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 3lr2_1_B DATA FIRST_RESID 6 DATA SEQUENCE HTTPWTNPGL AENFMNSFMQ GLSSMPGFTA SQLDDMSTIA QSMVQSIQSL DATA SEQUENCE AAQGRTSPNK LQALNMAFAS SMAEIAASEE GGGSLSTKTS SIASAMSNAF DATA SEQUENCE LQTTGVVNQP FINEITQLVS MFAQAGMND 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 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.246 175.328 -0.137 0.000 0.993 6 H CA 0.000 55.995 56.048 -0.089 0.000 1.023 6 H CB 0.000 29.726 29.762 -0.060 0.000 1.292 7 T N 1.827 116.243 114.554 -0.229 0.000 2.853 7 T HA 0.424 4.773 4.350 -0.000 0.000 0.298 7 T C 0.557 174.948 174.700 -0.516 0.000 0.978 7 T CA 0.923 62.835 62.100 -0.314 0.000 1.152 7 T CB 0.533 69.293 68.868 -0.179 0.000 0.914 7 T HN 0.616 nan 8.240 nan 0.000 0.539 8 T N 0.939 115.077 114.554 -0.693 0.000 2.865 8 T HA 0.495 4.845 4.350 -0.000 0.000 0.294 8 T C -2.507 171.664 174.700 -0.882 0.000 1.119 8 T CA -2.167 59.322 62.100 -1.018 0.000 1.007 8 T CB 1.723 69.452 68.868 -1.898 0.000 1.225 8 T HN 0.050 nan 8.240 nan 0.000 0.515 9 P HA 0.081 nan 4.420 nan 0.000 0.231 9 P C 0.212 177.327 177.300 -0.308 0.000 1.158 9 P CA 0.631 63.362 63.100 -0.615 0.000 0.763 9 P CB -0.284 30.869 31.700 -0.911 0.000 0.805 10 W N -3.580 117.570 121.300 -0.249 0.000 3.102 10 W HA 0.399 5.058 4.660 -0.001 0.000 0.401 10 W C 0.893 177.338 176.519 -0.124 0.000 1.070 10 W CA -0.250 56.991 57.345 -0.172 0.000 1.921 10 W CB -1.583 27.776 29.460 -0.169 0.000 1.118 10 W HN -0.350 nan 8.180 nan 0.000 0.647 11 T N 1.631 116.055 114.554 -0.216 0.000 2.777 11 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 11 T C 0.419 175.087 174.700 -0.054 0.000 1.040 11 T CA 1.732 63.748 62.100 -0.140 0.000 1.141 11 T CB -0.388 68.356 68.868 -0.208 0.000 0.868 11 T HN 0.416 nan 8.240 nan 0.000 0.444 12 N N -1.015 117.652 118.700 -0.054 0.000 2.927 12 N HA 0.306 5.046 4.740 -0.000 0.000 0.248 12 N C -2.974 172.525 175.510 -0.019 0.000 1.443 12 N CA -1.718 51.317 53.050 -0.025 0.000 0.870 12 N CB 0.702 39.171 38.487 -0.030 0.000 1.444 12 N HN -0.295 nan 8.380 nan 0.000 0.519 13 P HA 0.039 nan 4.420 nan 0.000 0.217 13 P C 1.326 178.617 177.300 -0.015 0.000 1.150 13 P CA 1.899 64.995 63.100 -0.007 0.000 0.832 13 P CB -0.141 31.556 31.700 -0.005 0.000 0.787 14 G N 0.023 108.811 108.800 -0.019 0.000 2.418 14 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 14 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 14 G C 1.533 176.419 174.900 -0.023 0.000 1.158 14 G CA 0.468 45.556 45.100 -0.020 0.000 0.771 14 G HN 0.221 nan 8.290 nan 0.000 0.545 15 L N 0.591 121.793 121.223 -0.036 0.000 2.093 15 L HA 0.000 4.340 4.340 -0.000 0.000 0.208 15 L C 3.383 180.237 176.870 -0.026 0.000 1.085 15 L CA 0.844 55.658 54.840 -0.045 0.000 0.755 15 L CB -0.317 41.682 42.059 -0.099 0.000 0.904 15 L HN 0.308 nan 8.230 nan 0.000 0.435 16 A N 0.155 122.957 122.820 -0.029 0.000 1.877 16 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 16 A C 2.152 179.736 177.584 -0.000 0.000 1.186 16 A CA 1.693 53.729 52.037 -0.002 0.000 0.620 16 A CB -0.417 18.589 19.000 0.010 0.000 0.822 16 A HN 0.436 nan 8.150 nan 0.000 0.443 17 E N -0.058 120.127 120.200 -0.025 0.000 2.077 17 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 17 E C 1.820 178.391 176.600 -0.049 0.000 0.989 17 E CA 1.199 57.568 56.400 -0.052 0.000 0.800 17 E CB -0.206 29.471 29.700 -0.039 0.000 0.746 17 E HN 0.531 nan 8.360 nan 0.000 0.452 18 N N 0.436 119.128 118.700 -0.014 0.000 2.166 18 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 18 N C 1.508 177.023 175.510 0.008 0.000 1.019 18 N CA 0.754 53.801 53.050 -0.006 0.000 0.856 18 N CB -0.377 38.114 38.487 0.007 0.000 0.993 18 N HN 0.120 nan 8.380 nan 0.000 0.426 19 F N 1.415 121.286 119.950 -0.131 0.000 2.102 19 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 19 F C 2.204 177.917 175.800 -0.144 0.000 1.105 19 F CA 1.337 59.245 58.000 -0.153 0.000 1.239 19 F CB -0.247 38.624 39.000 -0.216 0.000 0.991 19 F HN -0.056 nan 8.300 nan 0.000 0.474 20 M N 0.040 119.472 119.600 -0.281 0.000 2.086 20 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 20 M C 1.965 178.109 176.300 -0.259 0.000 1.067 20 M CA 1.588 56.522 55.300 -0.610 0.000 1.116 20 M CB -0.698 31.417 32.600 -0.808 0.000 1.348 20 M HN 0.157 nan 8.290 nan 0.000 0.407 21 N N 0.194 118.796 118.700 -0.164 0.000 2.120 21 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 21 N C 1.810 177.277 175.510 -0.072 0.000 1.024 21 N CA 1.423 54.424 53.050 -0.082 0.000 0.852 21 N CB -0.345 38.104 38.487 -0.063 0.000 1.003 21 N HN 0.222 nan 8.380 nan 0.000 0.424 22 S N 0.754 116.394 115.700 -0.100 0.000 2.370 22 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 22 S C 1.693 176.220 174.600 -0.123 0.000 1.033 22 S CA 0.683 58.822 58.200 -0.101 0.000 1.011 22 S CB -0.389 62.755 63.200 -0.093 0.000 0.852 22 S HN 0.399 nan 8.310 nan 0.000 0.457 23 F N 1.958 121.724 119.950 -0.308 0.000 2.095 23 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 23 F C 2.120 177.856 175.800 -0.107 0.000 1.104 23 F CA 1.440 59.295 58.000 -0.242 0.000 1.232 23 F CB -0.258 38.615 39.000 -0.212 0.000 0.987 23 F HN 0.108 nan 8.300 nan 0.000 0.475 24 M N 0.203 119.767 119.600 -0.059 0.000 2.156 24 M HA -0.173 4.307 4.480 -0.000 0.000 0.264 24 M C 2.183 178.358 176.300 -0.208 0.000 1.067 24 M CA 1.498 56.714 55.300 -0.140 0.000 1.131 24 M CB -1.308 31.322 32.600 0.050 0.000 1.368 24 M HN 0.316 nan 8.290 nan 0.000 0.416 25 Q N -0.587 119.127 119.800 -0.143 0.000 2.061 25 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 25 Q C 2.099 178.007 176.000 -0.154 0.000 0.984 25 Q CA 1.724 57.456 55.803 -0.118 0.000 0.846 25 Q CB -0.516 28.174 28.738 -0.080 0.000 0.902 25 Q HN 0.662 nan 8.270 nan 0.000 0.421 26 G N 0.660 109.338 108.800 -0.203 0.000 2.404 26 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 26 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 26 G C 1.349 176.099 174.900 -0.250 0.000 1.174 26 G CA 0.471 45.454 45.100 -0.195 0.000 0.780 26 G HN 0.218 nan 8.290 nan 0.000 0.537 27 L N 1.956 122.909 121.223 -0.450 0.000 2.079 27 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 27 L C 3.042 179.766 176.870 -0.242 0.000 1.081 27 L CA 2.310 56.879 54.840 -0.452 0.000 0.752 27 L CB -0.398 41.174 42.059 -0.812 0.000 0.896 27 L HN 0.350 nan 8.230 nan 0.000 0.433 28 S N -2.232 113.344 115.700 -0.205 0.000 2.555 28 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 28 S C 1.704 176.268 174.600 -0.060 0.000 0.978 28 S CA 0.688 58.820 58.200 -0.113 0.000 0.934 28 S CB -0.702 62.441 63.200 -0.096 0.000 0.766 28 S HN 0.597 nan 8.310 nan 0.000 0.533 29 S N -0.088 115.574 115.700 -0.064 0.000 2.557 29 S HA 0.444 4.914 4.470 -0.000 0.000 0.223 29 S C 0.307 174.899 174.600 -0.013 0.000 0.969 29 S CA -0.680 57.500 58.200 -0.033 0.000 0.927 29 S CB -0.387 62.791 63.200 -0.036 0.000 0.806 29 S HN 0.449 nan 8.310 nan 0.000 0.489 30 M N 2.691 122.289 119.600 -0.004 0.000 2.537 30 M HA 0.521 5.001 4.480 -0.000 0.000 0.324 30 M C -2.499 173.853 176.300 0.086 0.000 1.187 30 M CA -2.281 53.039 55.300 0.034 0.000 0.993 30 M CB 1.578 34.195 32.600 0.028 0.000 1.666 30 M HN -0.002 nan 8.290 nan 0.000 0.461 31 P HA 0.297 nan 4.420 nan 0.000 0.274 31 P C 0.397 177.712 177.300 0.026 0.000 1.246 31 P CA 0.132 63.258 63.100 0.044 0.000 0.795 31 P CB 0.894 32.598 31.700 0.006 0.000 1.006 32 G N -0.836 107.919 108.800 -0.075 0.000 2.218 32 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.216 32 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.216 32 G C -0.375 174.208 174.900 -0.529 0.000 0.994 32 G CA -0.504 44.402 45.100 -0.323 0.000 0.637 32 G HN 0.412 nan 8.290 nan 0.000 0.505 33 F N 1.819 121.765 119.950 -0.006 0.000 2.551 33 F HA 0.647 5.174 4.527 0.000 0.000 0.316 33 F C 0.918 176.715 175.800 -0.004 0.000 1.089 33 F CA -0.136 57.862 58.000 -0.003 0.000 0.915 33 F CB 1.936 40.933 39.000 -0.005 0.000 1.186 33 F HN 0.187 nan 8.300 nan 0.000 0.456 34 T N -0.946 113.715 114.554 0.179 0.000 2.849 34 T HA 0.490 4.840 4.350 -0.000 0.000 0.284 34 T C 1.155 175.914 174.700 0.099 0.000 1.004 34 T CA -0.175 61.986 62.100 0.102 0.000 1.021 34 T CB 1.475 70.385 68.868 0.070 0.000 1.013 34 T HN 0.715 nan 8.240 nan 0.000 0.527 35 A N 1.385 124.241 122.820 0.060 0.000 1.902 35 A HA -0.058 4.261 4.320 -0.000 0.000 0.217 35 A C 2.609 180.216 177.584 0.038 0.000 1.181 35 A CA 2.077 54.139 52.037 0.041 0.000 0.623 35 A CB -1.476 17.540 19.000 0.027 0.000 0.818 35 A HN 1.123 nan 8.150 nan 0.000 0.443 36 S N -0.538 115.187 115.700 0.042 0.000 2.402 36 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 36 S C 1.922 176.549 174.600 0.047 0.000 1.021 36 S CA 1.267 59.489 58.200 0.037 0.000 0.974 36 S CB -0.443 62.776 63.200 0.032 0.000 0.800 36 S HN 0.674 nan 8.310 nan 0.000 0.484 37 Q N 1.137 120.982 119.800 0.076 0.000 2.050 37 Q HA 0.070 4.409 4.340 -0.000 0.000 0.202 37 Q C 2.255 178.276 176.000 0.034 0.000 0.980 37 Q CA 1.603 57.465 55.803 0.098 0.000 0.840 37 Q CB -0.535 28.338 28.738 0.225 0.000 0.898 37 Q HN 0.527 nan 8.270 nan 0.000 0.424 38 L N 0.461 121.695 121.223 0.017 0.000 2.079 38 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 38 L C 2.107 178.966 176.870 -0.018 0.000 1.081 38 L CA 1.245 56.057 54.840 -0.046 0.000 0.752 38 L CB -0.425 41.611 42.059 -0.038 0.000 0.896 38 L HN 0.279 nan 8.230 nan 0.000 0.433 39 D N 0.062 120.465 120.400 0.005 0.000 2.117 39 D HA -0.212 4.427 4.640 -0.000 0.000 0.197 39 D C 1.724 178.034 176.300 0.016 0.000 0.987 39 D CA 1.341 55.347 54.000 0.010 0.000 0.829 39 D CB 0.073 40.882 40.800 0.014 0.000 0.961 39 D HN 0.190 nan 8.370 nan 0.000 0.460 40 D N -0.660 119.751 120.400 0.018 0.000 2.117 40 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 40 D C 2.185 178.499 176.300 0.024 0.000 0.987 40 D CA 0.839 54.852 54.000 0.021 0.000 0.829 40 D CB -0.253 40.562 40.800 0.024 0.000 0.961 40 D HN 0.355 nan 8.370 nan 0.000 0.460 41 M N -0.025 119.582 119.600 0.013 0.000 2.086 41 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 41 M C 2.378 178.726 176.300 0.081 0.000 1.067 41 M CA 1.052 56.369 55.300 0.028 0.000 1.116 41 M CB -0.224 32.366 32.600 -0.017 0.000 1.348 41 M HN -0.102 nan 8.290 nan 0.000 0.407 42 S N -0.379 115.353 115.700 0.054 0.000 2.368 42 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 42 S C 1.849 176.488 174.600 0.064 0.000 1.030 42 S CA 1.971 60.209 58.200 0.063 0.000 0.999 42 S CB -0.318 62.898 63.200 0.026 0.000 0.844 42 S HN 0.470 nan 8.310 nan 0.000 0.459 43 T N 2.901 117.483 114.554 0.048 0.000 2.684 43 T HA -0.056 4.293 4.350 -0.000 0.000 0.267 43 T C 1.731 176.466 174.700 0.059 0.000 1.036 43 T CA 1.493 63.618 62.100 0.042 0.000 1.148 43 T CB -0.289 68.598 68.868 0.031 0.000 0.863 43 T HN 0.322 nan 8.240 nan 0.000 0.436 44 I N 1.713 122.327 120.570 0.075 0.000 2.252 44 I HA -0.061 4.109 4.170 -0.000 0.000 0.245 44 I C 2.941 179.152 176.117 0.157 0.000 1.102 44 I CA 0.941 62.300 61.300 0.098 0.000 1.385 44 I CB -1.825 36.225 38.000 0.085 0.000 1.064 44 I HN 0.174 nan 8.210 nan 0.000 0.414 45 A N 0.651 123.600 122.820 0.214 0.000 1.883 45 A HA -0.270 4.049 4.320 -0.000 0.000 0.217 45 A C 2.291 179.921 177.584 0.078 0.000 1.186 45 A CA 1.848 54.028 52.037 0.239 0.000 0.624 45 A CB -0.814 18.355 19.000 0.283 0.000 0.822 45 A HN 0.526 nan 8.150 nan 0.000 0.444 46 Q N -0.884 118.952 119.800 0.060 0.000 2.096 46 Q HA -0.159 4.180 4.340 -0.000 0.000 0.204 46 Q C 2.468 178.482 176.000 0.024 0.000 0.982 46 Q CA 1.716 57.534 55.803 0.026 0.000 0.850 46 Q CB -0.314 28.439 28.738 0.024 0.000 0.901 46 Q HN 0.654 nan 8.270 nan 0.000 0.422 47 S N -0.253 115.471 115.700 0.040 0.000 2.382 47 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 47 S C 1.869 176.490 174.600 0.034 0.000 1.027 47 S CA 0.957 59.178 58.200 0.035 0.000 0.991 47 S CB 0.029 63.254 63.200 0.042 0.000 0.823 47 S HN 0.242 nan 8.310 nan 0.000 0.469 48 M N 0.742 120.372 119.600 0.049 0.000 2.156 48 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 48 M C 2.232 178.529 176.300 -0.004 0.000 1.067 48 M CA 0.972 56.296 55.300 0.040 0.000 1.131 48 M CB -1.498 31.150 32.600 0.080 0.000 1.368 48 M HN 0.210 nan 8.290 nan 0.000 0.416 49 V N 0.566 120.462 119.914 -0.030 0.000 2.343 49 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 49 V C 2.390 178.473 176.094 -0.018 0.000 1.051 49 V CA 1.719 63.994 62.300 -0.042 0.000 1.036 49 V CB -0.800 30.993 31.823 -0.051 0.000 0.654 49 V HN 0.515 nan 8.190 nan 0.000 0.451 50 Q N 0.268 120.064 119.800 -0.006 0.000 2.084 50 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 50 Q C 2.491 178.492 176.000 0.002 0.000 0.978 50 Q CA 2.121 57.924 55.803 -0.001 0.000 0.844 50 Q CB -0.328 28.413 28.738 0.004 0.000 0.898 50 Q HN 0.830 nan 8.270 nan 0.000 0.426 51 S N 0.399 116.103 115.700 0.007 0.000 2.368 51 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 51 S C 1.937 176.541 174.600 0.007 0.000 1.030 51 S CA 0.959 59.165 58.200 0.010 0.000 0.999 51 S CB -0.482 62.728 63.200 0.018 0.000 0.844 51 S HN 0.301 nan 8.310 nan 0.000 0.459 52 I N 1.940 122.512 120.570 0.003 0.000 2.252 52 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 52 I C 3.021 179.137 176.117 -0.001 0.000 1.102 52 I CA 1.433 62.733 61.300 0.001 0.000 1.385 52 I CB -0.457 37.540 38.000 -0.005 0.000 1.064 52 I HN 0.369 nan 8.210 nan 0.000 0.414 53 Q N 0.079 119.876 119.800 -0.004 0.000 2.096 53 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 53 Q C 2.434 178.433 176.000 -0.001 0.000 0.982 53 Q CA 1.921 57.721 55.803 -0.004 0.000 0.850 53 Q CB -0.169 28.565 28.738 -0.006 0.000 0.901 53 Q HN 0.410 nan 8.270 nan 0.000 0.422 54 S N 0.779 116.479 115.700 0.001 0.000 2.356 54 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 54 S C 1.946 176.548 174.600 0.003 0.000 1.032 54 S CA 0.881 59.082 58.200 0.002 0.000 1.005 54 S CB -0.209 62.993 63.200 0.003 0.000 0.867 54 S HN 0.263 nan 8.310 nan 0.000 0.449 55 L N 1.103 122.329 121.223 0.004 0.000 2.046 55 L HA -0.159 4.180 4.340 -0.000 0.000 0.208 55 L C 2.780 179.652 176.870 0.004 0.000 1.077 55 L CA 1.262 56.105 54.840 0.005 0.000 0.747 55 L CB -0.703 41.360 42.059 0.007 0.000 0.896 55 L HN 0.324 nan 8.230 nan 0.000 0.432 56 A N 0.033 122.855 122.820 0.002 0.000 1.902 56 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 56 A C 2.528 180.112 177.584 0.001 0.000 1.181 56 A CA 1.628 53.665 52.037 0.001 0.000 0.623 56 A CB -0.690 18.310 19.000 -0.001 0.000 0.818 56 A HN 0.403 nan 8.150 nan 0.000 0.443 57 A N -0.819 122.001 122.820 0.000 0.000 2.024 57 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 57 A C 1.958 179.542 177.584 0.001 0.000 1.164 57 A CA 1.614 53.651 52.037 -0.000 0.000 0.643 57 A CB -0.411 18.588 19.000 -0.000 0.000 0.806 57 A HN 0.678 nan 8.150 nan 0.000 0.451 58 Q N -1.705 118.096 119.800 0.002 0.000 2.319 58 Q HA 0.298 4.638 4.340 -0.000 0.000 0.202 58 Q C 0.889 176.890 176.000 0.002 0.000 0.896 58 Q CA 0.229 56.034 55.803 0.002 0.000 0.942 58 Q CB 0.312 29.051 28.738 0.002 0.000 1.083 58 Q HN 0.823 nan 8.270 nan 0.000 0.510 59 G N 1.941 110.743 108.800 0.002 0.000 2.221 59 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.265 59 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.265 59 G C 0.511 175.414 174.900 0.004 0.000 1.041 59 G CA 0.255 45.357 45.100 0.003 0.000 0.807 59 G HN 0.336 nan 8.290 nan 0.000 0.502 60 R N -0.084 120.419 120.500 0.005 0.000 2.432 60 R HA 0.182 4.522 4.340 -0.000 0.000 0.260 60 R C 1.481 177.785 176.300 0.008 0.000 0.935 60 R CA 0.655 56.759 56.100 0.006 0.000 1.080 60 R CB 0.378 30.681 30.300 0.005 0.000 1.155 60 R HN 0.570 nan 8.270 nan 0.000 0.531 61 T N -1.064 113.496 114.554 0.009 0.000 2.874 61 T HA 0.495 4.845 4.350 -0.000 0.000 0.281 61 T C 0.294 175.004 174.700 0.016 0.000 0.994 61 T CA -0.530 61.578 62.100 0.013 0.000 1.015 61 T CB 1.843 70.719 68.868 0.014 0.000 1.028 61 T HN 0.094 nan 8.240 nan 0.000 0.523 62 S N 0.247 115.961 115.700 0.022 0.000 2.588 62 S HA 0.526 4.996 4.470 -0.000 0.000 0.269 62 S C -2.650 171.978 174.600 0.046 0.000 1.157 62 S CA -1.311 56.905 58.200 0.028 0.000 0.824 62 S CB 1.295 64.507 63.200 0.021 0.000 1.126 62 S HN 0.399 nan 8.310 nan 0.000 0.464 63 P HA -0.082 nan 4.420 nan 0.000 0.216 63 P C 1.070 178.417 177.300 0.079 0.000 1.153 63 P CA 1.336 64.508 63.100 0.119 0.000 0.858 63 P CB -0.051 31.731 31.700 0.136 0.000 0.789 64 N N -0.694 118.025 118.700 0.031 0.000 2.142 64 N HA -0.113 4.627 4.740 -0.000 0.000 0.186 64 N C 1.504 176.992 175.510 -0.036 0.000 1.023 64 N CA 1.202 54.239 53.050 -0.020 0.000 0.852 64 N CB -0.409 38.070 38.487 -0.012 0.000 0.998 64 N HN 0.229 nan 8.380 nan 0.000 0.424 65 K N 0.520 120.916 120.400 -0.007 0.000 2.057 65 K HA 0.042 4.362 4.320 -0.000 0.000 0.206 65 K C 2.046 178.643 176.600 -0.005 0.000 1.050 65 K CA 0.646 56.929 56.287 -0.007 0.000 0.935 65 K CB -0.115 32.388 32.500 0.005 0.000 0.715 65 K HN 0.115 nan 8.250 nan 0.000 0.439 66 L N 0.887 122.124 121.223 0.023 0.000 2.141 66 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 66 L C 2.736 179.614 176.870 0.014 0.000 1.094 66 L CA 1.083 55.956 54.840 0.055 0.000 0.763 66 L CB -0.303 41.824 42.059 0.114 0.000 0.908 66 L HN 0.289 nan 8.230 nan 0.000 0.437 67 Q N 0.138 119.865 119.800 -0.121 0.000 2.079 67 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 67 Q C 2.306 178.100 176.000 -0.344 0.000 0.974 67 Q CA 1.619 57.099 55.803 -0.539 0.000 0.840 67 Q CB -0.023 28.231 28.738 -0.807 0.000 0.898 67 Q HN 0.503 nan 8.270 nan 0.000 0.430 68 A N 0.493 123.210 122.820 -0.172 0.000 1.930 68 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 68 A C 1.989 179.559 177.584 -0.022 0.000 1.175 68 A CA 0.984 52.969 52.037 -0.087 0.000 0.627 68 A CB -0.560 18.410 19.000 -0.049 0.000 0.815 68 A HN 0.441 nan 8.150 nan 0.000 0.443 69 L N -0.355 120.866 121.223 -0.003 0.000 2.156 69 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 69 L C 2.324 179.263 176.870 0.115 0.000 1.095 69 L CA 0.859 55.730 54.840 0.052 0.000 0.770 69 L CB -0.524 41.561 42.059 0.044 0.000 0.914 69 L HN 0.419 nan 8.230 nan 0.000 0.439 70 N N -0.042 118.711 118.700 0.088 0.000 2.166 70 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 70 N C 1.851 177.544 175.510 0.306 0.000 1.019 70 N CA 1.409 54.575 53.050 0.193 0.000 0.856 70 N CB -0.034 38.493 38.487 0.066 0.000 0.993 70 N HN 0.228 nan 8.380 nan 0.000 0.426 71 M N 1.238 120.931 119.600 0.154 0.000 2.200 71 M HA 0.058 4.538 4.480 -0.000 0.000 0.265 71 M C 1.931 178.331 176.300 0.167 0.000 1.066 71 M CA 0.889 56.316 55.300 0.212 0.000 1.127 71 M CB -0.474 32.185 32.600 0.099 0.000 1.379 71 M HN 0.096 nan 8.290 nan 0.000 0.420 72 A N -0.082 122.821 122.820 0.138 0.000 1.883 72 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 72 A C 2.134 179.808 177.584 0.151 0.000 1.186 72 A CA 2.023 54.133 52.037 0.121 0.000 0.624 72 A CB -1.458 17.604 19.000 0.102 0.000 0.822 72 A HN 0.649 nan 8.150 nan 0.000 0.444 73 F N 1.087 121.075 119.950 0.062 0.000 2.069 73 F HA -0.095 4.433 4.527 0.001 0.000 0.298 73 F C 2.490 178.293 175.800 0.005 0.000 1.113 73 F CA 1.541 59.564 58.000 0.038 0.000 1.214 73 F CB -0.695 38.340 39.000 0.058 0.000 0.978 73 F HN 0.234 nan 8.300 nan 0.000 0.474 74 A N -0.531 122.204 122.820 -0.141 0.000 1.930 74 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 74 A C 2.323 179.756 177.584 -0.252 0.000 1.175 74 A CA 1.854 53.671 52.037 -0.368 0.000 0.627 74 A CB -1.221 17.759 19.000 -0.034 0.000 0.815 74 A HN 0.470 nan 8.150 nan 0.000 0.443 75 S N 0.422 116.091 115.700 -0.051 0.000 2.383 75 S HA -0.146 4.323 4.470 -0.000 0.000 0.227 75 S C 2.346 177.008 174.600 0.103 0.000 1.026 75 S CA 1.561 59.827 58.200 0.109 0.000 0.981 75 S CB -0.382 62.936 63.200 0.196 0.000 0.818 75 S HN 0.906 nan 8.310 nan 0.000 0.472 76 S N 1.764 117.442 115.700 -0.035 0.000 2.383 76 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 76 S C 1.872 176.415 174.600 -0.094 0.000 1.026 76 S CA 0.897 59.063 58.200 -0.056 0.000 0.981 76 S CB -0.403 62.770 63.200 -0.045 0.000 0.818 76 S HN 0.233 nan 8.310 nan 0.000 0.472 77 M N 2.131 121.582 119.600 -0.249 0.000 2.132 77 M HA 0.161 4.641 4.480 -0.000 0.000 0.263 77 M C 2.721 178.993 176.300 -0.047 0.000 1.065 77 M CA 1.557 56.718 55.300 -0.232 0.000 1.122 77 M CB -2.034 30.252 32.600 -0.524 0.000 1.365 77 M HN 0.538 nan 8.290 nan 0.000 0.411 78 A N -0.246 122.566 122.820 -0.013 0.000 1.933 78 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 78 A C 2.251 180.004 177.584 0.282 0.000 1.175 78 A CA 1.680 53.781 52.037 0.106 0.000 0.628 78 A CB -0.605 18.407 19.000 0.020 0.000 0.814 78 A HN 0.466 nan 8.150 nan 0.000 0.444 79 E N 0.211 120.590 120.200 0.299 0.000 2.047 79 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 79 E C 1.940 178.596 176.600 0.094 0.000 0.987 79 E CA 1.202 57.700 56.400 0.163 0.000 0.799 79 E CB -0.269 29.352 29.700 -0.131 0.000 0.752 79 E HN 0.665 nan 8.360 nan 0.000 0.449 80 I N 0.965 121.578 120.570 0.072 0.000 2.226 80 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 80 I C 2.608 178.817 176.117 0.154 0.000 1.100 80 I CA 1.123 62.472 61.300 0.081 0.000 1.374 80 I CB -0.390 37.642 38.000 0.053 0.000 1.057 80 I HN 0.059 nan 8.210 nan 0.000 0.413 81 A N 0.750 123.701 122.820 0.219 0.000 1.892 81 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 81 A C 2.489 180.178 177.584 0.174 0.000 1.188 81 A CA 2.253 54.483 52.037 0.322 0.000 0.631 81 A CB -0.943 18.267 19.000 0.349 0.000 0.822 81 A HN 0.457 nan 8.150 nan 0.000 0.447 82 A N -0.596 122.317 122.820 0.156 0.000 2.014 82 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 82 A C 2.377 180.013 177.584 0.087 0.000 1.163 82 A CA 2.085 54.196 52.037 0.123 0.000 0.652 82 A CB -0.496 18.619 19.000 0.192 0.000 0.808 82 A HN 0.980 nan 8.150 nan 0.000 0.449 83 S N -0.785 114.962 115.700 0.079 0.000 2.527 83 S HA 0.130 4.600 4.470 -0.000 0.000 0.227 83 S C 0.431 175.055 174.600 0.040 0.000 1.059 83 S CA -0.238 57.989 58.200 0.045 0.000 0.919 83 S CB -0.197 63.014 63.200 0.019 0.000 0.805 83 S HN 0.514 nan 8.310 nan 0.000 0.500 84 E N 2.192 122.427 120.200 0.058 0.000 2.180 84 E HA 0.249 4.599 4.350 -0.000 0.000 0.283 84 E C -0.656 175.969 176.600 0.042 0.000 1.061 84 E CA -0.045 56.387 56.400 0.054 0.000 0.861 84 E CB 0.735 30.480 29.700 0.076 0.000 1.056 84 E HN 0.520 nan 8.360 nan 0.000 0.407 85 E N 1.340 121.555 120.200 0.024 0.000 2.349 85 E HA 0.449 4.799 4.350 -0.000 0.000 0.265 85 E C 0.221 176.824 176.600 0.005 0.000 1.064 85 E CA -0.281 56.124 56.400 0.009 0.000 0.886 85 E CB 1.232 30.935 29.700 0.006 0.000 1.036 85 E HN 0.688 nan 8.360 nan 0.000 0.413 86 G N -0.168 108.624 108.800 -0.013 0.000 2.663 86 G HA2 0.151 4.111 3.960 -0.000 0.000 0.686 86 G HA3 0.151 4.111 3.960 -0.000 0.000 0.686 86 G C 0.545 175.423 174.900 -0.036 0.000 1.246 86 G CA -0.293 44.796 45.100 -0.017 0.000 0.795 86 G HN 1.045 nan 8.290 nan 0.000 0.627 87 G N -1.213 107.563 108.800 -0.040 0.000 2.234 87 G HA2 0.533 4.493 3.960 -0.000 0.000 0.235 87 G HA3 0.533 4.493 3.960 -0.000 0.000 0.235 87 G C 1.619 176.453 174.900 -0.109 0.000 0.997 87 G CA 1.035 46.101 45.100 -0.057 0.000 0.623 87 G HN 3.186 nan 8.290 nan 0.000 0.514 88 G N -1.259 107.464 108.800 -0.129 0.000 2.339 88 G HA2 0.609 4.569 3.960 -0.000 0.000 0.302 88 G HA3 0.609 4.569 3.960 -0.000 0.000 0.302 88 G C -0.122 174.693 174.900 -0.142 0.000 1.425 88 G CA 0.696 45.710 45.100 -0.143 0.000 0.899 88 G HN 1.868 nan 8.290 nan 0.000 0.619 89 S N -0.614 115.018 115.700 -0.114 0.000 2.589 89 S HA 0.354 4.824 4.470 -0.000 0.000 0.265 89 S C 1.541 176.074 174.600 -0.110 0.000 1.342 89 S CA 0.233 58.379 58.200 -0.089 0.000 1.005 89 S CB 1.346 64.509 63.200 -0.062 0.000 0.909 89 S HN 1.540 nan 8.310 nan 0.000 0.555 90 L N 2.382 123.559 121.223 -0.076 0.000 2.083 90 L HA -0.052 4.287 4.340 -0.000 0.000 0.209 90 L C 2.724 179.560 176.870 -0.057 0.000 1.083 90 L CA 2.480 57.281 54.840 -0.066 0.000 0.752 90 L CB -1.299 40.741 42.059 -0.032 0.000 0.899 90 L HN 1.007 nan 8.230 nan 0.000 0.433 91 S N -2.769 112.904 115.700 -0.045 0.000 2.382 91 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 91 S C 1.874 176.452 174.600 -0.036 0.000 1.027 91 S CA 1.526 59.708 58.200 -0.031 0.000 0.991 91 S CB -1.166 62.020 63.200 -0.022 0.000 0.823 91 S HN 0.502 nan 8.310 nan 0.000 0.469 92 T N 2.482 116.998 114.554 -0.064 0.000 2.708 92 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 92 T C 1.786 176.426 174.700 -0.100 0.000 1.037 92 T CA 1.612 63.666 62.100 -0.076 0.000 1.146 92 T CB -0.316 68.490 68.868 -0.103 0.000 0.865 92 T HN 0.504 nan 8.240 nan 0.000 0.435 93 K N 0.511 120.788 120.400 -0.204 0.000 2.063 93 K HA -0.094 4.225 4.320 -0.000 0.000 0.208 93 K C 2.571 179.216 176.600 0.076 0.000 1.048 93 K CA 1.583 57.704 56.287 -0.277 0.000 0.928 93 K CB -0.315 31.939 32.500 -0.410 0.000 0.713 93 K HN 0.267 nan 8.250 nan 0.000 0.442 94 T N 0.562 115.140 114.554 0.039 0.000 2.737 94 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 94 T C 2.147 176.896 174.700 0.083 0.000 1.038 94 T CA 1.663 63.804 62.100 0.069 0.000 1.144 94 T CB -0.271 68.610 68.868 0.022 0.000 0.866 94 T HN 0.383 nan 8.240 nan 0.000 0.434 95 S N 1.478 117.212 115.700 0.056 0.000 2.382 95 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 95 S C 2.296 176.954 174.600 0.096 0.000 1.027 95 S CA 1.391 59.629 58.200 0.063 0.000 0.991 95 S CB -0.639 62.583 63.200 0.037 0.000 0.823 95 S HN 0.319 nan 8.310 nan 0.000 0.469 96 S N 1.792 117.567 115.700 0.125 0.000 2.368 96 S HA 0.142 4.611 4.470 -0.000 0.000 0.224 96 S C 1.767 176.478 174.600 0.185 0.000 1.029 96 S CA 1.232 59.532 58.200 0.166 0.000 0.988 96 S CB -0.513 62.846 63.200 0.266 0.000 0.838 96 S HN 0.519 nan 8.310 nan 0.000 0.462 97 I N 1.558 122.286 120.570 0.263 0.000 2.163 97 I HA -0.243 3.926 4.170 -0.000 0.000 0.243 97 I C 2.658 178.940 176.117 0.274 0.000 1.085 97 I CA 1.209 62.692 61.300 0.305 0.000 1.347 97 I CB -0.440 37.727 38.000 0.279 0.000 1.044 97 I HN 0.276 nan 8.210 nan 0.000 0.408 98 A N -0.156 122.775 122.820 0.185 0.000 1.898 98 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 98 A C 2.472 180.168 177.584 0.188 0.000 1.181 98 A CA 2.033 54.172 52.037 0.171 0.000 0.620 98 A CB -0.640 18.429 19.000 0.115 0.000 0.819 98 A HN 0.377 nan 8.150 nan 0.000 0.442 99 S N -0.065 115.721 115.700 0.144 0.000 2.368 99 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 99 S C 2.319 176.988 174.600 0.115 0.000 1.030 99 S CA 1.159 59.429 58.200 0.117 0.000 0.999 99 S CB -0.460 62.785 63.200 0.076 0.000 0.844 99 S HN 0.789 nan 8.310 nan 0.000 0.459 100 A N 1.512 124.381 122.820 0.081 0.000 1.933 100 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 100 A C 2.145 179.840 177.584 0.186 0.000 1.175 100 A CA 1.410 53.435 52.037 -0.020 0.000 0.628 100 A CB -0.595 18.166 19.000 -0.397 0.000 0.814 100 A HN 0.466 nan 8.150 nan 0.000 0.444 101 M N -0.575 119.256 119.600 0.386 0.000 2.099 101 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 101 M C 2.463 179.052 176.300 0.481 0.000 1.067 101 M CA 1.707 57.263 55.300 0.426 0.000 1.124 101 M CB -0.441 32.445 32.600 0.476 0.000 1.353 101 M HN 0.417 nan 8.290 nan 0.000 0.410 102 S N 0.858 116.824 115.700 0.443 0.000 2.359 102 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 102 S C 1.605 176.421 174.600 0.360 0.000 1.035 102 S CA 1.428 59.895 58.200 0.445 0.000 1.018 102 S CB -0.548 62.809 63.200 0.261 0.000 0.876 102 S HN 0.443 nan 8.310 nan 0.000 0.448 103 N N 1.853 120.684 118.700 0.219 0.000 2.166 103 N HA 0.003 4.743 4.740 -0.000 0.000 0.186 103 N C 1.830 177.423 175.510 0.139 0.000 1.019 103 N CA 1.244 54.380 53.050 0.143 0.000 0.856 103 N CB -0.711 37.816 38.487 0.067 0.000 0.993 103 N HN 0.419 nan 8.380 nan 0.000 0.426 104 A N 0.584 123.462 122.820 0.097 0.000 1.908 104 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 104 A C 2.018 179.722 177.584 0.200 0.000 1.181 104 A CA 1.076 53.097 52.037 -0.027 0.000 0.627 104 A CB -0.922 17.805 19.000 -0.455 0.000 0.818 104 A HN 0.164 nan 8.150 nan 0.000 0.445 105 F N 0.044 120.259 119.950 0.441 0.000 2.069 105 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 105 F C 2.214 178.106 175.800 0.154 0.000 1.113 105 F CA 1.644 59.834 58.000 0.316 0.000 1.214 105 F CB -0.721 38.419 39.000 0.232 0.000 0.978 105 F HN 0.090 nan 8.300 nan 0.000 0.474 106 L N -0.609 120.815 121.223 0.336 0.000 2.079 106 L HA -0.236 4.103 4.340 -0.000 0.000 0.210 106 L C 2.435 179.382 176.870 0.128 0.000 1.081 106 L CA 1.062 56.013 54.840 0.185 0.000 0.752 106 L CB -0.671 41.474 42.059 0.144 0.000 0.896 106 L HN 0.181 nan 8.230 nan 0.000 0.433 107 Q N -0.944 118.928 119.800 0.119 0.000 2.369 107 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 107 Q C 1.835 177.876 176.000 0.068 0.000 0.963 107 Q CA 1.248 57.094 55.803 0.072 0.000 0.894 107 Q CB -0.056 28.709 28.738 0.045 0.000 0.965 107 Q HN 0.520 nan 8.270 nan 0.000 0.475 108 T N -0.576 114.040 114.554 0.103 0.000 3.286 108 T HA -0.020 4.330 4.350 -0.000 0.000 0.237 108 T C 1.800 176.531 174.700 0.052 0.000 0.969 108 T CA 1.266 63.415 62.100 0.081 0.000 1.298 108 T CB -0.226 68.722 68.868 0.134 0.000 1.053 108 T HN 0.422 nan 8.240 nan 0.000 0.402 109 T N -0.897 113.701 114.554 0.074 0.000 3.051 109 T HA 0.393 4.743 4.350 -0.000 0.000 0.255 109 T C 1.854 176.570 174.700 0.026 0.000 1.085 109 T CA 1.012 63.119 62.100 0.012 0.000 1.109 109 T CB -0.087 68.765 68.868 -0.026 0.000 0.921 109 T HN 0.689 nan 8.240 nan 0.000 0.488 110 G N 0.544 109.388 108.800 0.073 0.000 2.176 110 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.253 110 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.253 110 G C 0.000 174.931 174.900 0.051 0.000 0.979 110 G CA -0.031 45.105 45.100 0.059 0.000 0.641 110 G HN 0.959 nan 8.290 nan 0.000 0.530 111 V N 0.703 120.649 119.914 0.052 0.000 2.567 111 V HA 0.532 4.651 4.120 -0.000 0.000 0.298 111 V C 0.470 176.497 176.094 -0.113 0.000 1.047 111 V CA -0.944 61.343 62.300 -0.022 0.000 0.880 111 V CB 1.914 33.697 31.823 -0.066 0.000 1.009 111 V HN 0.353 nan 8.190 nan 0.000 0.429 112 V N 3.790 123.620 119.914 -0.141 0.000 2.572 112 V HA 0.166 4.286 4.120 -0.000 0.000 0.291 112 V C 0.746 176.492 176.094 -0.581 0.000 1.039 112 V CA -0.114 61.951 62.300 -0.391 0.000 1.055 112 V CB 1.069 32.832 31.823 -0.099 0.000 0.969 112 V HN 0.901 nan 8.190 nan 0.000 0.482 113 N N 3.720 121.707 118.700 -1.188 0.000 2.645 113 N HA 0.094 4.834 4.740 -0.000 0.000 0.233 113 N C 0.885 176.273 175.510 -0.205 0.000 1.058 113 N CA -0.255 52.446 53.050 -0.582 0.000 0.942 113 N CB 1.330 39.509 38.487 -0.514 0.000 1.210 113 N HN 0.713 nan 8.380 nan 0.000 0.512 114 Q N 3.923 123.674 119.800 -0.081 0.000 2.096 114 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 114 Q C -1.081 174.971 176.000 0.086 0.000 0.982 114 Q CA 1.879 57.696 55.803 0.024 0.000 0.850 114 Q CB -0.686 28.061 28.738 0.014 0.000 0.901 114 Q HN 0.468 nan 8.270 nan 0.000 0.422 115 P HA -0.138 nan 4.420 nan 0.000 0.215 115 P C 0.851 178.276 177.300 0.209 0.000 1.153 115 P CA 0.990 64.170 63.100 0.132 0.000 0.853 115 P CB -0.228 31.555 31.700 0.137 0.000 0.788 116 F N 0.097 120.134 119.950 0.144 0.000 2.134 116 F HA -0.140 4.387 4.527 0.001 0.000 0.299 116 F C 2.065 177.991 175.800 0.210 0.000 1.097 116 F CA 1.286 59.417 58.000 0.218 0.000 1.264 116 F CB -0.899 38.360 39.000 0.432 0.000 1.001 116 F HN -0.230 nan 8.300 nan 0.000 0.479 117 I N 0.201 120.895 120.570 0.206 0.000 2.226 117 I HA -0.353 3.817 4.170 -0.000 0.000 0.245 117 I C 1.995 178.106 176.117 -0.011 0.000 1.100 117 I CA 1.222 62.577 61.300 0.092 0.000 1.374 117 I CB -0.635 37.486 38.000 0.202 0.000 1.057 117 I HN 0.143 nan 8.210 nan 0.000 0.413 118 N N 0.852 119.563 118.700 0.017 0.000 2.104 118 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 118 N C 1.727 177.201 175.510 -0.060 0.000 1.024 118 N CA 1.296 54.340 53.050 -0.010 0.000 0.853 118 N CB -0.279 38.217 38.487 0.014 0.000 1.008 118 N HN 0.445 nan 8.380 nan 0.000 0.424 119 E N 0.020 120.171 120.200 -0.081 0.000 2.077 119 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 119 E C 1.668 178.141 176.600 -0.211 0.000 0.989 119 E CA 0.627 56.953 56.400 -0.123 0.000 0.800 119 E CB 0.049 29.696 29.700 -0.089 0.000 0.746 119 E HN 0.236 nan 8.360 nan 0.000 0.452 120 I N 1.276 121.666 120.570 -0.299 0.000 2.353 120 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 120 I C 2.733 178.727 176.117 -0.204 0.000 1.119 120 I CA 1.525 62.640 61.300 -0.308 0.000 1.417 120 I CB -1.822 35.939 38.000 -0.398 0.000 1.078 120 I HN 0.208 nan 8.210 nan 0.000 0.421 121 T N -1.046 113.428 114.554 -0.134 0.000 2.788 121 T HA -0.210 4.139 4.350 -0.000 0.000 0.268 121 T C 1.796 176.426 174.700 -0.117 0.000 1.044 121 T CA 1.074 63.123 62.100 -0.086 0.000 1.139 121 T CB -0.475 68.370 68.868 -0.037 0.000 0.867 121 T HN 0.374 nan 8.240 nan 0.000 0.454 122 Q N 0.584 120.302 119.800 -0.136 0.000 2.124 122 Q HA 0.060 4.399 4.340 -0.000 0.000 0.202 122 Q C 2.478 178.325 176.000 -0.254 0.000 0.977 122 Q CA 1.206 56.919 55.803 -0.151 0.000 0.850 122 Q CB -0.422 28.241 28.738 -0.126 0.000 0.901 122 Q HN 0.533 nan 8.270 nan 0.000 0.429 123 L N -0.046 120.955 121.223 -0.370 0.000 2.042 123 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 123 L C 2.373 178.814 176.870 -0.715 0.000 1.076 123 L CA 0.876 55.265 54.840 -0.752 0.000 0.749 123 L CB -0.585 41.007 42.059 -0.778 0.000 0.893 123 L HN 0.123 nan 8.230 nan 0.000 0.432 124 V N -0.002 119.713 119.914 -0.330 0.000 2.287 124 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 124 V C 2.720 178.764 176.094 -0.083 0.000 1.053 124 V CA 2.206 64.428 62.300 -0.129 0.000 1.027 124 V CB -0.782 31.020 31.823 -0.035 0.000 0.646 124 V HN 0.659 nan 8.190 nan 0.000 0.447 125 S N -0.615 115.022 115.700 -0.104 0.000 2.387 125 S HA -0.179 4.291 4.470 -0.000 0.000 0.226 125 S C 1.991 176.565 174.600 -0.044 0.000 1.026 125 S CA 1.624 59.792 58.200 -0.055 0.000 0.972 125 S CB -0.470 62.699 63.200 -0.052 0.000 0.814 125 S HN 0.492 nan 8.310 nan 0.000 0.477 126 M N 0.163 119.693 119.600 -0.116 0.000 2.086 126 M HA 0.011 4.490 4.480 -0.000 0.000 0.261 126 M C 1.860 178.235 176.300 0.125 0.000 1.067 126 M CA 1.607 56.873 55.300 -0.056 0.000 1.116 126 M CB -0.509 31.995 32.600 -0.160 0.000 1.348 126 M HN 0.288 nan 8.290 nan 0.000 0.407 127 F N 0.390 120.334 119.950 -0.010 0.000 2.186 127 F HA -0.043 4.483 4.527 -0.002 0.000 0.299 127 F C 2.721 178.519 175.800 -0.004 0.000 1.090 127 F CA 0.963 58.959 58.000 -0.008 0.000 1.307 127 F CB -1.693 37.301 39.000 -0.010 0.000 1.019 127 F HN 0.113 nan 8.300 nan 0.000 0.489 128 A N -0.334 122.593 122.820 0.178 0.000 1.933 128 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 128 A C 2.245 179.871 177.584 0.070 0.000 1.175 128 A CA 1.305 53.401 52.037 0.097 0.000 0.628 128 A CB -0.523 18.511 19.000 0.058 0.000 0.814 128 A HN 0.284 nan 8.150 nan 0.000 0.444 129 Q N -0.565 119.274 119.800 0.065 0.000 2.049 129 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 129 Q C 2.506 178.537 176.000 0.052 0.000 0.971 129 Q CA 1.562 57.392 55.803 0.046 0.000 0.833 129 Q CB -0.698 28.060 28.738 0.033 0.000 0.896 129 Q HN 0.623 nan 8.270 nan 0.000 0.434 130 A N 0.259 123.126 122.820 0.079 0.000 1.832 130 A HA 0.250 4.570 4.320 -0.000 0.000 0.214 130 A C 1.184 178.795 177.584 0.045 0.000 1.200 130 A CA 1.855 53.933 52.037 0.068 0.000 0.610 130 A CB -0.941 18.120 19.000 0.102 0.000 0.842 130 A HN 0.477 nan 8.150 nan 0.000 0.444 131 G N -2.427 106.404 108.800 0.051 0.000 2.698 131 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.225 131 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.225 131 G C -0.340 174.544 174.900 -0.027 0.000 1.345 131 G CA -0.055 45.053 45.100 0.015 0.000 0.871 131 G HN 0.772 nan 8.290 nan 0.000 0.540 132 M N 2.450 122.029 119.600 -0.035 0.000 2.060 132 M HA 0.267 4.746 4.480 -0.000 0.000 0.231 132 M C -0.286 175.995 176.300 -0.033 0.000 0.936 132 M CA -0.579 54.689 55.300 -0.052 0.000 0.981 132 M CB 1.211 33.760 32.600 -0.085 0.000 2.216 132 M HN 0.757 nan 8.290 nan 0.000 0.399 133 N N 0.648 119.333 118.700 -0.023 0.000 2.312 133 N HA 0.751 5.491 4.740 -0.000 0.000 0.296 133 N C -1.037 174.463 175.510 -0.015 0.000 1.193 133 N CA -0.590 52.450 53.050 -0.016 0.000 0.773 133 N CB 2.483 40.964 38.487 -0.010 0.000 1.435 133 N HN 0.399 nan 8.380 nan 0.000 0.484 134 D N 0.000 120.392 120.400 -0.013 0.000 6.856 134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 134 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 134 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683