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 2cpm_1_A DATA FIRST_RESID 37 DATA SEQUENCE GSSGSSGQKV EFRKRMEKEV SDFIQDSGQI KKKFQPMNKI ERSILHDVVE DATA SEQUENCE VAGLTSFSFG EDDDCRYVMI FKKEFAPSDE ELDSYRRGSG PSSG 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 37 G C 0.000 174.901 174.900 0.001 0.000 0.946 37 G CA 0.000 45.101 45.100 0.001 0.000 0.502 38 S N 0.644 116.345 115.700 0.002 0.000 2.671 38 S HA 0.357 4.828 4.470 0.001 0.000 0.299 38 S C -0.472 174.130 174.600 0.002 0.000 1.116 38 S CA -0.658 57.543 58.200 0.002 0.000 0.912 38 S CB 1.695 64.895 63.200 0.001 0.000 1.130 38 S HN -0.063 8.249 8.310 0.002 0.000 0.501 39 S N 1.029 116.731 115.700 0.002 0.000 2.410 39 S HA 0.183 4.655 4.470 0.003 0.000 0.304 39 S C -0.465 174.137 174.600 0.003 0.000 1.095 39 S CA 0.115 58.317 58.200 0.003 0.000 1.089 39 S CB -0.532 62.670 63.200 0.002 0.000 0.968 39 S HN 0.355 8.666 8.310 0.002 0.000 0.480 40 G N 5.804 114.606 108.800 0.003 0.000 2.362 40 G HA2 -0.081 3.882 3.960 0.004 0.000 0.189 40 G HA3 -0.081 3.881 3.960 0.003 0.000 0.189 40 G C -2.027 172.876 174.900 0.004 0.000 1.374 40 G CA -0.157 44.946 45.100 0.003 0.000 1.140 40 G HN 0.294 8.586 8.290 0.004 0.000 0.611 41 S N 1.103 116.806 115.700 0.005 0.000 2.546 41 S HA 0.301 4.774 4.470 0.004 0.000 0.272 41 S C -1.150 173.454 174.600 0.007 0.000 1.140 41 S CA -0.415 57.788 58.200 0.006 0.000 0.920 41 S CB 1.560 64.764 63.200 0.007 0.000 1.083 41 S HN -0.110 8.204 8.310 0.006 0.000 0.476 42 S N 3.634 119.338 115.700 0.006 0.000 2.638 42 S HA 0.058 4.535 4.470 0.011 0.000 0.274 42 S C -0.364 174.238 174.600 0.004 0.000 1.157 42 S CA -0.416 57.788 58.200 0.007 0.000 0.826 42 S CB 1.733 64.936 63.200 0.005 0.000 1.139 42 S HN -0.314 7.998 8.310 0.004 0.000 0.474 43 G N 0.536 109.339 108.800 0.005 0.000 2.306 43 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.274 43 G HA3 -0.259 3.694 3.960 -0.012 0.000 0.274 43 G C -0.847 174.048 174.900 -0.008 0.000 0.890 43 G CA 0.712 45.809 45.100 -0.005 0.000 1.298 43 G HN 0.196 8.491 8.290 0.008 0.000 0.445 44 Q N 0.070 119.875 119.800 0.008 0.000 2.486 44 Q HA 0.180 4.519 4.340 -0.002 0.000 0.274 44 Q C 0.034 176.053 176.000 0.032 0.000 1.076 44 Q CA -1.662 54.148 55.803 0.012 0.000 0.872 44 Q CB 3.139 31.890 28.738 0.021 0.000 1.383 44 Q HN -0.649 7.862 8.270 0.021 -0.229 0.478 45 K N -0.229 120.196 120.400 0.041 0.000 2.168 45 K HA -0.071 4.313 4.320 0.107 0.000 0.201 45 K C 1.888 178.572 176.600 0.141 0.000 1.049 45 K CA 2.194 58.538 56.287 0.094 0.000 0.974 45 K CB -0.372 32.164 32.500 0.060 0.000 0.792 45 K HN 0.315 8.581 8.250 0.027 0.000 0.463 46 V N 0.828 120.789 119.914 0.078 0.000 2.223 46 V HA -0.487 3.662 4.120 0.049 0.000 0.253 46 V C 1.641 177.773 176.094 0.063 0.000 1.061 46 V CA 4.256 66.590 62.300 0.057 0.000 1.035 46 V CB -0.962 30.882 31.823 0.034 0.000 0.653 46 V HN -0.004 8.219 8.190 0.055 0.000 0.454 47 E N -1.894 118.347 120.200 0.068 0.000 2.086 47 E HA -0.366 4.003 4.350 0.032 0.000 0.200 47 E C 2.171 178.820 176.600 0.081 0.000 1.012 47 E CA 2.763 59.200 56.400 0.062 0.000 0.812 47 E CB -0.933 28.807 29.700 0.065 0.000 0.743 47 E HN 0.277 8.674 8.360 0.063 0.000 0.453 48 F N 2.245 122.184 119.950 -0.019 0.000 2.069 48 F HA -0.468 4.043 4.527 -0.026 0.000 0.298 48 F C 1.495 177.271 175.800 -0.041 0.000 1.113 48 F CA 2.941 60.923 58.000 -0.030 0.000 1.214 48 F CB 0.112 39.091 39.000 -0.034 0.000 0.978 48 F HN -0.909 7.472 8.300 0.253 0.071 0.474 49 R N -0.541 119.919 120.500 -0.067 0.000 2.097 49 R HA -0.643 3.524 4.340 -0.290 0.000 0.236 49 R C 2.043 178.223 176.300 -0.201 0.000 1.135 49 R CA 4.289 60.288 56.100 -0.169 0.000 0.934 49 R CB -0.027 30.259 30.300 -0.024 0.000 0.846 49 R HN 0.400 8.757 8.270 0.144 0.000 0.431 50 K N -1.702 118.634 120.400 -0.108 0.000 2.034 50 K HA -0.383 4.164 4.320 -0.073 -0.271 0.214 50 K C 2.667 179.193 176.600 -0.122 0.000 1.051 50 K CA 3.189 59.424 56.287 -0.086 0.000 0.931 50 K CB -0.495 31.979 32.500 -0.043 0.000 0.715 50 K HN -0.403 7.812 8.250 -0.058 0.000 0.446 51 R N -1.235 119.173 120.500 -0.154 0.000 2.103 51 R HA -0.365 3.922 4.340 -0.089 0.000 0.242 51 R C 2.568 178.738 176.300 -0.217 0.000 1.142 51 R CA 3.155 59.161 56.100 -0.157 0.000 0.960 51 R CB -0.084 30.126 30.300 -0.150 0.000 0.858 51 R HN -0.463 7.722 8.270 -0.141 0.000 0.439 52 M N -1.869 117.497 119.600 -0.390 0.000 2.117 52 M HA -0.275 3.979 4.480 -0.376 0.000 0.262 52 M C 2.333 178.516 176.300 -0.196 0.000 1.065 52 M CA 2.200 57.262 55.300 -0.396 0.000 1.114 52 M CB -1.217 31.026 32.600 -0.594 0.000 1.361 52 M HN -0.158 7.734 8.290 -0.502 0.097 0.408 53 E N -0.065 120.041 120.200 -0.156 0.000 2.058 53 E HA -0.456 3.852 4.350 -0.070 0.000 0.194 53 E C 2.587 179.164 176.600 -0.038 0.000 0.997 53 E CA 3.359 59.711 56.400 -0.079 0.000 0.801 53 E CB -0.575 29.087 29.700 -0.064 0.000 0.746 53 E HN 0.117 8.286 8.360 -0.187 0.079 0.450 54 K N -0.898 119.478 120.400 -0.040 0.000 2.025 54 K HA -0.291 4.028 4.320 -0.002 0.000 0.207 54 K C 2.567 179.179 176.600 0.019 0.000 1.049 54 K CA 2.716 58.997 56.287 -0.010 0.000 0.933 54 K CB -0.259 32.232 32.500 -0.015 0.000 0.714 54 K HN -0.508 7.702 8.250 -0.066 0.000 0.438 55 E N -0.782 119.430 120.200 0.021 0.000 2.017 55 E HA -0.298 4.103 4.350 0.084 0.000 0.193 55 E C 2.497 179.178 176.600 0.136 0.000 0.997 55 E CA 3.072 59.525 56.400 0.088 0.000 0.804 55 E CB -0.140 29.642 29.700 0.136 0.000 0.757 55 E HN -0.495 7.853 8.360 -0.020 0.000 0.448 56 V N 0.205 120.187 119.914 0.113 0.000 2.220 56 V HA -0.625 3.594 4.120 0.165 0.000 0.250 56 V C 1.946 178.146 176.094 0.177 0.000 1.056 56 V CA 5.184 67.565 62.300 0.135 0.000 1.016 56 V CB -0.294 31.559 31.823 0.049 0.000 0.639 56 V HN 0.490 8.605 8.190 0.049 0.104 0.446 57 S N -1.617 114.144 115.700 0.102 0.000 2.368 57 S HA -0.452 4.073 4.470 0.092 0.000 0.226 57 S C 2.034 176.690 174.600 0.093 0.000 1.044 57 S CA 3.482 61.734 58.200 0.086 0.000 1.062 57 S CB -0.704 62.521 63.200 0.043 0.000 0.931 57 S HN -0.469 7.878 8.310 0.062 0.000 0.440 58 D N 0.870 121.322 120.400 0.085 0.000 2.149 58 D HA -0.312 4.347 4.640 0.032 0.000 0.194 58 D C 2.419 178.766 176.300 0.079 0.000 1.001 58 D CA 3.581 57.620 54.000 0.065 0.000 0.849 58 D CB -0.423 40.413 40.800 0.061 0.000 0.939 58 D HN -0.433 7.983 8.370 0.077 0.000 0.449 59 F N -0.000 119.942 119.950 -0.012 0.000 2.146 59 F HA -0.256 4.239 4.527 -0.052 0.000 0.298 59 F C 0.489 176.277 175.800 -0.020 0.000 1.096 59 F CA 2.722 60.703 58.000 -0.033 0.000 1.275 59 F CB 0.301 39.278 39.000 -0.039 0.000 1.008 59 F HN -0.430 7.944 8.300 0.284 0.096 0.480 60 I N -1.475 119.153 120.570 0.097 0.000 2.127 60 I HA -0.693 3.438 4.170 -0.065 0.000 0.241 60 I C 2.194 178.237 176.117 -0.124 0.000 1.075 60 I CA 3.691 64.984 61.300 -0.011 0.000 1.334 60 I CB -0.111 37.954 38.000 0.108 0.000 1.040 60 I HN -0.303 7.987 8.210 0.282 0.089 0.405 61 Q N -2.818 116.942 119.800 -0.066 0.000 2.096 61 Q HA -0.378 3.932 4.340 -0.049 0.000 0.204 61 Q C 1.023 176.954 176.000 -0.115 0.000 0.982 61 Q CA 2.290 58.054 55.803 -0.066 0.000 0.850 61 Q CB 0.219 28.937 28.738 -0.034 0.000 0.901 61 Q HN -0.524 7.735 8.270 -0.018 0.000 0.422 62 D N 0.263 120.563 120.400 -0.167 0.000 2.389 62 D HA -0.146 4.415 4.640 -0.132 0.000 0.263 62 D C 0.046 176.187 176.300 -0.265 0.000 1.255 62 D CA 1.648 55.530 54.000 -0.197 0.000 0.914 62 D CB 0.357 41.033 40.800 -0.206 0.000 1.116 62 D HN -0.672 7.604 8.370 -0.155 0.000 0.502 63 S N 5.101 120.700 115.700 -0.168 0.000 2.357 63 S HA -0.159 4.228 4.470 -0.138 0.000 0.221 63 S C 2.113 176.601 174.600 -0.185 0.000 1.031 63 S CA 2.575 60.691 58.200 -0.139 0.000 0.982 63 S CB 0.321 63.485 63.200 -0.059 0.000 0.853 63 S HN 0.216 8.452 8.310 -0.123 0.000 0.458 64 G N 2.244 110.947 108.800 -0.161 0.000 2.505 64 G HA2 -0.335 3.540 3.960 -0.142 0.000 0.220 64 G HA3 -0.335 3.544 3.960 -0.135 0.000 0.220 64 G C -0.704 174.046 174.900 -0.251 0.000 1.145 64 G CA 1.530 46.529 45.100 -0.168 0.000 0.761 64 G HN 0.222 8.434 8.290 -0.130 0.000 0.571 65 Q N -0.828 118.792 119.800 -0.299 0.000 2.296 65 Q HA -0.104 4.097 4.340 -0.230 0.000 0.263 65 Q C -0.338 175.359 176.000 -0.506 0.000 1.026 65 Q CA 0.300 55.903 55.803 -0.333 0.000 0.912 65 Q CB -0.633 27.929 28.738 -0.294 0.000 1.198 65 Q HN -0.389 7.699 8.270 -0.288 0.010 0.407 66 I N -3.324 116.992 120.570 -0.422 0.000 3.462 66 I HA 0.063 3.840 4.170 -0.654 0.000 0.290 66 I C -1.532 174.591 176.117 0.011 0.000 1.236 66 I CA 0.325 61.286 61.300 -0.565 0.000 1.418 66 I CB 1.074 38.365 38.000 -1.182 0.000 1.102 66 I HN 0.106 8.117 8.210 -0.332 0.000 0.441 67 K N -3.990 116.473 120.400 0.105 0.000 2.578 67 K HA 0.368 4.720 4.320 -0.075 -0.077 0.287 67 K C -1.948 174.512 176.600 -0.233 0.000 1.010 67 K CA -1.608 54.592 56.287 -0.144 0.000 0.889 67 K CB 3.571 35.674 32.500 -0.663 0.000 1.514 67 K HN -1.057 7.213 8.250 0.032 0.000 0.424 68 K N 0.387 120.406 120.400 -0.635 0.000 2.535 68 K HA 0.128 4.167 4.320 -0.467 0.000 0.251 68 K C -2.034 174.180 176.600 -0.644 0.000 0.942 68 K CA -0.259 55.632 56.287 -0.660 0.000 0.798 68 K CB 3.765 35.695 32.500 -0.949 0.000 1.267 68 K HN 0.406 8.193 8.250 -0.771 0.000 0.434 69 K N 6.837 126.916 120.400 -0.535 0.000 2.334 69 K HA 0.109 4.261 4.320 -0.280 0.000 0.265 69 K C -1.242 175.140 176.600 -0.363 0.000 1.039 69 K CA -0.694 55.360 56.287 -0.388 0.000 0.920 69 K CB -0.487 31.805 32.500 -0.347 0.000 1.160 69 K HN 0.264 8.225 8.250 -0.482 0.000 0.451 70 F N 4.253 124.164 119.950 -0.065 0.000 2.380 70 F HA 0.044 4.556 4.527 -0.025 0.000 0.325 70 F C -0.641 175.181 175.800 0.036 0.000 1.136 70 F CA -0.221 57.778 58.000 -0.001 0.000 1.171 70 F CB 1.526 40.555 39.000 0.048 0.000 1.230 70 F HN -0.214 8.114 8.300 0.047 0.000 0.554 71 Q N 1.303 121.273 119.800 0.284 0.000 2.256 71 Q HA 0.339 4.780 4.340 0.167 0.000 0.257 71 Q C -1.671 174.453 176.000 0.207 0.000 0.936 71 Q CA -3.105 52.812 55.803 0.191 0.000 0.903 71 Q CB 2.052 30.862 28.738 0.120 0.000 1.263 71 Q HN 0.214 8.696 8.270 0.353 0.000 0.440 72 P HA 0.108 4.608 4.420 0.134 0.000 0.264 72 P C -1.404 175.939 177.300 0.071 0.000 1.537 72 P CA 0.537 63.719 63.100 0.137 0.000 1.189 72 P CB -0.298 31.488 31.700 0.144 0.000 1.687 73 M N 2.580 122.203 119.600 0.040 0.000 2.248 73 M HA -0.173 4.317 4.480 0.017 0.000 0.265 73 M C 0.724 176.981 176.300 -0.070 0.000 1.079 73 M CA 1.605 56.901 55.300 -0.007 0.000 1.150 73 M CB 0.573 33.169 32.600 -0.005 0.000 1.366 73 M HN 0.109 8.432 8.290 0.056 0.000 0.433 74 N N -3.336 115.283 118.700 -0.134 0.000 2.701 74 N HA 0.236 4.909 4.740 -0.112 0.000 0.290 74 N C -1.135 174.307 175.510 -0.113 0.000 1.338 74 N CA -0.912 52.044 53.050 -0.157 0.000 0.799 74 N CB 1.881 40.198 38.487 -0.282 0.000 1.491 74 N HN -0.636 7.685 8.380 -0.146 -0.028 0.540 75 K N -0.384 119.955 120.400 -0.102 0.000 2.166 75 K HA -0.013 4.274 4.320 -0.055 0.000 0.201 75 K C 0.858 177.409 176.600 -0.083 0.000 1.052 75 K CA 1.632 57.875 56.287 -0.073 0.000 0.969 75 K CB 0.239 32.704 32.500 -0.058 0.000 0.761 75 K HN 0.162 8.347 8.250 -0.109 0.000 0.459 76 I N -0.780 119.726 120.570 -0.107 0.000 2.585 76 I HA -0.062 4.066 4.170 -0.071 0.000 0.254 76 I C 1.376 177.431 176.117 -0.103 0.000 1.129 76 I CA 1.488 62.733 61.300 -0.093 0.000 1.455 76 I CB -0.830 37.120 38.000 -0.082 0.000 1.111 76 I HN -0.292 7.843 8.210 -0.125 0.000 0.433 77 E N 0.310 120.369 120.200 -0.234 0.000 2.253 77 E HA -0.432 3.723 4.350 -0.325 0.000 0.202 77 E C 2.383 179.005 176.600 0.037 0.000 1.014 77 E CA 3.812 59.998 56.400 -0.357 0.000 0.823 77 E CB -0.713 28.401 29.700 -0.976 0.000 0.736 77 E HN 0.318 8.509 8.360 -0.282 0.000 0.478 78 R N -1.742 118.761 120.500 0.007 0.000 2.082 78 R HA -0.356 4.082 4.340 0.163 0.000 0.234 78 R C 2.012 178.375 176.300 0.105 0.000 1.136 78 R CA 3.289 59.441 56.100 0.087 0.000 0.935 78 R CB -0.912 29.395 30.300 0.012 0.000 0.842 78 R HN 0.102 8.297 8.270 -0.059 0.040 0.430 79 S N -1.244 114.449 115.700 -0.012 0.000 2.370 79 S HA -0.265 4.122 4.470 -0.137 0.000 0.226 79 S C 2.318 176.959 174.600 0.069 0.000 1.033 79 S CA 3.332 61.511 58.200 -0.034 0.000 1.011 79 S CB -0.471 62.694 63.200 -0.058 0.000 0.852 79 S HN -0.472 7.814 8.310 -0.040 0.000 0.457 80 I N 1.601 122.229 120.570 0.098 0.000 2.091 80 I HA -0.541 3.680 4.170 0.084 0.000 0.239 80 I C 1.505 177.688 176.117 0.109 0.000 1.061 80 I CA 3.895 65.273 61.300 0.132 0.000 1.317 80 I CB -0.193 37.955 38.000 0.247 0.000 1.031 80 I HN -0.521 7.737 8.210 0.080 0.000 0.401 81 L N -0.342 120.967 121.223 0.142 0.000 2.012 81 L HA -0.499 3.751 4.340 -0.151 0.000 0.210 81 L C 1.155 178.014 176.870 -0.019 0.000 1.073 81 L CA 3.549 58.367 54.840 -0.036 0.000 0.748 81 L CB -0.543 41.440 42.059 -0.127 0.000 0.891 81 L HN -0.202 8.185 8.230 0.262 0.000 0.431 82 H N -0.615 118.425 119.070 -0.050 0.000 2.321 82 H HA -0.496 4.023 4.556 -0.061 0.000 0.295 82 H C 2.027 177.322 175.328 -0.055 0.000 1.102 82 H CA 4.624 60.639 56.048 -0.054 0.000 1.266 82 H CB -0.183 29.551 29.762 -0.046 0.000 1.363 82 H HN -0.205 8.256 8.280 0.301 0.000 0.492 83 D N -1.324 119.129 120.400 0.087 0.000 2.084 83 D HA -0.285 4.373 4.640 0.030 0.000 0.194 83 D C 2.425 178.722 176.300 -0.005 0.000 0.990 83 D CA 3.448 57.467 54.000 0.031 0.000 0.826 83 D CB 0.215 41.031 40.800 0.026 0.000 0.971 83 D HN -0.477 7.961 8.370 0.115 0.001 0.453 84 V N -0.388 119.510 119.914 -0.025 0.000 2.380 84 V HA -0.439 3.659 4.120 -0.036 0.000 0.251 84 V C 2.161 178.226 176.094 -0.047 0.000 1.063 84 V CA 3.581 65.851 62.300 -0.049 0.000 1.055 84 V CB -0.646 31.120 31.823 -0.095 0.000 0.657 84 V HN -0.407 7.772 8.190 -0.019 0.000 0.455 85 V N 0.625 120.502 119.914 -0.062 0.000 2.221 85 V HA -0.493 3.604 4.120 -0.038 0.000 0.242 85 V C 1.526 177.597 176.094 -0.038 0.000 1.041 85 V CA 3.828 66.093 62.300 -0.060 0.000 0.995 85 V CB -0.855 30.899 31.823 -0.115 0.000 0.635 85 V HN 0.015 8.051 8.190 -0.072 0.112 0.448 86 E N 0.042 120.212 120.200 -0.050 0.000 2.208 86 E HA -0.359 3.966 4.350 -0.043 0.000 0.202 86 E C 2.744 179.336 176.600 -0.012 0.000 1.014 86 E CA 2.702 59.082 56.400 -0.034 0.000 0.819 86 E CB -0.494 29.189 29.700 -0.027 0.000 0.735 86 E HN -0.268 8.054 8.360 -0.064 0.000 0.469 87 V N -0.883 119.025 119.914 -0.010 0.000 2.488 87 V HA -0.281 3.839 4.120 0.000 0.000 0.246 87 V C 1.623 177.720 176.094 0.004 0.000 1.046 87 V CA 2.175 64.473 62.300 -0.003 0.000 1.053 87 V CB -0.795 31.025 31.823 -0.005 0.000 0.679 87 V HN -0.343 7.807 8.190 -0.016 0.031 0.458 88 A N -1.040 121.784 122.820 0.006 0.000 1.972 88 A HA -0.087 4.245 4.320 0.020 0.000 0.219 88 A C 0.532 178.137 177.584 0.035 0.000 1.169 88 A CA 1.232 53.283 52.037 0.022 0.000 0.635 88 A CB 0.554 19.573 19.000 0.032 0.000 0.810 88 A HN 0.034 8.077 8.150 -0.003 0.105 0.446 89 G N -3.630 105.190 108.800 0.032 0.000 2.186 89 G HA2 -0.232 3.746 3.960 0.030 0.000 0.130 89 G HA3 -0.232 3.755 3.960 0.045 0.000 0.130 89 G C -1.559 173.380 174.900 0.065 0.000 1.031 89 G CA -0.383 44.742 45.100 0.042 0.000 0.697 89 G HN -0.145 8.139 8.290 0.020 0.018 0.494 90 L N -2.331 118.927 121.223 0.058 0.000 2.283 90 L HA 0.554 4.970 4.340 0.127 0.000 0.259 90 L C -1.007 175.878 176.870 0.025 0.000 1.027 90 L CA -2.210 52.684 54.840 0.088 0.000 0.828 90 L CB 2.937 45.072 42.059 0.126 0.000 1.380 90 L HN -0.896 7.352 8.230 0.030 0.000 0.425 91 T N 3.407 117.996 114.554 0.058 0.000 2.771 91 T HA 0.235 4.495 4.350 -0.151 0.000 0.291 91 T C -1.073 173.545 174.700 -0.137 0.000 0.954 91 T CA 0.361 62.431 62.100 -0.050 0.000 1.045 91 T CB 0.275 69.198 68.868 0.092 0.000 0.917 91 T HN 0.051 8.380 8.240 0.149 0.000 0.484 92 S N 4.882 120.311 115.700 -0.451 0.000 2.578 92 S HA 0.610 5.058 4.470 -0.240 -0.122 0.301 92 S C -1.254 172.871 174.600 -0.791 0.000 1.091 92 S CA -1.053 56.841 58.200 -0.509 0.000 1.032 92 S CB 2.436 65.259 63.200 -0.628 0.000 1.064 92 S HN 0.215 8.199 8.310 -0.543 0.000 0.508 93 F N -1.483 118.432 119.950 -0.057 0.000 2.770 93 F HA 0.128 4.734 4.527 0.131 0.000 0.313 93 F C -2.285 173.452 175.800 -0.104 0.000 1.154 93 F CA -0.359 57.641 58.000 0.000 0.000 0.923 93 F CB 3.872 42.883 39.000 0.018 0.000 1.301 93 F HN 0.452 8.676 8.300 -0.126 0.000 0.449 94 S N 0.487 116.021 115.700 -0.277 0.000 2.502 94 S HA 0.582 5.150 4.470 -0.024 -0.113 0.304 94 S C -1.865 172.187 174.600 -0.913 0.000 1.097 94 S CA -1.297 56.703 58.200 -0.333 0.000 1.045 94 S CB 1.299 64.428 63.200 -0.118 0.000 1.019 94 S HN 0.075 8.188 8.310 -0.329 0.000 0.481 95 F N 4.043 123.812 119.950 -0.302 0.000 2.557 95 F HA 0.292 4.665 4.527 -0.256 0.000 0.316 95 F C -1.110 173.989 175.800 -1.169 0.000 1.141 95 F CA -1.310 56.378 58.000 -0.521 0.000 0.922 95 F CB 3.794 42.672 39.000 -0.203 0.000 1.194 95 F HN 0.285 8.357 8.300 -0.380 0.000 0.443 96 G N 1.495 110.075 108.800 -0.368 0.000 2.620 96 G HA2 0.303 4.059 3.960 -0.340 0.000 0.301 96 G HA3 0.303 4.324 3.960 -0.175 -0.166 0.301 96 G C -0.974 173.918 174.900 -0.015 0.000 1.347 96 G CA -0.896 44.060 45.100 -0.240 0.000 0.971 96 G HN 0.040 8.237 8.290 -0.154 0.000 0.488 97 E N 0.271 120.516 120.200 0.075 0.000 2.046 97 E HA -0.112 4.292 4.350 0.089 0.000 0.190 97 E C -0.510 176.121 176.600 0.051 0.000 0.982 97 E CA 1.541 57.993 56.400 0.086 0.000 0.800 97 E CB 0.478 30.246 29.700 0.112 0.000 0.756 97 E HN 0.322 8.754 8.360 0.121 0.000 0.449 98 D N -1.903 118.523 120.400 0.044 0.000 2.248 98 D HA 0.171 4.827 4.640 0.025 0.000 0.246 98 D C -0.104 176.204 176.300 0.013 0.000 1.027 98 D CA -0.555 53.462 54.000 0.028 0.000 0.853 98 D CB 1.844 42.664 40.800 0.032 0.000 1.243 98 D HN -0.590 7.813 8.370 0.055 0.000 0.462 99 D N 0.886 121.290 120.400 0.006 0.000 2.170 99 D HA -0.404 4.229 4.640 -0.012 0.000 0.193 99 D C -0.229 176.068 176.300 -0.005 0.000 1.004 99 D CA 2.629 56.626 54.000 -0.004 0.000 0.860 99 D CB -0.287 40.510 40.800 -0.004 0.000 0.931 99 D HN 0.208 8.583 8.370 0.009 0.000 0.448 100 D N -1.856 118.547 120.400 0.004 0.000 2.117 100 D HA -0.156 4.484 4.640 -0.000 0.000 0.198 100 D C 0.222 176.530 176.300 0.013 0.000 0.982 100 D CA 1.278 55.282 54.000 0.006 0.000 0.828 100 D CB -0.040 40.766 40.800 0.010 0.000 0.967 100 D HN 0.109 8.471 8.370 0.008 0.012 0.464 101 C N 0.250 119.565 119.300 0.025 0.000 2.303 101 C HA 0.057 4.547 4.460 0.049 0.000 0.341 101 C C -1.513 173.495 174.990 0.030 0.000 1.244 101 C CA -0.083 58.963 59.018 0.047 0.000 1.765 101 C CB 0.731 28.516 27.740 0.074 0.000 2.379 101 C HN -0.007 8.151 8.230 0.025 0.087 0.530 102 R N 6.006 126.522 120.500 0.026 0.000 2.500 102 R HA 0.341 4.609 4.340 -0.121 0.000 0.299 102 R C -1.725 174.597 176.300 0.035 0.000 1.038 102 R CA -1.223 54.853 56.100 -0.039 0.000 0.903 102 R CB 2.629 32.894 30.300 -0.058 0.000 1.177 102 R HN 0.425 8.722 8.270 0.046 0.000 0.455 103 Y N 0.819 121.193 120.300 0.124 0.000 2.519 103 Y HA 0.275 4.906 4.550 0.135 0.000 0.324 103 Y C -2.310 173.714 175.900 0.207 0.000 1.214 103 Y CA -2.879 55.316 58.100 0.157 0.000 1.260 103 Y CB 1.293 39.852 38.460 0.165 0.000 1.311 103 Y HN -0.312 7.738 8.280 -0.383 0.000 0.505 104 V N 0.586 120.849 119.914 0.581 0.000 2.513 104 V HA 0.467 4.957 4.120 0.434 -0.110 0.299 104 V C -1.944 174.512 176.094 0.603 0.000 1.035 104 V CA -2.095 60.511 62.300 0.510 0.000 0.889 104 V CB 2.544 34.591 31.823 0.374 0.000 0.988 104 V HN 0.026 8.545 8.190 0.549 0.000 0.440 105 M N 6.491 126.451 119.600 0.600 0.000 2.716 105 M HA 0.632 5.400 4.480 0.297 -0.109 0.307 105 M C -1.679 174.844 176.300 0.371 0.000 1.223 105 M CA -1.360 54.235 55.300 0.493 0.000 0.871 105 M CB 4.938 37.967 32.600 0.714 0.000 1.739 105 M HN 0.791 9.315 8.290 0.574 0.111 0.475 106 I N -6.773 113.853 120.570 0.093 0.000 2.802 106 I HA 0.948 5.435 4.170 0.261 -0.160 0.298 106 I C -2.339 173.692 176.117 -0.143 0.000 1.176 106 I CA -1.492 59.839 61.300 0.052 0.000 1.025 106 I CB 3.787 41.708 38.000 -0.132 0.000 1.243 106 I HN 0.216 8.326 8.210 -0.166 0.000 0.424 107 F N 2.135 122.103 119.950 0.030 0.000 2.640 107 F HA 0.601 5.215 4.527 0.146 0.000 0.324 107 F C -0.621 175.323 175.800 0.241 0.000 1.077 107 F CA -2.068 56.019 58.000 0.145 0.000 0.965 107 F CB 4.298 43.407 39.000 0.182 0.000 1.351 107 F HN 0.826 9.278 8.300 0.435 0.108 0.487 108 K N 0.017 120.747 120.400 0.550 0.000 2.127 108 K HA 0.150 4.736 4.320 0.443 0.000 0.240 108 K C -0.285 176.520 176.600 0.341 0.000 1.024 108 K CA -1.005 55.566 56.287 0.473 0.000 0.918 108 K CB 1.605 34.440 32.500 0.559 0.000 1.108 108 K HN -0.251 8.356 8.250 0.594 0.000 0.485 109 K N 0.194 120.731 120.400 0.228 0.000 2.002 109 K HA -0.333 4.067 4.320 0.134 0.000 0.209 109 K C 3.046 179.689 176.600 0.072 0.000 1.048 109 K CA 3.827 60.192 56.287 0.130 0.000 0.930 109 K CB 0.073 32.623 32.500 0.082 0.000 0.714 109 K HN 0.412 8.798 8.250 0.227 0.000 0.438 110 E N -0.301 119.888 120.200 -0.019 0.000 2.112 110 E HA -0.181 4.084 4.350 -0.142 0.000 0.190 110 E C 0.631 177.074 176.600 -0.262 0.000 0.979 110 E CA 2.455 58.718 56.400 -0.228 0.000 0.814 110 E CB -0.417 28.996 29.700 -0.478 0.000 0.762 110 E HN 0.291 8.663 8.360 0.020 0.000 0.460 111 F N -3.352 116.677 119.950 0.132 0.000 2.664 111 F HA 0.068 4.681 4.527 0.144 0.000 0.301 111 F C -0.671 175.283 175.800 0.256 0.000 1.126 111 F CA -1.248 56.859 58.000 0.177 0.000 1.373 111 F CB -0.870 38.238 39.000 0.180 0.000 1.042 111 F HN -0.418 7.977 8.300 0.159 0.000 0.535 112 A N 1.758 124.758 122.820 0.299 0.000 2.425 112 A HA 0.127 4.639 4.320 0.345 0.015 0.249 112 A C -1.619 176.027 177.584 0.104 0.000 1.084 112 A CA -1.694 50.487 52.037 0.240 0.000 0.781 112 A CB -0.975 18.137 19.000 0.185 0.000 1.019 112 A HN -0.788 7.275 8.150 0.196 0.204 0.490 113 P HA 0.009 4.406 4.420 -0.039 0.000 0.272 113 P C -1.491 175.815 177.300 0.011 0.000 1.230 113 P CA -0.786 62.238 63.100 -0.127 0.000 0.788 113 P CB 0.932 32.349 31.700 -0.472 0.000 0.949 114 S N -0.091 115.638 115.700 0.048 0.000 2.687 114 S HA 0.100 4.597 4.470 0.044 0.000 0.283 114 S C 0.814 175.425 174.600 0.018 0.000 1.170 114 S CA -1.205 57.019 58.200 0.040 0.000 1.008 114 S CB 1.774 64.995 63.200 0.036 0.000 1.026 114 S HN 0.080 8.447 8.310 0.095 0.000 0.541 115 D N 3.602 124.011 120.400 0.015 0.000 2.095 115 D HA -0.370 4.265 4.640 -0.008 0.000 0.192 115 D C 1.696 177.987 176.300 -0.015 0.000 0.990 115 D CA 4.642 58.642 54.000 0.000 0.000 0.836 115 D CB -0.037 40.770 40.800 0.011 0.000 0.979 115 D HN 0.448 8.832 8.370 0.024 0.000 0.447 116 E N -1.077 119.113 120.200 -0.017 0.000 2.070 116 E HA -0.260 4.071 4.350 -0.031 0.000 0.197 116 E C 2.301 178.863 176.600 -0.062 0.000 1.004 116 E CA 2.990 59.370 56.400 -0.035 0.000 0.805 116 E CB -0.546 29.133 29.700 -0.035 0.000 0.744 116 E HN 0.241 8.596 8.360 -0.009 0.000 0.451 117 E N -1.433 118.730 120.200 -0.062 0.000 2.118 117 E HA -0.283 3.892 4.350 -0.292 0.000 0.195 117 E C 2.698 179.285 176.600 -0.021 0.000 0.992 117 E CA 2.777 59.089 56.400 -0.145 0.000 0.804 117 E CB -0.404 29.285 29.700 -0.019 0.000 0.741 117 E HN 0.200 8.539 8.360 -0.030 0.003 0.458 118 L N -0.508 120.768 121.223 0.088 0.000 2.012 118 L HA -0.462 4.029 4.340 0.251 0.000 0.210 118 L C 1.945 178.863 176.870 0.081 0.000 1.073 118 L CA 3.324 58.217 54.840 0.088 0.000 0.748 118 L CB -0.329 41.633 42.059 -0.162 0.000 0.891 118 L HN 0.383 8.421 8.230 0.028 0.209 0.431 119 D N -1.480 118.922 120.400 0.005 0.000 2.104 119 D HA -0.345 4.305 4.640 0.016 0.000 0.194 119 D C 2.247 178.551 176.300 0.006 0.000 0.994 119 D CA 3.432 57.434 54.000 0.004 0.000 0.830 119 D CB -0.089 40.701 40.800 -0.018 0.000 0.959 119 D HN -0.431 7.928 8.370 -0.019 0.000 0.452 120 S N 0.635 116.300 115.700 -0.058 0.000 2.368 120 S HA -0.303 4.131 4.470 -0.061 0.000 0.224 120 S C 2.245 176.798 174.600 -0.077 0.000 1.029 120 S CA 3.346 61.483 58.200 -0.105 0.000 0.988 120 S CB -0.068 63.008 63.200 -0.207 0.000 0.838 120 S HN -0.465 7.794 8.310 -0.085 0.000 0.462 121 Y N 3.249 123.521 120.300 -0.047 0.000 2.114 121 Y HA -0.349 4.150 4.550 -0.085 0.000 0.282 121 Y C 2.422 178.323 175.900 0.002 0.000 1.165 121 Y CA 3.637 61.685 58.100 -0.088 0.000 1.148 121 Y CB -0.466 37.846 38.460 -0.246 0.000 0.972 121 Y HN 0.087 8.130 8.280 -0.094 0.180 0.504 122 R N -3.076 117.595 120.500 0.284 0.000 2.073 122 R HA -0.438 4.151 4.340 0.415 0.000 0.234 122 R C 2.669 179.056 176.300 0.145 0.000 1.134 122 R CA 2.694 58.967 56.100 0.288 0.000 0.952 122 R CB -0.021 30.417 30.300 0.230 0.000 0.850 122 R HN -0.555 7.882 8.270 0.277 0.000 0.433 123 R N -3.495 117.057 120.500 0.086 0.000 2.159 123 R HA -0.267 4.100 4.340 0.045 0.000 0.237 123 R C 0.794 177.122 176.300 0.047 0.000 1.131 123 R CA 1.648 57.776 56.100 0.047 0.000 0.982 123 R CB 0.506 30.817 30.300 0.017 0.000 0.868 123 R HN -0.462 7.856 8.270 0.080 0.000 0.453 124 G N -3.662 105.171 108.800 0.055 0.000 2.320 124 G HA2 -0.096 3.913 3.960 0.081 0.000 0.274 124 G HA3 -0.096 3.888 3.960 0.039 0.000 0.274 124 G C -1.946 172.967 174.900 0.022 0.000 1.324 124 G CA -0.757 44.374 45.100 0.052 0.000 0.957 124 G HN -0.465 7.732 8.290 0.064 0.131 0.481 125 S N -0.105 115.606 115.700 0.019 0.000 2.356 125 S HA -0.045 4.414 4.470 -0.018 0.000 0.219 125 S C -0.124 174.454 174.600 -0.037 0.000 1.036 125 S CA 2.137 60.334 58.200 -0.006 0.000 0.965 125 S CB 0.011 63.221 63.200 0.016 0.000 0.864 125 S HN 0.179 8.507 8.310 0.031 0.000 0.471 126 G N -0.082 108.706 108.800 -0.020 0.000 2.965 126 G HA2 0.409 4.345 3.960 -0.040 0.000 0.301 126 G HA3 0.409 4.354 3.960 -0.025 0.000 0.301 126 G C -1.945 172.947 174.900 -0.014 0.000 1.878 126 G CA -0.464 44.621 45.100 -0.026 0.000 0.828 126 G HN -0.320 7.967 8.290 -0.005 0.000 0.435 127 P HA 0.115 4.535 4.420 -0.001 0.000 0.239 127 P C 0.316 177.611 177.300 -0.008 0.000 1.184 127 P CA -0.096 63.000 63.100 -0.006 0.000 0.760 127 P CB 0.673 32.370 31.700 -0.005 0.000 0.884 128 S N -0.104 115.588 115.700 -0.013 0.000 2.408 128 S HA -0.338 4.124 4.470 -0.013 0.000 0.241 128 S C 1.417 176.013 174.600 -0.007 0.000 1.080 128 S CA 2.868 61.061 58.200 -0.012 0.000 1.109 128 S CB -0.291 62.900 63.200 -0.014 0.000 0.966 128 S HN 0.113 8.318 8.310 -0.017 0.094 0.449 129 S N -0.226 115.471 115.700 -0.005 0.000 2.359 129 S HA -0.157 4.311 4.470 -0.003 0.000 0.224 129 S C 0.548 175.147 174.600 -0.002 0.000 1.035 129 S CA 2.111 60.309 58.200 -0.003 0.000 1.018 129 S CB 0.593 63.792 63.200 -0.001 0.000 0.876 129 S HN -0.048 8.255 8.310 -0.006 0.004 0.448 130 G N 0.000 108.799 108.800 -0.001 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 130 G CA 0.000 45.100 45.100 0.000 0.000 0.502 130 G HN 0.000 8.206 8.290 -0.001 0.083 0.925