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 2jhv_1_A DATA FIRST_RESID 65 DATA SEQUENCE AMVPNVVVTG LTLVCSSAPG PLELDLTGDL ESFKKQSFVL KEGVEYRIKI DATA SEQUENCE SFRVNREIVS GMKYIQHTYR KGVKIDKTDY MVGSYGPRAA AYEFLTPVEE 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 0.000 177.599 177.584 0.024 0.000 1.274 65 A CA 0.000 52.055 52.037 0.030 0.000 0.836 65 A CB 0.000 19.017 19.000 0.029 0.000 0.831 66 M N -0.054 119.558 119.600 0.019 0.000 2.700 66 M HA 0.190 4.672 4.480 0.004 0.000 0.249 66 M C -0.163 176.148 176.300 0.019 0.000 1.082 66 M CA 1.088 56.398 55.300 0.018 0.000 1.077 66 M CB -0.594 32.014 32.600 0.013 0.000 1.477 66 M HN 0.196 nan 8.290 nan 0.000 0.529 67 V N 2.900 122.827 119.914 0.022 0.000 2.326 67 V HA 0.387 4.509 4.120 0.004 0.000 0.281 67 V C -2.109 174.007 176.094 0.036 0.000 1.015 67 V CA -1.605 60.709 62.300 0.024 0.000 0.823 67 V CB 0.849 32.682 31.823 0.018 0.000 1.009 67 V HN 0.175 nan 8.190 nan 0.000 0.436 68 P HA 0.186 nan 4.420 nan 0.000 0.270 68 P C 0.831 178.168 177.300 0.062 0.000 1.223 68 P CA -0.165 62.972 63.100 0.061 0.000 0.785 68 P CB 0.744 32.489 31.700 0.075 0.000 0.923 69 N N 0.877 119.622 118.700 0.075 0.000 2.043 69 N HA -0.094 4.648 4.740 0.004 0.000 0.193 69 N C -0.173 175.378 175.510 0.068 0.000 1.037 69 N CA 1.218 54.313 53.050 0.076 0.000 0.851 69 N CB -0.157 38.383 38.487 0.089 0.000 1.027 69 N HN 0.147 nan 8.380 nan 0.000 0.422 70 V N 0.841 120.783 119.914 0.047 0.000 2.459 70 V HA 0.468 4.590 4.120 0.004 0.000 0.295 70 V C -0.669 175.441 176.094 0.028 0.000 1.029 70 V CA -0.823 61.468 62.300 -0.015 0.000 0.874 70 V CB 1.808 33.437 31.823 -0.325 0.000 0.985 70 V HN -0.095 nan 8.190 nan 0.000 0.438 71 V N 5.302 125.234 119.914 0.031 0.000 2.447 71 V HA 0.311 4.434 4.120 0.004 0.000 0.292 71 V C -0.183 175.899 176.094 -0.019 0.000 1.021 71 V CA -0.645 61.665 62.300 0.017 0.000 0.850 71 V CB 1.922 33.749 31.823 0.007 0.000 1.005 71 V HN 0.623 nan 8.190 nan 0.000 0.426 72 V N 4.700 124.575 119.914 -0.064 0.000 2.470 72 V HA 0.188 4.310 4.120 0.004 0.000 0.276 72 V C 1.446 177.423 176.094 -0.195 0.000 1.040 72 V CA 0.897 63.081 62.300 -0.193 0.000 1.008 72 V CB 1.037 32.700 31.823 -0.266 0.000 0.990 72 V HN 1.067 nan 8.190 nan 0.000 0.477 73 T N 0.704 115.138 114.554 -0.200 0.000 2.969 73 T HA 0.417 4.770 4.350 0.004 0.000 0.250 73 T C 0.677 175.252 174.700 -0.209 0.000 1.021 73 T CA 0.464 62.461 62.100 -0.172 0.000 1.003 73 T CB 0.695 69.486 68.868 -0.128 0.000 1.040 73 T HN 0.999 nan 8.240 nan 0.000 0.492 74 G N 0.800 109.440 108.800 -0.267 0.000 2.733 74 G HA2 0.564 4.527 3.960 0.004 0.000 0.297 74 G HA3 0.564 4.527 3.960 0.004 0.000 0.297 74 G C -2.183 172.534 174.900 -0.306 0.000 1.452 74 G CA -0.869 44.073 45.100 -0.264 0.000 0.940 74 G HN 0.465 nan 8.290 nan 0.000 0.547 75 L N 1.004 122.027 121.223 -0.334 0.000 2.346 75 L HA 0.929 5.271 4.340 0.004 0.000 0.274 75 L C -0.625 176.091 176.870 -0.258 0.000 1.007 75 L CA -0.455 54.224 54.840 -0.269 0.000 0.818 75 L CB 2.368 44.254 42.059 -0.288 0.000 1.284 75 L HN 0.523 nan 8.230 nan 0.000 0.424 76 T N 5.256 119.676 114.554 -0.223 0.000 2.928 76 T HA 0.433 4.786 4.350 0.004 0.000 0.296 76 T C -0.536 174.035 174.700 -0.215 0.000 1.000 76 T CA -0.437 61.520 62.100 -0.237 0.000 0.989 76 T CB 1.414 70.172 68.868 -0.183 0.000 1.005 76 T HN 0.415 nan 8.240 nan 0.000 0.442 77 L N 3.180 124.210 121.223 -0.321 0.000 2.315 77 L HA 0.388 4.730 4.340 0.004 0.000 0.283 77 L C -0.058 176.745 176.870 -0.112 0.000 1.089 77 L CA -0.780 53.959 54.840 -0.169 0.000 0.833 77 L CB 0.611 42.501 42.059 -0.283 0.000 1.170 77 L HN 0.358 nan 8.230 nan 0.000 0.442 78 V N 3.583 123.496 119.914 -0.001 0.000 2.339 78 V HA 0.108 4.230 4.120 0.004 0.000 0.261 78 V C 0.035 176.168 176.094 0.064 0.000 1.058 78 V CA -0.221 62.073 62.300 -0.011 0.000 0.897 78 V CB 1.061 32.863 31.823 -0.036 0.000 1.052 78 V HN 0.865 nan 8.190 nan 0.000 0.480 79 C N 4.539 123.854 119.300 0.025 0.000 2.407 79 C HA 0.390 4.852 4.460 0.004 0.000 0.328 79 C C 1.795 176.778 174.990 -0.011 0.000 1.137 79 C CA -0.254 58.803 59.018 0.066 0.000 1.390 79 C CB 0.716 28.519 27.740 0.105 0.000 1.989 79 C HN 0.943 nan 8.230 nan 0.000 0.432 80 S N 2.469 118.170 115.700 0.002 0.000 2.370 80 S HA -0.162 4.311 4.470 0.004 0.000 0.226 80 S C 1.890 176.448 174.600 -0.071 0.000 1.033 80 S CA 2.106 60.285 58.200 -0.034 0.000 1.011 80 S CB -0.063 63.131 63.200 -0.009 0.000 0.852 80 S HN 0.947 nan 8.310 nan 0.000 0.457 81 S N 1.873 117.559 115.700 -0.023 0.000 2.474 81 S HA 0.238 4.711 4.470 0.004 0.000 0.235 81 S C 0.931 175.249 174.600 -0.471 0.000 0.997 81 S CA 0.398 58.559 58.200 -0.065 0.000 0.949 81 S CB -0.391 62.932 63.200 0.206 0.000 0.766 81 S HN 0.599 nan 8.310 nan 0.000 0.517 82 A N 3.524 125.983 122.820 -0.602 0.000 2.524 82 A HA 0.353 4.675 4.320 0.004 0.000 0.250 82 A C -0.451 176.720 177.584 -0.688 0.000 1.078 82 A CA -1.160 50.256 52.037 -1.035 0.000 0.761 82 A CB 0.129 18.804 19.000 -0.543 0.000 1.012 82 A HN 0.242 nan 8.150 nan 0.000 0.500 83 P HA 0.075 nan 4.420 nan 0.000 0.231 83 P C 0.716 177.861 177.300 -0.258 0.000 1.168 83 P CA 1.386 64.233 63.100 -0.422 0.000 0.779 83 P CB 0.371 31.835 31.700 -0.393 0.000 0.844 84 G N 0.563 109.217 108.800 -0.244 0.000 2.949 84 G HA2 0.564 4.527 3.960 0.004 0.000 0.285 84 G HA3 0.564 4.527 3.960 0.004 0.000 0.285 84 G C -2.990 171.822 174.900 -0.146 0.000 1.395 84 G CA -1.218 43.795 45.100 -0.145 0.000 0.901 84 G HN -0.131 nan 8.290 nan 0.000 0.519 85 P HA 0.396 nan 4.420 nan 0.000 0.278 85 P C -0.840 176.360 177.300 -0.168 0.000 1.238 85 P CA -0.246 62.779 63.100 -0.126 0.000 0.794 85 P CB 1.566 33.215 31.700 -0.086 0.000 0.955 86 L N 2.131 123.173 121.223 -0.303 0.000 2.594 86 L HA 0.380 4.722 4.340 0.004 0.000 0.245 86 L C -0.032 176.423 176.870 -0.691 0.000 1.460 86 L CA -0.080 54.340 54.840 -0.699 0.000 0.865 86 L CB 0.446 42.016 42.059 -0.815 0.000 1.131 86 L HN 0.302 nan 8.230 nan 0.000 0.506 87 E N 1.806 121.838 120.200 -0.280 0.000 2.234 87 E HA 0.592 4.944 4.350 0.004 0.000 0.266 87 E C -1.046 175.555 176.600 0.003 0.000 0.877 87 E CA -0.539 55.771 56.400 -0.150 0.000 0.758 87 E CB 2.901 32.526 29.700 -0.124 0.000 1.170 87 E HN 0.254 nan 8.360 nan 0.000 0.415 88 L N 2.358 123.507 121.223 -0.123 0.000 2.287 88 L HA 0.339 4.681 4.340 0.004 0.000 0.287 88 L C -0.331 176.401 176.870 -0.230 0.000 1.022 88 L CA -0.931 53.716 54.840 -0.321 0.000 0.814 88 L CB 1.060 42.647 42.059 -0.788 0.000 1.217 88 L HN 0.522 nan 8.230 nan 0.000 0.420 89 D N 3.791 124.142 120.400 -0.083 0.000 2.338 89 D HA 0.126 4.769 4.640 0.004 0.000 0.255 89 D C 0.638 176.970 176.300 0.053 0.000 1.237 89 D CA 0.148 54.127 54.000 -0.034 0.000 0.883 89 D CB 1.056 41.859 40.800 0.005 0.000 1.087 89 D HN 0.404 nan 8.370 nan 0.000 0.485 90 L N 2.997 124.169 121.223 -0.086 0.000 2.592 90 L HA 0.034 4.376 4.340 0.004 0.000 0.227 90 L C 2.055 178.883 176.870 -0.070 0.000 1.127 90 L CA 0.306 55.081 54.840 -0.109 0.000 0.884 90 L CB -0.123 41.675 42.059 -0.435 0.000 1.065 90 L HN 0.447 nan 8.230 nan 0.000 0.457 91 T N -3.672 110.855 114.554 -0.046 0.000 3.100 91 T HA 0.127 4.479 4.350 0.004 0.000 0.253 91 T C 1.055 175.747 174.700 -0.014 0.000 1.118 91 T CA 0.352 62.433 62.100 -0.031 0.000 1.058 91 T CB 0.106 68.953 68.868 -0.034 0.000 0.953 91 T HN 0.242 nan 8.240 nan 0.000 0.515 92 G N 0.647 109.448 108.800 0.001 0.000 2.641 92 G HA2 0.423 4.385 3.960 0.004 0.000 0.239 92 G HA3 0.423 4.385 3.960 0.004 0.000 0.239 92 G C -1.135 173.724 174.900 -0.068 0.000 1.402 92 G CA -0.601 44.493 45.100 -0.010 0.000 1.046 92 G HN 0.282 nan 8.290 nan 0.000 0.565 93 D N -0.022 120.310 120.400 -0.112 0.000 2.352 93 D HA 0.151 4.793 4.640 0.004 0.000 0.245 93 D C 1.519 177.560 176.300 -0.431 0.000 1.224 93 D CA -0.180 53.712 54.000 -0.180 0.000 0.879 93 D CB 0.626 41.351 40.800 -0.125 0.000 1.057 93 D HN 0.146 nan 8.370 nan 0.000 0.491 94 L N 2.853 123.837 121.223 -0.399 0.000 2.313 94 L HA -0.010 4.332 4.340 0.004 0.000 0.214 94 L C 1.945 178.453 176.870 -0.603 0.000 1.119 94 L CA 0.489 54.934 54.840 -0.658 0.000 0.809 94 L CB -0.124 41.860 42.059 -0.125 0.000 0.933 94 L HN 0.409 nan 8.230 nan 0.000 0.449 95 E N 0.109 120.121 120.200 -0.313 0.000 2.274 95 E HA -0.124 4.228 4.350 0.004 0.000 0.194 95 E C 2.179 178.692 176.600 -0.145 0.000 0.996 95 E CA 0.776 57.082 56.400 -0.157 0.000 0.840 95 E CB 0.160 29.810 29.700 -0.084 0.000 0.772 95 E HN 0.242 nan 8.360 nan 0.000 0.491 96 S N -0.022 115.535 115.700 -0.238 0.000 2.382 96 S HA -0.108 4.364 4.470 0.004 0.000 0.228 96 S C 1.253 175.900 174.600 0.078 0.000 1.027 96 S CA 0.774 58.921 58.200 -0.089 0.000 0.991 96 S CB -0.334 62.815 63.200 -0.086 0.000 0.823 96 S HN 0.323 nan 8.310 nan 0.000 0.469 97 F N 2.007 121.998 119.950 0.067 0.000 2.307 97 F HA -0.001 4.528 4.527 0.004 0.000 0.301 97 F C 1.981 177.828 175.800 0.078 0.000 1.076 97 F CA 0.312 58.359 58.000 0.079 0.000 1.383 97 F CB -0.776 38.330 39.000 0.177 0.000 1.055 97 F HN 0.200 nan 8.300 nan 0.000 0.526 98 K N -0.008 120.533 120.400 0.235 0.000 2.228 98 K HA -0.056 4.267 4.320 0.004 0.000 0.202 98 K C 1.527 178.179 176.600 0.086 0.000 1.051 98 K CA 0.672 57.043 56.287 0.141 0.000 0.960 98 K CB -0.002 32.548 32.500 0.083 0.000 0.743 98 K HN 0.029 nan 8.250 nan 0.000 0.458 99 K N 1.052 121.498 120.400 0.076 0.000 2.417 99 K HA 0.109 4.431 4.320 0.004 0.000 0.196 99 K C 0.393 177.030 176.600 0.062 0.000 1.023 99 K CA 0.356 56.675 56.287 0.054 0.000 1.122 99 K CB 0.433 32.956 32.500 0.038 0.000 0.850 99 K HN 0.236 nan 8.250 nan 0.000 0.521 100 Q N -0.338 119.512 119.800 0.083 0.000 2.194 100 Q HA 0.407 4.749 4.340 0.004 0.000 0.245 100 Q C -0.717 175.292 176.000 0.015 0.000 0.993 100 Q CA -0.476 55.360 55.803 0.054 0.000 0.930 100 Q CB 1.983 30.759 28.738 0.064 0.000 1.238 100 Q HN -0.108 nan 8.270 nan 0.000 0.486 101 S N -0.278 115.404 115.700 -0.030 0.000 2.537 101 S HA 0.603 5.075 4.470 0.004 0.000 0.270 101 S C -1.837 172.737 174.600 -0.044 0.000 1.142 101 S CA -0.632 57.547 58.200 -0.034 0.000 0.870 101 S CB 0.558 63.792 63.200 0.057 0.000 1.112 101 S HN 0.363 nan 8.310 nan 0.000 0.466 102 F N 2.195 122.254 119.950 0.183 0.000 2.408 102 F HA 0.517 5.047 4.527 0.004 0.000 0.344 102 F C 0.330 176.206 175.800 0.127 0.000 1.112 102 F CA -1.014 57.074 58.000 0.146 0.000 1.096 102 F CB 1.186 40.278 39.000 0.155 0.000 1.129 102 F HN 0.171 nan 8.300 nan 0.000 0.486 103 V N 5.184 125.299 119.914 0.335 0.000 2.439 103 V HA 0.439 4.562 4.120 0.004 0.000 0.282 103 V C -0.026 176.187 176.094 0.199 0.000 1.039 103 V CA -0.686 61.742 62.300 0.213 0.000 0.913 103 V CB 1.458 33.397 31.823 0.194 0.000 0.983 103 V HN 0.511 nan 8.190 nan 0.000 0.460 104 L N 4.191 125.409 121.223 -0.008 0.000 2.386 104 L HA 0.549 4.891 4.340 0.004 0.000 0.271 104 L C -0.024 176.518 176.870 -0.547 0.000 0.993 104 L CA -0.738 53.957 54.840 -0.241 0.000 0.819 104 L CB 2.110 44.071 42.059 -0.163 0.000 1.294 104 L HN 0.557 nan 8.230 nan 0.000 0.414 105 K N 3.186 122.858 120.400 -1.212 0.000 2.368 105 K HA 0.102 4.424 4.320 0.004 0.000 0.282 105 K C 0.065 176.409 176.600 -0.427 0.000 1.035 105 K CA -0.363 55.357 56.287 -0.945 0.000 0.973 105 K CB 0.728 32.354 32.500 -1.456 0.000 0.957 105 K HN 0.680 nan 8.250 nan 0.000 0.474 106 E N 2.996 123.042 120.200 -0.256 0.000 2.481 106 E HA -0.009 4.343 4.350 0.004 0.000 0.263 106 E C 0.679 177.237 176.600 -0.071 0.000 0.992 106 E CA 0.397 56.728 56.400 -0.116 0.000 0.938 106 E CB 0.207 29.863 29.700 -0.074 0.000 0.933 106 E HN 0.836 nan 8.360 nan 0.000 0.453 107 G N 1.652 110.444 108.800 -0.013 0.000 2.220 107 G HA2 -0.357 3.606 3.960 0.004 0.000 0.269 107 G HA3 -0.357 3.606 3.960 0.004 0.000 0.269 107 G C 0.414 175.349 174.900 0.058 0.000 0.977 107 G CA 0.323 45.436 45.100 0.022 0.000 0.634 107 G HN 1.194 nan 8.290 nan 0.000 0.539 108 V N -1.925 118.033 119.914 0.073 0.000 2.881 108 V HA 0.660 4.783 4.120 0.004 0.000 0.303 108 V C 0.442 176.670 176.094 0.224 0.000 1.070 108 V CA -0.856 61.537 62.300 0.154 0.000 1.074 108 V CB 1.414 33.376 31.823 0.232 0.000 1.012 108 V HN 0.323 nan 8.190 nan 0.000 0.482 109 E N 2.656 122.979 120.200 0.204 0.000 2.283 109 E HA 0.546 4.898 4.350 0.004 0.000 0.278 109 E C -1.193 175.578 176.600 0.285 0.000 1.027 109 E CA -0.244 56.259 56.400 0.171 0.000 0.843 109 E CB 1.521 31.272 29.700 0.085 0.000 1.062 109 E HN 0.857 nan 8.360 nan 0.000 0.401 110 Y N -0.342 119.985 120.300 0.044 0.000 2.670 110 Y HA 0.605 5.157 4.550 0.004 0.000 0.334 110 Y C -1.062 174.843 175.900 0.008 0.000 1.185 110 Y CA -1.374 56.744 58.100 0.031 0.000 1.053 110 Y CB 1.114 39.607 38.460 0.055 0.000 1.298 110 Y HN 0.258 nan 8.280 nan 0.000 0.459 111 R N 1.276 121.813 120.500 0.063 0.000 2.803 111 R HA 0.696 5.038 4.340 0.004 0.000 0.276 111 R C -1.467 174.882 176.300 0.082 0.000 0.978 111 R CA -1.082 54.984 56.100 -0.056 0.000 0.939 111 R CB 2.579 32.818 30.300 -0.100 0.000 1.179 111 R HN 0.719 nan 8.270 nan 0.000 0.472 112 I N 1.703 122.273 120.570 -0.001 0.000 2.331 112 I HA 0.241 4.413 4.170 0.004 0.000 0.292 112 I C 0.027 176.064 176.117 -0.133 0.000 0.998 112 I CA -0.196 61.115 61.300 0.018 0.000 1.267 112 I CB 1.185 39.261 38.000 0.126 0.000 1.386 112 I HN 0.262 nan 8.210 nan 0.000 0.476 113 K N 7.131 127.459 120.400 -0.119 0.000 2.307 113 K HA 0.520 4.842 4.320 0.004 0.000 0.263 113 K C -1.139 175.394 176.600 -0.113 0.000 0.973 113 K CA -0.589 55.617 56.287 -0.134 0.000 0.846 113 K CB 0.926 33.355 32.500 -0.118 0.000 1.100 113 K HN 0.452 nan 8.250 nan 0.000 0.438 114 I N 3.355 123.892 120.570 -0.055 0.000 2.321 114 I HA 0.187 4.359 4.170 0.004 0.000 0.291 114 I C -0.217 175.923 176.117 0.039 0.000 0.998 114 I CA -0.448 60.829 61.300 -0.038 0.000 1.227 114 I CB 1.348 39.321 38.000 -0.046 0.000 1.368 114 I HN 0.554 nan 8.210 nan 0.000 0.466 115 S N 7.528 123.188 115.700 -0.066 0.000 2.480 115 S HA 0.770 5.242 4.470 0.004 0.000 0.286 115 S C -0.490 174.064 174.600 -0.076 0.000 1.180 115 S CA -0.476 57.670 58.200 -0.090 0.000 1.075 115 S CB 0.992 64.106 63.200 -0.143 0.000 0.996 115 S HN 0.469 nan 8.310 nan 0.000 0.487 116 F N 0.101 119.927 119.950 -0.207 0.000 2.654 116 F HA 0.713 5.243 4.527 0.004 0.000 0.308 116 F C -0.938 174.820 175.800 -0.069 0.000 1.108 116 F CA -1.300 56.564 58.000 -0.227 0.000 0.957 116 F CB 1.256 40.011 39.000 -0.408 0.000 1.309 116 F HN 0.312 nan 8.300 nan 0.000 0.446 117 R N 1.708 122.211 120.500 0.005 0.000 2.711 117 R HA 0.821 5.164 4.340 0.004 0.000 0.284 117 R C -1.724 174.670 176.300 0.157 0.000 0.968 117 R CA -1.379 54.720 56.100 -0.002 0.000 0.924 117 R CB 2.667 32.948 30.300 -0.031 0.000 1.162 117 R HN 0.602 nan 8.270 nan 0.000 0.465 118 V N 2.718 122.750 119.914 0.197 0.000 2.444 118 V HA 0.205 4.327 4.120 0.004 0.000 0.294 118 V C 0.031 176.205 176.094 0.133 0.000 1.022 118 V CA -0.678 61.749 62.300 0.212 0.000 0.850 118 V CB 1.604 33.628 31.823 0.335 0.000 0.992 118 V HN 0.783 nan 8.190 nan 0.000 0.426 119 N N 2.827 121.582 118.700 0.092 0.000 2.294 119 N HA 0.151 4.893 4.740 0.004 0.000 0.186 119 N C 1.359 176.905 175.510 0.059 0.000 1.107 119 N CA 0.258 53.343 53.050 0.059 0.000 0.884 119 N CB 1.127 39.639 38.487 0.041 0.000 1.030 119 N HN 0.650 nan 8.380 nan 0.000 0.482 120 R N 0.208 120.752 120.500 0.073 0.000 2.871 120 R HA 0.098 4.440 4.340 0.004 0.000 0.176 120 R C -0.684 175.659 176.300 0.071 0.000 0.830 120 R CA 0.295 56.433 56.100 0.064 0.000 1.160 120 R CB 0.810 31.144 30.300 0.056 0.000 1.614 120 R HN 0.190 nan 8.270 nan 0.000 0.596 121 E N 0.161 120.411 120.200 0.084 0.000 2.429 121 E HA 0.325 4.677 4.350 0.004 0.000 0.276 121 E C -0.810 175.849 176.600 0.099 0.000 0.953 121 E CA -0.876 55.573 56.400 0.082 0.000 0.787 121 E CB 1.624 31.365 29.700 0.068 0.000 1.307 121 E HN -0.003 nan 8.360 nan 0.000 0.458 122 I N 1.501 122.124 120.570 0.088 0.000 2.710 122 I HA 0.039 4.212 4.170 0.004 0.000 0.286 122 I C -0.431 175.745 176.117 0.098 0.000 1.181 122 I CA -0.198 61.158 61.300 0.093 0.000 1.430 122 I CB 0.572 38.610 38.000 0.063 0.000 1.367 122 I HN 0.306 nan 8.210 nan 0.000 0.577 123 V N 6.038 126.025 119.914 0.121 0.000 2.409 123 V HA 0.283 4.405 4.120 0.004 0.000 0.291 123 V C 0.145 176.301 176.094 0.103 0.000 1.020 123 V CA -0.415 61.958 62.300 0.123 0.000 0.848 123 V CB 1.753 33.657 31.823 0.136 0.000 0.990 123 V HN 0.882 nan 8.190 nan 0.000 0.430 124 S N 3.177 118.919 115.700 0.070 0.000 2.537 124 S HA 0.740 5.212 4.470 0.004 0.000 0.301 124 S C 0.718 175.330 174.600 0.021 0.000 1.092 124 S CA 0.201 58.423 58.200 0.036 0.000 1.048 124 S CB 1.655 64.866 63.200 0.017 0.000 1.053 124 S HN 2.266 nan 8.310 nan 0.000 0.501 125 G N 2.290 111.088 108.800 -0.004 0.000 2.198 125 G HA2 -0.230 3.732 3.960 0.004 0.000 0.257 125 G HA3 -0.230 3.732 3.960 0.004 0.000 0.257 125 G C 0.020 174.873 174.900 -0.079 0.000 1.042 125 G CA 0.250 45.329 45.100 -0.035 0.000 0.791 125 G HN 0.791 nan 8.290 nan 0.000 0.502 126 M N -0.411 119.131 119.600 -0.097 0.000 2.252 126 M HA 0.348 4.830 4.480 0.004 0.000 0.333 126 M C 0.614 176.687 176.300 -0.378 0.000 1.111 126 M CA 0.873 56.001 55.300 -0.286 0.000 1.140 126 M CB 0.831 33.210 32.600 -0.367 0.000 1.538 126 M HN 0.228 nan 8.290 nan 0.000 0.448 127 K N 2.430 122.500 120.400 -0.550 0.000 2.535 127 K HA 0.273 4.595 4.320 0.004 0.000 0.251 127 K C -2.167 174.212 176.600 -0.368 0.000 0.942 127 K CA -0.650 55.422 56.287 -0.358 0.000 0.798 127 K CB 1.800 34.171 32.500 -0.215 0.000 1.267 127 K HN 0.566 nan 8.250 nan 0.000 0.434 128 Y N 5.154 125.313 120.300 -0.235 0.000 2.330 128 Y HA 0.541 5.093 4.550 0.003 0.000 0.336 128 Y C -1.099 174.889 175.900 0.146 0.000 1.036 128 Y CA -0.755 57.388 58.100 0.072 0.000 1.125 128 Y CB 0.784 39.412 38.460 0.279 0.000 1.194 128 Y HN 0.442 nan 8.280 nan 0.000 0.469 129 I N 6.320 126.602 120.570 -0.480 0.000 2.466 129 I HA 0.348 4.520 4.170 0.004 0.000 0.289 129 I C -0.909 174.853 176.117 -0.592 0.000 1.026 129 I CA -0.663 60.373 61.300 -0.440 0.000 1.078 129 I CB 1.854 39.703 38.000 -0.251 0.000 1.249 129 I HN 0.507 nan 8.210 nan 0.000 0.429 130 Q N 5.084 124.608 119.800 -0.459 0.000 2.312 130 Q HA 0.501 4.843 4.340 0.004 0.000 0.263 130 Q C -1.169 174.596 176.000 -0.392 0.000 0.995 130 Q CA -0.843 54.797 55.803 -0.272 0.000 0.853 130 Q CB 2.505 31.238 28.738 -0.007 0.000 1.300 130 Q HN 0.538 nan 8.270 nan 0.000 0.448 131 H N 1.052 120.086 119.070 -0.060 0.000 2.469 131 H HA 0.379 4.938 4.556 0.004 0.000 0.342 131 H C -0.660 174.630 175.328 -0.062 0.000 1.115 131 H CA -0.437 55.568 56.048 -0.073 0.000 1.204 131 H CB 1.858 31.631 29.762 0.019 0.000 1.492 131 H HN 0.477 nan 8.280 nan 0.000 0.499 132 T N 3.759 118.247 114.554 -0.110 0.000 2.797 132 T HA 0.353 4.705 4.350 0.004 0.000 0.279 132 T C -0.555 173.969 174.700 -0.293 0.000 0.991 132 T CA -0.621 61.438 62.100 -0.069 0.000 0.979 132 T CB 0.456 69.296 68.868 -0.046 0.000 0.943 132 T HN 0.301 nan 8.240 nan 0.000 0.444 133 Y N 1.307 121.635 120.300 0.045 0.000 2.487 133 Y HA 0.658 5.210 4.550 0.004 0.000 0.337 133 Y C 0.598 176.539 175.900 0.068 0.000 1.076 133 Y CA -1.303 56.821 58.100 0.040 0.000 1.115 133 Y CB 1.476 39.931 38.460 -0.008 0.000 1.235 133 Y HN 0.401 nan 8.280 nan 0.000 0.468 134 R N 2.375 122.947 120.500 0.120 0.000 2.513 134 R HA 0.305 4.647 4.340 0.004 0.000 0.301 134 R C -0.709 175.574 176.300 -0.029 0.000 0.968 134 R CA -0.669 55.394 56.100 -0.061 0.000 0.872 134 R CB 0.630 30.835 30.300 -0.158 0.000 1.177 134 R HN 0.663 nan 8.270 nan 0.000 0.444 135 K N 2.713 123.077 120.400 -0.060 0.000 3.156 135 K HA -0.219 4.104 4.320 0.004 0.000 0.266 135 K C 0.419 177.027 176.600 0.012 0.000 0.966 135 K CA 1.166 57.432 56.287 -0.035 0.000 0.719 135 K CB -1.489 30.978 32.500 -0.055 0.000 1.333 135 K HN 1.193 nan 8.250 nan 0.000 0.468 136 G N -1.679 107.151 108.800 0.050 0.000 2.162 136 G HA2 -0.328 3.634 3.960 0.004 0.000 0.260 136 G HA3 -0.328 3.634 3.960 0.004 0.000 0.260 136 G C 0.116 175.129 174.900 0.188 0.000 0.976 136 G CA 0.269 45.408 45.100 0.066 0.000 0.655 136 G HN 0.294 nan 8.290 nan 0.000 0.533 137 V N 0.480 120.519 119.914 0.208 0.000 2.495 137 V HA 0.491 4.613 4.120 0.004 0.000 0.298 137 V C 0.579 176.709 176.094 0.059 0.000 1.031 137 V CA -1.101 61.283 62.300 0.140 0.000 0.871 137 V CB 1.889 33.739 31.823 0.044 0.000 0.988 137 V HN 0.322 nan 8.190 nan 0.000 0.432 138 K N 3.549 123.906 120.400 -0.073 0.000 2.339 138 K HA 0.342 4.664 4.320 0.004 0.000 0.286 138 K C 0.770 177.216 176.600 -0.255 0.000 1.050 138 K CA -0.118 55.875 56.287 -0.489 0.000 0.956 138 K CB 0.619 32.894 32.500 -0.375 0.000 0.990 138 K HN 0.790 nan 8.250 nan 0.000 0.475 139 I N -0.845 119.575 120.570 -0.250 0.000 4.181 139 I HA 0.381 4.554 4.170 0.004 0.000 0.331 139 I C -0.275 175.782 176.117 -0.099 0.000 1.312 139 I CA -0.283 60.953 61.300 -0.105 0.000 1.146 139 I CB 0.656 38.651 38.000 -0.010 0.000 1.074 139 I HN 0.351 nan 8.210 nan 0.000 0.402 140 D N 1.345 121.656 120.400 -0.149 0.000 2.663 140 D HA 0.408 5.051 4.640 0.004 0.000 0.233 140 D C -1.716 174.503 176.300 -0.135 0.000 1.240 140 D CA -0.488 53.443 54.000 -0.116 0.000 0.774 140 D CB 2.415 43.161 40.800 -0.090 0.000 1.443 140 D HN 0.142 nan 8.370 nan 0.000 0.441 141 K N 1.432 121.741 120.400 -0.152 0.000 2.535 141 K HA 0.632 4.954 4.320 0.004 0.000 0.250 141 K C -1.634 174.803 176.600 -0.273 0.000 0.948 141 K CA -0.387 55.726 56.287 -0.290 0.000 0.796 141 K CB 1.609 33.979 32.500 -0.216 0.000 1.216 141 K HN 0.424 nan 8.250 nan 0.000 0.432 142 T N 2.291 116.645 114.554 -0.334 0.000 2.893 142 T HA 0.403 4.756 4.350 0.004 0.000 0.291 142 T C -1.511 172.883 174.700 -0.509 0.000 1.028 142 T CA -0.755 61.111 62.100 -0.390 0.000 0.995 142 T CB 1.545 70.203 68.868 -0.350 0.000 1.051 142 T HN 0.476 nan 8.240 nan 0.000 0.470 143 D N 0.872 120.922 120.400 -0.582 0.000 2.481 143 D HA 0.519 5.161 4.640 0.004 0.000 0.244 143 D C -1.285 174.696 176.300 -0.533 0.000 1.057 143 D CA -0.231 53.505 54.000 -0.439 0.000 0.848 143 D CB 1.374 42.024 40.800 -0.250 0.000 1.388 143 D HN 0.448 nan 8.370 nan 0.000 0.475 144 Y N 0.687 121.003 120.300 0.027 0.000 2.346 144 Y HA 0.340 4.892 4.550 0.003 0.000 0.332 144 Y C 0.155 176.008 175.900 -0.077 0.000 0.985 144 Y CA -0.987 57.168 58.100 0.091 0.000 1.112 144 Y CB 1.628 40.303 38.460 0.358 0.000 1.170 144 Y HN 0.097 nan 8.280 nan 0.000 0.447 145 M N 3.641 123.282 119.600 0.067 0.000 2.162 145 M HA 0.188 4.670 4.480 0.004 0.000 0.356 145 M C 0.294 176.536 176.300 -0.096 0.000 1.303 145 M CA 0.103 55.380 55.300 -0.037 0.000 1.116 145 M CB 1.371 33.964 32.600 -0.011 0.000 1.632 145 M HN 0.771 nan 8.290 nan 0.000 0.469 146 V N 3.122 122.901 119.914 -0.224 0.000 2.672 146 V HA 0.389 4.511 4.120 0.004 0.000 0.242 146 V C 1.071 177.232 176.094 0.112 0.000 1.059 146 V CA 1.127 63.280 62.300 -0.245 0.000 1.081 146 V CB -0.054 31.511 31.823 -0.430 0.000 0.752 146 V HN 1.058 nan 8.190 nan 0.000 0.472 147 G N -0.317 108.528 108.800 0.076 0.000 2.343 147 G HA2 -0.017 3.946 3.960 0.004 0.000 0.562 147 G HA3 -0.017 3.946 3.960 0.004 0.000 0.562 147 G C -0.680 174.229 174.900 0.015 0.000 1.269 147 G CA -0.265 44.847 45.100 0.020 0.000 1.011 147 G HN 0.204 nan 8.290 nan 0.000 0.498 148 S N -0.252 115.334 115.700 -0.191 0.000 2.508 148 S HA 0.768 5.240 4.470 0.004 0.000 0.284 148 S C -1.154 173.150 174.600 -0.495 0.000 1.192 148 S CA -0.136 57.967 58.200 -0.163 0.000 1.070 148 S CB 1.027 64.161 63.200 -0.110 0.000 1.004 148 S HN 0.543 nan 8.310 nan 0.000 0.493 149 Y N 0.142 120.411 120.300 -0.052 0.000 2.470 149 Y HA 0.577 5.129 4.550 0.003 0.000 0.341 149 Y C 0.645 176.545 175.900 0.001 0.000 1.021 149 Y CA -0.831 57.196 58.100 -0.122 0.000 1.025 149 Y CB 1.807 40.117 38.460 -0.249 0.000 1.266 149 Y HN 0.794 nan 8.280 nan 0.000 0.448 150 G N 2.062 110.971 108.800 0.181 0.000 2.511 150 G HA2 0.617 4.579 3.960 0.004 0.000 0.316 150 G HA3 0.617 4.579 3.960 0.004 0.000 0.316 150 G C -2.920 172.164 174.900 0.308 0.000 1.210 150 G CA -1.946 43.275 45.100 0.202 0.000 0.969 150 G HN 0.295 nan 8.290 nan 0.000 0.492 151 P HA 0.323 nan 4.420 nan 0.000 0.279 151 P C -0.642 176.746 177.300 0.147 0.000 1.239 151 P CA -0.194 63.019 63.100 0.188 0.000 0.789 151 P CB 1.296 33.065 31.700 0.115 0.000 0.933 152 R N 0.748 121.293 120.500 0.075 0.000 2.752 152 R HA 0.730 5.072 4.340 0.004 0.000 0.271 152 R C 0.422 176.659 176.300 -0.105 0.000 1.026 152 R CA -0.875 55.200 56.100 -0.041 0.000 0.901 152 R CB 0.235 30.465 30.300 -0.118 0.000 1.243 152 R HN 0.179 nan 8.270 nan 0.000 0.463 153 A N 1.141 123.896 122.820 -0.107 0.000 1.877 153 A HA 0.152 4.474 4.320 0.004 0.000 0.216 153 A C 1.137 178.630 177.584 -0.151 0.000 1.186 153 A CA 1.498 53.472 52.037 -0.105 0.000 0.620 153 A CB -0.863 18.089 19.000 -0.080 0.000 0.822 153 A HN 0.830 nan 8.150 nan 0.000 0.443 154 A N -0.536 122.155 122.820 -0.214 0.000 2.340 154 A HA 0.615 4.937 4.320 0.004 0.000 0.268 154 A C 0.696 178.057 177.584 -0.372 0.000 1.100 154 A CA -0.015 51.872 52.037 -0.251 0.000 0.803 154 A CB -0.148 18.705 19.000 -0.245 0.000 1.043 154 A HN 1.442 nan 8.150 nan 0.000 0.488 155 A N 1.163 123.801 122.820 -0.303 0.000 2.507 155 A HA 0.429 4.751 4.320 0.004 0.000 0.235 155 A C -0.484 176.817 177.584 -0.472 0.000 1.070 155 A CA 0.412 52.240 52.037 -0.349 0.000 0.768 155 A CB -0.261 18.591 19.000 -0.246 0.000 1.011 155 A HN 0.685 nan 8.150 nan 0.000 0.502 156 Y N 0.364 120.317 120.300 -0.577 0.000 2.352 156 Y HA 0.421 4.973 4.550 0.003 0.000 0.326 156 Y C 0.579 176.122 175.900 -0.595 0.000 1.166 156 Y CA -0.172 57.532 58.100 -0.661 0.000 1.182 156 Y CB 1.276 39.048 38.460 -1.147 0.000 1.216 156 Y HN 0.571 nan 8.280 nan 0.000 0.474 157 E N 2.868 123.015 120.200 -0.090 0.000 2.176 157 E HA 0.219 4.572 4.350 0.004 0.000 0.267 157 E C -1.644 175.072 176.600 0.193 0.000 0.893 157 E CA -0.712 55.694 56.400 0.010 0.000 0.761 157 E CB 2.404 32.089 29.700 -0.025 0.000 1.133 157 E HN 0.452 nan 8.360 nan 0.000 0.409 158 F N 2.972 123.004 119.950 0.136 0.000 2.436 158 F HA 0.452 4.982 4.527 0.004 0.000 0.340 158 F C -1.389 174.422 175.800 0.018 0.000 1.113 158 F CA -1.030 57.058 58.000 0.148 0.000 1.022 158 F CB 0.746 39.887 39.000 0.235 0.000 1.128 158 F HN 0.295 nan 8.300 nan 0.000 0.466 159 L N 5.129 125.873 121.223 -0.798 0.000 2.341 159 L HA 0.464 4.806 4.340 0.004 0.000 0.278 159 L C 0.291 176.523 176.870 -1.064 0.000 1.005 159 L CA -0.560 53.853 54.840 -0.712 0.000 0.818 159 L CB 2.053 43.901 42.059 -0.351 0.000 1.259 159 L HN 0.797 nan 8.230 nan 0.000 0.418 160 T N 0.567 114.660 114.554 -0.768 0.000 2.788 160 T HA 0.504 4.856 4.350 0.004 0.000 0.287 160 T C -2.388 172.131 174.700 -0.302 0.000 1.007 160 T CA -1.528 60.204 62.100 -0.613 0.000 1.005 160 T CB 0.575 69.103 68.868 -0.567 0.000 1.012 160 T HN 0.243 nan 8.240 nan 0.000 0.530 161 P HA 0.221 nan 4.420 nan 0.000 0.271 161 P C -0.396 176.835 177.300 -0.114 0.000 1.233 161 P CA -0.654 62.405 63.100 -0.069 0.000 0.789 161 P CB 0.178 31.892 31.700 0.023 0.000 0.951 162 V N 1.733 121.584 119.914 -0.104 0.000 2.617 162 V HA -0.003 4.119 4.120 0.004 0.000 0.304 162 V C 0.924 176.923 176.094 -0.158 0.000 1.040 162 V CA 0.842 63.064 62.300 -0.131 0.000 1.149 162 V CB -0.744 31.034 31.823 -0.074 0.000 0.914 162 V HN 0.676 nan 8.190 nan 0.000 0.487 163 E N 3.536 123.560 120.200 -0.293 0.000 2.431 163 E HA 0.761 5.113 4.350 0.004 0.000 0.268 163 E C -1.216 175.259 176.600 -0.209 0.000 0.953 163 E CA -1.151 55.087 56.400 -0.270 0.000 0.810 163 E CB 2.298 31.790 29.700 -0.346 0.000 1.369 163 E HN 0.594 nan 8.360 nan 0.000 0.440 164 E N -0.008 120.155 120.200 -0.061 0.000 2.210 164 E HA 0.494 4.847 4.350 0.004 0.000 0.266 164 E C -1.053 175.642 176.600 0.158 0.000 0.883 164 E CA -0.936 55.507 56.400 0.073 0.000 0.761 164 E CB 2.037 31.762 29.700 0.040 0.000 1.156 164 E HN 0.612 nan 8.360 nan 0.000 0.412 165 A N 4.589 127.575 122.820 0.277 0.000 2.520 165 A HA 0.221 4.543 4.320 0.004 0.000 0.235 165 A C -2.081 175.539 177.584 0.061 0.000 1.065 165 A CA -0.887 51.258 52.037 0.179 0.000 0.764 165 A CB -0.422 18.625 19.000 0.079 0.000 1.002 165 A HN 0.351 nan 8.150 nan 0.000 0.502 166 P HA 0.202 nan 4.420 nan 0.000 0.270 166 P C -0.595 176.715 177.300 0.017 0.000 1.227 166 P CA 0.049 63.154 63.100 0.008 0.000 0.788 166 P CB 0.422 32.125 31.700 0.005 0.000 0.926 167 K N 0.068 120.479 120.400 0.019 0.000 2.525 167 K HA 0.604 4.926 4.320 0.004 0.000 0.254 167 K C -1.174 175.436 176.600 0.016 0.000 0.934 167 K CA -0.419 55.875 56.287 0.011 0.000 0.802 167 K CB 1.463 33.967 32.500 0.006 0.000 1.295 167 K HN 0.840 nan 8.250 nan 0.000 0.433 168 G N 3.333 112.140 108.800 0.012 0.000 2.627 168 G HA2 -0.106 3.856 3.960 0.004 0.000 0.680 168 G HA3 -0.106 3.856 3.960 0.004 0.000 0.680 168 G C 0.113 175.023 174.900 0.016 0.000 1.341 168 G CA -0.208 44.899 45.100 0.013 0.000 0.835 168 G HN 0.646 nan 8.290 nan 0.000 0.643 169 M N 1.063 120.669 119.600 0.010 0.000 2.149 169 M HA -0.080 4.403 4.480 0.004 0.000 0.261 169 M C 2.179 178.487 176.300 0.014 0.000 1.064 169 M CA 1.656 56.961 55.300 0.008 0.000 1.102 169 M CB -0.283 32.319 32.600 0.003 0.000 1.369 169 M HN 0.531 nan 8.290 nan 0.000 0.408 170 L N 0.487 121.720 121.223 0.016 0.000 2.201 170 L HA -0.026 4.316 4.340 0.004 0.000 0.212 170 L C 2.567 179.457 176.870 0.034 0.000 1.105 170 L CA 1.845 56.696 54.840 0.017 0.000 0.775 170 L CB -1.416 40.652 42.059 0.016 0.000 0.913 170 L HN 0.366 nan 8.230 nan 0.000 0.440 171 A N -1.381 121.474 122.820 0.059 0.000 2.178 171 A HA 0.041 4.363 4.320 0.004 0.000 0.211 171 A C 1.393 179.072 177.584 0.157 0.000 1.157 171 A CA -0.098 52.012 52.037 0.122 0.000 0.780 171 A CB -0.219 18.851 19.000 0.116 0.000 0.828 171 A HN 0.244 nan 8.150 nan 0.000 0.476 172 R N -0.753 119.798 120.500 0.084 0.000 2.707 172 R HA 0.458 4.800 4.340 0.004 0.000 0.270 172 R C 0.691 177.018 176.300 0.045 0.000 1.083 172 R CA 0.795 56.942 56.100 0.078 0.000 1.182 172 R CB 0.185 30.501 30.300 0.027 0.000 1.084 172 R HN 0.531 nan 8.270 nan 0.000 0.528 173 G N -0.045 108.780 108.800 0.042 0.000 2.343 173 G HA2 -0.144 3.818 3.960 0.004 0.000 0.562 173 G HA3 -0.144 3.818 3.960 0.004 0.000 0.562 173 G C -1.185 173.695 174.900 -0.034 0.000 1.269 173 G CA -0.881 44.194 45.100 -0.041 0.000 1.011 173 G HN 0.497 nan 8.290 nan 0.000 0.498 174 S N -0.593 115.037 115.700 -0.117 0.000 2.616 174 S HA 0.787 5.259 4.470 0.004 0.000 0.277 174 S C -1.071 173.384 174.600 -0.243 0.000 1.234 174 S CA -0.120 58.046 58.200 -0.056 0.000 1.028 174 S CB 1.216 64.397 63.200 -0.032 0.000 0.988 174 S HN 0.573 nan 8.310 nan 0.000 0.522 175 Y N 0.350 120.645 120.300 -0.008 0.000 2.492 175 Y HA 0.483 5.035 4.550 0.004 0.000 0.346 175 Y C 0.207 176.072 175.900 -0.059 0.000 0.997 175 Y CA -0.802 57.288 58.100 -0.018 0.000 1.025 175 Y CB 1.972 40.417 38.460 -0.024 0.000 1.263 175 Y HN 0.734 nan 8.280 nan 0.000 0.454 176 S N 3.123 118.888 115.700 0.108 0.000 2.532 176 S HA 0.832 5.304 4.470 0.004 0.000 0.301 176 S C -1.133 173.434 174.600 -0.056 0.000 1.083 176 S CA -0.771 57.408 58.200 -0.034 0.000 1.025 176 S CB 1.449 64.629 63.200 -0.032 0.000 1.056 176 S HN 0.489 nan 8.310 nan 0.000 0.494 177 I N 1.496 121.842 120.570 -0.373 0.000 2.436 177 I HA 0.417 4.590 4.170 0.004 0.000 0.289 177 I C -0.339 175.602 176.117 -0.293 0.000 1.010 177 I CA -0.688 60.349 61.300 -0.439 0.000 1.098 177 I CB 1.913 39.282 38.000 -1.052 0.000 1.266 177 I HN 0.604 nan 8.210 nan 0.000 0.434 178 K N 4.316 124.703 120.400 -0.022 0.000 2.263 178 K HA 0.495 4.818 4.320 0.004 0.000 0.272 178 K C -0.552 176.017 176.600 -0.050 0.000 1.033 178 K CA -0.266 56.017 56.287 -0.007 0.000 0.884 178 K CB 1.790 34.339 32.500 0.081 0.000 1.107 178 K HN 0.509 nan 8.250 nan 0.000 0.460 179 S N 2.393 117.937 115.700 -0.260 0.000 2.501 179 S HA 0.547 5.019 4.470 0.004 0.000 0.301 179 S C -0.685 173.577 174.600 -0.563 0.000 1.096 179 S CA -0.809 57.082 58.200 -0.514 0.000 1.063 179 S CB 1.220 63.872 63.200 -0.912 0.000 1.042 179 S HN 0.405 nan 8.310 nan 0.000 0.494 180 R N 1.126 121.429 120.500 -0.327 0.000 2.628 180 R HA 0.554 4.896 4.340 0.004 0.000 0.288 180 R C -1.766 174.665 176.300 0.219 0.000 0.980 180 R CA -0.473 55.611 56.100 -0.027 0.000 0.891 180 R CB 1.201 31.503 30.300 0.005 0.000 1.188 180 R HN 0.607 nan 8.270 nan 0.000 0.450 181 F N 1.072 121.190 119.950 0.280 0.000 2.449 181 F HA 0.651 5.180 4.527 0.003 0.000 0.342 181 F C -0.133 175.801 175.800 0.223 0.000 1.127 181 F CA -0.005 58.187 58.000 0.319 0.000 0.975 181 F CB 1.880 41.149 39.000 0.448 0.000 1.146 181 F HN 0.403 nan 8.300 nan 0.000 0.444 182 T N 3.230 117.692 114.554 -0.153 0.000 2.778 182 T HA 0.547 4.899 4.350 0.004 0.000 0.293 182 T C -1.690 172.914 174.700 -0.161 0.000 1.144 182 T CA -0.443 61.587 62.100 -0.118 0.000 1.010 182 T CB 1.433 70.237 68.868 -0.106 0.000 1.325 182 T HN 0.728 nan 8.240 nan 0.000 0.515 183 D N -0.744 119.584 120.400 -0.120 0.000 2.744 183 D HA 0.330 4.973 4.640 0.004 0.000 0.304 183 D C 0.247 176.512 176.300 -0.059 0.000 1.179 183 D CA -0.483 53.487 54.000 -0.050 0.000 1.024 183 D CB 0.154 41.031 40.800 0.128 0.000 1.453 183 D HN 0.508 nan 8.370 nan 0.000 0.529 184 D N -1.325 119.057 120.400 -0.031 0.000 2.348 184 D HA -0.101 4.541 4.640 0.004 0.000 0.216 184 D C 0.295 176.581 176.300 -0.023 0.000 0.970 184 D CA 0.547 54.529 54.000 -0.030 0.000 0.889 184 D CB -0.290 40.495 40.800 -0.026 0.000 0.912 184 D HN 0.297 nan 8.370 nan 0.000 0.524 185 D N 0.844 121.234 120.400 -0.018 0.000 2.336 185 D HA -0.038 4.604 4.640 0.004 0.000 0.229 185 D C 0.485 176.757 176.300 -0.046 0.000 1.061 185 D CA 0.167 54.154 54.000 -0.022 0.000 0.875 185 D CB 0.137 40.934 40.800 -0.004 0.000 0.904 185 D HN 0.202 nan 8.370 nan 0.000 0.525 186 K N -0.345 120.016 120.400 -0.066 0.000 3.209 186 K HA -0.131 4.191 4.320 0.004 0.000 0.289 186 K C -0.161 176.370 176.600 -0.115 0.000 1.191 186 K CA 0.493 56.732 56.287 -0.079 0.000 0.851 186 K CB -2.911 29.559 32.500 -0.049 0.000 1.242 186 K HN 0.184 nan 8.250 nan 0.000 0.480 187 T N 1.768 116.208 114.554 -0.189 0.000 2.928 187 T HA 0.047 4.399 4.350 0.004 0.000 0.305 187 T C 0.341 174.840 174.700 -0.335 0.000 1.035 187 T CA -0.217 61.716 62.100 -0.278 0.000 1.145 187 T CB 0.989 69.589 68.868 -0.446 0.000 0.963 187 T HN 0.075 nan 8.240 nan 0.000 0.545 188 D N 0.966 121.267 120.400 -0.165 0.000 2.494 188 D HA 0.086 4.728 4.640 0.004 0.000 0.217 188 D C 1.063 177.388 176.300 0.043 0.000 1.153 188 D CA -0.313 53.665 54.000 -0.037 0.000 0.954 188 D CB 0.101 40.920 40.800 0.031 0.000 1.034 188 D HN 0.504 nan 8.370 nan 0.000 0.518 189 H N 2.316 121.508 119.070 0.205 0.000 2.333 189 H HA 0.135 4.693 4.556 0.004 0.000 0.302 189 H C 0.296 175.776 175.328 0.253 0.000 1.075 189 H CA 0.672 56.863 56.048 0.237 0.000 1.348 189 H CB 0.430 30.400 29.762 0.347 0.000 1.393 189 H HN 0.291 nan 8.280 nan 0.000 0.509 190 L N -0.511 121.002 121.223 0.483 0.000 2.612 190 L HA 0.302 4.644 4.340 0.004 0.000 0.256 190 L C -1.139 176.089 176.870 0.595 0.000 0.949 190 L CA -0.296 54.830 54.840 0.477 0.000 0.867 190 L CB 2.318 44.638 42.059 0.435 0.000 1.417 190 L HN -0.150 nan 8.230 nan 0.000 0.414 191 S N 2.161 118.162 115.700 0.501 0.000 2.526 191 S HA 0.888 5.360 4.470 0.004 0.000 0.293 191 S C -1.718 173.224 174.600 0.569 0.000 1.092 191 S CA -0.444 58.000 58.200 0.407 0.000 0.980 191 S CB 1.495 64.815 63.200 0.200 0.000 1.048 191 S HN 0.665 nan 8.310 nan 0.000 0.483 192 W N 1.204 122.673 121.300 0.282 0.000 3.066 192 W HA 0.765 5.427 4.660 0.003 0.000 0.330 192 W C -1.593 175.177 176.519 0.418 0.000 1.253 192 W CA -0.742 56.804 57.345 0.335 0.000 1.187 192 W CB 0.648 30.355 29.460 0.410 0.000 1.434 192 W HN 0.634 nan 8.180 nan 0.000 0.572 193 E N 2.366 122.896 120.200 0.549 0.000 2.266 193 E HA 0.615 4.967 4.350 0.004 0.000 0.268 193 E C -0.963 176.028 176.600 0.652 0.000 0.879 193 E CA -0.750 55.874 56.400 0.373 0.000 0.762 193 E CB 1.831 31.622 29.700 0.153 0.000 1.199 193 E HN 0.613 nan 8.360 nan 0.000 0.422 194 W N 1.936 123.373 121.300 0.228 0.000 2.961 194 W HA 0.535 5.197 4.660 0.003 0.000 0.368 194 W C -1.508 175.071 176.519 0.101 0.000 1.213 194 W CA -0.858 56.592 57.345 0.174 0.000 1.173 194 W CB 0.223 29.758 29.460 0.124 0.000 1.487 194 W HN 0.339 nan 8.180 nan 0.000 0.585 195 N N 0.879 119.662 118.700 0.139 0.000 2.240 195 N HA 0.674 5.416 4.740 0.004 0.000 0.302 195 N C -1.917 173.665 175.510 0.119 0.000 1.106 195 N CA -0.621 52.439 53.050 0.017 0.000 0.778 195 N CB 2.878 41.390 38.487 0.043 0.000 1.431 195 N HN 0.400 nan 8.380 nan 0.000 0.479 196 L N 0.772 122.062 121.223 0.112 0.000 2.409 196 L HA 0.492 4.834 4.340 0.004 0.000 0.272 196 L C -0.862 176.125 176.870 0.194 0.000 0.980 196 L CA -0.121 54.842 54.840 0.205 0.000 0.826 196 L CB 1.908 44.053 42.059 0.142 0.000 1.268 196 L HN 0.492 nan 8.230 nan 0.000 0.407 197 T N 5.891 120.548 114.554 0.171 0.000 2.833 197 T HA 0.540 4.892 4.350 0.004 0.000 0.297 197 T C -0.352 174.407 174.700 0.099 0.000 1.015 197 T CA -0.341 61.838 62.100 0.132 0.000 0.963 197 T CB 0.726 69.649 68.868 0.093 0.000 0.955 197 T HN 0.214 nan 8.240 nan 0.000 0.449 198 I N 3.954 124.594 120.570 0.117 0.000 2.325 198 I HA 0.395 4.567 4.170 0.004 0.000 0.291 198 I C 0.575 176.692 176.117 -0.001 0.000 1.019 198 I CA -0.552 60.772 61.300 0.040 0.000 1.302 198 I CB 0.370 38.427 38.000 0.095 0.000 1.401 198 I HN 0.459 nan 8.210 nan 0.000 0.485 199 K N 4.585 124.937 120.400 -0.080 0.000 2.281 199 K HA 0.355 4.677 4.320 0.004 0.000 0.242 199 K C 0.733 177.253 176.600 -0.134 0.000 0.971 199 K CA -0.920 55.314 56.287 -0.088 0.000 0.834 199 K CB 2.547 34.998 32.500 -0.082 0.000 1.181 199 K HN 0.322 nan 8.250 nan 0.000 0.435 200 K N 0.500 120.846 120.400 -0.091 0.000 2.103 200 K HA -0.130 4.192 4.320 0.004 0.000 0.207 200 K C -0.130 176.387 176.600 -0.138 0.000 1.048 200 K CA 1.703 57.936 56.287 -0.090 0.000 0.930 200 K CB 0.249 32.721 32.500 -0.046 0.000 0.716 200 K HN 0.454 nan 8.250 nan 0.000 0.444 201 D N -2.621 117.688 120.400 -0.151 0.000 2.559 201 D HA 0.154 4.797 4.640 0.004 0.000 0.250 201 D C -0.691 175.478 176.300 -0.218 0.000 1.135 201 D CA -0.579 53.319 54.000 -0.171 0.000 0.955 201 D CB 0.586 41.376 40.800 -0.017 0.000 1.442 201 D HN -0.023 nan 8.370 nan 0.000 0.471 202 W N 0.000 121.313 121.300 0.022 0.000 2.388 202 W HA 0.000 4.662 4.660 0.004 0.000 0.303 202 W CA 0.000 57.358 57.345 0.021 0.000 1.226 202 W CB 0.000 29.469 29.460 0.015 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535