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 2fpx_1_B DATA FIRST_RESID 4 DATA SEQUENCE QKYLFIDRDG TLISEPPSDF QVDRFDKLAF EPGVIPQLLK LQKAGYKLVM DATA SEQUENCE ITNQDGLGTQ SFPQADFDGP HNLMMQIFTS QGVQFDEVLI CPHLPADECD DATA SEQUENCE CRKPKVKLVE RYLXXXAMDR ANSYVIGDRA TDIQLAENMG INGLRYDRET DATA SEQUENCE LNWPMIGEQL TRR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.905 176.000 -0.158 0.000 1.003 4 Q CA 0.000 55.717 55.803 -0.144 0.000 1.022 4 Q CB 0.000 28.613 28.738 -0.209 0.000 1.108 5 K N 2.861 123.123 120.400 -0.230 0.000 2.276 5 K HA 0.479 4.798 4.320 -0.001 0.000 0.283 5 K C -0.925 175.595 176.600 -0.133 0.000 1.044 5 K CA -0.224 56.006 56.287 -0.095 0.000 0.944 5 K CB 0.760 33.100 32.500 -0.266 0.000 1.012 5 K HN 0.470 nan 8.250 nan 0.000 0.472 6 Y N 1.580 121.985 120.300 0.175 0.000 2.485 6 Y HA 0.392 4.941 4.550 -0.002 0.000 0.345 6 Y C -0.299 175.584 175.900 -0.028 0.000 0.998 6 Y CA -0.988 57.089 58.100 -0.039 0.000 1.059 6 Y CB 1.512 39.754 38.460 -0.362 0.000 1.234 6 Y HN 0.246 nan 8.280 nan 0.000 0.461 7 L N 3.782 124.993 121.223 -0.020 0.000 2.305 7 L HA 0.472 4.811 4.340 -0.001 0.000 0.284 7 L C -1.388 175.334 176.870 -0.246 0.000 1.013 7 L CA -0.524 54.300 54.840 -0.027 0.000 0.819 7 L CB 0.873 42.916 42.059 -0.026 0.000 1.227 7 L HN 0.485 nan 8.230 nan 0.000 0.417 8 F N 4.409 124.427 119.950 0.113 0.000 2.371 8 F HA 0.493 5.019 4.527 -0.002 0.000 0.363 8 F C 0.286 176.141 175.800 0.092 0.000 1.122 8 F CA -0.372 57.656 58.000 0.047 0.000 1.129 8 F CB 0.846 39.825 39.000 -0.035 0.000 1.173 8 F HN 0.225 nan 8.300 nan 0.000 0.489 9 I N 2.457 123.161 120.570 0.224 0.000 2.389 9 I HA 0.218 4.387 4.170 -0.001 0.000 0.288 9 I C -0.275 175.923 176.117 0.134 0.000 0.999 9 I CA -0.968 60.459 61.300 0.210 0.000 1.129 9 I CB 1.586 39.756 38.000 0.284 0.000 1.288 9 I HN 0.421 nan 8.210 nan 0.000 0.444 10 D N 4.575 125.047 120.400 0.120 0.000 2.400 10 D HA 0.034 4.673 4.640 -0.001 0.000 0.238 10 D C 0.985 177.323 176.300 0.062 0.000 1.157 10 D CA 0.401 54.449 54.000 0.079 0.000 0.889 10 D CB 1.354 42.200 40.800 0.075 0.000 1.199 10 D HN 0.494 nan 8.370 nan 0.000 0.436 11 R N 1.085 121.614 120.500 0.047 0.000 2.039 11 R HA 0.033 4.372 4.340 -0.001 0.000 0.218 11 R C -0.289 176.041 176.300 0.051 0.000 1.220 11 R CA 0.128 56.253 56.100 0.041 0.000 0.993 11 R CB 0.035 30.369 30.300 0.058 0.000 0.881 11 R HN 0.510 nan 8.270 nan 0.000 0.450 12 D N -0.180 120.264 120.400 0.073 0.000 2.371 12 D HA 0.230 4.869 4.640 -0.001 0.000 0.256 12 D C 0.507 176.861 176.300 0.090 0.000 1.193 12 D CA 1.240 55.289 54.000 0.083 0.000 0.881 12 D CB 1.192 42.063 40.800 0.119 0.000 1.143 12 D HN 0.641 nan 8.370 nan 0.000 0.473 13 G N 1.814 110.669 108.800 0.091 0.000 2.176 13 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.253 13 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.253 13 G C 1.000 175.962 174.900 0.104 0.000 0.979 13 G CA 0.732 45.909 45.100 0.128 0.000 0.641 13 G HN 0.555 nan 8.290 nan 0.000 0.530 14 T N -0.636 113.911 114.554 -0.012 0.000 3.361 14 T HA 0.299 4.648 4.350 -0.001 0.000 0.241 14 T C 2.270 176.924 174.700 -0.077 0.000 0.998 14 T CA 0.698 62.661 62.100 -0.228 0.000 1.215 14 T CB -0.061 68.782 68.868 -0.041 0.000 1.196 14 T HN 0.101 nan 8.240 nan 0.000 0.376 15 L N 1.417 122.692 121.223 0.088 0.000 2.131 15 L HA 0.374 4.714 4.340 -0.001 0.000 0.206 15 L C 0.890 177.774 176.870 0.023 0.000 1.087 15 L CA 0.782 55.705 54.840 0.138 0.000 0.767 15 L CB -0.131 42.021 42.059 0.154 0.000 0.917 15 L HN 0.395 nan 8.230 nan 0.000 0.441 16 I N -4.660 115.878 120.570 -0.052 0.000 3.042 16 I HA 0.473 4.642 4.170 -0.001 0.000 0.310 16 I C 0.157 176.270 176.117 -0.007 0.000 1.117 16 I CA -0.933 60.292 61.300 -0.125 0.000 1.003 16 I CB 1.957 39.785 38.000 -0.287 0.000 1.228 16 I HN -0.134 nan 8.210 nan 0.000 0.443 17 S N 1.233 116.943 115.700 0.016 0.000 2.593 17 S HA 0.186 4.656 4.470 -0.001 0.000 0.269 17 S C -0.220 174.409 174.600 0.048 0.000 1.334 17 S CA -0.414 57.822 58.200 0.060 0.000 1.015 17 S CB 1.036 64.275 63.200 0.066 0.000 0.912 17 S HN 0.828 nan 8.310 nan 0.000 0.541 18 E N 1.566 121.813 120.200 0.078 0.000 2.134 18 E HA 0.372 4.721 4.350 -0.001 0.000 0.278 18 E C -2.678 173.942 176.600 0.032 0.000 0.959 18 E CA -2.543 53.915 56.400 0.097 0.000 0.783 18 E CB 0.621 30.429 29.700 0.179 0.000 1.095 18 E HN 0.425 nan 8.360 nan 0.000 0.399 19 P HA 0.059 nan 4.420 nan 0.000 0.266 19 P C -2.168 174.927 177.300 -0.342 0.000 1.215 19 P CA -1.071 61.943 63.100 -0.143 0.000 0.763 19 P CB 0.658 32.266 31.700 -0.153 0.000 0.806 20 P HA -0.147 nan 4.420 nan 0.000 0.223 20 P C 1.133 178.032 177.300 -0.668 0.000 1.151 20 P CA 1.110 63.940 63.100 -0.450 0.000 0.787 20 P CB 0.067 31.661 31.700 -0.177 0.000 0.788 21 S N 1.401 116.813 115.700 -0.480 0.000 2.335 21 S HA -0.123 4.346 4.470 -0.001 0.000 0.217 21 S C 1.388 175.710 174.600 -0.464 0.000 1.032 21 S CA 1.518 59.496 58.200 -0.370 0.000 0.985 21 S CB -1.117 61.955 63.200 -0.213 0.000 0.896 21 S HN 0.199 nan 8.310 nan 0.000 0.445 22 D N -1.139 118.977 120.400 -0.475 0.000 2.520 22 D HA 0.193 4.832 4.640 -0.001 0.000 0.223 22 D C 0.059 176.269 176.300 -0.150 0.000 1.186 22 D CA -0.543 53.301 54.000 -0.259 0.000 0.821 22 D CB -0.870 39.824 40.800 -0.177 0.000 1.072 22 D HN 0.303 nan 8.370 nan 0.000 0.518 23 F N 0.387 120.282 119.950 -0.092 0.000 3.069 23 F HA -0.248 4.279 4.527 0.000 0.000 0.285 23 F C -0.201 175.518 175.800 -0.135 0.000 0.827 23 F CA 0.634 58.587 58.000 -0.078 0.000 1.108 23 F CB -2.503 36.470 39.000 -0.046 0.000 1.252 23 F HN 0.129 nan 8.300 nan 0.000 0.483 24 Q N -0.062 119.641 119.800 -0.161 0.000 2.325 24 Q HA 0.570 4.909 4.340 -0.001 0.000 0.270 24 Q C -0.389 175.497 176.000 -0.190 0.000 1.020 24 Q CA -0.836 54.744 55.803 -0.373 0.000 0.785 24 Q CB 2.767 30.987 28.738 -0.864 0.000 1.259 24 Q HN 0.095 nan 8.270 nan 0.000 0.452 25 V N 3.601 123.511 119.914 -0.007 0.000 2.223 25 V HA 0.010 4.129 4.120 -0.001 0.000 0.249 25 V C 0.076 176.213 176.094 0.070 0.000 1.233 25 V CA 0.127 62.433 62.300 0.009 0.000 1.131 25 V CB -0.421 31.404 31.823 0.002 0.000 1.298 25 V HN 0.754 nan 8.190 nan 0.000 0.498 26 D N 2.134 122.539 120.400 0.009 0.000 2.440 26 D HA 0.152 4.791 4.640 -0.001 0.000 0.216 26 D C 0.559 176.854 176.300 -0.008 0.000 1.150 26 D CA -0.235 53.828 54.000 0.105 0.000 0.832 26 D CB 0.510 41.380 40.800 0.116 0.000 0.992 26 D HN 0.442 nan 8.370 nan 0.000 0.502 27 R N -0.761 119.696 120.500 -0.072 0.000 2.740 27 R HA 0.360 4.699 4.340 -0.001 0.000 0.273 27 R C -0.217 176.019 176.300 -0.106 0.000 0.998 27 R CA -0.809 55.253 56.100 -0.062 0.000 0.900 27 R CB 1.038 31.347 30.300 0.015 0.000 1.223 27 R HN -0.178 nan 8.270 nan 0.000 0.466 28 F N 1.243 121.198 119.950 0.007 0.000 2.269 28 F HA -0.190 4.337 4.527 0.000 0.000 0.301 28 F C 2.199 177.999 175.800 -0.000 0.000 1.082 28 F CA 1.539 59.538 58.000 -0.001 0.000 1.360 28 F CB 0.035 39.035 39.000 -0.000 0.000 1.041 28 F HN 0.607 nan 8.300 nan 0.000 0.512 29 D N 0.181 120.682 120.400 0.169 0.000 2.352 29 D HA -0.107 4.532 4.640 -0.001 0.000 0.232 29 D C 0.992 177.321 176.300 0.048 0.000 1.055 29 D CA 0.625 54.682 54.000 0.096 0.000 0.891 29 D CB -0.362 40.480 40.800 0.071 0.000 0.897 29 D HN 0.299 nan 8.370 nan 0.000 0.529 30 K N -0.324 120.091 120.400 0.024 0.000 2.374 30 K HA 0.174 4.494 4.320 -0.001 0.000 0.202 30 K C 0.092 176.682 176.600 -0.016 0.000 1.040 30 K CA -0.552 55.730 56.287 -0.009 0.000 1.085 30 K CB 0.892 33.370 32.500 -0.037 0.000 0.873 30 K HN 0.008 nan 8.250 nan 0.000 0.539 31 L N 1.426 122.648 121.223 -0.001 0.000 2.265 31 L HA 0.464 4.804 4.340 -0.001 0.000 0.288 31 L C -1.055 175.830 176.870 0.025 0.000 1.058 31 L CA -0.249 54.576 54.840 -0.025 0.000 0.809 31 L CB 0.957 43.010 42.059 -0.010 0.000 1.179 31 L HN 0.053 nan 8.230 nan 0.000 0.429 32 A N 5.133 127.946 122.820 -0.011 0.000 2.429 32 A HA 0.541 4.860 4.320 -0.001 0.000 0.289 32 A C -1.070 176.539 177.584 0.042 0.000 1.043 32 A CA -0.473 51.608 52.037 0.073 0.000 0.722 32 A CB 0.240 19.282 19.000 0.070 0.000 1.243 32 A HN 0.540 nan 8.150 nan 0.000 0.415 33 F N 1.925 121.874 119.950 -0.003 0.000 2.471 33 F HA 0.218 4.743 4.527 -0.003 0.000 0.353 33 F C 1.260 177.099 175.800 0.065 0.000 1.113 33 F CA 0.599 58.599 58.000 0.001 0.000 1.262 33 F CB 0.843 39.806 39.000 -0.062 0.000 1.146 33 F HN 0.511 nan 8.300 nan 0.000 0.578 34 E N 3.522 123.872 120.200 0.249 0.000 2.390 34 E HA 0.135 4.484 4.350 -0.001 0.000 0.261 34 E C -2.225 174.576 176.600 0.335 0.000 1.076 34 E CA -1.741 54.845 56.400 0.310 0.000 0.905 34 E CB 0.208 30.131 29.700 0.372 0.000 0.984 34 E HN 0.210 nan 8.360 nan 0.000 0.427 35 P HA 0.051 nan 4.420 nan 0.000 0.267 35 P C 0.569 178.045 177.300 0.294 0.000 1.209 35 P CA 0.714 63.968 63.100 0.257 0.000 0.763 35 P CB 0.422 32.255 31.700 0.220 0.000 0.816 36 G N 2.095 111.001 108.800 0.176 0.000 2.189 36 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.267 36 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.267 36 G C 1.030 175.964 174.900 0.058 0.000 0.975 36 G CA 0.233 45.417 45.100 0.140 0.000 0.644 36 G HN 0.512 nan 8.290 nan 0.000 0.537 37 V N 0.583 120.463 119.914 -0.057 0.000 2.392 37 V HA -0.149 3.970 4.120 -0.001 0.000 0.249 37 V C 2.594 178.530 176.094 -0.264 0.000 1.059 37 V CA 2.723 64.709 62.300 -0.524 0.000 1.051 37 V CB -0.308 31.229 31.823 -0.477 0.000 0.658 37 V HN 0.589 nan 8.190 nan 0.000 0.455 38 I N 0.829 121.368 120.570 -0.052 0.000 2.110 38 I HA -0.081 4.088 4.170 -0.001 0.000 0.236 38 I C 0.068 176.157 176.117 -0.047 0.000 1.068 38 I CA 1.710 63.007 61.300 -0.005 0.000 1.333 38 I CB -1.721 36.249 38.000 -0.049 0.000 1.054 38 I HN 0.342 nan 8.210 nan 0.000 0.402 39 P HA -0.182 nan 4.420 nan 0.000 0.216 39 P C 1.329 178.615 177.300 -0.022 0.000 1.150 39 P CA 1.489 64.575 63.100 -0.023 0.000 0.837 39 P CB -0.148 31.550 31.700 -0.003 0.000 0.786 40 Q N -0.382 119.403 119.800 -0.025 0.000 2.123 40 Q HA 0.011 4.350 4.340 -0.001 0.000 0.199 40 Q C 2.501 178.463 176.000 -0.063 0.000 0.966 40 Q CA 0.955 56.765 55.803 0.012 0.000 0.845 40 Q CB -0.942 27.887 28.738 0.152 0.000 0.907 40 Q HN 0.369 nan 8.270 nan 0.000 0.439 41 L N 0.135 121.240 121.223 -0.197 0.000 2.141 41 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 41 L C 2.345 179.126 176.870 -0.148 0.000 1.094 41 L CA 0.671 55.369 54.840 -0.237 0.000 0.763 41 L CB -0.442 41.389 42.059 -0.379 0.000 0.908 41 L HN 0.169 nan 8.230 nan 0.000 0.437 42 L N -0.070 121.093 121.223 -0.100 0.000 2.083 42 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 42 L C 2.708 179.557 176.870 -0.035 0.000 1.083 42 L CA 1.331 56.132 54.840 -0.065 0.000 0.752 42 L CB -0.479 41.554 42.059 -0.043 0.000 0.899 42 L HN 0.267 nan 8.230 nan 0.000 0.433 43 K N 0.742 121.131 120.400 -0.018 0.000 2.057 43 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 43 K C 2.144 178.767 176.600 0.037 0.000 1.049 43 K CA 1.260 57.554 56.287 0.012 0.000 0.931 43 K CB -0.057 32.458 32.500 0.024 0.000 0.714 43 K HN 0.210 nan 8.250 nan 0.000 0.440 44 L N 0.901 122.142 121.223 0.030 0.000 2.056 44 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 44 L C 2.701 179.665 176.870 0.156 0.000 1.078 44 L CA 1.334 56.233 54.840 0.098 0.000 0.749 44 L CB -0.381 41.653 42.059 -0.042 0.000 0.901 44 L HN 0.292 nan 8.230 nan 0.000 0.433 45 Q N -0.001 119.816 119.800 0.028 0.000 2.084 45 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 45 Q C 2.209 178.209 176.000 -0.001 0.000 0.978 45 Q CA 1.448 57.249 55.803 -0.004 0.000 0.844 45 Q CB -0.067 28.629 28.738 -0.071 0.000 0.898 45 Q HN 0.432 nan 8.270 nan 0.000 0.426 46 K N 0.051 120.452 120.400 0.002 0.000 2.209 46 K HA -0.081 4.239 4.320 -0.001 0.000 0.204 46 K C 1.733 178.332 176.600 -0.001 0.000 1.048 46 K CA 0.992 57.277 56.287 -0.004 0.000 0.940 46 K CB -0.001 32.498 32.500 -0.002 0.000 0.729 46 K HN 0.107 nan 8.250 nan 0.000 0.451 47 A N 0.134 122.973 122.820 0.032 0.000 2.238 47 A HA 0.172 4.491 4.320 -0.001 0.000 0.208 47 A C 1.310 178.833 177.584 -0.100 0.000 1.177 47 A CA 0.915 52.960 52.037 0.013 0.000 0.804 47 A CB -0.101 18.964 19.000 0.109 0.000 0.823 47 A HN 0.409 nan 8.150 nan 0.000 0.482 48 G N -2.621 106.120 108.800 -0.098 0.000 2.168 48 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.197 48 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.197 48 G C -0.110 174.639 174.900 -0.251 0.000 0.997 48 G CA -0.093 44.898 45.100 -0.181 0.000 0.658 48 G HN 0.338 nan 8.290 nan 0.000 0.513 49 Y N 1.490 121.734 120.300 -0.092 0.000 2.359 49 Y HA 0.524 5.074 4.550 -0.001 0.000 0.330 49 Y C 1.203 176.999 175.900 -0.172 0.000 1.143 49 Y CA 0.165 58.192 58.100 -0.120 0.000 1.318 49 Y CB 0.762 39.179 38.460 -0.072 0.000 1.234 49 Y HN 0.034 nan 8.280 nan 0.000 0.522 50 K N 3.635 123.975 120.400 -0.099 0.000 2.123 50 K HA 0.652 4.972 4.320 -0.001 0.000 0.248 50 K C -1.195 175.384 176.600 -0.034 0.000 0.969 50 K CA -0.748 55.472 56.287 -0.113 0.000 0.882 50 K CB 1.304 33.682 32.500 -0.203 0.000 1.080 50 K HN 0.506 nan 8.250 nan 0.000 0.441 51 L N 1.558 122.737 121.223 -0.074 0.000 2.346 51 L HA 0.596 4.935 4.340 -0.001 0.000 0.276 51 L C -0.859 176.027 176.870 0.027 0.000 1.006 51 L CA -1.234 53.526 54.840 -0.134 0.000 0.817 51 L CB 1.867 43.616 42.059 -0.517 0.000 1.272 51 L HN 0.241 nan 8.230 nan 0.000 0.421 52 V N 3.143 123.073 119.914 0.027 0.000 2.638 52 V HA 0.414 4.533 4.120 -0.001 0.000 0.306 52 V C -0.262 175.940 176.094 0.181 0.000 1.052 52 V CA -0.389 61.956 62.300 0.076 0.000 0.885 52 V CB 2.188 33.840 31.823 -0.284 0.000 0.999 52 V HN 0.778 nan 8.190 nan 0.000 0.424 53 M N 5.455 125.129 119.600 0.123 0.000 2.264 53 M HA 0.669 5.148 4.480 -0.001 0.000 0.352 53 M C -1.241 175.073 176.300 0.023 0.000 1.173 53 M CA -0.430 54.830 55.300 -0.067 0.000 1.075 53 M CB 1.242 33.576 32.600 -0.444 0.000 1.621 53 M HN 0.741 nan 8.290 nan 0.000 0.457 54 I N 3.473 124.071 120.570 0.046 0.000 2.569 54 I HA 0.520 4.689 4.170 -0.001 0.000 0.290 54 I C -1.486 174.652 176.117 0.034 0.000 1.088 54 I CA -0.000 61.331 61.300 0.053 0.000 1.047 54 I CB 2.293 40.343 38.000 0.083 0.000 1.237 54 I HN 0.730 nan 8.210 nan 0.000 0.421 55 T N 5.255 119.819 114.554 0.018 0.000 3.041 55 T HA 0.426 4.775 4.350 -0.001 0.000 0.321 55 T C -1.452 173.247 174.700 -0.001 0.000 1.184 55 T CA -0.685 61.427 62.100 0.020 0.000 1.050 55 T CB 1.073 69.963 68.868 0.038 0.000 1.159 55 T HN 0.575 nan 8.240 nan 0.000 0.469 56 N N 4.165 122.871 118.700 0.010 0.000 2.419 56 N HA 0.316 5.055 4.740 -0.001 0.000 0.264 56 N C -0.615 174.906 175.510 0.018 0.000 1.031 56 N CA -0.371 52.679 53.050 -0.000 0.000 0.951 56 N CB 1.345 39.835 38.487 0.005 0.000 1.101 56 N HN 0.515 nan 8.380 nan 0.000 0.488 57 Q N 1.547 121.331 119.800 -0.026 0.000 2.721 57 Q HA 0.187 4.527 4.340 -0.001 0.000 0.257 57 Q C -1.050 174.984 176.000 0.058 0.000 1.070 57 Q CA -0.640 55.182 55.803 0.032 0.000 0.910 57 Q CB 0.407 29.018 28.738 -0.211 0.000 1.163 57 Q HN 0.406 nan 8.270 nan 0.000 0.501 58 D N 0.871 121.337 120.400 0.111 0.000 2.570 58 D HA 0.137 4.776 4.640 -0.001 0.000 0.243 58 D C 1.367 177.752 176.300 0.143 0.000 1.171 58 D CA 1.454 55.507 54.000 0.088 0.000 0.879 58 D CB 0.344 41.187 40.800 0.070 0.000 1.143 58 D HN 0.729 nan 8.370 nan 0.000 0.511 59 G N 1.841 110.675 108.800 0.057 0.000 2.162 59 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.260 59 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.260 59 G C 0.329 175.239 174.900 0.017 0.000 0.976 59 G CA 0.070 45.204 45.100 0.058 0.000 0.655 59 G HN 0.568 nan 8.290 nan 0.000 0.533 60 L N 0.644 121.794 121.223 -0.121 0.000 2.601 60 L HA 0.466 4.805 4.340 -0.001 0.000 0.277 60 L C 1.577 178.244 176.870 -0.340 0.000 1.219 60 L CA 1.968 56.533 54.840 -0.459 0.000 0.915 60 L CB 0.352 41.948 42.059 -0.771 0.000 1.160 60 L HN 1.661 nan 8.230 nan 0.000 0.494 61 G N 1.866 110.488 108.800 -0.298 0.000 2.175 61 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.244 61 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.244 61 G C 0.322 175.166 174.900 -0.094 0.000 0.982 61 G CA 0.498 45.487 45.100 -0.184 0.000 0.641 61 G HN 1.126 nan 8.290 nan 0.000 0.527 62 T N -2.621 111.899 114.554 -0.056 0.000 2.938 62 T HA 0.572 4.921 4.350 -0.001 0.000 0.285 62 T C 1.376 176.093 174.700 0.028 0.000 1.028 62 T CA 0.529 62.624 62.100 -0.009 0.000 1.005 62 T CB 1.509 70.379 68.868 0.004 0.000 1.157 62 T HN 0.432 nan 8.240 nan 0.000 0.550 63 Q N 1.010 120.830 119.800 0.032 0.000 2.291 63 Q HA -0.048 4.291 4.340 -0.001 0.000 0.206 63 Q C 2.010 178.052 176.000 0.070 0.000 0.976 63 Q CA 1.899 57.729 55.803 0.045 0.000 0.875 63 Q CB -0.944 27.814 28.738 0.032 0.000 0.927 63 Q HN 0.752 nan 8.270 nan 0.000 0.450 64 S N -1.164 114.584 115.700 0.080 0.000 2.481 64 S HA 0.026 4.495 4.470 -0.001 0.000 0.231 64 S C 0.261 174.971 174.600 0.184 0.000 0.996 64 S CA 0.113 58.370 58.200 0.096 0.000 0.942 64 S CB -0.031 63.214 63.200 0.076 0.000 0.768 64 S HN 0.414 nan 8.310 nan 0.000 0.520 65 F N 1.908 121.853 119.950 -0.008 0.000 3.256 65 F HA 0.490 5.015 4.527 -0.003 0.000 0.406 65 F C -3.300 172.494 175.800 -0.010 0.000 1.157 65 F CA -3.054 54.944 58.000 -0.004 0.000 1.278 65 F CB 0.641 39.632 39.000 -0.015 0.000 2.424 65 F HN -0.106 nan 8.300 nan 0.000 0.675 66 P HA 0.023 nan 4.420 nan 0.000 0.264 66 P C 0.802 178.074 177.300 -0.047 0.000 1.183 66 P CA 0.552 63.681 63.100 0.048 0.000 0.763 66 P CB 0.866 32.614 31.700 0.080 0.000 0.807 67 Q N 4.782 124.521 119.800 -0.101 0.000 2.096 67 Q HA -0.265 4.074 4.340 -0.001 0.000 0.208 67 Q C 1.999 178.000 176.000 0.002 0.000 0.993 67 Q CA 2.736 58.472 55.803 -0.112 0.000 0.862 67 Q CB -1.163 27.520 28.738 -0.090 0.000 0.915 67 Q HN 0.534 nan 8.270 nan 0.000 0.416 68 A N 0.206 123.038 122.820 0.021 0.000 1.940 68 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 68 A C 1.750 179.368 177.584 0.057 0.000 1.176 68 A CA 1.945 54.010 52.037 0.046 0.000 0.631 68 A CB -0.745 18.283 19.000 0.046 0.000 0.814 68 A HN 0.496 nan 8.150 nan 0.000 0.446 69 D N -1.354 119.095 120.400 0.082 0.000 2.149 69 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 69 D C 1.571 177.943 176.300 0.120 0.000 0.972 69 D CA 1.097 55.164 54.000 0.112 0.000 0.835 69 D CB -0.425 40.499 40.800 0.207 0.000 0.966 69 D HN 0.535 nan 8.370 nan 0.000 0.476 70 F N 1.602 121.517 119.950 -0.060 0.000 2.146 70 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 70 F C 1.653 177.396 175.800 -0.095 0.000 1.096 70 F CA 1.136 59.058 58.000 -0.130 0.000 1.275 70 F CB 0.113 38.786 39.000 -0.545 0.000 1.008 70 F HN -0.244 nan 8.300 nan 0.000 0.480 71 D N 0.449 120.860 120.400 0.017 0.000 2.117 71 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 71 D C 2.467 178.700 176.300 -0.112 0.000 0.987 71 D CA 1.475 55.468 54.000 -0.010 0.000 0.829 71 D CB -1.065 39.783 40.800 0.079 0.000 0.961 71 D HN 0.446 nan 8.370 nan 0.000 0.460 72 G N 1.465 110.176 108.800 -0.148 0.000 2.511 72 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.216 72 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.216 72 G C -0.740 173.905 174.900 -0.424 0.000 1.218 72 G CA 0.829 45.828 45.100 -0.168 0.000 0.788 72 G HN 0.296 nan 8.290 nan 0.000 0.560 73 P HA -0.083 nan 4.420 nan 0.000 0.215 73 P C 1.397 178.497 177.300 -0.332 0.000 1.153 73 P CA 1.498 64.249 63.100 -0.581 0.000 0.853 73 P CB -0.118 31.254 31.700 -0.547 0.000 0.788 74 H N -0.419 118.325 119.070 -0.544 0.000 2.321 74 H HA -0.075 4.479 4.556 -0.002 0.000 0.300 74 H C 1.725 176.918 175.328 -0.226 0.000 1.087 74 H CA 1.836 57.569 56.048 -0.525 0.000 1.319 74 H CB -0.476 28.653 29.762 -1.055 0.000 1.379 74 H HN -0.056 nan 8.280 nan 0.000 0.501 75 N N 0.118 118.709 118.700 -0.182 0.000 2.188 75 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 75 N C 1.965 177.440 175.510 -0.058 0.000 1.018 75 N CA 0.972 53.967 53.050 -0.092 0.000 0.858 75 N CB -0.419 38.080 38.487 0.021 0.000 0.989 75 N HN 0.338 nan 8.380 nan 0.000 0.426 76 L N 0.961 122.185 121.223 0.001 0.000 2.017 76 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 76 L C 2.200 179.077 176.870 0.011 0.000 1.073 76 L CA 1.466 56.344 54.840 0.065 0.000 0.745 76 L CB -0.748 41.447 42.059 0.226 0.000 0.894 76 L HN 0.143 nan 8.230 nan 0.000 0.432 77 M N -1.451 118.111 119.600 -0.065 0.000 2.082 77 M HA -0.285 4.194 4.480 -0.001 0.000 0.258 77 M C 2.091 178.341 176.300 -0.083 0.000 1.069 77 M CA 2.055 57.296 55.300 -0.099 0.000 1.102 77 M CB -0.079 32.339 32.600 -0.304 0.000 1.336 77 M HN 0.328 nan 8.290 nan 0.000 0.404 78 M N -0.216 119.314 119.600 -0.117 0.000 2.159 78 M HA -0.206 4.273 4.480 -0.001 0.000 0.263 78 M C 2.112 178.468 176.300 0.094 0.000 1.063 78 M CA 1.533 56.859 55.300 0.043 0.000 1.110 78 M CB -1.676 30.870 32.600 -0.090 0.000 1.374 78 M HN 0.442 nan 8.290 nan 0.000 0.411 79 Q N 0.645 120.461 119.800 0.026 0.000 2.124 79 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 79 Q C 1.911 177.918 176.000 0.011 0.000 0.977 79 Q CA 1.220 57.040 55.803 0.028 0.000 0.850 79 Q CB -0.078 28.668 28.738 0.013 0.000 0.901 79 Q HN 0.391 nan 8.270 nan 0.000 0.429 80 I N 0.449 120.997 120.570 -0.036 0.000 2.142 80 I HA -0.243 3.926 4.170 -0.001 0.000 0.240 80 I C 2.240 178.314 176.117 -0.072 0.000 1.078 80 I CA 1.072 62.288 61.300 -0.140 0.000 1.343 80 I CB -1.684 36.125 38.000 -0.318 0.000 1.046 80 I HN 0.088 nan 8.210 nan 0.000 0.405 81 F N 1.796 121.804 119.950 0.096 0.000 2.046 81 F HA -0.259 4.268 4.527 0.000 0.000 0.297 81 F C 2.970 178.795 175.800 0.041 0.000 1.123 81 F CA 2.127 60.187 58.000 0.100 0.000 1.199 81 F CB -1.697 37.445 39.000 0.237 0.000 0.972 81 F HN 0.199 nan 8.300 nan 0.000 0.474 82 T N -2.044 112.659 114.554 0.247 0.000 2.708 82 T HA -0.211 4.138 4.350 -0.001 0.000 0.266 82 T C 2.201 176.943 174.700 0.070 0.000 1.037 82 T CA 1.668 63.848 62.100 0.133 0.000 1.146 82 T CB -1.190 67.744 68.868 0.111 0.000 0.865 82 T HN 0.331 nan 8.240 nan 0.000 0.435 83 S N 1.555 117.283 115.700 0.046 0.000 2.399 83 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 83 S C 2.003 176.603 174.600 0.000 0.000 1.022 83 S CA 0.688 58.895 58.200 0.011 0.000 0.983 83 S CB -0.545 62.648 63.200 -0.011 0.000 0.803 83 S HN 0.442 nan 8.310 nan 0.000 0.480 84 Q N 0.661 120.466 119.800 0.007 0.000 2.403 84 Q HA 0.313 4.653 4.340 -0.001 0.000 0.203 84 Q C 1.474 177.477 176.000 0.006 0.000 0.932 84 Q CA 0.711 56.511 55.803 -0.006 0.000 0.945 84 Q CB 0.067 28.788 28.738 -0.029 0.000 1.045 84 Q HN 0.825 nan 8.270 nan 0.000 0.511 85 G N -0.191 108.620 108.800 0.020 0.000 2.163 85 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.213 85 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.213 85 G C -0.021 174.865 174.900 -0.023 0.000 0.991 85 G CA 0.053 45.152 45.100 -0.002 0.000 0.653 85 G HN 0.189 nan 8.290 nan 0.000 0.518 86 V N 2.556 122.472 119.914 0.003 0.000 2.385 86 V HA 0.508 4.627 4.120 -0.001 0.000 0.269 86 V C -0.114 175.899 176.094 -0.135 0.000 1.043 86 V CA -0.260 61.975 62.300 -0.108 0.000 0.906 86 V CB 1.503 33.295 31.823 -0.052 0.000 0.995 86 V HN 0.347 nan 8.190 nan 0.000 0.467 87 Q N 4.863 124.515 119.800 -0.246 0.000 2.341 87 Q HA 0.472 4.812 4.340 -0.001 0.000 0.268 87 Q C -1.048 174.778 176.000 -0.290 0.000 1.013 87 Q CA -0.348 55.367 55.803 -0.147 0.000 0.798 87 Q CB 2.058 30.758 28.738 -0.063 0.000 1.253 87 Q HN 0.585 nan 8.270 nan 0.000 0.457 88 F N 1.890 121.809 119.950 -0.053 0.000 2.424 88 F HA 0.107 4.633 4.527 -0.001 0.000 0.356 88 F C 1.377 177.190 175.800 0.023 0.000 1.110 88 F CA -0.298 57.675 58.000 -0.044 0.000 1.161 88 F CB 0.863 39.824 39.000 -0.065 0.000 1.115 88 F HN 0.410 nan 8.300 nan 0.000 0.507 89 D N 1.625 122.137 120.400 0.186 0.000 2.123 89 D HA -0.124 4.515 4.640 -0.001 0.000 0.196 89 D C 0.210 176.632 176.300 0.203 0.000 0.992 89 D CA 1.673 55.787 54.000 0.189 0.000 0.833 89 D CB 0.216 41.166 40.800 0.249 0.000 0.954 89 D HN 0.601 nan 8.370 nan 0.000 0.455 90 E N -1.223 119.112 120.200 0.225 0.000 2.413 90 E HA 0.467 4.816 4.350 -0.001 0.000 0.277 90 E C -1.337 175.360 176.600 0.163 0.000 0.958 90 E CA -0.691 55.823 56.400 0.190 0.000 0.779 90 E CB 3.200 33.027 29.700 0.211 0.000 1.278 90 E HN -0.319 nan 8.360 nan 0.000 0.456 91 V N 2.747 122.732 119.914 0.119 0.000 2.326 91 V HA 0.311 4.430 4.120 -0.001 0.000 0.281 91 V C -0.572 175.556 176.094 0.057 0.000 1.015 91 V CA -0.560 61.780 62.300 0.066 0.000 0.823 91 V CB 0.754 32.632 31.823 0.092 0.000 1.009 91 V HN 0.447 nan 8.190 nan 0.000 0.436 92 L N 6.572 127.825 121.223 0.050 0.000 2.265 92 L HA 0.615 4.954 4.340 -0.001 0.000 0.289 92 L C -0.540 176.328 176.870 -0.002 0.000 1.033 92 L CA -0.180 54.685 54.840 0.041 0.000 0.814 92 L CB 1.229 43.335 42.059 0.078 0.000 1.203 92 L HN 0.472 nan 8.230 nan 0.000 0.423 93 I N 2.996 123.541 120.570 -0.042 0.000 2.436 93 I HA 0.239 4.408 4.170 -0.001 0.000 0.289 93 I C -0.386 175.668 176.117 -0.106 0.000 1.010 93 I CA -0.472 60.766 61.300 -0.102 0.000 1.098 93 I CB 2.223 40.102 38.000 -0.201 0.000 1.266 93 I HN 0.589 nan 8.210 nan 0.000 0.434 94 C N 9.110 128.358 119.300 -0.086 0.000 2.265 94 C HA 0.489 4.948 4.460 -0.001 0.000 0.332 94 C C -1.339 173.550 174.990 -0.170 0.000 1.248 94 C CA -1.498 57.473 59.018 -0.077 0.000 1.727 94 C CB 0.437 28.189 27.740 0.021 0.000 2.348 94 C HN 0.627 nan 8.230 nan 0.000 0.519 95 P HA 0.128 nan 4.420 nan 0.000 0.262 95 P C -0.184 176.935 177.300 -0.303 0.000 1.304 95 P CA 0.336 63.218 63.100 -0.363 0.000 0.859 95 P CB -0.126 31.302 31.700 -0.453 0.000 1.310 96 H N -0.121 118.916 119.070 -0.055 0.000 2.547 96 H HA 0.305 4.861 4.556 -0.001 0.000 0.362 96 H C 0.773 176.089 175.328 -0.019 0.000 1.181 96 H CA -0.570 55.457 56.048 -0.035 0.000 1.376 96 H CB 0.586 30.328 29.762 -0.034 0.000 1.488 96 H HN -0.100 nan 8.280 nan 0.000 0.583 97 L N 3.027 124.329 121.223 0.131 0.000 2.418 97 L HA 0.119 4.458 4.340 -0.001 0.000 0.265 97 L C -1.293 175.608 176.870 0.051 0.000 1.143 97 L CA -1.810 53.072 54.840 0.069 0.000 0.809 97 L CB 0.595 42.685 42.059 0.051 0.000 1.124 97 L HN 0.536 nan 8.230 nan 0.000 0.456 98 P HA -0.224 nan 4.420 nan 0.000 0.216 98 P C 1.206 178.504 177.300 -0.003 0.000 1.154 98 P CA 1.585 64.687 63.100 0.003 0.000 0.865 98 P CB 0.179 31.873 31.700 -0.009 0.000 0.789 99 A N -0.535 122.286 122.820 0.002 0.000 2.121 99 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 99 A C 1.812 179.388 177.584 -0.012 0.000 1.154 99 A CA 1.596 53.630 52.037 -0.005 0.000 0.679 99 A CB -1.177 17.824 19.000 0.001 0.000 0.795 99 A HN 0.095 nan 8.150 nan 0.000 0.458 100 D N 0.063 120.457 120.400 -0.009 0.000 2.219 100 D HA -0.076 4.564 4.640 -0.001 0.000 0.205 100 D C 0.196 176.443 176.300 -0.088 0.000 0.970 100 D CA 0.908 54.884 54.000 -0.040 0.000 0.851 100 D CB -0.343 40.440 40.800 -0.028 0.000 0.943 100 D HN 0.648 nan 8.370 nan 0.000 0.488 101 E N -0.066 120.090 120.200 -0.073 0.000 2.297 101 E HA -0.216 4.134 4.350 -0.001 0.000 0.228 101 E C 0.394 176.919 176.600 -0.125 0.000 1.213 101 E CA 0.041 56.394 56.400 -0.078 0.000 0.712 101 E CB -2.251 27.414 29.700 -0.058 0.000 1.202 101 E HN 0.490 nan 8.360 nan 0.000 0.376 102 C N -1.549 117.636 119.300 -0.191 0.000 2.563 102 C HA 0.243 4.702 4.460 -0.001 0.000 0.358 102 C C 1.593 176.494 174.990 -0.148 0.000 1.336 102 C CA -0.391 58.451 59.018 -0.293 0.000 2.454 102 C CB 0.970 28.333 27.740 -0.629 0.000 2.448 102 C HN 0.280 nan 8.230 nan 0.000 0.670 103 D N -0.117 120.208 120.400 -0.125 0.000 2.347 103 D HA 0.018 4.657 4.640 -0.001 0.000 0.213 103 D C 1.790 178.072 176.300 -0.030 0.000 0.985 103 D CA 1.065 55.028 54.000 -0.062 0.000 0.879 103 D CB -0.092 40.679 40.800 -0.048 0.000 0.919 103 D HN 0.872 nan 8.370 nan 0.000 0.526 104 C N -0.445 118.850 119.300 -0.008 0.000 3.070 104 C HA 0.355 4.814 4.460 -0.001 0.000 0.280 104 C C 1.221 176.232 174.990 0.035 0.000 1.264 104 C CA -0.917 58.120 59.018 0.031 0.000 1.690 104 C CB -0.817 26.967 27.740 0.074 0.000 2.049 104 C HN -0.058 nan 8.230 nan 0.000 0.636 105 R N 3.613 124.131 120.500 0.031 0.000 2.370 105 R HA 0.191 4.530 4.340 -0.001 0.000 0.309 105 R C 0.399 176.700 176.300 0.001 0.000 1.059 105 R CA 0.055 56.170 56.100 0.025 0.000 0.981 105 R CB 0.568 30.882 30.300 0.023 0.000 0.972 105 R HN 0.678 nan 8.270 nan 0.000 0.437 106 K N 5.994 126.393 120.400 -0.001 0.000 2.489 106 K HA 0.082 4.401 4.320 -0.001 0.000 0.278 106 K C -1.972 174.618 176.600 -0.016 0.000 1.000 106 K CA -1.062 55.218 56.287 -0.012 0.000 1.012 106 K CB 0.792 33.287 32.500 -0.009 0.000 0.903 106 K HN 0.377 nan 8.250 nan 0.000 0.485 107 P HA 0.035 nan 4.420 nan 0.000 0.257 107 P C -0.761 176.518 177.300 -0.033 0.000 1.325 107 P CA -0.016 63.068 63.100 -0.027 0.000 0.850 107 P CB 0.306 31.991 31.700 -0.025 0.000 1.324 108 K N 0.426 120.809 120.400 -0.029 0.000 2.380 108 K HA 0.098 4.417 4.320 -0.001 0.000 0.267 108 K C 1.234 177.812 176.600 -0.037 0.000 0.990 108 K CA 0.033 56.301 56.287 -0.031 0.000 0.946 108 K CB 0.988 33.473 32.500 -0.025 0.000 0.937 108 K HN -0.131 nan 8.250 nan 0.000 0.491 109 V N -0.949 118.941 119.914 -0.040 0.000 3.483 109 V HA 0.081 4.200 4.120 -0.001 0.000 0.301 109 V C 1.647 177.723 176.094 -0.030 0.000 1.389 109 V CA 0.089 62.358 62.300 -0.052 0.000 1.101 109 V CB 0.095 31.879 31.823 -0.065 0.000 0.971 109 V HN 0.645 nan 8.190 nan 0.000 0.434 110 K N 1.728 122.118 120.400 -0.017 0.000 2.074 110 K HA -0.066 4.253 4.320 -0.001 0.000 0.209 110 K C 1.755 178.363 176.600 0.013 0.000 1.048 110 K CA 2.129 58.413 56.287 -0.004 0.000 0.926 110 K CB -0.750 31.748 32.500 -0.003 0.000 0.713 110 K HN 0.584 nan 8.250 nan 0.000 0.444 111 L N 0.275 121.510 121.223 0.019 0.000 2.191 111 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 111 L C 1.633 178.558 176.870 0.092 0.000 1.103 111 L CA 0.970 55.838 54.840 0.046 0.000 0.769 111 L CB -0.292 41.791 42.059 0.041 0.000 0.908 111 L HN 0.136 nan 8.230 nan 0.000 0.438 112 V N -3.396 116.558 119.914 0.067 0.000 3.271 112 V HA 0.071 4.191 4.120 -0.001 0.000 0.327 112 V C 1.805 177.990 176.094 0.153 0.000 1.389 112 V CA 0.181 62.575 62.300 0.157 0.000 1.156 112 V CB -0.449 31.303 31.823 -0.118 0.000 1.103 112 V HN 0.501 nan 8.190 nan 0.000 0.453 113 E N 1.440 121.677 120.200 0.062 0.000 2.153 113 E HA -0.293 4.056 4.350 -0.001 0.000 0.194 113 E C 2.168 178.764 176.600 -0.007 0.000 0.988 113 E CA 1.441 57.850 56.400 0.016 0.000 0.811 113 E CB -0.356 29.343 29.700 -0.002 0.000 0.746 113 E HN 0.604 nan 8.360 nan 0.000 0.466 114 R N 0.028 120.494 120.500 -0.056 0.000 2.096 114 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 114 R C 1.599 177.757 176.300 -0.237 0.000 1.127 114 R CA 1.595 57.583 56.100 -0.186 0.000 0.968 114 R CB -0.257 29.856 30.300 -0.311 0.000 0.861 114 R HN 0.308 nan 8.270 nan 0.000 0.440 115 Y N 0.184 120.463 120.300 -0.036 0.000 2.509 115 Y HA -0.006 4.543 4.550 -0.001 0.000 0.293 115 Y C 0.949 176.838 175.900 -0.019 0.000 1.133 115 Y CA 0.263 58.342 58.100 -0.035 0.000 1.283 115 Y CB 0.028 38.466 38.460 -0.037 0.000 1.001 115 Y HN -0.003 nan 8.280 nan 0.000 0.555 121 M N -0.947 118.810 119.600 0.261 0.000 2.622 121 M HA 0.713 5.192 4.480 -0.001 0.000 0.276 121 M C -1.963 174.465 176.300 0.213 0.000 1.265 121 M CA -0.569 54.944 55.300 0.354 0.000 0.850 121 M CB 1.753 34.690 32.600 0.561 0.000 1.720 121 M HN -0.037 nan 8.290 nan 0.000 0.465 122 D N 1.234 121.746 120.400 0.186 0.000 2.422 122 D HA 0.304 4.943 4.640 -0.001 0.000 0.227 122 D C 0.545 176.914 176.300 0.114 0.000 1.190 122 D CA 0.107 54.172 54.000 0.110 0.000 0.905 122 D CB 0.743 41.580 40.800 0.062 0.000 1.034 122 D HN 0.697 nan 8.370 nan 0.000 0.507 123 R N 2.501 123.052 120.500 0.085 0.000 2.115 123 R HA -0.074 4.266 4.340 -0.001 0.000 0.230 123 R C 1.911 178.207 176.300 -0.005 0.000 1.111 123 R CA 1.230 57.361 56.100 0.053 0.000 0.976 123 R CB 0.034 30.355 30.300 0.035 0.000 0.870 123 R HN 0.450 nan 8.270 nan 0.000 0.445 124 A N 0.982 123.802 122.820 -0.000 0.000 2.015 124 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 124 A C 1.108 178.663 177.584 -0.048 0.000 1.163 124 A CA 1.383 53.406 52.037 -0.023 0.000 0.646 124 A CB -0.167 18.836 19.000 0.006 0.000 0.806 124 A HN 0.373 nan 8.150 nan 0.000 0.448 125 N N -0.887 117.815 118.700 0.003 0.000 2.238 125 N HA 0.200 4.939 4.740 -0.001 0.000 0.235 125 N C -0.798 174.840 175.510 0.214 0.000 1.209 125 N CA -0.099 53.014 53.050 0.106 0.000 0.879 125 N CB 0.939 39.504 38.487 0.131 0.000 1.136 125 N HN 0.151 nan 8.380 nan 0.000 0.517 126 S N 0.026 115.745 115.700 0.031 0.000 2.593 126 S HA 0.544 5.013 4.470 -0.001 0.000 0.297 126 S C -1.103 173.443 174.600 -0.090 0.000 1.112 126 S CA -0.354 57.973 58.200 0.211 0.000 1.043 126 S CB 1.107 64.515 63.200 0.346 0.000 1.054 126 S HN 0.123 nan 8.310 nan 0.000 0.516 127 Y N -0.291 120.172 120.300 0.271 0.000 2.534 127 Y HA 0.480 5.029 4.550 -0.001 0.000 0.345 127 Y C -0.480 175.580 175.900 0.267 0.000 1.031 127 Y CA -1.134 57.083 58.100 0.196 0.000 1.022 127 Y CB 1.273 39.790 38.460 0.095 0.000 1.292 127 Y HN 0.304 nan 8.280 nan 0.000 0.459 128 V N 4.214 124.330 119.914 0.336 0.000 2.481 128 V HA 0.406 4.526 4.120 -0.001 0.000 0.286 128 V C -0.238 175.983 176.094 0.212 0.000 1.042 128 V CA -0.594 61.870 62.300 0.273 0.000 0.928 128 V CB 1.245 33.157 31.823 0.148 0.000 0.986 128 V HN 0.528 nan 8.190 nan 0.000 0.462 129 I N 3.946 124.623 120.570 0.179 0.000 2.382 129 I HA 0.785 4.954 4.170 -0.001 0.000 0.286 129 I C 0.485 176.658 176.117 0.094 0.000 1.002 129 I CA -0.009 61.349 61.300 0.097 0.000 1.135 129 I CB 1.705 39.740 38.000 0.059 0.000 1.288 129 I HN 0.793 nan 8.210 nan 0.000 0.448 130 G N 3.904 112.749 108.800 0.075 0.000 2.623 130 G HA2 0.241 4.200 3.960 -0.001 0.000 0.290 130 G HA3 0.241 4.200 3.960 -0.001 0.000 0.290 130 G C -0.411 174.550 174.900 0.101 0.000 1.437 130 G CA -0.437 44.713 45.100 0.083 0.000 0.798 130 G HN 0.593 nan 8.290 nan 0.000 0.488 131 D N -0.925 119.545 120.400 0.117 0.000 2.350 131 D HA 0.060 4.699 4.640 -0.001 0.000 0.213 131 D C 0.480 176.823 176.300 0.071 0.000 1.031 131 D CA 0.165 54.245 54.000 0.135 0.000 0.861 131 D CB 0.711 41.634 40.800 0.206 0.000 0.926 131 D HN 0.146 nan 8.370 nan 0.000 0.520 132 R N -0.038 120.491 120.500 0.048 0.000 2.787 132 R HA 0.573 4.912 4.340 -0.001 0.000 0.271 132 R C 0.848 177.156 176.300 0.013 0.000 0.993 132 R CA -0.205 55.908 56.100 0.021 0.000 0.993 132 R CB 1.443 31.745 30.300 0.004 0.000 1.155 132 R HN -0.026 nan 8.270 nan 0.000 0.486 133 A N 0.713 123.534 122.820 0.001 0.000 1.986 133 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 133 A C 1.922 179.504 177.584 -0.003 0.000 1.171 133 A CA 2.495 54.531 52.037 -0.002 0.000 0.640 133 A CB -0.872 18.123 19.000 -0.008 0.000 0.811 133 A HN 0.878 nan 8.150 nan 0.000 0.451 134 T N -1.892 112.658 114.554 -0.008 0.000 2.833 134 T HA -0.163 4.186 4.350 -0.001 0.000 0.269 134 T C 1.341 176.040 174.700 -0.002 0.000 1.054 134 T CA 1.432 63.526 62.100 -0.010 0.000 1.135 134 T CB -0.461 68.396 68.868 -0.018 0.000 0.869 134 T HN 0.485 nan 8.240 nan 0.000 0.466 135 D N 1.406 121.813 120.400 0.011 0.000 2.117 135 D HA -0.017 4.623 4.640 -0.001 0.000 0.198 135 D C 2.133 178.448 176.300 0.024 0.000 0.982 135 D CA 0.763 54.778 54.000 0.025 0.000 0.828 135 D CB -0.106 40.721 40.800 0.045 0.000 0.967 135 D HN 0.319 nan 8.370 nan 0.000 0.464 136 I N 1.021 121.603 120.570 0.020 0.000 2.315 136 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 136 I C 2.445 178.564 176.117 0.005 0.000 1.117 136 I CA 0.987 62.298 61.300 0.019 0.000 1.404 136 I CB -1.009 37.000 38.000 0.016 0.000 1.071 136 I HN -0.015 nan 8.210 nan 0.000 0.419 137 Q N 1.041 120.839 119.800 -0.003 0.000 2.119 137 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 137 Q C 2.122 178.109 176.000 -0.023 0.000 0.972 137 Q CA 1.266 57.062 55.803 -0.013 0.000 0.847 137 Q CB -0.475 28.254 28.738 -0.015 0.000 0.903 137 Q HN 0.390 nan 8.270 nan 0.000 0.433 138 L N 0.207 121.415 121.223 -0.024 0.000 2.013 138 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 138 L C 2.066 178.899 176.870 -0.062 0.000 1.073 138 L CA 2.360 57.173 54.840 -0.046 0.000 0.753 138 L CB -1.153 40.881 42.059 -0.042 0.000 0.890 138 L HN 0.248 nan 8.230 nan 0.000 0.432 139 A N -0.730 122.070 122.820 -0.034 0.000 1.865 139 A HA -0.319 4.000 4.320 -0.001 0.000 0.217 139 A C 2.334 179.894 177.584 -0.040 0.000 1.191 139 A CA 2.004 54.022 52.037 -0.031 0.000 0.623 139 A CB -0.922 18.086 19.000 0.013 0.000 0.826 139 A HN 0.651 nan 8.150 nan 0.000 0.444 140 E N -0.185 119.998 120.200 -0.027 0.000 2.085 140 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 140 E C 1.602 178.181 176.600 -0.036 0.000 0.994 140 E CA 1.562 57.947 56.400 -0.026 0.000 0.801 140 E CB -0.185 29.504 29.700 -0.018 0.000 0.743 140 E HN 0.575 nan 8.360 nan 0.000 0.453 141 N N -0.104 118.570 118.700 -0.043 0.000 2.309 141 N HA -0.104 4.635 4.740 -0.001 0.000 0.182 141 N C 1.458 176.930 175.510 -0.063 0.000 1.018 141 N CA 1.112 54.133 53.050 -0.049 0.000 0.876 141 N CB -0.071 38.386 38.487 -0.049 0.000 0.972 141 N HN 0.337 nan 8.380 nan 0.000 0.434 142 M N -0.991 118.557 119.600 -0.086 0.000 2.502 142 M HA 0.175 4.654 4.480 -0.001 0.000 0.243 142 M C 0.746 177.003 176.300 -0.072 0.000 1.130 142 M CA 0.165 55.399 55.300 -0.111 0.000 1.055 142 M CB 0.384 32.860 32.600 -0.207 0.000 1.457 142 M HN 0.143 nan 8.290 nan 0.000 0.488 143 G N 2.904 111.673 108.800 -0.052 0.000 2.221 143 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.265 143 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.265 143 G C 0.036 174.914 174.900 -0.037 0.000 1.041 143 G CA 0.666 45.745 45.100 -0.035 0.000 0.807 143 G HN 0.629 nan 8.290 nan 0.000 0.502 144 I N -4.298 116.243 120.570 -0.049 0.000 3.294 144 I HA 0.626 4.795 4.170 -0.001 0.000 0.311 144 I C -0.084 175.987 176.117 -0.076 0.000 1.111 144 I CA -1.733 59.528 61.300 -0.065 0.000 0.976 144 I CB 1.381 39.360 38.000 -0.035 0.000 1.260 144 I HN -0.078 nan 8.210 nan 0.000 0.474 145 N N 1.138 119.742 118.700 -0.159 0.000 2.525 145 N HA 0.382 5.121 4.740 -0.001 0.000 0.271 145 N C -0.339 175.204 175.510 0.054 0.000 1.194 145 N CA -0.133 52.855 53.050 -0.103 0.000 0.964 145 N CB 1.465 39.767 38.487 -0.308 0.000 1.126 145 N HN 0.875 nan 8.380 nan 0.000 0.452 146 G N 0.575 109.439 108.800 0.107 0.000 2.461 146 G HA2 0.561 4.520 3.960 -0.001 0.000 0.323 146 G HA3 0.561 4.520 3.960 -0.001 0.000 0.323 146 G C -1.073 173.913 174.900 0.144 0.000 1.229 146 G CA -0.350 44.828 45.100 0.130 0.000 0.941 146 G HN 0.269 nan 8.290 nan 0.000 0.477 147 L N 1.518 122.817 121.223 0.127 0.000 2.325 147 L HA 0.497 4.836 4.340 -0.001 0.000 0.281 147 L C 0.501 177.383 176.870 0.020 0.000 1.004 147 L CA -0.750 54.121 54.840 0.051 0.000 0.823 147 L CB 1.814 43.867 42.059 -0.011 0.000 1.236 147 L HN 0.541 nan 8.230 nan 0.000 0.415 148 R N 3.177 123.676 120.500 -0.002 0.000 2.296 148 R HA 0.140 4.479 4.340 -0.001 0.000 0.327 148 R C -0.974 175.303 176.300 -0.038 0.000 1.137 148 R CA -0.630 55.468 56.100 -0.002 0.000 1.020 148 R CB 0.153 30.447 30.300 -0.010 0.000 1.110 148 R HN 0.563 nan 8.270 nan 0.000 0.499 149 Y N 3.870 124.084 120.300 -0.145 0.000 2.717 149 Y HA -0.089 4.460 4.550 -0.002 0.000 0.330 149 Y C -0.391 175.428 175.900 -0.134 0.000 1.217 149 Y CA 0.846 58.815 58.100 -0.219 0.000 1.506 149 Y CB 0.408 38.708 38.460 -0.267 0.000 1.268 149 Y HN 0.531 nan 8.280 nan 0.000 0.561 150 D N 6.275 126.119 120.400 -0.926 0.000 2.936 150 D HA 0.148 4.788 4.640 -0.001 0.000 0.238 150 D C 0.486 176.261 176.300 -0.874 0.000 1.248 150 D CA -0.595 52.995 54.000 -0.683 0.000 0.903 150 D CB 1.448 42.059 40.800 -0.316 0.000 1.544 150 D HN 0.826 nan 8.370 nan 0.000 0.543 151 R N 2.365 122.492 120.500 -0.622 0.000 2.170 151 R HA -0.163 4.176 4.340 -0.001 0.000 0.242 151 R C 1.578 177.762 176.300 -0.192 0.000 1.145 151 R CA 1.634 57.541 56.100 -0.322 0.000 0.984 151 R CB 0.300 30.585 30.300 -0.025 0.000 0.869 151 R HN 0.584 nan 8.270 nan 0.000 0.455 152 E N -1.171 118.923 120.200 -0.178 0.000 2.132 152 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 152 E C 1.257 177.784 176.600 -0.121 0.000 0.951 152 E CA 1.342 57.677 56.400 -0.107 0.000 0.843 152 E CB 0.288 29.946 29.700 -0.071 0.000 0.807 152 E HN 0.412 nan 8.360 nan 0.000 0.467 153 T N -1.263 113.199 114.554 -0.154 0.000 3.022 153 T HA 0.157 4.506 4.350 -0.001 0.000 0.250 153 T C 0.523 175.133 174.700 -0.149 0.000 1.060 153 T CA -0.264 61.761 62.100 -0.125 0.000 1.013 153 T CB 0.524 69.332 68.868 -0.099 0.000 0.982 153 T HN 0.049 nan 8.240 nan 0.000 0.508 154 L N 3.190 124.271 121.223 -0.236 0.000 2.457 154 L HA 0.484 4.823 4.340 -0.001 0.000 0.259 154 L C -1.061 175.580 176.870 -0.381 0.000 1.377 154 L CA -0.703 53.992 54.840 -0.242 0.000 0.887 154 L CB 0.734 42.671 42.059 -0.204 0.000 1.085 154 L HN 0.318 nan 8.230 nan 0.000 0.509 155 N N -0.317 118.218 118.700 -0.275 0.000 2.538 155 N HA 0.324 5.064 4.740 -0.001 0.000 0.292 155 N C 0.751 176.237 175.510 -0.041 0.000 1.262 155 N CA -0.452 52.460 53.050 -0.230 0.000 0.976 155 N CB 0.161 38.602 38.487 -0.076 0.000 1.161 155 N HN 0.336 nan 8.380 nan 0.000 0.598 156 W N -0.847 120.619 121.300 0.276 0.000 2.335 156 W HA 0.006 4.665 4.660 -0.002 0.000 0.311 156 W C -0.782 175.786 176.519 0.081 0.000 1.213 156 W CA 1.113 58.566 57.345 0.180 0.000 1.274 156 W CB -1.359 28.204 29.460 0.171 0.000 1.148 156 W HN 0.518 nan 8.180 nan 0.000 0.498 157 P HA -0.234 nan 4.420 nan 0.000 0.215 157 P C 1.505 178.861 177.300 0.093 0.000 1.153 157 P CA 2.065 65.260 63.100 0.158 0.000 0.853 157 P CB -0.261 31.509 31.700 0.117 0.000 0.788 158 M N -1.777 117.854 119.600 0.051 0.000 2.117 158 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 158 M C 2.123 178.413 176.300 -0.015 0.000 1.065 158 M CA 1.771 57.072 55.300 0.001 0.000 1.114 158 M CB -0.840 31.736 32.600 -0.039 0.000 1.361 158 M HN -0.114 nan 8.290 nan 0.000 0.408 159 I N -0.002 120.554 120.570 -0.024 0.000 2.226 159 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 159 I C 2.631 178.740 176.117 -0.012 0.000 1.100 159 I CA 1.427 62.689 61.300 -0.063 0.000 1.374 159 I CB -0.959 36.963 38.000 -0.129 0.000 1.057 159 I HN 0.376 nan 8.210 nan 0.000 0.413 160 G N 0.160 109.011 108.800 0.086 0.000 2.442 160 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 160 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 160 G C 1.556 176.477 174.900 0.035 0.000 1.141 160 G CA 1.022 46.165 45.100 0.073 0.000 0.763 160 G HN 0.490 nan 8.290 nan 0.000 0.554 161 E N -0.162 120.056 120.200 0.029 0.000 2.028 161 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 161 E C 2.395 179.000 176.600 0.008 0.000 0.984 161 E CA 1.029 57.442 56.400 0.021 0.000 0.800 161 E CB -0.283 29.429 29.700 0.020 0.000 0.758 161 E HN 0.567 nan 8.360 nan 0.000 0.448 162 Q N 0.328 120.117 119.800 -0.018 0.000 2.096 162 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 162 Q C 2.130 178.108 176.000 -0.035 0.000 0.982 162 Q CA 1.455 57.238 55.803 -0.032 0.000 0.850 162 Q CB -0.015 28.683 28.738 -0.066 0.000 0.901 162 Q HN 0.378 nan 8.270 nan 0.000 0.422 163 L N 0.234 121.406 121.223 -0.085 0.000 2.599 163 L HA 0.031 4.370 4.340 -0.001 0.000 0.230 163 L C 1.597 178.547 176.870 0.134 0.000 1.141 163 L CA 1.004 55.799 54.840 -0.075 0.000 0.877 163 L CB -0.067 41.769 42.059 -0.372 0.000 1.009 163 L HN 0.355 nan 8.230 nan 0.000 0.447 164 T N -4.293 110.318 114.554 0.094 0.000 3.044 164 T HA 0.071 4.420 4.350 -0.001 0.000 0.260 164 T C 0.925 175.669 174.700 0.074 0.000 1.019 164 T CA -0.455 61.713 62.100 0.113 0.000 0.921 164 T CB 0.182 69.105 68.868 0.093 0.000 1.053 164 T HN 0.102 nan 8.240 nan 0.000 0.533 165 R N 1.685 122.222 120.500 0.062 0.000 2.585 165 R HA 0.251 4.590 4.340 -0.001 0.000 0.275 165 R C -0.151 176.180 176.300 0.053 0.000 1.018 165 R CA 0.168 56.298 56.100 0.049 0.000 1.072 165 R CB 0.407 30.733 30.300 0.043 0.000 0.953 165 R HN 0.340 nan 8.270 nan 0.000 0.419 166 R N 0.000 120.524 120.500 0.040 0.000 2.786 166 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 166 R CA 0.000 56.121 56.100 0.035 0.000 0.921 166 R CB 0.000 30.317 30.300 0.027 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535