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 2cg4_1_A DATA FIRST_RESID 4 DATA SEQUENCE YLIDNLDRGI LEALMGNART AYAELAKQFG VSPETIHVRV EKMKQAGIIT DATA SEQUENCE GARIDVSPKQ LGYDVGCFIG IILKSAKDYP SALAKLESLD EVTEAYYTTG DATA SEQUENCE HYSIFIKVMC RSIDALQHVL INKIQTIDEI QSTETLIVLQ NPIMRTIKP 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.892 175.900 -0.013 0.000 1.272 4 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 4 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 5 L N 4.982 125.935 121.223 -0.451 0.000 2.431 5 L HA 0.871 5.161 4.340 -0.083 0.000 0.260 5 L C -0.509 176.089 176.870 -0.454 0.000 1.098 5 L CA -0.789 53.851 54.840 -0.334 0.000 0.800 5 L CB 1.209 43.126 42.059 -0.237 0.000 1.210 5 L HN 0.715 nan 8.230 nan 0.000 0.465 6 I N 0.714 121.150 120.570 -0.224 0.000 2.534 6 I HA 0.287 4.407 4.170 -0.083 0.000 0.286 6 I C -0.951 175.100 176.117 -0.108 0.000 1.094 6 I CA -0.622 60.595 61.300 -0.137 0.000 1.055 6 I CB 1.730 39.705 38.000 -0.042 0.000 1.225 6 I HN 0.901 nan 8.210 nan 0.000 0.435 7 D N 4.554 124.889 120.400 -0.108 0.000 2.369 7 D HA 0.049 4.639 4.640 -0.083 0.000 0.241 7 D C 1.074 177.319 176.300 -0.092 0.000 1.271 7 D CA -0.214 53.729 54.000 -0.095 0.000 0.942 7 D CB 0.694 41.437 40.800 -0.096 0.000 1.129 7 D HN 0.373 nan 8.370 nan 0.000 0.476 8 N N -0.166 118.478 118.700 -0.092 0.000 2.494 8 N HA -0.061 4.629 4.740 -0.083 0.000 0.182 8 N C 1.482 176.875 175.510 -0.195 0.000 1.076 8 N CA 0.089 53.076 53.050 -0.106 0.000 0.908 8 N CB 0.022 38.468 38.487 -0.069 0.000 0.967 8 N HN 0.291 nan 8.380 nan 0.000 0.449 9 L N 1.474 122.568 121.223 -0.215 0.000 2.027 9 L HA -0.075 4.215 4.340 -0.083 0.000 0.206 9 L C 1.545 178.215 176.870 -0.333 0.000 1.074 9 L CA 1.770 56.400 54.840 -0.351 0.000 0.745 9 L CB -0.447 41.475 42.059 -0.227 0.000 0.898 9 L HN -0.087 nan 8.230 nan 0.000 0.433 10 D N -0.278 120.014 120.400 -0.179 0.000 2.104 10 D HA -0.187 4.403 4.640 -0.083 0.000 0.194 10 D C 2.332 178.567 176.300 -0.108 0.000 0.994 10 D CA 1.338 55.274 54.000 -0.108 0.000 0.830 10 D CB -0.075 40.708 40.800 -0.029 0.000 0.959 10 D HN 0.359 nan 8.370 nan 0.000 0.452 11 R N 0.136 120.570 120.500 -0.109 0.000 2.081 11 R HA -0.043 4.247 4.340 -0.083 0.000 0.235 11 R C 2.440 178.689 176.300 -0.086 0.000 1.131 11 R CA 1.238 57.295 56.100 -0.072 0.000 0.960 11 R CB -0.532 29.736 30.300 -0.053 0.000 0.856 11 R HN 0.161 nan 8.270 nan 0.000 0.436 12 G N 1.101 109.774 108.800 -0.212 0.000 2.418 12 G HA2 -0.231 3.679 3.960 -0.083 0.000 0.217 12 G HA3 -0.231 3.679 3.960 -0.083 0.000 0.217 12 G C 1.440 176.308 174.900 -0.053 0.000 1.158 12 G CA 0.612 45.579 45.100 -0.222 0.000 0.771 12 G HN 0.163 nan 8.290 nan 0.000 0.545 13 I N 0.231 120.685 120.570 -0.193 0.000 2.226 13 I HA -0.114 4.006 4.170 -0.083 0.000 0.245 13 I C 2.726 178.873 176.117 0.050 0.000 1.100 13 I CA 0.632 61.933 61.300 0.002 0.000 1.374 13 I CB -0.151 37.805 38.000 -0.074 0.000 1.057 13 I HN 0.130 nan 8.210 nan 0.000 0.413 14 L N 0.148 121.378 121.223 0.010 0.000 2.027 14 L HA -0.228 4.062 4.340 -0.083 0.000 0.206 14 L C 2.627 179.527 176.870 0.050 0.000 1.074 14 L CA 1.471 56.328 54.840 0.028 0.000 0.745 14 L CB -0.628 41.438 42.059 0.013 0.000 0.898 14 L HN 0.318 nan 8.230 nan 0.000 0.433 15 E N 0.263 120.497 120.200 0.056 0.000 2.049 15 E HA -0.300 4.000 4.350 -0.083 0.000 0.198 15 E C 2.163 178.816 176.600 0.088 0.000 1.007 15 E CA 1.530 57.972 56.400 0.071 0.000 0.809 15 E CB -0.013 29.735 29.700 0.081 0.000 0.749 15 E HN 0.468 nan 8.360 nan 0.000 0.450 16 A N 1.019 123.917 122.820 0.129 0.000 1.873 16 A HA -0.200 4.070 4.320 -0.083 0.000 0.218 16 A C 2.182 179.826 177.584 0.100 0.000 1.193 16 A CA 1.647 53.762 52.037 0.130 0.000 0.629 16 A CB -0.753 18.365 19.000 0.196 0.000 0.826 16 A HN 0.329 nan 8.150 nan 0.000 0.447 17 L N -1.515 119.769 121.223 0.102 0.000 2.554 17 L HA 0.105 4.395 4.340 -0.083 0.000 0.226 17 L C 2.451 179.358 176.870 0.062 0.000 1.137 17 L CA 0.193 55.087 54.840 0.090 0.000 0.863 17 L CB -0.206 41.917 42.059 0.107 0.000 0.985 17 L HN 0.422 nan 8.230 nan 0.000 0.451 18 M N -0.876 118.757 119.600 0.056 0.000 2.388 18 M HA 0.025 4.455 4.480 -0.083 0.000 0.265 18 M C 2.053 178.376 176.300 0.038 0.000 1.088 18 M CA 1.160 56.485 55.300 0.042 0.000 1.134 18 M CB -0.073 32.550 32.600 0.040 0.000 1.384 18 M HN 0.289 nan 8.290 nan 0.000 0.447 19 G N -0.061 108.765 108.800 0.043 0.000 2.539 19 G HA2 -0.068 3.842 3.960 -0.083 0.000 0.215 19 G HA3 -0.068 3.842 3.960 -0.083 0.000 0.215 19 G C 0.234 175.153 174.900 0.031 0.000 1.141 19 G CA 0.225 45.346 45.100 0.036 0.000 0.806 19 G HN 0.343 nan 8.290 nan 0.000 0.533 20 N N -1.013 117.709 118.700 0.037 0.000 2.616 20 N HA 0.353 5.043 4.740 -0.083 0.000 0.281 20 N C 0.669 176.200 175.510 0.035 0.000 1.145 20 N CA 0.072 53.139 53.050 0.030 0.000 0.919 20 N CB 1.388 39.889 38.487 0.024 0.000 1.509 20 N HN -0.035 nan 8.380 nan 0.000 0.537 21 A N 3.183 126.019 122.820 0.026 0.000 2.125 21 A HA -0.043 4.227 4.320 -0.083 0.000 0.219 21 A C 1.578 179.167 177.584 0.009 0.000 1.156 21 A CA 1.157 53.210 52.037 0.027 0.000 0.671 21 A CB -0.019 18.989 19.000 0.014 0.000 0.794 21 A HN 0.702 nan 8.150 nan 0.000 0.459 22 R N -0.130 120.369 120.500 -0.002 0.000 2.397 22 R HA 0.062 4.352 4.340 -0.083 0.000 0.241 22 R C -0.204 176.082 176.300 -0.023 0.000 0.914 22 R CA 0.441 56.523 56.100 -0.029 0.000 1.071 22 R CB 0.113 30.398 30.300 -0.025 0.000 1.116 22 R HN 0.516 nan 8.270 nan 0.000 0.524 23 T N 0.597 115.158 114.554 0.012 0.000 2.792 23 T HA 0.241 4.541 4.350 -0.083 0.000 0.286 23 T C 0.502 175.226 174.700 0.040 0.000 0.970 23 T CA -0.418 61.700 62.100 0.030 0.000 1.187 23 T CB 1.161 70.063 68.868 0.057 0.000 0.915 23 T HN 0.117 nan 8.240 nan 0.000 0.529 24 A N 3.473 126.304 122.820 0.017 0.000 2.440 24 A HA 0.320 4.590 4.320 -0.083 0.000 0.251 24 A C 0.999 178.665 177.584 0.137 0.000 1.089 24 A CA -0.692 51.344 52.037 -0.003 0.000 0.779 24 A CB -0.185 18.809 19.000 -0.010 0.000 1.022 24 A HN 0.989 nan 8.150 nan 0.000 0.492 25 Y N 1.702 122.032 120.300 0.050 0.000 2.298 25 Y HA -0.287 4.213 4.550 -0.084 0.000 0.287 25 Y C 2.459 178.397 175.900 0.063 0.000 1.164 25 Y CA 0.817 58.959 58.100 0.070 0.000 1.229 25 Y CB -0.036 38.478 38.460 0.090 0.000 0.977 25 Y HN 0.772 nan 8.280 nan 0.000 0.538 26 A N -0.331 122.608 122.820 0.197 0.000 2.119 26 A HA -0.127 4.143 4.320 -0.083 0.000 0.216 26 A C 2.044 179.671 177.584 0.071 0.000 1.152 26 A CA 0.942 53.049 52.037 0.116 0.000 0.708 26 A CB -0.314 18.734 19.000 0.079 0.000 0.805 26 A HN 0.430 nan 8.150 nan 0.000 0.460 27 E N -0.012 120.228 120.200 0.065 0.000 2.170 27 E HA -0.020 4.280 4.350 -0.083 0.000 0.191 27 E C 1.695 178.282 176.600 -0.022 0.000 0.981 27 E CA 0.464 56.873 56.400 0.015 0.000 0.830 27 E CB -0.039 29.666 29.700 0.009 0.000 0.775 27 E HN 0.655 nan 8.360 nan 0.000 0.470 28 L N 0.334 121.580 121.223 0.038 0.000 2.179 28 L HA -0.014 4.276 4.340 -0.083 0.000 0.208 28 L C 2.677 179.576 176.870 0.048 0.000 1.096 28 L CA 0.792 55.635 54.840 0.004 0.000 0.779 28 L CB -0.433 41.768 42.059 0.236 0.000 0.922 28 L HN 0.081 nan 8.230 nan 0.000 0.443 29 A N 0.706 123.589 122.820 0.104 0.000 1.865 29 A HA -0.297 3.973 4.320 -0.083 0.000 0.217 29 A C 2.328 179.936 177.584 0.041 0.000 1.191 29 A CA 2.263 54.360 52.037 0.100 0.000 0.623 29 A CB -0.513 18.541 19.000 0.090 0.000 0.826 29 A HN 0.240 nan 8.150 nan 0.000 0.444 30 K N -0.483 119.917 120.400 0.001 0.000 2.113 30 K HA -0.195 4.075 4.320 -0.083 0.000 0.208 30 K C 2.244 178.793 176.600 -0.084 0.000 1.047 30 K CA 2.020 58.290 56.287 -0.029 0.000 0.928 30 K CB -0.227 32.255 32.500 -0.031 0.000 0.716 30 K HN 0.624 nan 8.250 nan 0.000 0.446 31 Q N -1.390 118.291 119.800 -0.198 0.000 2.137 31 Q HA -0.025 4.265 4.340 -0.083 0.000 0.198 31 Q C 1.112 176.871 176.000 -0.400 0.000 0.960 31 Q CA 1.174 56.745 55.803 -0.386 0.000 0.847 31 Q CB 0.176 28.517 28.738 -0.663 0.000 0.915 31 Q HN 0.405 nan 8.270 nan 0.000 0.448 32 F N -0.967 118.992 119.950 0.015 0.000 2.695 32 F HA 0.286 4.763 4.527 -0.084 0.000 0.303 32 F C 1.124 176.929 175.800 0.009 0.000 1.091 32 F CA 0.180 58.186 58.000 0.010 0.000 1.300 32 F CB 0.857 39.861 39.000 0.007 0.000 1.071 32 F HN 0.104 nan 8.300 nan 0.000 0.578 33 G N 1.833 110.707 108.800 0.123 0.000 2.333 33 G HA2 -0.069 3.841 3.960 -0.083 0.000 0.296 33 G HA3 -0.069 3.841 3.960 -0.083 0.000 0.296 33 G C -0.422 174.533 174.900 0.092 0.000 1.059 33 G CA 0.235 45.385 45.100 0.084 0.000 1.050 33 G HN 0.645 nan 8.290 nan 0.000 0.508 34 V N -1.111 118.866 119.914 0.105 0.000 3.105 34 V HA 0.941 5.011 4.120 -0.083 0.000 0.311 34 V C 0.708 176.844 176.094 0.070 0.000 1.287 34 V CA -0.057 62.292 62.300 0.081 0.000 1.066 34 V CB 1.705 33.579 31.823 0.085 0.000 1.105 34 V HN 1.684 nan 8.190 nan 0.000 0.462 35 S N 0.329 116.062 115.700 0.056 0.000 2.586 35 S HA 0.460 4.880 4.470 -0.083 0.000 0.274 35 S C -1.813 172.825 174.600 0.065 0.000 1.281 35 S CA -0.504 57.727 58.200 0.052 0.000 1.035 35 S CB 1.161 64.384 63.200 0.037 0.000 0.962 35 S HN 0.591 nan 8.310 nan 0.000 0.512 36 P HA -0.109 nan 4.420 nan 0.000 0.221 36 P C 0.629 177.992 177.300 0.104 0.000 1.141 36 P CA 1.281 64.447 63.100 0.110 0.000 0.794 36 P CB 0.073 31.839 31.700 0.110 0.000 0.764 37 E N -1.904 118.335 120.200 0.066 0.000 2.216 37 E HA -0.061 4.239 4.350 -0.083 0.000 0.192 37 E C 1.980 178.612 176.600 0.052 0.000 0.973 37 E CA 1.272 57.703 56.400 0.051 0.000 0.851 37 E CB -0.829 28.881 29.700 0.017 0.000 0.804 37 E HN 0.329 nan 8.360 nan 0.000 0.477 38 T N -0.460 114.114 114.554 0.033 0.000 2.770 38 T HA -0.075 4.225 4.350 -0.083 0.000 0.263 38 T C 2.024 176.713 174.700 -0.018 0.000 1.039 38 T CA 0.684 62.794 62.100 0.016 0.000 1.142 38 T CB -0.435 68.441 68.868 0.014 0.000 0.868 38 T HN 0.011 nan 8.240 nan 0.000 0.435 39 I N 1.488 122.033 120.570 -0.041 0.000 2.145 39 I HA -0.303 3.817 4.170 -0.083 0.000 0.244 39 I C 2.714 178.623 176.117 -0.347 0.000 1.075 39 I CA 2.196 63.397 61.300 -0.165 0.000 1.332 39 I CB -0.492 37.426 38.000 -0.136 0.000 1.033 39 I HN 0.382 nan 8.210 nan 0.000 0.410 40 H N -0.215 118.652 119.070 -0.339 0.000 2.387 40 H HA -0.154 4.352 4.556 -0.083 0.000 0.299 40 H C 2.131 177.367 175.328 -0.152 0.000 1.099 40 H CA 1.930 57.812 56.048 -0.277 0.000 1.315 40 H CB 0.183 29.940 29.762 -0.008 0.000 1.380 40 H HN 0.096 nan 8.280 nan 0.000 0.513 41 V N 0.330 120.278 119.914 0.056 0.000 2.446 41 V HA -0.124 3.946 4.120 -0.083 0.000 0.244 41 V C 2.378 178.459 176.094 -0.021 0.000 1.039 41 V CA 1.092 63.425 62.300 0.056 0.000 1.045 41 V CB -0.163 31.699 31.823 0.065 0.000 0.681 41 V HN 0.364 nan 8.190 nan 0.000 0.459 42 R N 0.279 120.753 120.500 -0.044 0.000 2.112 42 R HA -0.159 4.131 4.340 -0.083 0.000 0.242 42 R C 2.228 178.478 176.300 -0.083 0.000 1.137 42 R CA 1.531 57.606 56.100 -0.042 0.000 0.944 42 R CB -1.536 28.726 30.300 -0.063 0.000 0.857 42 R HN 0.408 nan 8.270 nan 0.000 0.435 43 V N 1.688 121.507 119.914 -0.158 0.000 2.380 43 V HA -0.209 3.861 4.120 -0.083 0.000 0.251 43 V C 2.539 178.550 176.094 -0.138 0.000 1.063 43 V CA 1.839 64.042 62.300 -0.162 0.000 1.055 43 V CB -0.403 31.270 31.823 -0.250 0.000 0.657 43 V HN 0.305 nan 8.190 nan 0.000 0.455 44 E N -0.008 120.107 120.200 -0.141 0.000 2.152 44 E HA -0.155 4.145 4.350 -0.083 0.000 0.192 44 E C 2.282 178.811 176.600 -0.118 0.000 0.983 44 E CA 0.971 57.308 56.400 -0.106 0.000 0.818 44 E CB 0.010 29.681 29.700 -0.049 0.000 0.758 44 E HN 0.582 nan 8.360 nan 0.000 0.467 45 K N -0.102 120.215 120.400 -0.138 0.000 2.025 45 K HA -0.034 4.236 4.320 -0.083 0.000 0.207 45 K C 2.301 178.635 176.600 -0.443 0.000 1.049 45 K CA 1.421 57.550 56.287 -0.263 0.000 0.933 45 K CB -0.118 32.264 32.500 -0.196 0.000 0.714 45 K HN 0.108 nan 8.250 nan 0.000 0.438 46 M N 0.767 120.172 119.600 -0.325 0.000 2.202 46 M HA -0.205 4.225 4.480 -0.083 0.000 0.262 46 M C 1.872 178.065 176.300 -0.178 0.000 1.063 46 M CA 1.578 56.725 55.300 -0.254 0.000 1.097 46 M CB -0.256 32.286 32.600 -0.095 0.000 1.382 46 M HN 0.079 nan 8.290 nan 0.000 0.413 47 K N 0.251 120.565 120.400 -0.143 0.000 2.025 47 K HA -0.168 4.102 4.320 -0.083 0.000 0.207 47 K C 2.544 179.079 176.600 -0.107 0.000 1.049 47 K CA 1.820 58.048 56.287 -0.099 0.000 0.933 47 K CB -0.409 32.047 32.500 -0.073 0.000 0.714 47 K HN 0.457 nan 8.250 nan 0.000 0.438 48 Q N 0.813 120.532 119.800 -0.135 0.000 2.167 48 Q HA 0.013 4.303 4.340 -0.083 0.000 0.202 48 Q C 2.100 178.015 176.000 -0.143 0.000 0.970 48 Q CA 1.551 57.281 55.803 -0.120 0.000 0.855 48 Q CB -0.781 27.890 28.738 -0.112 0.000 0.911 48 Q HN 0.463 nan 8.270 nan 0.000 0.438 49 A N -0.478 122.197 122.820 -0.241 0.000 2.024 49 A HA 0.306 4.576 4.320 -0.083 0.000 0.220 49 A C 2.362 179.889 177.584 -0.094 0.000 1.164 49 A CA 1.864 53.774 52.037 -0.211 0.000 0.643 49 A CB -0.643 18.122 19.000 -0.392 0.000 0.806 49 A HN 1.844 nan 8.150 nan 0.000 0.451 50 G N -1.993 106.755 108.800 -0.086 0.000 2.157 50 G HA2 -0.267 3.643 3.960 -0.083 0.000 0.239 50 G HA3 -0.267 3.643 3.960 -0.083 0.000 0.239 50 G C 0.782 175.666 174.900 -0.027 0.000 0.982 50 G CA 0.480 45.554 45.100 -0.044 0.000 0.650 50 G HN 0.423 nan 8.290 nan 0.000 0.527 51 I N 0.571 121.119 120.570 -0.036 0.000 2.133 51 I HA 0.121 4.241 4.170 -0.083 0.000 0.238 51 I C 1.586 177.698 176.117 -0.008 0.000 1.074 51 I CA 1.026 62.321 61.300 -0.007 0.000 1.342 51 I CB -0.069 37.936 38.000 0.008 0.000 1.053 51 I HN 0.182 nan 8.210 nan 0.000 0.404 52 I N 1.434 121.990 120.570 -0.024 0.000 2.337 52 I HA -0.007 4.113 4.170 -0.083 0.000 0.291 52 I C 1.324 177.430 176.117 -0.018 0.000 1.046 52 I CA 0.050 61.341 61.300 -0.016 0.000 1.324 52 I CB 1.030 39.017 38.000 -0.022 0.000 1.409 52 I HN 0.279 nan 8.210 nan 0.000 0.494 53 T N 1.303 115.853 114.554 -0.008 0.000 3.044 53 T HA 0.406 4.706 4.350 -0.083 0.000 0.250 53 T C 0.658 175.353 174.700 -0.008 0.000 1.081 53 T CA 0.088 62.182 62.100 -0.009 0.000 1.040 53 T CB 0.555 69.421 68.868 -0.004 0.000 0.962 53 T HN 0.812 nan 8.240 nan 0.000 0.506 54 G N 0.006 108.804 108.800 -0.004 0.000 2.340 54 G HA2 0.514 4.424 3.960 -0.083 0.000 0.300 54 G HA3 0.514 4.424 3.960 -0.083 0.000 0.300 54 G C -1.761 173.141 174.900 0.003 0.000 1.488 54 G CA -0.530 44.568 45.100 -0.003 0.000 0.878 54 G HN 0.605 nan 8.290 nan 0.000 0.618 55 A N 0.445 123.267 122.820 0.003 0.000 2.303 55 A HA 0.969 5.239 4.320 -0.083 0.000 0.320 55 A C 0.215 177.799 177.584 0.001 0.000 1.192 55 A CA -0.469 51.571 52.037 0.005 0.000 0.821 55 A CB 0.957 19.960 19.000 0.005 0.000 1.188 55 A HN 0.839 nan 8.150 nan 0.000 0.492 56 R N 1.367 121.867 120.500 0.001 0.000 2.707 56 R HA 0.479 4.769 4.340 -0.083 0.000 0.272 56 R C -0.810 175.490 176.300 -0.000 0.000 1.011 56 R CA -0.844 55.255 56.100 -0.002 0.000 0.893 56 R CB 1.698 31.995 30.300 -0.004 0.000 1.233 56 R HN 0.836 nan 8.270 nan 0.000 0.464 57 I N -1.189 119.380 120.570 -0.002 0.000 2.588 57 I HA 0.216 4.336 4.170 -0.083 0.000 0.283 57 I C -0.500 175.615 176.117 -0.002 0.000 1.119 57 I CA -0.121 61.178 61.300 -0.001 0.000 1.419 57 I CB 0.523 38.522 38.000 -0.001 0.000 1.394 57 I HN 0.250 nan 8.210 nan 0.000 0.562 58 D N 5.796 126.196 120.400 -0.000 0.000 2.256 58 D HA 0.417 5.007 4.640 -0.083 0.000 0.250 58 D C -0.211 176.087 176.300 -0.003 0.000 1.093 58 D CA -0.108 53.891 54.000 -0.002 0.000 0.882 58 D CB 2.246 43.047 40.800 0.002 0.000 1.185 58 D HN 0.366 nan 8.370 nan 0.000 0.437 59 V N 0.913 120.821 119.914 -0.009 0.000 3.019 59 V HA 0.444 4.514 4.120 -0.083 0.000 0.317 59 V C -0.138 175.950 176.094 -0.010 0.000 1.094 59 V CA -0.617 61.678 62.300 -0.008 0.000 1.000 59 V CB 2.223 34.037 31.823 -0.014 0.000 1.060 59 V HN 0.560 nan 8.190 nan 0.000 0.443 60 S N 3.472 119.173 115.700 0.002 0.000 2.594 60 S HA 0.478 4.898 4.470 -0.083 0.000 0.322 60 S C -1.968 172.646 174.600 0.023 0.000 1.085 60 S CA -1.346 56.858 58.200 0.007 0.000 1.116 60 S CB 1.582 64.793 63.200 0.018 0.000 0.979 60 S HN 0.532 nan 8.310 nan 0.000 0.465 61 P HA -0.079 nan 4.420 nan 0.000 0.218 61 P C 1.351 178.767 177.300 0.192 0.000 1.149 61 P CA 0.722 63.827 63.100 0.008 0.000 0.817 61 P CB 0.167 31.758 31.700 -0.182 0.000 0.785 62 K N 0.276 120.740 120.400 0.107 0.000 2.026 62 K HA -0.202 4.067 4.320 -0.083 0.000 0.208 62 K C 1.962 178.613 176.600 0.084 0.000 1.048 62 K CA 1.508 57.856 56.287 0.100 0.000 0.929 62 K CB -0.288 32.246 32.500 0.057 0.000 0.713 62 K HN -0.038 nan 8.250 nan 0.000 0.439 63 Q N 0.393 120.233 119.800 0.067 0.000 2.488 63 Q HA 0.090 4.380 4.340 -0.083 0.000 0.211 63 Q C 1.313 177.348 176.000 0.059 0.000 0.967 63 Q CA 0.511 56.343 55.803 0.049 0.000 0.926 63 Q CB 0.238 28.997 28.738 0.035 0.000 0.992 63 Q HN 0.339 nan 8.270 nan 0.000 0.506 64 L N -1.775 119.515 121.223 0.110 0.000 2.607 64 L HA 0.261 4.551 4.340 -0.083 0.000 0.228 64 L C 0.839 177.740 176.870 0.052 0.000 1.123 64 L CA 0.319 55.236 54.840 0.128 0.000 0.890 64 L CB 0.279 42.485 42.059 0.245 0.000 1.103 64 L HN 0.330 nan 8.230 nan 0.000 0.468 65 G N -0.828 107.994 108.800 0.035 0.000 2.142 65 G HA2 -0.317 3.593 3.960 -0.083 0.000 0.225 65 G HA3 -0.317 3.593 3.960 -0.083 0.000 0.225 65 G C -0.217 174.577 174.900 -0.177 0.000 1.015 65 G CA -0.513 44.542 45.100 -0.075 0.000 0.716 65 G HN 0.272 nan 8.290 nan 0.000 0.508 66 Y N 1.467 121.757 120.300 -0.017 0.000 2.636 66 Y HA 0.321 4.820 4.550 -0.084 0.000 0.341 66 Y C 1.289 177.176 175.900 -0.021 0.000 1.169 66 Y CA -0.513 57.574 58.100 -0.022 0.000 1.498 66 Y CB 0.543 38.985 38.460 -0.029 0.000 1.362 66 Y HN 0.135 nan 8.280 nan 0.000 0.494 67 D N 1.157 121.588 120.400 0.052 0.000 2.305 67 D HA 0.013 4.603 4.640 -0.083 0.000 0.206 67 D C -0.004 176.317 176.300 0.035 0.000 0.974 67 D CA 0.769 54.789 54.000 0.034 0.000 0.871 67 D CB 0.689 41.491 40.800 0.003 0.000 0.947 67 D HN 0.159 nan 8.370 nan 0.000 0.516 68 V N 1.425 121.363 119.914 0.040 0.000 2.266 68 V HA 0.464 4.534 4.120 -0.083 0.000 0.271 68 V C 0.628 176.737 176.094 0.024 0.000 1.032 68 V CA -0.834 61.482 62.300 0.026 0.000 0.806 68 V CB 1.143 32.975 31.823 0.015 0.000 1.052 68 V HN -0.049 nan 8.190 nan 0.000 0.449 69 G N 2.550 111.349 108.800 -0.002 0.000 2.448 69 G HA2 0.607 4.517 3.960 -0.083 0.000 0.285 69 G HA3 0.607 4.517 3.960 -0.083 0.000 0.285 69 G C -0.268 174.569 174.900 -0.105 0.000 1.176 69 G CA -0.133 44.924 45.100 -0.072 0.000 0.852 69 G HN 1.014 nan 8.290 nan 0.000 0.530 70 C N -0.655 118.523 119.300 -0.204 0.000 3.288 70 C HA 0.804 5.213 4.460 -0.083 0.000 0.318 70 C C -0.978 173.766 174.990 -0.410 0.000 1.356 70 C CA -1.669 57.239 59.018 -0.184 0.000 1.359 70 C CB 0.496 28.193 27.740 -0.072 0.000 1.688 70 C HN 0.508 nan 8.230 nan 0.000 0.467 71 F N 1.273 121.138 119.950 -0.141 0.000 2.422 71 F HA 0.792 5.269 4.527 -0.082 0.000 0.333 71 F C 0.439 176.055 175.800 -0.306 0.000 1.095 71 F CA -0.746 57.040 58.000 -0.356 0.000 1.038 71 F CB 1.321 40.057 39.000 -0.439 0.000 1.156 71 F HN 0.439 nan 8.300 nan 0.000 0.483 72 I N 1.936 122.357 120.570 -0.248 0.000 2.436 72 I HA 0.439 4.559 4.170 -0.083 0.000 0.289 72 I C 0.148 176.113 176.117 -0.254 0.000 1.010 72 I CA -0.832 60.360 61.300 -0.179 0.000 1.098 72 I CB 1.847 39.774 38.000 -0.122 0.000 1.266 72 I HN 0.685 nan 8.210 nan 0.000 0.434 73 G N 6.483 115.042 108.800 -0.402 0.000 2.325 73 G HA2 0.637 4.547 3.960 -0.083 0.000 0.298 73 G HA3 0.637 4.547 3.960 -0.083 0.000 0.298 73 G C -0.746 173.990 174.900 -0.274 0.000 1.134 73 G CA -0.293 44.306 45.100 -0.836 0.000 0.876 73 G HN 0.428 nan 8.290 nan 0.000 0.452 74 I N 2.210 122.780 120.570 0.000 0.000 2.336 74 I HA 0.300 4.420 4.170 -0.083 0.000 0.292 74 I C -0.282 175.954 176.117 0.199 0.000 0.991 74 I CA -0.397 60.964 61.300 0.101 0.000 1.227 74 I CB 1.770 39.832 38.000 0.103 0.000 1.366 74 I HN 0.257 nan 8.210 nan 0.000 0.466 75 I N 7.292 127.973 120.570 0.184 0.000 2.339 75 I HA 0.349 4.469 4.170 -0.083 0.000 0.290 75 I C -0.210 175.979 176.117 0.121 0.000 0.994 75 I CA -0.086 61.316 61.300 0.170 0.000 1.191 75 I CB 0.768 38.867 38.000 0.164 0.000 1.343 75 I HN 0.316 nan 8.210 nan 0.000 0.458 76 L N 5.820 127.114 121.223 0.118 0.000 2.387 76 L HA 0.438 4.728 4.340 -0.083 0.000 0.266 76 L C 1.309 178.228 176.870 0.081 0.000 1.059 76 L CA -0.758 54.144 54.840 0.102 0.000 0.801 76 L CB 1.011 43.145 42.059 0.125 0.000 1.223 76 L HN 0.576 nan 8.230 nan 0.000 0.456 77 K N 0.088 120.529 120.400 0.068 0.000 2.217 77 K HA -0.019 4.251 4.320 -0.083 0.000 0.202 77 K C 0.279 176.911 176.600 0.053 0.000 1.051 77 K CA 0.707 57.026 56.287 0.054 0.000 0.952 77 K CB 0.191 32.717 32.500 0.044 0.000 0.736 77 K HN 0.658 nan 8.250 nan 0.000 0.453 78 S N -2.235 113.502 115.700 0.063 0.000 2.537 78 S HA 0.530 4.950 4.470 -0.083 0.000 0.270 78 S C 0.168 174.818 174.600 0.084 0.000 1.142 78 S CA -0.542 57.695 58.200 0.062 0.000 0.870 78 S CB 1.843 65.074 63.200 0.051 0.000 1.112 78 S HN 0.001 nan 8.310 nan 0.000 0.466 79 A N 2.280 125.151 122.820 0.084 0.000 1.968 79 A HA 0.051 4.321 4.320 -0.083 0.000 0.217 79 A C 1.868 179.538 177.584 0.144 0.000 1.169 79 A CA 1.333 53.438 52.037 0.112 0.000 0.638 79 A CB -0.855 18.199 19.000 0.091 0.000 0.812 79 A HN 1.030 nan 8.150 nan 0.000 0.446 80 K N -0.334 120.132 120.400 0.110 0.000 2.519 80 K HA -0.111 4.159 4.320 -0.083 0.000 0.196 80 K C 0.214 176.886 176.600 0.120 0.000 1.041 80 K CA 1.482 57.834 56.287 0.108 0.000 0.954 80 K CB -0.172 32.370 32.500 0.070 0.000 0.774 80 K HN 0.177 nan 8.250 nan 0.000 0.480 81 D N 0.042 120.521 120.400 0.131 0.000 2.355 81 D HA -0.073 4.517 4.640 -0.083 0.000 0.218 81 D C 1.177 177.564 176.300 0.145 0.000 1.004 81 D CA 0.213 54.280 54.000 0.111 0.000 0.880 81 D CB -0.079 40.778 40.800 0.095 0.000 0.911 81 D HN 0.286 nan 8.370 nan 0.000 0.528 82 Y N 2.289 122.637 120.300 0.081 0.000 2.081 82 Y HA -0.169 4.332 4.550 -0.082 0.000 0.280 82 Y C -0.987 174.952 175.900 0.065 0.000 1.163 82 Y CA 1.640 59.801 58.100 0.103 0.000 1.135 82 Y CB -1.417 37.141 38.460 0.162 0.000 0.970 82 Y HN 0.013 nan 8.280 nan 0.000 0.498 83 P HA -0.178 nan 4.420 nan 0.000 0.216 83 P C 1.840 179.005 177.300 -0.225 0.000 1.150 83 P CA 2.811 65.702 63.100 -0.349 0.000 0.843 83 P CB -0.243 31.375 31.700 -0.138 0.000 0.787 84 S N -0.836 114.799 115.700 -0.109 0.000 2.388 84 S HA 0.065 4.485 4.470 -0.083 0.000 0.223 84 S C 2.149 176.714 174.600 -0.059 0.000 1.034 84 S CA 0.687 58.846 58.200 -0.069 0.000 0.963 84 S CB -1.459 61.724 63.200 -0.028 0.000 0.827 84 S HN 0.100 nan 8.310 nan 0.000 0.481 85 A N 2.598 125.398 122.820 -0.032 0.000 1.884 85 A HA -0.132 4.137 4.320 -0.083 0.000 0.219 85 A C 2.251 179.810 177.584 -0.042 0.000 1.197 85 A CA 1.999 54.032 52.037 -0.006 0.000 0.637 85 A CB -1.226 17.812 19.000 0.064 0.000 0.827 85 A HN 0.505 nan 8.150 nan 0.000 0.450 86 L N -0.426 120.719 121.223 -0.129 0.000 2.042 86 L HA -0.144 4.146 4.340 -0.083 0.000 0.210 86 L C 2.737 179.539 176.870 -0.113 0.000 1.076 86 L CA 2.424 57.171 54.840 -0.155 0.000 0.749 86 L CB -0.693 41.133 42.059 -0.389 0.000 0.893 86 L HN 0.389 nan 8.230 nan 0.000 0.432 87 A N -0.616 122.132 122.820 -0.120 0.000 1.933 87 A HA -0.208 4.062 4.320 -0.083 0.000 0.218 87 A C 2.235 179.787 177.584 -0.053 0.000 1.175 87 A CA 1.880 53.868 52.037 -0.082 0.000 0.628 87 A CB -0.502 18.452 19.000 -0.077 0.000 0.814 87 A HN 0.514 nan 8.150 nan 0.000 0.444 88 K N -0.306 120.068 120.400 -0.044 0.000 2.097 88 K HA 0.002 4.272 4.320 -0.083 0.000 0.205 88 K C 1.885 178.470 176.600 -0.026 0.000 1.050 88 K CA 1.061 57.331 56.287 -0.029 0.000 0.938 88 K CB -0.474 32.014 32.500 -0.020 0.000 0.718 88 K HN 0.495 nan 8.250 nan 0.000 0.442 89 L N 1.319 122.527 121.223 -0.026 0.000 2.093 89 L HA -0.186 4.104 4.340 -0.083 0.000 0.208 89 L C 2.620 179.474 176.870 -0.028 0.000 1.085 89 L CA 1.355 56.183 54.840 -0.021 0.000 0.755 89 L CB -0.423 41.630 42.059 -0.009 0.000 0.904 89 L HN 0.233 nan 8.230 nan 0.000 0.435 90 E N -0.048 120.130 120.200 -0.035 0.000 2.204 90 E HA -0.158 4.142 4.350 -0.083 0.000 0.194 90 E C 1.821 178.402 176.600 -0.032 0.000 0.989 90 E CA 1.446 57.824 56.400 -0.038 0.000 0.824 90 E CB -0.228 29.444 29.700 -0.046 0.000 0.756 90 E HN 0.257 nan 8.360 nan 0.000 0.477 91 S N 0.177 115.861 115.700 -0.028 0.000 2.537 91 S HA 0.025 4.445 4.470 -0.083 0.000 0.240 91 S C 0.477 175.067 174.600 -0.016 0.000 0.981 91 S CA 0.412 58.599 58.200 -0.021 0.000 0.948 91 S CB -0.371 62.818 63.200 -0.018 0.000 0.759 91 S HN 0.242 nan 8.310 nan 0.000 0.531 92 L N 1.852 123.063 121.223 -0.019 0.000 2.275 92 L HA 0.342 4.632 4.340 -0.083 0.000 0.288 92 L C 0.463 177.324 176.870 -0.016 0.000 1.046 92 L CA -0.616 54.216 54.840 -0.013 0.000 0.805 92 L CB 1.004 43.054 42.059 -0.015 0.000 1.193 92 L HN -0.088 nan 8.230 nan 0.000 0.426 93 D N 0.941 121.337 120.400 -0.006 0.000 2.277 93 D HA -0.117 4.473 4.640 -0.083 0.000 0.208 93 D C 1.610 177.902 176.300 -0.012 0.000 0.962 93 D CA 0.808 54.803 54.000 -0.008 0.000 0.865 93 D CB 0.392 41.196 40.800 0.007 0.000 0.939 93 D HN 0.570 nan 8.370 nan 0.000 0.510 94 E N 0.528 120.727 120.200 -0.002 0.000 2.285 94 E HA -0.032 4.268 4.350 -0.083 0.000 0.194 94 E C 0.689 177.262 176.600 -0.045 0.000 0.997 94 E CA 0.181 56.580 56.400 -0.002 0.000 0.845 94 E CB 0.025 29.738 29.700 0.023 0.000 0.782 94 E HN 0.042 nan 8.360 nan 0.000 0.491 95 V N 3.733 123.618 119.914 -0.049 0.000 2.387 95 V HA 0.011 4.080 4.120 -0.083 0.000 0.260 95 V C 1.484 177.530 176.094 -0.080 0.000 1.054 95 V CA 0.714 62.972 62.300 -0.070 0.000 0.967 95 V CB 0.466 32.256 31.823 -0.055 0.000 1.036 95 V HN 0.328 nan 8.190 nan 0.000 0.481 96 T N 1.040 115.532 114.554 -0.103 0.000 3.057 96 T HA 0.268 4.568 4.350 -0.083 0.000 0.254 96 T C 0.408 175.050 174.700 -0.097 0.000 1.094 96 T CA 0.114 62.152 62.100 -0.103 0.000 1.088 96 T CB 0.311 69.104 68.868 -0.125 0.000 0.934 96 T HN 0.660 nan 8.240 nan 0.000 0.497 97 E N -0.198 119.939 120.200 -0.105 0.000 2.412 97 E HA 0.696 4.996 4.350 -0.083 0.000 0.279 97 E C -1.690 174.813 176.600 -0.162 0.000 0.984 97 E CA -1.259 55.053 56.400 -0.146 0.000 0.788 97 E CB 2.406 32.086 29.700 -0.032 0.000 1.277 97 E HN 0.288 nan 8.360 nan 0.000 0.455 98 A N 1.370 123.985 122.820 -0.341 0.000 2.589 98 A HA 0.716 4.986 4.320 -0.083 0.000 0.296 98 A C -2.149 175.257 177.584 -0.297 0.000 1.062 98 A CA -0.567 51.382 52.037 -0.147 0.000 0.686 98 A CB 0.982 19.972 19.000 -0.017 0.000 1.282 98 A HN 0.521 nan 8.150 nan 0.000 0.404 99 Y N -0.641 119.797 120.300 0.230 0.000 2.534 99 Y HA 0.525 5.025 4.550 -0.082 0.000 0.345 99 Y C -0.902 175.161 175.900 0.272 0.000 1.031 99 Y CA -0.542 57.711 58.100 0.253 0.000 1.022 99 Y CB 2.149 40.772 38.460 0.272 0.000 1.292 99 Y HN 0.725 nan 8.280 nan 0.000 0.459 100 Y N 3.469 123.915 120.300 0.243 0.000 2.434 100 Y HA 0.510 5.014 4.550 -0.076 0.000 0.341 100 Y C 0.044 175.981 175.900 0.061 0.000 0.965 100 Y CA -0.602 57.520 58.100 0.037 0.000 1.205 100 Y CB 0.489 38.858 38.460 -0.151 0.000 1.121 100 Y HN 0.689 nan 8.280 nan 0.000 0.507 101 T N 0.887 115.303 114.554 -0.231 0.000 2.905 101 T HA 0.598 4.898 4.350 -0.083 0.000 0.283 101 T C 0.243 174.763 174.700 -0.299 0.000 1.031 101 T CA -0.503 61.497 62.100 -0.166 0.000 1.002 101 T CB 1.216 70.020 68.868 -0.106 0.000 1.200 101 T HN 0.589 nan 8.240 nan 0.000 0.560 102 T N -1.942 112.486 114.554 -0.209 0.000 2.816 102 T HA 0.653 4.953 4.350 -0.083 0.000 0.282 102 T C 1.004 175.556 174.700 -0.246 0.000 0.993 102 T CA 0.204 62.178 62.100 -0.209 0.000 0.994 102 T CB 0.246 69.022 68.868 -0.154 0.000 1.025 102 T HN 2.092 nan 8.240 nan 0.000 0.529 103 G N 0.885 109.523 108.800 -0.270 0.000 2.512 103 G HA2 -0.163 3.747 3.960 -0.083 0.000 0.210 103 G HA3 -0.163 3.747 3.960 -0.083 0.000 0.210 103 G C 0.148 174.801 174.900 -0.412 0.000 1.295 103 G CA 0.320 45.198 45.100 -0.369 0.000 0.934 103 G HN 0.968 nan 8.290 nan 0.000 0.554 104 H N -0.556 118.281 119.070 -0.390 0.000 2.428 104 H HA 0.228 4.762 4.556 -0.036 0.000 0.296 104 H C 1.000 176.131 175.328 -0.328 0.000 1.062 104 H CA 1.697 57.487 56.048 -0.429 0.000 1.350 104 H CB -0.009 29.372 29.762 -0.635 0.000 1.403 104 H HN 0.418 nan 8.280 nan 0.000 0.533 105 Y N -0.107 120.207 120.300 0.024 0.000 2.320 105 Y HA 0.118 4.631 4.550 -0.061 0.000 0.324 105 Y C 1.548 177.423 175.900 -0.041 0.000 1.190 105 Y CA -0.765 57.356 58.100 0.035 0.000 1.215 105 Y CB 1.496 40.015 38.460 0.098 0.000 1.221 105 Y HN 0.021 nan 8.280 nan 0.000 0.486 106 S N 1.746 117.547 115.700 0.169 0.000 2.357 106 S HA 0.038 4.458 4.470 -0.083 0.000 0.221 106 S C 0.368 175.003 174.600 0.058 0.000 1.031 106 S CA 0.820 59.054 58.200 0.057 0.000 0.982 106 S CB -0.035 63.248 63.200 0.138 0.000 0.853 106 S HN 0.446 nan 8.310 nan 0.000 0.458 107 I N 0.209 120.901 120.570 0.205 0.000 2.608 107 I HA 0.491 4.611 4.170 -0.083 0.000 0.295 107 I C -1.455 174.847 176.117 0.309 0.000 1.049 107 I CA -0.787 60.673 61.300 0.267 0.000 1.063 107 I CB 2.008 40.195 38.000 0.312 0.000 1.248 107 I HN 0.039 nan 8.210 nan 0.000 0.424 108 F N 7.233 127.282 119.950 0.165 0.000 2.477 108 F HA 0.691 5.169 4.527 -0.080 0.000 0.335 108 F C -0.509 175.460 175.800 0.282 0.000 1.130 108 F CA -0.977 57.112 58.000 0.149 0.000 0.948 108 F CB 1.172 40.261 39.000 0.147 0.000 1.154 108 F HN 0.305 nan 8.300 nan 0.000 0.439 109 I N 2.530 122.987 120.570 -0.187 0.000 2.785 109 I HA 0.569 4.689 4.170 -0.083 0.000 0.302 109 I C -1.517 174.458 176.117 -0.237 0.000 1.069 109 I CA -1.040 60.202 61.300 -0.097 0.000 1.045 109 I CB 2.326 40.289 38.000 -0.061 0.000 1.236 109 I HN 0.468 nan 8.210 nan 0.000 0.429 110 K N 3.905 124.192 120.400 -0.188 0.000 2.185 110 K HA 0.606 4.876 4.320 -0.083 0.000 0.269 110 K C -1.079 175.364 176.600 -0.261 0.000 0.987 110 K CA -0.651 55.398 56.287 -0.397 0.000 0.865 110 K CB 2.044 34.280 32.500 -0.441 0.000 1.090 110 K HN 0.632 nan 8.250 nan 0.000 0.450 111 V N 3.426 123.185 119.914 -0.257 0.000 2.604 111 V HA 0.565 4.635 4.120 -0.083 0.000 0.305 111 V C -0.954 175.055 176.094 -0.142 0.000 1.043 111 V CA -0.869 61.336 62.300 -0.158 0.000 0.888 111 V CB 1.814 33.579 31.823 -0.097 0.000 0.995 111 V HN 0.685 nan 8.190 nan 0.000 0.429 112 M N 5.392 124.937 119.600 -0.091 0.000 2.114 112 M HA 0.541 4.971 4.480 -0.083 0.000 0.332 112 M C -0.761 175.634 176.300 0.159 0.000 1.014 112 M CA 0.052 55.330 55.300 -0.036 0.000 0.956 112 M CB 0.730 33.216 32.600 -0.190 0.000 1.551 112 M HN 0.876 nan 8.290 nan 0.000 0.427 113 C N 1.836 121.258 119.300 0.203 0.000 2.779 113 C HA 0.517 4.927 4.460 -0.083 0.000 0.314 113 C C 1.842 176.885 174.990 0.087 0.000 1.231 113 C CA -0.620 58.498 59.018 0.166 0.000 1.652 113 C CB 2.697 30.472 27.740 0.059 0.000 2.198 113 C HN 0.912 nan 8.230 nan 0.000 0.483 114 R N 0.649 121.088 120.500 -0.101 0.000 2.100 114 R HA 0.070 4.360 4.340 -0.083 0.000 0.220 114 R C 0.605 176.846 176.300 -0.098 0.000 1.091 114 R CA 1.125 57.093 56.100 -0.220 0.000 0.986 114 R CB 0.110 30.224 30.300 -0.310 0.000 0.888 114 R HN 0.874 nan 8.270 nan 0.000 0.444 115 S N -1.228 114.438 115.700 -0.057 0.000 2.638 115 S HA 0.177 4.597 4.470 -0.083 0.000 0.274 115 S C 0.711 175.304 174.600 -0.011 0.000 1.157 115 S CA -0.926 57.254 58.200 -0.033 0.000 0.826 115 S CB 1.227 64.403 63.200 -0.040 0.000 1.139 115 S HN 0.213 nan 8.310 nan 0.000 0.474 116 I N -1.162 119.406 120.570 -0.004 0.000 2.614 116 I HA 0.051 4.171 4.170 -0.083 0.000 0.258 116 I C 1.588 177.711 176.117 0.010 0.000 1.189 116 I CA 1.743 63.046 61.300 0.005 0.000 1.462 116 I CB -0.353 37.652 38.000 0.007 0.000 1.092 116 I HN 0.758 nan 8.210 nan 0.000 0.442 117 D N 1.453 121.855 120.400 0.003 0.000 2.097 117 D HA -0.131 4.459 4.640 -0.083 0.000 0.197 117 D C 2.290 178.606 176.300 0.027 0.000 0.984 117 D CA 1.744 55.750 54.000 0.010 0.000 0.826 117 D CB -0.004 40.792 40.800 -0.007 0.000 0.973 117 D HN 0.464 nan 8.370 nan 0.000 0.460 118 A N 0.304 123.130 122.820 0.010 0.000 1.873 118 A HA -0.176 4.094 4.320 -0.083 0.000 0.218 118 A C 2.223 179.846 177.584 0.065 0.000 1.193 118 A CA 1.716 53.771 52.037 0.029 0.000 0.629 118 A CB -1.187 17.808 19.000 -0.008 0.000 0.826 118 A HN 0.405 nan 8.150 nan 0.000 0.447 119 L N -0.268 120.977 121.223 0.037 0.000 2.042 119 L HA -0.242 4.048 4.340 -0.083 0.000 0.210 119 L C 2.572 179.462 176.870 0.033 0.000 1.076 119 L CA 2.722 57.580 54.840 0.030 0.000 0.749 119 L CB -0.575 41.493 42.059 0.014 0.000 0.893 119 L HN 0.613 nan 8.230 nan 0.000 0.432 120 Q N -1.034 118.790 119.800 0.041 0.000 2.084 120 Q HA -0.314 3.976 4.340 -0.083 0.000 0.202 120 Q C 2.240 178.270 176.000 0.049 0.000 0.978 120 Q CA 2.260 58.085 55.803 0.037 0.000 0.844 120 Q CB -0.360 28.401 28.738 0.038 0.000 0.898 120 Q HN 0.801 nan 8.270 nan 0.000 0.426 121 H N -0.034 119.032 119.070 -0.007 0.000 2.357 121 H HA -0.060 4.446 4.556 -0.083 0.000 0.301 121 H C 2.030 177.355 175.328 -0.006 0.000 1.082 121 H CA 2.053 58.097 56.048 -0.006 0.000 1.342 121 H CB -0.073 29.683 29.762 -0.009 0.000 1.389 121 H HN 0.062 nan 8.280 nan 0.000 0.511 122 V N 0.838 120.753 119.914 0.003 0.000 2.237 122 V HA -0.275 3.795 4.120 -0.083 0.000 0.245 122 V C 2.747 178.793 176.094 -0.079 0.000 1.046 122 V CA 1.936 64.207 62.300 -0.048 0.000 1.007 122 V CB -0.889 30.945 31.823 0.018 0.000 0.638 122 V HN 0.418 nan 8.190 nan 0.000 0.445 123 L N -0.644 120.552 121.223 -0.045 0.000 1.991 123 L HA -0.289 4.001 4.340 -0.083 0.000 0.221 123 L C 2.376 179.210 176.870 -0.060 0.000 1.079 123 L CA 2.185 57.000 54.840 -0.041 0.000 0.778 123 L CB -0.427 41.619 42.059 -0.021 0.000 0.893 123 L HN 0.304 nan 8.230 nan 0.000 0.437 124 I N -0.824 119.699 120.570 -0.078 0.000 2.286 124 I HA -0.235 3.885 4.170 -0.083 0.000 0.245 124 I C 1.879 177.926 176.117 -0.116 0.000 1.104 124 I CA 1.128 62.381 61.300 -0.078 0.000 1.397 124 I CB -0.290 37.673 38.000 -0.061 0.000 1.072 124 I HN 0.373 nan 8.210 nan 0.000 0.417 125 N N 0.295 118.865 118.700 -0.216 0.000 2.368 125 N HA 0.031 4.721 4.740 -0.083 0.000 0.178 125 N C 1.512 176.915 175.510 -0.177 0.000 1.076 125 N CA 0.609 53.511 53.050 -0.248 0.000 0.889 125 N CB 0.524 38.714 38.487 -0.496 0.000 1.040 125 N HN 0.372 nan 8.380 nan 0.000 0.463 126 K N -0.051 120.256 120.400 -0.156 0.000 2.344 126 K HA 0.337 4.607 4.320 -0.083 0.000 0.200 126 K C 1.712 178.280 176.600 -0.053 0.000 1.132 126 K CA 0.130 56.365 56.287 -0.086 0.000 0.935 126 K CB 0.803 33.264 32.500 -0.065 0.000 1.089 126 K HN -0.067 nan 8.250 nan 0.000 0.496 127 I N 0.870 121.409 120.570 -0.052 0.000 2.429 127 I HA -0.112 4.008 4.170 -0.083 0.000 0.247 127 I C 2.285 178.389 176.117 -0.022 0.000 1.099 127 I CA 0.991 62.273 61.300 -0.030 0.000 1.422 127 I CB 0.166 38.149 38.000 -0.028 0.000 1.112 127 I HN 0.103 nan 8.210 nan 0.000 0.430 128 Q N 0.305 120.088 119.800 -0.028 0.000 2.378 128 Q HA -0.114 4.176 4.340 -0.083 0.000 0.205 128 Q C 1.948 177.939 176.000 -0.015 0.000 0.954 128 Q CA 1.527 57.321 55.803 -0.016 0.000 0.901 128 Q CB 0.128 28.854 28.738 -0.020 0.000 0.981 128 Q HN 0.581 nan 8.270 nan 0.000 0.483 129 T N -2.109 112.429 114.554 -0.026 0.000 3.055 129 T HA 0.084 4.384 4.350 -0.083 0.000 0.265 129 T C 0.768 175.461 174.700 -0.012 0.000 1.111 129 T CA -0.089 61.998 62.100 -0.022 0.000 1.118 129 T CB -0.110 68.739 68.868 -0.033 0.000 0.909 129 T HN 0.097 nan 8.240 nan 0.000 0.501 130 I N 3.317 123.882 120.570 -0.009 0.000 2.664 130 I HA 0.008 4.128 4.170 -0.083 0.000 0.284 130 I C 1.544 177.666 176.117 0.008 0.000 1.154 130 I CA 0.193 61.492 61.300 -0.001 0.000 1.402 130 I CB 0.625 38.626 38.000 0.002 0.000 1.395 130 I HN 0.238 nan 8.210 nan 0.000 0.545 131 D N 4.116 124.521 120.400 0.008 0.000 2.224 131 D HA -0.175 4.415 4.640 -0.083 0.000 0.205 131 D C 1.532 177.844 176.300 0.020 0.000 0.965 131 D CA 1.150 55.157 54.000 0.011 0.000 0.852 131 D CB 0.357 41.162 40.800 0.008 0.000 0.947 131 D HN 0.551 nan 8.370 nan 0.000 0.494 132 E N -0.316 119.900 120.200 0.026 0.000 2.472 132 E HA 0.085 4.385 4.350 -0.083 0.000 0.200 132 E C 0.042 176.672 176.600 0.050 0.000 1.046 132 E CA 0.300 56.723 56.400 0.039 0.000 0.871 132 E CB 0.078 29.805 29.700 0.046 0.000 0.806 132 E HN 0.472 nan 8.360 nan 0.000 0.533 133 I N 1.371 121.966 120.570 0.043 0.000 2.331 133 I HA 0.007 4.127 4.170 -0.083 0.000 0.292 133 I C 1.379 177.523 176.117 0.045 0.000 0.998 133 I CA -0.094 61.236 61.300 0.050 0.000 1.267 133 I CB 1.481 39.506 38.000 0.042 0.000 1.386 133 I HN 0.047 nan 8.210 nan 0.000 0.476 134 Q N 5.450 125.283 119.800 0.054 0.000 2.200 134 Q HA 0.082 4.372 4.340 -0.083 0.000 0.197 134 Q C 0.074 176.103 176.000 0.048 0.000 0.953 134 Q CA 0.466 56.298 55.803 0.048 0.000 0.851 134 Q CB 0.487 29.256 28.738 0.051 0.000 0.938 134 Q HN 0.704 nan 8.270 nan 0.000 0.488 135 S N -0.360 115.377 115.700 0.062 0.000 2.579 135 S HA 0.608 5.028 4.470 -0.083 0.000 0.272 135 S C -0.532 174.110 174.600 0.071 0.000 1.141 135 S CA -0.389 57.848 58.200 0.062 0.000 0.843 135 S CB 1.655 64.896 63.200 0.068 0.000 1.122 135 S HN 0.356 nan 8.310 nan 0.000 0.468 136 T N -1.160 113.426 114.554 0.053 0.000 2.932 136 T HA 0.760 5.060 4.350 -0.083 0.000 0.289 136 T C -0.968 173.762 174.700 0.051 0.000 1.039 136 T CA -0.771 61.353 62.100 0.040 0.000 1.024 136 T CB 1.570 70.444 68.868 0.011 0.000 1.090 136 T HN 0.722 nan 8.240 nan 0.000 0.496 137 E N 1.126 121.342 120.200 0.028 0.000 2.283 137 E HA 0.411 4.711 4.350 -0.083 0.000 0.258 137 E C -0.871 175.733 176.600 0.007 0.000 0.893 137 E CA -0.711 55.722 56.400 0.055 0.000 0.798 137 E CB 1.800 31.603 29.700 0.172 0.000 1.242 137 E HN 0.837 nan 8.360 nan 0.000 0.414 138 T N 1.416 115.985 114.554 0.025 0.000 2.794 138 T HA 0.493 4.793 4.350 -0.083 0.000 0.280 138 T C -0.575 174.165 174.700 0.066 0.000 0.987 138 T CA -0.746 61.367 62.100 0.022 0.000 0.993 138 T CB 0.423 69.290 68.868 -0.001 0.000 0.939 138 T HN 0.112 nan 8.240 nan 0.000 0.449 139 L N 5.617 126.907 121.223 0.111 0.000 2.272 139 L HA 0.462 4.752 4.340 -0.083 0.000 0.284 139 L C 0.351 177.304 176.870 0.139 0.000 1.045 139 L CA -0.411 54.519 54.840 0.150 0.000 0.842 139 L CB 0.610 42.808 42.059 0.232 0.000 1.224 139 L HN 0.683 nan 8.230 nan 0.000 0.430 140 I N 3.235 123.859 120.570 0.089 0.000 2.496 140 I HA 0.096 4.216 4.170 -0.083 0.000 0.285 140 I C 0.132 176.298 176.117 0.082 0.000 1.080 140 I CA -0.410 60.928 61.300 0.064 0.000 1.404 140 I CB 1.194 39.219 38.000 0.042 0.000 1.403 140 I HN 0.160 nan 8.210 nan 0.000 0.539 141 V N 8.045 128.002 119.914 0.072 0.000 2.508 141 V HA 0.057 4.127 4.120 -0.083 0.000 0.281 141 V C 1.010 177.138 176.094 0.056 0.000 1.041 141 V CA 0.032 62.381 62.300 0.082 0.000 1.016 141 V CB 1.254 33.119 31.823 0.071 0.000 0.984 141 V HN 0.657 nan 8.190 nan 0.000 0.478 142 L N 3.067 124.325 121.223 0.058 0.000 2.575 142 L HA 0.359 4.649 4.340 -0.083 0.000 0.228 142 L C 0.768 177.662 176.870 0.041 0.000 1.075 142 L CA 0.524 55.390 54.840 0.043 0.000 0.867 142 L CB 0.396 42.479 42.059 0.040 0.000 1.097 142 L HN 0.672 nan 8.230 nan 0.000 0.485 143 Q N 0.098 119.927 119.800 0.049 0.000 2.320 143 Q HA 0.223 4.513 4.340 -0.083 0.000 0.272 143 Q C -1.425 174.609 176.000 0.056 0.000 1.023 143 Q CA -0.359 55.471 55.803 0.045 0.000 0.855 143 Q CB 2.182 30.943 28.738 0.039 0.000 1.367 143 Q HN -0.044 nan 8.270 nan 0.000 0.406 144 N N 3.701 122.431 118.700 0.051 0.000 2.765 144 N HA 0.287 4.977 4.740 -0.083 0.000 0.277 144 N C -1.880 173.659 175.510 0.048 0.000 1.750 144 N CA -1.481 51.604 53.050 0.060 0.000 0.827 144 N CB 0.990 39.511 38.487 0.058 0.000 1.200 144 N HN 0.455 nan 8.380 nan 0.000 0.494 145 P HA 0.041 nan 4.420 nan 0.000 0.217 145 P C -0.078 177.242 177.300 0.034 0.000 1.151 145 P CA 0.840 63.960 63.100 0.035 0.000 0.828 145 P CB 0.807 32.526 31.700 0.031 0.000 0.788 146 I N 0.813 121.406 120.570 0.039 0.000 2.330 146 I HA 0.287 4.407 4.170 -0.083 0.000 0.289 146 I C 0.231 176.375 176.117 0.045 0.000 1.001 146 I CA -0.282 61.041 61.300 0.037 0.000 1.193 146 I CB 1.054 39.074 38.000 0.034 0.000 1.345 146 I HN -0.172 nan 8.210 nan 0.000 0.461 147 M N 7.837 127.461 119.600 0.041 0.000 2.124 147 M HA 0.471 4.901 4.480 -0.083 0.000 0.280 147 M C -0.503 175.819 176.300 0.037 0.000 0.954 147 M CA -0.385 54.942 55.300 0.044 0.000 0.958 147 M CB 2.212 34.838 32.600 0.042 0.000 1.611 147 M HN 0.742 nan 8.290 nan 0.000 0.449 148 R N 0.573 121.097 120.500 0.040 0.000 3.519 148 R HA 0.745 5.035 4.340 -0.083 0.000 0.258 148 R C -1.047 175.276 176.300 0.039 0.000 1.147 148 R CA -0.761 55.360 56.100 0.035 0.000 0.950 148 R CB 1.430 31.748 30.300 0.031 0.000 1.538 148 R HN 0.360 nan 8.270 nan 0.000 0.427 149 T N 0.916 115.491 114.554 0.036 0.000 2.906 149 T HA 0.486 4.786 4.350 -0.083 0.000 0.295 149 T C -0.263 174.457 174.700 0.034 0.000 1.061 149 T CA -0.966 61.156 62.100 0.037 0.000 1.000 149 T CB 1.046 69.934 68.868 0.033 0.000 1.103 149 T HN 0.487 nan 8.240 nan 0.000 0.486 150 I N 0.086 120.678 120.570 0.036 0.000 2.880 150 I HA 0.484 4.604 4.170 -0.083 0.000 0.296 150 I C 0.293 176.427 176.117 0.028 0.000 1.220 150 I CA -0.334 60.985 61.300 0.031 0.000 1.435 150 I CB 0.024 38.044 38.000 0.033 0.000 1.339 150 I HN 0.579 nan 8.210 nan 0.000 0.583 151 K N 7.248 127.663 120.400 0.025 0.000 2.356 151 K HA 0.468 4.738 4.320 -0.083 0.000 0.243 151 K C -1.740 174.872 176.600 0.021 0.000 1.072 151 K CA -1.403 54.899 56.287 0.024 0.000 1.014 151 K CB -0.896 31.618 32.500 0.023 0.000 1.523 151 K HN 0.801 nan 8.250 nan 0.000 0.455 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 63.110 63.100 0.016 0.000 0.800 152 P CB 0.000 31.710 31.700 0.017 0.000 0.726