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 2zwm_1_B DATA FIRST_RESID 1 DATA SEQUENCE DKKILVVDDE KPIADILEFN LRKEGYEVHC AHDGNEAVEM VEELQPDLIL DATA SEQUENCE LDIMLPNKDG VEVCREVRKK YDMPIIMLTA KDSEIDKVIG LEIGADDYVT DATA SEQUENCE KPFSTRELLA RVKANLRRQL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.325 176.300 0.042 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 2 K N 1.394 121.845 120.400 0.084 0.000 2.401 2 K HA 0.218 4.542 4.320 0.007 0.000 0.278 2 K C 0.141 176.848 176.600 0.178 0.000 1.018 2 K CA 0.003 56.385 56.287 0.158 0.000 0.981 2 K CB 0.796 33.464 32.500 0.280 0.000 0.933 2 K HN 0.279 nan 8.250 nan 0.000 0.477 3 K N 3.120 123.582 120.400 0.104 0.000 2.211 3 K HA 0.356 4.680 4.320 0.007 0.000 0.275 3 K C -0.243 176.374 176.600 0.029 0.000 1.024 3 K CA -0.578 55.761 56.287 0.086 0.000 0.887 3 K CB 0.894 33.453 32.500 0.099 0.000 1.084 3 K HN 0.297 nan 8.250 nan 0.000 0.463 4 I N 4.190 124.753 120.570 -0.012 0.000 2.433 4 I HA 0.268 4.442 4.170 0.007 0.000 0.292 4 I C -0.612 175.482 176.117 -0.039 0.000 1.001 4 I CA -1.048 60.197 61.300 -0.091 0.000 1.119 4 I CB 1.292 39.157 38.000 -0.224 0.000 1.289 4 I HN 0.453 nan 8.210 nan 0.000 0.438 5 L N 7.636 128.833 121.223 -0.043 0.000 2.265 5 L HA 0.472 4.816 4.340 0.007 0.000 0.289 5 L C -0.572 176.260 176.870 -0.064 0.000 1.033 5 L CA -0.283 54.539 54.840 -0.029 0.000 0.814 5 L CB 1.354 43.389 42.059 -0.040 0.000 1.203 5 L HN 0.309 nan 8.230 nan 0.000 0.423 6 V N 6.358 126.232 119.914 -0.066 0.000 2.364 6 V HA 0.344 4.468 4.120 0.007 0.000 0.272 6 V C -0.220 175.824 176.094 -0.084 0.000 1.036 6 V CA -0.505 61.752 62.300 -0.072 0.000 0.880 6 V CB 1.455 33.242 31.823 -0.059 0.000 0.991 6 V HN 0.502 nan 8.190 nan 0.000 0.460 7 V N 4.904 124.780 119.914 -0.063 0.000 2.284 7 V HA 0.544 4.668 4.120 0.007 0.000 0.274 7 V C -0.466 175.617 176.094 -0.018 0.000 1.023 7 V CA -0.263 62.000 62.300 -0.061 0.000 0.808 7 V CB 1.174 32.973 31.823 -0.040 0.000 1.035 7 V HN 0.896 nan 8.190 nan 0.000 0.445 8 D N 2.763 123.161 120.400 -0.003 0.000 2.837 8 D HA 0.170 4.815 4.640 0.007 0.000 0.220 8 D C 0.173 176.583 176.300 0.184 0.000 1.236 8 D CA -0.277 53.770 54.000 0.078 0.000 0.838 8 D CB 2.885 43.741 40.800 0.093 0.000 1.647 8 D HN 0.565 nan 8.370 nan 0.000 0.486 9 D N 1.500 121.991 120.400 0.152 0.000 2.305 9 D HA -0.062 4.582 4.640 0.007 0.000 0.206 9 D C -0.360 176.003 176.300 0.104 0.000 0.974 9 D CA 0.376 54.467 54.000 0.151 0.000 0.871 9 D CB 0.436 41.287 40.800 0.085 0.000 0.947 9 D HN 0.356 nan 8.370 nan 0.000 0.516 10 E N 1.214 121.474 120.200 0.100 0.000 2.001 10 E HA 0.125 4.480 4.350 0.007 0.000 0.279 10 E C 0.663 177.312 176.600 0.081 0.000 1.045 10 E CA -0.289 56.149 56.400 0.063 0.000 0.833 10 E CB 1.443 31.177 29.700 0.056 0.000 1.077 10 E HN 0.132 nan 8.360 nan 0.000 0.397 11 K N 2.714 123.128 120.400 0.023 0.000 2.089 11 K HA -0.188 4.136 4.320 0.007 0.000 0.210 11 K C -0.897 175.740 176.600 0.062 0.000 1.048 11 K CA 1.510 57.810 56.287 0.021 0.000 0.926 11 K CB -0.760 31.689 32.500 -0.086 0.000 0.714 11 K HN 0.306 nan 8.250 nan 0.000 0.448 12 P HA -0.112 nan 4.420 nan 0.000 0.217 12 P C 1.065 178.406 177.300 0.069 0.000 1.150 12 P CA 0.997 64.119 63.100 0.037 0.000 0.832 12 P CB 0.078 31.784 31.700 0.010 0.000 0.787 13 I N 0.020 120.641 120.570 0.083 0.000 2.202 13 I HA -0.173 4.001 4.170 0.007 0.000 0.242 13 I C 2.408 178.633 176.117 0.179 0.000 1.091 13 I CA 1.415 62.794 61.300 0.133 0.000 1.368 13 I CB -1.454 36.625 38.000 0.131 0.000 1.058 13 I HN -0.138 nan 8.210 nan 0.000 0.410 14 A N 0.110 123.026 122.820 0.161 0.000 1.908 14 A HA -0.245 4.079 4.320 0.007 0.000 0.218 14 A C 2.015 179.692 177.584 0.154 0.000 1.181 14 A CA 2.240 54.372 52.037 0.157 0.000 0.627 14 A CB -0.758 18.377 19.000 0.226 0.000 0.818 14 A HN 0.385 nan 8.150 nan 0.000 0.445 15 D N -0.645 119.846 120.400 0.152 0.000 2.123 15 D HA -0.087 4.557 4.640 0.007 0.000 0.200 15 D C 1.737 178.144 176.300 0.177 0.000 0.976 15 D CA 1.047 55.132 54.000 0.141 0.000 0.831 15 D CB -0.365 40.494 40.800 0.099 0.000 0.974 15 D HN 0.391 nan 8.370 nan 0.000 0.469 16 I N 0.689 121.368 120.570 0.183 0.000 2.286 16 I HA -0.183 3.991 4.170 0.007 0.000 0.248 16 I C 2.082 178.401 176.117 0.336 0.000 1.115 16 I CA 0.888 62.341 61.300 0.256 0.000 1.392 16 I CB -0.095 38.019 38.000 0.189 0.000 1.065 16 I HN -0.055 nan 8.210 nan 0.000 0.418 17 L N 0.045 121.443 121.223 0.291 0.000 2.017 17 L HA -0.240 4.104 4.340 0.007 0.000 0.208 17 L C 2.521 179.441 176.870 0.084 0.000 1.073 17 L CA 2.026 56.952 54.840 0.143 0.000 0.745 17 L CB -0.828 41.265 42.059 0.056 0.000 0.894 17 L HN 0.364 nan 8.230 nan 0.000 0.432 18 E N 0.103 120.366 120.200 0.105 0.000 2.077 18 E HA -0.281 4.074 4.350 0.007 0.000 0.193 18 E C 2.175 178.843 176.600 0.114 0.000 0.989 18 E CA 1.271 57.716 56.400 0.074 0.000 0.800 18 E CB -0.181 29.568 29.700 0.082 0.000 0.746 18 E HN 0.347 nan 8.360 nan 0.000 0.452 19 F N 2.279 122.257 119.950 0.047 0.000 2.046 19 F HA -0.230 4.301 4.527 0.007 0.000 0.297 19 F C 1.944 177.776 175.800 0.053 0.000 1.123 19 F CA 1.994 60.022 58.000 0.047 0.000 1.199 19 F CB -0.490 38.542 39.000 0.053 0.000 0.972 19 F HN 0.041 nan 8.300 nan 0.000 0.474 20 N N 0.793 119.448 118.700 -0.075 0.000 2.166 20 N HA -0.164 4.580 4.740 0.007 0.000 0.186 20 N C 2.032 177.471 175.510 -0.118 0.000 1.019 20 N CA 1.688 54.639 53.050 -0.166 0.000 0.856 20 N CB -0.520 38.007 38.487 0.067 0.000 0.993 20 N HN 0.383 nan 8.380 nan 0.000 0.426 21 L N 0.788 121.988 121.223 -0.039 0.000 2.072 21 L HA -0.026 4.318 4.340 0.007 0.000 0.205 21 L C 2.449 179.381 176.870 0.103 0.000 1.079 21 L CA 0.748 55.635 54.840 0.079 0.000 0.752 21 L CB -0.194 41.849 42.059 -0.028 0.000 0.906 21 L HN 0.029 nan 8.230 nan 0.000 0.436 22 R N 0.408 120.892 120.500 -0.027 0.000 2.081 22 R HA -0.178 4.166 4.340 0.007 0.000 0.235 22 R C 2.151 178.373 176.300 -0.131 0.000 1.131 22 R CA 1.176 57.238 56.100 -0.062 0.000 0.960 22 R CB -0.519 29.743 30.300 -0.063 0.000 0.856 22 R HN 0.355 nan 8.270 nan 0.000 0.436 23 K N 1.135 121.386 120.400 -0.248 0.000 2.009 23 K HA -0.221 4.103 4.320 0.007 0.000 0.210 23 K C 1.864 178.355 176.600 -0.182 0.000 1.049 23 K CA 1.832 57.950 56.287 -0.283 0.000 0.929 23 K CB -0.062 32.142 32.500 -0.493 0.000 0.714 23 K HN -0.072 nan 8.250 nan 0.000 0.440 24 E N -0.954 119.162 120.200 -0.141 0.000 2.409 24 E HA -0.076 4.278 4.350 0.007 0.000 0.198 24 E C 0.631 177.064 176.600 -0.278 0.000 1.024 24 E CA 1.126 57.438 56.400 -0.147 0.000 0.861 24 E CB 0.156 29.832 29.700 -0.039 0.000 0.788 24 E HN 0.585 nan 8.360 nan 0.000 0.521 25 G N -1.569 107.088 108.800 -0.239 0.000 2.159 25 G HA2 -0.234 3.731 3.960 0.007 0.000 0.170 25 G HA3 -0.234 3.731 3.960 0.007 0.000 0.170 25 G C -0.408 174.311 174.900 -0.301 0.000 1.007 25 G CA -0.086 44.854 45.100 -0.266 0.000 0.672 25 G HN 0.152 nan 8.290 nan 0.000 0.507 26 Y N 0.734 120.983 120.300 -0.085 0.000 2.316 26 Y HA 0.551 5.105 4.550 0.007 0.000 0.324 26 Y C 0.868 176.710 175.900 -0.097 0.000 1.267 26 Y CA -0.567 57.484 58.100 -0.081 0.000 1.311 26 Y CB 0.821 39.228 38.460 -0.087 0.000 1.267 26 Y HN 0.206 nan 8.280 nan 0.000 0.516 27 E N 1.759 122.009 120.200 0.083 0.000 2.167 27 E HA 0.493 4.848 4.350 0.007 0.000 0.284 27 E C -1.729 174.787 176.600 -0.141 0.000 1.016 27 E CA -0.399 55.970 56.400 -0.052 0.000 0.817 27 E CB 0.681 30.371 29.700 -0.018 0.000 1.080 27 E HN 0.438 nan 8.360 nan 0.000 0.397 28 V N 5.730 125.471 119.914 -0.287 0.000 2.540 28 V HA 0.351 4.475 4.120 0.007 0.000 0.302 28 V C -0.490 175.314 176.094 -0.483 0.000 1.035 28 V CA -0.834 61.307 62.300 -0.264 0.000 0.873 28 V CB 1.647 33.397 31.823 -0.121 0.000 0.992 28 V HN 0.703 nan 8.190 nan 0.000 0.428 29 H N 1.752 120.803 119.070 -0.032 0.000 2.690 29 H HA 0.545 5.105 4.556 0.007 0.000 0.368 29 H C -1.213 174.073 175.328 -0.071 0.000 1.150 29 H CA -0.486 55.538 56.048 -0.040 0.000 1.174 29 H CB 2.150 31.887 29.762 -0.043 0.000 1.684 29 H HN 0.607 nan 8.280 nan 0.000 0.538 30 C N 2.047 121.355 119.300 0.013 0.000 2.379 30 C HA 0.753 5.217 4.460 0.007 0.000 0.323 30 C C 0.408 175.241 174.990 -0.261 0.000 1.262 30 C CA -0.473 58.460 59.018 -0.141 0.000 1.581 30 C CB 0.510 28.154 27.740 -0.159 0.000 2.221 30 C HN 0.857 nan 8.230 nan 0.000 0.497 31 A N 2.070 124.701 122.820 -0.316 0.000 2.355 31 A HA 0.736 5.060 4.320 0.007 0.000 0.324 31 A C 0.118 177.479 177.584 -0.371 0.000 1.117 31 A CA -0.290 51.585 52.037 -0.270 0.000 0.785 31 A CB 0.635 19.564 19.000 -0.117 0.000 1.254 31 A HN 1.027 nan 8.150 nan 0.000 0.453 32 H N 0.534 119.614 119.070 0.017 0.000 2.893 32 H HA 0.155 4.715 4.556 0.007 0.000 0.270 32 H C -0.667 174.669 175.328 0.014 0.000 1.095 32 H CA 0.555 56.613 56.048 0.018 0.000 1.186 32 H CB 1.019 30.793 29.762 0.019 0.000 1.562 32 H HN 0.874 nan 8.280 nan 0.000 0.536 33 D N -1.053 119.394 120.400 0.078 0.000 2.583 33 D HA 0.103 4.747 4.640 0.007 0.000 0.248 33 D C 1.045 177.359 176.300 0.022 0.000 1.209 33 D CA -0.288 53.743 54.000 0.052 0.000 0.848 33 D CB 1.209 42.042 40.800 0.054 0.000 1.431 33 D HN 0.054 nan 8.370 nan 0.000 0.436 34 G N 1.421 110.234 108.800 0.020 0.000 2.721 34 G HA2 -0.390 3.574 3.960 0.007 0.000 0.218 34 G HA3 -0.390 3.574 3.960 0.007 0.000 0.218 34 G C 1.118 176.023 174.900 0.008 0.000 1.265 34 G CA 1.643 46.750 45.100 0.013 0.000 0.796 34 G HN 0.738 nan 8.290 nan 0.000 0.620 35 N N 0.397 119.104 118.700 0.012 0.000 2.104 35 N HA -0.074 4.671 4.740 0.007 0.000 0.190 35 N C 2.083 177.595 175.510 0.003 0.000 1.024 35 N CA 1.164 54.220 53.050 0.010 0.000 0.853 35 N CB -0.225 38.269 38.487 0.012 0.000 1.008 35 N HN 0.587 nan 8.380 nan 0.000 0.424 36 E N 0.913 121.116 120.200 0.005 0.000 2.118 36 E HA -0.240 4.115 4.350 0.007 0.000 0.195 36 E C 1.921 178.507 176.600 -0.022 0.000 0.992 36 E CA 1.092 57.490 56.400 -0.003 0.000 0.804 36 E CB -0.052 29.652 29.700 0.008 0.000 0.741 36 E HN 0.446 nan 8.360 nan 0.000 0.458 37 A N 0.478 123.283 122.820 -0.024 0.000 1.858 37 A HA -0.143 4.181 4.320 0.007 0.000 0.216 37 A C 2.414 179.971 177.584 -0.045 0.000 1.190 37 A CA 1.553 53.566 52.037 -0.040 0.000 0.617 37 A CB -0.740 18.241 19.000 -0.033 0.000 0.827 37 A HN 0.221 nan 8.150 nan 0.000 0.443 38 V N 0.260 120.160 119.914 -0.023 0.000 2.407 38 V HA -0.277 3.848 4.120 0.007 0.000 0.248 38 V C 2.377 178.458 176.094 -0.023 0.000 1.055 38 V CA 2.260 64.552 62.300 -0.014 0.000 1.049 38 V CB -0.938 30.896 31.823 0.019 0.000 0.662 38 V HN 0.623 nan 8.190 nan 0.000 0.455 39 E N -0.153 120.035 120.200 -0.021 0.000 2.017 39 E HA -0.226 4.128 4.350 0.007 0.000 0.193 39 E C 2.278 178.844 176.600 -0.057 0.000 0.997 39 E CA 1.603 57.988 56.400 -0.025 0.000 0.804 39 E CB -0.262 29.427 29.700 -0.019 0.000 0.757 39 E HN 0.499 nan 8.360 nan 0.000 0.448 40 M N 0.583 120.141 119.600 -0.070 0.000 2.202 40 M HA -0.174 4.311 4.480 0.007 0.000 0.262 40 M C 2.403 178.619 176.300 -0.141 0.000 1.063 40 M CA 0.978 56.217 55.300 -0.101 0.000 1.097 40 M CB -0.225 32.320 32.600 -0.091 0.000 1.382 40 M HN 0.028 nan 8.290 nan 0.000 0.413 41 V N 0.310 120.126 119.914 -0.163 0.000 2.343 41 V HA -0.276 3.848 4.120 0.007 0.000 0.247 41 V C 2.191 178.071 176.094 -0.356 0.000 1.051 41 V CA 2.202 64.331 62.300 -0.284 0.000 1.036 41 V CB -0.657 30.964 31.823 -0.338 0.000 0.654 41 V HN 0.511 nan 8.190 nan 0.000 0.451 42 E N -0.063 120.012 120.200 -0.209 0.000 2.072 42 E HA -0.218 4.137 4.350 0.007 0.000 0.191 42 E C 2.172 178.732 176.600 -0.065 0.000 0.985 42 E CA 1.425 57.776 56.400 -0.082 0.000 0.801 42 E CB 0.009 29.734 29.700 0.043 0.000 0.750 42 E HN 0.770 nan 8.360 nan 0.000 0.452 43 E N 0.222 120.372 120.200 -0.083 0.000 2.028 43 E HA -0.157 4.198 4.350 0.007 0.000 0.190 43 E C 2.238 178.777 176.600 -0.102 0.000 0.984 43 E CA 1.026 57.378 56.400 -0.079 0.000 0.800 43 E CB -0.088 29.559 29.700 -0.089 0.000 0.758 43 E HN 0.298 nan 8.360 nan 0.000 0.448 44 L N 0.394 121.529 121.223 -0.146 0.000 2.249 44 L HA -0.008 4.336 4.340 0.007 0.000 0.207 44 L C 0.415 177.219 176.870 -0.110 0.000 1.090 44 L CA 0.132 54.877 54.840 -0.159 0.000 0.802 44 L CB -0.251 41.667 42.059 -0.234 0.000 0.947 44 L HN 0.061 nan 8.230 nan 0.000 0.453 45 Q N 0.375 120.089 119.800 -0.142 0.000 2.448 45 Q HA -0.148 4.196 4.340 0.007 0.000 0.356 45 Q C -2.143 173.802 176.000 -0.091 0.000 1.430 45 Q CA -0.278 55.442 55.803 -0.140 0.000 1.011 45 Q CB -1.521 27.183 28.738 -0.056 0.000 1.203 45 Q HN 0.304 nan 8.270 nan 0.000 0.351 46 P HA -0.038 nan 4.420 nan 0.000 0.270 46 P C 0.251 177.528 177.300 -0.039 0.000 1.223 46 P CA -0.019 63.052 63.100 -0.049 0.000 0.785 46 P CB 0.615 32.279 31.700 -0.059 0.000 0.923 47 D N 0.165 120.557 120.400 -0.014 0.000 2.277 47 D HA 0.067 4.712 4.640 0.007 0.000 0.208 47 D C 0.655 176.938 176.300 -0.029 0.000 0.962 47 D CA 1.059 55.055 54.000 -0.008 0.000 0.865 47 D CB 0.399 41.209 40.800 0.016 0.000 0.939 47 D HN 0.244 nan 8.370 nan 0.000 0.510 48 L N 0.071 121.261 121.223 -0.054 0.000 2.612 48 L HA 0.369 4.714 4.340 0.007 0.000 0.256 48 L C -1.952 174.866 176.870 -0.087 0.000 0.949 48 L CA -0.578 54.217 54.840 -0.076 0.000 0.867 48 L CB 2.410 44.401 42.059 -0.112 0.000 1.417 48 L HN -0.299 nan 8.230 nan 0.000 0.414 49 I N 4.432 124.956 120.570 -0.077 0.000 2.465 49 I HA 0.415 4.589 4.170 0.007 0.000 0.291 49 I C -0.952 175.119 176.117 -0.076 0.000 1.014 49 I CA -0.617 60.639 61.300 -0.074 0.000 1.093 49 I CB 1.998 39.964 38.000 -0.057 0.000 1.267 49 I HN 0.426 nan 8.210 nan 0.000 0.431 50 L N 6.702 127.875 121.223 -0.084 0.000 2.280 50 L HA 0.478 4.822 4.340 0.007 0.000 0.287 50 L C -1.006 175.837 176.870 -0.045 0.000 1.023 50 L CA -0.613 54.180 54.840 -0.078 0.000 0.819 50 L CB 1.596 43.586 42.059 -0.115 0.000 1.212 50 L HN 0.383 nan 8.230 nan 0.000 0.420 51 L N 3.588 124.799 121.223 -0.021 0.000 2.372 51 L HA 0.453 4.797 4.340 0.007 0.000 0.274 51 L C -0.456 176.424 176.870 0.016 0.000 0.988 51 L CA -0.290 54.547 54.840 -0.005 0.000 0.833 51 L CB 1.529 43.587 42.059 -0.003 0.000 1.236 51 L HN 0.355 nan 8.230 nan 0.000 0.410 52 D N 3.344 123.758 120.400 0.024 0.000 2.487 52 D HA -0.029 4.616 4.640 0.007 0.000 0.243 52 D C 1.204 177.522 176.300 0.030 0.000 1.154 52 D CA 0.606 54.629 54.000 0.039 0.000 0.876 52 D CB 0.828 41.656 40.800 0.047 0.000 1.161 52 D HN 0.672 nan 8.370 nan 0.000 0.478 53 I N 3.164 123.752 120.570 0.030 0.000 2.546 53 I HA -0.145 4.030 4.170 0.007 0.000 0.255 53 I C 1.231 177.357 176.117 0.016 0.000 1.163 53 I CA 0.731 62.043 61.300 0.019 0.000 1.457 53 I CB 0.211 38.217 38.000 0.010 0.000 1.092 53 I HN 0.396 nan 8.210 nan 0.000 0.434 54 M N 1.101 120.714 119.600 0.021 0.000 2.551 54 M HA 0.252 4.736 4.480 0.007 0.000 0.252 54 M C 0.202 176.516 176.300 0.023 0.000 1.219 54 M CA -0.303 55.009 55.300 0.020 0.000 0.978 54 M CB -1.002 31.610 32.600 0.020 0.000 1.533 54 M HN 0.025 nan 8.290 nan 0.000 0.474 55 L N 2.293 123.531 121.223 0.026 0.000 2.554 55 L HA -0.083 4.262 4.340 0.007 0.000 0.293 55 L C -0.868 176.015 176.870 0.023 0.000 1.252 55 L CA -0.555 54.302 54.840 0.029 0.000 0.862 55 L CB -0.076 42.000 42.059 0.027 0.000 1.113 55 L HN 0.107 nan 8.230 nan 0.000 0.510 56 P HA -0.012 nan 4.420 nan 0.000 0.228 56 P C -0.050 177.260 177.300 0.017 0.000 1.166 56 P CA 0.629 63.741 63.100 0.019 0.000 0.812 56 P CB 0.189 31.901 31.700 0.021 0.000 0.857 57 N N 0.459 119.170 118.700 0.019 0.000 2.129 57 N HA 0.011 4.756 4.740 0.007 0.000 0.224 57 N C 0.508 176.027 175.510 0.015 0.000 1.039 57 N CA 0.049 53.109 53.050 0.017 0.000 1.101 57 N CB -1.033 37.466 38.487 0.019 0.000 1.401 57 N HN -0.220 nan 8.380 nan 0.000 0.582 58 K N 1.375 121.784 120.400 0.015 0.000 2.363 58 K HA 0.028 4.352 4.320 0.007 0.000 0.289 58 K C -0.721 175.888 176.600 0.014 0.000 1.063 58 K CA -0.186 56.109 56.287 0.014 0.000 0.967 58 K CB -0.081 32.427 32.500 0.014 0.000 0.987 58 K HN 0.274 nan 8.250 nan 0.000 0.473 59 D N 2.430 122.838 120.400 0.013 0.000 2.567 59 D HA -0.117 4.527 4.640 0.007 0.000 0.228 59 D C 1.314 177.622 176.300 0.013 0.000 1.185 59 D CA 0.584 54.592 54.000 0.012 0.000 0.874 59 D CB 0.839 41.644 40.800 0.009 0.000 1.219 59 D HN 0.740 nan 8.370 nan 0.000 0.494 60 G N 1.313 110.121 108.800 0.013 0.000 2.422 60 G HA2 -0.199 3.765 3.960 0.007 0.000 0.218 60 G HA3 -0.199 3.765 3.960 0.007 0.000 0.218 60 G C 1.756 176.663 174.900 0.012 0.000 1.146 60 G CA 0.755 45.863 45.100 0.013 0.000 0.769 60 G HN 0.437 nan 8.290 nan 0.000 0.547 61 V N 1.024 120.944 119.914 0.010 0.000 2.332 61 V HA -0.187 3.937 4.120 0.007 0.000 0.248 61 V C 2.661 178.762 176.094 0.012 0.000 1.055 61 V CA 2.405 64.711 62.300 0.009 0.000 1.038 61 V CB -0.305 31.521 31.823 0.005 0.000 0.651 61 V HN 0.560 nan 8.190 nan 0.000 0.450 62 E N 0.294 120.501 120.200 0.012 0.000 2.107 62 E HA -0.127 4.227 4.350 0.007 0.000 0.191 62 E C 1.975 178.585 176.600 0.017 0.000 0.982 62 E CA 1.256 57.664 56.400 0.013 0.000 0.809 62 E CB -0.305 29.402 29.700 0.012 0.000 0.756 62 E HN 0.318 nan 8.360 nan 0.000 0.459 63 V N 0.447 120.370 119.914 0.016 0.000 2.287 63 V HA -0.349 3.775 4.120 0.007 0.000 0.248 63 V C 2.631 178.738 176.094 0.022 0.000 1.053 63 V CA 1.800 64.110 62.300 0.016 0.000 1.027 63 V CB -0.790 31.038 31.823 0.010 0.000 0.646 63 V HN 0.623 nan 8.190 nan 0.000 0.447 64 C N 0.475 119.787 119.300 0.020 0.000 2.436 64 C HA -0.150 4.315 4.460 0.007 0.000 0.277 64 C C 3.050 178.059 174.990 0.031 0.000 1.241 64 C CA 1.225 60.258 59.018 0.024 0.000 1.721 64 C CB -1.092 26.660 27.740 0.020 0.000 2.043 64 C HN 0.521 nan 8.230 nan 0.000 0.472 65 R N 0.392 120.907 120.500 0.025 0.000 2.083 65 R HA -0.179 4.165 4.340 0.007 0.000 0.237 65 R C 2.162 178.481 176.300 0.031 0.000 1.137 65 R CA 2.089 58.203 56.100 0.024 0.000 0.951 65 R CB -0.663 29.647 30.300 0.017 0.000 0.851 65 R HN 0.660 nan 8.270 nan 0.000 0.434 66 E N 0.839 121.059 120.200 0.034 0.000 2.110 66 E HA -0.121 4.233 4.350 0.007 0.000 0.193 66 E C 1.879 178.525 176.600 0.076 0.000 0.988 66 E CA 1.099 57.525 56.400 0.043 0.000 0.804 66 E CB -0.082 29.641 29.700 0.038 0.000 0.745 66 E HN 0.047 nan 8.360 nan 0.000 0.458 67 V N 1.011 120.979 119.914 0.091 0.000 2.343 67 V HA -0.183 3.941 4.120 0.007 0.000 0.247 67 V C 2.355 178.560 176.094 0.186 0.000 1.051 67 V CA 1.842 64.242 62.300 0.167 0.000 1.036 67 V CB -0.496 31.387 31.823 0.099 0.000 0.654 67 V HN 0.244 nan 8.190 nan 0.000 0.451 68 R N 0.138 120.696 120.500 0.097 0.000 2.285 68 R HA -0.045 4.299 4.340 0.007 0.000 0.213 68 R C 2.059 178.370 176.300 0.020 0.000 1.068 68 R CA 0.627 56.765 56.100 0.064 0.000 1.004 68 R CB -0.394 29.930 30.300 0.040 0.000 0.873 68 R HN 0.513 nan 8.270 nan 0.000 0.467 69 K N 0.207 120.613 120.400 0.010 0.000 2.365 69 K HA -0.074 4.250 4.320 0.007 0.000 0.199 69 K C 1.197 177.735 176.600 -0.103 0.000 1.045 69 K CA 1.011 57.279 56.287 -0.031 0.000 0.962 69 K CB 0.283 32.773 32.500 -0.016 0.000 0.759 69 K HN 0.098 nan 8.250 nan 0.000 0.469 70 K N -1.672 118.619 120.400 -0.182 0.000 2.548 70 K HA 0.122 4.446 4.320 0.007 0.000 0.209 70 K C -0.497 175.716 176.600 -0.645 0.000 1.420 70 K CA 0.037 56.026 56.287 -0.495 0.000 0.985 70 K CB 0.885 32.916 32.500 -0.782 0.000 1.249 70 K HN -0.091 nan 8.250 nan 0.000 0.557 71 Y N 1.047 121.344 120.300 -0.005 0.000 2.462 71 Y HA 0.174 4.728 4.550 0.007 0.000 0.346 71 Y C -0.299 175.598 175.900 -0.005 0.000 0.976 71 Y CA -1.327 56.770 58.100 -0.005 0.000 1.044 71 Y CB 1.371 39.827 38.460 -0.007 0.000 1.230 71 Y HN 0.074 nan 8.280 nan 0.000 0.455 72 D N -0.397 120.087 120.400 0.139 0.000 2.501 72 D HA 0.075 4.719 4.640 0.007 0.000 0.226 72 D C 0.285 176.624 176.300 0.065 0.000 1.198 72 D CA -0.330 53.718 54.000 0.080 0.000 0.830 72 D CB 0.225 41.050 40.800 0.042 0.000 1.014 72 D HN 0.337 nan 8.370 nan 0.000 0.496 73 M N -0.149 119.497 119.600 0.076 0.000 2.252 73 M HA 0.330 4.814 4.480 0.007 0.000 0.333 73 M C -2.424 173.885 176.300 0.016 0.000 1.111 73 M CA -1.362 53.958 55.300 0.034 0.000 1.140 73 M CB -0.250 32.357 32.600 0.011 0.000 1.538 73 M HN -0.289 nan 8.290 nan 0.000 0.448 74 P HA 0.196 nan 4.420 nan 0.000 0.263 74 P C -0.875 176.414 177.300 -0.019 0.000 1.175 74 P CA 0.502 63.596 63.100 -0.010 0.000 0.761 74 P CB 0.213 31.899 31.700 -0.024 0.000 0.794 75 I N 3.908 124.471 120.570 -0.011 0.000 2.466 75 I HA 0.374 4.548 4.170 0.007 0.000 0.289 75 I C 0.046 176.156 176.117 -0.011 0.000 1.026 75 I CA -0.660 60.631 61.300 -0.014 0.000 1.078 75 I CB 1.524 39.525 38.000 0.002 0.000 1.249 75 I HN 0.109 nan 8.210 nan 0.000 0.429 76 I N 6.475 127.030 120.570 -0.025 0.000 2.355 76 I HA 0.331 4.505 4.170 0.007 0.000 0.288 76 I C -0.161 175.963 176.117 0.011 0.000 0.999 76 I CA -0.699 60.593 61.300 -0.014 0.000 1.163 76 I CB 1.373 39.338 38.000 -0.059 0.000 1.316 76 I HN 0.365 nan 8.210 nan 0.000 0.454 77 M N 6.802 126.439 119.600 0.061 0.000 2.233 77 M HA 0.368 4.852 4.480 0.007 0.000 0.350 77 M C -0.379 175.977 176.300 0.092 0.000 1.176 77 M CA -0.230 55.112 55.300 0.070 0.000 1.150 77 M CB 0.624 33.273 32.600 0.082 0.000 1.530 77 M HN 0.377 nan 8.290 nan 0.000 0.459 78 L N 2.697 123.964 121.223 0.073 0.000 2.282 78 L HA 0.611 4.955 4.340 0.007 0.000 0.288 78 L C 0.501 177.429 176.870 0.096 0.000 1.033 78 L CA -0.517 54.384 54.840 0.102 0.000 0.807 78 L CB 1.284 43.401 42.059 0.097 0.000 1.209 78 L HN 0.828 nan 8.230 nan 0.000 0.423 79 T N -0.193 114.430 114.554 0.115 0.000 2.883 79 T HA 0.794 5.149 4.350 0.007 0.000 0.296 79 T C -0.228 174.515 174.700 0.070 0.000 1.117 79 T CA -0.753 61.383 62.100 0.060 0.000 1.006 79 T CB 1.842 70.706 68.868 -0.006 0.000 1.191 79 T HN 0.611 nan 8.240 nan 0.000 0.508 80 A N 1.038 123.879 122.820 0.035 0.000 2.346 80 A HA 0.457 4.781 4.320 0.007 0.000 0.252 80 A C 1.284 178.887 177.584 0.032 0.000 1.089 80 A CA -0.532 51.525 52.037 0.033 0.000 0.797 80 A CB 0.097 19.106 19.000 0.014 0.000 1.047 80 A HN 0.974 nan 8.150 nan 0.000 0.494 81 K N -0.238 120.186 120.400 0.039 0.000 2.288 81 K HA -0.095 4.229 4.320 0.007 0.000 0.201 81 K C 0.297 176.908 176.600 0.018 0.000 1.048 81 K CA 1.452 57.765 56.287 0.044 0.000 0.956 81 K CB 0.032 32.557 32.500 0.043 0.000 0.746 81 K HN 0.853 nan 8.250 nan 0.000 0.461 82 D N -0.840 119.564 120.400 0.006 0.000 2.349 82 D HA -0.020 4.624 4.640 0.007 0.000 0.214 82 D C 0.005 176.297 176.300 -0.014 0.000 1.063 82 D CA -0.019 53.981 54.000 -0.001 0.000 0.847 82 D CB 0.453 41.253 40.800 0.000 0.000 0.933 82 D HN -0.212 nan 8.370 nan 0.000 0.513 83 S N 0.065 115.748 115.700 -0.028 0.000 2.669 83 S HA 0.168 4.642 4.470 0.007 0.000 0.315 83 S C 0.726 175.281 174.600 -0.076 0.000 1.106 83 S CA -0.696 57.478 58.200 -0.043 0.000 1.107 83 S CB 1.230 64.406 63.200 -0.041 0.000 0.990 83 S HN 0.161 nan 8.310 nan 0.000 0.471 84 E N 3.516 123.677 120.200 -0.064 0.000 2.058 84 E HA -0.169 4.186 4.350 0.007 0.000 0.194 84 E C 1.656 178.190 176.600 -0.111 0.000 0.997 84 E CA 1.434 57.783 56.400 -0.086 0.000 0.801 84 E CB -0.062 29.609 29.700 -0.050 0.000 0.746 84 E HN 0.775 nan 8.360 nan 0.000 0.450 85 I N 1.709 122.233 120.570 -0.077 0.000 2.361 85 I HA -0.232 3.942 4.170 0.007 0.000 0.251 85 I C 1.239 177.300 176.117 -0.093 0.000 1.133 85 I CA 1.601 62.858 61.300 -0.071 0.000 1.413 85 I CB -0.194 37.779 38.000 -0.044 0.000 1.073 85 I HN 0.075 nan 8.210 nan 0.000 0.424 86 D N 0.410 120.748 120.400 -0.103 0.000 2.178 86 D HA -0.160 4.485 4.640 0.007 0.000 0.201 86 D C 2.185 178.370 176.300 -0.191 0.000 0.980 86 D CA 1.124 55.059 54.000 -0.109 0.000 0.842 86 D CB -0.079 40.670 40.800 -0.086 0.000 0.948 86 D HN 0.382 nan 8.370 nan 0.000 0.472 87 K N -0.119 120.078 120.400 -0.337 0.000 2.062 87 K HA -0.011 4.313 4.320 0.007 0.000 0.205 87 K C 2.049 178.400 176.600 -0.415 0.000 1.051 87 K CA 0.517 56.371 56.287 -0.722 0.000 0.941 87 K CB 0.023 31.904 32.500 -1.031 0.000 0.719 87 K HN -0.024 nan 8.250 nan 0.000 0.440 88 V N 1.260 121.037 119.914 -0.228 0.000 2.379 88 V HA -0.192 3.932 4.120 0.007 0.000 0.245 88 V C 2.108 178.173 176.094 -0.050 0.000 1.044 88 V CA 1.219 63.463 62.300 -0.093 0.000 1.036 88 V CB -0.241 31.543 31.823 -0.066 0.000 0.664 88 V HN 0.245 nan 8.190 nan 0.000 0.453 89 I N 1.351 121.885 120.570 -0.059 0.000 2.286 89 I HA -0.106 4.069 4.170 0.007 0.000 0.248 89 I C 2.301 178.412 176.117 -0.010 0.000 1.115 89 I CA 1.761 63.044 61.300 -0.029 0.000 1.392 89 I CB -0.801 37.181 38.000 -0.030 0.000 1.065 89 I HN 0.231 nan 8.210 nan 0.000 0.418 90 G N 0.093 108.888 108.800 -0.008 0.000 2.422 90 G HA2 -0.217 3.747 3.960 0.007 0.000 0.218 90 G HA3 -0.217 3.747 3.960 0.007 0.000 0.218 90 G C 1.542 176.461 174.900 0.031 0.000 1.146 90 G CA 0.767 45.877 45.100 0.017 0.000 0.769 90 G HN 0.378 nan 8.290 nan 0.000 0.547 91 L N 0.550 121.798 121.223 0.042 0.000 2.201 91 L HA 0.040 4.384 4.340 0.007 0.000 0.212 91 L C 2.663 179.551 176.870 0.029 0.000 1.105 91 L CA 1.267 56.136 54.840 0.048 0.000 0.775 91 L CB -0.254 41.849 42.059 0.073 0.000 0.913 91 L HN 0.324 nan 8.230 nan 0.000 0.440 92 E N -0.351 119.860 120.200 0.019 0.000 2.216 92 E HA -0.104 4.250 4.350 0.007 0.000 0.192 92 E C 1.376 177.983 176.600 0.012 0.000 0.988 92 E CA 0.914 57.322 56.400 0.013 0.000 0.834 92 E CB 0.021 29.724 29.700 0.006 0.000 0.772 92 E HN 0.560 nan 8.360 nan 0.000 0.479 93 I N -3.332 117.246 120.570 0.013 0.000 3.914 93 I HA 0.489 4.663 4.170 0.007 0.000 0.333 93 I C 1.030 177.157 176.117 0.017 0.000 1.449 93 I CA 0.044 61.351 61.300 0.013 0.000 1.135 93 I CB 0.790 38.796 38.000 0.010 0.000 1.073 93 I HN 0.036 nan 8.210 nan 0.000 0.401 94 G N 0.170 108.982 108.800 0.019 0.000 2.184 94 G HA2 -0.037 3.928 3.960 0.007 0.000 0.206 94 G HA3 -0.037 3.928 3.960 0.007 0.000 0.206 94 G C 0.451 175.366 174.900 0.025 0.000 0.995 94 G CA -0.202 44.911 45.100 0.022 0.000 0.651 94 G HN 0.905 nan 8.290 nan 0.000 0.511 95 A N 0.064 122.901 122.820 0.028 0.000 2.313 95 A HA 0.633 4.957 4.320 0.007 0.000 0.261 95 A C 0.954 178.558 177.584 0.034 0.000 1.090 95 A CA 0.626 52.682 52.037 0.031 0.000 0.807 95 A CB 0.445 19.469 19.000 0.040 0.000 1.055 95 A HN 0.142 nan 8.150 nan 0.000 0.492 96 D N -0.934 119.482 120.400 0.027 0.000 2.392 96 D HA 0.125 4.769 4.640 0.007 0.000 0.206 96 D C -0.424 175.890 176.300 0.023 0.000 1.046 96 D CA 0.717 54.729 54.000 0.020 0.000 0.865 96 D CB 0.560 41.362 40.800 0.003 0.000 0.969 96 D HN 0.572 nan 8.370 nan 0.000 0.509 97 D N -1.172 119.251 120.400 0.039 0.000 2.764 97 D HA 0.143 4.787 4.640 0.007 0.000 0.293 97 D C -1.673 174.687 176.300 0.100 0.000 1.287 97 D CA -0.574 53.438 54.000 0.019 0.000 0.768 97 D CB 1.285 42.049 40.800 -0.061 0.000 1.288 97 D HN -0.065 nan 8.370 nan 0.000 0.426 98 Y N -1.611 118.681 120.300 -0.012 0.000 2.571 98 Y HA 0.742 5.294 4.550 0.003 0.000 0.341 98 Y C -1.826 174.071 175.900 -0.005 0.000 1.076 98 Y CA -0.935 57.160 58.100 -0.007 0.000 1.029 98 Y CB 1.147 39.611 38.460 0.005 0.000 1.308 98 Y HN 0.110 nan 8.280 nan 0.000 0.461 99 V N 2.540 122.533 119.914 0.131 0.000 2.656 99 V HA 0.601 4.725 4.120 0.007 0.000 0.307 99 V C -0.302 175.940 176.094 0.247 0.000 1.051 99 V CA -0.292 62.056 62.300 0.079 0.000 0.893 99 V CB 2.340 34.150 31.823 -0.021 0.000 0.999 99 V HN 1.051 nan 8.190 nan 0.000 0.426 100 T N 2.122 116.834 114.554 0.263 0.000 2.928 100 T HA 0.593 4.947 4.350 0.007 0.000 0.284 100 T C -0.450 174.397 174.700 0.244 0.000 1.008 100 T CA -0.817 61.433 62.100 0.250 0.000 1.057 100 T CB 1.206 70.207 68.868 0.220 0.000 1.018 100 T HN 0.530 nan 8.240 nan 0.000 0.493 101 K N 2.813 123.319 120.400 0.176 0.000 2.156 101 K HA 0.437 4.762 4.320 0.007 0.000 0.271 101 K C -2.342 174.270 176.600 0.019 0.000 0.995 101 K CA -2.084 54.263 56.287 0.100 0.000 0.890 101 K CB 1.007 33.561 32.500 0.090 0.000 1.073 101 K HN 0.534 nan 8.250 nan 0.000 0.454 102 P HA 0.056 nan 4.420 nan 0.000 0.275 102 P C -0.993 176.210 177.300 -0.162 0.000 1.228 102 P CA -0.268 62.695 63.100 -0.227 0.000 0.786 102 P CB 0.338 31.910 31.700 -0.214 0.000 0.927 103 F N -0.344 119.625 119.950 0.032 0.000 2.425 103 F HA 0.572 5.103 4.527 0.006 0.000 0.331 103 F C 0.626 176.442 175.800 0.027 0.000 1.085 103 F CA -1.255 56.762 58.000 0.029 0.000 1.028 103 F CB 0.586 39.601 39.000 0.025 0.000 1.177 103 F HN 0.270 nan 8.300 nan 0.000 0.487 104 S N 0.621 116.484 115.700 0.271 0.000 2.576 104 S HA 0.140 4.614 4.470 0.007 0.000 0.276 104 S C 0.856 175.671 174.600 0.358 0.000 1.339 104 S CA -0.147 58.187 58.200 0.223 0.000 1.039 104 S CB 1.131 64.404 63.200 0.122 0.000 0.902 104 S HN 0.786 nan 8.310 nan 0.000 0.516 105 T N 2.308 117.042 114.554 0.300 0.000 2.665 105 T HA -0.221 4.133 4.350 0.007 0.000 0.268 105 T C 1.854 176.618 174.700 0.107 0.000 1.035 105 T CA 1.910 64.140 62.100 0.218 0.000 1.151 105 T CB -0.468 68.505 68.868 0.174 0.000 0.862 105 T HN 0.760 nan 8.240 nan 0.000 0.438 106 R N 0.940 121.494 120.500 0.090 0.000 2.094 106 R HA -0.208 4.136 4.340 0.007 0.000 0.239 106 R C 2.479 178.799 176.300 0.034 0.000 1.137 106 R CA 2.173 58.304 56.100 0.051 0.000 0.943 106 R CB -0.266 30.061 30.300 0.045 0.000 0.850 106 R HN 0.369 nan 8.270 nan 0.000 0.433 107 E N 0.281 120.509 120.200 0.047 0.000 2.106 107 E HA -0.183 4.171 4.350 0.007 0.000 0.192 107 E C 1.884 178.466 176.600 -0.030 0.000 0.984 107 E CA 1.158 57.567 56.400 0.016 0.000 0.806 107 E CB -0.312 29.412 29.700 0.039 0.000 0.750 107 E HN 0.358 nan 8.360 nan 0.000 0.458 108 L N 0.170 121.364 121.223 -0.048 0.000 2.012 108 L HA -0.135 4.209 4.340 0.007 0.000 0.210 108 L C 2.157 178.945 176.870 -0.136 0.000 1.073 108 L CA 1.786 56.510 54.840 -0.194 0.000 0.748 108 L CB -0.448 41.370 42.059 -0.402 0.000 0.891 108 L HN 0.278 nan 8.230 nan 0.000 0.431 109 L N -0.747 120.439 121.223 -0.063 0.000 2.093 109 L HA -0.135 4.209 4.340 0.007 0.000 0.208 109 L C 2.711 179.577 176.870 -0.006 0.000 1.085 109 L CA 0.996 55.828 54.840 -0.012 0.000 0.755 109 L CB -0.996 41.081 42.059 0.030 0.000 0.904 109 L HN 0.405 nan 8.230 nan 0.000 0.435 110 A N -0.012 122.798 122.820 -0.017 0.000 1.883 110 A HA -0.196 4.128 4.320 0.007 0.000 0.217 110 A C 2.425 179.985 177.584 -0.040 0.000 1.186 110 A CA 1.361 53.386 52.037 -0.020 0.000 0.624 110 A CB -0.420 18.568 19.000 -0.020 0.000 0.822 110 A HN 0.234 nan 8.150 nan 0.000 0.444 111 R N -0.539 119.919 120.500 -0.069 0.000 2.081 111 R HA -0.077 4.267 4.340 0.007 0.000 0.235 111 R C 2.171 178.415 176.300 -0.094 0.000 1.131 111 R CA 1.448 57.493 56.100 -0.093 0.000 0.960 111 R CB -1.121 29.104 30.300 -0.125 0.000 0.856 111 R HN 0.434 nan 8.270 nan 0.000 0.436 112 V N 1.508 121.353 119.914 -0.114 0.000 2.295 112 V HA -0.256 3.868 4.120 0.007 0.000 0.246 112 V C 2.585 178.641 176.094 -0.063 0.000 1.049 112 V CA 1.931 64.144 62.300 -0.146 0.000 1.024 112 V CB -0.464 31.196 31.823 -0.273 0.000 0.648 112 V HN 0.332 nan 8.190 nan 0.000 0.447 113 K N 0.330 120.737 120.400 0.012 0.000 2.026 113 K HA -0.173 4.152 4.320 0.007 0.000 0.208 113 K C 2.164 178.772 176.600 0.013 0.000 1.048 113 K CA 1.636 57.956 56.287 0.055 0.000 0.929 113 K CB -0.393 32.145 32.500 0.063 0.000 0.713 113 K HN 0.403 nan 8.250 nan 0.000 0.439 114 A N 1.426 124.241 122.820 -0.010 0.000 1.933 114 A HA -0.171 4.153 4.320 0.007 0.000 0.218 114 A C 1.846 179.418 177.584 -0.020 0.000 1.175 114 A CA 1.697 53.723 52.037 -0.017 0.000 0.628 114 A CB -0.581 18.402 19.000 -0.029 0.000 0.814 114 A HN 0.426 nan 8.150 nan 0.000 0.444 115 N N -0.279 118.401 118.700 -0.033 0.000 2.300 115 N HA -0.005 4.739 4.740 0.007 0.000 0.179 115 N C 1.696 177.194 175.510 -0.021 0.000 1.016 115 N CA 0.965 53.995 53.050 -0.033 0.000 0.876 115 N CB -0.201 38.255 38.487 -0.051 0.000 0.979 115 N HN 0.464 nan 8.380 nan 0.000 0.432 116 L N 1.043 122.258 121.223 -0.014 0.000 2.083 116 L HA -0.097 4.247 4.340 0.007 0.000 0.209 116 L C 2.174 179.051 176.870 0.011 0.000 1.083 116 L CA 1.104 55.948 54.840 0.006 0.000 0.752 116 L CB -0.130 41.953 42.059 0.039 0.000 0.899 116 L HN 0.069 nan 8.230 nan 0.000 0.433 117 R N -0.485 120.020 120.500 0.009 0.000 2.297 117 R HA 0.030 4.374 4.340 0.007 0.000 0.197 117 R C 0.861 177.162 176.300 0.002 0.000 0.943 117 R CA -0.235 55.869 56.100 0.007 0.000 1.038 117 R CB -0.147 30.157 30.300 0.006 0.000 0.957 117 R HN 0.253 nan 8.270 nan 0.000 0.484 118 R N 2.864 123.363 120.500 -0.002 0.000 2.537 118 R HA -0.106 4.239 4.340 0.007 0.000 0.281 118 R C -0.050 176.250 176.300 0.000 0.000 0.988 118 R CA 0.295 56.393 56.100 -0.003 0.000 1.077 118 R CB 0.374 30.671 30.300 -0.006 0.000 0.932 118 R HN 0.098 nan 8.270 nan 0.000 0.409 119 Q N 4.284 124.083 119.800 -0.000 0.000 2.308 119 Q HA -0.075 4.270 4.340 0.007 0.000 0.313 119 Q C -0.106 175.895 176.000 0.002 0.000 1.075 119 Q CA 0.249 56.053 55.803 0.001 0.000 0.995 119 Q CB 0.285 29.023 28.738 0.000 0.000 1.107 119 Q HN 0.583 nan 8.270 nan 0.000 0.380 120 L N 0.000 121.225 121.223 0.003 0.000 2.949 120 L HA 0.000 4.344 4.340 0.007 0.000 0.249 120 L CA 0.000 54.842 54.840 0.004 0.000 0.813 120 L CB 0.000 42.061 42.059 0.003 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502