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 2crv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGYPI GEASILATFT VTEGKKKIPV ADCRVQKGQL ERHKKFKLIR DATA SEQUENCE NGQVIWKGSL TSLKHHKDDI SVIKTGMDCG LSLDEEKVEF KPGDQVICYE DATA SEQUENCE ENKVPTKTSW DPGFSGPSSG 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 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 174.884 174.900 -0.026 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 S N 2.027 117.712 115.700 -0.025 0.000 2.525 2 S HA -0.013 4.439 4.470 -0.030 0.000 0.285 2 S C -0.473 174.102 174.600 -0.042 0.000 1.283 2 S CA 0.062 58.244 58.200 -0.031 0.000 1.072 2 S CB 0.552 63.737 63.200 -0.025 0.000 0.867 2 S HN -0.119 8.178 8.310 -0.022 0.000 0.492 3 S N 5.544 121.212 115.700 -0.053 0.000 2.420 3 S HA 0.087 4.515 4.470 -0.070 0.000 0.313 3 S C -0.022 174.513 174.600 -0.108 0.000 1.079 3 S CA 0.065 58.221 58.200 -0.073 0.000 1.104 3 S CB 0.026 63.187 63.200 -0.066 0.000 0.969 3 S HN 0.138 8.419 8.310 -0.048 0.000 0.471 4 G N 5.665 114.378 108.800 -0.144 0.000 3.153 4 G HA2 -0.272 3.458 3.960 -0.384 0.000 0.686 4 G HA3 -0.272 3.510 3.960 -0.298 0.000 0.686 4 G C -1.524 173.281 174.900 -0.157 0.000 0.995 4 G CA -0.584 44.362 45.100 -0.255 0.000 0.783 4 G HN 0.114 8.334 8.290 -0.115 0.000 0.551 5 S N 0.778 116.410 115.700 -0.113 0.000 2.655 5 S HA 0.054 4.514 4.470 -0.017 0.000 0.265 5 S C 0.155 174.742 174.600 -0.022 0.000 1.240 5 S CA -0.855 57.340 58.200 -0.009 0.000 0.986 5 S CB 1.652 64.906 63.200 0.091 0.000 0.985 5 S HN -0.062 8.172 8.310 -0.127 0.000 0.562 6 S N 2.244 117.950 115.700 0.010 0.000 2.414 6 S HA -0.086 4.386 4.470 0.003 0.000 0.290 6 S C -0.806 173.822 174.600 0.047 0.000 1.160 6 S CA 0.724 58.936 58.200 0.019 0.000 1.069 6 S CB -0.543 62.672 63.200 0.025 0.000 1.012 6 S HN 0.270 8.590 8.310 0.017 0.000 0.510 7 G N 4.377 113.210 108.800 0.055 0.000 2.562 7 G HA2 0.198 4.356 3.960 0.135 0.000 0.190 7 G HA3 0.198 4.168 3.960 0.017 0.000 0.190 7 G C -2.662 172.335 174.900 0.161 0.000 1.196 7 G CA 0.210 45.359 45.100 0.082 0.000 0.986 7 G HN -0.355 7.956 8.290 0.034 0.000 0.512 8 Y N -4.595 115.742 120.300 0.062 0.000 2.604 8 Y HA 0.436 4.992 4.550 0.009 0.000 0.331 8 Y C -3.181 172.757 175.900 0.062 0.000 1.158 8 Y CA -2.996 55.124 58.100 0.032 0.000 1.056 8 Y CB 0.085 38.549 38.460 0.006 0.000 1.330 8 Y HN -0.268 7.792 8.280 -0.367 0.000 0.457 9 P HA 0.228 4.698 4.420 0.082 0.000 0.281 9 P C -1.600 175.821 177.300 0.202 0.000 1.252 9 P CA 0.028 63.207 63.100 0.132 0.000 0.778 9 P CB 0.718 32.475 31.700 0.095 0.000 0.895 10 I N 0.902 121.515 120.570 0.072 0.000 2.333 10 I HA 0.004 4.328 4.170 0.257 0.000 0.246 10 I C 0.338 176.499 176.117 0.073 0.000 1.106 10 I CA 1.626 62.986 61.300 0.101 0.000 1.411 10 I CB 0.637 38.629 38.000 -0.014 0.000 1.082 10 I HN 0.789 8.862 8.210 -0.025 0.122 0.420 11 G N -4.004 104.818 108.800 0.037 0.000 2.733 11 G HA2 0.216 4.248 3.960 0.047 0.000 0.297 11 G HA3 0.216 4.328 3.960 0.038 -0.130 0.297 11 G C -3.116 171.812 174.900 0.047 0.000 1.452 11 G CA 0.123 45.247 45.100 0.041 0.000 0.940 11 G HN -0.890 7.406 8.290 0.010 0.000 0.547 12 E N 2.414 122.645 120.200 0.052 0.000 2.175 12 E HA 0.533 5.057 4.350 0.071 -0.132 0.278 12 E C -1.744 174.895 176.600 0.065 0.000 0.969 12 E CA -1.282 55.155 56.400 0.061 0.000 0.796 12 E CB 2.616 32.347 29.700 0.052 0.000 1.104 12 E HN -0.256 8.132 8.360 0.046 0.000 0.395 13 A N 4.857 127.726 122.820 0.082 0.000 2.371 13 A HA 0.506 4.862 4.320 0.060 0.000 0.311 13 A C -1.946 175.682 177.584 0.073 0.000 1.068 13 A CA -1.412 50.671 52.037 0.076 0.000 0.744 13 A CB 3.241 22.296 19.000 0.091 0.000 1.239 13 A HN 0.521 8.621 8.150 0.098 0.108 0.435 14 S N 2.380 118.114 115.700 0.056 0.000 2.549 14 S HA 0.396 4.903 4.470 0.062 0.000 0.297 14 S C -0.852 173.773 174.600 0.041 0.000 1.115 14 S CA -1.148 57.084 58.200 0.052 0.000 1.059 14 S CB 2.048 65.275 63.200 0.045 0.000 1.046 14 S HN -0.102 8.238 8.310 0.050 0.000 0.506 15 I N 4.007 124.601 120.570 0.040 0.000 2.337 15 I HA -0.080 4.247 4.170 -0.004 -0.158 0.291 15 I C 0.526 176.657 176.117 0.024 0.000 1.046 15 I CA 0.326 61.636 61.300 0.018 0.000 1.324 15 I CB -0.202 37.811 38.000 0.022 0.000 1.409 15 I HN -0.140 8.102 8.210 0.053 0.000 0.494 16 L N 8.754 129.989 121.223 0.021 0.000 2.253 16 L HA 0.101 4.461 4.340 0.034 0.000 0.205 16 L C -0.035 176.856 176.870 0.035 0.000 1.078 16 L CA 1.025 55.885 54.840 0.033 0.000 0.805 16 L CB 0.534 42.619 42.059 0.043 0.000 0.963 16 L HN 0.327 8.566 8.230 0.014 0.000 0.459 17 A N -3.754 119.080 122.820 0.024 0.000 2.587 17 A HA 0.481 4.827 4.320 0.043 0.000 0.293 17 A C -2.399 175.159 177.584 -0.044 0.000 1.087 17 A CA -0.396 51.664 52.037 0.038 0.000 0.692 17 A CB 2.691 21.753 19.000 0.104 0.000 1.291 17 A HN -0.533 7.619 8.150 0.003 0.000 0.407 18 T N -2.168 112.373 114.554 -0.022 0.000 2.971 18 T HA 0.451 4.535 4.350 -0.444 0.000 0.304 18 T C -1.310 173.374 174.700 -0.027 0.000 1.038 18 T CA -1.575 60.427 62.100 -0.163 0.000 1.007 18 T CB 1.674 70.516 68.868 -0.044 0.000 1.055 18 T HN -0.119 8.153 8.240 0.054 0.000 0.451 19 F N 0.367 120.284 119.950 -0.055 0.000 2.789 19 F HA 0.481 5.001 4.527 -0.011 0.000 0.319 19 F C -2.662 173.112 175.800 -0.043 0.000 1.168 19 F CA -1.667 56.311 58.000 -0.038 0.000 0.934 19 F CB 1.136 40.104 39.000 -0.053 0.000 1.375 19 F HN 0.582 8.338 8.300 -0.906 0.000 0.480 20 T N 1.416 116.192 114.554 0.369 0.000 2.942 20 T HA 0.228 4.821 4.350 0.149 -0.153 0.289 20 T C -1.321 173.528 174.700 0.249 0.000 1.044 20 T CA -1.042 61.193 62.100 0.226 0.000 1.023 20 T CB 1.910 70.849 68.868 0.117 0.000 1.123 20 T HN -0.008 8.432 8.240 0.335 0.000 0.512 21 V N -1.791 118.209 119.914 0.145 0.000 3.040 21 V HA 0.632 4.786 4.120 0.056 0.000 0.312 21 V C -1.765 174.353 176.094 0.040 0.000 1.115 21 V CA -2.855 59.496 62.300 0.085 0.000 0.998 21 V CB 3.520 35.404 31.823 0.103 0.000 1.042 21 V HN 0.998 9.125 8.190 0.103 0.126 0.433 22 T N 3.072 117.635 114.554 0.015 0.000 2.823 22 T HA 0.457 4.988 4.350 0.012 -0.174 0.279 22 T C -0.742 173.959 174.700 0.002 0.000 0.998 22 T CA -1.027 61.077 62.100 0.007 0.000 0.994 22 T CB 1.517 70.384 68.868 -0.001 0.000 0.960 22 T HN -0.031 8.211 8.240 0.003 0.000 0.448 23 E N 5.917 126.118 120.200 0.002 0.000 2.502 23 E HA 0.171 4.519 4.350 -0.003 0.000 0.261 23 E C 0.353 176.952 176.600 -0.001 0.000 0.974 23 E CA -0.040 56.360 56.400 -0.001 0.000 0.795 23 E CB 0.948 30.648 29.700 0.000 0.000 1.385 23 E HN 0.007 8.370 8.360 0.004 0.000 0.400 24 G N 5.858 114.657 108.800 -0.003 0.000 2.708 24 G HA2 -0.406 3.552 3.960 -0.004 0.000 0.229 24 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.229 24 G C -0.130 174.768 174.900 -0.002 0.000 1.236 24 G CA 1.675 46.774 45.100 -0.003 0.000 0.749 24 G HN 0.538 8.825 8.290 -0.005 0.000 0.515 25 K N -1.424 118.975 120.400 -0.000 0.000 2.813 25 K HA -0.062 4.258 4.320 -0.001 0.000 0.172 25 K C -0.036 176.565 176.600 0.003 0.000 2.133 25 K CA -0.356 55.931 56.287 0.000 0.000 1.411 25 K CB 1.366 33.867 32.500 0.000 0.000 2.404 25 K HN -0.108 8.049 8.250 0.001 0.094 0.565 26 K N 1.390 121.792 120.400 0.004 0.000 2.229 26 K HA -0.059 4.265 4.320 0.007 0.000 0.250 26 K C -1.495 175.111 176.600 0.009 0.000 1.016 26 K CA 0.996 57.287 56.287 0.006 0.000 0.866 26 K CB 0.792 33.296 32.500 0.006 0.000 1.028 26 K HN -0.029 8.223 8.250 0.003 0.000 0.514 27 K N -0.565 119.843 120.400 0.013 0.000 2.575 27 K HA 0.566 5.063 4.320 0.020 -0.164 0.236 27 K C -0.759 175.855 176.600 0.023 0.000 0.976 27 K CA -1.102 55.197 56.287 0.020 0.000 0.985 27 K CB 0.328 32.842 32.500 0.022 0.000 1.198 27 K HN 0.096 8.354 8.250 0.012 0.000 0.464 28 I N 3.369 123.952 120.570 0.022 0.000 2.342 28 I HA 0.358 4.538 4.170 0.016 0.000 0.291 28 I C -1.681 174.452 176.117 0.027 0.000 1.010 28 I CA -2.901 58.409 61.300 0.017 0.000 1.308 28 I CB 0.818 38.819 38.000 0.002 0.000 1.400 28 I HN 0.214 8.437 8.210 0.022 0.000 0.488 29 P HA 0.049 4.493 4.420 0.040 0.000 0.278 29 P C -1.565 175.671 177.300 -0.107 0.000 1.238 29 P CA -0.625 62.498 63.100 0.039 0.000 0.794 29 P CB 0.537 32.333 31.700 0.161 0.000 0.955 30 V N 0.452 120.181 119.914 -0.308 0.000 2.962 30 V HA 0.254 4.169 4.120 -0.559 -0.131 0.313 30 V C -1.520 173.917 176.094 -1.095 0.000 1.099 30 V CA -1.846 60.071 62.300 -0.640 0.000 0.971 30 V CB 4.724 36.275 31.823 -0.454 0.000 1.028 30 V HN 0.934 8.846 8.190 -0.262 0.121 0.430 31 A N 3.468 125.614 122.820 -1.122 0.000 2.332 31 A HA 0.398 4.152 4.320 -0.943 0.000 0.300 31 A C -2.270 174.948 177.584 -0.609 0.000 1.153 31 A CA -1.462 49.958 52.037 -1.028 0.000 0.764 31 A CB 2.539 20.672 19.000 -1.446 0.000 1.174 31 A HN 0.414 8.024 8.150 -0.900 0.000 0.467 32 D N 5.708 125.827 120.400 -0.468 0.000 2.316 32 D HA 0.582 5.309 4.640 -0.122 -0.159 0.245 32 D C -0.387 175.866 176.300 -0.078 0.000 1.171 32 D CA 0.138 54.040 54.000 -0.162 0.000 0.856 32 D CB 1.732 42.545 40.800 0.022 0.000 1.090 32 D HN -0.120 7.935 8.370 -0.525 0.000 0.476 33 C N 2.318 121.599 119.300 -0.033 0.000 2.712 33 C HA 0.883 5.452 4.460 0.007 -0.104 0.308 33 C C -2.027 172.984 174.990 0.035 0.000 1.201 33 C CA -3.027 55.992 59.018 0.003 0.000 1.554 33 C CB 3.921 31.661 27.740 0.001 0.000 2.117 33 C HN 0.255 8.472 8.230 -0.022 0.000 0.480 34 R N 1.894 122.419 120.500 0.041 0.000 2.265 34 R HA 0.315 4.682 4.340 0.046 0.000 0.328 34 R C 0.106 176.429 176.300 0.038 0.000 0.969 34 R CA -2.092 54.035 56.100 0.044 0.000 0.832 34 R CB 1.439 31.767 30.300 0.047 0.000 1.139 34 R HN 0.297 8.591 8.270 0.039 0.000 0.457 35 V N 8.755 128.689 119.914 0.032 0.000 2.452 35 V HA -0.328 3.817 4.120 0.042 0.000 0.286 35 V C -0.113 175.998 176.094 0.027 0.000 0.995 35 V CA 2.225 64.544 62.300 0.031 0.000 1.116 35 V CB -0.707 31.128 31.823 0.020 0.000 0.954 35 V HN 0.048 8.254 8.190 0.026 0.000 0.473 36 Q N 8.066 127.885 119.800 0.032 0.000 2.250 36 Q HA -0.003 4.353 4.340 0.026 0.000 0.200 36 Q C 0.038 176.052 176.000 0.024 0.000 0.941 36 Q CA 1.482 57.301 55.803 0.028 0.000 0.872 36 Q CB 1.139 29.895 28.738 0.030 0.000 0.965 36 Q HN 0.052 8.345 8.270 0.038 0.000 0.480 37 K N -2.276 118.140 120.400 0.026 0.000 2.543 37 K HA 0.285 4.615 4.320 0.017 0.000 0.255 37 K C -1.242 175.373 176.600 0.025 0.000 0.934 37 K CA -0.251 56.050 56.287 0.022 0.000 0.810 37 K CB 3.191 35.704 32.500 0.021 0.000 1.315 37 K HN -0.738 7.531 8.250 0.032 0.000 0.433 38 G N 3.367 112.178 108.800 0.019 0.000 2.553 38 G HA2 -0.415 3.555 3.960 0.017 0.000 0.242 38 G HA3 -0.415 3.703 3.960 0.030 -0.140 0.242 38 G C -2.816 172.096 174.900 0.019 0.000 1.277 38 G CA -0.033 45.080 45.100 0.021 0.000 0.910 38 G HN 0.184 8.482 8.290 0.014 0.000 0.576 39 Q N -2.014 117.801 119.800 0.024 0.000 2.626 39 Q HA 0.411 4.828 4.340 0.020 -0.066 0.300 39 Q C -1.463 174.565 176.000 0.047 0.000 0.988 39 Q CA -1.729 54.088 55.803 0.024 0.000 0.761 39 Q CB 3.955 32.699 28.738 0.010 0.000 1.494 39 Q HN -0.156 8.131 8.270 0.028 0.000 0.439 40 L N -0.920 120.347 121.223 0.073 0.000 2.325 40 L HA 0.360 4.780 4.340 0.134 0.000 0.281 40 L C -1.668 175.300 176.870 0.163 0.000 1.004 40 L CA -0.831 54.105 54.840 0.159 0.000 0.823 40 L CB 2.120 44.327 42.059 0.246 0.000 1.236 40 L HN 0.116 8.376 8.230 0.050 0.000 0.415 41 E N 3.530 123.843 120.200 0.189 0.000 2.133 41 E HA 0.218 4.757 4.350 0.130 -0.111 0.274 41 E C -0.447 176.343 176.600 0.318 0.000 0.930 41 E CA -1.143 55.363 56.400 0.176 0.000 0.770 41 E CB 2.067 31.821 29.700 0.089 0.000 1.104 41 E HN 0.390 8.835 8.360 0.141 0.000 0.403 42 R N 7.555 128.191 120.500 0.225 0.000 3.206 42 R HA -0.072 4.386 4.340 0.195 0.000 0.209 42 R C -0.976 175.477 176.300 0.255 0.000 1.632 42 R CA 0.685 56.900 56.100 0.192 0.000 1.234 42 R CB -2.017 28.336 30.300 0.089 0.000 1.270 42 R HN 0.596 8.958 8.270 0.154 0.000 0.665 43 H N 1.265 120.453 119.070 0.198 0.000 1.795 43 H HA -0.114 4.501 4.556 0.100 0.000 0.117 43 H C -0.856 174.548 175.328 0.128 0.000 1.132 43 H CA 1.294 57.414 56.048 0.121 0.000 0.513 43 H CB 1.435 31.230 29.762 0.056 0.000 0.352 43 H HN 0.582 9.115 8.280 0.464 0.025 0.221 44 K N -0.081 120.459 120.400 0.233 0.000 2.213 44 K HA -0.132 4.161 4.320 -0.045 0.000 0.243 44 K C -0.426 176.171 176.600 -0.005 0.000 1.085 44 K CA 0.650 56.915 56.287 -0.036 0.000 0.818 44 K CB 0.316 32.656 32.500 -0.265 0.000 1.106 44 K HN -0.563 7.827 8.250 0.232 0.000 0.520 45 K N -3.256 116.928 120.400 -0.360 0.000 2.139 45 K HA 0.139 4.594 4.320 0.225 0.000 0.243 45 K C -0.749 175.654 176.600 -0.328 0.000 0.983 45 K CA -0.889 55.279 56.287 -0.198 0.000 0.890 45 K CB 2.125 34.347 32.500 -0.463 0.000 1.090 45 K HN -0.577 7.310 8.250 -0.605 0.000 0.445 46 F N -3.003 117.006 119.950 0.099 0.000 2.692 46 F HA 0.623 5.486 4.527 0.243 -0.191 0.320 46 F C -1.619 174.412 175.800 0.387 0.000 1.123 46 F CA -1.931 56.252 58.000 0.306 0.000 0.961 46 F CB 5.038 44.289 39.000 0.419 0.000 1.383 46 F HN 1.140 9.577 8.300 0.471 0.146 0.483 47 K N -3.562 117.227 120.400 0.649 0.000 2.578 47 K HA 0.536 5.430 4.320 0.695 -0.156 0.269 47 K C -2.707 174.177 176.600 0.473 0.000 0.941 47 K CA -0.643 55.956 56.287 0.519 0.000 0.847 47 K CB 4.051 36.689 32.500 0.230 0.000 1.397 47 K HN -0.076 8.539 8.250 0.609 0.000 0.422 48 L N 3.136 124.632 121.223 0.456 0.000 2.265 48 L HA 0.775 5.457 4.340 0.285 -0.172 0.289 48 L C -2.093 174.886 176.870 0.182 0.000 1.033 48 L CA -1.369 53.649 54.840 0.297 0.000 0.814 48 L CB 2.536 44.750 42.059 0.258 0.000 1.203 48 L HN 0.272 8.819 8.230 0.529 0.000 0.423 49 I N 7.702 128.358 120.570 0.144 0.000 2.330 49 I HA 0.426 4.834 4.170 0.080 -0.190 0.289 49 I C -1.619 174.543 176.117 0.075 0.000 1.001 49 I CA -1.255 60.101 61.300 0.092 0.000 1.193 49 I CB 0.846 38.892 38.000 0.076 0.000 1.345 49 I HN 1.148 9.335 8.210 0.156 0.116 0.461 50 R N 7.936 128.468 120.500 0.055 0.000 2.388 50 R HA 0.301 4.671 4.340 0.050 0.000 0.314 50 R C -0.574 175.743 176.300 0.030 0.000 0.959 50 R CA -0.733 55.392 56.100 0.042 0.000 0.851 50 R CB 1.759 32.077 30.300 0.031 0.000 1.168 50 R HN 0.936 9.139 8.270 0.048 0.096 0.472 51 N N 6.358 125.075 118.700 0.029 0.000 2.984 51 N HA -0.292 4.461 4.740 0.022 0.000 0.227 51 N C -0.774 174.748 175.510 0.019 0.000 0.903 51 N CA 1.442 54.505 53.050 0.022 0.000 0.995 51 N CB -0.600 37.896 38.487 0.016 0.000 1.065 51 N HN 0.788 9.189 8.380 0.034 0.000 0.585 52 G N -5.397 103.417 108.800 0.023 0.000 2.231 52 G HA2 -0.350 3.623 3.960 0.021 0.000 0.206 52 G HA3 -0.350 3.618 3.960 0.014 0.000 0.206 52 G C -1.310 173.600 174.900 0.015 0.000 0.996 52 G CA -0.166 44.945 45.100 0.019 0.000 0.645 52 G HN 0.200 8.427 8.290 0.030 0.081 0.498 53 Q N 0.260 120.070 119.800 0.017 0.000 2.222 53 Q HA 0.182 4.526 4.340 0.006 0.000 0.252 53 Q C -1.060 174.954 176.000 0.024 0.000 0.926 53 Q CA -1.233 54.578 55.803 0.013 0.000 0.899 53 Q CB 1.896 30.639 28.738 0.008 0.000 1.250 53 Q HN -0.593 7.540 8.270 0.019 0.148 0.441 54 V N 4.873 124.799 119.914 0.019 0.000 2.546 54 V HA 0.297 4.667 4.120 0.063 -0.212 0.284 54 V C 0.415 176.533 176.094 0.039 0.000 1.050 54 V CA 0.384 62.706 62.300 0.038 0.000 0.981 54 V CB 1.229 33.062 31.823 0.017 0.000 0.990 54 V HN 0.432 8.626 8.190 0.006 0.000 0.474 55 I N 3.237 123.852 120.570 0.074 0.000 3.565 55 I HA 0.269 4.461 4.170 0.037 0.000 0.287 55 I C -0.823 175.376 176.117 0.136 0.000 1.193 55 I CA 0.017 61.358 61.300 0.068 0.000 1.402 55 I CB 1.207 39.225 38.000 0.031 0.000 1.284 55 I HN 0.468 8.745 8.210 0.112 0.000 0.454 56 W N 2.288 123.574 121.300 -0.024 0.000 2.785 56 W HA 0.202 4.856 4.660 -0.010 0.000 0.333 56 W C -2.653 173.895 176.519 0.050 0.000 1.062 56 W CA -0.449 56.894 57.345 -0.003 0.000 1.233 56 W CB 3.227 32.670 29.460 -0.028 0.000 1.413 56 W HN -0.837 7.520 8.180 0.295 0.000 0.489 57 K N 4.537 124.443 120.400 -0.822 0.000 2.541 57 K HA 0.674 4.801 4.320 -0.559 -0.142 0.250 57 K C -1.279 174.602 176.600 -1.198 0.000 0.950 57 K CA -1.308 54.518 56.287 -0.768 0.000 0.805 57 K CB 2.474 34.797 32.500 -0.295 0.000 1.166 57 K HN -0.017 7.657 8.250 -0.960 0.000 0.430 58 G N 3.283 111.403 108.800 -1.133 0.000 2.350 58 G HA2 -0.119 3.652 3.960 -0.316 0.000 0.276 58 G HA3 -0.119 3.432 3.960 -0.682 0.000 0.276 58 G C -2.580 172.251 174.900 -0.114 0.000 1.313 58 G CA 0.199 44.912 45.100 -0.645 0.000 0.903 58 G HN 0.832 8.529 8.290 -0.816 0.104 0.490 59 S N 1.220 117.042 115.700 0.203 0.000 2.578 59 S HA 0.258 5.104 4.470 0.627 0.000 0.283 59 S C 0.198 175.088 174.600 0.484 0.000 1.195 59 S CA -0.341 58.107 58.200 0.413 0.000 1.050 59 S CB 1.157 64.470 63.200 0.188 0.000 1.012 59 S HN 0.081 8.452 8.310 0.101 0.000 0.511 60 L N 0.043 121.357 121.223 0.151 0.000 2.468 60 L HA -0.115 4.136 4.340 -0.148 0.000 0.253 60 L C 1.535 178.371 176.870 -0.057 0.000 1.237 60 L CA 0.635 55.396 54.840 -0.133 0.000 0.823 60 L CB 0.524 42.279 42.059 -0.507 0.000 1.124 60 L HN 0.217 8.412 8.230 -0.058 0.000 0.504 61 T N -3.439 111.052 114.554 -0.104 0.000 3.000 61 T HA 0.055 4.390 4.350 -0.025 0.000 0.248 61 T C 0.483 175.138 174.700 -0.076 0.000 1.034 61 T CA 0.242 62.308 62.100 -0.057 0.000 1.060 61 T CB 1.149 69.993 68.868 -0.040 0.000 0.983 61 T HN 0.054 8.190 8.240 -0.173 0.000 0.482 62 S N 1.758 117.389 115.700 -0.114 0.000 2.552 62 S HA 0.224 4.650 4.470 -0.073 0.000 0.272 62 S C -2.516 172.010 174.600 -0.122 0.000 1.150 62 S CA 0.300 58.444 58.200 -0.093 0.000 0.849 62 S CB 2.533 65.696 63.200 -0.063 0.000 1.113 62 S HN -0.567 7.647 8.310 -0.160 0.000 0.458 63 L N 2.630 123.804 121.223 -0.082 0.000 2.482 63 L HA 0.556 5.011 4.340 -0.094 -0.171 0.263 63 L C -2.005 174.858 176.870 -0.012 0.000 0.957 63 L CA 0.154 54.950 54.840 -0.074 0.000 0.836 63 L CB 3.511 45.510 42.059 -0.100 0.000 1.324 63 L HN 0.317 8.515 8.230 -0.053 0.000 0.406 64 K N 2.059 122.470 120.400 0.019 0.000 2.502 64 K HA 0.446 4.804 4.320 0.062 0.000 0.257 64 K C -2.228 174.444 176.600 0.120 0.000 0.938 64 K CA -0.898 55.430 56.287 0.067 0.000 0.819 64 K CB 3.885 36.423 32.500 0.063 0.000 1.333 64 K HN -0.246 8.012 8.250 0.013 0.000 0.434 65 H N 3.492 122.558 119.070 -0.007 0.000 2.476 65 H HA 0.148 4.570 4.556 -0.222 0.000 0.256 65 H C -1.366 173.914 175.328 -0.080 0.000 1.321 65 H CA -1.219 54.750 56.048 -0.132 0.000 1.056 65 H CB -0.253 29.429 29.762 -0.135 0.000 1.643 65 H HN -0.108 8.261 8.280 0.148 0.000 0.541 66 H N -1.149 117.838 119.070 -0.138 0.000 3.532 66 H HA -0.177 4.324 4.556 -0.093 0.000 0.306 66 H C -0.862 174.381 175.328 -0.143 0.000 0.851 66 H CA -0.198 55.748 56.048 -0.168 0.000 0.926 66 H CB -0.664 28.948 29.762 -0.251 0.000 1.479 66 H HN -0.077 8.329 8.280 0.306 0.058 0.332 67 K N 1.090 121.514 120.400 0.039 0.000 4.418 67 K HA -0.419 3.908 4.320 0.012 0.000 0.285 67 K C -1.960 174.647 176.600 0.012 0.000 0.874 67 K CA 1.543 57.837 56.287 0.012 0.000 0.844 67 K CB -0.556 31.941 32.500 -0.005 0.000 1.691 67 K HN 0.372 8.648 8.250 0.044 0.000 0.433 68 D N 0.882 121.300 120.400 0.030 0.000 2.365 68 D HA -0.028 4.635 4.640 0.037 0.000 0.131 68 D C -2.131 174.207 176.300 0.062 0.000 1.072 68 D CA -0.241 53.788 54.000 0.048 0.000 1.280 68 D CB 1.187 42.031 40.800 0.073 0.000 2.399 68 D HN -0.383 8.009 8.370 0.037 0.000 0.669 69 D N 3.670 124.097 120.400 0.044 0.000 2.489 69 D HA -0.042 4.622 4.640 0.041 0.000 0.237 69 D C 0.090 176.415 176.300 0.042 0.000 1.212 69 D CA 0.424 54.447 54.000 0.039 0.000 1.058 69 D CB -0.749 40.067 40.800 0.027 0.000 1.098 69 D HN 0.189 8.579 8.370 0.035 0.000 0.509 70 I N 1.931 122.533 120.570 0.054 0.000 3.078 70 I HA 0.110 4.301 4.170 0.035 0.000 0.318 70 I C -0.805 175.331 176.117 0.032 0.000 1.016 70 I CA -1.121 60.203 61.300 0.041 0.000 1.130 70 I CB 2.128 40.152 38.000 0.039 0.000 1.397 70 I HN -0.497 7.739 8.210 0.070 0.016 0.570 71 S N 1.398 117.114 115.700 0.026 0.000 2.731 71 S HA 0.183 4.680 4.470 0.045 0.000 0.244 71 S C -0.663 173.963 174.600 0.043 0.000 1.084 71 S CA 1.146 59.370 58.200 0.040 0.000 0.877 71 S CB 0.828 64.055 63.200 0.045 0.000 0.798 71 S HN 0.056 8.376 8.310 0.017 0.000 0.496 72 V N 1.972 121.896 119.914 0.018 0.000 2.581 72 V HA 0.567 4.955 4.120 0.043 -0.243 0.303 72 V C -0.884 175.190 176.094 -0.034 0.000 1.041 72 V CA -1.691 60.616 62.300 0.012 0.000 0.907 72 V CB 2.969 34.796 31.823 0.007 0.000 0.994 72 V HN -0.549 7.644 8.190 0.005 0.000 0.442 73 I N 6.134 126.686 120.570 -0.029 0.000 2.382 73 I HA 0.244 4.308 4.170 -0.176 0.000 0.285 73 I C -0.676 175.399 176.117 -0.070 0.000 1.007 73 I CA -2.528 58.717 61.300 -0.092 0.000 1.142 73 I CB -0.262 37.696 38.000 -0.069 0.000 1.289 73 I HN 0.638 8.752 8.210 0.013 0.103 0.453 74 K N 6.837 127.175 120.400 -0.103 0.000 2.233 74 K HA 0.057 4.354 4.320 -0.038 0.000 0.239 74 K C 0.245 176.813 176.600 -0.052 0.000 1.064 74 K CA 0.556 56.805 56.287 -0.064 0.000 0.884 74 K CB 0.665 33.126 32.500 -0.065 0.000 1.166 74 K HN 0.291 8.448 8.250 -0.154 0.000 0.512 75 T N -0.060 114.477 114.554 -0.029 0.000 2.913 75 T HA -0.238 4.107 4.350 -0.008 0.000 0.297 75 T C 1.399 176.090 174.700 -0.016 0.000 1.029 75 T CA 2.018 64.110 62.100 -0.014 0.000 1.104 75 T CB -0.271 68.596 68.868 -0.002 0.000 0.964 75 T HN -0.040 8.186 8.240 -0.024 0.000 0.532 76 G N 5.635 114.433 108.800 -0.002 0.000 2.162 76 G HA2 -0.486 3.485 3.960 0.019 0.000 0.260 76 G HA3 -0.486 3.479 3.960 0.009 0.000 0.260 76 G C -0.879 174.025 174.900 0.007 0.000 0.976 76 G CA 0.248 45.353 45.100 0.008 0.000 0.655 76 G HN 0.292 8.584 8.290 0.005 0.000 0.533 77 M N 1.471 121.056 119.600 -0.025 0.000 2.238 77 M HA 0.085 4.574 4.480 0.015 0.000 0.350 77 M C -1.886 174.413 176.300 -0.002 0.000 1.138 77 M CA -0.178 55.089 55.300 -0.055 0.000 1.040 77 M CB 1.605 34.053 32.600 -0.253 0.000 1.639 77 M HN -0.877 7.336 8.290 -0.035 0.055 0.451 78 D N 3.937 124.379 120.400 0.070 0.000 2.225 78 D HA 0.417 5.097 4.640 0.066 0.000 0.248 78 D C -0.325 175.965 176.300 -0.016 0.000 1.096 78 D CA 0.269 54.299 54.000 0.050 0.000 0.863 78 D CB 1.087 41.966 40.800 0.132 0.000 1.156 78 D HN 0.359 8.820 8.370 0.152 0.000 0.450 79 C N 0.146 119.482 119.300 0.060 0.000 3.173 79 C HA 0.826 5.404 4.460 0.049 -0.089 0.310 79 C C -1.822 173.217 174.990 0.083 0.000 1.306 79 C CA -2.996 56.065 59.018 0.072 0.000 1.426 79 C CB 4.103 31.865 27.740 0.036 0.000 1.800 79 C HN 0.054 8.327 8.230 0.072 0.000 0.470 80 G N -0.636 108.206 108.800 0.069 0.000 2.544 80 G HA2 0.761 4.863 3.960 -0.146 0.000 0.313 80 G HA3 0.761 4.711 3.960 -0.017 0.000 0.313 80 G C -2.543 172.268 174.900 -0.148 0.000 1.316 80 G CA -0.589 44.473 45.100 -0.062 0.000 0.944 80 G HN 0.127 8.478 8.290 0.102 0.000 0.489 81 L N 0.505 121.564 121.223 -0.273 0.000 2.330 81 L HA 1.029 5.380 4.340 -0.244 -0.157 0.271 81 L C -1.437 175.193 176.870 -0.400 0.000 1.013 81 L CA -2.103 52.551 54.840 -0.309 0.000 0.816 81 L CB 2.665 44.526 42.059 -0.331 0.000 1.287 81 L HN -0.377 7.650 8.230 -0.339 0.000 0.435 82 S N 0.248 115.757 115.700 -0.317 0.000 2.557 82 S HA 0.399 4.685 4.470 -0.307 0.000 0.291 82 S C -1.109 173.329 174.600 -0.270 0.000 1.116 82 S CA -0.970 57.074 58.200 -0.260 0.000 0.992 82 S CB 2.131 65.231 63.200 -0.167 0.000 1.028 82 S HN -0.364 7.779 8.310 -0.278 0.000 0.484 83 L N 3.783 124.850 121.223 -0.259 0.000 2.399 83 L HA 0.117 4.082 4.340 -0.625 0.000 0.266 83 L C 0.650 177.401 176.870 -0.198 0.000 1.114 83 L CA -0.597 53.933 54.840 -0.517 0.000 0.804 83 L CB 0.920 42.321 42.059 -1.097 0.000 1.146 83 L HN 0.359 8.581 8.230 -0.012 0.000 0.451 84 D N -0.204 120.161 120.400 -0.059 0.000 2.183 84 D HA -0.273 4.370 4.640 0.004 0.000 0.203 84 D C 0.824 177.157 176.300 0.054 0.000 0.969 84 D CA 2.312 56.336 54.000 0.041 0.000 0.842 84 D CB 0.293 41.165 40.800 0.120 0.000 0.957 84 D HN 0.258 8.642 8.370 0.023 0.000 0.484 85 E N 0.171 120.426 120.200 0.091 0.000 1.979 85 E HA 0.032 4.432 4.350 0.083 0.000 0.285 85 E C 0.372 176.969 176.600 -0.005 0.000 1.188 85 E CA -1.059 55.398 56.400 0.094 0.000 1.214 85 E CB -1.417 28.425 29.700 0.237 0.000 1.210 85 E HN 0.162 8.583 8.360 0.125 0.014 0.477 86 E N 3.682 123.875 120.200 -0.011 0.000 2.236 86 E HA -0.477 3.855 4.350 -0.029 0.000 0.205 86 E C 0.437 177.007 176.600 -0.049 0.000 1.028 86 E CA 2.766 59.151 56.400 -0.025 0.000 0.827 86 E CB -0.378 29.321 29.700 -0.001 0.000 0.735 86 E HN -0.335 7.992 8.360 0.007 0.036 0.470 87 K N -1.029 119.355 120.400 -0.027 0.000 2.077 87 K HA -0.235 4.068 4.320 -0.027 0.000 0.213 87 K C 0.678 177.228 176.600 -0.083 0.000 1.051 87 K CA 1.723 57.991 56.287 -0.032 0.000 0.929 87 K CB -0.152 32.347 32.500 -0.002 0.000 0.715 87 K HN -0.132 8.099 8.250 -0.002 0.018 0.451 88 V N 0.475 120.320 119.914 -0.115 0.000 2.788 88 V HA -0.240 3.785 4.120 -0.158 0.000 0.307 88 V C -0.917 174.899 176.094 -0.463 0.000 1.069 88 V CA 1.441 63.600 62.300 -0.235 0.000 1.173 88 V CB 0.548 32.249 31.823 -0.204 0.000 0.925 88 V HN -0.154 7.909 8.190 -0.065 0.089 0.492 89 E N 2.237 122.150 120.200 -0.478 0.000 2.288 89 E HA 0.186 4.181 4.350 -0.592 0.000 0.268 89 E C -1.315 174.949 176.600 -0.558 0.000 0.885 89 E CA -1.445 54.661 56.400 -0.489 0.000 0.767 89 E CB 2.707 32.307 29.700 -0.166 0.000 1.220 89 E HN -0.177 7.980 8.360 -0.338 0.000 0.427 90 F N -1.639 118.278 119.950 -0.056 0.000 2.535 90 F HA 0.619 5.271 4.527 -0.030 -0.143 0.367 90 F C 0.244 176.022 175.800 -0.036 0.000 1.096 90 F CA -1.555 56.414 58.000 -0.052 0.000 1.088 90 F CB 2.673 41.614 39.000 -0.098 0.000 1.387 90 F HN -0.061 8.318 8.300 0.132 0.000 0.494 91 K N -5.245 115.266 120.400 0.184 0.000 2.703 91 K HA 0.228 4.602 4.320 0.089 0.000 0.285 91 K C -2.267 174.377 176.600 0.074 0.000 1.014 91 K CA -1.197 55.148 56.287 0.097 0.000 0.858 91 K CB 1.091 33.630 32.500 0.065 0.000 1.467 91 K HN -0.525 7.912 8.250 0.214 -0.059 0.383 92 P HA 0.112 4.771 4.420 0.040 -0.214 0.232 92 P C -1.162 176.163 177.300 0.042 0.000 1.738 92 P CA -0.112 63.014 63.100 0.043 0.000 0.948 92 P CB -1.806 29.917 31.700 0.038 0.000 1.943 93 G N -0.160 108.670 108.800 0.049 0.000 5.413 93 G HA2 -0.019 3.965 3.960 0.040 0.000 0.206 93 G HA3 -0.019 3.964 3.960 0.039 0.000 0.206 93 G C -1.852 173.079 174.900 0.051 0.000 0.794 93 G CA 0.519 45.645 45.100 0.044 0.000 0.751 93 G HN 0.191 8.435 8.290 0.059 0.082 0.334 94 D N -0.424 120.015 120.400 0.065 0.000 2.689 94 D HA 0.642 5.394 4.640 0.067 -0.072 0.255 94 D C -1.360 174.988 176.300 0.081 0.000 1.113 94 D CA -1.701 52.346 54.000 0.078 0.000 1.115 94 D CB 3.245 44.110 40.800 0.110 0.000 1.334 94 D HN -0.687 7.723 8.370 0.067 0.000 0.621 95 Q N -2.389 117.470 119.800 0.098 0.000 2.379 95 Q HA 0.503 5.014 4.340 0.089 -0.118 0.278 95 Q C -1.523 174.561 176.000 0.140 0.000 1.068 95 Q CA -0.740 55.123 55.803 0.100 0.000 0.816 95 Q CB 5.414 34.199 28.738 0.079 0.000 1.387 95 Q HN 0.463 8.703 8.270 0.110 0.095 0.413 96 V N 4.656 124.658 119.914 0.146 0.000 2.340 96 V HA 0.699 5.222 4.120 0.249 -0.254 0.277 96 V C -1.365 174.842 176.094 0.189 0.000 1.017 96 V CA -1.413 61.012 62.300 0.208 0.000 0.820 96 V CB 1.654 33.606 31.823 0.216 0.000 1.028 96 V HN 1.042 9.199 8.190 0.120 0.106 0.436 97 I N 6.126 126.804 120.570 0.179 0.000 2.325 97 I HA 0.235 4.597 4.170 0.093 -0.137 0.291 97 I C -0.849 175.320 176.117 0.087 0.000 1.019 97 I CA -2.679 58.694 61.300 0.121 0.000 1.302 97 I CB -0.340 37.716 38.000 0.092 0.000 1.401 97 I HN -0.087 8.242 8.210 0.198 0.000 0.485 98 C N 10.432 129.694 119.300 -0.064 0.000 2.206 98 C HA 0.474 4.719 4.460 -0.648 -0.174 0.324 98 C C -1.115 173.717 174.990 -0.264 0.000 1.120 98 C CA -2.539 56.217 59.018 -0.437 0.000 1.546 98 C CB -0.039 27.292 27.740 -0.681 0.000 2.023 98 C HN 0.050 8.266 8.230 -0.022 0.000 0.448 99 Y N 5.718 125.819 120.300 -0.331 0.000 2.568 99 Y HA 0.544 5.001 4.550 -0.320 -0.098 0.327 99 Y C -2.559 173.147 175.900 -0.324 0.000 1.163 99 Y CA -3.095 54.824 58.100 -0.301 0.000 1.219 99 Y CB 2.262 40.596 38.460 -0.211 0.000 1.308 99 Y HN -0.272 8.001 8.280 -0.012 0.000 0.503 100 E N 0.394 120.329 120.200 -0.441 0.000 2.179 100 E HA 0.362 4.381 4.350 -0.551 0.000 0.275 100 E C -1.621 174.829 176.600 -0.250 0.000 0.945 100 E CA -1.343 54.784 56.400 -0.456 0.000 0.792 100 E CB 3.436 32.897 29.700 -0.398 0.000 1.125 100 E HN -0.160 7.989 8.360 -0.352 0.000 0.397 101 E N 4.686 124.730 120.200 -0.261 0.000 2.129 101 E HA 0.201 4.604 4.350 0.088 0.000 0.268 101 E C -1.714 174.862 176.600 -0.041 0.000 0.900 101 E CA -0.441 55.931 56.400 -0.047 0.000 0.755 101 E CB 0.252 29.937 29.700 -0.024 0.000 1.117 101 E HN 0.404 8.567 8.360 -0.329 0.000 0.410 102 N N 4.761 123.458 118.700 -0.006 0.000 2.565 102 N HA -0.071 4.669 4.740 -0.001 0.000 0.328 102 N C -0.989 174.530 175.510 0.014 0.000 0.599 102 N CA 1.019 54.067 53.050 -0.003 0.000 1.240 102 N CB 1.040 39.517 38.487 -0.015 0.000 1.951 102 N HN 0.520 8.911 8.380 0.018 0.000 1.657 103 K N -1.547 118.866 120.400 0.021 0.000 2.454 103 K HA 0.305 4.645 4.320 0.034 0.000 0.279 103 K C -2.680 173.957 176.600 0.062 0.000 1.020 103 K CA -0.876 55.433 56.287 0.037 0.000 0.850 103 K CB 2.948 35.469 32.500 0.034 0.000 1.529 103 K HN -0.127 8.131 8.250 0.012 0.000 0.390 104 V N 0.083 120.041 119.914 0.074 0.000 2.735 104 V HA 0.458 4.676 4.120 0.164 0.000 0.310 104 V C -2.236 173.917 176.094 0.098 0.000 1.061 104 V CA -3.743 58.623 62.300 0.109 0.000 0.913 104 V CB 1.013 32.888 31.823 0.087 0.000 1.005 104 V HN 0.214 8.438 8.190 0.058 0.000 0.428 105 P HA 0.433 4.887 4.420 0.057 0.000 0.289 105 P C -1.589 175.731 177.300 0.033 0.000 1.299 105 P CA -0.237 62.897 63.100 0.058 0.000 0.766 105 P CB 1.205 32.912 31.700 0.012 0.000 1.226 106 T N -2.432 112.132 114.554 0.016 0.000 2.999 106 T HA -0.074 4.299 4.350 0.038 0.000 0.247 106 T C -0.927 173.789 174.700 0.026 0.000 1.012 106 T CA -0.105 62.012 62.100 0.028 0.000 1.048 106 T CB 0.373 69.260 68.868 0.031 0.000 1.020 106 T HN -0.303 7.939 8.240 0.004 0.000 0.478 107 K N 0.813 121.201 120.400 -0.020 0.000 6.357 107 K HA -0.276 3.975 4.320 -0.115 0.000 0.664 107 K C -1.593 175.026 176.600 0.032 0.000 1.803 107 K CA 0.828 57.078 56.287 -0.062 0.000 1.595 107 K CB -0.413 32.017 32.500 -0.118 0.000 1.816 107 K HN -0.234 7.995 8.250 -0.036 0.000 0.323 108 T N 1.195 115.758 114.554 0.015 0.000 3.418 108 T HA 0.270 4.753 4.350 0.221 0.000 0.315 108 T C -1.389 173.362 174.700 0.085 0.000 1.447 108 T CA -0.628 61.534 62.100 0.104 0.000 1.641 108 T CB -0.400 68.513 68.868 0.075 0.000 0.904 108 T HN 0.007 8.224 8.240 -0.037 0.000 0.640 109 S N 1.092 116.837 115.700 0.075 0.000 2.596 109 S HA 0.021 4.592 4.470 0.169 0.000 0.305 109 S C -1.648 172.885 174.600 -0.112 0.000 1.086 109 S CA -0.340 57.889 58.200 0.047 0.000 0.909 109 S CB 1.062 64.234 63.200 -0.046 0.000 1.106 109 S HN -0.398 7.918 8.310 0.010 0.000 0.450 110 W N 3.922 125.215 121.300 -0.011 0.000 2.756 110 W HA 0.280 4.934 4.660 -0.010 0.000 0.333 110 W C -1.418 175.101 176.519 -0.001 0.000 1.025 110 W CA 0.222 57.562 57.345 -0.007 0.000 1.246 110 W CB 1.097 30.553 29.460 -0.007 0.000 1.358 110 W HN 0.077 8.461 8.180 0.339 0.000 0.444 111 D N 3.419 123.907 120.400 0.147 0.000 2.521 111 D HA 0.052 4.769 4.640 0.128 0.000 0.195 111 D C -2.026 174.316 176.300 0.070 0.000 1.286 111 D CA -0.935 53.127 54.000 0.104 0.000 0.854 111 D CB 0.496 41.338 40.800 0.071 0.000 1.723 111 D HN -0.108 8.308 8.370 0.075 0.000 0.550 112 P HA 0.193 4.657 4.420 0.073 0.000 0.279 112 P C -0.945 176.417 177.300 0.103 0.000 1.282 112 P CA -0.570 62.587 63.100 0.093 0.000 0.788 112 P CB 0.878 32.644 31.700 0.110 0.000 1.139 113 G N -1.042 107.846 108.800 0.147 0.000 2.030 113 G HA2 0.401 4.441 3.960 0.133 0.000 0.309 113 G HA3 0.401 4.397 3.960 0.060 0.000 0.309 113 G C -1.536 173.478 174.900 0.190 0.000 1.668 113 G CA -0.658 44.522 45.100 0.133 0.000 0.926 113 G HN 0.423 8.814 8.290 0.169 0.000 0.652 114 F N 1.486 121.436 119.950 0.001 0.000 2.620 114 F HA 0.972 5.497 4.527 -0.003 0.000 0.320 114 F C -0.960 174.840 175.800 0.000 0.000 1.069 114 F CA -1.997 56.003 58.000 -0.000 0.000 0.953 114 F CB 2.848 41.849 39.000 0.002 0.000 1.322 114 F HN 0.359 8.696 8.300 0.062 0.000 0.479 115 S N 0.041 115.725 115.700 -0.028 0.000 2.570 115 S HA 0.479 4.758 4.470 -0.320 0.000 0.286 115 S C -1.953 172.665 174.600 0.030 0.000 1.143 115 S CA -0.432 57.689 58.200 -0.131 0.000 0.921 115 S CB 2.151 65.265 63.200 -0.144 0.000 1.108 115 S HN 0.901 9.316 8.310 0.175 0.000 0.456 116 G N 4.454 113.276 108.800 0.037 0.000 3.716 116 G HA2 0.127 4.106 3.960 0.032 0.000 0.243 116 G HA3 0.127 4.138 3.960 0.086 0.000 0.243 116 G C -2.625 172.308 174.900 0.054 0.000 3.921 116 G CA -0.427 44.707 45.100 0.057 0.000 0.492 116 G HN 0.227 8.517 8.290 0.001 0.000 0.256 117 P HA 0.363 4.804 4.420 0.035 0.000 0.277 117 P C -0.678 176.636 177.300 0.023 0.000 1.271 117 P CA -0.939 62.174 63.100 0.022 0.000 0.795 117 P CB 1.189 32.891 31.700 0.003 0.000 1.101 118 S N -0.475 115.238 115.700 0.021 0.000 2.549 118 S HA 0.256 4.737 4.470 0.019 0.000 0.297 118 S C -0.868 173.740 174.600 0.012 0.000 1.115 118 S CA -0.127 58.084 58.200 0.018 0.000 1.059 118 S CB 0.631 63.843 63.200 0.020 0.000 1.046 118 S HN -0.060 8.262 8.310 0.021 0.000 0.506 119 S N 1.543 117.249 115.700 0.011 0.000 2.607 119 S HA 0.233 4.707 4.470 0.007 0.000 0.273 119 S C -0.753 173.852 174.600 0.008 0.000 1.148 119 S CA -0.036 58.169 58.200 0.008 0.000 0.833 119 S CB 1.597 64.801 63.200 0.006 0.000 1.130 119 S HN 0.022 8.339 8.310 0.012 0.000 0.470 120 G N 0.000 108.804 108.800 0.007 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 120 G CA 0.000 45.104 45.100 0.006 0.000 0.502 120 G HN 0.000 8.293 8.290 0.006 0.000 0.925