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 1q5q_1_G DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.593 177.584 0.015 0.000 1.274 9 A CA 0.000 52.041 52.037 0.007 0.000 0.836 9 A CB 0.000 19.005 19.000 0.009 0.000 0.831 10 E N -0.287 119.925 120.200 0.021 0.000 2.358 10 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 10 E C 1.619 178.240 176.600 0.036 0.000 1.010 10 E CA 0.967 57.387 56.400 0.033 0.000 0.856 10 E CB 0.040 29.758 29.700 0.031 0.000 0.795 10 E HN 0.450 nan 8.360 nan 0.000 0.504 11 Q N 0.282 120.096 119.800 0.025 0.000 2.245 11 Q HA -0.047 4.293 4.340 -0.000 0.000 0.201 11 Q C 2.087 178.098 176.000 0.019 0.000 0.955 11 Q CA 0.442 56.259 55.803 0.024 0.000 0.870 11 Q CB 0.161 28.908 28.738 0.016 0.000 0.945 11 Q HN 0.404 nan 8.270 nan 0.000 0.461 12 I N 0.616 121.189 120.570 0.006 0.000 2.099 12 I HA -0.276 3.894 4.170 -0.000 0.000 0.239 12 I C 2.092 178.195 176.117 -0.023 0.000 1.066 12 I CA 1.241 62.530 61.300 -0.018 0.000 1.324 12 I CB -1.168 36.812 38.000 -0.034 0.000 1.037 12 I HN 0.227 nan 8.210 nan 0.000 0.401 13 M N -0.103 119.499 119.600 0.004 0.000 2.279 13 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 13 M C 2.283 178.680 176.300 0.162 0.000 1.062 13 M CA 1.253 56.589 55.300 0.060 0.000 1.099 13 M CB -1.470 31.222 32.600 0.154 0.000 1.394 13 M HN 0.171 nan 8.290 nan 0.000 0.426 14 R N 1.208 121.772 120.500 0.107 0.000 2.070 14 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 14 R C 1.666 178.025 176.300 0.098 0.000 1.137 14 R CA 1.817 57.981 56.100 0.107 0.000 0.945 14 R CB -0.384 29.955 30.300 0.066 0.000 0.845 14 R HN 0.272 nan 8.270 nan 0.000 0.430 15 D N -0.156 120.276 120.400 0.054 0.000 2.097 15 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 15 D C 1.966 178.286 176.300 0.032 0.000 0.984 15 D CA 1.008 55.027 54.000 0.032 0.000 0.826 15 D CB -0.174 40.630 40.800 0.006 0.000 0.973 15 D HN 0.186 nan 8.370 nan 0.000 0.460 16 R N 0.624 121.128 120.500 0.008 0.000 2.091 16 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 16 R C 2.354 178.752 176.300 0.164 0.000 1.136 16 R CA 0.955 57.034 56.100 -0.034 0.000 0.959 16 R CB -0.899 29.203 30.300 -0.331 0.000 0.856 16 R HN 0.112 nan 8.270 nan 0.000 0.437 17 S N 0.641 116.547 115.700 0.345 0.000 2.368 17 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 17 S C 1.801 176.445 174.600 0.074 0.000 1.030 17 S CA 1.044 59.490 58.200 0.409 0.000 0.999 17 S CB 0.044 63.510 63.200 0.443 0.000 0.844 17 S HN 0.221 nan 8.310 nan 0.000 0.459 18 E N 1.090 121.330 120.200 0.067 0.000 2.077 18 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 18 E C 2.132 178.707 176.600 -0.042 0.000 0.989 18 E CA 0.842 57.248 56.400 0.011 0.000 0.800 18 E CB -0.652 29.064 29.700 0.027 0.000 0.746 18 E HN 0.564 nan 8.360 nan 0.000 0.452 19 L N 0.495 121.697 121.223 -0.035 0.000 2.042 19 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 19 L C 2.279 179.088 176.870 -0.102 0.000 1.076 19 L CA 1.910 56.722 54.840 -0.048 0.000 0.749 19 L CB -0.254 41.788 42.059 -0.028 0.000 0.893 19 L HN 0.066 nan 8.230 nan 0.000 0.432 20 A N -0.132 122.564 122.820 -0.206 0.000 1.873 20 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 20 A C 2.445 179.798 177.584 -0.383 0.000 1.186 20 A CA 1.651 53.460 52.037 -0.381 0.000 0.616 20 A CB -0.701 17.787 19.000 -0.853 0.000 0.823 20 A HN 0.523 nan 8.150 nan 0.000 0.442 21 R N 0.054 120.308 120.500 -0.409 0.000 2.083 21 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 21 R C 2.122 178.388 176.300 -0.057 0.000 1.137 21 R CA 2.067 58.076 56.100 -0.152 0.000 0.951 21 R CB -0.280 30.001 30.300 -0.032 0.000 0.851 21 R HN 0.536 nan 8.270 nan 0.000 0.434 22 K N -0.824 119.544 120.400 -0.053 0.000 2.026 22 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 22 K C 2.116 178.707 176.600 -0.015 0.000 1.048 22 K CA 1.342 57.616 56.287 -0.021 0.000 0.929 22 K CB -0.350 32.140 32.500 -0.016 0.000 0.713 22 K HN 0.387 nan 8.250 nan 0.000 0.439 23 G N 1.472 110.255 108.800 -0.029 0.000 2.442 23 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 23 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 23 G C 1.491 176.399 174.900 0.013 0.000 1.141 23 G CA 0.782 45.877 45.100 -0.009 0.000 0.763 23 G HN 0.156 nan 8.290 nan 0.000 0.554 24 I N 0.997 121.573 120.570 0.010 0.000 2.333 24 I HA -0.021 4.149 4.170 -0.000 0.000 0.246 24 I C 3.163 179.304 176.117 0.040 0.000 1.106 24 I CA 0.790 62.115 61.300 0.042 0.000 1.411 24 I CB -0.132 37.902 38.000 0.057 0.000 1.082 24 I HN 0.213 nan 8.210 nan 0.000 0.420 25 A N 0.551 123.388 122.820 0.028 0.000 2.067 25 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 25 A C 2.380 179.979 177.584 0.026 0.000 1.158 25 A CA 1.168 53.222 52.037 0.028 0.000 0.661 25 A CB -0.594 18.420 19.000 0.024 0.000 0.801 25 A HN 0.335 nan 8.150 nan 0.000 0.452 26 R N -0.477 120.038 120.500 0.024 0.000 2.236 26 R HA 0.047 4.387 4.340 -0.000 0.000 0.208 26 R C 1.232 177.550 176.300 0.031 0.000 1.036 26 R CA 0.650 56.764 56.100 0.023 0.000 1.001 26 R CB -0.171 30.140 30.300 0.018 0.000 0.896 26 R HN 0.481 nan 8.270 nan 0.000 0.464 27 G N -0.048 108.777 108.800 0.042 0.000 2.543 27 G HA2 0.272 4.232 3.960 -0.000 0.000 0.290 27 G HA3 0.272 4.232 3.960 -0.000 0.000 0.290 27 G C -0.552 174.376 174.900 0.047 0.000 1.310 27 G CA -0.695 44.438 45.100 0.054 0.000 1.025 27 G HN 0.168 nan 8.290 nan 0.000 0.502 28 R N -1.127 119.404 120.500 0.052 0.000 2.571 28 R HA 0.495 4.835 4.340 -0.000 0.000 0.259 28 R C -0.099 176.223 176.300 0.037 0.000 1.226 28 R CA -0.340 55.785 56.100 0.042 0.000 1.157 28 R CB 0.485 30.811 30.300 0.044 0.000 1.220 28 R HN 0.428 nan 8.270 nan 0.000 0.605 29 S N -0.498 115.220 115.700 0.030 0.000 2.704 29 S HA 0.608 5.078 4.470 -0.000 0.000 0.305 29 S C -0.856 173.759 174.600 0.025 0.000 1.107 29 S CA -0.786 57.429 58.200 0.025 0.000 0.993 29 S CB 2.084 65.297 63.200 0.023 0.000 1.110 29 S HN 0.254 nan 8.310 nan 0.000 0.534 30 V N 1.331 121.259 119.914 0.023 0.000 2.888 30 V HA 0.563 4.683 4.120 -0.000 0.000 0.309 30 V C -1.196 174.922 176.094 0.041 0.000 1.114 30 V CA -0.659 61.662 62.300 0.034 0.000 0.940 30 V CB 2.093 33.929 31.823 0.021 0.000 1.021 30 V HN 0.652 nan 8.190 nan 0.000 0.426 31 V N 3.944 123.887 119.914 0.049 0.000 2.531 31 V HA 0.648 4.768 4.120 -0.000 0.000 0.301 31 V C -0.634 175.481 176.094 0.035 0.000 1.034 31 V CA -0.621 61.704 62.300 0.041 0.000 0.865 31 V CB 2.004 33.831 31.823 0.008 0.000 0.995 31 V HN 0.603 nan 8.190 nan 0.000 0.424 32 V N 6.209 126.138 119.914 0.025 0.000 2.487 32 V HA 0.720 4.840 4.120 -0.000 0.000 0.298 32 V C -0.614 175.467 176.094 -0.022 0.000 1.028 32 V CA -0.523 61.730 62.300 -0.079 0.000 0.860 32 V CB 1.545 33.311 31.823 -0.095 0.000 0.991 32 V HN 0.808 nan 8.190 nan 0.000 0.427 33 L N 1.993 123.189 121.223 -0.044 0.000 2.415 33 L HA 0.855 5.195 4.340 -0.000 0.000 0.256 33 L C -0.294 176.673 176.870 0.163 0.000 1.010 33 L CA -0.531 54.365 54.840 0.093 0.000 0.826 33 L CB 1.846 44.001 42.059 0.160 0.000 1.405 33 L HN 0.353 nan 8.230 nan 0.000 0.410 34 T N 2.349 117.058 114.554 0.258 0.000 2.799 34 T HA 0.749 5.099 4.350 -0.000 0.000 0.286 34 T C -0.608 174.356 174.700 0.441 0.000 0.973 34 T CA 0.104 62.380 62.100 0.293 0.000 1.035 34 T CB 0.332 69.341 68.868 0.236 0.000 0.932 34 T HN 0.605 nan 8.240 nan 0.000 0.469 35 F N 0.919 120.915 119.950 0.077 0.000 2.980 35 F HA 0.613 5.140 4.527 -0.000 0.000 0.335 35 F C 1.338 177.149 175.800 0.018 0.000 1.210 35 F CA -1.620 56.403 58.000 0.038 0.000 0.986 35 F CB 0.683 39.690 39.000 0.011 0.000 1.469 35 F HN 0.386 nan 8.300 nan 0.000 0.519 36 R N 0.166 120.625 120.500 -0.068 0.000 2.103 36 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 36 R C 0.736 176.788 176.300 -0.414 0.000 1.142 36 R CA 2.605 58.602 56.100 -0.172 0.000 0.960 36 R CB -0.610 29.702 30.300 0.020 0.000 0.858 36 R HN 0.755 nan 8.270 nan 0.000 0.439 37 D N -1.683 118.187 120.400 -0.884 0.000 2.333 37 D HA 0.143 4.783 4.640 -0.000 0.000 0.208 37 D C 1.016 176.942 176.300 -0.624 0.000 0.984 37 D CA 1.125 54.751 54.000 -0.625 0.000 0.873 37 D CB 1.184 41.785 40.800 -0.330 0.000 0.935 37 D HN 0.542 nan 8.370 nan 0.000 0.521 38 G N -0.401 107.834 108.800 -0.941 0.000 1.969 38 G HA2 0.011 3.971 3.960 -0.000 0.000 0.055 38 G HA3 0.011 3.971 3.960 -0.000 0.000 0.055 38 G C -1.239 173.493 174.900 -0.281 0.000 0.734 38 G CA -0.143 44.704 45.100 -0.421 0.000 1.109 38 G HN 0.070 nan 8.290 nan 0.000 0.348 39 V N 1.121 121.031 119.914 -0.007 0.000 2.789 39 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 39 V C -0.991 175.250 176.094 0.245 0.000 1.073 39 V CA -0.591 61.781 62.300 0.118 0.000 0.921 39 V CB 1.790 33.578 31.823 -0.057 0.000 1.009 39 V HN 0.923 nan 8.190 nan 0.000 0.426 40 L N 4.200 125.477 121.223 0.090 0.000 2.346 40 L HA 0.745 5.085 4.340 -0.000 0.000 0.276 40 L C -1.395 175.294 176.870 -0.302 0.000 1.006 40 L CA 0.046 54.850 54.840 -0.060 0.000 0.817 40 L CB 1.443 43.355 42.059 -0.246 0.000 1.272 40 L HN 0.473 nan 8.230 nan 0.000 0.421 41 F N 4.740 124.726 119.950 0.060 0.000 2.426 41 F HA 0.635 5.162 4.527 -0.000 0.000 0.348 41 F C -0.283 175.533 175.800 0.027 0.000 1.124 41 F CA -0.741 57.296 58.000 0.062 0.000 1.008 41 F CB 1.943 41.008 39.000 0.109 0.000 1.139 41 F HN 0.093 nan 8.300 nan 0.000 0.452 42 V N 3.420 123.431 119.914 0.162 0.000 2.419 42 V HA 0.775 4.895 4.120 -0.000 0.000 0.287 42 V C -0.455 175.697 176.094 0.097 0.000 1.017 42 V CA -0.719 61.638 62.300 0.095 0.000 0.844 42 V CB 1.255 33.093 31.823 0.025 0.000 1.011 42 V HN 0.864 nan 8.190 nan 0.000 0.429 43 A N 3.633 126.516 122.820 0.104 0.000 2.365 43 A HA 0.771 5.091 4.320 -0.000 0.000 0.318 43 A C -0.274 177.351 177.584 0.068 0.000 1.091 43 A CA -0.696 51.392 52.037 0.085 0.000 0.763 43 A CB 1.027 20.086 19.000 0.098 0.000 1.248 43 A HN 0.762 nan 8.150 nan 0.000 0.442 44 E N 1.541 121.772 120.200 0.053 0.000 2.166 44 E HA 0.239 4.589 4.350 -0.000 0.000 0.279 44 E C -0.874 175.759 176.600 0.056 0.000 1.095 44 E CA -0.007 56.421 56.400 0.046 0.000 0.888 44 E CB 0.441 30.162 29.700 0.035 0.000 1.041 44 E HN 0.473 nan 8.360 nan 0.000 0.414 45 N N 4.087 122.820 118.700 0.056 0.000 2.616 45 N HA 0.120 4.860 4.740 -0.000 0.000 0.281 45 N C -2.298 173.234 175.510 0.037 0.000 1.145 45 N CA -1.591 51.493 53.050 0.056 0.000 0.919 45 N CB 1.399 39.938 38.487 0.086 0.000 1.509 45 N HN 0.078 nan 8.380 nan 0.000 0.537 46 P HA -0.030 nan 4.420 nan 0.000 0.223 46 P C 0.278 177.575 177.300 -0.005 0.000 1.151 46 P CA 0.469 63.574 63.100 0.007 0.000 0.787 46 P CB 0.400 32.101 31.700 0.000 0.000 0.788 47 S N -0.090 115.597 115.700 -0.022 0.000 2.610 47 S HA 0.292 4.762 4.470 -0.000 0.000 0.273 47 S C 1.127 175.698 174.600 -0.049 0.000 1.274 47 S CA -0.001 58.167 58.200 -0.055 0.000 1.023 47 S CB 0.418 63.552 63.200 -0.110 0.000 0.962 47 S HN 0.211 nan 8.310 nan 0.000 0.523 48 T N 0.718 115.237 114.554 -0.058 0.000 3.040 48 T HA 0.450 4.800 4.350 -0.000 0.000 0.266 48 T C 1.111 175.750 174.700 -0.103 0.000 1.005 48 T CA 0.208 62.297 62.100 -0.017 0.000 0.906 48 T CB 0.300 69.189 68.868 0.036 0.000 1.082 48 T HN 0.530 nan 8.240 nan 0.000 0.531 49 A N 1.439 124.139 122.820 -0.200 0.000 1.963 49 A HA 0.599 4.919 4.320 -0.000 0.000 0.207 49 A C 0.775 178.103 177.584 -0.427 0.000 1.243 49 A CA 0.059 51.965 52.037 -0.218 0.000 0.728 49 A CB -0.005 18.922 19.000 -0.122 0.000 0.895 49 A HN 0.485 nan 8.150 nan 0.000 0.467 50 L N 2.499 123.465 121.223 -0.429 0.000 2.265 50 L HA 0.378 4.718 4.340 -0.000 0.000 0.289 50 L C -0.475 176.189 176.870 -0.345 0.000 1.033 50 L CA -0.753 53.845 54.840 -0.404 0.000 0.814 50 L CB 0.799 42.547 42.059 -0.517 0.000 1.203 50 L HN 0.361 nan 8.230 nan 0.000 0.423 51 H N 2.703 121.900 119.070 0.213 0.000 2.508 51 H HA 0.378 4.934 4.556 -0.000 0.000 0.344 51 H C -0.226 175.351 175.328 0.416 0.000 1.192 51 H CA -0.626 55.575 56.048 0.256 0.000 1.290 51 H CB 2.072 31.956 29.762 0.204 0.000 1.571 51 H HN 0.504 nan 8.280 nan 0.000 0.555 52 K N 0.294 120.947 120.400 0.422 0.000 2.477 52 K HA 0.278 4.598 4.320 -0.000 0.000 0.208 52 K C -0.479 176.217 176.600 0.160 0.000 1.117 52 K CA 0.149 56.591 56.287 0.258 0.000 1.039 52 K CB 1.420 33.978 32.500 0.096 0.000 0.937 52 K HN 0.093 nan 8.250 nan 0.000 0.570 53 V N 0.720 120.763 119.914 0.214 0.000 2.735 53 V HA 0.529 4.649 4.120 -0.000 0.000 0.310 53 V C -0.651 175.495 176.094 0.085 0.000 1.061 53 V CA -0.815 61.542 62.300 0.095 0.000 0.913 53 V CB 1.824 33.673 31.823 0.043 0.000 1.005 53 V HN 0.146 nan 8.190 nan 0.000 0.428 54 S N 2.078 117.729 115.700 -0.081 0.000 2.567 54 S HA 0.434 4.904 4.470 -0.000 0.000 0.270 54 S C -1.165 172.883 174.600 -0.919 0.000 1.152 54 S CA -0.659 57.282 58.200 -0.430 0.000 0.835 54 S CB 1.835 64.907 63.200 -0.213 0.000 1.115 54 S HN 0.971 nan 8.310 nan 0.000 0.459 55 E N 2.076 121.422 120.200 -1.422 0.000 2.383 55 E HA 0.350 4.700 4.350 -0.000 0.000 0.264 55 E C 0.001 176.387 176.600 -0.356 0.000 1.050 55 E CA -0.408 55.364 56.400 -1.046 0.000 0.896 55 E CB 0.594 29.821 29.700 -0.788 0.000 0.982 55 E HN 0.662 nan 8.360 nan 0.000 0.424 56 L N 2.917 124.081 121.223 -0.097 0.000 2.453 56 L HA 0.253 4.593 4.340 -0.000 0.000 0.190 56 L C 0.172 177.149 176.870 0.180 0.000 1.093 56 L CA 0.035 54.907 54.840 0.054 0.000 0.834 56 L CB 0.318 42.478 42.059 0.169 0.000 1.090 56 L HN 0.620 nan 8.230 nan 0.000 0.489 57 Y N -0.892 119.421 120.300 0.022 0.000 2.974 57 Y HA 0.150 4.700 4.550 -0.000 0.000 0.310 57 Y C 0.537 176.475 175.900 0.064 0.000 1.551 57 Y CA -1.000 57.122 58.100 0.037 0.000 1.084 57 Y CB 0.435 38.925 38.460 0.050 0.000 1.446 57 Y HN -0.072 nan 8.280 nan 0.000 0.472 58 D N 0.321 120.571 120.400 -0.250 0.000 2.126 58 D HA -0.161 4.479 4.640 -0.000 0.000 0.190 58 D C 0.897 177.243 176.300 0.077 0.000 1.001 58 D CA 1.856 55.783 54.000 -0.122 0.000 0.841 58 D CB 0.120 40.831 40.800 -0.148 0.000 0.949 58 D HN 0.301 nan 8.370 nan 0.000 0.446 59 R N -0.312 120.287 120.500 0.165 0.000 2.613 59 R HA 0.343 4.683 4.340 -0.000 0.000 0.361 59 R C -0.163 176.275 176.300 0.229 0.000 1.072 59 R CA -0.166 56.042 56.100 0.180 0.000 1.089 59 R CB 0.424 30.815 30.300 0.151 0.000 1.343 59 R HN 0.193 nan 8.270 nan 0.000 0.571 60 L N -0.271 121.107 121.223 0.258 0.000 2.362 60 L HA 0.745 5.085 4.340 -0.000 0.000 0.271 60 L C 0.312 177.355 176.870 0.288 0.000 1.002 60 L CA -1.076 53.932 54.840 0.281 0.000 0.818 60 L CB 2.331 44.550 42.059 0.267 0.000 1.298 60 L HN 0.024 nan 8.230 nan 0.000 0.420 61 G N 1.093 110.115 108.800 0.370 0.000 2.519 61 G HA2 0.668 4.628 3.960 -0.000 0.000 0.307 61 G HA3 0.668 4.628 3.960 -0.000 0.000 0.307 61 G C -2.092 172.999 174.900 0.319 0.000 1.266 61 G CA -0.351 44.949 45.100 0.333 0.000 0.970 61 G HN 0.345 nan 8.290 nan 0.000 0.481 62 F N 1.198 121.086 119.950 -0.104 0.000 2.540 62 F HA 0.795 5.322 4.527 -0.000 0.000 0.317 62 F C -0.237 175.473 175.800 -0.151 0.000 1.104 62 F CA -0.812 57.159 58.000 -0.047 0.000 0.913 62 F CB 2.232 41.210 39.000 -0.037 0.000 1.170 62 F HN 0.769 nan 8.300 nan 0.000 0.450 63 A N 3.980 126.450 122.820 -0.582 0.000 2.520 63 A HA 0.966 5.286 4.320 -0.000 0.000 0.298 63 A C -1.771 175.330 177.584 -0.805 0.000 1.051 63 A CA -0.083 51.690 52.037 -0.440 0.000 0.690 63 A CB 1.262 20.281 19.000 0.032 0.000 1.281 63 A HN 1.644 nan 8.150 nan 0.000 0.402 64 A N 0.474 122.872 122.820 -0.705 0.000 2.593 64 A HA 0.932 5.252 4.320 -0.000 0.000 0.290 64 A C -0.654 176.506 177.584 -0.707 0.000 1.126 64 A CA -0.043 51.531 52.037 -0.772 0.000 0.695 64 A CB 1.240 19.671 19.000 -0.949 0.000 1.290 64 A HN 2.351 nan 8.150 nan 0.000 0.414 65 V N -2.268 117.371 119.914 -0.459 0.000 3.159 65 V HA 1.032 5.152 4.120 -0.000 0.000 0.308 65 V C 0.346 176.480 176.094 0.067 0.000 1.190 65 V CA 0.159 62.348 62.300 -0.186 0.000 1.037 65 V CB 0.879 32.668 31.823 -0.056 0.000 1.060 65 V HN 2.898 nan 8.190 nan 0.000 0.437 66 G N 1.210 110.152 108.800 0.237 0.000 2.341 66 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.196 66 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.196 66 G C -0.638 174.470 174.900 0.348 0.000 1.231 66 G CA -0.199 45.064 45.100 0.271 0.000 1.155 66 G HN 1.045 nan 8.290 nan 0.000 0.529 67 K N 0.449 120.967 120.400 0.197 0.000 2.349 67 K HA 0.385 4.705 4.320 -0.000 0.000 0.289 67 K C 1.153 177.603 176.600 -0.250 0.000 1.064 67 K CA -0.233 56.066 56.287 0.019 0.000 0.947 67 K CB 0.384 32.838 32.500 -0.077 0.000 1.007 67 K HN 0.553 nan 8.250 nan 0.000 0.478 68 Y N 5.596 125.603 120.300 -0.488 0.000 2.030 68 Y HA -0.414 4.136 4.550 -0.000 0.000 0.274 68 Y C 1.993 177.341 175.900 -0.921 0.000 1.153 68 Y CA 2.620 60.060 58.100 -1.100 0.000 1.115 68 Y CB -0.202 37.978 38.460 -0.466 0.000 0.969 68 Y HN 0.824 nan 8.280 nan 0.000 0.488 69 N N 0.435 118.820 118.700 -0.525 0.000 2.258 69 N HA -0.235 4.505 4.740 -0.000 0.000 0.187 69 N C 1.310 176.522 175.510 -0.496 0.000 1.012 69 N CA 2.127 54.894 53.050 -0.472 0.000 0.870 69 N CB -0.659 37.713 38.487 -0.191 0.000 0.977 69 N HN 0.675 nan 8.380 nan 0.000 0.434 70 E N -0.046 119.835 120.200 -0.532 0.000 2.086 70 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 70 E C 1.725 178.225 176.600 -0.168 0.000 0.975 70 E CA 1.011 57.099 56.400 -0.521 0.000 0.813 70 E CB -0.319 28.861 29.700 -0.866 0.000 0.768 70 E HN 0.597 nan 8.360 nan 0.000 0.457 71 F N 1.494 121.393 119.950 -0.085 0.000 2.456 71 F HA 0.141 4.668 4.527 -0.000 0.000 0.298 71 F C 2.009 177.811 175.800 0.004 0.000 1.104 71 F CA 0.692 58.733 58.000 0.067 0.000 1.435 71 F CB -0.421 38.655 39.000 0.126 0.000 1.078 71 F HN -0.128 nan 8.300 nan 0.000 0.546 72 E N 1.414 121.411 120.200 -0.337 0.000 2.106 72 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 72 E C 2.068 178.571 176.600 -0.162 0.000 0.984 72 E CA 1.477 57.679 56.400 -0.330 0.000 0.806 72 E CB -0.693 28.471 29.700 -0.892 0.000 0.750 72 E HN 0.422 nan 8.360 nan 0.000 0.458 73 N N 0.421 119.047 118.700 -0.124 0.000 2.084 73 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 73 N C 1.861 177.421 175.510 0.084 0.000 1.030 73 N CA 1.411 54.458 53.050 -0.005 0.000 0.849 73 N CB -0.211 38.308 38.487 0.053 0.000 1.012 73 N HN 0.311 nan 8.380 nan 0.000 0.423 74 L N 0.613 121.948 121.223 0.186 0.000 2.201 74 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 74 L C 2.800 179.787 176.870 0.194 0.000 1.105 74 L CA 0.517 55.530 54.840 0.288 0.000 0.775 74 L CB -0.329 41.938 42.059 0.346 0.000 0.913 74 L HN 0.215 nan 8.230 nan 0.000 0.440 75 R N 0.572 121.011 120.500 -0.102 0.000 2.066 75 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 75 R C 2.476 178.615 176.300 -0.269 0.000 1.131 75 R CA 1.193 56.921 56.100 -0.620 0.000 0.955 75 R CB -0.000 29.822 30.300 -0.797 0.000 0.851 75 R HN 0.283 nan 8.270 nan 0.000 0.432 76 R N 0.020 120.441 120.500 -0.133 0.000 2.073 76 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 76 R C 2.381 178.666 176.300 -0.024 0.000 1.134 76 R CA 1.348 57.405 56.100 -0.071 0.000 0.952 76 R CB -0.442 29.831 30.300 -0.045 0.000 0.850 76 R HN 0.243 nan 8.270 nan 0.000 0.433 77 A N 1.087 123.918 122.820 0.018 0.000 1.908 77 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 77 A C 2.431 180.017 177.584 0.004 0.000 1.181 77 A CA 1.905 53.957 52.037 0.026 0.000 0.627 77 A CB -1.224 17.809 19.000 0.055 0.000 0.818 77 A HN 0.489 nan 8.150 nan 0.000 0.445 78 G N -0.167 108.646 108.800 0.021 0.000 2.422 78 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 78 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 78 G C 1.520 176.429 174.900 0.015 0.000 1.146 78 G CA 1.113 46.197 45.100 -0.026 0.000 0.769 78 G HN 0.497 nan 8.290 nan 0.000 0.547 79 I N 0.226 120.793 120.570 -0.005 0.000 2.252 79 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 79 I C 2.771 178.900 176.117 0.019 0.000 1.102 79 I CA 0.369 61.675 61.300 0.010 0.000 1.385 79 I CB -0.255 37.731 38.000 -0.024 0.000 1.064 79 I HN 0.019 nan 8.210 nan 0.000 0.414 80 V N 0.610 120.531 119.914 0.012 0.000 2.255 80 V HA -0.370 3.750 4.120 -0.000 0.000 0.247 80 V C 2.530 178.629 176.094 0.009 0.000 1.051 80 V CA 2.529 64.835 62.300 0.009 0.000 1.018 80 V CB -0.906 30.924 31.823 0.011 0.000 0.641 80 V HN 0.499 nan 8.190 nan 0.000 0.445 81 H N 0.452 119.473 119.070 -0.082 0.000 2.319 81 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 81 H C 2.123 177.372 175.328 -0.132 0.000 1.092 81 H CA 2.198 58.181 56.048 -0.107 0.000 1.302 81 H CB -0.284 29.383 29.762 -0.158 0.000 1.373 81 H HN 0.370 nan 8.280 nan 0.000 0.497 82 A N 0.427 123.163 122.820 -0.140 0.000 1.877 82 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 82 A C 2.155 179.485 177.584 -0.423 0.000 1.186 82 A CA 1.782 53.606 52.037 -0.355 0.000 0.620 82 A CB -0.512 18.323 19.000 -0.275 0.000 0.822 82 A HN 0.550 nan 8.150 nan 0.000 0.443 83 D N -0.650 119.679 120.400 -0.120 0.000 2.123 83 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 83 D C 1.909 178.216 176.300 0.011 0.000 0.992 83 D CA 1.517 55.550 54.000 0.055 0.000 0.833 83 D CB -0.357 40.502 40.800 0.098 0.000 0.954 83 D HN 0.517 nan 8.370 nan 0.000 0.455 84 M N 0.482 120.047 119.600 -0.058 0.000 2.086 84 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 84 M C 1.841 178.115 176.300 -0.044 0.000 1.067 84 M CA 1.306 56.585 55.300 -0.036 0.000 1.116 84 M CB 0.081 32.638 32.600 -0.072 0.000 1.348 84 M HN -0.157 nan 8.290 nan 0.000 0.407 85 R N 0.280 120.683 120.500 -0.161 0.000 2.096 85 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 85 R C 2.297 178.622 176.300 0.042 0.000 1.127 85 R CA 1.599 57.657 56.100 -0.071 0.000 0.968 85 R CB -1.580 28.591 30.300 -0.216 0.000 0.861 85 R HN 0.605 nan 8.270 nan 0.000 0.440 86 G N -0.303 108.467 108.800 -0.049 0.000 2.422 86 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 86 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 86 G C 1.401 176.387 174.900 0.144 0.000 1.146 86 G CA 0.461 45.611 45.100 0.083 0.000 0.769 86 G HN 0.326 nan 8.290 nan 0.000 0.547 87 Y N 1.893 122.199 120.300 0.010 0.000 2.220 87 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 87 Y C 3.062 178.909 175.900 -0.089 0.000 1.129 87 Y CA 1.552 59.642 58.100 -0.017 0.000 1.161 87 Y CB -0.158 38.286 38.460 -0.028 0.000 0.997 87 Y HN 0.209 nan 8.280 nan 0.000 0.522 88 S N -0.702 114.881 115.700 -0.194 0.000 2.419 88 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 88 S C 0.409 174.597 174.600 -0.686 0.000 1.016 88 S CA 1.559 59.458 58.200 -0.501 0.000 0.974 88 S CB -0.257 62.569 63.200 -0.623 0.000 0.786 88 S HN 0.516 nan 8.310 nan 0.000 0.492 89 Y N -0.000 120.231 120.300 -0.114 0.000 2.420 89 Y HA 0.527 5.077 4.550 -0.000 0.000 0.099 89 Y C -0.024 175.831 175.900 -0.076 0.000 1.023 89 Y CA -1.066 56.979 58.100 -0.091 0.000 1.758 89 Y CB 0.150 38.569 38.460 -0.068 0.000 1.102 89 Y HN -0.033 nan 8.280 nan 0.000 0.246 90 D N -1.289 119.223 120.400 0.186 0.000 2.601 90 D HA 0.364 5.004 4.640 -0.000 0.000 0.230 90 D C 0.290 176.672 176.300 0.137 0.000 1.106 90 D CA -0.506 53.559 54.000 0.108 0.000 0.873 90 D CB 1.608 42.455 40.800 0.077 0.000 1.515 90 D HN 0.200 nan 8.370 nan 0.000 0.468 91 R N 1.007 121.609 120.500 0.170 0.000 2.103 91 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 91 R C 1.559 178.010 176.300 0.251 0.000 1.142 91 R CA 1.184 57.462 56.100 0.297 0.000 0.960 91 R CB -0.115 30.333 30.300 0.246 0.000 0.858 91 R HN 0.349 nan 8.270 nan 0.000 0.439 92 R N 0.477 121.063 120.500 0.143 0.000 2.328 92 R HA -0.055 4.285 4.340 -0.000 0.000 0.207 92 R C 0.986 177.321 176.300 0.059 0.000 1.056 92 R CA 0.804 56.965 56.100 0.101 0.000 1.016 92 R CB 0.073 30.412 30.300 0.065 0.000 0.872 92 R HN 0.264 nan 8.270 nan 0.000 0.471 93 D N -0.308 120.114 120.400 0.037 0.000 2.350 93 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 93 D C -0.241 176.018 176.300 -0.067 0.000 1.031 93 D CA 0.407 54.382 54.000 -0.041 0.000 0.861 93 D CB 0.534 41.274 40.800 -0.099 0.000 0.926 93 D HN -0.046 nan 8.370 nan 0.000 0.520 94 V N 2.510 122.400 119.914 -0.040 0.000 2.405 94 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 94 V C 0.789 176.865 176.094 -0.030 0.000 1.048 94 V CA 0.069 62.296 62.300 -0.122 0.000 0.966 94 V CB 0.739 32.351 31.823 -0.353 0.000 1.015 94 V HN 0.134 nan 8.190 nan 0.000 0.477 95 T N 1.705 116.237 114.554 -0.037 0.000 2.918 95 T HA 0.552 4.902 4.350 -0.000 0.000 0.286 95 T C 1.282 175.991 174.700 0.016 0.000 1.026 95 T CA -0.015 62.091 62.100 0.010 0.000 1.031 95 T CB 1.911 70.776 68.868 -0.005 0.000 1.046 95 T HN 0.551 nan 8.240 nan 0.000 0.479 96 G N 0.634 109.476 108.800 0.070 0.000 2.408 96 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 96 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 96 G C 1.475 176.294 174.900 -0.135 0.000 1.150 96 G CA 0.664 45.813 45.100 0.082 0.000 0.776 96 G HN 0.841 nan 8.290 nan 0.000 0.542 97 R N 0.403 120.789 120.500 -0.190 0.000 2.096 97 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 97 R C 2.668 178.784 176.300 -0.307 0.000 1.127 97 R CA 1.802 57.617 56.100 -0.474 0.000 0.968 97 R CB -0.488 29.712 30.300 -0.167 0.000 0.861 97 R HN 0.319 nan 8.270 nan 0.000 0.440 98 S N -0.096 115.514 115.700 -0.150 0.000 2.356 98 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 98 S C 1.807 176.345 174.600 -0.103 0.000 1.032 98 S CA 1.256 59.403 58.200 -0.089 0.000 1.005 98 S CB -0.182 63.000 63.200 -0.030 0.000 0.867 98 S HN 0.323 nan 8.310 nan 0.000 0.449 99 L N 1.526 122.691 121.223 -0.098 0.000 2.056 99 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 99 L C 2.794 179.532 176.870 -0.219 0.000 1.078 99 L CA 1.599 56.331 54.840 -0.181 0.000 0.749 99 L CB -0.938 41.086 42.059 -0.058 0.000 0.901 99 L HN 0.395 nan 8.230 nan 0.000 0.433 100 A N -0.436 122.289 122.820 -0.159 0.000 1.883 100 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 100 A C 2.186 179.706 177.584 -0.106 0.000 1.186 100 A CA 2.051 54.023 52.037 -0.108 0.000 0.624 100 A CB -0.701 18.018 19.000 -0.469 0.000 0.822 100 A HN 0.504 nan 8.150 nan 0.000 0.444 101 N N 0.164 118.753 118.700 -0.186 0.000 2.166 101 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 101 N C 1.943 177.374 175.510 -0.132 0.000 1.019 101 N CA 1.463 54.433 53.050 -0.132 0.000 0.856 101 N CB -0.411 38.000 38.487 -0.126 0.000 0.993 101 N HN 0.492 nan 8.380 nan 0.000 0.426 102 A N 0.389 123.071 122.820 -0.230 0.000 1.877 102 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 102 A C 1.975 179.429 177.584 -0.218 0.000 1.186 102 A CA 1.001 52.843 52.037 -0.325 0.000 0.620 102 A CB -1.017 17.571 19.000 -0.686 0.000 0.822 102 A HN 0.369 nan 8.150 nan 0.000 0.443 103 Y N -0.188 120.038 120.300 -0.123 0.000 2.181 103 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 103 Y C 2.950 178.815 175.900 -0.058 0.000 1.146 103 Y CA 0.692 58.756 58.100 -0.060 0.000 1.164 103 Y CB -0.184 38.273 38.460 -0.004 0.000 0.982 103 Y HN 0.385 nan 8.280 nan 0.000 0.515 104 A N -0.239 122.636 122.820 0.091 0.000 1.877 104 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 104 A C 2.017 179.598 177.584 -0.004 0.000 1.186 104 A CA 1.905 53.954 52.037 0.020 0.000 0.620 104 A CB -0.733 18.259 19.000 -0.013 0.000 0.822 104 A HN 0.365 nan 8.150 nan 0.000 0.443 105 Q N -0.426 119.360 119.800 -0.024 0.000 2.030 105 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 105 Q C 2.213 178.200 176.000 -0.022 0.000 0.986 105 Q CA 2.554 58.338 55.803 -0.032 0.000 0.843 105 Q CB -1.005 27.699 28.738 -0.056 0.000 0.904 105 Q HN 0.639 nan 8.270 nan 0.000 0.420 106 T N 0.663 115.203 114.554 -0.022 0.000 2.652 106 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 106 T C 1.786 176.468 174.700 -0.031 0.000 1.039 106 T CA 1.431 63.517 62.100 -0.024 0.000 1.153 106 T CB -0.377 68.491 68.868 0.001 0.000 0.863 106 T HN 0.200 nan 8.240 nan 0.000 0.428 107 L N 0.603 121.828 121.223 0.003 0.000 2.131 107 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 107 L C 2.954 179.849 176.870 0.040 0.000 1.092 107 L CA 1.174 56.014 54.840 0.001 0.000 0.759 107 L CB -0.835 41.244 42.059 0.033 0.000 0.903 107 L HN 0.375 nan 8.230 nan 0.000 0.435 108 G N -1.004 107.810 108.800 0.023 0.000 2.418 108 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 108 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 108 G C 1.582 176.539 174.900 0.094 0.000 1.158 108 G CA 1.248 46.378 45.100 0.051 0.000 0.771 108 G HN 0.269 nan 8.290 nan 0.000 0.545 109 T N 1.154 115.731 114.554 0.039 0.000 2.857 109 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 109 T C 2.384 177.099 174.700 0.026 0.000 1.048 109 T CA 0.651 62.767 62.100 0.027 0.000 1.139 109 T CB -0.094 68.772 68.868 -0.005 0.000 0.874 109 T HN 0.231 nan 8.240 nan 0.000 0.455 110 I N 0.331 120.900 120.570 -0.002 0.000 2.226 110 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 110 I C 2.074 178.236 176.117 0.075 0.000 1.100 110 I CA 1.256 62.538 61.300 -0.031 0.000 1.374 110 I CB -0.341 37.529 38.000 -0.216 0.000 1.057 110 I HN 0.162 nan 8.210 nan 0.000 0.413 111 F N 1.239 121.195 119.950 0.010 0.000 2.333 111 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 111 F C 2.281 178.110 175.800 0.048 0.000 1.083 111 F CA 1.589 59.629 58.000 0.066 0.000 1.395 111 F CB -0.191 38.866 39.000 0.096 0.000 1.056 111 F HN -0.074 nan 8.300 nan 0.000 0.529 112 T N -1.153 113.437 114.554 0.059 0.000 3.034 112 T HA 0.029 4.379 4.350 -0.000 0.000 0.248 112 T C 1.549 176.224 174.700 -0.042 0.000 1.040 112 T CA 0.963 63.056 62.100 -0.013 0.000 1.107 112 T CB 0.171 69.080 68.868 0.068 0.000 0.932 112 T HN 0.252 nan 8.240 nan 0.000 0.474 113 E N 0.004 120.192 120.200 -0.020 0.000 2.330 113 E HA 0.156 4.506 4.350 -0.000 0.000 0.200 113 E C 0.533 177.121 176.600 -0.021 0.000 0.922 113 E CA -0.007 56.381 56.400 -0.020 0.000 0.935 113 E CB 0.404 30.099 29.700 -0.008 0.000 0.917 113 E HN 0.194 nan 8.360 nan 0.000 0.491 114 Q N 0.761 120.552 119.800 -0.015 0.000 2.454 114 Q HA 0.037 4.377 4.340 -0.000 0.000 0.247 114 Q C -1.694 174.303 176.000 -0.005 0.000 1.028 114 Q CA -0.983 54.823 55.803 0.005 0.000 0.910 114 Q CB 0.120 28.880 28.738 0.035 0.000 1.276 114 Q HN 0.003 nan 8.270 nan 0.000 0.489 115 P HA -0.091 nan 4.420 nan 0.000 0.218 115 P C -0.199 177.098 177.300 -0.004 0.000 1.148 115 P CA 1.487 64.586 63.100 -0.001 0.000 0.822 115 P CB 0.375 32.081 31.700 0.010 0.000 0.784 116 K N -0.837 119.580 120.400 0.028 0.000 2.501 116 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 116 K C -2.884 173.779 176.600 0.105 0.000 0.934 116 K CA -2.444 53.864 56.287 0.036 0.000 0.797 116 K CB 1.946 34.470 32.500 0.040 0.000 1.270 116 K HN -0.241 nan 8.250 nan 0.000 0.431 117 P HA 0.017 nan 4.420 nan 0.000 0.272 117 P C -0.939 176.579 177.300 0.363 0.000 1.240 117 P CA -0.238 63.007 63.100 0.242 0.000 0.791 117 P CB 0.392 32.267 31.700 0.292 0.000 0.978 118 Y N 0.313 120.722 120.300 0.182 0.000 2.393 118 Y HA 0.103 4.653 4.550 -0.000 0.000 0.338 118 Y C 1.194 177.180 175.900 0.142 0.000 1.029 118 Y CA -0.174 58.011 58.100 0.141 0.000 1.239 118 Y CB 0.118 38.669 38.460 0.152 0.000 1.170 118 Y HN 0.355 nan 8.280 nan 0.000 0.515 119 E N 3.396 123.683 120.200 0.146 0.000 1.852 119 E HA 0.334 4.684 4.350 -0.000 0.000 0.276 119 E C -0.949 175.742 176.600 0.152 0.000 1.163 119 E CA -0.102 56.350 56.400 0.086 0.000 1.117 119 E CB 0.143 29.855 29.700 0.020 0.000 1.124 119 E HN 0.238 nan 8.360 nan 0.000 0.458 120 V N 1.387 121.445 119.914 0.240 0.000 3.114 120 V HA 0.425 4.545 4.120 -0.000 0.000 0.308 120 V C -0.622 175.593 176.094 0.202 0.000 1.168 120 V CA -0.941 61.508 62.300 0.250 0.000 1.015 120 V CB 2.610 34.628 31.823 0.324 0.000 1.050 120 V HN 0.396 nan 8.190 nan 0.000 0.433 121 E N 1.423 121.677 120.200 0.090 0.000 2.290 121 E HA 0.713 5.063 4.350 -0.000 0.000 0.274 121 E C -1.966 174.559 176.600 -0.126 0.000 0.889 121 E CA -0.469 55.939 56.400 0.014 0.000 0.760 121 E CB 2.168 31.883 29.700 0.025 0.000 1.206 121 E HN 0.625 nan 8.360 nan 0.000 0.419 122 I N 2.603 123.068 120.570 -0.174 0.000 2.689 122 I HA 0.467 4.637 4.170 -0.000 0.000 0.299 122 I C -0.876 175.088 176.117 -0.256 0.000 1.059 122 I CA -1.106 59.986 61.300 -0.347 0.000 1.055 122 I CB 2.060 39.782 38.000 -0.463 0.000 1.243 122 I HN 0.554 nan 8.210 nan 0.000 0.425 123 C N 5.981 125.093 119.300 -0.314 0.000 2.396 123 C HA 0.751 5.211 4.460 -0.000 0.000 0.321 123 C C -0.682 174.299 174.990 -0.014 0.000 1.233 123 C CA -0.266 58.691 59.018 -0.100 0.000 1.440 123 C CB 0.878 28.598 27.740 -0.032 0.000 2.110 123 C HN 0.537 nan 8.230 nan 0.000 0.473 124 V N 5.745 125.753 119.914 0.156 0.000 2.417 124 V HA 0.774 4.894 4.120 -0.000 0.000 0.291 124 V C 0.494 176.783 176.094 0.325 0.000 1.024 124 V CA -0.094 62.376 62.300 0.284 0.000 0.861 124 V CB 1.376 33.395 31.823 0.327 0.000 0.985 124 V HN 1.134 nan 8.190 nan 0.000 0.436 125 A N 4.281 127.322 122.820 0.370 0.000 2.342 125 A HA 0.848 5.168 4.320 -0.000 0.000 0.323 125 A C -0.518 177.252 177.584 0.310 0.000 1.125 125 A CA -0.578 51.648 52.037 0.315 0.000 0.785 125 A CB 1.283 20.479 19.000 0.327 0.000 1.221 125 A HN 0.852 nan 8.150 nan 0.000 0.463 126 E N 1.572 121.912 120.200 0.233 0.000 2.248 126 E HA 0.576 4.926 4.350 -0.000 0.000 0.267 126 E C -1.827 174.859 176.600 0.144 0.000 0.877 126 E CA -0.549 55.976 56.400 0.208 0.000 0.759 126 E CB 2.137 31.966 29.700 0.214 0.000 1.182 126 E HN 0.581 nan 8.360 nan 0.000 0.418 127 V N 3.425 123.419 119.914 0.134 0.000 2.815 127 V HA 0.767 4.887 4.120 -0.000 0.000 0.314 127 V C 0.415 176.554 176.094 0.074 0.000 1.064 127 V CA 0.055 62.405 62.300 0.084 0.000 0.952 127 V CB 1.676 33.545 31.823 0.076 0.000 1.020 127 V HN 0.824 nan 8.190 nan 0.000 0.439 128 G N 4.112 112.939 108.800 0.045 0.000 2.683 128 G HA2 0.315 4.275 3.960 -0.000 0.000 0.260 128 G HA3 0.315 4.275 3.960 -0.000 0.000 0.260 128 G C -0.069 174.856 174.900 0.041 0.000 1.238 128 G CA -0.589 44.536 45.100 0.041 0.000 0.934 128 G HN 0.879 nan 8.290 nan 0.000 0.534 129 R N -1.232 119.290 120.500 0.038 0.000 2.707 129 R HA 0.199 4.539 4.340 -0.000 0.000 0.270 129 R C 1.774 178.088 176.300 0.023 0.000 1.083 129 R CA -0.704 55.417 56.100 0.035 0.000 1.182 129 R CB 0.644 30.965 30.300 0.034 0.000 1.084 129 R HN 0.237 nan 8.270 nan 0.000 0.528 130 V N 1.258 121.184 119.914 0.021 0.000 2.236 130 V HA -0.330 3.790 4.120 -0.000 0.000 0.255 130 V C 2.136 178.235 176.094 0.007 0.000 1.068 130 V CA 2.479 64.787 62.300 0.013 0.000 1.044 130 V CB -1.097 30.734 31.823 0.013 0.000 0.653 130 V HN 1.108 nan 8.190 nan 0.000 0.448 131 G N -1.318 107.487 108.800 0.009 0.000 2.404 131 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.213 131 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.213 131 G C 0.973 175.876 174.900 0.005 0.000 1.189 131 G CA 0.759 45.863 45.100 0.006 0.000 0.796 131 G HN 0.547 nan 8.290 nan 0.000 0.532 132 S N 1.684 117.389 115.700 0.009 0.000 2.806 132 S HA 0.010 4.480 4.470 -0.000 0.000 0.334 132 S C -0.784 173.818 174.600 0.004 0.000 1.226 132 S CA 0.198 58.404 58.200 0.009 0.000 1.017 132 S CB 0.892 64.101 63.200 0.015 0.000 0.712 132 S HN 0.260 nan 8.310 nan 0.000 0.491 133 P HA 0.164 nan 4.420 nan 0.000 0.262 133 P C -0.260 177.041 177.300 0.002 0.000 1.304 133 P CA -0.221 62.878 63.100 -0.000 0.000 0.859 133 P CB 0.127 31.828 31.700 0.001 0.000 1.310 134 K N 2.032 122.435 120.400 0.006 0.000 2.451 134 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 134 K C -0.071 176.533 176.600 0.007 0.000 1.020 134 K CA -0.036 56.257 56.287 0.009 0.000 1.008 134 K CB -0.177 32.333 32.500 0.017 0.000 0.917 134 K HN 0.014 nan 8.250 nan 0.000 0.478 135 A N 6.922 129.746 122.820 0.008 0.000 2.401 135 A HA 0.351 4.671 4.320 -0.000 0.000 0.259 135 A C -2.044 175.545 177.584 0.008 0.000 1.103 135 A CA -1.289 50.754 52.037 0.009 0.000 0.789 135 A CB -0.461 18.551 19.000 0.020 0.000 1.035 135 A HN 0.776 nan 8.150 nan 0.000 0.491 136 P HA 0.092 nan 4.420 nan 0.000 0.269 136 P C -0.703 176.594 177.300 -0.005 0.000 1.211 136 P CA 0.205 63.313 63.100 0.013 0.000 0.781 136 P CB 0.528 32.232 31.700 0.007 0.000 0.877 137 Q N 0.799 120.597 119.800 -0.004 0.000 2.394 137 Q HA 0.640 4.980 4.340 -0.000 0.000 0.273 137 Q C -1.492 174.451 176.000 -0.095 0.000 1.089 137 Q CA -0.631 55.119 55.803 -0.088 0.000 0.812 137 Q CB 1.374 30.069 28.738 -0.071 0.000 1.353 137 Q HN 0.356 nan 8.270 nan 0.000 0.438 138 L N 3.158 124.232 121.223 -0.249 0.000 2.381 138 L HA 0.626 4.966 4.340 -0.000 0.000 0.268 138 L C -1.191 175.460 176.870 -0.366 0.000 0.997 138 L CA -0.984 53.753 54.840 -0.172 0.000 0.818 138 L CB 1.660 43.639 42.059 -0.134 0.000 1.310 138 L HN 0.679 nan 8.230 nan 0.000 0.416 139 Y N 0.927 121.229 120.300 0.002 0.000 2.477 139 Y HA 0.589 5.139 4.550 -0.000 0.000 0.347 139 Y C -0.322 175.563 175.900 -0.024 0.000 0.981 139 Y CA -0.724 57.370 58.100 -0.009 0.000 1.033 139 Y CB 2.408 40.884 38.460 0.025 0.000 1.245 139 Y HN 0.418 nan 8.280 nan 0.000 0.455 140 R N 2.855 123.416 120.500 0.101 0.000 2.513 140 R HA 0.717 5.057 4.340 -0.000 0.000 0.301 140 R C -2.053 174.253 176.300 0.010 0.000 0.968 140 R CA -0.732 55.379 56.100 0.017 0.000 0.872 140 R CB 0.948 31.226 30.300 -0.037 0.000 1.177 140 R HN 0.686 nan 8.270 nan 0.000 0.444 141 I N 3.060 123.617 120.570 -0.022 0.000 2.433 141 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 141 I C 0.528 176.600 176.117 -0.075 0.000 1.001 141 I CA -0.378 60.900 61.300 -0.036 0.000 1.119 141 I CB 2.078 40.079 38.000 0.002 0.000 1.289 141 I HN 0.642 nan 8.210 nan 0.000 0.438 142 T N 1.164 115.640 114.554 -0.130 0.000 2.923 142 T HA 0.335 4.685 4.350 -0.000 0.000 0.281 142 T C 1.143 175.720 174.700 -0.205 0.000 0.995 142 T CA -0.393 61.594 62.100 -0.188 0.000 0.985 142 T CB 0.577 69.220 68.868 -0.375 0.000 1.114 142 T HN 0.595 nan 8.240 nan 0.000 0.548 143 Y N 0.333 120.604 120.300 -0.048 0.000 2.384 143 Y HA -0.026 4.524 4.550 -0.000 0.000 0.289 143 Y C 1.533 177.340 175.900 -0.154 0.000 1.152 143 Y CA 1.253 59.347 58.100 -0.010 0.000 1.258 143 Y CB -0.848 37.652 38.460 0.067 0.000 0.979 143 Y HN 0.656 nan 8.280 nan 0.000 0.549 144 D N -0.705 119.231 120.400 -0.773 0.000 2.363 144 D HA 0.192 4.832 4.640 -0.000 0.000 0.214 144 D C 1.623 177.678 176.300 -0.409 0.000 1.093 144 D CA 0.354 53.822 54.000 -0.887 0.000 0.837 144 D CB 0.125 40.104 40.800 -1.367 0.000 0.948 144 D HN 0.505 nan 8.370 nan 0.000 0.507 145 G N -0.045 108.598 108.800 -0.263 0.000 2.141 145 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.231 145 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.231 145 G C 0.160 174.973 174.900 -0.146 0.000 0.984 145 G CA 0.108 45.124 45.100 -0.139 0.000 0.660 145 G HN 0.377 nan 8.290 nan 0.000 0.525 146 S N -0.233 115.337 115.700 -0.216 0.000 2.584 146 S HA 0.727 5.197 4.470 -0.000 0.000 0.273 146 S C 0.123 174.657 174.600 -0.110 0.000 1.311 146 S CA 0.174 58.273 58.200 -0.169 0.000 1.034 146 S CB 1.925 64.992 63.200 -0.221 0.000 0.939 146 S HN 0.919 nan 8.310 nan 0.000 0.513 147 I N 2.427 122.959 120.570 -0.065 0.000 2.692 147 I HA 0.623 4.793 4.170 -0.000 0.000 0.293 147 I C -1.500 174.619 176.117 0.004 0.000 1.200 147 I CA -0.818 60.474 61.300 -0.013 0.000 1.036 147 I CB 1.567 39.577 38.000 0.016 0.000 1.258 147 I HN 0.531 nan 8.210 nan 0.000 0.421 148 V N 3.579 123.503 119.914 0.017 0.000 3.007 148 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 148 V C -1.368 174.714 176.094 -0.019 0.000 1.120 148 V CA -0.558 61.733 62.300 -0.014 0.000 0.980 148 V CB 1.967 33.748 31.823 -0.068 0.000 1.033 148 V HN 0.752 nan 8.190 nan 0.000 0.429 149 D N 1.344 121.685 120.400 -0.098 0.000 2.217 149 D HA 0.604 5.244 4.640 -0.000 0.000 0.243 149 D C -0.731 175.392 176.300 -0.294 0.000 1.054 149 D CA -0.252 53.573 54.000 -0.292 0.000 0.838 149 D CB 2.680 43.268 40.800 -0.353 0.000 1.162 149 D HN 0.646 nan 8.370 nan 0.000 0.472 150 E N 0.656 120.651 120.200 -0.342 0.000 2.222 150 E HA 0.170 4.520 4.350 -0.000 0.000 0.267 150 E C -0.085 176.310 176.600 -0.341 0.000 0.884 150 E CA -0.472 55.723 56.400 -0.342 0.000 0.764 150 E CB 2.231 31.728 29.700 -0.338 0.000 1.169 150 E HN 0.493 nan 8.360 nan 0.000 0.413 151 Q N 1.833 121.406 119.800 -0.379 0.000 2.247 151 Q HA 0.164 4.504 4.340 -0.000 0.000 0.211 151 Q C 0.203 176.103 176.000 -0.166 0.000 0.861 151 Q CA 0.400 56.026 55.803 -0.296 0.000 0.949 151 Q CB 0.406 28.952 28.738 -0.319 0.000 1.115 151 Q HN 0.748 nan 8.270 nan 0.000 0.507 152 H N -1.795 117.105 119.070 -0.285 0.000 2.274 152 H HA 0.221 4.777 4.556 -0.000 0.000 0.271 152 H C -0.414 174.708 175.328 -0.343 0.000 0.945 152 H CA 0.124 55.938 56.048 -0.391 0.000 1.200 152 H CB 0.957 30.348 29.762 -0.619 0.000 1.456 152 H HN 0.113 nan 8.280 nan 0.000 0.536 153 F N -0.906 118.886 119.950 -0.263 0.000 2.713 153 F HA 0.633 5.160 4.527 -0.000 0.000 0.311 153 F C -2.102 173.610 175.800 -0.147 0.000 1.141 153 F CA -1.285 56.588 58.000 -0.211 0.000 0.939 153 F CB 1.258 40.103 39.000 -0.257 0.000 1.325 153 F HN -0.292 nan 8.300 nan 0.000 0.453 154 V N 2.000 121.969 119.914 0.092 0.000 2.760 154 V HA 0.743 4.863 4.120 -0.000 0.000 0.309 154 V C -1.187 174.988 176.094 0.135 0.000 1.077 154 V CA -0.802 61.511 62.300 0.021 0.000 0.910 154 V CB 2.002 33.800 31.823 -0.041 0.000 1.008 154 V HN 0.829 nan 8.190 nan 0.000 0.424 155 V N 5.934 125.919 119.914 0.119 0.000 2.588 155 V HA 0.722 4.842 4.120 -0.000 0.000 0.304 155 V C -0.332 175.790 176.094 0.047 0.000 1.042 155 V CA -0.414 61.946 62.300 0.099 0.000 0.877 155 V CB 1.713 33.616 31.823 0.133 0.000 0.996 155 V HN 0.960 nan 8.190 nan 0.000 0.425 156 M N 2.551 122.169 119.600 0.029 0.000 2.520 156 M HA 0.934 5.414 4.480 -0.000 0.000 0.280 156 M C -0.162 176.148 176.300 0.016 0.000 1.232 156 M CA -0.496 54.813 55.300 0.015 0.000 0.892 156 M CB 2.418 35.012 32.600 -0.010 0.000 1.728 156 M HN 1.148 nan 8.290 nan 0.000 0.475 157 G N 0.205 109.019 108.800 0.025 0.000 2.788 157 G HA2 0.433 4.393 3.960 -0.000 0.000 0.686 157 G HA3 0.433 4.393 3.960 -0.000 0.000 0.686 157 G C 0.075 174.995 174.900 0.032 0.000 1.147 157 G CA -0.123 44.994 45.100 0.030 0.000 0.755 157 G HN 2.404 nan 8.290 nan 0.000 0.634 158 G N 0.307 109.127 108.800 0.034 0.000 2.582 158 G HA2 0.248 4.208 3.960 -0.000 0.000 0.288 158 G HA3 0.248 4.208 3.960 -0.000 0.000 0.288 158 G C 0.818 175.735 174.900 0.029 0.000 1.247 158 G CA 1.339 46.457 45.100 0.030 0.000 0.972 158 G HN 2.783 nan 8.290 nan 0.000 0.557 159 T N -2.002 112.567 114.554 0.025 0.000 2.794 159 T HA 0.545 4.895 4.350 -0.000 0.000 0.304 159 T C 1.561 176.276 174.700 0.025 0.000 0.973 159 T CA 0.818 62.932 62.100 0.024 0.000 0.972 159 T CB 0.902 69.781 68.868 0.019 0.000 0.952 159 T HN 1.560 nan 8.240 nan 0.000 0.509 160 T N 0.962 115.534 114.554 0.030 0.000 2.851 160 T HA -0.059 4.291 4.350 -0.000 0.000 0.262 160 T C 1.512 176.234 174.700 0.036 0.000 1.043 160 T CA 0.634 62.755 62.100 0.035 0.000 1.140 160 T CB -0.476 68.417 68.868 0.041 0.000 0.872 160 T HN 0.636 nan 8.240 nan 0.000 0.446 161 E N 2.172 122.391 120.200 0.033 0.000 2.149 161 E HA -0.183 4.167 4.350 -0.000 0.000 0.215 161 E C -0.268 176.349 176.600 0.028 0.000 1.055 161 E CA 2.137 58.556 56.400 0.032 0.000 0.870 161 E CB -1.107 28.609 29.700 0.026 0.000 0.764 161 E HN 0.545 nan 8.360 nan 0.000 0.463 162 P HA -0.131 nan 4.420 nan 0.000 0.216 162 P C 1.568 178.870 177.300 0.005 0.000 1.153 162 P CA 1.382 64.489 63.100 0.011 0.000 0.844 162 P CB -0.118 31.587 31.700 0.008 0.000 0.787 163 I N -0.087 120.487 120.570 0.007 0.000 2.315 163 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 163 I C 2.678 178.788 176.117 -0.011 0.000 1.117 163 I CA 1.215 62.511 61.300 -0.007 0.000 1.404 163 I CB -0.860 37.142 38.000 0.002 0.000 1.071 163 I HN -0.087 nan 8.210 nan 0.000 0.419 164 A N 1.458 124.299 122.820 0.036 0.000 1.845 164 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 164 A C 2.509 180.129 177.584 0.061 0.000 1.195 164 A CA 2.789 54.886 52.037 0.100 0.000 0.616 164 A CB -1.391 17.689 19.000 0.132 0.000 0.832 164 A HN 0.493 nan 8.150 nan 0.000 0.443 165 T N -1.094 113.489 114.554 0.048 0.000 2.699 165 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 165 T C 1.969 176.665 174.700 -0.008 0.000 1.036 165 T CA 2.187 64.308 62.100 0.035 0.000 1.147 165 T CB -0.914 67.970 68.868 0.027 0.000 0.862 165 T HN 0.713 nan 8.240 nan 0.000 0.446 166 A N 2.227 125.026 122.820 -0.034 0.000 1.873 166 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 166 A C 2.554 180.066 177.584 -0.120 0.000 1.193 166 A CA 2.128 54.128 52.037 -0.061 0.000 0.629 166 A CB -0.792 18.172 19.000 -0.060 0.000 0.826 166 A HN 0.419 nan 8.150 nan 0.000 0.447 167 M N -1.119 118.346 119.600 -0.225 0.000 2.086 167 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 167 M C 2.234 178.270 176.300 -0.439 0.000 1.067 167 M CA 1.623 56.630 55.300 -0.488 0.000 1.116 167 M CB -1.188 30.819 32.600 -0.987 0.000 1.348 167 M HN 0.510 nan 8.290 nan 0.000 0.407 168 R N 0.049 120.424 120.500 -0.208 0.000 2.170 168 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 168 R C 1.975 178.322 176.300 0.079 0.000 1.145 168 R CA 1.850 58.016 56.100 0.109 0.000 0.984 168 R CB -0.040 30.373 30.300 0.188 0.000 0.869 168 R HN 0.514 nan 8.270 nan 0.000 0.455 169 E N -0.727 119.477 120.200 0.007 0.000 2.201 169 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 169 E C 1.096 177.691 176.600 -0.008 0.000 0.957 169 E CA 0.831 57.238 56.400 0.012 0.000 0.858 169 E CB 0.242 29.941 29.700 -0.002 0.000 0.816 169 E HN 0.317 nan 8.360 nan 0.000 0.475 170 S N -0.399 115.276 115.700 -0.042 0.000 2.634 170 S HA 0.029 4.499 4.470 -0.000 0.000 0.221 170 S C 0.090 174.659 174.600 -0.052 0.000 0.952 170 S CA -0.624 57.543 58.200 -0.056 0.000 0.930 170 S CB -0.305 62.850 63.200 -0.074 0.000 0.780 170 S HN 0.284 nan 8.310 nan 0.000 0.498 171 Y N 2.910 123.126 120.300 -0.141 0.000 2.304 171 Y HA 0.609 5.159 4.550 -0.000 0.000 0.328 171 Y C 0.098 175.943 175.900 -0.091 0.000 1.123 171 Y CA -0.896 57.127 58.100 -0.128 0.000 1.218 171 Y CB 0.704 39.097 38.460 -0.112 0.000 1.207 171 Y HN 0.147 nan 8.280 nan 0.000 0.495 172 R N 3.633 123.522 120.500 -1.020 0.000 2.668 172 R HA 0.737 5.077 4.340 -0.000 0.000 0.272 172 R C -1.085 174.667 176.300 -0.914 0.000 1.019 172 R CA -0.962 54.709 56.100 -0.715 0.000 0.894 172 R CB 1.433 31.527 30.300 -0.343 0.000 1.228 172 R HN 0.755 nan 8.270 nan 0.000 0.460 173 A N 0.735 123.238 122.820 -0.529 0.000 2.346 173 A HA 0.276 4.596 4.320 -0.000 0.000 0.252 173 A C 0.207 177.690 177.584 -0.169 0.000 1.089 173 A CA 0.676 52.539 52.037 -0.290 0.000 0.797 173 A CB -0.074 18.857 19.000 -0.114 0.000 1.047 173 A HN 0.964 nan 8.150 nan 0.000 0.494 174 D N -1.530 118.831 120.400 -0.064 0.000 2.751 174 D HA -0.145 4.495 4.640 -0.000 0.000 0.233 174 D C -0.364 175.933 176.300 -0.004 0.000 1.149 174 D CA 0.862 54.849 54.000 -0.022 0.000 0.682 174 D CB -1.548 39.234 40.800 -0.029 0.000 1.068 174 D HN 0.503 nan 8.370 nan 0.000 0.429 175 L N 0.299 121.527 121.223 0.009 0.000 2.461 175 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 175 L C 1.137 178.087 176.870 0.134 0.000 1.197 175 L CA -0.183 54.668 54.840 0.017 0.000 0.836 175 L CB 0.451 42.486 42.059 -0.041 0.000 1.105 175 L HN 0.218 nan 8.230 nan 0.000 0.477 176 D N 1.502 121.937 120.400 0.058 0.000 2.368 176 D HA -0.029 4.611 4.640 -0.000 0.000 0.240 176 D C 0.730 177.054 176.300 0.040 0.000 1.169 176 D CA -0.296 53.751 54.000 0.078 0.000 0.906 176 D CB 0.976 41.785 40.800 0.016 0.000 1.187 176 D HN 0.332 nan 8.370 nan 0.000 0.435 177 L N 2.400 123.660 121.223 0.063 0.000 2.012 177 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 177 L C 2.025 178.784 176.870 -0.185 0.000 1.073 177 L CA 2.205 56.962 54.840 -0.140 0.000 0.748 177 L CB -0.950 41.116 42.059 0.012 0.000 0.891 177 L HN 0.759 nan 8.230 nan 0.000 0.431 178 E N -0.739 119.409 120.200 -0.087 0.000 2.110 178 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 178 E C 2.029 178.573 176.600 -0.094 0.000 0.988 178 E CA 1.180 57.532 56.400 -0.080 0.000 0.804 178 E CB -0.169 29.504 29.700 -0.045 0.000 0.745 178 E HN 0.639 nan 8.360 nan 0.000 0.458 179 A N 1.308 124.075 122.820 -0.089 0.000 1.855 179 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 179 A C 2.456 179.966 177.584 -0.123 0.000 1.191 179 A CA 1.786 53.769 52.037 -0.090 0.000 0.613 179 A CB -0.937 18.019 19.000 -0.073 0.000 0.829 179 A HN 0.418 nan 8.150 nan 0.000 0.442 180 A N -0.479 122.236 122.820 -0.176 0.000 1.917 180 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 180 A C 2.240 179.701 177.584 -0.206 0.000 1.182 180 A CA 2.047 53.949 52.037 -0.225 0.000 0.633 180 A CB -1.086 17.633 19.000 -0.469 0.000 0.819 180 A HN 0.447 nan 8.150 nan 0.000 0.448 181 V N -0.156 119.627 119.914 -0.218 0.000 2.343 181 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 181 V C 2.802 178.834 176.094 -0.104 0.000 1.051 181 V CA 1.985 64.193 62.300 -0.154 0.000 1.036 181 V CB -1.483 30.261 31.823 -0.132 0.000 0.654 181 V HN 0.634 nan 8.190 nan 0.000 0.451 182 G N 0.261 109.004 108.800 -0.096 0.000 2.421 182 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.216 182 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.216 182 G C 1.475 176.331 174.900 -0.074 0.000 1.171 182 G CA 0.902 45.958 45.100 -0.073 0.000 0.775 182 G HN 0.354 nan 8.290 nan 0.000 0.543 183 I N 2.068 122.586 120.570 -0.086 0.000 2.151 183 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 183 I C 3.226 179.289 176.117 -0.090 0.000 1.080 183 I CA 1.419 62.667 61.300 -0.087 0.000 1.339 183 I CB -1.408 36.541 38.000 -0.085 0.000 1.039 183 I HN 0.275 nan 8.210 nan 0.000 0.409 184 A N 0.411 123.179 122.820 -0.087 0.000 1.873 184 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 184 A C 2.537 180.086 177.584 -0.058 0.000 1.186 184 A CA 1.679 53.670 52.037 -0.077 0.000 0.616 184 A CB -0.990 17.970 19.000 -0.068 0.000 0.823 184 A HN 0.233 nan 8.150 nan 0.000 0.442 185 V N 1.292 121.175 119.914 -0.053 0.000 2.332 185 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 185 V C 2.287 178.358 176.094 -0.037 0.000 1.055 185 V CA 2.192 64.469 62.300 -0.038 0.000 1.038 185 V CB -0.992 30.810 31.823 -0.036 0.000 0.651 185 V HN 0.556 nan 8.190 nan 0.000 0.450 186 N N 0.555 119.228 118.700 -0.045 0.000 2.142 186 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 186 N C 1.904 177.388 175.510 -0.043 0.000 1.023 186 N CA 1.608 54.634 53.050 -0.041 0.000 0.852 186 N CB -0.494 37.967 38.487 -0.045 0.000 0.998 186 N HN 0.493 nan 8.380 nan 0.000 0.424 187 A N 1.190 123.975 122.820 -0.058 0.000 1.972 187 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 187 A C 2.334 179.894 177.584 -0.041 0.000 1.169 187 A CA 0.818 52.817 52.037 -0.063 0.000 0.635 187 A CB -0.665 18.273 19.000 -0.103 0.000 0.810 187 A HN 0.210 nan 8.150 nan 0.000 0.446 188 L N -1.305 119.898 121.223 -0.033 0.000 2.201 188 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 188 L C 2.630 179.493 176.870 -0.012 0.000 1.105 188 L CA 0.937 55.767 54.840 -0.017 0.000 0.775 188 L CB -0.266 41.786 42.059 -0.011 0.000 0.913 188 L HN 0.334 nan 8.230 nan 0.000 0.440 189 R N -0.571 119.919 120.500 -0.016 0.000 2.280 189 R HA -0.071 4.269 4.340 -0.000 0.000 0.207 189 R C 1.402 177.696 176.300 -0.010 0.000 1.043 189 R CA 0.408 56.501 56.100 -0.012 0.000 1.006 189 R CB 0.068 30.359 30.300 -0.015 0.000 0.885 189 R HN 0.315 nan 8.270 nan 0.000 0.467 190 Q N -0.073 119.719 119.800 -0.013 0.000 2.373 190 Q HA 0.144 4.484 4.340 -0.000 0.000 0.206 190 Q C 0.522 176.519 176.000 -0.004 0.000 0.942 190 Q CA 0.267 56.064 55.803 -0.010 0.000 0.953 190 Q CB 0.861 29.590 28.738 -0.015 0.000 1.022 190 Q HN 0.259 nan 8.270 nan 0.000 0.502 191 G N -1.148 107.651 108.800 -0.001 0.000 2.597 191 G HA2 0.704 4.664 3.960 -0.000 0.000 0.317 191 G HA3 0.704 4.664 3.960 -0.000 0.000 0.317 191 G C -0.250 174.653 174.900 0.005 0.000 1.230 191 G CA -0.071 45.032 45.100 0.004 0.000 0.996 191 G HN 0.270 nan 8.290 nan 0.000 0.490 202 D N 3.265 123.667 120.400 0.004 0.000 2.865 202 D HA -0.132 4.508 4.640 -0.000 0.000 0.231 202 D C -0.559 175.742 176.300 0.001 0.000 1.069 202 D CA 1.195 55.196 54.000 0.003 0.000 0.761 202 D CB -0.737 40.062 40.800 -0.001 0.000 1.081 202 D HN 0.809 nan 8.370 nan 0.000 0.440 203 V N 0.317 120.233 119.914 0.003 0.000 3.871 203 V HA 0.774 4.894 4.120 -0.000 0.000 0.274 203 V C 1.434 177.530 176.094 0.004 0.000 1.104 203 V CA 0.434 62.735 62.300 0.002 0.000 0.852 203 V CB 1.285 33.109 31.823 0.002 0.000 1.222 203 V HN 0.414 nan 8.190 nan 0.000 0.420 204 A N 0.889 123.712 122.820 0.004 0.000 2.324 204 A HA 0.261 4.581 4.320 -0.000 0.000 0.240 204 A C 0.966 178.558 177.584 0.013 0.000 1.347 204 A CA 0.951 52.992 52.037 0.007 0.000 1.036 204 A CB -0.778 18.225 19.000 0.006 0.000 0.917 204 A HN 0.672 nan 8.150 nan 0.000 0.519 205 S N 0.475 116.184 115.700 0.014 0.000 2.217 205 S HA 0.567 5.037 4.470 -0.000 0.000 0.168 205 S C -0.745 173.871 174.600 0.025 0.000 1.526 205 S CA -0.531 57.681 58.200 0.019 0.000 1.150 205 S CB -0.997 62.211 63.200 0.013 0.000 1.158 205 S HN 0.572 nan 8.310 nan 0.000 0.473 206 L N 0.124 121.368 121.223 0.035 0.000 2.671 206 L HA 0.662 5.002 4.340 -0.000 0.000 0.259 206 L C -0.625 176.285 176.870 0.066 0.000 1.021 206 L CA -0.955 53.913 54.840 0.047 0.000 0.871 206 L CB 0.979 43.060 42.059 0.038 0.000 1.472 206 L HN 0.234 nan 8.230 nan 0.000 0.410 207 E N 0.559 120.813 120.200 0.089 0.000 2.130 207 E HA 0.674 5.024 4.350 -0.000 0.000 0.284 207 E C -1.533 175.136 176.600 0.115 0.000 1.018 207 E CA -0.533 55.940 56.400 0.121 0.000 0.817 207 E CB 1.300 31.099 29.700 0.165 0.000 1.078 207 E HN 0.553 nan 8.360 nan 0.000 0.396 208 V N 2.900 122.871 119.914 0.096 0.000 2.735 208 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 208 V C -0.395 175.735 176.094 0.061 0.000 1.061 208 V CA -0.500 61.853 62.300 0.088 0.000 0.913 208 V CB 1.501 33.350 31.823 0.044 0.000 1.005 208 V HN 0.847 nan 8.190 nan 0.000 0.428 209 A N 3.184 126.061 122.820 0.096 0.000 2.586 209 A HA 0.978 5.298 4.320 -0.000 0.000 0.290 209 A C -1.130 176.531 177.584 0.129 0.000 1.086 209 A CA -0.194 51.819 52.037 -0.040 0.000 0.665 209 A CB 2.040 20.873 19.000 -0.279 0.000 1.279 209 A HN 1.804 nan 8.150 nan 0.000 0.423 210 V N -2.217 117.678 119.914 -0.031 0.000 3.130 210 V HA 0.878 4.998 4.120 -0.000 0.000 0.310 210 V C -1.447 174.723 176.094 0.127 0.000 1.158 210 V CA -0.858 61.543 62.300 0.167 0.000 1.029 210 V CB 1.833 33.768 31.823 0.186 0.000 1.057 210 V HN 0.967 nan 8.190 nan 0.000 0.436 211 L N 2.585 123.962 121.223 0.256 0.000 2.387 211 L HA 0.550 4.890 4.340 -0.000 0.000 0.259 211 L C -0.311 176.629 176.870 0.117 0.000 1.050 211 L CA 0.147 55.134 54.840 0.245 0.000 0.922 211 L CB 0.268 42.527 42.059 0.334 0.000 1.280 211 L HN 0.904 nan 8.230 nan 0.000 0.449 212 D N 1.687 122.135 120.400 0.079 0.000 2.359 212 D HA -0.023 4.617 4.640 -0.000 0.000 0.250 212 D C 1.044 177.353 176.300 0.015 0.000 1.264 212 D CA 0.282 54.299 54.000 0.029 0.000 0.911 212 D CB 0.948 41.770 40.800 0.035 0.000 1.056 212 D HN 0.601 nan 8.370 nan 0.000 0.499 213 Q N 2.675 122.460 119.800 -0.024 0.000 2.291 213 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 213 Q C 1.502 177.498 176.000 -0.007 0.000 0.976 213 Q CA 1.442 57.237 55.803 -0.013 0.000 0.875 213 Q CB 0.119 28.833 28.738 -0.041 0.000 0.927 213 Q HN 0.519 nan 8.270 nan 0.000 0.450 214 S N -0.263 115.428 115.700 -0.015 0.000 2.419 214 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 214 S C 0.730 175.334 174.600 0.007 0.000 1.016 214 S CA 0.024 58.221 58.200 -0.006 0.000 0.974 214 S CB -0.215 62.981 63.200 -0.006 0.000 0.786 214 S HN 0.296 nan 8.310 nan 0.000 0.492 215 R N 2.113 122.622 120.500 0.015 0.000 2.623 215 R HA 0.184 4.524 4.340 -0.000 0.000 0.271 215 R C -1.654 174.658 176.300 0.020 0.000 1.043 215 R CA -1.215 54.897 56.100 0.021 0.000 1.083 215 R CB -0.031 30.287 30.300 0.031 0.000 0.974 215 R HN 0.224 nan 8.270 nan 0.000 0.436 216 P HA -0.177 nan 4.420 nan 0.000 0.211 216 P C 0.743 178.051 177.300 0.014 0.000 1.179 216 P CA 1.413 64.521 63.100 0.014 0.000 0.910 216 P CB 0.238 31.944 31.700 0.011 0.000 0.785 217 R N -1.716 118.790 120.500 0.010 0.000 2.081 217 R HA 0.217 4.556 4.340 -0.000 0.000 0.158 217 R C 0.369 176.670 176.300 0.002 0.000 1.886 217 R CA -0.169 55.929 56.100 -0.002 0.000 1.479 217 R CB 0.307 30.594 30.300 -0.021 0.000 1.254 217 R HN -0.160 nan 8.270 nan 0.000 0.475 218 R N 1.458 121.958 120.500 0.001 0.000 2.345 218 R HA 0.136 4.476 4.340 -0.000 0.000 0.331 218 R C 0.236 176.583 176.300 0.078 0.000 1.067 218 R CA 0.310 56.427 56.100 0.028 0.000 0.962 218 R CB 1.246 31.560 30.300 0.024 0.000 0.987 218 R HN 0.444 nan 8.270 nan 0.000 0.451 219 A N 4.305 127.192 122.820 0.111 0.000 2.123 219 A HA -0.034 4.286 4.320 -0.000 0.000 0.214 219 A C 0.610 178.301 177.584 0.178 0.000 1.152 219 A CA 0.037 52.150 52.037 0.127 0.000 0.728 219 A CB 0.041 19.117 19.000 0.126 0.000 0.814 219 A HN 0.636 nan 8.150 nan 0.000 0.464 220 F N 1.116 121.111 119.950 0.075 0.000 2.484 220 F HA 0.482 5.009 4.527 -0.000 0.000 0.360 220 F C 0.628 176.466 175.800 0.064 0.000 1.101 220 F CA -0.029 58.023 58.000 0.087 0.000 1.251 220 F CB 0.410 39.444 39.000 0.057 0.000 1.132 220 F HN 0.109 nan 8.300 nan 0.000 0.570 221 R N 6.080 126.217 120.500 -0.605 0.000 2.566 221 R HA 0.357 4.697 4.340 -0.000 0.000 0.271 221 R C -1.298 174.693 176.300 -0.516 0.000 1.071 221 R CA -0.829 55.055 56.100 -0.360 0.000 0.915 221 R CB 1.622 31.846 30.300 -0.126 0.000 1.228 221 R HN 0.814 nan 8.270 nan 0.000 0.449 222 R N 3.249 123.580 120.500 -0.283 0.000 2.500 222 R HA 0.487 4.827 4.340 -0.000 0.000 0.277 222 R C -0.114 176.141 176.300 -0.077 0.000 1.026 222 R CA -0.538 55.458 56.100 -0.174 0.000 1.058 222 R CB 1.172 31.446 30.300 -0.043 0.000 1.078 222 R HN 0.429 nan 8.270 nan 0.000 0.509 223 I N 2.444 122.990 120.570 -0.041 0.000 2.359 223 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 223 I C 0.474 176.595 176.117 0.007 0.000 1.018 223 I CA -0.473 60.818 61.300 -0.014 0.000 1.173 223 I CB 1.535 39.527 38.000 -0.013 0.000 1.326 223 I HN 0.697 nan 8.210 nan 0.000 0.462 224 A N 4.708 127.535 122.820 0.011 0.000 2.325 224 A HA 0.489 4.809 4.320 -0.000 0.000 0.260 224 A C 1.503 179.098 177.584 0.018 0.000 1.133 224 A CA 0.487 52.537 52.037 0.022 0.000 0.801 224 A CB -0.220 18.794 19.000 0.022 0.000 1.092 224 A HN 0.834 nan 8.150 nan 0.000 0.504 225 G N -0.513 108.299 108.800 0.021 0.000 2.739 225 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 225 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 225 G C 1.372 176.278 174.900 0.010 0.000 1.298 225 G CA 2.022 47.132 45.100 0.017 0.000 0.804 225 G HN 0.799 nan 8.290 nan 0.000 0.623 226 T N 1.819 116.379 114.554 0.010 0.000 2.653 226 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 226 T C 2.655 177.358 174.700 0.004 0.000 1.037 226 T CA 2.412 64.516 62.100 0.007 0.000 1.159 226 T CB -0.597 68.275 68.868 0.007 0.000 0.859 226 T HN 0.507 nan 8.240 nan 0.000 0.449 227 A N 0.526 123.349 122.820 0.004 0.000 1.968 227 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 227 A C 2.322 179.904 177.584 -0.003 0.000 1.169 227 A CA 0.851 52.889 52.037 0.001 0.000 0.638 227 A CB -0.683 18.318 19.000 0.002 0.000 0.812 227 A HN 0.487 nan 8.150 nan 0.000 0.446 228 L N -0.557 120.666 121.223 -0.001 0.000 2.156 228 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 228 L C 2.491 179.357 176.870 -0.007 0.000 1.095 228 L CA 0.910 55.748 54.840 -0.005 0.000 0.770 228 L CB -0.357 41.704 42.059 0.003 0.000 0.914 228 L HN 0.438 nan 8.230 nan 0.000 0.439 229 E N 0.347 120.545 120.200 -0.003 0.000 2.065 229 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 229 E C 1.330 177.925 176.600 -0.008 0.000 1.016 229 E CA 1.450 57.848 56.400 -0.004 0.000 0.818 229 E CB -0.358 29.341 29.700 -0.001 0.000 0.749 229 E HN 0.634 nan 8.360 nan 0.000 0.453 230 Q N 0.073 119.868 119.800 -0.009 0.000 2.404 230 Q HA 0.202 4.543 4.340 -0.000 0.000 0.272 230 Q C 1.147 177.136 176.000 -0.018 0.000 0.939 230 Q CA -0.028 55.768 55.803 -0.012 0.000 0.945 230 Q CB 0.202 28.935 28.738 -0.008 0.000 1.195 230 Q HN 0.220 nan 8.270 nan 0.000 0.415 231 L N -2.056 119.153 121.223 -0.023 0.000 2.877 231 L HA 0.161 4.501 4.340 -0.000 0.000 0.275 231 L C 0.122 176.969 176.870 -0.038 0.000 1.027 231 L CA -0.073 54.746 54.840 -0.035 0.000 1.135 231 L CB 0.836 42.870 42.059 -0.041 0.000 2.080 231 L HN 0.067 nan 8.230 nan 0.000 0.560 232 V N 4.934 124.831 119.914 -0.028 0.000 2.387 232 V HA 0.297 4.417 4.120 -0.000 0.000 0.260 232 V C -1.820 174.259 176.094 -0.024 0.000 1.054 232 V CA -1.430 60.854 62.300 -0.027 0.000 0.967 232 V CB 0.531 32.343 31.823 -0.018 0.000 1.036 232 V HN 0.023 nan 8.190 nan 0.000 0.481 233 P HA 0.291 nan 4.420 nan 0.000 0.271 233 P C -0.240 177.048 177.300 -0.020 0.000 1.218 233 P CA -0.171 62.914 63.100 -0.025 0.000 0.780 233 P CB 1.204 32.886 31.700 -0.030 0.000 0.901 234 A N 2.566 125.376 122.820 -0.017 0.000 2.296 234 A HA 0.300 4.620 4.320 -0.000 0.000 0.264 234 A C 0.744 178.320 177.584 -0.014 0.000 1.097 234 A CA -0.482 51.547 52.037 -0.014 0.000 0.811 234 A CB 0.006 18.999 19.000 -0.012 0.000 1.072 234 A HN 0.692 nan 8.150 nan 0.000 0.495 235 E N 0.000 120.193 120.200 -0.012 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440