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 2x31_1_F DATA FIRST_RESID 4 DATA SEQUENCE KEMSDRVLIF AVDASGSAAV AXLSEAKGAV ELLLGRAYAA RDHVSLITFR DATA SEQUENCE GTAAQVLLQP SRSLTQTKRQ LQGLPGGGGT PLASGMEMAM VTAKQARSRG DATA SEQUENCE MTPTIALLTD GRGNIALDGT ANRELAGEQA TKVARAIRAS GMPAVIIDTA DATA SEQUENCE MRPNPALVDL ARTMDAHYIA LPRATAHKMA DVLGAALEA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.595 176.600 -0.009 0.000 0.988 4 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 5 E N 1.268 121.464 120.200 -0.008 0.000 2.392 5 E HA 0.158 4.508 4.350 -0.000 0.000 0.256 5 E C 0.107 176.699 176.600 -0.013 0.000 1.145 5 E CA -0.299 56.094 56.400 -0.011 0.000 0.929 5 E CB 0.474 30.168 29.700 -0.009 0.000 0.998 5 E HN 0.175 nan 8.360 nan 0.000 0.442 6 M N 0.572 120.158 119.600 -0.022 0.000 2.114 6 M HA 0.073 4.553 4.480 -0.000 0.000 0.280 6 M C 1.280 177.557 176.300 -0.038 0.000 1.209 6 M CA 0.346 55.626 55.300 -0.033 0.000 1.044 6 M CB 0.805 33.376 32.600 -0.049 0.000 1.404 6 M HN 0.736 nan 8.290 nan 0.000 0.499 7 S N -0.330 115.334 115.700 -0.061 0.000 3.953 7 S HA -0.225 4.245 4.470 -0.000 0.000 0.305 7 S C -0.202 174.398 174.600 0.001 0.000 1.776 7 S CA 1.842 60.001 58.200 -0.069 0.000 4.019 7 S CB -1.779 61.367 63.200 -0.090 0.000 0.665 7 S HN 0.836 nan 8.310 nan 0.000 0.461 8 D N 3.735 124.143 120.400 0.014 0.000 2.520 8 D HA 0.399 5.039 4.640 -0.000 0.000 0.243 8 D C 0.478 176.809 176.300 0.052 0.000 1.160 8 D CA 0.795 54.824 54.000 0.049 0.000 0.877 8 D CB 0.222 41.047 40.800 0.042 0.000 1.150 8 D HN 0.122 nan 8.370 nan 0.000 0.494 9 R N 1.869 122.416 120.500 0.079 0.000 2.604 9 R HA 0.395 4.735 4.340 -0.000 0.000 0.281 9 R C -1.414 174.945 176.300 0.098 0.000 1.020 9 R CA -0.846 55.297 56.100 0.072 0.000 0.899 9 R CB 1.897 32.239 30.300 0.071 0.000 1.205 9 R HN 0.150 nan 8.270 nan 0.000 0.450 10 V N 4.993 124.950 119.914 0.072 0.000 2.217 10 V HA 0.277 4.397 4.120 -0.000 0.000 0.264 10 V C 0.557 176.688 176.094 0.062 0.000 1.107 10 V CA -0.461 61.886 62.300 0.079 0.000 0.913 10 V CB 0.674 32.522 31.823 0.042 0.000 1.153 10 V HN 0.478 nan 8.190 nan 0.000 0.469 11 L N 6.208 127.501 121.223 0.115 0.000 2.415 11 L HA 0.313 4.653 4.340 -0.000 0.000 0.269 11 L C 0.633 177.595 176.870 0.154 0.000 1.244 11 L CA 0.072 54.990 54.840 0.129 0.000 1.113 11 L CB -0.241 42.036 42.059 0.363 0.000 1.352 11 L HN 0.611 nan 8.230 nan 0.000 0.433 12 I N -1.086 119.482 120.570 -0.003 0.000 2.278 12 I HA 0.187 4.357 4.170 -0.000 0.000 0.300 12 I C -0.325 175.760 176.117 -0.053 0.000 1.174 12 I CA -0.051 61.258 61.300 0.015 0.000 1.347 12 I CB -0.500 37.486 38.000 -0.024 0.000 1.473 12 I HN 0.163 nan 8.210 nan 0.000 0.595 13 F N 4.591 124.543 119.950 0.003 0.000 2.444 13 F HA 0.406 4.933 4.527 0.000 0.000 0.360 13 F C 1.191 176.993 175.800 0.004 0.000 1.106 13 F CA -0.345 57.657 58.000 0.002 0.000 1.170 13 F CB 1.325 40.331 39.000 0.009 0.000 1.113 13 F HN 0.590 nan 8.300 nan 0.000 0.521 14 A N 4.836 127.715 122.820 0.099 0.000 2.906 14 A HA 0.329 4.649 4.320 -0.000 0.000 0.289 14 A C 0.046 177.718 177.584 0.146 0.000 1.675 14 A CA -0.481 51.598 52.037 0.070 0.000 1.372 14 A CB -0.920 18.063 19.000 -0.028 0.000 1.091 14 A HN 0.558 nan 8.150 nan 0.000 0.579 15 V N 3.710 123.723 119.914 0.165 0.000 2.220 15 V HA -0.054 4.066 4.120 -0.000 0.000 0.236 15 V C 0.763 176.948 176.094 0.151 0.000 1.314 15 V CA 0.100 62.487 62.300 0.145 0.000 1.349 15 V CB -0.822 31.065 31.823 0.107 0.000 1.428 15 V HN 0.803 nan 8.190 nan 0.000 0.495 16 D N 4.404 124.900 120.400 0.160 0.000 2.358 16 D HA 0.243 4.883 4.640 -0.000 0.000 0.258 16 D C 0.313 176.669 176.300 0.094 0.000 1.223 16 D CA -0.022 54.078 54.000 0.167 0.000 0.886 16 D CB 1.485 42.390 40.800 0.175 0.000 1.120 16 D HN 0.541 nan 8.370 nan 0.000 0.482 17 A N 3.708 126.565 122.820 0.063 0.000 3.158 17 A HA 0.303 4.623 4.320 -0.000 0.000 0.319 17 A C 0.293 177.882 177.584 0.008 0.000 1.204 17 A CA -0.632 51.423 52.037 0.031 0.000 0.992 17 A CB 0.145 19.160 19.000 0.024 0.000 1.110 17 A HN 0.404 nan 8.150 nan 0.000 0.519 18 S N 0.001 115.710 115.700 0.015 0.000 2.562 18 S HA 0.293 4.763 4.470 -0.000 0.000 0.281 18 S C 1.707 176.310 174.600 0.006 0.000 1.333 18 S CA 0.305 58.507 58.200 0.002 0.000 1.052 18 S CB 1.350 64.560 63.200 0.016 0.000 0.884 18 S HN 0.817 nan 8.310 nan 0.000 0.506 19 G N 1.850 110.648 108.800 -0.003 0.000 2.470 19 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.220 19 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.220 19 G C 1.317 176.224 174.900 0.012 0.000 1.121 19 G CA 0.548 45.650 45.100 0.002 0.000 0.766 19 G HN 0.657 nan 8.290 nan 0.000 0.553 20 S N 0.650 116.360 115.700 0.016 0.000 2.419 20 S HA 0.104 4.574 4.470 -0.000 0.000 0.233 20 S C 1.657 176.280 174.600 0.038 0.000 1.016 20 S CA 0.590 58.805 58.200 0.026 0.000 0.974 20 S CB -0.061 63.157 63.200 0.029 0.000 0.786 20 S HN 0.563 nan 8.310 nan 0.000 0.492 21 A N 1.902 124.743 122.820 0.036 0.000 2.805 21 A HA 0.643 4.963 4.320 -0.000 0.000 0.301 21 A C 0.489 178.094 177.584 0.035 0.000 1.557 21 A CA -0.448 51.613 52.037 0.041 0.000 1.254 21 A CB -0.636 18.384 19.000 0.034 0.000 1.114 21 A HN 0.388 nan 8.150 nan 0.000 0.553 22 A N 1.923 124.773 122.820 0.049 0.000 2.524 22 A HA 0.452 4.772 4.320 -0.000 0.000 0.250 22 A C 0.727 178.333 177.584 0.037 0.000 1.078 22 A CA 0.448 52.512 52.037 0.046 0.000 0.761 22 A CB -0.497 18.541 19.000 0.062 0.000 1.012 22 A HN 1.938 nan 8.150 nan 0.000 0.500 23 V N 0.110 120.036 119.914 0.021 0.000 5.673 23 V HA 0.052 4.172 4.120 -0.000 0.000 0.301 23 V C 0.399 176.486 176.094 -0.011 0.000 0.635 23 V CA 1.523 63.827 62.300 0.006 0.000 1.074 23 V CB -2.632 29.197 31.823 0.011 0.000 1.240 23 V HN 2.597 nan 8.190 nan 0.000 0.467 27 S N 0.667 116.350 115.700 -0.027 0.000 2.374 27 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 27 S C 1.616 176.186 174.600 -0.050 0.000 1.037 27 S CA 1.776 59.956 58.200 -0.034 0.000 1.024 27 S CB -0.098 63.085 63.200 -0.028 0.000 0.861 27 S HN 0.403 nan 8.310 nan 0.000 0.456 28 E N 1.613 121.771 120.200 -0.070 0.000 2.058 28 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 28 E C 2.449 179.000 176.600 -0.083 0.000 0.997 28 E CA 1.275 57.615 56.400 -0.100 0.000 0.801 28 E CB -0.627 28.969 29.700 -0.174 0.000 0.746 28 E HN 0.543 nan 8.360 nan 0.000 0.450 29 A N 1.688 124.469 122.820 -0.066 0.000 1.902 29 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 29 A C 2.102 179.657 177.584 -0.049 0.000 1.181 29 A CA 1.842 53.851 52.037 -0.047 0.000 0.623 29 A CB -0.388 18.598 19.000 -0.024 0.000 0.818 29 A HN 0.153 nan 8.150 nan 0.000 0.443 30 K N -0.712 119.661 120.400 -0.046 0.000 2.063 30 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 30 K C 2.072 178.637 176.600 -0.059 0.000 1.048 30 K CA 1.215 57.473 56.287 -0.050 0.000 0.928 30 K CB -0.484 31.993 32.500 -0.038 0.000 0.713 30 K HN 0.460 nan 8.250 nan 0.000 0.442 31 G N 0.940 109.707 108.800 -0.056 0.000 2.422 31 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 31 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 31 G C 1.597 176.460 174.900 -0.061 0.000 1.140 31 G CA 0.820 45.886 45.100 -0.057 0.000 0.775 31 G HN 0.345 nan 8.290 nan 0.000 0.545 32 A N 0.369 123.153 122.820 -0.061 0.000 1.902 32 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 32 A C 2.577 180.122 177.584 -0.065 0.000 1.181 32 A CA 1.760 53.766 52.037 -0.053 0.000 0.623 32 A CB -0.577 18.397 19.000 -0.044 0.000 0.818 32 A HN 0.260 nan 8.150 nan 0.000 0.443 33 V N 0.352 120.208 119.914 -0.096 0.000 2.407 33 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 33 V C 2.471 178.488 176.094 -0.129 0.000 1.055 33 V CA 2.042 64.246 62.300 -0.160 0.000 1.049 33 V CB -0.841 30.867 31.823 -0.190 0.000 0.662 33 V HN 0.526 nan 8.190 nan 0.000 0.455 34 E N 0.354 120.499 120.200 -0.091 0.000 2.049 34 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 34 E C 2.242 178.808 176.600 -0.057 0.000 1.007 34 E CA 1.670 58.026 56.400 -0.074 0.000 0.809 34 E CB -0.351 29.311 29.700 -0.064 0.000 0.749 34 E HN 0.540 nan 8.360 nan 0.000 0.450 35 L N 0.595 121.791 121.223 -0.045 0.000 2.083 35 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 35 L C 2.733 179.679 176.870 0.127 0.000 1.083 35 L CA 0.619 55.448 54.840 -0.018 0.000 0.752 35 L CB -0.382 41.647 42.059 -0.051 0.000 0.899 35 L HN 0.144 nan 8.230 nan 0.000 0.433 36 L N -0.159 121.099 121.223 0.059 0.000 1.988 36 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 36 L C 2.467 179.334 176.870 -0.004 0.000 1.071 36 L CA 1.354 56.222 54.840 0.046 0.000 0.744 36 L CB -0.103 41.931 42.059 -0.040 0.000 0.893 36 L HN 0.183 nan 8.230 nan 0.000 0.433 37 L N -0.466 120.710 121.223 -0.078 0.000 2.265 37 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 37 L C 2.497 179.333 176.870 -0.057 0.000 1.117 37 L CA 0.894 55.683 54.840 -0.085 0.000 0.782 37 L CB -1.265 40.716 42.059 -0.129 0.000 0.914 37 L HN 0.425 nan 8.230 nan 0.000 0.441 38 G N 0.022 108.805 108.800 -0.028 0.000 2.498 38 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 38 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 38 G C 1.766 176.638 174.900 -0.046 0.000 1.119 38 G CA 0.368 45.448 45.100 -0.033 0.000 0.766 38 G HN 0.223 nan 8.290 nan 0.000 0.552 39 R N 0.601 121.085 120.500 -0.026 0.000 2.210 39 R HA 0.380 4.720 4.340 -0.000 0.000 0.203 39 R C 1.364 177.537 176.300 -0.210 0.000 1.010 39 R CA 0.558 56.591 56.100 -0.111 0.000 1.008 39 R CB -0.313 29.890 30.300 -0.163 0.000 0.923 39 R HN 0.183 nan 8.270 nan 0.000 0.469 40 A N 0.481 123.227 122.820 -0.123 0.000 2.450 40 A HA 0.149 4.469 4.320 -0.000 0.000 0.255 40 A C -0.961 176.553 177.584 -0.117 0.000 1.096 40 A CA -0.250 51.749 52.037 -0.063 0.000 0.778 40 A CB -0.223 18.776 19.000 -0.003 0.000 1.031 40 A HN 0.371 nan 8.150 nan 0.000 0.494 41 Y N 2.530 122.817 120.300 -0.022 0.000 2.576 41 Y HA 0.302 4.852 4.550 -0.000 0.000 0.348 41 Y C 1.371 177.236 175.900 -0.058 0.000 1.212 41 Y CA 0.757 58.839 58.100 -0.029 0.000 1.683 41 Y CB -0.478 37.971 38.460 -0.019 0.000 1.484 41 Y HN 0.826 nan 8.280 nan 0.000 0.477 42 A N 2.622 125.447 122.820 0.008 0.000 2.609 42 A HA 0.283 4.603 4.320 -0.000 0.000 0.235 42 A C 1.532 179.075 177.584 -0.068 0.000 1.092 42 A CA 0.924 52.923 52.037 -0.063 0.000 0.780 42 A CB -0.501 18.461 19.000 -0.063 0.000 1.031 42 A HN 1.515 nan 8.150 nan 0.000 0.515 43 A N -0.064 122.653 122.820 -0.171 0.000 1.470 43 A HA -0.313 4.007 4.320 -0.000 0.000 0.224 43 A C 1.834 179.351 177.584 -0.112 0.000 0.453 43 A CA 2.416 54.383 52.037 -0.117 0.000 1.102 43 A CB -1.813 17.181 19.000 -0.010 0.000 1.462 43 A HN 0.941 nan 8.150 nan 0.000 0.719 44 R N 0.329 120.802 120.500 -0.045 0.000 2.052 44 R HA 0.116 4.456 4.340 -0.000 0.000 0.226 44 R C 1.123 177.440 176.300 0.028 0.000 1.145 44 R CA 0.851 56.973 56.100 0.037 0.000 0.952 44 R CB -0.199 30.125 30.300 0.040 0.000 0.847 44 R HN 0.802 nan 8.270 nan 0.000 0.431 45 D N 0.733 121.112 120.400 -0.035 0.000 2.372 45 D HA -0.020 4.620 4.640 -0.000 0.000 0.243 45 D C -0.771 175.395 176.300 -0.224 0.000 1.121 45 D CA 0.466 54.460 54.000 -0.010 0.000 0.898 45 D CB 0.621 41.445 40.800 0.040 0.000 1.202 45 D HN 0.252 nan 8.370 nan 0.000 0.428 46 H N 1.880 120.988 119.070 0.062 0.000 3.018 46 H HA 0.241 4.797 4.556 -0.000 0.000 0.334 46 H C -0.828 174.546 175.328 0.076 0.000 0.983 46 H CA -0.618 55.463 56.048 0.056 0.000 1.363 46 H CB 1.650 31.437 29.762 0.042 0.000 1.668 46 H HN 0.088 nan 8.280 nan 0.000 0.513 47 V N 2.636 122.642 119.914 0.152 0.000 2.406 47 V HA 0.096 4.216 4.120 -0.000 0.000 0.272 47 V C 0.763 176.949 176.094 0.154 0.000 1.043 47 V CA -0.302 62.099 62.300 0.168 0.000 0.915 47 V CB 1.425 33.300 31.823 0.086 0.000 0.988 47 V HN 0.636 nan 8.190 nan 0.000 0.466 48 S N 5.698 121.502 115.700 0.173 0.000 2.411 48 S HA 0.477 4.947 4.470 -0.000 0.000 0.294 48 S C -0.025 174.658 174.600 0.137 0.000 1.115 48 S CA -0.635 57.641 58.200 0.126 0.000 1.071 48 S CB 0.027 63.283 63.200 0.094 0.000 0.967 48 S HN 0.605 nan 8.310 nan 0.000 0.488 49 L N 6.847 128.128 121.223 0.098 0.000 2.384 49 L HA 0.324 4.664 4.340 -0.000 0.000 0.258 49 L C -0.282 176.640 176.870 0.087 0.000 1.266 49 L CA -0.042 54.851 54.840 0.088 0.000 1.162 49 L CB -0.520 41.568 42.059 0.049 0.000 1.375 49 L HN 0.595 nan 8.230 nan 0.000 0.420 50 I N 1.824 122.456 120.570 0.103 0.000 2.260 50 I HA 0.057 4.227 4.170 -0.000 0.000 0.297 50 I C 1.028 177.216 176.117 0.119 0.000 1.143 50 I CA -0.252 61.102 61.300 0.089 0.000 1.271 50 I CB 0.156 38.189 38.000 0.054 0.000 1.461 50 I HN 0.461 nan 8.210 nan 0.000 0.530 51 T N 2.354 116.981 114.554 0.122 0.000 2.900 51 T HA 0.379 4.729 4.350 -0.000 0.000 0.307 51 T C -0.487 174.366 174.700 0.255 0.000 1.065 51 T CA -0.130 62.059 62.100 0.147 0.000 1.105 51 T CB 1.615 70.541 68.868 0.096 0.000 0.979 51 T HN 0.288 nan 8.240 nan 0.000 0.544 52 F N 0.841 120.807 119.950 0.027 0.000 2.789 52 F HA 0.631 5.158 4.527 -0.000 0.000 0.319 52 F C 0.761 176.573 175.800 0.020 0.000 1.168 52 F CA -1.271 56.742 58.000 0.022 0.000 0.934 52 F CB 1.483 40.497 39.000 0.023 0.000 1.375 52 F HN 0.698 nan 8.300 nan 0.000 0.480 53 R N -0.076 119.871 120.500 -0.923 0.000 3.621 53 R HA -0.133 4.207 4.340 -0.000 0.000 0.410 53 R C 0.321 176.389 176.300 -0.385 0.000 0.541 53 R CA 1.966 57.709 56.100 -0.595 0.000 1.518 53 R CB -1.897 28.282 30.300 -0.203 0.000 2.022 53 R HN 1.255 nan 8.270 nan 0.000 0.356 54 G N -2.827 105.814 108.800 -0.264 0.000 2.861 54 G HA2 0.212 4.172 3.960 -0.000 0.000 0.160 54 G HA3 0.212 4.172 3.960 -0.000 0.000 0.160 54 G C -0.718 174.129 174.900 -0.089 0.000 1.570 54 G CA 0.182 45.194 45.100 -0.147 0.000 0.925 54 G HN 0.178 nan 8.290 nan 0.000 0.754 55 T N 2.365 116.899 114.554 -0.034 0.000 2.817 55 T HA 0.506 4.856 4.350 -0.000 0.000 0.295 55 T C 0.295 175.025 174.700 0.050 0.000 0.958 55 T CA 0.467 62.572 62.100 0.007 0.000 1.157 55 T CB 1.143 70.021 68.868 0.016 0.000 0.898 55 T HN 0.690 nan 8.240 nan 0.000 0.536 56 A N 3.697 126.559 122.820 0.071 0.000 2.310 56 A HA 0.694 5.014 4.320 -0.000 0.000 0.300 56 A C 0.762 178.408 177.584 0.104 0.000 1.269 56 A CA -0.100 52.019 52.037 0.135 0.000 0.909 56 A CB -0.994 18.090 19.000 0.139 0.000 1.144 56 A HN 1.809 nan 8.150 nan 0.000 0.540 57 A N 2.253 125.142 122.820 0.115 0.000 2.592 57 A HA -0.020 4.300 4.320 -0.000 0.000 0.681 57 A C 0.452 178.073 177.584 0.061 0.000 0.230 57 A CA 0.893 52.978 52.037 0.081 0.000 0.108 57 A CB -0.760 18.277 19.000 0.063 0.000 3.942 57 A HN 0.984 nan 8.150 nan 0.000 0.546 58 Q N -1.279 118.553 119.800 0.054 0.000 1.914 58 Q HA 0.356 4.696 4.340 -0.000 0.000 0.153 58 Q C 0.047 176.069 176.000 0.037 0.000 0.517 58 Q CA 1.008 56.836 55.803 0.042 0.000 0.790 58 Q CB 0.197 28.959 28.738 0.039 0.000 0.992 58 Q HN 1.138 nan 8.270 nan 0.000 0.318 59 V N 3.204 123.142 119.914 0.041 0.000 2.427 59 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 59 V C 0.333 176.457 176.094 0.049 0.000 1.034 59 V CA -0.296 62.029 62.300 0.041 0.000 0.893 59 V CB 1.333 33.179 31.823 0.039 0.000 0.982 59 V HN 0.195 nan 8.190 nan 0.000 0.452 60 L N 3.482 124.731 121.223 0.044 0.000 2.440 60 L HA 0.409 4.749 4.340 -0.000 0.000 0.262 60 L C 1.173 178.077 176.870 0.056 0.000 1.072 60 L CA -0.889 53.976 54.840 0.042 0.000 0.798 60 L CB 0.609 42.682 42.059 0.023 0.000 1.307 60 L HN 0.411 nan 8.230 nan 0.000 0.475 61 L N -0.001 121.246 121.223 0.041 0.000 2.046 61 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 61 L C 2.248 179.095 176.870 -0.038 0.000 1.077 61 L CA 1.600 56.464 54.840 0.040 0.000 0.747 61 L CB -1.298 40.748 42.059 -0.021 0.000 0.896 61 L HN 0.743 nan 8.230 nan 0.000 0.432 62 Q N 0.064 119.820 119.800 -0.072 0.000 2.050 62 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 62 Q C -0.306 175.697 176.000 0.005 0.000 0.980 62 Q CA 1.807 57.559 55.803 -0.086 0.000 0.840 62 Q CB -1.118 27.585 28.738 -0.059 0.000 0.898 62 Q HN 0.262 nan 8.270 nan 0.000 0.424 63 P HA -0.091 nan 4.420 nan 0.000 0.213 63 P C -0.052 177.297 177.300 0.081 0.000 1.170 63 P CA 1.199 64.328 63.100 0.048 0.000 0.898 63 P CB -0.115 31.608 31.700 0.038 0.000 0.787 64 S N -0.283 115.483 115.700 0.110 0.000 2.498 64 S HA 0.086 4.556 4.470 -0.000 0.000 0.281 64 S C 1.037 175.741 174.600 0.173 0.000 1.265 64 S CA -0.306 57.961 58.200 0.111 0.000 1.071 64 S CB -0.205 63.050 63.200 0.092 0.000 0.894 64 S HN -0.083 nan 8.310 nan 0.000 0.491 65 R N 2.576 123.131 120.500 0.091 0.000 2.055 65 R HA 0.220 4.560 4.340 -0.000 0.000 0.190 65 R C 0.928 177.206 176.300 -0.037 0.000 1.443 65 R CA 0.329 56.474 56.100 0.075 0.000 1.188 65 R CB -1.380 28.973 30.300 0.089 0.000 1.068 65 R HN 0.675 nan 8.270 nan 0.000 0.475 66 S N 1.008 116.700 115.700 -0.013 0.000 2.672 66 S HA 0.193 4.663 4.470 -0.000 0.000 0.276 66 S C 1.176 175.755 174.600 -0.035 0.000 1.207 66 S CA -0.663 57.521 58.200 -0.027 0.000 1.002 66 S CB 1.409 64.603 63.200 -0.010 0.000 0.998 66 S HN 0.155 nan 8.310 nan 0.000 0.542 67 L N 1.638 122.837 121.223 -0.040 0.000 2.131 67 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 67 L C 2.376 179.226 176.870 -0.033 0.000 1.092 67 L CA 2.057 56.870 54.840 -0.044 0.000 0.759 67 L CB -1.528 40.501 42.059 -0.049 0.000 0.903 67 L HN 0.964 nan 8.230 nan 0.000 0.435 68 T N -0.883 113.656 114.554 -0.025 0.000 2.803 68 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 68 T C 1.775 176.466 174.700 -0.015 0.000 1.052 68 T CA 1.827 63.916 62.100 -0.019 0.000 1.136 68 T CB -0.166 68.694 68.868 -0.013 0.000 0.864 68 T HN 0.517 nan 8.240 nan 0.000 0.467 69 Q N 0.280 120.073 119.800 -0.012 0.000 2.062 69 Q HA -0.025 4.315 4.340 -0.000 0.000 0.196 69 Q C 2.736 178.730 176.000 -0.010 0.000 0.967 69 Q CA 1.328 57.128 55.803 -0.005 0.000 0.832 69 Q CB -0.361 28.380 28.738 0.005 0.000 0.899 69 Q HN 0.428 nan 8.270 nan 0.000 0.442 70 T N 1.725 116.269 114.554 -0.017 0.000 2.580 70 T HA -0.214 4.136 4.350 -0.000 0.000 0.265 70 T C 1.672 176.351 174.700 -0.034 0.000 1.063 70 T CA 1.467 63.552 62.100 -0.026 0.000 1.170 70 T CB -0.242 68.603 68.868 -0.040 0.000 0.863 70 T HN 0.202 nan 8.240 nan 0.000 0.418 71 K N 0.732 121.108 120.400 -0.039 0.000 2.034 71 K HA -0.159 4.161 4.320 -0.000 0.000 0.214 71 K C 2.641 179.221 176.600 -0.033 0.000 1.051 71 K CA 1.534 57.797 56.287 -0.041 0.000 0.931 71 K CB -0.278 32.199 32.500 -0.040 0.000 0.715 71 K HN 0.291 nan 8.250 nan 0.000 0.446 72 R N 0.919 121.405 120.500 -0.024 0.000 2.091 72 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 72 R C 2.493 178.783 176.300 -0.016 0.000 1.136 72 R CA 1.661 57.750 56.100 -0.018 0.000 0.959 72 R CB -0.239 30.053 30.300 -0.013 0.000 0.856 72 R HN 0.369 nan 8.270 nan 0.000 0.437 73 Q N 0.466 120.257 119.800 -0.014 0.000 2.084 73 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 73 Q C 2.273 178.264 176.000 -0.016 0.000 0.978 73 Q CA 1.256 57.053 55.803 -0.010 0.000 0.844 73 Q CB -0.147 28.589 28.738 -0.003 0.000 0.898 73 Q HN 0.351 nan 8.270 nan 0.000 0.426 74 L N 0.465 121.671 121.223 -0.028 0.000 2.012 74 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 74 L C 2.462 179.314 176.870 -0.031 0.000 1.073 74 L CA 1.520 56.337 54.840 -0.039 0.000 0.748 74 L CB -0.573 41.450 42.059 -0.060 0.000 0.891 74 L HN 0.296 nan 8.230 nan 0.000 0.431 75 Q N -0.212 119.571 119.800 -0.029 0.000 2.079 75 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 75 Q C 2.334 178.325 176.000 -0.016 0.000 0.974 75 Q CA 1.394 57.183 55.803 -0.024 0.000 0.840 75 Q CB -0.398 28.326 28.738 -0.023 0.000 0.898 75 Q HN 0.616 nan 8.270 nan 0.000 0.430 76 G N 0.755 109.547 108.800 -0.013 0.000 2.484 76 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 76 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 76 G C 0.552 175.450 174.900 -0.004 0.000 1.130 76 G CA -0.148 44.947 45.100 -0.007 0.000 0.784 76 G HN 0.123 nan 8.290 nan 0.000 0.543 77 L N 2.567 123.788 121.223 -0.004 0.000 2.601 77 L HA 0.093 4.433 4.340 -0.000 0.000 0.277 77 L C -0.995 175.876 176.870 0.002 0.000 1.219 77 L CA -1.115 53.726 54.840 0.001 0.000 0.915 77 L CB 0.372 42.431 42.059 0.001 0.000 1.160 77 L HN 0.157 nan 8.230 nan 0.000 0.494 78 P HA 0.386 nan 4.420 nan 0.000 0.329 78 P C -0.285 177.018 177.300 0.006 0.000 1.319 78 P CA -0.231 62.871 63.100 0.004 0.000 0.742 78 P CB 0.864 32.567 31.700 0.005 0.000 1.564 79 G N -3.803 105.000 108.800 0.004 0.000 2.601 79 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 79 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 79 G C -1.270 173.629 174.900 -0.002 0.000 1.456 79 G CA -0.161 44.942 45.100 0.005 0.000 0.804 79 G HN 0.740 nan 8.290 nan 0.000 0.499 80 G N -1.446 107.350 108.800 -0.006 0.000 2.350 80 G HA2 0.705 4.665 3.960 -0.000 0.000 0.274 80 G HA3 0.705 4.665 3.960 -0.000 0.000 0.274 80 G C -0.243 174.637 174.900 -0.034 0.000 1.621 80 G CA 0.542 45.632 45.100 -0.016 0.000 0.935 80 G HN 2.371 nan 8.290 nan 0.000 0.694 81 G N -0.821 107.953 108.800 -0.043 0.000 2.368 81 G HA2 0.892 4.852 3.960 -0.000 0.000 0.293 81 G HA3 0.892 4.852 3.960 -0.000 0.000 0.293 81 G C 0.284 175.143 174.900 -0.069 0.000 1.467 81 G CA 1.030 46.083 45.100 -0.078 0.000 0.804 81 G HN 1.937 nan 8.290 nan 0.000 0.535 82 G N -1.518 107.225 108.800 -0.096 0.000 3.320 82 G HA2 0.423 4.383 3.960 -0.000 0.000 0.180 82 G HA3 0.423 4.383 3.960 -0.000 0.000 0.180 82 G C 0.413 175.266 174.900 -0.077 0.000 1.267 82 G CA 1.147 46.206 45.100 -0.067 0.000 0.822 82 G HN 1.304 nan 8.290 nan 0.000 0.681 83 T N 4.392 118.888 114.554 -0.097 0.000 2.799 83 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 83 T C -2.488 172.138 174.700 -0.123 0.000 0.947 83 T CA -1.116 60.933 62.100 -0.084 0.000 1.141 83 T CB 1.020 69.847 68.868 -0.068 0.000 0.891 83 T HN 0.099 nan 8.240 nan 0.000 0.533 84 P HA 0.360 nan 4.420 nan 0.000 0.293 84 P C -1.204 176.183 177.300 0.146 0.000 1.300 84 P CA -0.715 62.416 63.100 0.051 0.000 0.792 84 P CB 1.010 32.756 31.700 0.077 0.000 0.925 85 L N 3.181 124.624 121.223 0.366 0.000 2.495 85 L HA 0.365 4.705 4.340 -0.000 0.000 0.248 85 L C 1.616 178.658 176.870 0.288 0.000 1.229 85 L CA -0.297 54.749 54.840 0.344 0.000 0.942 85 L CB 0.386 42.686 42.059 0.402 0.000 1.242 85 L HN 0.358 nan 8.230 nan 0.000 0.484 86 A N 0.966 123.880 122.820 0.157 0.000 1.859 86 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 86 A C 2.321 179.884 177.584 -0.035 0.000 1.198 86 A CA 2.449 54.508 52.037 0.038 0.000 0.629 86 A CB -0.613 18.409 19.000 0.037 0.000 0.830 86 A HN 0.654 nan 8.150 nan 0.000 0.446 87 S N -0.345 115.354 115.700 -0.002 0.000 2.399 87 S HA -0.018 4.452 4.470 -0.000 0.000 0.231 87 S C 1.997 176.576 174.600 -0.035 0.000 1.022 87 S CA 1.272 59.461 58.200 -0.019 0.000 0.983 87 S CB -1.219 61.982 63.200 0.001 0.000 0.803 87 S HN 0.813 nan 8.310 nan 0.000 0.480 88 G N 2.061 110.856 108.800 -0.008 0.000 2.440 88 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 88 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 88 G C 1.443 176.267 174.900 -0.127 0.000 1.154 88 G CA 1.167 46.263 45.100 -0.006 0.000 0.767 88 G HN 0.324 nan 8.290 nan 0.000 0.552 89 M N 0.572 119.985 119.600 -0.313 0.000 2.080 89 M HA -0.041 4.439 4.480 -0.000 0.000 0.260 89 M C 2.312 178.480 176.300 -0.219 0.000 1.068 89 M CA 1.068 56.109 55.300 -0.432 0.000 1.109 89 M CB -1.117 31.130 32.600 -0.589 0.000 1.342 89 M HN 0.318 nan 8.290 nan 0.000 0.405 90 E N 0.392 120.499 120.200 -0.155 0.000 2.048 90 E HA -0.280 4.070 4.350 -0.000 0.000 0.202 90 E C 1.963 178.516 176.600 -0.078 0.000 1.021 90 E CA 2.071 58.411 56.400 -0.101 0.000 0.825 90 E CB -0.351 29.305 29.700 -0.073 0.000 0.756 90 E HN 0.357 nan 8.360 nan 0.000 0.454 91 M N 0.843 120.405 119.600 -0.063 0.000 2.080 91 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 91 M C 2.156 178.430 176.300 -0.042 0.000 1.068 91 M CA 2.390 57.666 55.300 -0.041 0.000 1.109 91 M CB -0.766 31.819 32.600 -0.025 0.000 1.342 91 M HN 0.155 nan 8.290 nan 0.000 0.405 92 A N -0.747 122.039 122.820 -0.055 0.000 2.070 92 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 92 A C 1.996 179.550 177.584 -0.051 0.000 1.159 92 A CA 1.843 53.853 52.037 -0.045 0.000 0.656 92 A CB -0.616 18.354 19.000 -0.049 0.000 0.800 92 A HN 0.653 nan 8.150 nan 0.000 0.453 93 M N -1.640 117.918 119.600 -0.071 0.000 2.329 93 M HA 0.009 4.489 4.480 -0.000 0.000 0.244 93 M C 1.964 178.236 176.300 -0.046 0.000 1.156 93 M CA 0.904 56.166 55.300 -0.063 0.000 1.192 93 M CB -0.412 32.135 32.600 -0.087 0.000 1.241 93 M HN 0.081 nan 8.290 nan 0.000 0.465 94 V N 0.830 120.714 119.914 -0.050 0.000 2.546 94 V HA -0.253 3.867 4.120 -0.000 0.000 0.254 94 V C 2.064 178.141 176.094 -0.029 0.000 1.076 94 V CA 2.117 64.394 62.300 -0.039 0.000 1.087 94 V CB -1.407 30.392 31.823 -0.040 0.000 0.674 94 V HN 0.577 nan 8.190 nan 0.000 0.470 95 T N 0.051 114.588 114.554 -0.027 0.000 2.914 95 T HA 0.162 4.512 4.350 -0.000 0.000 0.240 95 T C 2.009 176.699 174.700 -0.016 0.000 1.025 95 T CA 0.973 63.061 62.100 -0.020 0.000 1.198 95 T CB -0.381 68.477 68.868 -0.017 0.000 0.892 95 T HN 0.487 nan 8.240 nan 0.000 0.417 96 A N 1.404 124.215 122.820 -0.015 0.000 2.067 96 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 96 A C 2.190 179.768 177.584 -0.010 0.000 1.156 96 A CA 0.920 52.951 52.037 -0.010 0.000 0.683 96 A CB -0.205 18.792 19.000 -0.004 0.000 0.808 96 A HN 0.164 nan 8.150 nan 0.000 0.455 97 K N 0.414 120.805 120.400 -0.014 0.000 2.020 97 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 97 K C 1.604 178.195 176.600 -0.014 0.000 1.038 97 K CA 1.370 57.650 56.287 -0.012 0.000 0.947 97 K CB -0.781 31.711 32.500 -0.013 0.000 0.744 97 K HN 0.803 nan 8.250 nan 0.000 0.442 98 Q N 1.190 120.979 119.800 -0.018 0.000 2.292 98 Q HA 0.379 4.719 4.340 -0.000 0.000 0.247 98 Q C -0.052 175.938 176.000 -0.018 0.000 0.911 98 Q CA -0.287 55.505 55.803 -0.018 0.000 0.948 98 Q CB -0.092 28.634 28.738 -0.019 0.000 1.093 98 Q HN 0.064 nan 8.270 nan 0.000 0.428 99 A N 1.155 123.965 122.820 -0.017 0.000 2.296 99 A HA 0.215 4.535 4.320 -0.000 0.000 0.264 99 A C 0.903 178.476 177.584 -0.018 0.000 1.097 99 A CA -0.554 51.474 52.037 -0.016 0.000 0.811 99 A CB 0.445 19.437 19.000 -0.013 0.000 1.072 99 A HN 0.540 nan 8.150 nan 0.000 0.495 100 R N 0.262 120.753 120.500 -0.016 0.000 2.261 100 R HA -0.121 4.219 4.340 -0.000 0.000 0.236 100 R C 1.697 177.985 176.300 -0.020 0.000 1.141 100 R CA 1.457 57.547 56.100 -0.016 0.000 1.001 100 R CB -0.370 29.922 30.300 -0.013 0.000 0.866 100 R HN 0.798 nan 8.270 nan 0.000 0.468 101 S N 0.343 116.030 115.700 -0.020 0.000 2.660 101 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 101 S C 1.294 175.872 174.600 -0.036 0.000 0.966 101 S CA 0.543 58.729 58.200 -0.024 0.000 0.940 101 S CB -0.098 63.090 63.200 -0.019 0.000 0.773 101 S HN 0.489 nan 8.310 nan 0.000 0.535 102 R N -1.285 119.190 120.500 -0.040 0.000 3.218 102 R HA 0.291 4.631 4.340 -0.000 0.000 0.043 102 R C 1.408 177.678 176.300 -0.050 0.000 0.800 102 R CA 0.097 56.160 56.100 -0.061 0.000 2.748 102 R CB -1.302 28.954 30.300 -0.073 0.000 1.285 102 R HN 0.413 nan 8.270 nan 0.000 0.496 103 G N 3.131 111.910 108.800 -0.034 0.000 2.651 103 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.315 103 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.315 103 G C 0.286 175.174 174.900 -0.020 0.000 1.258 103 G CA 1.579 46.665 45.100 -0.024 0.000 1.002 103 G HN 0.882 nan 8.290 nan 0.000 0.551 104 M N -2.309 117.283 119.600 -0.013 0.000 7.318 104 M HA -0.146 4.334 4.480 -0.000 0.000 0.157 104 M C 0.268 176.571 176.300 0.005 0.000 0.481 104 M CA 0.967 56.266 55.300 -0.001 0.000 1.311 104 M CB -0.943 31.661 32.600 0.007 0.000 0.422 104 M HN 1.465 nan 8.290 nan 0.000 0.190 105 T N 5.347 119.908 114.554 0.011 0.000 2.666 105 T HA 0.203 4.553 4.350 -0.000 0.000 0.265 105 T C -2.259 172.446 174.700 0.008 0.000 1.009 105 T CA -0.204 61.900 62.100 0.008 0.000 1.238 105 T CB -0.688 68.186 68.868 0.011 0.000 0.969 105 T HN 0.345 nan 8.240 nan 0.000 0.515 106 P HA 0.291 nan 4.420 nan 0.000 0.274 106 P C -0.745 176.541 177.300 -0.023 0.000 1.237 106 P CA -0.451 62.642 63.100 -0.012 0.000 0.793 106 P CB 0.855 32.542 31.700 -0.021 0.000 0.977 107 T N 2.026 116.555 114.554 -0.040 0.000 3.566 107 T HA 0.326 4.676 4.350 -0.000 0.000 0.330 107 T C 0.148 174.771 174.700 -0.129 0.000 0.877 107 T CA -0.367 61.690 62.100 -0.071 0.000 1.030 107 T CB -0.181 68.654 68.868 -0.055 0.000 1.033 107 T HN 0.221 nan 8.240 nan 0.000 0.463 108 I N 2.269 122.759 120.570 -0.133 0.000 2.575 108 I HA 0.591 4.761 4.170 -0.000 0.000 0.285 108 I C 0.595 176.557 176.117 -0.257 0.000 1.085 108 I CA -0.415 60.784 61.300 -0.169 0.000 1.403 108 I CB 0.836 38.762 38.000 -0.123 0.000 1.409 108 I HN 0.681 nan 8.210 nan 0.000 0.557 109 A N 7.291 129.907 122.820 -0.339 0.000 2.522 109 A HA 0.646 4.966 4.320 -0.000 0.000 0.285 109 A C -1.005 176.431 177.584 -0.246 0.000 1.198 109 A CA -0.493 51.277 52.037 -0.444 0.000 0.742 109 A CB 0.497 18.819 19.000 -1.130 0.000 1.176 109 A HN 0.519 nan 8.150 nan 0.000 0.444 110 L N 2.978 124.115 121.223 -0.143 0.000 2.283 110 L HA 0.345 4.685 4.340 -0.000 0.000 0.287 110 L C 0.559 177.423 176.870 -0.009 0.000 1.073 110 L CA 0.529 55.328 54.840 -0.069 0.000 0.822 110 L CB 0.706 42.729 42.059 -0.060 0.000 1.186 110 L HN 0.718 nan 8.230 nan 0.000 0.436 111 L N 2.147 123.395 121.223 0.042 0.000 2.872 111 L HA 0.169 4.509 4.340 -0.000 0.000 0.245 111 L C 0.675 177.597 176.870 0.087 0.000 1.211 111 L CA -0.306 54.584 54.840 0.084 0.000 1.013 111 L CB -0.404 41.740 42.059 0.142 0.000 1.326 111 L HN 0.675 nan 8.230 nan 0.000 0.525 112 T N -3.076 111.525 114.554 0.079 0.000 2.871 112 T HA -0.018 4.332 4.350 -0.000 0.000 0.296 112 T C 0.003 174.754 174.700 0.086 0.000 0.998 112 T CA -0.462 61.702 62.100 0.107 0.000 1.162 112 T CB 0.795 69.722 68.868 0.099 0.000 0.947 112 T HN 0.045 nan 8.240 nan 0.000 0.536 113 D N 2.796 123.250 120.400 0.090 0.000 2.325 113 D HA 0.487 5.127 4.640 -0.000 0.000 0.251 113 D C 1.169 177.509 176.300 0.068 0.000 1.196 113 D CA 1.455 55.498 54.000 0.072 0.000 0.866 113 D CB -0.193 40.646 40.800 0.065 0.000 1.101 113 D HN 1.067 nan 8.370 nan 0.000 0.476 114 G N 3.574 112.413 108.800 0.065 0.000 2.598 114 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 114 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 114 G C 0.182 175.115 174.900 0.055 0.000 1.302 114 G CA -0.311 44.825 45.100 0.060 0.000 0.903 114 G HN 0.677 nan 8.290 nan 0.000 0.575 115 R N -0.214 120.316 120.500 0.049 0.000 2.783 115 R HA 0.530 4.870 4.340 -0.000 0.000 0.276 115 R C 0.853 177.186 176.300 0.055 0.000 1.223 115 R CA 0.218 56.346 56.100 0.046 0.000 1.173 115 R CB -0.090 30.232 30.300 0.037 0.000 1.157 115 R HN 1.067 nan 8.270 nan 0.000 0.600 116 G N -0.813 108.019 108.800 0.053 0.000 2.533 116 G HA2 0.163 4.123 3.960 -0.000 0.000 0.304 116 G HA3 0.163 4.123 3.960 -0.000 0.000 0.304 116 G C -0.262 174.668 174.900 0.051 0.000 1.263 116 G CA -0.623 44.518 45.100 0.067 0.000 0.964 116 G HN 0.403 nan 8.290 nan 0.000 0.479 117 N N -0.221 118.510 118.700 0.053 0.000 2.148 117 N HA 0.018 4.758 4.740 -0.000 0.000 0.186 117 N C 0.945 176.477 175.510 0.037 0.000 1.031 117 N CA 0.662 53.735 53.050 0.038 0.000 0.848 117 N CB -0.039 38.467 38.487 0.032 0.000 1.005 117 N HN 0.470 nan 8.380 nan 0.000 0.427 118 I N 1.620 122.218 120.570 0.047 0.000 2.416 118 I HA 0.188 4.358 4.170 -0.000 0.000 0.288 118 I C 0.601 176.737 176.117 0.033 0.000 1.051 118 I CA -0.706 60.617 61.300 0.039 0.000 1.375 118 I CB 0.985 39.013 38.000 0.046 0.000 1.407 118 I HN 0.015 nan 8.210 nan 0.000 0.516 119 A N 6.619 129.453 122.820 0.023 0.000 2.448 119 A HA 0.299 4.619 4.320 -0.000 0.000 0.239 119 A C 0.975 178.566 177.584 0.012 0.000 1.080 119 A CA -0.015 52.032 52.037 0.017 0.000 0.779 119 A CB 0.424 19.431 19.000 0.013 0.000 1.026 119 A HN 0.843 nan 8.150 nan 0.000 0.499 120 L N -0.255 120.972 121.223 0.007 0.000 2.051 120 L HA 0.044 4.384 4.340 -0.000 0.000 0.202 120 L C 1.450 178.318 176.870 -0.003 0.000 1.097 120 L CA 1.259 56.098 54.840 -0.001 0.000 0.762 120 L CB -0.881 41.174 42.059 -0.006 0.000 0.913 120 L HN 0.922 nan 8.230 nan 0.000 0.447 121 D N -0.509 119.889 120.400 -0.002 0.000 4.511 121 D HA -0.332 4.308 4.640 -0.000 0.000 0.301 121 D C 1.483 177.780 176.300 -0.006 0.000 0.469 121 D CA 2.155 56.154 54.000 -0.003 0.000 1.195 121 D CB -1.520 39.280 40.800 -0.000 0.000 0.683 121 D HN 0.450 nan 8.370 nan 0.000 0.319 122 G N -0.993 107.804 108.800 -0.005 0.000 2.446 122 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 122 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 122 G C 1.525 176.418 174.900 -0.011 0.000 1.168 122 G CA 3.112 48.208 45.100 -0.007 0.000 0.771 122 G HN 0.637 nan 8.290 nan 0.000 0.551 123 T N -0.152 114.393 114.554 -0.013 0.000 2.759 123 T HA 0.052 4.402 4.350 -0.000 0.000 0.269 123 T C 2.569 177.256 174.700 -0.023 0.000 1.042 123 T CA 1.863 63.950 62.100 -0.020 0.000 1.140 123 T CB -0.519 68.334 68.868 -0.025 0.000 0.864 123 T HN 0.415 nan 8.240 nan 0.000 0.455 124 A N 2.626 125.435 122.820 -0.019 0.000 1.948 124 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 124 A C 2.436 180.009 177.584 -0.019 0.000 1.177 124 A CA 1.734 53.759 52.037 -0.020 0.000 0.636 124 A CB -0.800 18.192 19.000 -0.015 0.000 0.815 124 A HN 0.668 nan 8.150 nan 0.000 0.449 125 N N -1.093 117.597 118.700 -0.016 0.000 2.300 125 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 125 N C 1.875 177.375 175.510 -0.017 0.000 1.016 125 N CA 0.944 53.985 53.050 -0.015 0.000 0.876 125 N CB -0.163 38.317 38.487 -0.011 0.000 0.979 125 N HN 0.556 nan 8.380 nan 0.000 0.432 126 R N 1.793 122.282 120.500 -0.019 0.000 2.235 126 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 126 R C 1.875 178.160 176.300 -0.025 0.000 1.059 126 R CA 0.408 56.495 56.100 -0.021 0.000 0.997 126 R CB 0.081 30.368 30.300 -0.021 0.000 0.884 126 R HN 0.134 nan 8.270 nan 0.000 0.462 127 E N 1.381 121.564 120.200 -0.028 0.000 2.136 127 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 127 E C 1.696 178.277 176.600 -0.031 0.000 1.019 127 E CA 1.478 57.857 56.400 -0.034 0.000 0.819 127 E CB -0.220 29.459 29.700 -0.034 0.000 0.739 127 E HN 0.469 nan 8.360 nan 0.000 0.458 128 L N 0.054 121.262 121.223 -0.025 0.000 2.270 128 L HA -0.241 4.099 4.340 -0.000 0.000 0.217 128 L C 2.597 179.453 176.870 -0.023 0.000 1.107 128 L CA 1.092 55.919 54.840 -0.023 0.000 0.772 128 L CB -0.595 41.453 42.059 -0.018 0.000 0.902 128 L HN 0.139 nan 8.230 nan 0.000 0.439 129 A N -0.196 122.610 122.820 -0.024 0.000 1.968 129 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 129 A C 2.347 179.916 177.584 -0.026 0.000 1.169 129 A CA 1.494 53.517 52.037 -0.023 0.000 0.638 129 A CB -0.582 18.404 19.000 -0.022 0.000 0.812 129 A HN 0.427 nan 8.150 nan 0.000 0.446 130 G N -1.704 107.077 108.800 -0.032 0.000 2.651 130 G HA2 0.371 4.331 3.960 -0.000 0.000 0.207 130 G HA3 0.371 4.331 3.960 -0.000 0.000 0.207 130 G C 0.206 175.083 174.900 -0.038 0.000 1.131 130 G CA 0.523 45.601 45.100 -0.037 0.000 0.816 130 G HN 0.525 nan 8.290 nan 0.000 0.534 131 E N -1.547 118.630 120.200 -0.039 0.000 9.128 131 E HA -0.191 4.159 4.350 -0.000 0.000 0.466 131 E C -0.369 176.201 176.600 -0.049 0.000 1.362 131 E CA 0.410 56.787 56.400 -0.038 0.000 2.366 131 E CB -0.344 29.338 29.700 -0.030 0.000 1.025 131 E HN 0.210 nan 8.360 nan 0.000 0.333 132 Q N -3.206 116.566 119.800 -0.047 0.000 2.457 132 Q HA -0.256 4.084 4.340 -0.000 0.000 0.283 132 Q C -0.389 175.564 176.000 -0.077 0.000 1.234 132 Q CA 1.396 57.165 55.803 -0.056 0.000 0.877 132 Q CB -2.284 26.421 28.738 -0.055 0.000 1.250 132 Q HN 0.676 nan 8.270 nan 0.000 0.481 133 A N 1.265 124.042 122.820 -0.071 0.000 2.770 133 A HA 0.323 4.643 4.320 -0.000 0.000 0.292 133 A C 0.954 178.489 177.584 -0.083 0.000 1.604 133 A CA 0.617 52.603 52.037 -0.084 0.000 1.271 133 A CB -0.350 18.609 19.000 -0.069 0.000 1.075 133 A HN 0.357 nan 8.150 nan 0.000 0.573 134 T N -0.195 114.293 114.554 -0.109 0.000 2.918 134 T HA 0.490 4.840 4.350 -0.000 0.000 0.302 134 T C -0.147 174.504 174.700 -0.081 0.000 1.045 134 T CA -0.499 61.545 62.100 -0.094 0.000 1.114 134 T CB 1.130 69.928 68.868 -0.118 0.000 0.965 134 T HN 0.478 nan 8.240 nan 0.000 0.540 135 K N 2.272 122.642 120.400 -0.051 0.000 2.559 135 K HA 0.472 4.792 4.320 -0.000 0.000 0.249 135 K C -1.357 175.231 176.600 -0.019 0.000 0.958 135 K CA -0.738 55.529 56.287 -0.034 0.000 0.901 135 K CB 0.945 33.429 32.500 -0.026 0.000 1.124 135 K HN 0.545 nan 8.250 nan 0.000 0.437 136 V N 4.141 124.051 119.914 -0.007 0.000 2.372 136 V HA 0.324 4.444 4.120 -0.000 0.000 0.261 136 V C 0.472 176.566 176.094 -0.000 0.000 1.055 136 V CA -0.638 61.666 62.300 0.005 0.000 0.930 136 V CB 0.758 32.603 31.823 0.037 0.000 1.031 136 V HN 0.875 nan 8.190 nan 0.000 0.479 137 A N 6.934 129.742 122.820 -0.020 0.000 3.017 137 A HA 0.133 4.453 4.320 -0.000 0.000 0.283 137 A C 0.801 178.366 177.584 -0.031 0.000 1.892 137 A CA -0.015 52.006 52.037 -0.027 0.000 1.469 137 A CB -0.658 18.311 19.000 -0.053 0.000 0.999 137 A HN 0.709 nan 8.150 nan 0.000 0.605 138 R N 1.012 121.519 120.500 0.011 0.000 2.442 138 R HA 0.370 4.710 4.340 -0.000 0.000 0.291 138 R C 0.122 176.462 176.300 0.067 0.000 1.069 138 R CA 0.691 56.812 56.100 0.035 0.000 1.022 138 R CB 0.905 31.236 30.300 0.052 0.000 0.976 138 R HN 0.712 nan 8.270 nan 0.000 0.443 139 A N 5.072 127.961 122.820 0.115 0.000 3.464 139 A HA 0.145 4.465 4.320 -0.000 0.000 0.243 139 A C 0.812 178.527 177.584 0.218 0.000 1.100 139 A CA -0.530 51.618 52.037 0.186 0.000 0.957 139 A CB 0.065 19.241 19.000 0.294 0.000 1.340 139 A HN 0.499 nan 8.150 nan 0.000 0.645 140 I N -0.064 120.594 120.570 0.146 0.000 2.036 140 I HA -0.158 4.012 4.170 -0.000 0.000 0.231 140 I C 2.494 178.682 176.117 0.117 0.000 1.044 140 I CA 1.618 63.005 61.300 0.144 0.000 1.315 140 I CB -1.078 36.986 38.000 0.106 0.000 1.051 140 I HN 0.642 nan 8.210 nan 0.000 0.391 141 R N 1.347 121.896 120.500 0.081 0.000 2.152 141 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 141 R C 1.880 178.199 176.300 0.033 0.000 1.117 141 R CA 1.310 57.441 56.100 0.051 0.000 0.981 141 R CB -0.690 29.634 30.300 0.039 0.000 0.870 141 R HN 0.434 nan 8.270 nan 0.000 0.451 142 A N -0.787 122.062 122.820 0.048 0.000 2.255 142 A HA 0.039 4.359 4.320 -0.000 0.000 0.206 142 A C 1.578 179.140 177.584 -0.037 0.000 1.193 142 A CA 0.906 52.959 52.037 0.027 0.000 0.794 142 A CB -0.316 18.722 19.000 0.064 0.000 0.794 142 A HN 0.317 nan 8.150 nan 0.000 0.481 143 S N -0.728 114.936 115.700 -0.059 0.000 2.470 143 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 143 S C 1.918 176.426 174.600 -0.152 0.000 1.006 143 S CA 0.766 58.845 58.200 -0.202 0.000 0.934 143 S CB 0.031 63.165 63.200 -0.109 0.000 0.778 143 S HN 0.723 nan 8.310 nan 0.000 0.517 144 G N 2.726 111.476 108.800 -0.082 0.000 2.473 144 G HA2 0.055 4.015 3.960 -0.000 0.000 0.212 144 G HA3 0.055 4.015 3.960 -0.000 0.000 0.212 144 G C 0.699 175.564 174.900 -0.058 0.000 1.211 144 G CA 0.120 45.179 45.100 -0.067 0.000 0.813 144 G HN 0.437 nan 8.290 nan 0.000 0.541 145 M N 1.055 120.631 119.600 -0.041 0.000 2.211 145 M HA 0.437 4.917 4.480 -0.000 0.000 0.356 145 M C -3.013 173.267 176.300 -0.033 0.000 1.216 145 M CA -2.577 52.705 55.300 -0.030 0.000 1.134 145 M CB 0.712 33.303 32.600 -0.015 0.000 1.564 145 M HN -0.237 nan 8.290 nan 0.000 0.463 146 P HA 0.114 nan 4.420 nan 0.000 0.258 146 P C 0.426 177.724 177.300 -0.003 0.000 1.214 146 P CA 0.299 63.387 63.100 -0.020 0.000 0.872 146 P CB 0.118 31.810 31.700 -0.013 0.000 0.890 147 A N 3.995 126.818 122.820 0.004 0.000 1.849 147 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 147 A C 1.809 179.411 177.584 0.030 0.000 1.202 147 A CA 2.338 54.392 52.037 0.029 0.000 0.629 147 A CB -1.211 17.827 19.000 0.063 0.000 0.834 147 A HN 0.357 nan 8.150 nan 0.000 0.447 148 V N -1.066 118.869 119.914 0.035 0.000 0.647 148 V HA -0.483 3.637 4.120 -0.000 0.000 0.092 148 V C 1.994 178.105 176.094 0.029 0.000 1.352 148 V CA 2.705 65.023 62.300 0.030 0.000 3.237 148 V CB -1.646 30.189 31.823 0.019 0.000 0.480 148 V HN 0.609 nan 8.190 nan 0.000 0.479 149 I N 0.004 120.589 120.570 0.024 0.000 2.208 149 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 149 I C 2.262 178.395 176.117 0.028 0.000 1.097 149 I CA 2.421 63.735 61.300 0.023 0.000 1.363 149 I CB -0.346 37.665 38.000 0.019 0.000 1.051 149 I HN 0.476 nan 8.210 nan 0.000 0.413 150 I N 1.025 121.615 120.570 0.034 0.000 2.163 150 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 150 I C 2.022 178.164 176.117 0.042 0.000 1.085 150 I CA 1.842 63.166 61.300 0.041 0.000 1.347 150 I CB -0.671 37.360 38.000 0.052 0.000 1.044 150 I HN 0.241 nan 8.210 nan 0.000 0.408 151 D N 0.483 120.912 120.400 0.048 0.000 2.123 151 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 151 D C 2.076 178.393 176.300 0.028 0.000 0.992 151 D CA 1.791 55.818 54.000 0.043 0.000 0.833 151 D CB -0.358 40.473 40.800 0.052 0.000 0.954 151 D HN 0.249 nan 8.370 nan 0.000 0.455 152 T N -0.313 114.256 114.554 0.026 0.000 2.915 152 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 152 T C 1.889 176.599 174.700 0.016 0.000 1.071 152 T CA 1.115 63.226 62.100 0.019 0.000 1.132 152 T CB -0.162 68.716 68.868 0.017 0.000 0.878 152 T HN 0.228 nan 8.240 nan 0.000 0.479 153 A N 0.912 123.744 122.820 0.020 0.000 2.030 153 A HA 0.175 4.495 4.320 -0.000 0.000 0.215 153 A C 2.179 179.773 177.584 0.016 0.000 1.164 153 A CA 0.572 52.620 52.037 0.018 0.000 0.697 153 A CB -0.259 18.754 19.000 0.023 0.000 0.827 153 A HN 0.277 nan 8.150 nan 0.000 0.457 154 M N -0.466 119.145 119.600 0.018 0.000 2.236 154 M HA 0.039 4.519 4.480 -0.000 0.000 0.266 154 M C 2.072 178.375 176.300 0.005 0.000 1.070 154 M CA 1.016 56.324 55.300 0.013 0.000 1.137 154 M CB -1.126 31.483 32.600 0.016 0.000 1.378 154 M HN 0.392 nan 8.290 nan 0.000 0.426 155 R N 0.485 120.989 120.500 0.006 0.000 2.080 155 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 155 R C -0.988 175.311 176.300 -0.002 0.000 1.137 155 R CA 1.273 57.373 56.100 0.001 0.000 0.943 155 R CB -1.794 28.508 30.300 0.004 0.000 0.846 155 R HN 0.294 nan 8.270 nan 0.000 0.431 156 P HA 0.043 nan 4.420 nan 0.000 0.228 156 P C -0.837 176.459 177.300 -0.008 0.000 1.748 156 P CA 0.702 63.800 63.100 -0.004 0.000 0.909 156 P CB -0.242 31.458 31.700 -0.001 0.000 1.882 157 N N 0.031 118.724 118.700 -0.012 0.000 2.646 157 N HA 0.138 4.878 4.740 -0.000 0.000 0.214 157 N C -1.669 173.826 175.510 -0.025 0.000 1.042 157 N CA -0.159 52.880 53.050 -0.018 0.000 0.925 157 N CB -0.640 37.835 38.487 -0.019 0.000 1.383 157 N HN 0.286 nan 8.380 nan 0.000 0.439 158 P HA 0.145 nan 4.420 nan 0.000 0.272 158 P C -0.388 176.897 177.300 -0.025 0.000 1.240 158 P CA 0.028 63.110 63.100 -0.030 0.000 0.791 158 P CB 0.956 32.639 31.700 -0.028 0.000 0.978 159 A N 1.726 124.530 122.820 -0.027 0.000 3.364 159 A HA 0.266 4.586 4.320 -0.000 0.000 0.157 159 A C 0.161 177.734 177.584 -0.018 0.000 1.964 159 A CA -0.219 51.805 52.037 -0.022 0.000 1.162 159 A CB -1.055 17.931 19.000 -0.024 0.000 1.836 159 A HN 0.495 nan 8.150 nan 0.000 0.802 160 L N 0.426 121.639 121.223 -0.017 0.000 2.540 160 L HA 0.187 4.527 4.340 -0.000 0.000 0.276 160 L C -0.463 176.399 176.870 -0.014 0.000 1.212 160 L CA 0.129 54.961 54.840 -0.014 0.000 0.893 160 L CB 0.157 42.208 42.059 -0.013 0.000 1.138 160 L HN 0.449 nan 8.230 nan 0.000 0.491 161 V N 2.610 122.517 119.914 -0.012 0.000 5.673 161 V HA -0.232 3.888 4.120 -0.000 0.000 0.301 161 V C 1.174 177.260 176.094 -0.013 0.000 0.635 161 V CA 0.985 63.278 62.300 -0.011 0.000 1.074 161 V CB -1.447 30.370 31.823 -0.011 0.000 1.240 161 V HN 1.080 nan 8.190 nan 0.000 0.467 162 D N 2.830 123.222 120.400 -0.012 0.000 2.091 162 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 162 D C 1.833 178.126 176.300 -0.012 0.000 0.980 162 D CA 1.683 55.675 54.000 -0.013 0.000 0.831 162 D CB 0.104 40.898 40.800 -0.011 0.000 0.987 162 D HN 0.594 nan 8.370 nan 0.000 0.460 163 L N 0.959 122.177 121.223 -0.009 0.000 2.051 163 L HA -0.206 4.134 4.340 -0.000 0.000 0.214 163 L C 2.790 179.655 176.870 -0.008 0.000 1.076 163 L CA 1.695 56.530 54.840 -0.007 0.000 0.758 163 L CB -0.707 41.349 42.059 -0.004 0.000 0.890 163 L HN 0.099 nan 8.230 nan 0.000 0.433 164 A N -0.452 122.363 122.820 -0.009 0.000 2.248 164 A HA -0.085 4.235 4.320 -0.000 0.000 0.210 164 A C 2.054 179.630 177.584 -0.013 0.000 1.174 164 A CA 1.011 53.043 52.037 -0.010 0.000 0.750 164 A CB -0.347 18.647 19.000 -0.010 0.000 0.780 164 A HN 0.454 nan 8.150 nan 0.000 0.478 165 R N -0.685 119.805 120.500 -0.017 0.000 2.531 165 R HA 0.084 4.424 4.340 -0.000 0.000 0.316 165 R C -0.411 175.877 176.300 -0.021 0.000 0.955 165 R CA 0.617 56.703 56.100 -0.023 0.000 1.120 165 R CB 0.568 30.849 30.300 -0.032 0.000 1.361 165 R HN 0.449 nan 8.270 nan 0.000 0.534 166 T N -0.411 114.133 114.554 -0.016 0.000 2.753 166 T HA 0.568 4.918 4.350 -0.000 0.000 0.297 166 T C 0.057 174.748 174.700 -0.016 0.000 0.981 166 T CA -0.583 61.507 62.100 -0.016 0.000 0.956 166 T CB 1.332 70.191 68.868 -0.014 0.000 0.936 166 T HN -0.192 nan 8.240 nan 0.000 0.463 167 M N 2.817 122.406 119.600 -0.019 0.000 2.395 167 M HA 0.419 4.899 4.480 -0.000 0.000 0.307 167 M C -0.367 175.905 176.300 -0.047 0.000 1.091 167 M CA -0.946 54.341 55.300 -0.022 0.000 0.919 167 M CB 1.821 34.418 32.600 -0.006 0.000 1.662 167 M HN 0.778 nan 8.290 nan 0.000 0.440 168 D N 2.224 122.577 120.400 -0.078 0.000 2.368 168 D HA 0.518 5.158 4.640 -0.000 0.000 0.240 168 D C -0.421 175.791 176.300 -0.146 0.000 1.169 168 D CA 0.208 54.106 54.000 -0.169 0.000 0.906 168 D CB 0.934 41.591 40.800 -0.238 0.000 1.187 168 D HN 0.732 nan 8.370 nan 0.000 0.435 169 A N 2.386 125.081 122.820 -0.210 0.000 3.464 169 A HA 0.186 4.506 4.320 -0.000 0.000 0.243 169 A C -0.192 177.377 177.584 -0.025 0.000 1.100 169 A CA -0.561 51.426 52.037 -0.082 0.000 0.957 169 A CB -0.180 18.806 19.000 -0.023 0.000 1.340 169 A HN 0.612 nan 8.150 nan 0.000 0.645 170 H N 0.112 119.224 119.070 0.071 0.000 2.576 170 H HA 0.040 4.596 4.556 -0.000 0.000 0.311 170 H C 0.209 175.628 175.328 0.153 0.000 1.037 170 H CA 1.242 57.347 56.048 0.095 0.000 1.272 170 H CB -0.487 29.329 29.762 0.090 0.000 1.497 170 H HN 0.535 nan 8.280 nan 0.000 0.642 171 Y N 2.560 122.962 120.300 0.170 0.000 2.496 171 Y HA 0.033 4.583 4.550 -0.000 0.000 0.334 171 Y C 1.529 177.466 175.900 0.062 0.000 1.080 171 Y CA -0.767 57.385 58.100 0.086 0.000 1.355 171 Y CB -0.341 38.157 38.460 0.064 0.000 1.193 171 Y HN 0.197 nan 8.280 nan 0.000 0.523 172 I N 4.333 124.797 120.570 -0.177 0.000 2.367 172 I HA -0.402 3.768 4.170 -0.000 0.000 0.256 172 I C 2.157 178.085 176.117 -0.314 0.000 1.132 172 I CA 1.513 62.678 61.300 -0.225 0.000 1.397 172 I CB -0.669 37.216 38.000 -0.192 0.000 1.074 172 I HN 0.728 nan 8.210 nan 0.000 0.435 173 A N 1.432 123.895 122.820 -0.595 0.000 1.930 173 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 173 A C 2.329 179.830 177.584 -0.137 0.000 1.175 173 A CA 1.159 52.976 52.037 -0.366 0.000 0.627 173 A CB -0.627 18.122 19.000 -0.419 0.000 0.815 173 A HN 0.402 nan 8.150 nan 0.000 0.443 174 L N -0.601 120.584 121.223 -0.062 0.000 2.012 174 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 174 L C -0.419 176.448 176.870 -0.005 0.000 1.073 174 L CA 1.511 56.357 54.840 0.010 0.000 0.748 174 L CB -1.747 40.352 42.059 0.066 0.000 0.891 174 L HN 0.196 nan 8.230 nan 0.000 0.431 175 P HA -0.241 nan 4.420 nan 0.000 0.218 175 P C 1.264 178.562 177.300 -0.003 0.000 1.147 175 P CA 1.496 64.591 63.100 -0.007 0.000 0.827 175 P CB -0.218 31.474 31.700 -0.013 0.000 0.778 176 R N -0.609 119.879 120.500 -0.019 0.000 2.096 176 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 176 R C 2.052 178.358 176.300 0.010 0.000 1.127 176 R CA 1.741 57.832 56.100 -0.015 0.000 0.968 176 R CB -1.400 28.878 30.300 -0.037 0.000 0.861 176 R HN 0.070 nan 8.270 nan 0.000 0.440 177 A N 1.592 124.420 122.820 0.012 0.000 1.872 177 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 177 A C 2.389 180.003 177.584 0.051 0.000 1.187 177 A CA 1.702 53.757 52.037 0.029 0.000 0.614 177 A CB -0.957 18.056 19.000 0.021 0.000 0.826 177 A HN 0.629 nan 8.150 nan 0.000 0.442 178 T N -1.718 112.858 114.554 0.037 0.000 2.867 178 T HA 0.083 4.433 4.350 -0.000 0.000 0.268 178 T C 1.947 176.677 174.700 0.050 0.000 1.057 178 T CA 1.491 63.614 62.100 0.037 0.000 1.136 178 T CB -0.581 68.300 68.868 0.021 0.000 0.874 178 T HN 0.528 nan 8.240 nan 0.000 0.466 179 A N 1.880 124.734 122.820 0.057 0.000 1.851 179 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 179 A C 2.233 179.866 177.584 0.081 0.000 1.195 179 A CA 2.146 54.225 52.037 0.069 0.000 0.622 179 A CB -1.468 17.560 19.000 0.047 0.000 0.831 179 A HN 0.688 nan 8.150 nan 0.000 0.444 180 H N -0.088 118.981 119.070 -0.001 0.000 2.518 180 H HA -0.008 4.548 4.556 0.000 0.000 0.289 180 H C 1.839 177.171 175.328 0.006 0.000 1.051 180 H CA 1.787 57.832 56.048 -0.005 0.000 1.280 180 H CB -0.003 29.749 29.762 -0.017 0.000 1.380 180 H HN 0.535 nan 8.280 nan 0.000 0.566 181 K N -0.624 119.795 120.400 0.031 0.000 2.076 181 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 181 K C 2.061 178.642 176.600 -0.032 0.000 1.051 181 K CA 1.361 57.645 56.287 -0.005 0.000 0.949 181 K CB 0.059 32.575 32.500 0.026 0.000 0.726 181 K HN 0.325 nan 8.250 nan 0.000 0.443 182 M N 0.766 120.363 119.600 -0.006 0.000 2.229 182 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 182 M C 2.417 178.711 176.300 -0.009 0.000 1.063 182 M CA 1.224 56.526 55.300 0.005 0.000 1.114 182 M CB -0.448 32.177 32.600 0.041 0.000 1.387 182 M HN 0.196 nan 8.290 nan 0.000 0.420 183 A N 1.189 123.983 122.820 -0.043 0.000 1.881 183 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 183 A C 1.636 179.183 177.584 -0.062 0.000 1.215 183 A CA 2.680 54.678 52.037 -0.065 0.000 0.648 183 A CB -1.237 17.646 19.000 -0.196 0.000 0.832 183 A HN 0.464 nan 8.150 nan 0.000 0.455 184 D N -0.902 119.435 120.400 -0.104 0.000 2.158 184 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 184 D C 1.878 178.169 176.300 -0.016 0.000 0.995 184 D CA 1.476 55.443 54.000 -0.054 0.000 0.846 184 D CB -0.141 40.622 40.800 -0.061 0.000 0.941 184 D HN 0.250 nan 8.370 nan 0.000 0.456 185 V N 0.426 120.330 119.914 -0.017 0.000 2.307 185 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 185 V C 2.404 178.498 176.094 -0.000 0.000 1.045 185 V CA 1.143 63.439 62.300 -0.007 0.000 1.024 185 V CB -0.552 31.266 31.823 -0.009 0.000 0.651 185 V HN 0.264 nan 8.190 nan 0.000 0.449 186 L N 0.720 121.946 121.223 0.005 0.000 2.043 186 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 186 L C 2.625 179.508 176.870 0.022 0.000 1.075 186 L CA 1.995 56.842 54.840 0.013 0.000 0.752 186 L CB -1.205 40.876 42.059 0.037 0.000 0.891 186 L HN 0.490 nan 8.230 nan 0.000 0.432 187 G N -0.810 108.011 108.800 0.035 0.000 2.403 187 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 187 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 187 G C 1.662 176.577 174.900 0.026 0.000 1.154 187 G CA 0.611 45.740 45.100 0.048 0.000 0.784 187 G HN 0.461 nan 8.290 nan 0.000 0.538 188 A N 0.490 123.321 122.820 0.017 0.000 2.168 188 A HA 0.593 4.913 4.320 -0.000 0.000 0.215 188 A C 1.737 179.322 177.584 0.001 0.000 1.152 188 A CA 0.902 52.943 52.037 0.007 0.000 0.716 188 A CB -0.400 18.603 19.000 0.006 0.000 0.794 188 A HN 0.816 nan 8.150 nan 0.000 0.465 189 A N 0.348 123.168 122.820 -0.000 0.000 2.507 189 A HA 0.447 4.767 4.320 -0.000 0.000 0.281 189 A C 0.075 177.655 177.584 -0.007 0.000 1.154 189 A CA 0.411 52.445 52.037 -0.006 0.000 0.828 189 A CB -0.760 18.234 19.000 -0.010 0.000 1.069 189 A HN 0.479 nan 8.150 nan 0.000 0.522 190 L N 2.827 124.046 121.223 -0.008 0.000 2.625 190 L HA 0.235 4.575 4.340 -0.000 0.000 0.255 190 L C 0.591 177.455 176.870 -0.009 0.000 1.493 190 L CA 0.039 54.873 54.840 -0.009 0.000 0.796 190 L CB 0.528 42.582 42.059 -0.009 0.000 1.064 190 L HN 0.819 nan 8.230 nan 0.000 0.516 191 E N 0.809 121.003 120.200 -0.011 0.000 2.251 191 E HA 0.326 4.676 4.350 -0.000 0.000 0.194 191 E C 0.707 177.300 176.600 -0.011 0.000 0.964 191 E CA 0.471 56.865 56.400 -0.011 0.000 0.868 191 E CB 0.826 30.519 29.700 -0.012 0.000 0.828 191 E HN 0.550 nan 8.360 nan 0.000 0.481 192 A N 0.000 122.813 122.820 -0.011 0.000 2.254 192 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 192 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 192 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486