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 2cly_1_D DATA FIRST_RESID 79 DATA SEQUENCE GEFADKLNEQ KIAQLEEVKQ ASIKQIQDAI DMEKSQQALV QKRHYLFDVQ DATA SEQUENCE RNNIAMALEV TYRERLHRVY REVKNRLDYH ISVQNMMRQK EQEHMINWVE DATA SEQUENCE KRVVQ 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 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 79 G C 0.000 174.877 174.900 -0.039 0.000 0.946 79 G CA 0.000 45.171 45.100 0.118 0.000 0.502 80 E N 2.085 122.248 120.200 -0.061 0.000 2.438 80 E HA -0.019 4.330 4.350 -0.002 0.000 0.192 80 E C 1.883 178.382 176.600 -0.168 0.000 1.110 80 E CA -0.299 56.006 56.400 -0.159 0.000 0.893 80 E CB -0.363 29.291 29.700 -0.076 0.000 0.990 80 E HN 0.757 nan 8.360 nan 0.000 0.490 81 F N 1.787 121.737 119.950 0.000 0.000 2.101 81 F HA -0.337 4.188 4.527 -0.002 0.000 0.298 81 F C 2.059 177.859 175.800 0.000 0.000 1.076 81 F CA 1.322 59.322 58.000 0.000 0.000 1.248 81 F CB -1.034 37.967 39.000 0.000 0.000 0.999 81 F HN 0.082 nan 8.300 nan 0.000 0.488 82 A N 0.718 123.125 122.820 -0.689 0.000 1.825 82 A HA -0.109 4.210 4.320 -0.002 0.000 0.214 82 A C 1.818 179.297 177.584 -0.175 0.000 1.206 82 A CA 1.683 53.496 52.037 -0.373 0.000 0.609 82 A CB -1.442 17.182 19.000 -0.627 0.000 0.851 82 A HN 0.450 nan 8.150 nan 0.000 0.445 83 D N 0.189 120.457 120.400 -0.221 0.000 2.230 83 D HA -0.282 4.357 4.640 -0.002 0.000 0.189 83 D C 2.125 178.389 176.300 -0.060 0.000 1.006 83 D CA 2.543 56.470 54.000 -0.120 0.000 0.853 83 D CB -0.142 40.590 40.800 -0.113 0.000 0.959 83 D HN 0.693 nan 8.370 nan 0.000 0.449 84 K N 0.328 120.704 120.400 -0.039 0.000 2.009 84 K HA -0.169 4.150 4.320 -0.002 0.000 0.210 84 K C 2.315 178.917 176.600 0.002 0.000 1.049 84 K CA 1.090 57.371 56.287 -0.011 0.000 0.929 84 K CB -0.806 31.697 32.500 0.004 0.000 0.714 84 K HN 0.203 nan 8.250 nan 0.000 0.440 85 L N 3.004 124.239 121.223 0.020 0.000 1.994 85 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 85 L C 2.023 178.909 176.870 0.026 0.000 1.071 85 L CA 2.284 57.147 54.840 0.038 0.000 0.745 85 L CB -0.677 41.429 42.059 0.079 0.000 0.892 85 L HN 0.432 nan 8.230 nan 0.000 0.431 86 N N -0.755 117.954 118.700 0.016 0.000 2.244 86 N HA -0.259 4.479 4.740 -0.002 0.000 0.183 86 N C 1.669 177.178 175.510 -0.001 0.000 1.016 86 N CA 1.473 54.529 53.050 0.009 0.000 0.866 86 N CB -0.736 37.754 38.487 0.005 0.000 0.980 86 N HN 0.621 nan 8.380 nan 0.000 0.430 87 E N 0.390 120.583 120.200 -0.011 0.000 2.085 87 E HA -0.320 4.029 4.350 -0.002 0.000 0.194 87 E C 1.987 178.586 176.600 -0.002 0.000 0.994 87 E CA 1.088 57.482 56.400 -0.010 0.000 0.801 87 E CB -0.123 29.568 29.700 -0.015 0.000 0.743 87 E HN 0.563 nan 8.360 nan 0.000 0.453 88 Q N 0.137 119.939 119.800 0.003 0.000 1.993 88 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 88 Q C 2.229 178.234 176.000 0.008 0.000 0.984 88 Q CA 1.625 57.432 55.803 0.007 0.000 0.837 88 Q CB 0.060 28.805 28.738 0.012 0.000 0.902 88 Q HN 0.053 nan 8.270 nan 0.000 0.423 89 K N 0.405 120.812 120.400 0.012 0.000 2.089 89 K HA -0.207 4.111 4.320 -0.002 0.000 0.210 89 K C 2.041 178.646 176.600 0.008 0.000 1.048 89 K CA 1.286 57.581 56.287 0.013 0.000 0.926 89 K CB -0.521 31.990 32.500 0.018 0.000 0.714 89 K HN 0.346 nan 8.250 nan 0.000 0.448 90 I N 0.504 121.077 120.570 0.005 0.000 2.162 90 I HA -0.252 3.917 4.170 -0.002 0.000 0.238 90 I C 2.142 178.260 176.117 0.002 0.000 1.076 90 I CA 1.356 62.657 61.300 0.003 0.000 1.353 90 I CB -0.260 37.740 38.000 0.000 0.000 1.063 90 I HN 0.112 nan 8.210 nan 0.000 0.408 91 A N -0.170 122.651 122.820 0.001 0.000 2.009 91 A HA -0.370 3.949 4.320 -0.002 0.000 0.222 91 A C 2.142 179.728 177.584 0.003 0.000 1.175 91 A CA 2.379 54.417 52.037 0.001 0.000 0.651 91 A CB -0.859 18.142 19.000 0.001 0.000 0.815 91 A HN 0.605 nan 8.150 nan 0.000 0.459 92 Q N -0.867 118.935 119.800 0.004 0.000 1.975 92 Q HA -0.104 4.235 4.340 -0.002 0.000 0.205 92 Q C 1.879 177.882 176.000 0.004 0.000 0.990 92 Q CA 1.859 57.665 55.803 0.005 0.000 0.845 92 Q CB -0.478 28.264 28.738 0.007 0.000 0.913 92 Q HN 0.519 nan 8.270 nan 0.000 0.420 93 L N 0.784 122.010 121.223 0.005 0.000 2.450 93 L HA -0.121 4.218 4.340 -0.002 0.000 0.224 93 L C 2.071 178.942 176.870 0.003 0.000 1.149 93 L CA 1.428 56.271 54.840 0.004 0.000 0.816 93 L CB -0.325 41.737 42.059 0.005 0.000 0.932 93 L HN 0.390 nan 8.230 nan 0.000 0.449 94 E N -0.617 119.584 120.200 0.003 0.000 2.028 94 E HA -0.202 4.147 4.350 -0.002 0.000 0.190 94 E C 1.673 178.274 176.600 0.002 0.000 0.984 94 E CA 1.161 57.562 56.400 0.002 0.000 0.800 94 E CB 0.146 29.846 29.700 0.001 0.000 0.758 94 E HN 0.443 nan 8.360 nan 0.000 0.448 95 E N 0.469 120.671 120.200 0.002 0.000 2.152 95 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 95 E C 2.314 178.916 176.600 0.002 0.000 0.983 95 E CA 0.489 56.890 56.400 0.002 0.000 0.818 95 E CB -0.402 29.299 29.700 0.002 0.000 0.758 95 E HN 0.181 nan 8.360 nan 0.000 0.467 96 V N 2.091 122.007 119.914 0.003 0.000 2.233 96 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 96 V C 2.207 178.303 176.094 0.003 0.000 1.050 96 V CA 1.890 64.192 62.300 0.003 0.000 1.010 96 V CB -0.404 31.421 31.823 0.004 0.000 0.637 96 V HN 0.141 nan 8.190 nan 0.000 0.444 97 K N 0.237 120.639 120.400 0.003 0.000 2.103 97 K HA -0.214 4.105 4.320 -0.002 0.000 0.207 97 K C 2.080 178.681 176.600 0.002 0.000 1.048 97 K CA 1.862 58.151 56.287 0.002 0.000 0.930 97 K CB -0.755 31.746 32.500 0.002 0.000 0.716 97 K HN 0.700 nan 8.250 nan 0.000 0.444 98 Q N 1.169 120.970 119.800 0.002 0.000 1.975 98 Q HA -0.107 4.232 4.340 -0.002 0.000 0.205 98 Q C 1.969 177.970 176.000 0.002 0.000 0.990 98 Q CA 2.576 58.380 55.803 0.002 0.000 0.845 98 Q CB -0.865 27.874 28.738 0.001 0.000 0.913 98 Q HN 0.140 nan 8.270 nan 0.000 0.420 99 A N 0.285 123.106 122.820 0.002 0.000 1.903 99 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 99 A C 2.465 180.050 177.584 0.002 0.000 1.191 99 A CA 2.427 54.465 52.037 0.002 0.000 0.638 99 A CB -1.480 17.521 19.000 0.002 0.000 0.823 99 A HN 0.567 nan 8.150 nan 0.000 0.451 100 S N -0.646 115.055 115.700 0.002 0.000 2.370 100 S HA -0.161 4.308 4.470 -0.002 0.000 0.226 100 S C 1.861 176.462 174.600 0.002 0.000 1.033 100 S CA 1.502 59.703 58.200 0.002 0.000 1.011 100 S CB -0.585 62.616 63.200 0.002 0.000 0.852 100 S HN 0.489 nan 8.310 nan 0.000 0.457 101 I N 1.274 121.846 120.570 0.002 0.000 2.069 101 I HA -0.240 3.928 4.170 -0.002 0.000 0.237 101 I C 2.691 178.809 176.117 0.002 0.000 1.053 101 I CA 1.407 62.708 61.300 0.002 0.000 1.311 101 I CB -0.355 37.647 38.000 0.002 0.000 1.030 101 I HN 0.205 nan 8.210 nan 0.000 0.398 102 K N 0.456 120.857 120.400 0.002 0.000 2.103 102 K HA -0.239 4.080 4.320 -0.002 0.000 0.207 102 K C 2.122 178.723 176.600 0.002 0.000 1.048 102 K CA 1.714 58.002 56.287 0.002 0.000 0.930 102 K CB -0.350 32.151 32.500 0.002 0.000 0.716 102 K HN 0.462 nan 8.250 nan 0.000 0.444 103 Q N 0.357 120.158 119.800 0.002 0.000 1.990 103 Q HA -0.050 4.288 4.340 -0.002 0.000 0.200 103 Q C 2.212 178.213 176.000 0.002 0.000 0.980 103 Q CA 1.231 57.035 55.803 0.002 0.000 0.832 103 Q CB -0.159 28.580 28.738 0.002 0.000 0.897 103 Q HN 0.222 nan 8.270 nan 0.000 0.427 104 I N 0.401 120.972 120.570 0.002 0.000 2.361 104 I HA -0.335 3.834 4.170 -0.002 0.000 0.251 104 I C 2.292 178.410 176.117 0.003 0.000 1.133 104 I CA 1.048 62.350 61.300 0.003 0.000 1.413 104 I CB 0.088 38.089 38.000 0.003 0.000 1.073 104 I HN 0.274 nan 8.210 nan 0.000 0.424 105 Q N 0.434 120.236 119.800 0.002 0.000 2.112 105 Q HA -0.305 4.034 4.340 -0.002 0.000 0.206 105 Q C 1.724 177.725 176.000 0.003 0.000 0.987 105 Q CA 2.317 58.121 55.803 0.002 0.000 0.858 105 Q CB -0.098 28.642 28.738 0.002 0.000 0.905 105 Q HN 0.471 nan 8.270 nan 0.000 0.420 106 D N -1.509 118.893 120.400 0.002 0.000 2.271 106 D HA 0.096 4.735 4.640 -0.002 0.000 0.206 106 D C 1.508 177.810 176.300 0.003 0.000 0.967 106 D CA 0.848 54.849 54.000 0.003 0.000 0.867 106 D CB -0.065 40.737 40.800 0.002 0.000 0.960 106 D HN 0.323 nan 8.370 nan 0.000 0.509 107 A N 0.650 123.472 122.820 0.003 0.000 1.865 107 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 107 A C 2.335 179.921 177.584 0.004 0.000 1.191 107 A CA 1.256 53.295 52.037 0.003 0.000 0.623 107 A CB -0.876 18.126 19.000 0.003 0.000 0.826 107 A HN 0.307 nan 8.150 nan 0.000 0.444 108 I N -0.376 120.196 120.570 0.004 0.000 2.069 108 I HA -0.321 3.847 4.170 -0.002 0.000 0.237 108 I C 2.267 178.386 176.117 0.004 0.000 1.053 108 I CA 1.947 63.249 61.300 0.004 0.000 1.311 108 I CB -0.555 37.448 38.000 0.004 0.000 1.030 108 I HN 0.308 nan 8.210 nan 0.000 0.398 109 D N 0.181 120.583 120.400 0.003 0.000 2.158 109 D HA -0.237 4.402 4.640 -0.002 0.000 0.197 109 D C 2.061 178.363 176.300 0.004 0.000 0.995 109 D CA 1.568 55.570 54.000 0.003 0.000 0.846 109 D CB -0.084 40.718 40.800 0.003 0.000 0.941 109 D HN 0.164 nan 8.370 nan 0.000 0.456 110 M N 0.734 120.337 119.600 0.004 0.000 2.117 110 M HA -0.109 4.370 4.480 -0.002 0.000 0.262 110 M C 1.811 178.114 176.300 0.005 0.000 1.065 110 M CA 1.412 56.714 55.300 0.004 0.000 1.114 110 M CB -0.089 32.513 32.600 0.004 0.000 1.361 110 M HN -0.036 nan 8.290 nan 0.000 0.408 111 E N -1.003 119.200 120.200 0.005 0.000 2.150 111 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 111 E C 1.930 178.534 176.600 0.006 0.000 0.985 111 E CA 0.918 57.321 56.400 0.006 0.000 0.814 111 E CB -0.016 29.688 29.700 0.006 0.000 0.752 111 E HN 0.315 nan 8.360 nan 0.000 0.466 112 K N 0.595 120.998 120.400 0.006 0.000 2.025 112 K HA -0.050 4.269 4.320 -0.002 0.000 0.207 112 K C 2.228 178.831 176.600 0.005 0.000 1.049 112 K CA 1.077 57.367 56.287 0.006 0.000 0.933 112 K CB -0.324 32.180 32.500 0.005 0.000 0.714 112 K HN -0.095 nan 8.250 nan 0.000 0.438 113 S N 1.080 116.783 115.700 0.004 0.000 2.368 113 S HA -0.257 4.212 4.470 -0.002 0.000 0.226 113 S C 1.846 176.449 174.600 0.004 0.000 1.044 113 S CA 1.455 59.657 58.200 0.004 0.000 1.062 113 S CB -0.346 62.857 63.200 0.004 0.000 0.931 113 S HN 0.334 nan 8.310 nan 0.000 0.440 114 Q N 0.897 120.700 119.800 0.005 0.000 1.895 114 Q HA -0.255 4.084 4.340 -0.002 0.000 0.217 114 Q C 2.453 178.456 176.000 0.006 0.000 1.003 114 Q CA 1.743 57.549 55.803 0.006 0.000 0.871 114 Q CB -0.543 28.199 28.738 0.007 0.000 0.941 114 Q HN 0.574 nan 8.270 nan 0.000 0.421 115 Q N -0.146 119.659 119.800 0.008 0.000 2.224 115 Q HA -0.284 4.055 4.340 -0.002 0.000 0.213 115 Q C 1.915 177.920 176.000 0.007 0.000 0.998 115 Q CA 1.857 57.666 55.803 0.010 0.000 0.895 115 Q CB -0.289 28.456 28.738 0.013 0.000 0.926 115 Q HN 0.441 nan 8.270 nan 0.000 0.417 116 A N 0.504 123.326 122.820 0.005 0.000 1.826 116 A HA -0.135 4.184 4.320 -0.002 0.000 0.214 116 A C 1.964 179.540 177.584 -0.014 0.000 1.212 116 A CA 1.050 53.087 52.037 -0.001 0.000 0.605 116 A CB -0.855 18.146 19.000 0.002 0.000 0.861 116 A HN 0.330 nan 8.150 nan 0.000 0.447 117 L N 0.012 121.230 121.223 -0.008 0.000 2.123 117 L HA -0.276 4.062 4.340 -0.002 0.000 0.217 117 L C 2.286 179.148 176.870 -0.013 0.000 1.081 117 L CA 1.432 56.267 54.840 -0.007 0.000 0.772 117 L CB -1.379 40.683 42.059 0.005 0.000 0.890 117 L HN 0.279 nan 8.230 nan 0.000 0.437 118 V N 0.300 120.209 119.914 -0.007 0.000 2.264 118 V HA -0.342 3.777 4.120 -0.002 0.000 0.183 118 V C 2.271 178.350 176.094 -0.024 0.000 0.878 118 V CA 1.915 64.216 62.300 0.001 0.000 1.085 118 V CB -0.959 30.871 31.823 0.012 0.000 0.688 118 V HN 0.563 nan 8.190 nan 0.000 0.479 119 Q N 1.900 121.689 119.800 -0.018 0.000 1.943 119 Q HA -0.341 3.998 4.340 -0.002 0.000 0.213 119 Q C 2.017 177.687 176.000 -0.551 0.000 1.017 119 Q CA 2.848 58.595 55.803 -0.093 0.000 0.874 119 Q CB -1.062 27.693 28.738 0.028 0.000 0.960 119 Q HN 0.748 nan 8.270 nan 0.000 0.417 120 K N 0.247 120.479 120.400 -0.281 0.000 2.081 120 K HA -0.355 3.964 4.320 -0.002 0.000 0.222 120 K C 2.255 178.660 176.600 -0.324 0.000 1.055 120 K CA 1.959 58.128 56.287 -0.196 0.000 0.954 120 K CB -0.568 31.915 32.500 -0.029 0.000 0.732 120 K HN 0.122 nan 8.250 nan 0.000 0.458 121 R N 1.012 121.379 120.500 -0.222 0.000 2.113 121 R HA -0.187 4.152 4.340 -0.002 0.000 0.244 121 R C 2.487 178.757 176.300 -0.050 0.000 1.142 121 R CA 2.361 58.407 56.100 -0.091 0.000 0.953 121 R CB -1.227 29.091 30.300 0.031 0.000 0.860 121 R HN 0.843 nan 8.270 nan 0.000 0.438 122 H N -1.947 117.149 119.070 0.044 0.000 2.353 122 H HA -0.141 4.414 4.556 -0.002 0.000 0.298 122 H C 1.966 177.355 175.328 0.103 0.000 1.103 122 H CA 1.798 57.908 56.048 0.103 0.000 1.293 122 H CB -1.270 28.454 29.762 -0.064 0.000 1.372 122 H HN 0.308 nan 8.280 nan 0.000 0.501 123 Y N 0.348 120.706 120.300 0.097 0.000 2.096 123 Y HA -0.332 4.217 4.550 -0.002 0.000 0.278 123 Y C 2.716 178.629 175.900 0.022 0.000 1.192 123 Y CA 0.924 59.101 58.100 0.129 0.000 1.143 123 Y CB -0.426 38.023 38.460 -0.018 0.000 0.963 123 Y HN 0.321 nan 8.280 nan 0.000 0.505 124 L N -0.201 121.043 121.223 0.035 0.000 2.021 124 L HA -0.278 4.061 4.340 -0.002 0.000 0.215 124 L C 1.891 178.639 176.870 -0.205 0.000 1.074 124 L CA 1.905 56.627 54.840 -0.195 0.000 0.760 124 L CB -1.041 40.740 42.059 -0.463 0.000 0.889 124 L HN 0.180 nan 8.230 nan 0.000 0.433 125 F N -0.168 119.837 119.950 0.091 0.000 2.259 125 F HA -0.124 4.401 4.527 -0.002 0.000 0.298 125 F C 2.299 178.151 175.800 0.086 0.000 1.088 125 F CA 1.018 59.063 58.000 0.074 0.000 1.358 125 F CB -0.559 38.476 39.000 0.059 0.000 1.040 125 F HN 0.172 nan 8.300 nan 0.000 0.505 126 D N 0.324 120.896 120.400 0.285 0.000 2.097 126 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 126 D C 2.559 178.955 176.300 0.161 0.000 0.984 126 D CA 1.230 55.361 54.000 0.217 0.000 0.826 126 D CB -0.724 40.240 40.800 0.274 0.000 0.973 126 D HN 0.096 nan 8.370 nan 0.000 0.460 127 V N 1.241 121.242 119.914 0.145 0.000 2.278 127 V HA -0.308 3.811 4.120 -0.002 0.000 0.251 127 V C 2.615 178.748 176.094 0.065 0.000 1.062 127 V CA 1.976 64.323 62.300 0.079 0.000 1.038 127 V CB -0.497 31.348 31.823 0.036 0.000 0.646 127 V HN 0.141 nan 8.190 nan 0.000 0.447 128 Q N 0.070 119.914 119.800 0.074 0.000 2.046 128 Q HA -0.149 4.190 4.340 -0.002 0.000 0.200 128 Q C 2.285 178.333 176.000 0.080 0.000 0.975 128 Q CA 1.720 57.566 55.803 0.072 0.000 0.836 128 Q CB -0.371 28.418 28.738 0.084 0.000 0.896 128 Q HN 0.513 nan 8.270 nan 0.000 0.428 129 R N -0.107 120.454 120.500 0.101 0.000 2.103 129 R HA -0.139 4.200 4.340 -0.002 0.000 0.242 129 R C 2.199 178.534 176.300 0.058 0.000 1.142 129 R CA 1.774 57.920 56.100 0.077 0.000 0.960 129 R CB -0.394 29.954 30.300 0.080 0.000 0.858 129 R HN 0.500 nan 8.270 nan 0.000 0.439 130 N N 0.048 118.785 118.700 0.062 0.000 2.084 130 N HA -0.137 4.602 4.740 -0.002 0.000 0.190 130 N C 1.421 176.954 175.510 0.039 0.000 1.030 130 N CA 0.938 54.018 53.050 0.049 0.000 0.849 130 N CB -0.128 38.391 38.487 0.053 0.000 1.012 130 N HN 0.196 nan 8.380 nan 0.000 0.423 131 N N 1.720 120.443 118.700 0.039 0.000 2.049 131 N HA -0.172 4.567 4.740 -0.002 0.000 0.198 131 N C 1.762 177.292 175.510 0.033 0.000 1.030 131 N CA 1.012 54.082 53.050 0.033 0.000 0.870 131 N CB -0.555 37.951 38.487 0.031 0.000 1.045 131 N HN 0.258 nan 8.380 nan 0.000 0.434 132 I N 0.865 121.457 120.570 0.036 0.000 2.091 132 I HA -0.279 3.890 4.170 -0.002 0.000 0.239 132 I C 2.318 178.452 176.117 0.027 0.000 1.061 132 I CA 1.451 62.770 61.300 0.032 0.000 1.317 132 I CB -1.485 36.534 38.000 0.032 0.000 1.031 132 I HN 0.083 nan 8.210 nan 0.000 0.401 133 A N 0.624 123.459 122.820 0.026 0.000 1.873 133 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 133 A C 2.411 180.009 177.584 0.024 0.000 1.193 133 A CA 2.297 54.346 52.037 0.020 0.000 0.629 133 A CB -0.757 18.254 19.000 0.019 0.000 0.826 133 A HN 0.357 nan 8.150 nan 0.000 0.447 134 M N -0.357 119.260 119.600 0.028 0.000 2.088 134 M HA -0.230 4.248 4.480 -0.002 0.000 0.256 134 M C 2.369 178.691 176.300 0.037 0.000 1.071 134 M CA 2.133 57.452 55.300 0.032 0.000 1.097 134 M CB -0.417 32.201 32.600 0.029 0.000 1.315 134 M HN 0.461 nan 8.290 nan 0.000 0.406 135 A N -0.475 122.365 122.820 0.034 0.000 1.933 135 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 135 A C 2.086 179.696 177.584 0.044 0.000 1.175 135 A CA 1.573 53.632 52.037 0.037 0.000 0.628 135 A CB -1.044 17.975 19.000 0.032 0.000 0.814 135 A HN 0.540 nan 8.150 nan 0.000 0.444 136 L N -0.989 120.257 121.223 0.039 0.000 2.027 136 L HA -0.150 4.189 4.340 -0.002 0.000 0.206 136 L C 2.722 179.635 176.870 0.071 0.000 1.074 136 L CA 1.284 56.149 54.840 0.042 0.000 0.745 136 L CB -0.582 41.485 42.059 0.014 0.000 0.898 136 L HN 0.287 nan 8.230 nan 0.000 0.433 137 E N 0.141 120.380 120.200 0.065 0.000 2.058 137 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 137 E C 2.360 179.032 176.600 0.120 0.000 0.997 137 E CA 1.161 57.623 56.400 0.103 0.000 0.801 137 E CB -0.380 29.364 29.700 0.073 0.000 0.746 137 E HN 0.237 nan 8.360 nan 0.000 0.450 138 V N 1.136 121.100 119.914 0.082 0.000 2.252 138 V HA -0.323 3.796 4.120 -0.002 0.000 0.249 138 V C 2.430 178.573 176.094 0.081 0.000 1.056 138 V CA 2.388 64.732 62.300 0.074 0.000 1.022 138 V CB -1.018 30.839 31.823 0.056 0.000 0.641 138 V HN 0.311 nan 8.190 nan 0.000 0.445 139 T N -1.090 113.515 114.554 0.086 0.000 2.665 139 T HA -0.280 4.069 4.350 -0.002 0.000 0.268 139 T C 1.746 176.512 174.700 0.109 0.000 1.035 139 T CA 2.294 64.446 62.100 0.087 0.000 1.151 139 T CB -0.442 68.476 68.868 0.083 0.000 0.862 139 T HN 0.540 nan 8.240 nan 0.000 0.438 140 Y N 2.190 122.489 120.300 -0.003 0.000 2.128 140 Y HA -0.174 4.374 4.550 -0.003 0.000 0.284 140 Y C 2.519 178.392 175.900 -0.044 0.000 1.154 140 Y CA 1.324 59.413 58.100 -0.019 0.000 1.149 140 Y CB -0.343 38.104 38.460 -0.021 0.000 0.976 140 Y HN 0.058 nan 8.280 nan 0.000 0.505 141 R N 0.022 120.468 120.500 -0.091 0.000 2.073 141 R HA -0.183 4.156 4.340 -0.002 0.000 0.234 141 R C 2.198 178.375 176.300 -0.206 0.000 1.134 141 R CA 1.868 57.830 56.100 -0.230 0.000 0.952 141 R CB -0.412 29.862 30.300 -0.043 0.000 0.850 141 R HN 0.431 nan 8.270 nan 0.000 0.433 142 E N 0.010 120.204 120.200 -0.010 0.000 2.209 142 E HA -0.191 4.158 4.350 -0.002 0.000 0.196 142 E C 2.056 178.651 176.600 -0.009 0.000 0.993 142 E CA 0.976 57.409 56.400 0.056 0.000 0.819 142 E CB 0.054 29.791 29.700 0.062 0.000 0.745 142 E HN 0.259 nan 8.360 nan 0.000 0.477 143 R N 0.117 120.561 120.500 -0.093 0.000 2.066 143 R HA -0.067 4.272 4.340 -0.002 0.000 0.232 143 R C 2.434 178.654 176.300 -0.134 0.000 1.131 143 R CA 0.918 56.964 56.100 -0.090 0.000 0.955 143 R CB -0.291 29.958 30.300 -0.086 0.000 0.851 143 R HN 0.201 nan 8.270 nan 0.000 0.432 144 L N -0.036 121.007 121.223 -0.300 0.000 2.046 144 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 144 L C 2.504 179.280 176.870 -0.157 0.000 1.077 144 L CA 1.129 55.784 54.840 -0.309 0.000 0.747 144 L CB -0.676 41.077 42.059 -0.511 0.000 0.896 144 L HN 0.299 nan 8.230 nan 0.000 0.432 145 H N -0.082 118.962 119.070 -0.044 0.000 2.319 145 H HA -0.211 4.344 4.556 -0.002 0.000 0.299 145 H C 2.308 177.682 175.328 0.077 0.000 1.092 145 H CA 1.757 57.820 56.048 0.025 0.000 1.302 145 H CB -0.330 29.432 29.762 0.000 0.000 1.373 145 H HN 0.284 nan 8.280 nan 0.000 0.497 146 R N 1.843 122.419 120.500 0.127 0.000 2.193 146 R HA -0.093 4.246 4.340 -0.002 0.000 0.229 146 R C 2.142 178.482 176.300 0.067 0.000 1.110 146 R CA 1.292 57.442 56.100 0.083 0.000 0.988 146 R CB -0.143 30.184 30.300 0.046 0.000 0.871 146 R HN 0.268 nan 8.270 nan 0.000 0.458 147 V N -1.438 118.516 119.914 0.067 0.000 2.273 147 V HA -0.173 3.946 4.120 -0.002 0.000 0.242 147 V C 2.138 178.285 176.094 0.088 0.000 1.035 147 V CA 1.402 63.734 62.300 0.053 0.000 1.013 147 V CB -1.481 30.358 31.823 0.028 0.000 0.652 147 V HN 0.328 nan 8.190 nan 0.000 0.452 148 Y N 1.581 121.889 120.300 0.013 0.000 2.030 148 Y HA -0.243 4.305 4.550 -0.002 0.000 0.274 148 Y C 2.930 178.851 175.900 0.035 0.000 1.153 148 Y CA 2.683 60.803 58.100 0.032 0.000 1.115 148 Y CB -0.556 37.943 38.460 0.066 0.000 0.969 148 Y HN 0.049 nan 8.280 nan 0.000 0.488 149 R N 0.287 120.812 120.500 0.042 0.000 2.143 149 R HA -0.269 4.070 4.340 -0.002 0.000 0.239 149 R C 2.255 178.488 176.300 -0.111 0.000 1.126 149 R CA 2.527 58.583 56.100 -0.073 0.000 0.927 149 R CB -0.512 29.823 30.300 0.057 0.000 0.860 149 R HN 0.597 nan 8.270 nan 0.000 0.433 150 E N -0.452 119.725 120.200 -0.039 0.000 2.110 150 E HA -0.163 4.186 4.350 -0.002 0.000 0.193 150 E C 2.058 178.626 176.600 -0.054 0.000 0.988 150 E CA 1.408 57.785 56.400 -0.039 0.000 0.804 150 E CB 0.016 29.708 29.700 -0.014 0.000 0.745 150 E HN 0.167 nan 8.360 nan 0.000 0.458 151 V N 1.573 121.449 119.914 -0.064 0.000 2.270 151 V HA -0.241 3.878 4.120 -0.002 0.000 0.245 151 V C 2.402 178.448 176.094 -0.081 0.000 1.043 151 V CA 1.814 64.082 62.300 -0.054 0.000 1.014 151 V CB -0.382 31.422 31.823 -0.031 0.000 0.645 151 V HN 0.189 nan 8.190 nan 0.000 0.447 152 K N 0.392 120.682 120.400 -0.183 0.000 2.211 152 K HA -0.213 4.106 4.320 -0.002 0.000 0.203 152 K C 2.054 178.592 176.600 -0.104 0.000 1.050 152 K CA 1.542 57.712 56.287 -0.195 0.000 0.945 152 K CB -0.322 31.924 32.500 -0.423 0.000 0.732 152 K HN 0.553 nan 8.250 nan 0.000 0.451 153 N N 0.677 119.318 118.700 -0.098 0.000 2.069 153 N HA -0.195 4.544 4.740 -0.002 0.000 0.191 153 N C 1.595 177.124 175.510 0.032 0.000 1.031 153 N CA 1.051 54.081 53.050 -0.032 0.000 0.852 153 N CB 0.113 38.577 38.487 -0.039 0.000 1.018 153 N HN 0.215 nan 8.380 nan 0.000 0.423 154 R N 0.419 120.934 120.500 0.026 0.000 2.070 154 R HA -0.092 4.247 4.340 -0.002 0.000 0.233 154 R C 2.308 178.754 176.300 0.244 0.000 1.137 154 R CA 0.569 56.722 56.100 0.088 0.000 0.945 154 R CB -1.117 29.215 30.300 0.054 0.000 0.845 154 R HN 0.230 nan 8.270 nan 0.000 0.430 155 L N 2.064 123.377 121.223 0.149 0.000 1.971 155 L HA -0.217 4.122 4.340 -0.002 0.000 0.215 155 L C 1.921 178.889 176.870 0.164 0.000 1.072 155 L CA 1.864 56.792 54.840 0.147 0.000 0.758 155 L CB -1.027 41.055 42.059 0.038 0.000 0.889 155 L HN 0.140 nan 8.230 nan 0.000 0.433 156 D N -2.076 118.378 120.400 0.090 0.000 2.271 156 D HA -0.263 4.376 4.640 -0.002 0.000 0.207 156 D C 2.008 178.357 176.300 0.082 0.000 0.983 156 D CA 1.124 55.162 54.000 0.063 0.000 0.878 156 D CB -0.138 40.677 40.800 0.025 0.000 0.920 156 D HN 0.462 nan 8.370 nan 0.000 0.479 157 Y N 1.570 121.868 120.300 -0.003 0.000 2.109 157 Y HA -0.258 4.290 4.550 -0.003 0.000 0.285 157 Y C 2.491 178.332 175.900 -0.098 0.000 1.131 157 Y CA 1.815 59.871 58.100 -0.072 0.000 1.121 157 Y CB -0.488 37.897 38.460 -0.125 0.000 0.987 157 Y HN 0.076 nan 8.280 nan 0.000 0.495 158 H N 0.190 119.289 119.070 0.048 0.000 2.325 158 H HA -0.266 4.290 4.556 0.000 0.000 0.293 158 H C 2.405 177.656 175.328 -0.128 0.000 1.106 158 H CA 2.498 58.511 56.048 -0.060 0.000 1.247 158 H CB -0.630 29.162 29.762 0.051 0.000 1.359 158 H HN 0.432 nan 8.280 nan 0.000 0.488 159 I N 0.444 121.035 120.570 0.036 0.000 2.286 159 I HA -0.229 3.940 4.170 -0.002 0.000 0.248 159 I C 2.594 178.662 176.117 -0.080 0.000 1.115 159 I CA 0.837 62.128 61.300 -0.015 0.000 1.392 159 I CB -0.174 37.828 38.000 0.003 0.000 1.065 159 I HN 0.088 nan 8.210 nan 0.000 0.418 160 S N 0.276 115.898 115.700 -0.131 0.000 2.359 160 S HA -0.150 4.319 4.470 -0.002 0.000 0.224 160 S C 2.107 176.585 174.600 -0.204 0.000 1.035 160 S CA 1.376 59.484 58.200 -0.154 0.000 1.018 160 S CB -0.310 62.792 63.200 -0.164 0.000 0.876 160 S HN 0.224 nan 8.310 nan 0.000 0.448 161 V N 2.004 121.713 119.914 -0.342 0.000 2.237 161 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 161 V C 2.479 178.475 176.094 -0.164 0.000 1.046 161 V CA 1.818 63.928 62.300 -0.317 0.000 1.007 161 V CB -0.967 30.576 31.823 -0.467 0.000 0.638 161 V HN 0.484 nan 8.190 nan 0.000 0.445 162 Q N 0.218 119.944 119.800 -0.122 0.000 2.062 162 Q HA -0.267 4.072 4.340 -0.002 0.000 0.209 162 Q C 2.250 178.217 176.000 -0.054 0.000 0.996 162 Q CA 1.970 57.736 55.803 -0.061 0.000 0.859 162 Q CB -0.432 28.289 28.738 -0.029 0.000 0.920 162 Q HN 0.647 nan 8.270 nan 0.000 0.415 163 N N 0.483 119.148 118.700 -0.058 0.000 2.061 163 N HA -0.194 4.544 4.740 -0.002 0.000 0.193 163 N C 1.663 177.148 175.510 -0.042 0.000 1.030 163 N CA 1.294 54.318 53.050 -0.043 0.000 0.856 163 N CB -0.397 38.066 38.487 -0.041 0.000 1.023 163 N HN 0.295 nan 8.380 nan 0.000 0.424 164 M N 0.608 120.173 119.600 -0.059 0.000 2.117 164 M HA -0.101 4.378 4.480 -0.002 0.000 0.262 164 M C 1.785 178.061 176.300 -0.041 0.000 1.065 164 M CA 1.151 56.421 55.300 -0.050 0.000 1.114 164 M CB -0.173 32.386 32.600 -0.068 0.000 1.361 164 M HN 0.074 nan 8.290 nan 0.000 0.408 165 M N -0.003 119.568 119.600 -0.049 0.000 2.082 165 M HA -0.271 4.208 4.480 -0.002 0.000 0.258 165 M C 2.155 178.439 176.300 -0.027 0.000 1.071 165 M CA 1.975 57.251 55.300 -0.040 0.000 1.103 165 M CB -1.374 31.200 32.600 -0.043 0.000 1.307 165 M HN 0.334 nan 8.290 nan 0.000 0.409 166 R N 0.064 120.550 120.500 -0.024 0.000 2.082 166 R HA -0.192 4.147 4.340 -0.002 0.000 0.234 166 R C 2.345 178.643 176.300 -0.003 0.000 1.136 166 R CA 1.833 57.925 56.100 -0.013 0.000 0.935 166 R CB -0.712 29.581 30.300 -0.011 0.000 0.842 166 R HN 0.492 nan 8.270 nan 0.000 0.430 167 Q N 0.920 120.718 119.800 -0.004 0.000 2.047 167 Q HA -0.289 4.050 4.340 -0.002 0.000 0.211 167 Q C 2.178 178.189 176.000 0.019 0.000 1.005 167 Q CA 2.148 57.954 55.803 0.005 0.000 0.866 167 Q CB -0.067 28.670 28.738 -0.001 0.000 0.938 167 Q HN 0.209 nan 8.270 nan 0.000 0.414 168 K N -0.133 120.274 120.400 0.013 0.000 2.097 168 K HA -0.218 4.101 4.320 -0.002 0.000 0.205 168 K C 1.913 178.544 176.600 0.052 0.000 1.050 168 K CA 1.562 57.866 56.287 0.029 0.000 0.938 168 K CB -0.002 32.503 32.500 0.008 0.000 0.718 168 K HN 0.096 nan 8.250 nan 0.000 0.442 169 E N 0.625 120.838 120.200 0.020 0.000 2.077 169 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 169 E C 1.992 178.638 176.600 0.076 0.000 0.989 169 E CA 1.490 57.904 56.400 0.023 0.000 0.800 169 E CB 0.155 29.847 29.700 -0.013 0.000 0.746 169 E HN 0.317 nan 8.360 nan 0.000 0.452 170 Q N -0.018 119.815 119.800 0.054 0.000 1.990 170 Q HA -0.183 4.156 4.340 -0.002 0.000 0.200 170 Q C 2.228 178.274 176.000 0.077 0.000 0.980 170 Q CA 1.575 57.412 55.803 0.056 0.000 0.832 170 Q CB -0.182 28.576 28.738 0.033 0.000 0.897 170 Q HN 0.367 nan 8.270 nan 0.000 0.427 171 E N -0.051 120.192 120.200 0.072 0.000 2.097 171 E HA -0.276 4.072 4.350 -0.002 0.000 0.196 171 E C 1.897 178.552 176.600 0.092 0.000 1.000 171 E CA 1.509 57.949 56.400 0.068 0.000 0.804 171 E CB -0.228 29.507 29.700 0.059 0.000 0.740 171 E HN 0.395 nan 8.360 nan 0.000 0.454 172 H N 0.291 119.384 119.070 0.038 0.000 2.352 172 H HA -0.110 4.445 4.556 -0.001 0.000 0.299 172 H C 2.145 177.533 175.328 0.099 0.000 1.097 172 H CA 2.013 58.096 56.048 0.059 0.000 1.311 172 H CB -0.035 29.748 29.762 0.036 0.000 1.377 172 H HN 0.095 nan 8.280 nan 0.000 0.504 173 M N 0.021 119.733 119.600 0.187 0.000 2.080 173 M HA -0.178 4.301 4.480 -0.002 0.000 0.260 173 M C 1.554 177.941 176.300 0.147 0.000 1.068 173 M CA 1.763 57.160 55.300 0.163 0.000 1.109 173 M CB -0.003 32.665 32.600 0.114 0.000 1.342 173 M HN 0.348 nan 8.290 nan 0.000 0.405 174 I N 0.710 121.332 120.570 0.087 0.000 2.099 174 I HA -0.345 3.824 4.170 -0.002 0.000 0.239 174 I C 2.003 178.141 176.117 0.035 0.000 1.066 174 I CA 1.689 63.024 61.300 0.059 0.000 1.324 174 I CB -2.333 35.686 38.000 0.032 0.000 1.037 174 I HN 0.419 nan 8.210 nan 0.000 0.401 175 N N 0.036 118.731 118.700 -0.007 0.000 2.192 175 N HA -0.251 4.488 4.740 -0.002 0.000 0.188 175 N C 1.737 177.217 175.510 -0.050 0.000 1.013 175 N CA 1.581 54.599 53.050 -0.053 0.000 0.863 175 N CB -0.451 37.981 38.487 -0.092 0.000 0.990 175 N HN 0.564 nan 8.380 nan 0.000 0.430 176 W N 1.595 122.785 121.300 -0.183 0.000 2.418 176 W HA -0.067 4.593 4.660 -0.001 0.000 0.292 176 W C 2.042 178.524 176.519 -0.063 0.000 1.213 176 W CA 0.667 57.934 57.345 -0.129 0.000 1.283 176 W CB -0.182 29.214 29.460 -0.107 0.000 1.119 176 W HN -0.252 nan 8.180 nan 0.000 0.542 177 V N 0.715 120.730 119.914 0.168 0.000 2.244 177 V HA -0.317 3.802 4.120 -0.002 0.000 0.244 177 V C 2.399 178.420 176.094 -0.122 0.000 1.042 177 V CA 2.346 64.661 62.300 0.025 0.000 1.006 177 V CB -1.138 30.751 31.823 0.110 0.000 0.641 177 V HN 0.245 nan 8.190 nan 0.000 0.446 178 E N 0.961 121.116 120.200 -0.074 0.000 2.068 178 E HA -0.351 3.998 4.350 -0.002 0.000 0.207 178 E C 2.143 178.660 176.600 -0.138 0.000 1.032 178 E CA 2.313 58.663 56.400 -0.085 0.000 0.839 178 E CB -0.205 29.459 29.700 -0.060 0.000 0.758 178 E HN 0.581 nan 8.360 nan 0.000 0.457 179 K N -0.552 119.734 120.400 -0.190 0.000 2.442 179 K HA -0.049 4.270 4.320 -0.002 0.000 0.198 179 K C 2.063 178.489 176.600 -0.290 0.000 1.042 179 K CA 0.645 56.801 56.287 -0.218 0.000 0.958 179 K CB 0.130 32.496 32.500 -0.223 0.000 0.766 179 K HN 0.048 nan 8.250 nan 0.000 0.474 180 R N -0.282 119.986 120.500 -0.387 0.000 2.282 180 R HA 0.075 4.414 4.340 -0.002 0.000 0.195 180 R C 1.844 178.000 176.300 -0.241 0.000 0.909 180 R CA 0.486 56.335 56.100 -0.419 0.000 1.039 180 R CB 0.090 29.936 30.300 -0.757 0.000 1.015 180 R HN 0.041 nan 8.270 nan 0.000 0.513 181 V N -0.166 119.643 119.914 -0.175 0.000 2.878 181 V HA 0.005 4.124 4.120 -0.002 0.000 0.250 181 V C 2.221 178.262 176.094 -0.089 0.000 1.075 181 V CA 0.658 62.896 62.300 -0.105 0.000 1.096 181 V CB -0.311 31.471 31.823 -0.070 0.000 0.724 181 V HN -0.085 nan 8.190 nan 0.000 0.467 182 V N 0.146 120.001 119.914 -0.099 0.000 3.241 182 V HA -0.079 4.040 4.120 -0.002 0.000 0.269 182 V C 1.312 177.357 176.094 -0.081 0.000 1.151 182 V CA 1.276 63.528 62.300 -0.080 0.000 1.158 182 V CB -0.187 31.589 31.823 -0.078 0.000 0.764 182 V HN 0.617 nan 8.190 nan 0.000 0.508 183 Q N 0.000 119.740 119.800 -0.100 0.000 2.315 183 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 183 Q CA 0.000 55.746 55.803 -0.095 0.000 1.022 183 Q CB 0.000 28.658 28.738 -0.134 0.000 1.108 183 Q HN 0.000 nan 8.270 nan 0.000 0.481