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 2ebk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAE PVQEELSVLA AIFCRPHEWE VLSRSETDGT VFRIHTKAEG DATA SEQUENCE FMDADIPLEL VFHLPVNYPS CLPGISINSE QLTRAQCVTV KEKLLEQAES DATA SEQUENCE LLSEPMVHEL VLWIQQNLRH ILSQPETG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -0.143 115.561 115.700 0.006 0.000 2.632 2 S HA 0.232 4.707 4.470 0.008 0.000 0.289 2 S C -1.130 173.474 174.600 0.008 0.000 1.115 2 S CA -0.225 57.980 58.200 0.008 0.000 0.889 2 S CB 2.138 65.344 63.200 0.010 0.000 1.116 2 S HN 0.068 8.382 8.310 0.005 0.000 0.486 3 S N 2.632 118.338 115.700 0.009 0.000 2.481 3 S HA 0.095 4.569 4.470 0.007 0.000 0.276 3 S C 0.584 175.190 174.600 0.009 0.000 1.247 3 S CA 0.041 58.246 58.200 0.008 0.000 1.053 3 S CB 0.066 63.272 63.200 0.009 0.000 0.925 3 S HN 0.066 8.381 8.310 0.010 0.000 0.491 4 G N 4.546 113.351 108.800 0.008 0.000 2.598 4 G HA2 -0.152 3.813 3.960 0.008 0.000 0.244 4 G HA3 -0.152 3.814 3.960 0.010 0.000 0.244 4 G C -1.576 173.329 174.900 0.009 0.000 1.302 4 G CA -0.482 44.623 45.100 0.009 0.000 0.903 4 G HN 0.313 8.607 8.290 0.007 0.000 0.575 5 S N 1.411 117.117 115.700 0.010 0.000 2.779 5 S HA 0.136 4.613 4.470 0.011 0.000 0.293 5 S C -0.856 173.753 174.600 0.014 0.000 1.150 5 S CA -1.072 57.135 58.200 0.011 0.000 1.057 5 S CB 0.206 63.412 63.200 0.010 0.000 1.021 5 S HN 0.073 8.390 8.310 0.011 0.000 0.485 6 S N 6.357 122.067 115.700 0.016 0.000 2.498 6 S HA 0.279 4.761 4.470 0.019 0.000 0.324 6 S C 0.025 174.638 174.600 0.021 0.000 1.071 6 S CA -0.553 57.659 58.200 0.019 0.000 1.113 6 S CB 0.890 64.103 63.200 0.022 0.000 0.976 6 S HN 0.196 8.515 8.310 0.015 0.000 0.462 7 G N 5.488 114.302 108.800 0.023 0.000 4.943 7 G HA2 0.416 4.391 3.960 0.025 0.000 0.315 7 G HA3 0.416 4.389 3.960 0.022 0.000 0.315 7 G C -0.022 174.896 174.900 0.031 0.000 1.437 7 G CA -0.158 44.957 45.100 0.025 0.000 1.027 7 G HN 0.512 8.815 8.290 0.022 0.000 0.567 8 M N -0.851 118.770 119.600 0.036 0.000 2.103 8 M HA -0.303 4.202 4.480 0.041 0.000 0.255 8 M C -0.832 175.498 176.300 0.049 0.000 1.074 8 M CA 1.234 56.560 55.300 0.044 0.000 1.090 8 M CB -0.034 32.596 32.600 0.050 0.000 1.325 8 M HN -0.319 7.992 8.290 0.035 0.000 0.403 9 A N -3.233 119.618 122.820 0.051 0.000 2.594 9 A HA 0.240 4.591 4.320 0.051 0.000 0.296 9 A C -0.486 177.128 177.584 0.050 0.000 1.056 9 A CA -0.730 51.342 52.037 0.057 0.000 0.693 9 A CB 1.764 20.813 19.000 0.082 0.000 1.278 9 A HN -0.691 7.485 8.150 0.046 0.002 0.408 10 E N 1.772 121.999 120.200 0.045 0.000 2.008 10 E HA -0.033 4.334 4.350 0.028 0.000 0.191 10 E C -0.110 176.515 176.600 0.041 0.000 0.986 10 E CA 4.163 60.584 56.400 0.035 0.000 0.807 10 E CB -1.740 27.976 29.700 0.026 0.000 0.766 10 E HN 0.565 8.952 8.360 0.045 0.000 0.450 11 P HA -0.042 4.593 4.420 0.050 -0.186 0.215 11 P C 1.608 178.966 177.300 0.098 0.000 1.157 11 P CA 2.488 65.629 63.100 0.069 0.000 0.859 11 P CB -0.231 31.514 31.700 0.075 0.000 0.786 12 V N -2.215 117.777 119.914 0.130 0.000 2.392 12 V HA -0.416 3.798 4.120 0.158 0.000 0.249 12 V C 2.140 178.281 176.094 0.078 0.000 1.059 12 V CA 3.766 66.143 62.300 0.129 0.000 1.051 12 V CB -0.458 31.441 31.823 0.126 0.000 0.658 12 V HN -0.053 8.216 8.190 0.131 0.000 0.455 13 Q N -0.347 119.489 119.800 0.060 0.000 1.994 13 Q HA -0.369 3.998 4.340 0.045 0.000 0.198 13 Q C 1.754 177.761 176.000 0.012 0.000 0.976 13 Q CA 3.353 59.179 55.803 0.038 0.000 0.828 13 Q CB -0.073 28.684 28.738 0.031 0.000 0.894 13 Q HN -0.617 7.678 8.270 0.063 0.013 0.432 14 E N -0.397 119.809 120.200 0.009 0.000 2.097 14 E HA -0.442 3.890 4.350 -0.030 0.000 0.196 14 E C 2.331 178.912 176.600 -0.032 0.000 1.000 14 E CA 3.011 59.402 56.400 -0.015 0.000 0.804 14 E CB -0.529 29.169 29.700 -0.004 0.000 0.740 14 E HN -0.382 7.992 8.360 0.022 0.000 0.454 15 E N -0.802 119.399 120.200 0.002 0.000 2.153 15 E HA -0.233 4.104 4.350 -0.021 0.000 0.194 15 E C 2.073 178.643 176.600 -0.051 0.000 0.988 15 E CA 2.158 58.557 56.400 -0.002 0.000 0.811 15 E CB -0.311 29.431 29.700 0.070 0.000 0.746 15 E HN 0.194 8.458 8.360 0.030 0.115 0.466 16 L N -2.138 119.063 121.223 -0.036 0.000 2.049 16 L HA -0.210 4.084 4.340 -0.077 0.000 0.203 16 L C 1.639 178.372 176.870 -0.227 0.000 1.074 16 L CA 2.410 57.207 54.840 -0.073 0.000 0.749 16 L CB 0.150 42.231 42.059 0.036 0.000 0.907 16 L HN -0.576 7.509 8.230 -0.003 0.143 0.439 17 S N -0.793 114.811 115.700 -0.160 0.000 2.348 17 S HA -0.323 4.002 4.470 -0.242 0.000 0.221 17 S C 2.603 177.041 174.600 -0.270 0.000 1.033 17 S CA 3.346 61.424 58.200 -0.204 0.000 1.010 17 S CB 0.126 63.258 63.200 -0.113 0.000 0.891 17 S HN 0.011 8.268 8.310 -0.089 0.000 0.442 18 V N 2.417 122.206 119.914 -0.209 0.000 2.527 18 V HA -0.413 3.596 4.120 -0.185 0.000 0.255 18 V C 0.847 176.739 176.094 -0.337 0.000 1.081 18 V CA 3.287 65.454 62.300 -0.221 0.000 1.092 18 V CB -0.008 31.716 31.823 -0.164 0.000 0.673 18 V HN 0.110 8.103 8.190 -0.154 0.104 0.470 19 L N -2.949 118.018 121.223 -0.427 0.000 2.131 19 L HA -0.251 3.786 4.340 -0.504 0.000 0.206 19 L C 1.135 177.659 176.870 -0.577 0.000 1.087 19 L CA 2.044 56.579 54.840 -0.508 0.000 0.767 19 L CB -0.570 41.185 42.059 -0.506 0.000 0.917 19 L HN -0.886 6.963 8.230 -0.390 0.147 0.441 20 A N -2.914 119.420 122.820 -0.810 0.000 2.186 20 A HA -0.402 3.230 4.320 -1.146 0.000 0.219 20 A C 0.533 177.897 177.584 -0.367 0.000 1.159 20 A CA 2.167 53.724 52.037 -0.799 0.000 0.680 20 A CB -0.818 17.768 19.000 -0.690 0.000 0.787 20 A HN 0.133 7.715 8.150 -0.761 0.111 0.467 21 A N -1.845 120.796 122.820 -0.298 0.000 1.878 21 A HA -0.192 4.032 4.320 -0.161 0.000 0.213 21 A C 1.511 178.985 177.584 -0.184 0.000 1.192 21 A CA 2.359 54.278 52.037 -0.198 0.000 0.619 21 A CB -0.688 18.207 19.000 -0.175 0.000 0.837 21 A HN -0.605 7.149 8.150 -0.347 0.189 0.446 22 I N -1.390 119.025 120.570 -0.259 0.000 2.151 22 I HA -0.403 3.622 4.170 -0.242 0.000 0.243 22 I C 1.340 177.240 176.117 -0.361 0.000 1.080 22 I CA 3.057 64.152 61.300 -0.342 0.000 1.339 22 I CB 0.088 37.778 38.000 -0.517 0.000 1.039 22 I HN -0.527 7.504 8.210 -0.300 0.000 0.409 23 F N -3.558 116.336 119.950 -0.094 0.000 2.220 23 F HA -0.122 4.419 4.527 0.023 0.000 0.290 23 F C -0.052 175.721 175.800 -0.044 0.000 1.080 23 F CA 2.358 60.347 58.000 -0.018 0.000 1.318 23 F CB 0.707 39.747 39.000 0.068 0.000 1.063 23 F HN -0.654 7.587 8.300 -0.097 0.000 0.498 24 C N -4.005 115.342 119.300 0.078 0.000 4.104 24 C HA -0.452 4.093 4.460 -0.049 -0.114 0.295 24 C C -1.072 173.941 174.990 0.038 0.000 1.491 24 C CA 0.045 59.064 59.018 0.002 0.000 2.053 24 C CB -1.130 26.590 27.740 -0.034 0.000 1.287 24 C HN -0.467 7.680 8.230 0.026 0.099 0.771 25 R N -1.144 119.424 120.500 0.112 0.000 2.534 25 R HA 0.379 4.686 4.340 -0.055 0.000 0.301 25 R C -1.308 175.024 176.300 0.054 0.000 0.961 25 R CA -2.966 53.153 56.100 0.033 0.000 0.871 25 R CB 1.350 31.685 30.300 0.059 0.000 1.170 25 R HN -0.534 7.822 8.270 0.213 0.042 0.446 26 P HA 0.010 4.500 4.420 0.116 0.000 0.223 26 P C -0.697 176.679 177.300 0.127 0.000 1.151 26 P CA 1.717 64.830 63.100 0.022 0.000 0.787 26 P CB 0.302 31.994 31.700 -0.013 0.000 0.788 27 H N -3.962 115.154 119.070 0.076 0.000 2.486 27 H HA 0.057 4.622 4.556 0.015 0.000 0.287 27 H C 0.726 176.087 175.328 0.056 0.000 1.010 27 H CA 0.981 57.055 56.048 0.044 0.000 1.324 27 H CB 0.589 30.373 29.762 0.037 0.000 1.446 27 H HN -0.024 8.029 8.280 -0.307 0.044 0.537 28 E N -1.051 119.262 120.200 0.189 0.000 2.122 28 E HA -0.147 4.304 4.350 0.168 0.000 0.190 28 E C -0.500 176.110 176.600 0.016 0.000 0.977 28 E CA 1.529 58.022 56.400 0.154 0.000 0.820 28 E CB 0.482 30.350 29.700 0.280 0.000 0.770 28 E HN -0.106 8.346 8.360 0.153 0.000 0.462 29 W N 0.358 121.575 121.300 -0.138 0.000 2.294 29 W HA 0.118 4.561 4.660 -0.361 0.000 0.314 29 W C -2.590 173.875 176.519 -0.090 0.000 1.044 29 W CA -0.796 56.422 57.345 -0.212 0.000 1.284 29 W CB 0.981 30.345 29.460 -0.161 0.000 1.231 29 W HN -0.069 8.141 8.180 0.230 0.108 0.419 30 E N 7.457 127.284 120.200 -0.622 0.000 2.263 30 E HA 0.174 4.279 4.350 -0.408 0.000 0.268 30 E C -2.468 173.791 176.600 -0.567 0.000 0.884 30 E CA -1.075 55.040 56.400 -0.475 0.000 0.766 30 E CB 3.771 33.355 29.700 -0.194 0.000 1.196 30 E HN -0.209 7.766 8.360 -0.642 0.000 0.416 31 V N 6.600 126.246 119.914 -0.448 0.000 2.313 31 V HA 0.239 4.260 4.120 -0.166 0.000 0.278 31 V C -0.397 175.635 176.094 -0.103 0.000 1.017 31 V CA -2.471 59.683 62.300 -0.244 0.000 0.823 31 V CB 1.331 33.033 31.823 -0.202 0.000 1.010 31 V HN 0.264 8.234 8.190 -0.365 0.000 0.443 32 L N 7.498 128.676 121.223 -0.076 0.000 1.951 32 L HA -0.230 4.072 4.340 -0.063 0.000 0.222 32 L C 0.594 177.441 176.870 -0.038 0.000 1.078 32 L CA 2.524 57.327 54.840 -0.060 0.000 0.778 32 L CB -0.123 41.895 42.059 -0.068 0.000 0.893 32 L HN 0.377 8.562 8.230 -0.076 0.000 0.436 33 S N -3.617 112.068 115.700 -0.026 0.000 2.614 33 S HA 0.204 4.672 4.470 -0.004 0.000 0.275 33 S C -1.899 172.712 174.600 0.018 0.000 1.161 33 S CA -0.149 58.045 58.200 -0.010 0.000 0.969 33 S CB 2.255 65.440 63.200 -0.025 0.000 1.059 33 S HN -0.514 7.779 8.310 -0.029 0.000 0.482 34 R N 3.140 123.663 120.500 0.039 0.000 2.561 34 R HA 0.258 4.646 4.340 0.079 0.000 0.297 34 R C -1.442 174.890 176.300 0.053 0.000 0.969 34 R CA -1.141 55.001 56.100 0.069 0.000 0.879 34 R CB 2.004 32.366 30.300 0.103 0.000 1.178 34 R HN 0.214 8.501 8.270 0.030 0.000 0.445 35 S N 4.122 119.856 115.700 0.055 0.000 2.677 35 S HA 0.349 4.842 4.470 0.039 0.000 0.304 35 S C -0.032 174.600 174.600 0.052 0.000 1.108 35 S CA -2.099 56.128 58.200 0.045 0.000 0.944 35 S CB 3.272 66.492 63.200 0.034 0.000 1.127 35 S HN 0.716 8.964 8.310 0.065 0.100 0.511 36 E N 1.721 121.947 120.200 0.044 0.000 2.001 36 E HA -0.216 4.163 4.350 0.049 0.000 0.193 36 E C 1.214 177.843 176.600 0.049 0.000 0.994 36 E CA 3.025 59.452 56.400 0.045 0.000 0.815 36 E CB -0.269 29.453 29.700 0.037 0.000 0.770 36 E HN 0.554 8.936 8.360 0.037 0.000 0.453 37 T N -3.205 111.376 114.554 0.045 0.000 3.038 37 T HA -0.043 4.340 4.350 0.054 0.000 0.244 37 T C 0.585 175.316 174.700 0.052 0.000 1.016 37 T CA 1.366 63.495 62.100 0.048 0.000 1.098 37 T CB 0.059 68.951 68.868 0.040 0.000 0.954 37 T HN -0.376 7.887 8.240 0.039 0.000 0.469 38 D N 0.975 121.402 120.400 0.044 0.000 2.315 38 D HA -0.171 4.493 4.640 0.040 0.000 0.211 38 D C 0.472 176.808 176.300 0.059 0.000 0.977 38 D CA 1.566 55.591 54.000 0.042 0.000 0.894 38 D CB 0.286 41.102 40.800 0.026 0.000 0.910 38 D HN 0.009 8.402 8.370 0.038 0.000 0.490 39 G N -4.542 104.302 108.800 0.072 0.000 2.371 39 G HA2 -0.202 3.917 3.960 0.109 0.000 0.663 39 G HA3 -0.202 3.843 3.960 0.143 0.000 0.663 39 G C -2.509 172.448 174.900 0.096 0.000 1.311 39 G CA -0.613 44.551 45.100 0.108 0.000 0.985 39 G HN -0.619 7.644 8.290 0.063 0.064 0.566 40 T N 1.938 116.572 114.554 0.134 0.000 3.031 40 T HA 0.204 4.618 4.350 0.107 0.000 0.305 40 T C -1.965 172.808 174.700 0.121 0.000 0.985 40 T CA 0.357 62.538 62.100 0.134 0.000 1.008 40 T CB 2.316 71.287 68.868 0.171 0.000 1.005 40 T HN -0.215 8.143 8.240 0.198 0.000 0.444 41 V N 7.907 127.844 119.914 0.039 0.000 2.448 41 V HA 0.396 4.395 4.120 -0.202 0.000 0.295 41 V C -1.911 174.151 176.094 -0.052 0.000 1.025 41 V CA -0.827 61.411 62.300 -0.104 0.000 0.859 41 V CB 1.913 33.636 31.823 -0.167 0.000 0.988 41 V HN 0.709 8.926 8.190 0.045 0.000 0.431 42 F N 4.612 124.510 119.950 -0.087 0.000 2.608 42 F HA 0.798 5.278 4.527 -0.229 -0.091 0.309 42 F C -2.935 172.738 175.800 -0.211 0.000 1.103 42 F CA -2.206 55.663 58.000 -0.218 0.000 0.954 42 F CB 3.751 42.527 39.000 -0.374 0.000 1.267 42 F HN -0.187 7.646 8.300 -0.779 0.000 0.444 43 R N 3.200 123.679 120.500 -0.035 0.000 2.388 43 R HA 0.320 4.616 4.340 -0.074 0.000 0.314 43 R C -1.571 174.683 176.300 -0.077 0.000 0.959 43 R CA -1.698 54.363 56.100 -0.065 0.000 0.851 43 R CB 2.616 32.864 30.300 -0.088 0.000 1.168 43 R HN -0.055 8.168 8.270 -0.078 0.000 0.472 44 I N 2.943 123.494 120.570 -0.032 0.000 2.474 44 I HA 0.323 4.466 4.170 -0.129 -0.050 0.294 44 I C -2.194 173.918 176.117 -0.008 0.000 1.005 44 I CA -1.669 59.576 61.300 -0.091 0.000 1.113 44 I CB 3.047 40.933 38.000 -0.191 0.000 1.289 44 I HN -0.210 8.020 8.210 0.034 0.000 0.436 45 H N 8.239 127.271 119.070 -0.062 0.000 2.527 45 H HA 0.500 5.189 4.556 0.006 -0.129 0.321 45 H C -0.742 174.629 175.328 0.072 0.000 1.087 45 H CA -0.104 55.947 56.048 0.005 0.000 1.337 45 H CB 1.770 31.541 29.762 0.015 0.000 1.440 45 H HN -0.152 8.184 8.280 0.094 0.000 0.490 46 T N 4.647 119.104 114.554 -0.163 0.000 2.906 46 T HA 0.336 4.823 4.350 0.229 0.000 0.295 46 T C -2.183 172.499 174.700 -0.031 0.000 1.075 46 T CA -1.830 60.308 62.100 0.065 0.000 1.005 46 T CB 2.091 71.071 68.868 0.186 0.000 1.136 46 T HN 0.070 8.011 8.240 -0.498 0.000 0.498 47 K N 3.327 123.777 120.400 0.084 0.000 2.482 47 K HA 0.818 5.355 4.320 0.003 -0.215 0.251 47 K C -1.182 175.448 176.600 0.049 0.000 0.936 47 K CA -1.730 54.588 56.287 0.051 0.000 0.791 47 K CB 3.401 35.953 32.500 0.088 0.000 1.213 47 K HN 0.258 8.599 8.250 0.151 0.000 0.428 48 A N 3.206 126.036 122.820 0.017 0.000 2.298 48 A HA 0.263 4.602 4.320 0.032 0.000 0.302 48 A C -1.632 175.948 177.584 -0.006 0.000 1.177 48 A CA -1.654 50.392 52.037 0.015 0.000 0.912 48 A CB 2.202 21.212 19.000 0.016 0.000 1.331 48 A HN 0.298 8.444 8.150 -0.005 0.000 0.504 49 E N 0.711 120.911 120.200 -0.001 0.000 2.365 49 E HA -0.018 4.326 4.350 -0.011 0.000 0.188 49 E C 0.239 176.820 176.600 -0.032 0.000 1.102 49 E CA -1.003 55.394 56.400 -0.007 0.000 0.927 49 E CB 0.207 29.914 29.700 0.011 0.000 1.073 49 E HN 0.314 8.681 8.360 0.012 0.000 0.467 50 G N -0.230 108.508 108.800 -0.104 0.000 2.566 50 G HA2 -0.351 3.294 3.960 -0.526 0.000 0.308 50 G HA3 -0.351 3.512 3.960 -0.369 -0.124 0.308 50 G C -0.185 174.663 174.900 -0.086 0.000 1.317 50 G CA 1.264 46.171 45.100 -0.321 0.000 0.930 50 G HN -0.049 8.062 8.290 -0.088 0.127 0.547 51 F N -2.076 117.875 119.950 0.002 0.000 2.653 51 F HA 0.171 4.696 4.527 -0.004 0.000 0.288 51 F C 0.422 176.223 175.800 0.001 0.000 1.121 51 F CA 0.459 58.459 58.000 -0.001 0.000 1.384 51 F CB 0.876 39.876 39.000 -0.001 0.000 1.115 51 F HN -0.209 7.698 8.300 -0.657 0.000 0.599 52 M N -1.662 117.993 119.600 0.092 0.000 2.389 52 M HA 0.241 4.764 4.480 0.071 0.000 0.206 52 M C -1.120 175.186 176.300 0.011 0.000 0.976 52 M CA -0.157 55.177 55.300 0.056 0.000 0.648 52 M CB -0.201 32.433 32.600 0.056 0.000 1.474 52 M HN -0.627 7.654 8.290 -0.016 0.000 0.398 53 D N -2.316 118.091 120.400 0.012 0.000 2.845 53 D HA -0.343 4.298 4.640 0.003 0.000 0.229 53 D C -1.188 175.101 176.300 -0.019 0.000 1.170 53 D CA 1.702 55.702 54.000 -0.000 0.000 0.717 53 D CB -0.874 39.929 40.800 0.006 0.000 1.073 53 D HN 0.238 8.625 8.370 0.030 0.000 0.424 54 A N -3.276 119.514 122.820 -0.050 0.000 2.330 54 A HA 0.173 4.466 4.320 -0.045 0.000 0.329 54 A C -1.929 175.599 177.584 -0.093 0.000 1.135 54 A CA -0.836 51.157 52.037 -0.073 0.000 0.817 54 A CB 2.655 21.593 19.000 -0.104 0.000 1.269 54 A HN -0.654 7.416 8.150 -0.060 0.044 0.469 55 D N 0.575 120.935 120.400 -0.067 0.000 2.280 55 D HA 0.361 5.218 4.640 -0.056 -0.250 0.236 55 D C -0.996 175.264 176.300 -0.066 0.000 1.082 55 D CA -1.082 52.889 54.000 -0.049 0.000 0.834 55 D CB 1.463 42.264 40.800 0.001 0.000 1.100 55 D HN 0.048 8.388 8.370 -0.051 0.000 0.486 56 I N 2.952 123.466 120.570 -0.093 0.000 2.336 56 I HA 0.333 4.453 4.170 -0.082 0.000 0.292 56 I C -2.151 173.954 176.117 -0.020 0.000 0.991 56 I CA -4.876 56.369 61.300 -0.091 0.000 1.227 56 I CB 0.821 38.716 38.000 -0.175 0.000 1.366 56 I HN 0.217 8.369 8.210 -0.097 0.000 0.466 57 P HA 0.110 4.643 4.420 0.188 0.000 0.270 57 P C -1.838 175.426 177.300 -0.061 0.000 1.242 57 P CA -0.296 62.878 63.100 0.124 0.000 0.768 57 P CB -0.287 31.578 31.700 0.274 0.000 0.820 58 L N 3.229 124.250 121.223 -0.336 0.000 2.346 58 L HA 0.405 4.672 4.340 -0.122 0.000 0.274 58 L C -1.395 175.228 176.870 -0.411 0.000 1.007 58 L CA -1.299 53.388 54.840 -0.256 0.000 0.818 58 L CB 3.816 45.797 42.059 -0.129 0.000 1.284 58 L HN 0.502 8.425 8.230 -0.512 0.000 0.424 59 E N 3.128 123.224 120.200 -0.174 0.000 2.141 59 E HA 0.243 4.513 4.350 -0.133 0.000 0.259 59 E C -2.044 174.475 176.600 -0.135 0.000 0.883 59 E CA -0.968 55.364 56.400 -0.114 0.000 0.744 59 E CB 1.863 31.552 29.700 -0.018 0.000 1.150 59 E HN 0.168 8.467 8.360 -0.102 0.000 0.420 60 L N 7.073 128.195 121.223 -0.169 0.000 2.295 60 L HA 0.257 4.381 4.340 -0.360 0.000 0.281 60 L C -1.943 174.669 176.870 -0.431 0.000 1.018 60 L CA -0.778 53.862 54.840 -0.333 0.000 0.841 60 L CB 1.922 43.822 42.059 -0.266 0.000 1.218 60 L HN -0.271 7.880 8.230 -0.132 0.000 0.424 61 V N 5.348 124.976 119.914 -0.477 0.000 2.294 61 V HA 0.192 4.239 4.120 -0.325 -0.123 0.272 61 V C -1.174 174.617 176.094 -0.505 0.000 1.027 61 V CA -0.379 61.682 62.300 -0.399 0.000 0.823 61 V CB 0.774 32.452 31.823 -0.242 0.000 1.030 61 V HN -0.134 7.797 8.190 -0.432 0.000 0.457 62 F N 7.204 126.949 119.950 -0.342 0.000 2.408 62 F HA 0.247 4.666 4.527 -0.180 0.000 0.344 62 F C -1.374 174.064 175.800 -0.604 0.000 1.112 62 F CA -1.266 56.504 58.000 -0.382 0.000 1.096 62 F CB 1.794 40.658 39.000 -0.226 0.000 1.129 62 F HN -0.158 7.873 8.300 -0.448 0.000 0.486 63 H N 4.068 123.016 119.070 -0.204 0.000 2.529 63 H HA 0.520 5.002 4.556 -0.359 -0.142 0.348 63 H C -1.773 173.450 175.328 -0.174 0.000 1.079 63 H CA -2.475 53.432 56.048 -0.235 0.000 1.198 63 H CB 3.010 32.682 29.762 -0.150 0.000 1.521 63 H HN 0.300 8.624 8.280 0.072 0.000 0.514 64 L N 6.111 127.190 121.223 -0.240 0.000 2.297 64 L HA 0.536 4.473 4.340 -0.671 0.000 0.277 64 L C -1.568 175.115 176.870 -0.312 0.000 1.040 64 L CA -2.995 51.565 54.840 -0.468 0.000 0.867 64 L CB 0.001 41.805 42.059 -0.426 0.000 1.244 64 L HN 0.442 8.709 8.230 0.062 0.000 0.433 65 P HA -0.004 4.542 4.420 0.210 0.000 0.282 65 P C 0.195 177.524 177.300 0.048 0.000 1.286 65 P CA -0.595 62.446 63.100 -0.098 0.000 0.777 65 P CB 0.444 32.056 31.700 -0.146 0.000 1.184 66 V N -5.162 114.804 119.914 0.085 0.000 2.951 66 V HA -0.114 4.061 4.120 0.091 0.000 0.255 66 V C 0.413 176.560 176.094 0.088 0.000 1.088 66 V CA 1.947 64.298 62.300 0.086 0.000 1.109 66 V CB 0.258 32.123 31.823 0.070 0.000 0.724 66 V HN 0.048 8.296 8.190 0.096 0.000 0.471 67 N N -2.103 116.644 118.700 0.079 0.000 2.290 67 N HA -0.063 4.705 4.740 0.046 0.000 0.179 67 N C -0.932 174.625 175.510 0.078 0.000 1.016 67 N CA 0.826 53.913 53.050 0.061 0.000 0.871 67 N CB -0.211 38.300 38.487 0.040 0.000 0.987 67 N HN -0.326 8.068 8.380 0.072 0.029 0.431 68 Y N -1.116 119.159 120.300 -0.042 0.000 2.986 68 Y HA -0.252 4.524 4.550 -0.046 -0.253 0.342 68 Y C -1.099 174.787 175.900 -0.023 0.000 1.275 68 Y CA -0.904 57.168 58.100 -0.046 0.000 1.527 68 Y CB -0.090 38.324 38.460 -0.076 0.000 1.296 68 Y HN -0.409 7.978 8.280 0.178 0.000 0.628 69 P HA -0.081 3.347 4.420 -1.653 0.000 0.230 69 P C 0.710 177.808 177.300 -0.337 0.000 1.158 69 P CA 0.637 63.090 63.100 -1.078 0.000 0.769 69 P CB 0.816 31.951 31.700 -0.942 0.000 0.807 70 S N -1.201 114.384 115.700 -0.191 0.000 2.399 70 S HA -0.314 4.097 4.470 -0.097 0.000 0.235 70 S C 0.178 174.746 174.600 -0.053 0.000 1.063 70 S CA 1.934 60.080 58.200 -0.091 0.000 1.070 70 S CB 0.284 63.457 63.200 -0.045 0.000 0.904 70 S HN -0.210 7.925 8.310 -0.194 0.058 0.456 71 C N -1.977 117.314 119.300 -0.016 0.000 2.399 71 C HA 0.046 4.506 4.460 -0.001 0.000 0.348 71 C C -1.358 173.653 174.990 0.035 0.000 1.183 71 C CA -1.879 57.145 59.018 0.011 0.000 2.023 71 C CB 1.927 29.682 27.740 0.025 0.000 2.361 71 C HN -0.575 7.641 8.230 0.002 0.016 0.521 72 L N 6.059 127.300 121.223 0.029 0.000 2.397 72 L HA 0.133 4.509 4.340 0.061 0.000 0.271 72 L C -1.538 175.364 176.870 0.053 0.000 1.148 72 L CA -1.221 53.648 54.840 0.048 0.000 0.825 72 L CB -0.621 41.458 42.059 0.033 0.000 1.117 72 L HN 0.167 8.408 8.230 0.019 0.000 0.456 73 P HA 0.096 4.590 4.420 -0.096 -0.132 0.271 73 P C -0.582 176.765 177.300 0.077 0.000 1.218 73 P CA -0.648 62.478 63.100 0.045 0.000 0.780 73 P CB 0.768 32.547 31.700 0.132 0.000 0.901 74 G N 0.284 109.127 108.800 0.071 0.000 2.444 74 G HA2 0.118 4.125 3.960 0.078 0.000 0.303 74 G HA3 0.118 4.170 3.960 0.154 0.000 0.303 74 G C -1.298 173.626 174.900 0.040 0.000 1.032 74 G CA -0.419 44.739 45.100 0.097 0.000 1.137 74 G HN -0.093 8.203 8.290 0.010 0.000 0.430 75 I N 3.745 124.328 120.570 0.023 0.000 2.428 75 I HA 0.222 4.495 4.170 -0.209 -0.228 0.296 75 I C -0.075 175.990 176.117 -0.086 0.000 0.985 75 I CA -0.786 60.467 61.300 -0.079 0.000 1.260 75 I CB 2.046 40.041 38.000 -0.009 0.000 1.389 75 I HN -0.641 7.600 8.210 0.051 0.000 0.484 76 S N 5.807 121.418 115.700 -0.149 0.000 2.789 76 S HA 0.144 4.578 4.470 -0.060 0.000 0.286 76 S C -1.400 173.140 174.600 -0.100 0.000 1.153 76 S CA -1.677 56.465 58.200 -0.098 0.000 1.084 76 S CB 0.939 64.083 63.200 -0.092 0.000 1.036 76 S HN 0.195 8.356 8.310 -0.249 0.000 0.484 77 I N 6.553 127.090 120.570 -0.055 0.000 2.365 77 I HA 0.401 4.754 4.170 -0.060 -0.220 0.291 77 I C -1.166 174.938 176.117 -0.021 0.000 1.004 77 I CA -2.448 58.830 61.300 -0.037 0.000 1.311 77 I CB -0.077 37.923 38.000 -0.001 0.000 1.401 77 I HN 0.187 8.376 8.210 -0.035 0.000 0.491 78 N N 4.731 123.420 118.700 -0.019 0.000 2.542 78 N HA 0.261 5.003 4.740 0.003 0.000 0.288 78 N C -2.125 173.392 175.510 0.013 0.000 1.115 78 N CA -0.357 52.692 53.050 -0.002 0.000 0.924 78 N CB 3.647 42.131 38.487 -0.005 0.000 1.526 78 N HN -0.255 8.107 8.380 -0.030 0.000 0.515 79 S N 1.693 117.406 115.700 0.022 0.000 2.532 79 S HA 0.225 4.722 4.470 0.045 0.000 0.299 79 S C 0.294 174.914 174.600 0.034 0.000 1.105 79 S CA -1.831 56.389 58.200 0.033 0.000 1.018 79 S CB 1.623 64.841 63.200 0.030 0.000 1.021 79 S HN 0.093 8.415 8.310 0.020 0.000 0.483 80 E N 6.576 126.800 120.200 0.041 0.000 2.268 80 E HA -0.129 4.235 4.350 0.023 0.000 0.195 80 E C 0.810 177.424 176.600 0.024 0.000 0.995 80 E CA 1.869 58.287 56.400 0.029 0.000 0.836 80 E CB -0.113 29.603 29.700 0.027 0.000 0.763 80 E HN 0.520 8.915 8.360 0.058 0.000 0.491 81 Q N -2.682 117.134 119.800 0.027 0.000 2.141 81 Q HA -0.063 4.290 4.340 0.022 0.000 0.194 81 Q C 1.030 177.053 176.000 0.038 0.000 0.975 81 Q CA 0.676 56.495 55.803 0.026 0.000 0.834 81 Q CB 1.274 30.021 28.738 0.016 0.000 0.916 81 Q HN -0.645 7.599 8.270 0.031 0.044 0.484 82 L N -0.483 120.768 121.223 0.048 0.000 2.489 82 L HA -0.242 4.141 4.340 0.072 0.000 0.285 82 L C -0.217 176.677 176.870 0.039 0.000 1.259 82 L CA 0.277 55.151 54.840 0.057 0.000 0.828 82 L CB 0.167 42.264 42.059 0.063 0.000 1.094 82 L HN -0.654 7.603 8.230 0.045 0.000 0.524 83 T N -4.327 110.249 114.554 0.036 0.000 2.814 83 T HA 0.058 4.422 4.350 0.023 0.000 0.284 83 T C 0.918 175.630 174.700 0.021 0.000 0.998 83 T CA -1.352 60.763 62.100 0.025 0.000 0.935 83 T CB 1.124 70.005 68.868 0.021 0.000 1.167 83 T HN -0.303 7.962 8.240 0.042 0.000 0.545 84 R N 0.269 120.778 120.500 0.015 0.000 2.148 84 R HA -0.230 4.117 4.340 0.012 0.000 0.223 84 R C 2.287 178.595 176.300 0.013 0.000 1.088 84 R CA 2.471 58.578 56.100 0.012 0.000 0.985 84 R CB -0.621 29.684 30.300 0.008 0.000 0.880 84 R HN 0.480 8.758 8.270 0.014 0.000 0.451 85 A N -1.875 120.952 122.820 0.013 0.000 1.874 85 A HA -0.159 4.168 4.320 0.011 0.000 0.214 85 A C 1.718 179.312 177.584 0.016 0.000 1.189 85 A CA 2.693 54.737 52.037 0.012 0.000 0.615 85 A CB -0.466 18.540 19.000 0.009 0.000 0.830 85 A HN 0.022 8.156 8.150 0.013 0.023 0.443 86 Q N -0.865 118.947 119.800 0.020 0.000 2.045 86 Q HA -0.275 4.076 4.340 0.019 0.000 0.206 86 Q C 2.142 178.161 176.000 0.031 0.000 0.991 86 Q CA 2.665 58.483 55.803 0.026 0.000 0.851 86 Q CB -0.583 28.176 28.738 0.036 0.000 0.911 86 Q HN -0.427 7.854 8.270 0.019 0.000 0.418 87 C N -2.472 116.846 119.300 0.030 0.000 2.401 87 C HA -0.350 4.131 4.460 0.035 0.000 0.276 87 C C 1.796 176.802 174.990 0.028 0.000 1.233 87 C CA 3.677 62.712 59.018 0.029 0.000 1.753 87 C CB -0.774 26.978 27.740 0.020 0.000 2.029 87 C HN -0.464 7.783 8.230 0.028 0.000 0.478 88 V N 2.085 122.012 119.914 0.023 0.000 2.407 88 V HA -0.484 3.648 4.120 0.020 0.000 0.248 88 V C 2.001 178.114 176.094 0.031 0.000 1.055 88 V CA 4.436 66.750 62.300 0.022 0.000 1.049 88 V CB -0.278 31.555 31.823 0.016 0.000 0.662 88 V HN -0.788 7.325 8.190 0.020 0.089 0.455 89 T N 2.305 116.878 114.554 0.032 0.000 2.737 89 T HA -0.344 4.027 4.350 0.035 0.000 0.265 89 T C 2.075 176.812 174.700 0.062 0.000 1.038 89 T CA 4.348 66.470 62.100 0.037 0.000 1.144 89 T CB -0.628 68.254 68.868 0.024 0.000 0.866 89 T HN -0.292 7.854 8.240 0.027 0.110 0.434 90 V N 1.342 121.296 119.914 0.067 0.000 2.282 90 V HA -0.671 3.521 4.120 0.120 0.000 0.249 90 V C 1.431 177.602 176.094 0.127 0.000 1.057 90 V CA 4.913 67.275 62.300 0.102 0.000 1.032 90 V CB -0.681 31.195 31.823 0.088 0.000 0.645 90 V HN 0.039 8.260 8.190 0.053 0.000 0.447 91 K N -0.572 119.879 120.400 0.085 0.000 1.991 91 K HA -0.430 3.943 4.320 0.088 0.000 0.212 91 K C 1.903 178.551 176.600 0.081 0.000 1.049 91 K CA 3.588 59.920 56.287 0.075 0.000 0.932 91 K CB -0.282 32.241 32.500 0.039 0.000 0.717 91 K HN -0.668 7.620 8.250 0.063 0.000 0.441 92 E N -1.386 118.853 120.200 0.064 0.000 2.136 92 E HA -0.442 3.934 4.350 0.044 0.000 0.208 92 E C 2.659 179.302 176.600 0.071 0.000 1.035 92 E CA 3.215 59.649 56.400 0.056 0.000 0.838 92 E CB -0.604 29.125 29.700 0.048 0.000 0.748 92 E HN -0.420 7.973 8.360 0.055 0.000 0.459 93 K N -1.628 118.840 120.400 0.114 0.000 1.985 93 K HA -0.237 4.153 4.320 0.117 0.000 0.210 93 K C 2.469 179.119 176.600 0.083 0.000 1.047 93 K CA 2.116 58.496 56.287 0.155 0.000 0.932 93 K CB -0.405 32.284 32.500 0.316 0.000 0.716 93 K HN -0.733 7.584 8.250 0.123 0.006 0.439 94 L N -0.074 121.232 121.223 0.138 0.000 1.997 94 L HA -0.419 3.881 4.340 -0.067 0.000 0.216 94 L C 2.389 179.259 176.870 0.001 0.000 1.074 94 L CA 3.658 58.537 54.840 0.064 0.000 0.763 94 L CB -0.496 41.670 42.059 0.177 0.000 0.890 94 L HN -0.435 7.923 8.230 0.214 0.000 0.434 95 L N -2.243 119.004 121.223 0.039 0.000 1.989 95 L HA -0.485 3.879 4.340 0.040 0.000 0.211 95 L C 2.476 179.340 176.870 -0.010 0.000 1.071 95 L CA 3.438 58.294 54.840 0.026 0.000 0.749 95 L CB -1.695 40.384 42.059 0.034 0.000 0.890 95 L HN 0.197 8.464 8.230 0.062 0.000 0.431 96 E N -1.783 118.410 120.200 -0.012 0.000 2.114 96 E HA -0.389 3.952 4.350 -0.015 0.000 0.199 96 E C 3.256 179.813 176.600 -0.071 0.000 1.008 96 E CA 2.947 59.332 56.400 -0.025 0.000 0.810 96 E CB -0.619 29.079 29.700 -0.004 0.000 0.739 96 E HN -0.427 7.938 8.360 0.008 0.000 0.456 97 Q N -1.613 118.102 119.800 -0.142 0.000 2.046 97 Q HA -0.231 3.989 4.340 -0.200 0.000 0.200 97 Q C 2.519 178.413 176.000 -0.177 0.000 0.975 97 Q CA 2.454 58.112 55.803 -0.241 0.000 0.836 97 Q CB -0.024 28.388 28.738 -0.543 0.000 0.896 97 Q HN -0.024 8.157 8.270 -0.141 0.005 0.428 98 A N -0.371 122.372 122.820 -0.128 0.000 1.915 98 A HA -0.383 3.886 4.320 -0.085 0.000 0.220 98 A C 2.612 180.160 177.584 -0.061 0.000 1.198 98 A CA 2.954 54.948 52.037 -0.071 0.000 0.647 98 A CB -0.986 18.011 19.000 -0.005 0.000 0.825 98 A HN 0.383 8.397 8.150 -0.119 0.065 0.456 99 E N -1.674 118.496 120.200 -0.051 0.000 2.068 99 E HA -0.458 3.871 4.350 -0.035 0.000 0.207 99 E C 2.496 179.063 176.600 -0.054 0.000 1.032 99 E CA 2.976 59.349 56.400 -0.044 0.000 0.839 99 E CB -0.340 29.339 29.700 -0.035 0.000 0.758 99 E HN -0.314 8.013 8.360 -0.048 0.004 0.457 100 S N -0.951 114.710 115.700 -0.065 0.000 2.442 100 S HA -0.188 4.251 4.470 -0.052 0.000 0.236 100 S C 0.612 175.169 174.600 -0.070 0.000 1.007 100 S CA 2.746 60.907 58.200 -0.064 0.000 0.965 100 S CB 0.068 63.226 63.200 -0.069 0.000 0.773 100 S HN -0.475 7.791 8.310 -0.073 0.000 0.504 101 L N -0.146 121.028 121.223 -0.082 0.000 2.783 101 L HA 0.050 4.346 4.340 -0.073 0.000 0.236 101 L C -1.224 175.603 176.870 -0.072 0.000 1.225 101 L CA -1.069 53.724 54.840 -0.079 0.000 1.026 101 L CB -0.405 41.598 42.059 -0.093 0.000 1.314 101 L HN -0.415 7.588 8.230 -0.089 0.173 0.489 102 L N -1.167 120.011 121.223 -0.074 0.000 2.474 102 L HA -0.290 3.990 4.340 -0.101 0.000 0.259 102 L C 1.313 178.112 176.870 -0.120 0.000 1.232 102 L CA 1.005 55.788 54.840 -0.095 0.000 0.821 102 L CB 0.544 42.555 42.059 -0.081 0.000 1.108 102 L HN -0.533 7.551 8.230 -0.068 0.105 0.495 103 S N -2.021 113.571 115.700 -0.179 0.000 3.419 103 S HA -0.437 3.871 4.470 -0.271 0.000 0.350 103 S C -1.293 173.216 174.600 -0.153 0.000 1.128 103 S CA 1.490 59.576 58.200 -0.191 0.000 0.999 103 S CB -0.422 62.704 63.200 -0.123 0.000 0.923 103 S HN 0.498 8.682 8.310 -0.210 0.000 0.522 104 E N -1.844 118.270 120.200 -0.144 0.000 2.412 104 E HA 0.327 4.643 4.350 -0.057 0.000 0.279 104 E C -2.746 173.845 176.600 -0.015 0.000 0.984 104 E CA -3.081 53.278 56.400 -0.068 0.000 0.788 104 E CB 3.226 32.897 29.700 -0.049 0.000 1.277 104 E HN -0.782 7.430 8.360 -0.172 0.045 0.455 105 P HA 0.132 4.655 4.420 0.171 0.000 0.267 105 P C -0.797 176.525 177.300 0.037 0.000 1.328 105 P CA 0.092 63.247 63.100 0.091 0.000 0.990 105 P CB -0.055 31.703 31.700 0.096 0.000 1.168 106 M N 1.676 121.280 119.600 0.007 0.000 2.428 106 M HA 0.145 4.595 4.480 -0.050 0.000 0.239 106 M C -0.070 176.108 176.300 -0.204 0.000 1.121 106 M CA 1.367 56.629 55.300 -0.064 0.000 1.019 106 M CB -0.423 32.146 32.600 -0.052 0.000 1.485 106 M HN -0.265 8.062 8.290 0.062 0.000 0.484 107 V N 0.634 120.374 119.914 -0.291 0.000 2.591 107 V HA -0.327 2.720 4.120 -1.789 0.000 0.249 107 V C 0.999 176.960 176.094 -0.222 0.000 1.053 107 V CA 3.881 65.735 62.300 -0.743 0.000 1.068 107 V CB -0.588 30.981 31.823 -0.424 0.000 0.689 107 V HN -0.350 7.701 8.190 -0.117 0.068 0.462 108 H N -1.341 117.676 119.070 -0.089 0.000 2.399 108 H HA -0.081 4.545 4.556 0.117 0.000 0.300 108 H C 1.487 176.855 175.328 0.065 0.000 1.048 108 H CA 2.292 58.362 56.048 0.038 0.000 1.370 108 H CB 0.931 30.706 29.762 0.022 0.000 1.428 108 H HN -0.347 7.966 8.280 0.090 0.021 0.534 109 E N -0.683 119.522 120.200 0.008 0.000 2.006 109 E HA -0.290 3.993 4.350 -0.111 0.000 0.192 109 E C 2.355 179.027 176.600 0.120 0.000 0.993 109 E CA 2.258 58.645 56.400 -0.023 0.000 0.808 109 E CB -0.470 29.209 29.700 -0.036 0.000 0.764 109 E HN -0.434 7.948 8.360 0.037 0.000 0.449 110 L N -1.950 119.339 121.223 0.109 0.000 2.151 110 L HA -0.403 4.054 4.340 0.195 0.000 0.219 110 L C 2.079 179.207 176.870 0.431 0.000 1.083 110 L CA 2.914 57.905 54.840 0.252 0.000 0.782 110 L CB -0.431 41.786 42.059 0.263 0.000 0.891 110 L HN -0.563 7.678 8.230 0.017 0.000 0.439 111 V N -1.517 118.626 119.914 0.383 0.000 2.221 111 V HA -0.470 3.962 4.120 0.425 -0.057 0.242 111 V C 2.264 178.528 176.094 0.284 0.000 1.041 111 V CA 3.904 66.439 62.300 0.392 0.000 0.995 111 V CB 0.129 32.226 31.823 0.455 0.000 0.635 111 V HN -0.696 7.657 8.190 0.308 0.022 0.448 112 L N -3.360 117.979 121.223 0.194 0.000 2.447 112 L HA -0.272 4.126 4.340 0.096 0.000 0.225 112 L C 1.972 178.938 176.870 0.159 0.000 1.148 112 L CA 3.180 58.088 54.840 0.113 0.000 0.808 112 L CB -0.894 41.165 42.059 -0.000 0.000 0.928 112 L HN -0.701 7.626 8.230 0.163 0.000 0.448 113 W N -0.115 121.213 121.300 0.047 0.000 2.488 113 W HA -0.270 4.406 4.660 0.026 0.000 0.304 113 W C 0.984 177.547 176.519 0.073 0.000 1.175 113 W CA 3.841 61.215 57.345 0.049 0.000 1.365 113 W CB 0.821 30.315 29.460 0.056 0.000 1.131 113 W HN -0.059 8.163 8.180 0.389 0.191 0.520 114 I N -0.751 119.933 120.570 0.191 0.000 2.394 114 I HA -0.452 3.473 4.170 -0.408 0.000 0.251 114 I C 0.859 176.948 176.117 -0.047 0.000 1.136 114 I CA 1.468 62.747 61.300 -0.034 0.000 1.425 114 I CB -0.029 38.098 38.000 0.212 0.000 1.079 114 I HN -0.401 8.101 8.210 0.485 0.000 0.425 115 Q N -3.622 116.200 119.800 0.036 0.000 2.234 115 Q HA -0.362 4.002 4.340 0.040 0.000 0.206 115 Q C 1.818 177.806 176.000 -0.019 0.000 0.980 115 Q CA 2.213 58.035 55.803 0.031 0.000 0.869 115 Q CB -0.221 28.557 28.738 0.066 0.000 0.912 115 Q HN 0.001 8.313 8.270 0.106 0.021 0.436 116 Q N -2.925 116.826 119.800 -0.081 0.000 2.387 116 Q HA -0.039 4.269 4.340 -0.053 0.000 0.208 116 Q C 1.026 176.923 176.000 -0.170 0.000 0.935 116 Q CA 1.635 57.376 55.803 -0.103 0.000 0.891 116 Q CB 1.418 30.095 28.738 -0.102 0.000 1.007 116 Q HN -0.599 7.463 8.270 -0.107 0.144 0.548 117 N N 0.730 119.217 118.700 -0.355 0.000 2.509 117 N HA 0.006 4.595 4.740 -0.250 0.000 0.239 117 N C 0.135 175.479 175.510 -0.277 0.000 1.215 117 N CA 0.581 53.384 53.050 -0.412 0.000 0.882 117 N CB -0.276 37.683 38.487 -0.880 0.000 1.189 117 N HN 0.184 8.184 8.380 -0.459 0.104 0.490 118 L N 1.497 122.647 121.223 -0.122 0.000 1.993 118 L HA -0.228 4.086 4.340 -0.044 0.000 0.206 118 L C 0.374 177.262 176.870 0.030 0.000 1.074 118 L CA 3.607 58.442 54.840 -0.008 0.000 0.746 118 L CB 0.069 42.183 42.059 0.092 0.000 0.896 118 L HN -0.851 7.195 8.230 -0.096 0.126 0.435 119 R N -2.597 117.938 120.500 0.058 0.000 2.200 119 R HA -0.375 3.819 4.340 -0.242 0.000 0.234 119 R C 2.074 178.327 176.300 -0.077 0.000 1.127 119 R CA 2.881 58.934 56.100 -0.079 0.000 0.989 119 R CB -1.189 29.085 30.300 -0.044 0.000 0.869 119 R HN 0.249 8.578 8.270 0.098 0.000 0.459 120 H N -0.086 118.909 119.070 -0.126 0.000 2.284 120 H HA -0.145 4.351 4.556 -0.101 0.000 0.304 120 H C 1.806 177.074 175.328 -0.099 0.000 1.069 120 H CA 2.691 58.670 56.048 -0.117 0.000 1.327 120 H CB 0.428 30.110 29.762 -0.133 0.000 1.387 120 H HN -0.351 7.922 8.280 0.055 0.040 0.498 121 I N -0.634 119.850 120.570 -0.143 0.000 2.208 121 I HA -0.474 3.579 4.170 -0.195 0.000 0.245 121 I C 1.137 177.179 176.117 -0.124 0.000 1.097 121 I CA 3.401 64.617 61.300 -0.140 0.000 1.363 121 I CB 0.156 38.130 38.000 -0.043 0.000 1.051 121 I HN -0.587 7.587 8.210 -0.059 0.000 0.413 122 L N -4.934 116.226 121.223 -0.106 0.000 2.187 122 L HA -0.227 4.075 4.340 -0.063 0.000 0.213 122 L C 1.879 178.662 176.870 -0.145 0.000 1.100 122 L CA 2.086 56.860 54.840 -0.109 0.000 0.765 122 L CB 0.137 42.107 42.059 -0.148 0.000 0.904 122 L HN -0.494 7.681 8.230 -0.091 0.000 0.437 123 S N -1.466 114.125 115.700 -0.182 0.000 3.983 123 S HA 0.002 4.383 4.470 -0.148 0.000 0.194 123 S C -0.891 173.610 174.600 -0.164 0.000 1.464 123 S CA -0.046 58.052 58.200 -0.169 0.000 1.021 123 S CB -1.369 61.733 63.200 -0.163 0.000 1.424 123 S HN -0.705 7.347 8.310 -0.197 0.140 0.473 124 Q N 2.606 122.332 119.800 -0.124 0.000 2.798 124 Q HA 0.370 4.643 4.340 -0.111 0.000 0.250 124 Q C -2.299 173.664 176.000 -0.062 0.000 1.006 124 Q CA -2.799 52.944 55.803 -0.099 0.000 0.759 124 Q CB 1.100 29.785 28.738 -0.089 0.000 1.201 124 Q HN -0.610 7.526 8.270 -0.108 0.069 0.486 125 P HA 0.045 4.443 4.420 -0.036 0.000 0.269 125 P C -0.598 176.685 177.300 -0.027 0.000 1.252 125 P CA -0.057 63.020 63.100 -0.038 0.000 0.780 125 P CB 0.201 31.879 31.700 -0.037 0.000 0.829 126 E N 5.614 125.802 120.200 -0.021 0.000 2.319 126 E HA 0.029 4.371 4.350 -0.013 0.000 0.268 126 E C -0.336 176.258 176.600 -0.010 0.000 1.050 126 E CA -0.704 55.688 56.400 -0.013 0.000 0.878 126 E CB 0.479 30.173 29.700 -0.009 0.000 1.066 126 E HN 0.144 8.492 8.360 -0.021 0.000 0.406 127 T N 4.138 118.687 114.554 -0.007 0.000 2.863 127 T HA 0.124 4.470 4.350 -0.007 0.000 0.299 127 T C -0.137 174.561 174.700 -0.004 0.000 0.973 127 T CA 0.187 62.284 62.100 -0.006 0.000 0.994 127 T CB -0.338 68.528 68.868 -0.004 0.000 0.961 127 T HN 0.198 8.434 8.240 -0.006 0.000 0.552 128 G N 0.000 108.797 108.800 -0.004 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 128 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 128 G HN 0.000 8.287 8.290 -0.006 0.000 0.925