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_E 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 -0.289 119.923 120.200 0.021 0.000 2.358 10 E HA -0.096 4.254 4.350 0.000 0.000 0.195 10 E C 1.617 178.239 176.600 0.036 0.000 1.010 10 E CA 0.969 57.389 56.400 0.033 0.000 0.856 10 E CB 0.039 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 0.282 120.097 119.800 0.025 0.000 2.245 11 Q HA -0.048 4.292 4.340 0.000 0.000 0.201 11 Q C 2.087 178.099 176.000 0.019 0.000 0.955 11 Q CA 0.442 56.260 55.803 0.024 0.000 0.870 11 Q CB 0.160 28.907 28.738 0.016 0.000 0.945 11 Q HN 0.404 nan 8.270 nan 0.000 0.461 12 I N 0.604 121.177 120.570 0.006 0.000 2.099 12 I HA -0.276 3.894 4.170 0.000 0.000 0.239 12 I C 2.095 178.198 176.117 -0.022 0.000 1.066 12 I CA 1.240 62.529 61.300 -0.018 0.000 1.324 12 I CB -1.159 36.821 38.000 -0.034 0.000 1.037 12 I HN 0.227 nan 8.210 nan 0.000 0.401 13 M N -0.107 119.495 119.600 0.004 0.000 2.279 13 M HA -0.172 4.308 4.480 0.000 0.000 0.264 13 M C 2.285 178.683 176.300 0.163 0.000 1.062 13 M CA 1.258 56.594 55.300 0.060 0.000 1.099 13 M CB -1.471 31.221 32.600 0.154 0.000 1.394 13 M HN 0.169 nan 8.290 nan 0.000 0.426 14 R N 1.203 121.767 120.500 0.107 0.000 2.070 14 R HA -0.128 4.212 4.340 0.000 0.000 0.233 14 R C 1.668 178.027 176.300 0.099 0.000 1.137 14 R CA 1.834 57.998 56.100 0.108 0.000 0.945 14 R CB -0.391 29.949 30.300 0.067 0.000 0.845 14 R HN 0.276 nan 8.270 nan 0.000 0.430 15 D N -0.174 120.259 120.400 0.055 0.000 2.117 15 D HA -0.118 4.522 4.640 0.000 0.000 0.198 15 D C 1.967 178.287 176.300 0.033 0.000 0.982 15 D CA 0.991 55.011 54.000 0.033 0.000 0.828 15 D CB -0.169 40.635 40.800 0.007 0.000 0.967 15 D HN 0.186 nan 8.370 nan 0.000 0.464 16 R N 0.620 121.126 120.500 0.011 0.000 2.091 16 R HA -0.091 4.249 4.340 0.000 0.000 0.238 16 R C 2.352 178.754 176.300 0.170 0.000 1.136 16 R CA 0.955 57.038 56.100 -0.028 0.000 0.959 16 R CB -0.912 29.191 30.300 -0.328 0.000 0.856 16 R HN 0.114 nan 8.270 nan 0.000 0.437 17 S N 0.645 116.553 115.700 0.347 0.000 2.368 17 S HA -0.123 4.347 4.470 0.000 0.000 0.225 17 S C 1.796 176.441 174.600 0.076 0.000 1.030 17 S CA 1.041 59.485 58.200 0.406 0.000 0.999 17 S CB 0.047 63.511 63.200 0.440 0.000 0.844 17 S HN 0.219 nan 8.310 nan 0.000 0.459 18 E N 1.077 121.318 120.200 0.068 0.000 2.072 18 E HA -0.092 4.258 4.350 0.000 0.000 0.191 18 E C 2.125 178.701 176.600 -0.040 0.000 0.985 18 E CA 0.807 57.215 56.400 0.012 0.000 0.801 18 E CB -0.632 29.084 29.700 0.027 0.000 0.750 18 E HN 0.566 nan 8.360 nan 0.000 0.452 19 L N 0.476 121.679 121.223 -0.034 0.000 2.042 19 L HA -0.215 4.125 4.340 0.000 0.000 0.210 19 L C 2.267 179.076 176.870 -0.102 0.000 1.076 19 L CA 1.856 56.668 54.840 -0.047 0.000 0.749 19 L CB -0.240 41.803 42.059 -0.027 0.000 0.893 19 L HN 0.062 nan 8.230 nan 0.000 0.432 20 A N -0.121 122.574 122.820 -0.208 0.000 1.873 20 A HA -0.237 4.083 4.320 0.000 0.000 0.215 20 A C 2.444 179.796 177.584 -0.387 0.000 1.186 20 A CA 1.619 53.425 52.037 -0.386 0.000 0.616 20 A CB -0.692 17.788 19.000 -0.867 0.000 0.823 20 A HN 0.517 nan 8.150 nan 0.000 0.442 21 R N 0.068 120.322 120.500 -0.411 0.000 2.083 21 R HA -0.189 4.151 4.340 0.000 0.000 0.237 21 R C 2.123 178.390 176.300 -0.056 0.000 1.137 21 R CA 2.070 58.080 56.100 -0.149 0.000 0.951 21 R CB -0.284 30.000 30.300 -0.028 0.000 0.851 21 R HN 0.535 nan 8.270 nan 0.000 0.434 22 K N -0.812 119.557 120.400 -0.052 0.000 2.026 22 K HA -0.078 4.242 4.320 0.000 0.000 0.208 22 K C 2.121 178.712 176.600 -0.015 0.000 1.048 22 K CA 1.353 57.628 56.287 -0.020 0.000 0.929 22 K CB -0.360 32.130 32.500 -0.016 0.000 0.713 22 K HN 0.389 nan 8.250 nan 0.000 0.439 23 G N 1.502 110.285 108.800 -0.030 0.000 2.442 23 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 23 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 23 G C 1.496 176.404 174.900 0.013 0.000 1.141 23 G CA 0.802 45.897 45.100 -0.010 0.000 0.763 23 G HN 0.157 nan 8.290 nan 0.000 0.554 24 I N 1.029 121.605 120.570 0.010 0.000 2.333 24 I HA -0.029 4.141 4.170 0.000 0.000 0.246 24 I C 3.175 179.317 176.117 0.040 0.000 1.106 24 I CA 0.795 62.120 61.300 0.043 0.000 1.411 24 I CB -0.145 37.890 38.000 0.059 0.000 1.082 24 I HN 0.215 nan 8.210 nan 0.000 0.420 25 A N 0.562 123.400 122.820 0.029 0.000 2.067 25 A HA -0.189 4.131 4.320 0.000 0.000 0.219 25 A C 2.383 179.983 177.584 0.026 0.000 1.158 25 A CA 1.212 53.266 52.037 0.029 0.000 0.661 25 A CB -0.604 18.410 19.000 0.025 0.000 0.801 25 A HN 0.341 nan 8.150 nan 0.000 0.452 26 R N -0.496 120.019 120.500 0.024 0.000 2.236 26 R HA 0.050 4.390 4.340 0.000 0.000 0.208 26 R C 1.212 177.530 176.300 0.031 0.000 1.036 26 R CA 0.649 56.763 56.100 0.023 0.000 1.001 26 R CB -0.165 30.145 30.300 0.018 0.000 0.896 26 R HN 0.480 nan 8.270 nan 0.000 0.464 27 G N -0.055 108.771 108.800 0.042 0.000 2.537 27 G HA2 0.282 4.242 3.960 0.000 0.000 0.297 27 G HA3 0.282 4.242 3.960 0.000 0.000 0.297 27 G C -0.571 174.358 174.900 0.047 0.000 1.310 27 G CA -0.711 44.421 45.100 0.054 0.000 1.027 27 G HN 0.167 nan 8.290 nan 0.000 0.505 28 R N -1.080 119.451 120.500 0.053 0.000 2.668 28 R HA 0.484 4.824 4.340 0.000 0.000 0.268 28 R C -0.077 176.245 176.300 0.037 0.000 1.232 28 R CA -0.319 55.806 56.100 0.042 0.000 1.166 28 R CB 0.429 30.755 30.300 0.044 0.000 1.179 28 R HN 0.425 nan 8.270 nan 0.000 0.606 29 S N -0.534 115.184 115.700 0.030 0.000 2.704 29 S HA 0.615 5.085 4.470 0.000 0.000 0.305 29 S C -0.853 173.761 174.600 0.025 0.000 1.107 29 S CA -0.787 57.428 58.200 0.025 0.000 0.993 29 S CB 2.079 65.293 63.200 0.023 0.000 1.110 29 S HN 0.259 nan 8.310 nan 0.000 0.534 30 V N 1.274 121.202 119.914 0.022 0.000 2.932 30 V HA 0.561 4.681 4.120 0.000 0.000 0.307 30 V C -1.228 174.890 176.094 0.040 0.000 1.147 30 V CA -0.657 61.663 62.300 0.033 0.000 0.951 30 V CB 2.100 33.934 31.823 0.018 0.000 1.031 30 V HN 0.650 nan 8.190 nan 0.000 0.426 31 V N 3.885 123.829 119.914 0.049 0.000 2.531 31 V HA 0.658 4.778 4.120 0.000 0.000 0.301 31 V C -0.658 175.457 176.094 0.036 0.000 1.034 31 V CA -0.616 61.709 62.300 0.042 0.000 0.865 31 V CB 2.013 33.841 31.823 0.008 0.000 0.995 31 V HN 0.603 nan 8.190 nan 0.000 0.424 32 V N 6.189 126.120 119.914 0.028 0.000 2.531 32 V HA 0.724 4.844 4.120 0.000 0.000 0.301 32 V C -0.637 175.445 176.094 -0.020 0.000 1.034 32 V CA -0.524 61.732 62.300 -0.074 0.000 0.865 32 V CB 1.582 33.355 31.823 -0.083 0.000 0.995 32 V HN 0.811 nan 8.190 nan 0.000 0.424 33 L N 1.968 123.164 121.223 -0.044 0.000 2.415 33 L HA 0.851 5.191 4.340 0.000 0.000 0.256 33 L C -0.304 176.663 176.870 0.162 0.000 1.010 33 L CA -0.532 54.364 54.840 0.094 0.000 0.826 33 L CB 1.850 44.005 42.059 0.160 0.000 1.405 33 L HN 0.355 nan 8.230 nan 0.000 0.410 34 T N 2.381 117.092 114.554 0.261 0.000 2.767 34 T HA 0.740 5.090 4.350 0.000 0.000 0.288 34 T C -0.594 174.371 174.700 0.440 0.000 0.963 34 T CA 0.096 62.373 62.100 0.296 0.000 1.019 34 T CB 0.280 69.293 68.868 0.241 0.000 0.923 34 T HN 0.597 nan 8.240 nan 0.000 0.468 35 F N 1.014 121.009 119.950 0.076 0.000 2.980 35 F HA 0.620 5.147 4.527 0.000 0.000 0.335 35 F C 1.372 177.182 175.800 0.016 0.000 1.210 35 F CA -1.644 56.378 58.000 0.036 0.000 0.986 35 F CB 0.649 39.653 39.000 0.007 0.000 1.469 35 F HN 0.379 nan 8.300 nan 0.000 0.519 36 R N 0.168 120.623 120.500 -0.076 0.000 2.096 36 R HA -0.143 4.197 4.340 0.000 0.000 0.240 36 R C 0.802 176.855 176.300 -0.413 0.000 1.139 36 R CA 2.601 58.597 56.100 -0.175 0.000 0.952 36 R CB -0.622 29.688 30.300 0.017 0.000 0.854 36 R HN 0.754 nan 8.270 nan 0.000 0.436 37 D N -1.653 118.227 120.400 -0.867 0.000 2.333 37 D HA 0.136 4.776 4.640 0.000 0.000 0.208 37 D C 1.026 176.952 176.300 -0.624 0.000 0.984 37 D CA 1.148 54.777 54.000 -0.618 0.000 0.873 37 D CB 1.156 41.759 40.800 -0.328 0.000 0.935 37 D HN 0.547 nan 8.370 nan 0.000 0.521 38 G N -0.430 107.802 108.800 -0.947 0.000 1.969 38 G HA2 0.016 3.976 3.960 0.000 0.000 0.055 38 G HA3 0.016 3.976 3.960 0.000 0.000 0.055 38 G C -1.239 173.492 174.900 -0.281 0.000 0.734 38 G CA -0.139 44.707 45.100 -0.423 0.000 1.109 38 G HN 0.071 nan 8.290 nan 0.000 0.348 39 V N 1.136 121.042 119.914 -0.014 0.000 2.789 39 V HA 0.773 4.893 4.120 0.000 0.000 0.311 39 V C -0.996 175.230 176.094 0.219 0.000 1.073 39 V CA -0.587 61.776 62.300 0.105 0.000 0.921 39 V CB 1.784 33.569 31.823 -0.065 0.000 1.009 39 V HN 0.921 nan 8.190 nan 0.000 0.426 40 L N 4.254 125.518 121.223 0.070 0.000 2.346 40 L HA 0.747 5.087 4.340 0.000 0.000 0.276 40 L C -1.398 175.270 176.870 -0.336 0.000 1.006 40 L CA 0.048 54.836 54.840 -0.086 0.000 0.817 40 L CB 1.449 43.353 42.059 -0.259 0.000 1.272 40 L HN 0.474 nan 8.230 nan 0.000 0.421 41 F N 4.744 124.727 119.950 0.055 0.000 2.426 41 F HA 0.640 5.167 4.527 0.000 0.000 0.348 41 F C -0.296 175.518 175.800 0.023 0.000 1.124 41 F CA -0.744 57.291 58.000 0.057 0.000 1.008 41 F CB 1.950 41.011 39.000 0.102 0.000 1.139 41 F HN 0.098 nan 8.300 nan 0.000 0.452 42 V N 3.378 123.386 119.914 0.157 0.000 2.419 42 V HA 0.788 4.908 4.120 0.000 0.000 0.287 42 V C -0.477 175.674 176.094 0.095 0.000 1.017 42 V CA -0.720 61.635 62.300 0.091 0.000 0.844 42 V CB 1.280 33.116 31.823 0.022 0.000 1.011 42 V HN 0.866 nan 8.190 nan 0.000 0.429 43 A N 3.628 126.509 122.820 0.102 0.000 2.386 43 A HA 0.778 5.098 4.320 0.000 0.000 0.311 43 A C -0.322 177.302 177.584 0.067 0.000 1.068 43 A CA -0.702 51.385 52.037 0.083 0.000 0.743 43 A CB 1.090 20.147 19.000 0.096 0.000 1.258 43 A HN 0.763 nan 8.150 nan 0.000 0.429 44 E N 1.526 121.757 120.200 0.052 0.000 2.166 44 E HA 0.252 4.602 4.350 0.000 0.000 0.279 44 E C -0.884 175.749 176.600 0.055 0.000 1.095 44 E CA -0.029 56.398 56.400 0.045 0.000 0.888 44 E CB 0.463 30.183 29.700 0.035 0.000 1.041 44 E HN 0.472 nan 8.360 nan 0.000 0.414 45 N N 4.057 122.790 118.700 0.055 0.000 2.616 45 N HA 0.123 4.863 4.740 0.000 0.000 0.281 45 N C -2.304 173.227 175.510 0.036 0.000 1.145 45 N CA -1.591 51.492 53.050 0.055 0.000 0.919 45 N CB 1.418 39.955 38.487 0.084 0.000 1.509 45 N HN 0.075 nan 8.380 nan 0.000 0.537 46 P HA -0.024 nan 4.420 nan 0.000 0.223 46 P C 0.263 177.560 177.300 -0.006 0.000 1.151 46 P CA 0.455 63.559 63.100 0.007 0.000 0.787 46 P CB 0.400 32.100 31.700 -0.000 0.000 0.788 47 S N -0.097 115.590 115.700 -0.023 0.000 2.610 47 S HA 0.295 4.765 4.470 0.000 0.000 0.273 47 S C 1.132 175.702 174.600 -0.050 0.000 1.274 47 S CA -0.012 58.155 58.200 -0.056 0.000 1.023 47 S CB 0.432 63.565 63.200 -0.112 0.000 0.962 47 S HN 0.207 nan 8.310 nan 0.000 0.523 48 T N 0.749 115.269 114.554 -0.057 0.000 3.040 48 T HA 0.439 4.789 4.350 0.000 0.000 0.266 48 T C 1.155 175.797 174.700 -0.096 0.000 1.005 48 T CA 0.215 62.306 62.100 -0.015 0.000 0.906 48 T CB 0.282 69.173 68.868 0.037 0.000 1.082 48 T HN 0.529 nan 8.240 nan 0.000 0.531 49 A N 1.463 124.169 122.820 -0.190 0.000 1.942 49 A HA 0.593 4.913 4.320 0.000 0.000 0.209 49 A C 0.789 178.123 177.584 -0.416 0.000 1.214 49 A CA 0.075 51.987 52.037 -0.208 0.000 0.686 49 A CB -0.042 18.888 19.000 -0.117 0.000 0.871 49 A HN 0.487 nan 8.150 nan 0.000 0.460 50 L N 2.390 123.360 121.223 -0.422 0.000 2.265 50 L HA 0.383 4.723 4.340 0.000 0.000 0.289 50 L C -0.465 176.197 176.870 -0.345 0.000 1.033 50 L CA -0.747 53.853 54.840 -0.401 0.000 0.814 50 L CB 0.817 42.563 42.059 -0.520 0.000 1.203 50 L HN 0.355 nan 8.230 nan 0.000 0.423 51 H N 2.647 121.851 119.070 0.222 0.000 2.544 51 H HA 0.388 4.944 4.556 0.000 0.000 0.342 51 H C -0.243 175.337 175.328 0.420 0.000 1.185 51 H CA -0.649 55.555 56.048 0.261 0.000 1.264 51 H CB 2.129 32.017 29.762 0.209 0.000 1.607 51 H HN 0.508 nan 8.280 nan 0.000 0.550 52 K N 0.292 120.944 120.400 0.420 0.000 2.477 52 K HA 0.276 4.596 4.320 0.000 0.000 0.208 52 K C -0.477 176.213 176.600 0.149 0.000 1.117 52 K CA 0.152 56.590 56.287 0.253 0.000 1.039 52 K CB 1.429 33.983 32.500 0.090 0.000 0.937 52 K HN 0.090 nan 8.250 nan 0.000 0.570 53 V N 0.778 120.819 119.914 0.211 0.000 2.735 53 V HA 0.523 4.643 4.120 0.000 0.000 0.310 53 V C -0.640 175.512 176.094 0.097 0.000 1.061 53 V CA -0.809 61.546 62.300 0.092 0.000 0.913 53 V CB 1.797 33.647 31.823 0.045 0.000 1.005 53 V HN 0.149 nan 8.190 nan 0.000 0.428 54 S N 2.202 117.863 115.700 -0.064 0.000 2.567 54 S HA 0.446 4.916 4.470 0.000 0.000 0.270 54 S C -1.165 172.888 174.600 -0.911 0.000 1.152 54 S CA -0.663 57.289 58.200 -0.412 0.000 0.835 54 S CB 1.861 64.944 63.200 -0.195 0.000 1.115 54 S HN 0.967 nan 8.310 nan 0.000 0.459 55 E N 2.062 121.404 120.200 -1.429 0.000 2.366 55 E HA 0.361 4.711 4.350 0.000 0.000 0.266 55 E C -0.009 176.373 176.600 -0.363 0.000 1.051 55 E CA -0.423 55.337 56.400 -1.067 0.000 0.884 55 E CB 0.615 29.820 29.700 -0.824 0.000 1.006 55 E HN 0.662 nan 8.360 nan 0.000 0.417 56 L N 2.970 124.132 121.223 -0.101 0.000 2.453 56 L HA 0.252 4.593 4.340 0.000 0.000 0.190 56 L C 0.179 177.154 176.870 0.175 0.000 1.093 56 L CA 0.032 54.903 54.840 0.051 0.000 0.834 56 L CB 0.311 42.471 42.059 0.167 0.000 1.090 56 L HN 0.621 nan 8.230 nan 0.000 0.489 57 Y N -0.889 119.422 120.300 0.019 0.000 2.974 57 Y HA 0.153 4.703 4.550 0.000 0.000 0.310 57 Y C 0.567 176.504 175.900 0.062 0.000 1.551 57 Y CA -0.981 57.139 58.100 0.034 0.000 1.084 57 Y CB 0.394 38.882 38.460 0.047 0.000 1.446 57 Y HN -0.075 nan 8.280 nan 0.000 0.472 58 D N 0.326 120.560 120.400 -0.276 0.000 2.126 58 D HA -0.158 4.482 4.640 0.000 0.000 0.190 58 D C 0.875 177.217 176.300 0.070 0.000 1.001 58 D CA 1.863 55.781 54.000 -0.137 0.000 0.841 58 D CB 0.115 40.817 40.800 -0.163 0.000 0.949 58 D HN 0.296 nan 8.370 nan 0.000 0.446 59 R N -0.281 120.314 120.500 0.158 0.000 2.613 59 R HA 0.346 4.686 4.340 0.000 0.000 0.361 59 R C -0.201 176.235 176.300 0.228 0.000 1.072 59 R CA -0.168 56.038 56.100 0.177 0.000 1.089 59 R CB 0.412 30.801 30.300 0.148 0.000 1.343 59 R HN 0.193 nan 8.270 nan 0.000 0.571 60 L N -0.286 121.091 121.223 0.256 0.000 2.365 60 L HA 0.743 5.083 4.340 0.000 0.000 0.273 60 L C 0.301 177.343 176.870 0.286 0.000 1.000 60 L CA -1.069 53.939 54.840 0.280 0.000 0.819 60 L CB 2.352 44.572 42.059 0.267 0.000 1.284 60 L HN 0.038 nan 8.230 nan 0.000 0.418 61 G N 1.104 110.123 108.800 0.366 0.000 2.519 61 G HA2 0.671 4.631 3.960 0.000 0.000 0.307 61 G HA3 0.671 4.631 3.960 0.000 0.000 0.307 61 G C -2.101 172.979 174.900 0.300 0.000 1.266 61 G CA -0.358 44.933 45.100 0.319 0.000 0.970 61 G HN 0.346 nan 8.290 nan 0.000 0.481 62 F N 1.124 121.000 119.950 -0.123 0.000 2.540 62 F HA 0.792 5.319 4.527 0.000 0.000 0.317 62 F C -0.247 175.448 175.800 -0.174 0.000 1.104 62 F CA -0.806 57.155 58.000 -0.066 0.000 0.913 62 F CB 2.234 41.206 39.000 -0.046 0.000 1.170 62 F HN 0.769 nan 8.300 nan 0.000 0.450 63 A N 4.004 126.433 122.820 -0.652 0.000 2.520 63 A HA 0.963 5.283 4.320 0.000 0.000 0.298 63 A C -1.772 175.306 177.584 -0.843 0.000 1.051 63 A CA -0.086 51.655 52.037 -0.495 0.000 0.690 63 A CB 1.254 20.253 19.000 -0.002 0.000 1.281 63 A HN 1.639 nan 8.150 nan 0.000 0.402 64 A N 0.531 122.906 122.820 -0.742 0.000 2.594 64 A HA 0.926 5.246 4.320 0.000 0.000 0.291 64 A C -0.658 176.494 177.584 -0.720 0.000 1.105 64 A CA -0.046 51.518 52.037 -0.788 0.000 0.694 64 A CB 1.284 19.709 19.000 -0.959 0.000 1.291 64 A HN 2.343 nan 8.150 nan 0.000 0.410 65 V N -2.062 117.580 119.914 -0.453 0.000 3.078 65 V HA 1.034 5.154 4.120 0.000 0.000 0.311 65 V C 0.329 176.468 176.094 0.075 0.000 1.138 65 V CA 0.175 62.368 62.300 -0.178 0.000 1.007 65 V CB 0.896 32.686 31.823 -0.054 0.000 1.045 65 V HN 2.889 nan 8.190 nan 0.000 0.432 66 G N 1.372 110.319 108.800 0.245 0.000 2.341 66 G HA2 -0.048 3.912 3.960 0.000 0.000 0.196 66 G HA3 -0.048 3.912 3.960 0.000 0.000 0.196 66 G C -0.658 174.450 174.900 0.347 0.000 1.231 66 G CA -0.232 45.032 45.100 0.274 0.000 1.155 66 G HN 1.043 nan 8.290 nan 0.000 0.529 67 K N 0.377 120.891 120.400 0.189 0.000 2.349 67 K HA 0.374 4.694 4.320 0.000 0.000 0.288 67 K C 1.146 177.589 176.600 -0.262 0.000 1.058 67 K CA -0.210 56.084 56.287 0.012 0.000 0.953 67 K CB 0.382 32.834 32.500 -0.081 0.000 0.997 67 K HN 0.555 nan 8.250 nan 0.000 0.477 68 Y N 5.572 125.569 120.300 -0.504 0.000 2.053 68 Y HA -0.397 4.153 4.550 0.000 0.000 0.277 68 Y C 1.987 177.336 175.900 -0.920 0.000 1.159 68 Y CA 2.587 60.017 58.100 -1.117 0.000 1.125 68 Y CB -0.188 37.985 38.460 -0.478 0.000 0.969 68 Y HN 0.825 nan 8.280 nan 0.000 0.492 69 N N 0.443 118.830 118.700 -0.522 0.000 2.258 69 N HA -0.230 4.510 4.740 0.000 0.000 0.187 69 N C 1.291 176.506 175.510 -0.491 0.000 1.012 69 N CA 2.100 54.872 53.050 -0.463 0.000 0.870 69 N CB -0.648 37.727 38.487 -0.186 0.000 0.977 69 N HN 0.670 nan 8.380 nan 0.000 0.434 70 E N -0.071 119.811 120.200 -0.530 0.000 2.086 70 E HA -0.052 4.298 4.350 0.000 0.000 0.190 70 E C 1.686 178.189 176.600 -0.162 0.000 0.975 70 E CA 0.974 57.064 56.400 -0.516 0.000 0.813 70 E CB -0.312 28.867 29.700 -0.869 0.000 0.768 70 E HN 0.596 nan 8.360 nan 0.000 0.457 71 F N 1.449 121.347 119.950 -0.086 0.000 2.512 71 F HA 0.152 4.679 4.527 0.000 0.000 0.296 71 F C 2.012 177.810 175.800 -0.003 0.000 1.110 71 F CA 0.661 58.700 58.000 0.066 0.000 1.446 71 F CB -0.418 38.657 39.000 0.125 0.000 1.092 71 F HN -0.133 nan 8.300 nan 0.000 0.554 72 E N 1.417 121.423 120.200 -0.324 0.000 2.150 72 E HA -0.219 4.131 4.350 0.000 0.000 0.193 72 E C 2.053 178.557 176.600 -0.160 0.000 0.985 72 E CA 1.466 57.673 56.400 -0.322 0.000 0.814 72 E CB -0.686 28.481 29.700 -0.888 0.000 0.752 72 E HN 0.426 nan 8.360 nan 0.000 0.466 73 N N 0.419 119.046 118.700 -0.121 0.000 2.106 73 N HA -0.135 4.605 4.740 0.000 0.000 0.188 73 N C 1.869 177.428 175.510 0.083 0.000 1.029 73 N CA 1.389 54.436 53.050 -0.004 0.000 0.848 73 N CB -0.217 38.304 38.487 0.057 0.000 1.007 73 N HN 0.310 nan 8.380 nan 0.000 0.423 74 L N 0.656 121.990 121.223 0.186 0.000 2.201 74 L HA -0.041 4.299 4.340 0.000 0.000 0.212 74 L C 2.814 179.790 176.870 0.177 0.000 1.105 74 L CA 0.570 55.581 54.840 0.284 0.000 0.775 74 L CB -0.342 41.929 42.059 0.353 0.000 0.913 74 L HN 0.219 nan 8.230 nan 0.000 0.440 75 R N 0.585 121.014 120.500 -0.119 0.000 2.066 75 R HA -0.132 4.208 4.340 0.000 0.000 0.232 75 R C 2.494 178.631 176.300 -0.271 0.000 1.131 75 R CA 1.278 57.003 56.100 -0.625 0.000 0.955 75 R CB -0.018 29.831 30.300 -0.751 0.000 0.851 75 R HN 0.284 nan 8.270 nan 0.000 0.432 76 R N 0.008 120.427 120.500 -0.135 0.000 2.073 76 R HA -0.084 4.256 4.340 0.000 0.000 0.234 76 R C 2.380 178.663 176.300 -0.029 0.000 1.134 76 R CA 1.368 57.424 56.100 -0.073 0.000 0.952 76 R CB -0.455 29.817 30.300 -0.046 0.000 0.850 76 R HN 0.250 nan 8.270 nan 0.000 0.433 77 A N 1.098 123.923 122.820 0.009 0.000 1.908 77 A HA -0.129 4.191 4.320 0.000 0.000 0.218 77 A C 2.434 180.012 177.584 -0.010 0.000 1.181 77 A CA 1.898 53.944 52.037 0.015 0.000 0.627 77 A CB -1.221 17.804 19.000 0.041 0.000 0.818 77 A HN 0.489 nan 8.150 nan 0.000 0.445 78 G N -0.106 108.697 108.800 0.004 0.000 2.418 78 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 78 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 78 G C 1.527 176.431 174.900 0.006 0.000 1.158 78 G CA 1.116 46.192 45.100 -0.039 0.000 0.771 78 G HN 0.493 nan 8.290 nan 0.000 0.545 79 I N 0.255 120.818 120.570 -0.012 0.000 2.226 79 I HA -0.152 4.018 4.170 0.000 0.000 0.245 79 I C 2.787 178.912 176.117 0.013 0.000 1.100 79 I CA 0.435 61.737 61.300 0.004 0.000 1.374 79 I CB -0.284 37.700 38.000 -0.027 0.000 1.057 79 I HN 0.023 nan 8.210 nan 0.000 0.413 80 V N 0.572 120.490 119.914 0.006 0.000 2.255 80 V HA -0.369 3.751 4.120 0.000 0.000 0.247 80 V C 2.532 178.629 176.094 0.004 0.000 1.051 80 V CA 2.527 64.829 62.300 0.004 0.000 1.018 80 V CB -0.900 30.927 31.823 0.006 0.000 0.641 80 V HN 0.500 nan 8.190 nan 0.000 0.445 81 H N 0.417 119.434 119.070 -0.090 0.000 2.319 81 H HA -0.139 4.417 4.556 0.000 0.000 0.299 81 H C 2.110 177.355 175.328 -0.138 0.000 1.092 81 H CA 2.137 58.116 56.048 -0.114 0.000 1.302 81 H CB -0.256 29.407 29.762 -0.165 0.000 1.373 81 H HN 0.374 nan 8.280 nan 0.000 0.497 82 A N 0.418 123.141 122.820 -0.161 0.000 1.873 82 A HA -0.161 4.159 4.320 0.000 0.000 0.215 82 A C 2.151 179.467 177.584 -0.446 0.000 1.186 82 A CA 1.717 53.527 52.037 -0.378 0.000 0.616 82 A CB -0.501 18.323 19.000 -0.293 0.000 0.823 82 A HN 0.536 nan 8.150 nan 0.000 0.442 83 D N -0.609 119.708 120.400 -0.138 0.000 2.123 83 D HA -0.177 4.463 4.640 0.000 0.000 0.196 83 D C 1.900 178.200 176.300 -0.001 0.000 0.992 83 D CA 1.533 55.557 54.000 0.040 0.000 0.833 83 D CB -0.357 40.498 40.800 0.091 0.000 0.954 83 D HN 0.515 nan 8.370 nan 0.000 0.455 84 M N 0.434 119.995 119.600 -0.066 0.000 2.099 84 M HA -0.151 4.329 4.480 0.000 0.000 0.262 84 M C 1.835 178.105 176.300 -0.049 0.000 1.067 84 M CA 1.285 56.561 55.300 -0.040 0.000 1.124 84 M CB 0.082 32.638 32.600 -0.073 0.000 1.353 84 M HN -0.160 nan 8.290 nan 0.000 0.410 85 R N 0.315 120.714 120.500 -0.167 0.000 2.096 85 R HA -0.049 4.291 4.340 0.000 0.000 0.235 85 R C 2.294 178.615 176.300 0.036 0.000 1.127 85 R CA 1.601 57.654 56.100 -0.078 0.000 0.968 85 R CB -1.582 28.584 30.300 -0.223 0.000 0.861 85 R HN 0.607 nan 8.270 nan 0.000 0.440 86 G N -0.328 108.437 108.800 -0.058 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 1.404 176.386 174.900 0.137 0.000 1.146 86 G CA 0.468 45.612 45.100 0.073 0.000 0.769 86 G HN 0.330 nan 8.290 nan 0.000 0.547 87 Y N 1.898 122.199 120.300 0.002 0.000 2.220 87 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 87 Y C 3.051 178.895 175.900 -0.094 0.000 1.129 87 Y CA 1.575 59.662 58.100 -0.023 0.000 1.161 87 Y CB -0.143 38.298 38.460 -0.032 0.000 0.997 87 Y HN 0.208 nan 8.280 nan 0.000 0.522 88 S N -0.697 114.887 115.700 -0.194 0.000 2.419 88 S HA -0.107 4.363 4.470 0.000 0.000 0.233 88 S C 0.349 174.529 174.600 -0.699 0.000 1.016 88 S CA 1.507 59.406 58.200 -0.501 0.000 0.974 88 S CB -0.251 62.574 63.200 -0.625 0.000 0.786 88 S HN 0.518 nan 8.310 nan 0.000 0.492 89 Y N -0.019 120.213 120.300 -0.113 0.000 2.420 89 Y HA 0.524 5.074 4.550 0.000 0.000 0.099 89 Y C -0.061 175.793 175.900 -0.077 0.000 1.023 89 Y CA -1.081 56.964 58.100 -0.091 0.000 1.758 89 Y CB 0.176 38.595 38.460 -0.068 0.000 1.102 89 Y HN -0.038 nan 8.280 nan 0.000 0.246 90 D N -1.263 119.249 120.400 0.187 0.000 2.601 90 D HA 0.367 5.007 4.640 0.000 0.000 0.230 90 D C 0.291 176.672 176.300 0.135 0.000 1.106 90 D CA -0.502 53.562 54.000 0.107 0.000 0.873 90 D CB 1.628 42.474 40.800 0.076 0.000 1.515 90 D HN 0.203 nan 8.370 nan 0.000 0.468 91 R N 0.976 121.576 120.500 0.167 0.000 2.103 91 R HA -0.129 4.211 4.340 0.000 0.000 0.242 91 R C 1.592 178.042 176.300 0.249 0.000 1.142 91 R CA 1.198 57.474 56.100 0.293 0.000 0.960 91 R CB -0.119 30.328 30.300 0.246 0.000 0.858 91 R HN 0.352 nan 8.270 nan 0.000 0.439 92 R N 0.508 121.094 120.500 0.143 0.000 2.328 92 R HA -0.064 4.276 4.340 0.000 0.000 0.207 92 R C 1.023 177.359 176.300 0.060 0.000 1.056 92 R CA 0.863 57.024 56.100 0.101 0.000 1.016 92 R CB 0.042 30.380 30.300 0.065 0.000 0.872 92 R HN 0.276 nan 8.270 nan 0.000 0.471 93 D N -0.301 120.121 120.400 0.038 0.000 2.349 93 D HA -0.004 4.636 4.640 0.000 0.000 0.215 93 D C -0.234 176.028 176.300 -0.064 0.000 1.016 93 D CA 0.412 54.388 54.000 -0.040 0.000 0.870 93 D CB 0.515 41.255 40.800 -0.099 0.000 0.917 93 D HN -0.043 nan 8.370 nan 0.000 0.524 94 V N 2.597 122.490 119.914 -0.035 0.000 2.415 94 V HA 0.083 4.203 4.120 0.000 0.000 0.267 94 V C 0.815 176.896 176.094 -0.022 0.000 1.042 94 V CA 0.076 62.307 62.300 -0.115 0.000 1.000 94 V CB 0.639 32.264 31.823 -0.330 0.000 1.015 94 V HN 0.134 nan 8.190 nan 0.000 0.478 95 T N 1.736 116.270 114.554 -0.032 0.000 2.918 95 T HA 0.545 4.895 4.350 0.000 0.000 0.286 95 T C 1.306 176.019 174.700 0.022 0.000 1.026 95 T CA -0.013 62.095 62.100 0.014 0.000 1.031 95 T CB 1.905 70.772 68.868 -0.001 0.000 1.046 95 T HN 0.549 nan 8.240 nan 0.000 0.479 96 G N 0.661 109.507 108.800 0.076 0.000 2.408 96 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 96 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 96 G C 1.483 176.310 174.900 -0.122 0.000 1.150 96 G CA 0.658 45.811 45.100 0.089 0.000 0.776 96 G HN 0.842 nan 8.290 nan 0.000 0.542 97 R N 0.407 120.802 120.500 -0.175 0.000 2.081 97 R HA -0.056 4.284 4.340 0.000 0.000 0.235 97 R C 2.666 178.788 176.300 -0.296 0.000 1.131 97 R CA 1.813 57.642 56.100 -0.452 0.000 0.960 97 R CB -0.501 29.703 30.300 -0.160 0.000 0.856 97 R HN 0.313 nan 8.270 nan 0.000 0.436 98 S N -0.097 115.518 115.700 -0.141 0.000 2.356 98 S HA -0.113 4.357 4.470 0.000 0.000 0.223 98 S C 1.808 176.354 174.600 -0.089 0.000 1.032 98 S CA 1.249 59.400 58.200 -0.081 0.000 1.005 98 S CB -0.183 63.001 63.200 -0.027 0.000 0.867 98 S HN 0.325 nan 8.310 nan 0.000 0.449 99 L N 1.493 122.668 121.223 -0.080 0.000 2.093 99 L HA 0.060 4.400 4.340 0.000 0.000 0.208 99 L C 2.772 179.525 176.870 -0.195 0.000 1.085 99 L CA 1.577 56.325 54.840 -0.154 0.000 0.755 99 L CB -0.903 41.134 42.059 -0.036 0.000 0.904 99 L HN 0.395 nan 8.230 nan 0.000 0.435 100 A N -0.487 122.247 122.820 -0.144 0.000 1.883 100 A HA -0.238 4.082 4.320 0.000 0.000 0.217 100 A C 2.180 179.705 177.584 -0.098 0.000 1.186 100 A CA 1.969 53.948 52.037 -0.097 0.000 0.624 100 A CB -0.668 18.057 19.000 -0.458 0.000 0.822 100 A HN 0.494 nan 8.150 nan 0.000 0.444 101 N N 0.197 118.791 118.700 -0.177 0.000 2.166 101 N HA -0.130 4.610 4.740 0.000 0.000 0.186 101 N C 1.928 177.362 175.510 -0.127 0.000 1.019 101 N CA 1.436 54.410 53.050 -0.127 0.000 0.856 101 N CB -0.390 38.025 38.487 -0.122 0.000 0.993 101 N HN 0.491 nan 8.380 nan 0.000 0.426 102 A N 0.328 123.015 122.820 -0.222 0.000 1.873 102 A HA -0.123 4.197 4.320 0.000 0.000 0.215 102 A C 1.976 179.427 177.584 -0.220 0.000 1.186 102 A CA 0.962 52.805 52.037 -0.325 0.000 0.616 102 A CB -0.984 17.599 19.000 -0.695 0.000 0.823 102 A HN 0.358 nan 8.150 nan 0.000 0.442 103 Y N -0.162 120.066 120.300 -0.120 0.000 2.181 103 Y HA -0.189 4.361 4.550 0.000 0.000 0.288 103 Y C 2.970 178.836 175.900 -0.056 0.000 1.146 103 Y CA 0.735 58.801 58.100 -0.057 0.000 1.164 103 Y CB -0.202 38.258 38.460 0.001 0.000 0.982 103 Y HN 0.381 nan 8.280 nan 0.000 0.515 104 A N -0.209 122.667 122.820 0.093 0.000 1.883 104 A HA -0.304 4.016 4.320 0.000 0.000 0.217 104 A C 2.018 179.601 177.584 -0.003 0.000 1.186 104 A CA 1.998 54.049 52.037 0.022 0.000 0.624 104 A CB -0.767 18.226 19.000 -0.010 0.000 0.822 104 A HN 0.380 nan 8.150 nan 0.000 0.444 105 Q N -0.500 119.286 119.800 -0.024 0.000 2.030 105 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 105 Q C 2.215 178.201 176.000 -0.023 0.000 0.986 105 Q CA 2.523 58.306 55.803 -0.032 0.000 0.843 105 Q CB -0.973 27.731 28.738 -0.057 0.000 0.904 105 Q HN 0.645 nan 8.270 nan 0.000 0.420 106 T N 0.637 115.176 114.554 -0.024 0.000 2.652 106 T HA -0.130 4.220 4.350 0.000 0.000 0.267 106 T C 1.782 176.463 174.700 -0.032 0.000 1.039 106 T CA 1.412 63.496 62.100 -0.027 0.000 1.153 106 T CB -0.369 68.496 68.868 -0.005 0.000 0.863 106 T HN 0.199 nan 8.240 nan 0.000 0.428 107 L N 0.604 121.829 121.223 0.005 0.000 2.083 107 L HA -0.006 4.334 4.340 0.000 0.000 0.209 107 L C 2.962 179.858 176.870 0.044 0.000 1.083 107 L CA 1.207 56.050 54.840 0.005 0.000 0.752 107 L CB -0.843 41.239 42.059 0.039 0.000 0.899 107 L HN 0.375 nan 8.230 nan 0.000 0.433 108 G N -1.028 107.788 108.800 0.027 0.000 2.418 108 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 108 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 108 G C 1.581 176.539 174.900 0.096 0.000 1.158 108 G CA 1.251 46.385 45.100 0.056 0.000 0.771 108 G HN 0.272 nan 8.290 nan 0.000 0.545 109 T N 1.170 115.748 114.554 0.040 0.000 2.821 109 T HA 0.026 4.376 4.350 0.000 0.000 0.267 109 T C 2.382 177.098 174.700 0.025 0.000 1.046 109 T CA 0.665 62.781 62.100 0.027 0.000 1.139 109 T CB -0.097 68.768 68.868 -0.006 0.000 0.871 109 T HN 0.232 nan 8.240 nan 0.000 0.454 110 I N 0.324 120.892 120.570 -0.002 0.000 2.226 110 I HA -0.121 4.049 4.170 0.000 0.000 0.245 110 I C 2.076 178.239 176.117 0.076 0.000 1.100 110 I CA 1.257 62.539 61.300 -0.031 0.000 1.374 110 I CB -0.341 37.531 38.000 -0.214 0.000 1.057 110 I HN 0.163 nan 8.210 nan 0.000 0.413 111 F N 1.233 121.189 119.950 0.011 0.000 2.269 111 F HA -0.201 4.326 4.527 0.000 0.000 0.301 111 F C 2.287 178.116 175.800 0.049 0.000 1.082 111 F CA 1.573 59.613 58.000 0.068 0.000 1.360 111 F CB -0.189 38.870 39.000 0.098 0.000 1.041 111 F HN -0.079 nan 8.300 nan 0.000 0.512 112 T N -1.117 113.471 114.554 0.056 0.000 3.033 112 T HA 0.028 4.378 4.350 0.000 0.000 0.248 112 T C 1.553 176.227 174.700 -0.044 0.000 1.040 112 T CA 0.978 63.068 62.100 -0.016 0.000 1.133 112 T CB 0.169 69.076 68.868 0.066 0.000 0.895 112 T HN 0.253 nan 8.240 nan 0.000 0.465 113 E N 0.000 120.188 120.200 -0.021 0.000 2.330 113 E HA 0.156 4.506 4.350 0.000 0.000 0.200 113 E C 0.550 177.137 176.600 -0.022 0.000 0.922 113 E CA -0.007 56.380 56.400 -0.021 0.000 0.935 113 E CB 0.397 30.091 29.700 -0.009 0.000 0.917 113 E HN 0.194 nan 8.360 nan 0.000 0.491 114 Q N 0.751 120.542 119.800 -0.015 0.000 2.454 114 Q HA 0.035 4.375 4.340 0.000 0.000 0.247 114 Q C -1.686 174.311 176.000 -0.005 0.000 1.028 114 Q CA -0.958 54.847 55.803 0.004 0.000 0.910 114 Q CB 0.094 28.852 28.738 0.035 0.000 1.276 114 Q HN 0.002 nan 8.270 nan 0.000 0.489 115 P HA -0.084 nan 4.420 nan 0.000 0.218 115 P C -0.208 177.090 177.300 -0.004 0.000 1.148 115 P CA 1.468 64.567 63.100 -0.001 0.000 0.822 115 P CB 0.378 32.084 31.700 0.010 0.000 0.784 116 K N -0.798 119.620 120.400 0.029 0.000 2.501 116 K HA 0.321 4.641 4.320 0.000 0.000 0.252 116 K C -2.881 173.784 176.600 0.108 0.000 0.934 116 K CA -2.453 53.856 56.287 0.037 0.000 0.797 116 K CB 1.947 34.472 32.500 0.041 0.000 1.270 116 K HN -0.241 nan 8.250 nan 0.000 0.431 117 P HA 0.015 nan 4.420 nan 0.000 0.272 117 P C -0.943 176.578 177.300 0.367 0.000 1.240 117 P CA -0.237 63.011 63.100 0.246 0.000 0.791 117 P CB 0.390 32.270 31.700 0.300 0.000 0.978 118 Y N 0.313 120.722 120.300 0.182 0.000 2.393 118 Y HA 0.102 4.652 4.550 0.000 0.000 0.338 118 Y C 1.195 177.181 175.900 0.143 0.000 1.029 118 Y CA -0.164 58.022 58.100 0.143 0.000 1.239 118 Y CB 0.094 38.646 38.460 0.154 0.000 1.170 118 Y HN 0.352 nan 8.280 nan 0.000 0.515 119 E N 3.446 123.730 120.200 0.141 0.000 1.972 119 E HA 0.330 4.680 4.350 0.000 0.000 0.292 119 E C -0.956 175.733 176.600 0.149 0.000 1.193 119 E CA -0.099 56.351 56.400 0.083 0.000 1.228 119 E CB 0.127 29.837 29.700 0.017 0.000 1.167 119 E HN 0.235 nan 8.360 nan 0.000 0.479 120 V N 1.383 121.440 119.914 0.239 0.000 3.114 120 V HA 0.411 4.531 4.120 0.000 0.000 0.308 120 V C -0.614 175.603 176.094 0.206 0.000 1.168 120 V CA -0.953 61.497 62.300 0.251 0.000 1.015 120 V CB 2.604 34.622 31.823 0.325 0.000 1.050 120 V HN 0.392 nan 8.190 nan 0.000 0.433 121 E N 1.543 121.800 120.200 0.095 0.000 2.290 121 E HA 0.728 5.078 4.350 0.000 0.000 0.274 121 E C -1.943 174.586 176.600 -0.120 0.000 0.889 121 E CA -0.482 55.929 56.400 0.018 0.000 0.760 121 E CB 2.187 31.903 29.700 0.027 0.000 1.206 121 E HN 0.629 nan 8.360 nan 0.000 0.419 122 I N 2.586 123.057 120.570 -0.165 0.000 2.689 122 I HA 0.463 4.633 4.170 0.000 0.000 0.299 122 I C -0.914 175.054 176.117 -0.249 0.000 1.059 122 I CA -1.093 60.005 61.300 -0.335 0.000 1.055 122 I CB 2.075 39.810 38.000 -0.441 0.000 1.243 122 I HN 0.548 nan 8.210 nan 0.000 0.425 123 C N 5.910 125.024 119.300 -0.310 0.000 2.396 123 C HA 0.742 5.202 4.460 0.000 0.000 0.321 123 C C -0.678 174.304 174.990 -0.013 0.000 1.233 123 C CA -0.266 58.693 59.018 -0.098 0.000 1.440 123 C CB 0.923 28.645 27.740 -0.030 0.000 2.110 123 C HN 0.532 nan 8.230 nan 0.000 0.473 124 V N 5.720 125.730 119.914 0.159 0.000 2.384 124 V HA 0.765 4.885 4.120 0.000 0.000 0.287 124 V C 0.485 176.777 176.094 0.330 0.000 1.020 124 V CA -0.117 62.355 62.300 0.287 0.000 0.850 124 V CB 1.362 33.385 31.823 0.332 0.000 0.987 124 V HN 1.118 nan 8.190 nan 0.000 0.436 125 A N 4.297 127.342 122.820 0.375 0.000 2.330 125 A HA 0.838 5.158 4.320 0.000 0.000 0.327 125 A C -0.490 177.284 177.584 0.316 0.000 1.155 125 A CA -0.570 51.662 52.037 0.325 0.000 0.803 125 A CB 1.220 20.432 19.000 0.354 0.000 1.208 125 A HN 0.853 nan 8.150 nan 0.000 0.477 126 E N 1.675 122.017 120.200 0.237 0.000 2.248 126 E HA 0.575 4.925 4.350 0.000 0.000 0.267 126 E C -1.796 174.891 176.600 0.145 0.000 0.877 126 E CA -0.549 55.977 56.400 0.210 0.000 0.759 126 E CB 2.122 31.952 29.700 0.216 0.000 1.182 126 E HN 0.574 nan 8.360 nan 0.000 0.418 127 V N 3.417 123.412 119.914 0.135 0.000 2.815 127 V HA 0.766 4.886 4.120 0.000 0.000 0.314 127 V C 0.419 176.557 176.094 0.074 0.000 1.064 127 V CA 0.056 62.406 62.300 0.084 0.000 0.952 127 V CB 1.675 33.544 31.823 0.076 0.000 1.020 127 V HN 0.823 nan 8.190 nan 0.000 0.439 128 G N 4.035 112.862 108.800 0.045 0.000 2.683 128 G HA2 0.318 4.278 3.960 0.000 0.000 0.260 128 G HA3 0.318 4.278 3.960 0.000 0.000 0.260 128 G C -0.071 174.853 174.900 0.041 0.000 1.238 128 G CA -0.601 44.524 45.100 0.041 0.000 0.934 128 G HN 0.878 nan 8.290 nan 0.000 0.534 129 R N -1.236 119.286 120.500 0.038 0.000 2.707 129 R HA 0.193 4.533 4.340 0.000 0.000 0.270 129 R C 1.773 178.087 176.300 0.022 0.000 1.083 129 R CA -0.696 55.425 56.100 0.035 0.000 1.182 129 R CB 0.635 30.955 30.300 0.033 0.000 1.084 129 R HN 0.237 nan 8.270 nan 0.000 0.528 130 V N 1.284 121.211 119.914 0.020 0.000 2.236 130 V HA -0.332 3.788 4.120 0.000 0.000 0.255 130 V C 2.142 178.240 176.094 0.007 0.000 1.068 130 V CA 2.479 64.787 62.300 0.012 0.000 1.044 130 V CB -1.100 30.731 31.823 0.012 0.000 0.653 130 V HN 1.109 nan 8.190 nan 0.000 0.448 131 G N -1.320 107.486 108.800 0.009 0.000 2.404 131 G HA2 -0.156 3.804 3.960 0.000 0.000 0.213 131 G HA3 -0.156 3.804 3.960 0.000 0.000 0.213 131 G C 0.974 175.877 174.900 0.005 0.000 1.189 131 G CA 0.762 45.865 45.100 0.006 0.000 0.796 131 G HN 0.547 nan 8.290 nan 0.000 0.532 132 S N 1.685 117.390 115.700 0.009 0.000 2.806 132 S HA 0.009 4.479 4.470 0.000 0.000 0.334 132 S C -0.759 173.843 174.600 0.004 0.000 1.226 132 S CA 0.203 58.408 58.200 0.009 0.000 1.017 132 S CB 0.896 64.105 63.200 0.015 0.000 0.712 132 S HN 0.261 nan 8.310 nan 0.000 0.491 133 P HA 0.158 nan 4.420 nan 0.000 0.261 133 P C -0.240 177.061 177.300 0.002 0.000 1.268 133 P CA -0.210 62.890 63.100 -0.000 0.000 0.833 133 P CB 0.128 31.828 31.700 0.001 0.000 1.231 134 K N 2.058 122.462 120.400 0.006 0.000 2.484 134 K HA 0.275 4.595 4.320 0.000 0.000 0.280 134 K C -0.076 176.529 176.600 0.007 0.000 1.013 134 K CA -0.017 56.275 56.287 0.010 0.000 1.029 134 K CB -0.210 32.300 32.500 0.017 0.000 0.902 134 K HN 0.015 nan 8.250 nan 0.000 0.481 135 A N 7.030 129.855 122.820 0.008 0.000 2.401 135 A HA 0.342 4.662 4.320 0.000 0.000 0.259 135 A C -2.034 175.556 177.584 0.009 0.000 1.103 135 A CA -1.293 50.749 52.037 0.010 0.000 0.789 135 A CB -0.473 18.539 19.000 0.020 0.000 1.035 135 A HN 0.774 nan 8.150 nan 0.000 0.491 136 P HA 0.076 nan 4.420 nan 0.000 0.269 136 P C -0.685 176.612 177.300 -0.004 0.000 1.211 136 P CA 0.225 63.333 63.100 0.013 0.000 0.781 136 P CB 0.510 32.214 31.700 0.007 0.000 0.877 137 Q N 0.768 120.566 119.800 -0.003 0.000 2.375 137 Q HA 0.636 4.976 4.340 0.000 0.000 0.271 137 Q C -1.485 174.459 176.000 -0.094 0.000 1.074 137 Q CA -0.624 55.127 55.803 -0.087 0.000 0.808 137 Q CB 1.363 30.059 28.738 -0.070 0.000 1.327 137 Q HN 0.356 nan 8.270 nan 0.000 0.441 138 L N 3.204 124.279 121.223 -0.247 0.000 2.381 138 L HA 0.629 4.969 4.340 0.000 0.000 0.268 138 L C -1.173 175.481 176.870 -0.359 0.000 0.997 138 L CA -0.985 53.754 54.840 -0.168 0.000 0.818 138 L CB 1.644 43.625 42.059 -0.130 0.000 1.310 138 L HN 0.679 nan 8.230 nan 0.000 0.416 139 Y N 0.899 121.203 120.300 0.006 0.000 2.512 139 Y HA 0.594 5.144 4.550 0.000 0.000 0.348 139 Y C -0.329 175.559 175.900 -0.021 0.000 0.990 139 Y CA -0.737 57.360 58.100 -0.006 0.000 1.033 139 Y CB 2.422 40.900 38.460 0.029 0.000 1.259 139 Y HN 0.417 nan 8.280 nan 0.000 0.461 140 R N 2.769 123.333 120.500 0.107 0.000 2.513 140 R HA 0.718 5.058 4.340 0.000 0.000 0.301 140 R C -2.080 174.227 176.300 0.013 0.000 0.968 140 R CA -0.726 55.386 56.100 0.021 0.000 0.872 140 R CB 0.976 31.255 30.300 -0.035 0.000 1.177 140 R HN 0.684 nan 8.270 nan 0.000 0.444 141 I N 2.984 123.543 120.570 -0.019 0.000 2.465 141 I HA 0.302 4.472 4.170 0.000 0.000 0.291 141 I C 0.498 176.572 176.117 -0.072 0.000 1.014 141 I CA -0.395 60.885 61.300 -0.033 0.000 1.093 141 I CB 2.099 40.102 38.000 0.007 0.000 1.267 141 I HN 0.637 nan 8.210 nan 0.000 0.431 142 T N 1.103 115.581 114.554 -0.127 0.000 2.923 142 T HA 0.336 4.686 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 -0.405 61.583 62.100 -0.187 0.000 0.985 142 T CB 0.584 69.225 68.868 -0.378 0.000 1.114 142 T HN 0.599 nan 8.240 nan 0.000 0.548 143 Y N 0.337 120.610 120.300 -0.044 0.000 2.365 143 Y HA -0.037 4.513 4.550 0.000 0.000 0.287 143 Y C 1.505 177.313 175.900 -0.153 0.000 1.162 143 Y CA 1.262 59.358 58.100 -0.007 0.000 1.260 143 Y CB -0.853 37.648 38.460 0.067 0.000 0.976 143 Y HN 0.659 nan 8.280 nan 0.000 0.548 144 D N -0.723 119.219 120.400 -0.762 0.000 2.395 144 D HA 0.194 4.834 4.640 0.000 0.000 0.213 144 D C 1.614 177.675 176.300 -0.398 0.000 1.110 144 D CA 0.322 53.801 54.000 -0.867 0.000 0.835 144 D CB 0.112 40.100 40.800 -1.354 0.000 0.965 144 D HN 0.503 nan 8.370 nan 0.000 0.505 145 G N -0.011 108.636 108.800 -0.256 0.000 2.141 145 G HA2 -0.242 3.718 3.960 0.000 0.000 0.231 145 G HA3 -0.242 3.718 3.960 0.000 0.000 0.231 145 G C 0.182 174.996 174.900 -0.142 0.000 0.984 145 G CA 0.130 45.148 45.100 -0.135 0.000 0.660 145 G HN 0.383 nan 8.290 nan 0.000 0.525 146 S N -0.267 115.306 115.700 -0.213 0.000 2.592 146 S HA 0.724 5.194 4.470 0.000 0.000 0.271 146 S C 0.134 174.669 174.600 -0.107 0.000 1.326 146 S CA 0.204 58.305 58.200 -0.166 0.000 1.024 146 S CB 1.884 64.953 63.200 -0.219 0.000 0.921 146 S HN 0.927 nan 8.310 nan 0.000 0.527 147 I N 2.383 122.915 120.570 -0.063 0.000 2.692 147 I HA 0.622 4.792 4.170 0.000 0.000 0.293 147 I C -1.512 174.609 176.117 0.006 0.000 1.200 147 I CA -0.815 60.479 61.300 -0.011 0.000 1.036 147 I CB 1.565 39.575 38.000 0.016 0.000 1.258 147 I HN 0.526 nan 8.210 nan 0.000 0.421 148 V N 3.613 123.540 119.914 0.020 0.000 2.925 148 V HA 0.678 4.798 4.120 0.000 0.000 0.311 148 V C -1.334 174.752 176.094 -0.014 0.000 1.104 148 V CA -0.555 61.739 62.300 -0.010 0.000 0.954 148 V CB 1.949 33.733 31.823 -0.066 0.000 1.022 148 V HN 0.752 nan 8.190 nan 0.000 0.427 149 D N 1.465 121.810 120.400 -0.090 0.000 2.193 149 D HA 0.597 5.237 4.640 0.000 0.000 0.244 149 D C -0.698 175.426 176.300 -0.293 0.000 1.064 149 D CA -0.237 53.589 54.000 -0.289 0.000 0.845 149 D CB 2.633 43.225 40.800 -0.347 0.000 1.148 149 D HN 0.649 nan 8.370 nan 0.000 0.464 150 E N 0.650 120.645 120.200 -0.342 0.000 2.222 150 E HA 0.170 4.520 4.350 0.000 0.000 0.267 150 E C -0.093 176.302 176.600 -0.341 0.000 0.884 150 E CA -0.479 55.716 56.400 -0.341 0.000 0.764 150 E CB 2.213 31.711 29.700 -0.336 0.000 1.169 150 E HN 0.495 nan 8.360 nan 0.000 0.413 151 Q N 1.830 121.403 119.800 -0.378 0.000 2.247 151 Q HA 0.167 4.507 4.340 0.000 0.000 0.211 151 Q C 0.200 176.098 176.000 -0.169 0.000 0.861 151 Q CA 0.395 56.020 55.803 -0.298 0.000 0.949 151 Q CB 0.407 28.952 28.738 -0.322 0.000 1.115 151 Q HN 0.749 nan 8.270 nan 0.000 0.507 152 H N -1.786 117.113 119.070 -0.284 0.000 2.274 152 H HA 0.223 4.779 4.556 0.000 0.000 0.271 152 H C -0.419 174.706 175.328 -0.339 0.000 0.945 152 H CA 0.134 55.947 56.048 -0.392 0.000 1.200 152 H CB 0.966 30.358 29.762 -0.617 0.000 1.456 152 H HN 0.115 nan 8.280 nan 0.000 0.536 153 F N -0.925 118.868 119.950 -0.262 0.000 2.741 153 F HA 0.629 5.156 4.527 0.000 0.000 0.311 153 F C -2.125 173.588 175.800 -0.145 0.000 1.149 153 F CA -1.280 56.594 58.000 -0.210 0.000 0.930 153 F CB 1.256 40.102 39.000 -0.257 0.000 1.312 153 F HN -0.292 nan 8.300 nan 0.000 0.450 154 V N 2.006 121.975 119.914 0.093 0.000 2.760 154 V HA 0.745 4.865 4.120 0.000 0.000 0.309 154 V C -1.188 174.988 176.094 0.136 0.000 1.077 154 V CA -0.798 61.515 62.300 0.021 0.000 0.910 154 V CB 1.997 33.796 31.823 -0.040 0.000 1.008 154 V HN 0.832 nan 8.190 nan 0.000 0.424 155 V N 5.914 125.899 119.914 0.119 0.000 2.588 155 V HA 0.733 4.853 4.120 0.000 0.000 0.304 155 V C -0.342 175.781 176.094 0.047 0.000 1.042 155 V CA -0.422 61.939 62.300 0.101 0.000 0.877 155 V CB 1.732 33.637 31.823 0.136 0.000 0.996 155 V HN 0.964 nan 8.190 nan 0.000 0.425 156 M N 2.528 122.145 119.600 0.030 0.000 2.520 156 M HA 0.925 5.405 4.480 0.000 0.000 0.280 156 M C -0.197 176.113 176.300 0.016 0.000 1.232 156 M CA -0.470 54.840 55.300 0.016 0.000 0.892 156 M CB 2.404 34.998 32.600 -0.009 0.000 1.728 156 M HN 1.178 nan 8.290 nan 0.000 0.475 157 G N 0.227 109.043 108.800 0.025 0.000 2.788 157 G HA2 0.436 4.396 3.960 0.000 0.000 0.686 157 G HA3 0.436 4.396 3.960 0.000 0.000 0.686 157 G C 0.080 174.999 174.900 0.033 0.000 1.147 157 G CA -0.124 44.994 45.100 0.030 0.000 0.755 157 G HN 2.426 nan 8.290 nan 0.000 0.634 158 G N 0.293 109.114 108.800 0.035 0.000 2.594 158 G HA2 0.242 4.202 3.960 0.000 0.000 0.297 158 G HA3 0.242 4.202 3.960 0.000 0.000 0.297 158 G C 0.830 175.747 174.900 0.029 0.000 1.273 158 G CA 1.367 46.485 45.100 0.030 0.000 0.974 158 G HN 2.770 nan 8.290 nan 0.000 0.552 159 T N -1.993 112.576 114.554 0.025 0.000 2.794 159 T HA 0.543 4.893 4.350 0.000 0.000 0.304 159 T C 1.564 176.279 174.700 0.026 0.000 0.973 159 T CA 0.814 62.929 62.100 0.024 0.000 0.972 159 T CB 0.883 69.763 68.868 0.020 0.000 0.952 159 T HN 1.546 nan 8.240 nan 0.000 0.509 160 T N 0.953 115.526 114.554 0.031 0.000 2.851 160 T HA -0.065 4.285 4.350 0.000 0.000 0.262 160 T C 1.514 176.236 174.700 0.037 0.000 1.043 160 T CA 0.656 62.778 62.100 0.036 0.000 1.140 160 T CB -0.480 68.413 68.868 0.042 0.000 0.872 160 T HN 0.634 nan 8.240 nan 0.000 0.446 161 E N 2.161 122.381 120.200 0.034 0.000 2.149 161 E HA -0.183 4.167 4.350 0.000 0.000 0.215 161 E C -0.268 176.350 176.600 0.029 0.000 1.055 161 E CA 2.134 58.554 56.400 0.033 0.000 0.870 161 E CB -1.099 28.617 29.700 0.027 0.000 0.764 161 E HN 0.547 nan 8.360 nan 0.000 0.463 162 P HA -0.130 nan 4.420 nan 0.000 0.216 162 P C 1.563 178.866 177.300 0.005 0.000 1.153 162 P CA 1.377 64.484 63.100 0.012 0.000 0.844 162 P CB -0.114 31.591 31.700 0.008 0.000 0.787 163 I N -0.092 120.482 120.570 0.008 0.000 2.315 163 I HA -0.179 3.991 4.170 0.000 0.000 0.248 163 I C 2.677 178.788 176.117 -0.010 0.000 1.117 163 I CA 1.203 62.499 61.300 -0.006 0.000 1.404 163 I CB -0.859 37.142 38.000 0.003 0.000 1.071 163 I HN -0.088 nan 8.210 nan 0.000 0.419 164 A N 1.465 124.308 122.820 0.038 0.000 1.845 164 A HA -0.243 4.077 4.320 0.000 0.000 0.215 164 A C 2.509 180.132 177.584 0.064 0.000 1.195 164 A CA 2.799 54.898 52.037 0.104 0.000 0.616 164 A CB -1.392 17.690 19.000 0.137 0.000 0.832 164 A HN 0.494 nan 8.150 nan 0.000 0.443 165 T N -1.109 113.474 114.554 0.050 0.000 2.699 165 T HA -0.134 4.216 4.350 0.000 0.000 0.268 165 T C 1.970 176.665 174.700 -0.008 0.000 1.036 165 T CA 2.206 64.327 62.100 0.036 0.000 1.147 165 T CB -0.922 67.962 68.868 0.027 0.000 0.862 165 T HN 0.719 nan 8.240 nan 0.000 0.446 166 A N 2.207 125.007 122.820 -0.034 0.000 1.873 166 A HA -0.060 4.260 4.320 0.000 0.000 0.218 166 A C 2.556 180.066 177.584 -0.123 0.000 1.193 166 A CA 2.134 54.133 52.037 -0.062 0.000 0.629 166 A CB -0.790 18.174 19.000 -0.060 0.000 0.826 166 A HN 0.422 nan 8.150 nan 0.000 0.447 167 M N -1.129 118.334 119.600 -0.229 0.000 2.086 167 M HA -0.116 4.364 4.480 0.000 0.000 0.261 167 M C 2.232 178.262 176.300 -0.450 0.000 1.067 167 M CA 1.623 56.626 55.300 -0.496 0.000 1.116 167 M CB -1.191 30.808 32.600 -1.002 0.000 1.348 167 M HN 0.512 nan 8.290 nan 0.000 0.407 168 R N 0.056 120.425 120.500 -0.219 0.000 2.170 168 R HA -0.217 4.123 4.340 0.000 0.000 0.242 168 R C 1.974 178.321 176.300 0.078 0.000 1.145 168 R CA 1.889 58.053 56.100 0.108 0.000 0.984 168 R CB -0.042 30.372 30.300 0.190 0.000 0.869 168 R HN 0.518 nan 8.270 nan 0.000 0.455 169 E N -0.746 119.457 120.200 0.005 0.000 2.201 169 E HA -0.047 4.303 4.350 0.000 0.000 0.193 169 E C 1.109 177.704 176.600 -0.009 0.000 0.957 169 E CA 0.829 57.235 56.400 0.010 0.000 0.858 169 E CB 0.234 29.932 29.700 -0.003 0.000 0.816 169 E HN 0.317 nan 8.360 nan 0.000 0.475 170 S N -0.386 115.287 115.700 -0.045 0.000 2.634 170 S HA 0.027 4.497 4.470 0.000 0.000 0.221 170 S C 0.085 174.652 174.600 -0.055 0.000 0.952 170 S CA -0.622 57.543 58.200 -0.058 0.000 0.930 170 S CB -0.316 62.839 63.200 -0.076 0.000 0.780 170 S HN 0.288 nan 8.310 nan 0.000 0.498 171 Y N 2.870 123.083 120.300 -0.146 0.000 2.308 171 Y HA 0.611 5.161 4.550 0.000 0.000 0.329 171 Y C 0.095 175.939 175.900 -0.093 0.000 1.111 171 Y CA -0.896 57.124 58.100 -0.133 0.000 1.179 171 Y CB 0.715 39.103 38.460 -0.119 0.000 1.201 171 Y HN 0.148 nan 8.280 nan 0.000 0.483 172 R N 3.644 123.524 120.500 -1.032 0.000 2.668 172 R HA 0.734 5.074 4.340 0.000 0.000 0.272 172 R C -1.081 174.663 176.300 -0.927 0.000 1.019 172 R CA -0.962 54.705 56.100 -0.721 0.000 0.894 172 R CB 1.432 31.524 30.300 -0.346 0.000 1.228 172 R HN 0.757 nan 8.270 nan 0.000 0.460 173 A N 0.740 123.240 122.820 -0.534 0.000 2.346 173 A HA 0.268 4.588 4.320 0.000 0.000 0.252 173 A C 0.224 177.705 177.584 -0.171 0.000 1.089 173 A CA 0.694 52.557 52.037 -0.291 0.000 0.797 173 A CB -0.083 18.851 19.000 -0.110 0.000 1.047 173 A HN 0.967 nan 8.150 nan 0.000 0.494 174 D N -1.553 118.808 120.400 -0.065 0.000 2.751 174 D HA -0.146 4.494 4.640 0.000 0.000 0.233 174 D C -0.347 175.950 176.300 -0.006 0.000 1.149 174 D CA 0.875 54.861 54.000 -0.024 0.000 0.682 174 D CB -1.547 39.235 40.800 -0.030 0.000 1.068 174 D HN 0.505 nan 8.370 nan 0.000 0.429 175 L N 0.278 121.505 121.223 0.005 0.000 2.461 175 L HA 0.152 4.492 4.340 0.000 0.000 0.272 175 L C 1.144 178.093 176.870 0.132 0.000 1.197 175 L CA -0.153 54.695 54.840 0.014 0.000 0.836 175 L CB 0.430 42.461 42.059 -0.046 0.000 1.105 175 L HN 0.219 nan 8.230 nan 0.000 0.477 176 D N 1.460 121.894 120.400 0.057 0.000 2.357 176 D HA -0.027 4.613 4.640 0.000 0.000 0.242 176 D C 0.719 177.044 176.300 0.040 0.000 1.153 176 D CA -0.297 53.749 54.000 0.077 0.000 0.918 176 D CB 0.975 41.784 40.800 0.015 0.000 1.181 176 D HN 0.331 nan 8.370 nan 0.000 0.435 177 L N 2.317 123.578 121.223 0.063 0.000 2.012 177 L HA -0.105 4.235 4.340 0.000 0.000 0.210 177 L C 2.014 178.773 176.870 -0.185 0.000 1.073 177 L CA 2.163 56.922 54.840 -0.136 0.000 0.748 177 L CB -0.932 41.136 42.059 0.015 0.000 0.891 177 L HN 0.754 nan 8.230 nan 0.000 0.431 178 E N -0.742 119.406 120.200 -0.087 0.000 2.110 178 E HA -0.226 4.124 4.350 0.000 0.000 0.193 178 E C 2.026 178.568 176.600 -0.096 0.000 0.988 178 E CA 1.122 57.473 56.400 -0.082 0.000 0.804 178 E CB -0.149 29.523 29.700 -0.046 0.000 0.745 178 E HN 0.639 nan 8.360 nan 0.000 0.458 179 A N 1.324 124.089 122.820 -0.091 0.000 1.855 179 A HA -0.061 4.259 4.320 0.000 0.000 0.215 179 A C 2.455 179.964 177.584 -0.126 0.000 1.191 179 A CA 1.758 53.740 52.037 -0.092 0.000 0.613 179 A CB -0.937 18.018 19.000 -0.075 0.000 0.829 179 A HN 0.412 nan 8.150 nan 0.000 0.442 180 A N -0.491 122.222 122.820 -0.179 0.000 1.917 180 A HA -0.077 4.243 4.320 0.000 0.000 0.219 180 A C 2.237 179.694 177.584 -0.212 0.000 1.182 180 A CA 2.023 53.922 52.037 -0.230 0.000 0.633 180 A CB -1.067 17.651 19.000 -0.469 0.000 0.819 180 A HN 0.442 nan 8.150 nan 0.000 0.448 181 V N -0.153 119.627 119.914 -0.223 0.000 2.343 181 V HA -0.193 3.927 4.120 0.000 0.000 0.247 181 V C 2.803 178.833 176.094 -0.107 0.000 1.051 181 V CA 1.975 64.181 62.300 -0.158 0.000 1.036 181 V CB -1.488 30.254 31.823 -0.135 0.000 0.654 181 V HN 0.631 nan 8.190 nan 0.000 0.451 182 G N 0.322 109.063 108.800 -0.098 0.000 2.421 182 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 182 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 182 G C 1.474 176.329 174.900 -0.076 0.000 1.171 182 G CA 0.942 45.997 45.100 -0.075 0.000 0.775 182 G HN 0.352 nan 8.290 nan 0.000 0.543 183 I N 2.083 122.600 120.570 -0.088 0.000 2.145 183 I HA -0.239 3.931 4.170 0.000 0.000 0.244 183 I C 3.217 179.279 176.117 -0.092 0.000 1.075 183 I CA 1.458 62.705 61.300 -0.089 0.000 1.332 183 I CB -1.413 36.535 38.000 -0.088 0.000 1.033 183 I HN 0.279 nan 8.210 nan 0.000 0.410 184 A N 0.383 123.149 122.820 -0.089 0.000 1.872 184 A HA -0.101 4.219 4.320 0.000 0.000 0.214 184 A C 2.532 180.080 177.584 -0.060 0.000 1.187 184 A CA 1.624 53.614 52.037 -0.079 0.000 0.614 184 A CB -0.976 17.982 19.000 -0.070 0.000 0.826 184 A HN 0.232 nan 8.150 nan 0.000 0.442 185 V N 1.307 121.188 119.914 -0.055 0.000 2.332 185 V HA -0.281 3.839 4.120 0.000 0.000 0.248 185 V C 2.275 178.346 176.094 -0.038 0.000 1.055 185 V CA 2.186 64.463 62.300 -0.039 0.000 1.038 185 V CB -0.989 30.812 31.823 -0.038 0.000 0.651 185 V HN 0.553 nan 8.190 nan 0.000 0.450 186 N N 0.532 119.204 118.700 -0.046 0.000 2.188 186 N HA -0.076 4.664 4.740 0.000 0.000 0.184 186 N C 1.899 177.382 175.510 -0.044 0.000 1.018 186 N CA 1.589 54.614 53.050 -0.042 0.000 0.858 186 N CB -0.474 37.985 38.487 -0.046 0.000 0.989 186 N HN 0.492 nan 8.380 nan 0.000 0.426 187 A N 1.149 123.934 122.820 -0.059 0.000 1.972 187 A HA -0.026 4.294 4.320 0.000 0.000 0.219 187 A C 2.331 179.890 177.584 -0.041 0.000 1.169 187 A CA 0.789 52.788 52.037 -0.064 0.000 0.635 187 A CB -0.648 18.290 19.000 -0.104 0.000 0.810 187 A HN 0.206 nan 8.150 nan 0.000 0.446 188 L N -1.270 119.933 121.223 -0.033 0.000 2.201 188 L HA -0.113 4.227 4.340 0.000 0.000 0.212 188 L C 2.628 179.491 176.870 -0.012 0.000 1.105 188 L CA 0.959 55.789 54.840 -0.017 0.000 0.775 188 L CB -0.268 41.784 42.059 -0.011 0.000 0.913 188 L HN 0.333 nan 8.230 nan 0.000 0.440 189 R N -0.572 119.918 120.500 -0.017 0.000 2.280 189 R HA -0.072 4.268 4.340 0.000 0.000 0.207 189 R C 1.396 177.690 176.300 -0.011 0.000 1.043 189 R CA 0.402 56.494 56.100 -0.012 0.000 1.006 189 R CB 0.059 30.349 30.300 -0.015 0.000 0.885 189 R HN 0.313 nan 8.270 nan 0.000 0.467 190 Q N -0.050 119.742 119.800 -0.013 0.000 2.373 190 Q HA 0.143 4.483 4.340 0.000 0.000 0.206 190 Q C 0.513 176.511 176.000 -0.004 0.000 0.942 190 Q CA 0.269 56.066 55.803 -0.010 0.000 0.953 190 Q CB 0.857 29.586 28.738 -0.015 0.000 1.022 190 Q HN 0.262 nan 8.270 nan 0.000 0.502 191 G N -1.185 107.614 108.800 -0.001 0.000 2.597 191 G HA2 0.707 4.667 3.960 0.000 0.000 0.317 191 G HA3 0.707 4.667 3.960 0.000 0.000 0.317 191 G C -0.264 174.639 174.900 0.005 0.000 1.230 191 G CA -0.079 45.023 45.100 0.004 0.000 0.996 191 G HN 0.268 nan 8.290 nan 0.000 0.490 202 D N 3.272 123.674 120.400 0.003 0.000 2.865 202 D HA -0.132 4.508 4.640 0.000 0.000 0.231 202 D C -0.548 175.752 176.300 0.000 0.000 1.069 202 D CA 1.196 55.198 54.000 0.002 0.000 0.761 202 D CB -0.748 40.051 40.800 -0.001 0.000 1.081 202 D HN 0.810 nan 8.370 nan 0.000 0.440 203 V N 0.311 120.227 119.914 0.002 0.000 3.871 203 V HA 0.772 4.892 4.120 0.000 0.000 0.274 203 V C 1.447 177.543 176.094 0.004 0.000 1.104 203 V CA 0.445 62.746 62.300 0.001 0.000 0.852 203 V CB 1.266 33.090 31.823 0.002 0.000 1.222 203 V HN 0.413 nan 8.190 nan 0.000 0.420 204 A N 0.857 123.679 122.820 0.004 0.000 2.324 204 A HA 0.259 4.579 4.320 0.000 0.000 0.240 204 A C 0.982 178.574 177.584 0.013 0.000 1.347 204 A CA 0.954 52.995 52.037 0.007 0.000 1.036 204 A CB -0.769 18.235 19.000 0.005 0.000 0.917 204 A HN 0.670 nan 8.150 nan 0.000 0.519 205 S N 0.467 116.176 115.700 0.014 0.000 2.217 205 S HA 0.565 5.035 4.470 0.000 0.000 0.168 205 S C -0.735 173.880 174.600 0.025 0.000 1.526 205 S CA -0.530 57.681 58.200 0.019 0.000 1.150 205 S CB -1.012 62.196 63.200 0.013 0.000 1.158 205 S HN 0.564 nan 8.310 nan 0.000 0.473 206 L N 0.058 121.302 121.223 0.034 0.000 2.671 206 L HA 0.665 5.005 4.340 0.000 0.000 0.259 206 L C -0.622 176.287 176.870 0.065 0.000 1.021 206 L CA -0.960 53.908 54.840 0.046 0.000 0.871 206 L CB 0.980 43.062 42.059 0.037 0.000 1.472 206 L HN 0.225 nan 8.230 nan 0.000 0.410 207 E N 0.564 120.817 120.200 0.089 0.000 2.130 207 E HA 0.679 5.029 4.350 0.000 0.000 0.284 207 E C -1.537 175.132 176.600 0.116 0.000 1.018 207 E CA -0.542 55.931 56.400 0.121 0.000 0.817 207 E CB 1.314 31.113 29.700 0.165 0.000 1.078 207 E HN 0.555 nan 8.360 nan 0.000 0.396 208 V N 2.849 122.821 119.914 0.096 0.000 2.735 208 V HA 0.885 5.005 4.120 0.000 0.000 0.310 208 V C -0.403 175.728 176.094 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 33.349 31.823 0.042 0.000 1.005 208 V HN 0.854 nan 8.190 nan 0.000 0.428 209 A N 3.079 125.956 122.820 0.095 0.000 2.586 209 A HA 0.978 5.298 4.320 0.000 0.000 0.290 209 A C -1.146 176.512 177.584 0.124 0.000 1.086 209 A CA -0.152 51.859 52.037 -0.043 0.000 0.665 209 A CB 1.993 20.813 19.000 -0.299 0.000 1.279 209 A HN 1.840 nan 8.150 nan 0.000 0.423 210 V N -2.318 117.577 119.914 -0.032 0.000 3.130 210 V HA 0.877 4.997 4.120 0.000 0.000 0.310 210 V C -1.463 174.705 176.094 0.122 0.000 1.158 210 V CA -0.852 61.544 62.300 0.160 0.000 1.029 210 V CB 1.834 33.766 31.823 0.181 0.000 1.057 210 V HN 0.986 nan 8.190 nan 0.000 0.436 211 L N 2.562 123.933 121.223 0.248 0.000 2.387 211 L HA 0.548 4.888 4.340 0.000 0.000 0.259 211 L C -0.282 176.656 176.870 0.114 0.000 1.050 211 L CA 0.153 55.137 54.840 0.241 0.000 0.922 211 L CB 0.232 42.488 42.059 0.329 0.000 1.280 211 L HN 0.896 nan 8.230 nan 0.000 0.449 212 D N 1.678 122.126 120.400 0.079 0.000 2.359 212 D HA -0.028 4.612 4.640 0.000 0.000 0.250 212 D C 1.051 177.360 176.300 0.015 0.000 1.264 212 D CA 0.288 54.305 54.000 0.028 0.000 0.911 212 D CB 0.933 41.754 40.800 0.035 0.000 1.056 212 D HN 0.600 nan 8.370 nan 0.000 0.499 213 Q N 2.649 122.434 119.800 -0.024 0.000 2.291 213 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 213 Q C 1.509 177.505 176.000 -0.007 0.000 0.976 213 Q CA 1.428 57.224 55.803 -0.012 0.000 0.875 213 Q CB 0.125 28.838 28.738 -0.040 0.000 0.927 213 Q HN 0.513 nan 8.270 nan 0.000 0.450 214 S N -0.261 115.430 115.700 -0.015 0.000 2.419 214 S HA -0.092 4.378 4.470 0.000 0.000 0.233 214 S C 0.733 175.337 174.600 0.006 0.000 1.016 214 S CA 0.027 58.224 58.200 -0.006 0.000 0.974 214 S CB -0.215 62.981 63.200 -0.007 0.000 0.786 214 S HN 0.295 nan 8.310 nan 0.000 0.492 215 R N 2.127 122.635 120.500 0.015 0.000 2.623 215 R HA 0.184 4.524 4.340 0.000 0.000 0.271 215 R C -1.652 174.660 176.300 0.020 0.000 1.043 215 R CA -1.235 54.878 56.100 0.021 0.000 1.083 215 R CB -0.013 30.306 30.300 0.032 0.000 0.974 215 R HN 0.224 nan 8.270 nan 0.000 0.436 216 P HA -0.183 nan 4.420 nan 0.000 0.212 216 P C 0.741 178.049 177.300 0.013 0.000 1.178 216 P CA 1.428 64.536 63.100 0.013 0.000 0.915 216 P CB 0.236 31.942 31.700 0.011 0.000 0.788 217 R N -1.707 118.798 120.500 0.009 0.000 1.933 217 R HA 0.216 4.556 4.340 0.000 0.000 0.167 217 R C 0.368 176.669 176.300 0.001 0.000 1.823 217 R CA -0.177 55.921 56.100 -0.003 0.000 1.418 217 R CB 0.290 30.576 30.300 -0.022 0.000 1.174 217 R HN -0.163 nan 8.270 nan 0.000 0.476 218 R N 1.468 121.967 120.500 -0.001 0.000 2.357 218 R HA 0.130 4.470 4.340 0.000 0.000 0.330 218 R C 0.253 176.600 176.300 0.079 0.000 1.102 218 R CA 0.319 56.435 56.100 0.027 0.000 0.974 218 R CB 1.222 31.536 30.300 0.023 0.000 1.002 218 R HN 0.449 nan 8.270 nan 0.000 0.463 219 A N 4.328 127.215 122.820 0.112 0.000 2.123 219 A HA -0.037 4.283 4.320 0.000 0.000 0.214 219 A C 0.620 178.313 177.584 0.182 0.000 1.152 219 A CA 0.039 52.153 52.037 0.128 0.000 0.728 219 A CB 0.040 19.115 19.000 0.127 0.000 0.814 219 A HN 0.637 nan 8.150 nan 0.000 0.464 220 F N 1.144 121.140 119.950 0.076 0.000 2.484 220 F HA 0.472 4.999 4.527 0.000 0.000 0.360 220 F C 0.638 176.478 175.800 0.066 0.000 1.101 220 F CA 0.008 58.061 58.000 0.090 0.000 1.251 220 F CB 0.398 39.434 39.000 0.060 0.000 1.132 220 F HN 0.111 nan 8.300 nan 0.000 0.570 221 R N 6.143 126.301 120.500 -0.569 0.000 2.566 221 R HA 0.357 4.697 4.340 0.000 0.000 0.271 221 R C -1.272 174.723 176.300 -0.507 0.000 1.071 221 R CA -0.828 55.067 56.100 -0.341 0.000 0.915 221 R CB 1.610 31.839 30.300 -0.118 0.000 1.228 221 R HN 0.812 nan 8.270 nan 0.000 0.449 222 R N 3.224 123.554 120.500 -0.283 0.000 2.500 222 R HA 0.487 4.827 4.340 0.000 0.000 0.277 222 R C -0.111 176.144 176.300 -0.076 0.000 1.026 222 R CA -0.533 55.462 56.100 -0.175 0.000 1.058 222 R CB 1.153 31.426 30.300 -0.044 0.000 1.078 222 R HN 0.430 nan 8.270 nan 0.000 0.509 223 I N 2.391 122.937 120.570 -0.040 0.000 2.359 223 I HA 0.253 4.423 4.170 0.000 0.000 0.284 223 I C 0.462 176.583 176.117 0.007 0.000 1.018 223 I CA -0.478 60.814 61.300 -0.014 0.000 1.173 223 I CB 1.554 39.546 38.000 -0.013 0.000 1.326 223 I HN 0.696 nan 8.210 nan 0.000 0.462 224 A N 4.718 127.545 122.820 0.012 0.000 2.325 224 A HA 0.497 4.817 4.320 0.000 0.000 0.260 224 A C 1.498 179.093 177.584 0.018 0.000 1.133 224 A CA 0.483 52.533 52.037 0.022 0.000 0.801 224 A CB -0.228 18.786 19.000 0.022 0.000 1.092 224 A HN 0.835 nan 8.150 nan 0.000 0.504 225 G N -0.510 108.303 108.800 0.021 0.000 2.739 225 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 225 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 225 G C 1.369 176.275 174.900 0.010 0.000 1.298 225 G CA 2.036 47.145 45.100 0.017 0.000 0.804 225 G HN 0.801 nan 8.290 nan 0.000 0.623 226 T N 1.800 116.360 114.554 0.010 0.000 2.653 226 T HA -0.224 4.126 4.350 0.000 0.000 0.267 226 T C 2.649 177.351 174.700 0.004 0.000 1.037 226 T CA 2.410 64.513 62.100 0.007 0.000 1.159 226 T CB -0.586 68.286 68.868 0.007 0.000 0.859 226 T HN 0.512 nan 8.240 nan 0.000 0.449 227 A N 0.509 123.331 122.820 0.004 0.000 1.968 227 A HA 0.186 4.506 4.320 0.000 0.000 0.217 227 A C 2.318 179.900 177.584 -0.003 0.000 1.169 227 A CA 0.827 52.864 52.037 0.001 0.000 0.638 227 A CB -0.673 18.328 19.000 0.002 0.000 0.812 227 A HN 0.486 nan 8.150 nan 0.000 0.446 228 L N -0.544 120.679 121.223 -0.001 0.000 2.156 228 L HA -0.130 4.210 4.340 0.000 0.000 0.208 228 L C 2.488 179.354 176.870 -0.007 0.000 1.095 228 L CA 0.915 55.752 54.840 -0.005 0.000 0.770 228 L CB -0.353 41.708 42.059 0.003 0.000 0.914 228 L HN 0.437 nan 8.230 nan 0.000 0.439 229 E N 0.345 120.543 120.200 -0.003 0.000 2.065 229 E HA -0.301 4.049 4.350 0.000 0.000 0.201 229 E C 1.315 177.910 176.600 -0.009 0.000 1.016 229 E CA 1.441 57.839 56.400 -0.004 0.000 0.818 229 E CB -0.351 29.349 29.700 -0.002 0.000 0.749 229 E HN 0.634 nan 8.360 nan 0.000 0.453 230 Q N 0.070 119.864 119.800 -0.009 0.000 2.404 230 Q HA 0.210 4.550 4.340 0.000 0.000 0.272 230 Q C 1.130 177.119 176.000 -0.019 0.000 0.939 230 Q CA -0.032 55.764 55.803 -0.012 0.000 0.945 230 Q CB 0.213 28.946 28.738 -0.009 0.000 1.195 230 Q HN 0.215 nan 8.270 nan 0.000 0.415 231 L N -2.065 119.144 121.223 -0.024 0.000 3.174 231 L HA 0.161 4.501 4.340 0.000 0.000 0.313 231 L C 0.111 176.958 176.870 -0.039 0.000 1.021 231 L CA -0.076 54.743 54.840 -0.036 0.000 1.269 231 L CB 0.838 42.871 42.059 -0.042 0.000 2.173 231 L HN 0.070 nan 8.230 nan 0.000 0.591 232 V N 4.942 124.838 119.914 -0.030 0.000 2.387 232 V HA 0.298 4.418 4.120 0.000 0.000 0.260 232 V C -1.821 174.258 176.094 -0.025 0.000 1.054 232 V CA -1.428 60.855 62.300 -0.028 0.000 0.967 232 V CB 0.538 32.350 31.823 -0.019 0.000 1.036 232 V HN 0.021 nan 8.190 nan 0.000 0.481 233 P HA 0.294 nan 4.420 nan 0.000 0.271 233 P C -0.241 177.047 177.300 -0.021 0.000 1.218 233 P CA -0.175 62.910 63.100 -0.026 0.000 0.780 233 P CB 1.215 32.897 31.700 -0.031 0.000 0.901 234 A N 2.572 125.381 122.820 -0.017 0.000 2.296 234 A HA 0.302 4.622 4.320 0.000 0.000 0.264 234 A C 0.740 178.315 177.584 -0.015 0.000 1.097 234 A CA -0.476 51.553 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 0.693 nan 8.150 nan 0.000 0.495 235 E N 0.000 120.192 120.200 -0.013 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440