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 1wir_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEPA HGRQHTPCLF CDRLFASAEE TFSHCKLEHQ FNIDSMVHKH DATA SEQUENCE GLEFYGYIKL INFIRLKNPT VEYMNSIYNP VPWEKDEYLK PVLEDDLLLQ DATA SEQUENCE FDVEDLYEPV STPFSSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.139 115.561 115.700 -0.001 0.000 2.353 2 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 2 S C 1.007 175.607 174.600 -0.000 0.000 1.035 2 S CA 1.074 59.273 58.200 -0.000 0.000 1.025 2 S CB 0.452 63.652 63.200 -0.000 0.000 0.902 2 S HN -0.136 8.174 8.310 -0.001 0.000 0.440 3 S N 1.650 117.350 115.700 -0.000 0.000 2.506 3 S HA -0.085 4.386 4.470 0.000 0.000 0.291 3 S C -0.576 174.024 174.600 -0.000 0.000 1.230 3 S CA 0.332 58.532 58.200 0.000 0.000 1.107 3 S CB 0.231 63.431 63.200 0.000 0.000 0.942 3 S HN -0.435 7.875 8.310 -0.000 0.000 0.502 4 G N 4.664 113.464 108.800 0.000 0.000 3.171 4 G HA2 0.161 4.121 3.960 -0.001 0.000 0.305 4 G HA3 0.161 4.121 3.960 -0.000 0.000 0.305 4 G C -1.526 173.374 174.900 0.000 0.000 1.584 4 G CA -0.206 44.894 45.100 -0.000 0.000 1.070 4 G HN 0.074 8.365 8.290 0.001 0.000 0.535 5 S N 4.238 119.939 115.700 0.001 0.000 2.707 5 S HA 0.146 4.617 4.470 0.002 0.000 0.312 5 S C -0.437 174.163 174.600 0.001 0.000 1.116 5 S CA -0.150 58.051 58.200 0.002 0.000 1.078 5 S CB 0.503 63.705 63.200 0.003 0.000 0.997 5 S HN 0.032 8.342 8.310 0.000 0.000 0.477 6 S N 6.615 122.315 115.700 -0.000 0.000 2.756 6 S HA 0.231 4.699 4.470 -0.002 0.000 0.303 6 S C -0.858 173.740 174.600 -0.003 0.000 1.135 6 S CA 0.240 58.438 58.200 -0.002 0.000 1.066 6 S CB 0.790 63.987 63.200 -0.004 0.000 1.008 6 S HN 0.185 8.495 8.310 -0.000 0.000 0.482 7 G N 3.525 112.322 108.800 -0.004 0.000 2.746 7 G HA2 0.319 4.272 3.960 -0.011 0.000 0.297 7 G HA3 0.319 4.276 3.960 -0.004 0.000 0.297 7 G C -1.195 173.698 174.900 -0.011 0.000 1.426 7 G CA 0.443 45.538 45.100 -0.008 0.000 0.989 7 G HN -0.129 8.160 8.290 -0.002 0.000 0.520 8 E N 0.039 120.226 120.200 -0.021 0.000 3.646 8 E HA 0.318 4.656 4.350 -0.020 0.000 0.211 8 E C -1.118 175.454 176.600 -0.046 0.000 1.034 8 E CA -1.638 54.746 56.400 -0.026 0.000 1.341 8 E CB -0.403 29.284 29.700 -0.022 0.000 1.202 8 E HN 0.194 8.539 8.360 -0.024 0.000 0.447 9 P HA 0.048 4.399 4.420 -0.115 0.000 0.273 9 P C -1.535 175.661 177.300 -0.173 0.000 1.250 9 P CA -0.480 62.539 63.100 -0.134 0.000 0.793 9 P CB 0.850 32.444 31.700 -0.178 0.000 1.011 10 A N 0.416 123.097 122.820 -0.231 0.000 2.355 10 A HA 0.385 4.635 4.320 -0.115 0.000 0.317 10 A C -0.936 176.482 177.584 -0.278 0.000 1.094 10 A CA -0.356 51.574 52.037 -0.178 0.000 0.764 10 A CB 2.034 20.986 19.000 -0.080 0.000 1.230 10 A HN 0.049 8.060 8.150 -0.232 0.000 0.448 11 H N 1.915 120.995 119.070 0.016 0.000 2.587 11 H HA 0.070 4.635 4.556 0.016 0.000 0.325 11 H C 0.426 175.772 175.328 0.031 0.000 1.012 11 H CA -0.658 55.403 56.048 0.022 0.000 1.213 11 H CB 1.707 31.484 29.762 0.024 0.000 1.431 11 H HN 0.265 8.578 8.280 0.055 0.000 0.492 12 G N 3.406 112.286 108.800 0.133 0.000 2.305 12 G HA2 -0.201 3.803 3.960 0.074 0.000 0.281 12 G HA3 -0.201 3.798 3.960 0.066 0.000 0.281 12 G C -0.439 174.513 174.900 0.087 0.000 1.085 12 G CA 0.650 45.803 45.100 0.087 0.000 1.211 12 G HN 0.361 8.723 8.290 0.121 0.000 0.421 13 R N 2.390 122.949 120.500 0.097 0.000 2.808 13 R HA 0.160 4.508 4.340 0.013 0.000 0.272 13 R C -1.036 175.289 176.300 0.042 0.000 0.995 13 R CA -0.968 55.170 56.100 0.064 0.000 0.917 13 R CB 3.085 33.474 30.300 0.148 0.000 1.217 13 R HN 0.060 8.397 8.270 0.112 0.000 0.471 14 Q N 3.083 122.811 119.800 -0.120 0.000 2.312 14 Q HA 0.299 4.652 4.340 0.022 0.000 0.263 14 Q C -1.612 174.170 176.000 -0.363 0.000 0.995 14 Q CA -0.700 55.037 55.803 -0.109 0.000 0.853 14 Q CB 1.917 30.611 28.738 -0.073 0.000 1.300 14 Q HN 0.380 8.531 8.270 -0.197 0.000 0.448 15 H N 1.581 120.664 119.070 0.022 0.000 2.954 15 H HA 0.394 5.271 4.556 0.039 -0.298 0.361 15 H C -0.608 174.740 175.328 0.033 0.000 1.122 15 H CA -0.173 55.890 56.048 0.026 0.000 1.217 15 H CB 3.435 33.198 29.762 0.002 0.000 1.776 15 H HN 0.162 8.511 8.280 0.115 0.000 0.533 16 T N 4.081 118.732 114.554 0.162 0.000 2.786 16 T HA 0.428 4.830 4.350 0.087 0.000 0.283 16 T C -1.680 173.121 174.700 0.168 0.000 0.992 16 T CA -3.756 58.411 62.100 0.112 0.000 0.954 16 T CB 1.721 70.614 68.868 0.042 0.000 0.934 16 T HN 0.442 8.792 8.240 0.183 0.000 0.440 17 P HA 0.157 4.775 4.420 0.170 -0.096 0.273 17 P C -0.778 176.620 177.300 0.164 0.000 1.250 17 P CA -0.930 62.254 63.100 0.140 0.000 0.793 17 P CB 1.027 32.764 31.700 0.061 0.000 1.011 18 C N -0.701 118.741 119.300 0.236 0.000 2.500 18 C HA -0.028 4.530 4.460 0.162 0.000 0.367 18 C C 1.171 176.196 174.990 0.058 0.000 1.283 18 C CA -0.046 59.109 59.018 0.228 0.000 2.456 18 C CB 1.384 29.401 27.740 0.461 0.000 2.457 18 C HN -0.066 8.389 8.230 0.247 -0.077 0.632 19 L N 0.538 121.725 121.223 -0.059 0.000 2.102 19 L HA -0.124 4.063 4.340 -0.256 0.000 0.202 19 L C 2.079 178.694 176.870 -0.425 0.000 1.076 19 L CA 1.776 56.413 54.840 -0.338 0.000 0.761 19 L CB -1.070 40.627 42.059 -0.604 0.000 0.921 19 L HN 0.572 8.812 8.230 0.017 0.000 0.444 20 F N -5.283 114.577 119.950 -0.150 0.000 2.149 20 F HA -0.002 4.359 4.527 -0.278 0.000 0.294 20 F C 1.197 176.924 175.800 -0.121 0.000 1.095 20 F CA 1.539 59.372 58.000 -0.279 0.000 1.276 20 F CB -0.081 38.483 39.000 -0.728 0.000 1.023 20 F HN -0.628 7.598 8.300 -0.123 0.000 0.480 21 C N -2.466 116.992 119.300 0.264 0.000 2.547 21 C HA 0.334 4.888 4.460 0.158 0.000 0.411 21 C C -1.023 174.071 174.990 0.173 0.000 1.424 21 C CA -2.734 56.432 59.018 0.246 0.000 1.848 21 C CB 3.098 31.081 27.740 0.405 0.000 2.062 21 C HN -0.660 7.818 8.230 0.413 0.000 0.504 22 D N 0.187 120.661 120.400 0.123 0.000 3.058 22 D HA 0.039 4.719 4.640 0.066 0.000 0.272 22 D C -0.849 175.477 176.300 0.043 0.000 1.350 22 D CA -0.008 54.032 54.000 0.067 0.000 0.863 22 D CB -0.756 40.059 40.800 0.025 0.000 1.064 22 D HN 0.043 8.485 8.370 0.121 0.000 0.488 23 R N -0.843 119.716 120.500 0.099 0.000 2.265 23 R HA 0.163 4.404 4.340 -0.165 0.000 0.319 23 R C -1.200 175.022 176.300 -0.130 0.000 1.006 23 R CA -0.861 55.194 56.100 -0.075 0.000 0.880 23 R CB 1.320 31.560 30.300 -0.100 0.000 1.077 23 R HN -0.676 7.647 8.270 0.217 0.077 0.454 24 L N 2.989 124.007 121.223 -0.342 0.000 2.350 24 L HA -0.083 4.411 4.340 0.036 -0.133 0.275 24 L C -0.657 175.901 176.870 -0.520 0.000 1.099 24 L CA -0.292 54.419 54.840 -0.217 0.000 0.808 24 L CB 1.021 42.979 42.059 -0.167 0.000 1.149 24 L HN 0.294 8.309 8.230 -0.360 0.000 0.442 25 F N -0.664 119.323 119.950 0.062 0.000 2.557 25 F HA 0.264 4.836 4.527 0.076 0.000 0.316 25 F C 0.520 176.385 175.800 0.108 0.000 1.141 25 F CA -1.107 56.934 58.000 0.068 0.000 0.922 25 F CB 2.773 41.767 39.000 -0.011 0.000 1.194 25 F HN -0.059 8.317 8.300 0.301 0.104 0.443 26 A N 5.186 128.165 122.820 0.266 0.000 1.909 26 A HA -0.314 3.808 4.320 -0.533 -0.121 0.221 26 A C 0.513 178.055 177.584 -0.069 0.000 1.223 26 A CA 2.753 54.753 52.037 -0.062 0.000 0.658 26 A CB 0.160 19.147 19.000 -0.022 0.000 0.831 26 A HN 0.681 8.993 8.150 0.270 0.000 0.462 27 S N -4.597 111.127 115.700 0.042 0.000 2.715 27 S HA 0.201 4.669 4.470 -0.004 0.000 0.307 27 S C -0.348 174.259 174.600 0.011 0.000 1.119 27 S CA -1.429 56.785 58.200 0.022 0.000 0.937 27 S CB 2.488 65.705 63.200 0.029 0.000 1.150 27 S HN -0.883 7.620 8.310 0.105 -0.129 0.521 28 A N 1.840 124.651 122.820 -0.015 0.000 1.841 28 A HA -0.090 4.036 4.320 -0.324 0.000 0.214 28 A C 1.705 179.135 177.584 -0.255 0.000 1.195 28 A CA 3.057 54.977 52.037 -0.195 0.000 0.611 28 A CB -0.705 18.288 19.000 -0.013 0.000 0.835 28 A HN 0.482 8.656 8.150 0.041 0.000 0.443 29 E N -1.955 118.300 120.200 0.092 0.000 2.164 29 E HA -0.423 4.194 4.350 0.445 0.000 0.206 29 E C 2.305 178.933 176.600 0.047 0.000 1.032 29 E CA 3.798 60.320 56.400 0.203 0.000 0.832 29 E CB -1.150 28.667 29.700 0.195 0.000 0.742 29 E HN 0.483 8.949 8.360 0.178 0.000 0.460 30 E N -2.374 117.818 120.200 -0.012 0.000 2.049 30 E HA -0.289 4.088 4.350 0.045 0.000 0.198 30 E C 2.512 178.897 176.600 -0.358 0.000 1.007 30 E CA 3.443 59.827 56.400 -0.027 0.000 0.809 30 E CB -0.592 29.204 29.700 0.161 0.000 0.749 30 E HN 0.457 8.820 8.360 0.018 0.008 0.450 31 T N 2.848 116.971 114.554 -0.717 0.000 2.595 31 T HA -0.413 2.615 4.350 -2.205 0.000 0.264 31 T C 1.649 176.108 174.700 -0.401 0.000 1.058 31 T CA 4.615 66.052 62.100 -1.104 0.000 1.166 31 T CB -0.215 68.156 68.868 -0.830 0.000 0.863 31 T HN -0.420 7.449 8.240 -0.490 0.077 0.415 32 F N 0.712 120.577 119.950 -0.141 0.000 2.045 32 F HA -0.496 4.045 4.527 0.023 0.000 0.297 32 F C 2.363 178.135 175.800 -0.046 0.000 1.114 32 F CA 2.846 60.816 58.000 -0.050 0.000 1.207 32 F CB -1.480 37.474 39.000 -0.076 0.000 0.964 32 F HN -0.554 7.277 8.300 -0.782 0.000 0.486 33 S N -0.857 114.928 115.700 0.141 0.000 2.370 33 S HA -0.464 4.050 4.470 0.074 0.000 0.226 33 S C 2.051 176.680 174.600 0.048 0.000 1.033 33 S CA 3.339 61.586 58.200 0.079 0.000 1.011 33 S CB 0.019 63.264 63.200 0.075 0.000 0.852 33 S HN -0.067 8.328 8.310 0.142 0.000 0.457 34 H N 2.518 121.537 119.070 -0.084 0.000 2.353 34 H HA -0.224 4.326 4.556 -0.010 0.000 0.300 34 H C 1.825 177.124 175.328 -0.048 0.000 1.090 34 H CA 3.509 59.513 56.048 -0.074 0.000 1.327 34 H CB -0.219 29.431 29.762 -0.187 0.000 1.383 34 H HN -0.276 7.896 8.280 -0.007 0.103 0.508 35 C N -0.756 118.354 119.300 -0.317 0.000 2.435 35 C HA -0.286 3.827 4.460 -0.578 0.000 0.279 35 C C 2.096 177.055 174.990 -0.053 0.000 1.321 35 C CA 4.623 63.539 59.018 -0.171 0.000 1.752 35 C CB -0.697 27.292 27.740 0.414 0.000 1.959 35 C HN 0.343 8.452 8.230 -0.064 0.082 0.500 36 K N -0.219 120.178 120.400 -0.006 0.000 2.288 36 K HA -0.212 4.280 4.320 0.008 -0.167 0.201 36 K C 1.822 178.396 176.600 -0.043 0.000 1.048 36 K CA 2.823 59.103 56.287 -0.011 0.000 0.956 36 K CB -0.391 32.101 32.500 -0.012 0.000 0.746 36 K HN -0.288 7.861 8.250 0.015 0.110 0.461 37 L N -1.446 119.728 121.223 -0.081 0.000 2.200 37 L HA -0.170 4.149 4.340 -0.035 0.000 0.200 37 L C 1.467 178.271 176.870 -0.110 0.000 1.072 37 L CA 2.412 57.214 54.840 -0.064 0.000 0.787 37 L CB 0.128 42.177 42.059 -0.017 0.000 0.957 37 L HN -0.717 7.279 8.230 -0.114 0.165 0.459 38 E N -1.514 118.535 120.200 -0.251 0.000 2.035 38 E HA -0.109 4.148 4.350 -0.155 0.000 0.191 38 E C 1.646 178.081 176.600 -0.274 0.000 0.966 38 E CA 1.955 58.171 56.400 -0.307 0.000 0.823 38 E CB 0.311 29.702 29.700 -0.515 0.000 0.791 38 E HN 0.170 8.312 8.360 -0.363 0.000 0.459 39 H N -2.155 116.773 119.070 -0.236 0.000 2.563 39 H HA -0.014 4.377 4.556 -0.275 0.000 0.272 39 H C -0.531 174.698 175.328 -0.164 0.000 1.005 39 H CA -0.372 55.498 56.048 -0.297 0.000 1.171 39 H CB -0.426 28.972 29.762 -0.607 0.000 1.351 39 H HN -0.256 7.518 8.280 -0.844 0.000 0.602 40 Q N -7.491 112.297 119.800 -0.021 0.000 2.385 40 Q HA -0.476 4.033 4.340 -0.009 -0.174 0.311 40 Q C -1.525 174.526 176.000 0.084 0.000 1.259 40 Q CA 0.835 56.645 55.803 0.012 0.000 0.921 40 Q CB -2.902 25.838 28.738 0.003 0.000 1.209 40 Q HN -0.537 7.649 8.270 -0.092 0.029 0.473 41 F N 0.193 120.118 119.950 -0.042 0.000 2.493 41 F HA 0.280 4.817 4.527 0.017 0.000 0.329 41 F C -2.225 173.617 175.800 0.071 0.000 1.126 41 F CA -1.437 56.575 58.000 0.020 0.000 0.937 41 F CB 2.393 41.405 39.000 0.019 0.000 1.146 41 F HN -0.331 7.944 8.300 0.192 0.140 0.442 42 N N 6.547 124.764 118.700 -0.806 0.000 2.421 42 N HA 0.141 4.613 4.740 -0.448 0.000 0.285 42 N C -0.194 174.669 175.510 -1.079 0.000 1.027 42 N CA -1.269 51.365 53.050 -0.694 0.000 0.918 42 N CB 2.468 40.745 38.487 -0.350 0.000 1.152 42 N HN 0.167 8.161 8.380 -0.644 0.000 0.485 43 I N 5.454 125.596 120.570 -0.714 0.000 2.406 43 I HA -0.262 3.647 4.170 -0.435 0.000 0.249 43 I C 0.046 175.940 176.117 -0.373 0.000 1.122 43 I CA 1.774 62.779 61.300 -0.490 0.000 1.431 43 I CB 0.291 38.003 38.000 -0.479 0.000 1.087 43 I HN 0.565 8.473 8.210 -0.502 0.000 0.424 44 D N -1.016 119.159 120.400 -0.374 0.000 2.123 44 D HA -0.280 4.212 4.640 -0.248 0.000 0.196 44 D C 2.265 178.545 176.300 -0.033 0.000 0.992 44 D CA 3.550 57.430 54.000 -0.201 0.000 0.833 44 D CB -1.375 39.346 40.800 -0.131 0.000 0.954 44 D HN 0.115 8.230 8.370 -0.426 0.000 0.455 45 S N -1.021 114.622 115.700 -0.096 0.000 2.370 45 S HA -0.311 4.184 4.470 0.042 0.000 0.226 45 S C 2.123 176.743 174.600 0.034 0.000 1.033 45 S CA 3.122 61.306 58.200 -0.025 0.000 1.011 45 S CB -0.497 62.641 63.200 -0.104 0.000 0.852 45 S HN 0.107 8.286 8.310 -0.205 0.008 0.457 46 M N 1.431 121.030 119.600 -0.002 0.000 2.065 46 M HA -0.428 4.181 4.480 0.216 0.000 0.259 46 M C 2.328 178.701 176.300 0.122 0.000 1.071 46 M CA 3.962 59.333 55.300 0.119 0.000 1.109 46 M CB -0.123 32.535 32.600 0.096 0.000 1.313 46 M HN -0.827 7.300 8.290 -0.114 0.095 0.408 47 V N -0.932 118.999 119.914 0.029 0.000 2.317 47 V HA -0.684 3.480 4.120 0.073 0.000 0.251 47 V C 1.989 178.080 176.094 -0.005 0.000 1.065 47 V CA 4.308 66.612 62.300 0.007 0.000 1.049 47 V CB -0.514 31.240 31.823 -0.115 0.000 0.651 47 V HN -0.572 7.602 8.190 -0.026 0.000 0.450 48 H N -3.099 116.010 119.070 0.066 0.000 2.403 48 H HA -0.122 4.471 4.556 0.063 0.000 0.298 48 H C 2.776 178.113 175.328 0.016 0.000 1.059 48 H CA 3.142 59.216 56.048 0.044 0.000 1.363 48 H CB -0.076 29.694 29.762 0.014 0.000 1.410 48 H HN -0.589 7.737 8.280 0.085 0.005 0.528 49 K N -0.373 120.099 120.400 0.120 0.000 1.967 49 K HA -0.171 4.127 4.320 -0.037 0.000 0.212 49 K C 1.438 177.993 176.600 -0.075 0.000 1.044 49 K CA 2.298 58.575 56.287 -0.018 0.000 0.942 49 K CB 0.417 32.884 32.500 -0.055 0.000 0.726 49 K HN 0.169 8.304 8.250 0.141 0.200 0.440 50 H N -3.172 115.973 119.070 0.125 0.000 2.607 50 H HA 0.085 4.706 4.556 0.108 0.000 0.288 50 H C -0.195 175.220 175.328 0.144 0.000 1.058 50 H CA -0.087 56.062 56.048 0.169 0.000 1.178 50 H CB -0.173 29.825 29.762 0.394 0.000 1.340 50 H HN -0.208 8.228 8.280 0.262 0.000 0.591 51 G N -1.075 107.816 108.800 0.153 0.000 2.467 51 G HA2 -0.418 3.690 3.960 0.043 0.000 0.302 51 G HA3 -0.418 3.579 3.960 0.061 0.000 0.302 51 G C -0.228 174.751 174.900 0.133 0.000 0.930 51 G CA 0.928 46.083 45.100 0.091 0.000 1.008 51 G HN -0.521 7.608 8.290 0.110 0.227 0.512 52 L N -1.905 119.432 121.223 0.190 0.000 2.615 52 L HA -0.296 4.193 4.340 0.249 0.000 0.271 52 L C 0.184 177.188 176.870 0.223 0.000 1.183 52 L CA 0.710 55.675 54.840 0.209 0.000 0.933 52 L CB -0.143 42.005 42.059 0.148 0.000 1.199 52 L HN -0.739 7.595 8.230 0.194 0.012 0.487 53 E N 1.439 121.776 120.200 0.227 0.000 2.385 53 E HA 0.072 4.574 4.350 0.253 0.000 0.254 53 E C 1.156 177.956 176.600 0.333 0.000 1.228 53 E CA -1.097 55.464 56.400 0.267 0.000 0.956 53 E CB 1.242 31.080 29.700 0.231 0.000 1.116 53 E HN -0.481 8.014 8.360 0.226 0.000 0.507 54 F N 1.687 121.759 119.950 0.204 0.000 2.053 54 F HA -0.462 4.123 4.527 0.097 0.000 0.295 54 F C 1.208 177.047 175.800 0.065 0.000 1.102 54 F CA 4.378 62.425 58.000 0.078 0.000 1.225 54 F CB 0.296 39.250 39.000 -0.075 0.000 0.961 54 F HN 0.556 9.134 8.300 0.463 0.000 0.495 55 Y N -2.570 117.800 120.300 0.116 0.000 2.220 55 Y HA -0.330 4.042 4.550 -0.297 0.000 0.291 55 Y C 2.299 178.206 175.900 0.013 0.000 1.129 55 Y CA 3.729 61.818 58.100 -0.019 0.000 1.161 55 Y CB -0.654 37.915 38.460 0.182 0.000 0.997 55 Y HN 0.033 8.601 8.280 0.479 0.000 0.522 56 G N -0.334 108.627 108.800 0.268 0.000 2.599 56 G HA2 -0.534 3.568 3.960 0.235 0.000 0.219 56 G HA3 -0.534 3.626 3.960 0.230 -0.062 0.219 56 G C 1.116 176.030 174.900 0.024 0.000 1.193 56 G CA 1.983 47.201 45.100 0.196 0.000 0.778 56 G HN -0.273 8.161 8.290 0.329 0.054 0.589 57 Y N 2.441 122.693 120.300 -0.080 0.000 2.139 57 Y HA -0.443 3.964 4.550 -0.239 0.000 0.282 57 Y C 1.813 177.597 175.900 -0.193 0.000 1.179 57 Y CA 3.364 61.359 58.100 -0.176 0.000 1.161 57 Y CB -0.167 38.206 38.460 -0.144 0.000 0.970 57 Y HN 0.048 8.456 8.280 0.213 0.000 0.511 58 I N -1.938 118.462 120.570 -0.283 0.000 2.163 58 I HA -0.720 3.154 4.170 -0.494 0.000 0.243 58 I C 1.772 177.738 176.117 -0.251 0.000 1.085 58 I CA 3.629 64.742 61.300 -0.312 0.000 1.347 58 I CB -0.488 37.447 38.000 -0.109 0.000 1.044 58 I HN -0.521 7.552 8.210 -0.072 0.094 0.408 59 K N -1.088 119.230 120.400 -0.137 0.000 2.057 59 K HA -0.390 3.971 4.320 0.068 0.000 0.207 59 K C 2.397 178.801 176.600 -0.327 0.000 1.049 59 K CA 3.530 59.777 56.287 -0.066 0.000 0.931 59 K CB -0.294 32.292 32.500 0.144 0.000 0.714 59 K HN -0.536 7.591 8.250 -0.069 0.082 0.440 60 L N -0.044 120.762 121.223 -0.695 0.000 2.042 60 L HA -0.359 3.244 4.340 -1.228 0.000 0.210 60 L C 1.432 178.041 176.870 -0.434 0.000 1.076 60 L CA 2.996 57.284 54.840 -0.919 0.000 0.749 60 L CB -0.782 40.643 42.059 -1.057 0.000 0.893 60 L HN -0.226 7.611 8.230 -0.656 0.000 0.432 61 I N -0.730 119.563 120.570 -0.462 0.000 2.110 61 I HA -0.524 3.464 4.170 -0.303 0.000 0.236 61 I C 2.333 178.315 176.117 -0.225 0.000 1.068 61 I CA 2.913 64.006 61.300 -0.345 0.000 1.333 61 I CB -1.445 36.308 38.000 -0.411 0.000 1.054 61 I HN -0.315 7.531 8.210 -0.593 0.007 0.402 62 N N -0.160 118.446 118.700 -0.157 0.000 2.137 62 N HA -0.367 4.337 4.740 -0.061 0.000 0.190 62 N C 2.270 177.753 175.510 -0.045 0.000 1.017 62 N CA 3.218 56.241 53.050 -0.044 0.000 0.859 62 N CB -0.180 38.354 38.487 0.079 0.000 1.002 62 N HN -0.379 7.891 8.380 -0.183 0.000 0.428 63 F N 1.471 121.227 119.950 -0.323 0.000 2.087 63 F HA -0.411 3.635 4.527 -0.803 0.000 0.299 63 F C 1.184 176.827 175.800 -0.262 0.000 1.100 63 F CA 3.738 61.420 58.000 -0.530 0.000 1.226 63 F CB -0.301 38.345 39.000 -0.589 0.000 0.983 63 F HN 0.400 8.521 8.300 -0.099 0.120 0.479 64 I N -1.589 118.556 120.570 -0.709 0.000 2.394 64 I HA -0.556 2.899 4.170 -1.193 0.000 0.251 64 I C 1.690 177.505 176.117 -0.504 0.000 1.136 64 I CA 3.042 63.859 61.300 -0.805 0.000 1.425 64 I CB -0.572 37.033 38.000 -0.659 0.000 1.079 64 I HN -0.650 7.364 8.210 -0.326 0.000 0.425 65 R N -2.290 118.017 120.500 -0.321 0.000 2.092 65 R HA -0.203 4.018 4.340 -0.199 0.000 0.231 65 R C 1.986 178.198 176.300 -0.148 0.000 1.119 65 R CA 2.210 58.194 56.100 -0.194 0.000 0.970 65 R CB -0.212 30.019 30.300 -0.115 0.000 0.864 65 R HN -0.611 7.356 8.270 -0.288 0.130 0.440 66 L N -0.714 120.437 121.223 -0.121 0.000 2.121 66 L HA -0.115 4.203 4.340 -0.037 0.000 0.200 66 L C 1.811 178.613 176.870 -0.112 0.000 1.077 66 L CA 2.763 57.579 54.840 -0.040 0.000 0.766 66 L CB 0.479 42.620 42.059 0.138 0.000 0.931 66 L HN 0.219 8.261 8.230 -0.138 0.105 0.452 67 K N -1.889 118.372 120.400 -0.232 0.000 2.001 67 K HA -0.169 4.062 4.320 -0.148 0.000 0.208 67 K C -0.187 176.215 176.600 -0.330 0.000 1.048 67 K CA 1.410 57.515 56.287 -0.302 0.000 0.932 67 K CB 0.376 32.549 32.500 -0.545 0.000 0.715 67 K HN 0.052 8.123 8.250 -0.297 0.000 0.437 68 N N -4.558 113.872 118.700 -0.450 0.000 2.814 68 N HA -0.161 4.482 4.740 -0.380 -0.131 0.247 68 N C -2.154 173.187 175.510 -0.282 0.000 1.089 68 N CA 0.013 52.863 53.050 -0.334 0.000 0.682 68 N CB -1.434 36.932 38.487 -0.201 0.000 0.970 68 N HN -0.560 7.349 8.380 -0.625 0.096 0.554 69 P HA -0.038 4.239 4.420 -0.238 0.000 0.296 69 P C -1.332 175.946 177.300 -0.036 0.000 1.295 69 P CA -0.594 62.365 63.100 -0.235 0.000 0.754 69 P CB 1.215 32.739 31.700 -0.294 0.000 1.311 70 T N -1.610 112.988 114.554 0.075 0.000 2.908 70 T HA 0.151 4.577 4.350 0.126 0.000 0.290 70 T C 1.323 176.131 174.700 0.180 0.000 1.034 70 T CA -2.972 59.201 62.100 0.120 0.000 1.010 70 T CB 2.358 71.264 68.868 0.064 0.000 1.068 70 T HN -0.130 8.156 8.240 0.076 0.000 0.481 71 V N 6.361 126.272 119.914 -0.005 0.000 2.250 71 V HA -0.527 3.567 4.120 -0.042 0.000 0.253 71 V C 1.658 177.817 176.094 0.109 0.000 1.065 71 V CA 3.776 66.037 62.300 -0.066 0.000 1.039 71 V CB -0.206 31.467 31.823 -0.251 0.000 0.647 71 V HN 0.645 8.741 8.190 -0.157 0.000 0.446 72 E N -1.545 118.711 120.200 0.094 0.000 2.108 72 E HA -0.462 3.945 4.350 0.096 0.000 0.203 72 E C 2.430 179.136 176.600 0.176 0.000 1.022 72 E CA 2.904 59.376 56.400 0.120 0.000 0.823 72 E CB -0.533 29.230 29.700 0.104 0.000 0.744 72 E HN -0.089 8.301 8.360 0.050 0.000 0.456 73 Y N 0.581 120.947 120.300 0.109 0.000 2.145 73 Y HA -0.214 4.415 4.550 0.132 0.000 0.286 73 Y C 2.973 178.987 175.900 0.189 0.000 1.145 73 Y CA 2.854 61.040 58.100 0.144 0.000 1.148 73 Y CB 0.116 38.666 38.460 0.149 0.000 0.981 73 Y HN -0.436 7.951 8.280 0.321 0.085 0.507 74 M N -3.217 116.611 119.600 0.380 0.000 2.146 74 M HA -0.536 4.202 4.480 0.429 0.000 0.256 74 M C 2.048 178.485 176.300 0.229 0.000 1.075 74 M CA 2.323 57.830 55.300 0.344 0.000 1.082 74 M CB -1.500 31.302 32.600 0.335 0.000 1.355 74 M HN -0.263 8.224 8.290 0.439 0.067 0.402 75 N N -2.653 116.148 118.700 0.168 0.000 2.290 75 N HA -0.126 4.706 4.740 0.154 0.000 0.179 75 N C 0.494 176.018 175.510 0.024 0.000 1.016 75 N CA 1.655 54.775 53.050 0.117 0.000 0.871 75 N CB 0.407 38.959 38.487 0.108 0.000 0.987 75 N HN -0.495 7.871 8.380 0.173 0.118 0.431 76 S N 0.123 115.801 115.700 -0.037 0.000 3.729 76 S HA 0.090 4.566 4.470 0.011 0.000 0.235 76 S C -1.056 173.405 174.600 -0.233 0.000 1.367 76 S CA -0.329 57.831 58.200 -0.065 0.000 0.907 76 S CB -1.435 61.756 63.200 -0.015 0.000 1.471 76 S HN -0.788 7.408 8.310 -0.024 0.100 0.476 77 I N 2.733 123.202 120.570 -0.169 0.000 2.828 77 I HA 0.217 4.230 4.170 -0.260 0.000 0.302 77 I C -1.791 174.235 176.117 -0.152 0.000 1.101 77 I CA 0.073 61.255 61.300 -0.196 0.000 1.031 77 I CB 3.830 41.707 38.000 -0.204 0.000 1.231 77 I HN -0.717 7.372 8.210 -0.141 0.036 0.427 78 Y N 1.353 121.591 120.300 -0.103 0.000 2.689 78 Y HA 0.113 4.667 4.550 0.007 0.000 0.333 78 Y C -2.219 173.611 175.900 -0.117 0.000 1.190 78 Y CA -1.611 56.455 58.100 -0.057 0.000 1.063 78 Y CB 4.194 42.621 38.460 -0.055 0.000 1.294 78 Y HN 0.004 8.287 8.280 0.006 0.000 0.466 79 N N 1.066 119.827 118.700 0.102 0.000 2.518 79 N HA 0.192 4.978 4.740 -0.123 -0.120 0.283 79 N C -2.058 173.451 175.510 -0.002 0.000 1.119 79 N CA -1.217 51.825 53.050 -0.014 0.000 0.983 79 N CB 0.065 38.555 38.487 0.005 0.000 1.139 79 N HN 0.062 8.565 8.380 0.205 0.000 0.465 80 P HA 0.027 4.373 4.420 -0.124 0.000 0.271 80 P C -1.727 175.428 177.300 -0.241 0.000 1.216 80 P CA 0.010 63.037 63.100 -0.122 0.000 0.771 80 P CB 0.793 32.441 31.700 -0.087 0.000 0.864 81 V N -2.449 117.183 119.914 -0.471 0.000 2.963 81 V HA 0.124 3.922 4.120 -0.784 -0.149 0.306 81 V C 0.919 176.568 176.094 -0.741 0.000 1.077 81 V CA -3.777 57.964 62.300 -0.932 0.000 1.124 81 V CB -0.818 29.806 31.823 -1.998 0.000 0.987 81 V HN -0.138 7.795 8.190 -0.428 0.000 0.487 82 P HA -0.020 4.360 4.420 -0.067 0.000 0.239 82 P C -1.548 175.601 177.300 -0.250 0.000 1.184 82 P CA 1.547 64.479 63.100 -0.281 0.000 0.760 82 P CB -0.009 31.643 31.700 -0.081 0.000 0.884 83 W N -6.808 114.228 121.300 -0.440 0.000 2.653 83 W HA 0.223 4.478 4.660 -0.676 0.000 0.391 83 W C -0.727 175.776 176.519 -0.028 0.000 0.962 83 W CA -3.121 53.948 57.345 -0.460 0.000 1.900 83 W CB -0.536 28.489 29.460 -0.726 0.000 1.176 83 W HN -0.674 6.696 8.180 -1.174 0.105 0.582 84 E N 3.405 123.554 120.200 -0.085 0.000 2.424 84 E HA -0.026 4.373 4.350 0.083 0.000 0.237 84 E C -1.019 175.663 176.600 0.138 0.000 1.381 84 E CA -0.622 55.782 56.400 0.005 0.000 1.587 84 E CB -1.539 28.079 29.700 -0.135 0.000 1.398 84 E HN -0.427 7.636 8.360 -0.241 0.152 0.439 85 K N -0.920 119.668 120.400 0.313 0.000 2.316 85 K HA 0.244 4.618 4.320 0.090 0.000 0.251 85 K C -0.201 176.495 176.600 0.160 0.000 0.934 85 K CA -1.681 54.713 56.287 0.178 0.000 0.802 85 K CB 2.162 34.684 32.500 0.036 0.000 1.171 85 K HN -0.548 7.904 8.250 0.543 0.124 0.426 86 D N 3.544 123.972 120.400 0.047 0.000 2.097 86 D HA -0.361 4.309 4.640 0.050 0.000 0.195 86 D C 1.600 177.907 176.300 0.012 0.000 0.989 86 D CA 3.499 57.515 54.000 0.027 0.000 0.827 86 D CB -0.295 40.496 40.800 -0.014 0.000 0.966 86 D HN 0.570 8.950 8.370 0.017 0.000 0.456 87 E N -0.470 119.687 120.200 -0.072 0.000 2.136 87 E HA -0.353 3.957 4.350 -0.067 0.000 0.202 87 E C 2.369 178.930 176.600 -0.065 0.000 1.019 87 E CA 2.729 59.057 56.400 -0.119 0.000 0.819 87 E CB -1.120 28.438 29.700 -0.238 0.000 0.739 87 E HN 0.556 8.861 8.360 -0.091 0.000 0.458 88 Y N -1.600 118.737 120.300 0.061 0.000 2.165 88 Y HA -0.294 4.294 4.550 0.063 0.000 0.286 88 Y C 1.556 177.485 175.900 0.049 0.000 1.155 88 Y CA 2.056 60.200 58.100 0.073 0.000 1.164 88 Y CB -0.425 38.117 38.460 0.136 0.000 0.978 88 Y HN -0.971 7.225 8.280 -0.114 0.015 0.513 89 L N -5.579 115.768 121.223 0.206 0.000 2.123 89 L HA -0.355 4.077 4.340 0.152 0.000 0.217 89 L C 0.587 177.524 176.870 0.112 0.000 1.081 89 L CA 1.972 56.897 54.840 0.143 0.000 0.772 89 L CB -0.369 41.747 42.059 0.096 0.000 0.890 89 L HN -0.344 7.908 8.230 0.207 0.102 0.437 90 K N -2.150 118.303 120.400 0.088 0.000 2.448 90 K HA 0.002 4.363 4.320 0.068 0.000 0.278 90 K C -2.107 174.530 176.600 0.062 0.000 1.009 90 K CA -1.576 54.751 56.287 0.065 0.000 0.995 90 K CB -0.152 32.371 32.500 0.040 0.000 0.917 90 K HN -0.830 7.449 8.250 0.081 0.019 0.481 91 P HA -0.087 4.524 4.420 0.024 -0.177 0.268 91 P C -0.594 176.721 177.300 0.025 0.000 1.282 91 P CA -0.271 62.848 63.100 0.032 0.000 0.880 91 P CB -0.260 31.460 31.700 0.033 0.000 0.971 92 V N 2.672 122.599 119.914 0.022 0.000 2.380 92 V HA -0.455 3.676 4.120 0.019 0.000 0.251 92 V C 0.346 176.443 176.094 0.004 0.000 1.063 92 V CA 2.970 65.278 62.300 0.014 0.000 1.055 92 V CB 0.151 31.978 31.823 0.006 0.000 0.657 92 V HN 0.696 9.317 8.190 0.025 -0.417 0.455 93 L N -3.815 117.409 121.223 0.002 0.000 2.391 93 L HA 0.296 4.638 4.340 0.003 0.000 0.266 93 L C -0.962 175.916 176.870 0.013 0.000 1.035 93 L CA -1.436 53.407 54.840 0.004 0.000 0.877 93 L CB 1.129 43.189 42.059 0.001 0.000 1.504 93 L HN -0.696 7.515 8.230 0.001 0.019 0.503 94 E N -0.173 120.037 120.200 0.016 0.000 2.191 94 E HA 0.016 4.379 4.350 0.023 0.000 0.274 94 E C -0.375 176.242 176.600 0.027 0.000 0.948 94 E CA -0.564 55.849 56.400 0.022 0.000 0.802 94 E CB 1.618 31.331 29.700 0.020 0.000 1.137 94 E HN 0.038 8.407 8.360 0.015 0.000 0.397 95 D N 2.853 123.271 120.400 0.030 0.000 2.704 95 D HA -0.341 4.320 4.640 0.035 0.000 0.232 95 D C -1.400 174.921 176.300 0.035 0.000 1.183 95 D CA 1.105 55.125 54.000 0.033 0.000 0.647 95 D CB -0.102 40.718 40.800 0.032 0.000 1.013 95 D HN 0.250 8.638 8.370 0.030 0.000 0.415 96 D N -1.800 118.620 120.400 0.034 0.000 2.363 96 D HA -0.107 4.549 4.640 0.028 0.000 0.263 96 D C 0.814 177.144 176.300 0.050 0.000 1.258 96 D CA 0.391 54.410 54.000 0.032 0.000 0.907 96 D CB 0.367 41.178 40.800 0.019 0.000 1.107 96 D HN -0.056 8.336 8.370 0.033 -0.003 0.495 97 L N 4.738 125.989 121.223 0.048 0.000 2.027 97 L HA -0.368 4.015 4.340 0.072 0.000 0.206 97 L C 1.823 178.771 176.870 0.132 0.000 1.074 97 L CA 2.646 57.527 54.840 0.069 0.000 0.745 97 L CB -0.012 42.072 42.059 0.041 0.000 0.898 97 L HN 0.254 8.505 8.230 0.035 0.000 0.433 98 L N -2.647 118.634 121.223 0.097 0.000 2.021 98 L HA -0.407 4.115 4.340 0.304 0.000 0.215 98 L C 3.011 180.091 176.870 0.351 0.000 1.074 98 L CA 2.694 57.663 54.840 0.214 0.000 0.760 98 L CB -0.887 41.215 42.059 0.072 0.000 0.889 98 L HN -0.517 7.806 8.230 0.026 -0.077 0.433 99 L N -5.035 116.291 121.223 0.172 0.000 2.127 99 L HA -0.290 4.131 4.340 0.135 0.000 0.211 99 L C 1.204 178.207 176.870 0.222 0.000 1.089 99 L CA 2.337 57.269 54.840 0.153 0.000 0.757 99 L CB -0.528 41.558 42.059 0.045 0.000 0.899 99 L HN -0.708 7.784 8.230 0.092 -0.206 0.434 100 Q N -4.011 115.906 119.800 0.195 0.000 2.172 100 Q HA -0.214 4.200 4.340 0.124 0.000 0.200 100 Q C 0.924 177.036 176.000 0.187 0.000 0.964 100 Q CA 0.799 56.695 55.803 0.154 0.000 0.855 100 Q CB 0.471 29.271 28.738 0.104 0.000 0.918 100 Q HN -0.699 7.541 8.270 0.173 0.134 0.444 101 F N 2.329 122.347 119.950 0.113 0.000 2.579 101 F HA -0.296 4.258 4.527 0.045 0.000 0.397 101 F C -1.020 174.735 175.800 -0.076 0.000 1.027 101 F CA 1.045 59.082 58.000 0.061 0.000 1.217 101 F CB 0.474 39.582 39.000 0.180 0.000 0.986 101 F HN -0.691 7.764 8.300 0.428 0.102 0.551 102 D N 7.798 127.879 120.400 -0.532 0.000 2.348 102 D HA -0.100 4.455 4.640 -0.142 0.000 0.259 102 D C 0.371 176.452 176.300 -0.364 0.000 1.296 102 D CA 1.205 54.983 54.000 -0.371 0.000 0.931 102 D CB -0.703 39.872 40.800 -0.374 0.000 1.067 102 D HN 0.040 7.926 8.370 -0.808 0.000 0.503 103 V N 4.060 123.856 119.914 -0.197 0.000 2.626 103 V HA -0.360 3.662 4.120 -0.163 0.000 0.252 103 V C 0.708 176.392 176.094 -0.684 0.000 1.067 103 V CA 2.897 64.967 62.300 -0.383 0.000 1.081 103 V CB 0.293 31.788 31.823 -0.547 0.000 0.686 103 V HN -0.209 7.894 8.190 -0.146 0.000 0.468 104 E N -0.705 119.166 120.200 -0.548 0.000 2.070 104 E HA -0.469 3.237 4.350 -1.073 0.000 0.197 104 E C 1.850 178.164 176.600 -0.477 0.000 1.004 104 E CA 3.257 59.304 56.400 -0.588 0.000 0.805 104 E CB -0.948 28.654 29.700 -0.163 0.000 0.744 104 E HN 0.109 8.262 8.360 -0.301 0.026 0.451 105 D N -1.389 118.817 120.400 -0.325 0.000 2.191 105 D HA -0.275 4.272 4.640 -0.156 0.000 0.195 105 D C 1.118 177.318 176.300 -0.166 0.000 1.003 105 D CA 2.344 56.215 54.000 -0.215 0.000 0.867 105 D CB -0.401 40.253 40.800 -0.243 0.000 0.926 105 D HN -0.479 7.694 8.370 -0.329 0.000 0.450 106 L N -4.142 116.927 121.223 -0.256 0.000 2.083 106 L HA -0.309 4.024 4.340 -0.011 0.000 0.209 106 L C 0.872 177.759 176.870 0.028 0.000 1.083 106 L CA 1.539 56.295 54.840 -0.139 0.000 0.752 106 L CB -0.001 41.892 42.059 -0.276 0.000 0.899 106 L HN -0.590 7.282 8.230 -0.372 0.135 0.433 107 Y N -2.096 118.182 120.300 -0.036 0.000 2.605 107 Y HA -0.281 4.281 4.550 0.020 0.000 0.336 107 Y C -0.242 175.674 175.900 0.026 0.000 1.111 107 Y CA -0.606 57.493 58.100 -0.002 0.000 1.422 107 Y CB -1.404 37.043 38.460 -0.021 0.000 1.193 107 Y HN -0.399 7.398 8.280 -0.606 0.119 0.526 108 E N 4.600 124.931 120.200 0.218 0.000 2.165 108 E HA 0.332 4.730 4.350 0.081 0.000 0.266 108 E C -1.723 174.928 176.600 0.085 0.000 0.889 108 E CA -3.397 53.070 56.400 0.111 0.000 0.756 108 E CB 1.986 31.731 29.700 0.075 0.000 1.131 108 E HN 0.064 8.594 8.360 0.282 0.000 0.411 109 P HA 0.050 4.495 4.420 0.040 0.000 0.269 109 P C -0.412 176.906 177.300 0.030 0.000 1.263 109 P CA -0.336 62.786 63.100 0.038 0.000 0.813 109 P CB 0.256 31.972 31.700 0.026 0.000 0.868 110 V N 7.121 127.055 119.914 0.034 0.000 2.159 110 V HA -0.094 4.050 4.120 0.040 0.000 0.296 110 V C -0.303 175.811 176.094 0.033 0.000 1.762 110 V CA 0.159 62.480 62.300 0.036 0.000 1.708 110 V CB -2.277 29.567 31.823 0.034 0.000 1.484 110 V HN 0.377 8.588 8.190 0.036 0.000 0.512 111 S N 2.273 117.991 115.700 0.030 0.000 2.444 111 S HA 0.149 4.634 4.470 0.026 0.000 0.223 111 S C 0.630 175.253 174.600 0.038 0.000 1.054 111 S CA 0.900 59.117 58.200 0.028 0.000 0.947 111 S CB 2.034 65.246 63.200 0.020 0.000 0.850 111 S HN 0.098 8.339 8.310 0.027 0.085 0.527 112 T N 5.953 120.533 114.554 0.045 0.000 2.934 112 T HA 0.059 4.443 4.350 0.056 0.000 0.306 112 T C -1.236 173.526 174.700 0.103 0.000 1.042 112 T CA -0.117 62.024 62.100 0.069 0.000 1.145 112 T CB 0.329 69.239 68.868 0.070 0.000 0.982 112 T HN -0.143 8.117 8.240 0.033 0.000 0.544 113 P HA 0.014 4.469 4.420 0.058 0.000 0.244 113 P C -0.979 176.382 177.300 0.102 0.000 1.211 113 P CA -0.203 62.942 63.100 0.075 0.000 0.760 113 P CB 0.183 31.909 31.700 0.044 0.000 0.961 114 F N 2.339 122.287 119.950 -0.004 0.000 2.395 114 F HA -0.361 4.163 4.527 -0.005 0.000 0.421 114 F C 0.016 175.812 175.800 -0.007 0.000 0.942 114 F CA -0.042 57.955 58.000 -0.005 0.000 1.107 114 F CB -0.366 38.632 39.000 -0.005 0.000 0.895 114 F HN -0.493 7.842 8.300 0.276 0.131 0.522 115 S N 2.588 117.988 115.700 -0.501 0.000 3.427 115 S HA -0.485 3.798 4.470 -0.313 0.000 0.373 115 S C -0.640 173.869 174.600 -0.151 0.000 0.973 115 S CA 0.517 58.491 58.200 -0.378 0.000 1.218 115 S CB -1.082 61.804 63.200 -0.523 0.000 0.912 115 S HN 0.295 8.262 8.310 -0.571 0.000 0.483 116 S N 2.048 117.701 115.700 -0.079 0.000 2.430 116 S HA -0.183 4.279 4.470 -0.013 0.000 0.282 116 S C 0.280 174.857 174.600 -0.037 0.000 1.186 116 S CA 0.885 59.068 58.200 -0.029 0.000 1.060 116 S CB 0.085 63.283 63.200 -0.003 0.000 0.966 116 S HN 0.030 8.288 8.310 -0.081 0.004 0.501 117 G N 5.499 114.279 108.800 -0.032 0.000 2.681 117 G HA2 -0.112 3.835 3.960 -0.022 0.000 0.232 117 G HA3 -0.112 3.827 3.960 -0.036 0.000 0.232 117 G C -2.989 171.892 174.900 -0.031 0.000 3.566 117 G CA -0.633 44.449 45.100 -0.030 0.000 0.726 117 G HN -0.141 8.133 8.290 -0.027 0.000 0.465 118 P HA 0.246 4.651 4.420 -0.025 0.000 0.272 118 P C -0.394 176.895 177.300 -0.020 0.000 1.230 118 P CA -0.729 62.359 63.100 -0.021 0.000 0.788 118 P CB 1.066 32.757 31.700 -0.015 0.000 0.949 119 S N -0.008 115.681 115.700 -0.020 0.000 3.614 119 S HA -0.200 4.260 4.470 -0.017 0.000 0.360 119 S C 0.194 174.783 174.600 -0.019 0.000 1.023 119 S CA 0.835 59.024 58.200 -0.017 0.000 1.114 119 S CB -0.324 62.868 63.200 -0.014 0.000 0.907 119 S HN 0.273 8.570 8.310 -0.020 0.000 0.470 120 S N 0.295 115.980 115.700 -0.024 0.000 2.496 120 S HA -0.017 4.440 4.470 -0.022 0.000 0.224 120 S C 0.946 175.532 174.600 -0.022 0.000 0.996 120 S CA 0.865 59.050 58.200 -0.025 0.000 0.927 120 S CB 0.446 63.627 63.200 -0.033 0.000 0.774 120 S HN 0.333 8.621 8.310 -0.027 0.005 0.524 121 G N 0.000 108.787 108.800 -0.021 0.000 5.446 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 121 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 121 G HN 0.000 8.239 8.290 -0.022 0.038 0.925