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 1xpj_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKKLIVDLDG TLTQANTSDY RNVLPRLDVI EQLREYHQLG FEIVISTARN DATA SEQUENCE MRTYEGNVGK INIHTLPIIT EWLDKHQVPY DEILVGKPWC GHDGFYIDDR DATA SEQUENCE AVRPSEFASM NLEEIHQLFE KEK 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 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 K N 3.832 124.157 120.400 -0.126 0.000 2.553 2 K HA 0.687 5.006 4.320 -0.001 0.000 0.250 2 K C -1.820 174.764 176.600 -0.028 0.000 0.953 2 K CA -0.981 55.217 56.287 -0.148 0.000 0.800 2 K CB 2.885 35.117 32.500 -0.446 0.000 1.243 2 K HN 0.681 nan 8.250 nan 0.000 0.435 3 K N 2.880 123.353 120.400 0.122 0.000 2.318 3 K HA 0.497 4.816 4.320 -0.001 0.000 0.249 3 K C -0.715 176.056 176.600 0.286 0.000 0.942 3 K CA -0.886 55.518 56.287 0.195 0.000 0.808 3 K CB 2.085 34.648 32.500 0.106 0.000 1.189 3 K HN 0.429 nan 8.250 nan 0.000 0.428 4 L N 3.573 124.940 121.223 0.241 0.000 2.282 4 L HA 0.409 4.749 4.340 -0.001 0.000 0.288 4 L C -0.496 176.387 176.870 0.022 0.000 1.033 4 L CA -1.012 53.871 54.840 0.072 0.000 0.807 4 L CB 0.841 42.856 42.059 -0.073 0.000 1.209 4 L HN 0.382 nan 8.230 nan 0.000 0.423 5 I N 4.847 125.408 120.570 -0.014 0.000 2.306 5 I HA 0.295 4.464 4.170 -0.001 0.000 0.288 5 I C -0.033 176.037 176.117 -0.078 0.000 1.036 5 I CA -0.487 60.797 61.300 -0.027 0.000 1.221 5 I CB 1.209 39.201 38.000 -0.013 0.000 1.385 5 I HN 0.164 nan 8.210 nan 0.000 0.472 6 V N 5.252 125.119 119.914 -0.078 0.000 2.409 6 V HA 0.280 4.399 4.120 -0.001 0.000 0.291 6 V C 0.182 176.227 176.094 -0.081 0.000 1.020 6 V CA -0.796 61.439 62.300 -0.109 0.000 0.848 6 V CB 2.033 33.793 31.823 -0.105 0.000 0.990 6 V HN 0.614 nan 8.190 nan 0.000 0.430 7 D N 2.260 122.608 120.400 -0.086 0.000 2.361 7 D HA 0.152 4.791 4.640 -0.001 0.000 0.239 7 D C 0.444 176.700 176.300 -0.073 0.000 1.200 7 D CA -0.022 53.931 54.000 -0.079 0.000 0.915 7 D CB 1.347 42.108 40.800 -0.065 0.000 1.170 7 D HN 0.360 nan 8.370 nan 0.000 0.444 8 L N 1.370 122.535 121.223 -0.097 0.000 2.416 8 L HA 0.264 4.604 4.340 -0.001 0.000 0.188 8 L C -0.110 176.670 176.870 -0.151 0.000 1.145 8 L CA 0.836 55.596 54.840 -0.133 0.000 0.826 8 L CB -0.323 41.619 42.059 -0.194 0.000 1.064 8 L HN 0.344 nan 8.230 nan 0.000 0.490 9 D N 0.630 120.937 120.400 -0.154 0.000 2.371 9 D HA 0.382 5.022 4.640 -0.001 0.000 0.256 9 D C 1.016 177.293 176.300 -0.039 0.000 1.193 9 D CA 1.050 54.983 54.000 -0.112 0.000 0.881 9 D CB 0.853 41.610 40.800 -0.072 0.000 1.143 9 D HN 0.631 nan 8.370 nan 0.000 0.473 10 G N 2.462 111.247 108.800 -0.024 0.000 2.241 10 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.244 10 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.244 10 G C 1.145 176.054 174.900 0.015 0.000 0.998 10 G CA 0.629 45.735 45.100 0.009 0.000 0.621 10 G HN 0.530 nan 8.290 nan 0.000 0.519 11 T N 0.042 114.597 114.554 0.002 0.000 3.087 11 T HA 0.333 4.682 4.350 -0.001 0.000 0.237 11 T C 2.204 176.933 174.700 0.048 0.000 0.990 11 T CA 1.053 63.164 62.100 0.018 0.000 1.160 11 T CB 0.037 68.898 68.868 -0.011 0.000 0.923 11 T HN 0.187 nan 8.240 nan 0.000 0.442 12 L N 1.603 122.851 121.223 0.042 0.000 2.554 12 L HA 0.257 4.597 4.340 -0.001 0.000 0.225 12 L C 1.148 178.120 176.870 0.171 0.000 1.104 12 L CA 0.262 55.182 54.840 0.134 0.000 0.866 12 L CB -0.019 42.153 42.059 0.189 0.000 1.047 12 L HN 0.331 nan 8.230 nan 0.000 0.468 13 T N -4.547 110.018 114.554 0.019 0.000 2.932 13 T HA 0.257 4.606 4.350 -0.001 0.000 0.289 13 T C 0.403 175.118 174.700 0.024 0.000 1.039 13 T CA -0.671 61.425 62.100 -0.007 0.000 1.024 13 T CB 2.072 70.802 68.868 -0.229 0.000 1.090 13 T HN -0.001 nan 8.240 nan 0.000 0.496 14 Q N 0.790 120.616 119.800 0.043 0.000 2.444 14 Q HA 0.304 4.644 4.340 -0.001 0.000 0.206 14 Q C 1.343 177.357 176.000 0.023 0.000 0.948 14 Q CA 0.327 56.152 55.803 0.037 0.000 0.946 14 Q CB -0.102 28.663 28.738 0.045 0.000 1.027 14 Q HN 1.081 nan 8.270 nan 0.000 0.513 15 A N 2.461 125.288 122.820 0.011 0.000 2.704 15 A HA -0.238 4.081 4.320 -0.001 0.000 0.299 15 A C 0.968 178.556 177.584 0.007 0.000 1.507 15 A CA 1.015 53.060 52.037 0.013 0.000 0.776 15 A CB -2.040 16.977 19.000 0.028 0.000 1.027 15 A HN 0.731 nan 8.150 nan 0.000 0.475 16 N N -0.763 117.940 118.700 0.005 0.000 2.422 16 N HA 0.052 4.791 4.740 -0.001 0.000 0.181 16 N C 0.521 176.021 175.510 -0.018 0.000 1.080 16 N CA 1.229 54.280 53.050 0.002 0.000 0.893 16 N CB 0.257 38.754 38.487 0.016 0.000 0.973 16 N HN 0.887 nan 8.380 nan 0.000 0.456 17 T N -0.761 113.768 114.554 -0.042 0.000 2.894 17 T HA 0.299 4.648 4.350 -0.001 0.000 0.309 17 T C 0.263 174.855 174.700 -0.180 0.000 1.208 17 T CA -0.416 61.635 62.100 -0.081 0.000 1.016 17 T CB 1.444 70.279 68.868 -0.056 0.000 1.192 17 T HN 0.087 nan 8.240 nan 0.000 0.491 18 S N 1.632 117.200 115.700 -0.221 0.000 2.461 18 S HA 0.040 4.510 4.470 -0.001 0.000 0.228 18 S C 0.738 174.998 174.600 -0.566 0.000 1.005 18 S CA 0.148 58.114 58.200 -0.390 0.000 0.942 18 S CB -0.267 62.778 63.200 -0.257 0.000 0.776 18 S HN 0.768 nan 8.310 nan 0.000 0.514 19 D N 1.108 121.317 120.400 -0.318 0.000 2.357 19 D HA 0.068 4.708 4.640 -0.001 0.000 0.265 19 D C 0.175 176.357 176.300 -0.196 0.000 1.334 19 D CA -0.254 53.613 54.000 -0.222 0.000 0.984 19 D CB -0.105 40.645 40.800 -0.083 0.000 1.077 19 D HN 0.220 nan 8.370 nan 0.000 0.514 20 Y N 2.540 122.808 120.300 -0.053 0.000 2.274 20 Y HA -0.144 4.405 4.550 -0.001 0.000 0.290 20 Y C 2.496 178.364 175.900 -0.053 0.000 1.145 20 Y CA 0.904 58.935 58.100 -0.115 0.000 1.203 20 Y CB -0.392 37.984 38.460 -0.140 0.000 0.984 20 Y HN 0.388 nan 8.280 nan 0.000 0.533 21 R N 0.406 121.015 120.500 0.182 0.000 2.127 21 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 21 R C 0.935 177.435 176.300 0.334 0.000 1.134 21 R CA 1.713 57.962 56.100 0.248 0.000 0.975 21 R CB -0.082 30.317 30.300 0.165 0.000 0.865 21 R HN 0.279 nan 8.270 nan 0.000 0.447 22 N N -0.254 118.583 118.700 0.228 0.000 2.177 22 N HA 0.028 4.767 4.740 -0.001 0.000 0.218 22 N C -0.789 174.859 175.510 0.230 0.000 1.182 22 N CA -0.058 53.132 53.050 0.233 0.000 0.882 22 N CB 1.173 39.737 38.487 0.128 0.000 1.052 22 N HN -0.036 nan 8.380 nan 0.000 0.519 23 V N 2.155 122.192 119.914 0.205 0.000 2.673 23 V HA 0.052 4.172 4.120 -0.001 0.000 0.303 23 V C 0.365 176.633 176.094 0.289 0.000 1.046 23 V CA -0.086 62.296 62.300 0.136 0.000 1.126 23 V CB 0.433 32.236 31.823 -0.033 0.000 0.934 23 V HN 0.083 nan 8.190 nan 0.000 0.487 24 L N 9.453 130.779 121.223 0.171 0.000 2.416 24 L HA 0.328 4.667 4.340 -0.001 0.000 0.272 24 L C -1.919 175.059 176.870 0.180 0.000 1.161 24 L CA -1.475 53.455 54.840 0.150 0.000 0.845 24 L CB 0.740 42.852 42.059 0.087 0.000 1.119 24 L HN 0.538 nan 8.230 nan 0.000 0.464 25 P HA 0.123 nan 4.420 nan 0.000 0.275 25 P C -1.083 176.272 177.300 0.091 0.000 1.228 25 P CA -0.476 62.695 63.100 0.119 0.000 0.786 25 P CB 0.617 32.161 31.700 -0.259 0.000 0.927 26 R N 2.521 123.096 120.500 0.125 0.000 2.296 26 R HA 0.239 4.578 4.340 -0.001 0.000 0.327 26 R C 1.420 177.767 176.300 0.079 0.000 1.137 26 R CA -0.373 55.780 56.100 0.089 0.000 1.020 26 R CB -0.192 30.164 30.300 0.094 0.000 1.110 26 R HN 0.502 nan 8.270 nan 0.000 0.499 27 L N 1.795 123.049 121.223 0.051 0.000 2.046 27 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 27 L C 1.997 178.894 176.870 0.044 0.000 1.077 27 L CA 1.343 56.207 54.840 0.040 0.000 0.747 27 L CB -0.357 41.718 42.059 0.026 0.000 0.896 27 L HN 0.616 nan 8.230 nan 0.000 0.432 28 D N -0.110 120.313 120.400 0.038 0.000 2.117 28 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 28 D C 2.073 178.396 176.300 0.038 0.000 0.987 28 D CA 1.273 55.288 54.000 0.024 0.000 0.829 28 D CB -0.791 40.016 40.800 0.013 0.000 0.961 28 D HN 0.176 nan 8.370 nan 0.000 0.460 29 V N 1.046 121.013 119.914 0.088 0.000 2.307 29 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 29 V C 2.787 179.010 176.094 0.215 0.000 1.045 29 V CA 1.289 63.696 62.300 0.177 0.000 1.024 29 V CB -0.463 31.483 31.823 0.206 0.000 0.651 29 V HN 0.190 nan 8.190 nan 0.000 0.449 30 I N 0.087 120.753 120.570 0.160 0.000 2.208 30 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 30 I C 2.612 178.806 176.117 0.128 0.000 1.097 30 I CA 1.876 63.267 61.300 0.152 0.000 1.363 30 I CB -0.388 37.678 38.000 0.110 0.000 1.051 30 I HN 0.351 nan 8.210 nan 0.000 0.413 31 E N 0.963 121.212 120.200 0.082 0.000 2.110 31 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 31 E C 2.053 178.688 176.600 0.058 0.000 0.988 31 E CA 1.423 57.856 56.400 0.055 0.000 0.804 31 E CB -0.101 29.613 29.700 0.023 0.000 0.745 31 E HN 0.341 nan 8.360 nan 0.000 0.458 32 Q N -0.093 119.723 119.800 0.026 0.000 2.124 32 Q HA -0.065 4.275 4.340 -0.001 0.000 0.202 32 Q C 2.088 178.213 176.000 0.208 0.000 0.977 32 Q CA 1.429 57.196 55.803 -0.060 0.000 0.850 32 Q CB -0.251 28.158 28.738 -0.548 0.000 0.901 32 Q HN 0.408 nan 8.270 nan 0.000 0.429 33 L N -0.186 121.245 121.223 0.347 0.000 2.013 33 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 33 L C 2.542 179.603 176.870 0.319 0.000 1.073 33 L CA 1.727 56.797 54.840 0.382 0.000 0.753 33 L CB -0.411 41.816 42.059 0.279 0.000 0.890 33 L HN 0.228 nan 8.230 nan 0.000 0.432 34 R N -0.234 120.394 120.500 0.213 0.000 2.091 34 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 34 R C 2.168 178.577 176.300 0.180 0.000 1.136 34 R CA 1.465 57.659 56.100 0.157 0.000 0.959 34 R CB -0.342 30.005 30.300 0.078 0.000 0.856 34 R HN 0.495 nan 8.270 nan 0.000 0.437 35 E N -0.203 120.088 120.200 0.153 0.000 2.106 35 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 35 E C 1.804 178.450 176.600 0.078 0.000 0.984 35 E CA 1.117 57.563 56.400 0.078 0.000 0.806 35 E CB -0.179 29.516 29.700 -0.008 0.000 0.750 35 E HN 0.446 nan 8.360 nan 0.000 0.458 36 Y N 0.477 120.825 120.300 0.080 0.000 2.263 36 Y HA -0.167 4.382 4.550 -0.001 0.000 0.292 36 Y C 2.477 178.524 175.900 0.245 0.000 1.130 36 Y CA 1.574 59.714 58.100 0.066 0.000 1.179 36 Y CB -0.529 37.884 38.460 -0.079 0.000 0.998 36 Y HN 0.225 nan 8.280 nan 0.000 0.532 37 H N -0.275 118.975 119.070 0.301 0.000 2.352 37 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 37 H C 2.208 177.639 175.328 0.171 0.000 1.097 37 H CA 2.014 58.202 56.048 0.233 0.000 1.311 37 H CB 0.038 29.899 29.762 0.165 0.000 1.377 37 H HN 0.305 nan 8.280 nan 0.000 0.504 38 Q N -0.137 119.840 119.800 0.295 0.000 2.226 38 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 38 Q C 1.850 177.918 176.000 0.112 0.000 0.975 38 Q CA 1.133 57.044 55.803 0.179 0.000 0.866 38 Q CB 0.125 28.931 28.738 0.114 0.000 0.915 38 Q HN 0.564 nan 8.270 nan 0.000 0.440 39 L N -1.247 120.060 121.223 0.140 0.000 2.599 39 L HA 0.078 4.417 4.340 -0.001 0.000 0.230 39 L C 1.218 178.176 176.870 0.147 0.000 1.141 39 L CA 0.547 55.477 54.840 0.149 0.000 0.877 39 L CB 0.141 42.309 42.059 0.182 0.000 1.009 39 L HN 0.400 nan 8.230 nan 0.000 0.447 40 G N -0.684 108.174 108.800 0.096 0.000 2.194 40 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.236 40 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.236 40 G C 0.194 175.066 174.900 -0.045 0.000 0.987 40 G CA -0.595 44.487 45.100 -0.029 0.000 0.635 40 G HN 0.165 nan 8.290 nan 0.000 0.520 41 F N 2.287 122.247 119.950 0.017 0.000 2.538 41 F HA 0.430 4.957 4.527 -0.001 0.000 0.371 41 F C 1.174 176.977 175.800 0.004 0.000 1.087 41 F CA 0.042 58.086 58.000 0.073 0.000 1.250 41 F CB 0.551 39.682 39.000 0.219 0.000 1.110 41 F HN 0.128 nan 8.300 nan 0.000 0.570 42 E N 3.604 123.902 120.200 0.163 0.000 2.331 42 E HA 0.296 4.645 4.350 -0.001 0.000 0.272 42 E C -0.655 176.058 176.600 0.188 0.000 1.036 42 E CA -0.494 55.977 56.400 0.119 0.000 0.864 42 E CB 1.064 30.806 29.700 0.070 0.000 1.035 42 E HN 0.278 nan 8.360 nan 0.000 0.408 43 I N 3.133 123.816 120.570 0.189 0.000 2.355 43 I HA 0.210 4.379 4.170 -0.001 0.000 0.288 43 I C -0.547 175.668 176.117 0.164 0.000 0.999 43 I CA -0.670 60.742 61.300 0.186 0.000 1.163 43 I CB 1.103 39.246 38.000 0.238 0.000 1.316 43 I HN 0.245 nan 8.210 nan 0.000 0.454 44 V N 6.822 126.803 119.914 0.112 0.000 2.334 44 V HA 0.363 4.482 4.120 -0.001 0.000 0.281 44 V C 0.380 176.506 176.094 0.053 0.000 1.016 44 V CA -0.638 61.715 62.300 0.089 0.000 0.832 44 V CB 1.894 33.752 31.823 0.059 0.000 0.999 44 V HN 0.368 nan 8.190 nan 0.000 0.439 45 I N 3.900 124.504 120.570 0.057 0.000 2.396 45 I HA 0.291 4.460 4.170 -0.001 0.000 0.289 45 I C 0.552 176.653 176.117 -0.027 0.000 1.056 45 I CA 0.694 61.994 61.300 0.001 0.000 1.365 45 I CB 0.954 38.936 38.000 -0.030 0.000 1.407 45 I HN 0.571 nan 8.210 nan 0.000 0.509 46 S N 4.781 120.452 115.700 -0.049 0.000 2.605 46 S HA 0.633 5.102 4.470 -0.001 0.000 0.308 46 S C -0.407 174.143 174.600 -0.082 0.000 1.113 46 S CA -0.343 57.821 58.200 -0.061 0.000 1.049 46 S CB 1.163 64.323 63.200 -0.067 0.000 1.001 46 S HN 0.779 nan 8.310 nan 0.000 0.480 47 T N 2.600 117.104 114.554 -0.083 0.000 2.933 47 T HA 0.634 4.983 4.350 -0.001 0.000 0.305 47 T C 0.419 175.072 174.700 -0.077 0.000 1.092 47 T CA -0.027 62.016 62.100 -0.095 0.000 1.008 47 T CB 1.323 70.110 68.868 -0.135 0.000 1.102 47 T HN 0.679 nan 8.240 nan 0.000 0.469 48 A N 3.475 126.263 122.820 -0.054 0.000 2.251 48 A HA 0.287 4.606 4.320 -0.001 0.000 0.209 48 A C 1.199 178.730 177.584 -0.088 0.000 1.187 48 A CA -0.110 51.917 52.037 -0.017 0.000 0.823 48 A CB -0.349 18.713 19.000 0.103 0.000 0.846 48 A HN 0.778 nan 8.150 nan 0.000 0.486 49 R N 0.773 121.182 120.500 -0.152 0.000 2.494 49 R HA -0.071 4.268 4.340 -0.001 0.000 0.291 49 R C -0.175 176.008 176.300 -0.194 0.000 0.953 49 R CA 0.727 56.676 56.100 -0.250 0.000 1.098 49 R CB -0.074 29.982 30.300 -0.407 0.000 0.911 49 R HN 0.449 nan 8.270 nan 0.000 0.407 50 N N 2.588 121.158 118.700 -0.216 0.000 2.828 50 N HA -0.218 4.522 4.740 -0.001 0.000 0.248 50 N C 0.547 175.958 175.510 -0.164 0.000 1.044 50 N CA 1.470 54.407 53.050 -0.187 0.000 0.851 50 N CB -0.670 37.811 38.487 -0.010 0.000 1.136 50 N HN 0.629 nan 8.380 nan 0.000 0.572 51 M N -0.170 119.302 119.600 -0.214 0.000 2.229 51 M HA -0.021 4.458 4.480 -0.001 0.000 0.264 51 M C 2.193 178.294 176.300 -0.331 0.000 1.063 51 M CA 1.240 56.438 55.300 -0.171 0.000 1.114 51 M CB -0.455 32.094 32.600 -0.084 0.000 1.387 51 M HN 0.314 nan 8.290 nan 0.000 0.420 52 R N -0.119 119.962 120.500 -0.699 0.000 2.055 52 R HA -0.105 4.234 4.340 -0.001 0.000 0.228 52 R C 1.972 177.976 176.300 -0.495 0.000 1.143 52 R CA 2.031 57.607 56.100 -0.875 0.000 0.945 52 R CB -0.333 29.055 30.300 -1.521 0.000 0.841 52 R HN 0.230 nan 8.270 nan 0.000 0.429 53 T N 0.260 114.511 114.554 -0.505 0.000 2.699 53 T HA -0.186 4.163 4.350 -0.001 0.000 0.268 53 T C 0.929 175.321 174.700 -0.513 0.000 1.036 53 T CA 1.625 63.394 62.100 -0.551 0.000 1.147 53 T CB -0.276 68.123 68.868 -0.781 0.000 0.862 53 T HN 0.349 nan 8.240 nan 0.000 0.446 54 Y N 0.873 121.099 120.300 -0.124 0.000 2.485 54 Y HA 0.303 4.854 4.550 0.000 0.000 0.260 54 Y C 0.744 176.606 175.900 -0.064 0.000 1.173 54 Y CA -1.083 56.972 58.100 -0.074 0.000 1.252 54 Y CB -0.563 37.872 38.460 -0.043 0.000 1.123 54 Y HN 0.308 nan 8.280 nan 0.000 0.524 55 E N -0.394 119.809 120.200 0.005 0.000 2.389 55 E HA -0.272 4.077 4.350 -0.001 0.000 0.243 55 E C 1.367 177.990 176.600 0.038 0.000 1.154 55 E CA 0.483 56.888 56.400 0.009 0.000 0.723 55 E CB -1.694 28.019 29.700 0.023 0.000 1.261 55 E HN 0.706 nan 8.360 nan 0.000 0.390 56 G N 0.397 109.219 108.800 0.037 0.000 2.179 56 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.260 56 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.260 56 G C 0.089 175.015 174.900 0.043 0.000 0.977 56 G CA 0.146 45.272 45.100 0.042 0.000 0.641 56 G HN 0.369 nan 8.290 nan 0.000 0.533 57 N N 1.019 119.757 118.700 0.063 0.000 2.466 57 N HA 0.320 5.059 4.740 -0.001 0.000 0.263 57 N C 1.740 177.253 175.510 0.004 0.000 1.178 57 N CA 0.562 53.631 53.050 0.031 0.000 0.983 57 N CB 0.779 39.283 38.487 0.027 0.000 1.331 57 N HN 0.123 nan 8.380 nan 0.000 0.500 58 V N 3.028 122.939 119.914 -0.006 0.000 2.392 58 V HA -0.207 3.912 4.120 -0.001 0.000 0.249 58 V C 2.376 178.435 176.094 -0.058 0.000 1.059 58 V CA 2.176 64.462 62.300 -0.023 0.000 1.051 58 V CB -1.015 30.797 31.823 -0.017 0.000 0.658 58 V HN 0.707 nan 8.190 nan 0.000 0.455 59 G N -0.236 108.525 108.800 -0.065 0.000 2.475 59 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.220 59 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.220 59 G C 1.679 176.489 174.900 -0.149 0.000 1.125 59 G CA 0.823 45.869 45.100 -0.089 0.000 0.755 59 G HN 0.482 nan 8.290 nan 0.000 0.565 60 K N -0.231 120.043 120.400 -0.210 0.000 2.098 60 K HA 0.199 4.519 4.320 -0.001 0.000 0.203 60 K C 2.476 178.854 176.600 -0.370 0.000 1.051 60 K CA 0.254 56.306 56.287 -0.392 0.000 0.957 60 K CB -0.115 31.940 32.500 -0.741 0.000 0.738 60 K HN 0.323 nan 8.250 nan 0.000 0.447 61 I N 2.216 122.667 120.570 -0.197 0.000 2.208 61 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 61 I C 1.688 177.774 176.117 -0.052 0.000 1.097 61 I CA 1.062 62.351 61.300 -0.018 0.000 1.363 61 I CB -0.420 37.605 38.000 0.042 0.000 1.051 61 I HN 0.150 nan 8.210 nan 0.000 0.413 62 N N 0.905 119.553 118.700 -0.087 0.000 2.205 62 N HA -0.143 4.597 4.740 -0.001 0.000 0.186 62 N C 1.763 177.201 175.510 -0.120 0.000 1.015 62 N CA 1.410 54.410 53.050 -0.085 0.000 0.862 62 N CB -0.187 38.252 38.487 -0.079 0.000 0.986 62 N HN 0.424 nan 8.380 nan 0.000 0.429 63 I N -0.711 119.732 120.570 -0.212 0.000 2.429 63 I HA -0.108 4.062 4.170 -0.001 0.000 0.247 63 I C 1.631 177.549 176.117 -0.332 0.000 1.099 63 I CA 0.759 61.853 61.300 -0.343 0.000 1.422 63 I CB -0.066 37.577 38.000 -0.595 0.000 1.112 63 I HN 0.165 nan 8.210 nan 0.000 0.430 64 H N -0.561 118.475 119.070 -0.057 0.000 2.582 64 H HA 0.184 4.739 4.556 -0.001 0.000 0.269 64 H C 1.832 177.200 175.328 0.066 0.000 0.962 64 H CA 1.091 57.153 56.048 0.024 0.000 1.230 64 H CB 0.437 30.247 29.762 0.081 0.000 1.445 64 H HN 0.245 nan 8.280 nan 0.000 0.528 65 T N 0.538 115.176 114.554 0.140 0.000 3.045 65 T HA 0.105 4.454 4.350 -0.001 0.000 0.239 65 T C 2.318 177.025 174.700 0.011 0.000 1.008 65 T CA -0.173 61.975 62.100 0.080 0.000 1.143 65 T CB 0.062 68.966 68.868 0.061 0.000 0.894 65 T HN 0.040 nan 8.240 nan 0.000 0.451 66 L N 1.331 122.549 121.223 -0.007 0.000 2.012 66 L HA -0.074 4.265 4.340 -0.001 0.000 0.210 66 L C -0.692 176.176 176.870 -0.004 0.000 1.073 66 L CA 1.671 56.498 54.840 -0.022 0.000 0.748 66 L CB -1.122 40.922 42.059 -0.025 0.000 0.891 66 L HN 0.185 nan 8.230 nan 0.000 0.431 67 P HA -0.212 nan 4.420 nan 0.000 0.216 67 P C 1.739 179.071 177.300 0.053 0.000 1.153 67 P CA 1.686 64.804 63.100 0.030 0.000 0.858 67 P CB 0.047 31.765 31.700 0.030 0.000 0.789 68 I N -1.663 118.945 120.570 0.064 0.000 2.353 68 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 68 I C 2.255 178.434 176.117 0.104 0.000 1.119 68 I CA 0.932 62.291 61.300 0.099 0.000 1.417 68 I CB -0.388 37.680 38.000 0.114 0.000 1.078 68 I HN -0.147 nan 8.210 nan 0.000 0.421 69 I N 0.603 121.188 120.570 0.025 0.000 2.091 69 I HA -0.381 3.788 4.170 -0.001 0.000 0.239 69 I C 2.826 178.973 176.117 0.051 0.000 1.061 69 I CA 2.313 63.611 61.300 -0.004 0.000 1.317 69 I CB -0.804 37.140 38.000 -0.092 0.000 1.031 69 I HN 0.404 nan 8.210 nan 0.000 0.401 70 T N -1.577 112.979 114.554 0.004 0.000 2.737 70 T HA -0.256 4.093 4.350 -0.001 0.000 0.265 70 T C 1.754 176.502 174.700 0.080 0.000 1.038 70 T CA 1.505 63.596 62.100 -0.014 0.000 1.144 70 T CB -0.575 68.307 68.868 0.023 0.000 0.866 70 T HN 0.495 nan 8.240 nan 0.000 0.434 71 E N -0.254 120.008 120.200 0.104 0.000 2.086 71 E HA -0.238 4.111 4.350 -0.001 0.000 0.200 71 E C 1.945 178.633 176.600 0.148 0.000 1.012 71 E CA 1.644 58.110 56.400 0.111 0.000 0.812 71 E CB -0.511 29.255 29.700 0.109 0.000 0.743 71 E HN 0.796 nan 8.360 nan 0.000 0.453 72 W N 0.826 122.148 121.300 0.036 0.000 2.409 72 W HA -0.056 4.603 4.660 -0.002 0.000 0.299 72 W C 1.925 178.526 176.519 0.136 0.000 1.203 72 W CA 1.107 58.515 57.345 0.105 0.000 1.298 72 W CB -0.149 29.387 29.460 0.127 0.000 1.127 72 W HN 0.054 nan 8.180 nan 0.000 0.528 73 L N 0.446 121.870 121.223 0.335 0.000 2.017 73 L HA -0.259 4.081 4.340 -0.001 0.000 0.208 73 L C 2.242 179.157 176.870 0.075 0.000 1.073 73 L CA 1.748 56.690 54.840 0.169 0.000 0.745 73 L CB -0.980 41.059 42.059 -0.033 0.000 0.894 73 L HN -0.099 nan 8.230 nan 0.000 0.432 74 D N 0.071 120.532 120.400 0.101 0.000 2.123 74 D HA -0.229 4.410 4.640 -0.001 0.000 0.196 74 D C 2.073 178.321 176.300 -0.086 0.000 0.992 74 D CA 1.270 55.309 54.000 0.065 0.000 0.833 74 D CB -0.178 40.668 40.800 0.077 0.000 0.954 74 D HN 0.265 nan 8.370 nan 0.000 0.455 75 K N 0.114 120.387 120.400 -0.212 0.000 2.147 75 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 75 K C 1.141 177.386 176.600 -0.592 0.000 1.049 75 K CA 1.117 57.157 56.287 -0.411 0.000 0.936 75 K CB 0.048 32.239 32.500 -0.515 0.000 0.722 75 K HN 0.268 nan 8.250 nan 0.000 0.446 76 H N 0.551 119.394 119.070 -0.377 0.000 2.520 76 H HA 0.127 4.683 4.556 -0.001 0.000 0.284 76 H C -0.132 175.069 175.328 -0.212 0.000 1.037 76 H CA 0.166 55.979 56.048 -0.391 0.000 1.168 76 H CB 0.459 29.761 29.762 -0.768 0.000 1.497 76 H HN 0.298 nan 8.280 nan 0.000 0.547 77 Q N 0.321 120.080 119.800 -0.068 0.000 2.451 77 Q HA -0.136 4.203 4.340 -0.001 0.000 0.305 77 Q C -0.588 175.432 176.000 0.033 0.000 1.345 77 Q CA 0.127 55.922 55.803 -0.013 0.000 0.854 77 Q CB -1.403 27.319 28.738 -0.028 0.000 1.162 77 Q HN 0.119 nan 8.270 nan 0.000 0.440 78 V N 1.706 121.670 119.914 0.084 0.000 2.432 78 V HA 0.279 4.399 4.120 -0.001 0.000 0.271 78 V C -1.292 174.949 176.094 0.246 0.000 1.046 78 V CA -1.166 61.228 62.300 0.157 0.000 0.945 78 V CB 0.517 32.458 31.823 0.197 0.000 0.992 78 V HN 0.159 nan 8.190 nan 0.000 0.471 79 P HA 0.370 nan 4.420 nan 0.000 0.279 79 P C -1.355 176.108 177.300 0.272 0.000 1.239 79 P CA -0.070 63.088 63.100 0.097 0.000 0.789 79 P CB 0.517 32.197 31.700 -0.034 0.000 0.933 80 Y N -1.282 119.080 120.300 0.102 0.000 2.480 80 Y HA 0.422 4.971 4.550 -0.002 0.000 0.329 80 Y C -0.065 175.904 175.900 0.115 0.000 1.127 80 Y CA -0.845 57.323 58.100 0.114 0.000 1.037 80 Y CB 0.633 39.148 38.460 0.092 0.000 1.320 80 Y HN 0.149 nan 8.280 nan 0.000 0.446 81 D N 1.850 122.349 120.400 0.164 0.000 2.355 81 D HA 0.083 4.723 4.640 -0.001 0.000 0.206 81 D C -0.418 175.969 176.300 0.144 0.000 1.010 81 D CA 0.808 54.864 54.000 0.094 0.000 0.875 81 D CB 0.989 41.846 40.800 0.095 0.000 0.966 81 D HN 0.748 nan 8.370 nan 0.000 0.512 82 E N 0.187 120.518 120.200 0.218 0.000 2.366 82 E HA 0.520 4.870 4.350 -0.001 0.000 0.278 82 E C -0.920 175.791 176.600 0.186 0.000 0.923 82 E CA -0.520 55.987 56.400 0.178 0.000 0.761 82 E CB 3.034 32.797 29.700 0.104 0.000 1.231 82 E HN -0.105 nan 8.360 nan 0.000 0.443 83 I N 2.617 123.260 120.570 0.122 0.000 2.545 83 I HA 0.434 4.603 4.170 -0.001 0.000 0.292 83 I C -0.955 175.171 176.117 0.015 0.000 1.040 83 I CA -0.724 60.598 61.300 0.037 0.000 1.068 83 I CB 1.366 39.353 38.000 -0.021 0.000 1.251 83 I HN 0.226 nan 8.210 nan 0.000 0.424 84 L N 6.622 127.840 121.223 -0.009 0.000 2.409 84 L HA 0.650 4.990 4.340 -0.001 0.000 0.272 84 L C -0.283 176.566 176.870 -0.034 0.000 0.980 84 L CA -0.865 53.966 54.840 -0.015 0.000 0.826 84 L CB 2.033 44.085 42.059 -0.012 0.000 1.268 84 L HN 0.402 nan 8.230 nan 0.000 0.407 85 V N -1.007 118.888 119.914 -0.032 0.000 3.234 85 V HA 0.929 5.048 4.120 -0.001 0.000 0.317 85 V C 0.814 176.891 176.094 -0.028 0.000 1.147 85 V CA 0.084 62.360 62.300 -0.040 0.000 1.037 85 V CB 1.341 33.140 31.823 -0.039 0.000 1.148 85 V HN 0.940 nan 8.190 nan 0.000 0.455 86 G N -0.104 108.682 108.800 -0.024 0.000 2.137 86 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.237 86 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.237 86 G C 0.199 175.095 174.900 -0.008 0.000 1.002 86 G CA 0.488 45.582 45.100 -0.010 0.000 0.702 86 G HN 1.048 nan 8.290 nan 0.000 0.515 87 K N 1.372 121.761 120.400 -0.019 0.000 2.401 87 K HA 0.296 4.615 4.320 -0.001 0.000 0.278 87 K C -1.707 174.901 176.600 0.013 0.000 1.018 87 K CA -1.282 54.990 56.287 -0.026 0.000 0.981 87 K CB 0.617 33.084 32.500 -0.055 0.000 0.933 87 K HN 0.090 nan 8.250 nan 0.000 0.477 88 P HA -0.134 nan 4.420 nan 0.000 0.261 88 P C -1.064 176.292 177.300 0.094 0.000 1.183 88 P CA 0.146 63.273 63.100 0.045 0.000 0.761 88 P CB 0.189 31.893 31.700 0.006 0.000 0.785 89 W N 5.376 126.640 121.300 -0.060 0.000 2.358 89 W HA 0.227 4.887 4.660 -0.001 0.000 0.307 89 W C 0.544 177.028 176.519 -0.059 0.000 1.203 89 W CA -0.582 56.724 57.345 -0.066 0.000 1.279 89 W CB 0.274 29.691 29.460 -0.071 0.000 1.264 89 W HN 0.414 nan 8.180 nan 0.000 0.474 90 C N 4.975 124.025 119.300 -0.417 0.000 2.456 90 C HA 0.424 4.884 4.460 -0.001 0.000 0.279 90 C C 1.403 175.916 174.990 -0.795 0.000 1.427 90 C CA 0.548 59.291 59.018 -0.460 0.000 1.778 90 C CB -1.681 25.921 27.740 -0.230 0.000 1.842 90 C HN 1.056 nan 8.230 nan 0.000 0.531 91 G N -0.491 107.310 108.800 -1.665 0.000 2.712 91 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.683 91 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.683 91 G C 0.164 174.616 174.900 -0.748 0.000 1.320 91 G CA 0.001 44.100 45.100 -1.667 0.000 0.847 91 G HN 0.343 nan 8.290 nan 0.000 0.553 92 H N 0.139 119.038 119.070 -0.284 0.000 2.319 92 H HA -0.065 4.491 4.556 -0.001 0.000 0.297 92 H C 1.832 177.131 175.328 -0.048 0.000 1.097 92 H CA 1.986 58.006 56.048 -0.047 0.000 1.285 92 H CB 0.158 29.937 29.762 0.027 0.000 1.368 92 H HN 0.502 nan 8.280 nan 0.000 0.495 93 D N 0.059 120.489 120.400 0.050 0.000 2.349 93 D HA 0.128 4.767 4.640 -0.001 0.000 0.214 93 D C 1.251 177.595 176.300 0.073 0.000 1.063 93 D CA 0.094 54.134 54.000 0.067 0.000 0.847 93 D CB 0.249 41.082 40.800 0.055 0.000 0.933 93 D HN 0.249 nan 8.370 nan 0.000 0.513 94 G N 0.284 109.061 108.800 -0.038 0.000 2.557 94 G HA2 0.531 4.490 3.960 -0.001 0.000 0.292 94 G HA3 0.531 4.490 3.960 -0.001 0.000 0.292 94 G C -0.375 174.600 174.900 0.124 0.000 1.237 94 G CA -0.454 44.594 45.100 -0.087 0.000 0.978 94 G HN 0.135 nan 8.290 nan 0.000 0.498 95 F N -3.097 116.826 119.950 -0.045 0.000 2.858 95 F HA 0.580 5.106 4.527 -0.001 0.000 0.319 95 F C -1.918 173.933 175.800 0.086 0.000 1.166 95 F CA -1.904 56.106 58.000 0.017 0.000 0.899 95 F CB 1.322 40.333 39.000 0.019 0.000 1.332 95 F HN 0.549 nan 8.300 nan 0.000 0.461 96 Y N 2.477 122.910 120.300 0.222 0.000 2.342 96 Y HA 0.808 5.358 4.550 -0.001 0.000 0.334 96 Y C -1.035 174.975 175.900 0.184 0.000 1.067 96 Y CA -2.056 56.105 58.100 0.101 0.000 1.128 96 Y CB 1.270 39.770 38.460 0.067 0.000 1.200 96 Y HN 0.601 nan 8.280 nan 0.000 0.464 97 I N 6.026 126.381 120.570 -0.359 0.000 2.436 97 I HA 0.371 4.541 4.170 -0.001 0.000 0.289 97 I C -1.170 174.572 176.117 -0.624 0.000 1.010 97 I CA -0.577 60.532 61.300 -0.319 0.000 1.098 97 I CB 1.829 39.764 38.000 -0.108 0.000 1.266 97 I HN 0.511 nan 8.210 nan 0.000 0.434 98 D N 4.525 124.648 120.400 -0.463 0.000 2.878 98 D HA 0.045 4.685 4.640 -0.001 0.000 0.211 98 D C -0.121 176.061 176.300 -0.196 0.000 1.271 98 D CA -0.348 53.411 54.000 -0.401 0.000 0.845 98 D CB 1.953 42.405 40.800 -0.581 0.000 1.679 98 D HN 0.646 nan 8.370 nan 0.000 0.536 99 D N 1.949 122.252 120.400 -0.161 0.000 2.312 99 D HA -0.104 4.536 4.640 -0.001 0.000 0.211 99 D C 0.596 176.723 176.300 -0.287 0.000 0.964 99 D CA 0.523 54.442 54.000 -0.134 0.000 0.877 99 D CB 0.255 40.994 40.800 -0.102 0.000 0.924 99 D HN 0.189 nan 8.370 nan 0.000 0.515 100 R N 0.459 120.724 120.500 -0.392 0.000 2.633 100 R HA 0.484 4.823 4.340 -0.001 0.000 0.348 100 R C -0.105 176.020 176.300 -0.291 0.000 1.100 100 R CA -0.283 55.339 56.100 -0.795 0.000 1.068 100 R CB 0.666 30.603 30.300 -0.604 0.000 1.351 100 R HN 0.128 nan 8.270 nan 0.000 0.575 101 A N 1.255 124.066 122.820 -0.015 0.000 2.290 101 A HA 0.538 4.857 4.320 -0.001 0.000 0.310 101 A C 0.330 178.075 177.584 0.268 0.000 1.202 101 A CA -0.549 51.573 52.037 0.142 0.000 0.837 101 A CB 0.944 20.002 19.000 0.097 0.000 1.139 101 A HN 0.110 nan 8.150 nan 0.000 0.509 102 V N 0.772 120.826 119.914 0.233 0.000 2.769 102 V HA 0.727 4.847 4.120 -0.001 0.000 0.312 102 V C -0.122 176.037 176.094 0.108 0.000 1.061 102 V CA -1.149 61.259 62.300 0.180 0.000 0.931 102 V CB 1.516 33.446 31.823 0.178 0.000 1.010 102 V HN 0.926 nan 8.190 nan 0.000 0.433 103 R N 3.591 124.148 120.500 0.095 0.000 2.490 103 R HA 0.433 4.772 4.340 -0.001 0.000 0.278 103 R C -1.580 174.776 176.300 0.094 0.000 1.069 103 R CA -1.518 54.627 56.100 0.075 0.000 1.080 103 R CB 1.389 31.722 30.300 0.055 0.000 1.030 103 R HN 0.630 nan 8.270 nan 0.000 0.491 104 P HA -0.216 nan 4.420 nan 0.000 0.217 104 P C 0.944 178.334 177.300 0.150 0.000 1.148 104 P CA 1.478 64.659 63.100 0.134 0.000 0.828 104 P CB 0.104 31.859 31.700 0.093 0.000 0.783 105 S N -0.473 115.282 115.700 0.091 0.000 2.402 105 S HA -0.141 4.328 4.470 -0.001 0.000 0.229 105 S C 1.871 176.506 174.600 0.058 0.000 1.021 105 S CA 0.914 59.152 58.200 0.063 0.000 0.974 105 S CB -1.010 62.213 63.200 0.038 0.000 0.800 105 S HN 0.230 nan 8.310 nan 0.000 0.484 106 E N 0.303 120.549 120.200 0.075 0.000 2.072 106 E HA 0.004 4.353 4.350 -0.001 0.000 0.190 106 E C 1.716 178.369 176.600 0.088 0.000 0.982 106 E CA 1.032 57.469 56.400 0.061 0.000 0.803 106 E CB -0.319 29.415 29.700 0.056 0.000 0.755 106 E HN 0.619 nan 8.360 nan 0.000 0.453 107 F N 1.753 121.684 119.950 -0.031 0.000 2.171 107 F HA -0.116 4.410 4.527 -0.001 0.000 0.300 107 F C 2.102 177.885 175.800 -0.028 0.000 1.090 107 F CA 1.356 59.321 58.000 -0.058 0.000 1.293 107 F CB -0.217 38.728 39.000 -0.092 0.000 1.013 107 F HN -0.071 nan 8.300 nan 0.000 0.486 108 A N -1.667 121.092 122.820 -0.101 0.000 2.067 108 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 108 A C 2.304 179.803 177.584 -0.141 0.000 1.156 108 A CA 1.477 53.404 52.037 -0.183 0.000 0.683 108 A CB -0.805 18.175 19.000 -0.033 0.000 0.808 108 A HN 0.375 nan 8.150 nan 0.000 0.455 109 S N -1.396 114.254 115.700 -0.084 0.000 2.497 109 S HA 0.390 4.859 4.470 -0.001 0.000 0.218 109 S C 0.583 175.145 174.600 -0.062 0.000 1.023 109 S CA -0.002 58.164 58.200 -0.057 0.000 0.913 109 S CB -0.142 63.042 63.200 -0.025 0.000 0.800 109 S HN 0.514 nan 8.310 nan 0.000 0.505 110 M N 2.467 122.023 119.600 -0.072 0.000 2.528 110 M HA 0.381 4.860 4.480 -0.001 0.000 0.321 110 M C -0.465 175.796 176.300 -0.064 0.000 1.153 110 M CA -0.878 54.388 55.300 -0.058 0.000 0.951 110 M CB 1.771 34.345 32.600 -0.044 0.000 1.705 110 M HN 0.138 nan 8.290 nan 0.000 0.451 111 N N 1.140 119.803 118.700 -0.061 0.000 2.379 111 N HA 0.175 4.914 4.740 -0.001 0.000 0.260 111 N C 0.342 175.816 175.510 -0.060 0.000 1.254 111 N CA -0.661 52.346 53.050 -0.071 0.000 0.958 111 N CB 0.453 38.890 38.487 -0.085 0.000 1.208 111 N HN 0.671 nan 8.380 nan 0.000 0.532 112 L N -0.508 120.653 121.223 -0.103 0.000 2.042 112 L HA -0.128 4.212 4.340 -0.001 0.000 0.210 112 L C 2.175 178.891 176.870 -0.258 0.000 1.076 112 L CA 1.807 56.548 54.840 -0.166 0.000 0.749 112 L CB -0.937 40.988 42.059 -0.224 0.000 0.893 112 L HN 0.838 nan 8.230 nan 0.000 0.432 113 E N -0.284 119.830 120.200 -0.143 0.000 2.049 113 E HA -0.290 4.059 4.350 -0.001 0.000 0.198 113 E C 1.859 178.447 176.600 -0.019 0.000 1.007 113 E CA 1.862 58.231 56.400 -0.051 0.000 0.809 113 E CB -0.144 29.546 29.700 -0.017 0.000 0.749 113 E HN 0.814 nan 8.360 nan 0.000 0.450 114 E N -0.273 119.898 120.200 -0.048 0.000 2.435 114 E HA -0.071 4.278 4.350 -0.001 0.000 0.195 114 E C 2.090 178.628 176.600 -0.104 0.000 1.029 114 E CA 0.269 56.638 56.400 -0.051 0.000 0.865 114 E CB -0.079 29.595 29.700 -0.044 0.000 0.833 114 E HN 0.362 nan 8.360 nan 0.000 0.510 115 I N 1.160 121.647 120.570 -0.139 0.000 2.333 115 I HA -0.186 3.984 4.170 -0.001 0.000 0.246 115 I C 2.207 178.071 176.117 -0.422 0.000 1.106 115 I CA 0.783 61.904 61.300 -0.299 0.000 1.411 115 I CB -0.226 37.671 38.000 -0.171 0.000 1.082 115 I HN 0.101 nan 8.210 nan 0.000 0.420 116 H N 0.835 119.792 119.070 -0.189 0.000 2.387 116 H HA -0.194 4.361 4.556 -0.001 0.000 0.299 116 H C 2.223 177.518 175.328 -0.056 0.000 1.099 116 H CA 1.428 57.450 56.048 -0.042 0.000 1.315 116 H CB -0.316 29.484 29.762 0.063 0.000 1.380 116 H HN 0.400 nan 8.280 nan 0.000 0.513 117 Q N -0.278 119.551 119.800 0.048 0.000 2.119 117 Q HA -0.063 4.276 4.340 -0.001 0.000 0.201 117 Q C 2.546 178.540 176.000 -0.010 0.000 0.972 117 Q CA 0.740 56.557 55.803 0.024 0.000 0.847 117 Q CB -0.031 28.713 28.738 0.010 0.000 0.903 117 Q HN 0.380 nan 8.270 nan 0.000 0.433 118 L N -0.398 120.755 121.223 -0.116 0.000 2.042 118 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 118 L C 2.099 179.016 176.870 0.077 0.000 1.076 118 L CA 1.444 56.226 54.840 -0.097 0.000 0.749 118 L CB -0.345 41.562 42.059 -0.254 0.000 0.893 118 L HN 0.308 nan 8.230 nan 0.000 0.432 119 F N -0.804 119.192 119.950 0.077 0.000 2.163 119 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 119 F C 2.697 178.518 175.800 0.035 0.000 1.094 119 F CA 0.115 58.150 58.000 0.058 0.000 1.290 119 F CB -0.105 38.941 39.000 0.076 0.000 1.017 119 F HN 0.038 nan 8.300 nan 0.000 0.483 120 E N 1.009 121.337 120.200 0.214 0.000 2.110 120 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 120 E C 2.137 178.791 176.600 0.089 0.000 0.988 120 E CA 0.763 57.234 56.400 0.118 0.000 0.804 120 E CB -0.337 29.411 29.700 0.080 0.000 0.745 120 E HN 0.315 nan 8.360 nan 0.000 0.458 121 K N 1.078 121.530 120.400 0.086 0.000 2.063 121 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 121 K C 1.669 178.309 176.600 0.066 0.000 1.048 121 K CA 1.130 57.456 56.287 0.064 0.000 0.928 121 K CB 0.071 32.603 32.500 0.053 0.000 0.713 121 K HN -0.004 nan 8.250 nan 0.000 0.442 122 E N 1.374 121.630 120.200 0.094 0.000 2.077 122 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 122 E C 0.946 177.574 176.600 0.047 0.000 0.989 122 E CA 0.853 57.296 56.400 0.071 0.000 0.800 122 E CB -0.087 29.668 29.700 0.093 0.000 0.746 122 E HN 0.259 nan 8.360 nan 0.000 0.452 123 K N 0.000 120.432 120.400 0.053 0.000 2.780 123 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 123 K CA 0.000 56.306 56.287 0.033 0.000 0.838 123 K CB 0.000 32.523 32.500 0.038 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543