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 2yu7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGWYH GHMSGGQAET LLQAKGEPWT FLVRESLSQP GDFVLSVLSD DATA SEQUENCE QPKAGPGSPL RVTHIKVMCE GGRYTVGGLE TFDSLTDLVE HFKKTGIEEA DATA SEQUENCE SGAFVYLRQP YYSGPSSG 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 3.944 3.960 -0.026 0.000 0.244 1 G C 0.000 174.880 174.900 -0.033 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 2 S N 0.092 115.773 115.700 -0.032 0.000 3.812 2 S HA -0.152 4.297 4.470 -0.034 0.000 0.341 2 S C -1.094 173.480 174.600 -0.043 0.000 1.057 2 S CA 0.256 58.433 58.200 -0.038 0.000 1.015 2 S CB 0.131 63.303 63.200 -0.046 0.000 0.893 2 S HN -0.069 8.225 8.310 -0.027 0.000 0.476 3 S N 0.603 116.282 115.700 -0.035 0.000 2.410 3 S HA 0.210 4.654 4.470 -0.044 0.000 0.304 3 S C 0.221 174.803 174.600 -0.030 0.000 1.095 3 S CA 0.076 58.255 58.200 -0.035 0.000 1.089 3 S CB -0.014 63.169 63.200 -0.028 0.000 0.968 3 S HN 0.025 8.317 8.310 -0.030 0.000 0.480 4 G N 3.815 112.595 108.800 -0.033 0.000 2.726 4 G HA2 0.080 4.027 3.960 -0.022 0.000 0.198 4 G HA3 0.080 4.024 3.960 -0.027 0.000 0.198 4 G C -1.596 173.287 174.900 -0.028 0.000 1.195 4 G CA 0.347 45.431 45.100 -0.027 0.000 0.951 4 G HN 0.084 8.349 8.290 -0.041 0.000 0.532 5 S N 1.462 117.145 115.700 -0.028 0.000 2.473 5 S HA 0.342 4.796 4.470 -0.027 0.000 0.312 5 S C -0.538 174.038 174.600 -0.039 0.000 1.087 5 S CA 0.034 58.216 58.200 -0.031 0.000 1.077 5 S CB -0.227 62.955 63.200 -0.030 0.000 1.065 5 S HN -0.017 8.278 8.310 -0.026 0.000 0.510 6 S N 4.467 120.148 115.700 -0.032 0.000 2.745 6 S HA 0.264 4.713 4.470 -0.035 0.000 0.292 6 S C -0.588 174.012 174.600 -0.001 0.000 1.133 6 S CA -0.355 57.835 58.200 -0.017 0.000 0.998 6 S CB 1.563 64.747 63.200 -0.027 0.000 1.087 6 S HN 0.060 8.355 8.310 -0.024 0.000 0.551 7 G N 0.153 108.982 108.800 0.048 0.000 2.341 7 G HA2 0.114 4.063 3.960 -0.020 0.000 0.299 7 G HA3 0.114 3.819 3.960 -0.425 0.000 0.299 7 G C -1.372 173.385 174.900 -0.238 0.000 1.274 7 G CA 0.566 45.574 45.100 -0.154 0.000 0.853 7 G HN -0.284 8.073 8.290 0.113 0.000 0.493 8 W N -3.305 117.879 121.300 -0.194 0.000 2.640 8 W HA 0.141 4.530 4.660 -0.573 -0.073 0.268 8 W C -0.835 175.610 176.519 -0.124 0.000 1.263 8 W CA -0.806 56.327 57.345 -0.354 0.000 1.344 8 W CB 0.700 29.879 29.460 -0.469 0.000 1.093 8 W HN 0.065 7.386 8.180 -1.431 0.000 0.603 9 Y N 3.474 123.638 120.300 -0.227 0.000 2.802 9 Y HA -0.340 4.404 4.550 0.324 0.000 0.333 9 Y C -0.430 175.451 175.900 -0.032 0.000 1.244 9 Y CA 0.677 58.758 58.100 -0.031 0.000 1.558 9 Y CB -0.653 37.627 38.460 -0.301 0.000 1.233 9 Y HN -0.551 7.298 8.280 -0.718 0.000 0.547 10 H N 8.211 127.097 119.070 -0.307 0.000 2.297 10 H HA -0.043 4.388 4.556 -0.208 0.000 0.317 10 H C 0.667 175.684 175.328 -0.518 0.000 1.062 10 H CA 1.479 57.351 56.048 -0.294 0.000 1.431 10 H CB 2.149 31.861 29.762 -0.084 0.000 1.452 10 H HN -0.192 8.178 8.280 0.151 0.000 0.565 11 G N -2.210 106.363 108.800 -0.379 0.000 2.906 11 G HA2 -0.156 3.536 3.960 -0.448 0.000 0.196 11 G HA3 -0.156 3.680 3.960 -0.208 0.000 0.196 11 G C -2.571 172.387 174.900 0.096 0.000 2.215 11 G CA -0.122 44.819 45.100 -0.267 0.000 1.518 11 G HN -0.152 8.035 8.290 -0.170 0.000 0.495 12 H N 3.313 122.379 119.070 -0.007 0.000 2.547 12 H HA 0.294 4.868 4.556 0.030 0.000 0.342 12 H C -2.067 173.274 175.328 0.023 0.000 1.048 12 H CA -0.847 55.212 56.048 0.019 0.000 1.204 12 H CB 1.624 31.393 29.762 0.012 0.000 1.493 12 H HN -0.139 8.223 8.280 0.136 0.000 0.511 13 M N 5.122 124.582 119.600 -0.232 0.000 2.605 13 M HA 0.198 4.512 4.480 -0.277 0.000 0.281 13 M C -2.444 173.737 176.300 -0.198 0.000 1.166 13 M CA -0.113 55.055 55.300 -0.220 0.000 0.875 13 M CB 3.757 36.292 32.600 -0.108 0.000 1.732 13 M HN 0.257 8.442 8.290 -0.175 0.000 0.504 14 S N 0.204 115.804 115.700 -0.167 0.000 2.532 14 S HA 0.482 4.885 4.470 -0.112 0.000 0.301 14 S C 1.236 175.778 174.600 -0.096 0.000 1.083 14 S CA -1.183 56.942 58.200 -0.126 0.000 1.025 14 S CB 3.254 66.376 63.200 -0.129 0.000 1.056 14 S HN 0.092 8.308 8.310 -0.157 0.000 0.494 15 G N 2.650 111.374 108.800 -0.128 0.000 2.581 15 G HA2 -0.357 3.525 3.960 -0.130 0.000 0.223 15 G HA3 -0.357 3.356 3.960 -0.413 0.000 0.223 15 G C 0.773 175.589 174.900 -0.139 0.000 1.094 15 G CA 2.208 47.175 45.100 -0.222 0.000 0.736 15 G HN 0.755 8.969 8.290 -0.127 0.000 0.588 16 G N -0.262 108.476 108.800 -0.103 0.000 2.453 16 G HA2 -0.162 3.766 3.960 -0.054 0.000 0.215 16 G HA3 -0.162 3.761 3.960 -0.062 0.000 0.215 16 G C 0.494 175.375 174.900 -0.033 0.000 1.147 16 G CA 0.941 46.004 45.100 -0.061 0.000 0.802 16 G HN 0.107 8.273 8.290 -0.109 0.058 0.535 17 Q N 2.225 122.000 119.800 -0.042 0.000 2.096 17 Q HA -0.263 4.066 4.340 -0.019 0.000 0.197 17 Q C 1.917 177.910 176.000 -0.013 0.000 0.964 17 Q CA 2.697 58.483 55.803 -0.028 0.000 0.838 17 Q CB -0.080 28.630 28.738 -0.047 0.000 0.906 17 Q HN 0.103 8.223 8.270 -0.061 0.113 0.444 18 A N 0.459 123.270 122.820 -0.014 0.000 1.849 18 A HA -0.368 3.925 4.320 -0.044 0.000 0.217 18 A C 1.974 179.541 177.584 -0.028 0.000 1.202 18 A CA 3.325 55.350 52.037 -0.020 0.000 0.629 18 A CB -0.973 18.039 19.000 0.020 0.000 0.834 18 A HN -0.047 8.090 8.150 -0.022 0.000 0.447 19 E N -3.311 116.908 120.200 0.031 0.000 2.169 19 E HA -0.446 3.880 4.350 -0.040 0.000 0.202 19 E C 2.643 179.226 176.600 -0.028 0.000 1.016 19 E CA 3.396 59.798 56.400 0.003 0.000 0.817 19 E CB -0.279 29.454 29.700 0.056 0.000 0.736 19 E HN -0.323 8.096 8.360 0.097 0.000 0.462 20 T N 1.120 115.667 114.554 -0.012 0.000 2.770 20 T HA -0.264 4.080 4.350 -0.010 0.000 0.263 20 T C 1.908 176.611 174.700 0.005 0.000 1.039 20 T CA 4.364 66.461 62.100 -0.005 0.000 1.142 20 T CB 0.128 68.998 68.868 0.003 0.000 0.868 20 T HN -0.882 7.243 8.240 -0.003 0.114 0.435 21 L N 1.287 122.523 121.223 0.022 0.000 1.973 21 L HA -0.412 4.005 4.340 0.128 0.000 0.208 21 L C 1.740 178.623 176.870 0.022 0.000 1.073 21 L CA 3.531 58.432 54.840 0.102 0.000 0.746 21 L CB -0.604 41.581 42.059 0.209 0.000 0.891 21 L HN 0.299 8.355 8.230 0.011 0.180 0.433 22 L N -3.435 117.641 121.223 -0.244 0.000 2.010 22 L HA -0.570 3.178 4.340 -0.987 0.000 0.219 22 L C 2.470 179.213 176.870 -0.211 0.000 1.077 22 L CA 3.138 57.682 54.840 -0.493 0.000 0.773 22 L CB -0.706 41.081 42.059 -0.453 0.000 0.892 22 L HN 0.071 8.172 8.230 -0.216 0.000 0.436 23 Q N -2.803 116.922 119.800 -0.124 0.000 2.084 23 Q HA -0.478 3.807 4.340 -0.092 0.000 0.202 23 Q C 2.299 178.283 176.000 -0.027 0.000 0.978 23 Q CA 2.729 58.487 55.803 -0.075 0.000 0.844 23 Q CB -0.300 28.403 28.738 -0.058 0.000 0.898 23 Q HN -0.666 7.534 8.270 -0.120 -0.003 0.426 24 A N -0.892 121.932 122.820 0.006 0.000 1.903 24 A HA -0.300 4.035 4.320 0.024 0.000 0.219 24 A C 1.614 179.233 177.584 0.058 0.000 1.191 24 A CA 2.627 54.687 52.037 0.040 0.000 0.638 24 A CB -0.575 18.467 19.000 0.071 0.000 0.823 24 A HN -0.228 7.840 8.150 0.001 0.083 0.451 25 K N -1.541 118.917 120.400 0.096 0.000 2.057 25 K HA -0.235 4.156 4.320 0.119 0.000 0.207 25 K C 1.092 177.729 176.600 0.061 0.000 1.049 25 K CA 1.135 57.495 56.287 0.122 0.000 0.931 25 K CB 0.685 33.333 32.500 0.246 0.000 0.714 25 K HN -0.543 7.772 8.250 0.109 -0.000 0.440 26 G N -2.729 106.082 108.800 0.017 0.000 2.204 26 G HA2 -0.402 3.535 3.960 -0.038 0.000 0.244 26 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.244 26 G C -0.688 174.206 174.900 -0.010 0.000 1.062 26 G CA 0.093 45.187 45.100 -0.011 0.000 0.798 26 G HN -0.568 7.649 8.290 -0.002 0.072 0.496 27 E N -0.030 120.167 120.200 -0.006 0.000 2.145 27 E HA 0.498 4.856 4.350 0.014 0.000 0.270 27 E C -2.150 174.423 176.600 -0.045 0.000 0.906 27 E CA -3.543 52.864 56.400 0.013 0.000 0.761 27 E CB 1.707 31.462 29.700 0.091 0.000 1.116 27 E HN -0.384 7.967 8.360 -0.015 0.000 0.408 28 P HA -0.102 4.095 4.420 -0.371 0.000 0.271 28 P C -0.209 177.028 177.300 -0.104 0.000 1.218 28 P CA -0.158 62.765 63.100 -0.296 0.000 0.780 28 P CB 0.582 32.022 31.700 -0.433 0.000 0.901 29 W N -3.329 118.000 121.300 0.049 0.000 4.706 29 W HA -0.432 4.379 4.660 0.071 -0.109 0.366 29 W C -1.302 175.280 176.519 0.105 0.000 1.382 29 W CA -0.180 57.217 57.345 0.086 0.000 0.832 29 W CB -3.196 26.340 29.460 0.127 0.000 2.504 29 W HN 0.879 8.745 8.180 -0.523 0.000 1.403 30 T N 1.079 115.752 114.554 0.198 0.000 2.743 30 T HA 0.589 5.248 4.350 0.238 -0.166 0.292 30 T C -0.580 174.183 174.700 0.105 0.000 0.972 30 T CA 0.431 62.615 62.100 0.140 0.000 0.967 30 T CB 0.764 69.627 68.868 -0.008 0.000 0.926 30 T HN -0.701 7.570 8.240 0.071 0.012 0.459 31 F N 6.987 126.945 119.950 0.015 0.000 2.470 31 F HA 1.089 5.795 4.527 -0.063 -0.217 0.329 31 F C -2.881 172.955 175.800 0.059 0.000 1.072 31 F CA -3.234 54.750 58.000 -0.026 0.000 0.989 31 F CB 3.530 42.486 39.000 -0.074 0.000 1.193 31 F HN -0.037 8.507 8.300 0.407 0.000 0.481 32 L N -3.091 118.081 121.223 -0.085 0.000 2.526 32 L HA 0.588 4.849 4.340 -0.132 0.000 0.263 32 L C -2.305 174.656 176.870 0.151 0.000 0.943 32 L CA -0.337 54.498 54.840 -0.009 0.000 0.859 32 L CB 4.053 46.167 42.059 0.092 0.000 1.313 32 L HN 0.447 8.734 8.230 0.096 0.000 0.406 33 V N 4.306 124.412 119.914 0.320 0.000 2.465 33 V HA 0.226 4.526 4.120 0.301 0.000 0.279 33 V C -0.821 175.513 176.094 0.400 0.000 1.045 33 V CA -0.389 62.148 62.300 0.394 0.000 0.938 33 V CB 0.726 32.875 31.823 0.544 0.000 0.986 33 V HN 0.441 8.883 8.190 0.420 0.000 0.467 34 R N 3.702 124.418 120.500 0.361 0.000 2.836 34 R HA 0.453 4.972 4.340 0.299 0.000 0.269 34 R C -1.688 174.868 176.300 0.427 0.000 1.010 34 R CA -2.279 54.007 56.100 0.310 0.000 0.930 34 R CB 3.150 33.521 30.300 0.119 0.000 1.218 34 R HN -0.091 8.391 8.270 0.353 0.000 0.473 35 E N 0.362 120.749 120.200 0.312 0.000 2.366 35 E HA 0.110 4.433 4.350 -0.045 0.000 0.266 35 E C 0.370 176.990 176.600 0.034 0.000 1.051 35 E CA 0.221 56.688 56.400 0.112 0.000 0.884 35 E CB 1.388 31.149 29.700 0.102 0.000 1.006 35 E HN -0.238 8.276 8.360 0.257 0.000 0.417 36 S N 2.775 118.418 115.700 -0.094 0.000 2.641 36 S HA -0.206 4.272 4.470 0.014 0.000 0.251 36 S C -0.218 174.380 174.600 -0.003 0.000 1.332 36 S CA 1.166 59.347 58.200 -0.032 0.000 0.968 36 S CB 0.601 63.764 63.200 -0.062 0.000 0.987 36 S HN 0.442 8.488 8.310 -0.309 0.079 0.587 37 L N -3.148 118.073 121.223 -0.003 0.000 2.713 37 L HA 0.206 4.570 4.340 0.040 0.000 0.223 37 L C 0.278 177.151 176.870 0.005 0.000 1.040 37 L CA 0.835 55.681 54.840 0.010 0.000 0.894 37 L CB 0.458 42.511 42.059 -0.010 0.000 1.361 37 L HN -0.006 8.219 8.230 -0.008 0.000 0.490 38 S N -1.267 114.431 115.700 -0.004 0.000 2.780 38 S HA 0.078 4.547 4.470 -0.001 0.000 0.248 38 S C -0.945 173.653 174.600 -0.004 0.000 1.036 38 S CA 0.090 58.288 58.200 -0.003 0.000 1.061 38 S CB 0.525 63.722 63.200 -0.005 0.000 1.037 38 S HN -0.115 8.191 8.310 -0.007 0.000 0.584 39 Q N 2.332 122.127 119.800 -0.007 0.000 2.245 39 Q HA 0.417 4.759 4.340 0.004 0.000 0.256 39 Q C -2.120 173.870 176.000 -0.017 0.000 0.942 39 Q CA -2.807 52.994 55.803 -0.003 0.000 0.896 39 Q CB 0.762 29.506 28.738 0.010 0.000 1.272 39 Q HN -0.418 7.845 8.270 -0.011 0.000 0.442 40 P HA -0.031 4.380 4.420 -0.015 0.000 0.270 40 P C -0.014 177.276 177.300 -0.017 0.000 1.242 40 P CA -0.046 63.048 63.100 -0.009 0.000 0.768 40 P CB -0.206 31.497 31.700 0.006 0.000 0.820 41 G N 5.154 113.925 108.800 -0.048 0.000 2.441 41 G HA2 -0.425 3.453 3.960 -0.136 0.000 0.298 41 G HA3 -0.425 3.532 3.960 -0.005 0.000 0.298 41 G C -1.052 173.796 174.900 -0.086 0.000 0.949 41 G CA 0.763 45.820 45.100 -0.072 0.000 1.072 41 G HN 0.371 8.632 8.290 -0.048 0.000 0.512 42 D N -2.179 118.112 120.400 -0.182 0.000 2.467 42 D HA 0.333 5.093 4.640 0.199 0.000 0.245 42 D C -1.660 174.442 176.300 -0.329 0.000 1.038 42 D CA -0.866 53.105 54.000 -0.048 0.000 1.038 42 D CB 3.534 44.371 40.800 0.062 0.000 1.278 42 D HN -0.920 7.333 8.370 -0.193 0.002 0.564 43 F N -3.577 116.493 119.950 0.199 0.000 2.664 43 F HA 0.413 5.207 4.527 0.188 -0.154 0.329 43 F C -1.131 174.761 175.800 0.154 0.000 1.090 43 F CA -1.216 56.903 58.000 0.198 0.000 0.978 43 F CB 4.307 43.455 39.000 0.247 0.000 1.378 43 F HN 0.402 9.005 8.300 0.505 0.000 0.495 44 V N -1.407 118.716 119.914 0.347 0.000 2.577 44 V HA 0.233 4.476 4.120 0.205 0.000 0.303 44 V C -1.976 174.245 176.094 0.212 0.000 1.042 44 V CA -0.747 61.689 62.300 0.226 0.000 0.872 44 V CB 3.312 35.230 31.823 0.158 0.000 0.998 44 V HN 0.573 9.010 8.190 0.411 0.000 0.423 45 L N 8.182 129.501 121.223 0.160 0.000 2.259 45 L HA 0.409 4.843 4.340 0.155 0.000 0.288 45 L C -1.475 175.440 176.870 0.075 0.000 1.051 45 L CA -1.451 53.460 54.840 0.119 0.000 0.824 45 L CB 0.322 42.414 42.059 0.055 0.000 1.206 45 L HN 0.213 8.530 8.230 0.146 0.000 0.429 46 S N 8.253 123.995 115.700 0.071 0.000 2.433 46 S HA 0.667 5.306 4.470 -0.127 -0.245 0.310 46 S C -1.045 173.524 174.600 -0.051 0.000 1.097 46 S CA -1.206 56.972 58.200 -0.037 0.000 1.103 46 S CB 0.836 64.031 63.200 -0.008 0.000 0.992 46 S HN 0.030 8.403 8.310 0.105 0.000 0.469 47 V N 4.397 124.249 119.914 -0.103 0.000 2.656 47 V HA 0.577 4.938 4.120 0.016 -0.232 0.307 47 V C -1.580 174.447 176.094 -0.112 0.000 1.051 47 V CA -1.944 60.336 62.300 -0.035 0.000 0.893 47 V CB 3.269 35.116 31.823 0.039 0.000 0.999 47 V HN 0.229 8.310 8.190 -0.183 0.000 0.426 48 L N 7.727 128.886 121.223 -0.106 0.000 2.260 48 L HA 0.368 4.592 4.340 -0.194 0.000 0.289 48 L C -1.171 175.565 176.870 -0.224 0.000 1.057 48 L CA -1.184 53.551 54.840 -0.174 0.000 0.811 48 L CB 1.709 43.651 42.059 -0.196 0.000 1.184 48 L HN 0.814 8.883 8.230 -0.060 0.126 0.429 49 S N 7.340 122.874 115.700 -0.275 0.000 2.592 49 S HA 0.084 4.153 4.470 -0.669 0.000 0.271 49 S C 0.070 174.314 174.600 -0.595 0.000 1.326 49 S CA -0.364 57.552 58.200 -0.473 0.000 1.024 49 S CB 1.296 64.328 63.200 -0.280 0.000 0.921 49 S HN 0.267 8.444 8.310 -0.222 0.000 0.527 50 D N 0.962 120.794 120.400 -0.946 0.000 2.323 50 D HA 0.071 4.400 4.640 -0.518 0.000 0.239 50 D C -0.809 175.294 176.300 -0.327 0.000 1.129 50 D CA 0.342 53.955 54.000 -0.645 0.000 0.865 50 D CB -0.183 40.166 40.800 -0.752 0.000 0.913 50 D HN 0.199 7.677 8.370 -1.487 0.000 0.517 51 Q N -0.610 119.028 119.800 -0.270 0.000 2.333 51 Q HA 0.483 4.753 4.340 -0.117 0.000 0.268 51 Q C -2.236 173.690 176.000 -0.123 0.000 1.007 51 Q CA -3.093 52.622 55.803 -0.146 0.000 0.810 51 Q CB 1.587 30.266 28.738 -0.099 0.000 1.264 51 Q HN -0.718 7.233 8.270 -0.327 0.123 0.452 52 P HA 0.096 4.600 4.420 -0.083 -0.133 0.272 52 P C -0.480 176.785 177.300 -0.059 0.000 1.223 52 P CA -0.407 62.649 63.100 -0.074 0.000 0.784 52 P CB 0.748 32.414 31.700 -0.057 0.000 0.923 53 K N 0.478 120.846 120.400 -0.053 0.000 2.097 53 K HA -0.262 4.032 4.320 -0.044 0.000 0.205 53 K C 0.548 177.129 176.600 -0.032 0.000 1.050 53 K CA 2.463 58.724 56.287 -0.042 0.000 0.938 53 K CB 0.149 32.627 32.500 -0.038 0.000 0.718 53 K HN 0.045 8.261 8.250 -0.056 0.000 0.442 54 A N -4.131 118.671 122.820 -0.030 0.000 2.068 54 A HA 0.312 4.620 4.320 -0.020 0.000 0.206 54 A C -0.451 177.120 177.584 -0.022 0.000 1.822 54 A CA 0.054 52.077 52.037 -0.023 0.000 0.899 54 A CB 1.926 20.914 19.000 -0.019 0.000 1.251 54 A HN -0.351 7.779 8.150 -0.033 0.000 0.599 55 G N -2.349 106.437 108.800 -0.024 0.000 2.562 55 G HA2 0.116 4.062 3.960 -0.023 0.000 0.190 55 G HA3 0.116 4.065 3.960 -0.017 0.000 0.190 55 G C -3.357 171.529 174.900 -0.023 0.000 1.196 55 G CA 0.519 45.606 45.100 -0.022 0.000 0.986 55 G HN -0.093 8.182 8.290 -0.025 0.000 0.512 56 P HA -0.136 4.272 4.420 -0.020 0.000 0.264 56 P C -0.843 176.447 177.300 -0.016 0.000 1.537 56 P CA 0.668 63.758 63.100 -0.017 0.000 1.189 56 P CB -1.791 29.902 31.700 -0.012 0.000 1.687 57 G N 5.050 113.838 108.800 -0.019 0.000 2.559 57 G HA2 -0.171 3.779 3.960 -0.016 0.000 0.202 57 G HA3 -0.171 3.780 3.960 -0.014 0.000 0.202 57 G C -0.713 174.175 174.900 -0.020 0.000 0.992 57 G CA -0.071 45.019 45.100 -0.017 0.000 0.764 57 G HN 0.125 8.401 8.290 -0.024 0.000 0.525 58 S N 1.953 117.637 115.700 -0.025 0.000 2.593 58 S HA 0.551 5.006 4.470 -0.025 0.000 0.297 58 S C -1.692 172.885 174.600 -0.038 0.000 1.112 58 S CA -2.465 55.718 58.200 -0.029 0.000 1.043 58 S CB 0.821 64.004 63.200 -0.029 0.000 1.054 58 S HN -0.472 7.822 8.310 -0.027 0.000 0.516 59 P HA 0.068 4.458 4.420 -0.050 0.000 0.272 59 P C -1.677 175.582 177.300 -0.068 0.000 1.230 59 P CA -0.618 62.452 63.100 -0.050 0.000 0.788 59 P CB 0.525 32.200 31.700 -0.043 0.000 0.949 60 L N -0.522 120.647 121.223 -0.090 0.000 2.410 60 L HA -0.117 4.267 4.340 -0.118 -0.115 0.273 60 L C 0.846 177.643 176.870 -0.121 0.000 1.152 60 L CA -0.883 53.884 54.840 -0.121 0.000 0.855 60 L CB -0.200 41.763 42.059 -0.160 0.000 1.129 60 L HN 0.096 8.274 8.230 -0.087 0.000 0.463 61 R N 3.987 124.414 120.500 -0.121 0.000 2.623 61 R HA -0.091 4.195 4.340 -0.090 0.000 0.271 61 R C -0.537 175.672 176.300 -0.151 0.000 1.043 61 R CA 0.217 56.249 56.100 -0.113 0.000 1.083 61 R CB 0.640 30.882 30.300 -0.096 0.000 0.974 61 R HN -0.173 8.023 8.270 -0.122 0.000 0.436 62 V N 6.434 126.247 119.914 -0.168 0.000 2.850 62 V HA 0.704 4.860 4.120 -0.241 -0.180 0.315 62 V C 0.064 175.948 176.094 -0.350 0.000 1.064 62 V CA -1.289 60.848 62.300 -0.272 0.000 0.979 62 V CB 2.436 34.060 31.823 -0.331 0.000 1.039 62 V HN 0.163 8.277 8.190 -0.128 0.000 0.452 63 T N 5.615 119.929 114.554 -0.401 0.000 2.864 63 T HA 0.282 4.472 4.350 -0.268 0.000 0.299 63 T C -1.457 173.020 174.700 -0.372 0.000 1.011 63 T CA -0.855 61.051 62.100 -0.323 0.000 0.975 63 T CB 1.352 70.113 68.868 -0.178 0.000 0.962 63 T HN 0.395 8.418 8.240 -0.362 0.000 0.448 64 H N 8.275 127.321 119.070 -0.040 0.000 2.741 64 H HA 0.271 4.995 4.556 -0.016 -0.178 0.282 64 H C -0.549 174.766 175.328 -0.022 0.000 1.122 64 H CA -0.635 55.399 56.048 -0.023 0.000 1.293 64 H CB -0.716 29.035 29.762 -0.018 0.000 1.415 64 H HN 0.525 8.711 8.280 -0.158 0.000 0.472 65 I N 5.819 126.424 120.570 0.058 0.000 2.306 65 I HA 0.038 4.220 4.170 0.019 0.000 0.288 65 I C -0.526 175.634 176.117 0.072 0.000 1.036 65 I CA -1.126 60.188 61.300 0.024 0.000 1.221 65 I CB 0.325 38.290 38.000 -0.057 0.000 1.385 65 I HN 0.830 8.954 8.210 0.041 0.111 0.472 66 K N 8.763 129.212 120.400 0.082 0.000 2.440 66 K HA -0.228 4.166 4.320 0.123 0.000 0.275 66 K C -1.011 175.673 176.600 0.140 0.000 1.082 66 K CA 1.304 57.656 56.287 0.107 0.000 1.135 66 K CB -0.671 31.879 32.500 0.083 0.000 0.864 66 K HN 0.527 8.817 8.250 0.066 0.000 0.479 67 V N 5.886 125.921 119.914 0.202 0.000 2.350 67 V HA 0.184 4.567 4.120 0.228 -0.125 0.276 67 V C -0.677 175.615 176.094 0.329 0.000 1.028 67 V CA -0.932 61.528 62.300 0.267 0.000 0.860 67 V CB 0.919 32.922 31.823 0.301 0.000 0.990 67 V HN 0.263 8.584 8.190 0.217 0.000 0.453 68 M N 7.027 126.796 119.600 0.281 0.000 2.216 68 M HA 0.214 5.010 4.480 0.233 -0.176 0.356 68 M C -1.240 175.229 176.300 0.281 0.000 1.205 68 M CA 0.135 55.582 55.300 0.245 0.000 1.122 68 M CB 2.176 34.874 32.600 0.163 0.000 1.571 68 M HN 0.820 9.262 8.290 0.253 0.000 0.464 69 C N 3.879 123.313 119.300 0.224 0.000 2.322 69 C HA 0.477 5.065 4.460 -0.089 -0.181 0.324 69 C C -0.992 173.990 174.990 -0.014 0.000 1.249 69 C CA -1.801 57.251 59.018 0.056 0.000 1.453 69 C CB 1.532 29.391 27.740 0.200 0.000 2.145 69 C HN 0.219 8.822 8.230 0.210 -0.248 0.466 70 E N 8.436 128.589 120.200 -0.079 0.000 2.042 70 E HA 0.040 4.381 4.350 -0.015 0.000 0.260 70 E C 0.426 176.981 176.600 -0.075 0.000 0.975 70 E CA -0.690 55.682 56.400 -0.047 0.000 0.799 70 E CB -0.861 28.823 29.700 -0.026 0.000 1.131 70 E HN -0.008 8.181 8.360 -0.129 0.094 0.423 71 G N 6.410 115.180 108.800 -0.051 0.000 5.359 71 G HA2 -0.420 3.530 3.960 -0.018 0.000 0.333 71 G HA3 -0.420 3.519 3.960 -0.036 0.000 0.333 71 G C 0.232 175.087 174.900 -0.076 0.000 1.365 71 G CA 1.536 46.610 45.100 -0.043 0.000 1.008 71 G HN 0.212 8.486 8.290 -0.027 0.000 0.816 72 G N 2.070 110.803 108.800 -0.111 0.000 3.829 72 G HA2 0.314 4.194 3.960 -0.133 0.000 0.279 72 G HA3 0.314 4.238 3.960 -0.061 0.000 0.279 72 G C -1.391 173.382 174.900 -0.212 0.000 1.008 72 G CA -0.433 44.590 45.100 -0.129 0.000 0.840 72 G HN 0.051 8.251 8.290 -0.095 0.033 0.474 73 R N -1.683 118.638 120.500 -0.299 0.000 3.006 73 R HA 0.804 5.182 4.340 -0.098 -0.096 0.235 73 R C -1.558 174.431 176.300 -0.520 0.000 1.362 73 R CA -1.924 54.034 56.100 -0.237 0.000 1.067 73 R CB 3.877 34.142 30.300 -0.058 0.000 1.396 73 R HN -0.629 7.364 8.270 -0.261 0.120 0.504 74 Y N -4.764 115.633 120.300 0.161 0.000 2.562 74 Y HA 0.941 5.810 4.550 0.172 -0.215 0.345 74 Y C -0.926 175.160 175.900 0.310 0.000 1.045 74 Y CA -1.124 57.093 58.100 0.196 0.000 1.028 74 Y CB 4.620 43.157 38.460 0.129 0.000 1.297 74 Y HN -0.115 8.327 8.280 0.271 0.000 0.463 75 T N -0.554 114.257 114.554 0.429 0.000 2.769 75 T HA 0.375 5.134 4.350 0.567 -0.069 0.306 75 T C -2.583 172.309 174.700 0.320 0.000 1.400 75 T CA -1.988 60.346 62.100 0.390 0.000 1.007 75 T CB 2.358 71.360 68.868 0.223 0.000 1.392 75 T HN 0.871 9.354 8.240 0.405 0.000 0.500 76 V N -1.141 118.951 119.914 0.297 0.000 2.624 76 V HA 0.572 4.793 4.120 0.169 0.000 0.294 76 V C 0.336 176.518 176.094 0.146 0.000 1.077 76 V CA -1.470 60.950 62.300 0.199 0.000 0.905 76 V CB 1.391 33.312 31.823 0.164 0.000 1.025 76 V HN 0.400 8.793 8.190 0.338 0.000 0.440 77 G N 7.778 116.638 108.800 0.100 0.000 3.078 77 G HA2 -0.422 3.569 3.960 0.052 0.000 0.227 77 G HA3 -0.422 3.570 3.960 0.054 0.000 0.227 77 G C -0.072 174.871 174.900 0.071 0.000 1.306 77 G CA 0.716 45.857 45.100 0.068 0.000 0.841 77 G HN 0.394 8.744 8.290 0.100 0.000 0.530 78 G N 0.393 109.251 108.800 0.097 0.000 2.557 78 G HA2 0.134 4.126 3.960 0.053 0.000 0.302 78 G HA3 0.134 4.144 3.960 0.083 0.000 0.302 78 G C -0.433 174.505 174.900 0.064 0.000 1.311 78 G CA -1.233 43.912 45.100 0.075 0.000 1.030 78 G HN -0.231 8.035 8.290 0.134 0.105 0.509 79 L N -5.402 115.837 121.223 0.027 0.000 2.307 79 L HA 0.046 4.399 4.340 0.022 0.000 0.211 79 L C -0.436 176.411 176.870 -0.037 0.000 1.099 79 L CA 0.498 55.340 54.840 0.004 0.000 0.816 79 L CB 0.055 42.107 42.059 -0.011 0.000 0.952 79 L HN -0.073 8.168 8.230 0.019 0.000 0.455 80 E N -0.608 119.545 120.200 -0.078 0.000 3.089 80 E HA -0.191 3.993 4.350 -0.277 0.000 0.226 80 E C -1.126 175.286 176.600 -0.313 0.000 1.083 80 E CA 0.414 56.659 56.400 -0.259 0.000 0.938 80 E CB -0.123 29.383 29.700 -0.323 0.000 0.942 80 E HN -0.214 8.123 8.360 -0.037 0.000 0.549 81 T N -0.380 114.022 114.554 -0.253 0.000 2.811 81 T HA 0.218 4.825 4.350 0.035 -0.236 0.309 81 T C -0.266 174.342 174.700 -0.154 0.000 1.005 81 T CA -1.649 60.386 62.100 -0.109 0.000 0.955 81 T CB 0.455 69.296 68.868 -0.045 0.000 0.970 81 T HN -0.324 7.780 8.240 -0.227 0.000 0.496 82 F N 6.273 126.244 119.950 0.035 0.000 2.496 82 F HA -0.195 4.314 4.527 -0.030 0.000 0.344 82 F C 1.388 177.221 175.800 0.056 0.000 1.155 82 F CA 0.708 58.719 58.000 0.019 0.000 1.302 82 F CB 0.251 39.261 39.000 0.015 0.000 1.159 82 F HN 0.359 8.888 8.300 0.382 0.000 0.595 83 D N 0.083 120.610 120.400 0.210 0.000 2.182 83 D HA -0.253 4.439 4.640 0.086 0.000 0.201 83 D C -0.089 176.333 176.300 0.205 0.000 0.986 83 D CA 2.844 56.927 54.000 0.139 0.000 0.847 83 D CB 0.490 41.345 40.800 0.092 0.000 0.942 83 D HN 0.673 9.162 8.370 0.198 0.000 0.467 84 S N -6.098 109.778 115.700 0.294 0.000 2.615 84 S HA 0.105 4.973 4.470 0.663 0.000 0.268 84 S C -0.327 174.377 174.600 0.175 0.000 1.146 84 S CA -1.411 57.006 58.200 0.361 0.000 0.818 84 S CB 2.649 65.967 63.200 0.196 0.000 1.111 84 S HN -0.662 7.800 8.310 0.288 0.022 0.465 85 L N 2.122 123.228 121.223 -0.194 0.000 2.127 85 L HA -0.334 3.722 4.340 -0.473 0.000 0.211 85 L C 1.554 178.368 176.870 -0.093 0.000 1.089 85 L CA 3.768 58.375 54.840 -0.389 0.000 0.757 85 L CB -0.155 41.578 42.059 -0.544 0.000 0.899 85 L HN 0.491 8.552 8.230 -0.281 0.000 0.434 86 T N -1.075 113.559 114.554 0.134 0.000 2.759 86 T HA -0.338 4.306 4.350 0.489 0.000 0.269 86 T C 1.881 176.593 174.700 0.021 0.000 1.042 86 T CA 4.428 66.667 62.100 0.231 0.000 1.140 86 T CB -1.124 67.874 68.868 0.216 0.000 0.864 86 T HN 0.010 8.293 8.240 0.117 0.027 0.455 87 D N 1.648 122.031 120.400 -0.028 0.000 2.149 87 D HA -0.008 4.602 4.640 -0.050 0.000 0.206 87 D C 1.660 177.731 176.300 -0.382 0.000 0.967 87 D CA 2.483 56.438 54.000 -0.076 0.000 0.848 87 D CB 0.231 41.076 40.800 0.074 0.000 0.998 87 D HN -0.581 7.684 8.370 0.021 0.117 0.474 88 L N 0.369 121.183 121.223 -0.682 0.000 2.042 88 L HA -0.383 1.788 4.340 -3.614 0.000 0.210 88 L C 1.685 177.943 176.870 -1.019 0.000 1.076 88 L CA 3.172 56.997 54.840 -1.691 0.000 0.749 88 L CB 0.069 41.468 42.059 -1.100 0.000 0.893 88 L HN -0.163 7.866 8.230 -0.335 0.000 0.432 89 V N -2.138 117.427 119.914 -0.583 0.000 2.283 89 V HA -0.425 3.493 4.120 -0.336 0.000 0.243 89 V C 2.255 178.065 176.094 -0.473 0.000 1.039 89 V CA 3.676 65.662 62.300 -0.524 0.000 1.016 89 V CB -0.995 30.367 31.823 -0.769 0.000 0.650 89 V HN 0.265 8.039 8.190 -0.499 0.117 0.449 90 E N -0.604 119.381 120.200 -0.357 0.000 2.070 90 E HA -0.456 3.765 4.350 -0.216 0.000 0.197 90 E C 2.257 178.743 176.600 -0.189 0.000 1.004 90 E CA 3.043 59.314 56.400 -0.214 0.000 0.805 90 E CB -0.668 28.977 29.700 -0.092 0.000 0.744 90 E HN -0.668 7.500 8.360 -0.321 0.000 0.451 91 H N -1.049 117.797 119.070 -0.373 0.000 2.390 91 H HA -0.353 4.082 4.556 -0.201 0.000 0.298 91 H C 2.145 177.287 175.328 -0.309 0.000 1.106 91 H CA 3.274 59.109 56.048 -0.355 0.000 1.297 91 H CB 0.265 29.752 29.762 -0.458 0.000 1.375 91 H HN 0.094 8.219 8.280 -0.257 0.000 0.509 92 F N -2.172 117.623 119.950 -0.259 0.000 2.367 92 F HA 0.136 4.550 4.527 -0.278 -0.053 0.298 92 F C 2.090 177.733 175.800 -0.261 0.000 1.094 92 F CA 1.170 59.002 58.000 -0.281 0.000 1.409 92 F CB -0.511 38.315 39.000 -0.291 0.000 1.064 92 F HN -0.528 7.356 8.300 -0.508 0.111 0.528 93 K N -1.884 118.431 120.400 -0.142 0.000 2.209 93 K HA -0.330 4.028 4.320 -0.176 -0.143 0.204 93 K C 0.962 177.484 176.600 -0.130 0.000 1.048 93 K CA 3.011 59.195 56.287 -0.171 0.000 0.940 93 K CB -0.128 32.248 32.500 -0.207 0.000 0.729 93 K HN -0.011 7.980 8.250 -0.204 0.136 0.451 94 K N -6.403 113.919 120.400 -0.129 0.000 2.262 94 K HA 0.113 4.350 4.320 -0.138 0.000 0.200 94 K C 1.597 178.114 176.600 -0.138 0.000 1.058 94 K CA 1.540 57.748 56.287 -0.130 0.000 0.974 94 K CB 0.679 33.119 32.500 -0.100 0.000 0.910 94 K HN -0.621 7.509 8.250 -0.144 0.033 0.484 95 T N -2.854 111.608 114.554 -0.153 0.000 2.901 95 T HA -0.034 4.259 4.350 -0.095 0.000 0.252 95 T C 0.118 174.853 174.700 0.059 0.000 1.035 95 T CA 0.917 62.952 62.100 -0.108 0.000 1.142 95 T CB 1.982 70.689 68.868 -0.268 0.000 0.869 95 T HN -0.101 8.015 8.240 -0.207 0.000 0.442 96 G N 0.671 109.552 108.800 0.135 0.000 2.603 96 G HA2 -0.217 3.952 3.960 0.175 0.000 0.686 96 G HA3 -0.217 3.972 3.960 0.380 0.000 0.686 96 G C -1.769 173.210 174.900 0.132 0.000 1.286 96 G CA -0.700 44.534 45.100 0.224 0.000 0.871 96 G HN -0.993 7.232 8.290 0.095 0.122 0.568 97 I N 0.845 121.347 120.570 -0.112 0.000 2.530 97 I HA 0.205 4.173 4.170 -0.337 0.000 0.297 97 I C -1.649 174.266 176.117 -0.337 0.000 1.011 97 I CA -0.997 60.094 61.300 -0.349 0.000 1.107 97 I CB 3.316 40.954 38.000 -0.604 0.000 1.285 97 I HN 0.191 8.330 8.210 -0.119 0.000 0.436 98 E N 6.388 126.363 120.200 -0.375 0.000 2.129 98 E HA 0.263 4.168 4.350 -0.979 -0.143 0.268 98 E C -1.130 175.226 176.600 -0.407 0.000 0.900 98 E CA -1.464 54.571 56.400 -0.608 0.000 0.755 98 E CB 1.733 31.103 29.700 -0.550 0.000 1.117 98 E HN 0.345 8.540 8.360 -0.275 0.000 0.410 99 E N 6.252 126.209 120.200 -0.405 0.000 2.313 99 E HA 0.100 4.325 4.350 -0.208 0.000 0.272 99 E C 0.667 177.146 176.600 -0.202 0.000 1.038 99 E CA -0.634 55.617 56.400 -0.249 0.000 0.863 99 E CB 1.505 31.084 29.700 -0.203 0.000 1.060 99 E HN 0.587 8.532 8.360 -0.516 0.106 0.402 100 A N 5.228 127.969 122.820 -0.132 0.000 1.894 100 A HA -0.341 3.925 4.320 -0.089 0.000 0.220 100 A C 1.103 178.632 177.584 -0.092 0.000 1.237 100 A CA 3.106 55.087 52.037 -0.094 0.000 0.660 100 A CB -0.792 18.171 19.000 -0.062 0.000 0.835 100 A HN 0.535 8.615 8.150 -0.117 0.000 0.461 101 S N -2.561 113.087 115.700 -0.086 0.000 2.383 101 S HA -0.234 4.207 4.470 -0.048 0.000 0.229 101 S C 1.084 175.637 174.600 -0.079 0.000 1.030 101 S CA 1.431 59.591 58.200 -0.067 0.000 1.002 101 S CB -0.040 63.127 63.200 -0.056 0.000 0.829 101 S HN -0.162 8.096 8.310 -0.086 0.000 0.467 102 G N 0.463 109.178 108.800 -0.142 0.000 2.813 102 G HA2 -0.247 3.570 3.960 -0.254 0.000 0.194 102 G HA3 -0.247 3.669 3.960 -0.073 0.000 0.194 102 G C -1.063 173.673 174.900 -0.274 0.000 1.010 102 G CA -0.528 44.462 45.100 -0.183 0.000 0.771 102 G HN -0.243 7.827 8.290 -0.171 0.117 0.485 103 A N 2.075 124.787 122.820 -0.179 0.000 2.587 103 A HA -0.177 4.140 4.320 -0.005 0.000 0.235 103 A C -1.468 175.930 177.584 -0.309 0.000 1.044 103 A CA 1.058 53.016 52.037 -0.132 0.000 0.754 103 A CB 0.462 19.402 19.000 -0.100 0.000 0.968 103 A HN -0.551 7.517 8.150 -0.137 0.000 0.509 104 F N 2.712 122.544 119.950 -0.197 0.000 2.308 104 F HA 0.564 5.112 4.527 -0.330 -0.220 0.370 104 F C 0.102 175.501 175.800 -0.669 0.000 1.100 104 F CA -0.926 56.817 58.000 -0.429 0.000 1.108 104 F CB 1.460 40.172 39.000 -0.481 0.000 1.293 104 F HN 0.134 8.508 8.300 0.124 0.000 0.478 105 V N 5.752 125.458 119.914 -0.346 0.000 2.427 105 V HA -0.054 4.107 4.120 0.069 0.000 0.268 105 V C -1.528 174.388 176.094 -0.298 0.000 1.046 105 V CA -0.068 62.116 62.300 -0.194 0.000 0.970 105 V CB 0.231 31.974 31.823 -0.133 0.000 1.001 105 V HN 0.430 8.423 8.190 -0.327 0.000 0.476 106 Y N 6.281 126.543 120.300 -0.063 0.000 2.360 106 Y HA 0.103 4.491 4.550 -0.270 0.000 0.337 106 Y C -1.217 174.664 175.900 -0.031 0.000 1.039 106 Y CA -2.064 55.830 58.100 -0.343 0.000 1.109 106 Y CB 1.741 39.521 38.460 -1.134 0.000 1.201 106 Y HN 0.210 8.522 8.280 0.054 0.000 0.458 107 L N 0.327 121.581 121.223 0.052 0.000 2.295 107 L HA 0.349 4.993 4.340 0.258 -0.149 0.281 107 L C 0.227 177.126 176.870 0.048 0.000 1.018 107 L CA -0.289 54.575 54.840 0.042 0.000 0.841 107 L CB -0.599 41.207 42.059 -0.423 0.000 1.218 107 L HN 0.619 8.845 8.230 -0.007 0.000 0.424 108 R N 1.329 121.954 120.500 0.210 0.000 2.412 108 R HA 0.228 4.621 4.340 0.089 0.000 0.212 108 R C 0.298 176.746 176.300 0.246 0.000 0.878 108 R CA 0.309 56.509 56.100 0.166 0.000 1.022 108 R CB 2.151 32.529 30.300 0.130 0.000 1.265 108 R HN 0.207 8.677 8.270 0.333 0.000 0.620 109 Q N 0.230 120.219 119.800 0.315 0.000 2.431 109 Q HA 0.383 4.871 4.340 0.246 0.000 0.249 109 Q C -2.163 173.951 176.000 0.190 0.000 1.025 109 Q CA -2.580 53.381 55.803 0.264 0.000 0.835 109 Q CB 1.471 30.357 28.738 0.247 0.000 1.207 109 Q HN -0.640 7.846 8.270 0.361 0.000 0.490 110 P HA -0.044 3.827 4.420 -0.914 0.000 0.259 110 P C -1.172 175.776 177.300 -0.586 0.000 1.635 110 P CA -0.375 62.512 63.100 -0.355 0.000 1.199 110 P CB -0.800 30.868 31.700 -0.053 0.000 1.850 111 Y N 6.155 126.149 120.300 -0.510 0.000 2.863 111 Y HA -0.406 4.117 4.550 -0.044 0.000 0.359 111 Y C -0.823 174.975 175.900 -0.170 0.000 1.312 111 Y CA 0.188 58.180 58.100 -0.181 0.000 1.650 111 Y CB -0.354 38.084 38.460 -0.036 0.000 1.201 111 Y HN -0.444 7.593 8.280 -0.370 0.021 0.531 112 Y N 6.230 126.369 120.300 -0.269 0.000 2.300 112 Y HA 0.113 4.670 4.550 -0.319 -0.198 0.328 112 Y C 1.341 176.814 175.900 -0.711 0.000 1.270 112 Y CA -0.147 57.723 58.100 -0.383 0.000 1.352 112 Y CB 1.120 39.439 38.460 -0.235 0.000 1.286 112 Y HN -0.035 8.233 8.280 -0.020 0.000 0.536 113 S N 1.281 116.608 115.700 -0.622 0.000 2.359 113 S HA -0.384 3.405 4.470 -1.135 0.000 0.222 113 S C 0.465 174.911 174.600 -0.255 0.000 1.038 113 S CA 2.872 60.700 58.200 -0.620 0.000 1.051 113 S CB 0.414 63.401 63.200 -0.356 0.000 0.944 113 S HN 0.209 8.263 8.310 -0.426 0.000 0.433 114 G N -0.171 108.525 108.800 -0.173 0.000 2.721 114 G HA2 -0.131 3.764 3.960 -0.109 0.000 0.686 114 G HA3 -0.131 3.761 3.960 -0.114 0.000 0.686 114 G C -2.692 172.165 174.900 -0.071 0.000 1.236 114 G CA -0.739 44.293 45.100 -0.113 0.000 0.786 114 G HN -0.201 7.992 8.290 -0.162 0.000 0.616 115 P HA -0.020 4.377 4.420 -0.038 0.000 0.267 115 P C -0.898 176.390 177.300 -0.020 0.000 1.328 115 P CA -0.144 62.934 63.100 -0.038 0.000 0.990 115 P CB -0.106 31.572 31.700 -0.037 0.000 1.168 116 S N 6.078 121.771 115.700 -0.012 0.000 2.560 116 S HA -0.107 4.367 4.470 0.007 0.000 0.323 116 S C -0.507 174.094 174.600 0.002 0.000 1.191 116 S CA 1.049 59.250 58.200 0.002 0.000 1.231 116 S CB 0.051 63.258 63.200 0.011 0.000 1.224 116 S HN 0.028 8.329 8.310 -0.016 0.000 0.545 117 S N 4.240 119.941 115.700 0.002 0.000 2.568 117 S HA 0.282 4.753 4.470 0.002 0.000 0.293 117 S C -0.383 174.221 174.600 0.005 0.000 1.089 117 S CA -0.145 58.056 58.200 0.002 0.000 0.945 117 S CB 1.891 65.090 63.200 -0.002 0.000 1.077 117 S HN -0.059 8.253 8.310 0.004 0.000 0.485 118 G N 0.000 108.803 108.800 0.005 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 118 G CA 0.000 45.104 45.100 0.006 0.000 0.502 118 G HN 0.000 8.292 8.290 0.003 0.000 0.925