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 2i2t_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 R N 0.484 120.979 120.500 -0.008 0.000 2.827 2 R HA 0.510 4.850 4.340 -0.000 0.000 0.269 2 R C -0.483 175.811 176.300 -0.011 0.000 1.048 2 R CA 0.400 56.494 56.100 -0.010 0.000 1.173 2 R CB 0.552 30.846 30.300 -0.010 0.000 1.070 2 R HN 0.462 nan 8.270 nan 0.000 0.498 3 V N 3.518 123.423 119.914 -0.014 0.000 2.656 3 V HA 0.135 4.255 4.120 -0.000 0.000 0.307 3 V C 0.711 176.793 176.094 -0.020 0.000 1.051 3 V CA -0.796 61.494 62.300 -0.016 0.000 0.893 3 V CB 1.660 33.474 31.823 -0.016 0.000 0.999 3 V HN 0.936 nan 8.190 nan 0.000 0.426 4 K N 3.448 123.835 120.400 -0.021 0.000 1.987 4 K HA -0.215 4.105 4.320 -0.000 0.000 0.232 4 K C 1.026 177.606 176.600 -0.032 0.000 1.034 4 K CA 2.465 58.736 56.287 -0.026 0.000 1.013 4 K CB -0.245 32.239 32.500 -0.027 0.000 0.736 4 K HN 0.616 nan 8.250 nan 0.000 0.446 5 R N -0.254 120.223 120.500 -0.039 0.000 3.267 5 R HA -0.183 4.157 4.340 -0.000 0.000 0.254 5 R C 0.363 176.626 176.300 -0.062 0.000 0.993 5 R CA 0.486 56.556 56.100 -0.051 0.000 0.670 5 R CB -1.743 28.532 30.300 -0.042 0.000 1.125 5 R HN 0.801 nan 8.270 nan 0.000 0.434 6 G N -1.769 106.991 108.800 -0.067 0.000 3.408 6 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.214 6 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.214 6 G C 0.759 175.611 174.900 -0.079 0.000 1.557 6 G CA 0.246 45.302 45.100 -0.074 0.000 0.801 6 G HN 0.216 nan 8.290 nan 0.000 0.883 7 V N 0.409 120.287 119.914 -0.060 0.000 2.270 7 V HA 0.021 4.141 4.120 -0.000 0.000 0.245 7 V C 2.484 178.539 176.094 -0.065 0.000 1.043 7 V CA 1.862 64.131 62.300 -0.053 0.000 1.014 7 V CB -0.753 31.048 31.823 -0.037 0.000 0.645 7 V HN 0.235 nan 8.190 nan 0.000 0.447 8 I N 1.469 122.001 120.570 -0.064 0.000 2.830 8 I HA 0.133 4.303 4.170 -0.000 0.000 0.263 8 I C 2.198 178.248 176.117 -0.110 0.000 1.230 8 I CA 0.854 62.115 61.300 -0.066 0.000 1.480 8 I CB -0.807 37.163 38.000 -0.050 0.000 1.095 8 I HN 0.355 nan 8.210 nan 0.000 0.455 9 A N 2.008 124.735 122.820 -0.154 0.000 1.822 9 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 9 A C 2.002 179.348 177.584 -0.397 0.000 1.245 9 A CA 1.542 53.409 52.037 -0.283 0.000 0.608 9 A CB -0.834 18.003 19.000 -0.272 0.000 0.896 9 A HN 0.564 nan 8.150 nan 0.000 0.457 10 R N -0.017 120.291 120.500 -0.320 0.000 3.441 10 R HA 0.446 4.786 4.340 -0.000 0.000 0.225 10 R C 0.630 176.885 176.300 -0.074 0.000 1.756 10 R CA 0.873 56.853 56.100 -0.200 0.000 1.504 10 R CB -0.403 29.848 30.300 -0.083 0.000 1.183 10 R HN 0.317 nan 8.270 nan 0.000 0.567 11 A N 1.186 123.955 122.820 -0.085 0.000 2.074 11 A HA 0.048 4.368 4.320 -0.000 0.000 0.200 11 A C 1.924 179.502 177.584 -0.011 0.000 1.335 11 A CA -0.153 51.864 52.037 -0.035 0.000 0.922 11 A CB 0.051 19.027 19.000 -0.040 0.000 0.972 11 A HN 0.500 nan 8.150 nan 0.000 0.475 12 R N -1.321 119.160 120.500 -0.031 0.000 2.280 12 R HA 0.197 4.537 4.340 -0.000 0.000 0.195 12 R C 1.355 177.708 176.300 0.088 0.000 0.935 12 R CA 0.923 57.038 56.100 0.025 0.000 1.033 12 R CB -0.591 29.716 30.300 0.011 0.000 0.964 12 R HN 0.641 nan 8.270 nan 0.000 0.489 13 H N 0.561 119.543 119.070 -0.147 0.000 2.448 13 H HA 0.122 4.678 4.556 -0.000 0.000 0.292 13 H C 1.364 176.654 175.328 -0.063 0.000 1.035 13 H CA 0.754 56.641 56.048 -0.269 0.000 1.349 13 H CB 0.439 29.972 29.762 -0.381 0.000 1.425 13 H HN 0.169 nan 8.280 nan 0.000 0.539 14 K N 0.892 121.346 120.400 0.089 0.000 2.103 14 K HA -0.105 4.215 4.320 -0.000 0.000 0.204 14 K C 2.148 178.782 176.600 0.058 0.000 1.052 14 K CA 0.562 56.885 56.287 0.059 0.000 0.945 14 K CB 0.175 32.694 32.500 0.033 0.000 0.722 14 K HN 0.095 nan 8.250 nan 0.000 0.443 15 K N 1.068 121.506 120.400 0.063 0.000 2.000 15 K HA -0.231 4.089 4.320 -0.000 0.000 0.218 15 K C 1.960 178.598 176.600 0.065 0.000 1.053 15 K CA 1.832 58.152 56.287 0.055 0.000 0.946 15 K CB -0.182 32.356 32.500 0.063 0.000 0.723 15 K HN -0.062 nan 8.250 nan 0.000 0.446 16 I N 1.233 121.878 120.570 0.124 0.000 2.099 16 I HA -0.248 3.922 4.170 -0.000 0.000 0.239 16 I C 1.405 177.582 176.117 0.100 0.000 1.066 16 I CA 0.752 62.132 61.300 0.134 0.000 1.324 16 I CB -0.469 37.746 38.000 0.358 0.000 1.037 16 I HN 0.213 nan 8.210 nan 0.000 0.401 17 L N 1.476 122.779 121.223 0.133 0.000 2.530 17 L HA 0.010 4.350 4.340 -0.000 0.000 0.247 17 L C 1.035 177.916 176.870 0.018 0.000 1.416 17 L CA 1.029 55.916 54.840 0.079 0.000 1.202 17 L CB -1.310 40.805 42.059 0.093 0.000 1.415 17 L HN 0.288 nan 8.230 nan 0.000 0.443 18 K N -0.449 119.938 120.400 -0.022 0.000 2.644 18 K HA 0.044 4.364 4.320 -0.000 0.000 0.156 18 K C 0.964 177.505 176.600 -0.097 0.000 1.957 18 K CA 0.113 56.371 56.287 -0.048 0.000 1.331 18 K CB 0.017 32.506 32.500 -0.018 0.000 2.145 18 K HN 0.446 nan 8.250 nan 0.000 0.574 19 Q N 0.264 120.011 119.800 -0.088 0.000 2.482 19 Q HA 0.156 4.496 4.340 -0.000 0.000 0.209 19 Q C 1.207 177.038 176.000 -0.282 0.000 0.961 19 Q CA 0.786 56.521 55.803 -0.113 0.000 0.945 19 Q CB 0.637 29.347 28.738 -0.046 0.000 1.012 19 Q HN 0.314 nan 8.270 nan 0.000 0.515 20 A N 0.542 123.145 122.820 -0.362 0.000 2.303 20 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 20 A C 0.402 177.473 177.584 -0.855 0.000 1.205 20 A CA -0.215 51.358 52.037 -0.774 0.000 0.875 20 A CB 0.344 19.224 19.000 -0.200 0.000 0.910 20 A HN -0.065 nan 8.150 nan 0.000 0.501 21 K N 0.559 120.686 120.400 -0.456 0.000 2.437 21 K HA 0.201 4.521 4.320 -0.000 0.000 0.277 21 K C 1.084 177.517 176.600 -0.279 0.000 1.073 21 K CA 1.101 57.225 56.287 -0.270 0.000 1.105 21 K CB -0.058 32.351 32.500 -0.152 0.000 0.881 21 K HN 0.818 nan 8.250 nan 0.000 0.475 22 G N 3.028 111.752 108.800 -0.126 0.000 2.201 22 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.212 22 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.212 22 G C -0.138 174.888 174.900 0.210 0.000 0.994 22 G CA -0.434 44.679 45.100 0.021 0.000 0.644 22 G HN 0.595 nan 8.290 nan 0.000 0.508 23 Y N 0.101 120.429 120.300 0.048 0.000 2.319 23 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 23 Y C 0.950 176.894 175.900 0.074 0.000 1.133 23 Y CA -1.346 56.791 58.100 0.061 0.000 1.265 23 Y CB 0.641 39.120 38.460 0.032 0.000 1.218 23 Y HN 0.224 nan 8.280 nan 0.000 0.508 24 Y N 2.850 123.248 120.300 0.164 0.000 2.480 24 Y HA 0.380 4.930 4.550 -0.000 0.000 0.338 24 Y C 0.663 176.609 175.900 0.078 0.000 1.220 24 Y CA 0.667 58.821 58.100 0.090 0.000 1.430 24 Y CB 0.241 38.732 38.460 0.051 0.000 1.311 24 Y HN 0.864 nan 8.280 nan 0.000 0.575 25 G N 2.803 110.884 108.800 -1.198 0.000 2.698 25 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.233 25 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.233 25 G C 0.653 175.360 174.900 -0.322 0.000 1.352 25 G CA 0.039 44.601 45.100 -0.896 0.000 0.879 25 G HN 1.601 nan 8.290 nan 0.000 0.567 26 A N -0.494 122.200 122.820 -0.210 0.000 2.234 26 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 26 A C 2.344 179.905 177.584 -0.038 0.000 1.167 26 A CA 2.052 54.033 52.037 -0.093 0.000 0.698 26 A CB -0.392 18.567 19.000 -0.067 0.000 0.779 26 A HN 0.681 nan 8.150 nan 0.000 0.475 27 R N 0.071 120.553 120.500 -0.030 0.000 2.211 27 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 27 R C 2.011 178.402 176.300 0.152 0.000 1.144 27 R CA 1.678 57.829 56.100 0.086 0.000 0.992 27 R CB -0.178 30.196 30.300 0.124 0.000 0.869 27 R HN 0.775 nan 8.270 nan 0.000 0.462 28 S N -0.285 115.454 115.700 0.066 0.000 2.527 28 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 28 S C 0.586 175.189 174.600 0.004 0.000 1.059 28 S CA -0.523 57.689 58.200 0.020 0.000 0.919 28 S CB 0.290 63.494 63.200 0.008 0.000 0.805 28 S HN 0.203 nan 8.310 nan 0.000 0.500 29 R N 1.023 121.522 120.500 -0.001 0.000 2.337 29 R HA 0.850 5.190 4.340 -0.000 0.000 0.319 29 R C -0.832 175.473 176.300 0.008 0.000 0.954 29 R CA -0.531 55.570 56.100 0.002 0.000 0.840 29 R CB 1.516 31.810 30.300 -0.010 0.000 1.164 29 R HN 0.154 nan 8.270 nan 0.000 0.472 30 V N 2.062 121.994 119.914 0.031 0.000 2.694 30 V HA -0.148 3.972 4.120 -0.000 0.000 0.318 30 V C -1.488 174.664 176.094 0.096 0.000 1.994 30 V CA -0.176 62.150 62.300 0.044 0.000 0.870 30 V CB 0.140 31.973 31.823 0.016 0.000 1.150 30 V HN 0.785 nan 8.190 nan 0.000 0.304 31 Y N 0.416 120.667 120.300 -0.081 0.000 3.280 31 Y HA 0.469 5.019 4.550 -0.000 0.000 0.195 31 Y C 2.115 177.984 175.900 -0.052 0.000 0.916 31 Y CA 1.581 59.601 58.100 -0.133 0.000 1.655 31 Y CB -0.264 37.960 38.460 -0.393 0.000 1.472 31 Y HN 0.585 nan 8.280 nan 0.000 0.384 32 R N 0.437 120.718 120.500 -0.365 0.000 2.179 32 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 32 R C 1.287 177.449 176.300 -0.232 0.000 1.119 32 R CA 2.773 58.633 56.100 -0.399 0.000 0.915 32 R CB -1.338 28.856 30.300 -0.176 0.000 0.870 32 R HN 0.353 nan 8.270 nan 0.000 0.432 33 V N -2.484 117.364 119.914 -0.109 0.000 3.067 33 V HA 0.523 4.643 4.120 -0.000 0.000 0.388 33 V C 0.382 176.473 176.094 -0.004 0.000 1.330 33 V CA 0.620 62.891 62.300 -0.048 0.000 1.501 33 V CB 0.323 32.124 31.823 -0.037 0.000 1.382 33 V HN 0.370 nan 8.190 nan 0.000 0.532 34 A N -0.681 122.143 122.820 0.006 0.000 2.631 34 A HA 0.499 4.819 4.320 -0.000 0.000 0.258 34 A C 0.618 178.260 177.584 0.096 0.000 1.027 34 A CA 0.253 52.339 52.037 0.081 0.000 1.015 34 A CB 0.055 19.103 19.000 0.080 0.000 1.206 34 A HN 0.571 nan 8.150 nan 0.000 0.556 35 F N 0.243 120.103 119.950 -0.150 0.000 2.549 35 F HA 0.171 4.698 4.527 -0.000 0.000 0.275 35 F C 1.813 177.552 175.800 -0.102 0.000 0.990 35 F CA 1.193 59.093 58.000 -0.167 0.000 1.274 35 F CB 0.257 38.994 39.000 -0.439 0.000 1.064 35 F HN 0.168 nan 8.300 nan 0.000 0.715 36 Q N 0.583 120.493 119.800 0.185 0.000 2.500 36 Q HA -0.006 4.334 4.340 -0.000 0.000 0.213 36 Q C 1.931 177.922 176.000 -0.015 0.000 0.974 36 Q CA 0.937 56.791 55.803 0.085 0.000 0.918 36 Q CB -0.169 28.594 28.738 0.041 0.000 0.980 36 Q HN 0.506 nan 8.270 nan 0.000 0.505 37 A N 0.230 123.050 122.820 -0.000 0.000 1.871 37 A HA -0.024 4.296 4.320 -0.000 0.000 0.211 37 A C 2.250 179.842 177.584 0.013 0.000 1.207 37 A CA 0.479 52.506 52.037 -0.018 0.000 0.620 37 A CB -0.430 18.617 19.000 0.079 0.000 0.860 37 A HN 0.169 nan 8.150 nan 0.000 0.450 38 V N 1.130 121.075 119.914 0.051 0.000 2.392 38 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 38 V C 2.432 178.465 176.094 -0.102 0.000 1.059 38 V CA 1.668 63.977 62.300 0.015 0.000 1.051 38 V CB -0.779 30.968 31.823 -0.127 0.000 0.658 38 V HN 0.471 nan 8.190 nan 0.000 0.455 39 I N -0.229 120.220 120.570 -0.201 0.000 2.058 39 I HA -0.217 3.953 4.170 -0.000 0.000 0.235 39 I C 2.612 178.634 176.117 -0.158 0.000 1.053 39 I CA 1.721 62.906 61.300 -0.192 0.000 1.313 39 I CB -1.171 36.736 38.000 -0.156 0.000 1.039 39 I HN 0.282 nan 8.210 nan 0.000 0.396 40 K N 0.814 121.101 120.400 -0.189 0.000 2.144 40 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 40 K C 2.089 178.562 176.600 -0.211 0.000 1.047 40 K CA 1.725 57.810 56.287 -0.335 0.000 0.927 40 K CB -0.670 31.644 32.500 -0.309 0.000 0.716 40 K HN 0.444 nan 8.250 nan 0.000 0.454 41 A N 0.569 123.366 122.820 -0.038 0.000 1.851 41 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 41 A C 2.510 180.140 177.584 0.076 0.000 1.195 41 A CA 2.461 54.548 52.037 0.085 0.000 0.622 41 A CB -1.236 17.843 19.000 0.132 0.000 0.831 41 A HN 0.416 nan 8.150 nan 0.000 0.444 42 G N -1.082 107.727 108.800 0.015 0.000 2.421 42 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 42 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 42 G C 1.609 176.536 174.900 0.045 0.000 1.171 42 G CA 1.019 46.134 45.100 0.026 0.000 0.775 42 G HN 0.654 nan 8.290 nan 0.000 0.543 43 Q N -0.510 119.263 119.800 -0.045 0.000 2.045 43 Q HA -0.187 4.153 4.340 -0.000 0.000 0.206 43 Q C 2.353 178.396 176.000 0.072 0.000 0.991 43 Q CA 1.705 57.477 55.803 -0.052 0.000 0.851 43 Q CB -0.435 28.176 28.738 -0.211 0.000 0.911 43 Q HN 0.712 nan 8.270 nan 0.000 0.418 44 Y N 0.429 120.753 120.300 0.039 0.000 2.128 44 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 44 Y C 2.667 178.593 175.900 0.043 0.000 1.154 44 Y CA 0.313 58.430 58.100 0.028 0.000 1.149 44 Y CB -0.261 38.198 38.460 -0.003 0.000 0.976 44 Y HN 0.213 nan 8.280 nan 0.000 0.505 45 A N 0.015 122.970 122.820 0.226 0.000 1.859 45 A HA -0.338 3.982 4.320 -0.000 0.000 0.217 45 A C 1.983 179.650 177.584 0.139 0.000 1.198 45 A CA 2.049 54.174 52.037 0.147 0.000 0.629 45 A CB -1.615 17.462 19.000 0.128 0.000 0.830 45 A HN 0.642 nan 8.150 nan 0.000 0.446 46 Y N 0.344 120.673 120.300 0.048 0.000 2.193 46 Y HA -0.257 4.293 4.550 -0.000 0.000 0.285 46 Y C 2.558 178.480 175.900 0.037 0.000 1.166 46 Y CA 2.350 60.469 58.100 0.033 0.000 1.181 46 Y CB -0.232 38.239 38.460 0.018 0.000 0.976 46 Y HN 0.350 nan 8.280 nan 0.000 0.520 47 R N 0.076 120.664 120.500 0.146 0.000 2.056 47 R HA -0.138 4.202 4.340 -0.000 0.000 0.227 47 R C 1.614 177.906 176.300 -0.013 0.000 1.149 47 R CA 1.865 58.008 56.100 0.072 0.000 0.937 47 R CB -0.474 29.924 30.300 0.164 0.000 0.835 47 R HN 0.238 nan 8.270 nan 0.000 0.430 48 D N 0.176 120.586 120.400 0.017 0.000 2.351 48 D HA -0.132 4.508 4.640 -0.000 0.000 0.216 48 D C 1.780 178.049 176.300 -0.052 0.000 0.968 48 D CA 0.676 54.656 54.000 -0.032 0.000 0.899 48 D CB -0.151 40.629 40.800 -0.035 0.000 0.907 48 D HN 0.132 nan 8.370 nan 0.000 0.514 49 R N 0.440 120.904 120.500 -0.060 0.000 2.152 49 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 49 R C 1.736 177.983 176.300 -0.088 0.000 1.117 49 R CA 1.169 57.225 56.100 -0.073 0.000 0.981 49 R CB 0.162 30.390 30.300 -0.121 0.000 0.870 49 R HN 0.010 nan 8.270 nan 0.000 0.451 50 R N -0.784 119.646 120.500 -0.116 0.000 2.105 50 R HA 0.151 4.491 4.340 -0.000 0.000 0.214 50 R C 2.089 178.343 176.300 -0.077 0.000 1.091 50 R CA 0.941 56.983 56.100 -0.098 0.000 1.007 50 R CB -0.232 29.998 30.300 -0.117 0.000 0.912 50 R HN 0.231 nan 8.270 nan 0.000 0.450 51 Q N 0.419 120.168 119.800 -0.084 0.000 2.376 51 Q HA -0.184 4.156 4.340 -0.000 0.000 0.211 51 Q C 1.902 177.818 176.000 -0.141 0.000 0.986 51 Q CA 1.112 56.854 55.803 -0.103 0.000 0.886 51 Q CB -0.131 28.546 28.738 -0.102 0.000 0.927 51 Q HN 0.263 nan 8.270 nan 0.000 0.457 52 R N 1.549 121.980 120.500 -0.115 0.000 2.075 52 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 52 R C 1.912 178.160 176.300 -0.086 0.000 1.140 52 R CA 1.560 57.582 56.100 -0.130 0.000 0.928 52 R CB -0.020 30.277 30.300 -0.005 0.000 0.834 52 R HN 0.099 nan 8.270 nan 0.000 0.429 53 K N 0.600 121.002 120.400 0.004 0.000 2.585 53 K HA -0.127 4.193 4.320 -0.000 0.000 0.194 53 K C 1.621 178.174 176.600 -0.080 0.000 1.037 53 K CA 0.983 57.280 56.287 0.016 0.000 0.964 53 K CB -0.059 32.473 32.500 0.053 0.000 0.787 53 K HN 0.290 nan 8.250 nan 0.000 0.488 54 R N 0.938 121.367 120.500 -0.117 0.000 2.090 54 R HA 0.036 4.376 4.340 -0.000 0.000 0.219 54 R C 1.973 178.157 176.300 -0.193 0.000 1.100 54 R CA 0.898 56.920 56.100 -0.131 0.000 0.991 54 R CB 0.072 30.305 30.300 -0.111 0.000 0.893 54 R HN 0.374 nan 8.270 nan 0.000 0.443 55 Q N -0.932 118.705 119.800 -0.272 0.000 2.402 55 Q HA 0.077 4.417 4.340 -0.000 0.000 0.206 55 Q C 1.361 177.111 176.000 -0.418 0.000 0.919 55 Q CA 0.618 56.220 55.803 -0.335 0.000 0.923 55 Q CB 0.341 28.849 28.738 -0.384 0.000 1.048 55 Q HN 0.297 nan 8.270 nan 0.000 0.515 56 F N 0.581 120.233 119.950 -0.498 0.000 2.262 56 F HA 0.060 4.587 4.527 0.000 0.000 0.292 56 F C 2.169 177.021 175.800 -1.580 0.000 1.081 56 F CA 0.072 57.516 58.000 -0.927 0.000 1.355 56 F CB 0.389 38.904 39.000 -0.809 0.000 1.069 56 F HN -0.104 nan 8.300 nan 0.000 0.506 57 R N 0.629 120.583 120.500 -0.911 0.000 2.346 57 R HA -0.061 4.279 4.340 -0.000 0.000 0.208 57 R C 1.161 177.330 176.300 -0.218 0.000 1.052 57 R CA 0.421 56.198 56.100 -0.539 0.000 1.116 57 R CB -0.025 30.198 30.300 -0.127 0.000 1.003 57 R HN 0.443 nan 8.270 nan 0.000 0.482 58 Q N -1.059 118.558 119.800 -0.304 0.000 2.631 58 Q HA 0.134 4.474 4.340 -0.000 0.000 0.220 58 Q C 1.804 177.729 176.000 -0.125 0.000 0.819 58 Q CA -0.247 55.455 55.803 -0.169 0.000 0.914 58 Q CB 0.201 28.832 28.738 -0.177 0.000 1.248 58 Q HN 0.277 nan 8.270 nan 0.000 0.629 59 L N 0.458 121.574 121.223 -0.179 0.000 2.021 59 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 59 L C 1.955 178.884 176.870 0.099 0.000 1.074 59 L CA 1.519 56.328 54.840 -0.050 0.000 0.760 59 L CB -0.320 41.743 42.059 0.007 0.000 0.889 59 L HN 0.473 nan 8.230 nan 0.000 0.433 60 W N 0.115 121.473 121.300 0.098 0.000 2.329 60 W HA -0.227 4.433 4.660 0.000 0.000 0.324 60 W C 2.483 179.051 176.519 0.082 0.000 1.222 60 W CA 0.730 58.124 57.345 0.082 0.000 1.270 60 W CB -1.378 28.141 29.460 0.098 0.000 1.167 60 W HN 0.128 nan 8.180 nan 0.000 0.467 61 I N 0.835 121.586 120.570 0.303 0.000 2.145 61 I HA -0.388 3.782 4.170 -0.000 0.000 0.244 61 I C 2.628 178.768 176.117 0.040 0.000 1.075 61 I CA 2.020 63.387 61.300 0.113 0.000 1.332 61 I CB -1.178 36.726 38.000 -0.160 0.000 1.033 61 I HN -0.086 nan 8.210 nan 0.000 0.410 62 A N 1.584 124.412 122.820 0.014 0.000 1.954 62 A HA -0.303 4.017 4.320 -0.000 0.000 0.222 62 A C 2.290 179.893 177.584 0.032 0.000 1.199 62 A CA 2.818 54.854 52.037 -0.001 0.000 0.657 62 A CB -0.747 18.250 19.000 -0.005 0.000 0.823 62 A HN 0.663 nan 8.150 nan 0.000 0.463 63 R N -1.795 118.748 120.500 0.071 0.000 2.225 63 R HA 0.267 4.607 4.340 -0.000 0.000 0.194 63 R C 1.641 177.981 176.300 0.066 0.000 0.957 63 R CA 0.469 56.594 56.100 0.041 0.000 1.042 63 R CB -0.331 29.970 30.300 0.002 0.000 1.004 63 R HN 0.318 nan 8.270 nan 0.000 0.509 64 I N 2.727 123.406 120.570 0.181 0.000 2.194 64 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 64 I C 1.957 178.268 176.117 0.323 0.000 1.093 64 I CA 1.679 63.165 61.300 0.309 0.000 1.355 64 I CB -1.429 36.904 38.000 0.554 0.000 1.046 64 I HN 0.341 nan 8.210 nan 0.000 0.413 65 N N 1.252 120.152 118.700 0.334 0.000 2.062 65 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 65 N C 1.949 177.531 175.510 0.121 0.000 1.042 65 N CA 1.939 55.157 53.050 0.281 0.000 0.845 65 N CB -0.198 38.405 38.487 0.193 0.000 1.024 65 N HN 0.258 nan 8.380 nan 0.000 0.424 66 A N 0.337 123.197 122.820 0.066 0.000 1.958 66 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 66 A C 2.310 179.885 177.584 -0.015 0.000 1.178 66 A CA 2.285 54.331 52.037 0.014 0.000 0.642 66 A CB -1.450 17.545 19.000 -0.008 0.000 0.816 66 A HN 0.554 nan 8.150 nan 0.000 0.453 67 A N -0.300 122.495 122.820 -0.042 0.000 1.825 67 A HA 0.193 4.513 4.320 -0.000 0.000 0.214 67 A C 2.583 180.185 177.584 0.029 0.000 1.206 67 A CA 2.318 54.289 52.037 -0.110 0.000 0.609 67 A CB -1.393 17.354 19.000 -0.422 0.000 0.851 67 A HN 1.277 nan 8.150 nan 0.000 0.445 68 A N -0.565 122.287 122.820 0.053 0.000 1.986 68 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 68 A C 2.160 179.715 177.584 -0.048 0.000 1.171 68 A CA 2.498 54.459 52.037 -0.127 0.000 0.640 68 A CB -0.523 18.216 19.000 -0.435 0.000 0.811 68 A HN 0.497 nan 8.150 nan 0.000 0.451 69 R N -0.283 120.216 120.500 -0.002 0.000 2.082 69 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 69 R C 2.305 178.604 176.300 -0.000 0.000 1.136 69 R CA 2.355 58.461 56.100 0.010 0.000 0.935 69 R CB -0.891 29.422 30.300 0.022 0.000 0.842 69 R HN 0.517 nan 8.270 nan 0.000 0.430 70 Q N -0.020 119.777 119.800 -0.005 0.000 2.096 70 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 70 Q C 1.179 177.177 176.000 -0.002 0.000 0.982 70 Q CA 2.115 57.913 55.803 -0.008 0.000 0.850 70 Q CB -0.318 28.408 28.738 -0.019 0.000 0.901 70 Q HN 0.450 nan 8.270 nan 0.000 0.422 71 N N -2.088 116.614 118.700 0.004 0.000 2.075 71 N HA 0.088 4.828 4.740 -0.000 0.000 0.192 71 N C 1.078 176.578 175.510 -0.017 0.000 1.081 71 N CA 1.410 54.460 53.050 0.000 0.000 0.985 71 N CB -0.439 38.054 38.487 0.010 0.000 1.154 71 N HN 0.262 nan 8.380 nan 0.000 0.484 72 G N -1.392 107.385 108.800 -0.039 0.000 2.748 72 G HA2 0.277 4.237 3.960 -0.000 0.000 0.204 72 G HA3 0.277 4.237 3.960 -0.000 0.000 0.204 72 G C -0.012 174.875 174.900 -0.022 0.000 1.095 72 G CA 0.191 45.274 45.100 -0.029 0.000 0.775 72 G HN 0.287 nan 8.290 nan 0.000 0.531 73 I N 0.388 120.935 120.570 -0.038 0.000 3.264 73 I HA 0.569 4.739 4.170 -0.000 0.000 0.315 73 I C 0.273 176.400 176.117 0.016 0.000 1.154 73 I CA -1.219 60.081 61.300 -0.000 0.000 0.962 73 I CB 2.139 40.157 38.000 0.030 0.000 1.265 73 I HN 0.080 nan 8.210 nan 0.000 0.463 74 S N 2.030 117.769 115.700 0.065 0.000 2.655 74 S HA 0.168 4.638 4.470 -0.000 0.000 0.265 74 S C 0.974 175.688 174.600 0.190 0.000 1.240 74 S CA 0.126 58.395 58.200 0.114 0.000 0.986 74 S CB 0.323 63.591 63.200 0.113 0.000 0.985 74 S HN 0.644 nan 8.310 nan 0.000 0.562 75 Y N 1.730 122.109 120.300 0.132 0.000 2.089 75 Y HA -0.155 4.395 4.550 0.000 0.000 0.282 75 Y C 2.579 178.598 175.900 0.198 0.000 1.139 75 Y CA 2.479 60.708 58.100 0.215 0.000 1.123 75 Y CB -1.078 37.480 38.460 0.163 0.000 0.980 75 Y HN 0.767 nan 8.280 nan 0.000 0.493 76 S N 0.791 116.690 115.700 0.332 0.000 2.401 76 S HA -0.345 4.125 4.470 -0.000 0.000 0.236 76 S C 1.901 176.527 174.600 0.043 0.000 1.058 76 S CA 2.161 60.475 58.200 0.190 0.000 1.151 76 S CB -0.576 62.725 63.200 0.167 0.000 1.049 76 S HN 0.453 nan 8.310 nan 0.000 0.432 77 K N 0.126 120.566 120.400 0.067 0.000 2.057 77 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 77 K C 1.892 178.513 176.600 0.035 0.000 1.049 77 K CA 1.219 57.531 56.287 0.041 0.000 0.931 77 K CB -0.412 32.122 32.500 0.056 0.000 0.714 77 K HN 0.383 nan 8.250 nan 0.000 0.440 78 F N 2.061 121.937 119.950 -0.123 0.000 2.021 78 F HA -0.360 4.167 4.527 -0.000 0.000 0.297 78 F C 2.275 177.945 175.800 -0.216 0.000 1.152 78 F CA 1.393 59.290 58.000 -0.171 0.000 1.201 78 F CB -0.244 38.645 39.000 -0.186 0.000 0.951 78 F HN -0.030 nan 8.300 nan 0.000 0.504 79 I N 1.372 121.592 120.570 -0.583 0.000 2.315 79 I HA -0.338 3.832 4.170 -0.000 0.000 0.251 79 I C 1.127 177.033 176.117 -0.353 0.000 1.125 79 I CA 1.871 62.791 61.300 -0.633 0.000 1.392 79 I CB -1.228 36.420 38.000 -0.587 0.000 1.065 79 I HN 0.390 nan 8.210 nan 0.000 0.424 80 N N 0.365 118.934 118.700 -0.218 0.000 3.254 80 N HA 0.088 4.828 4.740 -0.000 0.000 0.308 80 N C 0.728 176.171 175.510 -0.111 0.000 1.281 80 N CA 0.666 53.642 53.050 -0.123 0.000 1.212 80 N CB -0.047 38.404 38.487 -0.059 0.000 1.478 80 N HN 0.525 nan 8.380 nan 0.000 0.548 81 G N 0.704 109.408 108.800 -0.160 0.000 4.167 81 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.201 81 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.201 81 G C 1.028 175.826 174.900 -0.171 0.000 1.186 81 G CA -0.176 44.849 45.100 -0.126 0.000 0.979 81 G HN 0.275 nan 8.290 nan 0.000 0.460 82 L N 0.714 121.761 121.223 -0.293 0.000 2.191 82 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 82 L C 2.630 179.379 176.870 -0.202 0.000 1.103 82 L CA 1.631 56.287 54.840 -0.307 0.000 0.769 82 L CB -0.176 41.576 42.059 -0.513 0.000 0.908 82 L HN 0.204 nan 8.230 nan 0.000 0.438 83 K N 0.814 121.105 120.400 -0.182 0.000 1.995 83 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 83 K C 2.003 178.549 176.600 -0.089 0.000 1.041 83 K CA 1.324 57.538 56.287 -0.121 0.000 0.942 83 K CB -0.076 32.361 32.500 -0.105 0.000 0.731 83 K HN -0.030 nan 8.250 nan 0.000 0.439 84 K N 0.420 120.771 120.400 -0.083 0.000 2.127 84 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 84 K C 0.494 177.058 176.600 -0.059 0.000 1.047 84 K CA 1.181 57.432 56.287 -0.060 0.000 0.927 84 K CB -0.388 32.081 32.500 -0.052 0.000 0.716 84 K HN 0.231 nan 8.250 nan 0.000 0.450 85 A N 2.509 125.284 122.820 -0.074 0.000 2.899 85 A HA 0.058 4.378 4.320 -0.000 0.000 0.287 85 A C 0.119 177.663 177.584 -0.066 0.000 1.715 85 A CA 0.026 52.023 52.037 -0.068 0.000 1.393 85 A CB -0.382 18.569 19.000 -0.082 0.000 1.070 85 A HN 0.223 nan 8.150 nan 0.000 0.587 86 S N 2.302 117.971 115.700 -0.051 0.000 3.551 86 S HA 0.048 4.518 4.470 -0.000 0.000 0.425 86 S C 1.165 175.735 174.600 -0.050 0.000 1.149 86 S CA 0.651 58.824 58.200 -0.045 0.000 0.912 86 S CB -1.011 62.169 63.200 -0.034 0.000 0.641 86 S HN 1.844 nan 8.310 nan 0.000 0.481 87 V N 3.136 123.020 119.914 -0.050 0.000 0.691 87 V HA -0.327 3.793 4.120 -0.000 0.000 0.092 87 V C 0.744 176.800 176.094 -0.063 0.000 0.772 87 V CA 1.594 63.865 62.300 -0.050 0.000 3.097 87 V CB -1.597 30.203 31.823 -0.037 0.000 0.183 87 V HN 1.613 nan 8.190 nan 0.000 0.070 88 E N -0.202 119.966 120.200 -0.054 0.000 3.117 88 E HA -0.201 4.149 4.350 -0.000 0.000 0.156 88 E C 0.032 176.589 176.600 -0.072 0.000 1.699 88 E CA 0.777 57.141 56.400 -0.060 0.000 0.728 88 E CB -0.847 28.809 29.700 -0.072 0.000 1.091 88 E HN 0.654 nan 8.360 nan 0.000 0.369 89 I N 3.098 123.634 120.570 -0.056 0.000 2.405 89 I HA -0.111 4.059 4.170 -0.000 0.000 0.236 89 I C 1.198 177.282 176.117 -0.055 0.000 1.071 89 I CA 1.767 63.034 61.300 -0.055 0.000 1.398 89 I CB -1.513 36.463 38.000 -0.039 0.000 1.162 89 I HN 0.688 nan 8.210 nan 0.000 0.432 90 D N 2.085 122.457 120.400 -0.047 0.000 2.720 90 D HA -0.277 4.363 4.640 -0.000 0.000 0.229 90 D C 0.555 176.812 176.300 -0.071 0.000 1.198 90 D CA 0.605 54.576 54.000 -0.050 0.000 0.639 90 D CB -1.133 39.649 40.800 -0.030 0.000 1.003 90 D HN 0.341 nan 8.370 nan 0.000 0.411 91 R N 0.204 120.656 120.500 -0.080 0.000 3.309 91 R HA -0.288 4.052 4.340 -0.000 0.000 0.649 91 R C 1.440 177.685 176.300 -0.091 0.000 0.241 91 R CA 2.388 58.423 56.100 -0.107 0.000 1.994 91 R CB -0.835 29.329 30.300 -0.228 0.000 0.780 91 R HN 0.538 nan 8.270 nan 0.000 0.651 92 K N -1.541 118.743 120.400 -0.194 0.000 2.574 92 K HA 0.292 4.612 4.320 -0.000 0.000 0.215 92 K C 1.678 177.973 176.600 -0.509 0.000 1.485 92 K CA 0.506 56.744 56.287 -0.082 0.000 1.006 92 K CB 0.468 33.116 32.500 0.247 0.000 1.254 92 K HN 0.422 nan 8.250 nan 0.000 0.580 93 I N 1.128 121.006 120.570 -1.154 0.000 2.406 93 I HA -0.103 4.067 4.170 -0.000 0.000 0.249 93 I C 1.253 176.977 176.117 -0.656 0.000 1.122 93 I CA 0.808 61.126 61.300 -1.635 0.000 1.431 93 I CB 0.313 37.284 38.000 -1.716 0.000 1.087 93 I HN 0.099 nan 8.210 nan 0.000 0.424 94 L N 1.263 122.238 121.223 -0.415 0.000 2.552 94 L HA 0.092 4.432 4.340 -0.000 0.000 0.227 94 L C 2.130 178.937 176.870 -0.106 0.000 1.146 94 L CA 1.166 55.888 54.840 -0.196 0.000 0.858 94 L CB -1.056 40.922 42.059 -0.135 0.000 0.969 94 L HN 0.306 nan 8.230 nan 0.000 0.451 95 A N -0.284 122.463 122.820 -0.122 0.000 2.359 95 A HA -0.019 4.301 4.320 -0.000 0.000 0.240 95 A C 1.404 178.976 177.584 -0.020 0.000 1.306 95 A CA 0.288 52.348 52.037 0.038 0.000 0.898 95 A CB -0.498 18.586 19.000 0.140 0.000 0.956 95 A HN 0.480 nan 8.150 nan 0.000 0.497 96 D N 0.332 120.669 120.400 -0.105 0.000 2.355 96 D HA -0.108 4.532 4.640 -0.000 0.000 0.218 96 D C 1.037 177.221 176.300 -0.193 0.000 1.004 96 D CA 0.202 54.115 54.000 -0.145 0.000 0.880 96 D CB -0.633 40.110 40.800 -0.095 0.000 0.911 96 D HN 0.673 nan 8.370 nan 0.000 0.528 97 I N -2.421 118.110 120.570 -0.065 0.000 3.330 97 I HA 0.346 4.516 4.170 -0.000 0.000 0.299 97 I C 0.545 176.575 176.117 -0.145 0.000 1.142 97 I CA -0.042 61.248 61.300 -0.017 0.000 1.406 97 I CB -0.609 37.451 38.000 0.101 0.000 1.085 97 I HN 0.004 nan 8.210 nan 0.000 0.589 98 A N 1.197 123.777 122.820 -0.400 0.000 2.605 98 A HA 0.552 4.872 4.320 -0.000 0.000 0.292 98 A C 0.964 178.236 177.584 -0.521 0.000 1.055 98 A CA -0.103 51.549 52.037 -0.641 0.000 0.969 98 A CB 0.345 18.668 19.000 -1.127 0.000 1.236 98 A HN 0.354 nan 8.150 nan 0.000 0.534 99 V N -1.824 117.723 119.914 -0.610 0.000 3.229 99 V HA 0.359 4.479 4.120 -0.000 0.000 0.239 99 V C 0.106 175.819 176.094 -0.635 0.000 1.390 99 V CA 0.473 62.319 62.300 -0.758 0.000 1.231 99 V CB -0.246 30.805 31.823 -1.287 0.000 1.025 99 V HN 0.379 nan 8.190 nan 0.000 0.461 100 F N -0.254 119.665 119.950 -0.051 0.000 2.598 100 F HA 0.677 5.204 4.527 -0.000 0.000 0.327 100 F C 0.575 176.363 175.800 -0.020 0.000 1.057 100 F CA -0.884 57.099 58.000 -0.028 0.000 0.957 100 F CB 0.908 39.894 39.000 -0.022 0.000 1.278 100 F HN -0.090 nan 8.300 nan 0.000 0.484 101 D N 0.465 120.964 120.400 0.164 0.000 2.837 101 D HA -0.212 4.428 4.640 -0.000 0.000 0.230 101 D C 1.178 177.518 176.300 0.067 0.000 1.152 101 D CA 0.934 54.998 54.000 0.107 0.000 0.736 101 D CB -0.545 40.327 40.800 0.121 0.000 1.084 101 D HN 0.691 nan 8.370 nan 0.000 0.429 102 K N -0.452 119.965 120.400 0.028 0.000 2.209 102 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 102 K C 1.811 178.441 176.600 0.051 0.000 1.048 102 K CA 1.487 57.769 56.287 -0.008 0.000 0.940 102 K CB 0.137 32.618 32.500 -0.033 0.000 0.729 102 K HN 0.206 nan 8.250 nan 0.000 0.451 103 V N 1.170 121.118 119.914 0.057 0.000 2.307 103 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 103 V C 1.664 177.808 176.094 0.084 0.000 1.045 103 V CA 1.424 63.759 62.300 0.059 0.000 1.024 103 V CB -0.942 30.909 31.823 0.047 0.000 0.651 103 V HN 0.460 nan 8.190 nan 0.000 0.449 104 A N -1.293 121.586 122.820 0.099 0.000 2.261 104 A HA 0.364 4.684 4.320 -0.000 0.000 0.275 104 A C 1.092 178.815 177.584 0.232 0.000 1.246 104 A CA 0.515 52.626 52.037 0.124 0.000 0.810 104 A CB -0.340 18.729 19.000 0.116 0.000 1.168 104 A HN 0.818 nan 8.150 nan 0.000 0.506 105 F N -2.134 117.827 119.950 0.018 0.000 2.578 105 F HA -0.355 4.172 4.527 -0.000 0.000 0.656 105 F C 1.652 177.459 175.800 0.012 0.000 0.490 105 F CA 3.032 61.048 58.000 0.026 0.000 0.743 105 F CB -1.735 37.262 39.000 -0.005 0.000 1.626 105 F HN 0.547 nan 8.300 nan 0.000 0.260 106 T N 1.023 115.669 114.554 0.153 0.000 2.849 106 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 106 T C 1.905 176.567 174.700 -0.064 0.000 1.066 106 T CA 1.704 63.817 62.100 0.022 0.000 1.130 106 T CB -0.693 68.222 68.868 0.079 0.000 0.864 106 T HN 0.704 nan 8.240 nan 0.000 0.481 107 A N 1.106 123.907 122.820 -0.031 0.000 1.874 107 A HA 0.166 4.486 4.320 -0.000 0.000 0.214 107 A C 2.254 179.801 177.584 -0.063 0.000 1.189 107 A CA 0.731 52.749 52.037 -0.031 0.000 0.615 107 A CB -0.743 18.256 19.000 -0.001 0.000 0.830 107 A HN 0.436 nan 8.150 nan 0.000 0.443 108 L N -0.236 120.932 121.223 -0.092 0.000 2.081 108 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 108 L C 2.543 179.378 176.870 -0.059 0.000 1.080 108 L CA 1.267 56.052 54.840 -0.092 0.000 0.754 108 L CB -0.637 41.355 42.059 -0.112 0.000 0.893 108 L HN 0.261 nan 8.230 nan 0.000 0.433 109 V N -0.011 119.787 119.914 -0.193 0.000 2.220 109 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 109 V C 2.550 178.629 176.094 -0.025 0.000 1.049 109 V CA 2.227 64.451 62.300 -0.127 0.000 1.003 109 V CB -0.533 31.095 31.823 -0.325 0.000 0.634 109 V HN 0.523 nan 8.190 nan 0.000 0.444 110 E N 1.002 121.171 120.200 -0.052 0.000 2.085 110 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 110 E C 1.993 178.581 176.600 -0.021 0.000 0.994 110 E CA 1.837 58.221 56.400 -0.028 0.000 0.801 110 E CB -0.458 29.226 29.700 -0.026 0.000 0.743 110 E HN 0.394 nan 8.360 nan 0.000 0.453 111 K N -0.427 119.957 120.400 -0.028 0.000 2.442 111 K HA -0.024 4.296 4.320 -0.000 0.000 0.199 111 K C 1.311 177.887 176.600 -0.040 0.000 1.044 111 K CA 1.272 57.539 56.287 -0.033 0.000 0.941 111 K CB -0.345 32.131 32.500 -0.040 0.000 0.759 111 K HN 0.266 nan 8.250 nan 0.000 0.472 112 A N -0.841 121.963 122.820 -0.027 0.000 2.026 112 A HA 0.138 4.458 4.320 -0.000 0.000 0.201 112 A C 1.830 179.409 177.584 -0.009 0.000 1.318 112 A CA 0.354 52.368 52.037 -0.039 0.000 0.857 112 A CB -0.225 18.736 19.000 -0.065 0.000 0.939 112 A HN 0.226 nan 8.150 nan 0.000 0.476 113 K N 0.307 120.716 120.400 0.015 0.000 2.218 113 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 113 K C 1.671 178.269 176.600 -0.003 0.000 1.046 113 K CA 1.474 57.769 56.287 0.012 0.000 0.933 113 K CB -0.183 32.320 32.500 0.004 0.000 0.728 113 K HN 0.414 nan 8.250 nan 0.000 0.454 114 A N -0.212 122.602 122.820 -0.010 0.000 2.147 114 A HA 0.246 4.566 4.320 -0.000 0.000 0.211 114 A C 2.055 179.628 177.584 -0.018 0.000 1.160 114 A CA 0.781 52.810 52.037 -0.013 0.000 0.781 114 A CB -0.193 18.799 19.000 -0.014 0.000 0.842 114 A HN 0.355 nan 8.150 nan 0.000 0.475 115 A N -0.588 122.217 122.820 -0.025 0.000 1.978 115 A HA -0.010 4.310 4.320 -0.000 0.000 0.220 115 A C 1.435 179.004 177.584 -0.026 0.000 1.170 115 A CA 1.604 53.622 52.037 -0.032 0.000 0.636 115 A CB -0.279 18.691 19.000 -0.050 0.000 0.810 115 A HN 0.789 nan 8.150 nan 0.000 0.448 116 L N -0.369 120.842 121.223 -0.020 0.000 3.108 116 L HA 0.622 4.962 4.340 -0.000 0.000 0.251 116 L C 0.770 177.635 176.870 -0.009 0.000 1.315 116 L CA -0.292 54.539 54.840 -0.015 0.000 1.048 116 L CB -0.808 41.243 42.059 -0.013 0.000 1.432 116 L HN 0.337 nan 8.230 nan 0.000 0.543 117 A N 0.000 122.814 122.820 -0.010 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 117 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486