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 3gcw_1_P DATA FIRST_RESID 61 DATA SEQUENCE TATFHRCAKD PWRLPGTYVV VLKEETHLSQ SERTARRLQA QAARRGYLTK DATA SEQUENCE ILHVFHGLLP GFLVKMSGDL LELALKLPHV DYIEEDSSVF AQ 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 61 T HA 0.000 nan 4.350 nan 0.000 0.228 61 T C 0.000 174.732 174.700 0.054 0.000 1.109 61 T CA 0.000 62.120 62.100 0.033 0.000 1.349 61 T CB 0.000 68.881 68.868 0.021 0.000 0.612 62 A N 2.890 125.746 122.820 0.061 0.000 2.354 62 A HA 0.721 5.036 4.320 -0.008 0.000 0.269 62 A C 0.795 178.444 177.584 0.109 0.000 1.109 62 A CA 0.138 52.236 52.037 0.102 0.000 0.800 62 A CB 0.119 19.173 19.000 0.091 0.000 1.045 62 A HN 1.204 nan 8.150 nan 0.000 0.489 63 T N -0.821 113.831 114.554 0.164 0.000 2.952 63 T HA 0.656 5.001 4.350 -0.008 0.000 0.286 63 T C -0.564 174.229 174.700 0.156 0.000 1.024 63 T CA -0.480 61.677 62.100 0.095 0.000 1.029 63 T CB 1.092 69.959 68.868 -0.001 0.000 1.094 63 T HN 0.663 nan 8.240 nan 0.000 0.515 64 F N 1.593 121.443 119.950 -0.168 0.000 2.469 64 F HA 0.543 5.065 4.527 -0.008 0.000 0.332 64 F C -0.502 175.117 175.800 -0.302 0.000 1.103 64 F CA -0.905 57.035 58.000 -0.100 0.000 0.979 64 F CB 1.196 40.155 39.000 -0.069 0.000 1.137 64 F HN 0.665 nan 8.300 nan 0.000 0.463 65 H N 5.292 123.930 119.070 -0.720 0.000 2.679 65 H HA 0.494 5.044 4.556 -0.009 0.000 0.360 65 H C -0.891 174.017 175.328 -0.700 0.000 1.105 65 H CA -0.881 54.831 56.048 -0.560 0.000 1.196 65 H CB 2.248 31.871 29.762 -0.232 0.000 1.636 65 H HN 0.744 nan 8.280 nan 0.000 0.531 66 R N 0.567 120.849 120.500 -0.363 0.000 2.867 66 R HA 0.504 4.839 4.340 -0.008 0.000 0.268 66 R C -0.826 175.451 176.300 -0.039 0.000 1.014 66 R CA -0.757 55.231 56.100 -0.188 0.000 0.946 66 R CB 0.895 31.120 30.300 -0.124 0.000 1.208 66 R HN 0.490 nan 8.270 nan 0.000 0.477 67 C N 1.672 120.987 119.300 0.025 0.000 2.648 67 C HA 0.393 4.848 4.460 -0.008 0.000 0.419 67 C C 1.885 176.903 174.990 0.046 0.000 1.352 67 C CA 0.415 59.473 59.018 0.068 0.000 1.816 67 C CB -0.337 27.488 27.740 0.142 0.000 2.598 67 C HN 0.923 nan 8.230 nan 0.000 0.598 68 A N 5.089 127.927 122.820 0.029 0.000 2.014 68 A HA 0.022 4.337 4.320 -0.008 0.000 0.218 68 A C 1.167 178.728 177.584 -0.039 0.000 1.163 68 A CA 1.054 53.089 52.037 -0.004 0.000 0.652 68 A CB -0.169 18.825 19.000 -0.011 0.000 0.808 68 A HN 0.890 nan 8.150 nan 0.000 0.449 69 K N 1.240 121.605 120.400 -0.059 0.000 2.231 69 K HA 0.146 4.461 4.320 -0.008 0.000 0.275 69 K C -0.549 175.978 176.600 -0.122 0.000 1.105 69 K CA -0.327 55.840 56.287 -0.200 0.000 0.931 69 K CB 0.787 32.988 32.500 -0.498 0.000 1.296 69 K HN 0.286 nan 8.250 nan 0.000 0.446 70 D N 3.495 123.844 120.400 -0.085 0.000 2.133 70 D HA -0.155 4.480 4.640 -0.008 0.000 0.192 70 D C -0.781 175.539 176.300 0.034 0.000 1.001 70 D CA 1.651 55.646 54.000 -0.008 0.000 0.844 70 D CB -0.390 40.404 40.800 -0.009 0.000 0.944 70 D HN 0.409 nan 8.370 nan 0.000 0.447 71 P HA -0.132 nan 4.420 nan 0.000 0.225 71 P C 0.921 178.422 177.300 0.336 0.000 1.148 71 P CA 0.880 64.037 63.100 0.096 0.000 0.779 71 P CB -0.296 31.415 31.700 0.018 0.000 0.780 72 W N 0.540 121.905 121.300 0.107 0.000 3.290 72 W HA 0.227 4.883 4.660 -0.006 0.000 0.287 72 W C 0.958 177.522 176.519 0.076 0.000 1.288 72 W CA -0.769 56.664 57.345 0.146 0.000 1.725 72 W CB -0.834 28.745 29.460 0.197 0.000 1.103 72 W HN -0.086 nan 8.180 nan 0.000 0.670 73 R N 1.190 121.841 120.500 0.252 0.000 2.594 73 R HA 0.330 4.665 4.340 -0.008 0.000 0.272 73 R C -0.067 176.297 176.300 0.107 0.000 1.074 73 R CA 0.012 56.203 56.100 0.152 0.000 1.105 73 R CB 0.572 30.948 30.300 0.126 0.000 1.008 73 R HN -0.125 nan 8.270 nan 0.000 0.472 74 L N 4.358 125.610 121.223 0.050 0.000 2.556 74 L HA 0.309 4.644 4.340 -0.008 0.000 0.243 74 L C -2.137 174.697 176.870 -0.060 0.000 1.331 74 L CA -2.026 52.814 54.840 -0.000 0.000 0.927 74 L CB 1.259 43.298 42.059 -0.033 0.000 1.219 74 L HN 0.359 nan 8.230 nan 0.000 0.490 75 P HA 0.127 nan 4.420 nan 0.000 0.269 75 P C 0.907 178.161 177.300 -0.076 0.000 1.209 75 P CA 0.786 63.880 63.100 -0.011 0.000 0.776 75 P CB 1.392 33.161 31.700 0.115 0.000 0.876 76 G N 0.958 109.672 108.800 -0.145 0.000 2.213 76 G HA2 -0.142 3.813 3.960 -0.008 0.000 0.226 76 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.226 76 G C -0.092 174.690 174.900 -0.198 0.000 0.992 76 G CA 0.072 45.153 45.100 -0.032 0.000 0.632 76 G HN 0.728 nan 8.290 nan 0.000 0.511 77 T N 0.533 114.734 114.554 -0.589 0.000 2.879 77 T HA 0.658 5.003 4.350 -0.008 0.000 0.290 77 T C -1.373 172.889 174.700 -0.730 0.000 0.993 77 T CA -0.354 61.491 62.100 -0.424 0.000 0.975 77 T CB 1.838 70.597 68.868 -0.182 0.000 0.981 77 T HN 0.312 nan 8.240 nan 0.000 0.439 78 Y N 0.513 120.880 120.300 0.111 0.000 2.457 78 Y HA 0.514 5.059 4.550 -0.008 0.000 0.343 78 Y C -0.296 175.650 175.900 0.077 0.000 0.994 78 Y CA -1.344 56.822 58.100 0.110 0.000 1.031 78 Y CB 1.555 40.089 38.460 0.123 0.000 1.246 78 Y HN 0.361 nan 8.280 nan 0.000 0.449 79 V N 4.343 124.366 119.914 0.182 0.000 2.353 79 V HA 0.234 4.349 4.120 -0.008 0.000 0.264 79 V C -0.204 175.848 176.094 -0.071 0.000 1.049 79 V CA -0.785 61.562 62.300 0.078 0.000 0.896 79 V CB 0.550 32.393 31.823 0.033 0.000 1.025 79 V HN 0.552 nan 8.190 nan 0.000 0.475 80 V N 6.541 126.286 119.914 -0.281 0.000 2.368 80 V HA 0.250 4.365 4.120 -0.008 0.000 0.266 80 V C 0.194 175.981 176.094 -0.511 0.000 1.045 80 V CA -0.305 61.700 62.300 -0.492 0.000 0.899 80 V CB 1.350 32.615 31.823 -0.929 0.000 1.006 80 V HN 0.625 nan 8.190 nan 0.000 0.470 81 V N 7.248 126.859 119.914 -0.505 0.000 2.439 81 V HA 0.463 4.578 4.120 -0.008 0.000 0.282 81 V C 0.158 176.028 176.094 -0.374 0.000 1.039 81 V CA -0.395 61.580 62.300 -0.543 0.000 0.913 81 V CB 1.420 32.633 31.823 -1.016 0.000 0.983 81 V HN 0.623 nan 8.190 nan 0.000 0.460 82 L N 3.429 124.529 121.223 -0.206 0.000 2.365 82 L HA 0.578 4.913 4.340 -0.008 0.000 0.267 82 L C 0.337 177.174 176.870 -0.055 0.000 1.033 82 L CA -1.088 53.706 54.840 -0.077 0.000 0.802 82 L CB 1.099 43.165 42.059 0.011 0.000 1.267 82 L HN 0.481 nan 8.230 nan 0.000 0.457 83 K N 0.435 120.832 120.400 -0.006 0.000 2.319 83 K HA 0.020 4.335 4.320 -0.008 0.000 0.265 83 K C 0.823 177.401 176.600 -0.037 0.000 1.000 83 K CA -0.103 56.182 56.287 -0.003 0.000 0.943 83 K CB 0.695 33.207 32.500 0.020 0.000 0.950 83 K HN 0.485 nan 8.250 nan 0.000 0.485 84 E N 1.724 121.908 120.200 -0.027 0.000 2.095 84 E HA -0.320 4.025 4.350 -0.008 0.000 0.212 84 E C 1.649 178.205 176.600 -0.072 0.000 1.044 84 E CA 2.079 58.457 56.400 -0.037 0.000 0.857 84 E CB 0.050 29.736 29.700 -0.023 0.000 0.764 84 E HN 0.628 nan 8.360 nan 0.000 0.462 85 E N 1.108 121.244 120.200 -0.106 0.000 2.427 85 E HA -0.069 4.276 4.350 -0.008 0.000 0.196 85 E C 0.136 176.526 176.600 -0.350 0.000 1.028 85 E CA 0.532 56.820 56.400 -0.187 0.000 0.864 85 E CB -0.536 29.059 29.700 -0.175 0.000 0.813 85 E HN -0.027 nan 8.360 nan 0.000 0.514 86 T N 2.852 117.245 114.554 -0.269 0.000 2.778 86 T HA 0.007 4.352 4.350 -0.008 0.000 0.282 86 T C -0.193 174.358 174.700 -0.249 0.000 0.983 86 T CA 0.279 62.191 62.100 -0.313 0.000 1.193 86 T CB -0.331 68.437 68.868 -0.166 0.000 0.938 86 T HN 0.261 nan 8.240 nan 0.000 0.523 87 H N 1.514 120.528 119.070 -0.093 0.000 2.690 87 H HA 0.140 4.692 4.556 -0.008 0.000 0.365 87 H C 1.363 176.661 175.328 -0.050 0.000 1.142 87 H CA -0.965 55.049 56.048 -0.057 0.000 1.417 87 H CB 0.504 30.235 29.762 -0.053 0.000 1.446 87 H HN 0.410 nan 8.280 nan 0.000 0.599 88 L N 1.782 123.059 121.223 0.090 0.000 2.129 88 L HA -0.250 4.085 4.340 -0.008 0.000 0.212 88 L C 2.128 178.996 176.870 -0.003 0.000 1.087 88 L CA 2.046 56.881 54.840 -0.009 0.000 0.757 88 L CB -0.814 41.215 42.059 -0.050 0.000 0.896 88 L HN 0.777 nan 8.230 nan 0.000 0.434 89 S N -1.034 114.686 115.700 0.032 0.000 2.343 89 S HA -0.287 4.178 4.470 -0.008 0.000 0.219 89 S C 1.867 176.487 174.600 0.033 0.000 1.033 89 S CA 1.324 59.536 58.200 0.020 0.000 1.014 89 S CB -0.942 62.268 63.200 0.016 0.000 0.915 89 S HN 0.691 nan 8.310 nan 0.000 0.435 90 Q N 0.863 120.697 119.800 0.056 0.000 2.135 90 Q HA -0.084 4.251 4.340 -0.008 0.000 0.204 90 Q C 2.494 178.557 176.000 0.105 0.000 0.981 90 Q CA 1.458 57.300 55.803 0.066 0.000 0.856 90 Q CB -0.427 28.270 28.738 -0.068 0.000 0.902 90 Q HN 0.655 nan 8.270 nan 0.000 0.425 91 S N 0.747 116.492 115.700 0.074 0.000 2.356 91 S HA -0.206 4.259 4.470 -0.008 0.000 0.223 91 S C 1.718 176.357 174.600 0.064 0.000 1.032 91 S CA 1.386 59.660 58.200 0.124 0.000 1.005 91 S CB -0.023 63.230 63.200 0.089 0.000 0.867 91 S HN 0.354 nan 8.310 nan 0.000 0.449 92 E N 0.343 120.532 120.200 -0.018 0.000 2.106 92 E HA -0.112 4.233 4.350 -0.008 0.000 0.192 92 E C 2.400 178.939 176.600 -0.102 0.000 0.984 92 E CA 0.675 57.018 56.400 -0.094 0.000 0.806 92 E CB -0.146 29.509 29.700 -0.076 0.000 0.750 92 E HN 0.401 nan 8.360 nan 0.000 0.458 93 R N 0.472 120.954 120.500 -0.029 0.000 2.081 93 R HA -0.131 4.204 4.340 -0.008 0.000 0.235 93 R C 2.071 178.354 176.300 -0.027 0.000 1.131 93 R CA 1.813 57.906 56.100 -0.013 0.000 0.960 93 R CB -0.203 30.122 30.300 0.042 0.000 0.856 93 R HN 0.117 nan 8.270 nan 0.000 0.436 94 T N 0.605 115.171 114.554 0.019 0.000 2.788 94 T HA -0.115 4.230 4.350 -0.008 0.000 0.268 94 T C 1.812 176.430 174.700 -0.137 0.000 1.044 94 T CA 1.315 63.443 62.100 0.046 0.000 1.139 94 T CB -0.252 68.764 68.868 0.248 0.000 0.867 94 T HN 0.434 nan 8.240 nan 0.000 0.454 95 A N 1.785 124.316 122.820 -0.482 0.000 1.902 95 A HA -0.095 4.220 4.320 -0.008 0.000 0.217 95 A C 2.411 179.772 177.584 -0.372 0.000 1.181 95 A CA 1.262 52.776 52.037 -0.871 0.000 0.623 95 A CB -0.459 17.879 19.000 -1.103 0.000 0.818 95 A HN 0.381 nan 8.150 nan 0.000 0.443 96 R N -1.148 119.215 120.500 -0.228 0.000 2.075 96 R HA -0.080 4.255 4.340 -0.008 0.000 0.232 96 R C 2.512 178.762 176.300 -0.083 0.000 1.126 96 R CA 1.416 57.440 56.100 -0.127 0.000 0.963 96 R CB -0.276 29.972 30.300 -0.088 0.000 0.858 96 R HN 0.532 nan 8.270 nan 0.000 0.435 97 R N 0.747 121.205 120.500 -0.070 0.000 2.083 97 R HA -0.172 4.163 4.340 -0.008 0.000 0.237 97 R C 2.276 178.560 176.300 -0.028 0.000 1.137 97 R CA 1.432 57.511 56.100 -0.036 0.000 0.951 97 R CB -0.375 29.912 30.300 -0.022 0.000 0.851 97 R HN 0.096 nan 8.270 nan 0.000 0.434 98 L N 1.241 122.446 121.223 -0.031 0.000 2.012 98 L HA -0.222 4.113 4.340 -0.008 0.000 0.210 98 L C 2.065 178.930 176.870 -0.008 0.000 1.073 98 L CA 1.843 56.683 54.840 -0.001 0.000 0.748 98 L CB -0.555 41.533 42.059 0.049 0.000 0.891 98 L HN 0.271 nan 8.230 nan 0.000 0.431 99 Q N -0.689 119.091 119.800 -0.034 0.000 2.096 99 Q HA -0.215 4.120 4.340 -0.008 0.000 0.204 99 Q C 2.223 178.223 176.000 0.001 0.000 0.982 99 Q CA 1.729 57.524 55.803 -0.015 0.000 0.850 99 Q CB -0.389 28.325 28.738 -0.039 0.000 0.901 99 Q HN 0.720 nan 8.270 nan 0.000 0.422 100 A N 1.118 123.932 122.820 -0.010 0.000 1.877 100 A HA -0.245 4.070 4.320 -0.008 0.000 0.216 100 A C 1.991 179.582 177.584 0.011 0.000 1.186 100 A CA 1.485 53.521 52.037 -0.001 0.000 0.620 100 A CB -0.545 18.450 19.000 -0.009 0.000 0.822 100 A HN 0.341 nan 8.150 nan 0.000 0.443 101 Q N -0.788 119.017 119.800 0.008 0.000 2.124 101 Q HA -0.113 4.222 4.340 -0.008 0.000 0.202 101 Q C 2.374 178.396 176.000 0.036 0.000 0.977 101 Q CA 1.360 57.172 55.803 0.014 0.000 0.850 101 Q CB -0.353 28.385 28.738 0.000 0.000 0.901 101 Q HN 0.700 nan 8.270 nan 0.000 0.429 102 A N 0.790 123.636 122.820 0.042 0.000 1.929 102 A HA -0.036 4.279 4.320 -0.008 0.000 0.216 102 A C 2.247 179.917 177.584 0.144 0.000 1.176 102 A CA 1.363 53.456 52.037 0.094 0.000 0.628 102 A CB -0.602 18.443 19.000 0.074 0.000 0.816 102 A HN 0.385 nan 8.150 nan 0.000 0.444 103 A N -0.262 122.608 122.820 0.083 0.000 1.898 103 A HA -0.121 4.194 4.320 -0.008 0.000 0.216 103 A C 2.149 179.764 177.584 0.052 0.000 1.181 103 A CA 1.256 53.331 52.037 0.063 0.000 0.620 103 A CB -0.421 18.601 19.000 0.035 0.000 0.819 103 A HN 0.373 nan 8.150 nan 0.000 0.442 104 R N -0.395 120.133 120.500 0.047 0.000 2.152 104 R HA -0.029 4.306 4.340 -0.008 0.000 0.232 104 R C 1.642 177.970 176.300 0.048 0.000 1.117 104 R CA 1.199 57.321 56.100 0.036 0.000 0.981 104 R CB -0.403 29.913 30.300 0.027 0.000 0.870 104 R HN 0.502 nan 8.270 nan 0.000 0.451 105 R N -0.703 119.852 120.500 0.092 0.000 2.317 105 R HA 0.087 4.422 4.340 -0.008 0.000 0.208 105 R C 0.779 177.124 176.300 0.075 0.000 0.914 105 R CA 0.556 56.735 56.100 0.132 0.000 1.060 105 R CB 0.477 30.921 30.300 0.240 0.000 1.015 105 R HN 0.391 nan 8.270 nan 0.000 0.498 106 G N -0.204 108.614 108.800 0.030 0.000 2.143 106 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.249 106 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.249 106 G C -0.342 174.468 174.900 -0.150 0.000 0.981 106 G CA -0.195 44.857 45.100 -0.079 0.000 0.665 106 G HN 0.278 nan 8.290 nan 0.000 0.528 107 Y N -0.204 120.101 120.300 0.008 0.000 2.308 107 Y HA 0.600 5.145 4.550 -0.009 0.000 0.329 107 Y C 0.902 176.812 175.900 0.017 0.000 1.111 107 Y CA -1.009 57.100 58.100 0.015 0.000 1.179 107 Y CB 1.092 39.562 38.460 0.017 0.000 1.201 107 Y HN 0.028 nan 8.280 nan 0.000 0.483 108 L N 3.801 125.124 121.223 0.168 0.000 2.305 108 L HA 0.370 4.705 4.340 -0.008 0.000 0.281 108 L C 0.097 177.044 176.870 0.129 0.000 1.085 108 L CA 0.047 54.955 54.840 0.113 0.000 0.813 108 L CB 0.873 42.977 42.059 0.074 0.000 1.157 108 L HN 0.834 nan 8.230 nan 0.000 0.436 109 T N 1.459 116.070 114.554 0.095 0.000 2.900 109 T HA 0.518 4.863 4.350 -0.008 0.000 0.295 109 T C -0.592 174.146 174.700 0.064 0.000 1.044 109 T CA -0.923 61.230 62.100 0.089 0.000 0.995 109 T CB 2.760 71.677 68.868 0.082 0.000 1.072 109 T HN 0.507 nan 8.240 nan 0.000 0.473 110 K N 2.338 122.781 120.400 0.071 0.000 2.471 110 K HA 0.464 4.779 4.320 -0.008 0.000 0.252 110 K C -0.963 175.675 176.600 0.063 0.000 0.938 110 K CA -0.998 55.320 56.287 0.052 0.000 0.796 110 K CB 1.242 33.771 32.500 0.048 0.000 1.161 110 K HN 0.570 nan 8.250 nan 0.000 0.425 111 I N 6.954 127.542 120.570 0.031 0.000 2.322 111 I HA 0.051 4.216 4.170 -0.008 0.000 0.292 111 I C 1.195 177.336 176.117 0.040 0.000 1.060 111 I CA 0.060 61.381 61.300 0.035 0.000 1.309 111 I CB 0.625 38.588 38.000 -0.062 0.000 1.415 111 I HN 0.713 nan 8.210 nan 0.000 0.492 112 L N 5.596 126.865 121.223 0.078 0.000 2.209 112 L HA 0.048 4.383 4.340 -0.008 0.000 0.207 112 L C 0.422 177.342 176.870 0.083 0.000 1.094 112 L CA 0.724 55.603 54.840 0.066 0.000 0.790 112 L CB -0.197 41.904 42.059 0.069 0.000 0.932 112 L HN 0.642 nan 8.230 nan 0.000 0.447 113 H N -1.874 117.145 119.070 -0.085 0.000 3.112 113 H HA 0.472 5.023 4.556 -0.008 0.000 0.347 113 H C -1.620 173.562 175.328 -0.245 0.000 1.188 113 H CA -0.702 55.220 56.048 -0.210 0.000 1.240 113 H CB 1.555 31.091 29.762 -0.377 0.000 1.920 113 H HN -0.319 nan 8.280 nan 0.000 0.535 114 V N 5.489 125.001 119.914 -0.670 0.000 2.409 114 V HA 0.302 4.417 4.120 -0.008 0.000 0.291 114 V C -0.456 175.299 176.094 -0.566 0.000 1.020 114 V CA -0.552 61.500 62.300 -0.413 0.000 0.848 114 V CB 0.886 32.560 31.823 -0.247 0.000 0.990 114 V HN 0.611 nan 8.190 nan 0.000 0.430 115 F N 4.305 124.226 119.950 -0.048 0.000 2.472 115 F HA 0.405 4.927 4.527 -0.009 0.000 0.364 115 F C 0.828 176.599 175.800 -0.049 0.000 1.090 115 F CA 0.057 58.102 58.000 0.075 0.000 1.188 115 F CB 0.320 39.396 39.000 0.126 0.000 1.105 115 F HN 0.562 nan 8.300 nan 0.000 0.536 116 H N 0.504 119.688 119.070 0.190 0.000 2.559 116 H HA 0.575 5.126 4.556 -0.008 0.000 0.343 116 H C 1.116 176.529 175.328 0.142 0.000 1.209 116 H CA -0.310 55.813 56.048 0.125 0.000 1.287 116 H CB 0.932 30.735 29.762 0.068 0.000 1.650 116 H HN 0.658 nan 8.280 nan 0.000 0.567 117 G N 0.088 109.022 108.800 0.224 0.000 4.843 117 G HA2 -0.422 3.533 3.960 -0.008 0.000 0.229 117 G HA3 -0.422 3.533 3.960 -0.008 0.000 0.229 117 G C 1.170 176.132 174.900 0.104 0.000 1.384 117 G CA 1.286 46.474 45.100 0.147 0.000 1.133 117 G HN 0.549 nan 8.290 nan 0.000 0.741 118 L N 1.325 122.616 121.223 0.114 0.000 2.049 118 L HA 0.594 4.929 4.340 -0.008 0.000 0.203 118 L C 1.147 178.022 176.870 0.009 0.000 1.074 118 L CA 2.430 57.302 54.840 0.055 0.000 0.749 118 L CB -0.128 41.961 42.059 0.050 0.000 0.907 118 L HN 0.986 nan 8.230 nan 0.000 0.439 119 L N -3.471 117.747 121.223 -0.007 0.000 2.434 119 L HA 0.687 5.022 4.340 -0.008 0.000 0.260 119 L C -2.834 174.027 176.870 -0.014 0.000 0.983 119 L CA -1.730 53.073 54.840 -0.062 0.000 0.820 119 L CB 1.575 43.528 42.059 -0.176 0.000 1.361 119 L HN -0.239 nan 8.230 nan 0.000 0.410 120 P HA 0.672 nan 4.420 nan 0.000 0.285 120 P C -0.127 177.179 177.300 0.011 0.000 1.259 120 P CA 0.152 63.261 63.100 0.015 0.000 0.794 120 P CB 1.633 33.322 31.700 -0.017 0.000 0.940 121 G N 1.798 110.676 108.800 0.130 0.000 2.350 121 G HA2 0.406 4.361 3.960 -0.008 0.000 0.282 121 G HA3 0.406 4.361 3.960 -0.008 0.000 0.282 121 G C -1.747 173.401 174.900 0.413 0.000 1.314 121 G CA -0.686 44.494 45.100 0.134 0.000 0.915 121 G HN 0.555 nan 8.290 nan 0.000 0.499 122 F N -2.373 117.765 119.950 0.314 0.000 2.745 122 F HA 0.876 5.398 4.527 -0.008 0.000 0.316 122 F C -1.559 174.403 175.800 0.270 0.000 1.155 122 F CA -1.507 56.622 58.000 0.214 0.000 0.937 122 F CB 1.648 40.678 39.000 0.049 0.000 1.361 122 F HN 0.679 nan 8.300 nan 0.000 0.472 123 L N 2.411 123.873 121.223 0.397 0.000 2.325 123 L HA 0.802 5.137 4.340 -0.008 0.000 0.281 123 L C -1.342 175.734 176.870 0.342 0.000 1.004 123 L CA -0.799 54.225 54.840 0.307 0.000 0.823 123 L CB 1.522 43.693 42.059 0.187 0.000 1.236 123 L HN 0.750 nan 8.230 nan 0.000 0.415 124 V N 5.833 125.948 119.914 0.334 0.000 2.540 124 V HA 0.502 4.617 4.120 -0.008 0.000 0.302 124 V C -0.635 175.601 176.094 0.238 0.000 1.035 124 V CA -0.715 61.774 62.300 0.315 0.000 0.873 124 V CB 1.797 33.873 31.823 0.422 0.000 0.992 124 V HN 0.830 nan 8.190 nan 0.000 0.428 125 K N 8.273 128.774 120.400 0.169 0.000 2.234 125 K HA 0.742 5.057 4.320 -0.008 0.000 0.277 125 K C -0.623 176.074 176.600 0.161 0.000 1.038 125 K CA -0.460 55.907 56.287 0.134 0.000 0.888 125 K CB 0.865 33.415 32.500 0.082 0.000 1.091 125 K HN 0.894 nan 8.250 nan 0.000 0.467 126 M N 0.085 119.809 119.600 0.206 0.000 3.012 126 M HA 0.244 4.719 4.480 -0.008 0.000 0.272 126 M C -0.966 175.465 176.300 0.218 0.000 1.187 126 M CA -0.953 54.462 55.300 0.192 0.000 0.813 126 M CB 1.370 34.065 32.600 0.158 0.000 1.626 126 M HN 0.295 nan 8.290 nan 0.000 0.507 127 S N 0.028 115.815 115.700 0.145 0.000 2.564 127 S HA 0.415 4.880 4.470 -0.008 0.000 0.278 127 S C 1.236 175.856 174.600 0.034 0.000 1.333 127 S CA 0.463 58.735 58.200 0.120 0.000 1.048 127 S CB 0.850 64.142 63.200 0.154 0.000 0.900 127 S HN 0.916 nan 8.310 nan 0.000 0.505 128 G N 2.864 111.719 108.800 0.092 0.000 2.479 128 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.220 128 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.220 128 G C 0.901 175.683 174.900 -0.197 0.000 1.115 128 G CA 0.634 45.717 45.100 -0.028 0.000 0.757 128 G HN 0.809 nan 8.290 nan 0.000 0.560 129 D N 0.494 120.791 120.400 -0.172 0.000 2.263 129 D HA -0.062 4.573 4.640 -0.008 0.000 0.208 129 D C 2.249 178.349 176.300 -0.334 0.000 0.971 129 D CA 0.494 54.361 54.000 -0.222 0.000 0.867 129 D CB -0.046 40.661 40.800 -0.154 0.000 0.929 129 D HN 0.349 nan 8.370 nan 0.000 0.492 130 L N 0.124 121.100 121.223 -0.411 0.000 2.591 130 L HA 0.078 4.413 4.340 -0.008 0.000 0.228 130 L C 2.187 178.879 176.870 -0.297 0.000 1.133 130 L CA -0.096 54.523 54.840 -0.367 0.000 0.880 130 L CB -0.013 41.830 42.059 -0.359 0.000 1.033 130 L HN -0.032 nan 8.230 nan 0.000 0.450 131 L N -0.324 120.676 121.223 -0.371 0.000 2.012 131 L HA -0.238 4.097 4.340 -0.008 0.000 0.210 131 L C 2.514 179.219 176.870 -0.275 0.000 1.073 131 L CA 1.536 56.125 54.840 -0.419 0.000 0.748 131 L CB -0.422 41.247 42.059 -0.650 0.000 0.891 131 L HN 0.315 nan 8.230 nan 0.000 0.431 132 E N -0.208 119.850 120.200 -0.237 0.000 2.085 132 E HA -0.263 4.082 4.350 -0.008 0.000 0.194 132 E C 2.203 178.735 176.600 -0.114 0.000 0.994 132 E CA 1.140 57.447 56.400 -0.155 0.000 0.801 132 E CB -0.153 29.469 29.700 -0.131 0.000 0.743 132 E HN 0.282 nan 8.360 nan 0.000 0.453 133 L N 0.696 121.846 121.223 -0.122 0.000 2.056 133 L HA -0.138 4.197 4.340 -0.008 0.000 0.207 133 L C 2.256 179.085 176.870 -0.068 0.000 1.078 133 L CA 1.684 56.472 54.840 -0.087 0.000 0.749 133 L CB -0.409 41.593 42.059 -0.095 0.000 0.901 133 L HN 0.025 nan 8.230 nan 0.000 0.433 134 A N -0.869 121.899 122.820 -0.087 0.000 1.898 134 A HA -0.155 4.160 4.320 -0.008 0.000 0.216 134 A C 2.201 179.768 177.584 -0.029 0.000 1.181 134 A CA 1.637 53.648 52.037 -0.044 0.000 0.620 134 A CB -0.821 18.138 19.000 -0.069 0.000 0.819 134 A HN 0.440 nan 8.150 nan 0.000 0.442 135 L N -0.881 120.312 121.223 -0.049 0.000 2.265 135 L HA -0.139 4.196 4.340 -0.008 0.000 0.215 135 L C 2.188 179.050 176.870 -0.014 0.000 1.117 135 L CA 1.181 56.010 54.840 -0.019 0.000 0.782 135 L CB -0.288 41.759 42.059 -0.020 0.000 0.914 135 L HN 0.353 nan 8.230 nan 0.000 0.441 136 K N -0.098 120.287 120.400 -0.026 0.000 2.400 136 K HA 0.128 4.443 4.320 -0.008 0.000 0.194 136 K C 0.591 177.173 176.600 -0.030 0.000 1.033 136 K CA -0.038 56.233 56.287 -0.026 0.000 1.021 136 K CB 0.207 32.688 32.500 -0.031 0.000 0.808 136 K HN 0.225 nan 8.250 nan 0.000 0.505 137 L N 2.701 123.911 121.223 -0.022 0.000 2.483 137 L HA 0.045 4.380 4.340 -0.008 0.000 0.276 137 L C -2.151 174.678 176.870 -0.069 0.000 1.213 137 L CA -1.778 53.046 54.840 -0.028 0.000 0.843 137 L CB -0.098 41.975 42.059 0.024 0.000 1.107 137 L HN -0.126 nan 8.230 nan 0.000 0.487 138 P HA 0.119 nan 4.420 nan 0.000 0.272 138 P C -0.428 176.639 177.300 -0.387 0.000 1.223 138 P CA 0.076 62.962 63.100 -0.357 0.000 0.784 138 P CB 0.435 31.782 31.700 -0.589 0.000 0.923 139 H N -2.639 116.444 119.070 0.022 0.000 3.642 139 H HA -0.124 4.427 4.556 -0.008 0.000 0.185 139 H C -0.136 175.195 175.328 0.005 0.000 0.992 139 H CA 0.324 56.379 56.048 0.013 0.000 1.216 139 H CB -2.484 27.287 29.762 0.016 0.000 1.055 139 H HN 0.149 nan 8.280 nan 0.000 0.351 140 V N 2.968 122.924 119.914 0.071 0.000 2.479 140 V HA -0.003 4.112 4.120 -0.008 0.000 0.281 140 V C 1.636 177.751 176.094 0.034 0.000 1.031 140 V CA 1.133 63.450 62.300 0.027 0.000 1.038 140 V CB 1.500 33.330 31.823 0.011 0.000 0.981 140 V HN 0.282 nan 8.190 nan 0.000 0.478 141 D N 3.607 124.009 120.400 0.004 0.000 2.202 141 D HA 0.069 4.704 4.640 -0.008 0.000 0.214 141 D C 0.128 176.562 176.300 0.223 0.000 0.967 141 D CA 1.217 55.270 54.000 0.088 0.000 0.871 141 D CB 0.387 41.230 40.800 0.071 0.000 1.020 141 D HN 0.663 nan 8.370 nan 0.000 0.474 142 Y N -2.294 118.027 120.300 0.035 0.000 2.713 142 Y HA 0.529 5.074 4.550 -0.008 0.000 0.335 142 Y C -1.574 174.374 175.900 0.080 0.000 1.222 142 Y CA -1.433 56.723 58.100 0.093 0.000 1.061 142 Y CB 0.759 39.314 38.460 0.159 0.000 1.314 142 Y HN -0.235 nan 8.280 nan 0.000 0.453 143 I N 1.872 122.628 120.570 0.310 0.000 2.466 143 I HA 0.378 4.543 4.170 -0.008 0.000 0.289 143 I C -0.986 175.346 176.117 0.358 0.000 1.026 143 I CA -0.689 60.745 61.300 0.223 0.000 1.078 143 I CB 2.129 40.249 38.000 0.199 0.000 1.249 143 I HN 0.711 nan 8.210 nan 0.000 0.429 144 E N 5.937 126.296 120.200 0.265 0.000 2.171 144 E HA 0.224 4.569 4.350 -0.008 0.000 0.271 144 E C -0.742 176.011 176.600 0.256 0.000 0.916 144 E CA -0.635 55.882 56.400 0.195 0.000 0.774 144 E CB 1.637 31.432 29.700 0.159 0.000 1.128 144 E HN 0.562 nan 8.360 nan 0.000 0.403 145 E N 3.482 123.818 120.200 0.227 0.000 2.360 145 E HA -0.036 4.309 4.350 -0.008 0.000 0.269 145 E C -0.592 176.030 176.600 0.037 0.000 1.022 145 E CA -0.430 56.111 56.400 0.236 0.000 0.887 145 E CB 0.739 30.625 29.700 0.310 0.000 0.990 145 E HN 0.420 nan 8.360 nan 0.000 0.426 146 D N 1.704 122.060 120.400 -0.074 0.000 2.382 146 D HA 0.095 4.730 4.640 -0.008 0.000 0.240 146 D C -0.952 175.333 176.300 -0.025 0.000 1.146 146 D CA 0.279 54.249 54.000 -0.049 0.000 0.897 146 D CB 0.801 41.552 40.800 -0.081 0.000 1.197 146 D HN 0.401 nan 8.370 nan 0.000 0.432 147 S N 0.219 115.909 115.700 -0.017 0.000 2.607 147 S HA 0.606 5.071 4.470 -0.008 0.000 0.273 147 S C -0.781 173.770 174.600 -0.081 0.000 1.148 147 S CA -1.010 57.196 58.200 0.009 0.000 0.833 147 S CB 1.244 64.493 63.200 0.083 0.000 1.130 147 S HN 0.231 nan 8.310 nan 0.000 0.470 148 S N 0.863 116.486 115.700 -0.127 0.000 2.565 148 S HA 0.636 5.101 4.470 -0.008 0.000 0.274 148 S C 0.139 174.331 174.600 -0.681 0.000 1.309 148 S CA -0.565 57.356 58.200 -0.465 0.000 1.043 148 S CB 0.854 63.686 63.200 -0.612 0.000 0.939 148 S HN 1.222 nan 8.310 nan 0.000 0.504 149 V N 0.428 119.873 119.914 -0.781 0.000 2.715 149 V HA 0.829 4.944 4.120 -0.008 0.000 0.310 149 V C -1.164 174.387 176.094 -0.904 0.000 1.054 149 V CA -0.953 60.947 62.300 -0.666 0.000 0.928 149 V CB 0.942 32.574 31.823 -0.317 0.000 1.007 149 V HN 0.692 nan 8.190 nan 0.000 0.437 150 F N 1.245 121.005 119.950 -0.317 0.000 2.563 150 F HA 0.828 5.354 4.527 -0.002 0.000 0.316 150 F C 0.675 176.385 175.800 -0.150 0.000 1.076 150 F CA -0.672 57.181 58.000 -0.245 0.000 0.921 150 F CB 2.015 40.829 39.000 -0.309 0.000 1.209 150 F HN 0.873 nan 8.300 nan 0.000 0.462 151 A N 2.742 125.611 122.820 0.081 0.000 2.524 151 A HA 0.386 4.701 4.320 -0.008 0.000 0.250 151 A C -0.040 177.572 177.584 0.046 0.000 1.078 151 A CA -0.291 51.769 52.037 0.039 0.000 0.761 151 A CB 0.053 19.069 19.000 0.027 0.000 1.012 151 A HN 0.634 nan 8.150 nan 0.000 0.500 152 Q N 0.000 119.817 119.800 0.028 0.000 2.315 152 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 152 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 152 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481