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 1sfo_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDcN NMLYPREDKE NNRLLFEcRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLScSHIFT SDQKNKRTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.798 174.700 0.163 0.000 1.109 2 T CA 0.000 62.163 62.100 0.105 0.000 1.349 2 T CB 0.000 68.916 68.868 0.079 0.000 0.612 3 T N 4.337 118.949 114.554 0.096 0.000 2.164 3 T HA -0.060 4.290 4.350 -0.000 0.000 0.184 3 T C -0.007 174.678 174.700 -0.025 0.000 1.084 3 T CA 1.030 63.130 62.100 -0.001 0.000 2.212 3 T CB -0.912 67.932 68.868 -0.040 0.000 0.932 3 T HN 0.513 nan 8.240 nan 0.000 0.386 4 F N 0.590 120.443 119.950 -0.162 0.000 2.697 4 F HA 0.917 5.444 4.527 -0.000 0.000 0.386 4 F C 0.093 175.671 175.800 -0.370 0.000 1.154 4 F CA -2.018 55.815 58.000 -0.279 0.000 1.108 4 F CB 1.367 40.137 39.000 -0.384 0.000 1.429 4 F HN 0.293 nan 8.300 nan 0.000 0.509 5 R N -0.315 119.767 120.500 -0.697 0.000 2.867 5 R HA 0.662 5.002 4.340 -0.000 0.000 0.268 5 R C -1.937 174.054 176.300 -0.515 0.000 1.014 5 R CA -0.618 55.130 56.100 -0.587 0.000 0.946 5 R CB 1.785 31.923 30.300 -0.270 0.000 1.208 5 R HN 0.630 nan 8.270 nan 0.000 0.477 6 F N -0.298 119.540 119.950 -0.187 0.000 2.572 6 F HA 0.515 5.042 4.527 -0.000 0.000 0.342 6 F C 0.191 175.861 175.800 -0.217 0.000 1.064 6 F CA -0.797 57.126 58.000 -0.128 0.000 1.008 6 F CB 0.867 39.800 39.000 -0.112 0.000 1.303 6 F HN 0.339 nan 8.300 nan 0.000 0.492 7 C N 1.909 121.181 119.300 -0.048 0.000 2.539 7 C HA 0.456 4.916 4.460 -0.000 0.000 0.392 7 C C 1.089 175.828 174.990 -0.419 0.000 1.269 7 C CA -0.585 58.140 59.018 -0.488 0.000 2.250 7 C CB -0.034 27.483 27.740 -0.371 0.000 2.584 7 C HN 0.812 nan 8.230 nan 0.000 0.589 8 R N 2.146 122.270 120.500 -0.627 0.000 2.900 8 R HA 0.233 4.573 4.340 -0.000 0.000 0.198 8 R C 0.906 177.100 176.300 -0.177 0.000 1.053 8 R CA 0.010 55.988 56.100 -0.204 0.000 1.132 8 R CB -0.054 30.266 30.300 0.033 0.000 1.041 8 R HN 0.905 nan 8.270 nan 0.000 0.499 9 D N -0.277 120.105 120.400 -0.031 0.000 3.910 9 D HA -0.299 4.341 4.640 -0.000 0.000 0.153 9 D C 1.347 177.622 176.300 -0.042 0.000 0.802 9 D CA 2.123 56.124 54.000 0.002 0.000 1.009 9 D CB -1.360 39.488 40.800 0.081 0.000 0.453 9 D HN 0.733 nan 8.370 nan 0.000 0.422 10 c N 0.607 119.182 118.600 -0.042 0.000 2.385 10 c HA -0.093 4.477 4.570 -0.000 0.000 0.312 10 c C 1.156 175.219 174.090 -0.044 0.000 1.472 10 c CA 0.386 56.697 56.329 -0.031 0.000 1.775 10 c CB -2.339 40.169 42.510 -0.002 0.000 1.662 10 c HN 0.618 nan 8.230 nan 0.000 0.583 11 N N 2.015 120.666 118.700 -0.081 0.000 2.782 11 N HA -0.203 4.537 4.740 -0.000 0.000 0.274 11 N C -0.160 175.303 175.510 -0.078 0.000 0.962 11 N CA 0.607 53.584 53.050 -0.121 0.000 0.848 11 N CB -0.754 37.622 38.487 -0.184 0.000 0.923 11 N HN 0.815 nan 8.380 nan 0.000 0.575 12 N N -0.685 118.039 118.700 0.040 0.000 3.201 12 N HA 0.447 5.187 4.740 -0.000 0.000 0.344 12 N C -0.840 174.881 175.510 0.352 0.000 1.465 12 N CA -0.821 52.320 53.050 0.152 0.000 0.731 12 N CB 0.843 39.399 38.487 0.115 0.000 1.677 12 N HN 0.032 nan 8.380 nan 0.000 0.631 13 M N 2.274 122.058 119.600 0.306 0.000 2.209 13 M HA 0.387 4.867 4.480 -0.000 0.000 0.355 13 M C -1.365 175.063 176.300 0.215 0.000 1.171 13 M CA -0.584 54.843 55.300 0.211 0.000 1.069 13 M CB 0.778 33.393 32.600 0.026 0.000 1.622 13 M HN 0.351 nan 8.290 nan 0.000 0.459 14 L N 3.346 124.616 121.223 0.078 0.000 2.329 14 L HA 0.559 4.899 4.340 -0.000 0.000 0.279 14 L C -0.970 175.935 176.870 0.059 0.000 1.014 14 L CA -0.908 54.073 54.840 0.236 0.000 0.814 14 L CB 0.636 42.790 42.059 0.159 0.000 1.257 14 L HN 0.529 nan 8.230 nan 0.000 0.424 15 Y N 1.192 121.520 120.300 0.046 0.000 2.896 15 Y HA 0.745 5.295 4.550 -0.000 0.000 0.444 15 Y C -2.159 173.930 175.900 0.315 0.000 1.328 15 Y CA -1.583 56.581 58.100 0.107 0.000 1.741 15 Y CB -0.043 38.461 38.460 0.073 0.000 1.633 15 Y HN 0.420 nan 8.280 nan 0.000 0.748 16 P HA 0.412 nan 4.420 nan 0.000 0.380 16 P C -1.778 175.612 177.300 0.151 0.000 1.298 16 P CA -0.792 62.494 63.100 0.310 0.000 1.472 16 P CB 3.888 35.761 31.700 0.289 0.000 2.954 17 R N -0.204 120.340 120.500 0.074 0.000 2.774 17 R HA 0.313 4.653 4.340 -0.000 0.000 0.279 17 R C -1.248 175.046 176.300 -0.011 0.000 1.022 17 R CA -0.601 55.517 56.100 0.030 0.000 0.855 17 R CB 1.220 31.541 30.300 0.035 0.000 1.279 17 R HN 0.427 nan 8.270 nan 0.000 0.485 18 E N 1.054 121.247 120.200 -0.012 0.000 2.289 18 E HA 0.051 4.401 4.350 -0.000 0.000 0.278 18 E C -1.073 175.516 176.600 -0.019 0.000 1.032 18 E CA -0.240 56.146 56.400 -0.023 0.000 0.854 18 E CB 0.990 30.680 29.700 -0.017 0.000 1.046 18 E HN 0.248 nan 8.360 nan 0.000 0.409 19 D N 4.235 124.619 120.400 -0.027 0.000 2.453 19 D HA 0.014 4.654 4.640 -0.000 0.000 0.223 19 D C 0.715 177.004 176.300 -0.017 0.000 1.183 19 D CA -0.016 53.972 54.000 -0.019 0.000 0.933 19 D CB 0.450 41.237 40.800 -0.022 0.000 1.038 19 D HN 0.287 nan 8.370 nan 0.000 0.513 20 K N 2.713 123.105 120.400 -0.013 0.000 1.965 20 K HA -0.171 4.149 4.320 -0.000 0.000 0.220 20 K C 1.501 178.095 176.600 -0.010 0.000 1.046 20 K CA 0.976 57.256 56.287 -0.011 0.000 0.974 20 K CB -0.263 32.233 32.500 -0.008 0.000 0.738 20 K HN 0.481 nan 8.250 nan 0.000 0.444 21 E N 1.187 121.382 120.200 -0.008 0.000 2.024 21 E HA -0.231 4.119 4.350 -0.000 0.000 0.236 21 E C 1.506 178.101 176.600 -0.009 0.000 0.995 21 E CA 1.239 57.635 56.400 -0.008 0.000 0.904 21 E CB -0.357 29.339 29.700 -0.007 0.000 0.823 21 E HN 0.256 nan 8.360 nan 0.000 0.552 22 N N 1.758 120.452 118.700 -0.010 0.000 2.466 22 N HA -0.059 4.681 4.740 -0.000 0.000 0.211 22 N C -0.792 174.711 175.510 -0.013 0.000 1.256 22 N CA 0.071 53.115 53.050 -0.010 0.000 0.840 22 N CB -0.580 37.901 38.487 -0.010 0.000 1.079 22 N HN 0.174 nan 8.380 nan 0.000 0.466 23 N N 1.423 120.115 118.700 -0.014 0.000 2.601 23 N HA -0.249 4.491 4.740 -0.000 0.000 0.298 23 N C -0.625 174.871 175.510 -0.022 0.000 1.227 23 N CA 0.982 54.022 53.050 -0.017 0.000 0.732 23 N CB -0.380 38.099 38.487 -0.014 0.000 0.964 23 N HN 0.609 nan 8.380 nan 0.000 0.549 24 R N -1.404 119.078 120.500 -0.030 0.000 2.752 24 R HA 0.577 4.917 4.340 -0.000 0.000 0.277 24 R C -1.639 174.624 176.300 -0.063 0.000 1.024 24 R CA -1.160 54.916 56.100 -0.041 0.000 0.866 24 R CB 0.550 30.830 30.300 -0.034 0.000 1.278 24 R HN 0.028 nan 8.270 nan 0.000 0.473 25 L N 1.407 122.573 121.223 -0.094 0.000 2.275 25 L HA 0.463 4.803 4.340 -0.000 0.000 0.288 25 L C -0.991 175.768 176.870 -0.185 0.000 1.046 25 L CA -0.806 53.937 54.840 -0.160 0.000 0.805 25 L CB 1.394 43.305 42.059 -0.246 0.000 1.193 25 L HN 0.579 nan 8.230 nan 0.000 0.426 26 L N 6.683 127.815 121.223 -0.151 0.000 2.371 26 L HA 0.336 4.676 4.340 -0.000 0.000 0.262 26 L C -0.265 176.633 176.870 0.047 0.000 1.054 26 L CA -0.309 54.496 54.840 -0.059 0.000 0.924 26 L CB 0.192 42.250 42.059 -0.002 0.000 1.295 26 L HN 0.526 nan 8.230 nan 0.000 0.441 27 F N 2.430 122.437 119.950 0.094 0.000 2.485 27 F HA 0.174 4.701 4.527 0.000 0.000 0.327 27 F C 0.582 176.479 175.800 0.162 0.000 1.203 27 F CA -0.164 57.916 58.000 0.132 0.000 1.295 27 F CB 1.011 40.097 39.000 0.143 0.000 1.191 27 F HN 0.486 nan 8.300 nan 0.000 0.588 28 E N 0.197 120.648 120.200 0.418 0.000 2.748 28 E HA 0.178 4.528 4.350 -0.000 0.000 0.320 28 E C -1.552 175.202 176.600 0.257 0.000 0.996 28 E CA -1.032 55.554 56.400 0.311 0.000 0.835 28 E CB -0.020 29.810 29.700 0.217 0.000 1.265 28 E HN 0.721 nan 8.360 nan 0.000 0.420 29 c N 5.370 124.106 118.600 0.228 0.000 2.651 29 c HA 0.396 4.966 4.570 -0.000 0.000 0.410 29 c C 1.096 175.226 174.090 0.067 0.000 1.372 29 c CA -0.007 56.419 56.329 0.162 0.000 1.707 29 c CB -0.563 42.011 42.510 0.105 0.000 2.501 29 c HN 0.857 nan 8.230 nan 0.000 0.598 30 R N 3.923 124.401 120.500 -0.037 0.000 3.541 30 R HA 0.154 4.494 4.340 -0.000 0.000 0.277 30 R C 0.574 176.860 176.300 -0.024 0.000 1.539 30 R CA 0.200 56.246 56.100 -0.089 0.000 1.338 30 R CB -0.201 29.946 30.300 -0.256 0.000 1.343 30 R HN 0.803 nan 8.270 nan 0.000 0.623 31 T N -1.137 113.433 114.554 0.026 0.000 3.085 31 T HA 0.029 4.379 4.350 -0.000 0.000 0.241 31 T C 1.594 176.315 174.700 0.035 0.000 0.988 31 T CA 0.865 62.984 62.100 0.032 0.000 1.117 31 T CB 0.078 68.971 68.868 0.042 0.000 0.978 31 T HN 0.665 nan 8.240 nan 0.000 0.454 32 C N -0.712 118.621 119.300 0.055 0.000 3.434 32 C HA 0.699 5.159 4.460 -0.000 0.000 0.227 32 C C 1.694 176.726 174.990 0.069 0.000 2.110 32 C CA 0.633 59.691 59.018 0.065 0.000 1.357 32 C CB 0.441 28.236 27.740 0.093 0.000 1.454 32 C HN 0.379 nan 8.230 nan 0.000 0.755 33 S N -2.010 113.755 115.700 0.108 0.000 3.227 33 S HA 0.066 4.536 4.470 -0.000 0.000 0.128 33 S C -0.066 174.632 174.600 0.163 0.000 0.784 33 S CA -0.081 58.180 58.200 0.101 0.000 1.586 33 S CB -1.258 61.981 63.200 0.065 0.000 1.028 33 S HN 0.732 nan 8.310 nan 0.000 0.649 34 Y N 3.328 123.657 120.300 0.048 0.000 2.945 34 Y HA 0.155 4.705 4.550 0.000 0.000 0.350 34 Y C -0.182 175.762 175.900 0.073 0.000 1.279 34 Y CA 0.888 59.023 58.100 0.058 0.000 1.475 34 Y CB 0.374 38.873 38.460 0.064 0.000 1.330 34 Y HN 0.096 nan 8.280 nan 0.000 0.661 35 V N 3.372 123.272 119.914 -0.023 0.000 3.147 35 V HA 0.314 4.434 4.120 -0.000 0.000 0.299 35 V C -1.416 174.635 176.094 -0.072 0.000 1.302 35 V CA -0.838 61.525 62.300 0.105 0.000 1.015 35 V CB 2.253 34.087 31.823 0.019 0.000 1.086 35 V HN 0.799 nan 8.190 nan 0.000 0.437 36 E N 1.133 121.456 120.200 0.206 0.000 2.367 36 E HA 0.618 4.968 4.350 -0.000 0.000 0.273 36 E C -1.078 175.622 176.600 0.166 0.000 0.903 36 E CA -1.052 55.451 56.400 0.172 0.000 0.764 36 E CB 2.622 32.507 29.700 0.308 0.000 1.252 36 E HN 0.788 nan 8.360 nan 0.000 0.446 37 E N 1.290 121.543 120.200 0.090 0.000 2.390 37 E HA 0.409 4.759 4.350 -0.000 0.000 0.261 37 E C -0.247 176.395 176.600 0.069 0.000 1.076 37 E CA -0.779 55.647 56.400 0.042 0.000 0.905 37 E CB 0.764 30.474 29.700 0.017 0.000 0.984 37 E HN 0.613 nan 8.360 nan 0.000 0.427 38 A N 2.786 125.581 122.820 -0.041 0.000 2.580 38 A HA 0.138 4.458 4.320 -0.000 0.000 0.244 38 A C 1.256 178.882 177.584 0.070 0.000 1.045 38 A CA 0.484 52.467 52.037 -0.091 0.000 0.761 38 A CB -0.128 18.761 19.000 -0.184 0.000 0.962 38 A HN 0.846 nan 8.150 nan 0.000 0.512 39 G N 1.557 110.490 108.800 0.221 0.000 2.453 39 G HA2 0.218 4.178 3.960 -0.000 0.000 0.215 39 G HA3 0.218 4.178 3.960 -0.000 0.000 0.215 39 G C 0.752 175.723 174.900 0.118 0.000 1.201 39 G CA 1.511 46.734 45.100 0.205 0.000 0.784 39 G HN 1.969 nan 8.290 nan 0.000 0.545 40 S N -1.762 114.005 115.700 0.111 0.000 2.611 40 S HA 0.507 4.977 4.470 -0.000 0.000 0.268 40 S C -2.669 171.945 174.600 0.024 0.000 1.156 40 S CA -0.428 57.806 58.200 0.056 0.000 0.817 40 S CB 1.581 64.823 63.200 0.070 0.000 1.122 40 S HN -0.036 nan 8.310 nan 0.000 0.466 41 P HA 0.202 nan 4.420 nan 0.000 0.236 41 P C 0.437 177.752 177.300 0.027 0.000 1.177 41 P CA -0.076 63.013 63.100 -0.019 0.000 0.773 41 P CB -0.082 31.609 31.700 -0.016 0.000 0.878 42 L N 0.734 121.996 121.223 0.065 0.000 2.514 42 L HA -0.009 4.331 4.340 -0.000 0.000 0.280 42 L C 1.124 178.078 176.870 0.139 0.000 1.223 42 L CA 0.615 55.511 54.840 0.093 0.000 0.864 42 L CB 0.370 42.486 42.059 0.096 0.000 1.118 42 L HN -0.162 nan 8.230 nan 0.000 0.494 43 V N 4.811 124.812 119.914 0.144 0.000 3.264 43 V HA 0.169 4.289 4.120 -0.000 0.000 0.262 43 V C -0.854 175.350 176.094 0.184 0.000 1.616 43 V CA -0.301 62.105 62.300 0.177 0.000 1.033 43 V CB 0.280 32.185 31.823 0.136 0.000 0.865 43 V HN 0.743 nan 8.190 nan 0.000 0.420 44 Y N 1.096 121.403 120.300 0.012 0.000 2.390 44 Y HA 0.707 5.257 4.550 -0.000 0.000 0.324 44 Y C -0.761 175.143 175.900 0.006 0.000 1.151 44 Y CA -0.935 57.152 58.100 -0.022 0.000 1.053 44 Y CB 1.384 39.820 38.460 -0.039 0.000 1.277 44 Y HN 0.149 nan 8.280 nan 0.000 0.432 45 R N 3.336 123.587 120.500 -0.414 0.000 2.807 45 R HA 0.434 4.774 4.340 -0.000 0.000 0.276 45 R C -0.939 175.120 176.300 -0.401 0.000 0.979 45 R CA -0.319 55.646 56.100 -0.226 0.000 0.928 45 R CB 1.238 31.486 30.300 -0.087 0.000 1.191 45 R HN 0.861 nan 8.270 nan 0.000 0.471 46 H N 1.259 120.190 119.070 -0.231 0.000 2.179 46 H HA 0.369 4.925 4.556 -0.000 0.000 0.246 46 H C -0.715 174.560 175.328 -0.088 0.000 0.904 46 H CA 1.165 57.100 56.048 -0.188 0.000 1.113 46 H CB 0.680 30.430 29.762 -0.020 0.000 1.396 46 H HN 0.684 nan 8.280 nan 0.000 0.484 47 E N -0.329 119.888 120.200 0.029 0.000 7.817 47 E HA -0.195 4.155 4.350 -0.000 0.000 0.465 47 E C -0.359 176.125 176.600 -0.194 0.000 0.577 47 E CA 0.998 57.369 56.400 -0.048 0.000 1.011 47 E CB -0.666 29.032 29.700 -0.004 0.000 0.978 47 E HN 0.420 nan 8.360 nan 0.000 0.274 48 L N 1.162 122.290 121.223 -0.158 0.000 3.467 48 L HA 0.394 4.734 4.340 -0.000 0.000 0.315 48 L C 0.450 177.269 176.870 -0.084 0.000 1.184 48 L CA 0.009 54.738 54.840 -0.186 0.000 1.124 48 L CB 0.729 42.668 42.059 -0.201 0.000 1.585 48 L HN 0.391 nan 8.230 nan 0.000 0.617 49 I N 0.642 121.179 120.570 -0.056 0.000 2.476 49 I HA 0.323 4.493 4.170 -0.000 0.000 0.281 49 I C -0.816 175.295 176.117 -0.009 0.000 1.040 49 I CA 0.062 61.348 61.300 -0.022 0.000 1.094 49 I CB 1.984 39.975 38.000 -0.016 0.000 1.219 49 I HN -0.055 nan 8.210 nan 0.000 0.450 50 T N 3.949 118.505 114.554 0.002 0.000 2.829 50 T HA 0.346 4.696 4.350 -0.000 0.000 0.280 50 T C 0.534 175.252 174.700 0.030 0.000 0.999 50 T CA -0.685 61.422 62.100 0.013 0.000 0.983 50 T CB 1.755 70.629 68.868 0.009 0.000 0.968 50 T HN 0.372 nan 8.240 nan 0.000 0.446 51 N N 0.892 119.613 118.700 0.036 0.000 2.254 51 N HA 0.107 4.847 4.740 -0.000 0.000 0.190 51 N C 0.317 175.848 175.510 0.034 0.000 1.107 51 N CA -0.129 52.953 53.050 0.054 0.000 0.869 51 N CB 0.216 38.745 38.487 0.070 0.000 0.983 51 N HN 0.556 nan 8.380 nan 0.000 0.487 52 I N 0.827 121.408 120.570 0.019 0.000 2.352 52 I HA 0.291 4.461 4.170 -0.000 0.000 0.303 52 I C 0.905 177.018 176.117 -0.008 0.000 1.194 52 I CA 0.276 61.579 61.300 0.005 0.000 1.518 52 I CB -0.647 37.357 38.000 0.006 0.000 1.489 52 I HN 0.205 nan 8.210 nan 0.000 0.702 53 G N 4.360 113.145 108.800 -0.026 0.000 4.080 53 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.219 53 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.219 53 G C 0.801 175.651 174.900 -0.082 0.000 0.843 53 G CA 0.091 45.164 45.100 -0.044 0.000 0.856 53 G HN 0.467 nan 8.290 nan 0.000 0.616 54 E N 0.661 120.807 120.200 -0.090 0.000 2.002 54 E HA -0.057 4.293 4.350 -0.000 0.000 0.205 54 E C 1.120 177.440 176.600 -0.467 0.000 1.020 54 E CA 1.406 57.674 56.400 -0.220 0.000 0.856 54 E CB -0.232 29.393 29.700 -0.125 0.000 0.788 54 E HN 0.261 nan 8.360 nan 0.000 0.477 55 T N -0.314 113.973 114.554 -0.444 0.000 2.802 55 T HA 0.430 4.780 4.350 -0.000 0.000 0.305 55 T C -0.391 174.188 174.700 -0.202 0.000 1.053 55 T CA 0.246 62.156 62.100 -0.316 0.000 1.058 55 T CB 0.818 69.597 68.868 -0.149 0.000 0.988 55 T HN 0.395 nan 8.240 nan 0.000 0.539 56 A N 0.203 122.917 122.820 -0.176 0.000 2.571 56 A HA 0.577 4.897 4.320 -0.000 0.000 0.296 56 A C 0.421 177.898 177.584 -0.177 0.000 1.005 56 A CA -0.180 51.764 52.037 -0.154 0.000 0.682 56 A CB -0.088 18.814 19.000 -0.164 0.000 1.292 56 A HN 1.601 nan 8.150 nan 0.000 0.420 57 G N -0.070 108.649 108.800 -0.134 0.000 2.359 57 G HA2 0.112 4.072 3.960 -0.000 0.000 0.278 57 G HA3 0.112 4.072 3.960 -0.000 0.000 0.278 57 G C 0.133 174.945 174.900 -0.147 0.000 0.872 57 G CA 0.668 45.687 45.100 -0.134 0.000 1.185 57 G HN 1.717 nan 8.290 nan 0.000 0.474 58 V N 0.461 120.321 119.914 -0.091 0.000 2.350 58 V HA 0.576 4.696 4.120 -0.000 0.000 0.276 58 V C 0.237 176.318 176.094 -0.022 0.000 1.028 58 V CA -0.674 61.599 62.300 -0.045 0.000 0.860 58 V CB 1.840 33.671 31.823 0.014 0.000 0.990 58 V HN 0.345 nan 8.190 nan 0.000 0.453 59 V N 4.086 123.990 119.914 -0.018 0.000 2.567 59 V HA 0.235 4.355 4.120 -0.000 0.000 0.298 59 V C 0.787 176.884 176.094 0.006 0.000 1.047 59 V CA -0.484 61.809 62.300 -0.011 0.000 0.880 59 V CB 1.581 33.385 31.823 -0.031 0.000 1.009 59 V HN 0.804 nan 8.190 nan 0.000 0.429 60 Q N 2.532 122.343 119.800 0.018 0.000 2.274 60 Q HA -0.284 4.056 4.340 -0.000 0.000 0.217 60 Q C 1.527 177.538 176.000 0.019 0.000 1.008 60 Q CA 2.794 58.613 55.803 0.027 0.000 0.925 60 Q CB -0.030 28.723 28.738 0.026 0.000 0.957 60 Q HN 0.833 nan 8.270 nan 0.000 0.416 61 D N -0.535 119.868 120.400 0.005 0.000 2.310 61 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 61 D C 1.716 178.013 176.300 -0.004 0.000 0.965 61 D CA 0.676 54.676 54.000 -0.000 0.000 0.879 61 D CB -0.164 40.631 40.800 -0.009 0.000 0.921 61 D HN 0.415 nan 8.370 nan 0.000 0.510 62 I N 1.467 122.033 120.570 -0.007 0.000 2.181 62 I HA -0.292 3.878 4.170 -0.000 0.000 0.247 62 I C 2.260 178.379 176.117 0.004 0.000 1.081 62 I CA 1.572 62.864 61.300 -0.014 0.000 1.340 62 I CB -0.168 37.832 38.000 -0.000 0.000 1.036 62 I HN 0.011 nan 8.210 nan 0.000 0.417 63 G N -0.757 108.057 108.800 0.024 0.000 2.516 63 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.221 63 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.221 63 G C 1.594 176.503 174.900 0.015 0.000 1.107 63 G CA 1.158 46.276 45.100 0.031 0.000 0.747 63 G HN 0.584 nan 8.290 nan 0.000 0.567 64 S N -0.764 114.938 115.700 0.003 0.000 2.545 64 S HA 0.061 4.531 4.470 -0.000 0.000 0.232 64 S C 0.810 175.401 174.600 -0.015 0.000 1.070 64 S CA 0.222 58.420 58.200 -0.003 0.000 0.923 64 S CB -0.035 63.163 63.200 -0.003 0.000 0.806 64 S HN 0.220 nan 8.310 nan 0.000 0.506 65 D N 4.475 124.860 120.400 -0.025 0.000 2.662 65 D HA 0.011 4.651 4.640 -0.000 0.000 0.233 65 D C -1.713 174.564 176.300 -0.038 0.000 1.129 65 D CA -0.516 53.461 54.000 -0.038 0.000 0.851 65 D CB 1.302 42.069 40.800 -0.056 0.000 1.152 65 D HN 0.214 nan 8.370 nan 0.000 0.507 66 P HA 0.006 nan 4.420 nan 0.000 0.255 66 P C 0.973 178.246 177.300 -0.044 0.000 1.248 66 P CA 0.418 63.498 63.100 -0.034 0.000 0.807 66 P CB 0.041 31.727 31.700 -0.023 0.000 1.150 67 T N -3.586 110.935 114.554 -0.054 0.000 3.107 67 T HA 0.168 4.518 4.350 -0.000 0.000 0.249 67 T C 0.648 175.295 174.700 -0.088 0.000 1.096 67 T CA -0.054 62.010 62.100 -0.061 0.000 1.012 67 T CB -0.513 68.321 68.868 -0.057 0.000 0.977 67 T HN -0.021 nan 8.240 nan 0.000 0.527 68 L N 3.684 124.847 121.223 -0.100 0.000 2.265 68 L HA 0.421 4.761 4.340 -0.000 0.000 0.288 68 L C -1.948 174.801 176.870 -0.202 0.000 1.058 68 L CA -2.383 52.365 54.840 -0.153 0.000 0.809 68 L CB 1.080 43.075 42.059 -0.108 0.000 1.179 68 L HN 0.103 nan 8.230 nan 0.000 0.429 69 P HA 0.212 nan 4.420 nan 0.000 0.272 69 P C -1.120 175.942 177.300 -0.397 0.000 1.240 69 P CA -0.449 62.431 63.100 -0.367 0.000 0.791 69 P CB 0.910 32.295 31.700 -0.525 0.000 0.978 70 R N 0.293 120.743 120.500 -0.083 0.000 2.538 70 R HA 0.399 4.739 4.340 -0.000 0.000 0.292 70 R C 0.226 176.702 176.300 0.293 0.000 1.008 70 R CA -0.601 55.550 56.100 0.085 0.000 0.896 70 R CB 1.869 32.207 30.300 0.063 0.000 1.187 70 R HN 0.602 nan 8.270 nan 0.000 0.440 71 S N 0.399 116.374 115.700 0.458 0.000 2.681 71 S HA 0.163 4.633 4.470 -0.000 0.000 0.270 71 S C 0.392 175.142 174.600 0.251 0.000 1.209 71 S CA -0.668 57.775 58.200 0.406 0.000 0.988 71 S CB 1.023 64.560 63.200 0.561 0.000 1.006 71 S HN 0.720 nan 8.310 nan 0.000 0.558 72 D N -0.549 119.952 120.400 0.167 0.000 2.755 72 D HA 0.208 4.848 4.640 -0.000 0.000 0.257 72 D C 0.544 176.876 176.300 0.053 0.000 1.291 72 D CA -0.483 53.574 54.000 0.096 0.000 0.836 72 D CB 0.117 40.951 40.800 0.057 0.000 1.059 72 D HN 0.355 nan 8.370 nan 0.000 0.486 73 R N 0.582 121.126 120.500 0.074 0.000 2.225 73 R HA 0.440 4.780 4.340 -0.000 0.000 0.139 73 R C 0.319 176.588 176.300 -0.052 0.000 0.745 73 R CA -0.360 55.733 56.100 -0.012 0.000 1.634 73 R CB 0.405 30.685 30.300 -0.034 0.000 1.019 73 R HN 0.124 nan 8.270 nan 0.000 0.629 74 E N -0.355 119.752 120.200 -0.155 0.000 2.390 74 E HA 0.230 4.580 4.350 -0.000 0.000 0.277 74 E C -1.154 175.170 176.600 -0.459 0.000 0.939 74 E CA -0.680 55.576 56.400 -0.240 0.000 0.769 74 E CB 2.404 31.900 29.700 -0.339 0.000 1.251 74 E HN 0.624 nan 8.360 nan 0.000 0.450 75 C N -0.473 118.615 119.300 -0.354 0.000 2.358 75 C HA 0.586 5.046 4.460 -0.000 0.000 0.354 75 C C -1.768 173.085 174.990 -0.229 0.000 1.183 75 C CA -1.684 56.898 59.018 -0.727 0.000 2.150 75 C CB 1.046 28.735 27.740 -0.086 0.000 2.361 75 C HN 0.574 nan 8.230 nan 0.000 0.535 76 P HA 0.049 nan 4.420 nan 0.000 0.226 76 P C 1.294 178.556 177.300 -0.064 0.000 1.161 76 P CA 1.257 64.359 63.100 0.003 0.000 0.804 76 P CB 0.148 31.837 31.700 -0.019 0.000 0.829 77 K N -0.575 119.793 120.400 -0.054 0.000 1.997 77 K HA -0.044 4.276 4.320 -0.000 0.000 0.212 77 K C 1.975 178.482 176.600 -0.155 0.000 1.033 77 K CA 1.408 57.589 56.287 -0.177 0.000 0.950 77 K CB -1.323 31.000 32.500 -0.295 0.000 0.751 77 K HN 0.067 nan 8.250 nan 0.000 0.444 78 c N 1.977 120.559 118.600 -0.030 0.000 2.460 78 c HA -0.022 4.548 4.570 -0.000 0.000 0.291 78 c C 0.724 174.899 174.090 0.141 0.000 1.493 78 c CA 0.153 56.512 56.329 0.049 0.000 1.748 78 c CB -2.241 40.324 42.510 0.091 0.000 1.656 78 c HN 0.442 nan 8.230 nan 0.000 0.576 79 H N 1.283 120.337 119.070 -0.027 0.000 3.029 79 H HA -0.182 4.374 4.556 0.000 0.000 0.313 79 H C 1.068 176.388 175.328 -0.014 0.000 0.989 79 H CA 1.294 57.322 56.048 -0.033 0.000 1.208 79 H CB -1.706 28.036 29.762 -0.033 0.000 1.367 79 H HN 0.815 nan 8.280 nan 0.000 0.341 80 S N -0.329 115.419 115.700 0.080 0.000 2.632 80 S HA 0.422 4.892 4.470 -0.000 0.000 0.267 80 S C 0.928 175.549 174.600 0.035 0.000 1.276 80 S CA -0.869 57.361 58.200 0.051 0.000 0.998 80 S CB 1.889 65.137 63.200 0.080 0.000 0.953 80 S HN 0.325 nan 8.310 nan 0.000 0.547 81 R N 1.303 121.826 120.500 0.037 0.000 3.534 81 R HA 0.248 4.588 4.340 -0.000 0.000 0.312 81 R C -0.678 175.685 176.300 0.104 0.000 1.419 81 R CA -0.110 56.022 56.100 0.054 0.000 1.262 81 R CB -0.130 30.185 30.300 0.026 0.000 1.437 81 R HN 0.651 nan 8.270 nan 0.000 0.627 82 E N 2.025 122.306 120.200 0.136 0.000 2.220 82 E HA 0.285 4.635 4.350 -0.000 0.000 0.256 82 E C -0.394 176.329 176.600 0.206 0.000 0.881 82 E CA -0.382 56.106 56.400 0.148 0.000 0.766 82 E CB 1.674 31.442 29.700 0.113 0.000 1.187 82 E HN 0.343 nan 8.360 nan 0.000 0.419 83 N N 0.299 119.133 118.700 0.224 0.000 3.506 83 N HA 0.632 5.372 4.740 -0.000 0.000 0.331 83 N C -1.123 174.488 175.510 0.167 0.000 1.631 83 N CA -0.892 52.314 53.050 0.259 0.000 0.786 83 N CB 2.154 40.896 38.487 0.424 0.000 2.023 83 N HN 0.111 nan 8.380 nan 0.000 0.621 84 V N 1.011 120.995 119.914 0.116 0.000 2.839 84 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 84 V C -1.729 174.270 176.094 -0.158 0.000 1.397 84 V CA -0.763 61.519 62.300 -0.030 0.000 0.938 84 V CB 1.156 32.995 31.823 0.026 0.000 1.112 84 V HN 0.754 nan 8.190 nan 0.000 0.443 85 F N 5.832 125.574 119.950 -0.347 0.000 2.790 85 F HA 1.087 5.614 4.527 -0.000 0.000 0.386 85 F C -0.879 174.580 175.800 -0.568 0.000 1.206 85 F CA -1.652 55.772 58.000 -0.960 0.000 1.109 85 F CB 1.430 39.536 39.000 -1.490 0.000 1.469 85 F HN 0.613 nan 8.300 nan 0.000 0.513 86 F N -2.675 117.339 119.950 0.107 0.000 2.845 86 F HA 0.309 4.836 4.527 -0.000 0.000 0.330 86 F C -1.401 174.504 175.800 0.175 0.000 1.130 86 F CA -1.651 56.401 58.000 0.085 0.000 0.914 86 F CB 0.064 39.017 39.000 -0.079 0.000 1.331 86 F HN 0.724 nan 8.300 nan 0.000 0.463 87 Q N 0.907 120.938 119.800 0.384 0.000 2.417 87 Q HA 0.432 4.772 4.340 -0.000 0.000 0.241 87 Q C 0.240 176.536 176.000 0.493 0.000 1.008 87 Q CA -0.295 55.707 55.803 0.332 0.000 0.901 87 Q CB 1.203 30.054 28.738 0.189 0.000 1.259 87 Q HN 0.821 nan 8.270 nan 0.000 0.489 88 S N 1.063 117.094 115.700 0.552 0.000 2.702 88 S HA -0.115 4.355 4.470 -0.000 0.000 0.314 88 S C 0.715 175.428 174.600 0.189 0.000 1.244 88 S CA 0.020 58.504 58.200 0.474 0.000 1.058 88 S CB 0.409 63.884 63.200 0.459 0.000 0.783 88 S HN 0.517 nan 8.310 nan 0.000 0.503 89 Q N 2.656 122.486 119.800 0.050 0.000 2.431 89 Q HA 0.075 4.415 4.340 -0.000 0.000 0.210 89 Q C 0.209 176.200 176.000 -0.014 0.000 0.958 89 Q CA 0.484 56.274 55.803 -0.022 0.000 0.957 89 Q CB 0.035 28.698 28.738 -0.126 0.000 1.007 89 Q HN 0.732 nan 8.270 nan 0.000 0.511 90 Q N 0.804 120.616 119.800 0.020 0.000 2.288 90 Q HA 0.224 4.564 4.340 -0.000 0.000 0.254 90 Q C 0.018 176.033 176.000 0.025 0.000 0.932 90 Q CA 0.019 55.832 55.803 0.016 0.000 0.902 90 Q CB 0.976 29.734 28.738 0.033 0.000 1.203 90 Q HN 0.003 nan 8.270 nan 0.000 0.415 91 R N 2.780 123.287 120.500 0.012 0.000 3.057 91 R HA 0.280 4.620 4.340 -0.000 0.000 0.291 91 R C -0.360 175.949 176.300 0.015 0.000 1.394 91 R CA -0.327 55.783 56.100 0.016 0.000 1.630 91 R CB 0.605 30.909 30.300 0.006 0.000 1.268 91 R HN 0.412 nan 8.270 nan 0.000 0.621 92 R N 0.546 121.058 120.500 0.020 0.000 2.598 92 R HA 0.212 4.552 4.340 -0.000 0.000 0.279 92 R C 0.835 177.146 176.300 0.019 0.000 0.984 92 R CA -0.357 55.753 56.100 0.017 0.000 0.999 92 R CB 1.142 31.452 30.300 0.017 0.000 1.114 92 R HN 0.097 nan 8.270 nan 0.000 0.493 93 K N 0.569 120.977 120.400 0.014 0.000 2.057 93 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 93 K C 0.396 177.005 176.600 0.015 0.000 1.049 93 K CA 1.799 58.094 56.287 0.013 0.000 0.931 93 K CB 0.029 32.535 32.500 0.010 0.000 0.714 93 K HN 0.624 nan 8.250 nan 0.000 0.440 94 D N 0.653 121.062 120.400 0.014 0.000 2.690 94 D HA 0.002 4.642 4.640 -0.000 0.000 0.236 94 D C -0.496 175.816 176.300 0.020 0.000 1.218 94 D CA -0.080 53.928 54.000 0.014 0.000 0.829 94 D CB -0.209 40.597 40.800 0.009 0.000 1.009 94 D HN -0.138 nan 8.370 nan 0.000 0.482 95 T N -0.138 114.432 114.554 0.027 0.000 2.943 95 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 95 T C 0.249 174.971 174.700 0.037 0.000 1.015 95 T CA -0.862 61.261 62.100 0.039 0.000 1.042 95 T CB 1.378 70.279 68.868 0.055 0.000 1.055 95 T HN 0.269 nan 8.240 nan 0.000 0.500 96 S N 1.855 117.580 115.700 0.040 0.000 2.510 96 S HA 0.134 4.604 4.470 -0.000 0.000 0.279 96 S C 0.696 175.305 174.600 0.014 0.000 1.284 96 S CA -0.687 57.524 58.200 0.018 0.000 1.059 96 S CB -0.038 63.163 63.200 0.003 0.000 0.901 96 S HN 0.784 nan 8.310 nan 0.000 0.491 97 M N 4.051 123.650 119.600 -0.002 0.000 2.964 97 M HA 0.106 4.586 4.480 -0.000 0.000 0.195 97 M C -0.715 175.557 176.300 -0.047 0.000 1.214 97 M CA -0.070 55.226 55.300 -0.006 0.000 1.151 97 M CB -0.841 31.754 32.600 -0.008 0.000 1.747 97 M HN 0.605 nan 8.290 nan 0.000 0.438 98 V N 0.952 120.817 119.914 -0.080 0.000 2.953 98 V HA 0.261 4.381 4.120 -0.000 0.000 0.304 98 V C 0.431 176.350 176.094 -0.292 0.000 1.073 98 V CA -0.545 61.633 62.300 -0.204 0.000 1.064 98 V CB 1.485 33.124 31.823 -0.306 0.000 1.047 98 V HN 0.352 nan 8.190 nan 0.000 0.478 99 L N 1.997 122.982 121.223 -0.397 0.000 2.332 99 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 99 L C -1.178 175.267 176.870 -0.707 0.000 1.016 99 L CA -0.382 54.184 54.840 -0.457 0.000 0.809 99 L CB 1.777 43.601 42.059 -0.392 0.000 1.280 99 L HN 0.484 nan 8.230 nan 0.000 0.447 100 F N 0.302 119.873 119.950 -0.632 0.000 2.581 100 F HA 0.532 5.059 4.527 -0.000 0.000 0.311 100 F C -0.665 174.506 175.800 -1.048 0.000 1.113 100 F CA -0.512 57.162 58.000 -0.544 0.000 0.935 100 F CB 1.780 40.489 39.000 -0.484 0.000 1.232 100 F HN 0.033 nan 8.300 nan 0.000 0.445 101 F N 1.428 120.986 119.950 -0.653 0.000 2.561 101 F HA 0.788 5.315 4.527 0.000 0.000 0.321 101 F C -0.510 174.969 175.800 -0.536 0.000 1.065 101 F CA -1.570 55.942 58.000 -0.813 0.000 0.934 101 F CB 1.801 39.845 39.000 -1.594 0.000 1.215 101 F HN 0.024 nan 8.300 nan 0.000 0.471 102 V N 1.929 121.812 119.914 -0.051 0.000 2.376 102 V HA 0.264 4.384 4.120 -0.000 0.000 0.287 102 V C -0.012 176.217 176.094 0.225 0.000 1.015 102 V CA -1.094 61.282 62.300 0.125 0.000 0.834 102 V CB 1.295 33.223 31.823 0.175 0.000 1.001 102 V HN 1.065 nan 8.190 nan 0.000 0.428 103 C N 5.503 125.019 119.300 0.361 0.000 2.705 103 C HA 0.325 4.785 4.460 -0.000 0.000 0.365 103 C C 1.637 176.773 174.990 0.243 0.000 1.353 103 C CA -0.120 59.129 59.018 0.385 0.000 2.339 103 C CB 0.039 28.023 27.740 0.406 0.000 2.576 103 C HN 0.920 nan 8.230 nan 0.000 0.716 104 L N 2.578 123.918 121.223 0.195 0.000 2.664 104 L HA 0.137 4.477 4.340 -0.000 0.000 0.233 104 L C 1.871 178.810 176.870 0.114 0.000 1.113 104 L CA 0.424 55.347 54.840 0.139 0.000 0.896 104 L CB -0.015 42.113 42.059 0.115 0.000 1.163 104 L HN 0.846 nan 8.230 nan 0.000 0.497 105 S N -0.871 114.902 115.700 0.121 0.000 2.559 105 S HA 0.026 4.496 4.470 -0.000 0.000 0.226 105 S C 1.056 175.710 174.600 0.090 0.000 1.000 105 S CA -0.055 58.201 58.200 0.092 0.000 0.948 105 S CB 0.171 63.420 63.200 0.081 0.000 0.870 105 S HN 0.611 nan 8.310 nan 0.000 0.497 106 c N -0.788 117.884 118.600 0.121 0.000 3.865 106 c HA 0.540 5.110 4.570 -0.000 0.000 0.297 106 c C 0.839 175.021 174.090 0.154 0.000 1.758 106 c CA -0.548 55.848 56.329 0.111 0.000 1.778 106 c CB -1.026 41.547 42.510 0.105 0.000 3.158 106 c HN 0.229 nan 8.230 nan 0.000 0.598 107 S N 1.922 117.721 115.700 0.165 0.000 3.367 107 S HA -0.262 4.208 4.470 -0.000 0.000 0.375 107 S C 0.086 174.834 174.600 0.247 0.000 0.962 107 S CA 1.115 59.421 58.200 0.178 0.000 1.229 107 S CB -1.611 61.663 63.200 0.123 0.000 0.905 107 S HN 0.998 nan 8.310 nan 0.000 0.482 108 H N 0.401 119.579 119.070 0.181 0.000 2.525 108 H HA 0.553 5.109 4.556 0.000 0.000 0.339 108 H C -0.269 175.244 175.328 0.308 0.000 1.109 108 H CA -0.507 55.669 56.048 0.213 0.000 1.352 108 H CB 0.364 30.247 29.762 0.201 0.000 1.461 108 H HN 0.233 nan 8.280 nan 0.000 0.533 109 I N 7.688 128.381 120.570 0.206 0.000 2.328 109 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 109 I C -0.596 175.506 176.117 -0.024 0.000 1.012 109 I CA -0.295 61.044 61.300 0.066 0.000 1.195 109 I CB -0.182 37.906 38.000 0.146 0.000 1.350 109 I HN 0.448 nan 8.210 nan 0.000 0.464 110 F N 2.387 122.242 119.950 -0.158 0.000 2.618 110 F HA 0.929 5.456 4.527 0.000 0.000 0.332 110 F C -0.133 175.723 175.800 0.094 0.000 1.061 110 F CA -0.734 57.193 58.000 -0.121 0.000 0.974 110 F CB 1.468 40.294 39.000 -0.289 0.000 1.310 110 F HN 0.166 nan 8.300 nan 0.000 0.491 111 T N -0.126 114.525 114.554 0.160 0.000 2.916 111 T HA 0.278 4.628 4.350 -0.000 0.000 0.292 111 T C 0.604 175.290 174.700 -0.023 0.000 1.055 111 T CA -0.073 62.046 62.100 0.031 0.000 1.009 111 T CB 1.728 70.549 68.868 -0.078 0.000 1.118 111 T HN 0.846 nan 8.240 nan 0.000 0.497 112 S N 0.420 116.118 115.700 -0.003 0.000 2.489 112 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 112 S C 0.560 175.109 174.600 -0.084 0.000 0.995 112 S CA 0.163 58.346 58.200 -0.029 0.000 0.934 112 S CB -0.126 63.086 63.200 0.019 0.000 0.771 112 S HN 0.685 nan 8.310 nan 0.000 0.522 113 D N 1.385 121.720 120.400 -0.108 0.000 2.351 113 D HA 0.204 4.844 4.640 -0.000 0.000 0.251 113 D C 0.569 176.836 176.300 -0.055 0.000 1.137 113 D CA 0.118 54.063 54.000 -0.091 0.000 0.879 113 D CB 1.313 42.044 40.800 -0.115 0.000 1.181 113 D HN 0.368 nan 8.370 nan 0.000 0.448 114 Q N 2.113 121.886 119.800 -0.045 0.000 2.402 114 Q HA 0.112 4.452 4.340 -0.000 0.000 0.231 114 Q C 0.936 176.923 176.000 -0.022 0.000 0.888 114 Q CA 0.142 55.926 55.803 -0.032 0.000 0.938 114 Q CB 0.829 29.547 28.738 -0.033 0.000 1.086 114 Q HN 0.350 nan 8.270 nan 0.000 0.543 115 K N 0.671 121.057 120.400 -0.023 0.000 3.206 115 K HA 0.101 4.421 4.320 -0.000 0.000 0.284 115 K C -0.080 176.514 176.600 -0.010 0.000 1.082 115 K CA -0.544 55.734 56.287 -0.015 0.000 1.536 115 K CB 0.052 32.543 32.500 -0.015 0.000 1.993 115 K HN -0.029 nan 8.250 nan 0.000 0.646 116 N N 2.603 121.300 118.700 -0.005 0.000 1.314 116 N HA -0.197 4.543 4.740 -0.000 0.000 0.426 116 N C -1.041 174.476 175.510 0.012 0.000 1.126 116 N CA 1.106 54.160 53.050 0.005 0.000 0.738 116 N CB -0.139 38.351 38.487 0.004 0.000 0.924 116 N HN 0.257 nan 8.380 nan 0.000 0.577 117 K N 3.105 123.518 120.400 0.022 0.000 2.087 117 K HA 0.618 4.938 4.320 -0.000 0.000 0.255 117 K C 0.106 176.734 176.600 0.048 0.000 0.988 117 K CA -0.565 55.740 56.287 0.031 0.000 0.915 117 K CB 1.606 34.122 32.500 0.027 0.000 1.043 117 K HN 0.471 nan 8.250 nan 0.000 0.457 118 R N 0.476 121.013 120.500 0.061 0.000 2.644 118 R HA 0.177 4.517 4.340 -0.000 0.000 0.257 118 R C -0.737 175.621 176.300 0.096 0.000 1.082 118 R CA -0.607 55.543 56.100 0.083 0.000 0.927 118 R CB 1.726 32.093 30.300 0.112 0.000 1.258 118 R HN 0.619 nan 8.270 nan 0.000 0.459 119 T N 1.569 116.178 114.554 0.093 0.000 3.144 119 T HA 0.112 4.462 4.350 -0.000 0.000 0.290 119 T C -0.429 174.330 174.700 0.098 0.000 0.966 119 T CA -0.012 62.147 62.100 0.099 0.000 0.907 119 T CB 0.253 69.170 68.868 0.081 0.000 1.152 119 T HN 0.588 nan 8.240 nan 0.000 0.532 120 Q N 0.000 119.859 119.800 0.099 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.855 55.803 0.086 0.000 1.022 120 Q CB 0.000 28.796 28.738 0.097 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481