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 2i2v_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 -0.006 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 R N 0.507 121.002 120.500 -0.008 0.000 2.827 2 R HA 0.525 4.865 4.340 -0.000 0.000 0.269 2 R C -0.496 175.797 176.300 -0.011 0.000 1.048 2 R CA 0.370 56.464 56.100 -0.010 0.000 1.173 2 R CB 0.563 30.857 30.300 -0.010 0.000 1.070 2 R HN 0.473 nan 8.270 nan 0.000 0.498 3 V N 3.396 123.302 119.914 -0.013 0.000 2.656 3 V HA 0.133 4.253 4.120 -0.000 0.000 0.307 3 V C 0.686 176.769 176.094 -0.020 0.000 1.051 3 V CA -0.796 61.494 62.300 -0.016 0.000 0.893 3 V CB 1.657 33.470 31.823 -0.016 0.000 0.999 3 V HN 0.938 nan 8.190 nan 0.000 0.426 4 K N 3.492 123.880 120.400 -0.021 0.000 1.987 4 K HA -0.218 4.102 4.320 -0.000 0.000 0.232 4 K C 1.026 177.607 176.600 -0.032 0.000 1.034 4 K CA 2.479 58.750 56.287 -0.025 0.000 1.013 4 K CB -0.246 32.238 32.500 -0.027 0.000 0.736 4 K HN 0.618 nan 8.250 nan 0.000 0.446 5 R N -0.238 120.239 120.500 -0.039 0.000 3.267 5 R HA -0.183 4.157 4.340 -0.000 0.000 0.254 5 R C 0.367 176.630 176.300 -0.062 0.000 0.993 5 R CA 0.490 56.560 56.100 -0.050 0.000 0.670 5 R CB -1.744 28.531 30.300 -0.042 0.000 1.125 5 R HN 0.802 nan 8.270 nan 0.000 0.434 6 G N -1.778 106.982 108.800 -0.067 0.000 3.408 6 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.214 6 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.214 6 G C 0.758 175.611 174.900 -0.079 0.000 1.557 6 G CA 0.247 45.304 45.100 -0.073 0.000 0.801 6 G HN 0.215 nan 8.290 nan 0.000 0.883 7 V N 0.412 120.291 119.914 -0.059 0.000 2.270 7 V HA 0.027 4.147 4.120 -0.000 0.000 0.245 7 V C 2.483 178.538 176.094 -0.064 0.000 1.043 7 V CA 1.852 64.120 62.300 -0.053 0.000 1.014 7 V CB -0.769 31.033 31.823 -0.036 0.000 0.645 7 V HN 0.231 nan 8.190 nan 0.000 0.447 8 I N 1.494 122.026 120.570 -0.064 0.000 2.756 8 I HA 0.119 4.289 4.170 -0.000 0.000 0.262 8 I C 2.204 178.255 176.117 -0.110 0.000 1.225 8 I CA 0.867 62.128 61.300 -0.066 0.000 1.472 8 I CB -0.822 37.149 38.000 -0.049 0.000 1.094 8 I HN 0.359 nan 8.210 nan 0.000 0.454 9 A N 2.002 124.730 122.820 -0.154 0.000 1.823 9 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 9 A C 2.009 179.355 177.584 -0.398 0.000 1.227 9 A CA 1.569 53.437 52.037 -0.282 0.000 0.616 9 A CB -0.835 18.003 19.000 -0.270 0.000 0.874 9 A HN 0.566 nan 8.150 nan 0.000 0.455 10 R N -0.019 120.289 120.500 -0.320 0.000 3.441 10 R HA 0.448 4.788 4.340 -0.000 0.000 0.225 10 R C 0.647 176.902 176.300 -0.074 0.000 1.756 10 R CA 0.870 56.849 56.100 -0.202 0.000 1.504 10 R CB -0.400 29.852 30.300 -0.081 0.000 1.183 10 R HN 0.317 nan 8.270 nan 0.000 0.567 11 A N 1.199 123.968 122.820 -0.085 0.000 2.074 11 A HA 0.048 4.368 4.320 -0.000 0.000 0.200 11 A C 1.930 179.508 177.584 -0.010 0.000 1.335 11 A CA -0.148 51.868 52.037 -0.034 0.000 0.922 11 A CB 0.048 19.024 19.000 -0.039 0.000 0.972 11 A HN 0.501 nan 8.150 nan 0.000 0.475 12 R N -1.354 119.128 120.500 -0.030 0.000 2.280 12 R HA 0.198 4.538 4.340 -0.000 0.000 0.195 12 R C 1.352 177.706 176.300 0.091 0.000 0.935 12 R CA 0.906 57.022 56.100 0.026 0.000 1.033 12 R CB -0.593 29.715 30.300 0.013 0.000 0.964 12 R HN 0.638 nan 8.270 nan 0.000 0.489 13 H N 0.570 119.553 119.070 -0.145 0.000 2.448 13 H HA 0.123 4.679 4.556 -0.000 0.000 0.292 13 H C 1.351 176.643 175.328 -0.059 0.000 1.035 13 H CA 0.756 56.643 56.048 -0.268 0.000 1.349 13 H CB 0.441 29.973 29.762 -0.385 0.000 1.425 13 H HN 0.173 nan 8.280 nan 0.000 0.539 14 K N 0.866 121.321 120.400 0.092 0.000 2.103 14 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 14 K C 2.143 178.779 176.600 0.061 0.000 1.052 14 K CA 0.535 56.859 56.287 0.062 0.000 0.945 14 K CB 0.181 32.702 32.500 0.035 0.000 0.722 14 K HN 0.097 nan 8.250 nan 0.000 0.443 15 K N 1.093 121.533 120.400 0.066 0.000 1.987 15 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 15 K C 1.966 178.608 176.600 0.069 0.000 1.051 15 K CA 1.805 58.127 56.287 0.058 0.000 0.942 15 K CB -0.180 32.360 32.500 0.066 0.000 0.722 15 K HN -0.064 nan 8.250 nan 0.000 0.444 16 I N 1.235 121.882 120.570 0.129 0.000 2.099 16 I HA -0.249 3.921 4.170 -0.000 0.000 0.239 16 I C 1.396 177.577 176.117 0.107 0.000 1.066 16 I CA 0.758 62.141 61.300 0.140 0.000 1.324 16 I CB -0.454 37.765 38.000 0.364 0.000 1.037 16 I HN 0.210 nan 8.210 nan 0.000 0.401 17 L N 1.458 122.765 121.223 0.140 0.000 2.436 17 L HA 0.016 4.356 4.340 -0.000 0.000 0.244 17 L C 1.030 177.914 176.870 0.023 0.000 1.396 17 L CA 1.019 55.910 54.840 0.086 0.000 1.217 17 L CB -1.293 40.825 42.059 0.099 0.000 1.420 17 L HN 0.283 nan 8.230 nan 0.000 0.434 18 K N -0.421 119.969 120.400 -0.016 0.000 2.644 18 K HA 0.044 4.364 4.320 -0.000 0.000 0.156 18 K C 0.960 177.504 176.600 -0.093 0.000 1.957 18 K CA 0.111 56.372 56.287 -0.044 0.000 1.331 18 K CB 0.018 32.509 32.500 -0.015 0.000 2.145 18 K HN 0.446 nan 8.250 nan 0.000 0.574 19 Q N 0.255 120.006 119.800 -0.082 0.000 2.482 19 Q HA 0.159 4.499 4.340 -0.000 0.000 0.209 19 Q C 1.216 177.054 176.000 -0.269 0.000 0.961 19 Q CA 0.779 56.518 55.803 -0.107 0.000 0.945 19 Q CB 0.652 29.365 28.738 -0.041 0.000 1.012 19 Q HN 0.315 nan 8.270 nan 0.000 0.515 20 A N 0.547 123.162 122.820 -0.341 0.000 2.303 20 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 20 A C 0.414 177.494 177.584 -0.840 0.000 1.205 20 A CA -0.208 51.392 52.037 -0.729 0.000 0.875 20 A CB 0.341 19.246 19.000 -0.157 0.000 0.910 20 A HN -0.063 nan 8.150 nan 0.000 0.501 21 K N 0.568 120.698 120.400 -0.451 0.000 2.437 21 K HA 0.192 4.512 4.320 -0.000 0.000 0.277 21 K C 1.078 177.501 176.600 -0.294 0.000 1.073 21 K CA 1.103 57.225 56.287 -0.274 0.000 1.105 21 K CB -0.101 32.306 32.500 -0.155 0.000 0.881 21 K HN 0.827 nan 8.250 nan 0.000 0.475 22 G N 3.039 111.755 108.800 -0.140 0.000 2.184 22 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.206 22 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.206 22 G C -0.163 174.851 174.900 0.191 0.000 0.995 22 G CA -0.433 44.669 45.100 0.004 0.000 0.651 22 G HN 0.595 nan 8.290 nan 0.000 0.511 23 Y N 0.122 120.450 120.300 0.047 0.000 2.335 23 Y HA 0.476 5.026 4.550 -0.000 0.000 0.331 23 Y C 0.948 176.890 175.900 0.071 0.000 1.094 23 Y CA -1.386 56.750 58.100 0.060 0.000 1.253 23 Y CB 0.654 39.133 38.460 0.032 0.000 1.203 23 Y HN 0.226 nan 8.280 nan 0.000 0.508 24 Y N 2.986 123.385 120.300 0.165 0.000 2.480 24 Y HA 0.368 4.918 4.550 -0.000 0.000 0.338 24 Y C 0.679 176.626 175.900 0.078 0.000 1.220 24 Y CA 0.738 58.892 58.100 0.090 0.000 1.430 24 Y CB 0.208 38.700 38.460 0.052 0.000 1.311 24 Y HN 0.864 nan 8.280 nan 0.000 0.575 25 G N 2.829 110.910 108.800 -1.198 0.000 2.698 25 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.233 25 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.233 25 G C 0.660 175.368 174.900 -0.321 0.000 1.352 25 G CA 0.038 44.602 45.100 -0.894 0.000 0.879 25 G HN 1.601 nan 8.290 nan 0.000 0.567 26 A N -0.511 122.183 122.820 -0.209 0.000 2.186 26 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 26 A C 2.352 179.914 177.584 -0.037 0.000 1.159 26 A CA 2.074 54.055 52.037 -0.092 0.000 0.680 26 A CB -0.397 18.564 19.000 -0.066 0.000 0.787 26 A HN 0.690 nan 8.150 nan 0.000 0.467 27 R N 0.085 120.567 120.500 -0.030 0.000 2.211 27 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 27 R C 2.018 178.412 176.300 0.156 0.000 1.144 27 R CA 1.699 57.849 56.100 0.084 0.000 0.992 27 R CB -0.201 30.169 30.300 0.116 0.000 0.869 27 R HN 0.776 nan 8.270 nan 0.000 0.462 28 S N -0.285 115.458 115.700 0.071 0.000 2.527 28 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 28 S C 0.582 175.187 174.600 0.008 0.000 1.059 28 S CA -0.511 57.706 58.200 0.028 0.000 0.919 28 S CB 0.287 63.494 63.200 0.011 0.000 0.805 28 S HN 0.208 nan 8.310 nan 0.000 0.500 29 R N 1.006 121.507 120.500 0.001 0.000 2.337 29 R HA 0.850 5.190 4.340 -0.000 0.000 0.319 29 R C -0.835 175.471 176.300 0.010 0.000 0.954 29 R CA -0.537 55.565 56.100 0.003 0.000 0.840 29 R CB 1.539 31.833 30.300 -0.009 0.000 1.164 29 R HN 0.148 nan 8.270 nan 0.000 0.472 30 V N 2.052 121.985 119.914 0.032 0.000 2.694 30 V HA -0.151 3.969 4.120 -0.000 0.000 0.318 30 V C -1.482 174.671 176.094 0.097 0.000 1.994 30 V CA -0.166 62.161 62.300 0.045 0.000 0.870 30 V CB 0.116 31.949 31.823 0.017 0.000 1.150 30 V HN 0.789 nan 8.190 nan 0.000 0.304 31 Y N 0.411 120.663 120.300 -0.081 0.000 3.280 31 Y HA 0.469 5.019 4.550 -0.000 0.000 0.195 31 Y C 2.121 177.990 175.900 -0.051 0.000 0.916 31 Y CA 1.579 59.600 58.100 -0.133 0.000 1.655 31 Y CB -0.259 37.964 38.460 -0.395 0.000 1.472 31 Y HN 0.585 nan 8.280 nan 0.000 0.384 32 R N 0.434 120.723 120.500 -0.351 0.000 2.179 32 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 32 R C 1.282 177.447 176.300 -0.226 0.000 1.119 32 R CA 2.755 58.623 56.100 -0.386 0.000 0.915 32 R CB -1.341 28.857 30.300 -0.170 0.000 0.870 32 R HN 0.351 nan 8.270 nan 0.000 0.432 33 V N -2.464 117.386 119.914 -0.106 0.000 3.099 33 V HA 0.522 4.642 4.120 -0.000 0.000 0.387 33 V C 0.387 176.479 176.094 -0.004 0.000 1.358 33 V CA 0.618 62.890 62.300 -0.047 0.000 1.528 33 V CB 0.318 32.120 31.823 -0.036 0.000 1.342 33 V HN 0.369 nan 8.190 nan 0.000 0.513 34 A N -0.677 122.147 122.820 0.007 0.000 2.631 34 A HA 0.497 4.817 4.320 -0.000 0.000 0.258 34 A C 0.622 178.263 177.584 0.096 0.000 1.027 34 A CA 0.248 52.334 52.037 0.082 0.000 1.015 34 A CB 0.052 19.102 19.000 0.083 0.000 1.206 34 A HN 0.568 nan 8.150 nan 0.000 0.556 35 F N 0.254 120.113 119.950 -0.152 0.000 2.549 35 F HA 0.171 4.698 4.527 -0.000 0.000 0.275 35 F C 1.816 177.554 175.800 -0.103 0.000 0.990 35 F CA 1.201 59.099 58.000 -0.170 0.000 1.274 35 F CB 0.262 38.998 39.000 -0.440 0.000 1.064 35 F HN 0.169 nan 8.300 nan 0.000 0.715 36 Q N 0.569 120.479 119.800 0.183 0.000 2.500 36 Q HA -0.001 4.339 4.340 -0.000 0.000 0.213 36 Q C 1.923 177.913 176.000 -0.017 0.000 0.974 36 Q CA 0.924 56.777 55.803 0.083 0.000 0.918 36 Q CB -0.162 28.601 28.738 0.041 0.000 0.980 36 Q HN 0.505 nan 8.270 nan 0.000 0.505 37 A N 0.218 123.034 122.820 -0.006 0.000 1.871 37 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 37 A C 2.248 179.831 177.584 -0.001 0.000 1.207 37 A CA 0.474 52.492 52.037 -0.033 0.000 0.620 37 A CB -0.422 18.609 19.000 0.051 0.000 0.860 37 A HN 0.169 nan 8.150 nan 0.000 0.450 38 V N 1.139 121.079 119.914 0.044 0.000 2.392 38 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 38 V C 2.432 178.466 176.094 -0.100 0.000 1.059 38 V CA 1.675 63.985 62.300 0.016 0.000 1.051 38 V CB -0.785 30.964 31.823 -0.123 0.000 0.658 38 V HN 0.470 nan 8.190 nan 0.000 0.455 39 I N -0.212 120.238 120.570 -0.199 0.000 2.039 39 I HA -0.222 3.948 4.170 -0.000 0.000 0.233 39 I C 2.610 178.635 176.117 -0.154 0.000 1.040 39 I CA 1.728 62.915 61.300 -0.189 0.000 1.308 39 I CB -1.175 36.732 38.000 -0.155 0.000 1.035 39 I HN 0.281 nan 8.210 nan 0.000 0.392 40 K N 0.797 121.086 120.400 -0.184 0.000 2.144 40 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 40 K C 2.074 178.559 176.600 -0.191 0.000 1.047 40 K CA 1.711 57.805 56.287 -0.321 0.000 0.927 40 K CB -0.677 31.653 32.500 -0.284 0.000 0.716 40 K HN 0.458 nan 8.250 nan 0.000 0.454 41 A N 0.503 123.305 122.820 -0.030 0.000 1.851 41 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 41 A C 2.512 180.144 177.584 0.079 0.000 1.195 41 A CA 2.407 54.498 52.037 0.089 0.000 0.622 41 A CB -1.211 17.869 19.000 0.133 0.000 0.831 41 A HN 0.409 nan 8.150 nan 0.000 0.444 42 G N -1.071 107.739 108.800 0.017 0.000 2.421 42 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 42 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 42 G C 1.613 176.540 174.900 0.045 0.000 1.171 42 G CA 1.011 46.127 45.100 0.027 0.000 0.775 42 G HN 0.649 nan 8.290 nan 0.000 0.543 43 Q N -0.522 119.251 119.800 -0.045 0.000 2.045 43 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 43 Q C 2.350 178.388 176.000 0.063 0.000 0.991 43 Q CA 1.676 57.445 55.803 -0.056 0.000 0.851 43 Q CB -0.419 28.188 28.738 -0.218 0.000 0.911 43 Q HN 0.711 nan 8.270 nan 0.000 0.418 44 Y N 0.411 120.734 120.300 0.039 0.000 2.145 44 Y HA -0.292 4.258 4.550 -0.000 0.000 0.286 44 Y C 2.651 178.577 175.900 0.043 0.000 1.145 44 Y CA 0.324 58.441 58.100 0.028 0.000 1.148 44 Y CB -0.249 38.209 38.460 -0.002 0.000 0.981 44 Y HN 0.210 nan 8.280 nan 0.000 0.507 45 A N 0.008 122.963 122.820 0.225 0.000 1.859 45 A HA -0.336 3.984 4.320 -0.000 0.000 0.217 45 A C 1.983 179.651 177.584 0.139 0.000 1.198 45 A CA 2.038 54.163 52.037 0.147 0.000 0.629 45 A CB -1.605 17.472 19.000 0.128 0.000 0.830 45 A HN 0.640 nan 8.150 nan 0.000 0.446 46 Y N 0.343 120.671 120.300 0.047 0.000 2.193 46 Y HA -0.254 4.296 4.550 -0.000 0.000 0.285 46 Y C 2.555 178.477 175.900 0.036 0.000 1.166 46 Y CA 2.338 60.457 58.100 0.032 0.000 1.181 46 Y CB -0.236 38.234 38.460 0.016 0.000 0.976 46 Y HN 0.346 nan 8.280 nan 0.000 0.520 47 R N 0.079 120.665 120.500 0.143 0.000 2.056 47 R HA -0.140 4.200 4.340 -0.000 0.000 0.227 47 R C 1.646 177.938 176.300 -0.014 0.000 1.149 47 R CA 1.877 58.019 56.100 0.069 0.000 0.937 47 R CB -0.483 29.915 30.300 0.163 0.000 0.835 47 R HN 0.241 nan 8.270 nan 0.000 0.430 48 D N 0.167 120.578 120.400 0.018 0.000 2.351 48 D HA -0.136 4.504 4.640 -0.000 0.000 0.216 48 D C 1.800 178.070 176.300 -0.051 0.000 0.968 48 D CA 0.692 54.674 54.000 -0.031 0.000 0.899 48 D CB -0.156 40.625 40.800 -0.031 0.000 0.907 48 D HN 0.134 nan 8.370 nan 0.000 0.514 49 R N 0.461 120.925 120.500 -0.060 0.000 2.152 49 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 49 R C 1.764 178.011 176.300 -0.088 0.000 1.117 49 R CA 1.199 57.256 56.100 -0.072 0.000 0.981 49 R CB 0.156 30.384 30.300 -0.120 0.000 0.870 49 R HN 0.016 nan 8.270 nan 0.000 0.451 50 R N -0.755 119.674 120.500 -0.118 0.000 2.087 50 R HA 0.144 4.484 4.340 -0.000 0.000 0.216 50 R C 2.112 178.366 176.300 -0.077 0.000 1.114 50 R CA 0.985 57.026 56.100 -0.098 0.000 1.002 50 R CB -0.250 29.979 30.300 -0.119 0.000 0.903 50 R HN 0.237 nan 8.270 nan 0.000 0.445 51 Q N 0.415 120.165 119.800 -0.083 0.000 2.376 51 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 51 Q C 1.912 177.829 176.000 -0.138 0.000 0.986 51 Q CA 1.142 56.885 55.803 -0.101 0.000 0.886 51 Q CB -0.141 28.537 28.738 -0.100 0.000 0.927 51 Q HN 0.263 nan 8.270 nan 0.000 0.457 52 R N 1.534 121.967 120.500 -0.113 0.000 2.082 52 R HA -0.133 4.207 4.340 -0.000 0.000 0.228 52 R C 1.905 178.155 176.300 -0.083 0.000 1.140 52 R CA 1.589 57.613 56.100 -0.127 0.000 0.920 52 R CB -0.031 30.268 30.300 -0.002 0.000 0.828 52 R HN 0.099 nan 8.270 nan 0.000 0.430 53 K N 0.639 121.043 120.400 0.007 0.000 2.585 53 K HA -0.131 4.189 4.320 -0.000 0.000 0.194 53 K C 1.626 178.182 176.600 -0.074 0.000 1.037 53 K CA 0.998 57.297 56.287 0.019 0.000 0.964 53 K CB -0.071 32.463 32.500 0.056 0.000 0.787 53 K HN 0.297 nan 8.250 nan 0.000 0.488 54 R N 0.936 121.368 120.500 -0.113 0.000 2.090 54 R HA 0.034 4.374 4.340 -0.000 0.000 0.219 54 R C 1.981 178.168 176.300 -0.189 0.000 1.100 54 R CA 0.899 56.923 56.100 -0.126 0.000 0.991 54 R CB 0.068 30.303 30.300 -0.109 0.000 0.893 54 R HN 0.377 nan 8.270 nan 0.000 0.443 55 Q N -0.925 118.714 119.800 -0.269 0.000 2.402 55 Q HA 0.077 4.417 4.340 -0.000 0.000 0.206 55 Q C 1.378 177.127 176.000 -0.418 0.000 0.919 55 Q CA 0.624 56.227 55.803 -0.333 0.000 0.923 55 Q CB 0.331 28.838 28.738 -0.385 0.000 1.048 55 Q HN 0.294 nan 8.270 nan 0.000 0.515 56 F N 0.619 120.271 119.950 -0.496 0.000 2.262 56 F HA 0.056 4.583 4.527 -0.000 0.000 0.292 56 F C 2.181 177.054 175.800 -1.544 0.000 1.081 56 F CA 0.088 57.532 58.000 -0.928 0.000 1.355 56 F CB 0.376 38.877 39.000 -0.831 0.000 1.069 56 F HN -0.104 nan 8.300 nan 0.000 0.506 57 R N 0.628 120.601 120.500 -0.879 0.000 2.346 57 R HA -0.069 4.271 4.340 -0.000 0.000 0.208 57 R C 1.182 177.364 176.300 -0.197 0.000 1.052 57 R CA 0.434 56.239 56.100 -0.492 0.000 1.116 57 R CB -0.030 30.212 30.300 -0.097 0.000 1.003 57 R HN 0.445 nan 8.270 nan 0.000 0.482 58 Q N -1.038 118.587 119.800 -0.290 0.000 2.631 58 Q HA 0.132 4.472 4.340 -0.000 0.000 0.220 58 Q C 1.818 177.745 176.000 -0.122 0.000 0.819 58 Q CA -0.246 55.459 55.803 -0.163 0.000 0.914 58 Q CB 0.191 28.824 28.738 -0.174 0.000 1.248 58 Q HN 0.273 nan 8.270 nan 0.000 0.629 59 L N 0.450 121.566 121.223 -0.179 0.000 2.021 59 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 59 L C 1.975 178.900 176.870 0.091 0.000 1.074 59 L CA 1.566 56.372 54.840 -0.056 0.000 0.760 59 L CB -0.342 41.713 42.059 -0.006 0.000 0.889 59 L HN 0.478 nan 8.230 nan 0.000 0.433 60 W N 0.135 121.493 121.300 0.097 0.000 2.311 60 W HA -0.243 4.417 4.660 -0.000 0.000 0.326 60 W C 2.495 179.061 176.519 0.079 0.000 1.239 60 W CA 0.798 58.192 57.345 0.081 0.000 1.258 60 W CB -1.397 28.120 29.460 0.096 0.000 1.165 60 W HN 0.140 nan 8.180 nan 0.000 0.466 61 I N 0.797 121.549 120.570 0.304 0.000 2.145 61 I HA -0.393 3.777 4.170 -0.000 0.000 0.244 61 I C 2.627 178.768 176.117 0.040 0.000 1.075 61 I CA 2.057 63.425 61.300 0.112 0.000 1.332 61 I CB -1.201 36.706 38.000 -0.155 0.000 1.033 61 I HN -0.080 nan 8.210 nan 0.000 0.410 62 A N 1.572 124.400 122.820 0.013 0.000 1.954 62 A HA -0.304 4.016 4.320 -0.000 0.000 0.222 62 A C 2.282 179.885 177.584 0.031 0.000 1.199 62 A CA 2.841 54.877 52.037 -0.002 0.000 0.657 62 A CB -0.758 18.238 19.000 -0.007 0.000 0.823 62 A HN 0.666 nan 8.150 nan 0.000 0.463 63 R N -1.783 118.758 120.500 0.069 0.000 2.225 63 R HA 0.272 4.612 4.340 -0.000 0.000 0.194 63 R C 1.633 177.972 176.300 0.064 0.000 0.957 63 R CA 0.464 56.588 56.100 0.039 0.000 1.042 63 R CB -0.317 29.984 30.300 0.001 0.000 1.004 63 R HN 0.324 nan 8.270 nan 0.000 0.509 64 I N 2.701 123.378 120.570 0.178 0.000 2.194 64 I HA -0.273 3.897 4.170 -0.000 0.000 0.246 64 I C 1.954 178.264 176.117 0.321 0.000 1.093 64 I CA 1.664 63.146 61.300 0.304 0.000 1.355 64 I CB -1.417 36.912 38.000 0.549 0.000 1.046 64 I HN 0.338 nan 8.210 nan 0.000 0.413 65 N N 1.264 120.163 118.700 0.332 0.000 2.062 65 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 65 N C 1.952 177.535 175.510 0.122 0.000 1.042 65 N CA 1.922 55.141 53.050 0.281 0.000 0.845 65 N CB -0.191 38.412 38.487 0.193 0.000 1.024 65 N HN 0.255 nan 8.380 nan 0.000 0.424 66 A N 0.367 123.227 122.820 0.067 0.000 1.958 66 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 66 A C 2.318 179.894 177.584 -0.013 0.000 1.178 66 A CA 2.299 54.345 52.037 0.015 0.000 0.642 66 A CB -1.469 17.527 19.000 -0.007 0.000 0.816 66 A HN 0.554 nan 8.150 nan 0.000 0.453 67 A N -0.305 122.492 122.820 -0.039 0.000 1.825 67 A HA 0.185 4.505 4.320 -0.000 0.000 0.214 67 A C 2.586 180.192 177.584 0.037 0.000 1.206 67 A CA 2.360 54.336 52.037 -0.102 0.000 0.609 67 A CB -1.398 17.354 19.000 -0.414 0.000 0.851 67 A HN 1.286 nan 8.150 nan 0.000 0.445 68 A N -0.585 122.270 122.820 0.060 0.000 1.986 68 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 68 A C 2.160 179.717 177.584 -0.046 0.000 1.171 68 A CA 2.504 54.468 52.037 -0.122 0.000 0.640 68 A CB -0.524 18.223 19.000 -0.422 0.000 0.811 68 A HN 0.495 nan 8.150 nan 0.000 0.451 69 R N -0.288 120.212 120.500 0.001 0.000 2.082 69 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 69 R C 2.306 178.606 176.300 0.001 0.000 1.136 69 R CA 2.356 58.463 56.100 0.011 0.000 0.935 69 R CB -0.895 29.419 30.300 0.023 0.000 0.842 69 R HN 0.523 nan 8.270 nan 0.000 0.430 70 Q N -0.016 119.782 119.800 -0.003 0.000 2.096 70 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 70 Q C 1.221 177.221 176.000 -0.001 0.000 0.982 70 Q CA 2.140 57.939 55.803 -0.006 0.000 0.850 70 Q CB -0.330 28.398 28.738 -0.016 0.000 0.901 70 Q HN 0.450 nan 8.270 nan 0.000 0.422 71 N N -2.075 116.629 118.700 0.005 0.000 2.075 71 N HA 0.071 4.811 4.740 -0.000 0.000 0.192 71 N C 1.082 176.581 175.510 -0.018 0.000 1.081 71 N CA 1.483 54.533 53.050 -0.000 0.000 0.985 71 N CB -0.444 38.047 38.487 0.006 0.000 1.154 71 N HN 0.272 nan 8.380 nan 0.000 0.484 72 G N -1.443 107.333 108.800 -0.041 0.000 2.748 72 G HA2 0.282 4.242 3.960 -0.000 0.000 0.204 72 G HA3 0.282 4.242 3.960 -0.000 0.000 0.204 72 G C -0.040 174.846 174.900 -0.023 0.000 1.095 72 G CA 0.164 45.246 45.100 -0.030 0.000 0.775 72 G HN 0.286 nan 8.290 nan 0.000 0.531 73 I N 0.512 121.058 120.570 -0.039 0.000 3.239 73 I HA 0.573 4.743 4.170 -0.000 0.000 0.314 73 I C 0.312 176.439 176.117 0.016 0.000 1.126 73 I CA -1.217 60.082 61.300 -0.001 0.000 0.973 73 I CB 2.159 40.175 38.000 0.028 0.000 1.252 73 I HN 0.084 nan 8.210 nan 0.000 0.463 74 S N 2.296 118.035 115.700 0.064 0.000 2.634 74 S HA 0.152 4.622 4.470 -0.000 0.000 0.261 74 S C 0.985 175.698 174.600 0.190 0.000 1.271 74 S CA 0.147 58.415 58.200 0.114 0.000 0.985 74 S CB 0.293 63.561 63.200 0.113 0.000 0.968 74 S HN 0.649 nan 8.310 nan 0.000 0.568 75 Y N 1.719 122.098 120.300 0.132 0.000 2.089 75 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 75 Y C 2.570 178.590 175.900 0.199 0.000 1.139 75 Y CA 2.457 60.686 58.100 0.215 0.000 1.123 75 Y CB -1.075 37.483 38.460 0.164 0.000 0.980 75 Y HN 0.767 nan 8.280 nan 0.000 0.493 76 S N 0.820 116.719 115.700 0.331 0.000 2.401 76 S HA -0.344 4.126 4.470 -0.000 0.000 0.236 76 S C 1.898 176.522 174.600 0.040 0.000 1.058 76 S CA 2.157 60.470 58.200 0.188 0.000 1.151 76 S CB -0.578 62.723 63.200 0.168 0.000 1.049 76 S HN 0.454 nan 8.310 nan 0.000 0.432 77 K N 0.143 120.582 120.400 0.066 0.000 2.057 77 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 77 K C 1.891 178.511 176.600 0.034 0.000 1.049 77 K CA 1.230 57.541 56.287 0.040 0.000 0.931 77 K CB -0.415 32.119 32.500 0.055 0.000 0.714 77 K HN 0.384 nan 8.250 nan 0.000 0.440 78 F N 2.066 121.942 119.950 -0.124 0.000 2.021 78 F HA -0.360 4.167 4.527 -0.000 0.000 0.297 78 F C 2.277 177.948 175.800 -0.215 0.000 1.152 78 F CA 1.393 59.291 58.000 -0.171 0.000 1.201 78 F CB -0.248 38.641 39.000 -0.185 0.000 0.951 78 F HN -0.031 nan 8.300 nan 0.000 0.504 79 I N 1.389 121.606 120.570 -0.590 0.000 2.315 79 I HA -0.340 3.830 4.170 -0.000 0.000 0.251 79 I C 1.140 177.044 176.117 -0.356 0.000 1.125 79 I CA 1.890 62.807 61.300 -0.638 0.000 1.392 79 I CB -1.238 36.408 38.000 -0.589 0.000 1.065 79 I HN 0.394 nan 8.210 nan 0.000 0.424 80 N N 0.355 118.923 118.700 -0.220 0.000 3.254 80 N HA 0.086 4.826 4.740 -0.000 0.000 0.308 80 N C 0.733 176.176 175.510 -0.112 0.000 1.281 80 N CA 0.665 53.641 53.050 -0.125 0.000 1.212 80 N CB -0.050 38.400 38.487 -0.060 0.000 1.478 80 N HN 0.526 nan 8.380 nan 0.000 0.548 81 G N 0.660 109.363 108.800 -0.162 0.000 4.167 81 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.201 81 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.201 81 G C 1.036 175.833 174.900 -0.171 0.000 1.186 81 G CA -0.170 44.854 45.100 -0.126 0.000 0.979 81 G HN 0.273 nan 8.290 nan 0.000 0.460 82 L N 0.714 121.760 121.223 -0.294 0.000 2.191 82 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 82 L C 2.634 179.383 176.870 -0.202 0.000 1.103 82 L CA 1.628 56.285 54.840 -0.306 0.000 0.769 82 L CB -0.180 41.572 42.059 -0.512 0.000 0.908 82 L HN 0.201 nan 8.230 nan 0.000 0.438 83 K N 0.825 121.116 120.400 -0.182 0.000 1.995 83 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 83 K C 2.007 178.553 176.600 -0.090 0.000 1.041 83 K CA 1.338 57.552 56.287 -0.121 0.000 0.942 83 K CB -0.076 32.361 32.500 -0.106 0.000 0.731 83 K HN -0.024 nan 8.250 nan 0.000 0.439 84 K N 0.407 120.757 120.400 -0.083 0.000 2.127 84 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 84 K C 0.498 177.062 176.600 -0.059 0.000 1.047 84 K CA 1.169 57.420 56.287 -0.060 0.000 0.927 84 K CB -0.378 32.091 32.500 -0.052 0.000 0.716 84 K HN 0.228 nan 8.250 nan 0.000 0.450 85 A N 2.508 125.284 122.820 -0.074 0.000 2.899 85 A HA 0.058 4.378 4.320 -0.000 0.000 0.287 85 A C 0.113 177.658 177.584 -0.066 0.000 1.715 85 A CA 0.027 52.023 52.037 -0.067 0.000 1.393 85 A CB -0.387 18.565 19.000 -0.081 0.000 1.070 85 A HN 0.219 nan 8.150 nan 0.000 0.587 86 S N 2.229 117.898 115.700 -0.051 0.000 3.776 86 S HA 0.045 4.515 4.470 -0.000 0.000 0.453 86 S C 1.175 175.745 174.600 -0.050 0.000 1.121 86 S CA 0.662 58.834 58.200 -0.045 0.000 0.869 86 S CB -1.010 62.169 63.200 -0.034 0.000 0.648 86 S HN 1.838 nan 8.310 nan 0.000 0.469 87 V N 3.151 123.036 119.914 -0.049 0.000 0.691 87 V HA -0.329 3.791 4.120 -0.000 0.000 0.092 87 V C 0.741 176.798 176.094 -0.063 0.000 0.772 87 V CA 1.598 63.868 62.300 -0.049 0.000 3.097 87 V CB -1.593 30.208 31.823 -0.037 0.000 0.183 87 V HN 1.608 nan 8.190 nan 0.000 0.070 88 E N -0.186 119.982 120.200 -0.054 0.000 3.117 88 E HA -0.202 4.148 4.350 -0.000 0.000 0.156 88 E C 0.032 176.589 176.600 -0.071 0.000 1.699 88 E CA 0.775 57.139 56.400 -0.059 0.000 0.728 88 E CB -0.839 28.819 29.700 -0.071 0.000 1.091 88 E HN 0.655 nan 8.360 nan 0.000 0.369 89 I N 3.128 123.664 120.570 -0.056 0.000 2.490 89 I HA -0.111 4.059 4.170 -0.000 0.000 0.234 89 I C 1.206 177.290 176.117 -0.056 0.000 1.066 89 I CA 1.773 63.040 61.300 -0.055 0.000 1.405 89 I CB -1.532 36.444 38.000 -0.040 0.000 1.191 89 I HN 0.689 nan 8.210 nan 0.000 0.433 90 D N 2.066 122.437 120.400 -0.047 0.000 2.720 90 D HA -0.278 4.362 4.640 -0.000 0.000 0.229 90 D C 0.558 176.815 176.300 -0.072 0.000 1.198 90 D CA 0.608 54.578 54.000 -0.050 0.000 0.639 90 D CB -1.132 39.650 40.800 -0.029 0.000 1.003 90 D HN 0.341 nan 8.370 nan 0.000 0.411 91 R N 0.222 120.672 120.500 -0.083 0.000 3.309 91 R HA -0.290 4.050 4.340 -0.000 0.000 0.649 91 R C 1.441 177.683 176.300 -0.098 0.000 0.241 91 R CA 2.406 58.438 56.100 -0.113 0.000 1.994 91 R CB -0.836 29.324 30.300 -0.233 0.000 0.780 91 R HN 0.542 nan 8.270 nan 0.000 0.651 92 K N -1.559 118.717 120.400 -0.207 0.000 2.574 92 K HA 0.293 4.613 4.320 -0.000 0.000 0.215 92 K C 1.683 177.966 176.600 -0.528 0.000 1.485 92 K CA 0.500 56.728 56.287 -0.097 0.000 1.006 92 K CB 0.462 33.097 32.500 0.226 0.000 1.254 92 K HN 0.417 nan 8.250 nan 0.000 0.580 93 I N 1.158 121.024 120.570 -1.172 0.000 2.406 93 I HA -0.103 4.067 4.170 -0.000 0.000 0.249 93 I C 1.255 176.977 176.117 -0.658 0.000 1.122 93 I CA 0.818 61.130 61.300 -1.647 0.000 1.431 93 I CB 0.313 37.291 38.000 -1.703 0.000 1.087 93 I HN 0.102 nan 8.210 nan 0.000 0.424 94 L N 1.243 122.216 121.223 -0.417 0.000 2.552 94 L HA 0.090 4.430 4.340 -0.000 0.000 0.227 94 L C 2.135 178.940 176.870 -0.108 0.000 1.146 94 L CA 1.157 55.879 54.840 -0.197 0.000 0.858 94 L CB -1.048 40.930 42.059 -0.136 0.000 0.969 94 L HN 0.302 nan 8.230 nan 0.000 0.451 95 A N -0.273 122.471 122.820 -0.126 0.000 2.359 95 A HA -0.021 4.299 4.320 -0.000 0.000 0.240 95 A C 1.406 178.973 177.584 -0.028 0.000 1.306 95 A CA 0.290 52.346 52.037 0.032 0.000 0.898 95 A CB -0.497 18.583 19.000 0.133 0.000 0.956 95 A HN 0.480 nan 8.150 nan 0.000 0.497 96 D N 0.336 120.670 120.400 -0.109 0.000 2.349 96 D HA -0.107 4.533 4.640 -0.000 0.000 0.224 96 D C 1.027 177.209 176.300 -0.197 0.000 1.029 96 D CA 0.192 54.104 54.000 -0.147 0.000 0.879 96 D CB -0.634 40.109 40.800 -0.094 0.000 0.906 96 D HN 0.673 nan 8.370 nan 0.000 0.528 97 I N -2.412 118.115 120.570 -0.072 0.000 3.330 97 I HA 0.350 4.520 4.170 -0.000 0.000 0.299 97 I C 0.531 176.556 176.117 -0.153 0.000 1.142 97 I CA -0.054 61.232 61.300 -0.023 0.000 1.406 97 I CB -0.604 37.454 38.000 0.097 0.000 1.085 97 I HN 0.005 nan 8.210 nan 0.000 0.589 98 A N 1.271 123.846 122.820 -0.407 0.000 2.592 98 A HA 0.553 4.873 4.320 -0.000 0.000 0.290 98 A C 0.944 178.217 177.584 -0.518 0.000 0.998 98 A CA -0.106 51.547 52.037 -0.641 0.000 0.983 98 A CB 0.346 18.669 19.000 -1.128 0.000 1.240 98 A HN 0.355 nan 8.150 nan 0.000 0.535 99 V N -1.801 117.748 119.914 -0.608 0.000 3.229 99 V HA 0.359 4.479 4.120 -0.000 0.000 0.239 99 V C 0.104 175.821 176.094 -0.628 0.000 1.390 99 V CA 0.484 62.333 62.300 -0.753 0.000 1.231 99 V CB -0.231 30.822 31.823 -1.284 0.000 1.025 99 V HN 0.381 nan 8.190 nan 0.000 0.461 100 F N -0.257 119.663 119.950 -0.050 0.000 2.598 100 F HA 0.676 5.203 4.527 -0.000 0.000 0.327 100 F C 0.588 176.376 175.800 -0.019 0.000 1.057 100 F CA -0.878 57.105 58.000 -0.027 0.000 0.957 100 F CB 0.902 39.889 39.000 -0.022 0.000 1.278 100 F HN -0.091 nan 8.300 nan 0.000 0.484 101 D N 0.475 120.974 120.400 0.165 0.000 2.837 101 D HA -0.213 4.427 4.640 -0.000 0.000 0.230 101 D C 1.189 177.530 176.300 0.068 0.000 1.152 101 D CA 0.940 55.004 54.000 0.107 0.000 0.736 101 D CB -0.552 40.321 40.800 0.121 0.000 1.084 101 D HN 0.694 nan 8.370 nan 0.000 0.429 102 K N -0.448 119.969 120.400 0.029 0.000 2.209 102 K HA -0.097 4.223 4.320 -0.000 0.000 0.204 102 K C 1.808 178.440 176.600 0.053 0.000 1.048 102 K CA 1.490 57.773 56.287 -0.006 0.000 0.940 102 K CB 0.140 32.622 32.500 -0.030 0.000 0.729 102 K HN 0.206 nan 8.250 nan 0.000 0.451 103 V N 1.154 121.103 119.914 0.058 0.000 2.270 103 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 103 V C 1.676 177.821 176.094 0.085 0.000 1.043 103 V CA 1.419 63.754 62.300 0.060 0.000 1.014 103 V CB -0.939 30.913 31.823 0.048 0.000 0.645 103 V HN 0.462 nan 8.190 nan 0.000 0.447 104 A N -1.263 121.616 122.820 0.099 0.000 2.261 104 A HA 0.352 4.672 4.320 -0.000 0.000 0.275 104 A C 1.111 178.834 177.584 0.231 0.000 1.246 104 A CA 0.537 52.648 52.037 0.123 0.000 0.810 104 A CB -0.363 18.706 19.000 0.115 0.000 1.168 104 A HN 0.823 nan 8.150 nan 0.000 0.506 105 F N -2.172 117.789 119.950 0.018 0.000 2.578 105 F HA -0.358 4.169 4.527 -0.000 0.000 0.656 105 F C 1.661 177.467 175.800 0.010 0.000 0.490 105 F CA 3.049 61.064 58.000 0.025 0.000 0.743 105 F CB -1.734 37.262 39.000 -0.007 0.000 1.626 105 F HN 0.548 nan 8.300 nan 0.000 0.260 106 T N 1.029 115.666 114.554 0.138 0.000 2.849 106 T HA -0.046 4.304 4.350 -0.000 0.000 0.270 106 T C 1.900 176.555 174.700 -0.074 0.000 1.066 106 T CA 1.718 63.822 62.100 0.007 0.000 1.130 106 T CB -0.702 68.210 68.868 0.073 0.000 0.864 106 T HN 0.707 nan 8.240 nan 0.000 0.481 107 A N 1.096 123.894 122.820 -0.037 0.000 1.874 107 A HA 0.169 4.489 4.320 -0.000 0.000 0.214 107 A C 2.255 179.799 177.584 -0.066 0.000 1.189 107 A CA 0.726 52.742 52.037 -0.034 0.000 0.615 107 A CB -0.740 18.258 19.000 -0.003 0.000 0.830 107 A HN 0.437 nan 8.150 nan 0.000 0.443 108 L N -0.243 120.924 121.223 -0.094 0.000 2.081 108 L HA -0.224 4.115 4.340 -0.000 0.000 0.212 108 L C 2.537 179.372 176.870 -0.060 0.000 1.080 108 L CA 1.211 55.998 54.840 -0.089 0.000 0.754 108 L CB -0.610 41.388 42.059 -0.102 0.000 0.893 108 L HN 0.260 nan 8.230 nan 0.000 0.433 109 V N -0.018 119.774 119.914 -0.203 0.000 2.220 109 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 109 V C 2.548 178.623 176.094 -0.032 0.000 1.049 109 V CA 2.216 64.430 62.300 -0.143 0.000 1.003 109 V CB -0.514 31.104 31.823 -0.343 0.000 0.634 109 V HN 0.520 nan 8.190 nan 0.000 0.444 110 E N 0.993 121.159 120.200 -0.057 0.000 2.085 110 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 110 E C 1.995 178.582 176.600 -0.022 0.000 0.994 110 E CA 1.831 58.213 56.400 -0.030 0.000 0.801 110 E CB -0.454 29.229 29.700 -0.028 0.000 0.743 110 E HN 0.390 nan 8.360 nan 0.000 0.453 111 K N -0.427 119.955 120.400 -0.029 0.000 2.442 111 K HA -0.026 4.294 4.320 -0.000 0.000 0.199 111 K C 1.308 177.885 176.600 -0.039 0.000 1.044 111 K CA 1.272 57.540 56.287 -0.033 0.000 0.941 111 K CB -0.343 32.134 32.500 -0.039 0.000 0.759 111 K HN 0.266 nan 8.250 nan 0.000 0.472 112 A N -0.847 121.957 122.820 -0.025 0.000 2.026 112 A HA 0.139 4.459 4.320 -0.000 0.000 0.201 112 A C 1.828 179.407 177.584 -0.008 0.000 1.318 112 A CA 0.352 52.367 52.037 -0.037 0.000 0.857 112 A CB -0.223 18.741 19.000 -0.060 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 -0.112 4.208 4.320 -0.000 0.000 0.205 113 K C 1.668 178.266 176.600 -0.003 0.000 1.046 113 K CA 1.476 57.769 56.287 0.011 0.000 0.933 113 K CB -0.182 32.319 32.500 0.002 0.000 0.728 113 K HN 0.414 nan 8.250 nan 0.000 0.454 114 A N -0.220 122.594 122.820 -0.011 0.000 2.147 114 A HA 0.249 4.569 4.320 -0.000 0.000 0.211 114 A C 2.052 179.626 177.584 -0.018 0.000 1.160 114 A CA 0.772 52.801 52.037 -0.013 0.000 0.781 114 A CB -0.187 18.804 19.000 -0.014 0.000 0.842 114 A HN 0.353 nan 8.150 nan 0.000 0.475 115 A N -0.621 122.184 122.820 -0.025 0.000 1.978 115 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 115 A C 1.425 178.994 177.584 -0.026 0.000 1.170 115 A CA 1.596 53.614 52.037 -0.032 0.000 0.636 115 A CB -0.271 18.699 19.000 -0.049 0.000 0.810 115 A HN 0.784 nan 8.150 nan 0.000 0.448 116 L N -0.409 120.801 121.223 -0.020 0.000 3.108 116 L HA 0.622 4.962 4.340 -0.000 0.000 0.251 116 L C 0.768 177.633 176.870 -0.009 0.000 1.315 116 L CA -0.304 54.527 54.840 -0.015 0.000 1.048 116 L CB -0.807 41.244 42.059 -0.013 0.000 1.432 116 L HN 0.333 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 52.032 52.037 -0.008 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