0.447 82 F N 1.570 121.315 119.950 -0.342 0.000 2.693 82 F HA 0.124 4.651 4.527 0.001 0.000 0.303 82 F C -0.061 175.582 175.800 -0.260 0.000 1.143 82 F CA 0.171 57.925 58.000 -0.411 0.000 1.389 82 F CB 0.173 38.647 39.000 -0.876 0.000 1.060 82 F HN 0.071 nan 8.300 nan 0.000 0.535 83 D N -0.252 120.144 120.400 -0.006 0.000 3.076 83 D HA -0.217 4.423 4.640 0.000 0.000 0.218 83 D C -0.437 175.921 176.300 0.096 0.000 1.156 83 D CA 0.862 54.894 54.000 0.053 0.000 0.921 83 D CB -1.605 39.209 40.800 0.023 0.000 1.113 83 D HN 0.252 nan 8.370 nan 0.000 0.418 84 L N -0.748 120.554 121.223 0.132 0.000 2.327 84 L HA 0.815 5.156 4.340 0.000 0.000 0.258 84 L C -0.049 177.058 176.870 0.396 0.000 1.024 84 L CA -1.208 53.728 54.840 0.161 0.000 0.825 84 L CB 2.204 44.315 42.059 0.087 0.000 1.386 84 L HN 0.215 nan 8.230 nan 0.000 0.417 85 H N -1.446 117.745 119.070 0.201 0.000 3.037 85 H HA 0.517 5.073 4.556 0.000 0.000 0.336 85 H C -1.831 173.513 175.328 0.027 0.000 1.323 85 H CA -0.853 55.315 56.048 0.200 0.000 1.159 85 H CB 0.782 30.710 29.762 0.277 0.000 1.882 85 H HN 0.192 nan 8.280 nan 0.000 0.535 86 F N 0.935 121.035 119.950 0.249 0.000 2.396 86 F HA 0.649 5.176 4.527 -0.000 0.000 0.343 86 F C 1.232 177.257 175.800 0.375 0.000 1.104 86 F CA 0.920 59.009 58.000 0.148 0.000 1.161 86 F CB 1.659 40.648 39.000 -0.019 0.000 1.146 86 F HN 0.890 nan 8.300 nan 0.000 0.522 87 G N 1.423 110.609 108.800 0.643 0.000 3.222 87 G HA2 0.665 4.625 3.960 0.000 0.000 0.263 87 G HA3 0.665 4.625 3.960 0.000 0.000 0.263 87 G C -2.242 173.026 174.900 0.613 0.000 1.312 87 G CA -0.631 44.871 45.100 0.671 0.000 0.934 87 G HN 0.429 nan 8.290 nan 0.000 0.577 88 F N 0.614 120.771 119.950 0.346 0.000 2.839 88 F HA 0.363 4.890 4.527 0.000 0.000 0.344 88 F C -1.562 174.364 175.800 0.210 0.000 1.242 88 F CA -0.986 57.178 58.000 0.273 0.000 1.091 88 F CB 2.038 41.234 39.000 0.326 0.000 1.374 88 F HN 0.363 nan 8.300 nan 0.000 0.553 89 D N 4.389 124.569 120.400 -0.367 0.000 2.352 89 D HA 0.091 4.731 4.640 0.000 0.000 0.245 89 D C 1.003 176.966 176.300 -0.561 0.000 1.224 89 D CA 0.419 54.239 54.000 -0.300 0.000 0.879 89 D CB 1.422 42.119 40.800 -0.171 0.000 1.057 89 D HN 0.737 nan 8.370 nan 0.000 0.491 90 E N 2.902 122.965 120.200 -0.228 0.000 2.106 90 E HA -0.151 4.199 4.350 0.000 0.000 0.192 90 E C 1.755 178.322 176.600 -0.054 0.000 0.984 90 E CA 1.116 57.481 56.400 -0.057 0.000 0.806 90 E CB -0.130 29.634 29.700 0.107 0.000 0.750 90 E HN 0.603 nan 8.360 nan 0.000 0.458 91 L N -1.234 119.953 121.223 -0.060 0.000 2.552 91 L HA 0.235 4.575 4.340 0.000 0.000 0.227 91 L C 1.627 178.471 176.870 -0.042 0.000 1.146 91 L CA 1.509 56.331 54.840 -0.029 0.000 0.858 91 L CB -0.752 41.298 42.059 -0.015 0.000 0.969 91 L HN 0.147 nan 8.230 nan 0.000 0.451 92 T N -5.391 109.105 114.554 -0.096 0.000 2.986 92 T HA 0.428 4.778 4.350 0.000 0.000 0.264 92 T C 1.263 175.901 174.700 -0.102 0.000 0.964 92 T CA 0.188 62.240 62.100 -0.080 0.000 0.895 92 T CB 0.016 68.838 68.868 -0.077 0.000 1.163 92 T HN 0.525 nan 8.240 nan 0.000 0.517 93 G N 2.712 111.386 108.800 -0.210 0.000 2.350 93 G HA2 -0.183 3.777 3.960 0.000 0.000 0.298 93 G HA3 -0.183 3.777 3.960 0.000 0.000 0.298 93 G C -0.433 174.384 174.900 -0.139 0.000 1.037 93 G CA -0.175 44.829 45.100 -0.160 0.000 1.074 93 G HN 0.536 nan 8.290 nan 0.000 0.511 94 K N 0.335 120.515 120.400 -0.367 0.000 2.604 94 K HA 0.436 4.756 4.320 0.000 0.000 0.247 94 K C 0.304 176.858 176.600 -0.077 0.000 0.956 94 K CA -0.821 55.392 56.287 -0.125 0.000 0.896 94 K CB 2.105 34.550 32.500 -0.093 0.000 1.131 94 K HN 0.128 nan 8.250 nan 0.000 0.440 95 V N 4.267 124.278 119.914 0.163 0.000 2.599 95 V HA -0.012 4.108 4.120 0.000 0.000 0.300 95 V C 0.465 176.609 176.094 0.084 0.000 1.034 95 V CA 0.367 62.816 62.300 0.248 0.000 1.115 95 V CB 0.199 32.148 31.823 0.210 0.000 0.934 95 V HN 0.742 nan 8.190 nan 0.000 0.485 96 Q N 4.361 124.176 119.800 0.026 0.000 2.418 96 Q HA 0.708 5.049 4.340 0.000 0.000 0.282 96 Q C -1.641 174.059 176.000 -0.500 0.000 1.044 96 Q CA -1.055 54.608 55.803 -0.233 0.000 0.813 96 Q CB 2.156 30.689 28.738 -0.342 0.000 1.428 96 Q HN 0.482 nan 8.270 nan 0.000 0.402 97 L N 1.463 122.339 121.223 -0.578 0.000 2.399 97 L HA 0.558 4.898 4.340 0.000 0.000 0.265 97 L C -1.011 175.370 176.870 -0.816 0.000 1.089 97 L CA -0.807 53.635 54.840 -0.663 0.000 0.802 97 L CB 0.643 42.420 42.059 -0.470 0.000 1.180 97 L HN 0.648 nan 8.230 nan 0.000 0.454 98 Y N 0.228 120.304 120.300 -0.373 0.000 2.545 98 Y HA 0.774 5.324 4.550 0.000 0.000 0.348 98 Y C -0.023 175.727 175.900 -0.250 0.000 1.002 98 Y CA -0.827 57.084 58.100 -0.316 0.000 1.039 98 Y CB 2.157 40.377 38.460 -0.400 0.000 1.271 98 Y HN 0.565 nan 8.280 nan 0.000 0.467 99 A N 1.779 124.621 122.820 0.036 0.000 2.594 99 A HA 0.791 5.111 4.320 0.000 0.000 0.295 99 A C -1.721 175.892 177.584 0.050 0.000 1.071 99 A CA -0.877 51.175 52.037 0.025 0.000 0.685 99 A CB 2.078 21.061 19.000 -0.030 0.000 1.285 99 A HN 0.725 nan 8.150 nan 0.000 0.405 100 Q N 0.430 120.262 119.800 0.053 0.000 2.416 100 Q HA 0.839 5.179 4.340 0.000 0.000 0.281 100 Q C -1.720 174.307 176.000 0.045 0.000 1.067 100 Q CA -0.751 55.085 55.803 0.055 0.000 0.809 100 Q CB 2.099 30.878 28.738 0.069 0.000 1.418 100 Q HN 0.592 nan 8.270 nan 0.000 0.411 101 I N 2.451 123.052 120.570 0.052 0.000 2.468 101 I HA 0.272 4.442 4.170 0.000 0.000 0.285 101 I C -1.040 175.109 176.117 0.053 0.000 1.039 101 I CA -0.998 60.334 61.300 0.055 0.000 1.074 101 I CB 1.619 39.666 38.000 0.078 0.000 1.228 101 I HN 0.517 nan 8.210 nan 0.000 0.436 102 L N 4.152 125.400 121.223 0.042 0.000 2.464 102 L HA 0.310 4.650 4.340 0.000 0.000 0.264 102 L C 1.635 178.525 176.870 0.033 0.000 1.199 102 L CA 0.551 55.412 54.840 0.034 0.000 0.818 102 L CB 0.876 42.950 42.059 0.026 0.000 1.102 102 L HN 0.747 nan 8.230 nan 0.000 0.473 103 A N 2.062 124.898 122.820 0.027 0.000 1.978 103 A HA -0.153 4.167 4.320 0.000 0.000 0.220 103 A C 2.233 179.829 177.584 0.020 0.000 1.170 103 A CA 1.806 53.856 52.037 0.022 0.000 0.636 103 A CB -0.920 18.090 19.000 0.016 0.000 0.810 103 A HN 0.880 nan 8.150 nan 0.000 0.448 104 A N -0.777 122.054 122.820 0.019 0.000 1.933 104 A HA -0.181 4.139 4.320 0.000 0.000 0.218 104 A C 1.994 179.590 177.584 0.020 0.000 1.175 104 A CA 1.601 53.648 52.037 0.017 0.000 0.628 104 A CB -0.389 18.619 19.000 0.015 0.000 0.814 104 A HN 0.657 nan 8.150 nan 0.000 0.444 105 Q N -1.020 118.795 119.800 0.025 0.000 2.319 105 Q HA 0.343 4.683 4.340 0.000 0.000 0.202 105 Q C 0.068 176.092 176.000 0.041 0.000 0.896 105 Q CA -0.412 55.409 55.803 0.030 0.000 0.942 105 Q CB 0.204 28.959 28.738 0.030 0.000 1.083 105 Q HN 0.637 nan 8.270 nan 0.000 0.510 106 L N 1.644 122.891 121.223 0.040 0.000 2.477 106 L HA 0.129 4.469 4.340 0.000 0.000 0.272 106 L C -0.412 176.482 176.870 0.040 0.000 1.157 106 L CA 0.723 55.592 54.840 0.049 0.000 0.889 106 L CB 0.655 42.735 42.059 0.035 0.000 1.158 106 L HN -0.067 nan 8.230 nan 0.000 0.473 107 T N 3.072 117.662 114.554 0.059 0.000 2.893 107 T HA 0.122 4.472 4.350 0.000 0.000 0.337 107 T C 0.233 174.981 174.700 0.080 0.000 1.587 107 T CA -0.674 61.454 62.100 0.047 0.000 1.066 107 T CB 0.951 69.846 68.868 0.045 0.000 1.414 107 T HN 0.515 nan 8.240 nan 0.000 0.488 108 L N 2.767 124.021 121.223 0.052 0.000 2.187 108 L HA 0.131 4.471 4.340 0.000 0.000 0.213 108 L C 2.152 179.117 176.870 0.158 0.000 1.100 108 L CA 2.668 57.562 54.840 0.090 0.000 0.765 108 L CB -0.601 41.497 42.059 0.065 0.000 0.904 108 L HN 0.856 nan 8.230 nan 0.000 0.437 109 E N -0.944 119.322 120.200 0.110 0.000 2.015 109 E HA -0.251 4.099 4.350 0.000 0.000 0.191 109 E C 2.222 178.881 176.600 0.099 0.000 0.991 109 E CA 1.926 58.383 56.400 0.096 0.000 0.802 109 E CB -0.997 28.741 29.700 0.064 0.000 0.759 109 E HN 0.503 nan 8.360 nan 0.000 0.447 110 C N 0.010 119.367 119.300 0.095 0.000 2.491 110 C HA 0.139 4.599 4.460 0.000 0.000 0.277 110 C C 2.260 177.303 174.990 0.088 0.000 1.455 110 C CA 0.250 59.312 59.018 0.074 0.000 1.758 110 C CB -1.963 25.814 27.740 0.061 0.000 1.745 110 C HN 0.572 nan 8.230 nan 0.000 0.558 111 F N 1.466 121.403 119.950 -0.022 0.000 2.220 111 F HA 0.099 4.626 4.527 0.000 0.000 0.290 111 F C 2.261 178.017 175.800 -0.073 0.000 1.080 111 F CA 1.598 59.561 58.000 -0.061 0.000 1.318 111 F CB -0.260 38.688 39.000 -0.087 0.000 1.063 111 F HN 0.177 nan 8.300 nan 0.000 0.498 112 E N 0.174 120.454 120.200 0.132 0.000 2.216 112 E HA -0.058 4.292 4.350 0.000 0.000 0.192 112 E C 2.148 178.739 176.600 -0.017 0.000 0.988 112 E CA 0.694 57.136 56.400 0.070 0.000 0.834 112 E CB -0.201 29.636 29.700 0.228 0.000 0.772 112 E HN 0.470 nan 8.360 nan 0.000 0.479 113 A N 0.757 123.573 122.820 -0.006 0.000 2.016 113 A HA -0.074 4.246 4.320 0.000 0.000 0.217 113 A C 2.212 179.760 177.584 -0.061 0.000 1.162 113 A CA 1.221 53.248 52.037 -0.018 0.000 0.662 113 A CB -0.267 18.737 19.000 0.007 0.000 0.812 113 A HN 0.101 nan 8.150 nan 0.000 0.450 114 T N -0.242 114.242 114.554 -0.117 0.000 2.901 114 T HA -0.011 4.339 4.350 0.000 0.000 0.252 114 T C 1.825 176.392 174.700 -0.221 0.000 1.035 114 T CA 1.127 63.139 62.100 -0.146 0.000 1.142 114 T CB -0.300 68.472 68.868 -0.160 0.000 0.869 114 T HN 0.270 nan 8.240 nan 0.000 0.442 115 L N 1.965 122.961 121.223 -0.379 0.000 2.012 115 L HA 0.022 4.362 4.340 0.000 0.000 0.210 115 L C 2.562 179.254 176.870 -0.298 0.000 1.073 115 L CA 2.020 56.602 54.840 -0.429 0.000 0.748 115 L CB -1.068 40.619 42.059 -0.620 0.000 0.891 115 L HN 0.231 nan 8.230 nan 0.000 0.431 116 A N -0.618 122.081 122.820 -0.201 0.000 1.933 116 A HA -0.252 4.068 4.320 0.000 0.000 0.218 116 A C 2.206 179.724 177.584 -0.109 0.000 1.175 116 A CA 1.784 53.738 52.037 -0.139 0.000 0.628 116 A CB -0.916 18.045 19.000 -0.065 0.000 0.814 116 A HN 0.610 nan 8.150 nan 0.000 0.444 117 N N -0.289 118.366 118.700 -0.075 0.000 2.244 117 N HA -0.101 4.639 4.740 0.000 0.000 0.183 117 N C 1.496 177.053 175.510 0.078 0.000 1.016 117 N CA 1.330 54.383 53.050 0.005 0.000 0.866 117 N CB -0.386 38.121 38.487 0.033 0.000 0.980 117 N HN 0.342 nan 8.380 nan 0.000 0.430 118 L N 0.345 121.554 121.223 -0.024 0.000 2.109 118 L HA 0.128 4.468 4.340 0.000 0.000 0.207 118 L C 1.890 178.744 176.870 -0.026 0.000 1.086 118 L CA 1.232 56.060 54.840 -0.019 0.000 0.760 118 L CB -0.458 41.530 42.059 -0.119 0.000 0.910 118 L HN 0.176 nan 8.230 nan 0.000 0.437 119 L N -0.788 120.363 121.223 -0.119 0.000 2.109 119 L HA -0.142 4.198 4.340 0.000 0.000 0.207 119 L C 2.173 179.015 176.870 -0.047 0.000 1.086 119 L CA 0.860 55.621 54.840 -0.131 0.000 0.760 119 L CB -0.798 41.101 42.059 -0.266 0.000 0.910 119 L HN 0.248 nan 8.230 nan 0.000 0.437 120 D N -0.642 119.718 120.400 -0.066 0.000 2.087 120 D HA -0.199 4.441 4.640 0.000 0.000 0.192 120 D C 2.152 178.405 176.300 -0.078 0.000 0.993 120 D CA 1.416 55.341 54.000 -0.126 0.000 0.828 120 D CB -0.385 40.258 40.800 -0.261 0.000 0.968 120 D HN 0.367 nan 8.370 nan 0.000 0.448 121 H N 0.389 119.502 119.070 0.072 0.000 2.389 121 H HA 0.053 4.609 4.556 0.000 0.000 0.299 121 H C 2.079 177.645 175.328 0.397 0.000 1.081 121 H CA 1.162 57.377 56.048 0.279 0.000 1.345 121 H CB -0.131 29.878 29.762 0.411 0.000 1.393 121 H HN 0.089 nan 8.280 nan 0.000 0.520 122 A N 1.306 124.319 122.820 0.322 0.000 1.851 122 A HA -0.234 4.086 4.320 0.000 0.000 0.216 122 A C 2.347 180.050 177.584 0.200 0.000 1.195 122 A CA 1.956 54.122 52.037 0.216 0.000 0.622 122 A CB -0.621 18.420 19.000 0.068 0.000 0.831 122 A HN 0.495 nan 8.150 nan 0.000 0.444 123 E N -1.460 118.815 120.200 0.126 0.000 2.110 123 E HA -0.200 4.150 4.350 0.000 0.000 0.193 123 E C 1.769 178.415 176.600 0.076 0.000 0.988 123 E CA 1.234 57.683 56.400 0.083 0.000 0.804 123 E CB -0.251 29.479 29.700 0.049 0.000 0.745 123 E HN 0.603 nan 8.360 nan 0.000 0.458 124 F N -0.444 119.465 119.950 -0.068 0.000 2.202 124 F HA -0.153 4.374 4.527 0.000 0.000 0.301 124 F C 1.170 176.816 175.800 -0.256 0.000 1.082 124 F CA 1.392 59.267 58.000 -0.208 0.000 1.313 124 F CB -0.275 38.526 39.000 -0.332 0.000 1.024 124 F HN 0.068 nan 8.300 nan 0.000 0.495 125 W N 0.545 121.770 121.300 -0.124 0.000 3.256 125 W HA 0.115 4.775 4.660 -0.000 0.000 0.269 125 W C 2.032 178.440 176.519 -0.186 0.000 1.310 125 W CA 0.095 57.300 57.345 -0.233 0.000 1.673 125 W CB -0.167 29.287 29.460 -0.010 0.000 1.115 125 W HN 0.056 nan 8.180 nan 0.000 0.686 126 Q N -0.421 119.398 119.800 0.031 0.000 2.398 126 Q HA 0.002 4.342 4.340 0.000 0.000 0.204 126 Q C 1.843 177.807 176.000 -0.061 0.000 0.932 126 Q CA 0.653 56.461 55.803 0.009 0.000 0.916 126 Q CB 0.168 28.919 28.738 0.022 0.000 1.024 126 Q HN 0.265 nan 8.270 nan 0.000 0.504 127 R N 0.466 120.874 120.500 -0.154 0.000 2.046 127 R HA -0.062 4.278 4.340 0.000 0.000 0.223 127 R C 2.271 178.464 176.300 -0.178 0.000 1.179 127 R CA 1.007 57.006 56.100 -0.168 0.000 0.952 127 R CB -0.464 29.707 30.300 -0.214 0.000 0.843 127 R HN 0.169 nan 8.270 nan 0.000 0.439 128 L N -0.376 120.672 121.223 -0.291 0.000 2.141 128 L HA 0.089 4.429 4.340 0.000 0.000 0.209 128 L C 0.393 177.197 176.870 -0.111 0.000 1.094 128 L CA 1.130 55.834 54.840 -0.226 0.000 0.763 128 L CB -0.720 41.129 42.059 -0.350 0.000 0.908 128 L HN -0.062 nan 8.230 nan 0.000 0.437 129 L N 2.302 123.484 121.223 -0.068 0.000 2.500 129 L HA 0.287 4.627 4.340 0.000 0.000 0.272 129 L C -1.660 175.192 176.870 -0.029 0.000 1.149 129 L CA -1.119 53.714 54.840 -0.012 0.000 0.897 129 L CB -0.551 41.526 42.059 0.031 0.000 1.178 129 L HN 0.114 nan 8.230 nan 0.000 0.473 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 130 P CB 0.000 31.683 31.700 -0.028 0.000 0.726