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 1x8f_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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 1.562 121.969 120.400 0.012 0.000 2.098 2 K HA 0.709 5.029 4.320 -0.000 0.000 0.257 2 K C -0.574 176.035 176.600 0.014 0.000 0.999 2 K CA -0.847 55.447 56.287 0.013 0.000 0.924 2 K CB 1.056 33.563 32.500 0.011 0.000 1.028 2 K HN 0.458 nan 8.250 nan 0.000 0.466 3 Q N 1.674 121.484 119.800 0.016 0.000 2.235 3 Q HA 0.138 4.478 4.340 -0.000 0.000 0.250 3 Q C -0.714 175.295 176.000 0.016 0.000 0.909 3 Q CA -0.565 55.249 55.803 0.017 0.000 0.910 3 Q CB 1.578 30.329 28.738 0.021 0.000 1.223 3 Q HN 0.615 nan 8.270 nan 0.000 0.432 4 K N 0.567 120.977 120.400 0.016 0.000 2.382 4 K HA 0.239 4.559 4.320 -0.000 0.000 0.275 4 K C -0.947 175.664 176.600 0.017 0.000 1.009 4 K CA -0.135 56.160 56.287 0.014 0.000 0.970 4 K CB 0.598 33.105 32.500 0.012 0.000 0.934 4 K HN 0.315 nan 8.250 nan 0.000 0.479 5 V N 4.952 124.876 119.914 0.015 0.000 2.448 5 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 5 V C -0.937 175.167 176.094 0.016 0.000 1.025 5 V CA -0.915 61.396 62.300 0.018 0.000 0.859 5 V CB 1.765 33.597 31.823 0.015 0.000 0.988 5 V HN 0.584 nan 8.190 nan 0.000 0.431 6 V N 4.429 124.356 119.914 0.023 0.000 2.376 6 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 6 V C 0.199 176.309 176.094 0.027 0.000 1.015 6 V CA -0.446 61.866 62.300 0.020 0.000 0.834 6 V CB 1.890 33.724 31.823 0.019 0.000 1.001 6 V HN 0.976 nan 8.190 nan 0.000 0.428 7 S N 5.487 121.196 115.700 0.015 0.000 2.508 7 S HA 0.748 5.218 4.470 -0.000 0.000 0.284 7 S C -0.541 174.061 174.600 0.003 0.000 1.192 7 S CA -0.582 57.623 58.200 0.007 0.000 1.070 7 S CB 1.273 64.473 63.200 -0.000 0.000 1.004 7 S HN 0.510 nan 8.310 nan 0.000 0.493 8 I N 3.435 124.001 120.570 -0.008 0.000 2.503 8 I HA 0.517 4.687 4.170 -0.000 0.000 0.277 8 I C 1.123 177.218 176.117 -0.036 0.000 1.078 8 I CA -0.046 61.242 61.300 -0.020 0.000 1.184 8 I CB 0.038 38.021 38.000 -0.029 0.000 1.353 8 I HN 1.158 nan 8.210 nan 0.000 0.490 9 G N 4.850 113.635 108.800 -0.025 0.000 2.531 9 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.274 9 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.274 9 G C 0.608 175.492 174.900 -0.026 0.000 1.159 9 G CA 0.367 45.452 45.100 -0.026 0.000 0.969 9 G HN 0.716 nan 8.290 nan 0.000 0.554 10 D N 1.019 121.401 120.400 -0.031 0.000 2.352 10 D HA 0.093 4.732 4.640 -0.000 0.000 0.232 10 D C 1.075 177.353 176.300 -0.037 0.000 1.055 10 D CA 0.403 54.386 54.000 -0.029 0.000 0.891 10 D CB -0.140 40.644 40.800 -0.027 0.000 0.897 10 D HN 0.617 nan 8.370 nan 0.000 0.529 11 I N 0.941 121.483 120.570 -0.047 0.000 2.359 11 I HA 0.187 4.357 4.170 -0.000 0.000 0.294 11 I C -0.235 175.862 176.117 -0.034 0.000 0.987 11 I CA -0.824 60.441 61.300 -0.058 0.000 1.225 11 I CB 1.186 39.127 38.000 -0.099 0.000 1.366 11 I HN -0.260 nan 8.210 nan 0.000 0.466 12 N N 5.860 124.545 118.700 -0.025 0.000 2.476 12 N HA 0.327 5.067 4.740 -0.000 0.000 0.257 12 N C -0.787 174.732 175.510 0.015 0.000 0.970 12 N CA -0.359 52.689 53.050 -0.003 0.000 0.938 12 N CB 2.187 40.672 38.487 -0.004 0.000 1.144 12 N HN 0.218 nan 8.380 nan 0.000 0.500 13 V N 1.228 121.168 119.914 0.044 0.000 2.383 13 V HA 0.847 4.967 4.120 -0.000 0.000 0.275 13 V C 0.274 176.410 176.094 0.070 0.000 1.036 13 V CA -0.555 61.798 62.300 0.089 0.000 0.889 13 V CB 0.617 32.541 31.823 0.168 0.000 0.985 13 V HN 0.778 nan 8.190 nan 0.000 0.459 14 A N 3.390 126.251 122.820 0.069 0.000 2.605 14 A HA 0.484 4.804 4.320 -0.000 0.000 0.294 14 A C 0.270 177.887 177.584 0.056 0.000 1.062 14 A CA -0.650 51.417 52.037 0.051 0.000 0.682 14 A CB 0.908 19.929 19.000 0.035 0.000 1.278 14 A HN 0.707 nan 8.150 nan 0.000 0.410 15 N N 0.093 118.819 118.700 0.043 0.000 2.364 15 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 15 N C 0.602 176.134 175.510 0.038 0.000 1.022 15 N CA 1.504 54.576 53.050 0.037 0.000 0.883 15 N CB 0.122 38.625 38.487 0.026 0.000 0.965 15 N HN 0.774 nan 8.380 nan 0.000 0.438 16 D N -0.072 120.350 120.400 0.036 0.000 2.392 16 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 16 D C 0.586 176.906 176.300 0.034 0.000 1.046 16 D CA 0.015 54.035 54.000 0.034 0.000 0.865 16 D CB -0.131 40.686 40.800 0.028 0.000 0.969 16 D HN 0.124 nan 8.370 nan 0.000 0.509 17 L N 0.265 121.510 121.223 0.036 0.000 2.475 17 L HA 0.333 4.673 4.340 -0.000 0.000 0.253 17 L C -2.034 174.862 176.870 0.043 0.000 1.198 17 L CA -1.970 52.888 54.840 0.029 0.000 0.814 17 L CB 0.079 42.152 42.059 0.023 0.000 1.134 17 L HN -0.272 nan 8.230 nan 0.000 0.478 18 P HA -0.019 nan 4.420 nan 0.000 0.268 18 P C -0.741 176.581 177.300 0.038 0.000 1.205 18 P CA -0.221 62.895 63.100 0.026 0.000 0.771 18 P CB 0.269 31.945 31.700 -0.039 0.000 0.858 19 F N 3.158 123.114 119.950 0.010 0.000 2.572 19 F HA 0.259 4.786 4.527 -0.000 0.000 0.370 19 F C -0.411 175.417 175.800 0.046 0.000 1.103 19 F CA -0.490 57.533 58.000 0.039 0.000 1.286 19 F CB -0.163 38.858 39.000 0.036 0.000 1.105 19 F HN 0.009 nan 8.300 nan 0.000 0.583 20 V N 5.111 125.062 119.914 0.061 0.000 3.170 20 V HA 0.387 4.507 4.120 -0.000 0.000 0.309 20 V C -0.343 175.813 176.094 0.102 0.000 1.071 20 V CA -0.860 61.379 62.300 -0.102 0.000 1.063 20 V CB 1.474 33.255 31.823 -0.071 0.000 1.123 20 V HN 0.863 nan 8.190 nan 0.000 0.464 21 L N 2.062 123.257 121.223 -0.047 0.000 2.372 21 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 21 L C -0.973 175.931 176.870 0.056 0.000 0.988 21 L CA 0.028 54.994 54.840 0.209 0.000 0.833 21 L CB 1.138 43.305 42.059 0.180 0.000 1.236 21 L HN 0.430 nan 8.230 nan 0.000 0.410 22 F N 4.436 124.391 119.950 0.009 0.000 2.899 22 F HA 0.564 5.091 4.527 -0.000 0.000 0.308 22 F C 1.358 176.876 175.800 -0.470 0.000 1.221 22 F CA -0.538 57.335 58.000 -0.212 0.000 1.265 22 F CB -0.058 38.822 39.000 -0.199 0.000 1.253 22 F HN 0.606 nan 8.300 nan 0.000 0.534 23 G N -0.308 108.389 108.800 -0.171 0.000 2.653 23 G HA2 0.542 4.502 3.960 -0.000 0.000 0.265 23 G HA3 0.542 4.502 3.960 -0.000 0.000 0.265 23 G C 0.323 174.817 174.900 -0.678 0.000 1.237 23 G CA 0.318 45.100 45.100 -0.529 0.000 0.946 23 G HN 0.756 nan 8.290 nan 0.000 0.522 24 G N -1.157 107.270 108.800 -0.622 0.000 2.441 24 G HA2 0.475 4.435 3.960 -0.000 0.000 0.222 24 G HA3 0.475 4.435 3.960 -0.000 0.000 0.222 24 G C -0.542 174.386 174.900 0.047 0.000 1.254 24 G CA -0.071 44.828 45.100 -0.335 0.000 0.959 24 G HN 1.201 nan 8.290 nan 0.000 0.474 25 M N -0.672 118.906 119.600 -0.037 0.000 2.796 25 M HA 0.642 5.122 4.480 -0.000 0.000 0.303 25 M C 0.794 177.143 176.300 0.081 0.000 1.240 25 M CA -1.029 54.344 55.300 0.122 0.000 0.831 25 M CB 1.827 34.555 32.600 0.214 0.000 1.750 25 M HN 0.494 nan 8.290 nan 0.000 0.484 26 N N 0.509 119.293 118.700 0.140 0.000 2.124 26 N HA 0.061 4.801 4.740 -0.000 0.000 0.189 26 N C -0.134 175.445 175.510 0.115 0.000 1.050 26 N CA 1.331 54.452 53.050 0.119 0.000 0.848 26 N CB 0.299 38.853 38.487 0.111 0.000 1.027 26 N HN 0.551 nan 8.380 nan 0.000 0.435 27 V N 0.971 120.973 119.914 0.147 0.000 3.103 27 V HA 0.390 4.510 4.120 -0.000 0.000 0.318 27 V C 0.340 176.555 176.094 0.202 0.000 1.114 27 V CA -0.771 61.618 62.300 0.149 0.000 1.020 27 V CB 2.077 33.986 31.823 0.144 0.000 1.085 27 V HN 0.106 nan 8.190 nan 0.000 0.446 28 L N 1.721 123.066 121.223 0.203 0.000 2.389 28 L HA 0.276 4.615 4.340 -0.000 0.000 0.265 28 L C 1.357 178.375 176.870 0.247 0.000 1.167 28 L CA 0.138 55.100 54.840 0.203 0.000 1.045 28 L CB -0.060 42.083 42.059 0.140 0.000 1.351 28 L HN 0.772 nan 8.230 nan 0.000 0.419 29 E N 0.849 121.197 120.200 0.246 0.000 2.031 29 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 29 E C 0.322 176.999 176.600 0.127 0.000 0.994 29 E CA 1.285 57.815 56.400 0.216 0.000 0.800 29 E CB 0.206 30.001 29.700 0.159 0.000 0.752 29 E HN 0.651 nan 8.360 nan 0.000 0.447 30 S N -1.316 114.443 115.700 0.099 0.000 2.552 30 S HA 0.344 4.814 4.470 -0.000 0.000 0.272 30 S C 0.062 174.693 174.600 0.051 0.000 1.150 30 S CA -1.007 57.228 58.200 0.059 0.000 0.849 30 S CB 1.635 64.853 63.200 0.030 0.000 1.113 30 S HN 0.148 nan 8.310 nan 0.000 0.458 31 R N 0.995 121.514 120.500 0.032 0.000 2.115 31 R HA 0.061 4.401 4.340 -0.000 0.000 0.230 31 R C 0.801 177.118 176.300 0.030 0.000 1.111 31 R CA 1.677 57.791 56.100 0.024 0.000 0.976 31 R CB -1.116 29.189 30.300 0.008 0.000 0.870 31 R HN 0.613 nan 8.270 nan 0.000 0.445 32 D N 0.429 120.843 120.400 0.024 0.000 2.265 32 D HA -0.127 4.512 4.640 -0.000 0.000 0.208 32 D C 1.583 177.896 176.300 0.021 0.000 0.977 32 D CA 1.095 55.108 54.000 0.021 0.000 0.871 32 D CB 0.018 40.826 40.800 0.012 0.000 0.925 32 D HN 0.239 nan 8.370 nan 0.000 0.485 33 L N 0.463 121.701 121.223 0.025 0.000 2.269 33 L HA 0.221 4.561 4.340 -0.000 0.000 0.200 33 L C 2.180 179.071 176.870 0.035 0.000 1.069 33 L CA 1.107 55.955 54.840 0.014 0.000 0.804 33 L CB -0.777 41.290 42.059 0.012 0.000 0.987 33 L HN -0.087 nan 8.230 nan 0.000 0.468 34 A N 0.166 123.027 122.820 0.069 0.000 1.869 34 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 34 A C 2.256 179.843 177.584 0.004 0.000 1.203 34 A CA 2.612 54.711 52.037 0.102 0.000 0.638 34 A CB -0.758 18.303 19.000 0.102 0.000 0.831 34 A HN 0.508 nan 8.150 nan 0.000 0.450 35 M N -1.252 118.358 119.600 0.017 0.000 2.108 35 M HA -0.206 4.273 4.480 -0.000 0.000 0.257 35 M C 2.361 178.678 176.300 0.028 0.000 1.071 35 M CA 2.135 57.475 55.300 0.067 0.000 1.093 35 M CB -0.951 31.729 32.600 0.135 0.000 1.345 35 M HN 0.598 nan 8.290 nan 0.000 0.403 36 R N 0.423 120.937 120.500 0.023 0.000 2.075 36 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 36 R C 2.028 178.322 176.300 -0.011 0.000 1.126 36 R CA 1.085 57.188 56.100 0.004 0.000 0.963 36 R CB 0.055 30.351 30.300 -0.007 0.000 0.858 36 R HN 0.238 nan 8.270 nan 0.000 0.435 37 I N 0.626 121.208 120.570 0.020 0.000 2.133 37 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 37 I C 2.642 178.833 176.117 0.124 0.000 1.074 37 I CA 0.953 62.310 61.300 0.094 0.000 1.342 37 I CB -1.548 36.588 38.000 0.227 0.000 1.053 37 I HN 0.362 nan 8.210 nan 0.000 0.404 38 C N 1.238 120.541 119.300 0.005 0.000 2.409 38 C HA -0.146 4.314 4.460 -0.000 0.000 0.288 38 C C 2.724 177.442 174.990 -0.454 0.000 1.395 38 C CA 0.876 59.757 59.018 -0.228 0.000 1.792 38 C CB -1.107 26.145 27.740 -0.813 0.000 1.847 38 C HN 0.441 nan 8.230 nan 0.000 0.534 39 E N -0.524 119.440 120.200 -0.392 0.000 2.122 39 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 39 E C 1.910 178.446 176.600 -0.107 0.000 0.977 39 E CA 1.090 57.260 56.400 -0.383 0.000 0.820 39 E CB -0.621 29.027 29.700 -0.085 0.000 0.770 39 E HN 0.876 nan 8.360 nan 0.000 0.462 40 H N -1.523 117.444 119.070 -0.172 0.000 2.403 40 H HA -0.097 4.458 4.556 -0.000 0.000 0.298 40 H C 1.618 176.816 175.328 -0.218 0.000 1.059 40 H CA 0.745 56.683 56.048 -0.183 0.000 1.363 40 H CB 0.285 29.912 29.762 -0.225 0.000 1.410 40 H HN 0.108 nan 8.280 nan 0.000 0.528 41 Y N 0.600 120.772 120.300 -0.214 0.000 2.060 41 Y HA -0.284 4.266 4.550 -0.000 0.000 0.276 41 Y C 2.776 178.437 175.900 -0.398 0.000 1.127 41 Y CA 1.478 59.301 58.100 -0.462 0.000 1.104 41 Y CB -0.842 37.193 38.460 -0.708 0.000 0.983 41 Y HN -0.031 nan 8.280 nan 0.000 0.483 42 V N -0.352 119.517 119.914 -0.075 0.000 2.226 42 V HA -0.465 3.655 4.120 -0.000 0.000 0.254 42 V C 2.246 178.338 176.094 -0.002 0.000 1.065 42 V CA 2.715 65.023 62.300 0.014 0.000 1.039 42 V CB -1.556 30.266 31.823 -0.001 0.000 0.653 42 V HN 0.513 nan 8.190 nan 0.000 0.450 43 T N -0.045 114.512 114.554 0.006 0.000 2.653 43 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 43 T C 1.816 176.522 174.700 0.009 0.000 1.035 43 T CA 1.975 64.096 62.100 0.036 0.000 1.154 43 T CB -0.376 68.538 68.868 0.077 0.000 0.862 43 T HN 0.316 nan 8.240 nan 0.000 0.441 44 V N 1.800 121.688 119.914 -0.043 0.000 2.323 44 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 44 V C 2.962 179.013 176.094 -0.072 0.000 1.041 44 V CA 2.066 64.317 62.300 -0.082 0.000 1.025 44 V CB -1.470 30.221 31.823 -0.220 0.000 0.656 44 V HN 0.747 nan 8.190 nan 0.000 0.451 45 T N -1.327 113.170 114.554 -0.096 0.000 2.595 45 T HA -0.361 3.988 4.350 -0.000 0.000 0.264 45 T C 1.870 176.547 174.700 -0.038 0.000 1.058 45 T CA 2.004 64.057 62.100 -0.078 0.000 1.166 45 T CB -0.615 68.199 68.868 -0.089 0.000 0.863 45 T HN 0.360 nan 8.240 nan 0.000 0.415 46 Q N 1.239 121.034 119.800 -0.009 0.000 2.118 46 Q HA -0.211 4.129 4.340 -0.000 0.000 0.211 46 Q C 2.317 178.314 176.000 -0.004 0.000 0.998 46 Q CA 2.453 58.259 55.803 0.005 0.000 0.872 46 Q CB -0.299 28.456 28.738 0.029 0.000 0.925 46 Q HN 0.759 nan 8.270 nan 0.000 0.414 47 K N -0.391 120.006 120.400 -0.005 0.000 2.155 47 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 47 K C 1.626 178.219 176.600 -0.013 0.000 1.052 47 K CA 0.994 57.279 56.287 -0.004 0.000 0.948 47 K CB 0.042 32.544 32.500 0.003 0.000 0.728 47 K HN 0.251 nan 8.250 nan 0.000 0.448 48 L N -0.345 120.864 121.223 -0.023 0.000 2.477 48 L HA 0.175 4.515 4.340 -0.000 0.000 0.220 48 L C 0.595 177.442 176.870 -0.040 0.000 1.106 48 L CA 0.473 55.297 54.840 -0.027 0.000 0.851 48 L CB 0.359 42.402 42.059 -0.027 0.000 0.994 48 L HN 0.571 nan 8.230 nan 0.000 0.462 49 G N 1.630 110.401 108.800 -0.049 0.000 2.414 49 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.256 49 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.256 49 G C -0.513 174.320 174.900 -0.110 0.000 1.128 49 G CA -0.359 44.703 45.100 -0.063 0.000 0.944 49 G HN 0.203 nan 8.290 nan 0.000 0.500 50 I N 0.268 120.758 120.570 -0.133 0.000 2.533 50 I HA 0.418 4.587 4.170 -0.000 0.000 0.290 50 I C -2.048 173.961 176.117 -0.180 0.000 1.056 50 I CA -2.564 58.591 61.300 -0.241 0.000 1.057 50 I CB 2.416 40.227 38.000 -0.315 0.000 1.240 50 I HN -0.063 nan 8.210 nan 0.000 0.423 51 P HA 0.059 nan 4.420 nan 0.000 0.270 51 P C -1.609 175.633 177.300 -0.095 0.000 1.227 51 P CA 0.164 63.175 63.100 -0.149 0.000 0.788 51 P CB 0.312 31.899 31.700 -0.189 0.000 0.926 52 Y N 0.064 120.215 120.300 -0.249 0.000 2.521 52 Y HA 0.482 5.032 4.550 -0.000 0.000 0.332 52 Y C -1.840 173.887 175.900 -0.289 0.000 1.121 52 Y CA -1.047 56.891 58.100 -0.270 0.000 1.037 52 Y CB 1.323 39.686 38.460 -0.161 0.000 1.330 52 Y HN 0.076 nan 8.280 nan 0.000 0.452 53 V N 7.554 126.862 119.914 -1.010 0.000 2.454 53 V HA 0.185 4.305 4.120 -0.000 0.000 0.267 53 V C -0.359 175.195 176.094 -0.900 0.000 0.993 53 V CA -0.908 60.860 62.300 -0.888 0.000 0.836 53 V CB 0.432 31.863 31.823 -0.654 0.000 1.055 53 V HN 0.717 nan 8.190 nan 0.000 0.452 54 F N 4.333 123.516 119.950 -1.280 0.000 2.613 54 F HA 0.237 4.764 4.527 -0.000 0.000 0.373 54 F C 0.362 176.000 175.800 -0.271 0.000 1.085 54 F CA 0.584 58.239 58.000 -0.575 0.000 1.309 54 F CB 0.452 39.308 39.000 -0.241 0.000 0.986 54 F HN 0.580 nan 8.300 nan 0.000 0.592 55 K N 4.724 124.439 120.400 -1.141 0.000 2.464 55 K HA 0.868 5.188 4.320 -0.000 0.000 0.253 55 K C -2.065 174.057 176.600 -0.797 0.000 0.933 55 K CA -0.173 55.667 56.287 -0.745 0.000 0.801 55 K CB 1.891 34.079 32.500 -0.520 0.000 1.271 55 K HN 0.967 nan 8.250 nan 0.000 0.430 56 A N 1.635 124.298 122.820 -0.261 0.000 2.594 56 A HA 0.590 4.910 4.320 -0.000 0.000 0.296 56 A C -1.391 176.331 177.584 0.230 0.000 1.056 56 A CA -0.862 51.187 52.037 0.020 0.000 0.693 56 A CB 1.425 20.542 19.000 0.196 0.000 1.278 56 A HN 0.607 nan 8.150 nan 0.000 0.408 57 S N 0.843 116.639 115.700 0.159 0.000 2.508 57 S HA 0.532 5.002 4.470 -0.000 0.000 0.284 57 S C 0.251 174.923 174.600 0.120 0.000 1.192 57 S CA -0.179 58.063 58.200 0.069 0.000 1.070 57 S CB 0.221 63.412 63.200 -0.015 0.000 1.004 57 S HN 1.127 nan 8.310 nan 0.000 0.493 58 F N -0.121 119.956 119.950 0.212 0.000 2.664 58 F HA 0.561 5.088 4.527 -0.000 0.000 0.303 58 F C 0.186 176.007 175.800 0.035 0.000 1.092 58 F CA -0.625 57.450 58.000 0.124 0.000 1.305 58 F CB 0.231 39.344 39.000 0.188 0.000 1.054 58 F HN 0.382 nan 8.300 nan 0.000 0.565 59 D N 0.641 120.809 120.400 -0.387 0.000 2.609 59 D HA 0.362 5.002 4.640 -0.000 0.000 0.239 59 D C -1.542 174.573 176.300 -0.308 0.000 1.229 59 D CA -0.404 53.392 54.000 -0.340 0.000 0.808 59 D CB 2.210 42.724 40.800 -0.476 0.000 1.448 59 D HN -0.037 nan 8.370 nan 0.000 0.433 60 K N 1.340 121.540 120.400 -0.332 0.000 2.652 60 K HA 0.532 4.852 4.320 -0.000 0.000 0.249 60 K C -0.509 175.928 176.600 -0.273 0.000 0.986 60 K CA -0.524 55.615 56.287 -0.246 0.000 0.867 60 K CB 1.846 34.235 32.500 -0.184 0.000 1.201 60 K HN 0.389 nan 8.250 nan 0.000 0.450 61 A N 2.277 124.931 122.820 -0.276 0.000 2.308 61 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 61 A C 0.613 178.103 177.584 -0.157 0.000 1.216 61 A CA 0.278 52.191 52.037 -0.206 0.000 0.864 61 A CB 0.046 18.935 19.000 -0.185 0.000 0.902 61 A HN 0.598 nan 8.150 nan 0.000 0.499 62 N N 0.592 119.200 118.700 -0.154 0.000 2.238 62 N HA 0.080 4.820 4.740 -0.000 0.000 0.222 62 N C -0.115 175.330 175.510 -0.109 0.000 1.133 62 N CA -0.120 52.823 53.050 -0.179 0.000 0.854 62 N CB 0.565 38.916 38.487 -0.226 0.000 1.041 62 N HN 0.318 nan 8.380 nan 0.000 0.510 63 R N 1.357 121.806 120.500 -0.086 0.000 2.652 63 R HA 0.251 4.591 4.340 -0.000 0.000 0.272 63 R C 0.948 177.229 176.300 -0.031 0.000 1.162 63 R CA -0.102 55.970 56.100 -0.047 0.000 1.199 63 R CB -0.045 30.234 30.300 -0.036 0.000 1.166 63 R HN 0.113 nan 8.270 nan 0.000 0.597 64 S N -1.382 114.314 115.700 -0.007 0.000 2.537 64 S HA 0.315 4.785 4.470 -0.000 0.000 0.301 64 S C -0.280 174.333 174.600 0.021 0.000 1.092 64 S CA -0.207 57.995 58.200 0.003 0.000 1.048 64 S CB 1.550 64.754 63.200 0.007 0.000 1.053 64 S HN 0.776 nan 8.310 nan 0.000 0.501 65 S N 1.703 117.420 115.700 0.028 0.000 3.442 65 S HA -0.155 4.315 4.470 -0.000 0.000 0.444 65 S C 0.782 175.435 174.600 0.089 0.000 0.738 65 S CA 0.214 58.448 58.200 0.056 0.000 1.342 65 S CB -1.869 61.364 63.200 0.054 0.000 1.270 65 S HN 1.093 nan 8.310 nan 0.000 0.695 66 I N 3.219 123.834 120.570 0.075 0.000 2.271 66 I HA -0.260 3.910 4.170 -0.000 0.000 0.252 66 I C 1.651 177.756 176.117 -0.019 0.000 1.043 66 I CA 2.361 63.672 61.300 0.018 0.000 1.337 66 I CB -0.782 37.208 38.000 -0.017 0.000 1.024 66 I HN 0.861 nan 8.210 nan 0.000 0.437 67 H N 0.665 119.742 119.070 0.012 0.000 3.268 67 H HA 0.366 4.922 4.556 -0.000 0.000 0.213 67 H C 0.070 175.417 175.328 0.032 0.000 1.858 67 H CA 0.048 56.108 56.048 0.021 0.000 1.386 67 H CB -0.331 29.441 29.762 0.017 0.000 1.734 67 H HN 0.151 nan 8.280 nan 0.000 0.612 68 S N -0.345 115.413 115.700 0.098 0.000 2.720 68 S HA 0.153 4.623 4.470 -0.000 0.000 0.287 68 S C -1.287 173.397 174.600 0.140 0.000 1.168 68 S CA -0.884 57.382 58.200 0.110 0.000 0.832 68 S CB 1.171 64.420 63.200 0.081 0.000 1.166 68 S HN 0.373 nan 8.310 nan 0.000 0.493 69 Y N 3.269 123.575 120.300 0.010 0.000 2.624 69 Y HA 0.240 4.790 4.550 -0.000 0.000 0.354 69 Y C 1.444 177.342 175.900 -0.004 0.000 1.051 69 Y CA -0.458 57.647 58.100 0.008 0.000 1.377 69 Y CB 0.011 38.481 38.460 0.017 0.000 1.168 69 Y HN 0.528 nan 8.280 nan 0.000 0.525 70 R N 3.428 123.806 120.500 -0.204 0.000 2.070 70 R HA 0.105 4.445 4.340 -0.000 0.000 0.232 70 R C 0.769 176.732 176.300 -0.562 0.000 1.138 70 R CA 1.207 57.136 56.100 -0.286 0.000 0.936 70 R CB -0.715 29.487 30.300 -0.163 0.000 0.839 70 R HN 0.930 nan 8.270 nan 0.000 0.429 71 G N -2.044 106.254 108.800 -0.837 0.000 2.359 71 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.314 71 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.314 71 G C -2.403 172.355 174.900 -0.236 0.000 1.364 71 G CA -0.690 43.883 45.100 -0.878 0.000 0.978 71 G HN -0.109 nan 8.290 nan 0.000 0.615 72 P HA 0.158 nan 4.420 nan 0.000 0.217 72 P C 1.159 178.516 177.300 0.095 0.000 1.158 72 P CA 3.001 66.176 63.100 0.125 0.000 0.887 72 P CB -0.127 31.651 31.700 0.129 0.000 0.792 73 G N -2.603 106.283 108.800 0.144 0.000 2.484 73 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.685 73 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.685 73 G C 0.228 175.178 174.900 0.083 0.000 1.294 73 G CA -0.358 44.822 45.100 0.133 0.000 0.879 73 G HN 0.161 nan 8.290 nan 0.000 0.646 74 L N -0.683 120.537 121.223 -0.004 0.000 2.046 74 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 74 L C 2.088 178.798 176.870 -0.267 0.000 1.077 74 L CA 2.761 57.367 54.840 -0.391 0.000 0.747 74 L CB -1.319 40.625 42.059 -0.191 0.000 0.896 74 L HN 0.772 nan 8.230 nan 0.000 0.432 75 E N 1.030 121.165 120.200 -0.109 0.000 2.152 75 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 75 E C 1.832 178.397 176.600 -0.058 0.000 0.983 75 E CA 1.359 57.718 56.400 -0.069 0.000 0.818 75 E CB 0.291 29.972 29.700 -0.030 0.000 0.758 75 E HN 0.616 nan 8.360 nan 0.000 0.467 76 E N -0.856 119.316 120.200 -0.046 0.000 2.460 76 E HA 0.090 4.440 4.350 -0.000 0.000 0.200 76 E C 1.539 178.106 176.600 -0.056 0.000 1.011 76 E CA 0.768 57.150 56.400 -0.030 0.000 0.912 76 E CB 0.082 29.784 29.700 0.004 0.000 0.953 76 E HN 0.250 nan 8.360 nan 0.000 0.494 77 G N 0.627 109.372 108.800 -0.090 0.000 2.408 77 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.213 77 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.213 77 G C 1.421 176.197 174.900 -0.206 0.000 1.177 77 G CA 0.568 45.590 45.100 -0.129 0.000 0.802 77 G HN 0.144 nan 8.290 nan 0.000 0.533 78 M N 0.964 120.508 119.600 -0.093 0.000 2.144 78 M HA -0.063 4.417 4.480 -0.000 0.000 0.260 78 M C 2.329 178.667 176.300 0.062 0.000 1.067 78 M CA 1.252 56.610 55.300 0.097 0.000 1.095 78 M CB -0.959 31.643 32.600 0.003 0.000 1.365 78 M HN 0.226 nan 8.290 nan 0.000 0.406 79 K N 0.240 120.627 120.400 -0.022 0.000 2.152 79 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 79 K C 1.880 178.458 176.600 -0.037 0.000 1.048 79 K CA 1.176 57.452 56.287 -0.017 0.000 0.933 79 K CB -0.336 32.148 32.500 -0.027 0.000 0.721 79 K HN 0.354 nan 8.250 nan 0.000 0.447 80 I N -0.147 120.342 120.570 -0.134 0.000 2.353 80 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 80 I C 1.690 177.726 176.117 -0.134 0.000 1.119 80 I CA 1.011 62.203 61.300 -0.181 0.000 1.417 80 I CB -0.280 37.538 38.000 -0.303 0.000 1.078 80 I HN -0.024 nan 8.210 nan 0.000 0.421 81 F N 1.255 121.257 119.950 0.087 0.000 2.186 81 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 81 F C 2.676 178.511 175.800 0.058 0.000 1.090 81 F CA 0.901 58.959 58.000 0.097 0.000 1.307 81 F CB -0.863 38.203 39.000 0.110 0.000 1.019 81 F HN 0.059 nan 8.300 nan 0.000 0.489 82 Q N 0.560 120.478 119.800 0.196 0.000 1.956 82 Q HA -0.295 4.045 4.340 -0.000 0.000 0.208 82 Q C 2.216 178.261 176.000 0.076 0.000 0.998 82 Q CA 1.957 57.827 55.803 0.111 0.000 0.855 82 Q CB -1.124 27.653 28.738 0.064 0.000 0.928 82 Q HN 0.532 nan 8.270 nan 0.000 0.418 83 E N 0.540 120.766 120.200 0.044 0.000 2.187 83 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 83 E C 2.140 178.754 176.600 0.023 0.000 1.004 83 E CA 0.935 57.343 56.400 0.013 0.000 0.813 83 E CB -0.074 29.625 29.700 -0.003 0.000 0.736 83 E HN 0.285 nan 8.360 nan 0.000 0.468 84 L N 0.217 121.491 121.223 0.085 0.000 2.072 84 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 84 L C 2.600 179.570 176.870 0.166 0.000 1.079 84 L CA 1.060 55.997 54.840 0.161 0.000 0.752 84 L CB -0.275 41.865 42.059 0.135 0.000 0.906 84 L HN 0.007 nan 8.230 nan 0.000 0.436 85 K N 0.226 120.702 120.400 0.126 0.000 2.009 85 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 85 K C 2.175 178.806 176.600 0.052 0.000 1.049 85 K CA 2.088 58.431 56.287 0.094 0.000 0.929 85 K CB -0.267 32.281 32.500 0.080 0.000 0.714 85 K HN 0.494 nan 8.250 nan 0.000 0.440 86 Q N 0.294 120.103 119.800 0.015 0.000 1.967 86 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 86 Q C 1.921 177.864 176.000 -0.093 0.000 0.985 86 Q CA 1.927 57.713 55.803 -0.029 0.000 0.839 86 Q CB -0.948 27.769 28.738 -0.036 0.000 0.906 86 Q HN 0.046 nan 8.270 nan 0.000 0.423 87 T N -0.082 114.361 114.554 -0.185 0.000 2.849 87 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 87 T C 0.754 175.059 174.700 -0.659 0.000 1.066 87 T CA 1.525 63.347 62.100 -0.463 0.000 1.130 87 T CB -0.134 68.334 68.868 -0.667 0.000 0.864 87 T HN 0.290 nan 8.240 nan 0.000 0.481 88 F N -0.577 119.367 119.950 -0.009 0.000 2.778 88 F HA 0.424 4.951 4.527 -0.000 0.000 0.314 88 F C 1.644 177.447 175.800 0.005 0.000 1.073 88 F CA -0.379 57.621 58.000 -0.000 0.000 1.218 88 F CB -0.046 38.951 39.000 -0.005 0.000 1.037 88 F HN 0.156 nan 8.300 nan 0.000 0.594 89 G N 2.312 111.200 108.800 0.146 0.000 2.351 89 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.297 89 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.297 89 G C -0.350 174.596 174.900 0.076 0.000 1.054 89 G CA 0.314 45.464 45.100 0.083 0.000 1.123 89 G HN 0.658 nan 8.290 nan 0.000 0.512 90 V N -3.691 116.264 119.914 0.069 0.000 3.040 90 V HA 0.938 5.058 4.120 -0.000 0.000 0.312 90 V C 0.016 176.080 176.094 -0.051 0.000 1.115 90 V CA -2.150 60.144 62.300 -0.010 0.000 0.998 90 V CB 1.975 33.785 31.823 -0.021 0.000 1.042 90 V HN 0.235 nan 8.190 nan 0.000 0.433 91 K N 1.924 122.241 120.400 -0.139 0.000 2.185 91 K HA 0.703 5.023 4.320 -0.000 0.000 0.271 91 K C -0.894 175.627 176.600 -0.132 0.000 1.013 91 K CA -0.188 56.021 56.287 -0.129 0.000 0.943 91 K CB 0.978 33.382 32.500 -0.160 0.000 0.998 91 K HN 0.643 nan 8.250 nan 0.000 0.468 92 I N 2.287 122.799 120.570 -0.098 0.000 2.404 92 I HA 0.406 4.576 4.170 -0.000 0.000 0.293 92 I C -0.705 175.290 176.117 -0.203 0.000 0.992 92 I CA -0.488 60.738 61.300 -0.123 0.000 1.149 92 I CB 1.446 39.330 38.000 -0.193 0.000 1.315 92 I HN 0.527 nan 8.210 nan 0.000 0.446 93 I N 5.449 125.901 120.570 -0.197 0.000 2.436 93 I HA 0.591 4.761 4.170 -0.000 0.000 0.289 93 I C -0.742 175.296 176.117 -0.132 0.000 1.010 93 I CA 0.193 61.422 61.300 -0.120 0.000 1.098 93 I CB 1.407 39.415 38.000 0.013 0.000 1.266 93 I HN 0.578 nan 8.210 nan 0.000 0.434 94 T N 4.182 118.685 114.554 -0.085 0.000 2.865 94 T HA 0.315 4.665 4.350 -0.000 0.000 0.294 94 T C 0.224 174.946 174.700 0.036 0.000 1.119 94 T CA -0.436 61.670 62.100 0.009 0.000 1.007 94 T CB 1.454 70.375 68.868 0.089 0.000 1.225 94 T HN 0.755 nan 8.240 nan 0.000 0.515 95 D N 0.927 121.316 120.400 -0.019 0.000 2.324 95 D HA 0.152 4.792 4.640 -0.000 0.000 0.212 95 D C 1.274 177.484 176.300 -0.151 0.000 0.984 95 D CA 1.037 54.977 54.000 -0.099 0.000 0.885 95 D CB -0.623 40.074 40.800 -0.171 0.000 0.996 95 D HN 0.982 nan 8.370 nan 0.000 0.505 96 V N -0.270 119.578 119.914 -0.110 0.000 3.637 96 V HA -0.282 3.838 4.120 -0.000 0.000 0.519 96 V C -0.666 175.225 176.094 -0.339 0.000 0.682 96 V CA 1.524 63.852 62.300 0.046 0.000 2.075 96 V CB -0.961 30.942 31.823 0.133 0.000 2.490 96 V HN 0.475 nan 8.190 nan 0.000 0.513 97 H N -0.220 118.893 119.070 0.073 0.000 2.950 97 H HA 0.442 4.998 4.556 -0.000 0.000 0.202 97 H C 0.147 175.512 175.328 0.063 0.000 0.893 97 H CA 0.368 56.444 56.048 0.048 0.000 0.931 97 H CB 0.114 29.884 29.762 0.014 0.000 1.158 97 H HN 0.854 nan 8.280 nan 0.000 0.545 98 E N 1.568 121.892 120.200 0.206 0.000 2.195 98 E HA 0.221 4.571 4.350 -0.000 0.000 0.271 98 E C -1.924 174.742 176.600 0.110 0.000 0.923 98 E CA -2.102 54.379 56.400 0.134 0.000 0.790 98 E CB 1.744 31.514 29.700 0.117 0.000 1.155 98 E HN -0.010 nan 8.360 nan 0.000 0.402 99 P HA -0.249 nan 4.420 nan 0.000 0.218 99 P C 1.389 178.729 177.300 0.067 0.000 1.150 99 P CA 1.906 65.045 63.100 0.066 0.000 0.841 99 P CB 0.283 32.012 31.700 0.047 0.000 0.784 100 S N -0.994 114.747 115.700 0.068 0.000 2.357 100 S HA -0.207 4.263 4.470 -0.000 0.000 0.221 100 S C 2.020 176.663 174.600 0.072 0.000 1.031 100 S CA 0.826 59.063 58.200 0.061 0.000 0.982 100 S CB -1.358 61.873 63.200 0.053 0.000 0.853 100 S HN 0.190 nan 8.310 nan 0.000 0.458 101 Q N 1.538 121.398 119.800 0.101 0.000 2.217 101 Q HA -0.165 4.175 4.340 -0.000 0.000 0.209 101 Q C 2.522 178.588 176.000 0.110 0.000 0.988 101 Q CA 1.426 57.303 55.803 0.123 0.000 0.878 101 Q CB -0.850 28.020 28.738 0.219 0.000 0.909 101 Q HN 0.762 nan 8.270 nan 0.000 0.424 102 A N 1.089 123.972 122.820 0.104 0.000 1.882 102 A HA -0.385 3.935 4.320 -0.000 0.000 0.220 102 A C 2.057 179.683 177.584 0.070 0.000 1.253 102 A CA 2.231 54.323 52.037 0.092 0.000 0.664 102 A CB -0.914 18.137 19.000 0.085 0.000 0.838 102 A HN 0.335 nan 8.150 nan 0.000 0.460 103 Q N 0.000 119.834 119.800 0.056 0.000 2.030 103 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 103 Q C -0.394 175.625 176.000 0.033 0.000 0.986 103 Q CA 2.383 58.211 55.803 0.041 0.000 0.843 103 Q CB -1.372 27.387 28.738 0.034 0.000 0.904 103 Q HN 0.482 nan 8.270 nan 0.000 0.420 104 P HA -0.225 nan 4.420 nan 0.000 0.216 104 P C 1.289 178.595 177.300 0.010 0.000 1.167 104 P CA 1.986 65.094 63.100 0.012 0.000 0.914 104 P CB -0.184 31.517 31.700 0.002 0.000 0.793 105 V N -0.213 119.713 119.914 0.020 0.000 2.392 105 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 105 V C 2.477 178.581 176.094 0.018 0.000 1.059 105 V CA 2.128 64.443 62.300 0.024 0.000 1.051 105 V CB -1.991 29.883 31.823 0.085 0.000 0.658 105 V HN 0.130 nan 8.190 nan 0.000 0.455 106 A N 0.539 123.375 122.820 0.026 0.000 1.948 106 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 106 A C 1.891 179.481 177.584 0.009 0.000 1.177 106 A CA 2.462 54.510 52.037 0.018 0.000 0.636 106 A CB -0.697 18.320 19.000 0.028 0.000 0.815 106 A HN 0.596 nan 8.150 nan 0.000 0.449 107 D N -0.419 119.988 120.400 0.012 0.000 2.084 107 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 107 D C 1.977 178.283 176.300 0.011 0.000 0.985 107 D CA 1.520 55.527 54.000 0.011 0.000 0.826 107 D CB -0.492 40.316 40.800 0.013 0.000 0.978 107 D HN 0.227 nan 8.370 nan 0.000 0.456 108 V N 0.623 120.546 119.914 0.015 0.000 2.407 108 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 108 V C 1.292 177.385 176.094 -0.002 0.000 1.055 108 V CA 1.143 63.461 62.300 0.030 0.000 1.049 108 V CB -0.828 31.035 31.823 0.066 0.000 0.662 108 V HN 0.152 nan 8.190 nan 0.000 0.455 109 V N -3.134 116.753 119.914 -0.044 0.000 3.166 109 V HA 0.520 4.640 4.120 -0.000 0.000 0.317 109 V C 0.536 176.595 176.094 -0.058 0.000 1.136 109 V CA -0.575 61.668 62.300 -0.095 0.000 1.035 109 V CB 1.801 33.506 31.823 -0.196 0.000 1.110 109 V HN 0.117 nan 8.190 nan 0.000 0.450 110 D N 0.233 120.592 120.400 -0.069 0.000 2.290 110 D HA 0.132 4.772 4.640 -0.000 0.000 0.224 110 D C 0.194 176.477 176.300 -0.029 0.000 0.967 110 D CA 1.344 55.317 54.000 -0.045 0.000 0.893 110 D CB 0.810 41.575 40.800 -0.058 0.000 1.037 110 D HN 0.394 nan 8.370 nan 0.000 0.477 111 V N 3.771 123.667 119.914 -0.029 0.000 2.349 111 V HA 0.254 4.374 4.120 -0.000 0.000 0.284 111 V C 0.536 176.627 176.094 -0.005 0.000 1.014 111 V CA -0.717 61.587 62.300 0.007 0.000 0.826 111 V CB 1.348 33.220 31.823 0.081 0.000 1.009 111 V HN 0.054 nan 8.190 nan 0.000 0.431 112 I N 1.801 122.366 120.570 -0.008 0.000 3.276 112 I HA 0.637 4.807 4.170 -0.000 0.000 0.306 112 I C -0.153 175.960 176.117 -0.008 0.000 1.060 112 I CA -0.383 60.918 61.300 0.002 0.000 1.133 112 I CB 0.851 38.864 38.000 0.021 0.000 1.473 112 I HN 0.631 nan 8.210 nan 0.000 0.649 113 Q N 1.806 121.602 119.800 -0.007 0.000 2.309 113 Q HA 0.433 4.773 4.340 -0.000 0.000 0.273 113 Q C -2.003 173.971 176.000 -0.043 0.000 1.040 113 Q CA -0.879 54.905 55.803 -0.031 0.000 0.834 113 Q CB 2.722 31.454 28.738 -0.011 0.000 1.345 113 Q HN 0.715 nan 8.270 nan 0.000 0.414 114 L N 5.742 126.940 121.223 -0.043 0.000 2.255 114 L HA 0.557 4.896 4.340 -0.000 0.000 0.289 114 L C -2.549 174.303 176.870 -0.029 0.000 1.046 114 L CA -1.682 53.153 54.840 -0.008 0.000 0.816 114 L CB 1.054 43.154 42.059 0.069 0.000 1.197 114 L HN 0.474 nan 8.230 nan 0.000 0.427 115 P HA 0.130 nan 4.420 nan 0.000 0.269 115 P C 0.009 177.355 177.300 0.077 0.000 1.215 115 P CA 0.125 63.229 63.100 0.005 0.000 0.780 115 P CB 0.784 32.468 31.700 -0.026 0.000 0.898 116 A N 2.033 124.921 122.820 0.114 0.000 1.865 116 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 116 A C 1.834 179.487 177.584 0.115 0.000 1.191 116 A CA 1.615 53.671 52.037 0.031 0.000 0.623 116 A CB -1.899 17.050 19.000 -0.085 0.000 0.826 116 A HN 0.591 nan 8.150 nan 0.000 0.444 117 F N -0.213 119.797 119.950 0.100 0.000 2.346 117 F HA -0.111 4.416 4.527 -0.000 0.000 0.301 117 F C 1.560 177.436 175.800 0.126 0.000 1.070 117 F CA 0.931 59.028 58.000 0.161 0.000 1.407 117 F CB -0.183 38.892 39.000 0.126 0.000 1.072 117 F HN 0.109 nan 8.300 nan 0.000 0.543 118 L N -1.416 119.961 121.223 0.258 0.000 2.766 118 L HA 0.316 4.656 4.340 -0.000 0.000 0.242 118 L C 2.289 179.227 176.870 0.115 0.000 1.136 118 L CA 0.186 55.123 54.840 0.162 0.000 0.933 118 L CB -0.540 41.592 42.059 0.122 0.000 1.241 118 L HN 0.022 nan 8.230 nan 0.000 0.522 119 A N 0.696 123.575 122.820 0.098 0.000 1.971 119 A HA -0.202 4.118 4.320 -0.000 0.000 0.222 119 A C 2.100 179.724 177.584 0.068 0.000 1.182 119 A CA 1.585 53.662 52.037 0.066 0.000 0.649 119 A CB -0.339 18.656 19.000 -0.008 0.000 0.818 119 A HN 0.314 nan 8.150 nan 0.000 0.458 120 R N -0.113 120.433 120.500 0.077 0.000 2.568 120 R HA 0.106 4.446 4.340 -0.000 0.000 0.288 120 R C -0.542 175.784 176.300 0.043 0.000 1.077 120 R CA -0.010 56.125 56.100 0.058 0.000 1.102 120 R CB 0.238 30.588 30.300 0.084 0.000 1.278 120 R HN 0.441 nan 8.270 nan 0.000 0.560 121 Q N 0.702 120.527 119.800 0.042 0.000 2.571 121 Q HA 0.122 4.462 4.340 -0.000 0.000 0.222 121 Q C 0.817 176.809 176.000 -0.014 0.000 1.167 121 Q CA -0.005 55.815 55.803 0.029 0.000 0.966 121 Q CB 1.218 29.988 28.738 0.053 0.000 1.274 121 Q HN 0.092 nan 8.270 nan 0.000 0.552 122 T N 1.134 115.669 114.554 -0.032 0.000 2.624 122 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 122 T C 0.993 175.650 174.700 -0.072 0.000 1.041 122 T CA 1.799 63.856 62.100 -0.072 0.000 1.159 122 T CB 0.130 68.966 68.868 -0.053 0.000 0.863 122 T HN 0.466 nan 8.240 nan 0.000 0.434 123 D N 0.825 121.205 120.400 -0.033 0.000 2.092 123 D HA -0.063 4.577 4.640 -0.000 0.000 0.193 123 D C 2.085 178.376 176.300 -0.015 0.000 0.994 123 D CA 0.796 54.784 54.000 -0.020 0.000 0.828 123 D CB -0.536 40.265 40.800 0.001 0.000 0.963 123 D HN 0.201 nan 8.370 nan 0.000 0.450 124 L N 0.656 121.882 121.223 0.004 0.000 2.191 124 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 124 L C 2.084 178.966 176.870 0.020 0.000 1.103 124 L CA 1.129 55.987 54.840 0.030 0.000 0.769 124 L CB -0.241 41.850 42.059 0.053 0.000 0.908 124 L HN -0.148 nan 8.230 nan 0.000 0.438 125 V N -0.492 119.386 119.914 -0.060 0.000 2.283 125 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 125 V C 2.545 178.483 176.094 -0.261 0.000 1.039 125 V CA 1.733 63.896 62.300 -0.228 0.000 1.016 125 V CB -0.500 31.024 31.823 -0.498 0.000 0.650 125 V HN 0.430 nan 8.190 nan 0.000 0.449 126 E N 0.239 120.317 120.200 -0.203 0.000 2.097 126 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 126 E C 2.265 178.843 176.600 -0.037 0.000 1.000 126 E CA 1.592 57.914 56.400 -0.129 0.000 0.804 126 E CB -0.257 29.390 29.700 -0.088 0.000 0.740 126 E HN 0.572 nan 8.360 nan 0.000 0.454 127 A N 0.549 123.365 122.820 -0.007 0.000 2.015 127 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 127 A C 2.073 179.699 177.584 0.069 0.000 1.163 127 A CA 1.001 53.057 52.037 0.031 0.000 0.646 127 A CB -0.279 18.743 19.000 0.036 0.000 0.806 127 A HN 0.145 nan 8.150 nan 0.000 0.448 128 M N -0.974 118.690 119.600 0.107 0.000 2.447 128 M HA 0.025 4.505 4.480 -0.000 0.000 0.264 128 M C 2.329 178.775 176.300 0.244 0.000 1.095 128 M CA 0.861 56.274 55.300 0.188 0.000 1.125 128 M CB -0.098 32.675 32.600 0.287 0.000 1.389 128 M HN 0.473 nan 8.290 nan 0.000 0.459 129 A N 0.291 123.238 122.820 0.212 0.000 1.968 129 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 129 A C 2.182 179.840 177.584 0.124 0.000 1.169 129 A CA 1.226 53.393 52.037 0.217 0.000 0.638 129 A CB -0.320 18.718 19.000 0.062 0.000 0.812 129 A HN 0.250 nan 8.150 nan 0.000 0.446 130 K N -0.176 120.272 120.400 0.079 0.000 1.978 130 K HA -0.171 4.149 4.320 -0.000 0.000 0.214 130 K C 2.361 178.996 176.600 0.059 0.000 1.049 130 K CA 2.184 58.505 56.287 0.056 0.000 0.939 130 K CB -0.928 31.596 32.500 0.042 0.000 0.721 130 K HN 0.694 nan 8.250 nan 0.000 0.441 131 T N -2.055 112.537 114.554 0.063 0.000 2.731 131 T HA -0.272 4.078 4.350 -0.000 0.000 0.263 131 T C 1.644 176.372 174.700 0.046 0.000 1.033 131 T CA 2.537 64.669 62.100 0.052 0.000 1.160 131 T CB -0.911 67.991 68.868 0.057 0.000 0.849 131 T HN 0.546 nan 8.240 nan 0.000 0.469 132 G N 1.443 110.278 108.800 0.058 0.000 2.199 132 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.254 132 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.254 132 G C 0.428 175.347 174.900 0.032 0.000 0.982 132 G CA 0.444 45.572 45.100 0.047 0.000 0.632 132 G HN 1.512 nan 8.290 nan 0.000 0.529 133 A N -0.170 122.667 122.820 0.029 0.000 2.366 133 A HA 0.656 4.976 4.320 -0.000 0.000 0.250 133 A C 1.073 178.653 177.584 -0.007 0.000 1.099 133 A CA 0.511 52.555 52.037 0.011 0.000 0.794 133 A CB 0.432 19.440 19.000 0.013 0.000 1.056 133 A HN 1.222 nan 8.150 nan 0.000 0.499 134 V N 1.236 121.142 119.914 -0.015 0.000 2.843 134 V HA 0.144 4.264 4.120 -0.000 0.000 0.305 134 V C 0.269 176.323 176.094 -0.067 0.000 1.065 134 V CA 0.347 62.627 62.300 -0.033 0.000 1.116 134 V CB 0.444 32.264 31.823 -0.005 0.000 0.968 134 V HN 0.544 nan 8.190 nan 0.000 0.487 135 I N 3.415 123.904 120.570 -0.135 0.000 2.689 135 I HA 0.407 4.577 4.170 -0.000 0.000 0.299 135 I C -0.224 175.773 176.117 -0.201 0.000 1.059 135 I CA -0.458 60.712 61.300 -0.216 0.000 1.055 135 I CB 1.974 39.685 38.000 -0.481 0.000 1.243 135 I HN 0.685 nan 8.210 nan 0.000 0.425 136 N N 4.144 122.740 118.700 -0.173 0.000 2.524 136 N HA 0.386 5.126 4.740 -0.000 0.000 0.261 136 N C -1.609 173.802 175.510 -0.164 0.000 0.998 136 N CA -0.275 52.678 53.050 -0.161 0.000 0.915 136 N CB 1.911 40.325 38.487 -0.120 0.000 1.187 136 N HN 0.288 nan 8.380 nan 0.000 0.507 137 V N 4.545 124.355 119.914 -0.173 0.000 2.368 137 V HA 0.198 4.318 4.120 -0.000 0.000 0.266 137 V C 0.275 176.293 176.094 -0.126 0.000 1.045 137 V CA -0.509 61.716 62.300 -0.125 0.000 0.899 137 V CB 0.803 32.568 31.823 -0.098 0.000 1.006 137 V HN 0.520 nan 8.190 nan 0.000 0.470 138 K N 4.369 124.691 120.400 -0.131 0.000 2.298 138 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 138 K C 0.133 176.634 176.600 -0.165 0.000 1.032 138 K CA -0.283 55.901 56.287 -0.172 0.000 0.958 138 K CB 0.891 33.281 32.500 -0.184 0.000 0.978 138 K HN 0.560 nan 8.250 nan 0.000 0.472 139 K N 4.788 125.078 120.400 -0.183 0.000 2.310 139 K HA 0.161 4.481 4.320 -0.000 0.000 0.290 139 K C -2.341 174.077 176.600 -0.302 0.000 1.077 139 K CA -1.561 54.600 56.287 -0.210 0.000 0.922 139 K CB 0.418 32.816 32.500 -0.171 0.000 1.057 139 K HN 0.150 nan 8.250 nan 0.000 0.479 140 P HA -0.118 nan 4.420 nan 0.000 0.266 140 P C -0.033 176.908 177.300 -0.598 0.000 1.193 140 P CA 0.140 62.832 63.100 -0.680 0.000 0.770 140 P CB 0.558 31.482 31.700 -1.293 0.000 0.836 141 Q N 1.948 121.486 119.800 -0.436 0.000 2.369 141 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 141 Q C 0.620 176.537 176.000 -0.138 0.000 0.963 141 Q CA 1.357 57.035 55.803 -0.209 0.000 0.894 141 Q CB -0.631 28.067 28.738 -0.067 0.000 0.965 141 Q HN 0.587 nan 8.270 nan 0.000 0.475 142 F N -0.977 118.897 119.950 -0.127 0.000 2.730 142 F HA 0.610 5.137 4.527 -0.000 0.000 0.295 142 F C -0.535 175.216 175.800 -0.081 0.000 1.143 142 F CA -0.975 56.969 58.000 -0.094 0.000 1.367 142 F CB 0.456 39.395 39.000 -0.102 0.000 0.970 142 F HN -0.249 nan 8.300 nan 0.000 0.514 143 V N 1.025 120.741 119.914 -0.331 0.000 2.638 143 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 143 V C -0.010 175.987 176.094 -0.162 0.000 1.052 143 V CA -1.017 61.145 62.300 -0.231 0.000 0.885 143 V CB 1.995 33.593 31.823 -0.374 0.000 0.999 143 V HN 0.412 nan 8.190 nan 0.000 0.424 144 S N 5.594 121.237 115.700 -0.096 0.000 2.576 144 S HA 0.312 4.782 4.470 -0.000 0.000 0.276 144 S C -1.276 173.262 174.600 -0.104 0.000 1.339 144 S CA -0.832 57.313 58.200 -0.092 0.000 1.039 144 S CB 1.056 64.219 63.200 -0.061 0.000 0.902 144 S HN 0.630 nan 8.310 nan 0.000 0.516 145 P HA -0.097 nan 4.420 nan 0.000 0.216 145 P C 1.393 178.647 177.300 -0.078 0.000 1.150 145 P CA 1.825 64.857 63.100 -0.113 0.000 0.843 145 P CB -0.616 31.000 31.700 -0.140 0.000 0.787 146 G N -0.450 108.311 108.800 -0.065 0.000 2.882 146 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.206 146 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.206 146 G C 1.330 176.208 174.900 -0.037 0.000 1.155 146 G CA 0.129 45.202 45.100 -0.045 0.000 0.800 146 G HN 0.258 nan 8.290 nan 0.000 0.524 147 Q N -0.298 119.475 119.800 -0.045 0.000 2.247 147 Q HA 0.223 4.563 4.340 -0.000 0.000 0.211 147 Q C 1.908 177.889 176.000 -0.032 0.000 0.861 147 Q CA -0.162 55.620 55.803 -0.035 0.000 0.949 147 Q CB 0.244 28.958 28.738 -0.040 0.000 1.115 147 Q HN 0.386 nan 8.270 nan 0.000 0.507 148 M N -0.106 119.471 119.600 -0.039 0.000 2.700 148 M HA 0.024 4.504 4.480 -0.000 0.000 0.249 148 M C 1.585 177.883 176.300 -0.003 0.000 1.082 148 M CA 0.580 55.863 55.300 -0.029 0.000 1.077 148 M CB -0.960 31.616 32.600 -0.041 0.000 1.477 148 M HN 0.121 nan 8.290 nan 0.000 0.529 149 G N 0.987 109.786 108.800 -0.002 0.000 2.396 149 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.214 149 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.214 149 G C 1.465 176.378 174.900 0.021 0.000 1.166 149 G CA 0.204 45.310 45.100 0.010 0.000 0.793 149 G HN 0.416 nan 8.290 nan 0.000 0.533 150 N N 0.808 119.517 118.700 0.014 0.000 2.104 150 N HA -0.110 4.630 4.740 -0.000 0.000 0.190 150 N C 2.054 177.585 175.510 0.035 0.000 1.024 150 N CA 1.053 54.113 53.050 0.016 0.000 0.853 150 N CB -0.186 38.304 38.487 0.006 0.000 1.008 150 N HN 0.220 nan 8.380 nan 0.000 0.424 151 I N 0.868 121.472 120.570 0.057 0.000 2.315 151 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 151 I C 2.260 178.526 176.117 0.248 0.000 1.117 151 I CA 0.604 61.983 61.300 0.132 0.000 1.404 151 I CB -0.441 37.643 38.000 0.139 0.000 1.071 151 I HN -0.120 nan 8.210 nan 0.000 0.419 152 V N 0.429 120.436 119.914 0.155 0.000 2.427 152 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 152 V C 2.063 178.251 176.094 0.156 0.000 1.051 152 V CA 1.759 64.151 62.300 0.154 0.000 1.048 152 V CB -0.758 31.104 31.823 0.065 0.000 0.666 152 V HN 0.365 nan 8.190 nan 0.000 0.456 153 D N 0.566 121.022 120.400 0.093 0.000 2.078 153 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 153 D C 2.190 178.518 176.300 0.045 0.000 0.990 153 D CA 1.281 55.316 54.000 0.058 0.000 0.827 153 D CB -0.304 40.513 40.800 0.028 0.000 0.975 153 D HN 0.380 nan 8.370 nan 0.000 0.451 154 K N -0.412 119.992 120.400 0.007 0.000 2.286 154 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 154 K C 1.921 178.423 176.600 -0.164 0.000 1.045 154 K CA 0.695 56.926 56.287 -0.095 0.000 0.935 154 K CB -0.127 32.276 32.500 -0.161 0.000 0.737 154 K HN 0.103 nan 8.250 nan 0.000 0.460 155 F N 1.040 120.989 119.950 -0.001 0.000 2.270 155 F HA -0.010 4.517 4.527 -0.000 0.000 0.295 155 F C 2.323 178.124 175.800 0.002 0.000 1.087 155 F CA 0.852 58.853 58.000 0.001 0.000 1.365 155 F CB -0.059 38.940 39.000 -0.001 0.000 1.056 155 F HN -0.116 nan 8.300 nan 0.000 0.506 156 K N 0.872 121.375 120.400 0.173 0.000 2.009 156 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 156 K C 1.845 178.483 176.600 0.063 0.000 1.049 156 K CA 2.174 58.522 56.287 0.101 0.000 0.929 156 K CB -0.267 32.274 32.500 0.068 0.000 0.714 156 K HN 0.249 nan 8.250 nan 0.000 0.440 157 E N -0.584 119.636 120.200 0.033 0.000 2.097 157 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 157 E C 1.849 178.451 176.600 0.004 0.000 1.000 157 E CA 1.226 57.630 56.400 0.008 0.000 0.804 157 E CB -0.301 29.390 29.700 -0.015 0.000 0.740 157 E HN 0.597 nan 8.360 nan 0.000 0.454 158 G N -0.688 108.109 108.800 -0.006 0.000 2.708 158 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.210 158 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.210 158 G C 1.071 175.996 174.900 0.042 0.000 1.141 158 G CA 0.551 45.649 45.100 -0.003 0.000 0.788 158 G HN 0.464 nan 8.290 nan 0.000 0.531 159 G N -0.683 108.149 108.800 0.053 0.000 2.217 159 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 159 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 159 G C 0.329 175.274 174.900 0.076 0.000 0.990 159 G CA 0.149 45.281 45.100 0.054 0.000 0.627 159 G HN 0.590 nan 8.290 nan 0.000 0.522 160 N N 0.936 119.710 118.700 0.124 0.000 2.434 160 N HA 0.433 5.173 4.740 -0.000 0.000 0.272 160 N C 0.209 175.787 175.510 0.114 0.000 1.040 160 N CA 0.119 53.249 53.050 0.133 0.000 0.956 160 N CB 0.949 39.566 38.487 0.217 0.000 1.108 160 N HN 0.477 nan 8.380 nan 0.000 0.481 161 E N 1.648 121.882 120.200 0.057 0.000 2.876 161 E HA 0.072 4.422 4.350 -0.000 0.000 0.208 161 E C -0.731 175.872 176.600 0.005 0.000 0.981 161 E CA -0.008 56.415 56.400 0.038 0.000 1.174 161 E CB 0.422 30.144 29.700 0.036 0.000 1.047 161 E HN 0.502 nan 8.360 nan 0.000 0.477 162 K N 0.522 120.912 120.400 -0.017 0.000 2.484 162 K HA 0.438 4.758 4.320 -0.000 0.000 0.226 162 K C -0.639 175.909 176.600 -0.086 0.000 1.031 162 K CA -0.483 55.784 56.287 -0.033 0.000 1.026 162 K CB 1.454 33.943 32.500 -0.018 0.000 1.412 162 K HN -0.194 nan 8.250 nan 0.000 0.492 163 V N 3.346 123.202 119.914 -0.097 0.000 2.735 163 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 163 V C -0.616 175.415 176.094 -0.105 0.000 1.061 163 V CA -1.009 61.195 62.300 -0.159 0.000 0.913 163 V CB 1.653 33.342 31.823 -0.223 0.000 1.005 163 V HN 0.531 nan 8.190 nan 0.000 0.428 164 I N 3.978 124.474 120.570 -0.124 0.000 2.603 164 I HA 0.526 4.696 4.170 -0.000 0.000 0.300 164 I C -0.388 175.656 176.117 -0.122 0.000 1.017 164 I CA -0.369 60.871 61.300 -0.100 0.000 1.098 164 I CB 1.845 39.773 38.000 -0.120 0.000 1.279 164 I HN 0.371 nan 8.210 nan 0.000 0.437 165 L N 4.478 125.648 121.223 -0.089 0.000 2.322 165 L HA 0.536 4.875 4.340 -0.000 0.000 0.281 165 L C -0.877 175.948 176.870 -0.075 0.000 1.014 165 L CA -0.521 54.272 54.840 -0.079 0.000 0.815 165 L CB 1.685 43.721 42.059 -0.040 0.000 1.247 165 L HN 0.559 nan 8.230 nan 0.000 0.421 166 C N 2.431 121.670 119.300 -0.101 0.000 2.345 166 C HA 0.450 4.910 4.460 -0.000 0.000 0.323 166 C C -0.286 174.671 174.990 -0.055 0.000 1.276 166 C CA -0.539 58.422 59.018 -0.095 0.000 1.543 166 C CB 1.147 28.759 27.740 -0.213 0.000 2.211 166 C HN 0.832 nan 8.230 nan 0.000 0.493 167 D N 2.401 122.850 120.400 0.082 0.000 2.198 167 D HA 0.585 5.225 4.640 -0.000 0.000 0.245 167 D C 0.415 176.800 176.300 0.142 0.000 1.079 167 D CA -0.319 53.744 54.000 0.105 0.000 0.854 167 D CB 0.745 41.676 40.800 0.219 0.000 1.148 167 D HN 0.636 nan 8.370 nan 0.000 0.456 168 R N 2.256 122.748 120.500 -0.013 0.000 2.659 168 R HA 0.566 4.906 4.340 -0.000 0.000 0.418 168 R C 0.429 176.722 176.300 -0.011 0.000 1.076 168 R CA -0.454 55.621 56.100 -0.042 0.000 1.093 168 R CB 0.232 30.348 30.300 -0.306 0.000 1.400 168 R HN 0.506 nan 8.270 nan 0.000 0.583 169 G N -0.490 108.322 108.800 0.019 0.000 2.699 169 G HA2 0.305 4.265 3.960 -0.000 0.000 0.686 169 G HA3 0.305 4.265 3.960 -0.000 0.000 0.686 169 G C -0.846 174.018 174.900 -0.059 0.000 1.301 169 G CA -0.586 44.511 45.100 -0.006 0.000 0.816 169 G HN 0.653 nan 8.290 nan 0.000 0.595 170 A N 0.517 123.311 122.820 -0.044 0.000 2.413 170 A HA 0.810 5.130 4.320 -0.000 0.000 0.307 170 A C 0.259 177.870 177.584 0.046 0.000 1.087 170 A CA -0.539 51.480 52.037 -0.029 0.000 0.750 170 A CB 1.296 20.265 19.000 -0.053 0.000 1.296 170 A HN 0.996 nan 8.150 nan 0.000 0.423 171 N N 0.478 119.218 118.700 0.067 0.000 2.411 171 N HA 0.096 4.836 4.740 -0.000 0.000 0.261 171 N C -1.652 173.966 175.510 0.181 0.000 1.248 171 N CA 0.915 54.033 53.050 0.114 0.000 0.885 171 N CB 0.160 38.703 38.487 0.092 0.000 1.062 171 N HN 0.492 nan 8.380 nan 0.000 0.471 172 F N 3.334 123.280 119.950 -0.007 0.000 2.691 172 F HA 0.380 4.907 4.527 -0.000 0.000 0.371 172 F C 0.609 176.388 175.800 -0.034 0.000 1.159 172 F CA 0.207 58.192 58.000 -0.024 0.000 1.174 172 F CB 0.018 39.011 39.000 -0.012 0.000 1.419 172 F HN 0.691 nan 8.300 nan 0.000 0.514 173 G N 2.811 111.444 108.800 -0.280 0.000 2.553 173 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 173 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 173 G C -1.312 173.470 174.900 -0.197 0.000 1.277 173 G CA -0.464 44.417 45.100 -0.365 0.000 0.910 173 G HN 0.454 nan 8.290 nan 0.000 0.576 174 Y N 2.247 122.517 120.300 -0.050 0.000 2.316 174 Y HA 0.423 4.973 4.550 -0.000 0.000 0.331 174 Y C 0.967 176.880 175.900 0.021 0.000 1.083 174 Y CA -0.058 58.036 58.100 -0.009 0.000 1.206 174 Y CB 0.786 39.238 38.460 -0.013 0.000 1.195 174 Y HN 0.587 nan 8.280 nan 0.000 0.497 175 D N 2.389 122.927 120.400 0.230 0.000 2.737 175 D HA -0.292 4.348 4.640 -0.000 0.000 0.238 175 D C -0.399 175.987 176.300 0.143 0.000 1.157 175 D CA 0.931 55.024 54.000 0.156 0.000 0.694 175 D CB -0.843 40.030 40.800 0.122 0.000 1.021 175 D HN 0.830 nan 8.370 nan 0.000 0.420 176 N N -0.524 118.267 118.700 0.153 0.000 3.043 176 N HA 0.508 5.248 4.740 -0.000 0.000 0.243 176 N C -1.528 174.088 175.510 0.176 0.000 1.347 176 N CA -0.648 52.502 53.050 0.166 0.000 0.896 176 N CB 1.413 40.024 38.487 0.207 0.000 1.501 176 N HN -0.021 nan 8.380 nan 0.000 0.504 177 L N 1.639 122.952 121.223 0.150 0.000 2.371 177 L HA 0.780 5.120 4.340 -0.000 0.000 0.262 177 L C -1.014 175.884 176.870 0.048 0.000 1.006 177 L CA -0.958 53.948 54.840 0.111 0.000 0.818 177 L CB 2.147 44.261 42.059 0.092 0.000 1.354 177 L HN 0.322 nan 8.230 nan 0.000 0.415 178 V N 2.192 122.092 119.914 -0.022 0.000 2.888 178 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 178 V C -1.039 174.995 176.094 -0.101 0.000 1.114 178 V CA -0.490 61.721 62.300 -0.148 0.000 0.940 178 V CB 2.681 34.230 31.823 -0.457 0.000 1.021 178 V HN 0.383 nan 8.190 nan 0.000 0.426 179 V N 4.897 124.765 119.914 -0.077 0.000 2.383 179 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 179 V C -0.199 175.777 176.094 -0.196 0.000 1.036 179 V CA -0.405 61.838 62.300 -0.095 0.000 0.889 179 V CB 1.506 33.340 31.823 0.018 0.000 0.985 179 V HN 0.931 nan 8.190 nan 0.000 0.459 180 D N 5.244 125.480 120.400 -0.274 0.000 2.365 180 D HA 0.202 4.842 4.640 -0.000 0.000 0.237 180 D C 1.002 177.058 176.300 -0.406 0.000 1.190 180 D CA -0.351 53.481 54.000 -0.280 0.000 0.867 180 D CB 1.113 41.765 40.800 -0.247 0.000 1.050 180 D HN 0.322 nan 8.370 nan 0.000 0.491 181 M N 3.312 122.753 119.600 -0.265 0.000 2.539 181 M HA -0.077 4.402 4.480 -0.000 0.000 0.261 181 M C 1.376 177.577 176.300 -0.166 0.000 1.069 181 M CA 0.760 55.949 55.300 -0.185 0.000 1.081 181 M CB -0.272 32.309 32.600 -0.031 0.000 1.412 181 M HN 0.545 nan 8.290 nan 0.000 0.482 182 L N -1.379 119.720 121.223 -0.206 0.000 2.509 182 L HA 0.069 4.409 4.340 -0.000 0.000 0.222 182 L C 2.278 179.033 176.870 -0.192 0.000 1.123 182 L CA 0.206 54.961 54.840 -0.141 0.000 0.856 182 L CB -0.656 41.338 42.059 -0.108 0.000 0.985 182 L HN 0.303 nan 8.230 nan 0.000 0.456 183 G N -0.633 107.947 108.800 -0.366 0.000 2.650 183 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 183 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 183 G C 1.198 175.917 174.900 -0.300 0.000 1.136 183 G CA 0.002 44.897 45.100 -0.342 0.000 0.789 183 G HN 0.134 nan 8.290 nan 0.000 0.536 184 F N 1.815 121.702 119.950 -0.105 0.000 2.084 184 F HA -0.011 4.516 4.527 -0.000 0.000 0.296 184 F C 2.959 178.719 175.800 -0.066 0.000 1.111 184 F CA 1.264 59.208 58.000 -0.095 0.000 1.224 184 F CB -0.780 38.150 39.000 -0.116 0.000 0.991 184 F HN 0.065 nan 8.300 nan 0.000 0.471 185 S N 0.294 116.063 115.700 0.116 0.000 2.370 185 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 185 S C 2.176 176.785 174.600 0.016 0.000 1.033 185 S CA 0.954 59.185 58.200 0.053 0.000 1.011 185 S CB -0.380 62.837 63.200 0.028 0.000 0.852 185 S HN 0.141 nan 8.310 nan 0.000 0.457 186 I N 1.571 122.131 120.570 -0.016 0.000 2.286 186 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 186 I C 2.178 178.282 176.117 -0.021 0.000 1.115 186 I CA 1.496 62.778 61.300 -0.030 0.000 1.392 186 I CB -1.043 36.921 38.000 -0.060 0.000 1.065 186 I HN 0.382 nan 8.210 nan 0.000 0.418 187 M N -0.074 119.517 119.600 -0.015 0.000 2.132 187 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 187 M C 2.222 178.530 176.300 0.014 0.000 1.065 187 M CA 1.534 56.832 55.300 -0.004 0.000 1.122 187 M CB -0.323 32.283 32.600 0.009 0.000 1.365 187 M HN 0.105 nan 8.290 nan 0.000 0.411 188 K N 0.568 120.987 120.400 0.032 0.000 1.978 188 K HA -0.213 4.107 4.320 -0.000 0.000 0.214 188 K C 2.047 178.655 176.600 0.015 0.000 1.049 188 K CA 1.496 57.799 56.287 0.027 0.000 0.939 188 K CB -0.452 32.069 32.500 0.035 0.000 0.721 188 K HN 0.226 nan 8.250 nan 0.000 0.441 189 K N 1.508 121.914 120.400 0.011 0.000 2.015 189 K HA -0.205 4.114 4.320 -0.000 0.000 0.220 189 K C 1.991 178.592 176.600 0.002 0.000 1.055 189 K CA 2.436 58.726 56.287 0.005 0.000 0.951 189 K CB -0.509 31.991 32.500 -0.000 0.000 0.725 189 K HN 0.188 nan 8.250 nan 0.000 0.449 190 V N 0.379 120.292 119.914 -0.002 0.000 3.241 190 V HA -0.040 4.080 4.120 -0.000 0.000 0.269 190 V C 1.392 177.487 176.094 0.002 0.000 1.151 190 V CA 1.845 64.143 62.300 -0.003 0.000 1.158 190 V CB -0.503 31.314 31.823 -0.009 0.000 0.764 190 V HN 0.461 nan 8.190 nan 0.000 0.508 191 S N -0.477 115.226 115.700 0.004 0.000 2.574 191 S HA 0.482 4.952 4.470 -0.000 0.000 0.242 191 S C 1.471 176.076 174.600 0.009 0.000 0.982 191 S CA 0.317 58.522 58.200 0.007 0.000 0.977 191 S CB -0.137 63.065 63.200 0.004 0.000 0.814 191 S HN 1.808 nan 8.310 nan 0.000 0.464 192 G N 2.426 111.232 108.800 0.010 0.000 2.258 192 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.274 192 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.274 192 G C 0.357 175.264 174.900 0.011 0.000 1.021 192 G CA 0.107 45.213 45.100 0.011 0.000 0.798 192 G HN 0.658 nan 8.290 nan 0.000 0.507 193 N N -1.600 117.107 118.700 0.011 0.000 2.747 193 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 193 N C 0.677 176.195 175.510 0.014 0.000 1.107 193 N CA 1.258 54.316 53.050 0.014 0.000 0.707 193 N CB -1.262 37.233 38.487 0.014 0.000 1.054 193 N HN 0.706 nan 8.380 nan 0.000 0.555 194 S N 0.859 116.565 115.700 0.010 0.000 2.572 194 S HA 0.164 4.633 4.470 -0.000 0.000 0.267 194 S C -2.015 172.591 174.600 0.010 0.000 1.361 194 S CA -0.368 57.835 58.200 0.005 0.000 1.009 194 S CB 0.577 63.774 63.200 -0.006 0.000 0.888 194 S HN 0.094 nan 8.310 nan 0.000 0.553 195 P HA 0.231 nan 4.420 nan 0.000 0.271 195 P C -1.282 176.022 177.300 0.007 0.000 1.216 195 P CA -0.145 62.967 63.100 0.020 0.000 0.771 195 P CB 0.464 32.186 31.700 0.035 0.000 0.864 196 V N 5.028 124.952 119.914 0.016 0.000 2.555 196 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 196 V C 0.383 176.479 176.094 0.003 0.000 1.038 196 V CA -0.572 61.742 62.300 0.023 0.000 0.887 196 V CB 1.420 33.287 31.823 0.072 0.000 0.991 196 V HN 0.417 nan 8.190 nan 0.000 0.434 197 I N 0.690 121.267 120.570 0.012 0.000 2.934 197 I HA 0.692 4.862 4.170 -0.000 0.000 0.306 197 I C -1.553 174.659 176.117 0.157 0.000 1.110 197 I CA -0.791 60.528 61.300 0.031 0.000 1.019 197 I CB 2.431 40.391 38.000 -0.067 0.000 1.227 197 I HN 0.461 nan 8.210 nan 0.000 0.434 198 F N 3.633 123.568 119.950 -0.026 0.000 2.411 198 F HA 0.439 4.966 4.527 -0.000 0.000 0.352 198 F C -0.325 175.533 175.800 0.097 0.000 1.123 198 F CA -1.079 56.951 58.000 0.049 0.000 1.044 198 F CB 1.096 40.072 39.000 -0.039 0.000 1.135 198 F HN 0.533 nan 8.300 nan 0.000 0.461 199 D N 6.013 126.398 120.400 -0.026 0.000 2.500 199 D HA 0.069 4.709 4.640 -0.000 0.000 0.219 199 D C 1.045 177.072 176.300 -0.455 0.000 1.137 199 D CA 0.137 54.022 54.000 -0.191 0.000 0.946 199 D CB 0.854 41.471 40.800 -0.305 0.000 1.022 199 D HN 0.488 nan 8.370 nan 0.000 0.518 200 V N 3.703 123.194 119.914 -0.704 0.000 2.343 200 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 200 V C 2.244 178.200 176.094 -0.229 0.000 1.051 200 V CA 2.989 64.838 62.300 -0.752 0.000 1.036 200 V CB -0.469 31.032 31.823 -0.537 0.000 0.654 200 V HN 0.738 nan 8.190 nan 0.000 0.451 201 T N -3.103 111.416 114.554 -0.059 0.000 2.867 201 T HA -0.271 4.079 4.350 -0.000 0.000 0.268 201 T C 1.778 176.524 174.700 0.076 0.000 1.057 201 T CA 1.963 64.076 62.100 0.022 0.000 1.136 201 T CB -0.768 68.142 68.868 0.071 0.000 0.874 201 T HN 0.785 nan 8.240 nan 0.000 0.466 202 H N 0.261 119.306 119.070 -0.043 0.000 2.548 202 H HA 0.546 5.102 4.556 -0.000 0.000 0.265 202 H C 2.140 177.460 175.328 -0.014 0.000 0.969 202 H CA 0.137 56.168 56.048 -0.028 0.000 1.155 202 H CB -0.012 29.709 29.762 -0.068 0.000 1.394 202 H HN 0.492 nan 8.280 nan 0.000 0.570 203 A N 0.204 123.080 122.820 0.094 0.000 2.218 203 A HA 0.136 4.456 4.320 -0.000 0.000 0.209 203 A C 1.139 178.786 177.584 0.104 0.000 1.168 203 A CA 0.139 52.233 52.037 0.096 0.000 0.804 203 A CB 0.155 19.239 19.000 0.139 0.000 0.834 203 A HN 0.389 nan 8.150 nan 0.000 0.482 204 L N 0.250 121.526 121.223 0.089 0.000 3.154 204 L HA 0.187 4.527 4.340 -0.000 0.000 0.266 204 L C -0.120 176.794 176.870 0.074 0.000 1.300 204 L CA -0.460 54.424 54.840 0.073 0.000 1.028 204 L CB -0.236 41.849 42.059 0.043 0.000 1.412 204 L HN 0.437 nan 8.230 nan 0.000 0.564 219 A N 0.525 123.343 122.820 -0.004 0.000 2.261 219 A HA 0.009 4.329 4.320 -0.000 0.000 0.208 219 A C 0.925 178.519 177.584 0.017 0.000 1.223 219 A CA 0.819 52.857 52.037 0.001 0.000 0.833 219 A CB -0.383 18.621 19.000 0.008 0.000 0.830 219 A HN 0.504 nan 8.150 nan 0.000 0.483 220 Q N -1.128 118.683 119.800 0.018 0.000 2.297 220 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 220 Q C 1.815 177.848 176.000 0.054 0.000 0.931 220 Q CA 0.772 56.598 55.803 0.038 0.000 0.885 220 Q CB -0.069 28.692 28.738 0.038 0.000 0.991 220 Q HN 0.445 nan 8.270 nan 0.000 0.498 221 V N 1.490 121.417 119.914 0.022 0.000 2.357 221 V HA -0.399 3.721 4.120 -0.000 0.000 0.257 221 V C 2.207 178.379 176.094 0.130 0.000 1.082 221 V CA 2.217 64.524 62.300 0.012 0.000 1.078 221 V CB -0.966 30.778 31.823 -0.131 0.000 0.663 221 V HN 0.444 nan 8.190 nan 0.000 0.455 222 A N 0.471 123.383 122.820 0.154 0.000 1.840 222 A HA -0.196 4.123 4.320 -0.000 0.000 0.214 222 A C 2.245 179.954 177.584 0.208 0.000 1.198 222 A CA 1.483 53.698 52.037 0.297 0.000 0.608 222 A CB -0.532 18.613 19.000 0.241 0.000 0.839 222 A HN 0.745 nan 8.150 nan 0.000 0.443 223 E N 0.033 120.315 120.200 0.136 0.000 2.085 223 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 223 E C 2.021 178.698 176.600 0.128 0.000 0.994 223 E CA 1.348 57.812 56.400 0.106 0.000 0.801 223 E CB -0.569 29.177 29.700 0.077 0.000 0.743 223 E HN 0.508 nan 8.360 nan 0.000 0.453 224 L N 0.700 122.019 121.223 0.160 0.000 2.056 224 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 224 L C 2.542 179.615 176.870 0.338 0.000 1.078 224 L CA 1.549 56.526 54.840 0.228 0.000 0.749 224 L CB -0.500 41.702 42.059 0.238 0.000 0.901 224 L HN 0.282 nan 8.230 nan 0.000 0.433 225 A N -0.469 122.535 122.820 0.306 0.000 2.066 225 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 225 A C 2.226 179.892 177.584 0.137 0.000 1.157 225 A CA 0.774 52.992 52.037 0.301 0.000 0.670 225 A CB -0.331 18.855 19.000 0.310 0.000 0.804 225 A HN 0.397 nan 8.150 nan 0.000 0.453 226 R N -0.425 120.134 120.500 0.098 0.000 2.055 226 R HA -0.017 4.322 4.340 -0.000 0.000 0.228 226 R C 2.610 178.921 176.300 0.018 0.000 1.143 226 R CA 1.129 57.238 56.100 0.015 0.000 0.945 226 R CB -0.587 29.727 30.300 0.024 0.000 0.841 226 R HN 0.458 nan 8.270 nan 0.000 0.429 227 A N 1.171 124.023 122.820 0.053 0.000 1.881 227 A HA -0.223 4.096 4.320 -0.000 0.000 0.219 227 A C 2.420 179.990 177.584 -0.023 0.000 1.215 227 A CA 2.276 54.328 52.037 0.025 0.000 0.648 227 A CB -1.692 17.335 19.000 0.044 0.000 0.832 227 A HN 0.523 nan 8.150 nan 0.000 0.455 228 G N -1.054 107.737 108.800 -0.015 0.000 2.529 228 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.219 228 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.219 228 G C 1.518 176.278 174.900 -0.234 0.000 1.177 228 G CA 1.707 46.672 45.100 -0.226 0.000 0.773 228 G HN 0.373 nan 8.290 nan 0.000 0.573 229 M N 1.162 120.679 119.600 -0.138 0.000 2.080 229 M HA 0.005 4.485 4.480 -0.000 0.000 0.260 229 M C 3.047 179.274 176.300 -0.121 0.000 1.068 229 M CA 1.285 56.472 55.300 -0.187 0.000 1.109 229 M CB -1.499 30.962 32.600 -0.232 0.000 1.342 229 M HN 0.328 nan 8.290 nan 0.000 0.405 230 A N -0.356 122.423 122.820 -0.069 0.000 2.076 230 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 230 A C 2.470 180.044 177.584 -0.017 0.000 1.160 230 A CA 1.451 53.479 52.037 -0.014 0.000 0.653 230 A CB -0.901 18.100 19.000 0.003 0.000 0.801 230 A HN 0.318 nan 8.150 nan 0.000 0.455 231 V N -0.987 118.885 119.914 -0.070 0.000 2.453 231 V HA 0.222 4.342 4.120 -0.000 0.000 0.247 231 V C 1.358 177.418 176.094 -0.057 0.000 1.048 231 V CA 1.362 63.627 62.300 -0.058 0.000 1.049 231 V CB -1.138 30.635 31.823 -0.082 0.000 0.672 231 V HN 1.301 nan 8.190 nan 0.000 0.457 232 G N 0.272 109.012 108.800 -0.099 0.000 3.373 232 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.685 232 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.685 232 G C -1.094 173.736 174.900 -0.116 0.000 1.166 232 G CA -0.513 44.551 45.100 -0.059 0.000 1.063 232 G HN 0.280 nan 8.290 nan 0.000 0.481 233 L N 1.295 122.451 121.223 -0.112 0.000 2.303 233 L HA 0.838 5.178 4.340 -0.000 0.000 0.256 233 L C 1.572 178.455 176.870 0.022 0.000 1.034 233 L CA -0.751 54.019 54.840 -0.117 0.000 0.832 233 L CB 1.611 43.530 42.059 -0.233 0.000 1.403 233 L HN 0.715 nan 8.230 nan 0.000 0.419 234 A N 0.253 123.102 122.820 0.048 0.000 1.874 234 A HA 0.457 4.777 4.320 -0.000 0.000 0.214 234 A C 0.849 178.582 177.584 0.249 0.000 1.189 234 A CA 1.324 53.437 52.037 0.127 0.000 0.615 234 A CB -0.292 18.769 19.000 0.102 0.000 0.830 234 A HN 0.825 nan 8.150 nan 0.000 0.443 235 G N -2.251 106.695 108.800 0.244 0.000 2.870 235 G HA2 0.530 4.490 3.960 -0.000 0.000 0.299 235 G HA3 0.530 4.490 3.960 -0.000 0.000 0.299 235 G C -1.915 173.181 174.900 0.327 0.000 1.324 235 G CA -0.259 45.103 45.100 0.436 0.000 0.808 235 G HN 0.694 nan 8.290 nan 0.000 0.535 236 L N -0.406 121.095 121.223 0.462 0.000 2.505 236 L HA 0.756 5.095 4.340 -0.000 0.000 0.266 236 L C -2.015 175.092 176.870 0.395 0.000 0.954 236 L CA -0.890 54.139 54.840 0.314 0.000 0.852 236 L CB 1.761 43.920 42.059 0.166 0.000 1.282 236 L HN 0.481 nan 8.230 nan 0.000 0.403 237 F N 6.132 126.150 119.950 0.113 0.000 2.443 237 F HA 0.819 5.346 4.527 -0.000 0.000 0.335 237 F C -0.583 175.253 175.800 0.060 0.000 1.104 237 F CA -0.467 57.589 58.000 0.095 0.000 1.013 237 F CB 1.199 40.191 39.000 -0.012 0.000 1.136 237 F HN 0.547 nan 8.300 nan 0.000 0.470 238 I N 3.370 123.977 120.570 0.062 0.000 3.181 238 I HA 0.396 4.565 4.170 -0.000 0.000 0.311 238 I C -1.844 174.299 176.117 0.042 0.000 1.287 238 I CA -0.481 60.905 61.300 0.143 0.000 0.958 238 I CB 2.437 40.547 38.000 0.183 0.000 1.294 238 I HN 0.637 nan 8.210 nan 0.000 0.467 239 E N 2.653 122.926 120.200 0.121 0.000 2.383 239 E HA 0.766 5.116 4.350 -0.000 0.000 0.275 239 E C -1.628 175.060 176.600 0.146 0.000 0.918 239 E CA -0.996 55.484 56.400 0.133 0.000 0.764 239 E CB 2.441 32.222 29.700 0.136 0.000 1.252 239 E HN 0.666 nan 8.360 nan 0.000 0.449 240 A N 1.703 124.636 122.820 0.188 0.000 2.594 240 A HA 0.677 4.997 4.320 -0.000 0.000 0.291 240 A C -1.708 175.981 177.584 0.175 0.000 1.105 240 A CA -0.547 51.566 52.037 0.127 0.000 0.694 240 A CB 2.026 21.050 19.000 0.039 0.000 1.291 240 A HN 0.620 nan 8.150 nan 0.000 0.410 241 H N 0.186 119.280 119.070 0.040 0.000 2.930 241 H HA 0.369 4.925 4.556 -0.000 0.000 0.371 241 H C -2.432 172.915 175.328 0.032 0.000 1.169 241 H CA -1.337 54.742 56.048 0.052 0.000 1.157 241 H CB 2.744 32.536 29.762 0.051 0.000 1.789 241 H HN 0.294 nan 8.280 nan 0.000 0.547 242 P HA -0.109 nan 4.420 nan 0.000 0.215 242 P C -0.265 177.126 177.300 0.151 0.000 1.153 242 P CA 1.483 64.618 63.100 0.059 0.000 0.853 242 P CB 0.380 32.074 31.700 -0.009 0.000 0.788 243 D N -2.801 117.787 120.400 0.313 0.000 2.378 243 D HA 0.182 4.821 4.640 -0.000 0.000 0.265 243 D C -2.029 174.350 176.300 0.133 0.000 1.229 243 D CA -2.159 51.964 54.000 0.205 0.000 0.914 243 D CB 0.449 41.370 40.800 0.201 0.000 1.140 243 D HN -0.134 nan 8.370 nan 0.000 0.516 244 P HA -0.142 nan 4.420 nan 0.000 0.215 244 P C 0.943 178.201 177.300 -0.071 0.000 1.157 244 P CA 1.024 64.105 63.100 -0.031 0.000 0.868 244 P CB 0.408 32.104 31.700 -0.007 0.000 0.788 245 E N -0.975 119.181 120.200 -0.073 0.000 2.017 245 E HA -0.280 4.070 4.350 -0.000 0.000 0.220 245 E C 2.134 178.645 176.600 -0.150 0.000 1.032 245 E CA 1.493 57.803 56.400 -0.150 0.000 0.888 245 E CB -0.874 28.674 29.700 -0.254 0.000 0.801 245 E HN 0.399 nan 8.360 nan 0.000 0.503 246 H N -0.492 118.562 119.070 -0.026 0.000 2.390 246 H HA -0.073 4.483 4.556 -0.000 0.000 0.298 246 H C 1.691 176.987 175.328 -0.053 0.000 1.106 246 H CA 1.448 57.479 56.048 -0.028 0.000 1.297 246 H CB -0.232 29.524 29.762 -0.010 0.000 1.375 246 H HN 0.236 nan 8.280 nan 0.000 0.509 247 A N 1.562 124.390 122.820 0.013 0.000 2.302 247 A HA 0.026 4.346 4.320 -0.000 0.000 0.219 247 A C 1.007 178.508 177.584 -0.140 0.000 1.243 247 A CA -0.355 51.617 52.037 -0.108 0.000 0.856 247 A CB -0.456 18.350 19.000 -0.324 0.000 0.893 247 A HN 0.403 nan 8.150 nan 0.000 0.491 248 K N -0.441 119.906 120.400 -0.089 0.000 2.382 248 K HA 0.344 4.664 4.320 -0.000 0.000 0.275 248 K C -0.370 176.202 176.600 -0.045 0.000 1.009 248 K CA -0.054 56.188 56.287 -0.075 0.000 0.970 248 K CB 0.300 32.764 32.500 -0.061 0.000 0.934 248 K HN 0.210 nan 8.250 nan 0.000 0.479 249 C N 1.345 120.622 119.300 -0.038 0.000 4.282 249 C HA 0.510 4.970 4.460 -0.000 0.000 0.208 249 C C -0.933 174.048 174.990 -0.015 0.000 4.213 249 C CA -0.516 58.491 59.018 -0.018 0.000 1.636 249 C CB 0.856 28.589 27.740 -0.011 0.000 4.648 249 C HN 0.985 nan 8.230 nan 0.000 0.469 250 D N -1.660 118.733 120.400 -0.012 0.000 2.643 250 D HA 0.569 5.209 4.640 -0.000 0.000 0.283 250 D C 0.323 176.608 176.300 -0.026 0.000 1.242 250 D CA 1.171 55.163 54.000 -0.012 0.000 0.863 250 D CB 1.723 42.523 40.800 0.000 0.000 1.382 250 D HN 1.078 nan 8.370 nan 0.000 0.444 251 G N -0.001 108.778 108.800 -0.034 0.000 2.591 251 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.226 251 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.226 251 G C -2.415 172.408 174.900 -0.130 0.000 1.598 251 G CA -0.355 44.697 45.100 -0.081 0.000 1.349 251 G HN 0.456 nan 8.290 nan 0.000 0.493 252 P HA 0.494 nan 4.420 nan 0.000 0.341 252 P C -0.441 176.835 177.300 -0.040 0.000 1.332 252 P CA 0.918 63.941 63.100 -0.128 0.000 0.769 252 P CB 0.631 32.263 31.700 -0.113 0.000 1.726 253 S N -2.116 113.575 115.700 -0.014 0.000 2.614 253 S HA 0.683 5.153 4.470 -0.000 0.000 0.259 253 S C -0.663 173.936 174.600 -0.001 0.000 1.118 253 S CA -0.861 57.333 58.200 -0.009 0.000 1.065 253 S CB 0.417 63.614 63.200 -0.006 0.000 1.121 253 S HN 0.485 nan 8.310 nan 0.000 0.458 254 A N 2.712 125.538 122.820 0.011 0.000 2.366 254 A HA 0.702 5.022 4.320 -0.000 0.000 0.249 254 A C 0.048 177.628 177.584 -0.007 0.000 1.084 254 A CA -0.507 51.550 52.037 0.032 0.000 0.794 254 A CB 0.245 19.302 19.000 0.095 0.000 1.034 254 A HN 1.133 nan 8.150 nan 0.000 0.491 255 L N 1.713 122.919 121.223 -0.029 0.000 2.399 255 L HA 0.543 4.883 4.340 -0.000 0.000 0.266 255 L C -2.333 174.505 176.870 -0.054 0.000 1.114 255 L CA -1.789 52.985 54.840 -0.110 0.000 0.804 255 L CB 1.047 42.969 42.059 -0.228 0.000 1.146 255 L HN 0.334 nan 8.230 nan 0.000 0.451 256 P HA 0.185 nan 4.420 nan 0.000 0.280 256 P C 0.864 178.147 177.300 -0.028 0.000 1.300 256 P CA -0.164 62.924 63.100 -0.021 0.000 0.785 256 P CB 0.745 32.433 31.700 -0.021 0.000 0.874 257 L N 3.270 124.487 121.223 -0.009 0.000 2.040 257 L HA -0.371 3.969 4.340 -0.000 0.000 0.228 257 L C 2.230 179.157 176.870 0.095 0.000 1.092 257 L CA 2.377 57.220 54.840 0.005 0.000 0.805 257 L CB -0.935 41.163 42.059 0.064 0.000 0.905 257 L HN 0.369 nan 8.230 nan 0.000 0.443 258 A N -1.518 121.353 122.820 0.086 0.000 2.245 258 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 258 A C 1.992 179.627 177.584 0.086 0.000 1.171 258 A CA 1.525 53.620 52.037 0.098 0.000 0.688 258 A CB -0.254 18.763 19.000 0.029 0.000 0.781 258 A HN 0.324 nan 8.150 nan 0.000 0.479 259 K N -0.990 119.433 120.400 0.038 0.000 2.374 259 K HA 0.299 4.619 4.320 -0.000 0.000 0.202 259 K C 1.431 178.052 176.600 0.035 0.000 1.040 259 K CA -0.253 56.053 56.287 0.031 0.000 1.085 259 K CB -0.084 32.418 32.500 0.002 0.000 0.873 259 K HN 0.518 nan 8.250 nan 0.000 0.539 260 L N 1.534 122.727 121.223 -0.051 0.000 1.965 260 L HA -0.320 4.020 4.340 -0.000 0.000 0.226 260 L C 2.428 179.316 176.870 0.030 0.000 1.083 260 L CA 2.018 56.799 54.840 -0.098 0.000 0.790 260 L CB -0.211 41.548 42.059 -0.499 0.000 0.898 260 L HN 0.312 nan 8.230 nan 0.000 0.439 261 E N -0.294 119.878 120.200 -0.046 0.000 2.033 261 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 261 E C -0.748 175.883 176.600 0.052 0.000 1.011 261 E CA 2.044 58.445 56.400 0.002 0.000 0.815 261 E CB -0.737 28.971 29.700 0.013 0.000 0.755 261 E HN 0.424 nan 8.360 nan 0.000 0.451 262 P HA -0.157 nan 4.420 nan 0.000 0.222 262 P C 1.259 178.627 177.300 0.114 0.000 1.147 262 P CA 1.009 64.155 63.100 0.077 0.000 0.790 262 P CB -0.192 31.552 31.700 0.074 0.000 0.780 263 F N 0.988 120.938 119.950 0.000 0.000 2.118 263 F HA 0.005 4.532 4.527 -0.000 0.000 0.293 263 F C 2.134 177.950 175.800 0.026 0.000 1.102 263 F CA 1.025 59.031 58.000 0.010 0.000 1.247 263 F CB -1.013 37.989 39.000 0.004 0.000 1.017 263 F HN -0.337 nan 8.300 nan 0.000 0.475 264 L N 0.449 121.611 121.223 -0.103 0.000 2.353 264 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 264 L C 2.248 179.067 176.870 -0.084 0.000 1.133 264 L CA 1.026 55.775 54.840 -0.153 0.000 0.798 264 L CB -0.583 41.497 42.059 0.036 0.000 0.922 264 L HN 0.190 nan 8.230 nan 0.000 0.445 265 K N -0.563 119.804 120.400 -0.055 0.000 2.155 265 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 265 K C 2.104 178.671 176.600 -0.055 0.000 1.052 265 K CA 0.749 57.019 56.287 -0.029 0.000 0.948 265 K CB 0.086 32.581 32.500 -0.008 0.000 0.728 265 K HN 0.387 nan 8.250 nan 0.000 0.448 266 Q N 0.086 119.821 119.800 -0.110 0.000 2.050 266 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 266 Q C 2.163 178.071 176.000 -0.153 0.000 0.980 266 Q CA 1.133 56.864 55.803 -0.121 0.000 0.840 266 Q CB -0.103 28.549 28.738 -0.144 0.000 0.898 266 Q HN 0.300 nan 8.270 nan 0.000 0.424 267 M N 1.006 120.450 119.600 -0.260 0.000 2.065 267 M HA -0.177 4.303 4.480 -0.000 0.000 0.259 267 M C 2.175 178.442 176.300 -0.054 0.000 1.071 267 M CA 1.594 56.730 55.300 -0.273 0.000 1.109 267 M CB -1.277 31.061 32.600 -0.436 0.000 1.313 267 M HN 0.115 nan 8.290 nan 0.000 0.408 268 K N 0.193 120.667 120.400 0.124 0.000 2.020 268 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 268 K C 2.009 178.645 176.600 0.059 0.000 1.050 268 K CA 1.998 58.392 56.287 0.178 0.000 0.929 268 K CB -0.209 32.350 32.500 0.100 0.000 0.714 268 K HN 0.275 nan 8.250 nan 0.000 0.443 269 A N 1.233 124.058 122.820 0.009 0.000 1.948 269 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 269 A C 2.041 179.613 177.584 -0.020 0.000 1.177 269 A CA 1.592 53.622 52.037 -0.012 0.000 0.636 269 A CB -0.511 18.479 19.000 -0.018 0.000 0.815 269 A HN 0.326 nan 8.150 nan 0.000 0.449 270 I N 0.056 120.609 120.570 -0.029 0.000 2.162 270 I HA -0.163 4.007 4.170 -0.000 0.000 0.238 270 I C 2.226 178.330 176.117 -0.021 0.000 1.076 270 I CA 1.982 63.264 61.300 -0.031 0.000 1.353 270 I CB -1.570 36.392 38.000 -0.063 0.000 1.063 270 I HN 0.468 nan 8.210 nan 0.000 0.408 271 D N 0.948 121.341 120.400 -0.012 0.000 2.190 271 D HA -0.233 4.406 4.640 -0.000 0.000 0.200 271 D C 1.617 177.949 176.300 0.054 0.000 0.992 271 D CA 1.521 55.553 54.000 0.054 0.000 0.854 271 D CB 0.109 41.064 40.800 0.258 0.000 0.936 271 D HN 0.217 nan 8.370 nan 0.000 0.462 272 D N -0.270 120.144 120.400 0.023 0.000 2.110 272 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 272 D C 2.200 178.427 176.300 -0.121 0.000 0.975 272 D CA 0.176 54.159 54.000 -0.029 0.000 0.839 272 D CB -0.477 40.307 40.800 -0.026 0.000 0.996 272 D HN 0.231 nan 8.370 nan 0.000 0.464 273 L N 0.831 121.965 121.223 -0.150 0.000 1.971 273 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 273 L C 2.379 178.911 176.870 -0.564 0.000 1.072 273 L CA 1.395 56.044 54.840 -0.318 0.000 0.758 273 L CB -0.349 41.592 42.059 -0.196 0.000 0.889 273 L HN -0.066 nan 8.230 nan 0.000 0.433 274 V N -0.123 119.655 119.914 -0.226 0.000 2.343 274 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 274 V C 2.338 178.443 176.094 0.018 0.000 1.051 274 V CA 1.649 63.965 62.300 0.027 0.000 1.036 274 V CB -0.431 31.505 31.823 0.189 0.000 0.654 274 V HN 0.370 nan 8.190 nan 0.000 0.451 275 K N 0.607 120.992 120.400 -0.026 0.000 2.519 275 K HA -0.025 4.295 4.320 -0.000 0.000 0.196 275 K C 1.233 177.811 176.600 -0.036 0.000 1.041 275 K CA 0.858 57.146 56.287 0.001 0.000 0.954 275 K CB -0.538 31.970 32.500 0.013 0.000 0.774 275 K HN 0.494 nan 8.250 nan 0.000 0.480 276 G N -0.619 108.092 108.800 -0.149 0.000 4.547 276 G HA2 0.213 4.173 3.960 -0.000 0.000 0.301 276 G HA3 0.213 4.173 3.960 -0.000 0.000 0.301 276 G C -0.784 174.003 174.900 -0.188 0.000 1.240 276 G CA -0.416 44.591 45.100 -0.155 0.000 0.970 276 G HN -0.038 nan 8.290 nan 0.000 0.574 277 F N 0.660 120.611 119.950 0.001 0.000 2.432 277 F HA 0.429 4.956 4.527 -0.000 0.000 0.329 277 F C 0.628 176.428 175.800 -0.000 0.000 1.076 277 F CA -1.376 56.624 58.000 -0.001 0.000 1.018 277 F CB 1.487 40.485 39.000 -0.003 0.000 1.201 277 F HN -0.050 nan 8.300 nan 0.000 0.489 278 E N 1.862 122.212 120.200 0.250 0.000 2.265 278 E HA -0.031 4.319 4.350 -0.000 0.000 0.272 278 E C -0.109 176.545 176.600 0.090 0.000 1.067 278 E CA -0.096 56.377 56.400 0.122 0.000 0.900 278 E CB 0.451 30.204 29.700 0.089 0.000 1.017 278 E HN 0.578 nan 8.360 nan 0.000 0.431 279 E N 2.465 122.705 120.200 0.067 0.000 2.900 279 E HA -0.153 4.197 4.350 -0.000 0.000 0.259 279 E C -0.645 175.964 176.600 0.014 0.000 0.918 279 E CA 0.170 56.594 56.400 0.041 0.000 0.960 279 E CB 0.321 30.040 29.700 0.030 0.000 0.908 279 E HN 0.156 nan 8.360 nan 0.000 0.511 280 L N 4.729 125.947 121.223 -0.008 0.000 2.331 280 L HA 0.373 4.712 4.340 -0.000 0.000 0.275 280 L C -0.751 176.104 176.870 -0.024 0.000 1.022 280 L CA -0.168 54.654 54.840 -0.030 0.000 0.812 280 L CB 1.918 43.934 42.059 -0.072 0.000 1.257 280 L HN 0.477 nan 8.230 nan 0.000 0.435 281 D N 1.660 122.046 120.400 -0.024 0.000 2.375 281 D HA 0.146 4.786 4.640 -0.000 0.000 0.259 281 D C 0.276 176.562 176.300 -0.023 0.000 1.235 281 D CA 0.037 54.026 54.000 -0.019 0.000 0.924 281 D CB 1.221 42.014 40.800 -0.012 0.000 1.143 281 D HN 0.743 nan 8.370 nan 0.000 0.529 282 T N -0.666 113.871 114.554 -0.028 0.000 3.148 282 T HA -0.071 4.279 4.350 -0.000 0.000 0.253 282 T C 1.775 176.462 174.700 -0.021 0.000 1.134 282 T CA 0.468 62.551 62.100 -0.028 0.000 1.051 282 T CB 0.291 69.138 68.868 -0.034 0.000 0.959 282 T HN 0.174 nan 8.240 nan 0.000 0.525 283 S N 1.896 117.585 115.700 -0.018 0.000 2.383 283 S HA -0.087 4.382 4.470 -0.000 0.000 0.229 283 S C 0.813 175.405 174.600 -0.013 0.000 1.030 283 S CA 0.740 58.931 58.200 -0.015 0.000 1.002 283 S CB -0.287 62.906 63.200 -0.012 0.000 0.829 283 S HN 0.893 nan 8.310 nan 0.000 0.467 284 K N 0.000 120.392 120.400 -0.013 0.000 2.780 284 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 284 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 284 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 284 K HN 0.000 nan 8.250 nan 0.000 0.543