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_D 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 0.000 177.317 177.300 0.029 0.000 1.155 66 P CA 0.000 62.912 63.100 -0.313 0.000 0.800 66 P CB 0.000 31.202 31.700 -0.831 0.000 0.726 67 Q N 0.686 120.543 119.800 0.095 0.000 2.290 67 Q HA 0.390 4.731 4.340 0.001 0.000 0.269 67 Q C -0.348 175.507 176.000 -0.242 0.000 1.016 67 Q CA -0.645 55.159 55.803 0.001 0.000 0.754 67 Q CB 2.222 30.955 28.738 -0.008 0.000 1.247 67 Q HN 0.425 nan 8.270 nan 0.000 0.451 68 R N 2.208 122.223 120.500 -0.809 0.000 2.640 68 R HA 0.135 4.475 4.340 0.001 0.000 0.270 68 R C -0.660 175.262 176.300 -0.630 0.000 1.024 68 R CA 0.499 55.761 56.100 -1.396 0.000 1.085 68 R CB 0.636 29.899 30.300 -1.729 0.000 0.963 68 R HN 0.706 nan 8.270 nan 0.000 0.426 69 S N 2.159 117.556 115.700 -0.505 0.000 2.646 69 S HA 0.013 4.484 4.470 0.001 0.000 0.273 69 S C 1.320 175.748 174.600 -0.288 0.000 1.168 69 S CA -0.501 57.497 58.200 -0.336 0.000 1.013 69 S CB 1.273 64.339 63.200 -0.225 0.000 1.098 69 S HN 0.620 nan 8.310 nan 0.000 0.544 70 V N 0.489 120.273 119.914 -0.218 0.000 2.332 70 V HA -0.126 3.994 4.120 0.001 0.000 0.248 70 V C 1.033 177.055 176.094 -0.120 0.000 1.055 70 V CA 2.053 64.259 62.300 -0.156 0.000 1.038 70 V CB -0.370 31.379 31.823 -0.123 0.000 0.651 70 V HN 0.842 nan 8.190 nan 0.000 0.450 71 E N -0.971 119.168 120.200 -0.101 0.000 2.887 71 E HA 0.475 4.825 4.350 0.001 0.000 0.206 71 E C 0.131 176.716 176.600 -0.026 0.000 0.983 71 E CA 0.425 56.794 56.400 -0.052 0.000 1.141 71 E CB 0.826 30.515 29.700 -0.018 0.000 1.061 71 E HN 0.732 nan 8.360 nan 0.000 0.468 72 G N 0.421 109.163 108.800 -0.096 0.000 2.352 72 G HA2 0.053 4.014 3.960 0.001 0.000 0.283 72 G HA3 0.053 4.014 3.960 0.001 0.000 0.283 72 G C -2.074 172.734 174.900 -0.153 0.000 1.308 72 G CA -1.173 43.916 45.100 -0.017 0.000 0.892 72 G HN 0.061 nan 8.290 nan 0.000 0.504 73 W N 0.087 121.493 121.300 0.177 0.000 2.520 73 W HA 0.768 5.428 4.660 0.001 0.000 0.323 73 W C 0.275 176.927 176.519 0.222 0.000 1.062 73 W CA -0.685 56.801 57.345 0.235 0.000 1.215 73 W CB 1.395 31.050 29.460 0.326 0.000 1.340 73 W HN 0.350 nan 8.180 nan 0.000 0.516 74 I N 4.141 124.974 120.570 0.438 0.000 2.412 74 I HA 0.401 4.571 4.170 0.001 0.000 0.296 74 I C -0.278 176.006 176.117 0.278 0.000 0.987 74 I CA -1.028 60.444 61.300 0.288 0.000 1.180 74 I CB 1.053 39.225 38.000 0.286 0.000 1.340 74 I HN 0.127 nan 8.210 nan 0.000 0.455 75 L N 5.105 126.391 121.223 0.104 0.000 2.325 75 L HA 0.472 4.812 4.340 0.001 0.000 0.278 75 L C -0.934 175.963 176.870 0.045 0.000 1.023 75 L CA -0.660 54.201 54.840 0.035 0.000 0.811 75 L CB 1.949 43.966 42.059 -0.071 0.000 1.249 75 L HN 0.421 nan 8.230 nan 0.000 0.431 76 F N 2.882 122.773 119.950 -0.099 0.000 2.388 76 F HA 0.518 5.046 4.527 0.001 0.000 0.358 76 F C -0.325 175.438 175.800 -0.062 0.000 1.122 76 F CA -0.606 57.333 58.000 -0.102 0.000 1.056 76 F CB 1.191 40.108 39.000 -0.138 0.000 1.155 76 F HN -0.006 nan 8.300 nan 0.000 0.461 77 V N 4.946 124.585 119.914 -0.458 0.000 2.532 77 V HA 0.604 4.725 4.120 0.001 0.000 0.295 77 V C -0.040 175.820 176.094 -0.391 0.000 1.041 77 V CA -0.442 61.682 62.300 -0.294 0.000 0.926 77 V CB 1.732 33.456 31.823 -0.165 0.000 0.992 77 V HN 0.827 nan 8.190 nan 0.000 0.457 78 T N 1.614 116.059 114.554 -0.181 0.000 2.906 78 T HA 0.667 5.018 4.350 0.001 0.000 0.295 78 T C 0.640 175.323 174.700 -0.030 0.000 1.075 78 T CA 0.263 62.298 62.100 -0.108 0.000 1.005 78 T CB 1.620 70.462 68.868 -0.044 0.000 1.136 78 T HN 1.417 nan 8.240 nan 0.000 0.498 79 G N 0.773 109.568 108.800 -0.008 0.000 2.137 79 G HA2 -0.211 3.750 3.960 0.001 0.000 0.237 79 G HA3 -0.211 3.750 3.960 0.001 0.000 0.237 79 G C 0.063 174.973 174.900 0.016 0.000 1.002 79 G CA -0.089 45.014 45.100 0.004 0.000 0.702 79 G HN 0.820 nan 8.290 nan 0.000 0.515 80 V N 1.743 121.665 119.914 0.013 0.000 2.637 80 V HA 0.259 4.379 4.120 0.001 0.000 0.296 80 V C 1.262 177.392 176.094 0.060 0.000 1.046 80 V CA -0.857 61.468 62.300 0.042 0.000 1.066 80 V CB 1.253 33.084 31.823 0.012 0.000 0.968 80 V HN 0.441 nan 8.190 nan 0.000 0.483 81 H N 3.326 122.402 119.070 0.011 0.000 2.886 81 H HA 0.069 4.625 4.556 0.001 0.000 0.329 81 H C 0.996 176.340 175.328 0.027 0.000 1.044 81 H CA -0.001 56.056 56.048 0.015 0.000 1.456 81 H CB 1.018 30.791 29.762 0.019 0.000 1.464 81 H HN 0.770 nan 8.280 nan 0.000 0.573 82 E N 3.196 123.388 120.200 -0.014 0.000 2.273 82 E HA -0.195 4.155 4.350 0.001 0.000 0.198 82 E C 1.371 178.184 176.600 0.354 0.000 1.002 82 E CA 1.435 57.913 56.400 0.130 0.000 0.828 82 E CB 0.154 29.843 29.700 -0.019 0.000 0.747 82 E HN 0.713 nan 8.360 nan 0.000 0.491 83 E N -0.311 120.252 120.200 0.605 0.000 2.474 83 E HA 0.203 4.554 4.350 0.001 0.000 0.194 83 E C 0.140 176.819 176.600 0.131 0.000 1.041 83 E CA 0.013 56.615 56.400 0.337 0.000 0.874 83 E CB 0.359 30.203 29.700 0.241 0.000 0.914 83 E HN 0.225 nan 8.360 nan 0.000 0.498 84 A N 0.574 123.476 122.820 0.138 0.000 2.429 84 A HA 0.239 4.560 4.320 0.001 0.000 0.242 84 A C 0.393 177.996 177.584 0.032 0.000 1.088 84 A CA 0.131 52.198 52.037 0.051 0.000 0.784 84 A CB 0.415 19.459 19.000 0.074 0.000 1.038 84 A HN 0.079 nan 8.150 nan 0.000 0.501 85 T N -0.287 114.278 114.554 0.018 0.000 2.940 85 T HA 0.349 4.699 4.350 0.001 0.000 0.288 85 T C 1.100 175.811 174.700 0.018 0.000 1.045 85 T CA -0.234 61.870 62.100 0.006 0.000 1.018 85 T CB 1.620 70.487 68.868 -0.002 0.000 1.151 85 T HN 0.774 nan 8.240 nan 0.000 0.529 86 E N 0.342 120.547 120.200 0.008 0.000 2.204 86 E HA -0.157 4.194 4.350 0.001 0.000 0.194 86 E C 1.725 178.366 176.600 0.069 0.000 0.989 86 E CA 1.027 57.443 56.400 0.025 0.000 0.824 86 E CB 0.130 29.832 29.700 0.003 0.000 0.756 86 E HN 0.710 nan 8.360 nan 0.000 0.477 87 E N 0.002 120.225 120.200 0.038 0.000 2.268 87 E HA -0.167 4.183 4.350 0.001 0.000 0.195 87 E C 1.266 177.913 176.600 0.078 0.000 0.995 87 E CA 1.040 57.460 56.400 0.033 0.000 0.836 87 E CB 0.231 29.926 29.700 -0.007 0.000 0.763 87 E HN 0.307 nan 8.360 nan 0.000 0.491 88 D N 0.138 120.583 120.400 0.075 0.000 2.106 88 D HA -0.105 4.536 4.640 0.001 0.000 0.203 88 D C 1.941 178.327 176.300 0.144 0.000 0.977 88 D CA 0.732 54.783 54.000 0.085 0.000 0.844 88 D CB -0.068 40.763 40.800 0.052 0.000 1.002 88 D HN 0.173 nan 8.370 nan 0.000 0.461 89 I N 1.464 122.127 120.570 0.154 0.000 2.264 89 I HA -0.249 3.921 4.170 0.001 0.000 0.248 89 I C 2.289 178.598 176.117 0.320 0.000 1.111 89 I CA 1.107 62.547 61.300 0.234 0.000 1.382 89 I CB -0.641 37.431 38.000 0.120 0.000 1.060 89 I HN 0.158 nan 8.210 nan 0.000 0.418 90 H N 1.219 120.377 119.070 0.146 0.000 2.253 90 H HA -0.187 4.369 4.556 0.001 0.000 0.296 90 H C 1.707 177.149 175.328 0.190 0.000 1.074 90 H CA 2.155 58.293 56.048 0.150 0.000 1.263 90 H CB -0.196 29.615 29.762 0.082 0.000 1.363 90 H HN 0.252 nan 8.280 nan 0.000 0.489 91 D N 0.690 121.329 120.400 0.398 0.000 2.158 91 D HA -0.141 4.500 4.640 0.001 0.000 0.197 91 D C 2.297 178.717 176.300 0.200 0.000 0.995 91 D CA 0.792 54.961 54.000 0.281 0.000 0.846 91 D CB -0.050 40.846 40.800 0.160 0.000 0.941 91 D HN 0.251 nan 8.370 nan 0.000 0.456 92 K N -0.325 120.179 120.400 0.174 0.000 2.097 92 K HA -0.080 4.240 4.320 0.001 0.000 0.206 92 K C 2.061 178.647 176.600 -0.023 0.000 1.049 92 K CA 0.731 57.050 56.287 0.053 0.000 0.933 92 K CB -0.362 32.143 32.500 0.007 0.000 0.717 92 K HN 0.273 nan 8.250 nan 0.000 0.442 93 F N 0.114 120.135 119.950 0.119 0.000 2.582 93 F HA 0.127 4.655 4.527 0.001 0.000 0.290 93 F C 2.170 178.136 175.800 0.278 0.000 1.115 93 F CA 0.343 58.449 58.000 0.176 0.000 1.445 93 F CB -0.287 38.747 39.000 0.058 0.000 1.126 93 F HN -0.088 nan 8.300 nan 0.000 0.574 94 A N -0.204 122.781 122.820 0.275 0.000 2.084 94 A HA -0.249 4.071 4.320 0.001 0.000 0.221 94 A C 1.919 179.629 177.584 0.212 0.000 1.161 94 A CA 1.628 53.785 52.037 0.199 0.000 0.653 94 A CB -0.784 18.363 19.000 0.245 0.000 0.802 94 A HN 0.438 nan 8.150 nan 0.000 0.457 95 E N -1.790 118.527 120.200 0.196 0.000 2.438 95 E HA -0.035 4.316 4.350 0.001 0.000 0.192 95 E C -0.271 176.185 176.600 -0.241 0.000 1.110 95 E CA 0.183 56.575 56.400 -0.013 0.000 0.893 95 E CB -0.015 29.632 29.700 -0.088 0.000 0.990 95 E HN 0.791 nan 8.360 nan 0.000 0.490 96 Y N -1.806 118.477 120.300 -0.029 0.000 2.610 96 Y HA 0.360 4.910 4.550 0.001 0.000 0.254 96 Y C 0.612 176.345 175.900 -0.280 0.000 1.110 96 Y CA 0.136 58.137 58.100 -0.165 0.000 1.238 96 Y CB 1.885 40.199 38.460 -0.243 0.000 1.322 96 Y HN 0.103 nan 8.280 nan 0.000 0.547 97 G N 0.119 108.930 108.800 0.018 0.000 2.337 97 G HA2 0.183 4.143 3.960 0.001 0.000 0.298 97 G HA3 0.183 4.143 3.960 0.001 0.000 0.298 97 G C -1.824 173.227 174.900 0.252 0.000 1.335 97 G CA -1.217 43.906 45.100 0.037 0.000 0.875 97 G HN -0.167 nan 8.290 nan 0.000 0.579 98 E N 0.147 120.498 120.200 0.252 0.000 2.217 98 E HA 0.427 4.777 4.350 0.001 0.000 0.279 98 E C 0.457 177.240 176.600 0.305 0.000 1.068 98 E CA -0.305 56.239 56.400 0.240 0.000 0.882 98 E CB 0.290 30.097 29.700 0.178 0.000 1.039 98 E HN 0.386 nan 8.360 nan 0.000 0.418 99 I N 6.600 127.284 120.570 0.190 0.000 2.329 99 I HA 0.011 4.182 4.170 0.001 0.000 0.295 99 I C 1.244 177.372 176.117 0.019 0.000 1.109 99 I CA -0.283 61.017 61.300 0.000 0.000 1.297 99 I CB 0.595 38.480 38.000 -0.191 0.000 1.433 99 I HN 0.411 nan 8.210 nan 0.000 0.509 100 K N 3.499 123.913 120.400 0.022 0.000 2.217 100 K HA 0.048 4.369 4.320 0.001 0.000 0.202 100 K C 0.484 177.099 176.600 0.024 0.000 1.051 100 K CA 0.752 57.066 56.287 0.046 0.000 0.952 100 K CB -0.194 32.346 32.500 0.067 0.000 0.736 100 K HN 0.553 nan 8.250 nan 0.000 0.453 101 N N -0.667 118.020 118.700 -0.021 0.000 3.043 101 N HA 0.361 5.102 4.740 0.001 0.000 0.243 101 N C -1.785 173.709 175.510 -0.026 0.000 1.347 101 N CA -0.495 52.565 53.050 0.015 0.000 0.896 101 N CB 1.572 40.095 38.487 0.059 0.000 1.501 101 N HN -0.164 nan 8.380 nan 0.000 0.504 102 I N 1.495 122.092 120.570 0.045 0.000 2.680 102 I HA 0.201 4.371 4.170 0.001 0.000 0.291 102 I C -1.420 174.759 176.117 0.103 0.000 1.244 102 I CA -0.462 60.845 61.300 0.011 0.000 1.042 102 I CB 2.056 40.025 38.000 -0.051 0.000 1.277 102 I HN 0.462 nan 8.210 nan 0.000 0.423 103 H N 5.719 124.753 119.070 -0.061 0.000 2.762 103 H HA 0.451 5.008 4.556 0.001 0.000 0.310 103 H C -1.015 174.272 175.328 -0.069 0.000 1.004 103 H CA -0.418 55.614 56.048 -0.028 0.000 1.267 103 H CB 1.733 31.516 29.762 0.035 0.000 1.437 103 H HN 0.271 nan 8.280 nan 0.000 0.498 104 L N 4.432 125.622 121.223 -0.055 0.000 2.504 104 L HA 0.356 4.696 4.340 0.001 0.000 0.249 104 L C -0.547 176.227 176.870 -0.160 0.000 1.120 104 L CA -0.579 54.192 54.840 -0.115 0.000 0.997 104 L CB -0.479 41.527 42.059 -0.090 0.000 1.349 104 L HN 0.531 nan 8.230 nan 0.000 0.439 105 N N 2.237 120.798 118.700 -0.232 0.000 2.441 105 N HA 0.148 4.888 4.740 0.001 0.000 0.251 105 N C -0.387 174.982 175.510 -0.236 0.000 1.242 105 N CA -0.006 52.907 53.050 -0.229 0.000 0.898 105 N CB 1.017 39.348 38.487 -0.261 0.000 1.100 105 N HN 0.286 nan 8.380 nan 0.000 0.443 106 L N 0.752 121.899 121.223 -0.126 0.000 2.358 106 L HA 0.246 4.587 4.340 0.001 0.000 0.268 106 L C 0.693 177.543 176.870 -0.034 0.000 1.032 106 L CA -0.462 54.331 54.840 -0.078 0.000 0.805 106 L CB 0.647 42.672 42.059 -0.058 0.000 1.253 106 L HN 0.420 nan 8.230 nan 0.000 0.452 107 D N 1.197 121.603 120.400 0.010 0.000 2.343 107 D HA 0.028 4.669 4.640 0.001 0.000 0.255 107 D C 0.788 177.111 176.300 0.038 0.000 1.187 107 D CA -0.220 53.804 54.000 0.040 0.000 0.875 107 D CB 1.030 41.875 40.800 0.074 0.000 1.136 107 D HN 0.275 nan 8.370 nan 0.000 0.469 108 R N 3.403 123.925 120.500 0.036 0.000 2.241 108 R HA -0.114 4.227 4.340 0.001 0.000 0.224 108 R C 1.803 178.122 176.300 0.032 0.000 1.101 108 R CA 0.646 56.764 56.100 0.030 0.000 0.995 108 R CB -0.189 30.131 30.300 0.033 0.000 0.870 108 R HN 0.544 nan 8.270 nan 0.000 0.463 109 R N -0.002 120.523 120.500 0.043 0.000 2.084 109 R HA -0.041 4.299 4.340 0.001 0.000 0.209 109 R C 2.208 178.546 176.300 0.064 0.000 1.173 109 R CA 1.352 57.479 56.100 0.044 0.000 1.053 109 R CB -0.164 30.160 30.300 0.040 0.000 0.948 109 R HN 0.225 nan 8.270 nan 0.000 0.460 110 T N -2.737 111.875 114.554 0.096 0.000 2.737 110 T HA 0.081 4.431 4.350 0.001 0.000 0.265 110 T C 1.492 176.320 174.700 0.214 0.000 1.038 110 T CA 1.587 63.796 62.100 0.183 0.000 1.144 110 T CB -0.090 68.909 68.868 0.220 0.000 0.866 110 T HN 0.504 nan 8.240 nan 0.000 0.434 111 G N -0.342 108.540 108.800 0.137 0.000 2.211 111 G HA2 -0.113 3.848 3.960 0.001 0.000 0.201 111 G HA3 -0.113 3.848 3.960 0.001 0.000 0.201 111 G C -0.120 174.709 174.900 -0.119 0.000 0.997 111 G CA -0.060 45.024 45.100 -0.027 0.000 0.652 111 G HN 0.627 nan 8.290 nan 0.000 0.500 112 Y N 0.658 120.946 120.300 -0.019 0.000 2.432 112 Y HA 0.683 5.234 4.550 0.001 0.000 0.322 112 Y C 1.487 177.362 175.900 -0.042 0.000 1.246 112 Y CA -1.197 56.891 58.100 -0.020 0.000 1.268 112 Y CB 0.518 38.972 38.460 -0.010 0.000 1.276 112 Y HN 0.087 nan 8.280 nan 0.000 0.499 113 L N 1.999 123.286 121.223 0.108 0.000 2.578 113 L HA -0.075 4.265 4.340 0.001 0.000 0.279 113 L C 1.449 178.305 176.870 -0.022 0.000 1.227 113 L CA 0.019 54.854 54.840 -0.007 0.000 0.900 113 L CB 0.267 42.318 42.059 -0.014 0.000 1.144 113 L HN 0.647 nan 8.230 nan 0.000 0.496 114 K N 2.421 122.755 120.400 -0.110 0.000 2.442 114 K HA -0.054 4.266 4.320 0.001 0.000 0.198 114 K C 1.136 177.721 176.600 -0.025 0.000 1.044 114 K CA 1.227 57.476 56.287 -0.063 0.000 0.948 114 K CB -0.093 32.351 32.500 -0.092 0.000 0.762 114 K HN 0.928 nan 8.250 nan 0.000 0.472 115 G N -1.614 107.135 108.800 -0.084 0.000 2.192 115 G HA2 -0.214 3.746 3.960 0.001 0.000 0.193 115 G HA3 -0.214 3.746 3.960 0.001 0.000 0.193 115 G C -0.263 174.639 174.900 0.004 0.000 0.999 115 G CA 0.094 45.185 45.100 -0.015 0.000 0.659 115 G HN 0.390 nan 8.290 nan 0.000 0.503 116 Y N -0.783 119.459 120.300 -0.097 0.000 2.605 116 Y HA 0.880 5.430 4.550 0.001 0.000 0.343 116 Y C -0.302 175.476 175.900 -0.203 0.000 1.036 116 Y CA -0.905 57.055 58.100 -0.234 0.000 1.065 116 Y CB 1.627 39.881 38.460 -0.344 0.000 1.288 116 Y HN 0.526 nan 8.280 nan 0.000 0.481 117 T N 1.865 116.356 114.554 -0.105 0.000 2.942 117 T HA 0.610 4.960 4.350 0.001 0.000 0.327 117 T C -2.282 172.333 174.700 -0.141 0.000 1.360 117 T CA -0.608 61.426 62.100 -0.109 0.000 1.055 117 T CB 0.942 69.716 68.868 -0.156 0.000 1.261 117 T HN 0.680 nan 8.240 nan 0.000 0.485 118 L N 3.981 125.182 121.223 -0.036 0.000 2.313 118 L HA 0.769 5.109 4.340 0.001 0.000 0.283 118 L C -0.347 176.428 176.870 -0.158 0.000 1.013 118 L CA -0.646 54.163 54.840 -0.052 0.000 0.816 118 L CB 1.857 43.957 42.059 0.068 0.000 1.236 118 L HN 0.456 nan 8.230 nan 0.000 0.419 119 V N 2.219 121.953 119.914 -0.300 0.000 2.628 119 V HA 0.565 4.685 4.120 0.001 0.000 0.306 119 V C -0.399 175.477 176.094 -0.364 0.000 1.045 119 V CA -0.699 61.331 62.300 -0.451 0.000 0.905 119 V CB 2.030 33.338 31.823 -0.858 0.000 0.997 119 V HN 0.806 nan 8.190 nan 0.000 0.436 120 E N 2.635 122.609 120.200 -0.378 0.000 2.234 120 E HA 0.573 4.923 4.350 0.001 0.000 0.266 120 E C -2.011 174.411 176.600 -0.297 0.000 0.877 120 E CA -0.504 55.764 56.400 -0.220 0.000 0.758 120 E CB 1.770 31.444 29.700 -0.044 0.000 1.170 120 E HN 0.579 nan 8.360 nan 0.000 0.415 121 Y N 1.389 121.788 120.300 0.165 0.000 2.587 121 Y HA 0.194 4.745 4.550 0.001 0.000 0.337 121 Y C 1.302 177.353 175.900 0.253 0.000 1.065 121 Y CA -0.769 57.440 58.100 0.182 0.000 1.126 121 Y CB 1.534 40.102 38.460 0.179 0.000 1.279 121 Y HN 0.679 nan 8.280 nan 0.000 0.489 122 E N 0.029 120.475 120.200 0.410 0.000 2.112 122 E HA -0.033 4.318 4.350 0.001 0.000 0.190 122 E C -0.088 176.793 176.600 0.468 0.000 0.979 122 E CA 0.983 57.588 56.400 0.342 0.000 0.814 122 E CB 0.284 30.126 29.700 0.236 0.000 0.762 122 E HN 0.729 nan 8.360 nan 0.000 0.460 123 T N -3.233 111.577 114.554 0.427 0.000 2.940 123 T HA 0.142 4.493 4.350 0.001 0.000 0.288 123 T C 0.498 175.291 174.700 0.154 0.000 1.033 123 T CA -0.796 61.529 62.100 0.376 0.000 1.033 123 T CB 1.086 70.083 68.868 0.215 0.000 1.079 123 T HN 0.164 nan 8.240 nan 0.000 0.496 124 Y N 1.409 121.483 120.300 -0.377 0.000 2.207 124 Y HA -0.095 4.456 4.550 0.001 0.000 0.287 124 Y C 2.627 178.386 175.900 -0.235 0.000 1.156 124 Y CA 1.765 59.379 58.100 -0.809 0.000 1.182 124 Y CB -0.000 37.907 38.460 -0.920 0.000 0.979 124 Y HN 0.745 nan 8.280 nan 0.000 0.521 125 K N 0.446 120.937 120.400 0.151 0.000 2.009 125 K HA -0.246 4.075 4.320 0.001 0.000 0.210 125 K C 1.811 178.419 176.600 0.013 0.000 1.049 125 K CA 2.214 58.571 56.287 0.116 0.000 0.929 125 K CB -0.161 32.378 32.500 0.066 0.000 0.714 125 K HN 0.508 nan 8.250 nan 0.000 0.440 126 E N 0.113 120.287 120.200 -0.042 0.000 2.051 126 E HA -0.202 4.149 4.350 0.001 0.000 0.192 126 E C 2.047 178.427 176.600 -0.366 0.000 0.991 126 E CA 1.157 57.409 56.400 -0.246 0.000 0.799 126 E CB -0.213 29.301 29.700 -0.310 0.000 0.748 126 E HN 0.392 nan 8.360 nan 0.000 0.449 127 A N 1.479 124.240 122.820 -0.099 0.000 1.883 127 A HA -0.310 4.010 4.320 0.001 0.000 0.217 127 A C 2.185 179.587 177.584 -0.303 0.000 1.186 127 A CA 1.913 53.970 52.037 0.034 0.000 0.624 127 A CB -0.639 18.495 19.000 0.222 0.000 0.822 127 A HN 0.255 nan 8.150 nan 0.000 0.444 128 Q N -0.837 118.800 119.800 -0.271 0.000 2.167 128 Q HA -0.062 4.278 4.340 0.001 0.000 0.202 128 Q C 2.183 178.085 176.000 -0.163 0.000 0.970 128 Q CA 1.211 56.861 55.803 -0.256 0.000 0.855 128 Q CB -0.305 28.491 28.738 0.095 0.000 0.911 128 Q HN 0.633 nan 8.270 nan 0.000 0.438 129 A N 0.960 123.724 122.820 -0.094 0.000 1.845 129 A HA -0.141 4.180 4.320 0.001 0.000 0.215 129 A C 2.298 179.802 177.584 -0.133 0.000 1.195 129 A CA 1.768 53.811 52.037 0.009 0.000 0.616 129 A CB -1.144 17.923 19.000 0.111 0.000 0.832 129 A HN 0.528 nan 8.150 nan 0.000 0.443 130 A N -1.043 121.548 122.820 -0.381 0.000 2.024 130 A HA -0.106 4.214 4.320 0.001 0.000 0.220 130 A C 2.207 179.455 177.584 -0.561 0.000 1.164 130 A CA 1.910 53.406 52.037 -0.902 0.000 0.643 130 A CB -0.530 18.325 19.000 -0.242 0.000 0.806 130 A HN 0.659 nan 8.150 nan 0.000 0.451 131 M N -0.338 119.046 119.600 -0.359 0.000 2.074 131 M HA -0.181 4.300 4.480 0.001 0.000 0.259 131 M C 2.015 178.162 176.300 -0.256 0.000 1.079 131 M CA 2.277 57.383 55.300 -0.325 0.000 1.119 131 M CB -0.265 32.044 32.600 -0.484 0.000 1.297 131 M HN 0.507 nan 8.290 nan 0.000 0.416 132 E N -0.263 119.820 120.200 -0.196 0.000 2.085 132 E HA -0.161 4.190 4.350 0.001 0.000 0.194 132 E C 1.882 178.418 176.600 -0.106 0.000 0.994 132 E CA 1.245 57.579 56.400 -0.109 0.000 0.801 132 E CB -0.555 29.117 29.700 -0.046 0.000 0.743 132 E HN 0.763 nan 8.360 nan 0.000 0.453 133 G N 0.597 109.316 108.800 -0.135 0.000 2.432 133 G HA2 -0.184 3.777 3.960 0.001 0.000 0.219 133 G HA3 -0.184 3.777 3.960 0.001 0.000 0.219 133 G C 1.427 176.213 174.900 -0.190 0.000 1.135 133 G CA 0.519 45.589 45.100 -0.051 0.000 0.767 133 G HN 0.117 nan 8.290 nan 0.000 0.550 134 L N -0.585 120.408 121.223 -0.383 0.000 2.781 134 L HA 0.228 4.568 4.340 0.001 0.000 0.245 134 L C 0.923 177.671 176.870 -0.204 0.000 1.118 134 L CA -0.326 54.301 54.840 -0.354 0.000 0.918 134 L CB 0.184 41.830 42.059 -0.689 0.000 1.246 134 L HN 0.149 nan 8.230 nan 0.000 0.526 135 N N 0.715 119.320 118.700 -0.158 0.000 2.454 135 N HA 0.012 4.752 4.740 0.001 0.000 0.260 135 N C 1.210 176.681 175.510 -0.064 0.000 1.218 135 N CA 1.027 54.022 53.050 -0.092 0.000 0.904 135 N CB 0.698 39.134 38.487 -0.085 0.000 1.065 135 N HN 0.297 nan 8.380 nan 0.000 0.462 136 G N 1.633 110.408 108.800 -0.042 0.000 2.328 136 G HA2 -0.286 3.674 3.960 0.001 0.000 0.256 136 G HA3 -0.286 3.674 3.960 0.001 0.000 0.256 136 G C 0.377 175.260 174.900 -0.028 0.000 1.014 136 G CA 0.082 45.165 45.100 -0.027 0.000 0.620 136 G HN 0.588 nan 8.290 nan 0.000 0.530 137 Q N 1.124 120.897 119.800 -0.046 0.000 2.584 137 Q HA 0.326 4.667 4.340 0.001 0.000 0.235 137 Q C 0.290 176.273 176.000 -0.027 0.000 1.079 137 Q CA 0.036 55.813 55.803 -0.043 0.000 0.977 137 Q CB 0.288 28.982 28.738 -0.074 0.000 1.293 137 Q HN 0.543 nan 8.270 nan 0.000 0.553 138 D N 0.352 120.741 120.400 -0.018 0.000 2.253 138 D HA 0.424 5.064 4.640 0.001 0.000 0.249 138 D C -1.092 175.209 176.300 0.002 0.000 1.049 138 D CA -0.483 53.516 54.000 -0.002 0.000 0.929 138 D CB 0.957 41.759 40.800 0.002 0.000 1.176 138 D HN 0.185 nan 8.370 nan 0.000 0.437 139 L N 4.052 125.288 121.223 0.023 0.000 2.620 139 L HA 0.277 4.617 4.340 0.001 0.000 0.261 139 L C -0.237 176.662 176.870 0.049 0.000 0.978 139 L CA -0.194 54.667 54.840 0.034 0.000 0.897 139 L CB 0.602 42.693 42.059 0.053 0.000 1.207 139 L HN 0.628 nan 8.230 nan 0.000 0.425 140 M N 4.656 124.262 119.600 0.011 0.000 2.360 140 M HA -0.242 4.238 4.480 0.001 0.000 0.202 140 M C 1.191 177.524 176.300 0.056 0.000 0.390 140 M CA 1.289 56.569 55.300 -0.034 0.000 0.470 140 M CB -1.912 30.588 32.600 -0.167 0.000 1.637 140 M HN 1.121 nan 8.290 nan 0.000 0.885 141 G N -0.948 107.885 108.800 0.055 0.000 2.420 141 G HA2 -0.251 3.709 3.960 0.001 0.000 0.221 141 G HA3 -0.251 3.709 3.960 0.001 0.000 0.221 141 G C -0.085 174.857 174.900 0.071 0.000 1.117 141 G CA 0.353 45.496 45.100 0.072 0.000 0.657 141 G HN 0.552 nan 8.290 nan 0.000 0.512 142 Q N 2.386 122.244 119.800 0.097 0.000 2.235 142 Q HA 0.499 4.839 4.340 0.001 0.000 0.250 142 Q C -2.526 173.498 176.000 0.040 0.000 0.909 142 Q CA -1.817 54.020 55.803 0.058 0.000 0.910 142 Q CB 2.199 30.967 28.738 0.050 0.000 1.223 142 Q HN 0.353 nan 8.270 nan 0.000 0.432 143 P HA 0.125 nan 4.420 nan 0.000 0.282 143 P C -0.768 176.538 177.300 0.011 0.000 1.262 143 P CA -0.116 62.991 63.100 0.011 0.000 0.773 143 P CB 0.505 32.208 31.700 0.005 0.000 0.879 144 I N 0.027 120.603 120.570 0.010 0.000 2.566 144 I HA 0.558 4.729 4.170 0.001 0.000 0.303 144 I C -0.360 175.759 176.117 0.003 0.000 0.983 144 I CA -0.674 60.635 61.300 0.015 0.000 1.235 144 I CB 1.679 39.705 38.000 0.042 0.000 1.386 144 I HN 0.084 nan 8.210 nan 0.000 0.494 145 S N 4.004 119.705 115.700 0.002 0.000 2.454 145 S HA 0.651 5.122 4.470 0.001 0.000 0.306 145 S C -0.480 174.118 174.600 -0.002 0.000 1.100 145 S CA -0.624 57.574 58.200 -0.002 0.000 1.087 145 S CB 1.778 64.983 63.200 0.008 0.000 1.019 145 S HN 0.485 nan 8.310 nan 0.000 0.480 146 V N 4.079 123.984 119.914 -0.014 0.000 2.443 146 V HA 0.504 4.624 4.120 0.001 0.000 0.293 146 V C -0.697 175.345 176.094 -0.086 0.000 1.021 146 V CA -0.609 61.678 62.300 -0.023 0.000 0.848 146 V CB 1.509 33.339 31.823 0.011 0.000 0.998 146 V HN 0.877 nan 8.190 nan 0.000 0.424 147 D N 2.010 122.373 120.400 -0.060 0.000 2.592 147 D HA 0.346 4.987 4.640 0.001 0.000 0.263 147 D C -0.909 175.343 176.300 -0.079 0.000 1.132 147 D CA -0.570 53.370 54.000 -0.101 0.000 0.996 147 D CB 1.858 42.681 40.800 0.038 0.000 1.442 147 D HN 0.377 nan 8.370 nan 0.000 0.486 148 W N 0.337 121.661 121.300 0.040 0.000 2.158 148 W HA 0.152 4.812 4.660 0.001 0.000 0.339 148 W C 1.608 178.124 176.519 -0.005 0.000 1.294 148 W CA -0.563 56.807 57.345 0.043 0.000 1.231 148 W CB 0.480 29.971 29.460 0.051 0.000 1.143 148 W HN 0.400 nan 8.180 nan 0.000 0.571 149 C N 2.321 121.750 119.300 0.216 0.000 2.518 149 C HA 0.288 4.748 4.460 0.001 0.000 0.283 149 C C 0.359 175.044 174.990 -0.509 0.000 1.351 149 C CA 0.060 58.959 59.018 -0.198 0.000 1.745 149 C CB -0.979 26.600 27.740 -0.268 0.000 2.107 149 C HN 0.424 nan 8.230 nan 0.000 0.502 150 F N 1.049 121.067 119.950 0.113 0.000 2.507 150 F HA 0.568 5.096 4.527 0.001 0.000 0.325 150 F C 0.235 176.056 175.800 0.034 0.000 1.116 150 F CA -0.686 57.332 58.000 0.031 0.000 0.930 150 F CB 1.442 40.437 39.000 -0.008 0.000 1.146 150 F HN 0.133 nan 8.300 nan 0.000 0.447 151 V N 0.713 120.727 119.914 0.167 0.000 3.204 151 V HA 0.693 4.813 4.120 0.001 0.000 0.316 151 V C -0.224 175.908 176.094 0.063 0.000 1.160 151 V CA -1.317 61.032 62.300 0.081 0.000 1.044 151 V CB 1.817 33.669 31.823 0.048 0.000 1.136 151 V HN 0.706 nan 8.190 nan 0.000 0.455 152 R N 0.604 121.122 120.500 0.030 0.000 2.459 152 R HA 0.556 4.896 4.340 0.001 0.000 0.281 152 R C 0.681 176.990 176.300 0.014 0.000 1.050 152 R CA 0.106 56.216 56.100 0.017 0.000 1.055 152 R CB 1.244 31.550 30.300 0.010 0.000 1.045 152 R HN 1.170 nan 8.270 nan 0.000 0.495 153 G N 2.598 111.403 108.800 0.007 0.000 2.771 153 G HA2 0.068 4.028 3.960 0.001 0.000 0.242 153 G HA3 0.068 4.028 3.960 0.001 0.000 0.242 153 G C -1.466 173.437 174.900 0.004 0.000 1.233 153 G CA -0.778 44.324 45.100 0.004 0.000 0.858 153 G HN 0.473 nan 8.290 nan 0.000 0.591 154 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