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 3nt9_1_A DATA FIRST_RESID 3 DATA SEQUENCE ELIKENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSYTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFTSNGPV MQKKTLGWEA GTEMLYPADG DATA SEQUENCE GLEGRSDEAL KLVGGGHLIC NLKSTYRSKK PAKNLKVPGV YYVDRRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.631 176.600 0.051 0.000 1.382 3 E CA 0.000 56.428 56.400 0.047 0.000 0.976 3 E CB 0.000 29.739 29.700 0.065 0.000 0.812 4 L N 0.882 122.138 121.223 0.056 0.000 2.131 4 L HA 0.020 4.364 4.340 0.006 0.000 0.210 4 L C 1.291 178.139 176.870 -0.037 0.000 1.092 4 L CA 1.092 55.944 54.840 0.020 0.000 0.759 4 L CB -0.184 41.903 42.059 0.047 0.000 0.903 4 L HN 0.393 nan 8.230 nan 0.000 0.435 5 I N 1.432 121.999 120.570 -0.005 0.000 2.287 5 I HA 0.152 4.326 4.170 0.006 0.000 0.290 5 I C 0.411 176.609 176.117 0.135 0.000 1.069 5 I CA -0.166 61.106 61.300 -0.048 0.000 1.237 5 I CB 0.122 38.048 38.000 -0.124 0.000 1.418 5 I HN 0.211 nan 8.210 nan 0.000 0.481 6 K N 3.872 124.317 120.400 0.076 0.000 2.117 6 K HA 0.149 4.473 4.320 0.006 0.000 0.240 6 K C 0.810 177.532 176.600 0.203 0.000 1.031 6 K CA -0.556 55.804 56.287 0.121 0.000 0.909 6 K CB 1.234 33.767 32.500 0.054 0.000 1.097 6 K HN 0.252 nan 8.250 nan 0.000 0.492 7 E N 0.673 120.973 120.200 0.166 0.000 2.204 7 E HA -0.096 4.258 4.350 0.006 0.000 0.194 7 E C -0.515 176.169 176.600 0.140 0.000 0.989 7 E CA 1.167 57.687 56.400 0.199 0.000 0.824 7 E CB 0.106 29.858 29.700 0.087 0.000 0.756 7 E HN 0.383 nan 8.360 nan 0.000 0.477 8 N N -0.311 118.435 118.700 0.076 0.000 2.342 8 N HA 0.328 5.072 4.740 0.006 0.000 0.293 8 N C -1.083 174.422 175.510 -0.007 0.000 1.026 8 N CA -0.461 52.604 53.050 0.025 0.000 0.857 8 N CB 1.337 39.807 38.487 -0.028 0.000 1.256 8 N HN -0.096 nan 8.380 nan 0.000 0.484 9 M N 1.607 121.217 119.600 0.018 0.000 2.457 9 M HA 0.357 4.840 4.480 0.006 0.000 0.300 9 M C -0.863 175.427 176.300 -0.016 0.000 1.141 9 M CA -0.541 54.781 55.300 0.037 0.000 0.901 9 M CB 1.745 34.386 32.600 0.067 0.000 1.687 9 M HN 0.511 nan 8.290 nan 0.000 0.449 10 H N 3.119 122.259 119.070 0.116 0.000 2.525 10 H HA 0.766 5.326 4.556 0.006 0.000 0.340 10 H C -0.368 174.978 175.328 0.031 0.000 1.168 10 H CA -0.333 55.750 56.048 0.058 0.000 1.247 10 H CB 2.183 31.956 29.762 0.018 0.000 1.568 10 H HN 0.647 nan 8.280 nan 0.000 0.536 11 M N 0.463 120.111 119.600 0.080 0.000 2.531 11 M HA 0.576 5.060 4.480 0.006 0.000 0.286 11 M C -1.833 174.385 176.300 -0.137 0.000 1.232 11 M CA -0.939 54.291 55.300 -0.117 0.000 0.877 11 M CB 3.239 35.676 32.600 -0.271 0.000 1.726 11 M HN 0.335 nan 8.290 nan 0.000 0.463 12 K N 2.044 122.318 120.400 -0.210 0.000 2.426 12 K HA 0.841 5.164 4.320 0.006 0.000 0.251 12 K C -1.717 174.725 176.600 -0.264 0.000 0.941 12 K CA -0.793 55.371 56.287 -0.205 0.000 0.808 12 K CB 3.494 35.905 32.500 -0.148 0.000 1.265 12 K HN 0.805 nan 8.250 nan 0.000 0.432 13 L N 1.929 122.956 121.223 -0.327 0.000 2.422 13 L HA 0.564 4.907 4.340 0.006 0.000 0.264 13 L C -1.905 174.729 176.870 -0.393 0.000 0.984 13 L CA -0.654 54.107 54.840 -0.131 0.000 0.819 13 L CB 1.473 43.669 42.059 0.228 0.000 1.330 13 L HN 0.622 nan 8.230 nan 0.000 0.410 14 Y N 4.966 125.354 120.300 0.146 0.000 2.338 14 Y HA 0.596 5.149 4.550 0.005 0.000 0.333 14 Y C -0.164 175.780 175.900 0.073 0.000 0.968 14 Y CA -0.602 57.559 58.100 0.103 0.000 1.123 14 Y CB 1.982 40.478 38.460 0.060 0.000 1.165 14 Y HN 0.496 nan 8.280 nan 0.000 0.452 15 M N 3.666 123.368 119.600 0.171 0.000 2.395 15 M HA 0.558 5.042 4.480 0.006 0.000 0.307 15 M C -1.595 174.684 176.300 -0.035 0.000 1.091 15 M CA -0.289 55.042 55.300 0.051 0.000 0.919 15 M CB 2.401 35.012 32.600 0.019 0.000 1.662 15 M HN 0.880 nan 8.290 nan 0.000 0.440 16 E N 2.944 123.034 120.200 -0.184 0.000 2.383 16 E HA 0.813 5.166 4.350 0.006 0.000 0.275 16 E C -1.084 175.158 176.600 -0.596 0.000 0.918 16 E CA -0.543 55.620 56.400 -0.395 0.000 0.764 16 E CB 2.628 32.225 29.700 -0.170 0.000 1.252 16 E HN 0.972 nan 8.360 nan 0.000 0.449 17 G N 0.755 108.955 108.800 -1.000 0.000 2.367 17 G HA2 0.299 4.262 3.960 0.006 0.000 0.272 17 G HA3 0.299 4.262 3.960 0.006 0.000 0.272 17 G C -1.389 173.092 174.900 -0.699 0.000 1.271 17 G CA -0.176 44.513 45.100 -0.685 0.000 0.893 17 G HN 0.560 nan 8.290 nan 0.000 0.485 18 T N -0.788 113.663 114.554 -0.171 0.000 2.933 18 T HA 0.642 4.996 4.350 0.006 0.000 0.305 18 T C -1.164 173.635 174.700 0.165 0.000 1.092 18 T CA -0.538 61.621 62.100 0.098 0.000 1.008 18 T CB 2.172 71.094 68.868 0.089 0.000 1.102 18 T HN 0.944 nan 8.240 nan 0.000 0.469 19 V N 2.954 122.953 119.914 0.142 0.000 2.444 19 V HA 0.411 4.535 4.120 0.006 0.000 0.294 19 V C 0.060 176.164 176.094 0.017 0.000 1.022 19 V CA -0.916 61.307 62.300 -0.128 0.000 0.850 19 V CB 1.170 32.468 31.823 -0.874 0.000 0.992 19 V HN 1.014 nan 8.190 nan 0.000 0.426 20 N N 4.653 123.390 118.700 0.063 0.000 2.716 20 N HA -0.231 4.513 4.740 0.006 0.000 0.250 20 N C 0.827 176.300 175.510 -0.062 0.000 1.033 20 N CA 1.244 54.332 53.050 0.064 0.000 0.727 20 N CB -1.056 37.511 38.487 0.133 0.000 0.950 20 N HN 0.897 nan 8.380 nan 0.000 0.541 21 N N -2.022 116.657 118.700 -0.034 0.000 2.965 21 N HA -0.219 4.525 4.740 0.006 0.000 0.232 21 N C -1.348 174.090 175.510 -0.119 0.000 0.913 21 N CA 0.881 53.877 53.050 -0.090 0.000 0.981 21 N CB -0.787 37.611 38.487 -0.149 0.000 1.077 21 N HN 0.533 nan 8.380 nan 0.000 0.589 22 H N 0.861 120.033 119.070 0.170 0.000 2.640 22 H HA 0.131 4.693 4.556 0.010 0.000 0.297 22 H C 0.259 175.794 175.328 0.345 0.000 1.073 22 H CA -0.089 56.105 56.048 0.243 0.000 1.305 22 H CB 0.472 30.399 29.762 0.275 0.000 1.404 22 H HN 0.205 nan 8.280 nan 0.000 0.459 23 H N 5.025 124.278 119.070 0.304 0.000 2.562 23 H HA 0.200 4.762 4.556 0.009 0.000 0.352 23 H C -0.627 174.922 175.328 0.368 0.000 1.125 23 H CA -0.122 56.071 56.048 0.242 0.000 1.379 23 H CB 0.567 30.388 29.762 0.098 0.000 1.464 23 H HN 0.568 nan 8.280 nan 0.000 0.563 24 F N 1.013 120.701 119.950 -0.436 0.000 2.713 24 F HA 0.600 5.129 4.527 0.002 0.000 0.311 24 F C -1.928 173.736 175.800 -0.226 0.000 1.141 24 F CA -1.127 56.784 58.000 -0.148 0.000 0.939 24 F CB 1.435 40.452 39.000 0.028 0.000 1.325 24 F HN 0.290 nan 8.300 nan 0.000 0.453 25 K N 1.501 121.959 120.400 0.097 0.000 2.498 25 K HA 0.728 5.051 4.320 0.006 0.000 0.254 25 K C -1.940 174.810 176.600 0.251 0.000 0.933 25 K CA -0.672 55.655 56.287 0.068 0.000 0.806 25 K CB 2.409 34.965 32.500 0.094 0.000 1.301 25 K HN 0.862 nan 8.250 nan 0.000 0.432 26 C N 0.912 120.368 119.300 0.262 0.000 2.802 26 C HA 0.709 5.172 4.460 0.006 0.000 0.307 26 C C -0.013 175.114 174.990 0.229 0.000 1.222 26 C CA -0.647 58.550 59.018 0.299 0.000 1.580 26 C CB 1.773 29.812 27.740 0.497 0.000 2.119 26 C HN 0.938 nan 8.230 nan 0.000 0.479 27 T N -0.513 114.143 114.554 0.169 0.000 2.916 27 T HA 0.914 5.267 4.350 0.006 0.000 0.292 27 T C -0.607 174.141 174.700 0.079 0.000 1.055 27 T CA -0.381 61.756 62.100 0.062 0.000 1.009 27 T CB 1.727 70.589 68.868 -0.010 0.000 1.118 27 T HN 1.153 nan 8.240 nan 0.000 0.497 28 S N 0.190 115.896 115.700 0.010 0.000 2.596 28 S HA 0.733 5.206 4.470 0.006 0.000 0.270 28 S C -1.689 172.884 174.600 -0.045 0.000 1.155 28 S CA -1.037 57.175 58.200 0.019 0.000 0.827 28 S CB 2.051 65.307 63.200 0.093 0.000 1.130 28 S HN 0.903 nan 8.310 nan 0.000 0.467 29 E N -0.223 119.959 120.200 -0.029 0.000 2.340 29 E HA 0.718 5.072 4.350 0.006 0.000 0.273 29 E C -0.408 176.184 176.600 -0.013 0.000 0.891 29 E CA -1.362 55.016 56.400 -0.036 0.000 0.757 29 E CB 2.309 31.990 29.700 -0.032 0.000 1.231 29 E HN 0.987 nan 8.360 nan 0.000 0.439 30 G N 1.078 109.876 108.800 -0.003 0.000 2.600 30 G HA2 0.581 4.545 3.960 0.006 0.000 0.293 30 G HA3 0.581 4.545 3.960 0.006 0.000 0.293 30 G C -1.510 173.394 174.900 0.006 0.000 1.408 30 G CA -0.608 44.480 45.100 -0.019 0.000 0.782 30 G HN 0.371 nan 8.290 nan 0.000 0.482 31 E N -1.795 118.355 120.200 -0.084 0.000 2.430 31 E HA 0.782 5.135 4.350 0.006 0.000 0.279 31 E C 0.019 176.476 176.600 -0.238 0.000 1.003 31 E CA -0.166 56.150 56.400 -0.139 0.000 0.801 31 E CB 2.051 31.677 29.700 -0.124 0.000 1.313 31 E HN 1.234 nan 8.360 nan 0.000 0.459 32 G N 0.130 108.840 108.800 -0.151 0.000 2.489 32 G HA2 0.534 4.498 3.960 0.006 0.000 0.305 32 G HA3 0.534 4.498 3.960 0.006 0.000 0.305 32 G C -1.519 173.540 174.900 0.265 0.000 1.311 32 G CA -1.001 44.065 45.100 -0.056 0.000 0.813 32 G HN 0.227 nan 8.290 nan 0.000 0.480 33 K N 1.282 121.863 120.400 0.301 0.000 2.527 33 K HA 0.356 4.680 4.320 0.006 0.000 0.240 33 K C -2.051 174.688 176.600 0.231 0.000 0.989 33 K CA -1.660 54.773 56.287 0.243 0.000 0.985 33 K CB 2.944 35.540 32.500 0.159 0.000 1.221 33 K HN 0.052 nan 8.250 nan 0.000 0.458 34 P HA -0.151 nan 4.420 nan 0.000 0.219 34 P C 0.221 177.336 177.300 -0.308 0.000 1.146 34 P CA 1.181 64.082 63.100 -0.332 0.000 0.808 34 P CB 0.116 31.349 31.700 -0.778 0.000 0.779 35 Y N -0.927 119.394 120.300 0.034 0.000 2.510 35 Y HA 0.103 4.657 4.550 0.007 0.000 0.273 35 Y C 1.998 177.928 175.900 0.051 0.000 1.119 35 Y CA 0.504 58.628 58.100 0.040 0.000 1.286 35 Y CB -0.265 38.210 38.460 0.024 0.000 1.061 35 Y HN 0.020 nan 8.280 nan 0.000 0.542 36 E N -0.774 119.531 120.200 0.174 0.000 2.452 36 E HA 0.171 4.524 4.350 0.006 0.000 0.197 36 E C 1.340 177.993 176.600 0.088 0.000 1.022 36 E CA 0.462 56.936 56.400 0.123 0.000 0.890 36 E CB 0.397 30.166 29.700 0.116 0.000 0.918 36 E HN 0.421 nan 8.360 nan 0.000 0.496 37 G N 2.346 111.197 108.800 0.086 0.000 2.149 37 G HA2 -0.259 3.705 3.960 0.006 0.000 0.235 37 G HA3 -0.259 3.705 3.960 0.006 0.000 0.235 37 G C 0.270 175.192 174.900 0.037 0.000 1.018 37 G CA 0.541 45.672 45.100 0.052 0.000 0.728 37 G HN 0.310 nan 8.290 nan 0.000 0.508 38 T N -2.503 112.092 114.554 0.070 0.000 2.887 38 T HA 0.808 5.162 4.350 0.006 0.000 0.288 38 T C -0.628 174.008 174.700 -0.106 0.000 1.021 38 T CA 0.168 62.249 62.100 -0.032 0.000 1.000 38 T CB 2.550 71.461 68.868 0.072 0.000 1.034 38 T HN 1.399 nan 8.240 nan 0.000 0.467 39 Q N 0.175 119.768 119.800 -0.344 0.000 2.578 39 Q HA 0.661 5.005 4.340 0.006 0.000 0.284 39 Q C -1.794 173.993 176.000 -0.354 0.000 0.960 39 Q CA -1.048 54.505 55.803 -0.416 0.000 0.809 39 Q CB 1.725 30.054 28.738 -0.682 0.000 1.462 39 Q HN 0.613 nan 8.270 nan 0.000 0.392 40 T N 1.867 116.301 114.554 -0.200 0.000 2.912 40 T HA 0.674 5.028 4.350 0.006 0.000 0.299 40 T C -0.844 173.807 174.700 -0.083 0.000 1.052 40 T CA -0.663 61.404 62.100 -0.054 0.000 0.996 40 T CB 1.304 70.212 68.868 0.067 0.000 1.070 40 T HN 0.529 nan 8.240 nan 0.000 0.465 41 M N 2.281 121.851 119.600 -0.050 0.000 2.386 41 M HA 0.490 4.974 4.480 0.006 0.000 0.293 41 M C -0.784 175.484 176.300 -0.054 0.000 1.120 41 M CA -0.705 54.567 55.300 -0.046 0.000 0.909 41 M CB 2.943 35.525 32.600 -0.030 0.000 1.661 41 M HN 0.334 nan 8.290 nan 0.000 0.452 42 R N 2.602 123.076 120.500 -0.043 0.000 2.295 42 R HA 0.743 5.087 4.340 0.006 0.000 0.324 42 R C -1.133 175.139 176.300 -0.046 0.000 0.968 42 R CA -0.304 55.770 56.100 -0.042 0.000 0.837 42 R CB 1.485 31.777 30.300 -0.013 0.000 1.133 42 R HN 0.584 nan 8.270 nan 0.000 0.450 43 I N 2.457 122.977 120.570 -0.083 0.000 2.530 43 I HA 0.387 4.560 4.170 0.006 0.000 0.297 43 I C -0.331 175.763 176.117 -0.038 0.000 1.011 43 I CA -0.832 60.418 61.300 -0.084 0.000 1.107 43 I CB 1.992 39.846 38.000 -0.244 0.000 1.285 43 I HN 0.315 nan 8.210 nan 0.000 0.436 44 K N 4.961 125.364 120.400 0.004 0.000 2.426 44 K HA 0.518 4.841 4.320 0.006 0.000 0.254 44 K C -1.247 175.342 176.600 -0.019 0.000 0.936 44 K CA -0.852 55.382 56.287 -0.089 0.000 0.801 44 K CB 2.734 35.208 32.500 -0.043 0.000 1.139 44 K HN 0.239 nan 8.250 nan 0.000 0.424 45 V N 3.843 123.700 119.914 -0.094 0.000 2.387 45 V HA -0.022 4.102 4.120 0.006 0.000 0.260 45 V C 1.247 177.329 176.094 -0.021 0.000 1.054 45 V CA -0.106 62.209 62.300 0.024 0.000 0.967 45 V CB 0.574 32.396 31.823 -0.002 0.000 1.036 45 V HN 0.745 nan 8.190 nan 0.000 0.481 46 V N 1.559 121.510 119.914 0.061 0.000 3.590 46 V HA 0.384 4.508 4.120 0.006 0.000 0.265 46 V C 0.538 176.681 176.094 0.082 0.000 1.239 46 V CA 0.545 62.877 62.300 0.054 0.000 1.117 46 V CB -0.026 31.842 31.823 0.076 0.000 0.818 46 V HN 0.802 nan 8.190 nan 0.000 0.451 47 E N -0.512 119.762 120.200 0.124 0.000 2.343 47 E HA 0.526 4.880 4.350 0.006 0.000 0.278 47 E C 0.558 177.274 176.600 0.192 0.000 0.910 47 E CA -0.108 56.382 56.400 0.150 0.000 0.757 47 E CB 1.729 31.538 29.700 0.182 0.000 1.218 47 E HN 0.479 nan 8.360 nan 0.000 0.435 48 G N 2.154 111.060 108.800 0.175 0.000 2.155 48 G HA2 -0.241 3.723 3.960 0.006 0.000 0.257 48 G HA3 -0.241 3.723 3.960 0.006 0.000 0.257 48 G C 0.391 175.355 174.900 0.107 0.000 0.983 48 G CA 0.128 45.343 45.100 0.192 0.000 0.676 48 G HN 0.731 nan 8.290 nan 0.000 0.528 49 G N 0.186 109.018 108.800 0.053 0.000 2.507 49 G HA2 0.660 4.624 3.960 0.006 0.000 0.271 49 G HA3 0.660 4.624 3.960 0.006 0.000 0.271 49 G C -1.116 173.769 174.900 -0.027 0.000 1.189 49 G CA -0.398 44.688 45.100 -0.024 0.000 0.859 49 G HN 0.336 nan 8.290 nan 0.000 0.542 50 P HA 0.122 nan 4.420 nan 0.000 0.267 50 P C 0.033 177.230 177.300 -0.172 0.000 1.205 50 P CA -0.169 62.866 63.100 -0.107 0.000 0.765 50 P CB 0.854 32.501 31.700 -0.090 0.000 0.828 51 L N 6.027 127.086 121.223 -0.275 0.000 2.499 51 L HA 0.034 4.378 4.340 0.006 0.000 0.273 51 L C -0.912 175.650 176.870 -0.513 0.000 1.195 51 L CA -1.130 53.392 54.840 -0.529 0.000 0.882 51 L CB 0.083 41.588 42.059 -0.923 0.000 1.133 51 L HN 0.327 nan 8.230 nan 0.000 0.483 52 P HA 0.039 nan 4.420 nan 0.000 0.255 52 P C -0.708 176.481 177.300 -0.184 0.000 1.357 52 P CA 0.292 63.202 63.100 -0.316 0.000 0.839 52 P CB -0.241 31.192 31.700 -0.444 0.000 1.356 53 F N -2.639 117.178 119.950 -0.221 0.000 2.643 53 F HA 0.783 5.311 4.527 0.002 0.000 0.314 53 F C -0.711 174.986 175.800 -0.173 0.000 1.096 53 F CA -2.406 55.464 58.000 -0.217 0.000 0.953 53 F CB 0.438 39.258 39.000 -0.299 0.000 1.345 53 F HN -0.206 nan 8.300 nan 0.000 0.468 54 A N 1.754 124.618 122.820 0.073 0.000 2.545 54 A HA 0.156 4.480 4.320 0.006 0.000 0.253 54 A C 0.564 178.219 177.584 0.119 0.000 1.074 54 A CA -0.144 51.917 52.037 0.039 0.000 0.760 54 A CB -0.742 18.265 19.000 0.011 0.000 1.005 54 A HN 0.961 nan 8.150 nan 0.000 0.506 55 F N 1.924 121.826 119.950 -0.079 0.000 2.250 55 F HA -0.186 4.344 4.527 0.005 0.000 0.301 55 F C 1.571 177.462 175.800 0.152 0.000 1.077 55 F CA 2.170 60.161 58.000 -0.014 0.000 1.348 55 F CB 0.128 39.094 39.000 -0.057 0.000 1.040 55 F HN 0.713 nan 8.300 nan 0.000 0.509 56 D N 0.858 121.438 120.400 0.301 0.000 2.190 56 D HA -0.238 4.405 4.640 0.006 0.000 0.200 56 D C 2.268 178.880 176.300 0.519 0.000 0.992 56 D CA 1.861 56.070 54.000 0.348 0.000 0.854 56 D CB -0.527 40.277 40.800 0.007 0.000 0.936 56 D HN 0.595 nan 8.370 nan 0.000 0.462 57 I N -2.219 118.545 120.570 0.323 0.000 3.001 57 I HA -0.094 4.080 4.170 0.006 0.000 0.268 57 I C 1.673 177.932 176.117 0.237 0.000 1.267 57 I CA 0.798 62.314 61.300 0.360 0.000 1.472 57 I CB -0.215 37.812 38.000 0.045 0.000 1.089 57 I HN -0.103 nan 8.210 nan 0.000 0.468 58 L N 0.915 122.191 121.223 0.088 0.000 2.567 58 L HA 0.285 4.629 4.340 0.006 0.000 0.225 58 L C 2.872 179.841 176.870 0.164 0.000 1.119 58 L CA 0.481 55.321 54.840 0.000 0.000 0.871 58 L CB -0.411 41.486 42.059 -0.269 0.000 1.036 58 L HN 0.272 nan 8.230 nan 0.000 0.459 59 A N 0.950 123.951 122.820 0.302 0.000 1.917 59 A HA -0.242 4.082 4.320 0.006 0.000 0.219 59 A C 2.345 180.089 177.584 0.267 0.000 1.182 59 A CA 2.486 54.770 52.037 0.411 0.000 0.633 59 A CB -0.922 18.364 19.000 0.477 0.000 0.819 59 A HN 0.481 nan 8.150 nan 0.000 0.448 60 T N -3.527 111.064 114.554 0.062 0.000 3.160 60 T HA 0.106 4.460 4.350 0.006 0.000 0.257 60 T C 1.411 176.100 174.700 -0.018 0.000 1.147 60 T CA 1.216 63.271 62.100 -0.074 0.000 1.064 60 T CB -0.025 68.699 68.868 -0.240 0.000 0.949 60 T HN 0.236 nan 8.240 nan 0.000 0.526 61 S N 0.162 115.919 115.700 0.096 0.000 2.517 61 S HA 0.374 4.848 4.470 0.006 0.000 0.214 61 S C 0.194 174.860 174.600 0.110 0.000 0.991 61 S CA -0.516 57.805 58.200 0.201 0.000 0.906 61 S CB -0.160 63.105 63.200 0.107 0.000 0.789 61 S HN 0.512 nan 8.310 nan 0.000 0.513 67 Y N 0.914 121.237 120.300 0.038 0.000 2.497 67 Y HA -0.065 4.488 4.550 0.006 0.000 0.292 67 Y C 2.567 178.377 175.900 -0.151 0.000 1.137 67 Y CA 1.599 59.493 58.100 -0.343 0.000 1.285 67 Y CB 0.088 37.810 38.460 -1.230 0.000 0.991 67 Y HN 0.495 nan 8.280 nan 0.000 0.556 68 T N -0.452 114.289 114.554 0.312 0.000 2.881 68 T HA -0.168 4.186 4.350 0.006 0.000 0.270 68 T C 0.549 175.111 174.700 -0.230 0.000 1.068 68 T CA 1.033 63.197 62.100 0.106 0.000 1.131 68 T CB -0.424 68.509 68.868 0.108 0.000 0.871 68 T HN 0.158 nan 8.240 nan 0.000 0.479 69 F N 1.197 121.159 119.950 0.020 0.000 2.974 69 F HA 0.442 4.973 4.527 0.006 0.000 0.292 69 F C 0.171 175.909 175.800 -0.104 0.000 1.209 69 F CA -0.665 57.303 58.000 -0.053 0.000 1.366 69 F CB -0.470 38.507 39.000 -0.039 0.000 1.033 69 F HN 0.036 nan 8.300 nan 0.000 0.516 70 I N 0.526 121.105 120.570 0.016 0.000 2.378 70 I HA 0.175 4.349 4.170 0.006 0.000 0.291 70 I C 0.125 176.259 176.117 0.029 0.000 0.992 70 I CA -1.016 60.258 61.300 -0.042 0.000 1.154 70 I CB 1.160 39.075 38.000 -0.143 0.000 1.315 70 I HN -0.034 nan 8.210 nan 0.000 0.448 71 N N 5.316 124.006 118.700 -0.017 0.000 2.400 71 N HA -0.011 4.733 4.740 0.006 0.000 0.267 71 N C -0.546 174.953 175.510 -0.019 0.000 1.208 71 N CA 0.104 53.173 53.050 0.031 0.000 0.951 71 N CB -0.027 38.480 38.487 0.034 0.000 1.227 71 N HN 0.374 nan 8.380 nan 0.000 0.488 72 H N 1.298 120.365 119.070 -0.005 0.000 3.067 72 H HA 0.130 4.689 4.556 0.006 0.000 0.265 72 H C 0.605 175.907 175.328 -0.045 0.000 1.234 72 H CA -0.127 55.892 56.048 -0.048 0.000 1.452 72 H CB 0.092 29.807 29.762 -0.078 0.000 1.527 72 H HN 0.506 nan 8.280 nan 0.000 0.486 73 T N 0.836 115.384 114.554 -0.010 0.000 2.788 73 T HA 0.284 4.638 4.350 0.006 0.000 0.280 73 T C 0.372 175.069 174.700 -0.005 0.000 0.984 73 T CA -0.816 61.290 62.100 0.010 0.000 0.972 73 T CB 1.207 70.080 68.868 0.007 0.000 1.039 73 T HN 0.811 nan 8.240 nan 0.000 0.530 74 Q N -0.696 119.129 119.800 0.042 0.000 0.903 74 Q HA -0.214 4.129 4.340 0.006 0.000 0.328 74 Q C 1.565 177.624 176.000 0.099 0.000 1.052 74 Q CA 0.854 56.710 55.803 0.089 0.000 0.518 74 Q CB -1.917 26.915 28.738 0.156 0.000 5.039 74 Q HN 1.052 nan 8.270 nan 0.000 0.421 75 G N 0.328 109.250 108.800 0.204 0.000 2.501 75 G HA2 -0.016 3.948 3.960 0.006 0.000 0.220 75 G HA3 -0.016 3.948 3.960 0.006 0.000 0.220 75 G C 0.578 175.525 174.900 0.078 0.000 1.114 75 G CA 0.805 46.007 45.100 0.170 0.000 0.757 75 G HN 0.352 nan 8.290 nan 0.000 0.559 76 I N 2.476 123.021 120.570 -0.041 0.000 2.769 76 I HA 0.067 4.241 4.170 0.006 0.000 0.285 76 I C -1.921 174.111 176.117 -0.141 0.000 1.173 76 I CA -1.467 59.711 61.300 -0.202 0.000 1.389 76 I CB 0.540 38.220 38.000 -0.534 0.000 1.404 76 I HN -0.067 nan 8.210 nan 0.000 0.544 77 P HA -0.043 nan 4.420 nan 0.000 0.263 77 P C -0.534 176.645 177.300 -0.201 0.000 1.195 77 P CA 0.034 63.074 63.100 -0.100 0.000 0.762 77 P CB 0.405 32.079 31.700 -0.043 0.000 0.799 78 D N 3.128 123.388 120.400 -0.234 0.000 2.485 78 D HA 0.062 4.706 4.640 0.006 0.000 0.221 78 D C 0.756 176.889 176.300 -0.279 0.000 1.112 78 D CA -0.582 53.156 54.000 -0.437 0.000 0.911 78 D CB -0.160 40.397 40.800 -0.405 0.000 1.019 78 D HN 0.169 nan 8.370 nan 0.000 0.516 79 F N 3.196 122.849 119.950 -0.495 0.000 2.154 79 F HA -0.239 4.291 4.527 0.006 0.000 0.301 79 F C 1.027 176.397 175.800 -0.717 0.000 1.087 79 F CA 1.699 59.318 58.000 -0.636 0.000 1.274 79 F CB -0.070 38.386 39.000 -0.907 0.000 1.009 79 F HN 0.310 nan 8.300 nan 0.000 0.485 80 F N 0.097 119.858 119.950 -0.316 0.000 2.147 80 F HA 0.007 4.537 4.527 0.006 0.000 0.291 80 F C 2.330 178.025 175.800 -0.174 0.000 1.093 80 F CA 1.057 58.738 58.000 -0.531 0.000 1.263 80 F CB -0.928 37.742 39.000 -0.550 0.000 1.036 80 F HN -0.321 nan 8.300 nan 0.000 0.481 81 K N 0.425 120.903 120.400 0.130 0.000 2.057 81 K HA -0.210 4.114 4.320 0.006 0.000 0.207 81 K C 1.971 178.660 176.600 0.149 0.000 1.049 81 K CA 1.596 58.019 56.287 0.227 0.000 0.931 81 K CB -0.454 32.081 32.500 0.059 0.000 0.714 81 K HN 0.384 nan 8.250 nan 0.000 0.440 82 Q N 0.350 120.121 119.800 -0.047 0.000 2.234 82 Q HA -0.125 4.219 4.340 0.006 0.000 0.206 82 Q C 2.039 177.949 176.000 -0.151 0.000 0.980 82 Q CA 1.228 56.977 55.803 -0.090 0.000 0.869 82 Q CB -0.056 28.584 28.738 -0.165 0.000 0.912 82 Q HN 0.178 nan 8.270 nan 0.000 0.436 83 S N 0.069 115.585 115.700 -0.306 0.000 2.442 83 S HA -0.050 4.424 4.470 0.006 0.000 0.236 83 S C 0.235 174.593 174.600 -0.402 0.000 1.007 83 S CA 0.503 58.446 58.200 -0.430 0.000 0.965 83 S CB -0.083 62.813 63.200 -0.506 0.000 0.773 83 S HN 0.188 nan 8.310 nan 0.000 0.504 84 F N 1.805 121.781 119.950 0.043 0.000 2.418 84 F HA 0.245 4.776 4.527 0.006 0.000 0.341 84 F C -1.093 174.716 175.800 0.015 0.000 1.120 84 F CA -2.256 55.771 58.000 0.046 0.000 1.232 84 F CB 0.141 39.178 39.000 0.063 0.000 1.175 84 F HN -0.061 nan 8.300 nan 0.000 0.569 85 P HA -0.085 nan 4.420 nan 0.000 0.225 85 P C 0.746 178.142 177.300 0.161 0.000 1.156 85 P CA 1.112 64.344 63.100 0.220 0.000 0.787 85 P CB 0.221 31.994 31.700 0.121 0.000 0.802 86 E N 0.061 120.275 120.200 0.024 0.000 2.106 86 E HA 0.138 4.491 4.350 0.006 0.000 0.192 86 E C 1.391 177.947 176.600 -0.075 0.000 0.984 86 E CA 1.202 57.587 56.400 -0.025 0.000 0.806 86 E CB -0.776 28.888 29.700 -0.060 0.000 0.750 86 E HN 0.298 nan 8.360 nan 0.000 0.458 87 G N -0.486 108.152 108.800 -0.270 0.000 2.660 87 G HA2 -0.057 3.906 3.960 0.006 0.000 0.215 87 G HA3 -0.057 3.906 3.960 0.006 0.000 0.215 87 G C -0.434 174.340 174.900 -0.211 0.000 1.345 87 G CA -0.431 44.416 45.100 -0.422 0.000 0.877 87 G HN 0.378 nan 8.290 nan 0.000 0.549 88 F N -2.529 117.328 119.950 -0.154 0.000 2.745 88 F HA 0.899 5.430 4.527 0.006 0.000 0.316 88 F C -0.019 175.822 175.800 0.068 0.000 1.155 88 F CA -0.324 57.645 58.000 -0.052 0.000 0.937 88 F CB 1.444 40.425 39.000 -0.031 0.000 1.361 88 F HN 1.319 nan 8.300 nan 0.000 0.472 89 T N -1.031 113.737 114.554 0.357 0.000 2.906 89 T HA 0.692 5.046 4.350 0.006 0.000 0.295 89 T C -1.521 173.433 174.700 0.423 0.000 1.061 89 T CA -0.603 61.607 62.100 0.183 0.000 1.000 89 T CB 2.133 71.020 68.868 0.032 0.000 1.103 89 T HN 1.246 nan 8.240 nan 0.000 0.486 90 W N 1.617 123.044 121.300 0.212 0.000 2.950 90 W HA 0.770 5.434 4.660 0.006 0.000 0.340 90 W C -1.187 175.315 176.519 -0.030 0.000 1.139 90 W CA -1.042 56.361 57.345 0.097 0.000 1.188 90 W CB 1.248 30.819 29.460 0.185 0.000 1.426 90 W HN 1.017 nan 8.180 nan 0.000 0.531 91 E N 2.222 122.558 120.200 0.226 0.000 2.356 91 E HA 0.741 5.095 4.350 0.006 0.000 0.275 91 E C -1.671 175.036 176.600 0.178 0.000 0.904 91 E CA -1.197 55.278 56.400 0.124 0.000 0.757 91 E CB 3.477 33.164 29.700 -0.021 0.000 1.232 91 E HN 0.568 nan 8.360 nan 0.000 0.442 92 R N 1.263 121.886 120.500 0.205 0.000 2.604 92 R HA 0.480 4.824 4.340 0.006 0.000 0.270 92 R C -2.133 174.223 176.300 0.093 0.000 1.052 92 R CA -0.797 55.383 56.100 0.133 0.000 0.902 92 R CB 2.601 33.016 30.300 0.193 0.000 1.233 92 R HN 0.441 nan 8.270 nan 0.000 0.455 93 V N 3.204 123.140 119.914 0.037 0.000 2.448 93 V HA 0.558 4.682 4.120 0.006 0.000 0.295 93 V C -1.080 175.026 176.094 0.019 0.000 1.025 93 V CA -0.074 62.249 62.300 0.040 0.000 0.859 93 V CB 1.992 33.827 31.823 0.020 0.000 0.988 93 V HN 0.861 nan 8.190 nan 0.000 0.431 94 T N 5.243 119.827 114.554 0.050 0.000 2.758 94 T HA 0.491 4.845 4.350 0.006 0.000 0.285 94 T C -0.263 174.445 174.700 0.013 0.000 0.981 94 T CA -0.173 61.926 62.100 -0.000 0.000 0.965 94 T CB 1.079 69.976 68.868 0.048 0.000 0.927 94 T HN 0.800 nan 8.240 nan 0.000 0.448 95 T N 3.864 118.368 114.554 -0.083 0.000 2.791 95 T HA 0.427 4.781 4.350 0.006 0.000 0.288 95 T C -0.763 173.869 174.700 -0.113 0.000 0.999 95 T CA -0.503 61.575 62.100 -0.036 0.000 0.952 95 T CB 0.310 69.160 68.868 -0.030 0.000 0.938 95 T HN 0.374 nan 8.240 nan 0.000 0.444 96 Y N 1.481 121.772 120.300 -0.015 0.000 2.301 96 Y HA 0.211 4.766 4.550 0.008 0.000 0.325 96 Y C 1.815 177.714 175.900 -0.002 0.000 1.203 96 Y CA -0.610 57.508 58.100 0.030 0.000 1.255 96 Y CB 0.798 39.279 38.460 0.035 0.000 1.232 96 Y HN 0.698 nan 8.280 nan 0.000 0.501 97 E N 0.629 120.916 120.200 0.146 0.000 2.338 97 E HA -0.162 4.192 4.350 0.006 0.000 0.197 97 E C 0.541 177.189 176.600 0.080 0.000 1.007 97 E CA 1.119 57.570 56.400 0.085 0.000 0.849 97 E CB 0.084 29.827 29.700 0.071 0.000 0.774 97 E HN 0.692 nan 8.360 nan 0.000 0.506 98 D N -1.190 119.275 120.400 0.110 0.000 2.328 98 D HA 0.052 4.696 4.640 0.006 0.000 0.221 98 D C 1.230 177.535 176.300 0.009 0.000 1.072 98 D CA 0.652 54.688 54.000 0.060 0.000 0.850 98 D CB 0.657 41.498 40.800 0.069 0.000 0.922 98 D HN 0.190 nan 8.370 nan 0.000 0.516 99 G N -0.695 108.096 108.800 -0.015 0.000 2.428 99 G HA2 -0.125 3.839 3.960 0.006 0.000 0.199 99 G HA3 -0.125 3.839 3.960 0.006 0.000 0.199 99 G C 0.719 175.473 174.900 -0.243 0.000 1.005 99 G CA -0.183 44.863 45.100 -0.090 0.000 0.671 99 G HN 0.698 nan 8.290 nan 0.000 0.485 100 G N 0.040 108.548 108.800 -0.488 0.000 2.432 100 G HA2 0.538 4.502 3.960 0.006 0.000 0.239 100 G HA3 0.538 4.502 3.960 0.006 0.000 0.239 100 G C -0.264 174.250 174.900 -0.643 0.000 1.291 100 G CA 0.723 45.035 45.100 -1.313 0.000 0.863 100 G HN 1.101 nan 8.290 nan 0.000 0.560 101 V N 3.010 122.615 119.914 -0.514 0.000 2.588 101 V HA 0.537 4.661 4.120 0.006 0.000 0.304 101 V C -0.360 175.815 176.094 0.134 0.000 1.042 101 V CA -0.710 61.550 62.300 -0.066 0.000 0.877 101 V CB 1.643 33.442 31.823 -0.039 0.000 0.996 101 V HN 0.731 nan 8.190 nan 0.000 0.425 102 L N 5.174 126.553 121.223 0.260 0.000 2.404 102 L HA 0.790 5.133 4.340 0.006 0.000 0.272 102 L C 0.093 177.076 176.870 0.188 0.000 0.980 102 L CA 0.151 55.167 54.840 0.294 0.000 0.836 102 L CB 2.195 44.522 42.059 0.447 0.000 1.238 102 L HN 0.844 nan 8.230 nan 0.000 0.408 103 T N 2.311 116.947 114.554 0.136 0.000 2.867 103 T HA 0.925 5.279 4.350 0.006 0.000 0.282 103 T C -0.276 174.482 174.700 0.096 0.000 1.000 103 T CA -0.193 61.967 62.100 0.100 0.000 1.042 103 T CB 1.736 70.638 68.868 0.057 0.000 0.973 103 T HN 0.921 nan 8.240 nan 0.000 0.465 104 A N 2.585 125.472 122.820 0.112 0.000 2.449 104 A HA 0.854 5.177 4.320 0.006 0.000 0.302 104 A C 0.005 177.540 177.584 -0.083 0.000 1.048 104 A CA -0.938 51.142 52.037 0.072 0.000 0.708 104 A CB 1.613 20.782 19.000 0.282 0.000 1.274 104 A HN 1.334 nan 8.150 nan 0.000 0.410 105 T N -0.325 114.068 114.554 -0.268 0.000 2.886 105 T HA 0.749 5.102 4.350 0.006 0.000 0.292 105 T C -0.934 173.410 174.700 -0.592 0.000 1.012 105 T CA -0.680 61.189 62.100 -0.385 0.000 0.982 105 T CB 1.878 70.623 68.868 -0.205 0.000 1.018 105 T HN 0.739 nan 8.240 nan 0.000 0.451 106 Q N 1.631 120.938 119.800 -0.821 0.000 2.345 106 Q HA 0.311 4.655 4.340 0.006 0.000 0.275 106 Q C -2.052 173.644 176.000 -0.507 0.000 1.063 106 Q CA -0.451 54.845 55.803 -0.844 0.000 0.819 106 Q CB 2.797 30.498 28.738 -1.728 0.000 1.356 106 Q HN 0.950 nan 8.270 nan 0.000 0.418 107 D N 1.882 122.109 120.400 -0.288 0.000 2.278 107 D HA 0.427 5.071 4.640 0.006 0.000 0.245 107 D C -1.187 175.046 176.300 -0.112 0.000 1.052 107 D CA -0.127 53.767 54.000 -0.177 0.000 0.834 107 D CB 1.610 42.349 40.800 -0.101 0.000 1.194 107 D HN 0.383 nan 8.370 nan 0.000 0.481 108 T N 2.135 116.561 114.554 -0.214 0.000 2.786 108 T HA 0.437 4.791 4.350 0.006 0.000 0.283 108 T C -0.148 174.510 174.700 -0.071 0.000 0.992 108 T CA -0.579 61.430 62.100 -0.151 0.000 0.954 108 T CB 1.200 69.621 68.868 -0.745 0.000 0.934 108 T HN 0.438 nan 8.240 nan 0.000 0.440 109 S N 2.816 118.599 115.700 0.138 0.000 2.704 109 S HA 0.862 5.336 4.470 0.006 0.000 0.296 109 S C -1.322 173.428 174.600 0.250 0.000 1.138 109 S CA -1.027 57.280 58.200 0.179 0.000 0.875 109 S CB 1.610 64.867 63.200 0.096 0.000 1.151 109 S HN 0.494 nan 8.310 nan 0.000 0.500 110 L N 0.846 122.207 121.223 0.231 0.000 2.376 110 L HA 0.581 4.924 4.340 0.006 0.000 0.275 110 L C -1.339 175.582 176.870 0.084 0.000 0.987 110 L CA -0.094 54.818 54.840 0.119 0.000 0.828 110 L CB 1.525 43.631 42.059 0.079 0.000 1.249 110 L HN 0.868 nan 8.230 nan 0.000 0.409 111 Q N 4.515 124.347 119.800 0.052 0.000 2.303 111 Q HA 0.403 4.747 4.340 0.006 0.000 0.267 111 Q C -1.142 174.878 176.000 0.032 0.000 1.011 111 Q CA -0.673 55.157 55.803 0.045 0.000 0.740 111 Q CB 1.701 30.468 28.738 0.048 0.000 1.250 111 Q HN 0.673 nan 8.270 nan 0.000 0.458 112 D N 1.726 122.143 120.400 0.028 0.000 2.800 112 D HA -0.187 4.457 4.640 0.006 0.000 0.232 112 D C 0.818 177.131 176.300 0.022 0.000 1.137 112 D CA 1.687 55.701 54.000 0.024 0.000 0.718 112 D CB -1.138 39.675 40.800 0.022 0.000 1.084 112 D HN 1.127 nan 8.370 nan 0.000 0.432 113 G N -0.992 107.817 108.800 0.015 0.000 2.184 113 G HA2 -0.367 3.596 3.960 0.006 0.000 0.264 113 G HA3 -0.367 3.596 3.960 0.006 0.000 0.264 113 G C 0.555 175.463 174.900 0.013 0.000 0.975 113 G CA 0.572 45.677 45.100 0.009 0.000 0.642 113 G HN 0.846 nan 8.290 nan 0.000 0.536 114 C N 1.101 120.411 119.300 0.017 0.000 2.355 114 C HA 0.760 5.224 4.460 0.006 0.000 0.332 114 C C 0.917 175.903 174.990 -0.007 0.000 1.255 114 C CA -1.244 57.790 59.018 0.026 0.000 1.792 114 C CB 0.137 27.898 27.740 0.035 0.000 2.300 114 C HN 0.415 nan 8.230 nan 0.000 0.515 115 L N 6.685 127.890 121.223 -0.030 0.000 2.367 115 L HA 0.448 4.792 4.340 0.006 0.000 0.275 115 L C -0.087 176.692 176.870 -0.151 0.000 1.129 115 L CA 0.032 54.837 54.840 -0.060 0.000 0.839 115 L CB 0.484 42.528 42.059 -0.025 0.000 1.133 115 L HN 0.491 nan 8.230 nan 0.000 0.453 116 I N 3.744 124.302 120.570 -0.020 0.000 2.418 116 I HA 0.304 4.478 4.170 0.006 0.000 0.287 116 I C -0.704 175.544 176.117 0.217 0.000 1.008 116 I CA -0.576 60.752 61.300 0.047 0.000 1.104 116 I CB 1.339 39.423 38.000 0.141 0.000 1.264 116 I HN 0.321 nan 8.210 nan 0.000 0.438 117 Y N 4.229 124.637 120.300 0.179 0.000 2.352 117 Y HA 0.428 4.981 4.550 0.005 0.000 0.339 117 Y C 0.519 176.523 175.900 0.174 0.000 0.992 117 Y CA -1.385 56.802 58.100 0.144 0.000 1.100 117 Y CB 1.230 39.794 38.460 0.173 0.000 1.192 117 Y HN 0.448 nan 8.280 nan 0.000 0.458 118 N N 2.447 121.286 118.700 0.232 0.000 2.399 118 N HA 0.564 5.308 4.740 0.006 0.000 0.280 118 N C -1.758 173.745 175.510 -0.012 0.000 1.008 118 N CA -0.214 52.918 53.050 0.137 0.000 0.894 118 N CB 2.063 40.584 38.487 0.057 0.000 1.273 118 N HN 0.357 nan 8.380 nan 0.000 0.486 119 V N 2.293 122.198 119.914 -0.015 0.000 2.656 119 V HA 0.502 4.626 4.120 0.006 0.000 0.307 119 V C -0.406 175.615 176.094 -0.120 0.000 1.051 119 V CA -0.823 61.397 62.300 -0.134 0.000 0.893 119 V CB 2.038 33.792 31.823 -0.116 0.000 0.999 119 V HN 0.464 nan 8.190 nan 0.000 0.426 120 K N 3.599 123.905 120.400 -0.158 0.000 2.316 120 K HA 0.777 5.101 4.320 0.006 0.000 0.251 120 K C -1.190 175.345 176.600 -0.109 0.000 0.934 120 K CA -0.343 55.864 56.287 -0.133 0.000 0.802 120 K CB 2.247 34.678 32.500 -0.115 0.000 1.171 120 K HN 0.587 nan 8.250 nan 0.000 0.426 121 I N 1.896 122.404 120.570 -0.103 0.000 2.582 121 I HA 0.450 4.624 4.170 0.006 0.000 0.292 121 I C -0.891 175.219 176.117 -0.012 0.000 1.066 121 I CA -0.853 60.435 61.300 -0.021 0.000 1.053 121 I CB 2.251 40.294 38.000 0.071 0.000 1.241 121 I HN 0.427 nan 8.210 nan 0.000 0.421 122 R N 3.571 124.094 120.500 0.037 0.000 2.539 122 R HA 0.557 4.901 4.340 0.006 0.000 0.295 122 R C -0.770 175.590 176.300 0.099 0.000 1.138 122 R CA -0.340 55.789 56.100 0.049 0.000 0.936 122 R CB 1.799 32.115 30.300 0.026 0.000 1.182 122 R HN 0.839 nan 8.270 nan 0.000 0.459 123 G N 2.372 111.244 108.800 0.120 0.000 2.415 123 G HA2 0.581 4.545 3.960 0.006 0.000 0.327 123 G HA3 0.581 4.545 3.960 0.006 0.000 0.327 123 G C -0.899 174.148 174.900 0.246 0.000 1.182 123 G CA -0.440 44.810 45.100 0.249 0.000 0.924 123 G HN 0.466 nan 8.290 nan 0.000 0.470 124 V N -0.157 119.911 119.914 0.257 0.000 3.114 124 V HA 0.773 4.897 4.120 0.006 0.000 0.308 124 V C 0.249 176.351 176.094 0.013 0.000 1.168 124 V CA -0.994 61.392 62.300 0.143 0.000 1.015 124 V CB 1.573 33.430 31.823 0.057 0.000 1.050 124 V HN 1.017 nan 8.190 nan 0.000 0.433 125 N N -0.149 118.567 118.700 0.026 0.000 2.776 125 N HA -0.188 4.555 4.740 0.006 0.000 0.249 125 N C -1.027 174.397 175.510 -0.144 0.000 1.111 125 N CA 0.874 53.888 53.050 -0.059 0.000 0.711 125 N CB -1.506 36.920 38.487 -0.102 0.000 1.065 125 N HN 0.753 nan 8.380 nan 0.000 0.556 126 F N 0.815 120.747 119.950 -0.029 0.000 2.420 126 F HA 0.242 4.771 4.527 0.004 0.000 0.352 126 F C 1.294 177.084 175.800 -0.017 0.000 1.108 126 F CA -0.059 57.910 58.000 -0.051 0.000 1.162 126 F CB 0.818 39.755 39.000 -0.105 0.000 1.118 126 F HN 0.045 nan 8.300 nan 0.000 0.510 127 T N -0.698 113.924 114.554 0.115 0.000 2.867 127 T HA 0.057 4.411 4.350 0.006 0.000 0.297 127 T C 1.224 175.981 174.700 0.095 0.000 0.989 127 T CA -0.222 61.927 62.100 0.081 0.000 1.159 127 T CB 0.962 69.860 68.868 0.050 0.000 0.928 127 T HN 0.704 nan 8.240 nan 0.000 0.538 128 S N 2.955 118.705 115.700 0.083 0.000 2.419 128 S HA -0.161 4.312 4.470 0.006 0.000 0.233 128 S C 1.105 175.743 174.600 0.063 0.000 1.016 128 S CA 0.977 59.228 58.200 0.084 0.000 0.974 128 S CB -0.632 62.615 63.200 0.078 0.000 0.786 128 S HN 0.871 nan 8.310 nan 0.000 0.492 129 N N 1.381 120.111 118.700 0.051 0.000 2.214 129 N HA 0.360 5.104 4.740 0.006 0.000 0.214 129 N C 0.593 176.124 175.510 0.035 0.000 1.132 129 N CA 0.121 53.193 53.050 0.037 0.000 0.856 129 N CB 0.616 39.121 38.487 0.029 0.000 1.020 129 N HN 0.462 nan 8.380 nan 0.000 0.509 130 G N 1.284 110.113 108.800 0.047 0.000 2.580 130 G HA2 0.153 4.116 3.960 0.006 0.000 0.278 130 G HA3 0.153 4.116 3.960 0.006 0.000 0.278 130 G C -1.309 173.612 174.900 0.035 0.000 1.212 130 G CA -0.999 44.129 45.100 0.046 0.000 0.939 130 G HN -0.086 nan 8.290 nan 0.000 0.513 131 P HA -0.069 nan 4.420 nan 0.000 0.221 131 P C 1.875 179.172 177.300 -0.006 0.000 1.150 131 P CA 0.496 63.598 63.100 0.004 0.000 0.800 131 P CB 0.165 31.864 31.700 -0.002 0.000 0.787 132 V N -0.010 119.905 119.914 0.003 0.000 2.323 132 V HA -0.182 3.941 4.120 0.006 0.000 0.244 132 V C 2.625 178.713 176.094 -0.010 0.000 1.041 132 V CA 1.686 63.963 62.300 -0.038 0.000 1.025 132 V CB -1.041 30.713 31.823 -0.115 0.000 0.656 132 V HN 0.020 nan 8.190 nan 0.000 0.451 133 M N -0.631 118.983 119.600 0.023 0.000 2.319 133 M HA -0.029 4.454 4.480 0.006 0.000 0.265 133 M C 1.938 178.249 176.300 0.018 0.000 1.068 133 M CA 1.221 56.545 55.300 0.041 0.000 1.118 133 M CB -1.001 31.644 32.600 0.075 0.000 1.395 133 M HN 0.325 nan 8.290 nan 0.000 0.435 134 Q N 0.818 120.624 119.800 0.010 0.000 2.403 134 Q HA 0.075 4.419 4.340 0.006 0.000 0.203 134 Q C -0.071 175.917 176.000 -0.021 0.000 0.932 134 Q CA 0.082 55.882 55.803 -0.005 0.000 0.945 134 Q CB -0.006 28.732 28.738 0.000 0.000 1.045 134 Q HN 0.481 nan 8.270 nan 0.000 0.511 135 K N 1.117 121.502 120.400 -0.025 0.000 3.419 135 K HA -0.150 4.174 4.320 0.006 0.000 0.272 135 K C -0.216 176.360 176.600 -0.040 0.000 0.973 135 K CA 0.340 56.603 56.287 -0.038 0.000 0.749 135 K CB -0.726 31.741 32.500 -0.055 0.000 1.403 135 K HN 0.012 nan 8.250 nan 0.000 0.456 136 K N 1.021 121.398 120.400 -0.038 0.000 2.965 136 K HA 0.064 4.387 4.320 0.006 0.000 0.216 136 K C 0.461 177.024 176.600 -0.061 0.000 1.164 136 K CA 0.168 56.429 56.287 -0.043 0.000 1.153 136 K CB 0.819 33.300 32.500 -0.032 0.000 1.045 136 K HN 0.530 nan 8.250 nan 0.000 0.460 137 T N -2.723 111.787 114.554 -0.074 0.000 2.932 137 T HA 0.646 5.000 4.350 0.006 0.000 0.289 137 T C 0.323 174.957 174.700 -0.110 0.000 1.039 137 T CA -0.793 61.240 62.100 -0.113 0.000 1.024 137 T CB 1.468 70.245 68.868 -0.152 0.000 1.090 137 T HN 0.104 nan 8.240 nan 0.000 0.496 138 L N 1.497 122.637 121.223 -0.138 0.000 3.186 138 L HA 0.576 4.920 4.340 0.006 0.000 0.317 138 L C 0.927 177.732 176.870 -0.108 0.000 1.296 138 L CA -0.411 54.367 54.840 -0.103 0.000 0.870 138 L CB 0.033 42.041 42.059 -0.085 0.000 1.302 138 L HN 1.342 nan 8.230 nan 0.000 0.590 139 G N -0.681 108.015 108.800 -0.174 0.000 2.756 139 G HA2 -0.219 3.744 3.960 0.006 0.000 0.678 139 G HA3 -0.219 3.744 3.960 0.006 0.000 0.678 139 G C -1.208 173.548 174.900 -0.241 0.000 1.349 139 G CA -0.850 44.161 45.100 -0.148 0.000 0.847 139 G HN 0.147 nan 8.290 nan 0.000 0.548 140 W N 0.722 122.086 121.300 0.107 0.000 2.438 140 W HA 0.604 5.266 4.660 0.005 0.000 0.324 140 W C 0.810 177.386 176.519 0.095 0.000 1.119 140 W CA -0.681 56.729 57.345 0.109 0.000 1.221 140 W CB 0.967 30.483 29.460 0.093 0.000 1.253 140 W HN 0.535 nan 8.180 nan 0.000 0.555 141 E N 1.233 121.650 120.200 0.363 0.000 2.409 141 E HA 0.244 4.598 4.350 0.006 0.000 0.257 141 E C 0.239 176.958 176.600 0.199 0.000 1.150 141 E CA -0.054 56.484 56.400 0.230 0.000 0.942 141 E CB 0.396 30.182 29.700 0.144 0.000 0.979 141 E HN 0.499 nan 8.360 nan 0.000 0.447 142 A N 0.665 123.556 122.820 0.119 0.000 2.466 142 A HA 0.481 4.805 4.320 0.006 0.000 0.238 142 A C 0.525 178.137 177.584 0.046 0.000 1.074 142 A CA 0.652 52.732 52.037 0.073 0.000 0.774 142 A CB 0.264 19.293 19.000 0.048 0.000 1.015 142 A HN 0.494 nan 8.150 nan 0.000 0.498 143 G N -0.550 108.257 108.800 0.010 0.000 2.660 143 G HA2 0.578 4.542 3.960 0.006 0.000 0.294 143 G HA3 0.578 4.542 3.960 0.006 0.000 0.294 143 G C -0.957 173.928 174.900 -0.024 0.000 1.369 143 G CA -0.341 44.752 45.100 -0.012 0.000 0.912 143 G HN 0.738 nan 8.290 nan 0.000 0.479 144 T N 0.656 115.202 114.554 -0.014 0.000 2.807 144 T HA 0.496 4.850 4.350 0.006 0.000 0.279 144 T C -0.550 174.159 174.700 0.014 0.000 0.993 144 T CA -0.379 61.724 62.100 0.005 0.000 0.970 144 T CB 1.769 70.649 68.868 0.020 0.000 0.950 144 T HN 0.573 nan 8.240 nan 0.000 0.441 145 E N 3.430 123.636 120.200 0.009 0.000 2.191 145 E HA 0.503 4.857 4.350 0.006 0.000 0.274 145 E C -0.906 175.698 176.600 0.006 0.000 0.948 145 E CA -0.780 55.619 56.400 -0.002 0.000 0.802 145 E CB 1.144 30.823 29.700 -0.035 0.000 1.137 145 E HN 0.436 nan 8.360 nan 0.000 0.397 146 M N 5.439 125.040 119.600 0.001 0.000 2.227 146 M HA 0.331 4.815 4.480 0.006 0.000 0.335 146 M C -1.968 174.245 176.300 -0.145 0.000 1.053 146 M CA -0.779 54.452 55.300 -0.114 0.000 0.973 146 M CB 0.780 33.389 32.600 0.016 0.000 1.623 146 M HN 0.528 nan 8.290 nan 0.000 0.434 147 L N 6.469 127.462 121.223 -0.382 0.000 2.342 147 L HA 0.667 5.011 4.340 0.006 0.000 0.271 147 L C -1.127 175.636 176.870 -0.180 0.000 1.008 147 L CA -0.500 54.135 54.840 -0.342 0.000 0.818 147 L CB 1.877 43.541 42.059 -0.660 0.000 1.296 147 L HN 0.653 nan 8.230 nan 0.000 0.427 148 Y N 0.394 120.574 120.300 -0.200 0.000 2.552 148 Y HA 0.743 5.296 4.550 0.006 0.000 0.337 148 Y C -3.062 172.773 175.900 -0.108 0.000 1.094 148 Y CA -3.253 54.771 58.100 -0.127 0.000 1.028 148 Y CB 0.873 39.270 38.460 -0.106 0.000 1.321 148 Y HN 0.317 nan 8.280 nan 0.000 0.456 149 P HA 0.423 nan 4.420 nan 0.000 0.267 149 P C -0.970 176.298 177.300 -0.054 0.000 1.205 149 P CA 0.472 63.526 63.100 -0.076 0.000 0.765 149 P CB 0.822 32.527 31.700 0.008 0.000 0.828 150 A N 2.760 125.496 122.820 -0.140 0.000 2.491 150 A HA 0.454 4.778 4.320 0.006 0.000 0.293 150 A C -0.504 177.035 177.584 -0.074 0.000 1.047 150 A CA -0.500 51.492 52.037 -0.074 0.000 0.735 150 A CB 0.744 19.684 19.000 -0.100 0.000 1.281 150 A HN 0.615 nan 8.150 nan 0.000 0.398 151 D N 1.730 122.112 120.400 -0.029 0.000 2.746 151 D HA -0.207 4.437 4.640 0.006 0.000 0.236 151 D C 1.137 177.433 176.300 -0.007 0.000 1.129 151 D CA 2.208 56.198 54.000 -0.017 0.000 0.691 151 D CB -1.276 39.510 40.800 -0.023 0.000 1.077 151 D HN 2.225 nan 8.370 nan 0.000 0.432 152 G N -1.117 107.683 108.800 -0.001 0.000 2.196 152 G HA2 -0.269 3.695 3.960 0.006 0.000 0.268 152 G HA3 -0.269 3.695 3.960 0.006 0.000 0.268 152 G C 0.718 175.657 174.900 0.065 0.000 0.975 152 G CA 1.136 46.253 45.100 0.029 0.000 0.648 152 G HN 0.916 nan 8.290 nan 0.000 0.538 153 G N -1.338 107.451 108.800 -0.019 0.000 3.211 153 G HA2 0.772 4.736 3.960 0.006 0.000 0.167 153 G HA3 0.772 4.736 3.960 0.006 0.000 0.167 153 G C -0.489 174.134 174.900 -0.462 0.000 1.212 153 G CA -0.708 44.309 45.100 -0.138 0.000 0.928 153 G HN 0.641 nan 8.290 nan 0.000 0.607 154 L N -0.419 120.441 121.223 -0.606 0.000 2.333 154 L HA 0.616 4.960 4.340 0.006 0.000 0.263 154 L C -0.594 176.061 176.870 -0.358 0.000 1.014 154 L CA -0.712 53.822 54.840 -0.511 0.000 0.820 154 L CB 2.564 44.270 42.059 -0.589 0.000 1.352 154 L HN 0.483 nan 8.230 nan 0.000 0.421 155 E N -0.421 119.438 120.200 -0.569 0.000 2.336 155 E HA 0.690 5.044 4.350 0.006 0.000 0.267 155 E C -0.861 175.471 176.600 -0.447 0.000 0.906 155 E CA -0.748 55.294 56.400 -0.596 0.000 0.781 155 E CB 2.726 31.969 29.700 -0.762 0.000 1.261 155 E HN 0.722 nan 8.360 nan 0.000 0.436 156 G N 1.045 109.743 108.800 -0.169 0.000 2.612 156 G HA2 0.637 4.601 3.960 0.006 0.000 0.298 156 G HA3 0.637 4.601 3.960 0.006 0.000 0.298 156 G C -1.095 173.826 174.900 0.034 0.000 1.336 156 G CA -0.546 44.574 45.100 0.033 0.000 0.953 156 G HN 0.147 nan 8.290 nan 0.000 0.482 157 R N -0.104 120.437 120.500 0.067 0.000 2.604 157 R HA 0.761 5.105 4.340 0.006 0.000 0.281 157 R C -0.827 175.483 176.300 0.018 0.000 1.020 157 R CA -0.704 55.423 56.100 0.046 0.000 0.899 157 R CB 1.738 32.087 30.300 0.080 0.000 1.205 157 R HN 1.002 nan 8.270 nan 0.000 0.450 158 S N 0.407 116.098 115.700 -0.014 0.000 2.565 158 S HA 0.506 4.980 4.470 0.006 0.000 0.269 158 S C -1.462 173.112 174.600 -0.044 0.000 1.153 158 S CA -0.988 57.196 58.200 -0.026 0.000 0.835 158 S CB 2.639 65.811 63.200 -0.045 0.000 1.122 158 S HN 0.386 nan 8.310 nan 0.000 0.462 159 D N 1.319 121.699 120.400 -0.034 0.000 2.308 159 D HA 0.449 5.093 4.640 0.006 0.000 0.242 159 D C -0.778 175.509 176.300 -0.022 0.000 1.059 159 D CA -0.327 53.654 54.000 -0.032 0.000 0.830 159 D CB 1.636 42.426 40.800 -0.015 0.000 1.161 159 D HN 0.508 nan 8.370 nan 0.000 0.494 160 E N 0.449 120.644 120.200 -0.009 0.000 2.256 160 E HA 0.636 4.990 4.350 0.006 0.000 0.267 160 E C -0.961 175.804 176.600 0.276 0.000 0.892 160 E CA -1.076 55.363 56.400 0.066 0.000 0.775 160 E CB 2.610 32.223 29.700 -0.146 0.000 1.207 160 E HN 0.395 nan 8.360 nan 0.000 0.420 161 A N 2.484 125.530 122.820 0.378 0.000 2.311 161 A HA 0.449 4.773 4.320 0.006 0.000 0.306 161 A C -1.097 176.719 177.584 0.387 0.000 1.189 161 A CA -0.657 51.559 52.037 0.300 0.000 0.791 161 A CB 0.481 19.483 19.000 0.004 0.000 1.172 161 A HN 0.351 nan 8.150 nan 0.000 0.481 162 L N 2.648 123.983 121.223 0.187 0.000 2.257 162 L HA 0.449 4.793 4.340 0.006 0.000 0.290 162 L C 0.085 176.926 176.870 -0.050 0.000 1.044 162 L CA -0.188 54.473 54.840 -0.299 0.000 0.810 162 L CB 0.539 42.299 42.059 -0.499 0.000 1.193 162 L HN 0.654 nan 8.230 nan 0.000 0.425 163 K N 5.274 125.621 120.400 -0.088 0.000 2.355 163 K HA 0.441 4.764 4.320 0.006 0.000 0.270 163 K C -0.860 175.619 176.600 -0.202 0.000 1.003 163 K CA 0.033 56.205 56.287 -0.191 0.000 0.957 163 K CB 0.603 33.017 32.500 -0.143 0.000 0.939 163 K HN 0.556 nan 8.250 nan 0.000 0.482 164 L N 1.821 122.910 121.223 -0.223 0.000 2.333 164 L HA 0.373 4.717 4.340 0.006 0.000 0.269 164 L C -0.355 176.443 176.870 -0.120 0.000 1.010 164 L CA -1.512 53.243 54.840 -0.141 0.000 0.818 164 L CB 1.917 43.914 42.059 -0.103 0.000 1.306 164 L HN 0.303 nan 8.230 nan 0.000 0.430 165 V N 1.789 121.652 119.914 -0.085 0.000 2.599 165 V HA 0.193 4.316 4.120 0.006 0.000 0.300 165 V C 1.111 177.169 176.094 -0.060 0.000 1.034 165 V CA 1.591 63.851 62.300 -0.067 0.000 1.115 165 V CB 0.601 32.394 31.823 -0.051 0.000 0.934 165 V HN 1.118 nan 8.190 nan 0.000 0.485 166 G N 3.194 111.960 108.800 -0.057 0.000 2.157 166 G HA2 0.168 4.132 3.960 0.006 0.000 0.239 166 G HA3 0.168 4.132 3.960 0.006 0.000 0.239 166 G C 0.797 175.664 174.900 -0.056 0.000 0.982 166 G CA 0.054 45.126 45.100 -0.046 0.000 0.650 166 G HN 2.369 nan 8.290 nan 0.000 0.527 167 G N -1.540 107.208 108.800 -0.088 0.000 2.756 167 G HA2 0.516 4.480 3.960 0.006 0.000 0.678 167 G HA3 0.516 4.480 3.960 0.006 0.000 0.678 167 G C 1.140 175.951 174.900 -0.147 0.000 1.349 167 G CA 1.012 46.043 45.100 -0.115 0.000 0.847 167 G HN 2.690 nan 8.290 nan 0.000 0.548 168 G N -1.267 107.421 108.800 -0.186 0.000 2.746 168 G HA2 0.440 4.403 3.960 0.006 0.000 0.685 168 G HA3 0.440 4.403 3.960 0.006 0.000 0.685 168 G C -0.623 174.090 174.900 -0.313 0.000 1.350 168 G CA 0.703 45.728 45.100 -0.125 0.000 0.837 168 G HN 2.149 nan 8.290 nan 0.000 0.564 169 H N -1.523 117.557 119.070 0.017 0.000 2.961 169 H HA 0.693 5.253 4.556 0.006 0.000 0.371 169 H C -0.456 174.897 175.328 0.041 0.000 1.190 169 H CA -0.713 55.348 56.048 0.022 0.000 1.138 169 H CB 1.906 31.690 29.762 0.037 0.000 1.816 169 H HN 0.737 nan 8.280 nan 0.000 0.551 170 L N 2.766 124.101 121.223 0.187 0.000 2.313 170 L HA 0.472 4.816 4.340 0.006 0.000 0.283 170 L C -1.378 175.625 176.870 0.221 0.000 1.013 170 L CA -0.557 54.394 54.840 0.184 0.000 0.816 170 L CB 0.686 42.855 42.059 0.182 0.000 1.236 170 L HN 0.478 nan 8.230 nan 0.000 0.419 171 I N 4.255 124.932 120.570 0.178 0.000 2.428 171 I HA 0.446 4.620 4.170 0.006 0.000 0.296 171 I C 0.168 176.330 176.117 0.074 0.000 0.985 171 I CA -0.445 60.937 61.300 0.136 0.000 1.260 171 I CB 1.017 39.062 38.000 0.076 0.000 1.389 171 I HN 0.840 nan 8.210 nan 0.000 0.484 172 C N 3.858 123.149 119.300 -0.015 0.000 2.971 172 C HA 0.652 5.115 4.460 0.006 0.000 0.310 172 C C -0.291 174.604 174.990 -0.158 0.000 1.285 172 C CA -0.920 57.950 59.018 -0.247 0.000 1.593 172 C CB 1.988 29.245 27.740 -0.806 0.000 2.076 172 C HN 0.884 nan 8.230 nan 0.000 0.472 173 N N 0.803 119.406 118.700 -0.162 0.000 2.342 173 N HA 0.650 5.393 4.740 0.006 0.000 0.293 173 N C -1.949 173.493 175.510 -0.113 0.000 1.026 173 N CA -0.269 52.719 53.050 -0.102 0.000 0.857 173 N CB 1.383 39.833 38.487 -0.062 0.000 1.256 173 N HN 0.677 nan 8.380 nan 0.000 0.484 174 L N 2.814 123.979 121.223 -0.097 0.000 2.333 174 L HA 0.474 4.818 4.340 0.006 0.000 0.280 174 L C -0.082 176.752 176.870 -0.061 0.000 1.004 174 L CA -0.332 54.453 54.840 -0.091 0.000 0.820 174 L CB 1.552 43.537 42.059 -0.123 0.000 1.247 174 L HN 0.425 nan 8.230 nan 0.000 0.416 175 K N 2.240 122.607 120.400 -0.055 0.000 2.483 175 K HA 0.665 4.989 4.320 0.006 0.000 0.256 175 K C -0.936 175.606 176.600 -0.097 0.000 0.961 175 K CA -0.355 55.900 56.287 -0.054 0.000 0.873 175 K CB 1.765 34.246 32.500 -0.033 0.000 1.107 175 K HN 0.543 nan 8.250 nan 0.000 0.432 176 S N 0.981 116.576 115.700 -0.174 0.000 2.568 176 S HA 0.537 5.010 4.470 0.006 0.000 0.302 176 S C -0.574 173.703 174.600 -0.539 0.000 1.082 176 S CA -0.711 57.276 58.200 -0.356 0.000 1.009 176 S CB 1.962 64.887 63.200 -0.457 0.000 1.069 176 S HN 0.423 nan 8.310 nan 0.000 0.500 177 T N 2.608 116.802 114.554 -0.599 0.000 2.881 177 T HA 0.529 4.882 4.350 0.006 0.000 0.290 177 T C -1.646 172.716 174.700 -0.564 0.000 1.000 177 T CA -0.371 61.424 62.100 -0.508 0.000 0.978 177 T CB 0.461 69.194 68.868 -0.225 0.000 0.997 177 T HN 0.445 nan 8.240 nan 0.000 0.443 178 Y N 2.114 122.388 120.300 -0.044 0.000 2.341 178 Y HA 0.678 5.232 4.550 0.006 0.000 0.338 178 Y C 0.449 176.425 175.900 0.127 0.000 0.965 178 Y CA -1.262 56.887 58.100 0.082 0.000 1.108 178 Y CB 1.231 39.682 38.460 -0.015 0.000 1.180 178 Y HN 0.194 nan 8.280 nan 0.000 0.458 179 R N 1.418 122.167 120.500 0.415 0.000 2.561 179 R HA 0.418 4.762 4.340 0.006 0.000 0.297 179 R C -0.610 175.871 176.300 0.303 0.000 0.969 179 R CA -0.893 55.411 56.100 0.341 0.000 0.879 179 R CB 2.242 32.639 30.300 0.162 0.000 1.178 179 R HN 0.662 nan 8.270 nan 0.000 0.445 180 S N 1.025 116.811 115.700 0.145 0.000 2.562 180 S HA 0.199 4.673 4.470 0.006 0.000 0.275 180 S C 0.748 175.305 174.600 -0.071 0.000 1.281 180 S CA -0.322 57.766 58.200 -0.186 0.000 1.045 180 S CB 0.806 63.626 63.200 -0.634 0.000 0.962 180 S HN 0.508 nan 8.310 nan 0.000 0.503 181 K N 1.699 122.049 120.400 -0.083 0.000 2.393 181 K HA 0.151 4.474 4.320 0.006 0.000 0.193 181 K C 0.418 176.969 176.600 -0.081 0.000 1.026 181 K CA 0.125 56.376 56.287 -0.061 0.000 1.064 181 K CB 0.190 32.659 32.500 -0.052 0.000 0.833 181 K HN 0.479 nan 8.250 nan 0.000 0.521 182 K N 1.870 122.192 120.400 -0.129 0.000 2.205 182 K HA 0.173 4.497 4.320 0.006 0.000 0.279 182 K C -2.517 174.028 176.600 -0.090 0.000 1.027 182 K CA -2.094 54.124 56.287 -0.114 0.000 0.932 182 K CB 0.750 33.156 32.500 -0.156 0.000 1.032 182 K HN -0.274 nan 8.250 nan 0.000 0.466 183 P HA -0.078 nan 4.420 nan 0.000 0.264 183 P C -0.146 177.129 177.300 -0.043 0.000 1.183 183 P CA 0.146 63.222 63.100 -0.041 0.000 0.763 183 P CB 0.886 32.569 31.700 -0.029 0.000 0.807 184 A N 4.538 127.342 122.820 -0.027 0.000 1.903 184 A HA -0.297 4.027 4.320 0.006 0.000 0.219 184 A C 2.097 179.671 177.584 -0.017 0.000 1.191 184 A CA 2.109 54.136 52.037 -0.016 0.000 0.638 184 A CB -1.165 17.835 19.000 0.001 0.000 0.823 184 A HN 0.604 nan 8.150 nan 0.000 0.451 185 K N -0.560 119.831 120.400 -0.015 0.000 2.144 185 K HA -0.217 4.106 4.320 0.006 0.000 0.209 185 K C 0.737 177.326 176.600 -0.018 0.000 1.047 185 K CA 1.870 58.149 56.287 -0.013 0.000 0.927 185 K CB -0.183 32.310 32.500 -0.011 0.000 0.716 185 K HN 0.572 nan 8.250 nan 0.000 0.454 186 N N 0.134 118.817 118.700 -0.029 0.000 2.235 186 N HA 0.043 4.786 4.740 0.006 0.000 0.209 186 N C -0.650 174.830 175.510 -0.050 0.000 1.122 186 N CA 0.057 53.086 53.050 -0.034 0.000 0.845 186 N CB 0.590 39.056 38.487 -0.035 0.000 1.004 186 N HN 0.098 nan 8.380 nan 0.000 0.499 187 L N 0.451 121.641 121.223 -0.054 0.000 2.362 187 L HA 0.402 4.745 4.340 0.006 0.000 0.275 187 L C -0.628 176.222 176.870 -0.032 0.000 0.998 187 L CA -0.535 54.259 54.840 -0.076 0.000 0.820 187 L CB 1.859 43.840 42.059 -0.130 0.000 1.270 187 L HN -0.324 nan 8.230 nan 0.000 0.415 188 K N 4.423 124.805 120.400 -0.029 0.000 2.281 188 K HA 0.401 4.725 4.320 0.006 0.000 0.272 188 K C -1.421 175.199 176.600 0.033 0.000 1.048 188 K CA -0.463 55.825 56.287 0.001 0.000 0.898 188 K CB 1.255 33.751 32.500 -0.006 0.000 1.128 188 K HN 0.535 nan 8.250 nan 0.000 0.460 189 V N 7.484 127.437 119.914 0.066 0.000 2.432 189 V HA 0.217 4.341 4.120 0.006 0.000 0.275 189 V C -1.593 174.529 176.094 0.047 0.000 1.043 189 V CA -1.491 60.868 62.300 0.098 0.000 0.925 189 V CB 1.047 32.922 31.823 0.087 0.000 0.985 189 V HN 0.708 nan 8.190 nan 0.000 0.466 190 P HA 0.204 nan 4.420 nan 0.000 0.273 190 P C 0.274 177.639 177.300 0.108 0.000 1.250 190 P CA 0.007 63.141 63.100 0.057 0.000 0.793 190 P CB 0.856 32.554 31.700 -0.003 0.000 1.011 191 G N -0.420 108.479 108.800 0.164 0.000 2.494 191 G HA2 0.315 4.279 3.960 0.006 0.000 0.270 191 G HA3 0.315 4.279 3.960 0.006 0.000 0.270 191 G C -0.385 174.663 174.900 0.246 0.000 1.423 191 G CA -0.665 44.537 45.100 0.170 0.000 1.055 191 G HN 0.376 nan 8.290 nan 0.000 0.536 192 V N 0.716 120.741 119.914 0.183 0.000 2.599 192 V HA 0.348 4.471 4.120 0.006 0.000 0.300 192 V C -0.013 176.173 176.094 0.154 0.000 1.034 192 V CA 0.733 63.090 62.300 0.095 0.000 1.115 192 V CB -0.970 30.867 31.823 0.024 0.000 0.934 192 V HN 0.707 nan 8.190 nan 0.000 0.485 193 Y N 3.612 123.733 120.300 -0.297 0.000 2.840 193 Y HA 0.799 5.353 4.550 0.006 0.000 0.324 193 Y C -1.798 173.675 175.900 -0.712 0.000 1.378 193 Y CA -1.844 56.032 58.100 -0.374 0.000 1.077 193 Y CB 1.558 39.904 38.460 -0.190 0.000 1.361 193 Y HN 0.378 nan 8.280 nan 0.000 0.459 194 Y N 0.067 120.391 120.300 0.040 0.000 2.492 194 Y HA 0.670 5.224 4.550 0.006 0.000 0.346 194 Y C -1.087 174.789 175.900 -0.041 0.000 0.997 194 Y CA -1.380 56.682 58.100 -0.064 0.000 1.025 194 Y CB 2.481 40.944 38.460 0.006 0.000 1.263 194 Y HN 0.531 nan 8.280 nan 0.000 0.454 195 V N 3.349 123.276 119.914 0.021 0.000 2.487 195 V HA 0.345 4.469 4.120 0.006 0.000 0.298 195 V C -0.928 175.153 176.094 -0.020 0.000 1.028 195 V CA -0.905 61.378 62.300 -0.029 0.000 0.860 195 V CB 1.591 33.343 31.823 -0.120 0.000 0.991 195 V HN 0.692 nan 8.190 nan 0.000 0.427 196 D N 5.206 125.593 120.400 -0.021 0.000 2.177 196 D HA 0.619 5.262 4.640 0.006 0.000 0.247 196 D C -0.128 176.141 176.300 -0.052 0.000 1.063 196 D CA -0.353 53.633 54.000 -0.024 0.000 0.867 196 D CB 1.942 42.738 40.800 -0.007 0.000 1.168 196 D HN 0.623 nan 8.370 nan 0.000 0.445 197 R N 0.469 120.937 120.500 -0.054 0.000 2.774 197 R HA 0.689 5.033 4.340 0.006 0.000 0.272 197 R C -0.581 175.704 176.300 -0.025 0.000 1.000 197 R CA -1.156 54.906 56.100 -0.064 0.000 0.906 197 R CB 2.367 32.594 30.300 -0.122 0.000 1.227 197 R HN 0.173 nan 8.270 nan 0.000 0.468 198 R N 2.173 122.669 120.500 -0.008 0.000 2.507 198 R HA 0.345 4.689 4.340 0.006 0.000 0.298 198 R C -1.524 174.805 176.300 0.049 0.000 1.087 198 R CA -0.584 55.539 56.100 0.038 0.000 0.917 198 R CB 1.341 31.677 30.300 0.059 0.000 1.173 198 R HN 0.758 nan 8.270 nan 0.000 0.472 199 L N 4.001 125.263 121.223 0.065 0.000 2.282 199 L HA 0.504 4.848 4.340 0.006 0.000 0.288 199 L C -0.963 176.008 176.870 0.167 0.000 1.033 199 L CA -0.233 54.658 54.840 0.084 0.000 0.807 199 L CB 1.223 43.310 42.059 0.046 0.000 1.209 199 L HN 0.678 nan 8.230 nan 0.000 0.423 200 E N 4.564 124.863 120.200 0.165 0.000 2.292 200 E HA 0.308 4.662 4.350 0.006 0.000 0.272 200 E C -1.296 175.387 176.600 0.138 0.000 0.881 200 E CA -0.895 55.599 56.400 0.157 0.000 0.754 200 E CB 2.436 32.213 29.700 0.128 0.000 1.201 200 E HN 0.476 nan 8.360 nan 0.000 0.425 201 R N 3.833 124.402 120.500 0.115 0.000 2.316 201 R HA 0.124 4.468 4.340 0.006 0.000 0.314 201 R C 0.583 176.899 176.300 0.027 0.000 1.069 201 R CA -0.205 55.933 56.100 0.063 0.000 0.959 201 R CB 0.353 30.677 30.300 0.040 0.000 0.987 201 R HN 0.533 nan 8.270 nan 0.000 0.446 202 I N 2.808 123.384 120.570 0.010 0.000 2.339 202 I HA 0.054 4.228 4.170 0.006 0.000 0.245 202 I C 0.545 176.642 176.117 -0.034 0.000 1.096 202 I CA 1.248 62.539 61.300 -0.014 0.000 1.408 202 I CB -0.653 37.336 38.000 -0.019 0.000 1.092 202 I HN 0.616 nan 8.210 nan 0.000 0.423 203 K N 0.429 120.799 120.400 -0.050 0.000 2.556 203 K HA 0.405 4.729 4.320 0.006 0.000 0.274 203 K C -1.078 175.467 176.600 -0.092 0.000 0.966 203 K CA -0.554 55.695 56.287 -0.063 0.000 0.865 203 K CB 3.200 35.665 32.500 -0.059 0.000 1.444 203 K HN 0.007 nan 8.250 nan 0.000 0.433 204 E N -0.026 120.120 120.200 -0.091 0.000 2.408 204 E HA 0.782 5.136 4.350 0.006 0.000 0.275 204 E C -1.803 174.759 176.600 -0.063 0.000 0.935 204 E CA -1.042 55.292 56.400 -0.110 0.000 0.775 204 E CB 2.053 31.655 29.700 -0.163 0.000 1.277 204 E HN 0.579 nan 8.360 nan 0.000 0.455 205 A N 1.633 124.443 122.820 -0.016 0.000 2.515 205 A HA 0.699 5.023 4.320 0.006 0.000 0.298 205 A C -0.985 176.661 177.584 0.103 0.000 1.059 205 A CA -0.209 51.840 52.037 0.020 0.000 0.698 205 A CB 1.159 20.140 19.000 -0.032 0.000 1.289 205 A HN 0.877 nan 8.150 nan 0.000 0.404 206 D N 1.023 121.457 120.400 0.058 0.000 2.848 206 D HA -0.150 4.494 4.640 0.006 0.000 0.245 206 D C -0.173 176.126 176.300 -0.003 0.000 1.122 206 D CA 1.548 55.586 54.000 0.063 0.000 0.769 206 D CB -1.572 39.338 40.800 0.184 0.000 1.025 206 D HN 0.860 nan 8.370 nan 0.000 0.423 207 K N 0.987 121.364 120.400 -0.038 0.000 3.278 207 K HA -0.255 4.069 4.320 0.006 0.000 0.270 207 K C 0.357 176.889 176.600 -0.113 0.000 0.955 207 K CA 0.982 57.224 56.287 -0.075 0.000 0.723 207 K CB -0.944 31.511 32.500 -0.075 0.000 1.382 207 K HN 0.589 nan 8.250 nan 0.000 0.461 208 E N -2.772 117.346 120.200 -0.138 0.000 2.971 208 E HA -0.230 4.124 4.350 0.006 0.000 0.278 208 E C 0.644 177.089 176.600 -0.258 0.000 1.009 208 E CA 1.587 57.834 56.400 -0.255 0.000 0.862 208 E CB -1.756 27.784 29.700 -0.268 0.000 1.436 208 E HN 0.572 nan 8.360 nan 0.000 0.434 209 T N -1.387 113.049 114.554 -0.197 0.000 2.867 209 T HA -0.109 4.245 4.350 0.006 0.000 0.268 209 T C 0.318 174.676 174.700 -0.570 0.000 1.057 209 T CA 1.422 63.315 62.100 -0.345 0.000 1.136 209 T CB -0.121 68.536 68.868 -0.352 0.000 0.874 209 T HN 0.274 nan 8.240 nan 0.000 0.466 210 Y N 0.057 120.259 120.300 -0.163 0.000 2.338 210 Y HA 0.606 5.160 4.550 0.008 0.000 0.333 210 Y C -0.602 175.136 175.900 -0.271 0.000 0.968 210 Y CA -1.188 56.810 58.100 -0.169 0.000 1.123 210 Y CB 1.637 40.029 38.460 -0.113 0.000 1.165 210 Y HN -0.265 nan 8.280 nan 0.000 0.452 211 V N 2.857 122.637 119.914 -0.223 0.000 2.709 211 V HA 0.349 4.473 4.120 0.006 0.000 0.308 211 V C -0.769 175.200 176.094 -0.208 0.000 1.062 211 V CA -1.084 61.008 62.300 -0.347 0.000 0.901 211 V CB 2.160 33.479 31.823 -0.840 0.000 1.003 211 V HN 0.762 nan 8.190 nan 0.000 0.425 212 E N 3.493 123.610 120.200 -0.138 0.000 2.151 212 E HA 0.532 4.886 4.350 0.006 0.000 0.275 212 E C -0.981 175.587 176.600 -0.054 0.000 0.936 212 E CA -0.457 55.894 56.400 -0.082 0.000 0.777 212 E CB 1.692 31.364 29.700 -0.047 0.000 1.108 212 E HN 0.716 nan 8.360 nan 0.000 0.401 213 Q N 2.860 122.643 119.800 -0.028 0.000 2.375 213 Q HA 0.282 4.625 4.340 0.006 0.000 0.271 213 Q C -1.734 174.309 176.000 0.071 0.000 1.074 213 Q CA -0.846 54.976 55.803 0.032 0.000 0.808 213 Q CB 1.643 30.399 28.738 0.029 0.000 1.327 213 Q HN 0.637 nan 8.270 nan 0.000 0.441 214 H N 1.284 120.353 119.070 -0.002 0.000 2.622 214 H HA 0.493 5.052 4.556 0.006 0.000 0.363 214 H C -1.645 173.681 175.328 -0.004 0.000 1.151 214 H CA -0.438 55.600 56.048 -0.015 0.000 1.184 214 H CB 1.789 31.542 29.762 -0.014 0.000 1.643 214 H HN 0.620 nan 8.280 nan 0.000 0.531 215 E N 3.469 123.331 120.200 -0.564 0.000 2.293 215 E HA 0.475 4.829 4.350 0.006 0.000 0.270 215 E C -1.742 174.615 176.600 -0.404 0.000 0.879 215 E CA -1.095 55.104 56.400 -0.336 0.000 0.756 215 E CB 2.471 32.045 29.700 -0.209 0.000 1.208 215 E HN 0.365 nan 8.360 nan 0.000 0.428 216 V N 2.759 122.593 119.914 -0.132 0.000 2.487 216 V HA 0.884 5.008 4.120 0.006 0.000 0.298 216 V C -1.404 174.651 176.094 -0.065 0.000 1.028 216 V CA -0.141 62.123 62.300 -0.060 0.000 0.860 216 V CB 1.178 33.035 31.823 0.056 0.000 0.991 216 V HN 0.741 nan 8.190 nan 0.000 0.427 217 A N 5.824 128.597 122.820 -0.079 0.000 2.398 217 A HA 0.886 5.210 4.320 0.006 0.000 0.301 217 A C -1.494 176.034 177.584 -0.093 0.000 1.041 217 A CA -0.524 51.448 52.037 -0.109 0.000 0.711 217 A CB 2.150 21.040 19.000 -0.184 0.000 1.240 217 A HN 1.117 nan 8.150 nan 0.000 0.420 218 V N 1.605 121.464 119.914 -0.091 0.000 2.569 218 V HA 0.679 4.802 4.120 0.006 0.000 0.301 218 V C 0.338 176.372 176.094 -0.099 0.000 1.044 218 V CA -0.337 61.914 62.300 -0.081 0.000 0.874 218 V CB 1.545 33.349 31.823 -0.031 0.000 1.002 218 V HN 1.374 nan 8.190 nan 0.000 0.424 219 A N 5.792 128.506 122.820 -0.176 0.000 2.310 219 A HA 0.985 5.309 4.320 0.006 0.000 0.299 219 A C 0.013 177.555 177.584 -0.069 0.000 1.147 219 A CA -0.502 51.455 52.037 -0.133 0.000 0.818 219 A CB 0.814 19.570 19.000 -0.407 0.000 1.096 219 A HN 1.030 nan 8.150 nan 0.000 0.495 220 R N 0.375 120.897 120.500 0.037 0.000 2.734 220 R HA 0.630 4.974 4.340 0.006 0.000 0.271 220 R C -1.787 174.585 176.300 0.120 0.000 1.021 220 R CA -0.825 55.294 56.100 0.032 0.000 0.893 220 R CB 0.640 30.990 30.300 0.083 0.000 1.244 220 R HN 0.476 nan 8.270 nan 0.000 0.464 221 Y N -0.095 120.334 120.300 0.216 0.000 2.374 221 Y HA 0.357 4.910 4.550 0.006 0.000 0.322 221 Y C 0.639 176.673 175.900 0.224 0.000 1.275 221 Y CA -1.166 57.097 58.100 0.271 0.000 1.307 221 Y CB 1.057 39.614 38.460 0.162 0.000 1.282 221 Y HN 0.662 nan 8.280 nan 0.000 0.509 222 C N 2.619 122.160 119.300 0.401 0.000 2.648 222 C HA 0.040 4.504 4.460 0.006 0.000 0.415 222 C C 1.446 176.501 174.990 0.108 0.000 1.366 222 C CA -0.352 58.730 59.018 0.106 0.000 1.756 222 C CB -0.837 26.913 27.740 0.017 0.000 2.549 222 C HN 0.836 nan 8.230 nan 0.000 0.597 223 D N 2.810 123.242 120.400 0.055 0.000 2.323 223 D HA 0.095 4.739 4.640 0.006 0.000 0.209 223 D C 0.866 177.179 176.300 0.023 0.000 0.973 223 D CA 0.601 54.629 54.000 0.048 0.000 0.874 223 D CB 0.051 40.870 40.800 0.032 0.000 0.930 223 D HN 0.637 nan 8.370 nan 0.000 0.521 224 L N 2.375 123.602 121.223 0.005 0.000 2.461 224 L HA 0.160 4.503 4.340 0.006 0.000 0.272 224 L C -1.568 175.304 176.870 0.003 0.000 1.197 224 L CA -1.409 53.429 54.840 -0.003 0.000 0.836 224 L CB -0.102 41.947 42.059 -0.017 0.000 1.105 224 L HN -0.063 nan 8.230 nan 0.000 0.477 225 P HA 0.056 nan 4.420 nan 0.000 0.272 225 P C -0.837 176.464 177.300 0.001 0.000 1.223 225 P CA -0.356 62.745 63.100 0.002 0.000 0.784 225 P CB 1.206 32.906 31.700 0.000 0.000 0.923 226 S N 0.779 116.479 115.700 0.000 0.000 2.472 226 S HA 0.238 4.712 4.470 0.006 0.000 0.303 226 S C 0.851 175.450 174.600 -0.001 0.000 1.099 226 S CA -0.754 57.446 58.200 0.000 0.000 1.077 226 S CB 0.755 63.955 63.200 -0.000 0.000 1.031 226 S HN 0.233 nan 8.310 nan 0.000 0.487 227 K N 2.737 123.136 120.400 -0.001 0.000 2.366 227 K HA 0.167 4.490 4.320 0.006 0.000 0.198 227 K C 0.494 177.093 176.600 -0.002 0.000 1.044 227 K CA 0.426 56.712 56.287 -0.002 0.000 0.973 227 K CB -0.097 32.402 32.500 -0.002 0.000 0.767 227 K HN 0.500 nan 8.250 nan 0.000 0.475 228 L N 0.000 121.222 121.223 -0.002 0.000 2.949 228 L HA 0.000 4.344 4.340 0.006 0.000 0.249 228 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 228 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502