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 2xb2_1_Z DATA FIRST_RESID 66 DATA SEQUENCE PQRSVEGWIL FVTGVHEEAT EEDIHDKFAE YGEIKNIHLN LDRRTGYLKG DATA SEQUENCE YTLVEYETYK EAQAAMEGLN GQDLMGQPIS VDWCFVRGP 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 66 P HA 0.000 nan 4.420 nan 0.000 0.216 66 P C 0.000 177.320 177.300 0.034 0.000 1.155 66 P CA 0.000 62.920 63.100 -0.299 0.000 0.800 66 P CB 0.000 31.226 31.700 -0.789 0.000 0.726 67 Q N 0.692 120.552 119.800 0.100 0.000 2.290 67 Q HA 0.390 4.730 4.340 -0.000 0.000 0.269 67 Q C -0.343 175.514 176.000 -0.238 0.000 1.016 67 Q CA -0.646 55.159 55.803 0.003 0.000 0.754 67 Q CB 2.212 30.947 28.738 -0.005 0.000 1.247 67 Q HN 0.426 nan 8.270 nan 0.000 0.451 68 R N 2.160 122.184 120.500 -0.793 0.000 2.640 68 R HA 0.128 4.468 4.340 -0.000 0.000 0.270 68 R C -0.667 175.260 176.300 -0.621 0.000 1.024 68 R CA 0.517 55.797 56.100 -1.365 0.000 1.085 68 R CB 0.624 29.914 30.300 -1.683 0.000 0.963 68 R HN 0.702 nan 8.270 nan 0.000 0.426 69 S N 2.144 117.545 115.700 -0.499 0.000 2.671 69 S HA 0.015 4.485 4.470 -0.000 0.000 0.272 69 S C 1.322 175.751 174.600 -0.284 0.000 1.174 69 S CA -0.527 57.474 58.200 -0.332 0.000 1.004 69 S CB 1.351 64.417 63.200 -0.224 0.000 1.077 69 S HN 0.620 nan 8.310 nan 0.000 0.553 70 V N 0.499 120.284 119.914 -0.216 0.000 2.324 70 V HA -0.143 3.976 4.120 -0.000 0.000 0.250 70 V C 1.049 177.072 176.094 -0.119 0.000 1.060 70 V CA 2.086 64.294 62.300 -0.154 0.000 1.042 70 V CB -0.378 31.372 31.823 -0.121 0.000 0.650 70 V HN 0.852 nan 8.190 nan 0.000 0.450 71 E N -1.071 119.068 120.200 -0.101 0.000 2.968 71 E HA 0.469 4.819 4.350 -0.000 0.000 0.202 71 E C 0.144 176.729 176.600 -0.025 0.000 0.979 71 E CA 0.428 56.798 56.400 -0.051 0.000 1.192 71 E CB 0.894 30.583 29.700 -0.018 0.000 1.059 71 E HN 0.726 nan 8.360 nan 0.000 0.470 72 G N 0.434 109.178 108.800 -0.093 0.000 2.356 72 G HA2 0.071 4.030 3.960 -0.000 0.000 0.288 72 G HA3 0.071 4.030 3.960 -0.000 0.000 0.288 72 G C -2.088 172.729 174.900 -0.139 0.000 1.302 72 G CA -1.168 43.925 45.100 -0.012 0.000 0.887 72 G HN 0.054 nan 8.290 nan 0.000 0.521 73 W N 0.076 121.481 121.300 0.175 0.000 2.520 73 W HA 0.767 5.426 4.660 -0.002 0.000 0.323 73 W C 0.255 176.905 176.519 0.218 0.000 1.062 73 W CA -0.689 56.795 57.345 0.232 0.000 1.215 73 W CB 1.394 31.048 29.460 0.323 0.000 1.340 73 W HN 0.347 nan 8.180 nan 0.000 0.516 74 I N 4.153 124.983 120.570 0.432 0.000 2.441 74 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 74 I C -0.278 176.003 176.117 0.272 0.000 0.994 74 I CA -1.011 60.459 61.300 0.284 0.000 1.144 74 I CB 1.019 39.190 38.000 0.285 0.000 1.314 74 I HN 0.128 nan 8.210 nan 0.000 0.445 75 L N 5.132 126.414 121.223 0.098 0.000 2.331 75 L HA 0.477 4.817 4.340 -0.000 0.000 0.275 75 L C -0.926 175.970 176.870 0.044 0.000 1.022 75 L CA -0.662 54.194 54.840 0.027 0.000 0.812 75 L CB 1.924 43.935 42.059 -0.080 0.000 1.257 75 L HN 0.423 nan 8.230 nan 0.000 0.435 76 F N 2.774 122.663 119.950 -0.103 0.000 2.388 76 F HA 0.527 5.055 4.527 0.001 0.000 0.358 76 F C -0.345 175.417 175.800 -0.064 0.000 1.122 76 F CA -0.613 57.325 58.000 -0.103 0.000 1.056 76 F CB 1.210 40.126 39.000 -0.140 0.000 1.155 76 F HN -0.008 nan 8.300 nan 0.000 0.461 77 V N 4.902 124.534 119.914 -0.469 0.000 2.532 77 V HA 0.609 4.729 4.120 -0.000 0.000 0.295 77 V C -0.052 175.804 176.094 -0.397 0.000 1.041 77 V CA -0.444 61.677 62.300 -0.298 0.000 0.926 77 V CB 1.759 33.485 31.823 -0.162 0.000 0.992 77 V HN 0.830 nan 8.190 nan 0.000 0.457 78 T N 1.575 116.019 114.554 -0.183 0.000 2.906 78 T HA 0.667 5.017 4.350 -0.000 0.000 0.295 78 T C 0.615 175.296 174.700 -0.030 0.000 1.075 78 T CA 0.263 62.297 62.100 -0.110 0.000 1.005 78 T CB 1.617 70.457 68.868 -0.046 0.000 1.136 78 T HN 1.424 nan 8.240 nan 0.000 0.498 79 G N 0.803 109.599 108.800 -0.007 0.000 2.137 79 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.237 79 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.237 79 G C 0.043 174.953 174.900 0.016 0.000 1.002 79 G CA -0.114 44.988 45.100 0.004 0.000 0.702 79 G HN 0.815 nan 8.290 nan 0.000 0.515 80 V N 1.747 121.669 119.914 0.013 0.000 2.637 80 V HA 0.268 4.388 4.120 -0.000 0.000 0.296 80 V C 1.254 177.383 176.094 0.058 0.000 1.046 80 V CA -0.879 61.445 62.300 0.041 0.000 1.066 80 V CB 1.285 33.115 31.823 0.012 0.000 0.968 80 V HN 0.444 nan 8.190 nan 0.000 0.483 81 H N 3.315 122.392 119.070 0.010 0.000 2.886 81 H HA 0.069 4.625 4.556 -0.000 0.000 0.329 81 H C 0.981 176.325 175.328 0.026 0.000 1.044 81 H CA -0.001 56.056 56.048 0.015 0.000 1.456 81 H CB 1.028 30.801 29.762 0.019 0.000 1.464 81 H HN 0.769 nan 8.280 nan 0.000 0.573 82 E N 3.174 123.346 120.200 -0.047 0.000 2.273 82 E HA -0.209 4.141 4.350 -0.000 0.000 0.198 82 E C 1.454 178.261 176.600 0.345 0.000 1.002 82 E CA 1.383 57.850 56.400 0.112 0.000 0.828 82 E CB 0.214 29.893 29.700 -0.035 0.000 0.747 82 E HN 0.611 nan 8.360 nan 0.000 0.491 83 E N -0.019 120.541 120.200 0.600 0.000 2.474 83 E HA 0.207 4.557 4.350 -0.000 0.000 0.194 83 E C 0.033 176.719 176.600 0.145 0.000 1.041 83 E CA 0.228 56.838 56.400 0.349 0.000 0.874 83 E CB 0.109 29.967 29.700 0.264 0.000 0.914 83 E HN 0.242 nan 8.360 nan 0.000 0.498 84 A N -0.105 122.803 122.820 0.148 0.000 2.475 84 A HA 0.344 4.664 4.320 -0.000 0.000 0.239 84 A C 0.365 177.971 177.584 0.036 0.000 1.087 84 A CA 0.312 52.383 52.037 0.057 0.000 0.779 84 A CB 0.241 19.288 19.000 0.078 0.000 1.036 84 A HN 0.226 nan 8.150 nan 0.000 0.506 85 T N -0.237 114.330 114.554 0.021 0.000 2.940 85 T HA 0.352 4.702 4.350 -0.000 0.000 0.288 85 T C 1.110 175.822 174.700 0.020 0.000 1.045 85 T CA -0.213 61.892 62.100 0.008 0.000 1.018 85 T CB 1.626 70.494 68.868 -0.000 0.000 1.151 85 T HN 0.774 nan 8.240 nan 0.000 0.529 86 E N 0.372 120.577 120.200 0.009 0.000 2.150 86 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 86 E C 1.735 178.377 176.600 0.070 0.000 0.985 86 E CA 1.068 57.483 56.400 0.026 0.000 0.814 86 E CB 0.121 29.824 29.700 0.005 0.000 0.752 86 E HN 0.713 nan 8.360 nan 0.000 0.466 87 E N -0.008 120.215 120.200 0.038 0.000 2.268 87 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 87 E C 1.275 177.923 176.600 0.079 0.000 0.995 87 E CA 1.110 57.531 56.400 0.035 0.000 0.836 87 E CB 0.220 29.917 29.700 -0.006 0.000 0.763 87 E HN 0.314 nan 8.360 nan 0.000 0.491 88 D N 0.056 120.502 120.400 0.076 0.000 2.146 88 D HA -0.097 4.543 4.640 -0.000 0.000 0.209 88 D C 1.937 178.322 176.300 0.142 0.000 0.973 88 D CA 0.690 54.742 54.000 0.085 0.000 0.860 88 D CB -0.046 40.785 40.800 0.052 0.000 1.015 88 D HN 0.172 nan 8.370 nan 0.000 0.465 89 I N 1.479 122.140 120.570 0.151 0.000 2.264 89 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 89 I C 2.284 178.585 176.117 0.307 0.000 1.111 89 I CA 1.085 62.520 61.300 0.225 0.000 1.382 89 I CB -0.644 37.424 38.000 0.113 0.000 1.060 89 I HN 0.153 nan 8.210 nan 0.000 0.418 90 H N 1.287 120.441 119.070 0.140 0.000 2.253 90 H HA -0.201 4.355 4.556 0.000 0.000 0.296 90 H C 1.728 177.169 175.328 0.188 0.000 1.074 90 H CA 2.362 58.497 56.048 0.145 0.000 1.263 90 H CB -0.291 29.519 29.762 0.080 0.000 1.363 90 H HN 0.273 nan 8.280 nan 0.000 0.489 91 D N 0.540 121.177 120.400 0.396 0.000 2.172 91 D HA -0.146 4.493 4.640 -0.000 0.000 0.196 91 D C 2.314 178.732 176.300 0.196 0.000 0.999 91 D CA 1.064 55.229 54.000 0.275 0.000 0.856 91 D CB -0.012 40.883 40.800 0.158 0.000 0.934 91 D HN 0.213 nan 8.370 nan 0.000 0.453 92 K N -0.578 119.926 120.400 0.174 0.000 2.097 92 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 92 K C 1.885 178.477 176.600 -0.013 0.000 1.050 92 K CA 0.819 57.140 56.287 0.058 0.000 0.938 92 K CB -0.295 32.213 32.500 0.013 0.000 0.718 92 K HN 0.291 nan 8.250 nan 0.000 0.442 93 F N 0.126 120.145 119.950 0.115 0.000 2.582 93 F HA 0.137 4.664 4.527 -0.001 0.000 0.290 93 F C 2.152 178.116 175.800 0.273 0.000 1.115 93 F CA 0.314 58.417 58.000 0.171 0.000 1.445 93 F CB -0.274 38.761 39.000 0.057 0.000 1.126 93 F HN -0.095 nan 8.300 nan 0.000 0.574 94 A N -0.196 122.788 122.820 0.272 0.000 2.084 94 A HA -0.251 4.069 4.320 -0.000 0.000 0.221 94 A C 1.910 179.620 177.584 0.211 0.000 1.161 94 A CA 1.641 53.796 52.037 0.196 0.000 0.653 94 A CB -0.779 18.363 19.000 0.237 0.000 0.802 94 A HN 0.438 nan 8.150 nan 0.000 0.457 95 E N -1.781 118.540 120.200 0.201 0.000 2.416 95 E HA -0.022 4.327 4.350 -0.000 0.000 0.189 95 E C -0.315 176.154 176.600 -0.219 0.000 1.091 95 E CA 0.141 56.540 56.400 -0.002 0.000 0.889 95 E CB -0.013 29.643 29.700 -0.073 0.000 1.015 95 E HN 0.784 nan 8.360 nan 0.000 0.479 96 Y N -1.785 118.499 120.300 -0.028 0.000 2.666 96 Y HA 0.358 4.908 4.550 0.000 0.000 0.260 96 Y C 0.597 176.331 175.900 -0.277 0.000 1.089 96 Y CA 0.142 58.145 58.100 -0.162 0.000 1.246 96 Y CB 1.878 40.196 38.460 -0.236 0.000 1.353 96 Y HN 0.110 nan 8.280 nan 0.000 0.558 97 G N 0.133 108.942 108.800 0.016 0.000 2.356 97 G HA2 0.181 4.141 3.960 -0.000 0.000 0.300 97 G HA3 0.181 4.141 3.960 -0.000 0.000 0.300 97 G C -1.823 173.223 174.900 0.243 0.000 1.331 97 G CA -1.222 43.897 45.100 0.032 0.000 0.905 97 G HN -0.163 nan 8.290 nan 0.000 0.587 98 E N 0.129 120.476 120.200 0.245 0.000 2.217 98 E HA 0.431 4.781 4.350 -0.000 0.000 0.279 98 E C 0.465 177.248 176.600 0.305 0.000 1.068 98 E CA -0.319 56.223 56.400 0.237 0.000 0.882 98 E CB 0.303 30.108 29.700 0.176 0.000 1.039 98 E HN 0.389 nan 8.360 nan 0.000 0.418 99 I N 6.604 127.290 120.570 0.192 0.000 2.329 99 I HA 0.012 4.182 4.170 -0.000 0.000 0.295 99 I C 1.234 177.362 176.117 0.019 0.000 1.109 99 I CA -0.281 61.022 61.300 0.006 0.000 1.297 99 I CB 0.580 38.469 38.000 -0.183 0.000 1.433 99 I HN 0.410 nan 8.210 nan 0.000 0.509 100 K N 3.466 123.879 120.400 0.022 0.000 2.288 100 K HA 0.045 4.365 4.320 -0.000 0.000 0.201 100 K C 0.468 177.082 176.600 0.023 0.000 1.048 100 K CA 0.732 57.045 56.287 0.044 0.000 0.956 100 K CB -0.212 32.327 32.500 0.066 0.000 0.746 100 K HN 0.553 nan 8.250 nan 0.000 0.461 101 N N -0.674 118.011 118.700 -0.024 0.000 3.043 101 N HA 0.360 5.100 4.740 -0.000 0.000 0.243 101 N C -1.795 173.698 175.510 -0.028 0.000 1.347 101 N CA -0.496 52.562 53.050 0.013 0.000 0.896 101 N CB 1.533 40.052 38.487 0.054 0.000 1.501 101 N HN -0.163 nan 8.380 nan 0.000 0.504 102 I N 1.477 122.075 120.570 0.046 0.000 2.680 102 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 102 I C -1.422 174.768 176.117 0.121 0.000 1.244 102 I CA -0.463 60.846 61.300 0.015 0.000 1.042 102 I CB 2.062 40.033 38.000 -0.048 0.000 1.277 102 I HN 0.462 nan 8.210 nan 0.000 0.423 103 H N 5.758 124.792 119.070 -0.060 0.000 2.762 103 H HA 0.451 5.008 4.556 0.000 0.000 0.310 103 H C -1.048 174.238 175.328 -0.070 0.000 1.004 103 H CA -0.433 55.598 56.048 -0.028 0.000 1.267 103 H CB 1.712 31.494 29.762 0.033 0.000 1.437 103 H HN 0.247 nan 8.280 nan 0.000 0.498 104 L N 4.511 125.704 121.223 -0.051 0.000 2.504 104 L HA 0.357 4.697 4.340 -0.000 0.000 0.249 104 L C -0.556 176.218 176.870 -0.160 0.000 1.120 104 L CA -0.629 54.143 54.840 -0.113 0.000 0.997 104 L CB -0.507 41.499 42.059 -0.088 0.000 1.349 104 L HN 0.539 nan 8.230 nan 0.000 0.439 105 N N 2.433 120.992 118.700 -0.235 0.000 2.441 105 N HA 0.156 4.896 4.740 -0.000 0.000 0.251 105 N C -0.358 175.007 175.510 -0.241 0.000 1.242 105 N CA -0.045 52.863 53.050 -0.235 0.000 0.898 105 N CB 1.072 39.393 38.487 -0.276 0.000 1.100 105 N HN 0.300 nan 8.380 nan 0.000 0.443 106 L N 0.725 121.871 121.223 -0.130 0.000 2.332 106 L HA 0.249 4.588 4.340 -0.000 0.000 0.269 106 L C 0.670 177.518 176.870 -0.037 0.000 1.016 106 L CA -0.469 54.323 54.840 -0.080 0.000 0.809 106 L CB 0.664 42.687 42.059 -0.059 0.000 1.280 106 L HN 0.422 nan 8.230 nan 0.000 0.447 107 D N 1.189 121.594 120.400 0.008 0.000 2.343 107 D HA 0.029 4.669 4.640 -0.000 0.000 0.255 107 D C 0.771 177.094 176.300 0.037 0.000 1.187 107 D CA -0.221 53.803 54.000 0.039 0.000 0.875 107 D CB 1.016 41.860 40.800 0.073 0.000 1.136 107 D HN 0.273 nan 8.370 nan 0.000 0.469 108 R N 3.407 123.929 120.500 0.036 0.000 2.241 108 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 108 R C 1.789 178.108 176.300 0.031 0.000 1.101 108 R CA 0.613 56.730 56.100 0.029 0.000 0.995 108 R CB -0.186 30.134 30.300 0.033 0.000 0.870 108 R HN 0.541 nan 8.270 nan 0.000 0.463 109 R N 0.018 120.544 120.500 0.042 0.000 2.084 109 R HA -0.040 4.300 4.340 -0.000 0.000 0.209 109 R C 2.185 178.523 176.300 0.064 0.000 1.173 109 R CA 1.354 57.480 56.100 0.044 0.000 1.053 109 R CB -0.132 30.192 30.300 0.040 0.000 0.948 109 R HN 0.227 nan 8.270 nan 0.000 0.460 110 T N -2.816 111.796 114.554 0.097 0.000 2.770 110 T HA 0.093 4.443 4.350 -0.000 0.000 0.263 110 T C 1.486 176.314 174.700 0.213 0.000 1.039 110 T CA 1.514 63.724 62.100 0.183 0.000 1.142 110 T CB -0.031 68.968 68.868 0.219 0.000 0.868 110 T HN 0.498 nan 8.240 nan 0.000 0.435 111 G N -0.274 108.606 108.800 0.133 0.000 2.201 111 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 111 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 111 G C -0.120 174.707 174.900 -0.122 0.000 0.994 111 G CA -0.044 45.038 45.100 -0.029 0.000 0.644 111 G HN 0.627 nan 8.290 nan 0.000 0.508 112 Y N 0.604 120.892 120.300 -0.020 0.000 2.432 112 Y HA 0.685 5.235 4.550 -0.000 0.000 0.322 112 Y C 1.479 177.352 175.900 -0.044 0.000 1.246 112 Y CA -1.207 56.880 58.100 -0.022 0.000 1.268 112 Y CB 0.518 38.971 38.460 -0.013 0.000 1.276 112 Y HN 0.088 nan 8.280 nan 0.000 0.499 113 L N 1.973 123.260 121.223 0.107 0.000 2.578 113 L HA -0.064 4.276 4.340 -0.000 0.000 0.279 113 L C 1.438 178.293 176.870 -0.023 0.000 1.227 113 L CA -0.000 54.834 54.840 -0.009 0.000 0.900 113 L CB 0.274 42.324 42.059 -0.015 0.000 1.144 113 L HN 0.642 nan 8.230 nan 0.000 0.496 114 K N 2.400 122.733 120.400 -0.112 0.000 2.442 114 K HA -0.052 4.268 4.320 -0.000 0.000 0.198 114 K C 1.142 177.729 176.600 -0.022 0.000 1.044 114 K CA 1.218 57.467 56.287 -0.063 0.000 0.948 114 K CB -0.103 32.341 32.500 -0.093 0.000 0.762 114 K HN 0.927 nan 8.250 nan 0.000 0.472 115 G N -1.579 107.173 108.800 -0.081 0.000 2.192 115 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.193 115 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.193 115 G C -0.253 174.654 174.900 0.012 0.000 0.999 115 G CA 0.111 45.204 45.100 -0.012 0.000 0.659 115 G HN 0.392 nan 8.290 nan 0.000 0.503 116 Y N -0.667 119.574 120.300 -0.097 0.000 2.605 116 Y HA 0.875 5.426 4.550 0.001 0.000 0.343 116 Y C -0.313 175.466 175.900 -0.202 0.000 1.036 116 Y CA -0.904 57.055 58.100 -0.233 0.000 1.065 116 Y CB 1.692 39.952 38.460 -0.333 0.000 1.288 116 Y HN 0.509 nan 8.280 nan 0.000 0.481 117 T N 2.159 116.654 114.554 -0.099 0.000 3.012 117 T HA 0.608 4.958 4.350 -0.000 0.000 0.330 117 T C -2.245 172.371 174.700 -0.141 0.000 1.321 117 T CA -0.601 61.434 62.100 -0.107 0.000 1.067 117 T CB 0.902 69.678 68.868 -0.154 0.000 1.235 117 T HN 0.679 nan 8.240 nan 0.000 0.479 118 L N 4.195 125.396 121.223 -0.037 0.000 2.313 118 L HA 0.753 5.093 4.340 -0.000 0.000 0.283 118 L C -0.320 176.454 176.870 -0.160 0.000 1.013 118 L CA -0.635 54.173 54.840 -0.054 0.000 0.816 118 L CB 1.839 43.937 42.059 0.066 0.000 1.236 118 L HN 0.453 nan 8.230 nan 0.000 0.419 119 V N 2.277 122.010 119.914 -0.302 0.000 2.628 119 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 119 V C -0.360 175.513 176.094 -0.369 0.000 1.045 119 V CA -0.704 61.324 62.300 -0.453 0.000 0.905 119 V CB 2.006 33.316 31.823 -0.855 0.000 0.997 119 V HN 0.806 nan 8.190 nan 0.000 0.436 120 E N 2.618 122.588 120.200 -0.384 0.000 2.234 120 E HA 0.571 4.921 4.350 -0.000 0.000 0.266 120 E C -2.015 174.401 176.600 -0.306 0.000 0.877 120 E CA -0.510 55.755 56.400 -0.225 0.000 0.758 120 E CB 1.777 31.447 29.700 -0.051 0.000 1.170 120 E HN 0.578 nan 8.360 nan 0.000 0.415 121 Y N 1.384 121.780 120.300 0.161 0.000 2.587 121 Y HA 0.194 4.743 4.550 -0.001 0.000 0.337 121 Y C 1.292 177.342 175.900 0.249 0.000 1.065 121 Y CA -0.772 57.435 58.100 0.178 0.000 1.126 121 Y CB 1.555 40.121 38.460 0.175 0.000 1.279 121 Y HN 0.682 nan 8.280 nan 0.000 0.489 122 E N 0.038 120.483 120.200 0.407 0.000 2.112 122 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 122 E C -0.049 176.829 176.600 0.463 0.000 0.979 122 E CA 0.971 57.574 56.400 0.339 0.000 0.814 122 E CB 0.291 30.132 29.700 0.234 0.000 0.762 122 E HN 0.718 nan 8.360 nan 0.000 0.460 123 T N -3.346 111.463 114.554 0.425 0.000 2.932 123 T HA 0.140 4.490 4.350 -0.000 0.000 0.289 123 T C 0.496 175.285 174.700 0.149 0.000 1.039 123 T CA -0.809 61.513 62.100 0.370 0.000 1.024 123 T CB 1.111 70.106 68.868 0.211 0.000 1.090 123 T HN 0.165 nan 8.240 nan 0.000 0.496 124 Y N 1.541 121.608 120.300 -0.388 0.000 2.207 124 Y HA -0.087 4.462 4.550 -0.001 0.000 0.287 124 Y C 2.622 178.382 175.900 -0.233 0.000 1.156 124 Y CA 1.813 59.429 58.100 -0.808 0.000 1.182 124 Y CB -0.002 37.910 38.460 -0.912 0.000 0.979 124 Y HN 0.756 nan 8.280 nan 0.000 0.521 125 K N 0.429 120.923 120.400 0.157 0.000 2.009 125 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 125 K C 1.815 178.426 176.600 0.018 0.000 1.049 125 K CA 2.220 58.579 56.287 0.121 0.000 0.929 125 K CB -0.160 32.381 32.500 0.068 0.000 0.714 125 K HN 0.509 nan 8.250 nan 0.000 0.440 126 E N 0.091 120.268 120.200 -0.040 0.000 2.051 126 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 126 E C 2.047 178.431 176.600 -0.359 0.000 0.991 126 E CA 1.130 57.386 56.400 -0.240 0.000 0.799 126 E CB -0.205 29.308 29.700 -0.312 0.000 0.748 126 E HN 0.391 nan 8.360 nan 0.000 0.449 127 A N 1.488 124.247 122.820 -0.102 0.000 1.883 127 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 127 A C 2.181 179.587 177.584 -0.297 0.000 1.186 127 A CA 1.904 53.958 52.037 0.029 0.000 0.624 127 A CB -0.636 18.494 19.000 0.217 0.000 0.822 127 A HN 0.253 nan 8.150 nan 0.000 0.444 128 Q N -0.852 118.794 119.800 -0.257 0.000 2.167 128 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 128 Q C 2.152 178.064 176.000 -0.146 0.000 0.970 128 Q CA 1.157 56.819 55.803 -0.235 0.000 0.855 128 Q CB -0.292 28.514 28.738 0.114 0.000 0.911 128 Q HN 0.636 nan 8.270 nan 0.000 0.438 129 A N 0.923 123.693 122.820 -0.083 0.000 1.845 129 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 129 A C 2.297 179.819 177.584 -0.104 0.000 1.195 129 A CA 1.675 53.726 52.037 0.024 0.000 0.616 129 A CB -1.128 17.943 19.000 0.119 0.000 0.832 129 A HN 0.520 nan 8.150 nan 0.000 0.443 130 A N -0.963 121.645 122.820 -0.353 0.000 2.024 130 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 130 A C 2.216 179.468 177.584 -0.553 0.000 1.164 130 A CA 1.936 53.435 52.037 -0.895 0.000 0.643 130 A CB -0.541 18.307 19.000 -0.252 0.000 0.806 130 A HN 0.659 nan 8.150 nan 0.000 0.451 131 M N -0.328 119.061 119.600 -0.351 0.000 2.074 131 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 131 M C 2.010 178.160 176.300 -0.251 0.000 1.079 131 M CA 2.310 57.418 55.300 -0.320 0.000 1.119 131 M CB -0.269 32.047 32.600 -0.474 0.000 1.297 131 M HN 0.508 nan 8.290 nan 0.000 0.416 132 E N -0.272 119.815 120.200 -0.187 0.000 2.085 132 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 132 E C 1.884 178.425 176.600 -0.098 0.000 0.994 132 E CA 1.230 57.569 56.400 -0.102 0.000 0.801 132 E CB -0.547 29.131 29.700 -0.038 0.000 0.743 132 E HN 0.764 nan 8.360 nan 0.000 0.453 133 G N 0.579 109.305 108.800 -0.123 0.000 2.432 133 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 133 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 133 G C 1.422 176.215 174.900 -0.178 0.000 1.135 133 G CA 0.522 45.603 45.100 -0.031 0.000 0.767 133 G HN 0.118 nan 8.290 nan 0.000 0.550 134 L N -0.642 120.353 121.223 -0.379 0.000 2.781 134 L HA 0.229 4.569 4.340 -0.000 0.000 0.245 134 L C 0.927 177.672 176.870 -0.208 0.000 1.118 134 L CA -0.329 54.298 54.840 -0.356 0.000 0.918 134 L CB 0.188 41.829 42.059 -0.696 0.000 1.246 134 L HN 0.147 nan 8.230 nan 0.000 0.526 135 N N 0.673 119.277 118.700 -0.160 0.000 2.454 135 N HA 0.025 4.764 4.740 -0.000 0.000 0.260 135 N C 1.219 176.690 175.510 -0.065 0.000 1.218 135 N CA 0.991 53.985 53.050 -0.094 0.000 0.904 135 N CB 0.669 39.106 38.487 -0.085 0.000 1.065 135 N HN 0.287 nan 8.380 nan 0.000 0.462 136 G N 1.409 110.183 108.800 -0.043 0.000 2.284 136 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.261 136 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.261 136 G C 0.374 175.257 174.900 -0.030 0.000 0.997 136 G CA 0.515 45.598 45.100 -0.028 0.000 0.621 136 G HN 0.666 nan 8.290 nan 0.000 0.534 137 Q N 1.410 121.181 119.800 -0.048 0.000 2.524 137 Q HA 0.426 4.766 4.340 -0.000 0.000 0.246 137 Q C 0.252 176.235 176.000 -0.029 0.000 1.063 137 Q CA 0.084 55.860 55.803 -0.046 0.000 0.945 137 Q CB 0.411 29.102 28.738 -0.078 0.000 1.292 137 Q HN 0.403 nan 8.270 nan 0.000 0.518 138 D N 0.833 121.221 120.400 -0.020 0.000 2.283 138 D HA 0.386 5.026 4.640 -0.000 0.000 0.248 138 D C -1.246 175.054 176.300 -0.000 0.000 1.072 138 D CA -0.373 53.625 54.000 -0.004 0.000 0.929 138 D CB 0.797 41.597 40.800 0.001 0.000 1.182 138 D HN 0.347 nan 8.370 nan 0.000 0.433 139 L N 4.126 125.361 121.223 0.021 0.000 2.620 139 L HA 0.264 4.603 4.340 -0.000 0.000 0.261 139 L C -0.208 176.689 176.870 0.045 0.000 0.978 139 L CA -0.207 54.652 54.840 0.031 0.000 0.897 139 L CB 0.629 42.718 42.059 0.051 0.000 1.207 139 L HN 0.621 nan 8.230 nan 0.000 0.425 140 M N 4.692 124.294 119.600 0.004 0.000 2.302 140 M HA -0.249 4.231 4.480 -0.000 0.000 0.200 140 M C 1.208 177.533 176.300 0.042 0.000 0.366 140 M CA 1.315 56.587 55.300 -0.045 0.000 0.440 140 M CB -1.917 30.573 32.600 -0.184 0.000 1.475 140 M HN 1.123 nan 8.290 nan 0.000 0.905 141 G N -0.982 107.847 108.800 0.048 0.000 2.420 141 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.221 141 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.221 141 G C -0.080 174.862 174.900 0.070 0.000 1.117 141 G CA 0.351 45.492 45.100 0.068 0.000 0.657 141 G HN 0.553 nan 8.290 nan 0.000 0.512 142 Q N 2.406 122.264 119.800 0.098 0.000 2.235 142 Q HA 0.496 4.836 4.340 -0.000 0.000 0.250 142 Q C -2.513 173.511 176.000 0.041 0.000 0.909 142 Q CA -1.815 54.024 55.803 0.060 0.000 0.910 142 Q CB 2.166 30.937 28.738 0.055 0.000 1.223 142 Q HN 0.353 nan 8.270 nan 0.000 0.432 143 P HA 0.110 nan 4.420 nan 0.000 0.282 143 P C -0.754 176.553 177.300 0.011 0.000 1.262 143 P CA -0.077 63.029 63.100 0.011 0.000 0.773 143 P CB 0.474 32.177 31.700 0.005 0.000 0.879 144 I N 0.083 120.658 120.570 0.008 0.000 2.566 144 I HA 0.550 4.720 4.170 -0.000 0.000 0.303 144 I C -0.361 175.757 176.117 0.000 0.000 0.983 144 I CA -0.660 60.648 61.300 0.013 0.000 1.235 144 I CB 1.652 39.675 38.000 0.039 0.000 1.386 144 I HN 0.087 nan 8.210 nan 0.000 0.494 145 S N 4.066 119.765 115.700 -0.000 0.000 2.454 145 S HA 0.649 5.119 4.470 -0.000 0.000 0.306 145 S C -0.480 174.116 174.600 -0.006 0.000 1.100 145 S CA -0.626 57.571 58.200 -0.005 0.000 1.087 145 S CB 1.792 64.995 63.200 0.006 0.000 1.019 145 S HN 0.487 nan 8.310 nan 0.000 0.480 146 V N 4.083 123.986 119.914 -0.018 0.000 2.443 146 V HA 0.502 4.622 4.120 -0.000 0.000 0.293 146 V C -0.700 175.339 176.094 -0.092 0.000 1.021 146 V CA -0.599 61.684 62.300 -0.028 0.000 0.848 146 V CB 1.494 33.320 31.823 0.005 0.000 0.998 146 V HN 0.878 nan 8.190 nan 0.000 0.424 147 D N 2.018 122.377 120.400 -0.068 0.000 2.592 147 D HA 0.349 4.989 4.640 -0.000 0.000 0.263 147 D C -0.910 175.333 176.300 -0.096 0.000 1.132 147 D CA -0.565 53.369 54.000 -0.109 0.000 0.996 147 D CB 1.837 42.657 40.800 0.033 0.000 1.442 147 D HN 0.372 nan 8.370 nan 0.000 0.486 148 W N 0.324 121.649 121.300 0.041 0.000 2.158 148 W HA 0.161 4.821 4.660 0.001 0.000 0.339 148 W C 1.607 178.124 176.519 -0.003 0.000 1.294 148 W CA -0.551 56.820 57.345 0.044 0.000 1.231 148 W CB 0.486 29.978 29.460 0.053 0.000 1.143 148 W HN 0.400 nan 8.180 nan 0.000 0.571 149 C N 2.211 121.640 119.300 0.215 0.000 2.518 149 C HA 0.296 4.756 4.460 -0.000 0.000 0.283 149 C C 0.336 175.023 174.990 -0.505 0.000 1.351 149 C CA 0.059 58.962 59.018 -0.191 0.000 1.745 149 C CB -0.996 26.594 27.740 -0.250 0.000 2.107 149 C HN 0.421 nan 8.230 nan 0.000 0.502 150 F N 1.010 121.031 119.950 0.118 0.000 2.507 150 F HA 0.569 5.095 4.527 -0.002 0.000 0.325 150 F C 0.210 176.035 175.800 0.041 0.000 1.116 150 F CA -0.685 57.337 58.000 0.036 0.000 0.930 150 F CB 1.465 40.462 39.000 -0.005 0.000 1.146 150 F HN 0.129 nan 8.300 nan 0.000 0.447 151 V N 0.685 120.703 119.914 0.173 0.000 3.204 151 V HA 0.695 4.815 4.120 -0.000 0.000 0.316 151 V C -0.241 175.892 176.094 0.066 0.000 1.160 151 V CA -1.309 61.044 62.300 0.087 0.000 1.044 151 V CB 1.847 33.702 31.823 0.053 0.000 1.136 151 V HN 0.713 nan 8.190 nan 0.000 0.455 152 R N 0.667 121.186 120.500 0.032 0.000 2.459 152 R HA 0.557 4.897 4.340 -0.000 0.000 0.281 152 R C 0.690 176.999 176.300 0.016 0.000 1.050 152 R CA 0.110 56.222 56.100 0.019 0.000 1.055 152 R CB 1.239 31.545 30.300 0.011 0.000 1.045 152 R HN 1.172 nan 8.270 nan 0.000 0.495 153 G N 2.620 111.425 108.800 0.008 0.000 2.720 153 G HA2 0.067 4.027 3.960 -0.000 0.000 0.237 153 G HA3 0.067 4.027 3.960 -0.000 0.000 0.237 153 G C -1.473 173.430 174.900 0.005 0.000 1.239 153 G CA -0.782 44.321 45.100 0.005 0.000 0.847 153 G HN 0.473 nan 8.290 nan 0.000 0.593 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.102 63.100 0.003 0.000 0.800 154 P CB 0.000 31.701 31.700 0.002 0.000 0.726