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 2zqq_1_F DATA FIRST_RESID 74 DATA SEQUENCE EDELRVRHLE EENRGIVVLG INRAYGKNSL SKNLIKMLSK AVDALKSDKK DATA SEQUENCE VRTIIIRSEV PGIFCAGAXX XXXXXXXXSE VGPFVSKIRA VINDIANLPV DATA SEQUENCE PTIAAIDGLA LGGGLELALA CDIRVAASSA KMGLVETKLA IIPGGGGTQR DATA SEQUENCE LPRAIGMSLA KELIFSARVL DGKEAKAVGL ISHVLEQNQE GDAAYRKALD DATA SEQUENCE LAREFLPQGP VAMRVAKLAI NQGMEVDLVT GLAIEEACYA QTIPTKDRLE DATA SEQUENCE GLLAFKEKRP PRYKGE 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.630 176.600 0.049 0.000 1.382 74 E CA 0.000 56.421 56.400 0.036 0.000 0.976 74 E CB 0.000 29.731 29.700 0.051 0.000 0.812 75 D N 2.637 123.065 120.400 0.047 0.000 2.767 75 D HA -0.018 4.623 4.640 0.002 0.000 0.231 75 D C -0.083 176.246 176.300 0.049 0.000 1.105 75 D CA 0.009 54.033 54.000 0.041 0.000 1.024 75 D CB 0.236 41.054 40.800 0.031 0.000 1.123 75 D HN 0.550 nan 8.370 nan 0.000 0.470 76 E N -0.314 119.922 120.200 0.061 0.000 2.268 76 E HA -0.058 4.293 4.350 0.002 0.000 0.195 76 E C 0.311 176.910 176.600 -0.002 0.000 0.995 76 E CA 0.370 56.800 56.400 0.050 0.000 0.836 76 E CB 0.271 30.016 29.700 0.074 0.000 0.763 76 E HN 0.251 nan 8.360 nan 0.000 0.491 77 L N 1.091 122.316 121.223 0.004 0.000 2.415 77 L HA 0.283 4.625 4.340 0.002 0.000 0.268 77 L C -1.060 175.811 176.870 0.002 0.000 0.984 77 L CA -0.380 54.454 54.840 -0.010 0.000 0.853 77 L CB 1.216 43.271 42.059 -0.007 0.000 1.215 77 L HN -0.265 nan 8.230 nan 0.000 0.419 78 R N 3.680 124.176 120.500 -0.006 0.000 2.308 78 R HA 0.581 4.922 4.340 0.002 0.000 0.305 78 R C -0.886 175.423 176.300 0.014 0.000 1.053 78 R CA -0.625 55.480 56.100 0.007 0.000 0.957 78 R CB 1.544 31.841 30.300 -0.004 0.000 1.022 78 R HN 0.446 nan 8.270 nan 0.000 0.461 79 V N 5.054 124.995 119.914 0.045 0.000 2.220 79 V HA 0.236 4.357 4.120 0.002 0.000 0.265 79 V C 0.244 176.401 176.094 0.106 0.000 1.078 79 V CA -0.602 61.732 62.300 0.058 0.000 0.872 79 V CB 0.429 32.318 31.823 0.109 0.000 1.121 79 V HN 0.635 nan 8.190 nan 0.000 0.460 80 R N 2.699 123.225 120.500 0.044 0.000 2.316 80 R HA 0.300 4.641 4.340 0.002 0.000 0.314 80 R C -0.090 176.226 176.300 0.027 0.000 1.069 80 R CA -0.172 55.970 56.100 0.070 0.000 0.959 80 R CB 0.428 30.754 30.300 0.043 0.000 0.987 80 R HN 0.626 nan 8.270 nan 0.000 0.446 81 H N 5.179 124.269 119.070 0.033 0.000 2.638 81 H HA 0.115 4.672 4.556 0.002 0.000 0.242 81 H C 0.412 175.761 175.328 0.035 0.000 1.610 81 H CA -0.389 55.680 56.048 0.034 0.000 1.275 81 H CB 0.280 30.058 29.762 0.027 0.000 1.583 81 H HN 0.308 nan 8.280 nan 0.000 0.556 82 L N 1.993 123.270 121.223 0.090 0.000 2.498 82 L HA -0.105 4.236 4.340 0.002 0.000 0.293 82 L C 0.958 177.872 176.870 0.074 0.000 1.271 82 L CA 0.912 55.797 54.840 0.075 0.000 0.831 82 L CB 0.169 42.261 42.059 0.056 0.000 1.091 82 L HN 0.632 nan 8.230 nan 0.000 0.535 83 E N -0.952 119.282 120.200 0.056 0.000 2.442 83 E HA 0.492 4.843 4.350 0.002 0.000 0.271 83 E C -0.514 176.105 176.600 0.033 0.000 1.002 83 E CA -0.869 55.559 56.400 0.047 0.000 0.864 83 E CB 1.825 31.553 29.700 0.046 0.000 1.573 83 E HN 0.639 nan 8.360 nan 0.000 0.456 84 E N 0.030 120.246 120.200 0.027 0.000 3.242 84 E HA -0.418 3.933 4.350 0.002 0.000 0.415 84 E C 1.225 177.834 176.600 0.014 0.000 1.511 84 E CA 1.955 58.366 56.400 0.019 0.000 1.206 84 E CB -1.056 28.654 29.700 0.017 0.000 1.484 84 E HN 0.755 nan 8.360 nan 0.000 0.468 85 E N 0.572 120.778 120.200 0.010 0.000 2.152 85 E HA -0.071 4.280 4.350 0.002 0.000 0.192 85 E C 0.642 177.242 176.600 -0.000 0.000 0.983 85 E CA 0.987 57.388 56.400 0.002 0.000 0.818 85 E CB 0.127 29.825 29.700 -0.003 0.000 0.758 85 E HN 0.210 nan 8.360 nan 0.000 0.467 86 N N 1.329 120.033 118.700 0.006 0.000 2.389 86 N HA 0.041 4.782 4.740 0.002 0.000 0.260 86 N C -0.822 174.701 175.510 0.021 0.000 1.191 86 N CA -0.066 52.986 53.050 0.004 0.000 0.885 86 N CB 0.478 38.964 38.487 -0.001 0.000 1.162 86 N HN 0.164 nan 8.380 nan 0.000 0.512 87 R N -0.153 120.363 120.500 0.028 0.000 2.404 87 R HA 0.405 4.747 4.340 0.002 0.000 0.315 87 R C 0.741 177.068 176.300 0.045 0.000 1.032 87 R CA 0.598 56.722 56.100 0.041 0.000 0.992 87 R CB 0.078 30.401 30.300 0.039 0.000 0.959 87 R HN 0.071 nan 8.270 nan 0.000 0.428 88 G N 3.191 112.022 108.800 0.052 0.000 2.380 88 G HA2 -0.177 3.784 3.960 0.002 0.000 0.197 88 G HA3 -0.177 3.784 3.960 0.002 0.000 0.197 88 G C 0.096 175.019 174.900 0.039 0.000 1.001 88 G CA -0.427 44.705 45.100 0.054 0.000 0.668 88 G HN 0.534 nan 8.290 nan 0.000 0.483 89 I N 1.886 122.471 120.570 0.025 0.000 2.365 89 I HA 0.534 4.705 4.170 0.002 0.000 0.291 89 I C -0.011 176.088 176.117 -0.030 0.000 1.004 89 I CA -0.890 60.414 61.300 0.006 0.000 1.311 89 I CB 1.759 39.758 38.000 -0.003 0.000 1.401 89 I HN -0.114 nan 8.210 nan 0.000 0.491 90 V N 7.125 126.999 119.914 -0.066 0.000 2.487 90 V HA 0.338 4.459 4.120 0.002 0.000 0.298 90 V C -0.114 175.932 176.094 -0.080 0.000 1.028 90 V CA -0.674 61.521 62.300 -0.176 0.000 0.860 90 V CB 2.081 33.711 31.823 -0.322 0.000 0.991 90 V HN 0.387 nan 8.190 nan 0.000 0.427 91 V N 6.196 126.081 119.914 -0.048 0.000 2.427 91 V HA 0.468 4.589 4.120 0.002 0.000 0.286 91 V C -0.486 175.607 176.094 -0.001 0.000 1.034 91 V CA -0.597 61.722 62.300 0.032 0.000 0.893 91 V CB 1.606 33.498 31.823 0.114 0.000 0.982 91 V HN 0.572 nan 8.190 nan 0.000 0.452 92 L N 4.885 126.117 121.223 0.016 0.000 2.301 92 L HA 0.648 4.989 4.340 0.002 0.000 0.278 92 L C 0.699 177.564 176.870 -0.009 0.000 1.022 92 L CA 0.248 55.087 54.840 -0.001 0.000 0.854 92 L CB 1.186 43.245 42.059 0.001 0.000 1.226 92 L HN 0.750 nan 8.230 nan 0.000 0.429 93 G N 4.519 113.302 108.800 -0.029 0.000 2.335 93 G HA2 0.581 4.542 3.960 0.002 0.000 0.314 93 G HA3 0.581 4.542 3.960 0.002 0.000 0.314 93 G C -0.225 174.629 174.900 -0.078 0.000 1.129 93 G CA -0.424 44.641 45.100 -0.059 0.000 0.912 93 G HN 0.448 nan 8.290 nan 0.000 0.443 94 I N 2.116 122.614 120.570 -0.120 0.000 2.396 94 I HA 0.135 4.306 4.170 0.002 0.000 0.289 94 I C 0.340 176.375 176.117 -0.137 0.000 1.056 94 I CA -0.064 61.150 61.300 -0.143 0.000 1.365 94 I CB 1.109 38.976 38.000 -0.223 0.000 1.407 94 I HN 0.471 nan 8.210 nan 0.000 0.509 95 N N 7.009 125.638 118.700 -0.119 0.000 2.664 95 N HA 0.408 5.150 4.740 0.002 0.000 0.257 95 N C -0.745 174.655 175.510 -0.182 0.000 1.108 95 N CA -0.541 52.438 53.050 -0.117 0.000 0.822 95 N CB 0.503 38.956 38.487 -0.058 0.000 1.199 95 N HN 0.568 nan 8.380 nan 0.000 0.529 96 R N 2.112 122.410 120.500 -0.338 0.000 2.533 96 R HA 0.192 4.533 4.340 0.002 0.000 0.268 96 R C 0.535 176.400 176.300 -0.725 0.000 1.303 96 R CA -0.170 55.442 56.100 -0.813 0.000 1.429 96 R CB 0.606 30.460 30.300 -0.744 0.000 1.361 96 R HN 0.398 nan 8.270 nan 0.000 0.745 97 A N 0.682 123.272 122.820 -0.384 0.000 2.084 97 A HA -0.224 4.097 4.320 0.002 0.000 0.221 97 A C 1.507 179.007 177.584 -0.141 0.000 1.161 97 A CA 1.263 53.187 52.037 -0.190 0.000 0.653 97 A CB -0.588 18.370 19.000 -0.069 0.000 0.802 97 A HN 0.655 nan 8.150 nan 0.000 0.457 98 Y N -2.213 118.082 120.300 -0.009 0.000 2.632 98 Y HA 0.417 4.967 4.550 0.001 0.000 0.301 98 Y C 1.248 177.146 175.900 -0.004 0.000 1.172 98 Y CA -0.059 58.038 58.100 -0.006 0.000 1.328 98 Y CB -0.721 37.735 38.460 -0.006 0.000 1.016 98 Y HN 0.073 nan 8.280 nan 0.000 0.529 99 G N -0.460 108.237 108.800 -0.173 0.000 4.517 99 G HA2 0.114 4.075 3.960 0.002 0.000 0.258 99 G HA3 0.114 4.075 3.960 0.002 0.000 0.258 99 G C 0.127 174.964 174.900 -0.104 0.000 1.038 99 G CA -0.718 44.338 45.100 -0.074 0.000 0.810 99 G HN -0.027 nan 8.290 nan 0.000 0.383 100 K N 0.774 121.096 120.400 -0.129 0.000 3.071 100 K HA -0.214 4.107 4.320 0.002 0.000 0.265 100 K C 0.647 177.176 176.600 -0.118 0.000 1.060 100 K CA 0.867 57.097 56.287 -0.095 0.000 0.767 100 K CB -2.402 30.074 32.500 -0.040 0.000 1.241 100 K HN 0.816 nan 8.250 nan 0.000 0.486 101 N N -1.166 117.420 118.700 -0.189 0.000 2.708 101 N HA -0.243 4.498 4.740 0.002 0.000 0.251 101 N C -0.117 175.312 175.510 -0.134 0.000 1.123 101 N CA 0.844 53.779 53.050 -0.192 0.000 0.739 101 N CB -0.727 37.636 38.487 -0.207 0.000 1.113 101 N HN 0.698 nan 8.380 nan 0.000 0.561 102 S N 0.234 115.879 115.700 -0.091 0.000 2.566 102 S HA 0.135 4.606 4.470 0.002 0.000 0.280 102 S C 0.487 175.077 174.600 -0.017 0.000 1.343 102 S CA -0.326 57.853 58.200 -0.035 0.000 1.036 102 S CB 0.729 63.929 63.200 -0.000 0.000 0.866 102 S HN 0.282 nan 8.310 nan 0.000 0.526 103 L N 3.291 124.522 121.223 0.014 0.000 2.404 103 L HA 0.215 4.556 4.340 0.002 0.000 0.277 103 L C 0.910 177.865 176.870 0.142 0.000 1.184 103 L CA -0.462 54.402 54.840 0.040 0.000 1.013 103 L CB -0.666 41.395 42.059 0.004 0.000 1.318 103 L HN 0.868 nan 8.230 nan 0.000 0.435 104 S N 1.054 116.829 115.700 0.125 0.000 2.693 104 S HA 0.259 4.730 4.470 0.002 0.000 0.276 104 S C 1.046 175.760 174.600 0.190 0.000 1.192 104 S CA -0.872 57.421 58.200 0.155 0.000 0.994 104 S CB 2.000 65.260 63.200 0.099 0.000 1.012 104 S HN 0.563 nan 8.310 nan 0.000 0.550 105 K N 0.915 121.392 120.400 0.128 0.000 2.034 105 K HA -0.236 4.085 4.320 0.002 0.000 0.214 105 K C 1.493 178.157 176.600 0.105 0.000 1.051 105 K CA 2.001 58.356 56.287 0.113 0.000 0.931 105 K CB -0.519 31.972 32.500 -0.015 0.000 0.715 105 K HN 0.637 nan 8.250 nan 0.000 0.446 106 N N 1.092 119.836 118.700 0.073 0.000 2.142 106 N HA -0.163 4.578 4.740 0.002 0.000 0.186 106 N C 1.884 177.430 175.510 0.061 0.000 1.023 106 N CA 0.895 53.983 53.050 0.062 0.000 0.852 106 N CB -0.404 38.117 38.487 0.058 0.000 0.998 106 N HN 0.143 nan 8.380 nan 0.000 0.424 107 L N 1.949 123.209 121.223 0.062 0.000 1.990 107 L HA -0.094 4.247 4.340 0.002 0.000 0.213 107 L C 2.070 178.959 176.870 0.033 0.000 1.072 107 L CA 1.431 56.292 54.840 0.035 0.000 0.755 107 L CB -0.728 41.340 42.059 0.016 0.000 0.889 107 L HN 0.098 nan 8.230 nan 0.000 0.432 108 I N -0.782 119.823 120.570 0.058 0.000 2.286 108 I HA -0.323 3.848 4.170 0.002 0.000 0.248 108 I C 2.576 178.721 176.117 0.046 0.000 1.115 108 I CA 1.535 62.864 61.300 0.047 0.000 1.392 108 I CB -0.473 37.574 38.000 0.078 0.000 1.065 108 I HN 0.335 nan 8.210 nan 0.000 0.418 109 K N 0.976 121.413 120.400 0.061 0.000 2.025 109 K HA -0.147 4.174 4.320 0.002 0.000 0.207 109 K C 2.263 178.884 176.600 0.035 0.000 1.049 109 K CA 1.442 57.759 56.287 0.050 0.000 0.933 109 K CB -0.006 32.525 32.500 0.052 0.000 0.714 109 K HN 0.173 nan 8.250 nan 0.000 0.438 110 M N 0.388 120.008 119.600 0.033 0.000 2.077 110 M HA -0.169 4.312 4.480 0.002 0.000 0.261 110 M C 2.213 178.526 176.300 0.020 0.000 1.070 110 M CA 1.066 56.382 55.300 0.026 0.000 1.125 110 M CB -0.354 32.261 32.600 0.026 0.000 1.339 110 M HN 0.165 nan 8.290 nan 0.000 0.409 111 L N 0.071 121.302 121.223 0.013 0.000 2.021 111 L HA -0.233 4.108 4.340 0.002 0.000 0.215 111 L C 2.631 179.507 176.870 0.010 0.000 1.074 111 L CA 2.226 57.069 54.840 0.005 0.000 0.760 111 L CB -0.939 41.115 42.059 -0.008 0.000 0.889 111 L HN 0.305 nan 8.230 nan 0.000 0.433 112 S N -1.022 114.686 115.700 0.013 0.000 2.356 112 S HA -0.274 4.197 4.470 0.002 0.000 0.223 112 S C 2.221 176.832 174.600 0.018 0.000 1.032 112 S CA 1.692 59.900 58.200 0.014 0.000 1.005 112 S CB -0.374 62.836 63.200 0.017 0.000 0.867 112 S HN 0.562 nan 8.310 nan 0.000 0.449 113 K N 0.424 120.837 120.400 0.022 0.000 2.097 113 K HA 0.001 4.322 4.320 0.002 0.000 0.206 113 K C 2.094 178.710 176.600 0.027 0.000 1.049 113 K CA 1.185 57.487 56.287 0.024 0.000 0.933 113 K CB -0.485 32.030 32.500 0.025 0.000 0.717 113 K HN 0.417 nan 8.250 nan 0.000 0.442 114 A N 0.398 123.235 122.820 0.028 0.000 1.968 114 A HA -0.049 4.272 4.320 0.002 0.000 0.217 114 A C 2.122 179.725 177.584 0.032 0.000 1.169 114 A CA 1.170 53.228 52.037 0.035 0.000 0.638 114 A CB -0.284 18.734 19.000 0.031 0.000 0.812 114 A HN 0.168 nan 8.150 nan 0.000 0.446 115 V N 0.608 120.536 119.914 0.023 0.000 2.453 115 V HA -0.186 3.935 4.120 0.002 0.000 0.247 115 V C 1.978 178.085 176.094 0.022 0.000 1.048 115 V CA 2.014 64.326 62.300 0.020 0.000 1.049 115 V CB -0.652 31.179 31.823 0.014 0.000 0.672 115 V HN 0.527 nan 8.190 nan 0.000 0.457 116 D N 0.670 121.083 120.400 0.022 0.000 2.144 116 D HA -0.128 4.513 4.640 0.002 0.000 0.199 116 D C 2.223 178.538 176.300 0.026 0.000 0.984 116 D CA 1.572 55.584 54.000 0.021 0.000 0.834 116 D CB -0.069 40.743 40.800 0.019 0.000 0.955 116 D HN 0.464 nan 8.370 nan 0.000 0.465 117 A N 1.204 124.044 122.820 0.034 0.000 1.858 117 A HA -0.115 4.207 4.320 0.002 0.000 0.216 117 A C 2.438 180.052 177.584 0.051 0.000 1.190 117 A CA 0.884 52.947 52.037 0.044 0.000 0.617 117 A CB -0.850 18.184 19.000 0.057 0.000 0.827 117 A HN 0.146 nan 8.150 nan 0.000 0.443 118 L N -0.873 120.381 121.223 0.052 0.000 2.046 118 L HA -0.191 4.151 4.340 0.002 0.000 0.208 118 L C 2.563 179.453 176.870 0.034 0.000 1.077 118 L CA 1.740 56.609 54.840 0.048 0.000 0.747 118 L CB -0.443 41.635 42.059 0.032 0.000 0.896 118 L HN 0.352 nan 8.230 nan 0.000 0.432 119 K N 0.769 121.185 120.400 0.026 0.000 2.189 119 K HA -0.220 4.101 4.320 0.002 0.000 0.207 119 K C 1.840 178.451 176.600 0.018 0.000 1.046 119 K CA 2.071 58.369 56.287 0.019 0.000 0.928 119 K CB -0.219 32.290 32.500 0.016 0.000 0.720 119 K HN 0.433 nan 8.250 nan 0.000 0.458 120 S N -1.155 114.558 115.700 0.023 0.000 2.559 120 S HA 0.096 4.567 4.470 0.002 0.000 0.226 120 S C -0.011 174.605 174.600 0.026 0.000 1.000 120 S CA -0.512 57.701 58.200 0.020 0.000 0.948 120 S CB 0.037 63.248 63.200 0.018 0.000 0.870 120 S HN 0.260 nan 8.310 nan 0.000 0.497 121 D N 2.108 122.530 120.400 0.037 0.000 2.351 121 D HA 0.281 4.922 4.640 0.002 0.000 0.251 121 D C 0.480 176.803 176.300 0.039 0.000 1.137 121 D CA 0.012 54.040 54.000 0.047 0.000 0.879 121 D CB 1.368 42.214 40.800 0.076 0.000 1.181 121 D HN 0.028 nan 8.370 nan 0.000 0.448 122 K N 2.592 123.013 120.400 0.035 0.000 2.358 122 K HA 0.081 4.402 4.320 0.002 0.000 0.197 122 K C 1.407 178.028 176.600 0.035 0.000 1.025 122 K CA 0.340 56.643 56.287 0.028 0.000 1.104 122 K CB 0.168 32.679 32.500 0.019 0.000 0.855 122 K HN 0.470 nan 8.250 nan 0.000 0.531 123 K N -0.346 120.083 120.400 0.049 0.000 2.284 123 K HA 0.070 4.391 4.320 0.002 0.000 0.198 123 K C 0.433 177.071 176.600 0.063 0.000 1.048 123 K CA 0.355 56.676 56.287 0.057 0.000 0.987 123 K CB -0.228 32.312 32.500 0.067 0.000 0.800 123 K HN -0.022 nan 8.250 nan 0.000 0.486 124 V N 0.830 120.782 119.914 0.064 0.000 2.655 124 V HA 0.164 4.285 4.120 0.002 0.000 0.300 124 V C 0.629 176.750 176.094 0.044 0.000 1.044 124 V CA -0.408 61.923 62.300 0.051 0.000 1.095 124 V CB 0.906 32.751 31.823 0.037 0.000 0.952 124 V HN 0.265 nan 8.190 nan 0.000 0.485 125 R N 1.931 122.462 120.500 0.051 0.000 2.344 125 R HA 0.314 4.655 4.340 0.002 0.000 0.209 125 R C -0.073 176.276 176.300 0.081 0.000 0.886 125 R CA 0.353 56.489 56.100 0.060 0.000 1.040 125 R CB 0.953 31.297 30.300 0.074 0.000 1.114 125 R HN 0.843 nan 8.270 nan 0.000 0.547 126 T N 0.509 115.110 114.554 0.078 0.000 3.047 126 T HA 0.422 4.773 4.350 0.002 0.000 0.340 126 T C -1.225 173.511 174.700 0.060 0.000 1.421 126 T CA -0.525 61.639 62.100 0.107 0.000 1.090 126 T CB 2.291 71.268 68.868 0.182 0.000 1.292 126 T HN -0.058 nan 8.240 nan 0.000 0.480 127 I N 2.976 123.584 120.570 0.063 0.000 2.436 127 I HA 0.534 4.705 4.170 0.002 0.000 0.289 127 I C -0.685 175.467 176.117 0.058 0.000 1.010 127 I CA -0.844 60.480 61.300 0.039 0.000 1.098 127 I CB 1.671 39.688 38.000 0.028 0.000 1.266 127 I HN 0.458 nan 8.210 nan 0.000 0.434 128 I N 6.854 127.458 120.570 0.057 0.000 2.378 128 I HA 0.427 4.598 4.170 0.002 0.000 0.291 128 I C -0.387 175.798 176.117 0.113 0.000 0.992 128 I CA -0.553 60.799 61.300 0.087 0.000 1.154 128 I CB 1.801 39.855 38.000 0.089 0.000 1.315 128 I HN 0.361 nan 8.210 nan 0.000 0.448 129 I N 6.901 127.556 120.570 0.141 0.000 2.330 129 I HA 0.365 4.536 4.170 0.002 0.000 0.289 129 I C -0.134 176.138 176.117 0.259 0.000 1.001 129 I CA -0.512 60.882 61.300 0.157 0.000 1.193 129 I CB 1.021 39.119 38.000 0.164 0.000 1.345 129 I HN 0.649 nan 8.210 nan 0.000 0.461 130 R N 3.980 124.595 120.500 0.192 0.000 2.869 130 R HA 0.699 5.040 4.340 0.002 0.000 0.263 130 R C -1.029 175.302 176.300 0.051 0.000 1.066 130 R CA -0.855 55.390 56.100 0.242 0.000 0.960 130 R CB 1.242 31.679 30.300 0.228 0.000 1.221 130 R HN 0.343 nan 8.270 nan 0.000 0.474 131 S N -0.966 114.774 115.700 0.068 0.000 2.472 131 S HA 0.290 4.761 4.470 0.002 0.000 0.303 131 S C -0.398 174.168 174.600 -0.056 0.000 1.099 131 S CA -0.709 57.457 58.200 -0.057 0.000 1.077 131 S CB 1.143 64.317 63.200 -0.042 0.000 1.031 131 S HN 0.686 nan 8.310 nan 0.000 0.487 132 E N 2.523 122.668 120.200 -0.090 0.000 2.463 132 E HA 0.153 4.504 4.350 0.002 0.000 0.193 132 E C -0.619 175.940 176.600 -0.069 0.000 1.041 132 E CA 0.062 56.404 56.400 -0.095 0.000 0.879 132 E CB 0.719 30.360 29.700 -0.099 0.000 0.997 132 E HN 0.346 nan 8.360 nan 0.000 0.478 133 V N 3.495 123.373 119.914 -0.061 0.000 2.277 133 V HA 0.188 4.310 4.120 0.002 0.000 0.269 133 V C -2.262 173.819 176.094 -0.021 0.000 1.036 133 V CA -2.047 60.224 62.300 -0.048 0.000 0.821 133 V CB 0.659 32.439 31.823 -0.072 0.000 1.052 133 V HN -0.004 nan 8.190 nan 0.000 0.462 134 P HA 0.044 nan 4.420 nan 0.000 0.266 134 P C 1.208 178.516 177.300 0.013 0.000 1.180 134 P CA 1.716 64.819 63.100 0.004 0.000 0.765 134 P CB 0.468 32.169 31.700 0.001 0.000 0.806 135 G N 0.839 109.654 108.800 0.026 0.000 2.257 135 G HA2 -0.276 3.685 3.960 0.002 0.000 0.267 135 G HA3 -0.276 3.685 3.960 0.002 0.000 0.267 135 G C 0.048 174.972 174.900 0.041 0.000 0.984 135 G CA 0.205 45.323 45.100 0.029 0.000 0.626 135 G HN 0.487 nan 8.290 nan 0.000 0.540 136 I N -1.044 119.553 120.570 0.045 0.000 2.533 136 I HA 0.634 4.805 4.170 0.002 0.000 0.290 136 I C 0.471 176.647 176.117 0.098 0.000 1.056 136 I CA -1.025 60.309 61.300 0.056 0.000 1.057 136 I CB 1.706 39.709 38.000 0.005 0.000 1.240 136 I HN -0.025 nan 8.210 nan 0.000 0.423 137 F N 4.818 124.758 119.950 -0.018 0.000 2.390 137 F HA 0.465 4.993 4.527 0.002 0.000 0.281 137 F C 0.461 176.248 175.800 -0.022 0.000 1.016 137 F CA -0.031 57.959 58.000 -0.015 0.000 1.286 137 F CB 0.586 39.584 39.000 -0.004 0.000 1.134 137 F HN 0.466 nan 8.300 nan 0.000 0.597 138 C N 1.193 120.479 119.300 -0.024 0.000 3.224 138 C HA 0.667 5.128 4.460 0.002 0.000 0.433 138 C C -0.017 174.986 174.990 0.022 0.000 0.960 138 C CA -0.763 58.183 59.018 -0.120 0.000 1.253 138 C CB -0.622 26.936 27.740 -0.303 0.000 1.640 138 C HN 0.811 nan 8.230 nan 0.000 0.591 139 A N 4.452 127.271 122.820 -0.002 0.000 2.336 139 A HA 0.855 5.176 4.320 0.002 0.000 0.278 139 A C 1.203 178.798 177.584 0.018 0.000 1.371 139 A CA 0.615 52.665 52.037 0.021 0.000 0.842 139 A CB -0.636 18.371 19.000 0.011 0.000 1.363 139 A HN 2.114 nan 8.150 nan 0.000 0.517 140 G N -1.346 107.467 108.800 0.023 0.000 2.313 140 G HA2 0.456 4.417 3.960 0.002 0.000 0.283 140 G HA3 0.456 4.417 3.960 0.002 0.000 0.283 140 G C 0.557 175.470 174.900 0.022 0.000 1.476 140 G CA 0.465 45.579 45.100 0.023 0.000 1.054 140 G HN 1.446 nan 8.290 nan 0.000 0.550 153 E N 1.683 121.904 120.200 0.035 0.000 2.102 153 E HA 0.102 4.453 4.350 0.002 0.000 0.190 153 E C 1.736 178.388 176.600 0.087 0.000 0.971 153 E CA 1.007 57.433 56.400 0.043 0.000 0.821 153 E CB -0.112 29.596 29.700 0.014 0.000 0.777 153 E HN 0.313 nan 8.360 nan 0.000 0.460 154 V N 1.622 121.586 119.914 0.083 0.000 2.215 154 V HA -0.319 3.802 4.120 0.002 0.000 0.249 154 V C 2.424 178.590 176.094 0.120 0.000 1.054 154 V CA 2.285 64.655 62.300 0.116 0.000 1.012 154 V CB -1.468 30.401 31.823 0.078 0.000 0.639 154 V HN 0.445 nan 8.190 nan 0.000 0.448 155 G N 0.839 109.684 108.800 0.075 0.000 2.631 155 G HA2 -0.282 3.679 3.960 0.002 0.000 0.219 155 G HA3 -0.282 3.679 3.960 0.002 0.000 0.219 155 G C -0.115 174.823 174.900 0.063 0.000 1.214 155 G CA 1.653 46.785 45.100 0.055 0.000 0.785 155 G HN 0.542 nan 8.290 nan 0.000 0.596 156 P HA -0.148 nan 4.420 nan 0.000 0.216 156 P C 1.597 178.976 177.300 0.131 0.000 1.154 156 P CA 1.022 64.174 63.100 0.087 0.000 0.865 156 P CB -0.150 31.602 31.700 0.087 0.000 0.789 157 F N -0.477 119.477 119.950 0.007 0.000 2.367 157 F HA -0.075 4.453 4.527 0.001 0.000 0.298 157 F C 1.821 177.625 175.800 0.007 0.000 1.094 157 F CA 0.853 58.857 58.000 0.007 0.000 1.409 157 F CB -0.645 38.359 39.000 0.007 0.000 1.064 157 F HN -0.300 nan 8.300 nan 0.000 0.528 158 V N -0.895 118.963 119.914 -0.093 0.000 2.453 158 V HA -0.200 3.921 4.120 0.002 0.000 0.247 158 V C 2.324 178.320 176.094 -0.162 0.000 1.048 158 V CA 1.964 64.157 62.300 -0.178 0.000 1.049 158 V CB -0.729 31.063 31.823 -0.051 0.000 0.672 158 V HN 0.279 nan 8.190 nan 0.000 0.457 159 S N -0.507 115.141 115.700 -0.087 0.000 2.481 159 S HA -0.113 4.358 4.470 0.002 0.000 0.231 159 S C 1.938 176.491 174.600 -0.079 0.000 0.996 159 S CA 0.948 59.111 58.200 -0.062 0.000 0.942 159 S CB -0.126 63.062 63.200 -0.020 0.000 0.768 159 S HN 0.465 nan 8.310 nan 0.000 0.520 160 K N 2.174 122.504 120.400 -0.117 0.000 2.062 160 K HA 0.170 4.491 4.320 0.002 0.000 0.205 160 K C 1.635 178.143 176.600 -0.154 0.000 1.051 160 K CA 1.086 57.313 56.287 -0.101 0.000 0.941 160 K CB -0.467 32.001 32.500 -0.052 0.000 0.719 160 K HN 0.308 nan 8.250 nan 0.000 0.440 161 I N 0.255 120.656 120.570 -0.281 0.000 2.142 161 I HA -0.245 3.926 4.170 0.002 0.000 0.240 161 I C 2.622 178.660 176.117 -0.131 0.000 1.078 161 I CA 1.252 62.410 61.300 -0.236 0.000 1.343 161 I CB -0.308 37.501 38.000 -0.318 0.000 1.046 161 I HN 0.203 nan 8.210 nan 0.000 0.405 162 R N 1.208 121.637 120.500 -0.119 0.000 2.103 162 R HA -0.226 4.115 4.340 0.002 0.000 0.242 162 R C 2.326 178.596 176.300 -0.050 0.000 1.142 162 R CA 1.833 57.891 56.100 -0.071 0.000 0.960 162 R CB -0.262 30.002 30.300 -0.059 0.000 0.858 162 R HN 0.396 nan 8.270 nan 0.000 0.439 163 A N -0.029 122.760 122.820 -0.051 0.000 1.930 163 A HA -0.079 4.242 4.320 0.002 0.000 0.217 163 A C 2.221 179.789 177.584 -0.026 0.000 1.175 163 A CA 1.460 53.478 52.037 -0.031 0.000 0.627 163 A CB -0.328 18.657 19.000 -0.025 0.000 0.815 163 A HN 0.235 nan 8.150 nan 0.000 0.443 164 V N 0.085 119.978 119.914 -0.034 0.000 2.453 164 V HA -0.198 3.923 4.120 0.002 0.000 0.247 164 V C 2.363 178.445 176.094 -0.019 0.000 1.048 164 V CA 1.641 63.927 62.300 -0.023 0.000 1.049 164 V CB -0.596 31.211 31.823 -0.027 0.000 0.672 164 V HN 0.551 nan 8.190 nan 0.000 0.457 165 I N 0.729 121.283 120.570 -0.026 0.000 2.226 165 I HA -0.247 3.924 4.170 0.002 0.000 0.245 165 I C 2.427 178.540 176.117 -0.007 0.000 1.100 165 I CA 1.946 63.238 61.300 -0.014 0.000 1.374 165 I CB -0.433 37.556 38.000 -0.019 0.000 1.057 165 I HN 0.397 nan 8.210 nan 0.000 0.413 166 N N 1.085 119.778 118.700 -0.013 0.000 2.223 166 N HA -0.211 4.530 4.740 0.002 0.000 0.185 166 N C 1.355 176.863 175.510 -0.004 0.000 1.016 166 N CA 1.539 54.584 53.050 -0.009 0.000 0.863 166 N CB -0.050 38.430 38.487 -0.012 0.000 0.983 166 N HN 0.182 nan 8.380 nan 0.000 0.429 167 D N -0.302 120.095 120.400 -0.004 0.000 2.178 167 D HA -0.047 4.594 4.640 0.002 0.000 0.201 167 D C 1.795 178.097 176.300 0.004 0.000 0.980 167 D CA 0.693 54.693 54.000 -0.000 0.000 0.842 167 D CB -0.052 40.748 40.800 0.000 0.000 0.948 167 D HN 0.390 nan 8.370 nan 0.000 0.472 168 I N 0.576 121.150 120.570 0.006 0.000 2.252 168 I HA -0.217 3.954 4.170 0.002 0.000 0.245 168 I C 2.291 178.416 176.117 0.013 0.000 1.102 168 I CA 0.805 62.113 61.300 0.013 0.000 1.385 168 I CB -0.173 37.838 38.000 0.019 0.000 1.064 168 I HN -0.040 nan 8.210 nan 0.000 0.414 169 A N 0.546 123.372 122.820 0.009 0.000 2.019 169 A HA -0.168 4.153 4.320 0.002 0.000 0.219 169 A C 1.764 179.349 177.584 0.002 0.000 1.164 169 A CA 1.561 53.601 52.037 0.006 0.000 0.644 169 A CB -0.472 18.529 19.000 0.001 0.000 0.805 169 A HN 0.427 nan 8.150 nan 0.000 0.449 170 N N -0.197 118.504 118.700 0.002 0.000 2.268 170 N HA 0.187 4.928 4.740 0.002 0.000 0.204 170 N C -0.193 175.318 175.510 0.001 0.000 1.124 170 N CA -0.021 53.028 53.050 -0.001 0.000 0.838 170 N CB 0.013 38.499 38.487 -0.002 0.000 0.994 170 N HN 0.431 nan 8.380 nan 0.000 0.489 171 L N 1.642 122.868 121.223 0.005 0.000 2.525 171 L HA 0.028 4.369 4.340 0.002 0.000 0.278 171 L C -0.973 175.898 176.870 0.002 0.000 1.218 171 L CA -0.914 53.931 54.840 0.007 0.000 0.878 171 L CB 0.500 42.568 42.059 0.014 0.000 1.127 171 L HN -0.133 nan 8.230 nan 0.000 0.492 172 P HA -0.088 nan 4.420 nan 0.000 0.223 172 P C -0.085 177.208 177.300 -0.012 0.000 1.151 172 P CA 0.634 63.730 63.100 -0.007 0.000 0.787 172 P CB 0.118 31.816 31.700 -0.004 0.000 0.788 173 V N -6.489 113.423 119.914 -0.003 0.000 3.096 173 V HA 0.653 4.774 4.120 0.002 0.000 0.319 173 V C -2.839 173.256 176.094 0.002 0.000 1.103 173 V CA -3.350 58.948 62.300 -0.003 0.000 1.016 173 V CB 0.936 32.769 31.823 0.018 0.000 1.090 173 V HN -0.322 nan 8.190 nan 0.000 0.449 174 P HA 0.231 nan 4.420 nan 0.000 0.265 174 P C -0.374 176.980 177.300 0.090 0.000 1.193 174 P CA 0.548 63.656 63.100 0.014 0.000 0.765 174 P CB 0.229 31.916 31.700 -0.022 0.000 0.823 175 T N 0.978 115.584 114.554 0.087 0.000 2.848 175 T HA 0.749 5.100 4.350 0.002 0.000 0.285 175 T C -0.413 174.353 174.700 0.109 0.000 0.995 175 T CA -0.743 61.411 62.100 0.091 0.000 0.970 175 T CB 0.603 69.507 68.868 0.061 0.000 0.976 175 T HN 0.114 nan 8.240 nan 0.000 0.441 176 I N 2.071 122.705 120.570 0.107 0.000 2.465 176 I HA 0.638 4.809 4.170 0.002 0.000 0.291 176 I C 0.062 176.231 176.117 0.086 0.000 1.014 176 I CA -1.440 59.916 61.300 0.093 0.000 1.093 176 I CB 2.016 40.059 38.000 0.071 0.000 1.267 176 I HN 0.899 nan 8.210 nan 0.000 0.431 177 A N 4.930 127.787 122.820 0.062 0.000 2.249 177 A HA 0.783 5.104 4.320 0.002 0.000 0.314 177 A C -0.000 177.572 177.584 -0.020 0.000 1.290 177 A CA -0.500 51.572 52.037 0.058 0.000 0.893 177 A CB 0.670 19.671 19.000 0.003 0.000 1.165 177 A HN 0.802 nan 8.150 nan 0.000 0.530 178 A N 3.887 126.745 122.820 0.064 0.000 2.366 178 A HA 0.589 4.910 4.320 0.002 0.000 0.322 178 A C -0.166 177.384 177.584 -0.057 0.000 1.397 178 A CA -0.288 51.774 52.037 0.043 0.000 0.984 178 A CB -0.447 18.659 19.000 0.176 0.000 1.149 178 A HN 0.743 nan 8.150 nan 0.000 0.540 179 I N 2.791 123.213 120.570 -0.247 0.000 2.276 179 I HA 0.171 4.342 4.170 0.002 0.000 0.290 179 I C -0.166 175.895 176.117 -0.094 0.000 1.109 179 I CA -0.193 60.877 61.300 -0.383 0.000 1.229 179 I CB 0.888 38.574 38.000 -0.524 0.000 1.452 179 I HN 0.576 nan 8.210 nan 0.000 0.497 180 D N 4.215 124.640 120.400 0.043 0.000 2.369 180 D HA 0.172 4.813 4.640 0.002 0.000 0.211 180 D C 0.930 177.269 176.300 0.065 0.000 1.077 180 D CA 0.354 54.389 54.000 0.058 0.000 0.842 180 D CB 1.344 42.194 40.800 0.084 0.000 0.947 180 D HN 0.691 nan 8.370 nan 0.000 0.509 181 G N 0.157 109.018 108.800 0.101 0.000 3.214 181 G HA2 0.409 4.370 3.960 0.002 0.000 0.188 181 G HA3 0.409 4.370 3.960 0.002 0.000 0.188 181 G C -1.232 173.727 174.900 0.099 0.000 1.126 181 G CA -0.464 44.695 45.100 0.098 0.000 0.796 181 G HN 0.075 nan 8.290 nan 0.000 0.631 182 L N 1.227 122.517 121.223 0.112 0.000 2.290 182 L HA 0.726 5.067 4.340 0.002 0.000 0.284 182 L C 0.232 177.203 176.870 0.168 0.000 1.078 182 L CA -0.359 54.540 54.840 0.098 0.000 0.815 182 L CB 0.957 43.055 42.059 0.065 0.000 1.162 182 L HN 0.655 nan 8.230 nan 0.000 0.435 183 A N 7.214 130.115 122.820 0.134 0.000 2.409 183 A HA 0.692 5.013 4.320 0.002 0.000 0.300 183 A C -1.101 176.545 177.584 0.104 0.000 1.273 183 A CA -0.472 51.682 52.037 0.194 0.000 0.774 183 A CB 0.193 19.264 19.000 0.118 0.000 1.144 183 A HN 0.688 nan 8.150 nan 0.000 0.472 184 L N 2.000 123.280 121.223 0.095 0.000 2.341 184 L HA 0.714 5.055 4.340 0.002 0.000 0.267 184 L C 1.392 178.292 176.870 0.049 0.000 1.009 184 L CA -0.132 54.742 54.840 0.057 0.000 0.819 184 L CB 1.898 43.983 42.059 0.043 0.000 1.323 184 L HN 1.038 nan 8.230 nan 0.000 0.425 185 G N 1.632 110.452 108.800 0.034 0.000 2.698 185 G HA2 -0.386 3.575 3.960 0.002 0.000 0.337 185 G HA3 -0.386 3.575 3.960 0.002 0.000 0.337 185 G C 0.988 175.902 174.900 0.024 0.000 1.286 185 G CA 0.685 45.799 45.100 0.023 0.000 1.000 185 G HN 1.015 nan 8.290 nan 0.000 0.547 186 G N 0.432 109.239 108.800 0.012 0.000 2.485 186 G HA2 0.137 4.098 3.960 0.002 0.000 0.221 186 G HA3 0.137 4.098 3.960 0.002 0.000 0.221 186 G C 1.812 176.732 174.900 0.032 0.000 1.115 186 G CA 1.923 47.025 45.100 0.002 0.000 0.751 186 G HN 1.658 nan 8.290 nan 0.000 0.567 187 G N 0.630 109.465 108.800 0.058 0.000 2.402 187 G HA2 -0.108 3.853 3.960 0.002 0.000 0.216 187 G HA3 -0.108 3.853 3.960 0.002 0.000 0.216 187 G C 1.674 176.705 174.900 0.218 0.000 1.162 187 G CA 0.957 46.137 45.100 0.133 0.000 0.777 187 G HN 0.395 nan 8.290 nan 0.000 0.539 188 L N 0.643 121.942 121.223 0.126 0.000 2.109 188 L HA 0.154 4.495 4.340 0.002 0.000 0.207 188 L C 2.589 179.495 176.870 0.060 0.000 1.086 188 L CA 1.603 56.491 54.840 0.079 0.000 0.760 188 L CB -0.466 41.613 42.059 0.034 0.000 0.910 188 L HN 0.339 nan 8.230 nan 0.000 0.437 189 E N -0.820 119.408 120.200 0.048 0.000 2.204 189 E HA -0.232 4.120 4.350 0.002 0.000 0.194 189 E C 2.041 178.667 176.600 0.043 0.000 0.989 189 E CA 1.103 57.520 56.400 0.027 0.000 0.824 189 E CB -0.201 29.504 29.700 0.008 0.000 0.756 189 E HN 0.399 nan 8.360 nan 0.000 0.477 190 L N 0.843 122.114 121.223 0.080 0.000 2.044 190 L HA -0.047 4.294 4.340 0.002 0.000 0.205 190 L C 2.236 179.184 176.870 0.131 0.000 1.075 190 L CA 1.795 56.694 54.840 0.098 0.000 0.747 190 L CB -0.430 41.700 42.059 0.119 0.000 0.903 190 L HN 0.014 nan 8.230 nan 0.000 0.435 191 A N -0.623 122.298 122.820 0.168 0.000 1.930 191 A HA -0.123 4.198 4.320 0.002 0.000 0.217 191 A C 2.201 179.805 177.584 0.035 0.000 1.175 191 A CA 1.673 53.765 52.037 0.092 0.000 0.627 191 A CB -0.903 18.075 19.000 -0.036 0.000 0.815 191 A HN 0.485 nan 8.150 nan 0.000 0.443 192 L N -0.959 120.280 121.223 0.026 0.000 2.465 192 L HA -0.085 4.256 4.340 0.002 0.000 0.224 192 L C 2.561 179.438 176.870 0.011 0.000 1.145 192 L CA 0.591 55.435 54.840 0.007 0.000 0.834 192 L CB -0.213 41.845 42.059 -0.001 0.000 0.944 192 L HN 0.453 nan 8.230 nan 0.000 0.451 193 A N -1.635 121.201 122.820 0.025 0.000 2.238 193 A HA 0.062 4.383 4.320 0.002 0.000 0.210 193 A C 0.992 178.592 177.584 0.026 0.000 1.179 193 A CA -0.162 51.888 52.037 0.021 0.000 0.827 193 A CB -0.339 18.674 19.000 0.022 0.000 0.856 193 A HN 0.378 nan 8.150 nan 0.000 0.488 194 C N 0.291 119.612 119.300 0.037 0.000 2.443 194 C HA 0.288 4.749 4.460 0.002 0.000 0.369 194 C C 1.294 176.302 174.990 0.030 0.000 1.241 194 C CA -0.589 58.455 59.018 0.043 0.000 2.413 194 C CB 0.712 28.489 27.740 0.061 0.000 2.451 194 C HN 0.588 nan 8.230 nan 0.000 0.595 195 D N 0.506 120.927 120.400 0.036 0.000 2.117 195 D HA 0.046 4.687 4.640 0.002 0.000 0.198 195 D C 0.331 176.652 176.300 0.035 0.000 0.982 195 D CA 1.558 55.574 54.000 0.026 0.000 0.828 195 D CB 0.180 40.992 40.800 0.021 0.000 0.967 195 D HN 0.502 nan 8.370 nan 0.000 0.464 196 I N -0.166 120.441 120.570 0.062 0.000 2.730 196 I HA 0.346 4.517 4.170 0.002 0.000 0.298 196 I C -0.306 175.837 176.117 0.043 0.000 1.089 196 I CA -0.782 60.557 61.300 0.065 0.000 1.041 196 I CB 2.572 40.654 38.000 0.135 0.000 1.235 196 I HN -0.420 nan 8.210 nan 0.000 0.423 197 R N 3.944 124.453 120.500 0.015 0.000 2.561 197 R HA 0.728 5.069 4.340 0.002 0.000 0.297 197 R C -1.234 175.062 176.300 -0.006 0.000 0.969 197 R CA -0.759 55.329 56.100 -0.020 0.000 0.879 197 R CB 2.579 32.843 30.300 -0.059 0.000 1.178 197 R HN 0.499 nan 8.270 nan 0.000 0.445 198 V N -0.794 119.112 119.914 -0.013 0.000 2.769 198 V HA 1.033 5.154 4.120 0.002 0.000 0.312 198 V C -0.689 175.379 176.094 -0.044 0.000 1.061 198 V CA -0.828 61.482 62.300 0.017 0.000 0.931 198 V CB 1.870 33.717 31.823 0.038 0.000 1.010 198 V HN 0.896 nan 8.190 nan 0.000 0.433 199 A N 2.455 125.258 122.820 -0.027 0.000 2.589 199 A HA 0.950 5.271 4.320 0.002 0.000 0.296 199 A C -0.172 177.399 177.584 -0.022 0.000 1.062 199 A CA -0.342 51.664 52.037 -0.052 0.000 0.686 199 A CB 1.312 20.259 19.000 -0.089 0.000 1.282 199 A HN 2.446 nan 8.150 nan 0.000 0.404 200 A N 0.936 123.746 122.820 -0.017 0.000 2.462 200 A HA 0.487 4.808 4.320 0.002 0.000 0.243 200 A C 1.432 179.011 177.584 -0.007 0.000 1.076 200 A CA 0.426 52.461 52.037 -0.003 0.000 0.773 200 A CB -0.136 18.868 19.000 0.006 0.000 1.010 200 A HN 2.091 nan 8.150 nan 0.000 0.493 201 S N 1.071 116.770 115.700 -0.002 0.000 2.500 201 S HA -0.148 4.323 4.470 0.002 0.000 0.239 201 S C 1.465 176.063 174.600 -0.003 0.000 0.989 201 S CA 1.353 59.551 58.200 -0.003 0.000 0.951 201 S CB -0.483 62.717 63.200 -0.000 0.000 0.759 201 S HN 1.383 nan 8.310 nan 0.000 0.523 202 S N 1.003 116.702 115.700 -0.000 0.000 2.492 202 S HA 0.560 5.031 4.470 0.002 0.000 0.218 202 S C 0.891 175.493 174.600 0.003 0.000 1.016 202 S CA 0.023 58.225 58.200 0.003 0.000 0.916 202 S CB -0.463 62.741 63.200 0.006 0.000 0.791 202 S HN 0.736 nan 8.310 nan 0.000 0.513 203 A N 2.433 125.252 122.820 -0.001 0.000 2.520 203 A HA 0.462 4.783 4.320 0.002 0.000 0.235 203 A C 0.239 177.819 177.584 -0.006 0.000 1.065 203 A CA 0.071 52.107 52.037 -0.002 0.000 0.764 203 A CB 0.198 19.186 19.000 -0.019 0.000 1.002 203 A HN 0.324 nan 8.150 nan 0.000 0.502 204 K N 1.165 121.567 120.400 0.004 0.000 2.259 204 K HA 0.731 5.052 4.320 0.002 0.000 0.249 204 K C -0.392 176.211 176.600 0.006 0.000 0.942 204 K CA -0.239 56.051 56.287 0.004 0.000 0.816 204 K CB 1.816 34.324 32.500 0.013 0.000 1.155 204 K HN 0.952 nan 8.250 nan 0.000 0.428 205 M N -1.624 117.976 119.600 0.000 0.000 2.562 205 M HA 0.725 5.206 4.480 0.002 0.000 0.281 205 M C -0.800 175.501 176.300 0.002 0.000 1.195 205 M CA -0.739 54.562 55.300 0.002 0.000 0.888 205 M CB 2.356 34.942 32.600 -0.024 0.000 1.731 205 M HN 0.612 nan 8.290 nan 0.000 0.493 206 G N 1.312 110.117 108.800 0.008 0.000 2.316 206 G HA2 0.473 4.434 3.960 0.002 0.000 0.296 206 G HA3 0.473 4.434 3.960 0.002 0.000 0.296 206 G C -2.444 172.462 174.900 0.010 0.000 1.399 206 G CA -1.129 43.974 45.100 0.005 0.000 0.833 206 G HN 0.826 nan 8.290 nan 0.000 0.565 207 L N 1.753 122.979 121.223 0.005 0.000 2.337 207 L HA 0.372 4.713 4.340 0.002 0.000 0.269 207 L C 1.121 178.000 176.870 0.015 0.000 1.018 207 L CA -0.887 53.957 54.840 0.008 0.000 0.876 207 L CB 1.556 43.612 42.059 -0.004 0.000 1.236 207 L HN 0.593 nan 8.230 nan 0.000 0.436 208 V N -1.522 118.405 119.914 0.021 0.000 3.342 208 V HA 0.154 4.275 4.120 0.002 0.000 0.322 208 V C 1.401 177.513 176.094 0.030 0.000 1.370 208 V CA 0.027 62.343 62.300 0.027 0.000 1.170 208 V CB -0.023 31.815 31.823 0.026 0.000 1.101 208 V HN 0.610 nan 8.190 nan 0.000 0.442 209 E N 2.321 122.538 120.200 0.028 0.000 2.171 209 E HA -0.195 4.156 4.350 0.002 0.000 0.197 209 E C 2.371 178.993 176.600 0.037 0.000 0.997 209 E CA 2.298 58.716 56.400 0.030 0.000 0.810 209 E CB -0.642 29.073 29.700 0.026 0.000 0.738 209 E HN 0.924 nan 8.360 nan 0.000 0.467 210 T N -0.904 113.679 114.554 0.047 0.000 2.833 210 T HA -0.153 4.198 4.350 0.002 0.000 0.269 210 T C 1.606 176.332 174.700 0.043 0.000 1.054 210 T CA 1.066 63.200 62.100 0.057 0.000 1.135 210 T CB -0.145 68.776 68.868 0.088 0.000 0.869 210 T HN 0.072 nan 8.240 nan 0.000 0.466 211 K N 0.764 121.187 120.400 0.038 0.000 2.362 211 K HA 0.154 4.475 4.320 0.002 0.000 0.200 211 K C 1.487 178.102 176.600 0.026 0.000 1.046 211 K CA 0.663 56.968 56.287 0.030 0.000 0.952 211 K CB -0.226 32.291 32.500 0.027 0.000 0.753 211 K HN 0.419 nan 8.250 nan 0.000 0.466 212 L N 0.159 121.398 121.223 0.028 0.000 2.685 212 L HA 0.210 4.551 4.340 0.002 0.000 0.233 212 L C 0.553 177.438 176.870 0.025 0.000 1.173 212 L CA -0.197 54.659 54.840 0.026 0.000 0.961 212 L CB 0.125 42.200 42.059 0.027 0.000 1.217 212 L HN 0.086 nan 8.230 nan 0.000 0.478 213 A N 0.758 123.593 122.820 0.026 0.000 2.847 213 A HA -0.235 4.086 4.320 0.002 0.000 0.263 213 A C 0.425 178.025 177.584 0.027 0.000 1.391 213 A CA 1.631 53.683 52.037 0.024 0.000 0.866 213 A CB -2.424 16.587 19.000 0.019 0.000 1.057 213 A HN 0.605 nan 8.150 nan 0.000 0.673 214 I N -3.413 117.176 120.570 0.031 0.000 3.322 214 I HA 0.929 5.100 4.170 0.002 0.000 0.313 214 I C 0.000 176.138 176.117 0.035 0.000 1.129 214 I CA -1.366 59.953 61.300 0.031 0.000 0.963 214 I CB 1.995 40.012 38.000 0.029 0.000 1.273 214 I HN 0.540 nan 8.210 nan 0.000 0.473 215 I N -1.465 119.124 120.570 0.031 0.000 2.910 215 I HA 0.719 4.890 4.170 0.002 0.000 0.310 215 I C -2.686 173.442 176.117 0.018 0.000 1.043 215 I CA -2.581 58.738 61.300 0.031 0.000 1.053 215 I CB 1.621 39.642 38.000 0.034 0.000 1.242 215 I HN 0.294 nan 8.210 nan 0.000 0.452 216 P HA 0.117 nan 4.420 nan 0.000 0.261 216 P C 0.339 177.636 177.300 -0.006 0.000 1.183 216 P CA 0.270 63.370 63.100 0.000 0.000 0.761 216 P CB 0.585 32.281 31.700 -0.007 0.000 0.785 217 G N 2.375 111.167 108.800 -0.013 0.000 3.519 217 G HA2 0.265 4.226 3.960 0.002 0.000 0.269 217 G HA3 0.265 4.226 3.960 0.002 0.000 0.269 217 G C 0.838 175.715 174.900 -0.038 0.000 1.028 217 G CA -0.082 45.005 45.100 -0.022 0.000 0.809 217 G HN 0.610 nan 8.290 nan 0.000 0.521 218 G N -0.545 108.234 108.800 -0.035 0.000 3.805 218 G HA2 0.444 4.405 3.960 0.002 0.000 0.290 218 G HA3 0.444 4.405 3.960 0.002 0.000 0.290 218 G C 1.070 175.953 174.900 -0.028 0.000 1.077 218 G CA 0.090 45.165 45.100 -0.042 0.000 0.852 218 G HN 1.159 nan 8.290 nan 0.000 0.531 219 G N -0.719 108.067 108.800 -0.024 0.000 2.195 219 G HA2 -0.206 3.755 3.960 0.002 0.000 0.246 219 G HA3 -0.206 3.755 3.960 0.002 0.000 0.246 219 G C 1.490 176.378 174.900 -0.019 0.000 0.984 219 G CA 0.570 45.658 45.100 -0.019 0.000 0.633 219 G HN 1.113 nan 8.290 nan 0.000 0.525 220 G N 0.670 109.459 108.800 -0.018 0.000 2.469 220 G HA2 -0.077 3.884 3.960 0.002 0.000 0.220 220 G HA3 -0.077 3.884 3.960 0.002 0.000 0.220 220 G C 1.940 176.822 174.900 -0.030 0.000 1.136 220 G CA 2.671 47.758 45.100 -0.021 0.000 0.759 220 G HN 1.612 nan 8.290 nan 0.000 0.562 221 T N -2.509 112.028 114.554 -0.028 0.000 3.007 221 T HA 0.013 4.364 4.350 0.002 0.000 0.270 221 T C 2.132 176.811 174.700 -0.036 0.000 1.107 221 T CA 1.444 63.523 62.100 -0.036 0.000 1.118 221 T CB 0.026 68.879 68.868 -0.025 0.000 0.889 221 T HN 0.227 nan 8.240 nan 0.000 0.506 222 Q N 1.019 120.802 119.800 -0.028 0.000 2.274 222 Q HA 0.289 4.630 4.340 0.002 0.000 0.198 222 Q C 2.595 178.579 176.000 -0.027 0.000 0.955 222 Q CA 0.760 56.548 55.803 -0.025 0.000 0.859 222 Q CB -0.219 28.507 28.738 -0.019 0.000 0.956 222 Q HN 0.533 nan 8.270 nan 0.000 0.516 223 R N 0.377 120.863 120.500 -0.024 0.000 2.148 223 R HA -0.025 4.316 4.340 0.002 0.000 0.223 223 R C 2.221 178.503 176.300 -0.029 0.000 1.088 223 R CA 0.510 56.596 56.100 -0.023 0.000 0.985 223 R CB -0.218 30.072 30.300 -0.017 0.000 0.880 223 R HN 0.073 nan 8.270 nan 0.000 0.451 224 L N 1.626 122.828 121.223 -0.035 0.000 2.027 224 L HA -0.024 4.318 4.340 0.002 0.000 0.206 224 L C -1.047 175.793 176.870 -0.049 0.000 1.074 224 L CA 1.818 56.632 54.840 -0.043 0.000 0.745 224 L CB -0.860 41.168 42.059 -0.052 0.000 0.898 224 L HN -0.027 nan 8.230 nan 0.000 0.433 225 P HA -0.158 nan 4.420 nan 0.000 0.215 225 P C 1.361 178.636 177.300 -0.042 0.000 1.153 225 P CA 1.644 64.711 63.100 -0.055 0.000 0.853 225 P CB -0.098 31.568 31.700 -0.056 0.000 0.788 226 R N -0.852 119.627 120.500 -0.035 0.000 2.189 226 R HA 0.025 4.366 4.340 0.002 0.000 0.223 226 R C 2.094 178.376 176.300 -0.029 0.000 1.092 226 R CA 1.266 57.348 56.100 -0.029 0.000 0.989 226 R CB -0.604 29.681 30.300 -0.025 0.000 0.876 226 R HN 0.194 nan 8.270 nan 0.000 0.457 227 A N 1.177 123.978 122.820 -0.032 0.000 1.901 227 A HA 0.031 4.352 4.320 0.002 0.000 0.210 227 A C 1.939 179.501 177.584 -0.036 0.000 1.208 227 A CA 0.620 52.638 52.037 -0.033 0.000 0.644 227 A CB -0.024 18.957 19.000 -0.032 0.000 0.863 227 A HN 0.359 nan 8.150 nan 0.000 0.454 228 I N -4.359 116.188 120.570 -0.039 0.000 4.018 228 I HA 0.550 4.721 4.170 0.002 0.000 0.337 228 I C 0.722 176.816 176.117 -0.039 0.000 1.327 228 I CA 0.220 61.496 61.300 -0.039 0.000 1.100 228 I CB 0.079 38.053 38.000 -0.042 0.000 1.025 228 I HN 0.440 nan 8.210 nan 0.000 0.396 229 G N 1.472 110.248 108.800 -0.040 0.000 2.663 229 G HA2 -0.184 3.777 3.960 0.002 0.000 0.686 229 G HA3 -0.184 3.777 3.960 0.002 0.000 0.686 229 G C -0.112 174.759 174.900 -0.050 0.000 1.246 229 G CA -0.105 44.972 45.100 -0.038 0.000 0.795 229 G HN 0.106 nan 8.290 nan 0.000 0.627 230 M N 0.517 120.089 119.600 -0.047 0.000 2.065 230 M HA -0.123 4.358 4.480 0.002 0.000 0.259 230 M C 2.943 179.197 176.300 -0.075 0.000 1.069 230 M CA 2.539 57.803 55.300 -0.060 0.000 1.110 230 M CB -0.632 31.943 32.600 -0.042 0.000 1.328 230 M HN 0.729 nan 8.290 nan 0.000 0.405 231 S N 0.641 116.312 115.700 -0.049 0.000 2.359 231 S HA -0.139 4.332 4.470 0.002 0.000 0.224 231 S C 1.764 176.329 174.600 -0.058 0.000 1.035 231 S CA 1.337 59.513 58.200 -0.041 0.000 1.018 231 S CB -0.311 62.880 63.200 -0.016 0.000 0.876 231 S HN 0.377 nan 8.310 nan 0.000 0.448 232 L N 0.817 122.007 121.223 -0.054 0.000 2.109 232 L HA -0.010 4.331 4.340 0.002 0.000 0.207 232 L C 2.878 179.696 176.870 -0.086 0.000 1.086 232 L CA 1.030 55.837 54.840 -0.054 0.000 0.760 232 L CB -0.701 41.333 42.059 -0.042 0.000 0.910 232 L HN 0.372 nan 8.230 nan 0.000 0.437 233 A N 0.500 123.258 122.820 -0.104 0.000 1.883 233 A HA -0.234 4.087 4.320 0.002 0.000 0.217 233 A C 2.348 179.796 177.584 -0.227 0.000 1.186 233 A CA 1.822 53.780 52.037 -0.132 0.000 0.624 233 A CB -0.362 18.567 19.000 -0.118 0.000 0.822 233 A HN 0.309 nan 8.150 nan 0.000 0.444 234 K N -0.711 119.499 120.400 -0.317 0.000 2.057 234 K HA -0.167 4.154 4.320 0.002 0.000 0.207 234 K C 2.158 178.416 176.600 -0.570 0.000 1.049 234 K CA 1.475 57.350 56.287 -0.687 0.000 0.931 234 K CB -0.159 31.926 32.500 -0.691 0.000 0.714 234 K HN 0.685 nan 8.250 nan 0.000 0.440 235 E N 1.089 121.168 120.200 -0.202 0.000 2.085 235 E HA -0.194 4.157 4.350 0.002 0.000 0.194 235 E C 1.963 178.554 176.600 -0.016 0.000 0.994 235 E CA 0.904 57.291 56.400 -0.021 0.000 0.801 235 E CB 0.052 29.758 29.700 0.009 0.000 0.743 235 E HN 0.228 nan 8.360 nan 0.000 0.453 236 L N 0.416 121.600 121.223 -0.066 0.000 2.056 236 L HA -0.160 4.181 4.340 0.002 0.000 0.207 236 L C 2.493 179.346 176.870 -0.029 0.000 1.078 236 L CA 0.908 55.726 54.840 -0.038 0.000 0.749 236 L CB -0.274 41.756 42.059 -0.048 0.000 0.901 236 L HN 0.257 nan 8.230 nan 0.000 0.433 237 I N -1.270 119.243 120.570 -0.094 0.000 2.353 237 I HA -0.253 3.918 4.170 0.002 0.000 0.248 237 I C 2.324 178.491 176.117 0.084 0.000 1.119 237 I CA 1.277 62.543 61.300 -0.056 0.000 1.417 237 I CB -0.226 37.690 38.000 -0.141 0.000 1.078 237 I HN 0.138 nan 8.210 nan 0.000 0.421 238 F N 0.881 120.831 119.950 0.001 0.000 2.186 238 F HA -0.195 4.333 4.527 0.002 0.000 0.299 238 F C 2.792 178.593 175.800 0.002 0.000 1.090 238 F CA 1.052 59.053 58.000 0.001 0.000 1.307 238 F CB -0.110 38.891 39.000 0.000 0.000 1.019 238 F HN 0.165 nan 8.300 nan 0.000 0.489 239 S N 0.106 115.923 115.700 0.195 0.000 2.503 239 S HA 0.317 4.788 4.470 0.002 0.000 0.217 239 S C 1.301 175.944 174.600 0.072 0.000 0.999 239 S CA 0.245 58.510 58.200 0.108 0.000 0.914 239 S CB 0.245 63.493 63.200 0.081 0.000 0.782 239 S HN 0.360 nan 8.310 nan 0.000 0.520 240 A N 1.073 123.933 122.820 0.067 0.000 2.783 240 A HA -0.246 4.075 4.320 0.002 0.000 0.292 240 A C 0.490 178.093 177.584 0.031 0.000 1.495 240 A CA 1.079 53.142 52.037 0.044 0.000 0.787 240 A CB -2.431 16.597 19.000 0.047 0.000 1.017 240 A HN 0.761 nan 8.150 nan 0.000 0.516 241 R N -0.326 120.190 120.500 0.027 0.000 2.539 241 R HA 0.498 4.840 4.340 0.002 0.000 0.275 241 R C -0.196 176.112 176.300 0.012 0.000 1.077 241 R CA -0.040 56.071 56.100 0.019 0.000 1.097 241 R CB 0.654 30.964 30.300 0.017 0.000 1.018 241 R HN 0.314 nan 8.270 nan 0.000 0.483 242 V N 5.909 125.830 119.914 0.011 0.000 2.483 242 V HA 0.408 4.529 4.120 0.002 0.000 0.295 242 V C 0.005 176.101 176.094 0.004 0.000 1.035 242 V CA -0.647 61.658 62.300 0.008 0.000 0.896 242 V CB 1.579 33.409 31.823 0.012 0.000 0.986 242 V HN 0.635 nan 8.190 nan 0.000 0.447 243 L N 3.386 124.608 121.223 -0.002 0.000 2.341 243 L HA 0.644 4.986 4.340 0.002 0.000 0.267 243 L C -0.693 176.172 176.870 -0.008 0.000 1.009 243 L CA -0.907 53.929 54.840 -0.006 0.000 0.819 243 L CB 2.315 44.367 42.059 -0.012 0.000 1.323 243 L HN 0.767 nan 8.230 nan 0.000 0.425 244 D N -0.010 120.385 120.400 -0.008 0.000 2.387 244 D HA 0.297 4.938 4.640 0.002 0.000 0.255 244 D C 1.162 177.452 176.300 -0.016 0.000 1.081 244 D CA -0.365 53.629 54.000 -0.009 0.000 0.994 244 D CB 1.146 41.944 40.800 -0.004 0.000 1.127 244 D HN 0.548 nan 8.370 nan 0.000 0.513 245 G N -0.353 108.436 108.800 -0.018 0.000 2.505 245 G HA2 -0.402 3.559 3.960 0.002 0.000 0.220 245 G HA3 -0.402 3.559 3.960 0.002 0.000 0.220 245 G C 1.280 176.169 174.900 -0.018 0.000 1.145 245 G CA 1.181 46.267 45.100 -0.022 0.000 0.761 245 G HN 0.602 nan 8.290 nan 0.000 0.571 246 K N 0.491 120.884 120.400 -0.011 0.000 2.097 246 K HA -0.100 4.221 4.320 0.002 0.000 0.206 246 K C 2.394 178.987 176.600 -0.012 0.000 1.049 246 K CA 1.566 57.847 56.287 -0.009 0.000 0.933 246 K CB -0.137 32.359 32.500 -0.005 0.000 0.717 246 K HN 0.478 nan 8.250 nan 0.000 0.442 247 E N -0.037 120.155 120.200 -0.013 0.000 2.051 247 E HA -0.099 4.252 4.350 0.002 0.000 0.189 247 E C 2.035 178.623 176.600 -0.020 0.000 0.979 247 E CA 0.760 57.152 56.400 -0.014 0.000 0.803 247 E CB -0.110 29.584 29.700 -0.011 0.000 0.761 247 E HN 0.381 nan 8.360 nan 0.000 0.451 248 A N 1.862 124.667 122.820 -0.024 0.000 1.986 248 A HA -0.269 4.052 4.320 0.002 0.000 0.220 248 A C 2.100 179.662 177.584 -0.036 0.000 1.171 248 A CA 1.924 53.942 52.037 -0.033 0.000 0.640 248 A CB -0.350 18.627 19.000 -0.040 0.000 0.811 248 A HN 0.009 nan 8.150 nan 0.000 0.451 249 K N 0.122 120.503 120.400 -0.033 0.000 2.062 249 K HA 0.121 4.442 4.320 0.002 0.000 0.205 249 K C 1.909 178.488 176.600 -0.035 0.000 1.051 249 K CA 1.531 57.796 56.287 -0.037 0.000 0.941 249 K CB -0.573 31.910 32.500 -0.027 0.000 0.719 249 K HN 0.293 nan 8.250 nan 0.000 0.440 250 A N 0.271 123.075 122.820 -0.026 0.000 2.067 250 A HA -0.039 4.282 4.320 0.002 0.000 0.219 250 A C 1.909 179.478 177.584 -0.025 0.000 1.158 250 A CA 1.512 53.535 52.037 -0.023 0.000 0.661 250 A CB -0.573 18.417 19.000 -0.017 0.000 0.801 250 A HN 0.270 nan 8.150 nan 0.000 0.452 251 V N -4.111 115.787 119.914 -0.028 0.000 3.647 251 V HA 0.519 4.640 4.120 0.002 0.000 0.279 251 V C 1.275 177.348 176.094 -0.035 0.000 1.314 251 V CA 0.698 62.981 62.300 -0.029 0.000 1.125 251 V CB -0.784 31.022 31.823 -0.028 0.000 0.907 251 V HN 1.388 nan 8.190 nan 0.000 0.434 252 G N 0.784 109.560 108.800 -0.041 0.000 2.143 252 G HA2 -0.295 3.666 3.960 0.002 0.000 0.248 252 G HA3 -0.295 3.666 3.960 0.002 0.000 0.248 252 G C 0.447 175.317 174.900 -0.050 0.000 0.991 252 G CA 0.556 45.627 45.100 -0.049 0.000 0.689 252 G HN 0.699 nan 8.290 nan 0.000 0.522 253 L N 0.707 121.902 121.223 -0.048 0.000 2.141 253 L HA 0.408 4.749 4.340 0.002 0.000 0.209 253 L C 1.487 178.323 176.870 -0.056 0.000 1.094 253 L CA 2.057 56.867 54.840 -0.048 0.000 0.763 253 L CB -0.099 41.933 42.059 -0.046 0.000 0.908 253 L HN 0.719 nan 8.230 nan 0.000 0.437 254 I N -5.678 114.855 120.570 -0.061 0.000 2.892 254 I HA 0.391 4.562 4.170 0.002 0.000 0.306 254 I C 0.620 176.680 176.117 -0.095 0.000 1.078 254 I CA -0.532 60.727 61.300 -0.068 0.000 1.032 254 I CB 1.877 39.841 38.000 -0.061 0.000 1.229 254 I HN -0.297 nan 8.210 nan 0.000 0.435 255 S N 0.710 116.334 115.700 -0.128 0.000 2.470 255 S HA 0.212 4.683 4.470 0.002 0.000 0.222 255 S C 0.108 174.407 174.600 -0.502 0.000 1.024 255 S CA 0.405 58.428 58.200 -0.294 0.000 0.931 255 S CB -0.216 62.793 63.200 -0.319 0.000 0.791 255 S HN 0.599 nan 8.310 nan 0.000 0.513 256 H N -0.362 118.693 119.070 -0.026 0.000 2.759 256 H HA 0.556 5.113 4.556 0.002 0.000 0.354 256 H C -1.171 174.137 175.328 -0.033 0.000 1.074 256 H CA -0.395 55.637 56.048 -0.028 0.000 1.226 256 H CB 1.597 31.340 29.762 -0.031 0.000 1.648 256 H HN 0.015 nan 8.280 nan 0.000 0.529 257 V N 4.843 124.811 119.914 0.090 0.000 2.864 257 V HA 0.674 4.795 4.120 0.002 0.000 0.314 257 V C -1.491 174.624 176.094 0.034 0.000 1.073 257 V CA -0.667 61.656 62.300 0.038 0.000 0.956 257 V CB 1.940 33.770 31.823 0.011 0.000 1.023 257 V HN 0.578 nan 8.190 nan 0.000 0.435 258 L N 2.781 124.013 121.223 0.016 0.000 2.582 258 L HA 0.717 5.058 4.340 0.002 0.000 0.257 258 L C -0.709 176.164 176.870 0.005 0.000 0.974 258 L CA -0.893 53.951 54.840 0.008 0.000 0.851 258 L CB 1.285 43.344 42.059 -0.000 0.000 1.424 258 L HN 0.412 nan 8.230 nan 0.000 0.412 259 E N 1.059 121.261 120.200 0.003 0.000 2.413 259 E HA 0.155 4.506 4.350 0.002 0.000 0.263 259 E C -0.410 176.194 176.600 0.006 0.000 1.015 259 E CA -0.057 56.346 56.400 0.004 0.000 0.916 259 E CB 0.799 30.501 29.700 0.003 0.000 0.947 259 E HN 0.677 nan 8.360 nan 0.000 0.440 260 Q N 2.417 122.222 119.800 0.008 0.000 2.352 260 Q HA 0.049 4.390 4.340 0.002 0.000 0.260 260 Q C -0.449 175.559 176.000 0.012 0.000 0.976 260 Q CA -0.164 55.646 55.803 0.013 0.000 0.881 260 Q CB 0.503 29.250 28.738 0.014 0.000 1.235 260 Q HN 0.490 nan 8.270 nan 0.000 0.419 261 N N 1.109 119.819 118.700 0.016 0.000 2.491 261 N HA 0.109 4.850 4.740 0.002 0.000 0.279 261 N C 0.110 175.629 175.510 0.015 0.000 1.236 261 N CA -0.287 52.772 53.050 0.014 0.000 0.982 261 N CB 0.372 38.869 38.487 0.017 0.000 1.194 261 N HN 0.621 nan 8.380 nan 0.000 0.582 262 Q N -1.070 118.737 119.800 0.013 0.000 2.291 262 Q HA -0.099 4.242 4.340 0.002 0.000 0.206 262 Q C 0.263 176.271 176.000 0.012 0.000 0.976 262 Q CA 1.254 57.063 55.803 0.011 0.000 0.875 262 Q CB -0.083 28.661 28.738 0.009 0.000 0.927 262 Q HN 0.625 nan 8.270 nan 0.000 0.450 263 E N -0.832 119.378 120.200 0.016 0.000 2.442 263 E HA 0.074 4.425 4.350 0.002 0.000 0.195 263 E C 0.889 177.500 176.600 0.017 0.000 1.030 263 E CA 0.567 56.977 56.400 0.016 0.000 0.869 263 E CB 0.391 30.103 29.700 0.020 0.000 0.857 263 E HN 0.414 nan 8.360 nan 0.000 0.505 264 G N 2.097 110.910 108.800 0.022 0.000 2.160 264 G HA2 -0.283 3.678 3.960 0.002 0.000 0.251 264 G HA3 -0.283 3.678 3.960 0.002 0.000 0.251 264 G C 0.137 175.060 174.900 0.040 0.000 1.008 264 G CA 0.631 45.747 45.100 0.026 0.000 0.724 264 G HN 0.411 nan 8.290 nan 0.000 0.514 265 D N -1.430 119.003 120.400 0.055 0.000 2.650 265 D HA 0.556 5.197 4.640 0.002 0.000 0.265 265 D C 1.581 177.955 176.300 0.123 0.000 1.339 265 D CA 0.811 54.871 54.000 0.100 0.000 0.816 265 D CB -0.172 40.690 40.800 0.103 0.000 1.091 265 D HN 0.563 nan 8.370 nan 0.000 0.483 266 A N 0.989 123.851 122.820 0.070 0.000 1.908 266 A HA 0.013 4.334 4.320 0.002 0.000 0.218 266 A C 2.362 179.966 177.584 0.034 0.000 1.181 266 A CA 2.165 54.227 52.037 0.042 0.000 0.627 266 A CB -0.744 18.269 19.000 0.021 0.000 0.818 266 A HN 0.415 nan 8.150 nan 0.000 0.445 267 A N -1.272 121.578 122.820 0.050 0.000 1.858 267 A HA -0.145 4.176 4.320 0.002 0.000 0.216 267 A C 2.168 179.781 177.584 0.047 0.000 1.190 267 A CA 1.786 53.843 52.037 0.034 0.000 0.617 267 A CB -1.038 17.982 19.000 0.033 0.000 0.827 267 A HN 0.825 nan 8.150 nan 0.000 0.443 268 Y N 0.745 121.043 120.300 -0.003 0.000 2.151 268 Y HA -0.263 4.288 4.550 0.002 0.000 0.284 268 Y C 2.492 178.378 175.900 -0.022 0.000 1.166 268 Y CA 2.208 60.308 58.100 -0.001 0.000 1.163 268 Y CB -0.209 38.259 38.460 0.013 0.000 0.974 268 Y HN 0.184 nan 8.280 nan 0.000 0.511 269 R N 0.360 120.821 120.500 -0.066 0.000 2.091 269 R HA -0.181 4.160 4.340 0.002 0.000 0.238 269 R C 2.191 178.362 176.300 -0.214 0.000 1.136 269 R CA 1.744 57.750 56.100 -0.156 0.000 0.959 269 R CB -0.555 29.733 30.300 -0.020 0.000 0.856 269 R HN 0.252 nan 8.270 nan 0.000 0.437 270 K N 0.893 121.198 120.400 -0.159 0.000 2.062 270 K HA 0.018 4.339 4.320 0.002 0.000 0.205 270 K C 1.894 178.356 176.600 -0.231 0.000 1.051 270 K CA 1.505 57.682 56.287 -0.183 0.000 0.941 270 K CB -0.403 32.013 32.500 -0.142 0.000 0.719 270 K HN 0.099 nan 8.250 nan 0.000 0.440 271 A N 0.905 123.594 122.820 -0.218 0.000 1.908 271 A HA -0.147 4.174 4.320 0.002 0.000 0.218 271 A C 2.282 179.683 177.584 -0.305 0.000 1.181 271 A CA 1.707 53.613 52.037 -0.218 0.000 0.627 271 A CB -0.783 18.128 19.000 -0.148 0.000 0.818 271 A HN 0.342 nan 8.150 nan 0.000 0.445 272 L N -1.019 119.950 121.223 -0.425 0.000 2.017 272 L HA -0.214 4.127 4.340 0.002 0.000 0.208 272 L C 2.392 179.087 176.870 -0.292 0.000 1.073 272 L CA 1.942 56.550 54.840 -0.386 0.000 0.745 272 L CB -0.537 41.233 42.059 -0.480 0.000 0.894 272 L HN 0.425 nan 8.230 nan 0.000 0.432 273 D N -0.384 119.851 120.400 -0.274 0.000 2.123 273 D HA -0.226 4.416 4.640 0.002 0.000 0.196 273 D C 1.977 178.105 176.300 -0.287 0.000 0.992 273 D CA 0.929 54.789 54.000 -0.233 0.000 0.833 273 D CB 0.125 40.803 40.800 -0.204 0.000 0.954 273 D HN 0.069 nan 8.370 nan 0.000 0.455 274 L N 0.320 121.331 121.223 -0.354 0.000 2.027 274 L HA 0.075 4.416 4.340 0.002 0.000 0.206 274 L C 2.125 178.504 176.870 -0.818 0.000 1.074 274 L CA 1.947 56.484 54.840 -0.504 0.000 0.745 274 L CB -1.058 40.751 42.059 -0.418 0.000 0.898 274 L HN 0.044 nan 8.230 nan 0.000 0.433 275 A N -0.454 122.002 122.820 -0.607 0.000 1.940 275 A HA -0.244 4.077 4.320 0.002 0.000 0.219 275 A C 2.403 179.783 177.584 -0.341 0.000 1.176 275 A CA 1.854 53.587 52.037 -0.506 0.000 0.631 275 A CB -0.613 18.256 19.000 -0.218 0.000 0.814 275 A HN 0.514 nan 8.150 nan 0.000 0.446 276 R N -0.892 119.449 120.500 -0.266 0.000 2.189 276 R HA -0.082 4.259 4.340 0.002 0.000 0.223 276 R C 2.003 178.233 176.300 -0.117 0.000 1.092 276 R CA 1.151 57.165 56.100 -0.143 0.000 0.989 276 R CB -0.159 30.069 30.300 -0.122 0.000 0.876 276 R HN 0.755 nan 8.270 nan 0.000 0.457 277 E N 0.047 120.113 120.200 -0.223 0.000 2.274 277 E HA -0.095 4.256 4.350 0.002 0.000 0.194 277 E C 1.191 177.871 176.600 0.133 0.000 0.996 277 E CA 0.707 57.049 56.400 -0.097 0.000 0.840 277 E CB 0.138 29.739 29.700 -0.165 0.000 0.772 277 E HN 0.369 nan 8.360 nan 0.000 0.491 278 F N -0.555 119.396 119.950 0.002 0.000 2.387 278 F HA -0.068 4.460 4.527 0.002 0.000 0.294 278 F C 1.950 177.763 175.800 0.022 0.000 1.093 278 F CA -0.659 57.348 58.000 0.011 0.000 1.420 278 F CB 0.128 39.130 39.000 0.004 0.000 1.086 278 F HN 0.056 nan 8.300 nan 0.000 0.531 279 L N 1.313 122.654 121.223 0.196 0.000 2.064 279 L HA -0.192 4.149 4.340 0.002 0.000 0.216 279 L C -0.614 176.333 176.870 0.128 0.000 1.077 279 L CA 2.219 57.135 54.840 0.127 0.000 0.766 279 L CB -2.107 39.992 42.059 0.067 0.000 0.890 279 L HN -0.026 nan 8.230 nan 0.000 0.435 280 P HA -0.075 nan 4.420 nan 0.000 0.226 280 P C 0.328 177.769 177.300 0.234 0.000 1.153 280 P CA 0.418 63.599 63.100 0.135 0.000 0.777 280 P CB 0.107 31.865 31.700 0.097 0.000 0.794 281 Q N -0.128 119.795 119.800 0.204 0.000 2.368 281 Q HA 0.458 4.799 4.340 0.002 0.000 0.237 281 Q C 0.951 177.009 176.000 0.097 0.000 0.987 281 Q CA 0.048 55.956 55.803 0.175 0.000 0.896 281 Q CB -0.331 28.447 28.738 0.065 0.000 1.241 281 Q HN 0.017 nan 8.270 nan 0.000 0.485 282 G N 1.881 110.526 108.800 -0.257 0.000 2.299 282 G HA2 0.151 4.112 3.960 0.002 0.000 0.256 282 G HA3 0.151 4.112 3.960 0.002 0.000 0.256 282 G C -1.802 172.964 174.900 -0.223 0.000 1.259 282 G CA -0.888 43.871 45.100 -0.569 0.000 0.943 282 G HN 0.490 nan 8.290 nan 0.000 0.479 283 P HA -0.123 nan 4.420 nan 0.000 0.215 283 P C 2.010 179.261 177.300 -0.082 0.000 1.153 283 P CA 0.417 63.483 63.100 -0.056 0.000 0.853 283 P CB 0.249 31.945 31.700 -0.007 0.000 0.788 284 V N -0.189 119.658 119.914 -0.112 0.000 2.453 284 V HA -0.174 3.947 4.120 0.002 0.000 0.247 284 V C 2.416 178.435 176.094 -0.126 0.000 1.048 284 V CA 2.036 64.273 62.300 -0.105 0.000 1.049 284 V CB -1.683 30.076 31.823 -0.107 0.000 0.672 284 V HN 0.090 nan 8.190 nan 0.000 0.457 285 A N -0.430 122.287 122.820 -0.171 0.000 1.898 285 A HA -0.157 4.164 4.320 0.002 0.000 0.216 285 A C 2.237 179.742 177.584 -0.131 0.000 1.181 285 A CA 1.636 53.570 52.037 -0.172 0.000 0.620 285 A CB -0.414 18.455 19.000 -0.218 0.000 0.819 285 A HN 0.373 nan 8.150 nan 0.000 0.442 286 M N -0.344 119.181 119.600 -0.125 0.000 2.117 286 M HA -0.123 4.358 4.480 0.002 0.000 0.262 286 M C 2.223 178.466 176.300 -0.096 0.000 1.065 286 M CA 1.484 56.715 55.300 -0.114 0.000 1.114 286 M CB -1.114 31.426 32.600 -0.099 0.000 1.361 286 M HN 0.428 nan 8.290 nan 0.000 0.408 287 R N -0.022 120.431 120.500 -0.078 0.000 2.066 287 R HA -0.077 4.264 4.340 0.002 0.000 0.232 287 R C 2.140 178.406 176.300 -0.056 0.000 1.131 287 R CA 1.709 57.773 56.100 -0.059 0.000 0.955 287 R CB -0.737 29.536 30.300 -0.045 0.000 0.851 287 R HN 0.447 nan 8.270 nan 0.000 0.432 288 V N -1.785 118.092 119.914 -0.062 0.000 2.970 288 V HA 0.058 4.179 4.120 0.002 0.000 0.260 288 V C 2.152 178.218 176.094 -0.047 0.000 1.100 288 V CA 1.444 63.713 62.300 -0.051 0.000 1.122 288 V CB -0.511 31.279 31.823 -0.055 0.000 0.721 288 V HN 0.203 nan 8.190 nan 0.000 0.483 289 A N 0.794 123.577 122.820 -0.062 0.000 1.897 289 A HA -0.123 4.198 4.320 0.002 0.000 0.215 289 A C 2.380 179.930 177.584 -0.056 0.000 1.181 289 A CA 1.923 53.926 52.037 -0.057 0.000 0.620 289 A CB -0.523 18.429 19.000 -0.079 0.000 0.821 289 A HN 0.570 nan 8.150 nan 0.000 0.443 290 K N -0.330 120.031 120.400 -0.065 0.000 2.097 290 K HA -0.019 4.302 4.320 0.002 0.000 0.205 290 K C 1.890 178.467 176.600 -0.039 0.000 1.050 290 K CA 1.017 57.270 56.287 -0.057 0.000 0.938 290 K CB -0.264 32.200 32.500 -0.059 0.000 0.718 290 K HN 0.462 nan 8.250 nan 0.000 0.442 291 L N 0.468 121.671 121.223 -0.034 0.000 1.994 291 L HA -0.198 4.144 4.340 0.002 0.000 0.208 291 L C 2.615 179.473 176.870 -0.020 0.000 1.071 291 L CA 1.436 56.262 54.840 -0.024 0.000 0.745 291 L CB -0.630 41.415 42.059 -0.022 0.000 0.892 291 L HN 0.324 nan 8.230 nan 0.000 0.431 292 A N 0.237 123.046 122.820 -0.019 0.000 1.892 292 A HA -0.246 4.075 4.320 0.002 0.000 0.218 292 A C 2.131 179.705 177.584 -0.016 0.000 1.188 292 A CA 1.949 53.979 52.037 -0.012 0.000 0.631 292 A CB -0.766 18.232 19.000 -0.004 0.000 0.822 292 A HN 0.407 nan 8.150 nan 0.000 0.447 293 I N -0.457 120.100 120.570 -0.023 0.000 2.163 293 I HA -0.238 3.933 4.170 0.002 0.000 0.240 293 I C 2.301 178.405 176.117 -0.022 0.000 1.081 293 I CA 1.350 62.635 61.300 -0.024 0.000 1.353 293 I CB -0.510 37.470 38.000 -0.033 0.000 1.054 293 I HN 0.275 nan 8.210 nan 0.000 0.407 294 N N 0.671 119.358 118.700 -0.022 0.000 2.084 294 N HA -0.195 4.546 4.740 0.002 0.000 0.190 294 N C 1.889 177.390 175.510 -0.015 0.000 1.030 294 N CA 1.396 54.435 53.050 -0.018 0.000 0.849 294 N CB -0.304 38.172 38.487 -0.018 0.000 1.012 294 N HN 0.425 nan 8.380 nan 0.000 0.423 295 Q N -0.518 119.274 119.800 -0.014 0.000 2.123 295 Q HA 0.032 4.373 4.340 0.002 0.000 0.199 295 Q C 2.057 178.051 176.000 -0.011 0.000 0.966 295 Q CA 1.174 56.970 55.803 -0.011 0.000 0.845 295 Q CB -0.221 28.511 28.738 -0.010 0.000 0.907 295 Q HN 0.410 nan 8.270 nan 0.000 0.439 296 G N 0.522 109.315 108.800 -0.012 0.000 2.432 296 G HA2 -0.202 3.759 3.960 0.002 0.000 0.219 296 G HA3 -0.202 3.759 3.960 0.002 0.000 0.219 296 G C 1.331 176.224 174.900 -0.012 0.000 1.135 296 G CA 0.424 45.517 45.100 -0.012 0.000 0.767 296 G HN 0.164 nan 8.290 nan 0.000 0.550 297 M N 0.680 120.271 119.600 -0.014 0.000 2.562 297 M HA 0.112 4.593 4.480 0.002 0.000 0.257 297 M C 1.480 177.772 176.300 -0.013 0.000 1.099 297 M CA 0.604 55.896 55.300 -0.014 0.000 1.099 297 M CB -0.197 32.393 32.600 -0.016 0.000 1.427 297 M HN 0.122 nan 8.290 nan 0.000 0.489 298 E N 0.662 120.855 120.200 -0.012 0.000 2.474 298 E HA 0.139 4.490 4.350 0.002 0.000 0.195 298 E C 0.655 177.249 176.600 -0.009 0.000 1.039 298 E CA 0.107 56.501 56.400 -0.010 0.000 0.881 298 E CB 0.291 29.985 29.700 -0.010 0.000 0.970 298 E HN 0.380 nan 8.360 nan 0.000 0.486 299 V N -2.060 117.849 119.914 -0.009 0.000 3.105 299 V HA 0.398 4.520 4.120 0.002 0.000 0.311 299 V C -0.170 175.918 176.094 -0.009 0.000 1.287 299 V CA -1.314 60.981 62.300 -0.009 0.000 1.066 299 V CB 1.629 33.448 31.823 -0.008 0.000 1.105 299 V HN -0.025 nan 8.190 nan 0.000 0.462 300 D N 0.176 120.571 120.400 -0.009 0.000 2.360 300 D HA 0.068 4.709 4.640 0.002 0.000 0.242 300 D C 1.024 177.317 176.300 -0.011 0.000 1.184 300 D CA -0.401 53.593 54.000 -0.009 0.000 0.930 300 D CB 1.747 42.542 40.800 -0.009 0.000 1.161 300 D HN 0.534 nan 8.370 nan 0.000 0.447 301 L N 1.968 123.185 121.223 -0.011 0.000 2.042 301 L HA -0.193 4.148 4.340 0.002 0.000 0.210 301 L C 2.236 179.098 176.870 -0.013 0.000 1.076 301 L CA 1.424 56.256 54.840 -0.013 0.000 0.749 301 L CB -0.503 41.548 42.059 -0.013 0.000 0.893 301 L HN 0.462 nan 8.230 nan 0.000 0.432 302 V N -0.734 119.173 119.914 -0.013 0.000 2.332 302 V HA -0.326 3.795 4.120 0.002 0.000 0.248 302 V C 2.456 178.543 176.094 -0.012 0.000 1.055 302 V CA 2.274 64.566 62.300 -0.013 0.000 1.038 302 V CB -1.096 30.720 31.823 -0.012 0.000 0.651 302 V HN 0.552 nan 8.190 nan 0.000 0.450 303 T N 0.260 114.808 114.554 -0.011 0.000 2.746 303 T HA -0.105 4.246 4.350 0.002 0.000 0.267 303 T C 1.940 176.635 174.700 -0.010 0.000 1.039 303 T CA 1.460 63.555 62.100 -0.009 0.000 1.142 303 T CB -0.699 68.164 68.868 -0.008 0.000 0.866 303 T HN 0.620 nan 8.240 nan 0.000 0.444 304 G N 1.481 110.274 108.800 -0.011 0.000 2.442 304 G HA2 -0.161 3.800 3.960 0.002 0.000 0.219 304 G HA3 -0.161 3.800 3.960 0.002 0.000 0.219 304 G C 1.475 176.369 174.900 -0.011 0.000 1.141 304 G CA 0.534 45.628 45.100 -0.011 0.000 0.763 304 G HN 0.446 nan 8.290 nan 0.000 0.554 305 L N 0.402 121.616 121.223 -0.015 0.000 2.093 305 L HA -0.024 4.317 4.340 0.002 0.000 0.208 305 L C 3.377 180.238 176.870 -0.016 0.000 1.085 305 L CA 0.928 55.757 54.840 -0.019 0.000 0.755 305 L CB -0.388 41.657 42.059 -0.023 0.000 0.904 305 L HN 0.317 nan 8.230 nan 0.000 0.435 306 A N 0.293 123.105 122.820 -0.012 0.000 1.930 306 A HA -0.137 4.184 4.320 0.002 0.000 0.217 306 A C 2.197 179.780 177.584 -0.002 0.000 1.175 306 A CA 1.233 53.265 52.037 -0.008 0.000 0.627 306 A CB -0.541 18.454 19.000 -0.008 0.000 0.815 306 A HN 0.337 nan 8.150 nan 0.000 0.443 307 I N -0.548 120.021 120.570 -0.002 0.000 2.286 307 I HA -0.249 3.922 4.170 0.002 0.000 0.248 307 I C 2.553 178.676 176.117 0.010 0.000 1.115 307 I CA 1.747 63.048 61.300 0.002 0.000 1.392 307 I CB -0.295 37.703 38.000 -0.003 0.000 1.065 307 I HN 0.550 nan 8.210 nan 0.000 0.418 308 E N 1.225 121.430 120.200 0.008 0.000 2.077 308 E HA -0.294 4.057 4.350 0.002 0.000 0.193 308 E C 2.106 178.736 176.600 0.050 0.000 0.989 308 E CA 1.349 57.764 56.400 0.023 0.000 0.800 308 E CB -0.014 29.689 29.700 0.006 0.000 0.746 308 E HN 0.453 nan 8.360 nan 0.000 0.452 309 E N -0.172 120.042 120.200 0.023 0.000 2.085 309 E HA -0.222 4.129 4.350 0.002 0.000 0.194 309 E C 1.895 178.537 176.600 0.071 0.000 0.994 309 E CA 1.089 57.506 56.400 0.029 0.000 0.801 309 E CB -0.125 29.573 29.700 -0.005 0.000 0.743 309 E HN 0.353 nan 8.360 nan 0.000 0.453 310 A N 0.264 123.111 122.820 0.044 0.000 1.898 310 A HA -0.160 4.161 4.320 0.002 0.000 0.216 310 A C 2.464 180.073 177.584 0.042 0.000 1.181 310 A CA 1.250 53.309 52.037 0.037 0.000 0.620 310 A CB -0.804 18.207 19.000 0.017 0.000 0.819 310 A HN 0.499 nan 8.150 nan 0.000 0.442 311 C N -2.320 117.005 119.300 0.042 0.000 2.429 311 C HA -0.099 4.362 4.460 0.002 0.000 0.277 311 C C 2.481 177.491 174.990 0.032 0.000 1.262 311 C CA 1.047 60.079 59.018 0.024 0.000 1.733 311 C CB -1.570 26.180 27.740 0.018 0.000 2.010 311 C HN 0.713 nan 8.230 nan 0.000 0.483 312 Y N 2.042 122.322 120.300 -0.035 0.000 2.165 312 Y HA -0.185 4.366 4.550 0.002 0.000 0.286 312 Y C 2.498 178.378 175.900 -0.034 0.000 1.155 312 Y CA 1.657 59.735 58.100 -0.037 0.000 1.164 312 Y CB -0.508 37.932 38.460 -0.034 0.000 0.978 312 Y HN 0.253 nan 8.280 nan 0.000 0.513 313 A N 0.024 122.929 122.820 0.142 0.000 1.948 313 A HA -0.266 4.055 4.320 0.002 0.000 0.220 313 A C 2.035 179.604 177.584 -0.025 0.000 1.177 313 A CA 1.869 53.949 52.037 0.071 0.000 0.636 313 A CB -0.607 18.431 19.000 0.065 0.000 0.815 313 A HN 0.565 nan 8.150 nan 0.000 0.449 314 Q N -0.384 119.387 119.800 -0.047 0.000 2.226 314 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 314 Q C 2.204 178.136 176.000 -0.113 0.000 0.975 314 Q CA 2.009 57.772 55.803 -0.067 0.000 0.866 314 Q CB -1.049 27.653 28.738 -0.059 0.000 0.915 314 Q HN 0.910 nan 8.270 nan 0.000 0.440 315 T N -2.389 112.047 114.554 -0.196 0.000 3.043 315 T HA 0.097 4.448 4.350 0.002 0.000 0.263 315 T C 2.000 176.570 174.700 -0.217 0.000 1.094 315 T CA 0.054 62.007 62.100 -0.246 0.000 1.127 315 T CB -0.185 68.450 68.868 -0.389 0.000 0.905 315 T HN 0.117 nan 8.240 nan 0.000 0.490 316 I N 2.497 122.953 120.570 -0.190 0.000 2.127 316 I HA -0.054 4.118 4.170 0.002 0.000 0.241 316 I C -0.317 175.766 176.117 -0.057 0.000 1.075 316 I CA 1.273 62.511 61.300 -0.102 0.000 1.334 316 I CB -1.177 36.810 38.000 -0.021 0.000 1.040 316 I HN 0.269 nan 8.210 nan 0.000 0.405 317 P HA 0.019 nan 4.420 nan 0.000 0.255 317 P C 0.208 177.490 177.300 -0.029 0.000 1.301 317 P CA 0.482 63.566 63.100 -0.027 0.000 0.817 317 P CB -0.633 31.057 31.700 -0.018 0.000 1.259 318 T N -2.648 111.877 114.554 -0.048 0.000 2.910 318 T HA 0.286 4.637 4.350 0.002 0.000 0.293 318 T C 1.154 175.844 174.700 -0.017 0.000 1.015 318 T CA -0.496 61.580 62.100 -0.040 0.000 1.094 318 T CB 1.554 70.379 68.868 -0.072 0.000 0.968 318 T HN -0.280 nan 8.240 nan 0.000 0.521 319 K N 0.934 121.337 120.400 0.005 0.000 2.148 319 K HA -0.015 4.306 4.320 0.002 0.000 0.204 319 K C 1.782 178.421 176.600 0.064 0.000 1.050 319 K CA 1.112 57.417 56.287 0.031 0.000 0.942 319 K CB -0.309 32.213 32.500 0.037 0.000 0.724 319 K HN 0.597 nan 8.250 nan 0.000 0.446 320 D N 0.103 120.540 120.400 0.061 0.000 2.144 320 D HA -0.152 4.489 4.640 0.002 0.000 0.199 320 D C 1.853 178.205 176.300 0.086 0.000 0.984 320 D CA 0.866 54.945 54.000 0.131 0.000 0.834 320 D CB -0.047 40.711 40.800 -0.070 0.000 0.955 320 D HN 0.168 nan 8.370 nan 0.000 0.465 321 R N 0.405 120.894 120.500 -0.019 0.000 2.081 321 R HA -0.055 4.286 4.340 0.002 0.000 0.235 321 R C 2.309 178.638 176.300 0.048 0.000 1.131 321 R CA 0.785 56.870 56.100 -0.026 0.000 0.960 321 R CB -0.188 30.068 30.300 -0.073 0.000 0.856 321 R HN 0.183 nan 8.270 nan 0.000 0.436 322 L N 0.331 121.587 121.223 0.054 0.000 2.156 322 L HA -0.104 4.238 4.340 0.002 0.000 0.208 322 L C 2.451 179.378 176.870 0.095 0.000 1.095 322 L CA 1.173 56.051 54.840 0.063 0.000 0.770 322 L CB -0.462 41.624 42.059 0.046 0.000 0.914 322 L HN 0.263 nan 8.230 nan 0.000 0.439 323 E N 0.979 121.259 120.200 0.133 0.000 2.110 323 E HA -0.146 4.205 4.350 0.002 0.000 0.193 323 E C 2.084 178.782 176.600 0.163 0.000 0.988 323 E CA 1.456 57.935 56.400 0.130 0.000 0.804 323 E CB -0.328 29.462 29.700 0.149 0.000 0.745 323 E HN 0.304 nan 8.360 nan 0.000 0.458 324 G N 0.989 109.966 108.800 0.295 0.000 2.446 324 G HA2 -0.239 3.722 3.960 0.002 0.000 0.217 324 G HA3 -0.239 3.722 3.960 0.002 0.000 0.217 324 G C 1.617 176.630 174.900 0.188 0.000 1.168 324 G CA 1.071 46.347 45.100 0.294 0.000 0.771 324 G HN 0.319 nan 8.290 nan 0.000 0.551 325 L N -0.121 121.187 121.223 0.143 0.000 2.046 325 L HA 0.021 4.362 4.340 0.002 0.000 0.208 325 L C 2.808 179.783 176.870 0.175 0.000 1.077 325 L CA 0.441 55.370 54.840 0.149 0.000 0.747 325 L CB -0.465 41.652 42.059 0.098 0.000 0.896 325 L HN 0.184 nan 8.230 nan 0.000 0.432 326 L N -0.052 121.241 121.223 0.118 0.000 2.012 326 L HA -0.243 4.098 4.340 0.002 0.000 0.210 326 L C 2.797 179.710 176.870 0.070 0.000 1.073 326 L CA 1.603 56.492 54.840 0.080 0.000 0.748 326 L CB -0.324 41.766 42.059 0.051 0.000 0.891 326 L HN 0.274 nan 8.230 nan 0.000 0.431 327 A N -0.604 122.258 122.820 0.071 0.000 1.933 327 A HA -0.305 4.016 4.320 0.002 0.000 0.218 327 A C 2.079 179.709 177.584 0.077 0.000 1.175 327 A CA 1.728 53.790 52.037 0.040 0.000 0.628 327 A CB -0.930 18.071 19.000 0.002 0.000 0.814 327 A HN 0.562 nan 8.150 nan 0.000 0.444 328 F N 0.598 120.555 119.950 0.011 0.000 2.234 328 F HA -0.078 4.450 4.527 0.002 0.000 0.299 328 F C 2.069 177.875 175.800 0.011 0.000 1.087 328 F CA 1.997 60.006 58.000 0.016 0.000 1.340 328 F CB -0.055 38.962 39.000 0.029 0.000 1.031 328 F HN 0.222 nan 8.300 nan 0.000 0.500 329 K N 0.444 120.824 120.400 -0.033 0.000 2.116 329 K HA -0.107 4.214 4.320 0.002 0.000 0.203 329 K C 1.424 177.940 176.600 -0.141 0.000 1.052 329 K CA 1.580 57.798 56.287 -0.116 0.000 0.952 329 K CB -0.173 32.343 32.500 0.026 0.000 0.729 329 K HN 0.360 nan 8.250 nan 0.000 0.446 330 E N 0.744 120.893 120.200 -0.086 0.000 2.476 330 E HA 0.006 4.357 4.350 0.002 0.000 0.191 330 E C -0.743 175.801 176.600 -0.094 0.000 1.064 330 E CA -0.030 56.325 56.400 -0.075 0.000 0.866 330 E CB 0.274 29.950 29.700 -0.041 0.000 0.952 330 E HN 0.161 nan 8.360 nan 0.000 0.492 331 K N 1.325 121.639 120.400 -0.144 0.000 3.451 331 K HA -0.259 4.062 4.320 0.002 0.000 0.273 331 K C -0.305 176.252 176.600 -0.072 0.000 0.944 331 K CA 0.657 56.864 56.287 -0.134 0.000 0.734 331 K CB -1.439 30.977 32.500 -0.140 0.000 1.437 331 K HN 0.319 nan 8.250 nan 0.000 0.454 332 R N -1.837 118.633 120.500 -0.051 0.000 2.855 332 R HA 0.645 4.986 4.340 0.002 0.000 0.266 332 R C -3.154 173.126 176.300 -0.034 0.000 1.034 332 R CA -2.331 53.745 56.100 -0.039 0.000 0.944 332 R CB 0.979 31.254 30.300 -0.042 0.000 1.219 332 R HN -0.241 nan 8.270 nan 0.000 0.474 333 P HA 0.283 nan 4.420 nan 0.000 0.276 333 P C -2.477 174.752 177.300 -0.119 0.000 1.235 333 P CA -1.215 61.852 63.100 -0.056 0.000 0.772 333 P CB 0.387 32.059 31.700 -0.046 0.000 0.871 334 P HA 0.225 nan 4.420 nan 0.000 0.271 334 P C -0.508 176.489 177.300 -0.505 0.000 1.216 334 P CA -0.048 62.784 63.100 -0.445 0.000 0.776 334 P CB 0.694 31.950 31.700 -0.739 0.000 0.881 335 R N 2.823 123.046 120.500 -0.462 0.000 2.396 335 R HA 0.316 4.657 4.340 0.002 0.000 0.292 335 R C -0.534 175.622 176.300 -0.239 0.000 1.240 335 R CA -0.412 55.526 56.100 -0.271 0.000 1.270 335 R CB 0.306 30.529 30.300 -0.129 0.000 1.108 335 R HN 0.553 nan 8.270 nan 0.000 0.573 336 Y N 1.047 121.355 120.300 0.013 0.000 2.301 336 Y HA 0.160 4.711 4.550 0.002 0.000 0.325 336 Y C 1.389 177.294 175.900 0.008 0.000 1.203 336 Y CA -0.379 57.726 58.100 0.008 0.000 1.255 336 Y CB 1.478 39.942 38.460 0.006 0.000 1.232 336 Y HN 0.233 nan 8.280 nan 0.000 0.501 337 K N 1.133 121.647 120.400 0.191 0.000 2.402 337 K HA 0.222 4.543 4.320 0.002 0.000 0.204 337 K C 0.660 177.304 176.600 0.073 0.000 1.056 337 K CA 0.413 56.760 56.287 0.101 0.000 1.069 337 K CB 1.095 33.637 32.500 0.069 0.000 0.888 337 K HN 1.014 nan 8.250 nan 0.000 0.546 338 G N 2.900 111.742 108.800 0.069 0.000 2.212 338 G HA2 -0.267 3.694 3.960 0.002 0.000 0.255 338 G HA3 -0.267 3.694 3.960 0.002 0.000 0.255 338 G C -0.349 174.552 174.900 0.003 0.000 1.062 338 G CA 0.742 45.852 45.100 0.018 0.000 0.815 338 G HN 0.481 nan 8.290 nan 0.000 0.497 339 E N 0.000 120.204 120.200 0.007 0.000 2.725 339 E HA 0.000 4.351 4.350 0.002 0.000 0.291 339 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 339 E CB 0.000 29.707 29.700 0.011 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440