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 2jhz_1_A DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAE SYSFLTPVEE DATA SEQUENCE APKGMLARGS YSIKSRFTDD DKTDHLSWEW NLTIKKDW 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 65 A HA 0.000 nan 4.320 nan 0.000 0.244 65 A C 0.000 177.600 177.584 0.027 0.000 1.274 65 A CA 0.000 52.057 52.037 0.033 0.000 0.836 65 A CB 0.000 19.017 19.000 0.029 0.000 0.831 66 M N -0.118 119.494 119.600 0.021 0.000 2.629 66 M HA 0.195 4.674 4.480 -0.001 0.000 0.257 66 M C -0.357 175.953 176.300 0.017 0.000 1.071 66 M CA 1.451 56.761 55.300 0.018 0.000 1.077 66 M CB -0.657 31.951 32.600 0.012 0.000 1.423 66 M HN 0.200 nan 8.290 nan 0.000 0.508 67 V N 2.905 122.831 119.914 0.020 0.000 2.313 67 V HA 0.405 4.525 4.120 -0.001 0.000 0.278 67 V C -2.199 173.915 176.094 0.033 0.000 1.017 67 V CA -1.718 60.595 62.300 0.022 0.000 0.823 67 V CB 0.470 32.303 31.823 0.017 0.000 1.010 67 V HN 0.156 nan 8.190 nan 0.000 0.443 68 P HA 0.148 nan 4.420 nan 0.000 0.270 68 P C 0.838 178.176 177.300 0.062 0.000 1.223 68 P CA -0.082 63.053 63.100 0.058 0.000 0.785 68 P CB 0.763 32.506 31.700 0.071 0.000 0.923 69 N N 0.763 119.510 118.700 0.078 0.000 2.069 69 N HA -0.094 4.645 4.740 -0.001 0.000 0.191 69 N C -0.173 175.381 175.510 0.074 0.000 1.031 69 N CA 1.244 54.343 53.050 0.081 0.000 0.852 69 N CB -0.153 38.392 38.487 0.097 0.000 1.018 69 N HN 0.126 nan 8.380 nan 0.000 0.423 70 V N 0.786 120.737 119.914 0.063 0.000 2.459 70 V HA 0.472 4.591 4.120 -0.001 0.000 0.295 70 V C -0.712 175.392 176.094 0.017 0.000 1.029 70 V CA -0.822 61.469 62.300 -0.015 0.000 0.874 70 V CB 1.845 33.471 31.823 -0.328 0.000 0.985 70 V HN -0.109 nan 8.190 nan 0.000 0.438 71 V N 5.177 125.091 119.914 0.000 0.000 2.482 71 V HA 0.348 4.467 4.120 -0.001 0.000 0.295 71 V C -0.264 175.793 176.094 -0.063 0.000 1.026 71 V CA -0.675 61.618 62.300 -0.012 0.000 0.856 71 V CB 1.964 33.782 31.823 -0.007 0.000 1.001 71 V HN 0.601 nan 8.190 nan 0.000 0.424 72 V N 4.553 124.396 119.914 -0.117 0.000 2.427 72 V HA 0.234 4.353 4.120 -0.001 0.000 0.268 72 V C 1.390 177.366 176.094 -0.197 0.000 1.046 72 V CA 0.737 62.901 62.300 -0.228 0.000 0.970 72 V CB 0.988 32.625 31.823 -0.311 0.000 1.001 72 V HN 1.079 nan 8.190 nan 0.000 0.476 73 T N 0.945 115.389 114.554 -0.184 0.000 3.000 73 T HA 0.412 4.762 4.350 -0.001 0.000 0.248 73 T C 0.705 175.287 174.700 -0.197 0.000 1.034 73 T CA 0.499 62.501 62.100 -0.162 0.000 1.060 73 T CB 0.676 69.472 68.868 -0.121 0.000 0.983 73 T HN 0.929 nan 8.240 nan 0.000 0.482 74 G N 0.600 109.260 108.800 -0.234 0.000 2.698 74 G HA2 0.602 4.562 3.960 -0.001 0.000 0.293 74 G HA3 0.602 4.562 3.960 -0.001 0.000 0.293 74 G C -2.317 172.429 174.900 -0.256 0.000 1.437 74 G CA -0.909 44.048 45.100 -0.239 0.000 0.852 74 G HN 0.468 nan 8.290 nan 0.000 0.499 75 L N 0.622 121.684 121.223 -0.269 0.000 2.362 75 L HA 0.874 5.213 4.340 -0.001 0.000 0.275 75 L C -0.680 176.052 176.870 -0.230 0.000 0.998 75 L CA -0.433 54.274 54.840 -0.222 0.000 0.820 75 L CB 2.330 44.253 42.059 -0.227 0.000 1.270 75 L HN 0.547 nan 8.230 nan 0.000 0.415 76 T N 5.472 119.902 114.554 -0.208 0.000 2.881 76 T HA 0.462 4.811 4.350 -0.001 0.000 0.290 76 T C -0.487 174.080 174.700 -0.222 0.000 1.000 76 T CA -0.424 61.535 62.100 -0.234 0.000 0.978 76 T CB 1.467 70.233 68.868 -0.170 0.000 0.997 76 T HN 0.407 nan 8.240 nan 0.000 0.443 77 L N 3.179 124.202 121.223 -0.333 0.000 2.261 77 L HA 0.426 4.765 4.340 -0.001 0.000 0.289 77 L C -0.141 176.655 176.870 -0.123 0.000 1.059 77 L CA -0.915 53.815 54.840 -0.184 0.000 0.816 77 L CB 0.718 42.597 42.059 -0.300 0.000 1.191 77 L HN 0.369 nan 8.230 nan 0.000 0.431 78 V N 3.072 122.976 119.914 -0.018 0.000 2.389 78 V HA 0.159 4.278 4.120 -0.001 0.000 0.264 78 V C 0.050 176.178 176.094 0.056 0.000 1.049 78 V CA -0.253 62.037 62.300 -0.017 0.000 0.932 78 V CB 1.110 32.917 31.823 -0.026 0.000 1.011 78 V HN 0.892 nan 8.190 nan 0.000 0.475 79 C N 4.506 123.818 119.300 0.021 0.000 2.892 79 C HA 0.365 4.824 4.460 -0.001 0.000 0.360 79 C C 1.574 176.563 174.990 -0.002 0.000 1.054 79 C CA -0.189 58.872 59.018 0.072 0.000 1.326 79 C CB 0.790 28.599 27.740 0.115 0.000 1.806 79 C HN 0.950 nan 8.230 nan 0.000 0.490 80 S N 2.296 118.002 115.700 0.010 0.000 2.382 80 S HA -0.160 4.309 4.470 -0.001 0.000 0.228 80 S C 1.914 176.478 174.600 -0.061 0.000 1.027 80 S CA 1.775 59.959 58.200 -0.027 0.000 0.991 80 S CB -0.114 63.083 63.200 -0.005 0.000 0.823 80 S HN 1.104 nan 8.310 nan 0.000 0.469 81 S N 1.647 117.337 115.700 -0.015 0.000 2.562 81 S HA 0.407 4.876 4.470 -0.001 0.000 0.221 81 S C 0.792 175.095 174.600 -0.496 0.000 0.975 81 S CA 0.091 58.245 58.200 -0.076 0.000 0.918 81 S CB -0.421 62.872 63.200 0.156 0.000 0.772 81 S HN 0.500 nan 8.310 nan 0.000 0.531 82 A N 3.575 126.025 122.820 -0.617 0.000 2.520 82 A HA 0.410 4.730 4.320 -0.001 0.000 0.245 82 A C -0.287 176.859 177.584 -0.729 0.000 1.072 82 A CA -0.981 50.410 52.037 -1.077 0.000 0.761 82 A CB 0.059 18.753 19.000 -0.509 0.000 1.004 82 A HN 0.422 nan 8.150 nan 0.000 0.499 83 P HA 0.094 nan 4.420 nan 0.000 0.231 83 P C 0.672 177.827 177.300 -0.242 0.000 1.168 83 P CA 1.449 64.300 63.100 -0.414 0.000 0.779 83 P CB 0.330 31.814 31.700 -0.360 0.000 0.844 84 G N 0.215 108.885 108.800 -0.218 0.000 2.766 84 G HA2 0.573 4.533 3.960 -0.001 0.000 0.288 84 G HA3 0.573 4.533 3.960 -0.001 0.000 0.288 84 G C -3.097 171.727 174.900 -0.126 0.000 1.408 84 G CA -1.202 43.822 45.100 -0.126 0.000 0.852 84 G HN -0.161 nan 8.290 nan 0.000 0.487 85 P HA 0.424 nan 4.420 nan 0.000 0.275 85 P C -0.757 176.465 177.300 -0.130 0.000 1.228 85 P CA -0.241 62.794 63.100 -0.108 0.000 0.786 85 P CB 1.133 32.790 31.700 -0.071 0.000 0.927 86 L N 1.731 122.792 121.223 -0.270 0.000 2.488 86 L HA 0.415 4.754 4.340 -0.001 0.000 0.250 86 L C 0.069 176.527 176.870 -0.686 0.000 1.280 86 L CA -0.049 54.400 54.840 -0.652 0.000 0.929 86 L CB 0.704 42.256 42.059 -0.844 0.000 1.200 86 L HN 0.302 nan 8.230 nan 0.000 0.495 87 E N 2.142 122.199 120.200 -0.239 0.000 2.256 87 E HA 0.594 4.944 4.350 -0.001 0.000 0.268 87 E C -1.191 175.453 176.600 0.074 0.000 0.877 87 E CA -0.557 55.782 56.400 -0.102 0.000 0.757 87 E CB 2.726 32.373 29.700 -0.088 0.000 1.183 87 E HN 0.326 nan 8.360 nan 0.000 0.418 88 L N 2.742 123.920 121.223 -0.075 0.000 2.265 88 L HA 0.343 4.683 4.340 -0.001 0.000 0.289 88 L C -0.334 176.422 176.870 -0.190 0.000 1.033 88 L CA -0.853 53.800 54.840 -0.310 0.000 0.814 88 L CB 1.001 42.629 42.059 -0.719 0.000 1.203 88 L HN 0.485 nan 8.230 nan 0.000 0.423 89 D N 4.161 124.539 120.400 -0.037 0.000 2.352 89 D HA 0.132 4.772 4.640 -0.001 0.000 0.245 89 D C 0.696 177.034 176.300 0.063 0.000 1.224 89 D CA -0.013 53.984 54.000 -0.004 0.000 0.879 89 D CB 1.126 41.943 40.800 0.028 0.000 1.057 89 D HN 0.424 nan 8.370 nan 0.000 0.491 90 L N 2.994 124.167 121.223 -0.084 0.000 2.599 90 L HA 0.015 4.355 4.340 -0.001 0.000 0.230 90 L C 2.092 178.910 176.870 -0.086 0.000 1.141 90 L CA 0.524 55.286 54.840 -0.131 0.000 0.877 90 L CB -0.279 41.513 42.059 -0.444 0.000 1.009 90 L HN 0.449 nan 8.230 nan 0.000 0.447 91 T N -3.774 110.748 114.554 -0.054 0.000 3.081 91 T HA 0.151 4.501 4.350 -0.001 0.000 0.255 91 T C 1.093 175.777 174.700 -0.027 0.000 1.113 91 T CA 0.338 62.413 62.100 -0.042 0.000 1.082 91 T CB 0.143 68.987 68.868 -0.040 0.000 0.939 91 T HN 0.249 nan 8.240 nan 0.000 0.506 92 G N 0.665 109.455 108.800 -0.015 0.000 2.695 92 G HA2 0.388 4.347 3.960 -0.001 0.000 0.213 92 G HA3 0.388 4.347 3.960 -0.001 0.000 0.213 92 G C -1.021 173.825 174.900 -0.090 0.000 1.406 92 G CA -0.555 44.526 45.100 -0.031 0.000 1.049 92 G HN 0.266 nan 8.290 nan 0.000 0.573 93 D N 0.272 120.594 120.400 -0.129 0.000 2.359 93 D HA 0.125 4.765 4.640 -0.001 0.000 0.250 93 D C 1.689 177.712 176.300 -0.462 0.000 1.264 93 D CA -0.109 53.771 54.000 -0.200 0.000 0.911 93 D CB 0.539 41.258 40.800 -0.136 0.000 1.056 93 D HN 0.172 nan 8.370 nan 0.000 0.499 94 L N 2.810 123.772 121.223 -0.435 0.000 2.201 94 L HA -0.093 4.246 4.340 -0.001 0.000 0.212 94 L C 2.000 178.516 176.870 -0.590 0.000 1.105 94 L CA 0.648 55.087 54.840 -0.669 0.000 0.775 94 L CB -0.147 41.829 42.059 -0.138 0.000 0.913 94 L HN 0.352 nan 8.230 nan 0.000 0.440 95 E N 0.104 120.121 120.200 -0.305 0.000 2.204 95 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 95 E C 2.283 178.799 176.600 -0.140 0.000 0.989 95 E CA 0.880 57.190 56.400 -0.150 0.000 0.824 95 E CB 0.022 29.670 29.700 -0.087 0.000 0.756 95 E HN 0.227 nan 8.360 nan 0.000 0.477 96 S N -0.046 115.512 115.700 -0.236 0.000 2.400 96 S HA -0.131 4.338 4.470 -0.001 0.000 0.232 96 S C 1.294 175.945 174.600 0.084 0.000 1.025 96 S CA 0.837 58.982 58.200 -0.091 0.000 0.993 96 S CB -0.352 62.788 63.200 -0.100 0.000 0.808 96 S HN 0.303 nan 8.310 nan 0.000 0.478 97 F N 1.838 121.823 119.950 0.058 0.000 2.269 97 F HA 0.034 4.560 4.527 -0.001 0.000 0.301 97 F C 1.981 177.824 175.800 0.072 0.000 1.082 97 F CA 0.224 58.266 58.000 0.070 0.000 1.360 97 F CB -0.841 38.261 39.000 0.169 0.000 1.041 97 F HN 0.181 nan 8.300 nan 0.000 0.512 98 K N 0.007 120.543 120.400 0.227 0.000 2.211 98 K HA -0.096 4.223 4.320 -0.001 0.000 0.203 98 K C 1.450 178.101 176.600 0.085 0.000 1.050 98 K CA 0.801 57.169 56.287 0.135 0.000 0.945 98 K CB -0.030 32.516 32.500 0.078 0.000 0.732 98 K HN 0.010 nan 8.250 nan 0.000 0.451 99 K N 0.962 121.408 120.400 0.077 0.000 2.387 99 K HA 0.143 4.463 4.320 -0.001 0.000 0.198 99 K C 0.234 176.867 176.600 0.056 0.000 1.022 99 K CA 0.323 56.641 56.287 0.052 0.000 1.128 99 K CB 0.640 33.163 32.500 0.038 0.000 0.853 99 K HN 0.264 nan 8.250 nan 0.000 0.523 100 Q N -0.618 119.226 119.800 0.073 0.000 2.418 100 Q HA 0.482 4.822 4.340 -0.001 0.000 0.276 100 Q C -0.757 175.241 176.000 -0.003 0.000 1.081 100 Q CA -0.705 55.118 55.803 0.035 0.000 0.864 100 Q CB 2.246 31.006 28.738 0.037 0.000 1.384 100 Q HN -0.098 nan 8.270 nan 0.000 0.467 101 S N -0.260 115.404 115.700 -0.060 0.000 2.537 101 S HA 0.587 5.057 4.470 -0.001 0.000 0.271 101 S C -1.917 172.645 174.600 -0.062 0.000 1.148 101 S CA -0.628 57.541 58.200 -0.051 0.000 0.868 101 S CB 0.597 63.824 63.200 0.044 0.000 1.115 101 S HN 0.374 nan 8.310 nan 0.000 0.461 102 F N 2.390 122.447 119.950 0.179 0.000 2.408 102 F HA 0.494 5.021 4.527 -0.001 0.000 0.344 102 F C 0.380 176.259 175.800 0.130 0.000 1.112 102 F CA -0.889 57.199 58.000 0.147 0.000 1.096 102 F CB 1.306 40.401 39.000 0.158 0.000 1.129 102 F HN 0.214 nan 8.300 nan 0.000 0.486 103 V N 5.560 125.669 119.914 0.326 0.000 2.432 103 V HA 0.360 4.479 4.120 -0.001 0.000 0.275 103 V C 0.020 176.238 176.094 0.207 0.000 1.043 103 V CA -0.567 61.862 62.300 0.215 0.000 0.925 103 V CB 1.149 33.091 31.823 0.198 0.000 0.985 103 V HN 0.511 nan 8.190 nan 0.000 0.466 104 L N 4.576 125.804 121.223 0.009 0.000 2.365 104 L HA 0.548 4.888 4.340 -0.001 0.000 0.273 104 L C 0.115 176.659 176.870 -0.544 0.000 1.000 104 L CA -0.739 53.963 54.840 -0.230 0.000 0.819 104 L CB 1.962 43.920 42.059 -0.168 0.000 1.284 104 L HN 0.523 nan 8.230 nan 0.000 0.418 105 K N 3.004 122.641 120.400 -1.272 0.000 2.412 105 K HA 0.070 4.390 4.320 -0.001 0.000 0.281 105 K C 0.045 176.374 176.600 -0.453 0.000 1.027 105 K CA -0.308 55.371 56.287 -1.014 0.000 0.989 105 K CB 0.631 32.221 32.500 -1.516 0.000 0.935 105 K HN 0.663 nan 8.250 nan 0.000 0.475 106 E N 2.958 122.996 120.200 -0.271 0.000 2.481 106 E HA -0.000 4.349 4.350 -0.001 0.000 0.263 106 E C 0.690 177.239 176.600 -0.085 0.000 0.992 106 E CA 0.329 56.653 56.400 -0.127 0.000 0.938 106 E CB 0.252 29.906 29.700 -0.076 0.000 0.933 106 E HN 0.838 nan 8.360 nan 0.000 0.453 107 G N 1.721 110.507 108.800 -0.024 0.000 2.212 107 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.266 107 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.266 107 G C 0.435 175.364 174.900 0.048 0.000 0.978 107 G CA 0.269 45.376 45.100 0.013 0.000 0.632 107 G HN 1.190 nan 8.290 nan 0.000 0.537 108 V N -1.416 118.533 119.914 0.057 0.000 2.843 108 V HA 0.603 4.723 4.120 -0.001 0.000 0.305 108 V C 0.495 176.719 176.094 0.216 0.000 1.065 108 V CA -0.647 61.737 62.300 0.140 0.000 1.116 108 V CB 1.234 33.181 31.823 0.207 0.000 0.968 108 V HN 0.354 nan 8.190 nan 0.000 0.487 109 E N 3.176 123.492 120.200 0.192 0.000 2.313 109 E HA 0.522 4.871 4.350 -0.001 0.000 0.276 109 E C -1.016 175.754 176.600 0.284 0.000 1.031 109 E CA -0.143 56.360 56.400 0.171 0.000 0.857 109 E CB 1.140 30.891 29.700 0.085 0.000 1.040 109 E HN 0.860 nan 8.360 nan 0.000 0.408 110 Y N -0.221 120.110 120.300 0.051 0.000 2.638 110 Y HA 0.606 5.156 4.550 -0.001 0.000 0.335 110 Y C -1.119 174.794 175.900 0.021 0.000 1.155 110 Y CA -1.415 56.708 58.100 0.039 0.000 1.046 110 Y CB 1.022 39.519 38.460 0.062 0.000 1.303 110 Y HN 0.271 nan 8.280 nan 0.000 0.460 111 R N 1.379 121.907 120.500 0.047 0.000 2.832 111 R HA 0.737 5.077 4.340 -0.001 0.000 0.271 111 R C -1.457 174.902 176.300 0.098 0.000 0.996 111 R CA -1.007 55.058 56.100 -0.058 0.000 0.977 111 R CB 2.332 32.580 30.300 -0.087 0.000 1.168 111 R HN 0.711 nan 8.270 nan 0.000 0.482 112 I N 1.424 122.014 120.570 0.033 0.000 2.336 112 I HA 0.263 4.433 4.170 -0.001 0.000 0.292 112 I C -0.082 175.991 176.117 -0.074 0.000 0.991 112 I CA -0.224 61.113 61.300 0.062 0.000 1.227 112 I CB 1.315 39.429 38.000 0.189 0.000 1.366 112 I HN 0.269 nan 8.210 nan 0.000 0.466 113 K N 7.173 127.526 120.400 -0.078 0.000 2.307 113 K HA 0.506 4.826 4.320 -0.001 0.000 0.263 113 K C -1.149 175.412 176.600 -0.064 0.000 0.973 113 K CA -0.635 55.599 56.287 -0.088 0.000 0.846 113 K CB 0.963 33.409 32.500 -0.090 0.000 1.100 113 K HN 0.444 nan 8.250 nan 0.000 0.438 114 I N 3.325 123.901 120.570 0.010 0.000 2.321 114 I HA 0.175 4.344 4.170 -0.001 0.000 0.291 114 I C -0.092 176.097 176.117 0.119 0.000 0.998 114 I CA -0.409 60.914 61.300 0.039 0.000 1.227 114 I CB 1.170 39.194 38.000 0.039 0.000 1.368 114 I HN 0.517 nan 8.210 nan 0.000 0.466 115 S N 7.478 123.174 115.700 -0.006 0.000 2.489 115 S HA 0.804 5.274 4.470 -0.001 0.000 0.291 115 S C -0.464 174.109 174.600 -0.045 0.000 1.151 115 S CA -0.463 57.694 58.200 -0.072 0.000 1.082 115 S CB 1.080 64.204 63.200 -0.127 0.000 1.019 115 S HN 0.472 nan 8.310 nan 0.000 0.492 116 F N -0.099 119.733 119.950 -0.197 0.000 2.713 116 F HA 0.746 5.272 4.527 -0.001 0.000 0.311 116 F C -1.027 174.720 175.800 -0.089 0.000 1.141 116 F CA -1.389 56.456 58.000 -0.259 0.000 0.939 116 F CB 1.262 39.945 39.000 -0.528 0.000 1.325 116 F HN 0.324 nan 8.300 nan 0.000 0.453 117 R N 1.279 121.801 120.500 0.037 0.000 2.686 117 R HA 0.794 5.134 4.340 -0.001 0.000 0.286 117 R C -1.918 174.486 176.300 0.173 0.000 0.969 117 R CA -1.289 54.833 56.100 0.037 0.000 0.898 117 R CB 2.753 33.036 30.300 -0.027 0.000 1.183 117 R HN 0.600 nan 8.270 nan 0.000 0.456 118 V N 2.926 122.980 119.914 0.235 0.000 2.444 118 V HA 0.228 4.348 4.120 -0.001 0.000 0.294 118 V C -0.043 176.144 176.094 0.156 0.000 1.022 118 V CA -0.691 61.750 62.300 0.235 0.000 0.850 118 V CB 1.616 33.645 31.823 0.344 0.000 0.992 118 V HN 0.785 nan 8.190 nan 0.000 0.426 119 N N 2.927 121.690 118.700 0.104 0.000 2.348 119 N HA 0.112 4.851 4.740 -0.001 0.000 0.183 119 N C 1.440 176.989 175.510 0.066 0.000 1.094 119 N CA 0.341 53.433 53.050 0.069 0.000 0.885 119 N CB 0.945 39.461 38.487 0.047 0.000 1.065 119 N HN 0.707 nan 8.380 nan 0.000 0.472 120 R N 0.393 120.939 120.500 0.077 0.000 2.716 120 R HA 0.111 4.450 4.340 -0.001 0.000 0.186 120 R C -0.591 175.752 176.300 0.073 0.000 0.830 120 R CA 0.239 56.379 56.100 0.066 0.000 1.059 120 R CB 0.783 31.117 30.300 0.056 0.000 1.531 120 R HN 0.174 nan 8.270 nan 0.000 0.633 121 E N 0.270 120.522 120.200 0.086 0.000 2.433 121 E HA 0.294 4.643 4.350 -0.001 0.000 0.278 121 E C -0.983 175.677 176.600 0.100 0.000 0.976 121 E CA -0.899 55.551 56.400 0.084 0.000 0.793 121 E CB 1.460 31.203 29.700 0.070 0.000 1.311 121 E HN 0.050 nan 8.360 nan 0.000 0.460 122 I N 1.571 122.195 120.570 0.090 0.000 2.710 122 I HA 0.071 4.240 4.170 -0.001 0.000 0.286 122 I C -0.491 175.684 176.117 0.098 0.000 1.181 122 I CA -0.157 61.199 61.300 0.094 0.000 1.430 122 I CB 0.710 38.752 38.000 0.069 0.000 1.367 122 I HN 0.301 nan 8.210 nan 0.000 0.577 123 V N 5.687 125.671 119.914 0.116 0.000 2.487 123 V HA 0.327 4.447 4.120 -0.001 0.000 0.298 123 V C 0.028 176.186 176.094 0.107 0.000 1.028 123 V CA -0.583 61.788 62.300 0.118 0.000 0.860 123 V CB 1.694 33.592 31.823 0.124 0.000 0.991 123 V HN 0.864 nan 8.190 nan 0.000 0.427 124 S N 2.413 118.161 115.700 0.080 0.000 2.593 124 S HA 0.732 5.201 4.470 -0.001 0.000 0.297 124 S C 0.786 175.409 174.600 0.039 0.000 1.112 124 S CA 0.057 58.291 58.200 0.056 0.000 1.043 124 S CB 1.569 64.790 63.200 0.036 0.000 1.054 124 S HN 2.305 nan 8.310 nan 0.000 0.516 125 G N 2.111 110.925 108.800 0.022 0.000 2.295 125 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.287 125 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.287 125 G C 0.027 174.888 174.900 -0.064 0.000 1.055 125 G CA 0.223 45.314 45.100 -0.014 0.000 0.922 125 G HN 0.779 nan 8.290 nan 0.000 0.503 126 M N -0.649 118.901 119.600 -0.082 0.000 2.249 126 M HA 0.307 4.786 4.480 -0.001 0.000 0.340 126 M C 0.609 176.675 176.300 -0.391 0.000 1.166 126 M CA 0.929 56.059 55.300 -0.282 0.000 1.115 126 M CB 0.822 33.195 32.600 -0.378 0.000 1.606 126 M HN 0.282 nan 8.290 nan 0.000 0.448 127 K N 2.240 122.300 120.400 -0.567 0.000 2.535 127 K HA 0.339 4.659 4.320 -0.001 0.000 0.251 127 K C -2.154 174.163 176.600 -0.470 0.000 0.942 127 K CA -0.667 55.372 56.287 -0.414 0.000 0.798 127 K CB 1.893 34.248 32.500 -0.242 0.000 1.267 127 K HN 0.558 nan 8.250 nan 0.000 0.434 128 Y N 5.220 125.293 120.300 -0.379 0.000 2.352 128 Y HA 0.560 5.110 4.550 -0.001 0.000 0.339 128 Y C -1.206 174.741 175.900 0.078 0.000 0.992 128 Y CA -0.854 57.180 58.100 -0.110 0.000 1.100 128 Y CB 0.848 39.309 38.460 0.001 0.000 1.192 128 Y HN 0.440 nan 8.280 nan 0.000 0.458 129 I N 6.182 126.429 120.570 -0.539 0.000 2.498 129 I HA 0.380 4.549 4.170 -0.001 0.000 0.290 129 I C -1.025 174.737 176.117 -0.592 0.000 1.032 129 I CA -0.818 60.204 61.300 -0.463 0.000 1.073 129 I CB 2.069 39.909 38.000 -0.267 0.000 1.251 129 I HN 0.497 nan 8.210 nan 0.000 0.426 130 Q N 5.085 124.630 119.800 -0.425 0.000 2.330 130 Q HA 0.450 4.790 4.340 -0.001 0.000 0.269 130 Q C -1.232 174.611 176.000 -0.262 0.000 1.022 130 Q CA -0.726 54.946 55.803 -0.218 0.000 0.796 130 Q CB 2.402 31.159 28.738 0.030 0.000 1.271 130 Q HN 0.555 nan 8.270 nan 0.000 0.450 131 H N 1.640 120.672 119.070 -0.064 0.000 2.476 131 H HA 0.311 4.866 4.556 -0.001 0.000 0.328 131 H C -0.521 174.808 175.328 0.001 0.000 1.073 131 H CA -0.359 55.656 56.048 -0.054 0.000 1.229 131 H CB 1.505 31.286 29.762 0.032 0.000 1.432 131 H HN 0.447 nan 8.280 nan 0.000 0.477 132 T N 4.214 118.765 114.554 -0.004 0.000 2.795 132 T HA 0.358 4.707 4.350 -0.001 0.000 0.282 132 T C -0.566 174.077 174.700 -0.095 0.000 0.980 132 T CA -0.505 61.615 62.100 0.033 0.000 1.012 132 T CB 0.458 69.328 68.868 0.003 0.000 0.936 132 T HN 0.331 nan 8.240 nan 0.000 0.457 133 Y N 1.054 121.379 120.300 0.042 0.000 2.499 133 Y HA 0.643 5.192 4.550 -0.001 0.000 0.347 133 Y C 0.368 176.297 175.900 0.048 0.000 0.987 133 Y CA -1.355 56.765 58.100 0.033 0.000 1.044 133 Y CB 1.802 40.255 38.460 -0.011 0.000 1.245 133 Y HN 0.425 nan 8.280 nan 0.000 0.461 134 R N 2.524 123.109 120.500 0.142 0.000 2.451 134 R HA 0.328 4.667 4.340 -0.001 0.000 0.307 134 R C -0.728 175.551 176.300 -0.035 0.000 0.965 134 R CA -0.646 55.419 56.100 -0.057 0.000 0.865 134 R CB 0.549 30.759 30.300 -0.151 0.000 1.174 134 R HN 0.641 nan 8.270 nan 0.000 0.455 135 K N 2.717 123.077 120.400 -0.067 0.000 3.077 135 K HA -0.212 4.107 4.320 -0.001 0.000 0.264 135 K C 0.469 177.073 176.600 0.006 0.000 1.008 135 K CA 1.139 57.401 56.287 -0.041 0.000 0.740 135 K CB -1.621 30.843 32.500 -0.060 0.000 1.273 135 K HN 1.192 nan 8.250 nan 0.000 0.477 136 G N -1.524 107.301 108.800 0.040 0.000 2.168 136 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.263 136 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.263 136 G C 0.158 175.187 174.900 0.216 0.000 0.977 136 G CA 0.305 45.447 45.100 0.069 0.000 0.659 136 G HN 0.288 nan 8.290 nan 0.000 0.533 137 V N 1.009 121.041 119.914 0.198 0.000 2.370 137 V HA 0.397 4.517 4.120 -0.001 0.000 0.283 137 V C 0.808 176.928 176.094 0.043 0.000 1.023 137 V CA -0.874 61.501 62.300 0.124 0.000 0.857 137 V CB 1.667 33.512 31.823 0.036 0.000 0.985 137 V HN 0.367 nan 8.190 nan 0.000 0.443 138 K N 4.278 124.582 120.400 -0.160 0.000 2.447 138 K HA 0.186 4.505 4.320 -0.001 0.000 0.281 138 K C 0.909 177.346 176.600 -0.271 0.000 1.031 138 K CA 0.079 56.002 56.287 -0.606 0.000 1.019 138 K CB 0.428 32.574 32.500 -0.591 0.000 0.918 138 K HN 0.803 nan 8.250 nan 0.000 0.476 139 I N -0.663 119.770 120.570 -0.229 0.000 4.187 139 I HA 0.368 4.537 4.170 -0.001 0.000 0.326 139 I C -0.242 175.817 176.117 -0.097 0.000 1.302 139 I CA -0.281 60.961 61.300 -0.097 0.000 1.196 139 I CB 0.608 38.610 38.000 0.002 0.000 1.095 139 I HN 0.390 nan 8.210 nan 0.000 0.411 140 D N 1.211 121.527 120.400 -0.141 0.000 2.663 140 D HA 0.410 5.050 4.640 -0.001 0.000 0.233 140 D C -1.635 174.571 176.300 -0.156 0.000 1.240 140 D CA -0.506 53.422 54.000 -0.120 0.000 0.774 140 D CB 2.364 43.114 40.800 -0.085 0.000 1.443 140 D HN 0.153 nan 8.370 nan 0.000 0.441 141 K N 1.291 121.583 120.400 -0.180 0.000 2.507 141 K HA 0.697 5.017 4.320 -0.001 0.000 0.251 141 K C -1.619 174.803 176.600 -0.296 0.000 0.943 141 K CA -0.436 55.667 56.287 -0.306 0.000 0.794 141 K CB 1.631 33.954 32.500 -0.295 0.000 1.188 141 K HN 0.391 nan 8.250 nan 0.000 0.428 142 T N 2.585 116.923 114.554 -0.359 0.000 2.881 142 T HA 0.324 4.673 4.350 -0.001 0.000 0.290 142 T C -1.544 172.821 174.700 -0.558 0.000 1.000 142 T CA -0.844 60.996 62.100 -0.434 0.000 0.978 142 T CB 1.393 70.011 68.868 -0.416 0.000 0.997 142 T HN 0.460 nan 8.240 nan 0.000 0.443 143 D N 1.639 121.701 120.400 -0.563 0.000 2.256 143 D HA 0.474 5.113 4.640 -0.001 0.000 0.246 143 D C -1.052 174.952 176.300 -0.493 0.000 1.042 143 D CA -0.193 53.552 54.000 -0.424 0.000 0.841 143 D CB 1.237 41.882 40.800 -0.257 0.000 1.223 143 D HN 0.443 nan 8.370 nan 0.000 0.470 144 Y N 0.826 121.100 120.300 -0.044 0.000 2.361 144 Y HA 0.320 4.870 4.550 -0.001 0.000 0.337 144 Y C 0.304 176.132 175.900 -0.120 0.000 0.965 144 Y CA -1.007 57.118 58.100 0.042 0.000 1.091 144 Y CB 1.556 40.182 38.460 0.278 0.000 1.182 144 Y HN 0.088 nan 8.280 nan 0.000 0.450 145 M N 3.754 123.393 119.600 0.065 0.000 2.146 145 M HA 0.158 4.638 4.480 -0.001 0.000 0.352 145 M C 0.435 176.679 176.300 -0.092 0.000 1.343 145 M CA 0.083 55.362 55.300 -0.035 0.000 1.115 145 M CB 1.212 33.816 32.600 0.008 0.000 1.657 145 M HN 0.748 nan 8.290 nan 0.000 0.471 146 V N 3.047 122.805 119.914 -0.261 0.000 2.492 146 V HA 0.403 4.523 4.120 -0.001 0.000 0.241 146 V C 1.166 177.361 176.094 0.169 0.000 1.041 146 V CA 1.212 63.347 62.300 -0.276 0.000 1.057 146 V CB -0.373 31.114 31.823 -0.559 0.000 0.711 146 V HN 1.052 nan 8.190 nan 0.000 0.468 147 G N -0.394 108.485 108.800 0.130 0.000 2.343 147 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.562 147 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.562 147 G C -0.622 174.404 174.900 0.210 0.000 1.269 147 G CA -0.256 44.940 45.100 0.159 0.000 1.011 147 G HN 0.230 nan 8.290 nan 0.000 0.498 148 S N 0.034 115.767 115.700 0.055 0.000 2.475 148 S HA 0.683 5.152 4.470 -0.001 0.000 0.281 148 S C -1.004 173.527 174.600 -0.115 0.000 1.198 148 S CA -0.032 58.192 58.200 0.041 0.000 1.063 148 S CB 0.676 63.867 63.200 -0.014 0.000 0.972 148 S HN 0.489 nan 8.310 nan 0.000 0.486 149 Y N 0.606 120.880 120.300 -0.044 0.000 2.391 149 Y HA 0.578 5.128 4.550 -0.001 0.000 0.341 149 Y C 0.766 176.662 175.900 -0.007 0.000 0.965 149 Y CA -0.834 57.200 58.100 -0.110 0.000 1.067 149 Y CB 1.855 40.174 38.460 -0.235 0.000 1.199 149 Y HN 0.767 nan 8.280 nan 0.000 0.450 150 G N 2.683 111.571 108.800 0.146 0.000 2.488 150 G HA2 0.560 4.519 3.960 -0.001 0.000 0.318 150 G HA3 0.560 4.519 3.960 -0.001 0.000 0.318 150 G C -2.877 172.200 174.900 0.296 0.000 1.188 150 G CA -1.904 43.304 45.100 0.181 0.000 0.944 150 G HN 0.302 nan 8.290 nan 0.000 0.495 151 P HA 0.268 nan 4.420 nan 0.000 0.271 151 P C -0.554 176.849 177.300 0.173 0.000 1.218 151 P CA -0.113 63.108 63.100 0.201 0.000 0.780 151 P CB 1.391 33.163 31.700 0.121 0.000 0.901 152 R N 1.141 121.705 120.500 0.107 0.000 2.663 152 R HA 0.505 4.845 4.340 -0.001 0.000 0.267 152 R C 0.922 177.165 176.300 -0.095 0.000 1.038 152 R CA -0.517 55.569 56.100 -0.024 0.000 0.886 152 R CB 1.177 31.376 30.300 -0.169 0.000 1.249 152 R HN 0.354 nan 8.270 nan 0.000 0.463 153 A N 2.077 124.838 122.820 -0.098 0.000 1.883 153 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 153 A C 0.085 177.576 177.584 -0.154 0.000 1.186 153 A CA 1.339 53.316 52.037 -0.101 0.000 0.624 153 A CB -0.457 18.497 19.000 -0.077 0.000 0.822 153 A HN 0.675 nan 8.150 nan 0.000 0.444 154 E N 0.744 120.812 120.200 -0.219 0.000 2.331 154 E HA 0.459 4.808 4.350 -0.001 0.000 0.272 154 E C -0.032 176.325 176.600 -0.406 0.000 1.036 154 E CA -0.119 56.124 56.400 -0.262 0.000 0.864 154 E CB 0.821 30.377 29.700 -0.239 0.000 1.035 154 E HN 0.265 nan 8.360 nan 0.000 0.408 155 S N 1.345 116.848 115.700 -0.329 0.000 2.579 155 S HA 0.143 4.613 4.470 -0.001 0.000 0.275 155 S C -0.434 173.870 174.600 -0.493 0.000 1.345 155 S CA -0.279 57.696 58.200 -0.375 0.000 1.031 155 S CB 0.090 63.135 63.200 -0.259 0.000 0.892 155 S HN 0.284 nan 8.310 nan 0.000 0.529 156 Y N 0.549 120.517 120.300 -0.554 0.000 2.403 156 Y HA 0.482 5.031 4.550 -0.001 0.000 0.323 156 Y C 0.705 176.218 175.900 -0.644 0.000 1.226 156 Y CA -0.564 57.147 58.100 -0.649 0.000 1.235 156 Y CB 1.288 39.090 38.460 -1.096 0.000 1.248 156 Y HN 0.503 nan 8.280 nan 0.000 0.489 157 S N 1.872 117.504 115.700 -0.113 0.000 2.538 157 S HA 0.508 4.978 4.470 -0.001 0.000 0.288 157 S C -1.778 172.966 174.600 0.240 0.000 1.108 157 S CA -0.691 57.521 58.200 0.020 0.000 0.971 157 S CB 1.268 64.463 63.200 -0.007 0.000 1.041 157 S HN 0.443 nan 8.310 nan 0.000 0.483 158 F N 3.160 123.219 119.950 0.183 0.000 2.507 158 F HA 0.736 5.262 4.527 -0.001 0.000 0.325 158 F C -1.790 174.041 175.800 0.052 0.000 1.116 158 F CA -0.984 57.129 58.000 0.189 0.000 0.930 158 F CB 0.633 39.792 39.000 0.264 0.000 1.146 158 F HN 0.393 nan 8.300 nan 0.000 0.447 159 L N 5.159 125.865 121.223 -0.862 0.000 2.322 159 L HA 0.488 4.827 4.340 -0.001 0.000 0.281 159 L C 0.324 176.554 176.870 -1.066 0.000 1.014 159 L CA -0.627 53.783 54.840 -0.717 0.000 0.815 159 L CB 2.097 43.944 42.059 -0.354 0.000 1.247 159 L HN 0.795 nan 8.230 nan 0.000 0.421 160 T N 0.602 114.750 114.554 -0.676 0.000 2.813 160 T HA 0.428 4.778 4.350 -0.001 0.000 0.297 160 T C -2.382 172.179 174.700 -0.232 0.000 1.036 160 T CA -1.481 60.345 62.100 -0.456 0.000 1.044 160 T CB 0.504 69.098 68.868 -0.457 0.000 0.993 160 T HN 0.240 nan 8.240 nan 0.000 0.535 161 P HA 0.157 nan 4.420 nan 0.000 0.269 161 P C -0.383 176.864 177.300 -0.089 0.000 1.217 161 P CA -0.548 62.530 63.100 -0.037 0.000 0.783 161 P CB 0.178 31.907 31.700 0.048 0.000 0.898 162 V N 2.812 122.674 119.914 -0.086 0.000 2.557 162 V HA 0.040 4.159 4.120 -0.001 0.000 0.301 162 V C 0.874 176.885 176.094 -0.137 0.000 1.026 162 V CA 0.858 63.090 62.300 -0.114 0.000 1.137 162 V CB -0.528 31.257 31.823 -0.063 0.000 0.917 162 V HN 0.664 nan 8.190 nan 0.000 0.484 163 E N 4.789 124.827 120.200 -0.270 0.000 2.423 163 E HA 0.528 4.878 4.350 -0.001 0.000 0.269 163 E C -1.092 175.382 176.600 -0.211 0.000 0.948 163 E CA -0.995 55.266 56.400 -0.231 0.000 0.802 163 E CB 2.197 31.774 29.700 -0.204 0.000 1.339 163 E HN 0.632 nan 8.360 nan 0.000 0.445 164 E N 0.148 120.312 120.200 -0.060 0.000 2.191 164 E HA 0.568 4.918 4.350 -0.001 0.000 0.274 164 E C -0.683 176.009 176.600 0.152 0.000 0.948 164 E CA -0.979 55.461 56.400 0.066 0.000 0.802 164 E CB 1.869 31.594 29.700 0.042 0.000 1.137 164 E HN 0.620 nan 8.360 nan 0.000 0.397 165 A N 4.197 127.168 122.820 0.252 0.000 2.483 165 A HA 0.246 4.566 4.320 -0.001 0.000 0.238 165 A C -2.173 175.441 177.584 0.049 0.000 1.070 165 A CA -0.970 51.172 52.037 0.174 0.000 0.770 165 A CB -0.358 18.684 19.000 0.069 0.000 1.008 165 A HN 0.346 nan 8.150 nan 0.000 0.497 166 P HA 0.168 nan 4.420 nan 0.000 0.269 166 P C -0.429 176.875 177.300 0.006 0.000 1.211 166 P CA 0.170 63.262 63.100 -0.013 0.000 0.781 166 P CB 0.401 32.079 31.700 -0.037 0.000 0.877 167 K N 0.770 121.178 120.400 0.014 0.000 2.498 167 K HA 0.612 4.932 4.320 -0.001 0.000 0.254 167 K C -1.073 175.537 176.600 0.015 0.000 0.933 167 K CA -0.494 55.798 56.287 0.008 0.000 0.806 167 K CB 1.724 34.226 32.500 0.003 0.000 1.301 167 K HN 0.758 nan 8.250 nan 0.000 0.432 168 G N 3.165 111.971 108.800 0.010 0.000 2.784 168 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.686 168 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.686 168 G C 0.248 175.159 174.900 0.018 0.000 1.156 168 G CA -0.107 45.001 45.100 0.013 0.000 0.757 168 G HN 0.663 nan 8.290 nan 0.000 0.642 169 M N 1.260 120.867 119.600 0.012 0.000 2.106 169 M HA -0.123 4.356 4.480 -0.001 0.000 0.259 169 M C 2.416 178.727 176.300 0.018 0.000 1.068 169 M CA 1.818 57.124 55.300 0.011 0.000 1.100 169 M CB -0.287 32.317 32.600 0.006 0.000 1.351 169 M HN 0.569 nan 8.290 nan 0.000 0.404 170 L N 0.286 121.521 121.223 0.019 0.000 2.191 170 L HA -0.099 4.240 4.340 -0.001 0.000 0.212 170 L C 2.501 179.396 176.870 0.043 0.000 1.103 170 L CA 1.895 56.748 54.840 0.022 0.000 0.769 170 L CB -1.529 40.542 42.059 0.019 0.000 0.908 170 L HN 0.374 nan 8.230 nan 0.000 0.438 171 A N -1.520 121.341 122.820 0.068 0.000 2.238 171 A HA 0.080 4.400 4.320 -0.001 0.000 0.210 171 A C 1.345 179.042 177.584 0.189 0.000 1.179 171 A CA -0.189 51.931 52.037 0.139 0.000 0.827 171 A CB -0.152 18.917 19.000 0.114 0.000 0.856 171 A HN 0.234 nan 8.150 nan 0.000 0.488 172 R N -0.797 119.765 120.500 0.103 0.000 2.707 172 R HA 0.491 4.831 4.340 -0.001 0.000 0.270 172 R C 0.798 177.138 176.300 0.067 0.000 1.083 172 R CA 0.857 57.015 56.100 0.097 0.000 1.182 172 R CB 0.319 30.641 30.300 0.037 0.000 1.084 172 R HN 0.527 nan 8.270 nan 0.000 0.528 173 G N -0.107 108.733 108.800 0.066 0.000 2.352 173 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.324 173 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.324 173 G C -1.122 173.784 174.900 0.011 0.000 1.249 173 G CA -0.877 44.214 45.100 -0.014 0.000 1.053 173 G HN 0.489 nan 8.290 nan 0.000 0.492 174 S N -0.180 115.458 115.700 -0.104 0.000 2.525 174 S HA 0.764 5.234 4.470 -0.001 0.000 0.278 174 S C -1.130 173.346 174.600 -0.207 0.000 1.234 174 S CA -0.100 58.068 58.200 -0.055 0.000 1.058 174 S CB 0.747 63.919 63.200 -0.047 0.000 0.983 174 S HN 0.517 nan 8.310 nan 0.000 0.495 175 Y N 0.610 120.904 120.300 -0.010 0.000 2.512 175 Y HA 0.474 5.023 4.550 -0.000 0.000 0.348 175 Y C 0.355 176.216 175.900 -0.065 0.000 0.990 175 Y CA -0.921 57.167 58.100 -0.020 0.000 1.033 175 Y CB 1.750 40.197 38.460 -0.022 0.000 1.259 175 Y HN 0.640 nan 8.280 nan 0.000 0.461 176 S N 2.773 118.526 115.700 0.087 0.000 2.537 176 S HA 0.854 5.323 4.470 -0.001 0.000 0.301 176 S C -1.005 173.548 174.600 -0.079 0.000 1.092 176 S CA -0.720 57.451 58.200 -0.048 0.000 1.048 176 S CB 1.232 64.388 63.200 -0.072 0.000 1.053 176 S HN 0.522 nan 8.310 nan 0.000 0.501 177 I N 1.562 121.916 120.570 -0.361 0.000 2.466 177 I HA 0.395 4.564 4.170 -0.001 0.000 0.289 177 I C -0.407 175.530 176.117 -0.300 0.000 1.026 177 I CA -0.731 60.307 61.300 -0.437 0.000 1.078 177 I CB 2.097 39.460 38.000 -1.061 0.000 1.249 177 I HN 0.577 nan 8.210 nan 0.000 0.429 178 K N 4.729 125.099 120.400 -0.049 0.000 2.281 178 K HA 0.477 4.797 4.320 -0.001 0.000 0.272 178 K C -0.633 175.942 176.600 -0.041 0.000 1.048 178 K CA -0.304 55.968 56.287 -0.025 0.000 0.898 178 K CB 1.714 34.227 32.500 0.022 0.000 1.128 178 K HN 0.495 nan 8.250 nan 0.000 0.460 179 S N 3.018 118.565 115.700 -0.255 0.000 2.525 179 S HA 0.514 4.984 4.470 -0.001 0.000 0.290 179 S C -0.459 173.844 174.600 -0.495 0.000 1.152 179 S CA -0.974 56.929 58.200 -0.496 0.000 1.072 179 S CB 0.997 63.614 63.200 -0.971 0.000 1.027 179 S HN 0.429 nan 8.310 nan 0.000 0.500 180 R N 1.501 121.850 120.500 -0.252 0.000 2.604 180 R HA 0.421 4.761 4.340 -0.001 0.000 0.281 180 R C -1.839 174.623 176.300 0.271 0.000 1.020 180 R CA -0.530 55.597 56.100 0.045 0.000 0.899 180 R CB 1.159 31.490 30.300 0.051 0.000 1.205 180 R HN 0.620 nan 8.270 nan 0.000 0.450 181 F N 0.894 121.041 119.950 0.328 0.000 2.449 181 F HA 0.527 5.054 4.527 -0.001 0.000 0.342 181 F C -0.103 175.838 175.800 0.235 0.000 1.127 181 F CA -0.052 58.144 58.000 0.327 0.000 0.975 181 F CB 1.862 41.108 39.000 0.410 0.000 1.146 181 F HN 0.526 nan 8.300 nan 0.000 0.444 182 T N 3.255 117.750 114.554 -0.099 0.000 2.618 182 T HA 0.614 4.964 4.350 -0.001 0.000 0.286 182 T C -1.682 172.965 174.700 -0.088 0.000 1.027 182 T CA -0.288 61.796 62.100 -0.027 0.000 1.063 182 T CB 1.319 70.153 68.868 -0.057 0.000 1.440 182 T HN 0.718 nan 8.240 nan 0.000 0.505 183 D N -0.932 119.438 120.400 -0.049 0.000 2.825 183 D HA 0.295 4.934 4.640 -0.001 0.000 0.327 183 D C -0.024 176.258 176.300 -0.030 0.000 1.277 183 D CA -0.345 53.643 54.000 -0.019 0.000 0.950 183 D CB -0.187 40.691 40.800 0.130 0.000 1.438 183 D HN 0.513 nan 8.370 nan 0.000 0.526 184 D N -1.378 119.016 120.400 -0.009 0.000 2.347 184 D HA -0.046 4.594 4.640 -0.001 0.000 0.215 184 D C 0.300 176.595 176.300 -0.008 0.000 0.976 184 D CA 0.525 54.517 54.000 -0.014 0.000 0.884 184 D CB -0.249 40.544 40.800 -0.011 0.000 0.915 184 D HN 0.259 nan 8.370 nan 0.000 0.526 185 D N 0.673 121.072 120.400 -0.001 0.000 2.340 185 D HA 0.007 4.647 4.640 -0.001 0.000 0.220 185 D C 0.391 176.674 176.300 -0.030 0.000 1.039 185 D CA 0.101 54.096 54.000 -0.007 0.000 0.866 185 D CB 0.045 40.849 40.800 0.007 0.000 0.913 185 D HN 0.268 nan 8.370 nan 0.000 0.523 186 K N -0.324 120.050 120.400 -0.044 0.000 3.160 186 K HA -0.126 4.193 4.320 -0.001 0.000 0.280 186 K C -0.357 176.189 176.600 -0.090 0.000 1.154 186 K CA 0.437 56.690 56.287 -0.056 0.000 0.822 186 K CB -2.229 30.249 32.500 -0.036 0.000 1.239 186 K HN 0.138 nan 8.250 nan 0.000 0.489 187 T N 1.428 115.889 114.554 -0.155 0.000 2.888 187 T HA -0.007 4.342 4.350 -0.001 0.000 0.301 187 T C 0.278 174.787 174.700 -0.317 0.000 1.001 187 T CA -0.210 61.728 62.100 -0.269 0.000 1.147 187 T CB 0.768 69.351 68.868 -0.474 0.000 0.931 187 T HN 0.087 nan 8.240 nan 0.000 0.541 188 D N 1.570 121.869 120.400 -0.168 0.000 2.508 188 D HA 0.022 4.661 4.640 -0.001 0.000 0.224 188 D C 1.235 177.541 176.300 0.009 0.000 1.171 188 D CA -0.161 53.818 54.000 -0.036 0.000 1.006 188 D CB -0.029 40.787 40.800 0.026 0.000 1.073 188 D HN 0.516 nan 8.370 nan 0.000 0.513 189 H N 1.851 121.047 119.070 0.209 0.000 2.353 189 H HA 0.067 4.622 4.556 -0.001 0.000 0.300 189 H C 0.390 175.854 175.328 0.226 0.000 1.090 189 H CA 0.743 56.927 56.048 0.226 0.000 1.327 189 H CB 0.399 30.357 29.762 0.327 0.000 1.383 189 H HN 0.291 nan 8.280 nan 0.000 0.508 190 L N -0.491 121.001 121.223 0.449 0.000 2.643 190 L HA 0.276 4.615 4.340 -0.001 0.000 0.256 190 L C -1.183 176.049 176.870 0.604 0.000 0.931 190 L CA -0.242 54.868 54.840 0.450 0.000 0.895 190 L CB 2.308 44.595 42.059 0.379 0.000 1.430 190 L HN -0.188 nan 8.230 nan 0.000 0.419 191 S N 2.800 118.809 115.700 0.516 0.000 2.502 191 S HA 0.866 5.335 4.470 -0.001 0.000 0.304 191 S C -1.700 173.250 174.600 0.582 0.000 1.097 191 S CA -0.423 58.036 58.200 0.431 0.000 1.045 191 S CB 1.176 64.508 63.200 0.219 0.000 1.019 191 S HN 0.633 nan 8.310 nan 0.000 0.481 192 W N 1.568 123.035 121.300 0.277 0.000 3.066 192 W HA 0.757 5.416 4.660 -0.001 0.000 0.330 192 W C -1.512 175.247 176.519 0.400 0.000 1.253 192 W CA -0.759 56.781 57.345 0.324 0.000 1.187 192 W CB 0.712 30.417 29.460 0.408 0.000 1.434 192 W HN 0.563 nan 8.180 nan 0.000 0.572 193 E N 2.640 123.144 120.200 0.507 0.000 2.234 193 E HA 0.545 4.894 4.350 -0.001 0.000 0.266 193 E C -0.992 175.957 176.600 0.582 0.000 0.877 193 E CA -0.756 55.846 56.400 0.337 0.000 0.758 193 E CB 1.642 31.428 29.700 0.142 0.000 1.170 193 E HN 0.593 nan 8.360 nan 0.000 0.415 194 W N 2.407 123.836 121.300 0.214 0.000 3.025 194 W HA 0.538 5.198 4.660 -0.000 0.000 0.343 194 W C -1.537 175.047 176.519 0.108 0.000 1.246 194 W CA -0.892 56.557 57.345 0.174 0.000 1.178 194 W CB 0.379 29.938 29.460 0.165 0.000 1.463 194 W HN 0.306 nan 8.180 nan 0.000 0.578 195 N N 1.225 120.034 118.700 0.181 0.000 2.238 195 N HA 0.592 5.332 4.740 -0.001 0.000 0.302 195 N C -1.880 173.727 175.510 0.161 0.000 1.072 195 N CA -0.620 52.459 53.050 0.048 0.000 0.792 195 N CB 2.881 41.401 38.487 0.055 0.000 1.425 195 N HN 0.327 nan 8.380 nan 0.000 0.478 196 L N 1.157 122.451 121.223 0.118 0.000 2.333 196 L HA 0.475 4.814 4.340 -0.001 0.000 0.280 196 L C -0.487 176.497 176.870 0.191 0.000 1.004 196 L CA -0.168 54.793 54.840 0.201 0.000 0.820 196 L CB 1.651 43.788 42.059 0.131 0.000 1.247 196 L HN 0.477 nan 8.230 nan 0.000 0.416 197 T N 5.707 120.362 114.554 0.168 0.000 2.788 197 T HA 0.520 4.870 4.350 -0.001 0.000 0.296 197 T C -0.126 174.635 174.700 0.103 0.000 1.009 197 T CA -0.378 61.803 62.100 0.135 0.000 0.949 197 T CB 0.571 69.496 68.868 0.096 0.000 0.946 197 T HN 0.200 nan 8.240 nan 0.000 0.453 198 I N 4.049 124.694 120.570 0.126 0.000 2.371 198 I HA 0.388 4.558 4.170 -0.001 0.000 0.290 198 I C 0.588 176.710 176.117 0.009 0.000 1.028 198 I CA -0.348 60.984 61.300 0.052 0.000 1.345 198 I CB 0.247 38.311 38.000 0.107 0.000 1.407 198 I HN 0.476 nan 8.210 nan 0.000 0.501 199 K N 4.560 124.917 120.400 -0.071 0.000 2.395 199 K HA 0.332 4.651 4.320 -0.001 0.000 0.247 199 K C 0.681 177.206 176.600 -0.125 0.000 0.973 199 K CA -0.921 55.319 56.287 -0.078 0.000 0.828 199 K CB 2.715 35.173 32.500 -0.070 0.000 1.272 199 K HN 0.332 nan 8.250 nan 0.000 0.439 200 K N 0.535 120.885 120.400 -0.083 0.000 2.147 200 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 200 K C -0.256 176.265 176.600 -0.131 0.000 1.049 200 K CA 1.691 57.927 56.287 -0.085 0.000 0.936 200 K CB 0.271 32.746 32.500 -0.041 0.000 0.722 200 K HN 0.455 nan 8.250 nan 0.000 0.446 201 D N -2.471 117.843 120.400 -0.143 0.000 2.579 201 D HA 0.143 4.782 4.640 -0.001 0.000 0.257 201 D C -0.790 175.410 176.300 -0.166 0.000 1.176 201 D CA -0.583 53.329 54.000 -0.147 0.000 0.914 201 D CB 0.486 41.281 40.800 -0.009 0.000 1.431 201 D HN -0.018 nan 8.370 nan 0.000 0.454 202 W N 0.000 121.315 121.300 0.024 0.000 2.388 202 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 202 W CA 0.000 57.360 57.345 0.025 0.000 1.226 202 W CB 0.000 29.471 29.460 0.019 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535