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 3lw5_1_G DATA FIRST_RESID 60 DATA SEQUENCE SALVISLSTG LSLFLGRFVF FNFQRENVAK QVPEQNGLTH FEAGDTRAKE DATA SEQUENCE YVSLLKSNDP VGFNIVDVLA WGSIGHVVAY YILATTSNGY DPAFF 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.606 174.600 0.010 0.000 1.055 60 S CA 0.000 58.204 58.200 0.006 0.000 1.107 60 S CB 0.000 63.203 63.200 0.005 0.000 0.593 61 A N 2.723 125.549 122.820 0.009 0.000 2.343 61 A HA 0.681 4.997 4.320 -0.005 0.000 0.305 61 A C 0.255 177.849 177.584 0.018 0.000 1.308 61 A CA -0.463 51.581 52.037 0.012 0.000 0.949 61 A CB -0.485 18.521 19.000 0.010 0.000 1.148 61 A HN 0.640 nan 8.150 nan 0.000 0.545 62 L N 4.544 125.780 121.223 0.022 0.000 2.597 62 L HA -0.048 4.289 4.340 -0.005 0.000 0.261 62 L C 1.813 178.701 176.870 0.030 0.000 1.389 62 L CA -0.262 54.595 54.840 0.028 0.000 1.203 62 L CB -0.646 41.429 42.059 0.026 0.000 1.401 62 L HN 0.839 nan 8.230 nan 0.000 0.443 63 V N 1.200 121.134 119.914 0.032 0.000 2.229 63 V HA -0.213 3.904 4.120 -0.005 0.000 0.243 63 V C 1.840 177.955 176.094 0.035 0.000 1.042 63 V CA 1.415 63.733 62.300 0.030 0.000 1.000 63 V CB -0.369 31.471 31.823 0.029 0.000 0.637 63 V HN 0.577 nan 8.190 nan 0.000 0.446 64 I N 2.202 122.799 120.570 0.045 0.000 3.294 64 I HA -0.106 4.061 4.170 -0.005 0.000 0.287 64 I C 2.398 178.536 176.117 0.035 0.000 1.328 64 I CA 1.307 62.634 61.300 0.045 0.000 1.375 64 I CB -0.611 37.427 38.000 0.064 0.000 1.045 64 I HN 0.670 nan 8.210 nan 0.000 0.522 65 S N 0.217 115.937 115.700 0.033 0.000 2.348 65 S HA -0.192 4.274 4.470 -0.005 0.000 0.221 65 S C 1.905 176.520 174.600 0.024 0.000 1.033 65 S CA 1.587 59.801 58.200 0.024 0.000 1.010 65 S CB -0.683 62.531 63.200 0.024 0.000 0.891 65 S HN 0.539 nan 8.310 nan 0.000 0.442 66 L N 0.750 121.994 121.223 0.034 0.000 2.463 66 L HA 0.220 4.557 4.340 -0.005 0.000 0.219 66 L C 2.775 179.678 176.870 0.056 0.000 1.088 66 L CA 0.712 55.582 54.840 0.049 0.000 0.849 66 L CB -0.112 41.981 42.059 0.057 0.000 1.012 66 L HN 0.504 nan 8.230 nan 0.000 0.468 67 S N -0.760 114.965 115.700 0.043 0.000 2.428 67 S HA -0.164 4.303 4.470 -0.005 0.000 0.230 67 S C 2.122 176.741 174.600 0.032 0.000 1.014 67 S CA 1.620 59.846 58.200 0.043 0.000 0.957 67 S CB -0.264 62.957 63.200 0.035 0.000 0.784 67 S HN 0.625 nan 8.310 nan 0.000 0.499 68 T N -0.379 114.184 114.554 0.016 0.000 2.597 68 T HA -0.083 4.264 4.350 -0.005 0.000 0.267 68 T C 2.014 176.699 174.700 -0.026 0.000 1.053 68 T CA 1.778 63.870 62.100 -0.013 0.000 1.165 68 T CB -1.716 67.140 68.868 -0.020 0.000 0.863 68 T HN 0.419 nan 8.240 nan 0.000 0.427 69 G N 1.456 110.257 108.800 0.002 0.000 2.491 69 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.218 69 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.218 69 G C 1.538 176.507 174.900 0.115 0.000 1.180 69 G CA 1.054 46.167 45.100 0.022 0.000 0.774 69 G HN 0.488 nan 8.290 nan 0.000 0.562 70 L N 0.535 121.876 121.223 0.198 0.000 2.093 70 L HA 0.170 4.507 4.340 -0.005 0.000 0.208 70 L C 2.520 179.550 176.870 0.266 0.000 1.085 70 L CA 1.747 56.791 54.840 0.339 0.000 0.755 70 L CB -0.133 42.052 42.059 0.210 0.000 0.904 70 L HN 0.220 nan 8.230 nan 0.000 0.435 71 S N -1.220 114.545 115.700 0.108 0.000 2.840 71 S HA 0.112 4.579 4.470 -0.005 0.000 0.235 71 S C 1.559 176.136 174.600 -0.037 0.000 0.968 71 S CA -0.144 58.095 58.200 0.065 0.000 1.026 71 S CB -0.585 62.647 63.200 0.054 0.000 0.788 71 S HN 0.346 nan 8.310 nan 0.000 0.487 72 L N -0.036 121.091 121.223 -0.161 0.000 1.932 72 L HA -0.080 4.256 4.340 -0.005 0.000 0.217 72 L C 1.911 178.607 176.870 -0.290 0.000 1.077 72 L CA 1.901 56.480 54.840 -0.435 0.000 0.765 72 L CB -0.807 40.606 42.059 -1.076 0.000 0.888 72 L HN 0.416 nan 8.230 nan 0.000 0.433 73 F N 0.056 120.023 119.950 0.029 0.000 2.234 73 F HA -0.057 4.466 4.527 -0.006 0.000 0.296 73 F C 2.014 177.873 175.800 0.098 0.000 1.089 73 F CA 0.384 58.415 58.000 0.051 0.000 1.343 73 F CB -0.646 38.377 39.000 0.039 0.000 1.040 73 F HN 0.039 nan 8.300 nan 0.000 0.498 74 L N -1.056 120.339 121.223 0.287 0.000 2.610 74 L HA 0.424 4.760 4.340 -0.005 0.000 0.232 74 L C 1.698 178.709 176.870 0.236 0.000 1.149 74 L CA 1.080 56.068 54.840 0.248 0.000 0.872 74 L CB -1.332 40.825 42.059 0.163 0.000 0.992 74 L HN 0.050 nan 8.230 nan 0.000 0.447 75 G N -1.093 107.806 108.800 0.166 0.000 2.608 75 G HA2 -0.051 3.906 3.960 -0.005 0.000 0.210 75 G HA3 -0.051 3.906 3.960 -0.005 0.000 0.210 75 G C 1.567 176.527 174.900 0.100 0.000 1.139 75 G CA -0.268 44.909 45.100 0.129 0.000 0.812 75 G HN 0.149 nan 8.290 nan 0.000 0.529 76 R N -0.248 120.300 120.500 0.080 0.000 2.226 76 R HA -0.077 4.260 4.340 -0.005 0.000 0.246 76 R C 1.928 178.166 176.300 -0.104 0.000 1.161 76 R CA 0.795 56.906 56.100 0.018 0.000 0.997 76 R CB -0.523 29.837 30.300 0.101 0.000 0.870 76 R HN 0.447 nan 8.270 nan 0.000 0.465 77 F N -0.869 119.122 119.950 0.068 0.000 2.187 77 F HA -0.118 4.406 4.527 -0.006 0.000 0.295 77 F C 2.414 178.335 175.800 0.201 0.000 1.091 77 F CA 0.831 58.877 58.000 0.077 0.000 1.308 77 F CB -0.653 38.336 39.000 -0.018 0.000 1.030 77 F HN -0.217 nan 8.300 nan 0.000 0.487 78 V N 0.355 120.396 119.914 0.211 0.000 2.764 78 V HA -0.278 3.838 4.120 -0.005 0.000 0.261 78 V C 1.377 177.614 176.094 0.237 0.000 1.108 78 V CA 1.041 63.468 62.300 0.213 0.000 1.129 78 V CB -1.132 30.822 31.823 0.218 0.000 0.701 78 V HN 0.381 nan 8.190 nan 0.000 0.495 79 F N -0.904 118.995 119.950 -0.084 0.000 1.692 79 F HA -0.356 4.168 4.527 -0.005 0.000 0.191 79 F C 0.653 176.491 175.800 0.062 0.000 0.146 79 F CA 1.901 59.762 58.000 -0.232 0.000 0.579 79 F CB -1.537 37.156 39.000 -0.512 0.000 2.449 79 F HN 0.087 nan 8.300 nan 0.000 0.549 80 F N 2.310 121.495 119.950 -1.276 0.000 2.727 80 F HA 0.110 4.634 4.527 -0.006 0.000 0.302 80 F C 1.884 177.434 175.800 -0.416 0.000 1.097 80 F CA 0.792 58.187 58.000 -1.008 0.000 1.330 80 F CB -1.298 36.793 39.000 -1.515 0.000 1.084 80 F HN 0.443 nan 8.300 nan 0.000 0.578 81 N N 0.545 119.185 118.700 -0.100 0.000 2.094 81 N HA -0.280 4.457 4.740 -0.005 0.000 0.191 81 N C 1.703 177.104 175.510 -0.182 0.000 1.023 81 N CA 1.729 54.694 53.050 -0.142 0.000 0.857 81 N CB -1.342 37.010 38.487 -0.225 0.000 1.013 81 N HN 0.170 nan 8.380 nan 0.000 0.426 82 F N 0.943 120.878 119.950 -0.025 0.000 2.075 82 F HA 0.006 4.529 4.527 -0.006 0.000 0.297 82 F C 0.983 176.705 175.800 -0.129 0.000 1.113 82 F CA 0.920 58.892 58.000 -0.047 0.000 1.218 82 F CB -0.481 38.514 39.000 -0.008 0.000 0.984 82 F HN 0.085 nan 8.300 nan 0.000 0.472 83 Q N 0.642 120.453 119.800 0.018 0.000 2.357 83 Q HA 0.586 4.923 4.340 -0.005 0.000 0.266 83 Q C 0.171 175.834 176.000 -0.562 0.000 1.021 83 Q CA -0.438 55.296 55.803 -0.114 0.000 0.784 83 Q CB 2.155 30.959 28.738 0.110 0.000 1.243 83 Q HN 0.435 nan 8.270 nan 0.000 0.465 84 R N 0.688 120.964 120.500 -0.374 0.000 1.692 84 R HA -0.028 4.309 4.340 -0.005 0.000 0.032 84 R C -0.757 175.407 176.300 -0.228 0.000 0.827 84 R CA 0.053 55.950 56.100 -0.339 0.000 3.485 84 R CB -0.369 29.581 30.300 -0.582 0.000 0.697 84 R HN 0.436 nan 8.270 nan 0.000 0.587 85 E N 1.693 121.732 120.200 -0.269 0.000 2.423 85 E HA 0.354 4.701 4.350 -0.005 0.000 0.280 85 E C -1.772 174.734 176.600 -0.156 0.000 1.030 85 E CA -0.530 55.762 56.400 -0.180 0.000 0.812 85 E CB 1.272 30.867 29.700 -0.174 0.000 1.313 85 E HN 0.412 nan 8.360 nan 0.000 0.456 86 N N 0.522 119.166 118.700 -0.093 0.000 2.453 86 N HA 0.202 4.939 4.740 -0.005 0.000 0.253 86 N C -0.749 174.729 175.510 -0.054 0.000 1.252 86 N CA -0.287 52.725 53.050 -0.064 0.000 0.917 86 N CB 0.680 39.145 38.487 -0.037 0.000 1.117 86 N HN 0.166 nan 8.380 nan 0.000 0.442 87 V N 0.201 120.097 119.914 -0.030 0.000 2.547 87 V HA 0.609 4.725 4.120 -0.005 0.000 0.299 87 V C 0.652 176.763 176.094 0.029 0.000 1.040 87 V CA 0.190 62.477 62.300 -0.021 0.000 0.913 87 V CB 0.605 32.419 31.823 -0.014 0.000 0.992 87 V HN 1.100 nan 8.190 nan 0.000 0.449 88 A N 4.290 127.159 122.820 0.081 0.000 3.028 88 A HA -0.169 4.148 4.320 -0.005 0.000 0.248 88 A C 0.800 178.446 177.584 0.103 0.000 1.316 88 A CA 1.068 53.178 52.037 0.123 0.000 1.003 88 A CB -2.037 17.015 19.000 0.086 0.000 1.148 88 A HN 1.315 nan 8.150 nan 0.000 0.828 89 K N -1.976 118.468 120.400 0.073 0.000 3.419 89 K HA -0.158 4.158 4.320 -0.005 0.000 0.272 89 K C 0.391 177.022 176.600 0.052 0.000 0.973 89 K CA 1.758 58.084 56.287 0.065 0.000 0.749 89 K CB -1.243 31.331 32.500 0.123 0.000 1.403 89 K HN 1.910 nan 8.250 nan 0.000 0.456 90 Q N -3.886 115.932 119.800 0.030 0.000 0.277 90 Q HA -0.151 4.186 4.340 -0.005 0.000 0.245 90 Q C -0.246 175.776 176.000 0.037 0.000 1.093 90 Q CA 0.718 56.538 55.803 0.028 0.000 0.223 90 Q CB -1.101 27.656 28.738 0.031 0.000 5.637 90 Q HN 0.125 nan 8.270 nan 0.000 0.288 91 V N 2.808 122.741 119.914 0.032 0.000 2.715 91 V HA 0.219 4.336 4.120 -0.005 0.000 0.299 91 V C -1.167 174.945 176.094 0.030 0.000 1.054 91 V CA 0.214 62.534 62.300 0.034 0.000 1.077 91 V CB 0.953 32.793 31.823 0.028 0.000 0.972 91 V HN 0.740 nan 8.190 nan 0.000 0.484 92 P HA 0.132 nan 4.420 nan 0.000 0.205 92 P C 1.082 178.403 177.300 0.035 0.000 1.105 92 P CA 0.203 63.322 63.100 0.031 0.000 0.925 92 P CB 0.673 32.392 31.700 0.031 0.000 0.765 93 E N 0.019 120.243 120.200 0.040 0.000 2.158 93 E HA -0.078 4.269 4.350 -0.005 0.000 0.191 93 E C 2.169 178.794 176.600 0.041 0.000 0.982 93 E CA 0.899 57.326 56.400 0.046 0.000 0.823 93 E CB -0.169 29.560 29.700 0.049 0.000 0.766 93 E HN 0.276 nan 8.360 nan 0.000 0.468 94 Q N 0.153 119.973 119.800 0.035 0.000 1.965 94 Q HA -0.018 4.319 4.340 -0.005 0.000 0.200 94 Q C 0.836 176.852 176.000 0.027 0.000 0.981 94 Q CA 0.888 56.708 55.803 0.029 0.000 0.834 94 Q CB 0.154 28.907 28.738 0.025 0.000 0.900 94 Q HN 0.032 nan 8.270 nan 0.000 0.426 95 N N -0.225 118.489 118.700 0.025 0.000 2.399 95 N HA 0.384 5.121 4.740 -0.005 0.000 0.295 95 N C -0.471 175.054 175.510 0.025 0.000 1.048 95 N CA 0.722 53.785 53.050 0.022 0.000 0.886 95 N CB 1.642 40.139 38.487 0.018 0.000 1.185 95 N HN 0.380 nan 8.380 nan 0.000 0.487 96 G N 0.991 109.806 108.800 0.025 0.000 2.796 96 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.571 96 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.571 96 G C -1.376 173.546 174.900 0.036 0.000 1.370 96 G CA -0.688 44.431 45.100 0.031 0.000 0.856 96 G HN 0.515 nan 8.290 nan 0.000 0.538 97 L N -0.076 121.174 121.223 0.045 0.000 2.482 97 L HA 0.644 4.981 4.340 -0.005 0.000 0.263 97 L C 0.813 177.732 176.870 0.082 0.000 0.957 97 L CA -0.187 54.685 54.840 0.053 0.000 0.836 97 L CB 2.136 44.219 42.059 0.040 0.000 1.324 97 L HN 1.964 nan 8.230 nan 0.000 0.406 98 T N 0.033 114.645 114.554 0.096 0.000 0.872 98 T HA -0.278 4.069 4.350 -0.005 0.000 0.740 98 T C 0.117 174.944 174.700 0.213 0.000 0.992 98 T CA 0.352 62.537 62.100 0.141 0.000 3.865 98 T CB -0.477 68.460 68.868 0.115 0.000 2.191 98 T HN 0.615 nan 8.240 nan 0.000 0.395 99 H N 4.392 123.536 119.070 0.123 0.000 3.191 99 H HA 0.091 4.644 4.556 -0.005 0.000 0.261 99 H C 1.266 176.741 175.328 0.245 0.000 1.013 99 H CA 0.974 57.165 56.048 0.238 0.000 1.457 99 H CB -0.279 29.545 29.762 0.104 0.000 1.535 99 H HN 0.874 nan 8.280 nan 0.000 0.518 100 F N 2.044 122.020 119.950 0.042 0.000 2.742 100 F HA -0.456 4.067 4.527 -0.005 0.000 0.470 100 F C 1.306 177.137 175.800 0.051 0.000 0.557 100 F CA 1.706 59.694 58.000 -0.020 0.000 0.930 100 F CB -0.546 38.314 39.000 -0.232 0.000 1.616 100 F HN 0.740 nan 8.300 nan 0.000 0.271 101 E N -0.342 120.091 120.200 0.387 0.000 3.481 101 E HA -0.409 3.938 4.350 -0.005 0.000 0.436 101 E C 1.046 177.689 176.600 0.071 0.000 1.609 101 E CA 3.032 59.537 56.400 0.174 0.000 1.448 101 E CB -1.494 28.286 29.700 0.133 0.000 1.457 101 E HN 1.893 nan 8.360 nan 0.000 0.431 102 A N -2.284 120.535 122.820 -0.003 0.000 3.383 102 A HA -0.234 4.083 4.320 -0.005 0.000 0.264 102 A C 1.365 178.913 177.584 -0.061 0.000 1.154 102 A CA 2.339 54.324 52.037 -0.087 0.000 1.179 102 A CB -2.530 16.326 19.000 -0.241 0.000 1.133 102 A HN 1.023 nan 8.150 nan 0.000 0.933 103 G N -1.275 107.514 108.800 -0.019 0.000 2.575 103 G HA2 0.271 4.228 3.960 -0.005 0.000 0.215 103 G HA3 0.271 4.228 3.960 -0.005 0.000 0.215 103 G C 0.391 175.280 174.900 -0.018 0.000 1.262 103 G CA 1.539 46.630 45.100 -0.014 0.000 0.807 103 G HN 0.769 nan 8.290 nan 0.000 0.567 104 D N -3.506 116.889 120.400 -0.009 0.000 2.655 104 D HA 0.558 5.195 4.640 -0.005 0.000 0.229 104 D C -0.448 175.857 176.300 0.009 0.000 1.229 104 D CA -0.372 53.625 54.000 -0.005 0.000 0.807 104 D CB 2.490 43.281 40.800 -0.016 0.000 1.514 104 D HN 0.171 nan 8.370 nan 0.000 0.444 105 T N -0.885 113.682 114.554 0.022 0.000 2.598 105 T HA 0.502 4.849 4.350 -0.005 0.000 0.254 105 T C -1.006 173.717 174.700 0.038 0.000 0.889 105 T CA -0.685 61.435 62.100 0.034 0.000 1.091 105 T CB 0.640 69.539 68.868 0.051 0.000 1.437 105 T HN 0.446 nan 8.240 nan 0.000 0.542 106 R N 0.690 121.218 120.500 0.046 0.000 2.590 106 R HA 0.630 4.967 4.340 -0.005 0.000 0.274 106 R C -0.752 175.574 176.300 0.042 0.000 1.061 106 R CA -0.424 55.701 56.100 0.042 0.000 1.081 106 R CB 0.147 30.474 30.300 0.045 0.000 0.984 106 R HN 0.589 nan 8.270 nan 0.000 0.448 107 A N 1.178 124.022 122.820 0.039 0.000 2.500 107 A HA 0.590 4.907 4.320 -0.005 0.000 0.291 107 A C -1.187 176.423 177.584 0.043 0.000 1.048 107 A CA -0.728 51.334 52.037 0.042 0.000 0.791 107 A CB 1.531 20.558 19.000 0.045 0.000 1.309 107 A HN 0.942 nan 8.150 nan 0.000 0.397 108 K N 2.235 122.662 120.400 0.045 0.000 2.413 108 K HA 0.740 5.057 4.320 -0.005 0.000 0.257 108 K C -0.569 176.072 176.600 0.069 0.000 0.946 108 K CA -0.080 56.240 56.287 0.055 0.000 0.823 108 K CB 1.020 33.549 32.500 0.048 0.000 1.109 108 K HN 1.090 nan 8.250 nan 0.000 0.427 109 E N 1.731 121.981 120.200 0.083 0.000 2.165 109 E HA 0.271 4.618 4.350 -0.005 0.000 0.266 109 E C -0.253 176.436 176.600 0.148 0.000 0.889 109 E CA -0.916 55.545 56.400 0.101 0.000 0.756 109 E CB 1.260 31.005 29.700 0.074 0.000 1.131 109 E HN 0.495 nan 8.360 nan 0.000 0.411 110 Y N 3.668 123.978 120.300 0.017 0.000 2.242 110 Y HA -0.092 4.455 4.550 -0.005 0.000 0.291 110 Y C 1.365 177.275 175.900 0.016 0.000 1.137 110 Y CA 1.283 59.391 58.100 0.014 0.000 1.181 110 Y CB 0.354 38.821 38.460 0.012 0.000 0.989 110 Y HN 0.513 nan 8.280 nan 0.000 0.527 111 V N -0.243 119.703 119.914 0.053 0.000 2.096 111 V HA 0.355 4.472 4.120 -0.005 0.000 0.259 111 V C 0.171 176.268 176.094 0.004 0.000 1.420 111 V CA 0.511 62.803 62.300 -0.014 0.000 1.336 111 V CB -0.130 31.704 31.823 0.019 0.000 1.394 111 V HN 0.234 nan 8.190 nan 0.000 0.494 112 S N 3.473 119.169 115.700 -0.007 0.000 2.359 112 S HA 0.467 4.934 4.470 -0.005 0.000 0.148 112 S C 0.575 175.162 174.600 -0.022 0.000 1.610 112 S CA -0.489 57.708 58.200 -0.004 0.000 1.274 112 S CB 0.496 63.714 63.200 0.031 0.000 1.380 112 S HN 0.696 nan 8.310 nan 0.000 0.380 113 L N 1.702 122.888 121.223 -0.061 0.000 2.313 113 L HA 0.134 4.471 4.340 -0.005 0.000 0.214 113 L C 1.066 177.909 176.870 -0.044 0.000 1.119 113 L CA 0.613 55.417 54.840 -0.061 0.000 0.809 113 L CB -0.197 41.801 42.059 -0.102 0.000 0.933 113 L HN 0.592 nan 8.230 nan 0.000 0.449 114 L N -2.870 118.329 121.223 -0.040 0.000 2.540 114 L HA 0.340 4.677 4.340 -0.005 0.000 0.215 114 L C 0.963 177.813 176.870 -0.033 0.000 1.204 114 L CA -0.692 54.128 54.840 -0.033 0.000 0.841 114 L CB -0.192 41.852 42.059 -0.026 0.000 1.420 114 L HN -0.075 nan 8.230 nan 0.000 0.519 115 K N -1.447 118.930 120.400 -0.038 0.000 1.882 115 K HA -0.308 4.009 4.320 -0.005 0.000 0.199 115 K C 1.452 178.014 176.600 -0.064 0.000 1.562 115 K CA 1.382 57.629 56.287 -0.066 0.000 0.515 115 K CB -2.019 30.418 32.500 -0.106 0.000 0.682 115 K HN 0.759 nan 8.250 nan 0.000 0.843 116 S N 1.626 117.277 115.700 -0.081 0.000 2.440 116 S HA -0.109 4.358 4.470 -0.005 0.000 0.238 116 S C 1.475 176.048 174.600 -0.044 0.000 1.010 116 S CA 1.545 59.701 58.200 -0.074 0.000 0.972 116 S CB -0.243 62.903 63.200 -0.090 0.000 0.774 116 S HN 0.363 nan 8.310 nan 0.000 0.501 117 N N 1.786 120.466 118.700 -0.033 0.000 2.132 117 N HA -0.143 4.594 4.740 -0.005 0.000 0.191 117 N C 1.108 176.610 175.510 -0.014 0.000 1.015 117 N CA 1.598 54.637 53.050 -0.018 0.000 0.864 117 N CB -0.538 37.941 38.487 -0.014 0.000 1.006 117 N HN 0.498 nan 8.380 nan 0.000 0.430 118 D N 0.174 120.563 120.400 -0.019 0.000 2.137 118 D HA -0.013 4.624 4.640 -0.005 0.000 0.202 118 D C -0.491 175.801 176.300 -0.013 0.000 0.970 118 D CA 0.617 54.609 54.000 -0.015 0.000 0.837 118 D CB -1.395 39.393 40.800 -0.020 0.000 0.981 118 D HN 0.288 nan 8.370 nan 0.000 0.475 119 P HA -0.071 nan 4.420 nan 0.000 0.213 119 P C 1.264 178.568 177.300 0.008 0.000 1.170 119 P CA 0.800 63.887 63.100 -0.021 0.000 0.898 119 P CB 0.086 31.764 31.700 -0.037 0.000 0.787 120 V N -0.304 119.614 119.914 0.006 0.000 3.331 120 V HA 0.178 4.295 4.120 -0.005 0.000 0.332 120 V C 2.126 178.239 176.094 0.031 0.000 1.341 120 V CA 0.877 63.194 62.300 0.028 0.000 1.218 120 V CB -0.670 31.161 31.823 0.014 0.000 1.152 120 V HN 0.153 nan 8.190 nan 0.000 0.445 121 G N -0.449 108.375 108.800 0.040 0.000 2.448 121 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.218 121 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.218 121 G C 1.329 176.251 174.900 0.037 0.000 1.135 121 G CA 0.364 45.475 45.100 0.019 0.000 0.784 121 G HN 0.487 nan 8.290 nan 0.000 0.543 122 F N 1.783 121.694 119.950 -0.064 0.000 2.186 122 F HA -0.040 4.485 4.527 -0.004 0.000 0.299 122 F C 2.404 178.165 175.800 -0.065 0.000 1.090 122 F CA 1.226 59.185 58.000 -0.067 0.000 1.307 122 F CB -0.138 38.826 39.000 -0.060 0.000 1.019 122 F HN 0.161 nan 8.300 nan 0.000 0.489 123 N N 1.285 119.992 118.700 0.013 0.000 2.137 123 N HA -0.257 4.480 4.740 -0.005 0.000 0.190 123 N C 2.253 177.692 175.510 -0.118 0.000 1.017 123 N CA 1.551 54.592 53.050 -0.015 0.000 0.859 123 N CB -0.481 38.019 38.487 0.020 0.000 1.002 123 N HN 0.531 nan 8.380 nan 0.000 0.428 124 I N 0.556 121.024 120.570 -0.170 0.000 2.145 124 I HA -0.307 3.859 4.170 -0.005 0.000 0.244 124 I C 2.094 178.077 176.117 -0.224 0.000 1.075 124 I CA 1.207 62.385 61.300 -0.203 0.000 1.332 124 I CB -0.213 37.640 38.000 -0.245 0.000 1.033 124 I HN -0.046 nan 8.210 nan 0.000 0.410 125 V N 1.638 121.340 119.914 -0.353 0.000 2.407 125 V HA -0.301 3.816 4.120 -0.005 0.000 0.248 125 V C 2.083 177.999 176.094 -0.297 0.000 1.055 125 V CA 2.343 64.390 62.300 -0.422 0.000 1.049 125 V CB -0.823 30.518 31.823 -0.804 0.000 0.662 125 V HN 0.527 nan 8.190 nan 0.000 0.455 126 D N 0.126 120.377 120.400 -0.247 0.000 2.092 126 D HA -0.178 4.459 4.640 -0.005 0.000 0.193 126 D C 2.193 178.476 176.300 -0.028 0.000 0.994 126 D CA 2.000 55.936 54.000 -0.107 0.000 0.828 126 D CB -0.629 40.162 40.800 -0.015 0.000 0.963 126 D HN 0.522 nan 8.370 nan 0.000 0.450 127 V N 0.461 120.362 119.914 -0.022 0.000 2.379 127 V HA -0.135 3.982 4.120 -0.005 0.000 0.245 127 V C 2.403 178.474 176.094 -0.039 0.000 1.044 127 V CA 1.015 63.308 62.300 -0.010 0.000 1.036 127 V CB -0.695 31.127 31.823 -0.001 0.000 0.664 127 V HN 0.155 nan 8.190 nan 0.000 0.453 128 L N 1.125 122.301 121.223 -0.078 0.000 1.989 128 L HA 0.072 4.409 4.340 -0.005 0.000 0.211 128 L C 1.767 178.585 176.870 -0.086 0.000 1.071 128 L CA 1.580 56.368 54.840 -0.087 0.000 0.749 128 L CB -0.632 41.351 42.059 -0.128 0.000 0.890 128 L HN 0.553 nan 8.230 nan 0.000 0.431 129 A N -1.902 120.841 122.820 -0.128 0.000 2.386 129 A HA 0.012 4.329 4.320 -0.005 0.000 0.248 129 A C 0.206 177.805 177.584 0.026 0.000 1.082 129 A CA 0.106 52.066 52.037 -0.128 0.000 0.789 129 A CB -0.252 18.579 19.000 -0.282 0.000 1.025 129 A HN 0.574 nan 8.150 nan 0.000 0.490 130 W N 0.580 121.801 121.300 -0.133 0.000 1.881 130 W HA -0.345 4.312 4.660 -0.006 0.000 0.279 130 W C 1.792 178.215 176.519 -0.159 0.000 1.378 130 W CA 2.294 59.549 57.345 -0.149 0.000 1.722 130 W CB -1.763 27.641 29.460 -0.094 0.000 1.419 130 W HN 0.928 nan 8.180 nan 0.000 0.612 131 G N -2.077 106.781 108.800 0.095 0.000 2.494 131 G HA2 0.005 3.962 3.960 -0.005 0.000 0.216 131 G HA3 0.005 3.962 3.960 -0.005 0.000 0.216 131 G C 1.606 176.477 174.900 -0.048 0.000 1.140 131 G CA 1.269 46.378 45.100 0.015 0.000 0.801 131 G HN 0.329 nan 8.290 nan 0.000 0.536 132 S N 0.060 115.725 115.700 -0.058 0.000 2.325 132 S HA 0.080 4.547 4.470 -0.005 0.000 0.214 132 S C 1.810 176.297 174.600 -0.188 0.000 1.031 132 S CA 0.443 58.594 58.200 -0.082 0.000 0.972 132 S CB -0.115 63.057 63.200 -0.046 0.000 0.908 132 S HN 0.256 nan 8.310 nan 0.000 0.453 133 I N 1.748 122.197 120.570 -0.200 0.000 3.891 133 I HA 0.218 4.385 4.170 -0.005 0.000 0.331 133 I C 1.623 177.494 176.117 -0.411 0.000 1.406 133 I CA -0.177 60.929 61.300 -0.324 0.000 1.139 133 I CB -0.251 37.697 38.000 -0.086 0.000 1.056 133 I HN 0.335 nan 8.210 nan 0.000 0.399 134 G N 0.953 109.525 108.800 -0.380 0.000 2.408 134 G HA2 -0.268 3.688 3.960 -0.005 0.000 0.217 134 G HA3 -0.268 3.688 3.960 -0.005 0.000 0.217 134 G C 0.656 174.927 174.900 -1.047 0.000 1.150 134 G CA 0.958 45.751 45.100 -0.511 0.000 0.776 134 G HN 0.892 nan 8.290 nan 0.000 0.542 135 H N -2.231 116.667 119.070 -0.287 0.000 2.748 135 H HA -0.134 4.418 4.556 -0.006 0.000 0.322 135 H C 0.121 175.360 175.328 -0.148 0.000 1.208 135 H CA 0.040 55.966 56.048 -0.203 0.000 1.151 135 H CB -2.576 27.103 29.762 -0.138 0.000 1.505 135 H HN 0.441 nan 8.280 nan 0.000 0.429 136 V N 1.280 121.136 119.914 -0.096 0.000 2.901 136 V HA 0.154 4.271 4.120 -0.005 0.000 0.307 136 V C 1.770 177.877 176.094 0.023 0.000 1.084 136 V CA 0.544 62.824 62.300 -0.034 0.000 1.184 136 V CB 0.617 32.416 31.823 -0.041 0.000 0.941 136 V HN 1.958 nan 8.190 nan 0.000 0.493 137 V N 3.188 123.184 119.914 0.137 0.000 5.578 137 V HA -0.256 3.861 4.120 -0.005 0.000 0.275 137 V C 1.168 177.274 176.094 0.019 0.000 0.642 137 V CA 1.614 64.010 62.300 0.159 0.000 0.613 137 V CB -2.587 29.250 31.823 0.022 0.000 0.301 137 V HN 1.936 nan 8.190 nan 0.000 0.782 138 A N 2.527 125.426 122.820 0.132 0.000 1.930 138 A HA 0.057 4.374 4.320 -0.005 0.000 0.217 138 A C 1.232 178.886 177.584 0.117 0.000 1.175 138 A CA 1.425 53.508 52.037 0.078 0.000 0.627 138 A CB -0.381 18.659 19.000 0.066 0.000 0.815 138 A HN 2.137 nan 8.150 nan 0.000 0.443 139 Y N -1.738 118.591 120.300 0.047 0.000 2.603 139 Y HA 0.538 5.085 4.550 -0.005 0.000 0.341 139 Y C -0.024 175.946 175.900 0.116 0.000 1.272 139 Y CA -1.002 57.130 58.100 0.053 0.000 1.891 139 Y CB -0.928 37.550 38.460 0.030 0.000 1.910 139 Y HN 0.296 nan 8.280 nan 0.000 0.432 140 Y N 2.801 122.936 120.300 -0.274 0.000 3.072 140 Y HA 0.711 5.259 4.550 -0.003 0.000 0.314 140 Y C -0.224 175.595 175.900 -0.134 0.000 1.446 140 Y CA -1.290 56.610 58.100 -0.332 0.000 1.055 140 Y CB 1.106 39.357 38.460 -0.348 0.000 1.365 140 Y HN 0.304 nan 8.280 nan 0.000 0.657 141 I N 0.935 121.279 120.570 -0.378 0.000 8.403 141 I HA -0.182 3.985 4.170 -0.005 0.000 0.183 141 I C -1.724 174.122 176.117 -0.452 0.000 1.856 141 I CA 0.003 61.173 61.300 -0.217 0.000 2.037 141 I CB -0.474 37.525 38.000 -0.003 0.000 3.825 141 I HN 0.533 nan 8.210 nan 0.000 0.169 142 L N 5.959 127.016 121.223 -0.276 0.000 4.246 142 L HA 0.426 4.763 4.340 -0.005 0.000 0.247 142 L C 0.163 176.954 176.870 -0.132 0.000 1.111 142 L CA 1.376 56.035 54.840 -0.302 0.000 1.319 142 L CB -0.210 41.476 42.059 -0.623 0.000 1.574 142 L HN 1.943 nan 8.230 nan 0.000 0.687 143 A N 0.448 123.236 122.820 -0.054 0.000 2.429 143 A HA -0.076 4.241 4.320 -0.005 0.000 0.290 143 A C 0.521 178.130 177.584 0.043 0.000 1.439 143 A CA 1.394 53.430 52.037 -0.002 0.000 0.731 143 A CB -1.836 17.162 19.000 -0.002 0.000 1.138 143 A HN 1.079 nan 8.150 nan 0.000 0.384 144 T N 0.683 115.276 114.554 0.064 0.000 3.410 144 T HA 0.451 4.798 4.350 -0.005 0.000 0.328 144 T C 1.162 175.903 174.700 0.069 0.000 1.567 144 T CA 0.774 62.928 62.100 0.090 0.000 1.626 144 T CB 0.354 69.317 68.868 0.158 0.000 0.939 144 T HN 1.088 nan 8.240 nan 0.000 0.656 145 T N 1.642 116.224 114.554 0.045 0.000 2.809 145 T HA 0.044 4.391 4.350 -0.005 0.000 0.260 145 T C 1.114 175.835 174.700 0.035 0.000 1.039 145 T CA 1.054 63.174 62.100 0.034 0.000 1.141 145 T CB -0.077 68.805 68.868 0.023 0.000 0.869 145 T HN 0.589 nan 8.240 nan 0.000 0.437 146 S N 1.729 117.451 115.700 0.037 0.000 2.404 146 S HA 0.364 4.831 4.470 -0.005 0.000 0.309 146 S C 0.818 175.446 174.600 0.047 0.000 1.076 146 S CA -0.802 57.420 58.200 0.036 0.000 1.095 146 S CB 0.753 63.972 63.200 0.030 0.000 0.972 146 S HN 0.424 nan 8.310 nan 0.000 0.484 147 N N 3.255 121.986 118.700 0.051 0.000 2.104 147 N HA -0.069 4.668 4.740 -0.005 0.000 0.190 147 N C 1.385 176.952 175.510 0.095 0.000 1.024 147 N CA 1.579 54.668 53.050 0.065 0.000 0.853 147 N CB -0.394 38.131 38.487 0.062 0.000 1.008 147 N HN 0.979 nan 8.380 nan 0.000 0.424 148 G N 0.489 109.344 108.800 0.093 0.000 2.536 148 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.277 148 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.277 148 G C -0.262 174.715 174.900 0.129 0.000 1.155 148 G CA 0.248 45.413 45.100 0.109 0.000 0.960 148 G HN 0.381 nan 8.290 nan 0.000 0.544 149 Y N 3.794 124.088 120.300 -0.009 0.000 2.857 149 Y HA 0.190 4.736 4.550 -0.007 0.000 0.373 149 Y C 1.832 177.703 175.900 -0.048 0.000 1.346 149 Y CA 2.042 60.111 58.100 -0.052 0.000 1.736 149 Y CB -0.371 38.061 38.460 -0.046 0.000 1.236 149 Y HN 0.963 nan 8.280 nan 0.000 0.507 150 D N 1.499 121.915 120.400 0.027 0.000 3.027 150 D HA -0.232 4.405 4.640 -0.005 0.000 0.224 150 D C -2.398 173.712 176.300 -0.315 0.000 1.193 150 D CA 0.671 54.583 54.000 -0.147 0.000 0.858 150 D CB -1.958 38.672 40.800 -0.284 0.000 1.104 150 D HN 0.348 nan 8.370 nan 0.000 0.406 151 P HA 0.446 nan 4.420 nan 0.000 0.271 151 P C -0.121 176.903 177.300 -0.460 0.000 1.218 151 P CA 0.040 63.088 63.100 -0.087 0.000 0.780 151 P CB 1.135 32.865 31.700 0.050 0.000 0.901 152 A N 2.556 125.210 122.820 -0.276 0.000 2.548 152 A HA 0.105 4.422 4.320 -0.005 0.000 0.247 152 A C 0.702 178.123 177.584 -0.271 0.000 1.067 152 A CA -0.117 51.748 52.037 -0.287 0.000 0.757 152 A CB -0.895 18.095 19.000 -0.017 0.000 0.996 152 A HN 0.473 nan 8.150 nan 0.000 0.504 153 F N 2.544 122.586 119.950 0.154 0.000 2.259 153 F HA 0.066 4.595 4.527 0.004 0.000 0.298 153 F C 0.949 176.858 175.800 0.183 0.000 1.088 153 F CA 0.226 58.317 58.000 0.151 0.000 1.358 153 F CB -0.872 38.211 39.000 0.138 0.000 1.040 153 F HN 0.486 nan 8.300 nan 0.000 0.505 154 F N 0.000 120.051 119.950 0.169 0.000 2.286 154 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 154 F CA 0.000 58.058 58.000 0.096 0.000 1.383 154 F CB 0.000 39.052 39.000 0.087 0.000 1.145 154 F HN 0.000 nan 8.300 nan 0.000 0.574