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 3kvd_1_D DATA FIRST_RESID 79 DATA SEQUENCE AGLADALTAP LDHKDKGLQS LTLDQSVRKN EKLKLAAQGA EKTYGNGDSL DATA SEQUENCE NTGKLKNDKV SRFDFIRQIE VDGQLITLES GEFQVYKQSH SALTAFQTEQ DATA SEQUENCE IQDSEHSGKM VAKRQFRIGD IAGEHTSFDK LPEGGRATYR GTAFGSDDAG DATA SEQUENCE GKLTYTIDFA AKQGNGKIEH LKSPELNVDL AAADIKPDGK RHAVISGSVL DATA SEQUENCE YNQAEKGSYS LGIFGGKAQE VAGSAEVKTV NGIRHIGLAA KQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 79 A HA 0.000 nan 4.320 nan 0.000 0.244 79 A C 0.000 177.551 177.584 -0.056 0.000 1.274 79 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 79 A CB 0.000 18.935 19.000 -0.109 0.000 0.831 80 G N 0.178 108.959 108.800 -0.032 0.000 2.143 80 G HA2 -0.285 3.678 3.960 0.006 0.000 0.248 80 G HA3 -0.285 3.678 3.960 0.006 0.000 0.248 80 G C 0.923 175.846 174.900 0.037 0.000 0.991 80 G CA 0.640 45.740 45.100 0.001 0.000 0.689 80 G HN 0.828 nan 8.290 nan 0.000 0.522 81 L N -0.453 120.771 121.223 0.002 0.000 2.017 81 L HA -0.012 4.332 4.340 0.006 0.000 0.208 81 L C 3.277 180.256 176.870 0.183 0.000 1.073 81 L CA 1.964 56.831 54.840 0.044 0.000 0.745 81 L CB -0.914 41.027 42.059 -0.197 0.000 0.894 81 L HN 0.392 nan 8.230 nan 0.000 0.432 82 A N 0.134 123.013 122.820 0.098 0.000 1.883 82 A HA -0.241 4.083 4.320 0.006 0.000 0.217 82 A C 1.968 179.614 177.584 0.102 0.000 1.186 82 A CA 2.129 54.227 52.037 0.102 0.000 0.624 82 A CB -0.594 18.439 19.000 0.055 0.000 0.822 82 A HN 0.365 nan 8.150 nan 0.000 0.444 83 D N -0.077 120.370 120.400 0.079 0.000 2.144 83 D HA -0.020 4.623 4.640 0.006 0.000 0.200 83 D C 2.194 178.548 176.300 0.090 0.000 0.978 83 D CA 1.368 55.408 54.000 0.067 0.000 0.833 83 D CB -0.426 40.401 40.800 0.045 0.000 0.961 83 D HN 0.424 nan 8.370 nan 0.000 0.470 84 A N 0.472 123.372 122.820 0.132 0.000 1.978 84 A HA -0.124 4.199 4.320 0.006 0.000 0.220 84 A C 2.293 179.971 177.584 0.155 0.000 1.170 84 A CA 0.939 53.068 52.037 0.153 0.000 0.636 84 A CB -0.589 18.556 19.000 0.242 0.000 0.810 84 A HN 0.238 nan 8.150 nan 0.000 0.448 85 L N -1.040 120.291 121.223 0.179 0.000 2.270 85 L HA -0.023 4.320 4.340 0.006 0.000 0.210 85 L C 2.452 179.363 176.870 0.069 0.000 1.104 85 L CA 1.582 56.514 54.840 0.154 0.000 0.804 85 L CB -0.115 42.054 42.059 0.184 0.000 0.937 85 L HN 0.668 nan 8.230 nan 0.000 0.450 86 T N -4.641 109.950 114.554 0.062 0.000 2.980 86 T HA 0.341 4.694 4.350 0.006 0.000 0.252 86 T C 0.735 175.449 174.700 0.024 0.000 0.962 86 T CA 0.247 62.363 62.100 0.026 0.000 0.932 86 T CB 0.212 69.094 68.868 0.025 0.000 1.188 86 T HN 0.056 nan 8.240 nan 0.000 0.500 87 A N 3.820 126.662 122.820 0.036 0.000 2.371 87 A HA 0.666 4.989 4.320 0.006 0.000 0.257 87 A C -2.222 175.380 177.584 0.031 0.000 1.089 87 A CA -1.505 50.550 52.037 0.030 0.000 0.794 87 A CB -0.096 18.923 19.000 0.032 0.000 1.029 87 A HN 0.378 nan 8.150 nan 0.000 0.488 88 P HA 0.133 nan 4.420 nan 0.000 0.272 88 P C -0.275 177.048 177.300 0.037 0.000 1.223 88 P CA -0.276 62.842 63.100 0.030 0.000 0.784 88 P CB 0.519 32.235 31.700 0.027 0.000 0.923 89 L N 2.106 123.354 121.223 0.041 0.000 2.540 89 L HA 0.017 4.360 4.340 0.006 0.000 0.276 89 L C 0.778 177.683 176.870 0.058 0.000 1.212 89 L CA 0.731 55.598 54.840 0.045 0.000 0.893 89 L CB -0.120 41.966 42.059 0.046 0.000 1.138 89 L HN 0.398 nan 8.230 nan 0.000 0.491 90 D N 3.156 123.589 120.400 0.055 0.000 2.308 90 D HA 0.060 4.703 4.640 0.006 0.000 0.242 90 D C 1.022 177.364 176.300 0.069 0.000 1.059 90 D CA -0.369 53.678 54.000 0.078 0.000 0.830 90 D CB 0.992 41.810 40.800 0.031 0.000 1.161 90 D HN 0.610 nan 8.370 nan 0.000 0.494 91 H N 3.330 122.403 119.070 0.004 0.000 2.518 91 H HA -0.032 4.527 4.556 0.005 0.000 0.292 91 H C 0.364 175.693 175.328 0.000 0.000 1.068 91 H CA 0.853 56.903 56.048 0.004 0.000 1.275 91 H CB 0.244 30.010 29.762 0.007 0.000 1.375 91 H HN 0.333 nan 8.280 nan 0.000 0.563 92 K N 0.469 120.570 120.400 -0.498 0.000 2.426 92 K HA 0.021 4.345 4.320 0.006 0.000 0.193 92 K C -0.123 176.371 176.600 -0.176 0.000 1.028 92 K CA -0.115 55.930 56.287 -0.402 0.000 1.047 92 K CB 0.472 32.726 32.500 -0.409 0.000 0.821 92 K HN 0.236 nan 8.250 nan 0.000 0.513 93 D N 1.961 122.294 120.400 -0.111 0.000 2.372 93 D HA 0.059 4.702 4.640 0.006 0.000 0.243 93 D C 0.389 176.649 176.300 -0.066 0.000 1.121 93 D CA 0.373 54.332 54.000 -0.068 0.000 0.898 93 D CB 0.943 41.720 40.800 -0.038 0.000 1.202 93 D HN -0.073 nan 8.370 nan 0.000 0.428 94 K N 0.369 120.730 120.400 -0.065 0.000 2.386 94 K HA 0.394 4.718 4.320 0.006 0.000 0.249 94 K C 1.061 177.610 176.600 -0.085 0.000 1.055 94 K CA -0.344 55.900 56.287 -0.072 0.000 0.930 94 K CB -0.082 32.376 32.500 -0.070 0.000 1.230 94 K HN 0.577 nan 8.250 nan 0.000 0.507 95 G N 0.452 109.186 108.800 -0.110 0.000 2.566 95 G HA2 -0.307 3.657 3.960 0.006 0.000 0.308 95 G HA3 -0.307 3.657 3.960 0.006 0.000 0.308 95 G C -0.629 174.184 174.900 -0.144 0.000 1.317 95 G CA 0.061 45.075 45.100 -0.144 0.000 0.930 95 G HN 0.464 nan 8.290 nan 0.000 0.547 96 L N 0.847 121.987 121.223 -0.139 0.000 2.410 96 L HA 0.369 4.713 4.340 0.006 0.000 0.273 96 L C 1.788 178.617 176.870 -0.068 0.000 1.144 96 L CA 0.812 55.588 54.840 -0.107 0.000 0.863 96 L CB 1.010 43.004 42.059 -0.108 0.000 1.140 96 L HN 0.687 nan 8.230 nan 0.000 0.463 97 Q N 2.010 121.785 119.800 -0.041 0.000 2.212 97 Q HA 0.073 4.416 4.340 0.006 0.000 0.199 97 Q C 0.099 176.094 176.000 -0.008 0.000 0.950 97 Q CA 0.825 56.616 55.803 -0.019 0.000 0.863 97 Q CB 0.272 29.010 28.738 -0.000 0.000 0.944 97 Q HN 0.688 nan 8.270 nan 0.000 0.465 98 S N -0.079 115.616 115.700 -0.008 0.000 2.572 98 S HA 0.460 4.933 4.470 0.006 0.000 0.274 98 S C -1.670 172.923 174.600 -0.011 0.000 1.150 98 S CA -0.787 57.413 58.200 0.000 0.000 0.944 98 S CB 1.199 64.412 63.200 0.021 0.000 1.071 98 S HN 0.256 nan 8.310 nan 0.000 0.479 99 L N 4.640 125.849 121.223 -0.023 0.000 2.305 99 L HA 0.571 4.914 4.340 0.006 0.000 0.284 99 L C -0.340 176.517 176.870 -0.022 0.000 1.013 99 L CA -0.353 54.467 54.840 -0.033 0.000 0.819 99 L CB 1.624 43.648 42.059 -0.059 0.000 1.227 99 L HN 0.724 nan 8.230 nan 0.000 0.417 100 T N 6.224 120.782 114.554 0.007 0.000 2.752 100 T HA 0.260 4.614 4.350 0.006 0.000 0.295 100 T C 0.327 175.032 174.700 0.009 0.000 0.923 100 T CA -0.104 62.008 62.100 0.021 0.000 1.112 100 T CB 0.060 68.959 68.868 0.052 0.000 0.884 100 T HN 0.398 nan 8.240 nan 0.000 0.525 101 L N 4.107 125.320 121.223 -0.017 0.000 2.401 101 L HA 0.231 4.575 4.340 0.006 0.000 0.283 101 L C 1.125 178.005 176.870 0.016 0.000 1.151 101 L CA -0.326 54.499 54.840 -0.025 0.000 0.942 101 L CB 0.100 42.086 42.059 -0.121 0.000 1.283 101 L HN 0.633 nan 8.230 nan 0.000 0.442 102 D N 0.851 121.272 120.400 0.036 0.000 2.652 102 D HA -0.087 4.556 4.640 0.006 0.000 0.261 102 D C 1.686 178.012 176.300 0.042 0.000 1.024 102 D CA 0.980 55.005 54.000 0.041 0.000 0.958 102 D CB 0.446 41.278 40.800 0.052 0.000 1.113 102 D HN 0.407 nan 8.370 nan 0.000 0.471 103 Q N -0.049 119.783 119.800 0.055 0.000 2.311 103 Q HA 0.041 4.384 4.340 0.006 0.000 0.203 103 Q C 1.997 178.053 176.000 0.094 0.000 0.954 103 Q CA 0.664 56.501 55.803 0.056 0.000 0.885 103 Q CB 0.269 29.040 28.738 0.054 0.000 0.963 103 Q HN 0.184 nan 8.270 nan 0.000 0.471 104 S N 0.095 115.881 115.700 0.145 0.000 2.428 104 S HA -0.019 4.454 4.470 0.006 0.000 0.230 104 S C 0.738 175.443 174.600 0.176 0.000 1.014 104 S CA 0.445 58.826 58.200 0.302 0.000 0.957 104 S CB 0.342 63.684 63.200 0.235 0.000 0.784 104 S HN 0.034 nan 8.310 nan 0.000 0.499 105 V N 3.113 123.060 119.914 0.055 0.000 2.376 105 V HA 0.344 4.467 4.120 0.006 0.000 0.287 105 V C -0.082 176.013 176.094 0.001 0.000 1.015 105 V CA -0.953 61.356 62.300 0.015 0.000 0.834 105 V CB 1.332 33.167 31.823 0.021 0.000 1.001 105 V HN 0.212 nan 8.190 nan 0.000 0.428 106 R N 2.965 123.450 120.500 -0.025 0.000 2.679 106 R HA 0.196 4.539 4.340 0.006 0.000 0.268 106 R C 1.111 177.406 176.300 -0.009 0.000 1.044 106 R CA -0.519 55.566 56.100 -0.025 0.000 1.105 106 R CB 0.708 30.981 30.300 -0.045 0.000 0.989 106 R HN 0.465 nan 8.270 nan 0.000 0.447 107 K N 2.112 122.509 120.400 -0.005 0.000 2.127 107 K HA -0.197 4.127 4.320 0.006 0.000 0.208 107 K C 0.568 177.168 176.600 0.001 0.000 1.047 107 K CA 1.865 58.152 56.287 0.001 0.000 0.927 107 K CB -0.150 32.350 32.500 -0.000 0.000 0.716 107 K HN 0.571 nan 8.250 nan 0.000 0.450 108 N N 0.376 119.074 118.700 -0.003 0.000 2.251 108 N HA 0.050 4.793 4.740 0.006 0.000 0.217 108 N C -0.490 175.019 175.510 -0.002 0.000 1.124 108 N CA -0.081 52.968 53.050 -0.002 0.000 0.843 108 N CB 0.750 39.235 38.487 -0.004 0.000 1.024 108 N HN 0.183 nan 8.380 nan 0.000 0.501 109 E N 0.001 120.200 120.200 -0.001 0.000 2.404 109 E HA 0.450 4.804 4.350 0.006 0.000 0.264 109 E C -0.603 176.004 176.600 0.011 0.000 0.946 109 E CA -0.906 55.495 56.400 0.002 0.000 0.806 109 E CB 1.519 31.214 29.700 -0.008 0.000 1.334 109 E HN -0.156 nan 8.360 nan 0.000 0.429 110 K N 0.937 121.348 120.400 0.018 0.000 2.375 110 K HA 0.520 4.843 4.320 0.006 0.000 0.249 110 K C -1.404 175.225 176.600 0.047 0.000 0.942 110 K CA -0.929 55.376 56.287 0.031 0.000 0.806 110 K CB 2.145 34.659 32.500 0.022 0.000 1.227 110 K HN 0.292 nan 8.250 nan 0.000 0.430 111 L N 1.852 123.116 121.223 0.068 0.000 2.372 111 L HA 0.391 4.735 4.340 0.006 0.000 0.273 111 L C -0.683 176.256 176.870 0.116 0.000 0.989 111 L CA -0.301 54.582 54.840 0.072 0.000 0.841 111 L CB 1.208 43.256 42.059 -0.018 0.000 1.225 111 L HN 0.465 nan 8.230 nan 0.000 0.414 112 K N 5.763 126.230 120.400 0.111 0.000 2.211 112 K HA 0.606 4.929 4.320 0.006 0.000 0.275 112 K C -1.509 175.166 176.600 0.125 0.000 1.024 112 K CA -0.511 55.836 56.287 0.099 0.000 0.887 112 K CB 0.765 33.306 32.500 0.068 0.000 1.084 112 K HN 0.674 nan 8.250 nan 0.000 0.463 113 L N 3.089 124.389 121.223 0.128 0.000 2.334 113 L HA 0.729 5.073 4.340 0.006 0.000 0.276 113 L C -0.520 176.465 176.870 0.191 0.000 1.014 113 L CA -0.980 53.947 54.840 0.145 0.000 0.815 113 L CB 1.963 44.021 42.059 -0.001 0.000 1.268 113 L HN 0.757 nan 8.230 nan 0.000 0.428 114 A N 2.560 125.533 122.820 0.254 0.000 2.475 114 A HA 0.988 5.311 4.320 0.006 0.000 0.301 114 A C -1.162 176.567 177.584 0.243 0.000 1.059 114 A CA -0.325 51.837 52.037 0.209 0.000 0.710 114 A CB 2.082 21.155 19.000 0.122 0.000 1.288 114 A HN 0.898 nan 8.150 nan 0.000 0.408 115 A N 0.896 123.821 122.820 0.176 0.000 2.580 115 A HA 0.598 4.921 4.320 0.006 0.000 0.301 115 A C -0.409 177.209 177.584 0.057 0.000 1.054 115 A CA -0.118 51.970 52.037 0.084 0.000 0.751 115 A CB 0.572 19.570 19.000 -0.003 0.000 1.275 115 A HN 1.785 nan 8.150 nan 0.000 0.403 116 Q N 0.234 120.046 119.800 0.020 0.000 2.487 116 Q HA -0.133 4.211 4.340 0.006 0.000 0.279 116 Q C 1.167 177.181 176.000 0.024 0.000 1.228 116 Q CA 2.666 58.477 55.803 0.012 0.000 0.873 116 Q CB -1.741 26.998 28.738 0.001 0.000 1.260 116 Q HN 2.830 nan 8.270 nan 0.000 0.471 117 G N -2.712 106.105 108.800 0.029 0.000 2.168 117 G HA2 -0.077 3.886 3.960 0.006 0.000 0.257 117 G HA3 -0.077 3.886 3.960 0.006 0.000 0.257 117 G C 0.231 175.151 174.900 0.035 0.000 0.997 117 G CA 0.583 45.700 45.100 0.028 0.000 0.708 117 G HN 1.292 nan 8.290 nan 0.000 0.520 118 A N -0.908 121.944 122.820 0.053 0.000 2.386 118 A HA 0.962 5.285 4.320 0.006 0.000 0.308 118 A C -0.105 177.524 177.584 0.075 0.000 1.128 118 A CA 0.216 52.288 52.037 0.059 0.000 0.789 118 A CB 1.790 20.832 19.000 0.071 0.000 1.325 118 A HN 0.941 nan 8.150 nan 0.000 0.437 119 E N 0.125 120.357 120.200 0.054 0.000 2.363 119 E HA 0.514 4.868 4.350 0.006 0.000 0.281 119 E C -1.778 174.816 176.600 -0.010 0.000 0.953 119 E CA -0.520 55.908 56.400 0.046 0.000 0.778 119 E CB 1.641 31.360 29.700 0.030 0.000 1.220 119 E HN 0.616 nan 8.360 nan 0.000 0.431 120 K N 2.224 122.600 120.400 -0.040 0.000 2.535 120 K HA 0.387 4.710 4.320 0.006 0.000 0.251 120 K C -1.665 174.758 176.600 -0.295 0.000 0.942 120 K CA -0.468 55.684 56.287 -0.224 0.000 0.798 120 K CB 2.093 34.370 32.500 -0.372 0.000 1.267 120 K HN 0.453 nan 8.250 nan 0.000 0.434 121 T N 3.300 117.660 114.554 -0.324 0.000 2.799 121 T HA 0.394 4.747 4.350 0.006 0.000 0.286 121 T C -1.103 173.375 174.700 -0.371 0.000 0.973 121 T CA -0.203 61.767 62.100 -0.217 0.000 1.035 121 T CB 0.231 69.040 68.868 -0.098 0.000 0.932 121 T HN 0.313 nan 8.240 nan 0.000 0.469 122 Y N 0.504 120.762 120.300 -0.071 0.000 2.429 122 Y HA 0.628 5.181 4.550 0.005 0.000 0.342 122 Y C 0.796 176.666 175.900 -0.051 0.000 1.004 122 Y CA -0.970 57.088 58.100 -0.071 0.000 1.075 122 Y CB 1.778 40.172 38.460 -0.110 0.000 1.214 122 Y HN 0.842 nan 8.280 nan 0.000 0.455 123 G N 1.231 110.097 108.800 0.111 0.000 2.491 123 G HA2 0.123 4.086 3.960 0.006 0.000 0.327 123 G HA3 0.123 4.086 3.960 0.006 0.000 0.327 123 G C -0.723 174.219 174.900 0.070 0.000 1.189 123 G CA -0.985 44.153 45.100 0.064 0.000 0.956 123 G HN 0.653 nan 8.290 nan 0.000 0.491 124 N N -0.134 118.591 118.700 0.042 0.000 2.412 124 N HA 0.210 4.953 4.740 0.006 0.000 0.258 124 N C 1.319 176.853 175.510 0.040 0.000 1.236 124 N CA 1.622 54.693 53.050 0.035 0.000 0.882 124 N CB 0.649 39.149 38.487 0.023 0.000 1.066 124 N HN 1.216 nan 8.380 nan 0.000 0.465 125 G N 2.604 111.429 108.800 0.042 0.000 2.195 125 G HA2 -0.222 3.741 3.960 0.006 0.000 0.246 125 G HA3 -0.222 3.741 3.960 0.006 0.000 0.246 125 G C -0.167 174.766 174.900 0.055 0.000 0.984 125 G CA 0.174 45.301 45.100 0.044 0.000 0.633 125 G HN 0.664 nan 8.290 nan 0.000 0.525 126 D N 0.788 121.234 120.400 0.077 0.000 2.357 126 D HA 0.581 5.224 4.640 0.006 0.000 0.242 126 D C 0.379 176.742 176.300 0.104 0.000 1.153 126 D CA 0.497 54.568 54.000 0.117 0.000 0.918 126 D CB 1.284 42.209 40.800 0.208 0.000 1.181 126 D HN 0.156 nan 8.370 nan 0.000 0.435 127 S N 0.306 116.074 115.700 0.115 0.000 2.503 127 S HA 0.433 4.906 4.470 0.006 0.000 0.301 127 S C -0.507 174.142 174.600 0.081 0.000 1.087 127 S CA -0.741 57.495 58.200 0.059 0.000 1.042 127 S CB 1.535 64.764 63.200 0.049 0.000 1.043 127 S HN 0.293 nan 8.310 nan 0.000 0.489 128 L N 3.064 124.256 121.223 -0.051 0.000 2.312 128 L HA 0.476 4.820 4.340 0.006 0.000 0.281 128 L C 0.113 176.982 176.870 -0.002 0.000 1.070 128 L CA -0.205 54.586 54.840 -0.081 0.000 0.805 128 L CB 0.606 42.515 42.059 -0.250 0.000 1.174 128 L HN 0.562 nan 8.230 nan 0.000 0.434 129 N N 2.119 120.845 118.700 0.043 0.000 2.739 129 N HA 0.019 4.762 4.740 0.006 0.000 0.266 129 N C 0.737 176.264 175.510 0.029 0.000 1.168 129 N CA 0.564 53.639 53.050 0.041 0.000 1.055 129 N CB 0.305 38.828 38.487 0.060 0.000 1.393 129 N HN 0.831 nan 8.380 nan 0.000 0.514 130 T N -1.582 112.973 114.554 0.002 0.000 3.035 130 T HA -0.004 4.349 4.350 0.006 0.000 0.268 130 T C 1.939 176.629 174.700 -0.017 0.000 1.109 130 T CA 0.693 62.788 62.100 -0.008 0.000 1.119 130 T CB -0.240 68.604 68.868 -0.040 0.000 0.900 130 T HN 0.301 nan 8.240 nan 0.000 0.503 131 G N 2.012 110.804 108.800 -0.014 0.000 2.485 131 G HA2 -0.201 3.762 3.960 0.006 0.000 0.221 131 G HA3 -0.201 3.762 3.960 0.006 0.000 0.221 131 G C 1.690 176.580 174.900 -0.017 0.000 1.115 131 G CA 0.417 45.503 45.100 -0.023 0.000 0.751 131 G HN 0.386 nan 8.290 nan 0.000 0.567 132 K N -0.241 120.162 120.400 0.006 0.000 2.366 132 K HA 0.219 4.543 4.320 0.006 0.000 0.198 132 K C 1.096 177.700 176.600 0.007 0.000 1.044 132 K CA -0.035 56.260 56.287 0.014 0.000 0.973 132 K CB -0.060 32.465 32.500 0.043 0.000 0.767 132 K HN 0.309 nan 8.250 nan 0.000 0.475 133 L N 1.277 122.501 121.223 0.002 0.000 2.421 133 L HA 0.182 4.526 4.340 0.006 0.000 0.263 133 L C 0.494 177.323 176.870 -0.068 0.000 1.122 133 L CA -0.570 54.260 54.840 -0.017 0.000 0.804 133 L CB 0.683 42.744 42.059 0.002 0.000 1.150 133 L HN -0.142 nan 8.230 nan 0.000 0.457 134 K N 1.516 121.859 120.400 -0.094 0.000 2.322 134 K HA 0.132 4.456 4.320 0.006 0.000 0.283 134 K C -0.563 175.928 176.600 -0.183 0.000 1.042 134 K CA -0.387 55.827 56.287 -0.121 0.000 0.958 134 K CB 0.477 32.906 32.500 -0.118 0.000 0.984 134 K HN 0.402 nan 8.250 nan 0.000 0.473 135 N N 2.275 120.871 118.700 -0.172 0.000 2.508 135 N HA 0.004 4.747 4.740 0.006 0.000 0.264 135 N C -0.791 174.553 175.510 -0.276 0.000 1.216 135 N CA 0.302 53.220 53.050 -0.220 0.000 0.943 135 N CB 0.503 38.905 38.487 -0.141 0.000 1.113 135 N HN 0.513 nan 8.380 nan 0.000 0.447 136 D N -0.611 119.531 120.400 -0.431 0.000 2.870 136 D HA -0.169 4.474 4.640 0.006 0.000 0.228 136 D C -0.684 175.343 176.300 -0.455 0.000 1.147 136 D CA 1.136 54.893 54.000 -0.406 0.000 0.757 136 D CB -0.568 40.185 40.800 -0.078 0.000 1.091 136 D HN 0.433 nan 8.370 nan 0.000 0.429 137 K N -0.530 119.433 120.400 -0.727 0.000 2.512 137 K HA 0.520 4.843 4.320 0.006 0.000 0.263 137 K C -0.361 175.978 176.600 -0.435 0.000 0.966 137 K CA -0.821 55.238 56.287 -0.379 0.000 0.851 137 K CB 2.621 34.986 32.500 -0.225 0.000 1.395 137 K HN -0.151 nan 8.250 nan 0.000 0.440 138 V N 1.904 121.704 119.914 -0.189 0.000 2.432 138 V HA 0.167 4.290 4.120 0.006 0.000 0.271 138 V C 0.095 176.086 176.094 -0.172 0.000 1.046 138 V CA -0.189 61.992 62.300 -0.198 0.000 0.945 138 V CB 1.154 32.848 31.823 -0.215 0.000 0.992 138 V HN 0.617 nan 8.190 nan 0.000 0.471 139 S N 5.882 121.489 115.700 -0.155 0.000 2.462 139 S HA 0.595 5.068 4.470 0.006 0.000 0.294 139 S C -0.103 174.407 174.600 -0.151 0.000 1.144 139 S CA -0.723 57.386 58.200 -0.152 0.000 1.088 139 S CB 0.879 64.044 63.200 -0.058 0.000 1.009 139 S HN 0.660 nan 8.310 nan 0.000 0.484 140 R N 1.762 122.082 120.500 -0.300 0.000 2.514 140 R HA 0.628 4.971 4.340 0.006 0.000 0.301 140 R C -1.381 174.674 176.300 -0.409 0.000 0.962 140 R CA -0.340 55.651 56.100 -0.181 0.000 0.882 140 R CB 1.154 31.404 30.300 -0.084 0.000 1.143 140 R HN 0.489 nan 8.270 nan 0.000 0.452 141 F N 0.242 120.291 119.950 0.165 0.000 2.588 141 F HA 0.267 4.797 4.527 0.005 0.000 0.310 141 F C -0.061 175.880 175.800 0.234 0.000 1.082 141 F CA -1.132 56.986 58.000 0.198 0.000 0.929 141 F CB 1.797 40.956 39.000 0.266 0.000 1.254 141 F HN 0.274 nan 8.300 nan 0.000 0.455 142 D N 2.463 123.057 120.400 0.323 0.000 2.350 142 D HA 0.242 4.886 4.640 0.006 0.000 0.249 142 D C -0.557 175.929 176.300 0.311 0.000 1.119 142 D CA 0.317 54.456 54.000 0.231 0.000 0.886 142 D CB 0.949 41.816 40.800 0.112 0.000 1.195 142 D HN 0.329 nan 8.370 nan 0.000 0.437 143 F N 0.172 120.240 119.950 0.196 0.000 2.561 143 F HA 0.716 5.248 4.527 0.008 0.000 0.321 143 F C -1.150 174.721 175.800 0.118 0.000 1.065 143 F CA -1.286 56.799 58.000 0.142 0.000 0.934 143 F CB 0.930 40.034 39.000 0.174 0.000 1.215 143 F HN 0.020 nan 8.300 nan 0.000 0.471 144 I N 3.283 124.003 120.570 0.251 0.000 2.468 144 I HA 0.355 4.529 4.170 0.006 0.000 0.284 144 I C -0.506 175.776 176.117 0.274 0.000 1.038 144 I CA -0.555 60.830 61.300 0.142 0.000 1.083 144 I CB 1.794 39.829 38.000 0.058 0.000 1.223 144 I HN 0.740 nan 8.210 nan 0.000 0.443 145 R N 6.263 126.967 120.500 0.340 0.000 2.265 145 R HA 0.512 4.855 4.340 0.006 0.000 0.314 145 R C -0.901 175.462 176.300 0.105 0.000 1.053 145 R CA -0.152 56.076 56.100 0.213 0.000 0.931 145 R CB 0.743 31.150 30.300 0.179 0.000 1.024 145 R HN 0.634 nan 8.270 nan 0.000 0.457 146 Q N 3.870 123.711 119.800 0.068 0.000 2.458 146 Q HA 0.518 4.861 4.340 0.006 0.000 0.282 146 Q C -0.876 175.138 176.000 0.024 0.000 1.106 146 Q CA -1.069 54.760 55.803 0.042 0.000 0.814 146 Q CB 2.700 31.460 28.738 0.037 0.000 1.425 146 Q HN 0.668 nan 8.270 nan 0.000 0.437 147 I N -2.260 118.321 120.570 0.017 0.000 2.533 147 I HA 0.483 4.656 4.170 0.006 0.000 0.290 147 I C -0.604 175.519 176.117 0.009 0.000 1.056 147 I CA -0.960 60.346 61.300 0.010 0.000 1.057 147 I CB 2.003 40.006 38.000 0.006 0.000 1.240 147 I HN 0.389 nan 8.210 nan 0.000 0.423 148 E N 5.967 126.171 120.200 0.006 0.000 2.194 148 E HA 0.402 4.755 4.350 0.006 0.000 0.284 148 E C -1.600 175.002 176.600 0.003 0.000 1.035 148 E CA -0.342 56.060 56.400 0.004 0.000 0.836 148 E CB 1.705 31.406 29.700 0.002 0.000 1.070 148 E HN 0.614 nan 8.360 nan 0.000 0.401 149 V N 5.078 124.994 119.914 0.004 0.000 2.443 149 V HA 0.125 4.248 4.120 0.006 0.000 0.293 149 V C -0.374 175.722 176.094 0.003 0.000 1.021 149 V CA -0.815 61.487 62.300 0.003 0.000 0.848 149 V CB 1.606 33.431 31.823 0.004 0.000 0.998 149 V HN 0.774 nan 8.190 nan 0.000 0.424 150 D N 4.273 124.674 120.400 0.002 0.000 2.708 150 D HA -0.203 4.441 4.640 0.006 0.000 0.236 150 D C 1.331 177.632 176.300 0.001 0.000 1.146 150 D CA 1.805 55.806 54.000 0.001 0.000 0.662 150 D CB -1.090 39.712 40.800 0.002 0.000 1.059 150 D HN 1.451 nan 8.370 nan 0.000 0.428 151 G N -0.392 108.408 108.800 0.001 0.000 2.199 151 G HA2 -0.364 3.600 3.960 0.006 0.000 0.254 151 G HA3 -0.364 3.600 3.960 0.006 0.000 0.254 151 G C 0.168 175.069 174.900 0.001 0.000 0.982 151 G CA 0.589 45.689 45.100 -0.000 0.000 0.632 151 G HN 0.637 nan 8.290 nan 0.000 0.529 152 Q N 0.199 120.000 119.800 0.002 0.000 2.271 152 Q HA 0.680 5.024 4.340 0.006 0.000 0.258 152 Q C -0.124 175.879 176.000 0.005 0.000 0.936 152 Q CA -0.862 54.944 55.803 0.004 0.000 0.909 152 Q CB 0.757 29.497 28.738 0.005 0.000 1.253 152 Q HN 0.344 nan 8.270 nan 0.000 0.440 153 L N 5.849 127.076 121.223 0.006 0.000 2.295 153 L HA 0.359 4.702 4.340 0.006 0.000 0.288 153 L C -0.517 176.359 176.870 0.011 0.000 1.079 153 L CA -0.196 54.649 54.840 0.008 0.000 0.830 153 L CB 0.469 42.533 42.059 0.008 0.000 1.200 153 L HN 0.586 nan 8.230 nan 0.000 0.438 154 I N 2.492 123.070 120.570 0.013 0.000 2.336 154 I HA 0.184 4.357 4.170 0.006 0.000 0.292 154 I C 0.480 176.609 176.117 0.020 0.000 0.991 154 I CA -0.319 60.990 61.300 0.015 0.000 1.227 154 I CB 1.606 39.614 38.000 0.014 0.000 1.366 154 I HN 0.452 nan 8.210 nan 0.000 0.466 155 T N 7.213 121.779 114.554 0.021 0.000 2.799 155 T HA 0.204 4.558 4.350 0.006 0.000 0.296 155 T C 1.290 176.006 174.700 0.027 0.000 0.947 155 T CA 0.011 62.126 62.100 0.025 0.000 1.141 155 T CB 0.615 69.493 68.868 0.016 0.000 0.891 155 T HN 0.433 nan 8.240 nan 0.000 0.533 156 L N 1.904 123.149 121.223 0.037 0.000 2.357 156 L HA 0.388 4.731 4.340 0.006 0.000 0.211 156 L C 1.132 178.030 176.870 0.047 0.000 1.075 156 L CA 0.482 55.342 54.840 0.034 0.000 0.830 156 L CB 0.271 42.347 42.059 0.028 0.000 0.996 156 L HN 0.624 nan 8.230 nan 0.000 0.467 157 E N -0.300 119.946 120.200 0.077 0.000 2.380 157 E HA 0.352 4.705 4.350 0.006 0.000 0.281 157 E C -1.546 175.081 176.600 0.046 0.000 0.999 157 E CA -0.321 56.142 56.400 0.105 0.000 0.800 157 E CB 2.107 31.922 29.700 0.192 0.000 1.228 157 E HN 0.019 nan 8.360 nan 0.000 0.436 158 S N 1.343 116.943 115.700 -0.167 0.000 2.607 158 S HA 1.011 5.485 4.470 0.006 0.000 0.273 158 S C 0.084 174.174 174.600 -0.850 0.000 1.148 158 S CA -0.001 57.815 58.200 -0.639 0.000 0.833 158 S CB 2.062 65.077 63.200 -0.308 0.000 1.130 158 S HN 1.051 nan 8.310 nan 0.000 0.470 159 G N 0.382 108.499 108.800 -1.138 0.000 2.491 159 G HA2 0.308 4.271 3.960 0.006 0.000 0.183 159 G HA3 0.308 4.271 3.960 0.006 0.000 0.183 159 G C -1.912 172.903 174.900 -0.141 0.000 1.221 159 G CA -0.527 44.306 45.100 -0.445 0.000 0.996 159 G HN 0.924 nan 8.290 nan 0.000 0.474 160 E N -0.388 120.004 120.200 0.321 0.000 2.166 160 E HA 0.594 4.947 4.350 0.006 0.000 0.275 160 E C -1.596 175.417 176.600 0.688 0.000 0.941 160 E CA -0.782 55.887 56.400 0.449 0.000 0.784 160 E CB 1.356 31.225 29.700 0.282 0.000 1.115 160 E HN 0.311 nan 8.360 nan 0.000 0.399 161 F N 3.919 124.135 119.950 0.444 0.000 2.385 161 F HA 0.281 4.810 4.527 0.004 0.000 0.360 161 F C -0.541 175.349 175.800 0.151 0.000 1.122 161 F CA -0.409 57.670 58.000 0.133 0.000 1.090 161 F CB 1.035 40.081 39.000 0.077 0.000 1.150 161 F HN 0.418 nan 8.300 nan 0.000 0.472 162 Q N 4.521 124.088 119.800 -0.389 0.000 2.256 162 Q HA 0.666 5.009 4.340 0.006 0.000 0.257 162 Q C -1.316 174.396 176.000 -0.481 0.000 0.936 162 Q CA -1.005 54.647 55.803 -0.252 0.000 0.903 162 Q CB 2.708 31.415 28.738 -0.051 0.000 1.263 162 Q HN 0.452 nan 8.270 nan 0.000 0.440 163 V N 2.784 122.553 119.914 -0.242 0.000 2.525 163 V HA 0.252 4.376 4.120 0.006 0.000 0.299 163 V C -1.470 174.533 176.094 -0.153 0.000 1.034 163 V CA -0.853 61.324 62.300 -0.206 0.000 0.863 163 V CB 1.038 32.837 31.823 -0.041 0.000 0.999 163 V HN 0.673 nan 8.190 nan 0.000 0.423 164 Y N 4.766 124.899 120.300 -0.278 0.000 2.335 164 Y HA 0.530 5.083 4.550 0.005 0.000 0.339 164 Y C 0.176 175.986 175.900 -0.151 0.000 0.987 164 Y CA -0.316 57.626 58.100 -0.264 0.000 1.140 164 Y CB 1.168 39.423 38.460 -0.342 0.000 1.173 164 Y HN 0.563 nan 8.280 nan 0.000 0.486 165 K N 6.329 126.468 120.400 -0.435 0.000 2.274 165 K HA 0.378 4.701 4.320 0.006 0.000 0.262 165 K C -0.984 175.455 176.600 -0.269 0.000 0.961 165 K CA -0.457 55.673 56.287 -0.262 0.000 0.833 165 K CB 1.058 33.426 32.500 -0.220 0.000 1.102 165 K HN 0.842 nan 8.250 nan 0.000 0.436 166 Q N 0.924 120.660 119.800 -0.107 0.000 2.699 166 Q HA 0.274 4.617 4.340 0.006 0.000 0.240 166 Q C 0.550 176.481 176.000 -0.115 0.000 1.033 166 Q CA -0.804 54.965 55.803 -0.058 0.000 0.938 166 Q CB 1.434 30.205 28.738 0.056 0.000 1.312 166 Q HN 0.572 nan 8.270 nan 0.000 0.507 167 S N -0.272 115.348 115.700 -0.134 0.000 2.470 167 S HA -0.015 4.459 4.470 0.006 0.000 0.225 167 S C 0.715 174.970 174.600 -0.575 0.000 1.006 167 S CA 0.669 58.659 58.200 -0.351 0.000 0.934 167 S CB 0.049 63.003 63.200 -0.410 0.000 0.778 167 S HN 0.421 nan 8.310 nan 0.000 0.517 168 H N -0.177 118.887 119.070 -0.010 0.000 3.398 168 H HA 0.357 4.916 4.556 0.006 0.000 0.260 168 H C 0.107 175.372 175.328 -0.106 0.000 1.189 168 H CA 0.274 56.325 56.048 0.005 0.000 1.145 168 H CB 0.581 30.401 29.762 0.097 0.000 1.599 168 H HN 0.382 nan 8.280 nan 0.000 0.615 169 S N 0.208 115.809 115.700 -0.165 0.000 2.611 169 S HA 0.822 5.296 4.470 0.006 0.000 0.268 169 S C -1.115 173.305 174.600 -0.299 0.000 1.156 169 S CA -0.359 57.535 58.200 -0.509 0.000 0.817 169 S CB 2.882 65.426 63.200 -1.093 0.000 1.122 169 S HN 0.355 nan 8.310 nan 0.000 0.466 170 A N 0.104 122.732 122.820 -0.320 0.000 2.567 170 A HA 0.725 5.049 4.320 0.006 0.000 0.291 170 A C -2.155 175.358 177.584 -0.119 0.000 1.048 170 A CA -0.735 51.221 52.037 -0.134 0.000 0.661 170 A CB 0.605 19.537 19.000 -0.114 0.000 1.288 170 A HN 1.944 nan 8.150 nan 0.000 0.424 171 L N -1.745 119.471 121.223 -0.013 0.000 2.409 171 L HA 1.010 5.353 4.340 0.006 0.000 0.255 171 L C -0.019 176.826 176.870 -0.043 0.000 1.027 171 L CA -0.465 54.372 54.840 -0.005 0.000 0.834 171 L CB 0.881 42.975 42.059 0.058 0.000 1.426 171 L HN 1.234 nan 8.230 nan 0.000 0.411 172 T N -2.059 112.414 114.554 -0.134 0.000 2.924 172 T HA 1.019 5.372 4.350 0.006 0.000 0.291 172 T C -0.462 174.003 174.700 -0.391 0.000 1.045 172 T CA -0.150 61.697 62.100 -0.421 0.000 1.015 172 T CB 1.908 70.408 68.868 -0.613 0.000 1.103 172 T HN 1.486 nan 8.240 nan 0.000 0.496 173 A N 1.104 123.543 122.820 -0.634 0.000 2.539 173 A HA 0.778 5.101 4.320 0.006 0.000 0.296 173 A C -1.608 175.524 177.584 -0.754 0.000 1.073 173 A CA -0.995 50.714 52.037 -0.547 0.000 0.700 173 A CB 1.174 20.039 19.000 -0.225 0.000 1.296 173 A HN 0.743 nan 8.150 nan 0.000 0.405 174 F N 0.616 120.281 119.950 -0.475 0.000 2.426 174 F HA 0.533 5.063 4.527 0.004 0.000 0.348 174 F C 0.487 176.229 175.800 -0.097 0.000 1.124 174 F CA -0.342 57.521 58.000 -0.227 0.000 1.008 174 F CB 2.303 41.126 39.000 -0.295 0.000 1.139 174 F HN 0.578 nan 8.300 nan 0.000 0.452 175 Q N 3.153 123.195 119.800 0.403 0.000 2.503 175 Q HA 0.265 4.608 4.340 0.006 0.000 0.227 175 Q C -0.524 175.775 176.000 0.498 0.000 1.109 175 Q CA -0.296 55.799 55.803 0.486 0.000 0.922 175 Q CB 0.538 29.561 28.738 0.474 0.000 1.249 175 Q HN 0.653 nan 8.270 nan 0.000 0.530 176 T N 3.564 118.380 114.554 0.437 0.000 2.940 176 T HA 0.055 4.408 4.350 0.006 0.000 0.309 176 T C 0.520 175.339 174.700 0.199 0.000 1.056 176 T CA -0.075 62.234 62.100 0.349 0.000 1.137 176 T CB 0.575 69.598 68.868 0.259 0.000 0.976 176 T HN 0.564 nan 8.240 nan 0.000 0.547 177 E N 0.879 121.138 120.200 0.099 0.000 2.467 177 E HA 0.127 4.480 4.350 0.006 0.000 0.213 177 E C 0.264 176.880 176.600 0.027 0.000 0.823 177 E CA 0.283 56.716 56.400 0.055 0.000 1.233 177 E CB 0.794 30.509 29.700 0.024 0.000 1.233 177 E HN 0.624 nan 8.360 nan 0.000 0.585 178 Q N 0.533 120.336 119.800 0.006 0.000 2.377 178 Q HA 0.565 4.908 4.340 0.006 0.000 0.279 178 Q C -0.575 175.436 176.000 0.018 0.000 1.049 178 Q CA -0.607 55.199 55.803 0.004 0.000 0.825 178 Q CB 3.197 31.922 28.738 -0.020 0.000 1.401 178 Q HN 0.066 nan 8.270 nan 0.000 0.404 179 I N -2.217 118.367 120.570 0.024 0.000 2.769 179 I HA 0.430 4.603 4.170 0.006 0.000 0.298 179 I C -0.324 175.805 176.117 0.021 0.000 1.128 179 I CA -1.128 60.190 61.300 0.029 0.000 1.031 179 I CB 2.134 40.153 38.000 0.033 0.000 1.235 179 I HN 0.516 nan 8.210 nan 0.000 0.423 180 Q N 3.074 122.886 119.800 0.020 0.000 2.283 180 Q HA -0.057 4.286 4.340 0.006 0.000 0.301 180 Q C -0.399 175.609 176.000 0.014 0.000 1.063 180 Q CA 0.214 56.028 55.803 0.018 0.000 0.952 180 Q CB 0.539 29.287 28.738 0.016 0.000 1.166 180 Q HN 0.701 nan 8.270 nan 0.000 0.381 181 D N 1.867 122.278 120.400 0.018 0.000 2.425 181 D HA -0.013 4.630 4.640 0.006 0.000 0.247 181 D C 0.201 176.490 176.300 -0.019 0.000 1.147 181 D CA 0.351 54.355 54.000 0.008 0.000 0.879 181 D CB 1.031 41.848 40.800 0.028 0.000 1.179 181 D HN 0.542 nan 8.370 nan 0.000 0.456 182 S N 2.781 118.461 115.700 -0.032 0.000 2.528 182 S HA -0.139 4.335 4.470 0.006 0.000 0.244 182 S C 1.289 175.831 174.600 -0.097 0.000 0.982 182 S CA 0.878 59.048 58.200 -0.049 0.000 0.953 182 S CB 0.129 63.306 63.200 -0.038 0.000 0.754 182 S HN 0.566 nan 8.310 nan 0.000 0.529 183 E N -0.487 119.614 120.200 -0.165 0.000 2.207 183 E HA 0.113 4.466 4.350 0.006 0.000 0.197 183 E C -0.128 176.189 176.600 -0.471 0.000 0.914 183 E CA 0.252 56.431 56.400 -0.369 0.000 0.914 183 E CB 0.366 29.738 29.700 -0.547 0.000 0.893 183 E HN 0.413 nan 8.360 nan 0.000 0.479 184 H N 0.696 119.768 119.070 0.004 0.000 2.587 184 H HA 0.261 4.819 4.556 0.004 0.000 0.325 184 H C -0.281 175.049 175.328 0.003 0.000 1.012 184 H CA -0.618 55.432 56.048 0.003 0.000 1.213 184 H CB 1.316 31.079 29.762 0.003 0.000 1.431 184 H HN 0.085 nan 8.280 nan 0.000 0.492 185 S N 1.152 116.909 115.700 0.094 0.000 2.576 185 S HA 0.251 4.725 4.470 0.006 0.000 0.272 185 S C 1.494 176.134 174.600 0.066 0.000 1.352 185 S CA 0.291 58.526 58.200 0.058 0.000 1.021 185 S CB 0.867 64.089 63.200 0.037 0.000 0.887 185 S HN 0.995 nan 8.310 nan 0.000 0.542 186 G N 0.352 109.178 108.800 0.044 0.000 2.212 186 G HA2 -0.226 3.737 3.960 0.006 0.000 0.266 186 G HA3 -0.226 3.737 3.960 0.006 0.000 0.266 186 G C -0.073 174.850 174.900 0.039 0.000 0.978 186 G CA 0.457 45.578 45.100 0.035 0.000 0.632 186 G HN 0.732 nan 8.290 nan 0.000 0.537 187 K N 0.542 120.977 120.400 0.059 0.000 2.274 187 K HA 0.586 4.910 4.320 0.006 0.000 0.262 187 K C 0.137 176.764 176.600 0.045 0.000 0.961 187 K CA -0.601 55.723 56.287 0.062 0.000 0.833 187 K CB 1.311 33.881 32.500 0.117 0.000 1.102 187 K HN 0.116 nan 8.250 nan 0.000 0.436 188 M N 2.457 122.076 119.600 0.032 0.000 2.423 188 M HA 0.395 4.878 4.480 0.006 0.000 0.335 188 M C -0.054 176.260 176.300 0.024 0.000 1.177 188 M CA -1.055 54.258 55.300 0.022 0.000 1.038 188 M CB 1.432 34.038 32.600 0.011 0.000 1.641 188 M HN 0.146 nan 8.290 nan 0.000 0.455 189 V N 1.429 121.356 119.914 0.021 0.000 2.628 189 V HA 0.633 4.756 4.120 0.006 0.000 0.306 189 V C 0.252 176.359 176.094 0.021 0.000 1.045 189 V CA -1.480 60.833 62.300 0.022 0.000 0.905 189 V CB 1.548 33.383 31.823 0.021 0.000 0.997 189 V HN 0.972 nan 8.190 nan 0.000 0.436 190 A N 3.892 126.725 122.820 0.022 0.000 2.522 190 A HA 0.483 4.806 4.320 0.006 0.000 0.256 190 A C 0.114 177.718 177.584 0.032 0.000 1.086 190 A CA 0.413 52.465 52.037 0.025 0.000 0.763 190 A CB -0.130 18.884 19.000 0.024 0.000 1.024 190 A HN 0.811 nan 8.150 nan 0.000 0.502 191 K N 2.566 122.991 120.400 0.042 0.000 2.571 191 K HA 0.322 4.645 4.320 0.006 0.000 0.252 191 K C -1.175 175.471 176.600 0.075 0.000 0.956 191 K CA -0.519 55.800 56.287 0.053 0.000 0.822 191 K CB 1.306 33.836 32.500 0.050 0.000 1.286 191 K HN 0.837 nan 8.250 nan 0.000 0.439 192 R N 3.478 124.027 120.500 0.083 0.000 2.295 192 R HA 0.342 4.685 4.340 0.006 0.000 0.324 192 R C -0.709 175.671 176.300 0.133 0.000 0.968 192 R CA -0.688 55.480 56.100 0.114 0.000 0.837 192 R CB 1.796 32.157 30.300 0.101 0.000 1.133 192 R HN 0.577 nan 8.270 nan 0.000 0.450 193 Q N 2.110 122.017 119.800 0.178 0.000 2.418 193 Q HA 0.434 4.778 4.340 0.006 0.000 0.282 193 Q C -1.612 174.563 176.000 0.291 0.000 1.044 193 Q CA -0.872 55.050 55.803 0.198 0.000 0.813 193 Q CB 2.944 31.765 28.738 0.139 0.000 1.428 193 Q HN 0.454 nan 8.270 nan 0.000 0.402 194 F N 1.974 121.997 119.950 0.122 0.000 2.547 194 F HA 0.658 5.188 4.527 0.004 0.000 0.316 194 F C -1.220 174.624 175.800 0.073 0.000 1.121 194 F CA -0.402 57.675 58.000 0.127 0.000 0.911 194 F CB 1.310 40.381 39.000 0.117 0.000 1.179 194 F HN 0.536 nan 8.300 nan 0.000 0.443 195 R N 5.103 125.240 120.500 -0.606 0.000 2.680 195 R HA 0.603 4.946 4.340 0.006 0.000 0.269 195 R C -2.045 173.920 176.300 -0.559 0.000 1.026 195 R CA -0.976 54.808 56.100 -0.527 0.000 0.889 195 R CB 1.547 31.635 30.300 -0.353 0.000 1.241 195 R HN 0.540 nan 8.270 nan 0.000 0.463 196 I N 1.637 121.972 120.570 -0.393 0.000 2.575 196 I HA 0.297 4.471 4.170 0.006 0.000 0.285 196 I C 1.161 177.223 176.117 -0.091 0.000 1.085 196 I CA 0.460 61.619 61.300 -0.235 0.000 1.403 196 I CB 1.589 39.504 38.000 -0.141 0.000 1.409 196 I HN 0.932 nan 8.210 nan 0.000 0.557 197 G N 3.894 112.667 108.800 -0.044 0.000 2.766 197 G HA2 0.137 4.100 3.960 0.006 0.000 0.206 197 G HA3 0.137 4.100 3.960 0.006 0.000 0.206 197 G C -0.125 174.800 174.900 0.042 0.000 2.072 197 G CA -0.120 45.042 45.100 0.105 0.000 0.798 197 G HN 0.523 nan 8.290 nan 0.000 0.703 198 D N 0.204 120.616 120.400 0.019 0.000 2.253 198 D HA 0.506 5.149 4.640 0.006 0.000 0.249 198 D C -0.723 175.583 176.300 0.010 0.000 1.049 198 D CA 0.193 54.210 54.000 0.029 0.000 0.929 198 D CB 2.384 43.202 40.800 0.030 0.000 1.176 198 D HN 0.032 nan 8.370 nan 0.000 0.437 199 I N 1.504 122.101 120.570 0.046 0.000 2.476 199 I HA 0.487 4.660 4.170 0.006 0.000 0.281 199 I C -0.132 176.031 176.117 0.077 0.000 1.040 199 I CA -0.216 61.102 61.300 0.032 0.000 1.094 199 I CB 1.573 39.626 38.000 0.089 0.000 1.219 199 I HN 0.344 nan 8.210 nan 0.000 0.450 200 A N 4.157 126.927 122.820 -0.083 0.000 2.535 200 A HA 1.046 5.370 4.320 0.006 0.000 0.296 200 A C -0.148 177.240 177.584 -0.327 0.000 1.248 200 A CA -0.176 51.827 52.037 -0.056 0.000 0.686 200 A CB 1.385 20.454 19.000 0.114 0.000 1.315 200 A HN 1.002 nan 8.150 nan 0.000 0.460 201 G N -0.955 107.752 108.800 -0.156 0.000 2.247 201 G HA2 0.229 4.192 3.960 0.006 0.000 0.229 201 G HA3 0.229 4.192 3.960 0.006 0.000 0.229 201 G C -1.170 173.765 174.900 0.059 0.000 1.345 201 G CA -0.189 44.850 45.100 -0.102 0.000 1.100 201 G HN 0.822 nan 8.290 nan 0.000 0.473 202 E N 1.917 122.229 120.200 0.187 0.000 1.892 202 E HA 0.215 4.568 4.350 0.006 0.000 0.271 202 E C -0.209 176.482 176.600 0.152 0.000 1.146 202 E CA -0.338 56.173 56.400 0.185 0.000 1.096 202 E CB -0.228 29.594 29.700 0.203 0.000 1.155 202 E HN 0.396 nan 8.360 nan 0.000 0.458 203 H N 1.580 120.625 119.070 -0.042 0.000 3.125 203 H HA -0.026 4.534 4.556 0.005 0.000 0.310 203 H C 0.284 175.429 175.328 -0.306 0.000 0.980 203 H CA 0.439 56.179 56.048 -0.513 0.000 1.422 203 H CB 0.282 29.354 29.762 -1.150 0.000 1.432 203 H HN 0.225 nan 8.280 nan 0.000 0.577 204 T N 2.893 117.345 114.554 -0.170 0.000 2.870 204 T HA -0.012 4.342 4.350 0.006 0.000 0.300 204 T C 0.821 175.552 174.700 0.051 0.000 0.989 204 T CA -0.275 61.802 62.100 -0.039 0.000 1.139 204 T CB 0.753 69.601 68.868 -0.033 0.000 0.920 204 T HN 0.499 nan 8.240 nan 0.000 0.537 205 S N 2.570 118.320 115.700 0.084 0.000 2.516 205 S HA 0.080 4.554 4.470 0.006 0.000 0.282 205 S C 1.140 175.820 174.600 0.132 0.000 1.286 205 S CA -0.733 57.551 58.200 0.140 0.000 1.066 205 S CB -0.359 62.900 63.200 0.099 0.000 0.884 205 S HN 0.623 nan 8.310 nan 0.000 0.491 206 F N 4.614 124.590 119.950 0.043 0.000 2.115 206 F HA -0.192 4.338 4.527 0.005 0.000 0.300 206 F C 1.736 177.551 175.800 0.025 0.000 1.092 206 F CA 2.259 60.281 58.000 0.035 0.000 1.245 206 F CB -0.103 38.913 39.000 0.026 0.000 0.995 206 F HN 0.662 nan 8.300 nan 0.000 0.481 207 D N -0.094 120.348 120.400 0.070 0.000 2.347 207 D HA -0.074 4.569 4.640 0.006 0.000 0.215 207 D C 1.128 177.375 176.300 -0.088 0.000 0.976 207 D CA 0.841 54.826 54.000 -0.025 0.000 0.884 207 D CB -0.207 40.644 40.800 0.083 0.000 0.915 207 D HN 0.425 nan 8.370 nan 0.000 0.526 208 K N 0.551 120.907 120.400 -0.073 0.000 2.699 208 K HA 0.252 4.576 4.320 0.006 0.000 0.210 208 K C 0.228 176.745 176.600 -0.138 0.000 1.076 208 K CA -0.205 56.030 56.287 -0.086 0.000 1.109 208 K CB 0.943 33.419 32.500 -0.039 0.000 0.862 208 K HN 0.001 nan 8.250 nan 0.000 0.470 209 L N 1.985 123.084 121.223 -0.206 0.000 2.436 209 L HA 0.214 4.558 4.340 0.006 0.000 0.265 209 L C -1.964 174.715 176.870 -0.319 0.000 1.168 209 L CA -2.014 52.672 54.840 -0.256 0.000 0.815 209 L CB 0.114 42.029 42.059 -0.240 0.000 1.109 209 L HN -0.065 nan 8.230 nan 0.000 0.462 210 P HA -0.014 nan 4.420 nan 0.000 0.265 210 P C -0.137 177.007 177.300 -0.260 0.000 1.187 210 P CA 0.115 62.934 63.100 -0.469 0.000 0.766 210 P CB 0.467 31.663 31.700 -0.841 0.000 0.820 211 E N 0.798 120.916 120.200 -0.137 0.000 2.216 211 E HA 0.089 4.442 4.350 0.006 0.000 0.192 211 E C 1.114 177.725 176.600 0.019 0.000 0.988 211 E CA 0.549 56.915 56.400 -0.056 0.000 0.834 211 E CB 0.030 29.702 29.700 -0.046 0.000 0.772 211 E HN 0.610 nan 8.360 nan 0.000 0.479 212 G N -0.607 108.216 108.800 0.039 0.000 2.788 212 G HA2 0.538 4.501 3.960 0.006 0.000 0.293 212 G HA3 0.538 4.501 3.960 0.006 0.000 0.293 212 G C -0.310 174.690 174.900 0.167 0.000 1.392 212 G CA -0.295 44.867 45.100 0.103 0.000 0.810 212 G HN 0.307 nan 8.290 nan 0.000 0.508 213 G N -1.057 107.832 108.800 0.148 0.000 2.760 213 G HA2 0.083 4.047 3.960 0.006 0.000 0.246 213 G HA3 0.083 4.047 3.960 0.006 0.000 0.246 213 G C -0.411 174.618 174.900 0.216 0.000 1.359 213 G CA 0.044 45.240 45.100 0.159 0.000 0.861 213 G HN 0.767 nan 8.290 nan 0.000 0.541 214 R N -0.713 119.871 120.500 0.140 0.000 2.939 214 R HA 0.857 5.200 4.340 0.006 0.000 0.254 214 R C -0.127 176.206 176.300 0.054 0.000 1.123 214 R CA -0.276 55.825 56.100 0.001 0.000 1.020 214 R CB 2.032 32.306 30.300 -0.045 0.000 1.206 214 R HN 1.630 nan 8.270 nan 0.000 0.491 215 A N 0.336 123.094 122.820 -0.103 0.000 2.455 215 A HA 0.505 4.828 4.320 0.006 0.000 0.300 215 A C -1.013 176.421 177.584 -0.250 0.000 1.040 215 A CA -0.758 51.192 52.037 -0.146 0.000 0.697 215 A CB 1.674 20.617 19.000 -0.095 0.000 1.265 215 A HN 0.660 nan 8.150 nan 0.000 0.407 216 T N 0.030 114.409 114.554 -0.292 0.000 2.758 216 T HA 0.653 5.007 4.350 0.006 0.000 0.285 216 T C -0.897 173.644 174.700 -0.265 0.000 0.981 216 T CA -0.236 61.761 62.100 -0.171 0.000 0.965 216 T CB 0.271 69.096 68.868 -0.072 0.000 0.927 216 T HN 0.362 nan 8.240 nan 0.000 0.448 217 Y N 1.747 122.117 120.300 0.118 0.000 2.341 217 Y HA 0.585 5.138 4.550 0.006 0.000 0.337 217 Y C 0.924 176.898 175.900 0.123 0.000 1.014 217 Y CA -1.145 57.040 58.100 0.142 0.000 1.111 217 Y CB 1.566 40.144 38.460 0.196 0.000 1.194 217 Y HN 0.439 nan 8.280 nan 0.000 0.462 218 R N 1.992 122.628 120.500 0.227 0.000 2.480 218 R HA 0.768 5.112 4.340 0.006 0.000 0.306 218 R C -0.167 176.236 176.300 0.172 0.000 0.958 218 R CA -0.693 55.507 56.100 0.166 0.000 0.861 218 R CB 1.993 32.359 30.300 0.111 0.000 1.171 218 R HN 0.932 nan 8.270 nan 0.000 0.445 219 G N 0.580 109.468 108.800 0.147 0.000 2.604 219 G HA2 0.270 4.233 3.960 0.006 0.000 0.242 219 G HA3 0.270 4.233 3.960 0.006 0.000 0.242 219 G C -1.235 173.719 174.900 0.091 0.000 1.208 219 G CA -0.294 44.889 45.100 0.139 0.000 0.912 219 G HN 0.356 nan 8.290 nan 0.000 0.502 220 T N 0.496 115.057 114.554 0.012 0.000 2.856 220 T HA 0.718 5.072 4.350 0.006 0.000 0.283 220 T C -0.340 174.332 174.700 -0.048 0.000 1.008 220 T CA 0.244 62.324 62.100 -0.033 0.000 0.997 220 T CB 1.592 70.373 68.868 -0.145 0.000 0.992 220 T HN 1.202 nan 8.240 nan 0.000 0.454 221 A N 3.037 125.869 122.820 0.020 0.000 2.330 221 A HA 0.835 5.159 4.320 0.006 0.000 0.313 221 A C -0.934 176.704 177.584 0.091 0.000 1.124 221 A CA -0.813 51.220 52.037 -0.007 0.000 0.774 221 A CB 0.281 19.254 19.000 -0.044 0.000 1.198 221 A HN 0.786 nan 8.150 nan 0.000 0.465 222 F N 0.823 120.716 119.950 -0.096 0.000 2.556 222 F HA 0.880 5.410 4.527 0.005 0.000 0.314 222 F C 0.184 175.920 175.800 -0.108 0.000 1.106 222 F CA -0.786 57.165 58.000 -0.081 0.000 0.911 222 F CB 1.259 40.237 39.000 -0.036 0.000 1.190 222 F HN 0.725 nan 8.300 nan 0.000 0.448 223 G N 0.309 108.961 108.800 -0.248 0.000 3.211 223 G HA2 0.456 4.419 3.960 0.006 0.000 0.262 223 G HA3 0.456 4.419 3.960 0.006 0.000 0.262 223 G C -1.157 173.072 174.900 -1.119 0.000 1.352 223 G CA -1.129 43.535 45.100 -0.727 0.000 1.004 223 G HN 0.846 nan 8.290 nan 0.000 0.559 224 S N 0.197 115.080 115.700 -1.363 0.000 2.626 224 S HA 0.111 4.585 4.470 0.006 0.000 0.303 224 S C 0.509 174.922 174.600 -0.311 0.000 1.256 224 S CA 0.990 58.746 58.200 -0.740 0.000 1.069 224 S CB -0.299 62.741 63.200 -0.268 0.000 0.807 224 S HN 0.537 nan 8.310 nan 0.000 0.500 225 D N 1.742 122.054 120.400 -0.147 0.000 2.955 225 D HA -0.178 4.466 4.640 0.006 0.000 0.226 225 D C -0.437 175.831 176.300 -0.054 0.000 1.178 225 D CA 1.700 55.670 54.000 -0.050 0.000 0.808 225 D CB -0.945 39.839 40.800 -0.026 0.000 1.099 225 D HN 0.694 nan 8.370 nan 0.000 0.421 226 D N -0.993 119.358 120.400 -0.081 0.000 2.318 226 D HA 0.469 5.113 4.640 0.006 0.000 0.233 226 D C -0.255 176.059 176.300 0.023 0.000 1.348 226 D CA -0.162 53.816 54.000 -0.036 0.000 0.983 226 D CB 0.633 41.397 40.800 -0.060 0.000 1.416 226 D HN -0.029 nan 8.370 nan 0.000 0.558 227 A N 2.139 124.995 122.820 0.060 0.000 2.507 227 A HA 0.508 4.832 4.320 0.006 0.000 0.270 227 A C 1.424 179.062 177.584 0.090 0.000 1.318 227 A CA 0.250 52.355 52.037 0.113 0.000 0.924 227 A CB 0.135 19.165 19.000 0.050 0.000 1.061 227 A HN 0.446 nan 8.150 nan 0.000 0.516 228 G N -0.365 108.476 108.800 0.068 0.000 3.189 228 G HA2 0.398 4.361 3.960 0.006 0.000 0.225 228 G HA3 0.398 4.361 3.960 0.006 0.000 0.225 228 G C 0.694 175.648 174.900 0.090 0.000 1.159 228 G CA 0.472 45.612 45.100 0.067 0.000 0.763 228 G HN 0.643 nan 8.290 nan 0.000 0.549 229 G N 0.126 108.977 108.800 0.085 0.000 2.503 229 G HA2 0.456 4.420 3.960 0.006 0.000 0.257 229 G HA3 0.456 4.420 3.960 0.006 0.000 0.257 229 G C -0.352 174.601 174.900 0.089 0.000 1.214 229 G CA -0.503 44.643 45.100 0.076 0.000 0.839 229 G HN 0.142 nan 8.290 nan 0.000 0.559 230 K N 0.982 121.435 120.400 0.089 0.000 2.206 230 K HA 0.328 4.651 4.320 0.006 0.000 0.264 230 K C -1.026 175.592 176.600 0.031 0.000 0.967 230 K CA -0.721 55.622 56.287 0.094 0.000 0.844 230 K CB 1.873 34.477 32.500 0.172 0.000 1.099 230 K HN 0.237 nan 8.250 nan 0.000 0.441 231 L N 3.218 124.469 121.223 0.047 0.000 2.313 231 L HA 0.467 4.810 4.340 0.006 0.000 0.283 231 L C -1.038 175.885 176.870 0.088 0.000 1.013 231 L CA 0.041 54.905 54.840 0.040 0.000 0.816 231 L CB 1.538 43.607 42.059 0.017 0.000 1.236 231 L HN 0.542 nan 8.230 nan 0.000 0.419 232 T N 5.052 119.661 114.554 0.091 0.000 2.841 232 T HA 0.550 4.903 4.350 0.006 0.000 0.283 232 T C -1.585 173.231 174.700 0.194 0.000 1.000 232 T CA -0.265 61.909 62.100 0.123 0.000 0.977 232 T CB 1.535 70.439 68.868 0.060 0.000 0.979 232 T HN 0.496 nan 8.240 nan 0.000 0.446 233 Y N 1.111 121.468 120.300 0.096 0.000 2.479 233 Y HA 0.484 5.037 4.550 0.006 0.000 0.338 233 Y C -0.810 175.215 175.900 0.208 0.000 1.055 233 Y CA -0.548 57.620 58.100 0.114 0.000 1.023 233 Y CB 2.059 40.572 38.460 0.088 0.000 1.287 233 Y HN 0.628 nan 8.280 nan 0.000 0.447 234 T N 6.731 121.097 114.554 -0.313 0.000 2.841 234 T HA 0.597 4.950 4.350 0.006 0.000 0.285 234 T C -0.813 173.757 174.700 -0.216 0.000 0.991 234 T CA -0.463 61.552 62.100 -0.141 0.000 0.966 234 T CB 0.757 69.530 68.868 -0.157 0.000 0.962 234 T HN 0.413 nan 8.240 nan 0.000 0.438 235 I N 2.799 123.328 120.570 -0.068 0.000 2.378 235 I HA 0.311 4.484 4.170 0.006 0.000 0.291 235 I C -0.394 175.467 176.117 -0.426 0.000 0.992 235 I CA -0.769 60.399 61.300 -0.221 0.000 1.154 235 I CB 1.550 39.416 38.000 -0.223 0.000 1.315 235 I HN 0.510 nan 8.210 nan 0.000 0.448 236 D N 6.175 126.395 120.400 -0.299 0.000 2.412 236 D HA 0.191 4.834 4.640 0.006 0.000 0.224 236 D C 0.528 176.711 176.300 -0.196 0.000 1.093 236 D CA -0.277 53.593 54.000 -0.217 0.000 0.850 236 D CB 0.835 41.581 40.800 -0.091 0.000 1.046 236 D HN 0.255 nan 8.370 nan 0.000 0.507 237 F N 2.572 122.547 119.950 0.042 0.000 2.234 237 F HA -0.008 4.522 4.527 0.005 0.000 0.299 237 F C 2.480 178.282 175.800 0.004 0.000 1.087 237 F CA 0.791 58.806 58.000 0.024 0.000 1.340 237 F CB -0.619 38.388 39.000 0.012 0.000 1.031 237 F HN 0.516 nan 8.300 nan 0.000 0.500 238 A N 0.074 122.993 122.820 0.165 0.000 1.877 238 A HA -0.039 4.284 4.320 0.006 0.000 0.216 238 A C 2.343 179.967 177.584 0.067 0.000 1.186 238 A CA 1.848 53.940 52.037 0.093 0.000 0.620 238 A CB -1.196 17.843 19.000 0.064 0.000 0.822 238 A HN 0.280 nan 8.150 nan 0.000 0.443 239 A N -1.497 121.353 122.820 0.050 0.000 2.178 239 A HA 0.228 4.551 4.320 0.006 0.000 0.211 239 A C 0.964 178.584 177.584 0.060 0.000 1.157 239 A CA 0.729 52.791 52.037 0.042 0.000 0.780 239 A CB -0.338 18.673 19.000 0.019 0.000 0.828 239 A HN 0.464 nan 8.150 nan 0.000 0.476 240 K N -0.338 120.107 120.400 0.075 0.000 3.257 240 K HA -0.192 4.131 4.320 0.006 0.000 0.270 240 K C -0.672 175.982 176.600 0.090 0.000 0.984 240 K CA 0.937 57.290 56.287 0.111 0.000 0.739 240 K CB -1.570 31.032 32.500 0.169 0.000 1.351 240 K HN 0.760 nan 8.250 nan 0.000 0.463 241 Q N -0.706 119.114 119.800 0.034 0.000 2.389 241 Q HA 0.619 4.962 4.340 0.006 0.000 0.277 241 Q C -0.186 175.812 176.000 -0.005 0.000 1.082 241 Q CA -0.715 55.108 55.803 0.033 0.000 0.810 241 Q CB 2.696 31.443 28.738 0.015 0.000 1.374 241 Q HN 0.357 nan 8.270 nan 0.000 0.422 242 G N 1.805 110.631 108.800 0.043 0.000 2.620 242 G HA2 0.626 4.589 3.960 0.006 0.000 0.301 242 G HA3 0.626 4.589 3.960 0.006 0.000 0.301 242 G C -1.336 173.476 174.900 -0.147 0.000 1.347 242 G CA -0.416 44.654 45.100 -0.050 0.000 0.971 242 G HN 0.640 nan 8.290 nan 0.000 0.488 243 N N -0.048 118.297 118.700 -0.591 0.000 2.708 243 N HA 0.794 5.537 4.740 0.006 0.000 0.257 243 N C -0.261 174.796 175.510 -0.754 0.000 1.373 243 N CA -0.214 52.572 53.050 -0.440 0.000 0.843 243 N CB 1.922 40.306 38.487 -0.171 0.000 1.503 243 N HN 1.110 nan 8.380 nan 0.000 0.504 244 G N -0.254 108.355 108.800 -0.318 0.000 2.494 244 G HA2 0.487 4.450 3.960 0.006 0.000 0.308 244 G HA3 0.487 4.450 3.960 0.006 0.000 0.308 244 G C -1.975 172.888 174.900 -0.062 0.000 1.263 244 G CA -0.621 44.392 45.100 -0.146 0.000 0.840 244 G HN 0.729 nan 8.290 nan 0.000 0.479 245 K N -0.617 119.772 120.400 -0.019 0.000 2.527 245 K HA 0.667 4.990 4.320 0.006 0.000 0.260 245 K C -1.616 174.955 176.600 -0.048 0.000 0.937 245 K CA -0.725 55.534 56.287 -0.047 0.000 0.826 245 K CB 2.317 34.790 32.500 -0.046 0.000 1.359 245 K HN 0.397 nan 8.250 nan 0.000 0.434 246 I N 2.803 123.330 120.570 -0.072 0.000 2.433 246 I HA 0.343 4.517 4.170 0.006 0.000 0.292 246 I C -0.698 175.345 176.117 -0.123 0.000 1.001 246 I CA -0.504 60.747 61.300 -0.082 0.000 1.119 246 I CB 1.997 39.946 38.000 -0.084 0.000 1.289 246 I HN 0.584 nan 8.210 nan 0.000 0.438 247 E N 3.590 123.680 120.200 -0.185 0.000 2.367 247 E HA 0.472 4.825 4.350 0.006 0.000 0.273 247 E C -0.843 175.551 176.600 -0.344 0.000 0.903 247 E CA -0.817 55.337 56.400 -0.410 0.000 0.764 247 E CB 1.825 31.045 29.700 -0.799 0.000 1.252 247 E HN 0.706 nan 8.360 nan 0.000 0.446 248 H N -0.875 118.202 119.070 0.011 0.000 3.428 248 H HA -0.168 4.391 4.556 0.005 0.000 0.204 248 H C -0.217 175.110 175.328 -0.000 0.000 1.078 248 H CA 0.080 56.133 56.048 0.008 0.000 1.183 248 H CB -1.542 28.227 29.762 0.012 0.000 1.132 248 H HN 0.297 nan 8.280 nan 0.000 0.323 249 L N 1.223 122.473 121.223 0.045 0.000 2.461 249 L HA 0.002 4.346 4.340 0.006 0.000 0.272 249 L C 1.711 178.589 176.870 0.013 0.000 1.197 249 L CA 0.344 55.191 54.840 0.012 0.000 0.836 249 L CB 0.511 42.547 42.059 -0.038 0.000 1.105 249 L HN 0.219 nan 8.230 nan 0.000 0.477 250 K N 0.709 121.109 120.400 0.001 0.000 2.097 250 K HA -0.081 4.242 4.320 0.006 0.000 0.205 250 K C 0.914 177.506 176.600 -0.012 0.000 1.050 250 K CA 0.790 57.078 56.287 0.002 0.000 0.938 250 K CB -0.010 32.488 32.500 -0.004 0.000 0.718 250 K HN 0.524 nan 8.250 nan 0.000 0.442 251 S N 1.537 117.215 115.700 -0.037 0.000 2.430 251 S HA 0.127 4.600 4.470 0.006 0.000 0.282 251 S C -2.031 172.527 174.600 -0.069 0.000 1.186 251 S CA -1.694 56.474 58.200 -0.054 0.000 1.060 251 S CB 0.804 63.959 63.200 -0.076 0.000 0.966 251 S HN -0.102 nan 8.310 nan 0.000 0.501 252 P HA -0.141 nan 4.420 nan 0.000 0.217 252 P C 0.714 177.926 177.300 -0.148 0.000 1.151 252 P CA 1.306 64.396 63.100 -0.016 0.000 0.849 252 P CB 0.098 31.829 31.700 0.052 0.000 0.787 253 E N -1.105 118.899 120.200 -0.327 0.000 2.482 253 E HA -0.007 4.346 4.350 0.006 0.000 0.196 253 E C 1.572 177.808 176.600 -0.607 0.000 1.047 253 E CA 0.278 56.180 56.400 -0.829 0.000 0.869 253 E CB -0.357 29.000 29.700 -0.573 0.000 0.836 253 E HN 0.329 nan 8.360 nan 0.000 0.520 254 L N 0.598 121.634 121.223 -0.311 0.000 2.446 254 L HA 0.033 4.376 4.340 0.006 0.000 0.219 254 L C 0.656 177.438 176.870 -0.146 0.000 1.116 254 L CA 0.044 54.761 54.840 -0.206 0.000 0.844 254 L CB -0.040 41.930 42.059 -0.148 0.000 0.970 254 L HN -0.004 nan 8.230 nan 0.000 0.457 255 N N 2.036 120.670 118.700 -0.109 0.000 3.103 255 N HA 0.082 4.825 4.740 0.006 0.000 0.305 255 N C -0.178 175.358 175.510 0.044 0.000 1.232 255 N CA 0.140 53.169 53.050 -0.036 0.000 1.190 255 N CB 0.191 38.672 38.487 -0.010 0.000 1.461 255 N HN 0.068 nan 8.380 nan 0.000 0.538 256 V N -1.826 118.091 119.914 0.004 0.000 2.837 256 V HA 0.453 4.576 4.120 0.006 0.000 0.310 256 V C 0.333 176.430 176.094 0.004 0.000 1.059 256 V CA -1.041 61.296 62.300 0.061 0.000 1.004 256 V CB 1.706 33.539 31.823 0.017 0.000 1.045 256 V HN 0.047 nan 8.190 nan 0.000 0.465 257 D N 2.273 122.683 120.400 0.016 0.000 2.302 257 D HA 0.423 5.066 4.640 0.006 0.000 0.248 257 D C -0.525 175.732 176.300 -0.072 0.000 1.094 257 D CA 0.007 53.989 54.000 -0.030 0.000 0.897 257 D CB 1.549 42.342 40.800 -0.013 0.000 1.200 257 D HN 0.374 nan 8.370 nan 0.000 0.429 258 L N 2.332 123.456 121.223 -0.165 0.000 2.288 258 L HA 0.338 4.681 4.340 0.006 0.000 0.283 258 L C 0.593 177.416 176.870 -0.078 0.000 1.072 258 L CA -0.784 53.809 54.840 -0.411 0.000 0.862 258 L CB 0.073 41.679 42.059 -0.754 0.000 1.245 258 L HN 0.348 nan 8.230 nan 0.000 0.432 259 A N 2.878 125.782 122.820 0.139 0.000 2.466 259 A HA 0.597 4.920 4.320 0.006 0.000 0.238 259 A C 0.791 178.503 177.584 0.213 0.000 1.074 259 A CA 0.030 52.155 52.037 0.146 0.000 0.774 259 A CB 0.136 19.219 19.000 0.137 0.000 1.015 259 A HN 0.835 nan 8.150 nan 0.000 0.498 260 A N 0.515 123.397 122.820 0.103 0.000 2.584 260 A HA 0.457 4.780 4.320 0.006 0.000 0.239 260 A C 0.634 178.294 177.584 0.126 0.000 1.043 260 A CA 0.918 53.007 52.037 0.087 0.000 0.756 260 A CB -0.671 18.346 19.000 0.029 0.000 0.963 260 A HN 2.460 nan 8.150 nan 0.000 0.511 261 A N 2.769 125.675 122.820 0.144 0.000 2.594 261 A HA 0.655 4.979 4.320 0.006 0.000 0.291 261 A C -0.964 176.673 177.584 0.089 0.000 1.105 261 A CA -0.820 51.277 52.037 0.101 0.000 0.694 261 A CB 0.977 20.020 19.000 0.072 0.000 1.291 261 A HN 0.750 nan 8.150 nan 0.000 0.410 262 D N 0.989 121.424 120.400 0.057 0.000 2.255 262 D HA 0.382 5.025 4.640 0.006 0.000 0.249 262 D C -0.137 176.219 176.300 0.093 0.000 1.078 262 D CA 0.284 54.329 54.000 0.074 0.000 0.896 262 D CB 1.213 42.046 40.800 0.054 0.000 1.194 262 D HN 0.434 nan 8.370 nan 0.000 0.429 263 I N 2.197 122.860 120.570 0.155 0.000 2.452 263 I HA 0.066 4.240 4.170 0.006 0.000 0.287 263 I C 0.791 177.063 176.117 0.258 0.000 1.079 263 I CA 0.361 61.794 61.300 0.222 0.000 1.387 263 I CB 0.255 38.440 38.000 0.307 0.000 1.404 263 I HN -0.020 nan 8.210 nan 0.000 0.522 264 K N 7.759 128.203 120.400 0.073 0.000 2.385 264 K HA 0.536 4.859 4.320 0.006 0.000 0.248 264 K C -2.614 173.718 176.600 -0.445 0.000 0.955 264 K CA -1.758 54.380 56.287 -0.248 0.000 0.816 264 K CB 2.291 34.683 32.500 -0.179 0.000 1.250 264 K HN 0.258 nan 8.250 nan 0.000 0.434 265 P HA 0.024 nan 4.420 nan 0.000 0.279 265 P C -0.787 176.347 177.300 -0.276 0.000 1.239 265 P CA -0.145 62.614 63.100 -0.568 0.000 0.789 265 P CB 0.723 32.004 31.700 -0.698 0.000 0.933 266 D N 1.331 121.635 120.400 -0.160 0.000 2.393 266 D HA 0.066 4.709 4.640 0.006 0.000 0.246 266 D C 1.854 178.042 176.300 -0.188 0.000 1.275 266 D CA 0.044 53.949 54.000 -0.158 0.000 0.979 266 D CB 0.525 41.213 40.800 -0.187 0.000 1.101 266 D HN 0.432 nan 8.370 nan 0.000 0.505 267 G N 0.209 108.903 108.800 -0.176 0.000 2.470 267 G HA2 -0.214 3.750 3.960 0.006 0.000 0.220 267 G HA3 -0.214 3.750 3.960 0.006 0.000 0.220 267 G C 1.090 175.867 174.900 -0.205 0.000 1.121 267 G CA 0.616 45.618 45.100 -0.162 0.000 0.766 267 G HN 0.429 nan 8.290 nan 0.000 0.553 268 K N -0.193 120.003 120.400 -0.340 0.000 2.410 268 K HA 0.235 4.558 4.320 0.006 0.000 0.200 268 K C 0.709 177.066 176.600 -0.406 0.000 1.023 268 K CA -0.455 55.557 56.287 -0.458 0.000 1.149 268 K CB 0.372 32.377 32.500 -0.826 0.000 0.859 268 K HN 0.091 nan 8.250 nan 0.000 0.514 269 R N 0.429 120.780 120.500 -0.248 0.000 3.953 269 R HA -0.178 4.165 4.340 0.006 0.000 0.340 269 R C -0.834 175.497 176.300 0.052 0.000 1.195 269 R CA 0.638 56.689 56.100 -0.081 0.000 0.929 269 R CB -2.676 27.625 30.300 0.002 0.000 1.402 269 R HN 0.570 nan 8.270 nan 0.000 0.540 270 H N 0.035 119.091 119.070 -0.024 0.000 2.815 270 H HA 0.318 4.877 4.556 0.005 0.000 0.350 270 H C 0.809 176.157 175.328 0.033 0.000 1.080 270 H CA -0.060 55.979 56.048 -0.015 0.000 1.433 270 H CB 0.672 30.366 29.762 -0.114 0.000 1.432 270 H HN 0.317 nan 8.280 nan 0.000 0.592 271 A N 3.491 126.439 122.820 0.212 0.000 2.396 271 A HA 0.386 4.709 4.320 0.006 0.000 0.279 271 A C 0.181 177.821 177.584 0.093 0.000 1.165 271 A CA -0.422 51.752 52.037 0.227 0.000 0.824 271 A CB -0.413 18.736 19.000 0.248 0.000 1.100 271 A HN 0.522 nan 8.150 nan 0.000 0.516 272 V N 0.936 120.895 119.914 0.074 0.000 3.001 272 V HA 0.856 4.980 4.120 0.006 0.000 0.314 272 V C -0.591 175.511 176.094 0.013 0.000 1.099 272 V CA -0.986 61.324 62.300 0.017 0.000 0.989 272 V CB 1.800 33.620 31.823 -0.007 0.000 1.040 272 V HN 0.648 nan 8.190 nan 0.000 0.434 273 I N 2.056 122.612 120.570 -0.024 0.000 2.499 273 I HA 0.607 4.780 4.170 0.006 0.000 0.288 273 I C -0.429 175.572 176.117 -0.193 0.000 1.048 273 I CA -0.237 61.034 61.300 -0.048 0.000 1.062 273 I CB 2.354 40.377 38.000 0.038 0.000 1.238 273 I HN 0.747 nan 8.210 nan 0.000 0.426 274 S N 3.551 119.112 115.700 -0.232 0.000 2.502 274 S HA 0.908 5.382 4.470 0.006 0.000 0.304 274 S C -0.100 174.256 174.600 -0.406 0.000 1.097 274 S CA -0.744 57.249 58.200 -0.345 0.000 1.045 274 S CB 2.098 65.184 63.200 -0.190 0.000 1.019 274 S HN 0.904 nan 8.310 nan 0.000 0.481 275 G N 0.914 109.310 108.800 -0.672 0.000 2.645 275 G HA2 0.605 4.568 3.960 0.006 0.000 0.292 275 G HA3 0.605 4.568 3.960 0.006 0.000 0.292 275 G C -1.176 173.657 174.900 -0.111 0.000 1.415 275 G CA -0.656 44.217 45.100 -0.378 0.000 0.785 275 G HN 0.583 nan 8.290 nan 0.000 0.483 276 S N -1.402 114.373 115.700 0.125 0.000 2.610 276 S HA 0.610 5.083 4.470 0.006 0.000 0.273 276 S C -0.038 174.740 174.600 0.297 0.000 1.274 276 S CA -0.425 57.876 58.200 0.167 0.000 1.023 276 S CB 1.703 64.966 63.200 0.104 0.000 0.962 276 S HN 0.526 nan 8.310 nan 0.000 0.523 277 V N 2.902 122.935 119.914 0.199 0.000 2.547 277 V HA 0.513 4.636 4.120 0.006 0.000 0.299 277 V C -0.633 175.518 176.094 0.095 0.000 1.040 277 V CA -0.610 61.773 62.300 0.139 0.000 0.913 277 V CB 1.406 33.292 31.823 0.105 0.000 0.992 277 V HN 0.649 nan 8.190 nan 0.000 0.449 278 L N 4.761 126.032 121.223 0.080 0.000 2.362 278 L HA 0.547 4.890 4.340 0.006 0.000 0.275 278 L C -1.476 175.479 176.870 0.141 0.000 0.998 278 L CA -0.755 54.137 54.840 0.086 0.000 0.820 278 L CB 1.813 43.902 42.059 0.050 0.000 1.270 278 L HN 0.587 nan 8.230 nan 0.000 0.415 279 Y N 3.907 124.200 120.300 -0.013 0.000 2.326 279 Y HA 0.331 4.885 4.550 0.006 0.000 0.331 279 Y C 0.370 176.261 175.900 -0.015 0.000 0.962 279 Y CA -1.097 56.991 58.100 -0.019 0.000 1.167 279 Y CB 0.998 39.446 38.460 -0.020 0.000 1.148 279 Y HN 0.677 nan 8.280 nan 0.000 0.463 280 N N 5.859 124.308 118.700 -0.419 0.000 2.727 280 N HA -0.229 4.514 4.740 0.006 0.000 0.249 280 N C -0.298 175.129 175.510 -0.138 0.000 1.048 280 N CA 1.398 54.255 53.050 -0.322 0.000 0.714 280 N CB -0.458 37.769 38.487 -0.433 0.000 0.959 280 N HN 0.851 nan 8.380 nan 0.000 0.544 281 Q N -5.123 114.631 119.800 -0.077 0.000 2.305 281 Q HA -0.230 4.113 4.340 0.006 0.000 0.203 281 Q C 0.142 176.138 176.000 -0.007 0.000 0.663 281 Q CA 1.867 57.651 55.803 -0.032 0.000 1.389 281 Q CB -2.020 26.696 28.738 -0.037 0.000 1.566 281 Q HN 0.751 nan 8.270 nan 0.000 0.755 282 A N 0.844 123.667 122.820 0.005 0.000 2.304 282 A HA 0.480 4.803 4.320 0.006 0.000 0.323 282 A C 0.295 177.912 177.584 0.056 0.000 1.195 282 A CA -0.448 51.606 52.037 0.028 0.000 0.826 282 A CB 0.958 19.975 19.000 0.028 0.000 1.184 282 A HN 0.117 nan 8.150 nan 0.000 0.496 283 E N 1.618 121.846 120.200 0.046 0.000 2.417 283 E HA 0.042 4.395 4.350 0.006 0.000 0.261 283 E C -0.545 176.089 176.600 0.056 0.000 1.000 283 E CA 0.311 56.742 56.400 0.053 0.000 0.919 283 E CB 0.402 30.127 29.700 0.041 0.000 0.955 283 E HN 0.431 nan 8.360 nan 0.000 0.455 284 K N 2.760 123.197 120.400 0.061 0.000 2.826 284 K HA 0.286 4.609 4.320 0.006 0.000 0.206 284 K C 0.084 176.695 176.600 0.018 0.000 1.116 284 K CA 0.235 56.549 56.287 0.045 0.000 1.045 284 K CB 0.895 33.435 32.500 0.066 0.000 0.758 284 K HN 0.778 nan 8.250 nan 0.000 0.465 285 G N 0.326 109.142 108.800 0.028 0.000 2.250 285 G HA2 -0.021 3.943 3.960 0.006 0.000 0.252 285 G HA3 -0.021 3.943 3.960 0.006 0.000 0.252 285 G C -1.252 173.681 174.900 0.055 0.000 1.325 285 G CA -0.148 44.963 45.100 0.019 0.000 1.091 285 G HN 0.268 nan 8.290 nan 0.000 0.476 286 S N -1.393 114.346 115.700 0.065 0.000 2.671 286 S HA 0.918 5.391 4.470 0.006 0.000 0.277 286 S C -0.976 173.731 174.600 0.177 0.000 1.165 286 S CA 0.013 58.274 58.200 0.101 0.000 0.822 286 S CB 2.192 65.400 63.200 0.013 0.000 1.150 286 S HN 2.418 nan 8.310 nan 0.000 0.479 287 Y N -1.219 119.078 120.300 -0.006 0.000 2.609 287 Y HA 0.842 5.395 4.550 0.005 0.000 0.336 287 Y C -1.198 174.692 175.900 -0.018 0.000 1.129 287 Y CA -0.606 57.483 58.100 -0.018 0.000 1.040 287 Y CB 1.249 39.696 38.460 -0.021 0.000 1.310 287 Y HN 1.198 nan 8.280 nan 0.000 0.460 288 S N 2.663 118.324 115.700 -0.065 0.000 2.546 288 S HA 0.821 5.294 4.470 0.006 0.000 0.272 288 S C -1.821 172.777 174.600 -0.005 0.000 1.140 288 S CA -0.780 57.329 58.200 -0.151 0.000 0.920 288 S CB 1.447 64.588 63.200 -0.098 0.000 1.083 288 S HN 0.878 nan 8.310 nan 0.000 0.476 289 L N 1.902 123.103 121.223 -0.036 0.000 2.370 289 L HA 0.867 5.210 4.340 0.006 0.000 0.266 289 L C 0.541 177.408 176.870 -0.005 0.000 1.002 289 L CA -0.866 53.962 54.840 -0.021 0.000 0.818 289 L CB 2.382 44.345 42.059 -0.159 0.000 1.325 289 L HN 0.962 nan 8.230 nan 0.000 0.418 290 G N 1.802 110.644 108.800 0.069 0.000 2.417 290 G HA2 0.647 4.610 3.960 0.006 0.000 0.334 290 G HA3 0.647 4.610 3.960 0.006 0.000 0.334 290 G C -0.729 174.040 174.900 -0.217 0.000 1.150 290 G CA -0.508 44.530 45.100 -0.103 0.000 0.923 290 G HN 0.229 nan 8.290 nan 0.000 0.485 291 I N 0.530 120.904 120.570 -0.326 0.000 2.385 291 I HA 0.489 4.662 4.170 0.006 0.000 0.294 291 I C -0.704 175.129 176.117 -0.472 0.000 0.988 291 I CA -1.080 60.096 61.300 -0.208 0.000 1.265 291 I CB 0.793 38.788 38.000 -0.009 0.000 1.388 291 I HN 0.200 nan 8.210 nan 0.000 0.480 292 F N 2.111 122.061 119.950 0.001 0.000 2.563 292 F HA 0.749 5.280 4.527 0.006 0.000 0.316 292 F C 0.608 176.382 175.800 -0.043 0.000 1.076 292 F CA -0.461 57.524 58.000 -0.024 0.000 0.921 292 F CB 2.193 41.177 39.000 -0.026 0.000 1.209 292 F HN 0.720 nan 8.300 nan 0.000 0.462 293 G N 0.860 109.709 108.800 0.081 0.000 2.712 293 G HA2 0.162 4.125 3.960 0.006 0.000 0.686 293 G HA3 0.162 4.125 3.960 0.006 0.000 0.686 293 G C 0.643 175.471 174.900 -0.120 0.000 1.181 293 G CA -0.532 44.443 45.100 -0.209 0.000 0.762 293 G HN 1.226 nan 8.290 nan 0.000 0.641 294 G N -0.087 108.647 108.800 -0.110 0.000 2.448 294 G HA2 -0.025 3.938 3.960 0.006 0.000 0.219 294 G HA3 -0.025 3.938 3.960 0.006 0.000 0.219 294 G C 1.146 175.998 174.900 -0.079 0.000 1.127 294 G CA 1.361 46.426 45.100 -0.058 0.000 0.766 294 G HN 0.758 nan 8.290 nan 0.000 0.552 295 K N 0.023 120.360 120.400 -0.104 0.000 2.593 295 K HA 0.511 4.834 4.320 0.006 0.000 0.208 295 K C 0.798 177.363 176.600 -0.058 0.000 1.051 295 K CA 0.186 56.416 56.287 -0.095 0.000 1.111 295 K CB 0.773 33.228 32.500 -0.074 0.000 0.849 295 K HN 0.236 nan 8.250 nan 0.000 0.479 296 A N 1.303 124.114 122.820 -0.015 0.000 2.745 296 A HA -0.278 4.045 4.320 0.006 0.000 0.296 296 A C 1.055 178.822 177.584 0.304 0.000 1.500 296 A CA 0.951 53.080 52.037 0.154 0.000 0.766 296 A CB -1.805 17.330 19.000 0.225 0.000 1.030 296 A HN 0.509 nan 8.150 nan 0.000 0.489 297 Q N -0.336 119.552 119.800 0.147 0.000 2.172 297 Q HA 0.112 4.456 4.340 0.006 0.000 0.200 297 Q C 0.883 177.162 176.000 0.464 0.000 0.964 297 Q CA 1.821 57.740 55.803 0.193 0.000 0.855 297 Q CB 0.207 28.946 28.738 0.002 0.000 0.918 297 Q HN 0.915 nan 8.270 nan 0.000 0.444 298 E N -1.314 119.153 120.200 0.446 0.000 2.392 298 E HA 0.605 4.959 4.350 0.006 0.000 0.269 298 E C -1.511 175.205 176.600 0.193 0.000 0.924 298 E CA -0.779 55.872 56.400 0.418 0.000 0.784 298 E CB 2.785 32.694 29.700 0.348 0.000 1.292 298 E HN -0.230 nan 8.360 nan 0.000 0.447 299 V N 0.597 120.531 119.914 0.033 0.000 2.789 299 V HA 0.865 4.988 4.120 0.006 0.000 0.311 299 V C -1.218 174.910 176.094 0.058 0.000 1.073 299 V CA -0.427 61.822 62.300 -0.084 0.000 0.921 299 V CB 1.804 33.291 31.823 -0.560 0.000 1.009 299 V HN 0.801 nan 8.190 nan 0.000 0.426 300 A N 2.451 125.368 122.820 0.162 0.000 2.589 300 A HA 1.022 5.345 4.320 0.006 0.000 0.296 300 A C -0.178 177.480 177.584 0.124 0.000 1.062 300 A CA 0.196 52.275 52.037 0.069 0.000 0.686 300 A CB 1.928 20.848 19.000 -0.134 0.000 1.282 300 A HN 1.849 nan 8.150 nan 0.000 0.404 301 G N -0.285 108.539 108.800 0.039 0.000 2.512 301 G HA2 0.745 4.708 3.960 0.006 0.000 0.181 301 G HA3 0.745 4.708 3.960 0.006 0.000 0.181 301 G C -0.390 174.507 174.900 -0.004 0.000 1.173 301 G CA 0.942 46.070 45.100 0.048 0.000 0.988 301 G HN 2.421 nan 8.290 nan 0.000 0.485 302 S N -1.383 114.325 115.700 0.014 0.000 2.615 302 S HA 0.922 5.396 4.470 0.006 0.000 0.269 302 S C -0.675 173.959 174.600 0.057 0.000 1.161 302 S CA 0.329 58.525 58.200 -0.006 0.000 0.817 302 S CB 1.363 64.564 63.200 -0.000 0.000 1.131 302 S HN 2.459 nan 8.310 nan 0.000 0.467 303 A N 0.264 123.106 122.820 0.036 0.000 2.413 303 A HA 0.835 5.158 4.320 0.006 0.000 0.307 303 A C -0.988 176.605 177.584 0.015 0.000 1.087 303 A CA -0.744 51.333 52.037 0.066 0.000 0.750 303 A CB 1.353 20.370 19.000 0.028 0.000 1.296 303 A HN 0.794 nan 8.150 nan 0.000 0.423 304 E N 0.676 120.872 120.200 -0.007 0.000 2.165 304 E HA 0.500 4.854 4.350 0.006 0.000 0.266 304 E C -1.398 175.143 176.600 -0.097 0.000 0.889 304 E CA -0.607 55.719 56.400 -0.123 0.000 0.756 304 E CB 2.177 31.805 29.700 -0.119 0.000 1.131 304 E HN 0.342 nan 8.360 nan 0.000 0.411 305 V N 4.081 123.912 119.914 -0.138 0.000 2.384 305 V HA 0.194 4.317 4.120 0.006 0.000 0.287 305 V C -0.192 175.831 176.094 -0.118 0.000 1.020 305 V CA -0.956 61.277 62.300 -0.111 0.000 0.850 305 V CB 1.275 33.020 31.823 -0.130 0.000 0.987 305 V HN 0.571 nan 8.190 nan 0.000 0.436 306 K N 3.460 123.810 120.400 -0.084 0.000 2.379 306 K HA 0.486 4.810 4.320 0.006 0.000 0.284 306 K C 0.353 176.910 176.600 -0.072 0.000 1.044 306 K CA -0.087 56.159 56.287 -0.068 0.000 0.974 306 K CB 0.709 33.186 32.500 -0.038 0.000 0.962 306 K HN 0.892 nan 8.250 nan 0.000 0.474 307 T N -2.501 112.014 114.554 -0.065 0.000 2.887 307 T HA 0.193 4.546 4.350 0.006 0.000 0.292 307 T C 1.108 175.788 174.700 -0.034 0.000 1.087 307 T CA -0.813 61.251 62.100 -0.060 0.000 1.009 307 T CB 1.108 69.934 68.868 -0.070 0.000 1.203 307 T HN 0.249 nan 8.240 nan 0.000 0.518 308 V N -0.451 119.448 119.914 -0.025 0.000 2.982 308 V HA -0.008 4.116 4.120 0.006 0.000 0.265 308 V C 1.259 177.348 176.094 -0.008 0.000 1.122 308 V CA 1.378 63.671 62.300 -0.012 0.000 1.143 308 V CB -1.149 30.670 31.823 -0.007 0.000 0.726 308 V HN 0.822 nan 8.190 nan 0.000 0.507 309 N N 0.867 119.560 118.700 -0.011 0.000 2.203 309 N HA 0.419 5.162 4.740 0.006 0.000 0.207 309 N C 0.823 176.335 175.510 0.002 0.000 1.130 309 N CA 1.008 54.057 53.050 -0.001 0.000 0.861 309 N CB 1.421 39.909 38.487 0.001 0.000 1.005 309 N HN 0.775 nan 8.380 nan 0.000 0.507 310 G N 0.833 109.628 108.800 -0.009 0.000 2.384 310 G HA2 -0.120 3.844 3.960 0.006 0.000 0.668 310 G HA3 -0.120 3.844 3.960 0.006 0.000 0.668 310 G C -0.892 173.985 174.900 -0.037 0.000 1.280 310 G CA -0.973 44.121 45.100 -0.009 0.000 0.992 310 G HN 0.069 nan 8.290 nan 0.000 0.512 311 I N 1.242 121.778 120.570 -0.057 0.000 2.556 311 I HA 0.268 4.441 4.170 0.006 0.000 0.284 311 I C 0.776 176.786 176.117 -0.178 0.000 1.114 311 I CA -0.236 60.972 61.300 -0.153 0.000 1.418 311 I CB 0.594 38.457 38.000 -0.227 0.000 1.394 311 I HN 0.250 nan 8.210 nan 0.000 0.552 312 R N 5.693 126.076 120.500 -0.194 0.000 2.407 312 R HA 0.438 4.781 4.340 0.006 0.000 0.303 312 R C -0.520 175.654 176.300 -0.210 0.000 0.981 312 R CA -0.721 55.305 56.100 -0.123 0.000 0.905 312 R CB 1.150 31.404 30.300 -0.077 0.000 1.099 312 R HN 0.524 nan 8.270 nan 0.000 0.459 313 H N 2.824 121.950 119.070 0.093 0.000 2.458 313 H HA 0.415 4.974 4.556 0.005 0.000 0.330 313 H C -0.194 175.180 175.328 0.076 0.000 1.111 313 H CA -0.610 55.496 56.048 0.097 0.000 1.245 313 H CB 1.823 31.668 29.762 0.137 0.000 1.456 313 H HN 0.259 nan 8.280 nan 0.000 0.488 314 I N 1.603 122.202 120.570 0.049 0.000 2.447 314 I HA 0.203 4.377 4.170 0.006 0.000 0.287 314 I C 0.795 176.736 176.117 -0.295 0.000 1.023 314 I CA -0.301 60.917 61.300 -0.138 0.000 1.083 314 I CB 1.929 39.843 38.000 -0.143 0.000 1.245 314 I HN 0.638 nan 8.210 nan 0.000 0.434 315 G N 6.786 115.128 108.800 -0.763 0.000 2.442 315 G HA2 0.567 4.531 3.960 0.006 0.000 0.249 315 G HA3 0.567 4.531 3.960 0.006 0.000 0.249 315 G C -0.631 173.935 174.900 -0.556 0.000 1.263 315 G CA -0.275 44.208 45.100 -1.028 0.000 0.846 315 G HN 0.489 nan 8.290 nan 0.000 0.555 316 L N 1.301 122.388 121.223 -0.228 0.000 2.385 316 L HA 0.733 5.076 4.340 0.006 0.000 0.273 316 L C -0.012 176.804 176.870 -0.089 0.000 0.990 316 L CA -0.839 53.921 54.840 -0.133 0.000 0.821 316 L CB 2.255 44.246 42.059 -0.113 0.000 1.279 316 L HN 0.690 nan 8.230 nan 0.000 0.412 317 A N 2.835 125.580 122.820 -0.124 0.000 2.491 317 A HA 0.928 5.252 4.320 0.006 0.000 0.293 317 A C -1.273 176.321 177.584 0.016 0.000 1.047 317 A CA -0.164 51.835 52.037 -0.065 0.000 0.735 317 A CB 1.825 20.778 19.000 -0.079 0.000 1.281 317 A HN 0.821 nan 8.150 nan 0.000 0.398 318 A N 2.126 125.009 122.820 0.104 0.000 2.587 318 A HA 0.936 5.259 4.320 0.006 0.000 0.293 318 A C -0.828 176.948 177.584 0.320 0.000 1.087 318 A CA -0.435 51.726 52.037 0.207 0.000 0.692 318 A CB 1.504 20.643 19.000 0.233 0.000 1.291 318 A HN 1.413 nan 8.150 nan 0.000 0.407 319 K N 0.863 121.474 120.400 0.353 0.000 2.477 319 K HA 0.614 4.937 4.320 0.006 0.000 0.255 319 K C -0.636 176.102 176.600 0.231 0.000 0.952 319 K CA -0.834 55.673 56.287 0.366 0.000 0.826 319 K CB 1.505 34.153 32.500 0.247 0.000 1.331 319 K HN 0.710 nan 8.250 nan 0.000 0.437 320 Q N 0.000 119.860 119.800 0.100 0.000 2.315 320 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 320 Q CA 0.000 55.751 55.803 -0.086 0.000 1.022 320 Q CB 0.000 28.650 28.738 -0.147 0.000 1.108 320 Q HN 0.000 nan 8.270 nan 0.000 0.481