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 2yt2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLNR DSVPDNHPTK FKVTNVDDEG VELGSGVMEL TQSELVLHLH DATA SEQUENCE RREAVRWPYL CLRRYGYDSN LFSFESGRRC QTGQGIFAFK CSRAEEIFNL DATA SEQUENCE LQDLMQCNSI NVMEEPVIIT SGSSGSSGSS GSSGLFRLRH FPCGNVNYGY DATA SEQUENCE QQQ 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.493 117.197 115.700 0.005 0.000 2.548 2 S HA 0.239 4.712 4.470 0.006 0.000 0.286 2 S C -0.627 173.979 174.600 0.009 0.000 1.098 2 S CA -0.415 57.789 58.200 0.007 0.000 0.930 2 S CB 2.141 65.345 63.200 0.006 0.000 1.070 2 S HN -0.187 8.126 8.310 0.005 0.000 0.480 3 S N 3.556 119.262 115.700 0.010 0.000 2.410 3 S HA 0.100 4.578 4.470 0.014 0.000 0.304 3 S C 0.406 175.013 174.600 0.013 0.000 1.095 3 S CA -0.234 57.974 58.200 0.012 0.000 1.089 3 S CB 0.611 63.818 63.200 0.012 0.000 0.968 3 S HN 0.234 8.549 8.310 0.009 0.000 0.480 4 G N 3.178 111.987 108.800 0.015 0.000 2.483 4 G HA2 0.054 4.022 3.960 0.013 0.000 0.248 4 G HA3 0.054 4.025 3.960 0.017 0.000 0.248 4 G C -1.229 173.680 174.900 0.015 0.000 1.248 4 G CA -0.273 44.836 45.100 0.015 0.000 0.838 4 G HN 0.118 8.418 8.290 0.017 0.000 0.566 5 S N -0.285 115.423 115.700 0.014 0.000 2.565 5 S HA 0.009 4.487 4.470 0.013 0.000 0.290 5 S C 0.663 175.272 174.600 0.014 0.000 1.150 5 S CA -0.702 57.506 58.200 0.013 0.000 1.058 5 S CB 1.259 64.465 63.200 0.010 0.000 1.032 5 S HN -0.057 8.261 8.310 0.013 0.000 0.510 6 S N 6.348 122.057 115.700 0.014 0.000 2.416 6 S HA 0.068 4.548 4.470 0.017 0.000 0.302 6 S C 1.274 175.882 174.600 0.012 0.000 1.120 6 S CA 0.071 58.280 58.200 0.014 0.000 1.067 6 S CB -0.006 63.202 63.200 0.013 0.000 1.057 6 S HN 0.355 8.672 8.310 0.013 0.000 0.518 7 G N 5.675 114.483 108.800 0.013 0.000 2.679 7 G HA2 -0.186 3.780 3.960 0.010 0.000 0.217 7 G HA3 -0.186 3.782 3.960 0.013 0.000 0.217 7 G C -1.511 173.395 174.900 0.010 0.000 1.267 7 G CA 1.349 46.456 45.100 0.012 0.000 0.799 7 G HN 0.399 8.698 8.290 0.015 0.000 0.606 8 L N -2.604 118.626 121.223 0.011 0.000 2.591 8 L HA 0.237 4.582 4.340 0.008 0.000 0.257 8 L C -1.672 175.204 176.870 0.011 0.000 0.935 8 L CA -0.452 54.394 54.840 0.010 0.000 0.873 8 L CB 1.104 43.168 42.059 0.009 0.000 1.397 8 L HN -0.602 7.636 8.230 0.014 0.000 0.414 9 N N 2.040 120.745 118.700 0.009 0.000 2.491 9 N HA 0.216 4.963 4.740 0.013 0.000 0.274 9 N C -0.186 175.328 175.510 0.006 0.000 1.023 9 N CA 0.137 53.193 53.050 0.009 0.000 0.902 9 N CB 1.039 39.530 38.487 0.008 0.000 1.267 9 N HN 0.155 8.539 8.380 0.006 0.000 0.503 10 R N 0.453 120.958 120.500 0.009 0.000 3.220 10 R HA 0.232 4.574 4.340 0.003 0.000 0.324 10 R C -0.927 175.377 176.300 0.007 0.000 1.283 10 R CA 0.025 56.129 56.100 0.006 0.000 1.387 10 R CB -0.241 30.064 30.300 0.007 0.000 1.413 10 R HN 0.399 8.676 8.270 0.012 0.000 0.610 11 D N 0.415 120.819 120.400 0.006 0.000 2.570 11 D HA 0.056 4.700 4.640 0.007 0.000 0.244 11 D C -0.547 175.753 176.300 -0.000 0.000 1.178 11 D CA -1.118 52.886 54.000 0.007 0.000 0.881 11 D CB 2.366 43.174 40.800 0.014 0.000 1.453 11 D HN -0.499 7.819 8.370 0.004 0.054 0.447 12 S N 0.310 116.009 115.700 -0.001 0.000 2.489 12 S HA 0.029 4.490 4.470 -0.015 0.000 0.228 12 S C 0.116 174.708 174.600 -0.013 0.000 0.995 12 S CA 0.505 58.699 58.200 -0.010 0.000 0.934 12 S CB 0.473 63.667 63.200 -0.009 0.000 0.771 12 S HN -0.140 8.172 8.310 0.002 0.000 0.522 13 V N 2.875 122.791 119.914 0.004 0.000 2.583 13 V HA 0.063 4.197 4.120 0.022 0.000 0.287 13 V C -1.567 174.525 176.094 -0.002 0.000 1.051 13 V CA -1.929 60.385 62.300 0.023 0.000 1.010 13 V CB 0.071 31.931 31.823 0.061 0.000 0.988 13 V HN -0.600 7.551 8.190 0.009 0.045 0.478 14 P HA 0.127 4.510 4.420 -0.061 0.000 0.274 14 P C -1.138 176.152 177.300 -0.016 0.000 1.260 14 P CA -0.639 62.418 63.100 -0.072 0.000 0.793 14 P CB 0.949 32.536 31.700 -0.188 0.000 1.048 15 D N -4.710 115.680 120.400 -0.016 0.000 2.367 15 D HA -0.045 4.610 4.640 0.024 0.000 0.207 15 D C 0.458 176.767 176.300 0.016 0.000 1.034 15 D CA 1.136 55.142 54.000 0.010 0.000 0.861 15 D CB 0.126 40.933 40.800 0.011 0.000 0.943 15 D HN 0.023 8.374 8.370 -0.032 0.000 0.515 16 N N -2.693 116.001 118.700 -0.009 0.000 2.365 16 N HA -0.005 4.752 4.740 0.029 0.000 0.257 16 N C -1.335 174.153 175.510 -0.037 0.000 1.287 16 N CA -1.086 51.963 53.050 -0.002 0.000 0.882 16 N CB 0.094 38.580 38.487 -0.002 0.000 1.250 16 N HN -0.424 7.889 8.380 -0.036 0.045 0.507 17 H N 1.982 120.950 119.070 -0.170 0.000 3.216 17 H HA -0.080 4.358 4.556 -0.197 0.000 0.283 17 H C -0.836 174.210 175.328 -0.470 0.000 0.921 17 H CA -0.594 55.288 56.048 -0.278 0.000 1.419 17 H CB 0.651 30.229 29.762 -0.306 0.000 1.460 17 H HN -0.043 8.187 8.280 0.021 0.063 0.553 18 P HA -0.041 4.367 4.420 -0.020 0.000 0.214 18 P C -0.053 177.121 177.300 -0.210 0.000 1.162 18 P CA 1.786 64.840 63.100 -0.077 0.000 0.874 18 P CB 1.172 32.886 31.700 0.022 0.000 0.784 19 T N -3.648 110.849 114.554 -0.094 0.000 2.671 19 T HA -0.230 4.156 4.350 0.060 0.000 0.250 19 T C 0.795 175.234 174.700 -0.436 0.000 1.068 19 T CA 1.313 63.343 62.100 -0.116 0.000 1.177 19 T CB -0.062 68.797 68.868 -0.014 0.000 0.876 19 T HN -0.601 7.724 8.240 0.141 0.000 0.405 20 K N 2.046 121.942 120.400 -0.840 0.000 2.380 20 K HA -0.007 4.382 4.320 -0.337 -0.271 0.267 20 K C -0.283 175.794 176.600 -0.870 0.000 0.990 20 K CA 1.353 57.163 56.287 -0.796 0.000 0.946 20 K CB 0.414 32.218 32.500 -1.160 0.000 0.937 20 K HN -0.378 7.207 8.250 -1.109 0.000 0.491 21 F N 0.831 120.696 119.950 -0.142 0.000 2.653 21 F HA 0.105 4.611 4.527 -0.035 0.000 0.327 21 F C -1.072 174.719 175.800 -0.014 0.000 1.195 21 F CA -0.822 57.142 58.000 -0.060 0.000 0.993 21 F CB 3.972 42.929 39.000 -0.070 0.000 1.259 21 F HN 0.349 8.637 8.300 -0.020 0.000 0.478 22 K N 6.291 126.790 120.400 0.165 0.000 2.402 22 K HA 0.019 4.521 4.320 0.112 -0.115 0.285 22 K C -0.594 176.111 176.600 0.175 0.000 1.054 22 K CA 0.672 57.042 56.287 0.137 0.000 1.001 22 K CB -0.634 31.930 32.500 0.108 0.000 0.946 22 K HN 0.423 8.760 8.250 0.145 0.000 0.473 23 V N -1.584 118.437 119.914 0.179 0.000 3.113 23 V HA 0.796 5.223 4.120 0.240 -0.164 0.316 23 V C -1.370 174.883 176.094 0.266 0.000 1.125 23 V CA -3.248 59.195 62.300 0.238 0.000 1.026 23 V CB 4.189 36.151 31.823 0.232 0.000 1.080 23 V HN 0.753 9.036 8.190 0.155 0.000 0.444 24 T N 2.128 116.877 114.554 0.324 0.000 2.965 24 T HA 0.222 4.842 4.350 0.242 -0.125 0.306 24 T C -1.133 173.708 174.700 0.235 0.000 0.991 24 T CA -0.742 61.509 62.100 0.252 0.000 1.001 24 T CB 1.030 69.990 68.868 0.153 0.000 0.984 24 T HN -0.191 8.348 8.240 0.373 -0.074 0.446 25 N N 8.847 127.678 118.700 0.219 0.000 2.440 25 N HA -0.081 4.416 4.740 -0.405 0.000 0.265 25 N C -1.349 174.101 175.510 -0.101 0.000 1.239 25 N CA 1.118 54.125 53.050 -0.071 0.000 0.909 25 N CB 0.842 39.330 38.487 0.001 0.000 1.066 25 N HN 0.393 8.945 8.380 0.286 0.000 0.474 26 V N 0.443 120.235 119.914 -0.203 0.000 3.181 26 V HA 1.019 5.225 4.120 -0.158 -0.181 0.314 26 V C -1.467 174.442 176.094 -0.307 0.000 1.173 26 V CA -2.964 59.219 62.300 -0.195 0.000 1.052 26 V CB 4.069 35.805 31.823 -0.145 0.000 1.123 26 V HN -0.475 7.527 8.190 -0.313 0.000 0.454 27 D N -1.847 118.314 120.400 -0.397 0.000 2.494 27 D HA 0.199 4.311 4.640 -0.880 0.000 0.259 27 D C 0.842 176.900 176.300 -0.403 0.000 1.109 27 D CA -2.026 51.552 54.000 -0.703 0.000 1.040 27 D CB 2.267 42.481 40.800 -0.978 0.000 1.175 27 D HN -0.602 7.582 8.370 -0.311 0.000 0.584 28 D N -2.907 117.296 120.400 -0.329 0.000 2.220 28 D HA -0.396 4.172 4.640 -0.120 0.000 0.198 28 D C 0.727 176.974 176.300 -0.088 0.000 1.001 28 D CA 2.729 56.671 54.000 -0.096 0.000 0.875 28 D CB -0.497 40.356 40.800 0.088 0.000 0.921 28 D HN 0.353 8.406 8.370 -0.527 0.000 0.454 29 E N -1.246 118.873 120.200 -0.135 0.000 2.112 29 E HA -0.130 4.192 4.350 -0.047 0.000 0.190 29 E C 1.015 177.556 176.600 -0.099 0.000 0.979 29 E CA 0.468 56.812 56.400 -0.092 0.000 0.814 29 E CB 0.865 30.508 29.700 -0.097 0.000 0.762 29 E HN -0.566 7.754 8.360 -0.214 -0.089 0.460 30 G N -3.023 105.693 108.800 -0.140 0.000 2.192 30 G HA2 -0.330 3.584 3.960 -0.131 0.000 0.193 30 G HA3 -0.330 3.578 3.960 -0.086 0.000 0.193 30 G C -0.377 174.464 174.900 -0.100 0.000 0.999 30 G CA -0.324 44.707 45.100 -0.115 0.000 0.659 30 G HN -0.284 8.020 8.290 -0.194 -0.130 0.503 31 V N 1.985 121.828 119.914 -0.118 0.000 2.529 31 V HA -0.205 3.878 4.120 -0.062 0.000 0.292 31 V C 0.086 176.130 176.094 -0.083 0.000 1.028 31 V CA 0.601 62.847 62.300 -0.091 0.000 1.074 31 V CB 0.098 31.861 31.823 -0.099 0.000 0.958 31 V HN -0.437 7.917 8.190 -0.147 -0.251 0.481 32 E N 7.239 127.416 120.200 -0.039 0.000 2.383 32 E HA -0.257 4.086 4.350 -0.012 0.000 0.257 32 E C -0.628 175.968 176.600 -0.007 0.000 1.079 32 E CA 1.146 57.540 56.400 -0.011 0.000 0.934 32 E CB -0.527 29.185 29.700 0.019 0.000 0.978 32 E HN 0.310 8.653 8.360 -0.029 0.000 0.462 33 L N 4.938 126.156 121.223 -0.009 0.000 2.185 33 L HA 0.067 4.407 4.340 -0.000 0.000 0.198 33 L C 0.753 177.665 176.870 0.069 0.000 1.079 33 L CA 0.971 55.817 54.840 0.010 0.000 0.780 33 L CB 0.664 42.716 42.059 -0.011 0.000 0.955 33 L HN 0.454 8.673 8.230 -0.019 0.000 0.462 34 G N -2.713 106.149 108.800 0.104 0.000 2.740 34 G HA2 0.359 4.424 3.960 0.176 0.000 0.296 34 G HA3 0.359 4.441 3.960 0.204 0.000 0.296 34 G C -2.691 172.313 174.900 0.173 0.000 1.439 34 G CA -0.520 44.681 45.100 0.169 0.000 1.066 34 G HN -0.714 7.627 8.290 0.085 0.000 0.527 35 S N 3.110 118.914 115.700 0.173 0.000 2.610 35 S HA 0.512 5.201 4.470 0.167 -0.118 0.273 35 S C -0.275 174.379 174.600 0.090 0.000 1.274 35 S CA -0.774 57.515 58.200 0.148 0.000 1.023 35 S CB 1.491 64.770 63.200 0.133 0.000 0.962 35 S HN 0.214 8.643 8.310 0.198 0.000 0.523 36 G N -0.643 108.219 108.800 0.104 0.000 2.623 36 G HA2 0.465 4.413 3.960 -0.021 0.000 0.290 36 G HA3 0.465 4.457 3.960 0.052 0.000 0.290 36 G C -2.991 171.961 174.900 0.086 0.000 1.437 36 G CA 0.268 45.398 45.100 0.050 0.000 0.798 36 G HN 0.385 8.764 8.290 0.148 0.000 0.488 37 V N 0.793 120.754 119.914 0.080 0.000 2.350 37 V HA 0.327 4.618 4.120 0.085 -0.120 0.276 37 V C -1.726 174.444 176.094 0.126 0.000 1.028 37 V CA -1.464 60.892 62.300 0.094 0.000 0.860 37 V CB 0.999 32.856 31.823 0.057 0.000 0.990 37 V HN 0.029 8.261 8.190 0.069 0.000 0.453 38 M N 8.868 128.533 119.600 0.108 0.000 2.216 38 M HA 0.126 4.632 4.480 0.044 0.000 0.356 38 M C -2.360 174.012 176.300 0.121 0.000 1.205 38 M CA -0.739 54.614 55.300 0.087 0.000 1.122 38 M CB 2.095 34.733 32.600 0.064 0.000 1.571 38 M HN 0.946 9.207 8.290 0.120 0.101 0.464 39 E N 5.994 126.231 120.200 0.061 0.000 2.266 39 E HA 0.491 4.900 4.350 0.099 0.000 0.268 39 E C -2.541 174.088 176.600 0.047 0.000 0.879 39 E CA -2.223 54.217 56.400 0.066 0.000 0.762 39 E CB 4.049 33.790 29.700 0.069 0.000 1.199 39 E HN 0.742 9.097 8.360 -0.009 0.000 0.422 40 L N 3.793 125.065 121.223 0.083 0.000 2.376 40 L HA 0.324 4.734 4.340 0.116 0.000 0.275 40 L C -0.488 176.440 176.870 0.097 0.000 0.987 40 L CA -0.654 54.245 54.840 0.099 0.000 0.828 40 L CB 2.853 44.954 42.059 0.070 0.000 1.249 40 L HN 0.299 8.587 8.230 0.097 0.000 0.409 41 T N 0.418 115.043 114.554 0.118 0.000 2.876 41 T HA 0.331 4.724 4.350 0.071 0.000 0.289 41 T C 0.386 175.177 174.700 0.151 0.000 1.014 41 T CA -2.336 59.817 62.100 0.087 0.000 0.986 41 T CB 3.236 72.120 68.868 0.027 0.000 1.021 41 T HN -0.046 8.282 8.240 0.146 0.000 0.458 42 Q N 1.603 121.468 119.800 0.109 0.000 2.182 42 Q HA -0.441 3.981 4.340 0.136 0.000 0.213 42 Q C 1.095 177.195 176.000 0.167 0.000 1.000 42 Q CA 3.013 58.892 55.803 0.127 0.000 0.889 42 Q CB -0.644 28.132 28.738 0.064 0.000 0.932 42 Q HN 0.441 8.753 8.270 0.070 0.000 0.415 43 S N -2.257 113.483 115.700 0.066 0.000 2.404 43 S HA -0.284 4.189 4.470 0.005 0.000 0.216 43 S C 0.190 174.702 174.600 -0.146 0.000 1.039 43 S CA 2.813 61.003 58.200 -0.016 0.000 1.062 43 S CB 0.314 63.481 63.200 -0.055 0.000 1.046 43 S HN -0.058 8.265 8.310 0.045 0.014 0.415 44 E N -3.705 116.320 120.200 -0.292 0.000 2.442 44 E HA 0.171 3.595 4.350 -1.544 0.000 0.271 44 E C -1.489 174.759 176.600 -0.586 0.000 1.002 44 E CA -1.926 54.012 56.400 -0.770 0.000 0.864 44 E CB 2.139 31.530 29.700 -0.516 0.000 1.573 44 E HN -0.775 7.483 8.360 -0.170 0.000 0.456 45 L N 1.395 122.232 121.223 -0.642 0.000 2.290 45 L HA 0.070 4.421 4.340 0.018 0.000 0.284 45 L C -1.785 174.998 176.870 -0.146 0.000 1.078 45 L CA -0.188 54.566 54.840 -0.144 0.000 0.815 45 L CB 1.146 43.227 42.059 0.037 0.000 1.162 45 L HN 0.181 7.894 8.230 -0.861 0.000 0.435 46 V N 5.918 125.752 119.914 -0.134 0.000 2.628 46 V HA 0.600 4.668 4.120 -0.326 -0.143 0.306 46 V C -2.021 173.921 176.094 -0.252 0.000 1.045 46 V CA -2.437 59.709 62.300 -0.257 0.000 0.905 46 V CB 2.777 34.419 31.823 -0.303 0.000 0.997 46 V HN 0.476 8.622 8.190 -0.072 0.000 0.436 47 L N 4.966 126.000 121.223 -0.316 0.000 2.349 47 L HA 0.432 4.695 4.340 -0.128 0.000 0.278 47 L C -2.041 174.671 176.870 -0.264 0.000 0.996 47 L CA -1.282 53.443 54.840 -0.191 0.000 0.825 47 L CB 2.847 44.916 42.059 0.016 0.000 1.243 47 L HN 0.377 8.366 8.230 -0.401 0.000 0.412 48 H N 6.346 125.392 119.070 -0.040 0.000 2.668 48 H HA 0.231 4.751 4.556 -0.060 0.000 0.303 48 H C -1.531 173.760 175.328 -0.062 0.000 1.074 48 H CA 0.489 56.506 56.048 -0.051 0.000 1.406 48 H CB 0.616 30.350 29.762 -0.047 0.000 1.442 48 H HN 0.700 8.945 8.280 -0.057 0.000 0.482 49 L N 2.229 123.468 121.223 0.026 0.000 2.183 49 L HA 0.282 4.511 4.340 -0.185 0.000 0.253 49 L C -0.564 176.259 176.870 -0.078 0.000 1.048 49 L CA -1.909 52.873 54.840 -0.097 0.000 0.890 49 L CB 2.691 44.715 42.059 -0.058 0.000 1.476 49 L HN 0.161 8.413 8.230 0.038 0.000 0.455 50 H N -0.724 118.392 119.070 0.077 0.000 2.815 50 H HA -0.093 4.496 4.556 0.054 0.000 0.389 50 H C 0.566 175.921 175.328 0.046 0.000 1.585 50 H CA 0.858 56.941 56.048 0.058 0.000 1.472 50 H CB 0.472 30.267 29.762 0.055 0.000 1.519 50 H HN 0.127 8.032 8.280 -0.624 0.000 0.603 51 R N -1.339 119.272 120.500 0.183 0.000 2.165 51 R HA -0.354 4.034 4.340 0.079 0.000 0.254 51 R C 0.407 176.756 176.300 0.081 0.000 1.153 51 R CA 1.735 57.894 56.100 0.099 0.000 0.971 51 R CB -0.496 29.848 30.300 0.073 0.000 0.878 51 R HN 0.250 8.645 8.270 0.208 0.000 0.449 52 R N -0.875 119.686 120.500 0.102 0.000 2.538 52 R HA -0.211 4.162 4.340 0.055 0.000 0.273 52 R C -0.164 176.159 176.300 0.039 0.000 0.967 52 R CA -0.023 56.120 56.100 0.072 0.000 1.101 52 R CB 0.265 30.623 30.300 0.097 0.000 0.908 52 R HN -0.249 8.094 8.270 0.146 0.015 0.411 53 E N 2.732 122.940 120.200 0.014 0.000 2.570 53 E HA -0.266 4.075 4.350 -0.015 0.000 0.274 53 E C -1.132 175.442 176.600 -0.044 0.000 1.073 53 E CA 0.939 57.328 56.400 -0.018 0.000 1.005 53 E CB 0.463 30.144 29.700 -0.031 0.000 1.008 53 E HN 0.013 8.383 8.360 0.018 0.000 0.460 54 A N 0.468 123.238 122.820 -0.082 0.000 2.271 54 A HA 0.092 4.341 4.320 -0.118 0.000 0.288 54 A C -1.172 176.265 177.584 -0.245 0.000 1.094 54 A CA -0.610 51.340 52.037 -0.145 0.000 0.828 54 A CB 2.193 21.098 19.000 -0.158 0.000 1.091 54 A HN 0.273 8.378 8.150 -0.076 0.000 0.493 55 V N 0.271 119.958 119.914 -0.379 0.000 2.555 55 V HA 0.298 4.091 4.120 -0.546 0.000 0.302 55 V C -1.245 174.313 176.094 -0.893 0.000 1.038 55 V CA -0.849 61.048 62.300 -0.672 0.000 0.887 55 V CB 2.066 33.370 31.823 -0.865 0.000 0.991 55 V HN -0.273 7.712 8.190 -0.341 0.000 0.434 56 R N 4.168 124.117 120.500 -0.917 0.000 2.561 56 R HA 0.764 4.926 4.340 -0.637 -0.204 0.297 56 R C -1.417 174.428 176.300 -0.759 0.000 0.969 56 R CA -1.186 54.486 56.100 -0.713 0.000 0.879 56 R CB 2.775 32.825 30.300 -0.416 0.000 1.178 56 R HN 0.303 8.078 8.270 -0.824 0.000 0.445 57 W N 2.048 123.219 121.300 -0.216 0.000 2.554 57 W HA 0.494 5.068 4.660 -0.144 0.000 0.324 57 W C -2.918 173.398 176.519 -0.338 0.000 1.018 57 W CA -2.748 54.476 57.345 -0.201 0.000 1.243 57 W CB 2.270 31.648 29.460 -0.135 0.000 1.345 57 W HN 0.912 8.854 8.180 -0.203 0.116 0.441 58 P HA 0.200 4.317 4.420 -0.505 0.000 0.271 58 P C -0.158 176.992 177.300 -0.250 0.000 1.220 58 P CA -0.647 62.273 63.100 -0.300 0.000 0.768 58 P CB 0.899 32.483 31.700 -0.194 0.000 0.848 59 Y N 3.054 123.251 120.300 -0.172 0.000 2.128 59 Y HA -0.411 4.023 4.550 -0.193 0.000 0.284 59 Y C 2.418 178.070 175.900 -0.413 0.000 1.154 59 Y CA 2.788 60.750 58.100 -0.230 0.000 1.149 59 Y CB -1.032 37.318 38.460 -0.182 0.000 0.976 59 Y HN 0.314 8.076 8.280 -0.864 0.000 0.505 60 L N -4.887 115.956 121.223 -0.634 0.000 2.151 60 L HA -0.292 2.018 4.340 -3.383 0.000 0.215 60 L C 0.644 177.201 176.870 -0.522 0.000 1.084 60 L CA 2.924 56.930 54.840 -1.389 0.000 0.764 60 L CB -1.328 40.166 42.059 -0.943 0.000 0.891 60 L HN -0.068 7.889 8.230 -0.455 0.000 0.435 61 C N -3.811 115.354 119.300 -0.225 0.000 2.485 61 C HA -0.182 4.259 4.460 -0.032 0.000 0.278 61 C C -0.007 175.011 174.990 0.046 0.000 1.356 61 C CA 2.253 61.244 59.018 -0.045 0.000 1.747 61 C CB 0.859 28.603 27.740 0.007 0.000 2.001 61 C HN -0.695 7.259 8.230 -0.226 0.140 0.501 62 L N 1.752 123.012 121.223 0.061 0.000 2.774 62 L HA -0.278 4.371 4.340 0.191 -0.195 0.284 62 L C 0.047 177.063 176.870 0.243 0.000 1.149 62 L CA 0.972 55.908 54.840 0.160 0.000 1.069 62 L CB -1.454 40.670 42.059 0.108 0.000 1.407 62 L HN -0.270 7.848 8.230 0.004 0.115 0.460 63 R N 2.416 123.052 120.500 0.227 0.000 2.073 63 R HA -0.244 4.237 4.340 0.235 0.000 0.229 63 R C -0.485 176.032 176.300 0.361 0.000 1.120 63 R CA 2.428 58.669 56.100 0.235 0.000 0.967 63 R CB 1.072 31.450 30.300 0.131 0.000 0.862 63 R HN -0.126 8.257 8.270 0.187 0.000 0.436 64 R N -6.840 113.871 120.500 0.352 0.000 2.771 64 R HA 1.010 5.768 4.340 0.316 -0.229 0.274 64 R C -2.073 174.448 176.300 0.370 0.000 0.987 64 R CA -2.171 54.114 56.100 0.309 0.000 0.908 64 R CB 3.805 34.219 30.300 0.191 0.000 1.213 64 R HN -0.750 7.690 8.270 0.284 0.000 0.468 65 Y N -3.886 116.521 120.300 0.179 0.000 2.521 65 Y HA 0.439 5.231 4.550 0.403 0.000 0.328 65 Y C -2.554 173.694 175.900 0.579 0.000 1.151 65 Y CA -1.146 57.183 58.100 0.381 0.000 1.054 65 Y CB 2.274 40.966 38.460 0.387 0.000 1.338 65 Y HN 0.195 8.303 8.280 -0.288 0.000 0.453 66 G N 0.049 109.357 108.800 0.847 0.000 2.798 66 G HA2 0.817 5.172 3.960 0.518 0.000 0.286 66 G HA3 0.817 5.213 3.960 0.678 -0.030 0.286 66 G C -3.171 172.095 174.900 0.609 0.000 1.389 66 G CA -1.427 44.067 45.100 0.658 0.000 0.894 66 G HN 0.608 9.491 8.290 0.988 0.000 0.488 67 Y N -4.516 115.772 120.300 -0.019 0.000 2.436 67 Y HA 0.437 5.172 4.550 0.155 -0.092 0.327 67 Y C -3.118 172.715 175.900 -0.112 0.000 1.138 67 Y CA -2.086 56.017 58.100 0.004 0.000 1.042 67 Y CB 2.089 40.545 38.460 -0.006 0.000 1.302 67 Y HN -0.395 7.984 8.280 0.166 0.000 0.439 68 D N 1.620 121.885 120.400 -0.225 0.000 2.487 68 D HA 0.248 4.618 4.640 -0.450 0.000 0.262 68 D C 1.773 177.918 176.300 -0.259 0.000 1.130 68 D CA -2.265 51.548 54.000 -0.312 0.000 1.038 68 D CB 2.332 43.026 40.800 -0.177 0.000 1.142 68 D HN 0.031 8.270 8.370 -0.015 0.122 0.575 69 S N -0.174 115.403 115.700 -0.205 0.000 2.393 69 S HA -0.298 4.086 4.470 -0.143 0.000 0.235 69 S C -0.212 174.364 174.600 -0.040 0.000 1.061 69 S CA 3.920 62.048 58.200 -0.120 0.000 1.129 69 S CB 0.125 63.277 63.200 -0.080 0.000 1.011 69 S HN 0.392 8.580 8.310 -0.203 0.000 0.436 70 N N -2.178 116.514 118.700 -0.014 0.000 2.517 70 N HA 0.215 5.082 4.740 0.062 -0.089 0.285 70 N C -2.020 173.531 175.510 0.069 0.000 1.528 70 N CA -0.902 52.172 53.050 0.040 0.000 0.892 70 N CB 1.121 39.629 38.487 0.035 0.000 1.356 70 N HN 0.121 8.485 8.380 -0.037 -0.006 0.495 71 L N -0.439 120.829 121.223 0.075 0.000 2.371 71 L HA 0.461 5.004 4.340 0.146 -0.115 0.262 71 L C -2.535 174.497 176.870 0.269 0.000 1.006 71 L CA -0.435 54.474 54.840 0.116 0.000 0.818 71 L CB 4.634 46.692 42.059 -0.003 0.000 1.354 71 L HN -0.517 7.610 8.230 0.040 0.127 0.415 72 F N 6.419 126.454 119.950 0.141 0.000 2.745 72 F HA 0.477 5.165 4.527 0.268 0.000 0.343 72 F C -2.878 173.096 175.800 0.291 0.000 1.196 72 F CA -1.246 56.905 58.000 0.252 0.000 1.021 72 F CB 2.662 41.826 39.000 0.274 0.000 1.297 72 F HN 0.682 9.171 8.300 0.315 0.000 0.486 73 S N 7.978 123.582 115.700 -0.160 0.000 2.521 73 S HA 0.925 5.330 4.470 -0.429 -0.192 0.295 73 S C -1.881 172.751 174.600 0.053 0.000 1.098 73 S CA -2.176 55.843 58.200 -0.302 0.000 0.999 73 S CB 2.330 65.210 63.200 -0.533 0.000 1.034 73 S HN -0.201 8.166 8.310 0.095 0.000 0.483 74 F N 1.034 120.985 119.950 0.001 0.000 2.643 74 F HA 0.436 5.182 4.527 0.365 0.000 0.314 74 F C -3.086 172.805 175.800 0.152 0.000 1.096 74 F CA -1.937 56.152 58.000 0.148 0.000 0.953 74 F CB 2.676 41.655 39.000 -0.034 0.000 1.345 74 F HN 0.108 7.922 8.300 -0.812 0.000 0.468 75 E N 0.699 121.098 120.200 0.331 0.000 2.158 75 E HA 0.506 5.058 4.350 0.098 -0.143 0.271 75 E C -1.260 175.494 176.600 0.256 0.000 0.911 75 E CA -2.209 54.300 56.400 0.183 0.000 0.767 75 E CB 3.196 32.934 29.700 0.064 0.000 1.120 75 E HN -0.120 8.487 8.360 0.411 0.000 0.405 76 S N 7.297 123.140 115.700 0.239 0.000 2.474 76 S HA 0.353 4.958 4.470 0.225 0.000 0.321 76 S C -0.361 174.357 174.600 0.195 0.000 1.080 76 S CA -0.622 57.722 58.200 0.240 0.000 1.106 76 S CB 2.421 65.777 63.200 0.260 0.000 0.984 76 S HN -0.412 8.028 8.310 0.217 0.000 0.464 77 G N 3.298 112.188 108.800 0.150 0.000 2.846 77 G HA2 -0.209 3.806 3.960 0.091 0.000 0.257 77 G HA3 -0.209 3.805 3.960 0.090 0.000 0.257 77 G C -0.738 174.234 174.900 0.120 0.000 1.253 77 G CA 0.002 45.167 45.100 0.110 0.000 0.918 77 G HN 0.436 8.813 8.290 0.145 0.000 0.597 78 R N -1.753 118.799 120.500 0.086 0.000 3.298 78 R HA -0.067 4.415 4.340 0.105 -0.079 0.249 78 R C -0.467 175.877 176.300 0.072 0.000 1.563 78 R CA 0.521 56.670 56.100 0.082 0.000 1.378 78 R CB -1.180 29.152 30.300 0.054 0.000 1.250 78 R HN 0.320 8.630 8.270 0.067 0.000 0.580 79 R N -0.642 119.907 120.500 0.081 0.000 2.700 79 R HA 0.109 4.474 4.340 0.043 0.000 0.399 79 R C -1.321 175.016 176.300 0.062 0.000 1.115 79 R CA -0.329 55.805 56.100 0.055 0.000 1.058 79 R CB 0.128 30.448 30.300 0.035 0.000 1.389 79 R HN -0.522 7.683 8.270 0.104 0.127 0.582 80 C N -2.831 116.531 119.300 0.103 0.000 2.898 80 C HA 0.354 4.834 4.460 0.033 0.000 0.304 80 C C 0.197 175.238 174.990 0.085 0.000 1.237 80 C CA -3.477 55.602 59.018 0.102 0.000 1.529 80 C CB 3.672 31.566 27.740 0.256 0.000 2.021 80 C HN -0.592 7.648 8.230 0.124 0.064 0.474 81 Q N 3.064 122.864 119.800 0.001 0.000 1.954 81 Q HA -0.449 3.890 4.340 -0.001 0.000 0.215 81 Q C 1.023 177.069 176.000 0.077 0.000 1.026 81 Q CA 3.303 59.104 55.803 -0.004 0.000 0.881 81 Q CB -0.229 28.455 28.738 -0.090 0.000 0.977 81 Q HN 0.746 8.978 8.270 -0.063 0.000 0.416 82 T N -6.705 107.930 114.554 0.135 0.000 2.685 82 T HA -0.357 4.118 4.350 0.209 0.000 0.268 82 T C 0.621 175.493 174.700 0.287 0.000 1.034 82 T CA 1.892 64.153 62.100 0.268 0.000 1.149 82 T CB 0.031 69.165 68.868 0.443 0.000 0.860 82 T HN 0.048 8.329 8.240 0.067 0.000 0.449 83 G N 1.565 110.539 108.800 0.291 0.000 2.549 83 G HA2 -0.269 3.866 3.960 0.173 0.000 0.404 83 G HA3 -0.269 3.791 3.960 0.166 0.000 0.404 83 G C -2.020 173.032 174.900 0.253 0.000 1.292 83 G CA -0.857 44.374 45.100 0.218 0.000 0.935 83 G HN -0.914 7.489 8.290 0.317 0.077 0.512 84 Q N 2.800 122.687 119.800 0.146 0.000 2.361 84 Q HA 0.075 4.738 4.340 0.132 -0.244 0.276 84 Q C -0.512 175.506 176.000 0.030 0.000 1.022 84 Q CA 0.897 56.760 55.803 0.099 0.000 0.898 84 Q CB 0.766 29.531 28.738 0.044 0.000 1.246 84 Q HN 0.055 8.390 8.270 0.109 0.000 0.410 85 G N 0.983 109.756 108.800 -0.045 0.000 2.320 85 G HA2 0.016 3.821 3.960 -0.259 0.000 0.297 85 G HA3 0.016 3.682 3.960 -0.491 0.000 0.297 85 G C -3.270 171.374 174.900 -0.427 0.000 1.344 85 G CA -0.207 44.707 45.100 -0.310 0.000 0.851 85 G HN -0.466 8.006 8.290 0.016 -0.172 0.567 86 I N -0.365 119.821 120.570 -0.640 0.000 2.448 86 I HA 0.450 4.560 4.170 -0.329 -0.138 0.281 86 I C -1.102 174.579 176.117 -0.727 0.000 1.027 86 I CA -0.991 60.018 61.300 -0.484 0.000 1.111 86 I CB 1.891 39.776 38.000 -0.192 0.000 1.236 86 I HN 0.162 7.963 8.210 -0.682 0.000 0.452 87 F N 7.391 127.022 119.950 -0.530 0.000 2.415 87 F HA 0.496 4.731 4.527 -0.486 0.000 0.348 87 F C -1.177 174.182 175.800 -0.735 0.000 1.119 87 F CA -1.995 55.620 58.000 -0.641 0.000 1.069 87 F CB 1.945 40.567 39.000 -0.629 0.000 1.124 87 F HN -0.376 7.654 8.300 -0.450 0.000 0.472 88 A N 2.770 125.253 122.820 -0.561 0.000 2.343 88 A HA 0.767 5.146 4.320 -0.219 -0.191 0.316 88 A C -2.104 175.192 177.584 -0.479 0.000 1.104 88 A CA -1.637 50.167 52.037 -0.388 0.000 0.768 88 A CB 2.962 21.767 19.000 -0.325 0.000 1.213 88 A HN 0.467 8.280 8.150 -0.562 0.000 0.456 89 F N 0.635 120.583 119.950 -0.004 0.000 2.577 89 F HA 0.520 5.238 4.527 0.066 -0.151 0.318 89 F C -0.699 175.176 175.800 0.125 0.000 1.065 89 F CA -2.934 55.127 58.000 0.101 0.000 0.929 89 F CB 4.304 43.427 39.000 0.205 0.000 1.237 89 F HN 0.724 9.323 8.300 0.498 0.000 0.468 90 K N 1.598 122.161 120.400 0.272 0.000 2.248 90 K HA 0.263 4.797 4.320 0.167 -0.114 0.281 90 K C -0.968 175.756 176.600 0.207 0.000 1.054 90 K CA 0.124 56.523 56.287 0.186 0.000 0.903 90 K CB 0.723 33.286 32.500 0.105 0.000 1.077 90 K HN 0.318 8.612 8.250 0.256 0.109 0.474 91 C N 4.359 123.774 119.300 0.191 0.000 2.832 91 C HA 0.205 4.759 4.460 0.157 0.000 0.383 91 C C -0.120 174.949 174.990 0.132 0.000 1.046 91 C CA -1.106 58.013 59.018 0.168 0.000 1.242 91 C CB 1.735 29.586 27.740 0.185 0.000 1.693 91 C HN 0.135 8.475 8.230 0.184 0.000 0.497 92 S N 8.004 123.773 115.700 0.115 0.000 2.465 92 S HA -0.252 4.431 4.470 0.081 -0.163 0.241 92 S C 0.520 175.182 174.600 0.103 0.000 1.000 92 S CA 2.841 61.098 58.200 0.096 0.000 0.964 92 S CB -0.393 62.858 63.200 0.085 0.000 0.763 92 S HN 0.720 9.100 8.310 0.117 0.000 0.512 93 R N 0.066 120.638 120.500 0.121 0.000 2.480 93 R HA 0.141 4.547 4.340 0.110 0.000 0.277 93 R C 0.177 176.440 176.300 -0.062 0.000 1.008 93 R CA -0.928 55.235 56.100 0.105 0.000 1.090 93 R CB -0.691 29.792 30.300 0.304 0.000 1.234 93 R HN -0.757 7.540 8.270 0.141 0.058 0.549 94 A N 0.559 123.387 122.820 0.012 0.000 1.986 94 A HA -0.333 3.873 4.320 -0.190 0.000 0.220 94 A C 1.001 178.600 177.584 0.024 0.000 1.171 94 A CA 3.624 55.664 52.037 0.004 0.000 0.640 94 A CB -0.794 18.340 19.000 0.223 0.000 0.811 94 A HN 0.259 8.278 8.150 0.080 0.179 0.451 95 E N -2.182 118.107 120.200 0.149 0.000 2.077 95 E HA -0.368 4.093 4.350 0.186 0.000 0.193 95 E C 1.675 178.225 176.600 -0.082 0.000 0.989 95 E CA 3.280 59.776 56.400 0.160 0.000 0.800 95 E CB -0.394 29.459 29.700 0.255 0.000 0.746 95 E HN 0.346 8.770 8.360 0.144 0.023 0.452 96 E N -0.682 119.435 120.200 -0.138 0.000 2.072 96 E HA -0.250 4.047 4.350 -0.089 0.000 0.191 96 E C 2.681 178.995 176.600 -0.477 0.000 0.985 96 E CA 2.759 59.037 56.400 -0.203 0.000 0.801 96 E CB -0.007 29.669 29.700 -0.040 0.000 0.750 96 E HN -0.627 7.583 8.360 -0.094 0.094 0.452 97 I N -0.167 119.898 120.570 -0.841 0.000 2.179 97 I HA -0.494 3.078 4.170 -0.996 0.000 0.242 97 I C 1.764 177.480 176.117 -0.668 0.000 1.088 97 I CA 4.512 65.222 61.300 -0.983 0.000 1.357 97 I CB 0.017 37.251 38.000 -1.278 0.000 1.051 97 I HN -0.277 7.444 8.210 -0.814 0.000 0.409 98 F N 0.828 120.364 119.950 -0.690 0.000 2.102 98 F HA -0.498 3.864 4.527 -0.276 0.000 0.298 98 F C 1.143 176.727 175.800 -0.359 0.000 1.105 98 F CA 4.331 62.063 58.000 -0.447 0.000 1.239 98 F CB 0.270 38.911 39.000 -0.598 0.000 0.991 98 F HN 0.207 8.256 8.300 -0.418 0.000 0.474 99 N N -0.792 117.776 118.700 -0.219 0.000 2.084 99 N HA -0.351 4.258 4.740 -0.219 0.000 0.190 99 N C 2.396 177.743 175.510 -0.270 0.000 1.030 99 N CA 3.031 55.960 53.050 -0.201 0.000 0.849 99 N CB -0.385 38.062 38.487 -0.066 0.000 1.012 99 N HN -0.145 8.151 8.380 -0.139 0.000 0.423 100 L N 0.479 121.543 121.223 -0.265 0.000 2.005 100 L HA -0.261 3.978 4.340 -0.169 0.000 0.207 100 L C 1.033 177.701 176.870 -0.337 0.000 1.072 100 L CA 2.648 57.349 54.840 -0.232 0.000 0.744 100 L CB -0.363 41.597 42.059 -0.166 0.000 0.895 100 L HN 0.027 7.984 8.230 -0.276 0.108 0.433 101 L N -1.476 119.480 121.223 -0.446 0.000 2.021 101 L HA -0.543 3.424 4.340 -0.621 0.000 0.215 101 L C 1.467 177.935 176.870 -0.669 0.000 1.074 101 L CA 3.569 58.049 54.840 -0.599 0.000 0.760 101 L CB -0.418 41.291 42.059 -0.583 0.000 0.889 101 L HN 0.328 8.177 8.230 -0.447 0.113 0.433 102 Q N -5.096 114.350 119.800 -0.591 0.000 2.297 102 Q HA -0.287 3.788 4.340 -0.442 0.000 0.204 102 Q C 2.188 178.020 176.000 -0.279 0.000 0.962 102 Q CA 2.443 57.992 55.803 -0.423 0.000 0.879 102 Q CB -0.668 27.869 28.738 -0.337 0.000 0.947 102 Q HN -0.272 7.623 8.270 -0.625 0.000 0.462 103 D N 0.636 120.874 120.400 -0.270 0.000 2.194 103 D HA -0.149 4.550 4.640 -0.132 -0.138 0.204 103 D C 1.974 178.173 176.300 -0.169 0.000 0.964 103 D CA 2.792 56.688 54.000 -0.174 0.000 0.846 103 D CB 0.547 41.264 40.800 -0.138 0.000 0.962 103 D HN -0.128 7.867 8.370 -0.319 0.183 0.490 104 L N -1.583 119.487 121.223 -0.255 0.000 2.062 104 L HA -0.173 4.096 4.340 -0.118 0.000 0.202 104 L C 2.221 178.973 176.870 -0.198 0.000 1.079 104 L CA 2.611 57.319 54.840 -0.220 0.000 0.755 104 L CB 0.221 42.109 42.059 -0.284 0.000 0.913 104 L HN -0.173 7.750 8.230 -0.346 0.099 0.445 105 M N -4.233 115.129 119.600 -0.396 0.000 2.192 105 M HA -0.361 4.174 4.480 0.091 0.000 0.259 105 M C 1.666 177.989 176.300 0.038 0.000 1.071 105 M CA 3.050 58.275 55.300 -0.124 0.000 1.082 105 M CB -0.503 31.966 32.600 -0.218 0.000 1.373 105 M HN -0.444 7.427 8.290 -0.697 0.000 0.408 106 Q N -2.440 117.323 119.800 -0.061 0.000 2.096 106 Q HA -0.162 4.155 4.340 -0.039 0.000 0.197 106 Q C 1.261 177.241 176.000 -0.033 0.000 0.964 106 Q CA 2.184 57.961 55.803 -0.044 0.000 0.838 106 Q CB -0.131 28.572 28.738 -0.058 0.000 0.906 106 Q HN -0.511 7.646 8.270 -0.141 0.029 0.444 107 C N -1.095 118.184 119.300 -0.035 0.000 2.397 107 C HA -0.339 4.107 4.460 -0.023 0.000 0.282 107 C C 0.595 175.585 174.990 0.001 0.000 1.252 107 C CA 1.885 60.892 59.018 -0.018 0.000 1.811 107 C CB -0.962 26.768 27.740 -0.017 0.000 2.027 107 C HN -0.504 7.610 8.230 -0.060 0.080 0.503 108 N N -0.605 118.109 118.700 0.024 0.000 2.492 108 N HA -0.101 4.665 4.740 0.044 0.000 0.260 108 N C -0.905 174.602 175.510 -0.005 0.000 1.215 108 N CA 1.187 54.262 53.050 0.042 0.000 0.923 108 N CB 1.120 39.681 38.487 0.124 0.000 1.092 108 N HN -0.689 7.663 8.380 0.034 0.048 0.448 109 S N 2.072 117.772 115.700 -0.000 0.000 2.560 109 S HA -0.149 4.307 4.470 -0.023 0.000 0.323 109 S C -1.042 173.529 174.600 -0.048 0.000 1.191 109 S CA 1.191 59.379 58.200 -0.019 0.000 1.231 109 S CB -0.802 62.395 63.200 -0.005 0.000 1.224 109 S HN 0.253 8.573 8.310 0.017 0.000 0.545 110 I N 5.078 125.599 120.570 -0.082 0.000 2.656 110 I HA -0.011 4.093 4.170 -0.111 0.000 0.292 110 I C -1.249 174.809 176.117 -0.099 0.000 1.144 110 I CA -0.694 60.528 61.300 -0.131 0.000 1.038 110 I CB 3.270 41.102 38.000 -0.279 0.000 1.244 110 I HN -0.486 7.683 8.210 -0.069 0.000 0.420 111 N N 6.616 125.266 118.700 -0.083 0.000 2.442 111 N HA 0.107 4.820 4.740 -0.046 0.000 0.265 111 N C -1.002 174.473 175.510 -0.058 0.000 1.138 111 N CA 0.189 53.205 53.050 -0.056 0.000 0.956 111 N CB 0.200 38.663 38.487 -0.039 0.000 1.067 111 N HN 0.108 8.436 8.380 -0.086 0.000 0.474 112 V N 4.323 124.212 119.914 -0.043 0.000 2.709 112 V HA 0.301 4.404 4.120 -0.029 0.000 0.308 112 V C -0.935 175.151 176.094 -0.012 0.000 1.062 112 V CA -0.558 61.724 62.300 -0.029 0.000 0.901 112 V CB 2.070 33.875 31.823 -0.030 0.000 1.003 112 V HN 0.264 8.432 8.190 -0.037 0.000 0.425 113 M N 7.245 126.844 119.600 -0.002 0.000 2.788 113 M HA 0.483 4.964 4.480 0.002 0.000 0.291 113 M C -1.632 174.677 176.300 0.014 0.000 1.213 113 M CA -1.203 54.100 55.300 0.004 0.000 0.768 113 M CB 1.610 34.211 32.600 0.002 0.000 1.766 113 M HN -0.233 8.057 8.290 0.000 0.000 0.460 114 E N 0.211 120.420 120.200 0.015 0.000 2.197 114 E HA 0.221 4.588 4.350 0.028 0.000 0.281 114 E C -1.287 175.327 176.600 0.023 0.000 0.995 114 E CA -0.193 56.220 56.400 0.022 0.000 0.808 114 E CB 0.427 30.138 29.700 0.018 0.000 1.093 114 E HN 0.124 8.491 8.360 0.011 0.000 0.394 115 E N 4.314 124.533 120.200 0.033 0.000 2.356 115 E HA 0.263 4.627 4.350 0.025 0.000 0.275 115 E C -2.124 174.500 176.600 0.040 0.000 0.904 115 E CA -2.524 53.896 56.400 0.033 0.000 0.757 115 E CB 0.470 30.189 29.700 0.033 0.000 1.232 115 E HN 0.227 8.611 8.360 0.040 0.000 0.442 116 P HA 0.133 4.573 4.420 0.034 0.000 0.271 116 P C -0.934 176.395 177.300 0.048 0.000 1.216 116 P CA -0.203 62.917 63.100 0.035 0.000 0.776 116 P CB 0.623 32.338 31.700 0.025 0.000 0.881 117 V N 2.325 122.271 119.914 0.053 0.000 2.715 117 V HA -0.078 4.105 4.120 0.105 0.000 0.299 117 V C -0.361 175.767 176.094 0.057 0.000 1.054 117 V CA 0.050 62.393 62.300 0.072 0.000 1.077 117 V CB 0.346 32.207 31.823 0.063 0.000 0.972 117 V HN -0.197 8.019 8.190 0.043 0.000 0.484 118 I N 4.260 124.869 120.570 0.066 0.000 2.569 118 I HA 0.136 4.326 4.170 0.034 0.000 0.296 118 I C -0.310 175.835 176.117 0.046 0.000 1.028 118 I CA -1.804 59.521 61.300 0.043 0.000 1.082 118 I CB 1.940 39.956 38.000 0.027 0.000 1.264 118 I HN 0.132 8.400 8.210 0.095 0.000 0.429 119 I N 4.579 125.169 120.570 0.032 0.000 2.845 119 I HA -0.232 3.959 4.170 0.035 0.000 0.296 119 I C -0.122 176.013 176.117 0.030 0.000 1.216 119 I CA 0.983 62.301 61.300 0.030 0.000 1.438 119 I CB 0.242 38.254 38.000 0.020 0.000 1.342 119 I HN 0.103 8.329 8.210 0.026 0.000 0.577 120 T N 7.417 121.993 114.554 0.036 0.000 2.794 120 T HA 0.228 4.592 4.350 0.024 0.000 0.280 120 T C -0.923 173.790 174.700 0.022 0.000 0.987 120 T CA -0.637 61.482 62.100 0.032 0.000 0.993 120 T CB 0.701 69.599 68.868 0.050 0.000 0.939 120 T HN -0.013 8.250 8.240 0.038 0.000 0.449 121 S N 6.548 122.256 115.700 0.013 0.000 2.578 121 S HA 0.199 4.676 4.470 0.012 0.000 0.283 121 S C 0.765 175.371 174.600 0.010 0.000 1.195 121 S CA -0.587 57.619 58.200 0.010 0.000 1.050 121 S CB 1.151 64.354 63.200 0.005 0.000 1.012 121 S HN 0.177 8.493 8.310 0.009 0.000 0.511 122 G N 3.073 111.879 108.800 0.011 0.000 2.666 122 G HA2 0.159 4.127 3.960 0.015 0.000 0.207 122 G HA3 0.159 4.127 3.960 0.013 0.000 0.207 122 G C -0.818 174.085 174.900 0.006 0.000 1.481 122 G CA -0.379 44.728 45.100 0.011 0.000 1.071 122 G HN 0.179 8.475 8.290 0.010 0.000 0.572 123 S N -1.177 114.526 115.700 0.005 0.000 2.726 123 S HA 0.270 4.740 4.470 -0.000 0.000 0.308 123 S C 0.541 175.140 174.600 -0.001 0.000 1.115 123 S CA -0.310 57.891 58.200 0.001 0.000 0.965 123 S CB 1.487 64.687 63.200 0.000 0.000 1.145 123 S HN -0.229 8.086 8.310 0.008 0.000 0.532 124 S N 1.078 116.777 115.700 -0.003 0.000 2.371 124 S HA 0.142 4.610 4.470 -0.004 0.000 0.221 124 S C 0.053 174.650 174.600 -0.005 0.000 1.036 124 S CA 1.024 59.221 58.200 -0.004 0.000 0.965 124 S CB 0.500 63.697 63.200 -0.004 0.000 0.845 124 S HN 0.261 8.569 8.310 -0.003 0.000 0.475 125 G N 0.910 109.707 108.800 -0.005 0.000 1.875 125 G HA2 -0.071 3.885 3.960 -0.006 0.000 0.218 125 G HA3 -0.071 3.884 3.960 -0.007 0.000 0.218 125 G C -1.637 173.259 174.900 -0.008 0.000 1.648 125 G CA -0.512 44.584 45.100 -0.007 0.000 0.941 125 G HN -0.574 7.713 8.290 -0.005 0.000 0.689 126 S N 4.222 119.917 115.700 -0.009 0.000 2.572 126 S HA 0.427 4.891 4.470 -0.011 0.000 0.274 126 S C -0.621 173.970 174.600 -0.015 0.000 1.150 126 S CA -0.191 58.002 58.200 -0.012 0.000 0.944 126 S CB 1.727 64.919 63.200 -0.013 0.000 1.071 126 S HN -0.034 8.271 8.310 -0.008 0.000 0.479 127 S N 4.099 119.790 115.700 -0.016 0.000 2.618 127 S HA 0.489 4.944 4.470 -0.025 0.000 0.277 127 S C -0.767 173.821 174.600 -0.021 0.000 1.138 127 S CA 0.139 58.327 58.200 -0.020 0.000 0.844 127 S CB 2.090 65.282 63.200 -0.014 0.000 1.127 127 S HN 0.126 8.428 8.310 -0.014 0.000 0.474 128 G N 0.719 109.503 108.800 -0.027 0.000 2.791 128 G HA2 0.571 4.520 3.960 -0.018 0.000 0.158 128 G HA3 0.571 4.514 3.960 -0.029 0.000 0.158 128 G C -2.083 172.801 174.900 -0.027 0.000 1.193 128 G CA -0.555 44.529 45.100 -0.025 0.000 1.032 128 G HN 0.815 9.086 8.290 -0.032 0.000 0.557 129 S N -1.273 114.408 115.700 -0.031 0.000 2.643 129 S HA 0.165 4.616 4.470 -0.032 0.000 0.270 129 S C -0.886 173.692 174.600 -0.036 0.000 1.166 129 S CA -0.327 57.856 58.200 -0.028 0.000 0.815 129 S CB 1.527 64.719 63.200 -0.013 0.000 1.139 129 S HN -0.108 8.183 8.310 -0.031 0.000 0.472 130 S N 0.380 116.062 115.700 -0.030 0.000 2.525 130 S HA -0.144 4.296 4.470 -0.050 0.000 0.282 130 S C 0.035 174.623 174.600 -0.020 0.000 1.324 130 S CA 0.829 59.012 58.200 -0.028 0.000 1.025 130 S CB 0.388 63.584 63.200 -0.006 0.000 0.820 130 S HN 0.099 8.397 8.310 -0.021 0.000 0.514 131 G N 2.437 111.227 108.800 -0.016 0.000 2.704 131 G HA2 0.042 3.999 3.960 -0.004 0.000 0.151 131 G HA3 0.042 3.995 3.960 -0.011 0.000 0.151 131 G C -1.545 173.359 174.900 0.007 0.000 1.372 131 G CA 0.443 45.540 45.100 -0.006 0.000 0.765 131 G HN 0.464 8.743 8.290 -0.018 0.000 0.680 132 S N 1.226 116.934 115.700 0.013 0.000 2.718 132 S HA 0.278 4.764 4.470 0.026 0.000 0.300 132 S C -0.203 174.422 174.600 0.042 0.000 1.117 132 S CA -0.513 57.704 58.200 0.029 0.000 1.002 132 S CB 2.190 65.412 63.200 0.036 0.000 1.092 132 S HN -0.316 7.998 8.310 0.006 0.000 0.542 133 S N -0.090 115.641 115.700 0.051 0.000 2.593 133 S HA 0.086 4.595 4.470 0.065 0.000 0.269 133 S C -0.278 174.381 174.600 0.099 0.000 1.334 133 S CA -0.235 58.005 58.200 0.067 0.000 1.015 133 S CB 0.608 63.843 63.200 0.058 0.000 0.912 133 S HN 0.102 8.439 8.310 0.045 0.000 0.541 134 G N 0.052 108.927 108.800 0.125 0.000 2.340 134 G HA2 -0.144 3.922 3.960 0.175 0.000 0.282 134 G HA3 -0.144 3.951 3.960 0.225 0.000 0.282 134 G C -1.470 173.569 174.900 0.232 0.000 1.312 134 G CA -0.618 44.596 45.100 0.190 0.000 0.942 134 G HN -0.147 8.211 8.290 0.113 0.000 0.495 135 L N -1.633 119.809 121.223 0.364 0.000 2.505 135 L HA 0.089 4.601 4.340 0.287 0.000 0.226 135 L C -0.298 176.740 176.870 0.280 0.000 1.211 135 L CA -0.160 54.907 54.840 0.378 0.000 0.828 135 L CB 0.850 43.236 42.059 0.545 0.000 1.331 135 L HN -0.073 8.437 8.230 0.467 0.000 0.513 136 F N 1.927 121.911 119.950 0.056 0.000 2.445 136 F HA -0.014 4.482 4.527 -0.052 0.000 0.359 136 F C -0.947 174.698 175.800 -0.258 0.000 1.101 136 F CA 0.394 58.346 58.000 -0.079 0.000 1.177 136 F CB 1.280 40.222 39.000 -0.096 0.000 1.110 136 F HN 0.162 8.653 8.300 0.318 0.000 0.522 137 R N 6.350 126.423 120.500 -0.712 0.000 2.265 137 R HA 0.179 4.195 4.340 -0.790 -0.149 0.319 137 R C -0.671 175.300 176.300 -0.548 0.000 1.006 137 R CA -1.047 54.646 56.100 -0.678 0.000 0.880 137 R CB 0.607 30.560 30.300 -0.577 0.000 1.077 137 R HN 0.213 7.942 8.270 -0.902 0.000 0.454 138 L N 3.665 124.698 121.223 -0.318 0.000 2.379 138 L HA 0.137 4.470 4.340 -0.011 0.000 0.269 138 L C 0.392 177.182 176.870 -0.134 0.000 1.084 138 L CA -0.650 54.105 54.840 -0.141 0.000 0.802 138 L CB 0.885 42.845 42.059 -0.166 0.000 1.175 138 L HN 0.071 7.955 8.230 -0.399 0.107 0.448 139 R N -1.042 119.443 120.500 -0.026 0.000 2.105 139 R HA -0.090 4.233 4.340 -0.028 0.000 0.214 139 R C -0.506 175.855 176.300 0.101 0.000 1.091 139 R CA 1.304 57.422 56.100 0.031 0.000 1.007 139 R CB 0.534 30.883 30.300 0.083 0.000 0.912 139 R HN 0.305 8.598 8.270 0.039 0.000 0.450 140 H N -1.738 117.343 119.070 0.019 0.000 2.492 140 H HA 0.137 4.733 4.556 0.066 0.000 0.345 140 H C -1.322 174.067 175.328 0.102 0.000 1.136 140 H CA -1.603 54.478 56.048 0.055 0.000 1.202 140 H CB 0.839 30.622 29.762 0.034 0.000 1.524 140 H HN -0.637 7.712 8.280 0.116 0.000 0.506 141 F N 3.263 123.167 119.950 -0.076 0.000 2.533 141 F HA -0.020 4.400 4.527 -0.178 0.000 0.378 141 F C -0.198 175.524 175.800 -0.129 0.000 1.070 141 F CA -3.156 54.772 58.000 -0.120 0.000 1.172 141 F CB 0.703 39.680 39.000 -0.039 0.000 1.085 141 F HN 0.288 8.774 8.300 0.310 0.000 0.552 142 P HA -0.012 4.260 4.420 -0.247 0.000 0.226 142 P C -0.970 176.108 177.300 -0.369 0.000 1.153 142 P CA 0.414 63.272 63.100 -0.402 0.000 0.777 142 P CB 0.097 31.545 31.700 -0.420 0.000 0.794 143 C N -2.135 116.772 119.300 -0.656 0.000 2.325 143 C HA 0.144 4.450 4.460 -0.255 0.000 0.370 143 C C 0.607 175.582 174.990 -0.025 0.000 1.217 143 C CA -0.729 58.063 59.018 -0.376 0.000 2.254 143 C CB 2.868 30.333 27.740 -0.459 0.000 2.282 143 C HN -0.271 7.136 8.230 -1.297 0.045 0.564 144 G N 0.436 109.241 108.800 0.008 0.000 2.828 144 G HA2 0.125 4.158 3.960 0.122 0.000 0.201 144 G HA3 0.125 4.087 3.960 0.004 0.000 0.201 144 G C -0.808 174.131 174.900 0.064 0.000 1.102 144 G CA -0.082 45.054 45.100 0.061 0.000 0.815 144 G HN 0.621 8.868 8.290 -0.072 0.000 0.590 145 N N 3.380 122.077 118.700 -0.004 0.000 2.406 145 N HA -0.095 4.626 4.740 -0.031 0.000 0.269 145 N C -1.881 173.653 175.510 0.040 0.000 1.210 145 N CA 0.412 53.448 53.050 -0.024 0.000 0.966 145 N CB -0.283 38.141 38.487 -0.105 0.000 1.293 145 N HN -0.071 8.270 8.380 -0.065 0.000 0.491 146 V N 4.107 124.002 119.914 -0.033 0.000 2.532 146 V HA 0.009 4.289 4.120 0.021 -0.147 0.295 146 V C -0.762 175.101 176.094 -0.384 0.000 1.041 146 V CA -0.749 61.461 62.300 -0.150 0.000 0.926 146 V CB 1.437 33.089 31.823 -0.284 0.000 0.992 146 V HN -0.268 7.880 8.190 -0.070 0.000 0.457 147 N N 5.596 123.986 118.700 -0.517 0.000 2.269 147 N HA 0.226 4.661 4.740 -0.509 0.000 0.304 147 N C -2.018 173.051 175.510 -0.735 0.000 1.072 147 N CA -1.845 50.806 53.050 -0.664 0.000 0.802 147 N CB 3.111 41.236 38.487 -0.603 0.000 1.348 147 N HN 0.638 8.614 8.380 -0.478 0.117 0.484 148 Y N 1.995 122.192 120.300 -0.172 0.000 2.331 148 Y HA 0.610 5.364 4.550 0.014 -0.195 0.338 148 Y C 0.321 176.289 175.900 0.113 0.000 0.992 148 Y CA -1.611 56.482 58.100 -0.011 0.000 1.121 148 Y CB 1.268 39.732 38.460 0.006 0.000 1.184 148 Y HN 0.262 8.386 8.280 -0.260 0.000 0.469 149 G N 2.911 111.973 108.800 0.436 0.000 3.198 149 G HA2 0.196 4.322 3.960 0.277 0.000 0.203 149 G HA3 0.196 4.432 3.960 0.460 0.000 0.203 149 G C -1.245 173.823 174.900 0.280 0.000 1.950 149 G CA -0.292 45.030 45.100 0.370 0.000 0.798 149 G HN -0.467 8.119 8.290 0.495 0.000 0.720 150 Y N 0.964 121.346 120.300 0.136 0.000 2.895 150 Y HA -0.205 4.389 4.550 0.072 0.000 0.334 150 Y C -1.193 174.749 175.900 0.070 0.000 1.261 150 Y CA 1.639 59.792 58.100 0.089 0.000 1.560 150 Y CB 0.372 38.882 38.460 0.084 0.000 1.253 150 Y HN 0.014 8.686 8.280 0.653 0.000 0.582 151 Q N 2.895 122.759 119.800 0.106 0.000 2.377 151 Q HA 0.255 4.639 4.340 0.074 0.000 0.279 151 Q C -1.898 174.123 176.000 0.035 0.000 1.049 151 Q CA -0.365 55.474 55.803 0.060 0.000 0.825 151 Q CB 2.698 31.450 28.738 0.023 0.000 1.401 151 Q HN 0.204 8.480 8.270 0.010 0.000 0.404 152 Q N 1.333 121.150 119.800 0.029 0.000 2.468 152 Q HA 0.315 4.661 4.340 0.010 0.000 0.263 152 Q C -1.341 174.666 176.000 0.011 0.000 0.979 152 Q CA -0.856 54.960 55.803 0.021 0.000 0.932 152 Q CB 1.289 30.051 28.738 0.041 0.000 1.462 152 Q HN 0.321 8.605 8.270 0.024 0.000 0.403 153 Q N 0.000 119.803 119.800 0.004 0.000 2.315 153 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 153 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 153 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 153 Q HN 0.000 8.272 8.270 0.004 0.000 0.481