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 2vs5_1_A DATA FIRST_RESID 83 DATA SEQUENCE LKLSDWFNPF KRPEVVTMTK WKAPVVWEGT YNRAVLDNYY AKQKITVGLT DATA SEQUENCE VFAVGRYIEH YLEEFLTSAN KHFMVGHPVI FYIMVDDVSR MPLIELGPLR DATA SEQUENCE SFKVFKIKPE KRWQDISMMR MKTIGEHIVA HIQHEVDFLF CMDVDQVFQD DATA SEQUENCE KFGVETLGES VAQLQAWWYK ADPNDFTYER RKESAAYIPF GEGDFYYHAA DATA SEQUENCE IFGGTPTQVL NITQECFKGI LKDKKNDIEA QWHDQSHLNK YFLLNKPTKI DATA SEQUENCE LSPEYCWDYH IGLPADIKLV KMSWQTKEYN VVR 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 83 L HA 0.000 nan 4.340 nan 0.000 0.249 83 L C 0.000 176.835 176.870 -0.058 0.000 1.165 83 L CA 0.000 54.669 54.840 -0.285 0.000 0.813 83 L CB 0.000 41.584 42.059 -0.792 0.000 0.961 84 K N 3.216 123.623 120.400 0.011 0.000 2.123 84 K HA 0.436 4.766 4.320 0.016 0.000 0.259 84 K C 0.533 177.219 176.600 0.144 0.000 0.960 84 K CA -0.851 55.479 56.287 0.071 0.000 0.872 84 K CB 1.904 34.431 32.500 0.044 0.000 1.079 84 K HN 0.623 nan 8.250 nan 0.000 0.440 85 L N 2.463 123.753 121.223 0.111 0.000 2.079 85 L HA -0.207 4.143 4.340 0.016 0.000 0.210 85 L C 1.891 178.623 176.870 -0.230 0.000 1.081 85 L CA 2.111 56.945 54.840 -0.010 0.000 0.752 85 L CB -0.613 41.435 42.059 -0.018 0.000 0.896 85 L HN 0.815 nan 8.230 nan 0.000 0.433 86 S N -2.142 113.517 115.700 -0.068 0.000 2.507 86 S HA -0.118 4.361 4.470 0.016 0.000 0.235 86 S C 1.536 176.111 174.600 -0.040 0.000 0.988 86 S CA 0.844 59.009 58.200 -0.060 0.000 0.944 86 S CB -0.640 62.558 63.200 -0.004 0.000 0.762 86 S HN 0.492 nan 8.310 nan 0.000 0.526 87 D N 0.957 121.369 120.400 0.019 0.000 2.269 87 D HA -0.002 4.647 4.640 0.016 0.000 0.208 87 D C 1.445 177.859 176.300 0.191 0.000 0.963 87 D CA 1.000 55.058 54.000 0.097 0.000 0.864 87 D CB -0.087 40.782 40.800 0.115 0.000 0.936 87 D HN 0.880 nan 8.370 nan 0.000 0.505 88 W N -1.438 119.915 121.300 0.088 0.000 2.199 88 W HA 0.288 4.962 4.660 0.023 0.000 0.264 88 W C -0.639 176.027 176.519 0.245 0.000 0.923 88 W CA -0.486 56.941 57.345 0.137 0.000 1.221 88 W CB -0.141 29.393 29.460 0.123 0.000 0.974 88 W HN -0.263 nan 8.180 nan 0.000 0.562 89 F N 4.388 123.800 119.950 -0.897 0.000 2.449 89 F HA 0.508 5.046 4.527 0.017 0.000 0.342 89 F C -0.785 174.784 175.800 -0.386 0.000 1.127 89 F CA -1.332 56.146 58.000 -0.870 0.000 0.975 89 F CB 1.132 39.180 39.000 -1.588 0.000 1.146 89 F HN -0.207 nan 8.300 nan 0.000 0.444 90 N N 8.286 126.563 118.700 -0.705 0.000 2.626 90 N HA 0.373 5.123 4.740 0.016 0.000 0.249 90 N C -2.183 172.886 175.510 -0.736 0.000 1.021 90 N CA -2.568 50.185 53.050 -0.496 0.000 0.886 90 N CB 1.628 39.997 38.487 -0.197 0.000 1.149 90 N HN 0.273 nan 8.380 nan 0.000 0.517 91 P HA -0.074 nan 4.420 nan 0.000 0.222 91 P C 0.922 177.895 177.300 -0.547 0.000 1.147 91 P CA 0.819 63.430 63.100 -0.814 0.000 0.790 91 P CB -0.019 31.273 31.700 -0.680 0.000 0.780 92 F N 0.501 120.289 119.950 -0.270 0.000 2.583 92 F HA -0.046 4.490 4.527 0.016 0.000 0.297 92 F C 2.173 177.869 175.800 -0.174 0.000 1.131 92 F CA 0.838 58.728 58.000 -0.183 0.000 1.467 92 F CB -0.602 38.309 39.000 -0.148 0.000 1.097 92 F HN -0.160 nan 8.300 nan 0.000 0.586 93 K N 0.032 120.380 120.400 -0.087 0.000 2.418 93 K HA 0.099 4.428 4.320 0.016 0.000 0.195 93 K C 0.370 176.894 176.600 -0.127 0.000 1.035 93 K CA 0.499 56.727 56.287 -0.097 0.000 1.003 93 K CB 0.199 32.626 32.500 -0.123 0.000 0.793 93 K HN 0.066 nan 8.250 nan 0.000 0.494 94 R N 0.738 121.131 120.500 -0.178 0.000 2.644 94 R HA 0.163 4.513 4.340 0.016 0.000 0.271 94 R C -2.147 174.004 176.300 -0.249 0.000 1.687 94 R CA -1.468 54.497 56.100 -0.225 0.000 1.655 94 R CB 0.835 30.973 30.300 -0.270 0.000 1.285 94 R HN -0.048 nan 8.270 nan 0.000 0.643 95 P HA -0.120 nan 4.420 nan 0.000 0.226 95 P C 0.736 177.941 177.300 -0.158 0.000 1.153 95 P CA 0.943 63.952 63.100 -0.152 0.000 0.777 95 P CB 0.510 32.162 31.700 -0.081 0.000 0.794 96 E N 0.995 121.080 120.200 -0.192 0.000 2.489 96 E HA 0.054 4.413 4.350 0.016 0.000 0.193 96 E C 0.562 177.023 176.600 -0.232 0.000 1.057 96 E CA 0.040 56.333 56.400 -0.179 0.000 0.866 96 E CB -0.496 29.110 29.700 -0.158 0.000 0.916 96 E HN 0.166 nan 8.360 nan 0.000 0.500 97 V N -2.678 117.026 119.914 -0.351 0.000 3.141 97 V HA 0.542 4.671 4.120 0.016 0.000 0.312 97 V C 0.045 176.015 176.094 -0.206 0.000 1.157 97 V CA -1.298 60.752 62.300 -0.417 0.000 1.041 97 V CB 1.754 32.818 31.823 -1.265 0.000 1.071 97 V HN -0.167 nan 8.190 nan 0.000 0.441 98 V N 2.308 122.253 119.914 0.052 0.000 2.470 98 V HA 0.299 4.429 4.120 0.016 0.000 0.276 98 V C 1.497 177.740 176.094 0.248 0.000 1.040 98 V CA 0.954 63.365 62.300 0.185 0.000 1.008 98 V CB 0.509 32.551 31.823 0.365 0.000 0.990 98 V HN 1.218 nan 8.190 nan 0.000 0.477 99 T N 1.329 115.967 114.554 0.140 0.000 2.985 99 T HA 0.388 4.748 4.350 0.016 0.000 0.254 99 T C 0.320 175.154 174.700 0.223 0.000 1.021 99 T CA -0.131 62.119 62.100 0.250 0.000 0.957 99 T CB 0.417 69.344 68.868 0.098 0.000 1.047 99 T HN 0.317 nan 8.240 nan 0.000 0.511 100 M N 2.952 122.602 119.600 0.083 0.000 2.378 100 M HA 0.397 4.886 4.480 0.016 0.000 0.289 100 M C -0.412 175.837 176.300 -0.085 0.000 1.136 100 M CA -0.479 54.809 55.300 -0.019 0.000 0.917 100 M CB 2.172 34.763 32.600 -0.016 0.000 1.669 100 M HN 0.318 nan 8.290 nan 0.000 0.461 101 T N -1.081 113.299 114.554 -0.290 0.000 2.824 101 T HA 0.381 4.741 4.350 0.016 0.000 0.277 101 T C 1.101 175.592 174.700 -0.350 0.000 0.975 101 T CA -0.624 61.202 62.100 -0.457 0.000 0.966 101 T CB 1.026 69.033 68.868 -1.435 0.000 1.054 101 T HN 0.825 nan 8.240 nan 0.000 0.533 102 K N -0.531 119.765 120.400 -0.173 0.000 2.362 102 K HA -0.059 4.271 4.320 0.016 0.000 0.200 102 K C 1.077 177.773 176.600 0.161 0.000 1.046 102 K CA 0.904 57.232 56.287 0.069 0.000 0.952 102 K CB -0.414 32.212 32.500 0.210 0.000 0.753 102 K HN 0.885 nan 8.250 nan 0.000 0.466 103 W N 0.838 122.211 121.300 0.121 0.000 3.151 103 W HA 0.493 5.161 4.660 0.014 0.000 0.424 103 W C -0.760 175.810 176.519 0.085 0.000 1.012 103 W CA -1.096 56.306 57.345 0.095 0.000 2.018 103 W CB 0.452 29.971 29.460 0.098 0.000 1.087 103 W HN -0.140 nan 8.180 nan 0.000 0.740 104 K N -0.011 120.310 120.400 -0.131 0.000 3.160 104 K HA -0.210 4.119 4.320 0.016 0.000 0.280 104 K C 0.185 176.691 176.600 -0.156 0.000 1.154 104 K CA 1.206 57.429 56.287 -0.107 0.000 0.822 104 K CB -2.024 30.486 32.500 0.018 0.000 1.239 104 K HN 0.481 nan 8.250 nan 0.000 0.489 105 A N 0.894 123.484 122.820 -0.383 0.000 2.309 105 A HA 0.574 4.904 4.320 0.016 0.000 0.298 105 A C -2.111 175.312 177.584 -0.268 0.000 1.165 105 A CA -1.291 50.603 52.037 -0.238 0.000 0.821 105 A CB 0.453 19.345 19.000 -0.181 0.000 1.102 105 A HN 0.034 nan 8.150 nan 0.000 0.500 106 P HA 0.302 nan 4.420 nan 0.000 0.278 106 P C -0.809 176.327 177.300 -0.272 0.000 1.238 106 P CA -0.180 62.658 63.100 -0.437 0.000 0.794 106 P CB 1.347 32.431 31.700 -1.028 0.000 0.955 107 V N 3.809 123.670 119.914 -0.088 0.000 2.313 107 V HA 0.111 4.241 4.120 0.016 0.000 0.278 107 V C 0.449 176.658 176.094 0.191 0.000 1.017 107 V CA -0.750 61.553 62.300 0.004 0.000 0.823 107 V CB 1.468 33.366 31.823 0.126 0.000 1.010 107 V HN 0.264 nan 8.190 nan 0.000 0.443 108 V N 5.022 124.957 119.914 0.035 0.000 2.427 108 V HA 0.270 4.399 4.120 0.016 0.000 0.268 108 V C -0.400 175.818 176.094 0.206 0.000 1.046 108 V CA -0.254 62.194 62.300 0.246 0.000 0.970 108 V CB -0.002 31.883 31.823 0.102 0.000 1.001 108 V HN 0.834 nan 8.190 nan 0.000 0.476 109 W N 1.897 123.413 121.300 0.360 0.000 2.781 109 W HA 0.565 5.235 4.660 0.017 0.000 0.345 109 W C 0.218 176.907 176.519 0.283 0.000 1.085 109 W CA -1.021 56.474 57.345 0.250 0.000 1.198 109 W CB 1.054 30.577 29.460 0.104 0.000 1.423 109 W HN 0.485 nan 8.180 nan 0.000 0.532 110 E N 0.862 121.320 120.200 0.430 0.000 2.558 110 E HA 0.309 4.669 4.350 0.016 0.000 0.255 110 E C 1.074 177.718 176.600 0.073 0.000 0.968 110 E CA 2.055 58.604 56.400 0.248 0.000 0.939 110 E CB 0.192 29.957 29.700 0.108 0.000 0.921 110 E HN 0.684 nan 8.360 nan 0.000 0.477 111 G N 2.891 111.592 108.800 -0.166 0.000 2.232 111 G HA2 -0.315 3.654 3.960 0.016 0.000 0.226 111 G HA3 -0.315 3.654 3.960 0.016 0.000 0.226 111 G C 0.949 175.743 174.900 -0.178 0.000 0.996 111 G CA 0.745 45.736 45.100 -0.181 0.000 0.626 111 G HN 0.865 nan 8.290 nan 0.000 0.509 112 T N -1.621 112.887 114.554 -0.076 0.000 3.044 112 T HA 0.478 4.837 4.350 0.016 0.000 0.250 112 T C 0.831 175.571 174.700 0.067 0.000 1.081 112 T CA 0.991 63.031 62.100 -0.100 0.000 1.040 112 T CB -0.052 68.778 68.868 -0.062 0.000 0.962 112 T HN 1.293 nan 8.240 nan 0.000 0.506 113 Y N 0.184 120.645 120.300 0.268 0.000 2.446 113 Y HA 0.753 5.313 4.550 0.018 0.000 0.338 113 Y C -0.464 175.623 175.900 0.312 0.000 1.055 113 Y CA -2.352 56.016 58.100 0.447 0.000 1.101 113 Y CB 0.867 39.673 38.460 0.576 0.000 1.221 113 Y HN -0.152 nan 8.280 nan 0.000 0.460 114 N N 3.453 122.473 118.700 0.532 0.000 2.699 114 N HA 0.168 4.918 4.740 0.016 0.000 0.232 114 N C 0.620 176.380 175.510 0.418 0.000 1.027 114 N CA -0.299 52.959 53.050 0.347 0.000 0.920 114 N CB 0.589 39.237 38.487 0.270 0.000 1.148 114 N HN 0.991 nan 8.380 nan 0.000 0.509 115 R N 2.506 123.280 120.500 0.457 0.000 2.115 115 R HA -0.051 4.298 4.340 0.016 0.000 0.230 115 R C 1.570 178.010 176.300 0.233 0.000 1.111 115 R CA 1.505 57.810 56.100 0.341 0.000 0.976 115 R CB 0.105 30.612 30.300 0.343 0.000 0.870 115 R HN 0.545 nan 8.270 nan 0.000 0.445 116 A N 0.243 123.184 122.820 0.202 0.000 1.877 116 A HA -0.124 4.205 4.320 0.016 0.000 0.216 116 A C 2.215 179.895 177.584 0.160 0.000 1.186 116 A CA 1.613 53.744 52.037 0.155 0.000 0.620 116 A CB -0.613 18.460 19.000 0.121 0.000 0.822 116 A HN 0.212 nan 8.150 nan 0.000 0.443 117 V N 0.162 120.180 119.914 0.173 0.000 2.295 117 V HA -0.266 3.863 4.120 0.016 0.000 0.246 117 V C 2.585 178.779 176.094 0.167 0.000 1.049 117 V CA 2.041 64.439 62.300 0.164 0.000 1.024 117 V CB -0.724 31.210 31.823 0.185 0.000 0.648 117 V HN 0.569 nan 8.190 nan 0.000 0.447 118 L N -0.570 120.759 121.223 0.177 0.000 2.056 118 L HA -0.150 4.200 4.340 0.016 0.000 0.207 118 L C 2.417 179.468 176.870 0.302 0.000 1.078 118 L CA 1.498 56.442 54.840 0.172 0.000 0.749 118 L CB -0.808 41.310 42.059 0.098 0.000 0.901 118 L HN 0.322 nan 8.230 nan 0.000 0.433 119 D N 0.102 120.670 120.400 0.280 0.000 2.123 119 D HA -0.216 4.433 4.640 0.016 0.000 0.196 119 D C 1.877 178.357 176.300 0.300 0.000 0.992 119 D CA 1.501 55.718 54.000 0.361 0.000 0.833 119 D CB -0.216 40.735 40.800 0.251 0.000 0.954 119 D HN 0.288 nan 8.370 nan 0.000 0.455 120 N N -0.401 118.422 118.700 0.204 0.000 2.084 120 N HA -0.223 4.527 4.740 0.016 0.000 0.190 120 N C 1.873 177.475 175.510 0.153 0.000 1.030 120 N CA 1.045 54.187 53.050 0.153 0.000 0.849 120 N CB -0.384 38.179 38.487 0.126 0.000 1.012 120 N HN 0.157 nan 8.380 nan 0.000 0.423 121 Y N -0.090 120.214 120.300 0.007 0.000 2.097 121 Y HA -0.237 4.331 4.550 0.030 0.000 0.282 121 Y C 1.667 177.496 175.900 -0.118 0.000 1.152 121 Y CA 1.866 59.901 58.100 -0.108 0.000 1.136 121 Y CB -0.759 37.545 38.460 -0.261 0.000 0.975 121 Y HN 0.225 nan 8.280 nan 0.000 0.498 122 Y N -0.517 119.776 120.300 -0.013 0.000 2.314 122 Y HA -0.090 4.464 4.550 0.006 0.000 0.293 122 Y C 2.629 178.528 175.900 -0.002 0.000 1.129 122 Y CA 0.787 58.809 58.100 -0.131 0.000 1.201 122 Y CB -0.572 37.789 38.460 -0.165 0.000 0.999 122 Y HN 0.250 nan 8.280 nan 0.000 0.541 123 A N 0.542 123.542 122.820 0.300 0.000 1.933 123 A HA -0.201 4.129 4.320 0.016 0.000 0.218 123 A C 2.073 179.703 177.584 0.076 0.000 1.175 123 A CA 1.603 53.770 52.037 0.216 0.000 0.628 123 A CB -0.439 18.640 19.000 0.131 0.000 0.814 123 A HN 0.372 nan 8.150 nan 0.000 0.444 124 K N -0.391 120.017 120.400 0.014 0.000 2.280 124 K HA -0.131 4.199 4.320 0.016 0.000 0.202 124 K C 1.680 178.243 176.600 -0.061 0.000 1.047 124 K CA 1.363 57.632 56.287 -0.030 0.000 0.942 124 K CB -0.109 32.363 32.500 -0.047 0.000 0.739 124 K HN 0.631 nan 8.250 nan 0.000 0.457 125 Q N 0.471 120.213 119.800 -0.096 0.000 2.319 125 Q HA 0.071 4.421 4.340 0.016 0.000 0.202 125 Q C -0.645 175.358 176.000 0.005 0.000 0.896 125 Q CA -0.024 55.730 55.803 -0.081 0.000 0.942 125 Q CB 0.385 29.030 28.738 -0.155 0.000 1.083 125 Q HN 0.120 nan 8.270 nan 0.000 0.510 126 K N 1.581 122.007 120.400 0.043 0.000 3.653 126 K HA -0.183 4.146 4.320 0.016 0.000 0.275 126 K C -0.045 176.603 176.600 0.079 0.000 0.962 126 K CA 0.291 56.617 56.287 0.066 0.000 0.773 126 K CB -2.062 30.459 32.500 0.035 0.000 1.463 126 K HN 0.449 nan 8.250 nan 0.000 0.450 127 I N -2.666 117.975 120.570 0.117 0.000 2.886 127 I HA 0.363 4.543 4.170 0.016 0.000 0.299 127 I C 0.184 176.351 176.117 0.085 0.000 1.044 127 I CA -0.266 61.098 61.300 0.106 0.000 1.310 127 I CB 1.473 39.561 38.000 0.146 0.000 1.441 127 I HN -0.019 nan 8.210 nan 0.000 0.578 128 T N 3.964 118.562 114.554 0.075 0.000 2.848 128 T HA 0.549 4.909 4.350 0.016 0.000 0.285 128 T C -0.506 174.246 174.700 0.087 0.000 0.995 128 T CA -0.440 61.698 62.100 0.062 0.000 0.970 128 T CB 1.833 70.734 68.868 0.054 0.000 0.976 128 T HN 0.449 nan 8.240 nan 0.000 0.441 129 V N 2.268 122.228 119.914 0.076 0.000 2.513 129 V HA 0.821 4.951 4.120 0.016 0.000 0.299 129 V C 0.690 176.905 176.094 0.201 0.000 1.035 129 V CA -0.701 61.690 62.300 0.152 0.000 0.889 129 V CB 1.868 33.746 31.823 0.091 0.000 0.988 129 V HN 1.028 nan 8.190 nan 0.000 0.440 130 G N 2.824 111.798 108.800 0.290 0.000 2.441 130 G HA2 0.694 4.664 3.960 0.016 0.000 0.334 130 G HA3 0.694 4.664 3.960 0.016 0.000 0.334 130 G C -1.598 173.542 174.900 0.399 0.000 1.161 130 G CA -0.525 44.788 45.100 0.356 0.000 0.935 130 G HN 0.606 nan 8.290 nan 0.000 0.488 131 L N 1.260 122.696 121.223 0.355 0.000 2.482 131 L HA 0.591 4.941 4.340 0.016 0.000 0.269 131 L C 0.259 177.347 176.870 0.364 0.000 0.967 131 L CA -0.473 54.542 54.840 0.291 0.000 0.851 131 L CB 1.844 43.950 42.059 0.078 0.000 1.242 131 L HN 0.742 nan 8.230 nan 0.000 0.404 132 T N 1.793 116.509 114.554 0.270 0.000 2.907 132 T HA 0.797 5.157 4.350 0.016 0.000 0.284 132 T C -0.622 174.143 174.700 0.107 0.000 1.004 132 T CA -0.742 61.477 62.100 0.198 0.000 1.063 132 T CB 1.771 70.703 68.868 0.107 0.000 0.992 132 T HN 0.694 nan 8.240 nan 0.000 0.483 133 V N 3.078 122.995 119.914 0.005 0.000 2.817 133 V HA 0.638 4.768 4.120 0.016 0.000 0.303 133 V C -2.014 174.016 176.094 -0.107 0.000 1.151 133 V CA -1.072 61.180 62.300 -0.081 0.000 0.929 133 V CB 1.665 33.276 31.823 -0.353 0.000 1.030 133 V HN 0.909 nan 8.190 nan 0.000 0.427 134 F N 4.692 124.562 119.950 -0.135 0.000 2.443 134 F HA 0.875 5.411 4.527 0.016 0.000 0.335 134 F C 0.523 176.289 175.800 -0.055 0.000 1.104 134 F CA -0.305 57.653 58.000 -0.070 0.000 1.013 134 F CB 2.211 41.175 39.000 -0.059 0.000 1.136 134 F HN 0.678 nan 8.300 nan 0.000 0.470 135 A N 3.219 126.126 122.820 0.144 0.000 2.457 135 A HA 0.747 5.076 4.320 0.016 0.000 0.283 135 A C -1.636 176.026 177.584 0.130 0.000 1.166 135 A CA -0.563 51.564 52.037 0.149 0.000 0.740 135 A CB 0.686 19.754 19.000 0.113 0.000 1.181 135 A HN 0.512 nan 8.150 nan 0.000 0.446 136 V N 2.340 122.318 119.914 0.106 0.000 2.604 136 V HA 0.824 4.954 4.120 0.016 0.000 0.305 136 V C 1.064 177.204 176.094 0.078 0.000 1.043 136 V CA 0.668 63.010 62.300 0.071 0.000 0.888 136 V CB 0.990 32.835 31.823 0.037 0.000 0.995 136 V HN 2.180 nan 8.190 nan 0.000 0.429 137 G N 4.914 113.767 108.800 0.088 0.000 2.550 137 G HA2 -0.240 3.730 3.960 0.016 0.000 0.277 137 G HA3 -0.240 3.730 3.960 0.016 0.000 0.277 137 G C 0.705 175.697 174.900 0.154 0.000 1.190 137 G CA 0.411 45.575 45.100 0.107 0.000 0.971 137 G HN 0.606 nan 8.290 nan 0.000 0.559 138 R N -0.206 120.428 120.500 0.223 0.000 2.193 138 R HA 0.023 4.373 4.340 0.016 0.000 0.229 138 R C 2.301 178.788 176.300 0.312 0.000 1.110 138 R CA 1.876 58.113 56.100 0.229 0.000 0.988 138 R CB -1.007 29.490 30.300 0.329 0.000 0.871 138 R HN 0.726 nan 8.270 nan 0.000 0.458 139 Y N 0.526 120.924 120.300 0.162 0.000 2.315 139 Y HA -0.155 4.404 4.550 0.016 0.000 0.288 139 Y C 2.281 178.260 175.900 0.132 0.000 1.154 139 Y CA 0.452 58.695 58.100 0.239 0.000 1.229 139 Y CB -0.255 38.381 38.460 0.294 0.000 0.980 139 Y HN -0.047 nan 8.280 nan 0.000 0.540 140 I N 0.442 121.135 120.570 0.204 0.000 2.099 140 I HA -0.319 3.861 4.170 0.016 0.000 0.239 140 I C 2.548 178.661 176.117 -0.007 0.000 1.066 140 I CA 1.908 63.260 61.300 0.087 0.000 1.324 140 I CB -0.464 37.563 38.000 0.046 0.000 1.037 140 I HN 0.342 nan 8.210 nan 0.000 0.401 141 E N 0.308 120.440 120.200 -0.113 0.000 2.274 141 E HA -0.218 4.142 4.350 0.016 0.000 0.194 141 E C 1.805 178.228 176.600 -0.295 0.000 0.996 141 E CA 1.220 57.490 56.400 -0.215 0.000 0.840 141 E CB -0.435 29.084 29.700 -0.301 0.000 0.772 141 E HN 0.622 nan 8.360 nan 0.000 0.491 142 H N -0.723 118.188 119.070 -0.265 0.000 2.415 142 H HA 0.056 4.622 4.556 0.016 0.000 0.297 142 H C 0.861 175.850 175.328 -0.566 0.000 1.048 142 H CA 1.312 57.021 56.048 -0.565 0.000 1.365 142 H CB 0.109 29.234 29.762 -1.061 0.000 1.421 142 H HN 0.356 nan 8.280 nan 0.000 0.533 143 Y N -1.528 118.820 120.300 0.079 0.000 2.494 143 Y HA 0.035 4.595 4.550 0.016 0.000 0.271 143 Y C 2.153 178.101 175.900 0.079 0.000 1.113 143 Y CA -0.349 57.785 58.100 0.058 0.000 1.240 143 Y CB 0.111 38.575 38.460 0.007 0.000 1.268 143 Y HN -0.087 nan 8.280 nan 0.000 0.510 144 L N 1.390 122.732 121.223 0.200 0.000 1.990 144 L HA -0.227 4.123 4.340 0.016 0.000 0.213 144 L C 2.485 179.426 176.870 0.117 0.000 1.072 144 L CA 2.090 57.009 54.840 0.132 0.000 0.755 144 L CB -0.576 41.520 42.059 0.061 0.000 0.889 144 L HN 0.271 nan 8.230 nan 0.000 0.432 145 E N -0.229 120.007 120.200 0.060 0.000 2.058 145 E HA -0.278 4.082 4.350 0.016 0.000 0.194 145 E C 2.078 178.708 176.600 0.050 0.000 0.997 145 E CA 1.769 58.181 56.400 0.019 0.000 0.801 145 E CB -0.168 29.528 29.700 -0.007 0.000 0.746 145 E HN 0.669 nan 8.360 nan 0.000 0.450 146 E N -0.767 119.494 120.200 0.102 0.000 2.110 146 E HA -0.164 4.196 4.350 0.016 0.000 0.193 146 E C 2.010 178.701 176.600 0.151 0.000 0.988 146 E CA 0.879 57.351 56.400 0.120 0.000 0.804 146 E CB -0.231 29.562 29.700 0.155 0.000 0.745 146 E HN 0.250 nan 8.360 nan 0.000 0.458 147 F N 1.048 121.027 119.950 0.049 0.000 2.113 147 F HA -0.149 4.387 4.527 0.014 0.000 0.297 147 F C 1.943 177.723 175.800 -0.032 0.000 1.103 147 F CA 1.188 59.216 58.000 0.047 0.000 1.248 147 F CB -0.101 38.909 39.000 0.017 0.000 0.999 147 F HN -0.080 nan 8.300 nan 0.000 0.475 148 L N -0.537 120.696 121.223 0.016 0.000 2.056 148 L HA -0.199 4.150 4.340 0.016 0.000 0.207 148 L C 2.359 179.027 176.870 -0.337 0.000 1.078 148 L CA 1.706 56.361 54.840 -0.309 0.000 0.749 148 L CB -1.231 40.676 42.059 -0.254 0.000 0.901 148 L HN 0.144 nan 8.230 nan 0.000 0.433 149 T N -0.452 114.001 114.554 -0.168 0.000 2.684 149 T HA -0.188 4.172 4.350 0.016 0.000 0.267 149 T C 2.128 176.746 174.700 -0.136 0.000 1.036 149 T CA 1.832 63.854 62.100 -0.130 0.000 1.148 149 T CB -0.259 68.574 68.868 -0.059 0.000 0.863 149 T HN 0.544 nan 8.240 nan 0.000 0.436 150 S N 1.837 117.490 115.700 -0.079 0.000 2.383 150 S HA 0.079 4.559 4.470 0.016 0.000 0.227 150 S C 2.419 176.918 174.600 -0.169 0.000 1.026 150 S CA 0.854 59.065 58.200 0.018 0.000 0.981 150 S CB -0.580 62.760 63.200 0.233 0.000 0.818 150 S HN 0.494 nan 8.310 nan 0.000 0.472 151 A N 2.905 125.452 122.820 -0.454 0.000 1.877 151 A HA -0.120 4.210 4.320 0.016 0.000 0.216 151 A C 2.111 179.466 177.584 -0.382 0.000 1.186 151 A CA 1.839 53.307 52.037 -0.948 0.000 0.620 151 A CB -1.408 16.966 19.000 -1.044 0.000 0.822 151 A HN 0.638 nan 8.150 nan 0.000 0.443 152 N N -0.148 118.403 118.700 -0.249 0.000 2.192 152 N HA -0.215 4.534 4.740 0.016 0.000 0.188 152 N C 1.643 177.105 175.510 -0.080 0.000 1.013 152 N CA 2.143 55.191 53.050 -0.004 0.000 0.863 152 N CB -0.246 38.213 38.487 -0.046 0.000 0.990 152 N HN 0.594 nan 8.380 nan 0.000 0.430 153 K N -1.676 118.589 120.400 -0.225 0.000 2.186 153 K HA -0.042 4.288 4.320 0.016 0.000 0.202 153 K C 0.837 177.175 176.600 -0.436 0.000 1.052 153 K CA 0.886 56.956 56.287 -0.362 0.000 0.965 153 K CB 0.064 32.245 32.500 -0.533 0.000 0.746 153 K HN 0.390 nan 8.250 nan 0.000 0.457 154 H N -1.788 117.222 119.070 -0.100 0.000 3.046 154 H HA 0.069 4.634 4.556 0.016 0.000 0.262 154 H C -0.592 174.705 175.328 -0.051 0.000 1.044 154 H CA -0.327 55.696 56.048 -0.041 0.000 1.209 154 H CB 0.251 30.056 29.762 0.072 0.000 1.507 154 H HN 0.028 nan 8.280 nan 0.000 0.507 155 F N 3.434 123.190 119.950 -0.324 0.000 2.421 155 F HA 0.201 4.736 4.527 0.014 0.000 0.358 155 F C 0.752 176.512 175.800 -0.066 0.000 1.115 155 F CA -0.688 57.141 58.000 -0.285 0.000 1.160 155 F CB 0.421 39.078 39.000 -0.571 0.000 1.123 155 F HN -0.035 nan 8.300 nan 0.000 0.508 156 M N 4.946 124.247 119.600 -0.498 0.000 2.333 156 M HA -0.194 4.296 4.480 0.016 0.000 0.199 156 M C -0.370 175.892 176.300 -0.063 0.000 0.376 156 M CA 0.347 55.431 55.300 -0.361 0.000 0.440 156 M CB -2.940 29.293 32.600 -0.612 0.000 1.506 156 M HN 0.181 nan 8.290 nan 0.000 0.889 157 V N 0.417 120.321 119.914 -0.016 0.000 2.720 157 V HA 0.298 4.427 4.120 0.016 0.000 0.307 157 V C 1.755 177.830 176.094 -0.032 0.000 1.071 157 V CA 1.765 64.061 62.300 -0.006 0.000 1.199 157 V CB 0.777 32.606 31.823 0.011 0.000 0.900 157 V HN 0.998 nan 8.190 nan 0.000 0.494 158 G N 3.260 111.992 108.800 -0.113 0.000 2.175 158 G HA2 -0.172 3.798 3.960 0.016 0.000 0.244 158 G HA3 -0.172 3.798 3.960 0.016 0.000 0.244 158 G C 0.034 174.616 174.900 -0.531 0.000 0.982 158 G CA 0.091 45.017 45.100 -0.290 0.000 0.641 158 G HN 0.809 nan 8.290 nan 0.000 0.527 159 H N -0.092 118.943 119.070 -0.058 0.000 2.768 159 H HA 0.402 4.964 4.556 0.011 0.000 0.371 159 H C -2.753 172.532 175.328 -0.072 0.000 1.151 159 H CA -1.824 54.188 56.048 -0.060 0.000 1.165 159 H CB 2.048 31.759 29.762 -0.085 0.000 1.722 159 H HN 0.003 nan 8.280 nan 0.000 0.543 160 P HA 0.020 nan 4.420 nan 0.000 0.264 160 P C -0.569 176.711 177.300 -0.033 0.000 1.193 160 P CA 0.128 63.227 63.100 -0.002 0.000 0.763 160 P CB 0.633 32.339 31.700 0.009 0.000 0.810 161 V N 5.534 125.378 119.914 -0.117 0.000 2.789 161 V HA 0.454 4.583 4.120 0.016 0.000 0.311 161 V C -0.011 175.852 176.094 -0.384 0.000 1.073 161 V CA -0.543 61.626 62.300 -0.218 0.000 0.921 161 V CB 2.157 33.804 31.823 -0.293 0.000 1.009 161 V HN 0.363 nan 8.190 nan 0.000 0.426 162 I N 4.096 124.429 120.570 -0.396 0.000 2.418 162 I HA 0.458 4.637 4.170 0.016 0.000 0.287 162 I C -1.084 174.659 176.117 -0.622 0.000 1.008 162 I CA -0.243 60.761 61.300 -0.494 0.000 1.104 162 I CB 1.683 39.418 38.000 -0.441 0.000 1.264 162 I HN 0.442 nan 8.210 nan 0.000 0.438 163 F N 5.600 125.418 119.950 -0.220 0.000 2.411 163 F HA 0.353 4.895 4.527 0.026 0.000 0.355 163 F C -0.351 175.337 175.800 -0.187 0.000 1.117 163 F CA -0.577 57.346 58.000 -0.128 0.000 1.139 163 F CB 0.630 39.637 39.000 0.012 0.000 1.120 163 F HN 0.308 nan 8.300 nan 0.000 0.493 164 Y N 4.524 125.001 120.300 0.295 0.000 2.434 164 Y HA 0.356 4.910 4.550 0.007 0.000 0.341 164 Y C -0.129 175.832 175.900 0.102 0.000 0.965 164 Y CA -1.010 57.219 58.100 0.216 0.000 1.205 164 Y CB 0.437 38.988 38.460 0.152 0.000 1.121 164 Y HN 0.251 nan 8.280 nan 0.000 0.507 165 I N 4.956 125.665 120.570 0.232 0.000 2.312 165 I HA 0.248 4.428 4.170 0.016 0.000 0.290 165 I C -0.376 175.742 176.117 0.001 0.000 1.008 165 I CA -1.115 60.228 61.300 0.071 0.000 1.226 165 I CB 0.821 38.866 38.000 0.075 0.000 1.371 165 I HN 0.584 nan 8.210 nan 0.000 0.468 166 M N 7.822 127.282 119.600 -0.234 0.000 2.066 166 M HA 0.441 4.931 4.480 0.016 0.000 0.340 166 M C -0.258 175.971 176.300 -0.119 0.000 1.053 166 M CA -0.482 54.636 55.300 -0.303 0.000 0.983 166 M CB 1.356 33.355 32.600 -1.001 0.000 1.520 166 M HN 0.449 nan 8.290 nan 0.000 0.428 167 V N 0.338 120.252 119.914 -0.000 0.000 3.040 167 V HA 0.698 4.827 4.120 0.016 0.000 0.312 167 V C 0.196 176.328 176.094 0.064 0.000 1.115 167 V CA -0.741 61.585 62.300 0.043 0.000 0.998 167 V CB 2.151 33.995 31.823 0.036 0.000 1.042 167 V HN 0.831 nan 8.190 nan 0.000 0.433 168 D N -0.105 120.336 120.400 0.068 0.000 2.348 168 D HA 0.050 4.699 4.640 0.016 0.000 0.211 168 D C 0.018 176.349 176.300 0.052 0.000 0.998 168 D CA 0.576 54.616 54.000 0.065 0.000 0.873 168 D CB 0.515 41.353 40.800 0.064 0.000 0.925 168 D HN 0.664 nan 8.370 nan 0.000 0.524 169 D N 0.372 120.799 120.400 0.045 0.000 2.336 169 D HA 0.116 4.765 4.640 0.016 0.000 0.248 169 D C 1.048 177.364 176.300 0.027 0.000 1.326 169 D CA -0.588 53.432 54.000 0.033 0.000 0.973 169 D CB 1.751 42.567 40.800 0.027 0.000 1.255 169 D HN -0.259 nan 8.370 nan 0.000 0.558 170 V N 2.357 122.288 119.914 0.029 0.000 2.720 170 V HA -0.180 3.949 4.120 0.016 0.000 0.256 170 V C 2.425 178.528 176.094 0.014 0.000 1.082 170 V CA 1.947 64.261 62.300 0.023 0.000 1.101 170 V CB -0.688 31.151 31.823 0.027 0.000 0.693 170 V HN 0.654 nan 8.190 nan 0.000 0.479 171 S N 0.497 116.204 115.700 0.012 0.000 2.474 171 S HA -0.144 4.336 4.470 0.016 0.000 0.235 171 S C 1.900 176.498 174.600 -0.003 0.000 0.997 171 S CA 1.095 59.297 58.200 0.005 0.000 0.949 171 S CB -0.301 62.902 63.200 0.005 0.000 0.766 171 S HN 0.645 nan 8.310 nan 0.000 0.517 172 R N -0.441 120.057 120.500 -0.004 0.000 2.365 172 R HA 0.357 4.706 4.340 0.016 0.000 0.223 172 R C 0.301 176.588 176.300 -0.022 0.000 0.899 172 R CA -0.272 55.819 56.100 -0.014 0.000 1.059 172 R CB 0.034 30.327 30.300 -0.012 0.000 1.086 172 R HN 0.339 nan 8.270 nan 0.000 0.522 173 M N 3.959 123.548 119.600 -0.018 0.000 2.734 173 M HA 0.014 4.503 4.480 0.016 0.000 0.356 173 M C -2.084 174.178 176.300 -0.065 0.000 1.790 173 M CA -1.811 53.468 55.300 -0.036 0.000 1.231 173 M CB 0.132 32.717 32.600 -0.025 0.000 2.102 173 M HN -0.090 nan 8.290 nan 0.000 0.463 174 P HA 0.071 nan 4.420 nan 0.000 0.263 174 P C -0.747 176.470 177.300 -0.139 0.000 1.247 174 P CA 0.045 63.093 63.100 -0.086 0.000 0.876 174 P CB -0.133 31.525 31.700 -0.070 0.000 0.928 175 L N 5.522 126.663 121.223 -0.137 0.000 2.360 175 L HA 0.291 4.641 4.340 0.016 0.000 0.276 175 L C 1.136 177.916 176.870 -0.149 0.000 1.121 175 L CA -0.406 54.317 54.840 -0.196 0.000 0.845 175 L CB 0.145 42.130 42.059 -0.124 0.000 1.143 175 L HN 0.382 nan 8.230 nan 0.000 0.452 176 I N -0.414 120.045 120.570 -0.185 0.000 3.023 176 I HA 0.538 4.717 4.170 0.016 0.000 0.312 176 I C -0.364 175.694 176.117 -0.098 0.000 1.056 176 I CA -0.962 60.264 61.300 -0.122 0.000 1.033 176 I CB 1.912 39.836 38.000 -0.128 0.000 1.233 176 I HN 0.498 nan 8.210 nan 0.000 0.462 177 E N 2.591 122.756 120.200 -0.058 0.000 2.229 177 E HA 0.447 4.807 4.350 0.016 0.000 0.283 177 E C -1.383 175.208 176.600 -0.016 0.000 1.030 177 E CA -0.617 55.768 56.400 -0.025 0.000 0.836 177 E CB 1.147 30.837 29.700 -0.015 0.000 1.068 177 E HN 0.525 nan 8.360 nan 0.000 0.401 178 L N 3.337 124.575 121.223 0.024 0.000 2.360 178 L HA 0.513 4.863 4.340 0.016 0.000 0.271 178 L C 0.901 177.800 176.870 0.048 0.000 1.057 178 L CA -0.774 54.103 54.840 0.061 0.000 0.803 178 L CB 1.539 43.686 42.059 0.147 0.000 1.207 178 L HN 0.658 nan 8.230 nan 0.000 0.445 179 G N 1.181 110.007 108.800 0.043 0.000 2.532 179 G HA2 0.473 4.443 3.960 0.016 0.000 0.291 179 G HA3 0.473 4.443 3.960 0.016 0.000 0.291 179 G C -2.633 172.279 174.900 0.019 0.000 1.349 179 G CA -1.278 43.833 45.100 0.019 0.000 1.038 179 G HN 0.355 nan 8.290 nan 0.000 0.518 180 P HA 0.156 nan 4.420 nan 0.000 0.262 180 P C 0.499 177.791 177.300 -0.012 0.000 1.182 180 P CA 0.352 63.448 63.100 -0.006 0.000 0.761 180 P CB 0.342 32.033 31.700 -0.015 0.000 0.795 181 L N -1.052 120.161 121.223 -0.016 0.000 4.759 181 L HA -0.271 4.078 4.340 0.016 0.000 0.419 181 L C 0.223 177.065 176.870 -0.046 0.000 1.093 181 L CA 0.708 55.530 54.840 -0.029 0.000 1.037 181 L CB -1.211 40.826 42.059 -0.037 0.000 2.095 181 L HN 0.482 nan 8.230 nan 0.000 0.739 182 R N 0.380 120.866 120.500 -0.023 0.000 2.637 182 R HA 0.806 5.156 4.340 0.016 0.000 0.291 182 R C -0.015 176.294 176.300 0.016 0.000 0.963 182 R CA 0.289 56.364 56.100 -0.042 0.000 0.901 182 R CB 2.088 32.447 30.300 0.098 0.000 1.160 182 R HN 0.255 nan 8.270 nan 0.000 0.457 183 S N 1.076 116.768 115.700 -0.013 0.000 2.625 183 S HA 0.795 5.275 4.470 0.016 0.000 0.271 183 S C -1.170 173.516 174.600 0.143 0.000 1.161 183 S CA -0.992 57.249 58.200 0.068 0.000 0.820 183 S CB 1.195 64.363 63.200 -0.053 0.000 1.137 183 S HN 0.520 nan 8.310 nan 0.000 0.470 184 F N -0.829 119.100 119.950 -0.035 0.000 2.692 184 F HA 0.919 5.457 4.527 0.018 0.000 0.320 184 F C -1.086 174.658 175.800 -0.093 0.000 1.123 184 F CA -1.008 56.970 58.000 -0.035 0.000 0.961 184 F CB 1.620 40.663 39.000 0.071 0.000 1.383 184 F HN 0.873 nan 8.300 nan 0.000 0.483 185 K N 1.906 122.274 120.400 -0.054 0.000 2.581 185 K HA 0.641 4.971 4.320 0.016 0.000 0.249 185 K C -2.408 174.157 176.600 -0.059 0.000 0.966 185 K CA -0.567 55.587 56.287 -0.222 0.000 0.811 185 K CB 2.207 34.639 32.500 -0.114 0.000 1.223 185 K HN 0.717 nan 8.250 nan 0.000 0.438 186 V N 4.934 124.736 119.914 -0.187 0.000 2.547 186 V HA 0.607 4.737 4.120 0.016 0.000 0.299 186 V C -0.856 175.002 176.094 -0.394 0.000 1.040 186 V CA -0.530 61.716 62.300 -0.090 0.000 0.913 186 V CB 1.017 32.893 31.823 0.089 0.000 0.992 186 V HN 0.598 nan 8.190 nan 0.000 0.449 187 F N 2.372 122.338 119.950 0.025 0.000 2.556 187 F HA 0.511 5.045 4.527 0.011 0.000 0.314 187 F C 0.078 175.884 175.800 0.011 0.000 1.106 187 F CA -0.818 57.200 58.000 0.029 0.000 0.911 187 F CB 1.952 40.978 39.000 0.042 0.000 1.190 187 F HN 0.293 nan 8.300 nan 0.000 0.448 188 K N 5.196 125.723 120.400 0.212 0.000 2.248 188 K HA 0.630 4.959 4.320 0.016 0.000 0.281 188 K C -0.784 175.901 176.600 0.141 0.000 1.054 188 K CA -0.292 56.074 56.287 0.132 0.000 0.903 188 K CB 0.606 33.162 32.500 0.094 0.000 1.077 188 K HN 0.771 nan 8.250 nan 0.000 0.474 189 I N -0.066 120.573 120.570 0.114 0.000 3.023 189 I HA 0.473 4.653 4.170 0.016 0.000 0.312 189 I C -0.646 175.525 176.117 0.091 0.000 1.056 189 I CA -1.292 60.076 61.300 0.114 0.000 1.033 189 I CB 1.557 39.641 38.000 0.139 0.000 1.233 189 I HN 0.468 nan 8.210 nan 0.000 0.462 190 K N 3.223 123.672 120.400 0.080 0.000 2.249 190 K HA 0.415 4.745 4.320 0.016 0.000 0.280 190 K C -2.413 174.223 176.600 0.061 0.000 1.033 190 K CA -1.484 54.839 56.287 0.060 0.000 0.946 190 K CB 0.750 33.278 32.500 0.046 0.000 1.005 190 K HN 0.483 nan 8.250 nan 0.000 0.469 191 P HA 0.136 nan 4.420 nan 0.000 0.292 191 P C -1.062 176.257 177.300 0.031 0.000 1.326 191 P CA -0.358 62.769 63.100 0.046 0.000 0.787 191 P CB 1.040 32.767 31.700 0.045 0.000 0.903 192 E N 3.296 123.509 120.200 0.022 0.000 2.373 192 E HA 0.015 4.375 4.350 0.016 0.000 0.267 192 E C 1.212 177.816 176.600 0.006 0.000 1.032 192 E CA -0.076 56.328 56.400 0.005 0.000 0.889 192 E CB 1.129 30.820 29.700 -0.014 0.000 0.984 192 E HN 0.424 nan 8.360 nan 0.000 0.425 193 K N 2.411 122.811 120.400 0.001 0.000 2.009 193 K HA -0.134 4.196 4.320 0.016 0.000 0.210 193 K C 0.653 177.257 176.600 0.007 0.000 1.049 193 K CA 1.208 57.500 56.287 0.008 0.000 0.929 193 K CB -0.113 32.387 32.500 -0.000 0.000 0.714 193 K HN 0.268 nan 8.250 nan 0.000 0.440 194 R N 1.607 122.082 120.500 -0.042 0.000 2.308 194 R HA 0.035 4.385 4.340 0.016 0.000 0.305 194 R C 1.237 177.463 176.300 -0.124 0.000 1.053 194 R CA -0.424 55.612 56.100 -0.105 0.000 0.957 194 R CB 0.450 30.630 30.300 -0.199 0.000 1.022 194 R HN 0.497 nan 8.270 nan 0.000 0.461 195 W N 3.649 124.903 121.300 -0.078 0.000 2.392 195 W HA -0.215 4.454 4.660 0.015 0.000 0.279 195 W C 0.352 176.771 176.519 -0.166 0.000 1.225 195 W CA 0.668 57.941 57.345 -0.121 0.000 1.233 195 W CB -0.275 29.126 29.460 -0.098 0.000 1.122 195 W HN 0.551 nan 8.180 nan 0.000 0.561 196 Q N 1.179 120.276 119.800 -1.173 0.000 2.124 196 Q HA -0.159 4.191 4.340 0.016 0.000 0.202 196 Q C 1.788 177.482 176.000 -0.509 0.000 0.977 196 Q CA 2.294 57.335 55.803 -1.270 0.000 0.850 196 Q CB -0.519 27.435 28.738 -1.306 0.000 0.901 196 Q HN 0.219 nan 8.270 nan 0.000 0.429 197 D N -0.284 119.920 120.400 -0.327 0.000 2.194 197 D HA -0.015 4.634 4.640 0.016 0.000 0.204 197 D C 1.753 177.989 176.300 -0.107 0.000 0.964 197 D CA 0.575 54.479 54.000 -0.159 0.000 0.846 197 D CB 0.098 40.831 40.800 -0.110 0.000 0.962 197 D HN 0.264 nan 8.370 nan 0.000 0.490 198 I N 0.527 121.040 120.570 -0.095 0.000 2.179 198 I HA -0.262 3.917 4.170 0.016 0.000 0.242 198 I C 2.549 178.593 176.117 -0.122 0.000 1.088 198 I CA 0.849 62.105 61.300 -0.073 0.000 1.357 198 I CB -0.179 37.795 38.000 -0.044 0.000 1.051 198 I HN -0.060 nan 8.210 nan 0.000 0.409 199 S N 0.664 116.315 115.700 -0.081 0.000 2.355 199 S HA -0.167 4.313 4.470 0.016 0.000 0.222 199 S C 2.142 176.683 174.600 -0.098 0.000 1.031 199 S CA 1.359 59.517 58.200 -0.070 0.000 0.993 199 S CB -0.121 63.117 63.200 0.063 0.000 0.859 199 S HN 0.266 nan 8.310 nan 0.000 0.453 200 M N 0.372 119.933 119.600 -0.065 0.000 2.175 200 M HA -0.023 4.467 4.480 0.016 0.000 0.264 200 M C 2.110 178.411 176.300 0.003 0.000 1.063 200 M CA 1.091 56.386 55.300 -0.008 0.000 1.119 200 M CB -0.359 32.249 32.600 0.012 0.000 1.377 200 M HN 0.329 nan 8.290 nan 0.000 0.415 201 M N -0.117 119.460 119.600 -0.039 0.000 2.446 201 M HA -0.135 4.355 4.480 0.016 0.000 0.263 201 M C 1.891 178.052 176.300 -0.233 0.000 1.066 201 M CA 1.496 56.754 55.300 -0.070 0.000 1.087 201 M CB -1.142 31.424 32.600 -0.055 0.000 1.406 201 M HN 0.264 nan 8.290 nan 0.000 0.459 202 R N -0.549 119.724 120.500 -0.377 0.000 2.117 202 R HA -0.149 4.201 4.340 0.016 0.000 0.243 202 R C 2.116 178.252 176.300 -0.274 0.000 1.143 202 R CA 1.185 56.886 56.100 -0.664 0.000 0.968 202 R CB -0.283 29.450 30.300 -0.945 0.000 0.863 202 R HN 0.314 nan 8.270 nan 0.000 0.444 203 M N 0.829 120.325 119.600 -0.174 0.000 2.108 203 M HA -0.182 4.308 4.480 0.016 0.000 0.261 203 M C 2.165 178.306 176.300 -0.264 0.000 1.066 203 M CA 1.600 56.831 55.300 -0.114 0.000 1.107 203 M CB -0.773 31.822 32.600 -0.008 0.000 1.356 203 M HN 0.105 nan 8.290 nan 0.000 0.406 204 K N -0.158 119.892 120.400 -0.583 0.000 2.001 204 K HA -0.116 4.214 4.320 0.016 0.000 0.208 204 K C 1.844 178.221 176.600 -0.372 0.000 1.048 204 K CA 1.870 57.641 56.287 -0.861 0.000 0.932 204 K CB -0.054 31.588 32.500 -1.431 0.000 0.715 204 K HN 0.233 nan 8.250 nan 0.000 0.437 205 T N 2.153 116.589 114.554 -0.196 0.000 2.684 205 T HA -0.143 4.217 4.350 0.016 0.000 0.267 205 T C 1.959 176.727 174.700 0.114 0.000 1.036 205 T CA 1.700 63.824 62.100 0.039 0.000 1.148 205 T CB -0.232 68.793 68.868 0.262 0.000 0.863 205 T HN 0.208 nan 8.240 nan 0.000 0.436 206 I N 1.267 121.903 120.570 0.110 0.000 2.163 206 I HA -0.156 4.024 4.170 0.016 0.000 0.243 206 I C 2.946 179.034 176.117 -0.048 0.000 1.085 206 I CA 1.441 62.778 61.300 0.062 0.000 1.347 206 I CB -0.880 37.175 38.000 0.093 0.000 1.044 206 I HN 0.337 nan 8.210 nan 0.000 0.408 207 G N 0.446 109.191 108.800 -0.092 0.000 2.440 207 G HA2 -0.244 3.726 3.960 0.016 0.000 0.218 207 G HA3 -0.244 3.726 3.960 0.016 0.000 0.218 207 G C 1.495 176.298 174.900 -0.162 0.000 1.154 207 G CA 0.743 45.764 45.100 -0.131 0.000 0.767 207 G HN 0.449 nan 8.290 nan 0.000 0.552 208 E N -0.258 119.837 120.200 -0.174 0.000 2.077 208 E HA -0.127 4.233 4.350 0.016 0.000 0.193 208 E C 2.254 178.656 176.600 -0.331 0.000 0.989 208 E CA 0.860 57.121 56.400 -0.231 0.000 0.800 208 E CB -0.247 29.306 29.700 -0.245 0.000 0.746 208 E HN 0.510 nan 8.360 nan 0.000 0.452 209 H N 0.249 119.123 119.070 -0.327 0.000 2.423 209 H HA -0.019 4.545 4.556 0.014 0.000 0.297 209 H C 2.254 177.171 175.328 -0.685 0.000 1.075 209 H CA 0.890 56.610 56.048 -0.546 0.000 1.342 209 H CB 0.107 29.515 29.762 -0.591 0.000 1.395 209 H HN 0.184 nan 8.280 nan 0.000 0.530 210 I N 0.189 120.546 120.570 -0.355 0.000 2.202 210 I HA -0.229 3.951 4.170 0.016 0.000 0.242 210 I C 2.437 178.355 176.117 -0.331 0.000 1.091 210 I CA 0.754 61.846 61.300 -0.347 0.000 1.368 210 I CB -0.113 37.749 38.000 -0.230 0.000 1.058 210 I HN 0.007 nan 8.210 nan 0.000 0.410 211 V N 0.983 120.740 119.914 -0.261 0.000 2.358 211 V HA -0.260 3.870 4.120 0.016 0.000 0.246 211 V C 2.683 178.675 176.094 -0.170 0.000 1.047 211 V CA 1.939 64.118 62.300 -0.203 0.000 1.035 211 V CB -1.060 30.675 31.823 -0.147 0.000 0.658 211 V HN 0.476 nan 8.190 nan 0.000 0.452 212 A N 0.357 123.062 122.820 -0.192 0.000 1.898 212 A HA -0.191 4.139 4.320 0.016 0.000 0.216 212 A C 1.949 179.590 177.584 0.095 0.000 1.181 212 A CA 2.578 54.579 52.037 -0.060 0.000 0.620 212 A CB -0.386 18.564 19.000 -0.084 0.000 0.819 212 A HN 0.955 nan 8.150 nan 0.000 0.442 213 H N -5.095 113.956 119.070 -0.031 0.000 2.950 213 H HA 0.300 4.862 4.556 0.011 0.000 0.202 213 H C 1.436 176.758 175.328 -0.009 0.000 0.893 213 H CA 0.141 56.234 56.048 0.075 0.000 0.931 213 H CB -0.453 29.391 29.762 0.138 0.000 1.158 213 H HN 0.166 nan 8.280 nan 0.000 0.545 214 I N 2.433 122.708 120.570 -0.492 0.000 2.248 214 I HA -0.320 3.860 4.170 0.016 0.000 0.248 214 I C 2.505 178.513 176.117 -0.181 0.000 1.107 214 I CA 2.260 63.388 61.300 -0.287 0.000 1.373 214 I CB -0.424 37.254 38.000 -0.537 0.000 1.055 214 I HN 0.533 nan 8.210 nan 0.000 0.418 215 Q N 0.276 119.884 119.800 -0.319 0.000 2.291 215 Q HA -0.209 4.141 4.340 0.016 0.000 0.206 215 Q C 1.546 177.365 176.000 -0.302 0.000 0.976 215 Q CA 1.490 57.085 55.803 -0.347 0.000 0.875 215 Q CB -0.341 28.115 28.738 -0.470 0.000 0.927 215 Q HN 0.601 nan 8.270 nan 0.000 0.450 216 H N 0.052 119.122 119.070 0.001 0.000 2.575 216 H HA 0.197 4.753 4.556 0.000 0.000 0.267 216 H C 0.732 176.091 175.328 0.052 0.000 0.966 216 H CA 0.760 56.822 56.048 0.023 0.000 1.165 216 H CB 0.598 30.382 29.762 0.037 0.000 1.433 216 H HN 0.568 nan 8.280 nan 0.000 0.544 217 E N 0.748 121.048 120.200 0.167 0.000 2.340 217 E HA 0.099 4.459 4.350 0.016 0.000 0.198 217 E C 0.640 177.322 176.600 0.135 0.000 0.961 217 E CA 0.178 56.686 56.400 0.181 0.000 0.905 217 E CB 1.198 31.076 29.700 0.297 0.000 0.884 217 E HN 0.127 nan 8.360 nan 0.000 0.491 218 V N -1.952 118.022 119.914 0.100 0.000 3.102 218 V HA 0.335 4.465 4.120 0.016 0.000 0.312 218 V C -0.249 175.832 176.094 -0.021 0.000 1.135 218 V CA -0.857 61.487 62.300 0.073 0.000 1.022 218 V CB 2.259 34.167 31.823 0.141 0.000 1.056 218 V HN -0.166 nan 8.190 nan 0.000 0.436 219 D N 0.346 120.716 120.400 -0.050 0.000 2.277 219 D HA 0.238 4.887 4.640 0.016 0.000 0.209 219 D C -0.295 175.656 176.300 -0.582 0.000 0.970 219 D CA 1.540 55.380 54.000 -0.267 0.000 0.874 219 D CB 0.553 41.244 40.800 -0.182 0.000 0.982 219 D HN 0.504 nan 8.370 nan 0.000 0.504 220 F N -0.019 119.902 119.950 -0.048 0.000 2.599 220 F HA 0.459 5.000 4.527 0.024 0.000 0.311 220 F C -0.629 175.141 175.800 -0.050 0.000 1.076 220 F CA -1.172 56.773 58.000 -0.092 0.000 0.937 220 F CB 2.239 41.148 39.000 -0.152 0.000 1.282 220 F HN -0.327 nan 8.300 nan 0.000 0.460 221 L N 1.840 123.104 121.223 0.067 0.000 2.445 221 L HA 0.727 5.077 4.340 0.016 0.000 0.262 221 L C -2.112 174.688 176.870 -0.116 0.000 0.974 221 L CA -0.496 54.380 54.840 0.061 0.000 0.822 221 L CB 1.753 43.826 42.059 0.023 0.000 1.339 221 L HN 0.456 nan 8.230 nan 0.000 0.409 222 F N 2.642 122.681 119.950 0.149 0.000 2.532 222 F HA 0.653 5.190 4.527 0.017 0.000 0.321 222 F C -0.425 175.309 175.800 -0.110 0.000 1.089 222 F CA -0.374 57.651 58.000 0.042 0.000 0.926 222 F CB 2.014 41.103 39.000 0.148 0.000 1.168 222 F HN 0.439 nan 8.300 nan 0.000 0.459 223 C N 4.622 123.815 119.300 -0.179 0.000 2.340 223 C HA 0.786 5.256 4.460 0.016 0.000 0.323 223 C C -0.234 174.551 174.990 -0.341 0.000 1.260 223 C CA -1.000 57.792 59.018 -0.376 0.000 1.464 223 C CB 0.070 27.278 27.740 -0.887 0.000 2.156 223 C HN 0.710 nan 8.230 nan 0.000 0.476 224 M N 1.548 121.070 119.600 -0.130 0.000 2.619 224 M HA 0.378 4.868 4.480 0.016 0.000 0.297 224 M C -1.100 175.101 176.300 -0.165 0.000 1.229 224 M CA -0.476 54.753 55.300 -0.119 0.000 0.860 224 M CB 1.804 34.399 32.600 -0.008 0.000 1.741 224 M HN 0.514 nan 8.290 nan 0.000 0.462 225 D N 0.793 121.080 120.400 -0.189 0.000 2.362 225 D HA 0.093 4.743 4.640 0.016 0.000 0.242 225 D C 0.459 176.548 176.300 -0.352 0.000 1.132 225 D CA 0.011 53.886 54.000 -0.209 0.000 0.907 225 D CB 1.689 42.353 40.800 -0.228 0.000 1.195 225 D HN 0.334 nan 8.370 nan 0.000 0.429 226 V N 1.521 121.237 119.914 -0.331 0.000 3.052 226 V HA -0.075 4.054 4.120 0.016 0.000 0.254 226 V C 0.549 176.481 176.094 -0.270 0.000 1.100 226 V CA 0.817 62.828 62.300 -0.482 0.000 1.112 226 V CB -0.198 31.498 31.823 -0.211 0.000 0.738 226 V HN 0.589 nan 8.190 nan 0.000 0.469 227 D N 1.422 121.585 120.400 -0.395 0.000 2.982 227 D HA 0.053 4.703 4.640 0.016 0.000 0.238 227 D C 0.117 176.220 176.300 -0.327 0.000 1.168 227 D CA -0.038 53.501 54.000 -0.768 0.000 0.947 227 D CB -0.247 39.840 40.800 -1.188 0.000 1.147 227 D HN 0.699 nan 8.370 nan 0.000 0.450 228 Q N -1.309 118.452 119.800 -0.065 0.000 2.501 228 Q HA 0.688 5.038 4.340 0.016 0.000 0.288 228 Q C -1.274 174.804 176.000 0.131 0.000 1.051 228 Q CA -1.296 54.531 55.803 0.039 0.000 0.788 228 Q CB 2.494 31.215 28.738 -0.027 0.000 1.469 228 Q HN -0.033 nan 8.270 nan 0.000 0.416 229 V N 1.125 121.079 119.914 0.066 0.000 2.686 229 V HA 0.424 4.554 4.120 0.016 0.000 0.306 229 V C -1.115 174.979 176.094 -0.000 0.000 1.065 229 V CA -0.749 61.596 62.300 0.076 0.000 0.894 229 V CB 1.417 33.328 31.823 0.147 0.000 1.004 229 V HN 0.616 nan 8.190 nan 0.000 0.424 230 F N 3.167 123.129 119.950 0.020 0.000 2.495 230 F HA 0.287 4.824 4.527 0.017 0.000 0.365 230 F C 1.483 177.306 175.800 0.038 0.000 1.090 230 F CA 0.278 58.309 58.000 0.052 0.000 1.235 230 F CB 0.946 40.003 39.000 0.094 0.000 1.119 230 F HN 0.494 nan 8.300 nan 0.000 0.562 231 Q N 0.821 120.659 119.800 0.065 0.000 2.402 231 Q HA 0.153 4.503 4.340 0.016 0.000 0.231 231 Q C -0.003 175.766 176.000 -0.386 0.000 0.888 231 Q CA 0.588 56.359 55.803 -0.052 0.000 0.938 231 Q CB 0.749 29.524 28.738 0.062 0.000 1.086 231 Q HN 0.657 nan 8.270 nan 0.000 0.543 232 D N -0.590 119.530 120.400 -0.466 0.000 2.759 232 D HA 0.150 4.800 4.640 0.016 0.000 0.321 232 D C -0.867 175.322 176.300 -0.186 0.000 1.267 232 D CA -0.522 53.190 54.000 -0.479 0.000 0.933 232 D CB 1.376 42.088 40.800 -0.147 0.000 1.431 232 D HN -0.331 nan 8.370 nan 0.000 0.504 233 K N 0.954 121.383 120.400 0.050 0.000 2.453 233 K HA 0.071 4.401 4.320 0.016 0.000 0.280 233 K C -0.318 176.412 176.600 0.218 0.000 1.045 233 K CA 0.358 56.762 56.287 0.194 0.000 1.059 233 K CB -0.400 32.201 32.500 0.168 0.000 0.901 233 K HN 0.308 nan 8.250 nan 0.000 0.475 234 F N 2.494 122.543 119.950 0.165 0.000 2.451 234 F HA 0.336 4.872 4.527 0.014 0.000 0.367 234 F C 0.588 176.386 175.800 -0.004 0.000 1.100 234 F CA -0.476 57.659 58.000 0.225 0.000 1.171 234 F CB 0.697 40.001 39.000 0.507 0.000 1.405 234 F HN 0.572 nan 8.300 nan 0.000 0.482 235 G N 1.479 110.301 108.800 0.037 0.000 2.828 235 G HA2 0.311 4.281 3.960 0.016 0.000 0.244 235 G HA3 0.311 4.281 3.960 0.016 0.000 0.244 235 G C 0.855 175.609 174.900 -0.243 0.000 1.365 235 G CA -0.100 44.940 45.100 -0.101 0.000 1.041 235 G HN 0.532 nan 8.290 nan 0.000 0.560 236 V N -0.577 119.165 119.914 -0.286 0.000 2.982 236 V HA -0.109 4.021 4.120 0.016 0.000 0.265 236 V C 2.191 178.018 176.094 -0.444 0.000 1.122 236 V CA 2.404 64.430 62.300 -0.457 0.000 1.143 236 V CB -0.762 30.789 31.823 -0.455 0.000 0.726 236 V HN 0.744 nan 8.190 nan 0.000 0.507 237 E N 2.597 122.559 120.200 -0.396 0.000 2.409 237 E HA -0.196 4.164 4.350 0.016 0.000 0.198 237 E C 1.814 178.114 176.600 -0.501 0.000 1.024 237 E CA 1.648 57.756 56.400 -0.487 0.000 0.861 237 E CB -0.798 28.594 29.700 -0.514 0.000 0.788 237 E HN 0.828 nan 8.360 nan 0.000 0.521 238 T N -1.209 113.073 114.554 -0.453 0.000 3.081 238 T HA 0.252 4.611 4.350 0.016 0.000 0.250 238 T C 1.126 175.739 174.700 -0.144 0.000 1.100 238 T CA -0.367 61.523 62.100 -0.351 0.000 1.038 238 T CB -0.222 68.417 68.868 -0.381 0.000 0.962 238 T HN 0.001 nan 8.240 nan 0.000 0.516 239 L N 1.449 122.447 121.223 -0.376 0.000 2.452 239 L HA 0.650 4.999 4.340 0.016 0.000 0.267 239 L C 0.969 177.577 176.870 -0.437 0.000 1.188 239 L CA -0.002 54.472 54.840 -0.610 0.000 0.821 239 L CB 0.583 41.860 42.059 -1.304 0.000 1.102 239 L HN 0.491 nan 8.230 nan 0.000 0.470 240 G N 0.612 109.232 108.800 -0.301 0.000 2.356 240 G HA2 0.121 4.091 3.960 0.016 0.000 0.294 240 G HA3 0.121 4.091 3.960 0.016 0.000 0.294 240 G C -0.145 174.907 174.900 0.254 0.000 1.423 240 G CA -0.476 44.645 45.100 0.036 0.000 0.806 240 G HN 0.414 nan 8.290 nan 0.000 0.527 241 E N -0.305 120.034 120.200 0.232 0.000 2.038 241 E HA -0.046 4.314 4.350 0.016 0.000 0.195 241 E C 1.363 178.054 176.600 0.152 0.000 1.000 241 E CA 1.926 58.441 56.400 0.191 0.000 0.803 241 E CB -0.180 29.609 29.700 0.149 0.000 0.750 241 E HN 0.717 nan 8.360 nan 0.000 0.448 242 S N -0.279 115.510 115.700 0.149 0.000 2.672 242 S HA 0.534 5.014 4.470 0.016 0.000 0.291 242 S C -0.528 174.144 174.600 0.120 0.000 1.145 242 S CA -0.970 57.340 58.200 0.183 0.000 1.013 242 S CB 1.976 65.343 63.200 0.279 0.000 1.017 242 S HN -0.107 nan 8.310 nan 0.000 0.487 243 V N 2.143 122.119 119.914 0.104 0.000 2.495 243 V HA 0.907 5.036 4.120 0.016 0.000 0.298 243 V C 0.335 176.453 176.094 0.039 0.000 1.031 243 V CA -0.473 61.856 62.300 0.049 0.000 0.871 243 V CB 1.248 33.132 31.823 0.103 0.000 0.988 243 V HN 1.210 nan 8.190 nan 0.000 0.432 244 A N 3.617 126.308 122.820 -0.215 0.000 2.354 244 A HA 0.902 5.231 4.320 0.016 0.000 0.321 244 A C -0.824 176.753 177.584 -0.011 0.000 1.125 244 A CA -0.718 51.102 52.037 -0.361 0.000 0.799 244 A CB 1.925 20.092 19.000 -1.388 0.000 1.293 244 A HN 0.745 nan 8.150 nan 0.000 0.452 245 Q N 0.686 120.592 119.800 0.177 0.000 2.333 245 Q HA 0.614 4.963 4.340 0.016 0.000 0.267 245 Q C -1.643 174.549 176.000 0.320 0.000 1.012 245 Q CA -0.215 55.729 55.803 0.235 0.000 0.824 245 Q CB 1.175 30.084 28.738 0.285 0.000 1.290 245 Q HN 0.635 nan 8.270 nan 0.000 0.449 246 L N 3.597 124.939 121.223 0.199 0.000 2.360 246 L HA 0.253 4.603 4.340 0.016 0.000 0.276 246 L C 0.509 177.553 176.870 0.291 0.000 1.121 246 L CA -0.405 54.551 54.840 0.194 0.000 0.845 246 L CB 0.970 43.075 42.059 0.076 0.000 1.143 246 L HN 0.587 nan 8.230 nan 0.000 0.452 247 Q N 2.040 122.037 119.800 0.327 0.000 2.289 247 Q HA 0.033 4.382 4.340 0.016 0.000 0.273 247 Q C 0.834 177.096 176.000 0.437 0.000 1.029 247 Q CA 0.279 56.310 55.803 0.380 0.000 0.896 247 Q CB 1.635 30.612 28.738 0.398 0.000 1.182 247 Q HN 0.840 nan 8.270 nan 0.000 0.385 248 A N 4.294 127.338 122.820 0.373 0.000 1.948 248 A HA -0.197 4.133 4.320 0.016 0.000 0.220 248 A C 1.296 178.905 177.584 0.042 0.000 1.177 248 A CA 1.371 53.488 52.037 0.133 0.000 0.636 248 A CB -0.558 18.192 19.000 -0.418 0.000 0.815 248 A HN 0.901 nan 8.150 nan 0.000 0.449 249 W N -2.553 118.724 121.300 -0.038 0.000 2.678 249 W HA 0.106 4.775 4.660 0.016 0.000 0.256 249 W C 1.166 177.436 176.519 -0.415 0.000 1.280 249 W CA 0.153 57.315 57.345 -0.306 0.000 1.345 249 W CB -0.247 28.912 29.460 -0.502 0.000 1.118 249 W HN 0.519 nan 8.180 nan 0.000 0.629 250 W N -1.509 119.973 121.300 0.304 0.000 2.862 250 W HA 0.165 4.834 4.660 0.016 0.000 0.376 250 W C 1.702 178.393 176.519 0.288 0.000 1.028 250 W CA -0.719 56.762 57.345 0.226 0.000 1.757 250 W CB -1.189 28.321 29.460 0.083 0.000 1.128 250 W HN 0.001 nan 8.180 nan 0.000 0.566 251 Y N 0.384 120.920 120.300 0.393 0.000 2.384 251 Y HA -0.067 4.493 4.550 0.017 0.000 0.289 251 Y C 1.616 177.763 175.900 0.412 0.000 1.152 251 Y CA 1.312 59.653 58.100 0.402 0.000 1.258 251 Y CB -0.324 38.351 38.460 0.359 0.000 0.979 251 Y HN -0.275 nan 8.280 nan 0.000 0.549 252 K N 0.907 121.196 120.400 -0.185 0.000 2.353 252 K HA 0.401 4.731 4.320 0.016 0.000 0.195 252 K C 0.645 177.288 176.600 0.072 0.000 1.031 252 K CA 0.523 56.723 56.287 -0.144 0.000 1.079 252 K CB 0.209 32.475 32.500 -0.390 0.000 0.857 252 K HN 0.359 nan 8.250 nan 0.000 0.535 253 A N 1.589 124.556 122.820 0.246 0.000 2.332 253 A HA 0.175 4.505 4.320 0.016 0.000 0.258 253 A C -0.233 177.422 177.584 0.119 0.000 1.087 253 A CA -0.239 51.961 52.037 0.271 0.000 0.802 253 A CB 0.296 19.636 19.000 0.568 0.000 1.042 253 A HN 0.037 nan 8.150 nan 0.000 0.489 254 D N 1.416 121.771 120.400 -0.076 0.000 2.264 254 D HA 0.300 4.949 4.640 0.016 0.000 0.249 254 D C -1.557 174.297 176.300 -0.744 0.000 1.070 254 D CA -1.441 52.401 54.000 -0.264 0.000 0.912 254 D CB 1.133 41.848 40.800 -0.143 0.000 1.193 254 D HN 0.155 nan 8.370 nan 0.000 0.427 255 P HA -0.177 nan 4.420 nan 0.000 0.217 255 P C 0.772 177.617 177.300 -0.759 0.000 1.158 255 P CA 1.184 63.481 63.100 -1.339 0.000 0.887 255 P CB 0.268 31.679 31.700 -0.482 0.000 0.792 256 N N -0.888 117.628 118.700 -0.306 0.000 2.585 256 N HA -0.112 4.638 4.740 0.016 0.000 0.188 256 N C 0.778 176.309 175.510 0.035 0.000 1.102 256 N CA 1.004 54.059 53.050 0.009 0.000 0.920 256 N CB -0.532 38.021 38.487 0.110 0.000 0.963 256 N HN 0.289 nan 8.380 nan 0.000 0.447 257 D N -0.719 119.585 120.400 -0.161 0.000 2.389 257 D HA 0.075 4.725 4.640 0.016 0.000 0.206 257 D C 0.339 176.575 176.300 -0.105 0.000 1.055 257 D CA -0.132 53.863 54.000 -0.007 0.000 0.856 257 D CB 0.291 41.156 40.800 0.109 0.000 0.957 257 D HN 0.181 nan 8.370 nan 0.000 0.509 258 F N 1.828 121.508 119.950 -0.449 0.000 2.595 258 F HA -0.033 4.504 4.527 0.017 0.000 0.359 258 F C 1.711 176.926 175.800 -0.975 0.000 1.147 258 F CA -0.065 57.320 58.000 -1.025 0.000 1.341 258 F CB 0.606 38.831 39.000 -1.290 0.000 1.104 258 F HN -0.197 nan 8.300 nan 0.000 0.603 259 T N 0.615 114.497 114.554 -1.120 0.000 3.607 259 T HA 0.208 4.567 4.350 0.016 0.000 0.225 259 T C -0.202 174.453 174.700 -0.074 0.000 0.904 259 T CA -0.362 61.441 62.100 -0.495 0.000 0.962 259 T CB -1.177 67.457 68.868 -0.390 0.000 1.221 259 T HN 0.347 nan 8.240 nan 0.000 0.641 260 Y N 0.745 121.020 120.300 -0.042 0.000 2.335 260 Y HA 0.266 4.825 4.550 0.016 0.000 0.348 260 Y C 1.164 177.080 175.900 0.026 0.000 1.280 260 Y CA -1.325 56.827 58.100 0.087 0.000 1.504 260 Y CB 0.490 38.941 38.460 -0.014 0.000 1.366 260 Y HN 0.246 nan 8.280 nan 0.000 0.621 261 E N 1.182 121.488 120.200 0.176 0.000 2.257 261 E HA 0.058 4.417 4.350 0.016 0.000 0.278 261 E C -0.058 176.596 176.600 0.091 0.000 1.049 261 E CA -0.110 56.326 56.400 0.060 0.000 0.876 261 E CB 0.544 30.225 29.700 -0.033 0.000 1.035 261 E HN 0.378 nan 8.360 nan 0.000 0.419 262 R N 3.682 124.245 120.500 0.105 0.000 2.334 262 R HA 0.194 4.544 4.340 0.016 0.000 0.212 262 R C -0.002 176.462 176.300 0.275 0.000 0.897 262 R CA -0.011 56.204 56.100 0.192 0.000 1.056 262 R CB 0.062 30.438 30.300 0.126 0.000 1.046 262 R HN 0.391 nan 8.270 nan 0.000 0.513 263 R N 1.245 121.813 120.500 0.113 0.000 2.298 263 R HA 0.161 4.511 4.340 0.016 0.000 0.310 263 R C 0.959 177.093 176.300 -0.277 0.000 1.068 263 R CA -0.054 56.010 56.100 -0.061 0.000 0.957 263 R CB 0.887 31.152 30.300 -0.057 0.000 1.003 263 R HN -0.083 nan 8.270 nan 0.000 0.454 264 K N 1.907 121.938 120.400 -0.615 0.000 2.280 264 K HA -0.173 4.157 4.320 0.016 0.000 0.202 264 K C 0.857 177.244 176.600 -0.354 0.000 1.047 264 K CA 1.253 57.008 56.287 -0.887 0.000 0.942 264 K CB 0.202 32.276 32.500 -0.710 0.000 0.739 264 K HN 0.447 nan 8.250 nan 0.000 0.457 265 E N 0.560 120.631 120.200 -0.214 0.000 2.347 265 E HA -0.039 4.321 4.350 0.016 0.000 0.196 265 E C 0.513 177.070 176.600 -0.073 0.000 1.008 265 E CA 0.340 56.669 56.400 -0.118 0.000 0.852 265 E CB 0.210 29.854 29.700 -0.093 0.000 0.783 265 E HN 0.024 nan 8.360 nan 0.000 0.505 266 S N -0.762 114.903 115.700 -0.058 0.000 2.578 266 S HA 0.518 4.997 4.470 0.016 0.000 0.283 266 S C 1.080 175.698 174.600 0.029 0.000 1.195 266 S CA -0.131 58.061 58.200 -0.014 0.000 1.050 266 S CB 1.425 64.603 63.200 -0.036 0.000 1.012 266 S HN 0.142 nan 8.310 nan 0.000 0.511 267 A N 3.665 126.518 122.820 0.056 0.000 2.067 267 A HA 0.201 4.530 4.320 0.016 0.000 0.219 267 A C 1.956 179.577 177.584 0.061 0.000 1.158 267 A CA 1.471 53.556 52.037 0.079 0.000 0.661 267 A CB -0.873 18.194 19.000 0.112 0.000 0.801 267 A HN 1.179 nan 8.150 nan 0.000 0.452 268 A N -1.749 121.039 122.820 -0.052 0.000 2.251 268 A HA 0.270 4.600 4.320 0.016 0.000 0.209 268 A C 0.689 178.221 177.584 -0.087 0.000 1.187 268 A CA -0.370 51.558 52.037 -0.182 0.000 0.823 268 A CB -0.579 18.066 19.000 -0.593 0.000 0.846 268 A HN 0.523 nan 8.150 nan 0.000 0.486 269 Y N 0.946 121.168 120.300 -0.130 0.000 2.805 269 Y HA 0.230 4.790 4.550 0.016 0.000 0.331 269 Y C -0.276 175.544 175.900 -0.132 0.000 1.241 269 Y CA -0.003 58.029 58.100 -0.112 0.000 1.546 269 Y CB -0.098 38.316 38.460 -0.078 0.000 1.248 269 Y HN 0.221 nan 8.280 nan 0.000 0.559 270 I N 9.727 129.830 120.570 -0.780 0.000 2.439 270 I HA 0.287 4.467 4.170 0.016 0.000 0.285 270 I C -2.395 173.145 176.117 -0.963 0.000 1.021 270 I CA -2.253 58.564 61.300 -0.804 0.000 1.091 270 I CB 1.930 39.532 38.000 -0.664 0.000 1.242 270 I HN 0.516 nan 8.210 nan 0.000 0.439 271 P HA 0.116 nan 4.420 nan 0.000 0.272 271 P C -0.567 176.594 177.300 -0.231 0.000 1.223 271 P CA -0.066 62.754 63.100 -0.468 0.000 0.784 271 P CB 0.387 31.977 31.700 -0.183 0.000 0.923 272 F N 0.843 120.799 119.950 0.010 0.000 2.506 272 F HA 0.319 4.856 4.527 0.017 0.000 0.351 272 F C 1.995 177.799 175.800 0.007 0.000 1.136 272 F CA 1.823 59.837 58.000 0.024 0.000 1.298 272 F CB -0.270 38.748 39.000 0.030 0.000 1.145 272 F HN 0.648 nan 8.300 nan 0.000 0.593 273 G N 0.944 109.843 108.800 0.165 0.000 2.175 273 G HA2 -0.214 3.755 3.960 0.016 0.000 0.244 273 G HA3 -0.214 3.755 3.960 0.016 0.000 0.244 273 G C -0.177 174.750 174.900 0.044 0.000 0.982 273 G CA -0.166 44.986 45.100 0.087 0.000 0.641 273 G HN 0.589 nan 8.290 nan 0.000 0.527 274 E N -0.737 119.483 120.200 0.033 0.000 2.369 274 E HA 0.623 4.983 4.350 0.016 0.000 0.270 274 E C 0.114 176.778 176.600 0.107 0.000 0.909 274 E CA -0.418 55.994 56.400 0.020 0.000 0.775 274 E CB 2.304 31.969 29.700 -0.057 0.000 1.270 274 E HN 1.528 nan 8.360 nan 0.000 0.445 275 G N 1.543 110.418 108.800 0.124 0.000 2.764 275 G HA2 -0.090 3.880 3.960 0.016 0.000 0.678 275 G HA3 -0.090 3.880 3.960 0.016 0.000 0.678 275 G C -0.586 174.464 174.900 0.250 0.000 1.341 275 G CA -0.642 44.641 45.100 0.305 0.000 0.836 275 G HN 0.528 nan 8.290 nan 0.000 0.632 276 D N 0.052 120.627 120.400 0.292 0.000 2.652 276 D HA 0.290 4.940 4.640 0.016 0.000 0.261 276 D C 0.584 176.726 176.300 -0.263 0.000 1.024 276 D CA 1.294 55.338 54.000 0.073 0.000 0.958 276 D CB 0.368 41.436 40.800 0.448 0.000 1.113 276 D HN 0.309 nan 8.370 nan 0.000 0.471 277 F N -1.174 118.964 119.950 0.312 0.000 2.664 277 F HA 0.330 4.867 4.527 0.017 0.000 0.317 277 F C -0.934 174.556 175.800 -0.517 0.000 1.108 277 F CA -1.286 56.713 58.000 -0.003 0.000 0.957 277 F CB 1.573 40.421 39.000 -0.253 0.000 1.365 277 F HN -0.272 nan 8.300 nan 0.000 0.475 278 Y N 1.804 121.589 120.300 -0.859 0.000 2.369 278 Y HA 0.501 5.061 4.550 0.017 0.000 0.337 278 Y C -1.193 174.503 175.900 -0.341 0.000 0.961 278 Y CA -0.878 56.724 58.100 -0.830 0.000 1.186 278 Y CB 0.328 37.977 38.460 -1.352 0.000 1.139 278 Y HN 0.424 nan 8.280 nan 0.000 0.494 279 Y N 3.909 124.048 120.300 -0.269 0.000 2.307 279 Y HA 0.215 4.776 4.550 0.018 0.000 0.324 279 Y C 0.184 176.011 175.900 -0.122 0.000 1.238 279 Y CA -0.493 57.566 58.100 -0.068 0.000 1.280 279 Y CB 0.665 39.201 38.460 0.128 0.000 1.248 279 Y HN 0.555 nan 8.280 nan 0.000 0.508 280 H N 1.100 120.275 119.070 0.175 0.000 2.517 280 H HA 0.434 5.000 4.556 0.017 0.000 0.317 280 H C 0.082 175.532 175.328 0.205 0.000 1.080 280 H CA -0.437 55.696 56.048 0.141 0.000 1.301 280 H CB 1.304 31.188 29.762 0.203 0.000 1.425 280 H HN 0.951 nan 8.280 nan 0.000 0.471 281 A N 4.026 127.041 122.820 0.325 0.000 2.235 281 A HA 0.070 4.400 4.320 0.016 0.000 0.208 281 A C 2.020 179.705 177.584 0.170 0.000 1.172 281 A CA 0.800 52.999 52.037 0.271 0.000 0.786 281 A CB -0.356 18.769 19.000 0.208 0.000 0.804 281 A HN 0.787 nan 8.150 nan 0.000 0.479 282 A N -0.375 122.298 122.820 -0.245 0.000 2.119 282 A HA 0.372 4.702 4.320 0.016 0.000 0.217 282 A C 0.717 178.184 177.584 -0.195 0.000 1.153 282 A CA 0.731 52.507 52.037 -0.435 0.000 0.692 282 A CB -0.177 18.136 19.000 -1.144 0.000 0.799 282 A HN 0.458 nan 8.150 nan 0.000 0.458 283 I N -0.545 120.023 120.570 -0.003 0.000 2.649 283 I HA 0.469 4.648 4.170 0.016 0.000 0.289 283 I C -1.340 175.001 176.117 0.373 0.000 1.222 283 I CA -0.653 60.715 61.300 0.113 0.000 1.046 283 I CB 2.153 40.233 38.000 0.133 0.000 1.272 283 I HN 0.283 nan 8.210 nan 0.000 0.425 284 F N 3.566 123.712 119.950 0.327 0.000 2.678 284 F HA 0.968 5.505 4.527 0.016 0.000 0.308 284 F C -0.290 175.674 175.800 0.274 0.000 1.118 284 F CA -0.588 57.608 58.000 0.328 0.000 0.959 284 F CB 1.467 40.637 39.000 0.283 0.000 1.305 284 F HN 0.567 nan 8.300 nan 0.000 0.443 285 G N -0.457 108.483 108.800 0.234 0.000 2.494 285 G HA2 0.822 4.792 3.960 0.016 0.000 0.308 285 G HA3 0.822 4.792 3.960 0.016 0.000 0.308 285 G C -0.729 174.088 174.900 -0.137 0.000 1.263 285 G CA -0.138 44.814 45.100 -0.247 0.000 0.840 285 G HN 2.181 nan 8.290 nan 0.000 0.479 286 G N -1.777 106.882 108.800 -0.236 0.000 2.320 286 G HA2 0.561 4.531 3.960 0.016 0.000 0.274 286 G HA3 0.561 4.531 3.960 0.016 0.000 0.274 286 G C 0.076 175.004 174.900 0.047 0.000 1.324 286 G CA 0.814 45.918 45.100 0.006 0.000 0.957 286 G HN 2.029 nan 8.290 nan 0.000 0.481 287 T N -0.605 113.957 114.554 0.014 0.000 2.860 287 T HA 0.503 4.863 4.350 0.016 0.000 0.299 287 T C -1.250 173.383 174.700 -0.110 0.000 1.045 287 T CA -0.211 61.791 62.100 -0.164 0.000 1.071 287 T CB 1.593 70.344 68.868 -0.194 0.000 0.985 287 T HN 0.217 nan 8.240 nan 0.000 0.537 288 P HA -0.075 nan 4.420 nan 0.000 0.216 288 P C 1.648 178.883 177.300 -0.108 0.000 1.150 288 P CA 1.127 64.152 63.100 -0.125 0.000 0.837 288 P CB -0.209 31.398 31.700 -0.156 0.000 0.786 289 T N -0.595 113.898 114.554 -0.100 0.000 2.674 289 T HA -0.174 4.185 4.350 0.016 0.000 0.265 289 T C 1.820 176.493 174.700 -0.044 0.000 1.039 289 T CA 1.219 63.275 62.100 -0.073 0.000 1.150 289 T CB -0.696 68.137 68.868 -0.059 0.000 0.864 289 T HN 0.135 nan 8.240 nan 0.000 0.427 290 Q N 0.578 120.365 119.800 -0.021 0.000 2.050 290 Q HA -0.015 4.334 4.340 0.016 0.000 0.202 290 Q C 2.670 178.659 176.000 -0.018 0.000 0.980 290 Q CA 0.954 56.768 55.803 0.018 0.000 0.840 290 Q CB -0.985 27.792 28.738 0.066 0.000 0.898 290 Q HN 0.400 nan 8.270 nan 0.000 0.424 291 V N 1.351 121.254 119.914 -0.019 0.000 2.490 291 V HA -0.218 3.912 4.120 0.016 0.000 0.250 291 V C 2.308 178.360 176.094 -0.070 0.000 1.061 291 V CA 1.222 63.516 62.300 -0.010 0.000 1.064 291 V CB -0.644 31.198 31.823 0.031 0.000 0.670 291 V HN 0.213 nan 8.190 nan 0.000 0.461 292 L N 0.944 122.118 121.223 -0.082 0.000 2.046 292 L HA -0.139 4.211 4.340 0.016 0.000 0.208 292 L C 2.092 178.895 176.870 -0.113 0.000 1.077 292 L CA 2.261 57.042 54.840 -0.098 0.000 0.747 292 L CB -0.957 41.044 42.059 -0.097 0.000 0.896 292 L HN 0.360 nan 8.230 nan 0.000 0.432 293 N N -0.540 118.102 118.700 -0.097 0.000 2.188 293 N HA -0.148 4.601 4.740 0.016 0.000 0.184 293 N C 1.793 177.134 175.510 -0.282 0.000 1.018 293 N CA 1.573 54.575 53.050 -0.080 0.000 0.858 293 N CB -0.204 38.308 38.487 0.041 0.000 0.989 293 N HN 0.478 nan 8.380 nan 0.000 0.426 294 I N -0.164 120.086 120.570 -0.534 0.000 2.142 294 I HA -0.292 3.887 4.170 0.016 0.000 0.240 294 I C 2.269 177.965 176.117 -0.701 0.000 1.078 294 I CA 1.674 62.288 61.300 -1.144 0.000 1.343 294 I CB -0.796 36.647 38.000 -0.928 0.000 1.046 294 I HN 0.362 nan 8.210 nan 0.000 0.405 295 T N -1.543 112.786 114.554 -0.374 0.000 2.777 295 T HA -0.211 4.148 4.350 0.016 0.000 0.266 295 T C 1.819 176.434 174.700 -0.141 0.000 1.040 295 T CA 1.110 63.077 62.100 -0.221 0.000 1.141 295 T CB -0.491 68.317 68.868 -0.100 0.000 0.868 295 T HN 0.370 nan 8.240 nan 0.000 0.444 296 Q N 0.391 120.118 119.800 -0.123 0.000 2.050 296 Q HA -0.107 4.243 4.340 0.016 0.000 0.202 296 Q C 2.651 178.640 176.000 -0.019 0.000 0.980 296 Q CA 1.409 57.187 55.803 -0.042 0.000 0.840 296 Q CB -0.080 28.632 28.738 -0.044 0.000 0.898 296 Q HN 0.528 nan 8.270 nan 0.000 0.424 297 E N -0.024 120.139 120.200 -0.061 0.000 2.106 297 E HA -0.149 4.210 4.350 0.016 0.000 0.192 297 E C 2.082 178.659 176.600 -0.039 0.000 0.984 297 E CA 0.699 57.097 56.400 -0.003 0.000 0.806 297 E CB -0.332 29.455 29.700 0.144 0.000 0.750 297 E HN 0.369 nan 8.360 nan 0.000 0.458 298 C N 0.383 119.609 119.300 -0.123 0.000 2.446 298 C HA -0.098 4.372 4.460 0.016 0.000 0.277 298 C C 2.484 177.378 174.990 -0.160 0.000 1.275 298 C CA 0.261 59.198 59.018 -0.135 0.000 1.727 298 C CB -1.178 26.439 27.740 -0.205 0.000 2.010 298 C HN 0.332 nan 8.230 nan 0.000 0.486 299 F N 1.878 121.694 119.950 -0.223 0.000 2.234 299 F HA -0.077 4.461 4.527 0.018 0.000 0.299 299 F C 2.216 177.901 175.800 -0.191 0.000 1.087 299 F CA 1.516 59.390 58.000 -0.210 0.000 1.340 299 F CB -0.398 38.510 39.000 -0.153 0.000 1.031 299 F HN 0.156 nan 8.300 nan 0.000 0.500 300 K N -0.378 119.941 120.400 -0.135 0.000 2.063 300 K HA -0.117 4.213 4.320 0.016 0.000 0.208 300 K C 2.378 178.836 176.600 -0.237 0.000 1.048 300 K CA 1.296 57.480 56.287 -0.173 0.000 0.928 300 K CB -0.891 31.572 32.500 -0.062 0.000 0.713 300 K HN 0.406 nan 8.250 nan 0.000 0.442 301 G N 1.054 109.718 108.800 -0.226 0.000 2.408 301 G HA2 -0.192 3.777 3.960 0.016 0.000 0.217 301 G HA3 -0.192 3.777 3.960 0.016 0.000 0.217 301 G C 1.490 176.145 174.900 -0.408 0.000 1.150 301 G CA 0.468 45.458 45.100 -0.183 0.000 0.776 301 G HN 0.129 nan 8.290 nan 0.000 0.542 302 I N 0.337 120.446 120.570 -0.768 0.000 2.226 302 I HA -0.132 4.048 4.170 0.016 0.000 0.245 302 I C 2.673 178.489 176.117 -0.502 0.000 1.100 302 I CA 0.709 61.581 61.300 -0.713 0.000 1.374 302 I CB -0.137 37.477 38.000 -0.644 0.000 1.057 302 I HN 0.137 nan 8.210 nan 0.000 0.413 303 L N 0.311 121.162 121.223 -0.620 0.000 2.056 303 L HA -0.206 4.144 4.340 0.016 0.000 0.207 303 L C 2.593 179.308 176.870 -0.259 0.000 1.078 303 L CA 1.169 55.722 54.840 -0.478 0.000 0.749 303 L CB -0.494 41.254 42.059 -0.519 0.000 0.901 303 L HN 0.150 nan 8.230 nan 0.000 0.433 304 K N 0.480 120.755 120.400 -0.209 0.000 2.063 304 K HA -0.202 4.128 4.320 0.016 0.000 0.208 304 K C 1.622 178.170 176.600 -0.086 0.000 1.048 304 K CA 1.669 57.886 56.287 -0.117 0.000 0.928 304 K CB -0.141 32.311 32.500 -0.080 0.000 0.713 304 K HN 0.144 nan 8.250 nan 0.000 0.442 305 D N 0.182 120.537 120.400 -0.074 0.000 2.117 305 D HA -0.101 4.549 4.640 0.016 0.000 0.198 305 D C 1.623 177.884 176.300 -0.064 0.000 0.982 305 D CA 1.159 55.138 54.000 -0.036 0.000 0.828 305 D CB 0.014 40.835 40.800 0.036 0.000 0.967 305 D HN 0.242 nan 8.370 nan 0.000 0.464 306 K N 0.453 120.793 120.400 -0.100 0.000 2.097 306 K HA -0.139 4.191 4.320 0.016 0.000 0.206 306 K C 2.027 178.580 176.600 -0.079 0.000 1.049 306 K CA 0.826 57.057 56.287 -0.094 0.000 0.933 306 K CB 0.006 32.432 32.500 -0.123 0.000 0.717 306 K HN 0.033 nan 8.250 nan 0.000 0.442 307 K N 0.936 121.285 120.400 -0.085 0.000 2.057 307 K HA -0.105 4.224 4.320 0.016 0.000 0.207 307 K C 1.010 177.578 176.600 -0.055 0.000 1.049 307 K CA 1.274 57.520 56.287 -0.068 0.000 0.931 307 K CB 0.121 32.578 32.500 -0.071 0.000 0.714 307 K HN 0.070 nan 8.250 nan 0.000 0.440 308 N N 1.815 120.483 118.700 -0.053 0.000 2.313 308 N HA -0.027 4.723 4.740 0.016 0.000 0.207 308 N C -0.965 174.518 175.510 -0.045 0.000 1.141 308 N CA 0.442 53.464 53.050 -0.046 0.000 0.830 308 N CB 0.380 38.840 38.487 -0.044 0.000 1.008 308 N HN 0.149 nan 8.380 nan 0.000 0.481 309 D N 0.795 121.167 120.400 -0.047 0.000 2.697 309 D HA -0.209 4.441 4.640 0.016 0.000 0.238 309 D C -0.217 176.055 176.300 -0.046 0.000 1.152 309 D CA 0.725 54.698 54.000 -0.045 0.000 0.666 309 D CB -1.091 39.685 40.800 -0.040 0.000 1.037 309 D HN 0.450 nan 8.370 nan 0.000 0.423 310 I N -0.381 120.160 120.570 -0.047 0.000 2.752 310 I HA 0.342 4.522 4.170 0.016 0.000 0.295 310 I C -1.223 174.867 176.117 -0.044 0.000 1.219 310 I CA -0.757 60.514 61.300 -0.049 0.000 1.030 310 I CB 2.274 40.245 38.000 -0.049 0.000 1.259 310 I HN -0.086 nan 8.210 nan 0.000 0.423 311 E N 5.872 126.038 120.200 -0.058 0.000 2.241 311 E HA 0.647 5.006 4.350 0.016 0.000 0.263 311 E C -0.826 175.703 176.600 -0.118 0.000 0.882 311 E CA -0.769 55.599 56.400 -0.052 0.000 0.769 311 E CB 1.866 31.540 29.700 -0.043 0.000 1.185 311 E HN 0.765 nan 8.360 nan 0.000 0.415 312 A N 3.699 126.449 122.820 -0.117 0.000 2.561 312 A HA -0.084 4.246 4.320 0.016 0.000 0.234 312 A C 1.088 178.398 177.584 -0.458 0.000 1.055 312 A CA 0.438 52.332 52.037 -0.238 0.000 0.756 312 A CB 0.563 19.409 19.000 -0.257 0.000 0.986 312 A HN 0.960 nan 8.150 nan 0.000 0.505 313 Q N 1.282 120.760 119.800 -0.536 0.000 2.135 313 Q HA -0.168 4.181 4.340 0.016 0.000 0.204 313 Q C 0.485 175.725 176.000 -1.266 0.000 0.981 313 Q CA 2.042 57.308 55.803 -0.896 0.000 0.856 313 Q CB -0.055 28.083 28.738 -1.000 0.000 0.902 313 Q HN 0.899 nan 8.270 nan 0.000 0.425 314 W N -0.076 121.025 121.300 -0.333 0.000 3.067 314 W HA 0.210 4.880 4.660 0.016 0.000 0.417 314 W C 0.102 176.561 176.519 -0.100 0.000 1.029 314 W CA -0.386 56.862 57.345 -0.160 0.000 1.992 314 W CB 0.191 29.699 29.460 0.081 0.000 1.122 314 W HN 0.339 nan 8.180 nan 0.000 0.681 315 H N -0.205 118.969 119.070 0.172 0.000 1.452 315 H HA -0.391 4.174 4.556 0.016 0.000 0.090 315 H C 1.725 177.208 175.328 0.258 0.000 0.964 315 H CA 1.863 58.004 56.048 0.155 0.000 1.901 315 H CB -1.174 28.640 29.762 0.087 0.000 2.257 315 H HN 0.190 nan 8.280 nan 0.000 0.961 316 D N 0.619 121.238 120.400 0.365 0.000 2.221 316 D HA -0.201 4.449 4.640 0.016 0.000 0.204 316 D C 1.916 178.340 176.300 0.207 0.000 0.982 316 D CA 1.797 55.950 54.000 0.255 0.000 0.857 316 D CB -0.505 40.374 40.800 0.132 0.000 0.934 316 D HN 0.641 nan 8.370 nan 0.000 0.475 317 Q N 0.665 120.615 119.800 0.249 0.000 2.119 317 Q HA -0.115 4.235 4.340 0.016 0.000 0.201 317 Q C 2.088 178.186 176.000 0.163 0.000 0.972 317 Q CA 1.386 57.309 55.803 0.200 0.000 0.847 317 Q CB 0.116 29.011 28.738 0.261 0.000 0.903 317 Q HN 0.135 nan 8.270 nan 0.000 0.433 318 S N -0.308 115.503 115.700 0.184 0.000 2.355 318 S HA -0.146 4.334 4.470 0.016 0.000 0.222 318 S C 1.628 176.195 174.600 -0.055 0.000 1.031 318 S CA 1.021 59.269 58.200 0.081 0.000 0.993 318 S CB -0.382 62.794 63.200 -0.040 0.000 0.859 318 S HN 0.538 nan 8.310 nan 0.000 0.453 319 H N 0.422 119.510 119.070 0.030 0.000 2.387 319 H HA 0.009 4.574 4.556 0.016 0.000 0.299 319 H C 2.228 177.522 175.328 -0.057 0.000 1.090 319 H CA 1.214 57.248 56.048 -0.022 0.000 1.332 319 H CB -0.521 29.215 29.762 -0.043 0.000 1.386 319 H HN 0.229 nan 8.280 nan 0.000 0.516 320 L N 1.418 122.656 121.223 0.024 0.000 2.083 320 L HA -0.132 4.218 4.340 0.016 0.000 0.209 320 L C 1.903 178.775 176.870 0.003 0.000 1.083 320 L CA 1.393 56.150 54.840 -0.139 0.000 0.752 320 L CB -0.530 41.423 42.059 -0.176 0.000 0.899 320 L HN 0.123 nan 8.230 nan 0.000 0.433 321 N N -0.271 118.493 118.700 0.106 0.000 2.188 321 N HA -0.206 4.544 4.740 0.016 0.000 0.184 321 N C 1.816 177.356 175.510 0.050 0.000 1.018 321 N CA 1.157 54.327 53.050 0.201 0.000 0.858 321 N CB 0.004 38.591 38.487 0.167 0.000 0.989 321 N HN 0.270 nan 8.380 nan 0.000 0.426 322 K N 0.821 121.193 120.400 -0.047 0.000 2.057 322 K HA -0.136 4.193 4.320 0.016 0.000 0.206 322 K C 2.014 178.576 176.600 -0.064 0.000 1.050 322 K CA 0.996 57.218 56.287 -0.109 0.000 0.935 322 K CB -0.784 31.662 32.500 -0.091 0.000 0.715 322 K HN 0.164 nan 8.250 nan 0.000 0.439 323 Y N -0.028 120.181 120.300 -0.152 0.000 2.097 323 Y HA -0.168 4.391 4.550 0.016 0.000 0.282 323 Y C 1.672 177.472 175.900 -0.167 0.000 1.152 323 Y CA 2.142 60.108 58.100 -0.224 0.000 1.136 323 Y CB -0.445 37.771 38.460 -0.407 0.000 0.975 323 Y HN 0.104 nan 8.280 nan 0.000 0.498 324 F N -1.003 118.978 119.950 0.052 0.000 2.408 324 F HA -0.189 4.347 4.527 0.014 0.000 0.300 324 F C 2.068 177.824 175.800 -0.073 0.000 1.090 324 F CA 0.346 58.316 58.000 -0.050 0.000 1.427 324 F CB -0.094 38.811 39.000 -0.159 0.000 1.070 324 F HN 0.229 nan 8.300 nan 0.000 0.549 325 L N 0.120 121.400 121.223 0.095 0.000 2.072 325 L HA -0.118 4.232 4.340 0.016 0.000 0.205 325 L C 1.873 178.653 176.870 -0.150 0.000 1.079 325 L CA 1.735 56.567 54.840 -0.014 0.000 0.752 325 L CB -0.539 41.460 42.059 -0.099 0.000 0.906 325 L HN 0.061 nan 8.230 nan 0.000 0.436 326 L N -0.497 120.595 121.223 -0.218 0.000 2.131 326 L HA -0.023 4.327 4.340 0.016 0.000 0.206 326 L C 0.317 176.995 176.870 -0.321 0.000 1.087 326 L CA 0.546 55.228 54.840 -0.262 0.000 0.767 326 L CB -0.370 41.522 42.059 -0.279 0.000 0.917 326 L HN 0.303 nan 8.230 nan 0.000 0.441 327 N N 1.224 119.662 118.700 -0.436 0.000 2.800 327 N HA 0.139 4.889 4.740 0.016 0.000 0.240 327 N C -0.838 174.560 175.510 -0.186 0.000 1.096 327 N CA -0.308 52.512 53.050 -0.383 0.000 0.877 327 N CB 1.029 39.110 38.487 -0.677 0.000 1.138 327 N HN 0.027 nan 8.380 nan 0.000 0.509 328 K N 2.007 122.234 120.400 -0.289 0.000 2.511 328 K HA 0.087 4.416 4.320 0.016 0.000 0.280 328 K C -1.993 174.575 176.600 -0.053 0.000 1.008 328 K CA -0.872 55.173 56.287 -0.403 0.000 1.050 328 K CB 0.169 31.908 32.500 -1.267 0.000 0.889 328 K HN 0.333 nan 8.250 nan 0.000 0.484 329 P HA 0.014 nan 4.420 nan 0.000 0.272 329 P C 0.533 177.996 177.300 0.273 0.000 1.223 329 P CA -0.097 63.036 63.100 0.055 0.000 0.784 329 P CB 0.458 31.904 31.700 -0.423 0.000 0.923 330 T N -1.514 113.158 114.554 0.196 0.000 3.100 330 T HA 0.102 4.462 4.350 0.016 0.000 0.253 330 T C 0.505 175.279 174.700 0.124 0.000 1.118 330 T CA 0.394 62.620 62.100 0.210 0.000 1.058 330 T CB 0.003 68.970 68.868 0.166 0.000 0.953 330 T HN 0.507 nan 8.240 nan 0.000 0.515 331 K N 0.185 120.622 120.400 0.062 0.000 2.572 331 K HA 0.587 4.916 4.320 0.016 0.000 0.263 331 K C -2.114 174.442 176.600 -0.073 0.000 0.932 331 K CA -0.898 55.377 56.287 -0.021 0.000 0.838 331 K CB 1.793 34.275 32.500 -0.029 0.000 1.366 331 K HN 0.175 nan 8.250 nan 0.000 0.425 332 I N 4.630 125.130 120.570 -0.117 0.000 2.569 332 I HA 0.376 4.555 4.170 0.016 0.000 0.296 332 I C -0.608 175.390 176.117 -0.198 0.000 1.028 332 I CA -1.112 60.102 61.300 -0.144 0.000 1.082 332 I CB 1.838 39.736 38.000 -0.171 0.000 1.264 332 I HN 0.411 nan 8.210 nan 0.000 0.429 333 L N 4.324 125.425 121.223 -0.202 0.000 2.309 333 L HA 0.414 4.764 4.340 0.016 0.000 0.282 333 L C 0.628 177.321 176.870 -0.295 0.000 1.036 333 L CA -0.507 54.139 54.840 -0.324 0.000 0.806 333 L CB 1.707 43.536 42.059 -0.384 0.000 1.220 333 L HN 0.705 nan 8.230 nan 0.000 0.429 334 S N 2.393 117.809 115.700 -0.473 0.000 2.600 334 S HA 0.225 4.705 4.470 0.016 0.000 0.265 334 S C -1.884 172.430 174.600 -0.477 0.000 1.325 334 S CA -0.935 56.695 58.200 -0.950 0.000 1.002 334 S CB 0.868 62.823 63.200 -2.075 0.000 0.921 334 S HN 0.442 nan 8.310 nan 0.000 0.554 335 P HA -0.035 nan 4.420 nan 0.000 0.226 335 P C 0.755 178.046 177.300 -0.014 0.000 1.146 335 P CA 1.008 64.048 63.100 -0.101 0.000 0.773 335 P CB -0.081 31.567 31.700 -0.086 0.000 0.772 336 E N -1.815 118.228 120.200 -0.261 0.000 2.204 336 E HA -0.177 4.183 4.350 0.016 0.000 0.195 336 E C 0.971 177.414 176.600 -0.263 0.000 0.990 336 E CA 0.937 57.166 56.400 -0.286 0.000 0.821 336 E CB -0.458 29.034 29.700 -0.348 0.000 0.750 336 E HN 0.443 nan 8.360 nan 0.000 0.477 337 Y N -1.221 119.012 120.300 -0.112 0.000 2.529 337 Y HA 0.081 4.641 4.550 0.017 0.000 0.290 337 Y C 0.770 176.765 175.900 0.158 0.000 1.177 337 Y CA 0.015 58.086 58.100 -0.048 0.000 1.305 337 Y CB 0.723 39.041 38.460 -0.236 0.000 1.047 337 Y HN 0.003 nan 8.280 nan 0.000 0.522 338 C N 1.241 120.723 119.300 0.304 0.000 3.079 338 C HA 0.146 4.616 4.460 0.016 0.000 0.246 338 C C -0.757 174.550 174.990 0.529 0.000 1.025 338 C CA -1.109 58.161 59.018 0.420 0.000 1.081 338 C CB -1.249 26.759 27.740 0.447 0.000 1.757 338 C HN 0.530 nan 8.230 nan 0.000 0.646 339 W N 2.840 124.197 121.300 0.096 0.000 2.438 339 W HA 0.475 5.145 4.660 0.015 0.000 0.324 339 W C -0.843 175.406 176.519 -0.451 0.000 1.119 339 W CA 0.173 57.384 57.345 -0.224 0.000 1.221 339 W CB 1.216 30.431 29.460 -0.407 0.000 1.253 339 W HN 0.534 nan 8.180 nan 0.000 0.555 340 D N 4.163 123.409 120.400 -1.924 0.000 2.427 340 D HA 0.113 4.763 4.640 0.016 0.000 0.226 340 D C 0.316 175.756 176.300 -1.433 0.000 1.076 340 D CA -0.394 52.621 54.000 -1.641 0.000 0.849 340 D CB 0.443 39.984 40.800 -2.098 0.000 1.052 340 D HN 0.309 nan 8.370 nan 0.000 0.515 341 Y N 1.568 121.523 120.300 -0.575 0.000 2.569 341 Y HA -0.124 4.436 4.550 0.016 0.000 0.293 341 Y C 1.704 177.436 175.900 -0.281 0.000 1.144 341 Y CA 0.943 58.901 58.100 -0.235 0.000 1.321 341 Y CB -0.116 38.300 38.460 -0.072 0.000 0.982 341 Y HN 0.647 nan 8.280 nan 0.000 0.558 342 H N -0.976 117.986 119.070 -0.181 0.000 2.489 342 H HA -0.116 4.449 4.556 0.016 0.000 0.293 342 H C 1.923 177.128 175.328 -0.205 0.000 1.066 342 H CA 1.541 57.549 56.048 -0.067 0.000 1.305 342 H CB -0.123 29.697 29.762 0.096 0.000 1.386 342 H HN 0.369 nan 8.280 nan 0.000 0.551 343 I N -0.740 119.528 120.570 -0.503 0.000 2.617 343 I HA 0.035 4.215 4.170 0.016 0.000 0.256 343 I C 1.530 177.546 176.117 -0.169 0.000 1.167 343 I CA 0.629 61.528 61.300 -0.670 0.000 1.469 343 I CB 0.048 37.320 38.000 -1.214 0.000 1.098 343 I HN 0.480 nan 8.210 nan 0.000 0.436 344 G N 1.109 109.920 108.800 0.017 0.000 2.408 344 G HA2 -0.111 3.859 3.960 0.016 0.000 0.204 344 G HA3 -0.111 3.859 3.960 0.016 0.000 0.204 344 G C -1.104 173.981 174.900 0.309 0.000 1.186 344 G CA -0.463 44.725 45.100 0.147 0.000 1.139 344 G HN 0.019 nan 8.290 nan 0.000 0.563 345 L N 2.304 123.629 121.223 0.170 0.000 2.420 345 L HA 0.490 4.840 4.340 0.016 0.000 0.260 345 L C -1.686 175.144 176.870 -0.067 0.000 1.508 345 L CA -0.914 53.934 54.840 0.015 0.000 0.835 345 L CB 0.820 42.908 42.059 0.049 0.000 1.018 345 L HN 0.696 nan 8.230 nan 0.000 0.520 346 P HA 0.187 nan 4.420 nan 0.000 0.271 346 P C 0.839 178.080 177.300 -0.098 0.000 1.233 346 P CA 0.080 63.153 63.100 -0.046 0.000 0.789 346 P CB 0.933 32.650 31.700 0.029 0.000 0.951 347 A N 1.110 123.894 122.820 -0.059 0.000 1.986 347 A HA -0.218 4.111 4.320 0.016 0.000 0.220 347 A C 1.774 179.303 177.584 -0.091 0.000 1.171 347 A CA 2.007 54.001 52.037 -0.072 0.000 0.640 347 A CB -1.025 17.941 19.000 -0.056 0.000 0.811 347 A HN 0.555 nan 8.150 nan 0.000 0.451 348 D N -0.140 120.219 120.400 -0.068 0.000 2.178 348 D HA -0.062 4.588 4.640 0.016 0.000 0.201 348 D C 0.519 176.793 176.300 -0.043 0.000 0.980 348 D CA 0.648 54.607 54.000 -0.068 0.000 0.842 348 D CB -0.175 40.668 40.800 0.070 0.000 0.948 348 D HN 0.297 nan 8.370 nan 0.000 0.472 349 I N 2.251 122.689 120.570 -0.219 0.000 2.260 349 I HA 0.017 4.197 4.170 0.016 0.000 0.297 349 I C 1.368 177.323 176.117 -0.270 0.000 1.143 349 I CA -0.076 60.986 61.300 -0.397 0.000 1.271 349 I CB 0.580 37.970 38.000 -1.016 0.000 1.461 349 I HN -0.222 nan 8.210 nan 0.000 0.530 350 K N 3.810 124.128 120.400 -0.135 0.000 2.116 350 K HA 0.118 4.448 4.320 0.016 0.000 0.203 350 K C 0.339 176.879 176.600 -0.101 0.000 1.052 350 K CA 0.733 56.962 56.287 -0.096 0.000 0.952 350 K CB 0.298 32.775 32.500 -0.040 0.000 0.729 350 K HN 0.373 nan 8.250 nan 0.000 0.446 351 L N 0.481 121.631 121.223 -0.121 0.000 2.661 351 L HA 0.231 4.580 4.340 0.016 0.000 0.263 351 L C -1.410 175.358 176.870 -0.170 0.000 0.956 351 L CA -0.428 54.347 54.840 -0.108 0.000 0.918 351 L CB 1.889 43.912 42.059 -0.061 0.000 1.280 351 L HN -0.275 nan 8.230 nan 0.000 0.416 352 V N 5.886 125.713 119.914 -0.144 0.000 2.508 352 V HA 0.186 4.315 4.120 0.016 0.000 0.281 352 V C 0.895 176.923 176.094 -0.110 0.000 1.041 352 V CA -0.104 62.112 62.300 -0.139 0.000 1.016 352 V CB 0.967 32.772 31.823 -0.032 0.000 0.984 352 V HN 0.770 nan 8.190 nan 0.000 0.478 353 K N 3.484 123.775 120.400 -0.182 0.000 2.284 353 K HA 0.349 4.678 4.320 0.016 0.000 0.198 353 K C 0.240 176.905 176.600 0.108 0.000 1.048 353 K CA 0.587 56.823 56.287 -0.086 0.000 0.987 353 K CB 0.324 32.654 32.500 -0.284 0.000 0.800 353 K HN 0.683 nan 8.250 nan 0.000 0.486 354 M N 0.053 119.706 119.600 0.089 0.000 2.414 354 M HA 0.280 4.769 4.480 0.016 0.000 0.287 354 M C -1.736 174.662 176.300 0.165 0.000 1.181 354 M CA -0.437 54.898 55.300 0.059 0.000 0.933 354 M CB 2.106 34.667 32.600 -0.064 0.000 1.732 354 M HN 0.041 nan 8.290 nan 0.000 0.486 355 S N 2.132 117.951 115.700 0.198 0.000 2.568 355 S HA 0.744 5.224 4.470 0.016 0.000 0.293 355 S C -1.506 173.321 174.600 0.378 0.000 1.089 355 S CA -0.710 57.683 58.200 0.321 0.000 0.945 355 S CB 0.955 64.410 63.200 0.425 0.000 1.077 355 S HN 0.691 nan 8.310 nan 0.000 0.485 356 W N 2.017 123.372 121.300 0.092 0.000 2.181 356 W HA 0.341 5.011 4.660 0.016 0.000 0.335 356 W C 1.064 177.639 176.519 0.094 0.000 1.310 356 W CA -0.627 56.768 57.345 0.083 0.000 1.226 356 W CB 0.064 29.592 29.460 0.113 0.000 1.155 356 W HN 0.599 nan 8.180 nan 0.000 0.565 357 Q N 1.082 121.028 119.800 0.243 0.000 2.443 357 Q HA 0.019 4.368 4.340 0.016 0.000 0.232 357 Q C 1.546 177.701 176.000 0.257 0.000 1.026 357 Q CA 0.579 56.498 55.803 0.194 0.000 0.924 357 Q CB 0.535 29.323 28.738 0.083 0.000 1.256 357 Q HN 0.611 nan 8.270 nan 0.000 0.519 358 T N 1.682 116.378 114.554 0.237 0.000 2.719 358 T HA -0.370 3.990 4.350 0.016 0.000 0.254 358 T C 1.389 176.306 174.700 0.361 0.000 1.106 358 T CA 3.600 65.860 62.100 0.267 0.000 1.146 358 T CB -0.379 68.598 68.868 0.182 0.000 0.839 358 T HN 0.836 nan 8.240 nan 0.000 0.473 359 K N -1.357 119.179 120.400 0.227 0.000 2.620 359 K HA 0.298 4.628 4.320 0.016 0.000 0.398 359 K C 1.052 177.689 176.600 0.062 0.000 0.503 359 K CA 2.136 58.511 56.287 0.147 0.000 1.722 359 K CB -2.020 nan 32.500 nan 0.000 0.818 359 K HN 1.824 nan 8.250 nan 0.000 0.476 360 E N -3.823 116.418 120.200 0.067 0.000 2.424 360 E HA 0.547 4.906 4.350 0.016 0.000 0.237 360 E C 1.331 177.920 176.600 -0.018 0.000 1.207 360 E CA 3.237 59.634 56.400 -0.005 0.000 1.295 360 E CB -2.074 nan 29.700 nan 0.000 2.000 360 E HN 2.697 nan 8.360 nan 0.000 0.621 361 Y N -2.844 117.435 120.300 -0.036 0.000 4.585 361 Y HA 0.154 4.714 4.550 0.016 0.000 0.316 361 Y C 1.225 177.110 175.900 -0.026 0.000 0.911 361 Y CA 2.518 60.604 58.100 -0.023 0.000 1.491 361 Y CB -2.289 nan 38.460 nan 0.000 0.771 361 Y HN 2.624 nan 8.280 nan 0.000 0.395 362 N N -1.141 117.529 118.700 -0.050 0.000 3.490 362 N HA 0.812 5.562 4.740 0.016 0.000 0.213 362 N C 1.783 177.267 175.510 -0.043 0.000 1.237 362 N CA 1.647 54.673 53.050 -0.040 0.000 1.142 362 N CB -0.505 nan 38.487 nan 0.000 1.246 362 N HN 2.067 nan 8.380 nan 0.000 0.684 363 V N -0.666 119.185 119.914 -0.106 0.000 4.690 363 V HA 0.679 4.809 4.120 0.016 0.000 0.267 363 V C 2.698 178.764 176.094 -0.048 0.000 1.088 363 V CA 2.114 64.380 62.300 -0.056 0.000 0.686 363 V CB -0.843 nan 31.823 nan 0.000 1.152 363 V HN 2.180 nan 8.190 nan 0.000 0.353 364 V N -1.752 118.187 119.914 0.040 0.000 0.489 364 V HA -0.365 3.765 4.120 0.016 0.000 0.092 364 V C 1.193 177.560 176.094 0.454 0.000 2.367 364 V CA 3.336 65.793 62.300 0.262 0.000 3.630 364 V CB -1.718 nan 31.823 nan 0.000 0.914 364 V HN 1.103 nan 8.190 nan 0.000 0.957 365 R N 0.000 120.644 120.500 0.240 0.000 2.786 365 R HA 0.000 4.350 4.340 0.016 0.000 0.208 365 R CA 0.000 56.197 56.100 0.162 0.000 0.921 365 R CB 0.000 30.331 30.300 0.051 0.000 0.687 365 R HN 0.000 nan 8.270 nan 0.000 0.535