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 1phq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQKVVSIGD INVANDLPFV LFGGMNVLES RDLAMRICEH YVTVTQKLGI DATA SEQUENCE PYVFKASFDK ANRSSIHSYR GPGLEEGMKI FQELKQTFGV KIITDVHEPS DATA SEQUENCE QAQPVADVVD VIQLPAFLAR QTDLVEAMAK TGAVINVKKP QFVSPGQMGN DATA SEQUENCE IVDKFKEGGN EKVILCDRGA NFGYDNLVVD MLGFSIMKKV SGNSPVIFDV DATA SEQUENCE THALQXXXXX XXXXXXXRAQ VAELARAGMA VGLAGLFIEA HPDPEHAKCD DATA SEQUENCE GPSALPLAKL EPFLKQMKAI DDLVKGFEEL DTSK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 K N 2.192 122.596 120.400 0.007 0.000 2.211 2 K HA 0.793 5.115 4.320 0.004 0.000 0.237 2 K C -0.696 175.909 176.600 0.008 0.000 1.002 2 K CA -1.017 55.275 56.287 0.008 0.000 0.885 2 K CB 1.405 33.909 32.500 0.007 0.000 1.136 2 K HN 0.507 nan 8.250 nan 0.000 0.448 3 Q N 1.145 120.951 119.800 0.010 0.000 2.260 3 Q HA 0.206 4.548 4.340 0.004 0.000 0.238 3 Q C -0.721 175.284 176.000 0.008 0.000 0.948 3 Q CA -0.328 55.481 55.803 0.010 0.000 0.895 3 Q CB 1.547 30.294 28.738 0.014 0.000 1.218 3 Q HN 0.610 nan 8.270 nan 0.000 0.470 4 K N -0.152 120.251 120.400 0.006 0.000 2.095 4 K HA 0.551 4.873 4.320 0.004 0.000 0.252 4 K C -1.118 175.486 176.600 0.007 0.000 0.977 4 K CA -0.568 55.722 56.287 0.004 0.000 0.900 4 K CB 1.119 33.619 32.500 -0.000 0.000 1.060 4 K HN 0.297 nan 8.250 nan 0.000 0.449 5 V N 3.129 123.046 119.914 0.006 0.000 2.531 5 V HA 0.264 4.386 4.120 0.004 0.000 0.301 5 V C -0.538 175.559 176.094 0.006 0.000 1.034 5 V CA -0.753 61.552 62.300 0.009 0.000 0.865 5 V CB 1.754 33.582 31.823 0.007 0.000 0.995 5 V HN 0.638 nan 8.190 nan 0.000 0.424 6 V N 3.568 123.489 119.914 0.010 0.000 2.759 6 V HA 0.128 4.251 4.120 0.004 0.000 0.342 6 V C 0.773 176.876 176.094 0.014 0.000 1.228 6 V CA -0.312 61.992 62.300 0.005 0.000 1.302 6 V CB 0.730 32.550 31.823 -0.004 0.000 1.496 6 V HN 0.991 nan 8.190 nan 0.000 0.628 7 S N 0.930 116.636 115.700 0.010 0.000 2.563 7 S HA 0.297 4.770 4.470 0.004 0.000 0.294 7 S C -0.441 174.157 174.600 -0.003 0.000 1.279 7 S CA 0.040 58.241 58.200 0.003 0.000 1.069 7 S CB 0.330 63.528 63.200 -0.003 0.000 0.828 7 S HN 0.266 nan 8.310 nan 0.000 0.497 8 I N 4.062 124.623 120.570 -0.013 0.000 2.330 8 I HA 0.574 4.746 4.170 0.004 0.000 0.286 8 I C 1.177 177.275 176.117 -0.030 0.000 1.025 8 I CA 0.813 62.100 61.300 -0.021 0.000 1.197 8 I CB 0.365 38.345 38.000 -0.034 0.000 1.358 8 I HN 1.153 nan 8.210 nan 0.000 0.467 9 G N 5.547 114.335 108.800 -0.019 0.000 2.574 9 G HA2 -0.331 3.631 3.960 0.004 0.000 0.286 9 G HA3 -0.331 3.631 3.960 0.004 0.000 0.286 9 G C 0.706 175.594 174.900 -0.020 0.000 1.212 9 G CA 0.438 45.527 45.100 -0.018 0.000 0.979 9 G HN 0.767 nan 8.290 nan 0.000 0.557 10 D N 1.005 121.391 120.400 -0.023 0.000 2.371 10 D HA 0.052 4.694 4.640 0.004 0.000 0.234 10 D C 1.123 177.402 176.300 -0.034 0.000 1.049 10 D CA 0.648 54.634 54.000 -0.024 0.000 0.907 10 D CB -0.286 40.502 40.800 -0.020 0.000 0.891 10 D HN 0.658 nan 8.370 nan 0.000 0.531 11 I N 0.289 120.833 120.570 -0.044 0.000 2.377 11 I HA 0.262 4.434 4.170 0.004 0.000 0.293 11 I C -0.418 175.675 176.117 -0.040 0.000 0.987 11 I CA -0.972 60.293 61.300 -0.059 0.000 1.185 11 I CB 1.333 39.272 38.000 -0.103 0.000 1.341 11 I HN -0.311 nan 8.210 nan 0.000 0.455 12 N N 4.933 123.614 118.700 -0.032 0.000 2.476 12 N HA 0.363 5.105 4.740 0.004 0.000 0.257 12 N C -0.901 174.614 175.510 0.009 0.000 0.970 12 N CA -0.306 52.738 53.050 -0.009 0.000 0.938 12 N CB 1.946 40.428 38.487 -0.009 0.000 1.144 12 N HN 0.286 nan 8.380 nan 0.000 0.500 13 V N 1.459 121.395 119.914 0.037 0.000 2.348 13 V HA 0.849 4.972 4.120 0.004 0.000 0.270 13 V C 0.050 176.182 176.094 0.063 0.000 1.037 13 V CA -0.621 61.731 62.300 0.086 0.000 0.872 13 V CB 0.368 32.290 31.823 0.164 0.000 1.002 13 V HN 0.735 nan 8.190 nan 0.000 0.464 14 A N 3.359 126.215 122.820 0.060 0.000 2.577 14 A HA 0.458 4.780 4.320 0.004 0.000 0.297 14 A C 0.430 178.040 177.584 0.043 0.000 1.060 14 A CA -0.659 51.402 52.037 0.040 0.000 0.697 14 A CB 0.835 19.851 19.000 0.026 0.000 1.281 14 A HN 0.705 nan 8.150 nan 0.000 0.402 15 N N 0.553 119.272 118.700 0.031 0.000 2.247 15 N HA -0.248 4.495 4.740 0.004 0.000 0.189 15 N C 0.684 176.215 175.510 0.034 0.000 1.009 15 N CA 1.757 54.823 53.050 0.028 0.000 0.872 15 N CB 0.068 38.565 38.487 0.016 0.000 0.980 15 N HN 0.803 nan 8.380 nan 0.000 0.436 16 D N -0.432 119.988 120.400 0.033 0.000 2.389 16 D HA 0.048 4.690 4.640 0.004 0.000 0.206 16 D C 0.261 176.580 176.300 0.033 0.000 1.055 16 D CA -0.029 53.991 54.000 0.034 0.000 0.856 16 D CB -0.070 40.747 40.800 0.028 0.000 0.957 16 D HN 0.021 nan 8.370 nan 0.000 0.509 17 L N 0.497 121.740 121.223 0.033 0.000 2.454 17 L HA 0.417 4.759 4.340 0.004 0.000 0.256 17 L C -2.057 174.838 176.870 0.041 0.000 1.136 17 L CA -2.015 52.840 54.840 0.026 0.000 0.804 17 L CB 0.252 42.322 42.059 0.019 0.000 1.181 17 L HN -0.259 nan 8.230 nan 0.000 0.469 18 P HA -0.045 nan 4.420 nan 0.000 0.269 18 P C -0.917 176.427 177.300 0.074 0.000 1.211 18 P CA -0.052 63.065 63.100 0.028 0.000 0.781 18 P CB 0.199 31.874 31.700 -0.041 0.000 0.877 19 F N 1.781 121.735 119.950 0.008 0.000 2.471 19 F HA 0.382 4.911 4.527 0.004 0.000 0.353 19 F C -0.745 175.078 175.800 0.037 0.000 1.113 19 F CA -0.614 57.404 58.000 0.031 0.000 1.262 19 F CB 0.395 39.409 39.000 0.023 0.000 1.146 19 F HN -0.062 nan 8.300 nan 0.000 0.578 20 V N 7.035 127.112 119.914 0.272 0.000 2.370 20 V HA 0.251 4.373 4.120 0.004 0.000 0.283 20 V C -0.282 176.008 176.094 0.326 0.000 1.023 20 V CA -0.828 61.479 62.300 0.011 0.000 0.857 20 V CB 1.259 33.068 31.823 -0.023 0.000 0.985 20 V HN 0.845 nan 8.190 nan 0.000 0.443 21 L N 5.580 126.863 121.223 0.100 0.000 2.313 21 L HA 0.420 4.763 4.340 0.004 0.000 0.282 21 L C -0.223 176.584 176.870 -0.105 0.000 1.092 21 L CA 0.327 55.383 54.840 0.360 0.000 0.831 21 L CB 0.319 42.596 42.059 0.363 0.000 1.159 21 L HN 0.566 nan 8.230 nan 0.000 0.442 22 F N 4.544 124.387 119.950 -0.178 0.000 2.916 22 F HA 0.392 4.921 4.527 0.004 0.000 0.294 22 F C 1.394 176.776 175.800 -0.696 0.000 1.189 22 F CA -0.478 57.271 58.000 -0.417 0.000 1.369 22 F CB -0.647 38.225 39.000 -0.214 0.000 0.961 22 F HN 0.584 nan 8.300 nan 0.000 0.508 23 G N 0.005 108.508 108.800 -0.496 0.000 2.379 23 G HA2 0.421 4.384 3.960 0.004 0.000 0.287 23 G HA3 0.421 4.384 3.960 0.004 0.000 0.287 23 G C 0.685 175.165 174.900 -0.700 0.000 1.422 23 G CA 0.427 45.163 45.100 -0.607 0.000 1.081 23 G HN 0.743 nan 8.290 nan 0.000 0.569 24 G N -1.399 107.138 108.800 -0.438 0.000 2.204 24 G HA2 0.404 4.366 3.960 0.004 0.000 0.153 24 G HA3 0.404 4.366 3.960 0.004 0.000 0.153 24 G C -0.372 174.531 174.900 0.005 0.000 1.295 24 G CA 0.351 45.288 45.100 -0.271 0.000 1.257 24 G HN 1.656 nan 8.290 nan 0.000 0.495 25 M N -0.360 119.105 119.600 -0.224 0.000 2.569 25 M HA 0.633 5.115 4.480 0.004 0.000 0.279 25 M C 0.232 176.519 176.300 -0.022 0.000 1.253 25 M CA -0.823 54.470 55.300 -0.012 0.000 0.867 25 M CB 1.984 34.649 32.600 0.107 0.000 1.727 25 M HN 0.583 nan 8.290 nan 0.000 0.467 26 N N 1.175 119.913 118.700 0.063 0.000 2.119 26 N HA 0.073 4.816 4.740 0.004 0.000 0.190 26 N C -0.259 175.309 175.510 0.098 0.000 1.068 26 N CA 1.282 54.379 53.050 0.078 0.000 0.872 26 N CB 0.145 38.682 38.487 0.083 0.000 1.053 26 N HN 0.546 nan 8.380 nan 0.000 0.447 27 V N 1.528 121.519 119.914 0.129 0.000 2.716 27 V HA 0.295 4.418 4.120 0.004 0.000 0.304 27 V C 0.441 176.653 176.094 0.197 0.000 1.053 27 V CA -0.552 61.830 62.300 0.135 0.000 0.984 27 V CB 1.731 33.630 31.823 0.127 0.000 1.021 27 V HN 0.232 nan 8.190 nan 0.000 0.467 28 L N 3.294 124.641 121.223 0.206 0.000 2.401 28 L HA 0.229 4.571 4.340 0.004 0.000 0.283 28 L C 1.308 178.354 176.870 0.292 0.000 1.151 28 L CA 0.173 55.150 54.840 0.228 0.000 0.942 28 L CB 0.164 42.325 42.059 0.170 0.000 1.283 28 L HN 0.778 nan 8.230 nan 0.000 0.442 29 E N 1.163 121.518 120.200 0.258 0.000 2.046 29 E HA -0.051 4.302 4.350 0.004 0.000 0.190 29 E C 0.080 176.745 176.600 0.110 0.000 0.982 29 E CA 0.926 57.447 56.400 0.202 0.000 0.800 29 E CB 0.252 30.046 29.700 0.155 0.000 0.756 29 E HN 0.656 nan 8.360 nan 0.000 0.449 30 S N -0.932 114.830 115.700 0.103 0.000 2.604 30 S HA 0.229 4.702 4.470 0.004 0.000 0.296 30 S C 0.108 174.749 174.600 0.068 0.000 1.097 30 S CA -0.907 57.332 58.200 0.066 0.000 0.883 30 S CB 1.349 64.567 63.200 0.031 0.000 1.081 30 S HN 0.195 nan 8.310 nan 0.000 0.448 31 R N 1.770 122.305 120.500 0.057 0.000 2.119 31 R HA -0.133 4.209 4.340 0.004 0.000 0.246 31 R C 1.045 177.379 176.300 0.057 0.000 1.146 31 R CA 2.138 58.275 56.100 0.061 0.000 0.962 31 R CB -1.334 28.993 30.300 0.046 0.000 0.863 31 R HN 0.629 nan 8.270 nan 0.000 0.442 32 D N 0.332 120.756 120.400 0.040 0.000 2.149 32 D HA -0.171 4.471 4.640 0.004 0.000 0.194 32 D C 1.789 178.107 176.300 0.030 0.000 1.001 32 D CA 1.751 55.770 54.000 0.031 0.000 0.849 32 D CB -0.165 40.647 40.800 0.019 0.000 0.939 32 D HN 0.274 nan 8.370 nan 0.000 0.449 33 L N 0.599 121.841 121.223 0.032 0.000 2.062 33 L HA 0.117 4.459 4.340 0.004 0.000 0.202 33 L C 2.190 179.082 176.870 0.037 0.000 1.079 33 L CA 1.771 56.622 54.840 0.018 0.000 0.755 33 L CB -1.046 41.022 42.059 0.015 0.000 0.913 33 L HN -0.032 nan 8.230 nan 0.000 0.445 34 A N 0.533 123.404 122.820 0.085 0.000 1.891 34 A HA -0.392 3.930 4.320 0.004 0.000 0.221 34 A C 2.266 179.890 177.584 0.066 0.000 1.394 34 A CA 3.342 55.470 52.037 0.151 0.000 0.730 34 A CB -1.161 17.954 19.000 0.192 0.000 0.845 34 A HN 0.617 nan 8.150 nan 0.000 0.471 35 M N -1.498 118.125 119.600 0.039 0.000 2.147 35 M HA -0.313 4.169 4.480 0.004 0.000 0.253 35 M C 2.407 178.669 176.300 -0.064 0.000 1.075 35 M CA 2.562 57.867 55.300 0.009 0.000 1.085 35 M CB -0.753 31.945 32.600 0.165 0.000 1.305 35 M HN 0.629 nan 8.290 nan 0.000 0.409 36 R N 0.869 121.364 120.500 -0.007 0.000 2.117 36 R HA -0.171 4.171 4.340 0.004 0.000 0.243 36 R C 1.906 178.172 176.300 -0.058 0.000 1.143 36 R CA 1.680 57.762 56.100 -0.029 0.000 0.968 36 R CB -0.331 29.957 30.300 -0.020 0.000 0.863 36 R HN 0.431 nan 8.270 nan 0.000 0.444 37 I N -0.200 120.355 120.570 -0.025 0.000 2.163 37 I HA -0.308 3.864 4.170 0.004 0.000 0.240 37 I C 2.652 178.792 176.117 0.038 0.000 1.081 37 I CA 1.005 62.324 61.300 0.032 0.000 1.353 37 I CB -0.400 37.694 38.000 0.158 0.000 1.054 37 I HN 0.383 nan 8.210 nan 0.000 0.407 38 C N 1.057 120.292 119.300 -0.108 0.000 2.422 38 C HA -0.135 4.327 4.460 0.004 0.000 0.286 38 C C 2.708 177.357 174.990 -0.568 0.000 1.412 38 C CA 0.913 59.681 59.018 -0.417 0.000 1.786 38 C CB -1.135 25.987 27.740 -1.030 0.000 1.835 38 C HN 0.434 nan 8.230 nan 0.000 0.533 39 E N -0.146 119.783 120.200 -0.451 0.000 2.046 39 E HA -0.158 4.194 4.350 0.004 0.000 0.190 39 E C 1.941 178.454 176.600 -0.145 0.000 0.982 39 E CA 1.363 57.546 56.400 -0.362 0.000 0.800 39 E CB -0.711 28.892 29.700 -0.163 0.000 0.756 39 E HN 0.870 nan 8.360 nan 0.000 0.449 40 H N -1.403 117.542 119.070 -0.208 0.000 2.326 40 H HA -0.155 4.403 4.556 0.004 0.000 0.301 40 H C 1.888 177.105 175.328 -0.186 0.000 1.081 40 H CA 1.206 57.140 56.048 -0.189 0.000 1.334 40 H CB 0.104 29.736 29.762 -0.216 0.000 1.385 40 H HN 0.114 nan 8.280 nan 0.000 0.504 41 Y N 0.815 120.974 120.300 -0.235 0.000 1.993 41 Y HA -0.328 4.224 4.550 0.004 0.000 0.267 41 Y C 2.879 178.489 175.900 -0.483 0.000 1.155 41 Y CA 1.579 59.434 58.100 -0.409 0.000 1.105 41 Y CB -1.010 37.158 38.460 -0.486 0.000 0.960 41 Y HN 0.023 nan 8.280 nan 0.000 0.486 42 V N -0.511 119.162 119.914 -0.402 0.000 2.252 42 V HA -0.450 3.672 4.120 0.004 0.000 0.255 42 V C 2.278 178.279 176.094 -0.155 0.000 1.071 42 V CA 2.600 64.692 62.300 -0.347 0.000 1.050 42 V CB -1.397 30.253 31.823 -0.288 0.000 0.654 42 V HN 0.518 nan 8.190 nan 0.000 0.448 43 T N -0.313 114.193 114.554 -0.081 0.000 2.622 43 T HA -0.197 4.155 4.350 0.004 0.000 0.266 43 T C 1.887 176.584 174.700 -0.005 0.000 1.047 43 T CA 1.920 64.015 62.100 -0.008 0.000 1.159 43 T CB -0.360 68.537 68.868 0.048 0.000 0.863 43 T HN 0.265 nan 8.240 nan 0.000 0.422 44 V N 2.013 121.927 119.914 0.001 0.000 2.392 44 V HA -0.215 3.907 4.120 0.004 0.000 0.249 44 V C 2.915 178.988 176.094 -0.034 0.000 1.059 44 V CA 2.195 64.485 62.300 -0.017 0.000 1.051 44 V CB -1.370 30.385 31.823 -0.113 0.000 0.658 44 V HN 0.803 nan 8.190 nan 0.000 0.455 45 T N -1.627 112.884 114.554 -0.070 0.000 2.588 45 T HA -0.332 4.020 4.350 0.004 0.000 0.261 45 T C 1.815 176.482 174.700 -0.055 0.000 1.069 45 T CA 1.807 63.867 62.100 -0.067 0.000 1.172 45 T CB -0.572 68.220 68.868 -0.126 0.000 0.863 45 T HN 0.346 nan 8.240 nan 0.000 0.408 46 Q N 1.215 120.982 119.800 -0.056 0.000 2.133 46 Q HA -0.074 4.268 4.340 0.004 0.000 0.208 46 Q C 2.322 178.306 176.000 -0.026 0.000 0.991 46 Q CA 1.992 57.773 55.803 -0.036 0.000 0.867 46 Q CB -0.396 28.326 28.738 -0.026 0.000 0.911 46 Q HN 0.732 nan 8.270 nan 0.000 0.417 47 K N -0.215 120.174 120.400 -0.019 0.000 2.147 47 K HA -0.103 4.219 4.320 0.004 0.000 0.205 47 K C 1.403 177.996 176.600 -0.011 0.000 1.049 47 K CA 0.969 57.251 56.287 -0.008 0.000 0.936 47 K CB 0.047 32.550 32.500 0.006 0.000 0.722 47 K HN 0.233 nan 8.250 nan 0.000 0.446 48 L N -0.571 120.642 121.223 -0.018 0.000 2.513 48 L HA 0.194 4.537 4.340 0.004 0.000 0.222 48 L C 0.512 177.359 176.870 -0.039 0.000 1.096 48 L CA 0.322 55.149 54.840 -0.021 0.000 0.857 48 L CB 0.482 42.533 42.059 -0.013 0.000 1.026 48 L HN 0.470 nan 8.230 nan 0.000 0.469 49 G N 2.020 110.791 108.800 -0.050 0.000 2.470 49 G HA2 -0.225 3.737 3.960 0.004 0.000 0.286 49 G HA3 -0.225 3.737 3.960 0.004 0.000 0.286 49 G C -0.745 174.090 174.900 -0.108 0.000 1.115 49 G CA -0.326 44.734 45.100 -0.066 0.000 1.122 49 G HN 0.149 nan 8.290 nan 0.000 0.522 50 I N 0.784 121.274 120.570 -0.132 0.000 2.571 50 I HA 0.430 4.602 4.170 0.004 0.000 0.289 50 I C -2.096 173.900 176.117 -0.202 0.000 1.115 50 I CA -2.293 58.861 61.300 -0.244 0.000 1.045 50 I CB 2.343 40.159 38.000 -0.305 0.000 1.238 50 I HN -0.014 nan 8.210 nan 0.000 0.424 51 P HA 0.059 nan 4.420 nan 0.000 0.267 51 P C -1.597 175.621 177.300 -0.136 0.000 1.201 51 P CA 0.251 63.246 63.100 -0.175 0.000 0.775 51 P CB 0.302 31.878 31.700 -0.207 0.000 0.854 52 Y N 1.647 121.803 120.300 -0.240 0.000 2.581 52 Y HA 0.620 5.172 4.550 0.004 0.000 0.345 52 Y C -1.489 174.241 175.900 -0.283 0.000 1.036 52 Y CA -0.730 57.220 58.100 -0.250 0.000 1.042 52 Y CB 1.714 40.076 38.460 -0.163 0.000 1.289 52 Y HN 0.142 nan 8.280 nan 0.000 0.471 53 V N 4.881 123.928 119.914 -1.445 0.000 2.891 53 V HA 0.325 4.447 4.120 0.004 0.000 0.304 53 V C -1.363 173.819 176.094 -1.519 0.000 1.171 53 V CA -1.061 60.601 62.300 -1.064 0.000 0.943 53 V CB 1.703 32.995 31.823 -0.886 0.000 1.037 53 V HN 0.688 nan 8.190 nan 0.000 0.427 54 F N 4.437 123.853 119.950 -0.889 0.000 2.404 54 F HA 0.827 5.356 4.527 0.003 0.000 0.339 54 F C -0.088 175.543 175.800 -0.282 0.000 1.105 54 F CA -0.447 57.301 58.000 -0.419 0.000 1.087 54 F CB 1.450 40.509 39.000 0.098 0.000 1.143 54 F HN 0.637 nan 8.300 nan 0.000 0.491 55 K N 4.779 124.568 120.400 -1.018 0.000 2.371 55 K HA 0.915 5.237 4.320 0.004 0.000 0.251 55 K C -2.105 173.982 176.600 -0.855 0.000 0.934 55 K CA -0.439 55.402 56.287 -0.743 0.000 0.798 55 K CB 1.917 34.047 32.500 -0.618 0.000 1.204 55 K HN 0.915 nan 8.250 nan 0.000 0.427 56 A N 1.577 124.197 122.820 -0.334 0.000 2.594 56 A HA 0.597 4.920 4.320 0.004 0.000 0.296 56 A C -1.380 176.324 177.584 0.201 0.000 1.056 56 A CA -0.889 51.127 52.037 -0.035 0.000 0.693 56 A CB 1.420 20.539 19.000 0.198 0.000 1.278 56 A HN 0.642 nan 8.150 nan 0.000 0.408 57 S N 0.604 116.400 115.700 0.159 0.000 2.525 57 S HA 0.592 5.064 4.470 0.004 0.000 0.290 57 S C 0.097 174.778 174.600 0.134 0.000 1.152 57 S CA -0.217 58.029 58.200 0.077 0.000 1.072 57 S CB 0.506 63.708 63.200 0.004 0.000 1.027 57 S HN 1.173 nan 8.310 nan 0.000 0.500 58 F N -0.349 119.735 119.950 0.224 0.000 2.653 58 F HA 0.607 5.137 4.527 0.005 0.000 0.304 58 F C 0.010 175.834 175.800 0.039 0.000 1.092 58 F CA -0.703 57.366 58.000 0.116 0.000 1.279 58 F CB 0.188 39.277 39.000 0.148 0.000 1.044 58 F HN 0.414 nan 8.300 nan 0.000 0.564 59 D N 0.549 120.833 120.400 -0.194 0.000 2.745 59 D HA 0.231 4.873 4.640 0.004 0.000 0.221 59 D C -1.518 174.629 176.300 -0.255 0.000 1.237 59 D CA -0.359 53.538 54.000 -0.172 0.000 0.781 59 D CB 1.622 42.387 40.800 -0.058 0.000 1.575 59 D HN -0.094 nan 8.370 nan 0.000 0.482 60 K N 2.414 122.666 120.400 -0.247 0.000 2.762 60 K HA 0.491 4.813 4.320 0.004 0.000 0.180 60 K C 0.550 177.025 176.600 -0.208 0.000 1.067 60 K CA -0.371 55.803 56.287 -0.188 0.000 0.973 60 K CB 1.069 33.506 32.500 -0.105 0.000 1.290 60 K HN 0.474 nan 8.250 nan 0.000 0.604 61 A N 2.012 124.601 122.820 -0.385 0.000 2.093 61 A HA -0.205 4.117 4.320 0.004 0.000 0.222 61 A C 0.726 178.250 177.584 -0.100 0.000 1.162 61 A CA 1.294 53.172 52.037 -0.266 0.000 0.655 61 A CB -0.690 18.093 19.000 -0.360 0.000 0.805 61 A HN 0.750 nan 8.150 nan 0.000 0.461 62 N N -1.367 117.307 118.700 -0.043 0.000 2.372 62 N HA 0.670 5.412 4.740 0.004 0.000 0.291 62 N C -0.424 175.094 175.510 0.013 0.000 1.024 62 N CA -0.898 52.154 53.050 0.005 0.000 0.873 62 N CB 1.621 40.149 38.487 0.068 0.000 1.206 62 N HN 0.240 nan 8.380 nan 0.000 0.486 63 R N 0.043 120.546 120.500 0.004 0.000 2.921 63 R HA 0.210 4.552 4.340 0.004 0.000 0.268 63 R C -0.796 175.513 176.300 0.013 0.000 1.008 63 R CA -0.661 55.451 56.100 0.019 0.000 0.876 63 R CB 0.923 31.233 30.300 0.018 0.000 1.395 63 R HN 0.751 nan 8.270 nan 0.000 0.443 64 S N -0.355 115.359 115.700 0.025 0.000 2.588 64 S HA 0.310 4.782 4.470 0.004 0.000 0.245 64 S C -0.545 174.073 174.600 0.030 0.000 1.021 64 S CA -0.044 58.168 58.200 0.020 0.000 1.006 64 S CB -0.137 63.076 63.200 0.021 0.000 0.830 64 S HN 0.627 nan 8.310 nan 0.000 0.468 65 S N -0.570 115.155 115.700 0.041 0.000 2.714 65 S HA 0.388 4.861 4.470 0.004 0.000 0.284 65 S C -0.165 174.484 174.600 0.081 0.000 1.019 65 S CA -0.893 57.349 58.200 0.070 0.000 0.856 65 S CB -0.390 62.860 63.200 0.083 0.000 1.075 65 S HN 0.035 nan 8.310 nan 0.000 0.455 66 I N 0.239 120.881 120.570 0.120 0.000 2.703 66 I HA 0.136 4.309 4.170 0.004 0.000 0.259 66 I C 1.152 177.278 176.117 0.015 0.000 1.151 66 I CA 0.912 62.245 61.300 0.054 0.000 1.470 66 I CB -0.671 37.348 38.000 0.030 0.000 1.112 66 I HN 0.781 nan 8.210 nan 0.000 0.437 67 H N 0.629 119.714 119.070 0.025 0.000 3.332 67 H HA 0.386 4.945 4.556 0.005 0.000 0.235 67 H C -0.019 175.337 175.328 0.047 0.000 1.633 67 H CA -0.024 56.044 56.048 0.033 0.000 1.288 67 H CB -0.439 29.338 29.762 0.025 0.000 1.547 67 H HN 0.094 nan 8.280 nan 0.000 0.622 68 S N -0.771 114.998 115.700 0.114 0.000 2.720 68 S HA 0.146 4.618 4.470 0.004 0.000 0.287 68 S C -1.283 173.412 174.600 0.157 0.000 1.168 68 S CA -0.884 57.393 58.200 0.129 0.000 0.832 68 S CB 1.139 64.405 63.200 0.111 0.000 1.166 68 S HN 0.324 nan 8.310 nan 0.000 0.493 69 Y N 3.361 123.680 120.300 0.032 0.000 2.640 69 Y HA 0.228 4.780 4.550 0.004 0.000 0.355 69 Y C 1.443 177.361 175.900 0.029 0.000 1.088 69 Y CA -0.469 57.649 58.100 0.031 0.000 1.443 69 Y CB -0.090 38.394 38.460 0.040 0.000 1.224 69 Y HN 0.519 nan 8.280 nan 0.000 0.516 70 R N 3.397 123.822 120.500 -0.125 0.000 2.088 70 R HA 0.034 4.376 4.340 0.004 0.000 0.232 70 R C 0.782 176.760 176.300 -0.537 0.000 1.136 70 R CA 1.336 57.296 56.100 -0.232 0.000 0.926 70 R CB -0.790 29.450 30.300 -0.099 0.000 0.837 70 R HN 0.937 nan 8.270 nan 0.000 0.429 71 G N -2.644 105.713 108.800 -0.739 0.000 2.368 71 G HA2 0.023 3.985 3.960 0.004 0.000 0.302 71 G HA3 0.023 3.985 3.960 0.004 0.000 0.302 71 G C -2.464 172.381 174.900 -0.091 0.000 1.329 71 G CA -0.685 43.939 45.100 -0.793 0.000 0.935 71 G HN -0.109 nan 8.290 nan 0.000 0.590 72 P HA 0.138 nan 4.420 nan 0.000 0.219 72 P C 1.146 178.515 177.300 0.115 0.000 1.144 72 P CA 2.718 65.920 63.100 0.169 0.000 0.806 72 P CB -0.111 31.668 31.700 0.132 0.000 0.771 73 G N -1.565 107.314 108.800 0.131 0.000 2.692 73 G HA2 -0.181 3.782 3.960 0.004 0.000 0.686 73 G HA3 -0.181 3.782 3.960 0.004 0.000 0.686 73 G C 0.073 175.003 174.900 0.049 0.000 1.243 73 G CA -0.405 44.758 45.100 0.104 0.000 0.782 73 G HN 0.234 nan 8.290 nan 0.000 0.625 74 L N 0.830 122.050 121.223 -0.004 0.000 1.994 74 L HA -0.023 4.320 4.340 0.004 0.000 0.208 74 L C 2.478 179.208 176.870 -0.233 0.000 1.071 74 L CA 3.175 57.849 54.840 -0.276 0.000 0.745 74 L CB -0.735 41.247 42.059 -0.128 0.000 0.892 74 L HN 0.965 nan 8.230 nan 0.000 0.431 75 E N 0.114 120.255 120.200 -0.099 0.000 2.047 75 E HA -0.298 4.054 4.350 0.004 0.000 0.191 75 E C 1.890 178.453 176.600 -0.062 0.000 0.987 75 E CA 1.610 57.969 56.400 -0.068 0.000 0.799 75 E CB 0.019 29.701 29.700 -0.029 0.000 0.752 75 E HN 0.504 nan 8.360 nan 0.000 0.449 76 E N -0.432 119.743 120.200 -0.042 0.000 2.427 76 E HA 0.003 4.355 4.350 0.004 0.000 0.196 76 E C 1.566 178.130 176.600 -0.060 0.000 1.028 76 E CA 0.932 57.314 56.400 -0.030 0.000 0.864 76 E CB -0.182 29.521 29.700 0.004 0.000 0.813 76 E HN 0.342 nan 8.360 nan 0.000 0.514 77 G N 0.102 108.839 108.800 -0.104 0.000 2.441 77 G HA2 -0.126 3.837 3.960 0.004 0.000 0.212 77 G HA3 -0.126 3.837 3.960 0.004 0.000 0.212 77 G C 1.439 176.168 174.900 -0.286 0.000 1.164 77 G CA 0.449 45.448 45.100 -0.169 0.000 0.811 77 G HN 0.135 nan 8.290 nan 0.000 0.535 78 M N 1.031 120.523 119.600 -0.181 0.000 2.073 78 M HA -0.079 4.403 4.480 0.004 0.000 0.258 78 M C 2.445 178.768 176.300 0.037 0.000 1.070 78 M CA 1.470 56.781 55.300 0.018 0.000 1.103 78 M CB -1.058 31.534 32.600 -0.014 0.000 1.321 78 M HN 0.219 nan 8.290 nan 0.000 0.405 79 K N 0.520 120.907 120.400 -0.021 0.000 2.032 79 K HA -0.192 4.130 4.320 0.004 0.000 0.218 79 K C 1.872 178.467 176.600 -0.008 0.000 1.054 79 K CA 1.840 58.126 56.287 -0.002 0.000 0.941 79 K CB -0.685 31.805 32.500 -0.017 0.000 0.720 79 K HN 0.318 nan 8.250 nan 0.000 0.449 80 I N 0.362 120.876 120.570 -0.094 0.000 2.229 80 I HA -0.315 3.857 4.170 0.004 0.000 0.250 80 I C 2.121 178.213 176.117 -0.043 0.000 1.096 80 I CA 1.380 62.611 61.300 -0.115 0.000 1.358 80 I CB -0.512 37.356 38.000 -0.220 0.000 1.047 80 I HN 0.044 nan 8.210 nan 0.000 0.422 81 F N 0.975 120.996 119.950 0.119 0.000 2.113 81 F HA -0.172 4.357 4.527 0.003 0.000 0.297 81 F C 2.701 178.559 175.800 0.096 0.000 1.103 81 F CA 0.984 59.068 58.000 0.140 0.000 1.248 81 F CB -1.044 38.049 39.000 0.154 0.000 0.999 81 F HN 0.066 nan 8.300 nan 0.000 0.475 82 Q N 0.580 120.531 119.800 0.252 0.000 1.943 82 Q HA -0.335 4.008 4.340 0.004 0.000 0.213 82 Q C 2.178 178.241 176.000 0.106 0.000 1.017 82 Q CA 2.123 58.013 55.803 0.145 0.000 0.874 82 Q CB -1.265 27.527 28.738 0.090 0.000 0.960 82 Q HN 0.532 nan 8.270 nan 0.000 0.417 83 E N 0.413 120.657 120.200 0.074 0.000 2.301 83 E HA -0.223 4.129 4.350 0.004 0.000 0.202 83 E C 2.038 178.661 176.600 0.038 0.000 1.017 83 E CA 0.963 57.385 56.400 0.036 0.000 0.831 83 E CB -0.043 29.672 29.700 0.026 0.000 0.742 83 E HN 0.305 nan 8.360 nan 0.000 0.491 84 L N 0.154 121.448 121.223 0.119 0.000 2.084 84 L HA -0.109 4.233 4.340 0.004 0.000 0.202 84 L C 2.518 179.491 176.870 0.171 0.000 1.074 84 L CA 1.106 56.056 54.840 0.183 0.000 0.757 84 L CB -0.369 41.827 42.059 0.228 0.000 0.918 84 L HN -0.049 nan 8.230 nan 0.000 0.444 85 K N 0.714 121.206 120.400 0.154 0.000 2.032 85 K HA -0.332 3.990 4.320 0.004 0.000 0.218 85 K C 2.057 178.693 176.600 0.059 0.000 1.054 85 K CA 2.314 58.672 56.287 0.119 0.000 0.941 85 K CB -0.738 31.821 32.500 0.098 0.000 0.720 85 K HN 0.490 nan 8.250 nan 0.000 0.449 86 Q N 0.878 120.685 119.800 0.012 0.000 2.061 86 Q HA -0.155 4.188 4.340 0.004 0.000 0.204 86 Q C 1.984 177.911 176.000 -0.121 0.000 0.984 86 Q CA 2.068 57.848 55.803 -0.038 0.000 0.846 86 Q CB -0.973 27.740 28.738 -0.042 0.000 0.902 86 Q HN 0.207 nan 8.270 nan 0.000 0.421 87 T N 0.199 114.609 114.554 -0.240 0.000 2.759 87 T HA -0.109 4.244 4.350 0.004 0.000 0.269 87 T C 0.916 175.181 174.700 -0.726 0.000 1.042 87 T CA 1.710 63.459 62.100 -0.586 0.000 1.140 87 T CB -0.159 68.127 68.868 -0.970 0.000 0.864 87 T HN 0.351 nan 8.240 nan 0.000 0.455 88 F N -0.476 119.459 119.950 -0.025 0.000 2.740 88 F HA 0.449 4.978 4.527 0.004 0.000 0.304 88 F C 1.729 177.523 175.800 -0.011 0.000 1.098 88 F CA -0.212 57.770 58.000 -0.028 0.000 1.258 88 F CB -0.021 38.947 39.000 -0.053 0.000 1.061 88 F HN 0.201 nan 8.300 nan 0.000 0.598 89 G N 1.968 110.857 108.800 0.148 0.000 2.248 89 G HA2 -0.058 3.904 3.960 0.004 0.000 0.263 89 G HA3 -0.058 3.904 3.960 0.004 0.000 0.263 89 G C -0.317 174.650 174.900 0.111 0.000 1.082 89 G CA 0.141 45.298 45.100 0.096 0.000 0.863 89 G HN 0.650 nan 8.290 nan 0.000 0.495 90 V N -4.118 115.884 119.914 0.146 0.000 3.040 90 V HA 0.959 5.082 4.120 0.004 0.000 0.312 90 V C 0.214 176.371 176.094 0.104 0.000 1.115 90 V CA -1.925 60.468 62.300 0.155 0.000 0.998 90 V CB 1.881 33.883 31.823 0.298 0.000 1.042 90 V HN 0.208 nan 8.190 nan 0.000 0.433 91 K N 1.994 122.413 120.400 0.031 0.000 2.118 91 K HA 0.647 4.970 4.320 0.004 0.000 0.240 91 K C -0.549 176.048 176.600 -0.005 0.000 1.035 91 K CA -0.417 55.862 56.287 -0.013 0.000 0.899 91 K CB 0.418 32.870 32.500 -0.079 0.000 1.085 91 K HN 0.633 nan 8.250 nan 0.000 0.498 92 I N 2.010 122.549 120.570 -0.052 0.000 2.439 92 I HA 0.317 4.490 4.170 0.004 0.000 0.285 92 I C -0.778 175.222 176.117 -0.195 0.000 1.021 92 I CA -0.561 60.667 61.300 -0.120 0.000 1.091 92 I CB 1.234 39.077 38.000 -0.261 0.000 1.242 92 I HN 0.567 nan 8.210 nan 0.000 0.439 93 I N 5.932 126.392 120.570 -0.183 0.000 2.339 93 I HA 0.486 4.658 4.170 0.004 0.000 0.290 93 I C -0.557 175.489 176.117 -0.118 0.000 0.994 93 I CA 0.301 61.536 61.300 -0.108 0.000 1.191 93 I CB 1.319 39.314 38.000 -0.009 0.000 1.343 93 I HN 0.575 nan 8.210 nan 0.000 0.458 94 T N 5.696 120.217 114.554 -0.056 0.000 2.896 94 T HA 0.353 4.705 4.350 0.004 0.000 0.297 94 T C -1.414 173.322 174.700 0.059 0.000 1.108 94 T CA -0.718 61.402 62.100 0.032 0.000 1.004 94 T CB 1.318 70.296 68.868 0.184 0.000 1.159 94 T HN 0.742 nan 8.240 nan 0.000 0.499 95 D N 1.659 122.044 120.400 -0.024 0.000 2.193 95 D HA 0.513 5.155 4.640 0.004 0.000 0.249 95 D C 0.172 176.384 176.300 -0.148 0.000 1.034 95 D CA -0.545 53.391 54.000 -0.106 0.000 0.902 95 D CB 1.729 42.426 40.800 -0.171 0.000 1.182 95 D HN 0.449 nan 8.370 nan 0.000 0.436 96 V N -0.778 119.054 119.914 -0.137 0.000 2.919 96 V HA 0.515 4.638 4.120 0.004 0.000 0.316 96 V C -0.637 175.286 176.094 -0.285 0.000 1.077 96 V CA -0.511 61.796 62.300 0.011 0.000 0.977 96 V CB 1.708 33.617 31.823 0.145 0.000 1.039 96 V HN 0.721 nan 8.190 nan 0.000 0.441 97 H N -0.025 119.119 119.070 0.124 0.000 3.535 97 H HA 0.505 5.063 4.556 0.004 0.000 0.260 97 H C -0.321 175.062 175.328 0.092 0.000 1.173 97 H CA -0.104 55.999 56.048 0.092 0.000 1.168 97 H CB 0.710 30.517 29.762 0.075 0.000 1.568 97 H HN 0.687 nan 8.280 nan 0.000 0.602 98 E N 0.367 120.691 120.200 0.207 0.000 2.293 98 E HA 0.227 4.580 4.350 0.004 0.000 0.270 98 E C -2.142 174.522 176.600 0.107 0.000 0.879 98 E CA -2.118 54.367 56.400 0.142 0.000 0.756 98 E CB 2.209 31.993 29.700 0.140 0.000 1.208 98 E HN -0.095 nan 8.360 nan 0.000 0.428 99 P HA -0.146 nan 4.420 nan 0.000 0.226 99 P C 1.187 178.521 177.300 0.057 0.000 1.146 99 P CA 1.216 64.349 63.100 0.055 0.000 0.773 99 P CB 0.387 32.109 31.700 0.037 0.000 0.772 100 S N -0.796 114.944 115.700 0.067 0.000 2.341 100 S HA -0.135 4.337 4.470 0.004 0.000 0.216 100 S C 1.967 176.608 174.600 0.069 0.000 1.034 100 S CA 0.431 58.667 58.200 0.059 0.000 0.964 100 S CB -1.261 61.973 63.200 0.056 0.000 0.882 100 S HN 0.103 nan 8.310 nan 0.000 0.469 101 Q N 1.662 121.521 119.800 0.098 0.000 2.325 101 Q HA -0.120 4.223 4.340 0.004 0.000 0.211 101 Q C 2.351 178.416 176.000 0.108 0.000 0.988 101 Q CA 1.175 57.047 55.803 0.115 0.000 0.887 101 Q CB -0.861 28.010 28.738 0.223 0.000 0.915 101 Q HN 0.740 nan 8.270 nan 0.000 0.440 102 A N 1.320 124.199 122.820 0.098 0.000 1.877 102 A HA -0.386 3.936 4.320 0.004 0.000 0.218 102 A C 2.066 179.695 177.584 0.074 0.000 1.301 102 A CA 2.205 54.294 52.037 0.087 0.000 0.699 102 A CB -0.974 18.067 19.000 0.067 0.000 0.844 102 A HN 0.358 nan 8.150 nan 0.000 0.464 103 Q N 0.266 120.099 119.800 0.057 0.000 2.050 103 Q HA -0.064 4.279 4.340 0.004 0.000 0.202 103 Q C -0.542 175.483 176.000 0.042 0.000 0.980 103 Q CA 2.278 58.109 55.803 0.046 0.000 0.840 103 Q CB -1.414 27.346 28.738 0.036 0.000 0.898 103 Q HN 0.489 nan 8.270 nan 0.000 0.424 104 P HA -0.205 nan 4.420 nan 0.000 0.208 104 P C 1.290 178.610 177.300 0.033 0.000 1.180 104 P CA 1.930 65.045 63.100 0.024 0.000 0.935 104 P CB -0.258 31.445 31.700 0.006 0.000 0.785 105 V N -0.209 119.730 119.914 0.042 0.000 2.511 105 V HA -0.321 3.801 4.120 0.004 0.000 0.257 105 V C 2.396 178.526 176.094 0.061 0.000 1.088 105 V CA 2.137 64.477 62.300 0.067 0.000 1.098 105 V CB -2.016 29.887 31.823 0.132 0.000 0.674 105 V HN 0.163 nan 8.190 nan 0.000 0.470 106 A N 0.501 123.355 122.820 0.056 0.000 1.972 106 A HA -0.221 4.101 4.320 0.004 0.000 0.219 106 A C 1.999 179.605 177.584 0.037 0.000 1.169 106 A CA 1.900 53.965 52.037 0.047 0.000 0.635 106 A CB -0.386 18.643 19.000 0.048 0.000 0.810 106 A HN 0.708 nan 8.150 nan 0.000 0.446 107 D N -0.286 120.136 120.400 0.037 0.000 2.201 107 D HA -0.024 4.618 4.640 0.004 0.000 0.209 107 D C 1.909 178.232 176.300 0.039 0.000 0.961 107 D CA 1.158 55.178 54.000 0.033 0.000 0.861 107 D CB -0.586 40.233 40.800 0.031 0.000 0.997 107 D HN 0.269 nan 8.370 nan 0.000 0.486 108 V N 1.630 121.575 119.914 0.051 0.000 2.427 108 V HA -0.090 4.032 4.120 0.004 0.000 0.248 108 V C 1.552 177.681 176.094 0.059 0.000 1.051 108 V CA 1.108 63.453 62.300 0.075 0.000 1.048 108 V CB -0.374 31.520 31.823 0.118 0.000 0.666 108 V HN 0.162 nan 8.190 nan 0.000 0.456 109 V N -3.436 116.491 119.914 0.021 0.000 3.184 109 V HA 0.561 4.683 4.120 0.004 0.000 0.308 109 V C 0.378 176.462 176.094 -0.016 0.000 1.243 109 V CA -0.462 61.819 62.300 -0.031 0.000 1.058 109 V CB 1.689 33.439 31.823 -0.123 0.000 1.183 109 V HN 0.088 nan 8.190 nan 0.000 0.471 110 D N -0.374 120.005 120.400 -0.035 0.000 2.840 110 D HA 0.194 4.836 4.640 0.004 0.000 0.277 110 D C 0.245 176.537 176.300 -0.013 0.000 1.066 110 D CA 1.040 55.027 54.000 -0.021 0.000 0.979 110 D CB 0.914 41.693 40.800 -0.034 0.000 1.157 110 D HN 0.395 nan 8.370 nan 0.000 0.466 111 V N 4.208 124.110 119.914 -0.021 0.000 2.294 111 V HA 0.213 4.336 4.120 0.004 0.000 0.272 111 V C 0.412 176.516 176.094 0.017 0.000 1.027 111 V CA -0.691 61.618 62.300 0.015 0.000 0.823 111 V CB 0.443 32.302 31.823 0.060 0.000 1.030 111 V HN 0.041 nan 8.190 nan 0.000 0.457 112 I N 2.124 122.709 120.570 0.025 0.000 3.432 112 I HA 0.662 4.835 4.170 0.004 0.000 0.291 112 I C -0.025 176.109 176.117 0.029 0.000 1.127 112 I CA -0.282 61.043 61.300 0.041 0.000 0.962 112 I CB 0.380 38.419 38.000 0.065 0.000 1.550 112 I HN 0.665 nan 8.210 nan 0.000 0.736 113 Q N 0.558 120.373 119.800 0.025 0.000 2.435 113 Q HA 0.551 4.893 4.340 0.004 0.000 0.282 113 Q C -2.133 173.848 176.000 -0.031 0.000 1.020 113 Q CA -0.935 54.860 55.803 -0.013 0.000 0.820 113 Q CB 2.497 31.228 28.738 -0.011 0.000 1.436 113 Q HN 0.755 nan 8.270 nan 0.000 0.395 114 L N 3.579 124.775 121.223 -0.045 0.000 2.287 114 L HA 0.633 4.975 4.340 0.004 0.000 0.287 114 L C -2.654 174.149 176.870 -0.112 0.000 1.022 114 L CA -1.802 53.018 54.840 -0.033 0.000 0.814 114 L CB 1.395 43.498 42.059 0.074 0.000 1.217 114 L HN 0.443 nan 8.230 nan 0.000 0.420 115 P HA 0.235 nan 4.420 nan 0.000 0.275 115 P C -0.055 177.140 177.300 -0.175 0.000 1.228 115 P CA 0.037 63.029 63.100 -0.179 0.000 0.786 115 P CB 0.983 32.595 31.700 -0.147 0.000 0.927 116 A N 2.768 125.386 122.820 -0.337 0.000 1.849 116 A HA -0.236 4.086 4.320 0.004 0.000 0.217 116 A C 1.637 179.136 177.584 -0.142 0.000 1.202 116 A CA 1.848 53.673 52.037 -0.353 0.000 0.629 116 A CB -1.975 16.668 19.000 -0.595 0.000 0.834 116 A HN 0.549 nan 8.150 nan 0.000 0.447 117 F N -0.189 119.802 119.950 0.069 0.000 2.380 117 F HA -0.130 4.399 4.527 0.004 0.000 0.299 117 F C 1.537 177.408 175.800 0.117 0.000 1.064 117 F CA 1.007 59.093 58.000 0.143 0.000 1.432 117 F CB -0.658 38.405 39.000 0.104 0.000 1.089 117 F HN 0.124 nan 8.300 nan 0.000 0.562 118 L N -1.596 119.746 121.223 0.197 0.000 2.858 118 L HA 0.371 4.713 4.340 0.004 0.000 0.251 118 L C 2.198 179.117 176.870 0.081 0.000 1.149 118 L CA 0.331 55.250 54.840 0.133 0.000 0.955 118 L CB -0.610 41.507 42.059 0.097 0.000 1.289 118 L HN -0.014 nan 8.230 nan 0.000 0.542 119 A N 1.071 123.926 122.820 0.057 0.000 2.159 119 A HA -0.185 4.138 4.320 0.004 0.000 0.222 119 A C 1.908 179.517 177.584 0.042 0.000 1.163 119 A CA 1.592 53.648 52.037 0.031 0.000 0.664 119 A CB -0.421 18.561 19.000 -0.030 0.000 0.803 119 A HN 0.488 nan 8.150 nan 0.000 0.470 120 R N -0.851 119.689 120.500 0.067 0.000 2.748 120 R HA 0.174 4.517 4.340 0.004 0.000 0.395 120 R C -0.689 175.637 176.300 0.043 0.000 1.128 120 R CA -0.190 55.943 56.100 0.055 0.000 1.042 120 R CB 0.533 30.887 30.300 0.089 0.000 1.392 120 R HN 0.240 nan 8.270 nan 0.000 0.582 121 Q N 0.927 120.744 119.800 0.028 0.000 2.569 121 Q HA 0.161 4.503 4.340 0.004 0.000 0.226 121 Q C 0.578 176.565 176.000 -0.021 0.000 1.136 121 Q CA 0.019 55.832 55.803 0.017 0.000 0.947 121 Q CB 1.343 30.101 28.738 0.033 0.000 1.218 121 Q HN 0.163 nan 8.270 nan 0.000 0.547 122 T N 1.658 116.196 114.554 -0.026 0.000 2.450 122 T HA -0.244 4.109 4.350 0.004 0.000 0.250 122 T C 1.016 175.679 174.700 -0.061 0.000 1.264 122 T CA 2.000 64.069 62.100 -0.052 0.000 1.191 122 T CB -0.070 68.778 68.868 -0.033 0.000 0.862 122 T HN 0.546 nan 8.240 nan 0.000 0.411 123 D N 0.895 121.274 120.400 -0.034 0.000 2.191 123 D HA -0.140 4.502 4.640 0.004 0.000 0.190 123 D C 1.970 178.250 176.300 -0.033 0.000 1.007 123 D CA 1.091 55.075 54.000 -0.027 0.000 0.865 123 D CB -0.493 40.303 40.800 -0.007 0.000 0.929 123 D HN 0.192 nan 8.370 nan 0.000 0.447 124 L N 0.405 121.612 121.223 -0.027 0.000 2.291 124 L HA -0.059 4.283 4.340 0.004 0.000 0.214 124 L C 2.070 178.899 176.870 -0.069 0.000 1.120 124 L CA 0.960 55.788 54.840 -0.020 0.000 0.799 124 L CB 0.052 42.117 42.059 0.010 0.000 0.925 124 L HN -0.131 nan 8.230 nan 0.000 0.446 125 V N -0.853 118.972 119.914 -0.148 0.000 2.725 125 V HA -0.114 4.009 4.120 0.004 0.000 0.247 125 V C 2.344 178.232 176.094 -0.342 0.000 1.058 125 V CA 1.296 63.386 62.300 -0.350 0.000 1.080 125 V CB -0.449 31.087 31.823 -0.478 0.000 0.713 125 V HN 0.513 nan 8.190 nan 0.000 0.465 126 E N 0.660 120.740 120.200 -0.200 0.000 2.338 126 E HA -0.137 4.215 4.350 0.004 0.000 0.197 126 E C 2.004 178.555 176.600 -0.081 0.000 1.007 126 E CA 1.091 57.410 56.400 -0.136 0.000 0.849 126 E CB 0.025 29.674 29.700 -0.085 0.000 0.774 126 E HN 0.595 nan 8.360 nan 0.000 0.506 127 A N 0.419 123.200 122.820 -0.065 0.000 1.924 127 A HA 0.068 4.390 4.320 0.004 0.000 0.211 127 A C 2.026 179.614 177.584 0.006 0.000 1.198 127 A CA 0.355 52.382 52.037 -0.017 0.000 0.657 127 A CB -0.157 18.843 19.000 0.001 0.000 0.852 127 A HN 0.228 nan 8.150 nan 0.000 0.454 128 M N -0.090 119.510 119.600 0.001 0.000 2.460 128 M HA -0.056 4.426 4.480 0.004 0.000 0.263 128 M C 2.291 178.666 176.300 0.124 0.000 1.071 128 M CA 0.927 56.281 55.300 0.090 0.000 1.096 128 M CB -0.265 32.437 32.600 0.170 0.000 1.408 128 M HN 0.500 nan 8.290 nan 0.000 0.463 129 A N 0.796 123.621 122.820 0.008 0.000 1.933 129 A HA -0.155 4.168 4.320 0.004 0.000 0.218 129 A C 2.119 179.743 177.584 0.066 0.000 1.175 129 A CA 1.439 53.501 52.037 0.040 0.000 0.628 129 A CB -0.349 18.614 19.000 -0.062 0.000 0.814 129 A HN 0.389 nan 8.150 nan 0.000 0.444 130 K N -1.231 119.194 120.400 0.041 0.000 1.965 130 K HA -0.162 4.160 4.320 0.004 0.000 0.218 130 K C 2.220 178.853 176.600 0.054 0.000 1.048 130 K CA 1.744 58.056 56.287 0.040 0.000 0.960 130 K CB -0.877 31.641 32.500 0.030 0.000 0.732 130 K HN 0.448 nan 8.250 nan 0.000 0.444 131 T N -0.353 114.237 114.554 0.061 0.000 2.777 131 T HA -0.296 4.056 4.350 0.004 0.000 0.259 131 T C 1.396 176.131 174.700 0.059 0.000 1.034 131 T CA 2.830 64.967 62.100 0.061 0.000 1.161 131 T CB -0.883 68.029 68.868 0.074 0.000 0.843 131 T HN 0.696 nan 8.240 nan 0.000 0.477 132 G N 0.284 109.129 108.800 0.074 0.000 2.175 132 G HA2 -0.112 3.851 3.960 0.004 0.000 0.265 132 G HA3 -0.112 3.851 3.960 0.004 0.000 0.265 132 G C 0.209 175.137 174.900 0.048 0.000 0.979 132 G CA 0.561 45.699 45.100 0.063 0.000 0.663 132 G HN 1.378 nan 8.290 nan 0.000 0.533 133 A N -0.210 122.640 122.820 0.050 0.000 2.310 133 A HA 0.764 5.086 4.320 0.004 0.000 0.299 133 A C 0.936 178.532 177.584 0.021 0.000 1.147 133 A CA 0.100 52.157 52.037 0.033 0.000 0.818 133 A CB 1.170 20.191 19.000 0.036 0.000 1.096 133 A HN 1.269 nan 8.150 nan 0.000 0.495 134 V N 2.658 122.574 119.914 0.004 0.000 2.992 134 V HA -0.109 4.013 4.120 0.004 0.000 0.294 134 V C 0.379 176.448 176.094 -0.042 0.000 1.254 134 V CA 1.105 63.393 62.300 -0.019 0.000 1.359 134 V CB -0.378 31.447 31.823 0.003 0.000 0.914 134 V HN 0.576 nan 8.190 nan 0.000 0.519 135 I N 3.832 124.325 120.570 -0.128 0.000 2.689 135 I HA 0.419 4.591 4.170 0.004 0.000 0.299 135 I C -0.145 175.841 176.117 -0.218 0.000 1.059 135 I CA -0.502 60.678 61.300 -0.200 0.000 1.055 135 I CB 2.054 39.760 38.000 -0.489 0.000 1.243 135 I HN 0.679 nan 8.210 nan 0.000 0.425 136 N N 3.414 122.013 118.700 -0.169 0.000 2.442 136 N HA 0.432 5.175 4.740 0.004 0.000 0.274 136 N C -1.572 173.830 175.510 -0.180 0.000 1.002 136 N CA -0.354 52.592 53.050 -0.173 0.000 0.910 136 N CB 2.186 40.601 38.487 -0.120 0.000 1.244 136 N HN 0.278 nan 8.380 nan 0.000 0.492 137 V N 4.776 124.571 119.914 -0.199 0.000 2.304 137 V HA 0.202 4.325 4.120 0.004 0.000 0.269 137 V C -0.038 175.951 176.094 -0.175 0.000 1.036 137 V CA -0.646 61.567 62.300 -0.146 0.000 0.840 137 V CB 0.645 32.401 31.823 -0.112 0.000 1.036 137 V HN 0.557 nan 8.190 nan 0.000 0.466 138 K N 4.045 124.321 120.400 -0.208 0.000 2.368 138 K HA 0.169 4.491 4.320 0.004 0.000 0.282 138 K C 0.117 176.571 176.600 -0.242 0.000 1.035 138 K CA -0.160 55.965 56.287 -0.271 0.000 0.973 138 K CB 0.706 32.997 32.500 -0.349 0.000 0.957 138 K HN 0.503 nan 8.250 nan 0.000 0.474 139 K N 4.742 125.006 120.400 -0.227 0.000 2.310 139 K HA 0.155 4.477 4.320 0.004 0.000 0.290 139 K C -2.341 174.087 176.600 -0.287 0.000 1.077 139 K CA -1.691 54.461 56.287 -0.224 0.000 0.922 139 K CB 0.415 32.811 32.500 -0.174 0.000 1.057 139 K HN 0.168 nan 8.250 nan 0.000 0.479 140 P HA -0.061 nan 4.420 nan 0.000 0.265 140 P C -0.318 176.723 177.300 -0.432 0.000 1.187 140 P CA 0.008 62.805 63.100 -0.505 0.000 0.766 140 P CB 0.734 31.870 31.700 -0.940 0.000 0.820 141 Q N 2.752 122.440 119.800 -0.186 0.000 2.135 141 Q HA -0.149 4.193 4.340 0.004 0.000 0.204 141 Q C 1.091 177.097 176.000 0.011 0.000 0.981 141 Q CA 1.730 57.519 55.803 -0.024 0.000 0.856 141 Q CB -1.099 27.719 28.738 0.132 0.000 0.902 141 Q HN 0.672 nan 8.270 nan 0.000 0.425 142 F N -1.398 118.567 119.950 0.025 0.000 2.701 142 F HA 0.518 5.048 4.527 0.004 0.000 0.295 142 F C -0.539 175.265 175.800 0.006 0.000 1.165 142 F CA -1.011 57.002 58.000 0.023 0.000 1.399 142 F CB -0.001 39.024 39.000 0.042 0.000 0.996 142 F HN -0.269 nan 8.300 nan 0.000 0.513 143 V N 0.737 120.446 119.914 -0.342 0.000 2.638 143 V HA 0.374 4.497 4.120 0.004 0.000 0.306 143 V C 0.083 176.080 176.094 -0.163 0.000 1.052 143 V CA -1.030 61.110 62.300 -0.266 0.000 0.885 143 V CB 1.604 33.172 31.823 -0.425 0.000 0.999 143 V HN 0.385 nan 8.190 nan 0.000 0.424 144 S N 6.194 121.836 115.700 -0.096 0.000 2.562 144 S HA 0.246 4.718 4.470 0.004 0.000 0.281 144 S C -0.911 173.628 174.600 -0.102 0.000 1.333 144 S CA -0.496 57.652 58.200 -0.086 0.000 1.052 144 S CB 1.096 64.264 63.200 -0.055 0.000 0.884 144 S HN 0.648 nan 8.310 nan 0.000 0.506 145 P HA -0.073 nan 4.420 nan 0.000 0.216 145 P C 1.544 178.794 177.300 -0.083 0.000 1.153 145 P CA 1.884 64.916 63.100 -0.114 0.000 0.858 145 P CB -0.675 30.941 31.700 -0.139 0.000 0.789 146 G N -0.104 108.654 108.800 -0.069 0.000 2.653 146 G HA2 -0.182 3.780 3.960 0.004 0.000 0.212 146 G HA3 -0.182 3.780 3.960 0.004 0.000 0.212 146 G C 1.388 176.263 174.900 -0.042 0.000 1.138 146 G CA 0.259 45.329 45.100 -0.050 0.000 0.782 146 G HN 0.286 nan 8.290 nan 0.000 0.535 147 Q N -0.344 119.425 119.800 -0.051 0.000 2.319 147 Q HA 0.220 4.562 4.340 0.004 0.000 0.202 147 Q C 2.011 177.986 176.000 -0.041 0.000 0.896 147 Q CA -0.089 55.690 55.803 -0.042 0.000 0.942 147 Q CB 0.155 28.864 28.738 -0.048 0.000 1.083 147 Q HN 0.385 nan 8.270 nan 0.000 0.510 148 M N -0.352 119.219 119.600 -0.048 0.000 2.630 148 M HA 0.017 4.499 4.480 0.004 0.000 0.254 148 M C 1.714 178.004 176.300 -0.017 0.000 1.092 148 M CA 0.658 55.933 55.300 -0.042 0.000 1.087 148 M CB -1.016 31.551 32.600 -0.055 0.000 1.453 148 M HN 0.150 nan 8.290 nan 0.000 0.509 149 G N 1.579 110.371 108.800 -0.013 0.000 2.404 149 G HA2 -0.205 3.758 3.960 0.004 0.000 0.214 149 G HA3 -0.205 3.758 3.960 0.004 0.000 0.214 149 G C 1.318 176.227 174.900 0.015 0.000 1.189 149 G CA 0.434 45.534 45.100 0.000 0.000 0.789 149 G HN 0.476 nan 8.290 nan 0.000 0.533 150 N N 1.113 119.819 118.700 0.010 0.000 2.091 150 N HA -0.154 4.589 4.740 0.004 0.000 0.193 150 N C 1.975 177.504 175.510 0.032 0.000 1.021 150 N CA 1.292 54.351 53.050 0.015 0.000 0.862 150 N CB -0.351 38.141 38.487 0.007 0.000 1.018 150 N HN 0.264 nan 8.380 nan 0.000 0.429 151 I N 0.929 121.525 120.570 0.043 0.000 2.315 151 I HA -0.141 4.031 4.170 0.004 0.000 0.248 151 I C 2.311 178.542 176.117 0.191 0.000 1.117 151 I CA 0.555 61.910 61.300 0.092 0.000 1.404 151 I CB -0.380 37.665 38.000 0.076 0.000 1.071 151 I HN -0.105 nan 8.210 nan 0.000 0.419 152 V N 0.428 120.417 119.914 0.126 0.000 2.453 152 V HA -0.220 3.903 4.120 0.004 0.000 0.247 152 V C 2.043 178.220 176.094 0.138 0.000 1.048 152 V CA 1.624 64.002 62.300 0.130 0.000 1.049 152 V CB -0.720 31.127 31.823 0.041 0.000 0.672 152 V HN 0.370 nan 8.190 nan 0.000 0.457 153 D N 0.627 121.077 120.400 0.084 0.000 2.077 153 D HA -0.176 4.467 4.640 0.004 0.000 0.193 153 D C 2.158 178.498 176.300 0.067 0.000 0.989 153 D CA 1.341 55.378 54.000 0.061 0.000 0.831 153 D CB -0.309 40.510 40.800 0.032 0.000 0.979 153 D HN 0.377 nan 8.370 nan 0.000 0.449 154 K N -0.102 120.322 120.400 0.041 0.000 2.144 154 K HA -0.194 4.129 4.320 0.004 0.000 0.209 154 K C 2.172 178.748 176.600 -0.040 0.000 1.047 154 K CA 1.012 57.287 56.287 -0.020 0.000 0.927 154 K CB -0.315 32.145 32.500 -0.067 0.000 0.716 154 K HN 0.076 nan 8.250 nan 0.000 0.454 155 F N 1.538 121.484 119.950 -0.007 0.000 2.146 155 F HA -0.165 4.364 4.527 0.004 0.000 0.298 155 F C 2.483 178.281 175.800 -0.003 0.000 1.096 155 F CA 1.371 59.368 58.000 -0.006 0.000 1.275 155 F CB -0.142 38.853 39.000 -0.010 0.000 1.008 155 F HN -0.021 nan 8.300 nan 0.000 0.480 156 K N 0.797 121.309 120.400 0.185 0.000 1.973 156 K HA -0.229 4.094 4.320 0.004 0.000 0.212 156 K C 1.846 178.485 176.600 0.064 0.000 1.047 156 K CA 2.059 58.409 56.287 0.106 0.000 0.937 156 K CB -0.425 32.118 32.500 0.071 0.000 0.721 156 K HN 0.229 nan 8.250 nan 0.000 0.440 157 E N -0.666 119.557 120.200 0.038 0.000 2.301 157 E HA -0.197 4.155 4.350 0.004 0.000 0.202 157 E C 1.669 178.270 176.600 0.002 0.000 1.017 157 E CA 1.099 57.507 56.400 0.013 0.000 0.831 157 E CB -0.208 29.491 29.700 -0.001 0.000 0.742 157 E HN 0.625 nan 8.360 nan 0.000 0.491 158 G N -1.106 107.692 108.800 -0.003 0.000 2.939 158 G HA2 0.210 4.172 3.960 0.004 0.000 0.210 158 G HA3 0.210 4.172 3.960 0.004 0.000 0.210 158 G C 0.984 175.894 174.900 0.018 0.000 1.160 158 G CA 0.383 45.473 45.100 -0.016 0.000 0.770 158 G HN 0.430 nan 8.290 nan 0.000 0.543 159 G N -0.111 108.715 108.800 0.042 0.000 2.491 159 G HA2 -0.259 3.704 3.960 0.004 0.000 0.203 159 G HA3 -0.259 3.704 3.960 0.004 0.000 0.203 159 G C 0.330 175.274 174.900 0.073 0.000 1.052 159 G CA 0.028 45.157 45.100 0.049 0.000 0.675 159 G HN 0.502 nan 8.290 nan 0.000 0.504 160 N N 1.423 120.194 118.700 0.118 0.000 2.518 160 N HA 0.356 5.098 4.740 0.004 0.000 0.266 160 N C 0.277 175.864 175.510 0.128 0.000 1.196 160 N CA 0.826 53.961 53.050 0.142 0.000 0.947 160 N CB 1.281 39.919 38.487 0.250 0.000 1.098 160 N HN 0.577 nan 8.380 nan 0.000 0.450 161 E N 1.287 121.527 120.200 0.066 0.000 2.846 161 E HA 0.068 4.420 4.350 0.004 0.000 0.211 161 E C -0.819 175.780 176.600 -0.001 0.000 0.975 161 E CA -0.097 56.327 56.400 0.040 0.000 1.211 161 E CB 0.233 29.954 29.700 0.034 0.000 1.052 161 E HN 0.545 nan 8.360 nan 0.000 0.487 162 K N 0.614 121.000 120.400 -0.023 0.000 2.478 162 K HA 0.466 4.789 4.320 0.004 0.000 0.236 162 K C -0.791 175.733 176.600 -0.126 0.000 1.021 162 K CA -0.617 55.640 56.287 -0.049 0.000 1.010 162 K CB 1.747 34.233 32.500 -0.024 0.000 1.331 162 K HN -0.178 nan 8.250 nan 0.000 0.470 163 V N 4.079 123.895 119.914 -0.163 0.000 2.914 163 V HA 0.542 4.665 4.120 0.004 0.000 0.314 163 V C -0.353 175.630 176.094 -0.185 0.000 1.084 163 V CA -0.952 61.181 62.300 -0.278 0.000 0.963 163 V CB 2.027 33.606 31.823 -0.407 0.000 1.025 163 V HN 0.678 nan 8.190 nan 0.000 0.432 164 I N 3.284 123.732 120.570 -0.204 0.000 2.689 164 I HA 0.514 4.687 4.170 0.004 0.000 0.299 164 I C -1.151 174.860 176.117 -0.177 0.000 1.059 164 I CA -0.735 60.470 61.300 -0.158 0.000 1.055 164 I CB 2.312 40.222 38.000 -0.150 0.000 1.243 164 I HN 0.314 nan 8.210 nan 0.000 0.425 165 L N 4.884 126.021 121.223 -0.143 0.000 2.319 165 L HA 0.436 4.778 4.340 0.004 0.000 0.281 165 L C -0.728 176.065 176.870 -0.129 0.000 1.005 165 L CA -0.449 54.314 54.840 -0.129 0.000 0.828 165 L CB 1.698 43.706 42.059 -0.085 0.000 1.227 165 L HN 0.570 nan 8.230 nan 0.000 0.415 166 C N 2.561 121.763 119.300 -0.163 0.000 2.319 166 C HA 0.444 4.907 4.460 0.004 0.000 0.335 166 C C -0.089 174.849 174.990 -0.086 0.000 1.274 166 C CA -0.404 58.518 59.018 -0.159 0.000 1.806 166 C CB 0.961 28.522 27.740 -0.298 0.000 2.329 166 C HN 0.792 nan 8.230 nan 0.000 0.524 167 D N 2.684 123.122 120.400 0.064 0.000 2.193 167 D HA 0.524 5.167 4.640 0.004 0.000 0.244 167 D C 0.169 176.606 176.300 0.227 0.000 1.064 167 D CA -0.350 53.727 54.000 0.129 0.000 0.845 167 D CB 0.761 41.722 40.800 0.269 0.000 1.148 167 D HN 0.639 nan 8.370 nan 0.000 0.464 168 R N 2.643 123.189 120.500 0.078 0.000 2.834 168 R HA 0.591 4.933 4.340 0.004 0.000 0.362 168 R C 0.631 176.985 176.300 0.090 0.000 1.147 168 R CA -0.405 55.754 56.100 0.098 0.000 1.125 168 R CB 0.168 30.412 30.300 -0.092 0.000 1.361 168 R HN 0.511 nan 8.270 nan 0.000 0.598 169 G N -0.089 108.776 108.800 0.108 0.000 2.888 169 G HA2 0.171 4.133 3.960 0.004 0.000 0.441 169 G HA3 0.171 4.133 3.960 0.004 0.000 0.441 169 G C -0.532 174.358 174.900 -0.016 0.000 1.461 169 G CA -0.443 44.679 45.100 0.036 0.000 0.897 169 G HN 0.902 nan 8.290 nan 0.000 0.547 170 A N 0.439 123.250 122.820 -0.014 0.000 2.449 170 A HA 0.751 5.074 4.320 0.004 0.000 0.302 170 A C 0.180 177.809 177.584 0.075 0.000 1.048 170 A CA -0.424 51.616 52.037 0.004 0.000 0.708 170 A CB 1.107 20.085 19.000 -0.037 0.000 1.274 170 A HN 1.029 nan 8.150 nan 0.000 0.410 171 N N 0.435 119.198 118.700 0.106 0.000 2.219 171 N HA -0.026 4.717 4.740 0.004 0.000 0.263 171 N C -1.352 174.277 175.510 0.199 0.000 1.269 171 N CA 1.341 54.476 53.050 0.141 0.000 0.831 171 N CB 0.070 38.631 38.487 0.123 0.000 1.059 171 N HN 0.539 nan 8.380 nan 0.000 0.475 172 F N 2.190 122.141 119.950 0.002 0.000 2.809 172 F HA 0.390 4.919 4.527 0.004 0.000 0.369 172 F C 0.546 176.332 175.800 -0.024 0.000 1.225 172 F CA 0.354 58.344 58.000 -0.015 0.000 1.201 172 F CB -0.007 38.991 39.000 -0.002 0.000 1.527 172 F HN 0.686 nan 8.300 nan 0.000 0.565 173 G N 2.174 110.815 108.800 -0.266 0.000 2.568 173 G HA2 -0.248 3.714 3.960 0.004 0.000 0.222 173 G HA3 -0.248 3.714 3.960 0.004 0.000 0.222 173 G C -1.523 173.263 174.900 -0.189 0.000 1.321 173 G CA -0.650 44.256 45.100 -0.323 0.000 0.893 173 G HN 0.377 nan 8.290 nan 0.000 0.569 174 Y N 2.100 122.380 120.300 -0.033 0.000 2.323 174 Y HA 0.456 5.008 4.550 0.004 0.000 0.331 174 Y C 0.951 176.867 175.900 0.026 0.000 1.092 174 Y CA 0.233 58.333 58.100 -0.000 0.000 1.150 174 Y CB 1.071 39.525 38.460 -0.010 0.000 1.200 174 Y HN 0.627 nan 8.280 nan 0.000 0.472 175 D N 2.087 122.620 120.400 0.220 0.000 2.705 175 D HA -0.294 4.349 4.640 0.004 0.000 0.240 175 D C -0.575 175.811 176.300 0.142 0.000 1.137 175 D CA 0.848 54.939 54.000 0.152 0.000 0.677 175 D CB -0.998 39.875 40.800 0.121 0.000 1.049 175 D HN 0.807 nan 8.370 nan 0.000 0.427 176 N N -0.281 118.512 118.700 0.154 0.000 2.710 176 N HA 0.438 5.180 4.740 0.004 0.000 0.257 176 N C -1.477 174.147 175.510 0.189 0.000 1.140 176 N CA -0.596 52.557 53.050 0.172 0.000 0.953 176 N CB 1.473 40.089 38.487 0.214 0.000 1.664 176 N HN -0.040 nan 8.380 nan 0.000 0.497 177 L N 2.268 123.585 121.223 0.156 0.000 2.362 177 L HA 0.757 5.099 4.340 0.004 0.000 0.271 177 L C -0.770 176.136 176.870 0.060 0.000 1.002 177 L CA -0.991 53.923 54.840 0.123 0.000 0.818 177 L CB 2.026 44.148 42.059 0.105 0.000 1.298 177 L HN 0.308 nan 8.230 nan 0.000 0.420 178 V N 3.211 123.119 119.914 -0.009 0.000 2.760 178 V HA 0.496 4.619 4.120 0.004 0.000 0.309 178 V C -0.881 175.153 176.094 -0.101 0.000 1.077 178 V CA -0.501 61.714 62.300 -0.142 0.000 0.910 178 V CB 2.599 34.145 31.823 -0.462 0.000 1.008 178 V HN 0.393 nan 8.190 nan 0.000 0.424 179 V N 5.563 125.430 119.914 -0.078 0.000 2.334 179 V HA 0.302 4.424 4.120 0.004 0.000 0.267 179 V C 0.053 176.007 176.094 -0.234 0.000 1.040 179 V CA -0.418 61.810 62.300 -0.120 0.000 0.866 179 V CB 1.184 33.003 31.823 -0.006 0.000 1.019 179 V HN 0.940 nan 8.190 nan 0.000 0.468 180 D N 5.459 125.680 120.400 -0.298 0.000 2.363 180 D HA 0.069 4.711 4.640 0.004 0.000 0.263 180 D C 1.043 177.062 176.300 -0.468 0.000 1.258 180 D CA -0.110 53.704 54.000 -0.310 0.000 0.907 180 D CB 1.044 41.679 40.800 -0.275 0.000 1.107 180 D HN 0.303 nan 8.370 nan 0.000 0.495 181 M N 3.523 122.928 119.600 -0.325 0.000 2.374 181 M HA -0.081 4.401 4.480 0.004 0.000 0.264 181 M C 1.546 177.660 176.300 -0.310 0.000 1.067 181 M CA 0.742 55.863 55.300 -0.298 0.000 1.103 181 M CB -0.297 32.261 32.600 -0.070 0.000 1.402 181 M HN 0.517 nan 8.290 nan 0.000 0.444 182 L N -1.119 119.945 121.223 -0.264 0.000 2.610 182 L HA 0.019 4.361 4.340 0.004 0.000 0.232 182 L C 2.308 179.023 176.870 -0.259 0.000 1.149 182 L CA 0.071 54.796 54.840 -0.191 0.000 0.872 182 L CB -0.990 40.988 42.059 -0.135 0.000 0.992 182 L HN 0.298 nan 8.230 nan 0.000 0.447 183 G N 0.564 109.079 108.800 -0.476 0.000 2.434 183 G HA2 -0.241 3.721 3.960 0.004 0.000 0.214 183 G HA3 -0.241 3.721 3.960 0.004 0.000 0.214 183 G C 1.199 175.886 174.900 -0.354 0.000 1.202 183 G CA 0.417 45.232 45.100 -0.474 0.000 0.788 183 G HN 0.141 nan 8.290 nan 0.000 0.539 184 F N 1.771 121.629 119.950 -0.153 0.000 2.048 184 F HA -0.196 4.333 4.527 0.004 0.000 0.296 184 F C 3.127 178.869 175.800 -0.096 0.000 1.109 184 F CA 1.439 59.357 58.000 -0.136 0.000 1.214 184 F CB -1.246 37.660 39.000 -0.156 0.000 0.963 184 F HN 0.113 nan 8.300 nan 0.000 0.491 185 S N 0.233 115.980 115.700 0.078 0.000 2.351 185 S HA -0.183 4.289 4.470 0.004 0.000 0.220 185 S C 2.151 176.745 174.600 -0.010 0.000 1.035 185 S CA 1.579 59.794 58.200 0.026 0.000 1.031 185 S CB -0.652 62.550 63.200 0.004 0.000 0.928 185 S HN 0.284 nan 8.310 nan 0.000 0.433 186 I N 1.248 121.791 120.570 -0.046 0.000 2.315 186 I HA -0.261 3.911 4.170 0.004 0.000 0.251 186 I C 2.297 178.387 176.117 -0.044 0.000 1.125 186 I CA 1.242 62.510 61.300 -0.053 0.000 1.392 186 I CB -0.305 37.648 38.000 -0.079 0.000 1.065 186 I HN 0.331 nan 8.210 nan 0.000 0.424 187 M N -0.339 119.236 119.600 -0.042 0.000 2.254 187 M HA -0.150 4.333 4.480 0.004 0.000 0.265 187 M C 2.197 178.489 176.300 -0.014 0.000 1.066 187 M CA 1.465 56.746 55.300 -0.032 0.000 1.123 187 M CB -0.237 32.349 32.600 -0.022 0.000 1.388 187 M HN 0.089 nan 8.290 nan 0.000 0.425 188 K N 0.704 121.105 120.400 0.001 0.000 1.991 188 K HA -0.200 4.123 4.320 0.004 0.000 0.212 188 K C 1.916 178.512 176.600 -0.007 0.000 1.049 188 K CA 1.544 57.832 56.287 0.002 0.000 0.932 188 K CB -0.315 32.191 32.500 0.010 0.000 0.717 188 K HN 0.208 nan 8.250 nan 0.000 0.441 189 K N 1.325 121.719 120.400 -0.009 0.000 1.977 189 K HA -0.245 4.078 4.320 0.004 0.000 0.231 189 K C 2.003 178.596 176.600 -0.012 0.000 1.040 189 K CA 2.639 58.919 56.287 -0.011 0.000 1.029 189 K CB -0.711 31.780 32.500 -0.015 0.000 0.737 189 K HN 0.140 nan 8.250 nan 0.000 0.446 190 V N 0.272 120.176 119.914 -0.016 0.000 2.764 190 V HA -0.194 3.928 4.120 0.004 0.000 0.261 190 V C 1.857 177.944 176.094 -0.011 0.000 1.108 190 V CA 2.506 64.797 62.300 -0.015 0.000 1.129 190 V CB -0.777 31.034 31.823 -0.020 0.000 0.701 190 V HN 0.569 nan 8.190 nan 0.000 0.495 191 S N -0.575 115.118 115.700 -0.013 0.000 2.556 191 S HA 0.494 4.966 4.470 0.004 0.000 0.216 191 S C 1.467 176.062 174.600 -0.008 0.000 0.970 191 S CA 0.460 58.654 58.200 -0.011 0.000 0.912 191 S CB 0.280 63.467 63.200 -0.022 0.000 0.790 191 S HN 2.041 nan 8.310 nan 0.000 0.504 192 G N 2.557 111.353 108.800 -0.006 0.000 2.255 192 G HA2 -0.236 3.726 3.960 0.004 0.000 0.239 192 G HA3 -0.236 3.726 3.960 0.004 0.000 0.239 192 G C 0.127 175.025 174.900 -0.004 0.000 1.083 192 G CA -0.292 44.806 45.100 -0.003 0.000 0.826 192 G HN 0.393 nan 8.290 nan 0.000 0.493 193 N N -1.660 117.037 118.700 -0.005 0.000 2.693 193 N HA -0.209 4.533 4.740 0.004 0.000 0.249 193 N C 0.821 176.328 175.510 -0.005 0.000 1.119 193 N CA 1.517 54.565 53.050 -0.002 0.000 0.717 193 N CB -1.170 37.318 38.487 0.001 0.000 1.071 193 N HN 0.983 nan 8.380 nan 0.000 0.555 194 S N 0.424 116.117 115.700 -0.013 0.000 2.580 194 S HA 0.168 4.640 4.470 0.004 0.000 0.261 194 S C -2.129 172.460 174.600 -0.020 0.000 1.366 194 S CA -0.554 57.633 58.200 -0.021 0.000 0.996 194 S CB 0.503 63.681 63.200 -0.037 0.000 0.902 194 S HN 0.014 nan 8.310 nan 0.000 0.566 195 P HA 0.199 nan 4.420 nan 0.000 0.271 195 P C -1.428 175.846 177.300 -0.043 0.000 1.220 195 P CA -0.120 62.969 63.100 -0.018 0.000 0.768 195 P CB 0.566 32.265 31.700 -0.002 0.000 0.848 196 V N 5.681 125.574 119.914 -0.035 0.000 2.459 196 V HA 0.546 4.668 4.120 0.004 0.000 0.295 196 V C 0.386 176.425 176.094 -0.090 0.000 1.029 196 V CA -0.469 61.803 62.300 -0.047 0.000 0.874 196 V CB 1.270 33.093 31.823 0.000 0.000 0.985 196 V HN 0.416 nan 8.190 nan 0.000 0.438 197 I N 1.094 121.597 120.570 -0.111 0.000 2.865 197 I HA 0.655 4.828 4.170 0.004 0.000 0.302 197 I C -1.609 174.499 176.117 -0.016 0.000 1.140 197 I CA -0.782 60.444 61.300 -0.122 0.000 1.021 197 I CB 2.430 40.285 38.000 -0.241 0.000 1.233 197 I HN 0.437 nan 8.210 nan 0.000 0.427 198 F N 4.008 123.833 119.950 -0.209 0.000 2.404 198 F HA 0.428 4.958 4.527 0.004 0.000 0.354 198 F C -0.219 175.572 175.800 -0.015 0.000 1.122 198 F CA -1.087 56.843 58.000 -0.117 0.000 1.080 198 F CB 1.026 39.888 39.000 -0.230 0.000 1.131 198 F HN 0.571 nan 8.300 nan 0.000 0.471 199 D N 6.075 126.583 120.400 0.180 0.000 2.524 199 D HA 0.081 4.723 4.640 0.004 0.000 0.222 199 D C 0.930 177.057 176.300 -0.288 0.000 1.142 199 D CA 0.052 54.023 54.000 -0.049 0.000 0.973 199 D CB 0.685 41.361 40.800 -0.206 0.000 1.025 199 D HN 0.443 nan 8.370 nan 0.000 0.519 200 V N 3.660 123.203 119.914 -0.620 0.000 2.270 200 V HA -0.222 3.900 4.120 0.004 0.000 0.245 200 V C 2.191 178.124 176.094 -0.269 0.000 1.043 200 V CA 2.932 64.773 62.300 -0.766 0.000 1.014 200 V CB -0.640 30.767 31.823 -0.693 0.000 0.645 200 V HN 0.740 nan 8.190 nan 0.000 0.447 201 T N -2.876 111.602 114.554 -0.128 0.000 2.822 201 T HA -0.305 4.047 4.350 0.004 0.000 0.270 201 T C 1.681 176.349 174.700 -0.052 0.000 1.064 201 T CA 2.259 64.310 62.100 -0.082 0.000 1.131 201 T CB -0.814 68.015 68.868 -0.065 0.000 0.858 201 T HN 0.774 nan 8.240 nan 0.000 0.483 202 H N 0.185 119.230 119.070 -0.041 0.000 2.544 202 H HA 0.531 5.089 4.556 0.004 0.000 0.269 202 H C 2.420 177.737 175.328 -0.018 0.000 0.970 202 H CA 0.278 56.308 56.048 -0.029 0.000 1.219 202 H CB 0.058 29.777 29.762 -0.071 0.000 1.421 202 H HN 0.488 nan 8.280 nan 0.000 0.555 203 A N 0.125 123.003 122.820 0.097 0.000 2.206 203 A HA 0.031 4.354 4.320 0.004 0.000 0.211 203 A C 1.694 179.338 177.584 0.101 0.000 1.158 203 A CA 0.526 52.640 52.037 0.128 0.000 0.761 203 A CB -0.101 19.043 19.000 0.241 0.000 0.801 203 A HN 0.369 nan 8.150 nan 0.000 0.473 204 L N -1.611 119.651 121.223 0.064 0.000 2.616 204 L HA 0.147 4.490 4.340 0.004 0.000 0.229 204 L C 0.205 177.114 176.870 0.064 0.000 1.110 204 L CA -0.073 54.799 54.840 0.052 0.000 0.884 204 L CB -0.197 41.870 42.059 0.014 0.000 1.115 204 L HN 0.505 nan 8.230 nan 0.000 0.481 219 A N 0.410 123.222 122.820 -0.014 0.000 2.167 219 A HA -0.071 4.251 4.320 0.004 0.000 0.214 219 A C 1.371 178.957 177.584 0.002 0.000 1.151 219 A CA 1.065 53.097 52.037 -0.008 0.000 0.735 219 A CB -0.221 18.781 19.000 0.004 0.000 0.802 219 A HN 0.609 nan 8.150 nan 0.000 0.467 220 Q N -0.667 119.135 119.800 0.004 0.000 2.297 220 Q HA -0.050 4.293 4.340 0.004 0.000 0.204 220 Q C 1.848 177.859 176.000 0.018 0.000 0.962 220 Q CA 0.972 56.786 55.803 0.019 0.000 0.879 220 Q CB -0.241 28.510 28.738 0.023 0.000 0.947 220 Q HN 0.465 nan 8.270 nan 0.000 0.462 221 V N 1.154 121.054 119.914 -0.023 0.000 2.370 221 V HA -0.379 3.744 4.120 0.004 0.000 0.252 221 V C 2.130 178.233 176.094 0.015 0.000 1.068 221 V CA 2.075 64.339 62.300 -0.060 0.000 1.061 221 V CB -0.903 30.818 31.823 -0.170 0.000 0.656 221 V HN 0.457 nan 8.190 nan 0.000 0.455 222 A N 0.694 123.550 122.820 0.059 0.000 1.823 222 A HA -0.225 4.097 4.320 0.004 0.000 0.214 222 A C 2.211 179.912 177.584 0.194 0.000 1.225 222 A CA 1.603 53.783 52.037 0.237 0.000 0.604 222 A CB -0.805 18.316 19.000 0.200 0.000 0.878 222 A HN 0.721 nan 8.150 nan 0.000 0.450 223 E N -0.127 120.147 120.200 0.124 0.000 2.136 223 E HA -0.266 4.087 4.350 0.004 0.000 0.202 223 E C 1.851 178.520 176.600 0.113 0.000 1.019 223 E CA 1.683 58.143 56.400 0.100 0.000 0.819 223 E CB -0.585 29.158 29.700 0.072 0.000 0.739 223 E HN 0.431 nan 8.360 nan 0.000 0.458 224 L N 0.741 122.036 121.223 0.120 0.000 2.156 224 L HA 0.023 4.366 4.340 0.004 0.000 0.208 224 L C 2.326 179.342 176.870 0.244 0.000 1.095 224 L CA 2.008 56.946 54.840 0.164 0.000 0.770 224 L CB -0.934 41.208 42.059 0.138 0.000 0.914 224 L HN 0.308 nan 8.230 nan 0.000 0.439 225 A N -0.388 122.546 122.820 0.189 0.000 2.072 225 A HA -0.090 4.232 4.320 0.004 0.000 0.216 225 A C 2.300 179.970 177.584 0.143 0.000 1.156 225 A CA 0.421 52.569 52.037 0.186 0.000 0.701 225 A CB -0.322 18.808 19.000 0.215 0.000 0.816 225 A HN 0.385 nan 8.150 nan 0.000 0.458 226 R N -0.346 120.228 120.500 0.124 0.000 2.062 226 R HA -0.074 4.269 4.340 0.004 0.000 0.231 226 R C 2.572 178.912 176.300 0.067 0.000 1.136 226 R CA 1.218 57.355 56.100 0.063 0.000 0.948 226 R CB -0.477 29.861 30.300 0.064 0.000 0.845 226 R HN 0.482 nan 8.270 nan 0.000 0.430 227 A N 0.774 123.653 122.820 0.098 0.000 1.869 227 A HA -0.189 4.133 4.320 0.004 0.000 0.218 227 A C 2.392 180.019 177.584 0.072 0.000 1.203 227 A CA 2.148 54.236 52.037 0.083 0.000 0.638 227 A CB -1.560 17.498 19.000 0.096 0.000 0.831 227 A HN 0.523 nan 8.150 nan 0.000 0.450 228 G N -1.351 107.519 108.800 0.117 0.000 2.475 228 G HA2 -0.267 3.696 3.960 0.004 0.000 0.220 228 G HA3 -0.267 3.696 3.960 0.004 0.000 0.220 228 G C 1.507 176.330 174.900 -0.127 0.000 1.125 228 G CA 1.394 46.476 45.100 -0.030 0.000 0.755 228 G HN 0.387 nan 8.290 nan 0.000 0.565 229 M N 0.817 120.383 119.600 -0.056 0.000 2.200 229 M HA 0.104 4.586 4.480 0.004 0.000 0.265 229 M C 2.811 179.091 176.300 -0.034 0.000 1.066 229 M CA 1.122 56.366 55.300 -0.094 0.000 1.127 229 M CB -0.744 31.789 32.600 -0.111 0.000 1.379 229 M HN 0.295 nan 8.290 nan 0.000 0.420 230 A N -0.460 122.362 122.820 0.003 0.000 2.255 230 A HA 0.118 4.440 4.320 0.004 0.000 0.206 230 A C 1.983 179.585 177.584 0.029 0.000 1.193 230 A CA 0.594 52.655 52.037 0.040 0.000 0.794 230 A CB -0.537 18.489 19.000 0.044 0.000 0.794 230 A HN 0.298 nan 8.150 nan 0.000 0.481 231 V N -1.282 118.633 119.914 0.002 0.000 3.621 231 V HA 0.368 4.490 4.120 0.004 0.000 0.263 231 V C 1.152 177.247 176.094 0.001 0.000 1.272 231 V CA 0.768 63.073 62.300 0.008 0.000 1.080 231 V CB -0.517 31.331 31.823 0.042 0.000 0.816 231 V HN 1.072 nan 8.190 nan 0.000 0.451 232 G N 1.394 110.181 108.800 -0.021 0.000 3.269 232 G HA2 -0.111 3.851 3.960 0.004 0.000 0.668 232 G HA3 -0.111 3.851 3.960 0.004 0.000 0.668 232 G C -0.962 173.898 174.900 -0.066 0.000 1.100 232 G CA -0.290 44.805 45.100 -0.008 0.000 0.940 232 G HN 0.294 nan 8.290 nan 0.000 0.438 233 L N 1.010 122.179 121.223 -0.091 0.000 2.257 233 L HA 0.872 5.214 4.340 0.004 0.000 0.257 233 L C 1.319 178.181 176.870 -0.013 0.000 1.033 233 L CA -0.889 53.872 54.840 -0.131 0.000 0.835 233 L CB 1.863 43.745 42.059 -0.295 0.000 1.398 233 L HN 0.764 nan 8.230 nan 0.000 0.429 234 A N 0.153 122.976 122.820 0.004 0.000 2.359 234 A HA 0.614 4.936 4.320 0.004 0.000 0.240 234 A C 0.699 178.410 177.584 0.212 0.000 1.306 234 A CA 0.487 52.582 52.037 0.097 0.000 0.898 234 A CB -0.904 18.139 19.000 0.072 0.000 0.956 234 A HN 1.081 nan 8.150 nan 0.000 0.497 235 G N -1.718 107.181 108.800 0.165 0.000 2.353 235 G HA2 0.237 4.200 3.960 0.004 0.000 0.615 235 G HA3 0.237 4.200 3.960 0.004 0.000 0.615 235 G C -1.115 173.792 174.900 0.012 0.000 1.280 235 G CA -0.654 44.606 45.100 0.267 0.000 1.000 235 G HN 0.444 nan 8.290 nan 0.000 0.516 236 L N -0.950 120.285 121.223 0.020 0.000 2.299 236 L HA 0.962 5.305 4.340 0.004 0.000 0.268 236 L C -0.246 176.763 176.870 0.233 0.000 1.012 236 L CA -0.870 53.987 54.840 0.029 0.000 0.816 236 L CB 1.504 43.494 42.059 -0.115 0.000 1.355 236 L HN 0.827 nan 8.230 nan 0.000 0.457 237 F N 1.688 121.637 119.950 -0.002 0.000 3.034 237 F HA 0.598 5.127 4.527 0.004 0.000 0.371 237 F C -1.083 174.708 175.800 -0.014 0.000 1.233 237 F CA -0.485 57.520 58.000 0.009 0.000 1.134 237 F CB 0.478 39.429 39.000 -0.082 0.000 1.495 237 F HN 0.278 nan 8.300 nan 0.000 0.563 238 I N 3.441 124.000 120.570 -0.019 0.000 3.217 238 I HA 0.595 4.767 4.170 0.004 0.000 0.308 238 I C -1.142 174.956 176.117 -0.030 0.000 1.091 238 I CA -0.603 60.726 61.300 0.049 0.000 1.013 238 I CB 2.088 40.175 38.000 0.145 0.000 1.250 238 I HN 0.551 nan 8.210 nan 0.000 0.496 239 E N 2.188 122.419 120.200 0.052 0.000 2.352 239 E HA 0.667 5.020 4.350 0.004 0.000 0.280 239 E C -1.748 174.897 176.600 0.075 0.000 0.930 239 E CA -0.908 55.532 56.400 0.066 0.000 0.765 239 E CB 2.222 31.933 29.700 0.018 0.000 1.219 239 E HN 0.635 nan 8.360 nan 0.000 0.434 240 A N 2.127 125.008 122.820 0.101 0.000 2.572 240 A HA 0.630 4.952 4.320 0.004 0.000 0.295 240 A C -1.714 175.922 177.584 0.087 0.000 1.072 240 A CA -0.575 51.488 52.037 0.042 0.000 0.691 240 A CB 1.850 20.817 19.000 -0.056 0.000 1.291 240 A HN 0.618 nan 8.150 nan 0.000 0.404 241 H N 1.144 120.212 119.070 -0.004 0.000 2.637 241 H HA 0.414 4.972 4.556 0.004 0.000 0.363 241 H C -2.336 172.997 175.328 0.009 0.000 1.131 241 H CA -1.590 54.469 56.048 0.019 0.000 1.183 241 H CB 2.770 32.547 29.762 0.026 0.000 1.637 241 H HN 0.296 nan 8.280 nan 0.000 0.531 242 P HA -0.068 nan 4.420 nan 0.000 0.217 242 P C -0.201 177.189 177.300 0.150 0.000 1.150 242 P CA 1.322 64.454 63.100 0.053 0.000 0.832 242 P CB 0.432 32.120 31.700 -0.019 0.000 0.787 243 D N -2.623 117.974 120.400 0.329 0.000 2.513 243 D HA 0.174 4.817 4.640 0.004 0.000 0.295 243 D C -1.922 174.464 176.300 0.142 0.000 1.202 243 D CA -2.094 52.037 54.000 0.219 0.000 0.849 243 D CB 0.171 41.088 40.800 0.196 0.000 1.116 243 D HN -0.095 nan 8.370 nan 0.000 0.502 244 P HA -0.178 nan 4.420 nan 0.000 0.214 244 P C 1.151 178.418 177.300 -0.055 0.000 1.163 244 P CA 1.099 64.185 63.100 -0.023 0.000 0.889 244 P CB 0.385 32.088 31.700 0.006 0.000 0.790 245 E N -1.657 118.523 120.200 -0.033 0.000 2.113 245 E HA -0.287 4.065 4.350 0.004 0.000 0.210 245 E C 2.153 178.668 176.600 -0.141 0.000 1.040 245 E CA 1.474 57.819 56.400 -0.091 0.000 0.847 245 E CB -0.444 29.192 29.700 -0.107 0.000 0.755 245 E HN 0.446 nan 8.360 nan 0.000 0.459 246 H N -0.927 118.119 119.070 -0.040 0.000 2.306 246 H HA 0.115 4.674 4.556 0.004 0.000 0.307 246 H C 2.012 177.294 175.328 -0.076 0.000 1.061 246 H CA 1.191 57.215 56.048 -0.041 0.000 1.359 246 H CB -0.301 29.451 29.762 -0.018 0.000 1.407 246 H HN 0.187 nan 8.280 nan 0.000 0.517 247 A N 1.501 124.315 122.820 -0.010 0.000 2.272 247 A HA -0.148 4.174 4.320 0.004 0.000 0.213 247 A C 1.500 178.999 177.584 -0.142 0.000 1.183 247 A CA 0.369 52.309 52.037 -0.162 0.000 0.719 247 A CB -0.815 17.824 19.000 -0.603 0.000 0.771 247 A HN 0.312 nan 8.150 nan 0.000 0.484 248 K N 0.747 121.089 120.400 -0.097 0.000 1.826 248 K HA 0.014 4.337 4.320 0.004 0.000 0.214 248 K C -0.163 176.413 176.600 -0.039 0.000 1.139 248 K CA -0.028 56.215 56.287 -0.073 0.000 1.311 248 K CB -1.147 31.312 32.500 -0.068 0.000 1.014 248 K HN 0.526 nan 8.250 nan 0.000 0.272 249 C N 1.675 120.955 119.300 -0.034 0.000 2.050 249 C HA 0.492 4.955 4.460 0.004 0.000 0.222 249 C C 0.517 175.510 174.990 0.006 0.000 2.975 249 C CA -0.766 58.251 59.018 -0.002 0.000 1.922 249 C CB 0.537 28.286 27.740 0.015 0.000 2.650 249 C HN 0.760 nan 8.230 nan 0.000 0.318 250 D N -1.954 118.461 120.400 0.025 0.000 2.801 250 D HA 0.575 5.217 4.640 0.004 0.000 0.277 250 D C 0.318 176.651 176.300 0.054 0.000 1.125 250 D CA 1.082 55.104 54.000 0.036 0.000 1.102 250 D CB 1.547 42.373 40.800 0.043 0.000 1.400 250 D HN 0.934 nan 8.370 nan 0.000 0.601 251 G N 0.063 108.910 108.800 0.079 0.000 2.709 251 G HA2 -0.147 3.816 3.960 0.004 0.000 0.228 251 G HA3 -0.147 3.816 3.960 0.004 0.000 0.228 251 G C -2.520 172.439 174.900 0.098 0.000 1.215 251 G CA -0.386 44.791 45.100 0.127 0.000 1.003 251 G HN 0.443 nan 8.290 nan 0.000 0.584 252 P HA 0.423 nan 4.420 nan 0.000 0.306 252 P C -0.130 177.121 177.300 -0.081 0.000 1.301 252 P CA 0.794 63.780 63.100 -0.191 0.000 0.744 252 P CB 0.294 31.593 31.700 -0.669 0.000 1.400 253 S N -2.189 113.453 115.700 -0.097 0.000 2.779 253 S HA 0.738 5.211 4.470 0.004 0.000 0.293 253 S C -0.469 174.094 174.600 -0.063 0.000 1.150 253 S CA -0.849 57.317 58.200 -0.056 0.000 1.057 253 S CB 0.824 64.004 63.200 -0.035 0.000 1.021 253 S HN 0.551 nan 8.310 nan 0.000 0.485 254 A N 2.795 125.592 122.820 -0.039 0.000 2.296 254 A HA 0.756 5.078 4.320 0.004 0.000 0.264 254 A C -0.080 177.480 177.584 -0.040 0.000 1.097 254 A CA -0.628 51.399 52.037 -0.016 0.000 0.811 254 A CB 0.249 19.282 19.000 0.056 0.000 1.072 254 A HN 1.078 nan 8.150 nan 0.000 0.495 255 L N 0.123 121.315 121.223 -0.052 0.000 2.375 255 L HA 0.589 4.931 4.340 0.004 0.000 0.268 255 L C -2.428 174.401 176.870 -0.068 0.000 1.058 255 L CA -1.892 52.878 54.840 -0.117 0.000 0.803 255 L CB 1.424 43.358 42.059 -0.209 0.000 1.212 255 L HN 0.290 nan 8.230 nan 0.000 0.451 256 P HA 0.178 nan 4.420 nan 0.000 0.266 256 P C 0.933 178.217 177.300 -0.027 0.000 1.586 256 P CA -0.064 63.017 63.100 -0.032 0.000 1.088 256 P CB 0.584 32.266 31.700 -0.031 0.000 1.584 257 L N 2.970 124.182 121.223 -0.018 0.000 2.169 257 L HA -0.435 3.907 4.340 0.004 0.000 0.244 257 L C 2.219 179.154 176.870 0.108 0.000 1.122 257 L CA 2.484 57.324 54.840 0.001 0.000 0.848 257 L CB -1.080 40.988 42.059 0.015 0.000 0.953 257 L HN 0.321 nan 8.230 nan 0.000 0.447 258 A N -0.735 122.132 122.820 0.079 0.000 1.923 258 A HA -0.304 4.018 4.320 0.004 0.000 0.222 258 A C 1.864 179.542 177.584 0.157 0.000 1.258 258 A CA 2.488 54.575 52.037 0.083 0.000 0.670 258 A CB -0.646 18.361 19.000 0.012 0.000 0.834 258 A HN 0.515 nan 8.150 nan 0.000 0.470 259 K N 0.032 120.480 120.400 0.079 0.000 2.643 259 K HA 0.097 4.420 4.320 0.004 0.000 0.193 259 K C 1.478 178.139 176.600 0.101 0.000 1.027 259 K CA 0.093 56.425 56.287 0.075 0.000 1.033 259 K CB -0.552 31.960 32.500 0.021 0.000 0.827 259 K HN 0.651 nan 8.250 nan 0.000 0.500 260 L N 0.833 122.096 121.223 0.067 0.000 1.961 260 L HA -0.265 4.078 4.340 0.004 0.000 0.210 260 L C 2.546 179.487 176.870 0.118 0.000 1.072 260 L CA 1.784 56.621 54.840 -0.005 0.000 0.749 260 L CB -0.216 41.554 42.059 -0.482 0.000 0.889 260 L HN 0.295 nan 8.230 nan 0.000 0.432 261 E N 0.297 120.531 120.200 0.056 0.000 2.013 261 E HA -0.229 4.124 4.350 0.004 0.000 0.202 261 E C -0.765 175.902 176.600 0.110 0.000 1.018 261 E CA 2.050 58.501 56.400 0.085 0.000 0.834 261 E CB -1.010 28.757 29.700 0.113 0.000 0.770 261 E HN 0.332 nan 8.360 nan 0.000 0.459 262 P HA -0.198 nan 4.420 nan 0.000 0.219 262 P C 1.333 178.717 177.300 0.141 0.000 1.144 262 P CA 1.202 64.367 63.100 0.108 0.000 0.806 262 P CB -0.257 31.503 31.700 0.101 0.000 0.771 263 F N 0.740 120.710 119.950 0.033 0.000 2.187 263 F HA 0.008 4.537 4.527 0.004 0.000 0.295 263 F C 2.144 177.977 175.800 0.056 0.000 1.091 263 F CA 0.934 58.956 58.000 0.037 0.000 1.308 263 F CB -0.989 38.029 39.000 0.030 0.000 1.030 263 F HN -0.311 nan 8.300 nan 0.000 0.487 264 L N 0.392 121.542 121.223 -0.121 0.000 2.456 264 L HA -0.136 4.206 4.340 0.004 0.000 0.224 264 L C 2.088 178.898 176.870 -0.100 0.000 1.148 264 L CA 0.949 55.681 54.840 -0.180 0.000 0.825 264 L CB -0.529 41.556 42.059 0.044 0.000 0.937 264 L HN 0.178 nan 8.230 nan 0.000 0.450 265 K N -0.697 119.667 120.400 -0.059 0.000 2.167 265 K HA -0.105 4.218 4.320 0.004 0.000 0.203 265 K C 2.055 178.624 176.600 -0.052 0.000 1.052 265 K CA 0.570 56.840 56.287 -0.028 0.000 0.956 265 K CB 0.051 32.551 32.500 -0.000 0.000 0.735 265 K HN 0.301 nan 8.250 nan 0.000 0.451 266 Q N 0.255 119.992 119.800 -0.104 0.000 2.096 266 Q HA -0.118 4.224 4.340 0.004 0.000 0.204 266 Q C 2.135 178.063 176.000 -0.119 0.000 0.982 266 Q CA 1.248 56.987 55.803 -0.105 0.000 0.850 266 Q CB -0.069 28.586 28.738 -0.138 0.000 0.901 266 Q HN 0.382 nan 8.270 nan 0.000 0.422 267 M N 0.464 119.951 119.600 -0.188 0.000 2.098 267 M HA -0.093 4.389 4.480 0.004 0.000 0.262 267 M C 2.124 178.440 176.300 0.027 0.000 1.072 267 M CA 1.255 56.482 55.300 -0.121 0.000 1.133 267 M CB -1.013 31.495 32.600 -0.153 0.000 1.344 267 M HN 0.084 nan 8.290 nan 0.000 0.414 268 K N 0.708 121.146 120.400 0.064 0.000 2.020 268 K HA -0.113 4.209 4.320 0.004 0.000 0.212 268 K C 1.789 178.403 176.600 0.024 0.000 1.050 268 K CA 1.745 58.071 56.287 0.066 0.000 0.929 268 K CB -0.175 32.340 32.500 0.026 0.000 0.714 268 K HN 0.306 nan 8.250 nan 0.000 0.443 269 A N 0.731 123.552 122.820 0.002 0.000 2.272 269 A HA -0.100 4.223 4.320 0.004 0.000 0.213 269 A C 1.475 179.061 177.584 0.003 0.000 1.183 269 A CA 0.978 53.012 52.037 -0.005 0.000 0.719 269 A CB -0.282 18.715 19.000 -0.004 0.000 0.771 269 A HN 0.243 nan 8.150 nan 0.000 0.484 270 I N -1.966 118.613 120.570 0.014 0.000 3.674 270 I HA 0.032 4.204 4.170 0.004 0.000 0.248 270 I C 1.824 177.967 176.117 0.045 0.000 1.134 270 I CA 1.043 62.361 61.300 0.030 0.000 1.519 270 I CB -1.360 36.647 38.000 0.012 0.000 1.598 270 I HN 0.346 nan 8.210 nan 0.000 0.442 271 D N 1.428 121.870 120.400 0.070 0.000 2.239 271 D HA -0.243 4.399 4.640 0.004 0.000 0.202 271 D C 1.461 177.814 176.300 0.088 0.000 0.993 271 D CA 1.759 55.837 54.000 0.129 0.000 0.874 271 D CB 0.254 41.270 40.800 0.360 0.000 0.922 271 D HN 0.221 nan 8.370 nan 0.000 0.464 272 D N -0.585 119.837 120.400 0.038 0.000 2.355 272 D HA -0.042 4.601 4.640 0.004 0.000 0.233 272 D C 1.910 178.158 176.300 -0.087 0.000 0.997 272 D CA -0.025 53.964 54.000 -0.018 0.000 0.920 272 D CB -0.558 40.226 40.800 -0.028 0.000 1.063 272 D HN 0.132 nan 8.370 nan 0.000 0.465 273 L N 1.420 122.578 121.223 -0.108 0.000 2.661 273 L HA -0.086 4.256 4.340 0.004 0.000 0.236 273 L C 0.928 177.549 176.870 -0.416 0.000 1.176 273 L CA 1.056 55.756 54.840 -0.234 0.000 0.836 273 L CB -0.151 41.830 42.059 -0.130 0.000 0.960 273 L HN -0.119 nan 8.230 nan 0.000 0.455 274 V N -1.253 118.574 119.914 -0.145 0.000 3.480 274 V HA 0.046 4.169 4.120 0.004 0.000 0.263 274 V C 1.776 177.961 176.094 0.151 0.000 1.442 274 V CA 0.197 62.588 62.300 0.153 0.000 1.053 274 V CB 0.622 32.639 31.823 0.324 0.000 0.846 274 V HN 0.152 nan 8.190 nan 0.000 0.440 275 K N 1.776 122.195 120.400 0.032 0.000 2.551 275 K HA 0.169 4.491 4.320 0.004 0.000 0.192 275 K C 0.980 177.580 176.600 0.000 0.000 1.027 275 K CA 0.733 57.044 56.287 0.041 0.000 1.059 275 K CB -0.092 32.430 32.500 0.036 0.000 0.831 275 K HN 0.413 nan 8.250 nan 0.000 0.508 276 G N -0.037 108.715 108.800 -0.080 0.000 4.904 276 G HA2 0.248 4.211 3.960 0.004 0.000 0.265 276 G HA3 0.248 4.211 3.960 0.004 0.000 0.265 276 G C -1.203 173.597 174.900 -0.167 0.000 1.227 276 G CA -0.426 44.611 45.100 -0.106 0.000 0.926 276 G HN 0.025 nan 8.290 nan 0.000 0.581 277 F N 0.482 120.435 119.950 0.005 0.000 2.492 277 F HA 0.471 5.001 4.527 0.004 0.000 0.327 277 F C 0.396 176.197 175.800 0.002 0.000 1.079 277 F CA -1.367 56.635 58.000 0.003 0.000 0.967 277 F CB 2.026 41.027 39.000 0.003 0.000 1.169 277 F HN -0.037 nan 8.300 nan 0.000 0.472 278 E N 2.414 122.780 120.200 0.277 0.000 1.944 278 E HA -0.026 4.326 4.350 0.004 0.000 0.272 278 E C -0.051 176.605 176.600 0.094 0.000 1.195 278 E CA -0.112 56.370 56.400 0.136 0.000 0.926 278 E CB 0.118 29.880 29.700 0.103 0.000 1.051 278 E HN 0.585 nan 8.360 nan 0.000 0.404 279 E N 2.472 122.718 120.200 0.077 0.000 3.655 279 E HA -0.214 4.138 4.350 0.004 0.000 0.282 279 E C -0.592 176.015 176.600 0.012 0.000 0.811 279 E CA 0.273 56.697 56.400 0.040 0.000 0.985 279 E CB 0.285 30.003 29.700 0.031 0.000 0.926 279 E HN 0.231 nan 8.360 nan 0.000 0.560 280 L N 4.363 125.576 121.223 -0.016 0.000 2.335 280 L HA 0.508 4.851 4.340 0.004 0.000 0.268 280 L C -0.641 176.213 176.870 -0.027 0.000 1.016 280 L CA -0.210 54.611 54.840 -0.033 0.000 0.805 280 L CB 1.857 43.871 42.059 -0.074 0.000 1.311 280 L HN 0.584 nan 8.230 nan 0.000 0.456 281 D N -0.189 120.194 120.400 -0.028 0.000 2.354 281 D HA 0.093 4.735 4.640 0.004 0.000 0.230 281 D C -0.313 175.972 176.300 -0.025 0.000 1.361 281 D CA 0.105 54.092 54.000 -0.023 0.000 0.992 281 D CB 1.341 42.132 40.800 -0.015 0.000 1.409 281 D HN 0.699 nan 8.370 nan 0.000 0.573 282 T N -0.119 114.418 114.554 -0.029 0.000 3.169 282 T HA 0.043 4.395 4.350 0.004 0.000 0.250 282 T C 1.530 176.216 174.700 -0.023 0.000 1.111 282 T CA 0.500 62.583 62.100 -0.028 0.000 1.010 282 T CB 0.491 69.338 68.868 -0.034 0.000 0.984 282 T HN 0.168 nan 8.240 nan 0.000 0.537 283 S N 1.837 117.525 115.700 -0.020 0.000 2.341 283 S HA 0.043 4.515 4.470 0.004 0.000 0.204 283 S C 1.050 175.641 174.600 -0.014 0.000 1.038 283 S CA 0.303 58.493 58.200 -0.017 0.000 1.013 283 S CB -0.214 62.977 63.200 -0.015 0.000 0.994 283 S HN 0.625 nan 8.310 nan 0.000 0.430 284 K N 0.000 120.393 120.400 -0.012 0.000 2.780 284 K HA 0.000 4.322 4.320 0.004 0.000 0.191 284 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 284 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 284 K HN 0.000 nan 8.250 nan 0.000 0.543