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 3f6p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKKILVVDD EKPIADILEF NLRKEGYEVH CAHDGNEAVE MVEELQPDLI DATA SEQUENCE LLDIMLPNKD GVEVCREVRK KYDMPIIMLT AKDSEIDKVI GLEIGADDYV DATA SEQUENCE TKPFSTRELL ARVKANLRRQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 D N 2.959 123.355 120.400 -0.007 0.000 2.389 2 D HA 0.404 5.043 4.640 -0.001 0.000 0.247 2 D C 0.104 176.426 176.300 0.038 0.000 1.128 2 D CA 0.131 54.124 54.000 -0.012 0.000 0.884 2 D CB 1.431 42.217 40.800 -0.024 0.000 1.194 2 D HN 0.538 nan 8.370 nan 0.000 0.441 3 K N 1.964 122.415 120.400 0.084 0.000 2.451 3 K HA 0.049 4.368 4.320 -0.001 0.000 0.280 3 K C 0.227 176.926 176.600 0.164 0.000 1.020 3 K CA 0.173 56.553 56.287 0.155 0.000 1.008 3 K CB 0.546 33.214 32.500 0.280 0.000 0.917 3 K HN 0.247 nan 8.250 nan 0.000 0.478 4 K N 3.424 123.871 120.400 0.078 0.000 2.227 4 K HA 0.375 4.694 4.320 -0.001 0.000 0.280 4 K C 0.036 176.630 176.600 -0.010 0.000 1.041 4 K CA -0.272 56.039 56.287 0.041 0.000 0.905 4 K CB 0.749 33.283 32.500 0.057 0.000 1.068 4 K HN 0.404 nan 8.250 nan 0.000 0.470 5 I N 3.878 124.417 120.570 -0.051 0.000 2.465 5 I HA 0.230 4.400 4.170 -0.001 0.000 0.291 5 I C -0.982 175.102 176.117 -0.055 0.000 1.014 5 I CA -1.184 60.052 61.300 -0.106 0.000 1.093 5 I CB 1.651 39.512 38.000 -0.233 0.000 1.267 5 I HN 0.336 nan 8.210 nan 0.000 0.431 6 L N 8.050 129.247 121.223 -0.043 0.000 2.265 6 L HA 0.495 4.835 4.340 -0.001 0.000 0.289 6 L C -0.743 176.102 176.870 -0.042 0.000 1.033 6 L CA -0.279 54.555 54.840 -0.010 0.000 0.814 6 L CB 1.368 43.419 42.059 -0.013 0.000 1.203 6 L HN 0.303 nan 8.230 nan 0.000 0.423 7 V N 6.282 126.174 119.914 -0.037 0.000 2.383 7 V HA 0.378 4.497 4.120 -0.001 0.000 0.275 7 V C -0.282 175.768 176.094 -0.073 0.000 1.036 7 V CA -0.508 61.758 62.300 -0.057 0.000 0.889 7 V CB 1.584 33.378 31.823 -0.048 0.000 0.985 7 V HN 0.508 nan 8.190 nan 0.000 0.459 8 V N 4.894 124.767 119.914 -0.069 0.000 2.304 8 V HA 0.560 4.679 4.120 -0.001 0.000 0.278 8 V C -0.531 175.518 176.094 -0.075 0.000 1.018 8 V CA -0.280 61.974 62.300 -0.077 0.000 0.814 8 V CB 1.226 33.025 31.823 -0.041 0.000 1.021 8 V HN 0.904 nan 8.190 nan 0.000 0.440 9 D N 2.575 122.896 120.400 -0.132 0.000 2.886 9 D HA 0.181 4.820 4.640 -0.001 0.000 0.216 9 D C -0.254 175.978 176.300 -0.114 0.000 1.256 9 D CA -0.322 53.629 54.000 -0.081 0.000 0.844 9 D CB 3.007 43.783 40.800 -0.040 0.000 1.669 9 D HN 0.451 nan 8.370 nan 0.000 0.513 10 D N 1.689 122.085 120.400 -0.007 0.000 2.349 10 D HA -0.002 4.637 4.640 -0.001 0.000 0.214 10 D C -0.544 175.815 176.300 0.097 0.000 1.063 10 D CA 0.277 54.322 54.000 0.076 0.000 0.847 10 D CB 0.674 41.520 40.800 0.076 0.000 0.933 10 D HN 0.424 nan 8.370 nan 0.000 0.513 11 E N 1.680 121.915 120.200 0.058 0.000 1.932 11 E HA 0.070 4.419 4.350 -0.001 0.000 0.259 11 E C 1.153 177.795 176.600 0.070 0.000 1.099 11 E CA -0.459 55.976 56.400 0.058 0.000 0.970 11 E CB 1.053 30.776 29.700 0.040 0.000 1.143 11 E HN -0.055 nan 8.360 nan 0.000 0.441 12 K N 1.196 121.664 120.400 0.113 0.000 2.117 12 K HA -0.217 4.102 4.320 -0.001 0.000 0.215 12 K C -0.895 175.752 176.600 0.079 0.000 1.053 12 K CA 1.750 58.115 56.287 0.130 0.000 0.935 12 K CB -1.598 30.968 32.500 0.110 0.000 0.719 12 K HN 0.330 nan 8.250 nan 0.000 0.460 13 P HA -0.095 nan 4.420 nan 0.000 0.213 13 P C 1.803 179.119 177.300 0.028 0.000 1.170 13 P CA 1.141 64.257 63.100 0.026 0.000 0.898 13 P CB -0.038 31.668 31.700 0.009 0.000 0.787 14 I N -0.896 119.692 120.570 0.029 0.000 2.252 14 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 14 I C 2.296 178.459 176.117 0.076 0.000 1.102 14 I CA 1.359 62.684 61.300 0.040 0.000 1.385 14 I CB -0.736 37.293 38.000 0.047 0.000 1.064 14 I HN -0.097 nan 8.210 nan 0.000 0.414 15 A N 0.477 123.331 122.820 0.056 0.000 1.908 15 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 15 A C 1.927 179.550 177.584 0.066 0.000 1.181 15 A CA 2.116 54.174 52.037 0.036 0.000 0.627 15 A CB -0.533 18.446 19.000 -0.035 0.000 0.818 15 A HN 0.346 nan 8.150 nan 0.000 0.445 16 D N -0.676 119.772 120.400 0.080 0.000 2.149 16 D HA -0.076 4.564 4.640 -0.001 0.000 0.201 16 D C 1.732 178.109 176.300 0.129 0.000 0.972 16 D CA 0.940 54.998 54.000 0.097 0.000 0.835 16 D CB -0.302 40.542 40.800 0.075 0.000 0.966 16 D HN 0.392 nan 8.370 nan 0.000 0.476 17 I N 0.497 121.135 120.570 0.114 0.000 2.315 17 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 17 I C 1.815 178.063 176.117 0.218 0.000 1.117 17 I CA 0.825 62.223 61.300 0.163 0.000 1.404 17 I CB -0.080 37.974 38.000 0.090 0.000 1.071 17 I HN -0.128 nan 8.210 nan 0.000 0.419 18 L N 0.481 121.814 121.223 0.183 0.000 2.017 18 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 18 L C 2.509 179.449 176.870 0.118 0.000 1.073 18 L CA 2.084 57.026 54.840 0.169 0.000 0.745 18 L CB -1.286 40.852 42.059 0.131 0.000 0.894 18 L HN 0.412 nan 8.230 nan 0.000 0.432 19 E N -0.937 119.330 120.200 0.112 0.000 2.077 19 E HA -0.289 4.061 4.350 -0.001 0.000 0.193 19 E C 2.280 178.954 176.600 0.124 0.000 0.989 19 E CA 1.179 57.634 56.400 0.092 0.000 0.800 19 E CB -0.246 29.509 29.700 0.092 0.000 0.746 19 E HN 0.341 nan 8.360 nan 0.000 0.452 20 F N 2.236 122.210 119.950 0.041 0.000 2.046 20 F HA -0.220 4.307 4.527 -0.001 0.000 0.297 20 F C 1.953 177.782 175.800 0.048 0.000 1.123 20 F CA 1.927 59.950 58.000 0.038 0.000 1.199 20 F CB -0.510 38.511 39.000 0.034 0.000 0.972 20 F HN 0.038 nan 8.300 nan 0.000 0.474 21 N N 0.770 119.415 118.700 -0.091 0.000 2.188 21 N HA -0.144 4.595 4.740 -0.001 0.000 0.184 21 N C 2.085 177.540 175.510 -0.092 0.000 1.018 21 N CA 1.628 54.572 53.050 -0.176 0.000 0.858 21 N CB -0.546 37.974 38.487 0.054 0.000 0.989 21 N HN 0.370 nan 8.380 nan 0.000 0.426 22 L N 0.898 122.129 121.223 0.013 0.000 2.027 22 L HA -0.072 4.268 4.340 -0.001 0.000 0.206 22 L C 2.557 179.497 176.870 0.116 0.000 1.074 22 L CA 1.013 55.936 54.840 0.139 0.000 0.745 22 L CB -0.297 41.800 42.059 0.062 0.000 0.898 22 L HN 0.073 nan 8.230 nan 0.000 0.433 23 R N 0.182 120.681 120.500 -0.002 0.000 2.096 23 R HA -0.209 4.130 4.340 -0.001 0.000 0.235 23 R C 2.327 178.552 176.300 -0.124 0.000 1.127 23 R CA 1.415 57.489 56.100 -0.044 0.000 0.968 23 R CB -0.253 30.020 30.300 -0.045 0.000 0.861 23 R HN 0.271 nan 8.270 nan 0.000 0.440 24 K N 0.873 121.132 120.400 -0.236 0.000 2.147 24 K HA -0.197 4.122 4.320 -0.001 0.000 0.205 24 K C 1.675 178.165 176.600 -0.184 0.000 1.049 24 K CA 1.510 57.630 56.287 -0.277 0.000 0.936 24 K CB 0.115 32.318 32.500 -0.495 0.000 0.722 24 K HN -0.072 nan 8.250 nan 0.000 0.446 25 E N -0.786 119.327 120.200 -0.146 0.000 2.481 25 E HA 0.010 4.360 4.350 -0.001 0.000 0.195 25 E C 0.583 177.008 176.600 -0.293 0.000 1.047 25 E CA 0.857 57.159 56.400 -0.165 0.000 0.867 25 E CB 0.379 30.036 29.700 -0.072 0.000 0.858 25 E HN 0.476 nan 8.360 nan 0.000 0.513 26 G N -0.952 107.698 108.800 -0.249 0.000 2.168 26 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.197 26 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.197 26 G C -0.363 174.358 174.900 -0.299 0.000 0.997 26 G CA -0.001 44.936 45.100 -0.271 0.000 0.658 26 G HN 0.168 nan 8.290 nan 0.000 0.513 27 Y N 0.746 120.999 120.300 -0.079 0.000 2.307 27 Y HA 0.553 5.102 4.550 -0.001 0.000 0.324 27 Y C 0.846 176.687 175.900 -0.098 0.000 1.238 27 Y CA -0.625 57.427 58.100 -0.079 0.000 1.280 27 Y CB 0.858 39.271 38.460 -0.079 0.000 1.248 27 Y HN 0.204 nan 8.280 nan 0.000 0.508 28 E N 1.924 122.169 120.200 0.076 0.000 2.115 28 E HA 0.497 4.846 4.350 -0.001 0.000 0.282 28 E C -1.697 174.806 176.600 -0.160 0.000 0.987 28 E CA -0.400 55.959 56.400 -0.068 0.000 0.797 28 E CB 0.632 30.294 29.700 -0.064 0.000 1.086 28 E HN 0.437 nan 8.360 nan 0.000 0.397 29 V N 4.693 124.463 119.914 -0.241 0.000 2.555 29 V HA 0.395 4.514 4.120 -0.001 0.000 0.302 29 V C -0.745 175.110 176.094 -0.400 0.000 1.038 29 V CA -0.772 61.381 62.300 -0.244 0.000 0.887 29 V CB 1.612 33.384 31.823 -0.086 0.000 0.991 29 V HN 0.743 nan 8.190 nan 0.000 0.434 30 H N 1.203 120.277 119.070 0.006 0.000 2.690 30 H HA 0.688 5.243 4.556 -0.002 0.000 0.368 30 H C -1.048 174.279 175.328 -0.002 0.000 1.150 30 H CA -0.535 55.518 56.048 0.010 0.000 1.174 30 H CB 1.857 31.620 29.762 0.001 0.000 1.684 30 H HN 0.719 nan 8.280 nan 0.000 0.538 31 C N 2.004 121.391 119.300 0.145 0.000 2.507 31 C HA 0.883 5.343 4.460 -0.001 0.000 0.319 31 C C -0.225 174.796 174.990 0.052 0.000 1.208 31 C CA -0.461 58.583 59.018 0.042 0.000 1.619 31 C CB 0.743 28.502 27.740 0.031 0.000 2.230 31 C HN 0.867 nan 8.230 nan 0.000 0.492 32 A N 1.059 123.841 122.820 -0.063 0.000 2.414 32 A HA 0.725 5.045 4.320 -0.001 0.000 0.306 32 A C -0.592 176.917 177.584 -0.125 0.000 1.054 32 A CA -0.350 51.701 52.037 0.024 0.000 0.724 32 A CB 0.594 19.603 19.000 0.014 0.000 1.267 32 A HN 1.013 nan 8.150 nan 0.000 0.418 33 H N 0.210 119.293 119.070 0.021 0.000 2.652 33 H HA 0.287 4.842 4.556 -0.001 0.000 0.274 33 H C -0.919 174.419 175.328 0.017 0.000 1.021 33 H CA 0.626 56.686 56.048 0.021 0.000 1.187 33 H CB 0.479 30.253 29.762 0.020 0.000 1.505 33 H HN 0.838 nan 8.280 nan 0.000 0.530 34 D N -2.944 117.516 120.400 0.100 0.000 2.654 34 D HA 0.284 4.923 4.640 -0.001 0.000 0.231 34 D C 1.350 177.674 176.300 0.040 0.000 1.239 34 D CA -0.532 53.505 54.000 0.062 0.000 0.790 34 D CB 0.646 41.484 40.800 0.062 0.000 1.480 34 D HN -0.050 nan 8.370 nan 0.000 0.442 35 G N 0.990 109.808 108.800 0.029 0.000 2.631 35 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.219 35 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.219 35 G C 1.086 176.001 174.900 0.026 0.000 1.214 35 G CA 1.339 46.453 45.100 0.024 0.000 0.785 35 G HN 0.650 nan 8.290 nan 0.000 0.596 36 N N 0.870 119.586 118.700 0.027 0.000 2.037 36 N HA -0.181 4.559 4.740 -0.001 0.000 0.196 36 N C 2.086 177.611 175.510 0.025 0.000 1.034 36 N CA 1.696 54.761 53.050 0.025 0.000 0.861 36 N CB -0.639 37.862 38.487 0.023 0.000 1.039 36 N HN 0.696 nan 8.380 nan 0.000 0.427 37 E N 1.005 121.223 120.200 0.031 0.000 2.085 37 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 37 E C 1.949 178.562 176.600 0.022 0.000 0.994 37 E CA 1.247 57.666 56.400 0.032 0.000 0.801 37 E CB -0.056 29.677 29.700 0.055 0.000 0.743 37 E HN 0.365 nan 8.360 nan 0.000 0.453 38 A N 0.541 123.373 122.820 0.020 0.000 1.845 38 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 38 A C 2.447 180.032 177.584 0.001 0.000 1.195 38 A CA 1.718 53.758 52.037 0.006 0.000 0.616 38 A CB -0.889 18.113 19.000 0.004 0.000 0.832 38 A HN 0.228 nan 8.150 nan 0.000 0.443 39 V N 0.538 120.463 119.914 0.018 0.000 2.392 39 V HA -0.310 3.809 4.120 -0.001 0.000 0.249 39 V C 2.515 178.626 176.094 0.028 0.000 1.059 39 V CA 2.428 64.749 62.300 0.036 0.000 1.051 39 V CB -0.935 30.919 31.823 0.052 0.000 0.658 39 V HN 0.804 nan 8.190 nan 0.000 0.455 40 E N 0.307 120.517 120.200 0.017 0.000 2.007 40 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 40 E C 2.263 178.853 176.600 -0.018 0.000 0.999 40 E CA 1.937 58.343 56.400 0.009 0.000 0.811 40 E CB -0.237 29.468 29.700 0.007 0.000 0.762 40 E HN 0.546 nan 8.360 nan 0.000 0.450 41 M N 0.435 120.017 119.600 -0.031 0.000 2.149 41 M HA -0.179 4.301 4.480 -0.001 0.000 0.261 41 M C 2.379 178.622 176.300 -0.096 0.000 1.064 41 M CA 1.109 56.371 55.300 -0.063 0.000 1.102 41 M CB -0.189 32.379 32.600 -0.053 0.000 1.369 41 M HN 0.082 nan 8.290 nan 0.000 0.408 42 V N 0.592 120.443 119.914 -0.106 0.000 2.287 42 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 42 V C 2.312 178.206 176.094 -0.333 0.000 1.053 42 V CA 2.396 64.564 62.300 -0.219 0.000 1.027 42 V CB -0.781 30.909 31.823 -0.222 0.000 0.646 42 V HN 0.561 nan 8.190 nan 0.000 0.447 43 E N 0.993 121.084 120.200 -0.183 0.000 2.015 43 E HA -0.241 4.109 4.350 -0.001 0.000 0.191 43 E C 1.508 178.070 176.600 -0.064 0.000 0.991 43 E CA 1.463 57.818 56.400 -0.075 0.000 0.802 43 E CB -0.083 29.680 29.700 0.105 0.000 0.759 43 E HN 0.821 nan 8.360 nan 0.000 0.447 44 E N 0.175 120.344 120.200 -0.051 0.000 2.351 44 E HA 0.104 4.454 4.350 -0.001 0.000 0.236 44 E C 0.548 177.101 176.600 -0.079 0.000 1.341 44 E CA 0.078 56.449 56.400 -0.048 0.000 1.579 44 E CB 0.821 30.500 29.700 -0.035 0.000 1.393 44 E HN 0.296 nan 8.360 nan 0.000 0.438 45 L N -0.705 120.460 121.223 -0.096 0.000 3.094 45 L HA 0.110 4.449 4.340 -0.001 0.000 0.338 45 L C -0.729 176.093 176.870 -0.080 0.000 1.018 45 L CA 0.503 55.287 54.840 -0.092 0.000 1.520 45 L CB -0.168 41.816 42.059 -0.126 0.000 2.533 45 L HN 0.195 nan 8.230 nan 0.000 0.576 46 Q N 2.642 122.352 119.800 -0.150 0.000 2.423 46 Q HA -0.145 4.194 4.340 -0.001 0.000 0.368 46 Q C -2.032 173.906 176.000 -0.103 0.000 1.371 46 Q CA 0.477 56.168 55.803 -0.186 0.000 1.106 46 Q CB -1.337 27.329 28.738 -0.120 0.000 1.263 46 Q HN 0.412 nan 8.270 nan 0.000 0.325 47 P HA -0.051 nan 4.420 nan 0.000 0.272 47 P C 0.027 177.299 177.300 -0.047 0.000 1.223 47 P CA -0.042 63.033 63.100 -0.042 0.000 0.784 47 P CB 0.681 32.358 31.700 -0.038 0.000 0.923 48 D N 0.288 120.673 120.400 -0.025 0.000 2.317 48 D HA 0.067 4.706 4.640 -0.001 0.000 0.211 48 D C 0.651 176.927 176.300 -0.040 0.000 0.966 48 D CA 1.046 55.034 54.000 -0.020 0.000 0.876 48 D CB 0.421 41.223 40.800 0.003 0.000 0.927 48 D HN 0.257 nan 8.370 nan 0.000 0.519 49 L N 0.128 121.311 121.223 -0.065 0.000 2.612 49 L HA 0.360 4.700 4.340 -0.001 0.000 0.256 49 L C -1.921 174.894 176.870 -0.091 0.000 0.949 49 L CA -0.589 54.200 54.840 -0.083 0.000 0.867 49 L CB 2.373 44.360 42.059 -0.121 0.000 1.417 49 L HN -0.300 nan 8.230 nan 0.000 0.414 50 I N 4.302 124.826 120.570 -0.078 0.000 2.433 50 I HA 0.417 4.587 4.170 -0.001 0.000 0.292 50 I C -0.883 175.187 176.117 -0.079 0.000 1.001 50 I CA -0.595 60.663 61.300 -0.071 0.000 1.119 50 I CB 1.935 39.906 38.000 -0.049 0.000 1.289 50 I HN 0.407 nan 8.210 nan 0.000 0.438 51 L N 6.616 127.788 121.223 -0.086 0.000 2.272 51 L HA 0.502 4.841 4.340 -0.001 0.000 0.289 51 L C -0.985 175.851 176.870 -0.057 0.000 1.032 51 L CA -0.631 54.156 54.840 -0.089 0.000 0.810 51 L CB 1.636 43.627 42.059 -0.114 0.000 1.205 51 L HN 0.398 nan 8.230 nan 0.000 0.422 52 L N 3.883 125.083 121.223 -0.039 0.000 2.404 52 L HA 0.436 4.776 4.340 -0.001 0.000 0.272 52 L C -0.462 176.406 176.870 -0.004 0.000 0.980 52 L CA -0.217 54.611 54.840 -0.020 0.000 0.836 52 L CB 1.622 43.674 42.059 -0.013 0.000 1.238 52 L HN 0.395 nan 8.230 nan 0.000 0.408 53 D N 3.858 124.258 120.400 0.001 0.000 2.425 53 D HA 0.010 4.649 4.640 -0.001 0.000 0.247 53 D C 1.139 177.448 176.300 0.014 0.000 1.147 53 D CA 0.345 54.356 54.000 0.017 0.000 0.879 53 D CB 1.211 42.022 40.800 0.019 0.000 1.179 53 D HN 0.765 nan 8.370 nan 0.000 0.456 54 I N 3.448 124.029 120.570 0.018 0.000 2.546 54 I HA -0.147 4.022 4.170 -0.001 0.000 0.255 54 I C 1.245 177.368 176.117 0.009 0.000 1.163 54 I CA 0.590 61.897 61.300 0.010 0.000 1.457 54 I CB 0.248 38.250 38.000 0.004 0.000 1.092 54 I HN 0.329 nan 8.210 nan 0.000 0.434 55 M N 1.520 121.128 119.600 0.014 0.000 2.853 55 M HA 0.253 4.732 4.480 -0.001 0.000 0.274 55 M C 0.206 176.516 176.300 0.016 0.000 1.289 55 M CA -0.089 55.219 55.300 0.014 0.000 1.031 55 M CB -0.883 31.726 32.600 0.015 0.000 1.352 55 M HN 0.063 nan 8.290 nan 0.000 0.485 56 L N 2.171 123.404 121.223 0.015 0.000 2.444 56 L HA 0.096 4.435 4.340 -0.001 0.000 0.251 56 L C -0.922 175.959 176.870 0.019 0.000 1.247 56 L CA -1.246 53.605 54.840 0.018 0.000 0.825 56 L CB -0.306 41.763 42.059 0.016 0.000 1.129 56 L HN 0.143 nan 8.230 nan 0.000 0.527 57 P HA -0.205 nan 4.420 nan 0.000 0.122 57 P C -1.000 176.309 177.300 0.015 0.000 1.017 57 P CA 0.880 63.992 63.100 0.020 0.000 0.989 57 P CB -0.668 31.046 31.700 0.024 0.000 1.568 58 N N 1.450 120.158 118.700 0.013 0.000 2.696 58 N HA -0.112 4.628 4.740 -0.001 0.000 0.271 58 N C 0.023 175.538 175.510 0.008 0.000 1.214 58 N CA 0.140 53.196 53.050 0.010 0.000 0.648 58 N CB -0.718 37.774 38.487 0.009 0.000 0.936 58 N HN 0.176 nan 8.380 nan 0.000 0.554 59 K N -1.321 119.083 120.400 0.007 0.000 3.445 59 K HA -0.302 4.018 4.320 -0.001 0.000 0.316 59 K C 0.522 177.126 176.600 0.007 0.000 1.278 59 K CA 1.575 57.865 56.287 0.005 0.000 0.976 59 K CB -0.779 31.723 32.500 0.003 0.000 1.238 59 K HN 0.570 nan 8.250 nan 0.000 0.430 60 D N 0.101 120.507 120.400 0.010 0.000 2.203 60 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 60 D C 2.080 178.387 176.300 0.011 0.000 0.997 60 D CA 1.778 55.785 54.000 0.012 0.000 0.863 60 D CB -0.250 40.559 40.800 0.015 0.000 0.928 60 D HN 0.597 nan 8.370 nan 0.000 0.458 61 G N 0.886 109.692 108.800 0.009 0.000 2.491 61 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 61 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 61 G C 1.907 176.812 174.900 0.008 0.000 1.180 61 G CA 0.994 46.099 45.100 0.008 0.000 0.774 61 G HN 0.251 nan 8.290 nan 0.000 0.562 62 V N 0.790 120.707 119.914 0.006 0.000 2.343 62 V HA -0.130 3.989 4.120 -0.001 0.000 0.247 62 V C 2.846 178.945 176.094 0.009 0.000 1.051 62 V CA 2.076 64.379 62.300 0.005 0.000 1.036 62 V CB -0.347 31.476 31.823 0.001 0.000 0.654 62 V HN 0.306 nan 8.190 nan 0.000 0.451 63 E N -0.020 120.185 120.200 0.009 0.000 2.106 63 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 63 E C 2.296 178.906 176.600 0.017 0.000 0.984 63 E CA 1.019 57.426 56.400 0.012 0.000 0.806 63 E CB -0.471 29.236 29.700 0.011 0.000 0.750 63 E HN 0.489 nan 8.360 nan 0.000 0.458 64 V N 0.966 120.890 119.914 0.018 0.000 2.307 64 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 64 V C 2.633 178.745 176.094 0.029 0.000 1.045 64 V CA 1.665 63.979 62.300 0.023 0.000 1.024 64 V CB -0.628 31.206 31.823 0.018 0.000 0.651 64 V HN 0.392 nan 8.190 nan 0.000 0.449 65 C N 0.453 119.767 119.300 0.023 0.000 2.413 65 C HA -0.191 4.268 4.460 -0.001 0.000 0.276 65 C C 3.014 178.022 174.990 0.030 0.000 1.236 65 C CA 1.481 60.515 59.018 0.026 0.000 1.735 65 C CB -1.052 26.699 27.740 0.018 0.000 2.031 65 C HN 0.524 nan 8.230 nan 0.000 0.474 66 R N 0.357 120.870 120.500 0.022 0.000 2.083 66 R HA -0.122 4.217 4.340 -0.001 0.000 0.237 66 R C 2.304 178.617 176.300 0.022 0.000 1.137 66 R CA 2.030 58.140 56.100 0.018 0.000 0.951 66 R CB -0.417 29.889 30.300 0.011 0.000 0.851 66 R HN 0.701 nan 8.270 nan 0.000 0.434 67 E N 0.092 120.309 120.200 0.028 0.000 2.012 67 E HA -0.196 4.153 4.350 -0.001 0.000 0.197 67 E C 2.111 178.744 176.600 0.055 0.000 1.007 67 E CA 1.656 58.076 56.400 0.033 0.000 0.816 67 E CB -0.259 29.464 29.700 0.039 0.000 0.762 67 E HN 0.081 nan 8.360 nan 0.000 0.451 68 V N 1.749 121.720 119.914 0.095 0.000 2.317 68 V HA -0.292 3.828 4.120 -0.001 0.000 0.251 68 V C 2.341 178.526 176.094 0.151 0.000 1.065 68 V CA 1.765 64.180 62.300 0.191 0.000 1.049 68 V CB -0.548 31.371 31.823 0.160 0.000 0.651 68 V HN 0.228 nan 8.190 nan 0.000 0.450 69 R N -0.013 120.532 120.500 0.076 0.000 2.193 69 R HA -0.082 4.258 4.340 -0.001 0.000 0.229 69 R C 2.103 178.395 176.300 -0.013 0.000 1.110 69 R CA 0.672 56.796 56.100 0.040 0.000 0.988 69 R CB -0.432 29.884 30.300 0.028 0.000 0.871 69 R HN 0.453 nan 8.270 nan 0.000 0.458 70 K N 0.685 121.069 120.400 -0.026 0.000 2.442 70 K HA -0.107 4.213 4.320 -0.001 0.000 0.198 70 K C 1.090 177.608 176.600 -0.137 0.000 1.044 70 K CA 1.124 57.374 56.287 -0.061 0.000 0.948 70 K CB 0.156 32.629 32.500 -0.046 0.000 0.762 70 K HN 0.249 nan 8.250 nan 0.000 0.472 71 K N -1.750 118.508 120.400 -0.236 0.000 2.589 71 K HA 0.132 4.451 4.320 -0.001 0.000 0.218 71 K C -0.634 175.557 176.600 -0.682 0.000 1.468 71 K CA -0.038 55.947 56.287 -0.503 0.000 1.002 71 K CB 1.008 33.067 32.500 -0.736 0.000 1.200 71 K HN -0.092 nan 8.250 nan 0.000 0.614 72 Y N 0.161 120.461 120.300 -0.001 0.000 2.512 72 Y HA 0.304 4.854 4.550 -0.000 0.000 0.348 72 Y C 0.233 176.132 175.900 -0.002 0.000 0.990 72 Y CA -1.216 56.883 58.100 -0.001 0.000 1.033 72 Y CB 1.443 39.902 38.460 -0.001 0.000 1.259 72 Y HN -0.130 nan 8.280 nan 0.000 0.461 73 D N 1.808 122.304 120.400 0.160 0.000 2.440 73 D HA 0.050 4.689 4.640 -0.001 0.000 0.216 73 D C 0.448 176.788 176.300 0.066 0.000 1.150 73 D CA 0.227 54.277 54.000 0.084 0.000 0.832 73 D CB 0.446 41.278 40.800 0.052 0.000 0.992 73 D HN 0.480 nan 8.370 nan 0.000 0.502 74 M N 0.706 120.351 119.600 0.074 0.000 2.243 74 M HA 0.369 4.848 4.480 -0.001 0.000 0.341 74 M C -2.776 173.532 176.300 0.013 0.000 1.130 74 M CA -1.207 54.110 55.300 0.029 0.000 1.162 74 M CB -0.192 32.409 32.600 0.002 0.000 1.497 74 M HN -0.389 nan 8.290 nan 0.000 0.456 75 P HA 0.216 nan 4.420 nan 0.000 0.264 75 P C -0.962 176.323 177.300 -0.025 0.000 1.183 75 P CA 0.429 63.519 63.100 -0.016 0.000 0.763 75 P CB 0.264 31.946 31.700 -0.030 0.000 0.807 76 I N 3.984 124.543 120.570 -0.018 0.000 2.466 76 I HA 0.384 4.554 4.170 -0.001 0.000 0.289 76 I C -0.093 176.009 176.117 -0.024 0.000 1.026 76 I CA -0.624 60.664 61.300 -0.021 0.000 1.078 76 I CB 1.583 39.583 38.000 -0.001 0.000 1.249 76 I HN 0.117 nan 8.210 nan 0.000 0.429 77 I N 6.348 126.892 120.570 -0.043 0.000 2.362 77 I HA 0.348 4.517 4.170 -0.001 0.000 0.289 77 I C -0.237 175.866 176.117 -0.023 0.000 0.994 77 I CA -0.717 60.556 61.300 -0.045 0.000 1.158 77 I CB 1.532 39.472 38.000 -0.100 0.000 1.315 77 I HN 0.361 nan 8.210 nan 0.000 0.451 78 M N 6.968 126.584 119.600 0.027 0.000 2.211 78 M HA 0.397 4.877 4.480 -0.001 0.000 0.356 78 M C -0.434 175.898 176.300 0.052 0.000 1.216 78 M CA -0.316 55.009 55.300 0.040 0.000 1.134 78 M CB 0.847 33.484 32.600 0.062 0.000 1.564 78 M HN 0.379 nan 8.290 nan 0.000 0.463 79 L N 3.190 124.434 121.223 0.036 0.000 2.272 79 L HA 0.559 4.898 4.340 -0.001 0.000 0.289 79 L C 0.554 177.474 176.870 0.083 0.000 1.032 79 L CA -0.491 54.385 54.840 0.060 0.000 0.810 79 L CB 1.233 43.329 42.059 0.062 0.000 1.205 79 L HN 0.823 nan 8.230 nan 0.000 0.422 80 T N 0.036 114.657 114.554 0.112 0.000 2.864 80 T HA 0.808 5.157 4.350 -0.001 0.000 0.289 80 T C -0.152 174.601 174.700 0.090 0.000 1.082 80 T CA -0.665 61.478 62.100 0.072 0.000 1.009 80 T CB 1.927 70.802 68.868 0.012 0.000 1.234 80 T HN 0.555 nan 8.240 nan 0.000 0.526 81 A N 0.599 123.448 122.820 0.049 0.000 2.313 81 A HA 0.521 4.840 4.320 -0.001 0.000 0.261 81 A C 1.208 178.823 177.584 0.052 0.000 1.090 81 A CA -0.599 51.468 52.037 0.050 0.000 0.807 81 A CB 0.223 19.239 19.000 0.025 0.000 1.055 81 A HN 0.960 nan 8.150 nan 0.000 0.492 82 K N -0.305 120.129 120.400 0.056 0.000 2.243 82 K HA -0.069 4.251 4.320 -0.001 0.000 0.201 82 K C 0.400 177.019 176.600 0.031 0.000 1.051 82 K CA 1.256 57.579 56.287 0.059 0.000 0.970 82 K CB 0.069 32.605 32.500 0.060 0.000 0.755 82 K HN 0.849 nan 8.250 nan 0.000 0.465 83 D N -0.278 120.133 120.400 0.018 0.000 2.328 83 D HA -0.038 4.601 4.640 -0.001 0.000 0.226 83 D C 0.022 176.319 176.300 -0.006 0.000 1.066 83 D CA 0.066 54.070 54.000 0.007 0.000 0.861 83 D CB 0.347 41.151 40.800 0.007 0.000 0.912 83 D HN -0.188 nan 8.370 nan 0.000 0.521 84 S N -0.072 115.617 115.700 -0.018 0.000 2.640 84 S HA 0.183 4.653 4.470 -0.001 0.000 0.320 84 S C 0.673 175.234 174.600 -0.066 0.000 1.097 84 S CA -0.716 57.464 58.200 -0.035 0.000 1.092 84 S CB 1.426 64.605 63.200 -0.035 0.000 0.988 84 S HN 0.155 nan 8.310 nan 0.000 0.470 85 E N 3.619 123.783 120.200 -0.060 0.000 2.072 85 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 85 E C 1.639 178.171 176.600 -0.113 0.000 0.985 85 E CA 1.135 57.484 56.400 -0.085 0.000 0.801 85 E CB -0.049 29.620 29.700 -0.051 0.000 0.750 85 E HN 0.777 nan 8.360 nan 0.000 0.452 86 I N 1.916 122.438 120.570 -0.079 0.000 2.286 86 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 86 I C 1.323 177.381 176.117 -0.098 0.000 1.115 86 I CA 1.561 62.816 61.300 -0.075 0.000 1.392 86 I CB -0.215 37.757 38.000 -0.047 0.000 1.065 86 I HN 0.064 nan 8.210 nan 0.000 0.418 87 D N 0.553 120.893 120.400 -0.101 0.000 2.178 87 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 87 D C 2.179 178.364 176.300 -0.191 0.000 0.980 87 D CA 1.178 55.114 54.000 -0.108 0.000 0.842 87 D CB -0.087 40.666 40.800 -0.078 0.000 0.948 87 D HN 0.433 nan 8.370 nan 0.000 0.472 88 K N -0.062 120.142 120.400 -0.326 0.000 2.076 88 K HA 0.008 4.328 4.320 -0.001 0.000 0.204 88 K C 2.141 178.448 176.600 -0.488 0.000 1.051 88 K CA 0.414 56.277 56.287 -0.706 0.000 0.949 88 K CB 0.068 31.929 32.500 -1.065 0.000 0.726 88 K HN -0.041 nan 8.250 nan 0.000 0.443 89 V N 1.486 121.237 119.914 -0.272 0.000 2.379 89 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 89 V C 2.148 178.199 176.094 -0.073 0.000 1.044 89 V CA 1.208 63.432 62.300 -0.127 0.000 1.036 89 V CB -0.294 31.480 31.823 -0.082 0.000 0.664 89 V HN 0.230 nan 8.190 nan 0.000 0.453 90 I N 1.552 122.077 120.570 -0.075 0.000 2.194 90 I HA -0.199 3.970 4.170 -0.001 0.000 0.246 90 I C 2.330 178.433 176.117 -0.024 0.000 1.093 90 I CA 1.938 63.213 61.300 -0.041 0.000 1.355 90 I CB -1.017 36.960 38.000 -0.039 0.000 1.046 90 I HN 0.251 nan 8.210 nan 0.000 0.413 91 G N 0.013 108.798 108.800 -0.025 0.000 2.440 91 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 91 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 91 G C 1.538 176.449 174.900 0.019 0.000 1.154 91 G CA 0.883 45.985 45.100 0.003 0.000 0.767 91 G HN 0.382 nan 8.290 nan 0.000 0.552 92 L N 0.605 121.846 121.223 0.030 0.000 2.265 92 L HA 0.020 4.359 4.340 -0.001 0.000 0.215 92 L C 2.603 179.486 176.870 0.022 0.000 1.117 92 L CA 1.267 56.131 54.840 0.040 0.000 0.782 92 L CB -0.363 41.735 42.059 0.064 0.000 0.914 92 L HN 0.325 nan 8.230 nan 0.000 0.441 93 E N -0.562 119.644 120.200 0.010 0.000 2.285 93 E HA -0.068 4.282 4.350 -0.001 0.000 0.194 93 E C 1.252 177.855 176.600 0.005 0.000 0.997 93 E CA 0.728 57.132 56.400 0.006 0.000 0.845 93 E CB 0.136 29.835 29.700 -0.002 0.000 0.782 93 E HN 0.599 nan 8.360 nan 0.000 0.491 94 I N -4.327 116.247 120.570 0.007 0.000 3.856 94 I HA 0.513 4.682 4.170 -0.001 0.000 0.330 94 I C 0.964 177.088 176.117 0.011 0.000 1.546 94 I CA -0.038 61.266 61.300 0.007 0.000 1.132 94 I CB 1.170 39.173 38.000 0.004 0.000 1.157 94 I HN 0.000 nan 8.210 nan 0.000 0.440 95 G N 0.529 109.338 108.800 0.014 0.000 2.316 95 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.203 95 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.203 95 G C 0.538 175.450 174.900 0.020 0.000 0.999 95 G CA -0.262 44.848 45.100 0.017 0.000 0.649 95 G HN 0.837 nan 8.290 nan 0.000 0.489 96 A N 0.519 123.352 122.820 0.022 0.000 2.425 96 A HA 0.548 4.867 4.320 -0.001 0.000 0.242 96 A C 0.956 178.556 177.584 0.026 0.000 1.077 96 A CA 0.920 52.972 52.037 0.024 0.000 0.781 96 A CB 0.275 19.294 19.000 0.030 0.000 1.020 96 A HN 0.219 nan 8.150 nan 0.000 0.494 97 D N -0.669 119.742 120.400 0.018 0.000 2.389 97 D HA 0.123 4.763 4.640 -0.001 0.000 0.206 97 D C -0.340 175.967 176.300 0.012 0.000 1.055 97 D CA 0.685 54.692 54.000 0.012 0.000 0.856 97 D CB 0.534 41.332 40.800 -0.004 0.000 0.957 97 D HN 0.595 nan 8.370 nan 0.000 0.509 98 D N -1.061 119.354 120.400 0.024 0.000 2.764 98 D HA 0.155 4.794 4.640 -0.001 0.000 0.293 98 D C -1.671 174.680 176.300 0.085 0.000 1.287 98 D CA -0.609 53.396 54.000 0.009 0.000 0.768 98 D CB 1.153 41.905 40.800 -0.078 0.000 1.288 98 D HN -0.065 nan 8.370 nan 0.000 0.426 99 Y N -1.632 118.642 120.300 -0.045 0.000 2.597 99 Y HA 0.770 5.318 4.550 -0.002 0.000 0.340 99 Y C -1.798 174.066 175.900 -0.061 0.000 1.097 99 Y CA -0.923 57.149 58.100 -0.048 0.000 1.037 99 Y CB 1.250 39.695 38.460 -0.025 0.000 1.305 99 Y HN 0.116 nan 8.280 nan 0.000 0.463 100 V N 2.220 122.179 119.914 0.074 0.000 2.686 100 V HA 0.526 4.646 4.120 -0.001 0.000 0.306 100 V C -0.368 175.827 176.094 0.169 0.000 1.065 100 V CA -0.346 61.931 62.300 -0.037 0.000 0.894 100 V CB 2.140 33.806 31.823 -0.261 0.000 1.004 100 V HN 1.058 nan 8.190 nan 0.000 0.424 101 T N 1.942 116.635 114.554 0.232 0.000 2.922 101 T HA 0.590 4.939 4.350 -0.001 0.000 0.285 101 T C -0.432 174.461 174.700 0.321 0.000 1.005 101 T CA -0.797 61.459 62.100 0.260 0.000 1.061 101 T CB 1.266 70.272 68.868 0.229 0.000 1.007 101 T HN 0.539 nan 8.240 nan 0.000 0.502 102 K N 2.740 123.291 120.400 0.251 0.000 2.159 102 K HA 0.459 4.778 4.320 -0.001 0.000 0.266 102 K C -2.370 174.272 176.600 0.070 0.000 0.975 102 K CA -2.065 54.331 56.287 0.181 0.000 0.865 102 K CB 1.336 33.917 32.500 0.134 0.000 1.087 102 K HN 0.548 nan 8.250 nan 0.000 0.446 103 P HA 0.190 nan 4.420 nan 0.000 0.277 103 P C -1.124 176.160 177.300 -0.027 0.000 1.240 103 P CA -0.390 62.635 63.100 -0.126 0.000 0.798 103 P CB 0.459 32.078 31.700 -0.136 0.000 0.979 104 F N -1.211 118.752 119.950 0.022 0.000 2.563 104 F HA 0.632 5.160 4.527 0.001 0.000 0.316 104 F C 0.133 175.943 175.800 0.017 0.000 1.076 104 F CA -1.387 56.623 58.000 0.017 0.000 0.921 104 F CB 0.768 39.776 39.000 0.013 0.000 1.209 104 F HN 0.303 nan 8.300 nan 0.000 0.462 105 S N 0.171 116.018 115.700 0.244 0.000 2.632 105 S HA 0.266 4.735 4.470 -0.001 0.000 0.267 105 S C 0.702 175.456 174.600 0.257 0.000 1.276 105 S CA -0.030 58.267 58.200 0.161 0.000 0.998 105 S CB 1.212 64.471 63.200 0.098 0.000 0.953 105 S HN 0.760 nan 8.310 nan 0.000 0.547 106 T N 1.115 115.774 114.554 0.176 0.000 2.788 106 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 106 T C 1.876 176.645 174.700 0.115 0.000 1.044 106 T CA 1.633 63.835 62.100 0.170 0.000 1.139 106 T CB -0.399 68.542 68.868 0.120 0.000 0.867 106 T HN 0.721 nan 8.240 nan 0.000 0.454 107 R N 1.022 121.574 120.500 0.087 0.000 2.091 107 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 107 R C 2.404 178.730 176.300 0.043 0.000 1.136 107 R CA 1.892 58.025 56.100 0.054 0.000 0.959 107 R CB -0.169 30.157 30.300 0.042 0.000 0.856 107 R HN 0.520 nan 8.270 nan 0.000 0.437 108 E N 0.174 120.410 120.200 0.060 0.000 2.047 108 E HA -0.217 4.132 4.350 -0.001 0.000 0.191 108 E C 2.038 178.618 176.600 -0.033 0.000 0.987 108 E CA 1.180 57.593 56.400 0.022 0.000 0.799 108 E CB -0.143 29.591 29.700 0.056 0.000 0.752 108 E HN 0.312 nan 8.360 nan 0.000 0.449 109 L N 1.042 122.251 121.223 -0.024 0.000 1.990 109 L HA -0.227 4.113 4.340 -0.001 0.000 0.213 109 L C 2.232 179.047 176.870 -0.092 0.000 1.072 109 L CA 1.821 56.570 54.840 -0.152 0.000 0.755 109 L CB -0.498 41.514 42.059 -0.079 0.000 0.889 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 L N -0.688 120.530 121.223 -0.008 0.000 2.046 110 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 110 L C 2.711 179.589 176.870 0.014 0.000 1.077 110 L CA 1.139 55.998 54.840 0.032 0.000 0.747 110 L CB -1.089 41.011 42.059 0.067 0.000 0.896 110 L HN 0.424 nan 8.230 nan 0.000 0.432 111 A N -0.107 122.708 122.820 -0.007 0.000 1.902 111 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 111 A C 2.430 179.988 177.584 -0.043 0.000 1.181 111 A CA 1.203 53.230 52.037 -0.017 0.000 0.623 111 A CB -0.368 18.620 19.000 -0.020 0.000 0.818 111 A HN 0.235 nan 8.150 nan 0.000 0.443 112 R N -0.447 120.006 120.500 -0.079 0.000 2.075 112 R HA -0.066 4.274 4.340 -0.001 0.000 0.232 112 R C 2.139 178.374 176.300 -0.108 0.000 1.126 112 R CA 1.416 57.449 56.100 -0.112 0.000 0.963 112 R CB -1.110 29.091 30.300 -0.165 0.000 0.858 112 R HN 0.436 nan 8.270 nan 0.000 0.435 113 V N 1.533 121.376 119.914 -0.119 0.000 2.307 113 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 113 V C 2.588 178.641 176.094 -0.069 0.000 1.045 113 V CA 1.829 64.040 62.300 -0.148 0.000 1.024 113 V CB -0.464 31.203 31.823 -0.260 0.000 0.651 113 V HN 0.319 nan 8.190 nan 0.000 0.449 114 K N 0.233 120.636 120.400 0.005 0.000 2.057 114 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 114 K C 2.199 178.803 176.600 0.006 0.000 1.049 114 K CA 1.507 57.822 56.287 0.047 0.000 0.931 114 K CB -0.352 32.189 32.500 0.067 0.000 0.714 114 K HN 0.403 nan 8.250 nan 0.000 0.440 115 A N 1.613 124.423 122.820 -0.016 0.000 1.940 115 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 115 A C 1.834 179.400 177.584 -0.029 0.000 1.176 115 A CA 1.735 53.758 52.037 -0.024 0.000 0.631 115 A CB -0.599 18.378 19.000 -0.038 0.000 0.814 115 A HN 0.423 nan 8.150 nan 0.000 0.446 116 N N -0.299 118.375 118.700 -0.043 0.000 2.300 116 N HA -0.005 4.735 4.740 -0.001 0.000 0.179 116 N C 1.676 177.168 175.510 -0.030 0.000 1.016 116 N CA 0.995 54.019 53.050 -0.043 0.000 0.876 116 N CB -0.190 38.259 38.487 -0.063 0.000 0.979 116 N HN 0.465 nan 8.380 nan 0.000 0.432 117 L N 0.812 122.020 121.223 -0.024 0.000 2.141 117 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 117 L C 1.661 178.533 176.870 0.003 0.000 1.094 117 L CA 1.044 55.880 54.840 -0.006 0.000 0.763 117 L CB -0.055 42.016 42.059 0.020 0.000 0.908 117 L HN 0.042 nan 8.230 nan 0.000 0.437 118 R N -0.469 120.033 120.500 0.002 0.000 2.427 118 R HA 0.110 4.450 4.340 -0.001 0.000 0.262 118 R C 0.550 176.849 176.300 -0.002 0.000 0.943 118 R CA -0.311 55.791 56.100 0.003 0.000 1.081 118 R CB 0.064 30.367 30.300 0.005 0.000 1.166 118 R HN 0.180 nan 8.270 nan 0.000 0.534 119 R N 2.434 122.930 120.500 -0.006 0.000 2.538 119 R HA -0.054 4.285 4.340 -0.001 0.000 0.282 119 R C 0.327 176.625 176.300 -0.003 0.000 1.009 119 R CA 0.268 56.363 56.100 -0.008 0.000 1.063 119 R CB 0.537 30.831 30.300 -0.011 0.000 0.945 119 R HN 0.146 nan 8.270 nan 0.000 0.414 120 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 120 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 120 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 120 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481