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 3gpj_1_R DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.288 176.300 -0.020 0.000 2.045 9 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 9 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 10 R N 0.298 120.788 120.500 -0.017 0.000 2.563 10 R HA 0.576 4.916 4.340 -0.000 0.000 0.262 10 R C 0.333 176.638 176.300 0.009 0.000 1.128 10 R CA -0.018 56.074 56.100 -0.014 0.000 0.969 10 R CB 1.305 31.566 30.300 -0.064 0.000 1.251 10 R HN 0.383 nan 8.270 nan 0.000 0.442 11 G N 1.066 109.881 108.800 0.025 0.000 2.378 11 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.334 11 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.334 11 G C 0.473 175.404 174.900 0.050 0.000 1.339 11 G CA 0.757 45.875 45.100 0.030 0.000 1.158 11 G HN 0.982 nan 8.290 nan 0.000 0.636 12 E N -2.215 117.969 120.200 -0.027 0.000 4.809 12 E HA -0.400 3.950 4.350 -0.000 0.000 0.177 12 E C 0.619 177.208 176.600 -0.020 0.000 0.994 12 E CA 2.376 58.765 56.400 -0.018 0.000 1.398 12 E CB -0.631 29.059 29.700 -0.015 0.000 1.720 12 E HN 1.754 nan 8.360 nan 0.000 0.335 13 S N -2.087 113.621 115.700 0.014 0.000 2.651 13 S HA 0.226 4.696 4.470 -0.000 0.000 0.270 13 S C -0.355 174.138 174.600 -0.177 0.000 0.659 13 S CA -0.093 58.035 58.200 -0.120 0.000 1.282 13 S CB -0.023 63.026 63.200 -0.252 0.000 1.578 13 S HN 0.315 nan 8.310 nan 0.000 0.493 14 D N -0.032 120.318 120.400 -0.084 0.000 5.086 14 D HA 0.121 4.761 4.640 -0.000 0.000 0.132 14 D C -1.100 175.151 176.300 -0.083 0.000 0.621 14 D CA 1.047 55.022 54.000 -0.042 0.000 0.946 14 D CB -1.183 39.630 40.800 0.021 0.000 0.712 14 D HN 0.835 nan 8.370 nan 0.000 0.595 15 F N 0.321 120.289 119.950 0.029 0.000 2.601 15 F HA 0.530 5.057 4.527 -0.000 0.000 0.309 15 F C 0.188 175.850 175.800 -0.229 0.000 1.089 15 F CA -0.538 57.379 58.000 -0.139 0.000 0.940 15 F CB 1.973 40.922 39.000 -0.085 0.000 1.273 15 F HN 0.226 nan 8.300 nan 0.000 0.450 16 S N 1.679 117.167 115.700 -0.354 0.000 2.632 16 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 16 S C -2.351 172.217 174.600 -0.054 0.000 1.260 16 S CA -1.243 56.688 58.200 -0.449 0.000 1.010 16 S CB 1.547 64.298 63.200 -0.749 0.000 0.965 16 S HN 0.375 nan 8.310 nan 0.000 0.534 17 P HA 0.035 nan 4.420 nan 0.000 0.250 17 P C 0.709 177.995 177.300 -0.024 0.000 1.239 17 P CA 0.420 63.534 63.100 0.023 0.000 0.756 17 P CB -0.553 31.182 31.700 0.058 0.000 1.013 18 S N -1.470 114.013 115.700 -0.362 0.000 2.751 18 S HA -0.075 4.395 4.470 -0.000 0.000 0.248 18 S C 2.051 176.529 174.600 -0.205 0.000 0.979 18 S CA 0.626 58.702 58.200 -0.205 0.000 0.987 18 S CB -1.778 61.334 63.200 -0.146 0.000 0.777 18 S HN 0.360 nan 8.310 nan 0.000 0.544 19 G N 2.350 111.092 108.800 -0.096 0.000 2.793 19 G HA2 -0.525 3.435 3.960 -0.000 0.000 0.240 19 G HA3 -0.525 3.435 3.960 -0.000 0.000 0.240 19 G C 0.260 175.181 174.900 0.035 0.000 1.022 19 G CA 0.993 46.010 45.100 -0.138 0.000 0.711 19 G HN 1.107 nan 8.290 nan 0.000 0.578 20 N N 0.604 119.308 118.700 0.006 0.000 2.071 20 N HA 0.051 4.791 4.740 -0.000 0.000 0.254 20 N C 0.592 176.103 175.510 0.001 0.000 1.227 20 N CA 0.942 53.994 53.050 0.003 0.000 0.851 20 N CB -0.227 38.262 38.487 0.002 0.000 1.062 20 N HN 1.430 nan 8.380 nan 0.000 0.471 21 L N -1.400 119.708 121.223 -0.192 0.000 3.133 21 L HA -0.295 4.045 4.340 -0.000 0.000 0.532 21 L C 0.728 177.407 176.870 -0.318 0.000 1.002 21 L CA 0.149 54.797 54.840 -0.321 0.000 1.276 21 L CB -0.933 40.986 42.059 -0.233 0.000 1.195 21 L HN 0.582 nan 8.230 nan 0.000 0.594 22 F N 0.879 120.665 119.950 -0.273 0.000 2.024 22 F HA -0.350 4.177 4.527 -0.000 0.000 0.296 22 F C 2.423 177.764 175.800 -0.766 0.000 1.137 22 F CA 2.131 59.763 58.000 -0.614 0.000 1.200 22 F CB -0.318 38.386 39.000 -0.493 0.000 0.954 22 F HN 0.631 nan 8.300 nan 0.000 0.497 23 Q N 0.398 120.097 119.800 -0.168 0.000 2.156 23 Q HA -0.200 4.140 4.340 -0.000 0.000 0.211 23 Q C 2.480 178.415 176.000 -0.108 0.000 0.995 23 Q CA 1.802 57.553 55.803 -0.085 0.000 0.877 23 Q CB -1.189 27.557 28.738 0.014 0.000 0.920 23 Q HN 0.373 nan 8.270 nan 0.000 0.416 24 V N 1.496 121.359 119.914 -0.085 0.000 2.295 24 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 24 V C 2.318 178.390 176.094 -0.037 0.000 1.049 24 V CA 1.844 64.114 62.300 -0.050 0.000 1.024 24 V CB -0.517 31.311 31.823 0.008 0.000 0.648 24 V HN 0.290 nan 8.190 nan 0.000 0.447 25 E N -0.208 119.938 120.200 -0.089 0.000 2.023 25 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 25 E C 2.234 178.905 176.600 0.117 0.000 1.003 25 E CA 1.652 58.039 56.400 -0.020 0.000 0.809 25 E CB -0.623 29.029 29.700 -0.079 0.000 0.755 25 E HN 0.672 nan 8.360 nan 0.000 0.449 26 Y N 1.342 121.684 120.300 0.070 0.000 2.193 26 Y HA -0.166 4.384 4.550 -0.000 0.000 0.285 26 Y C 2.765 178.679 175.900 0.023 0.000 1.166 26 Y CA 0.818 58.949 58.100 0.051 0.000 1.181 26 Y CB -1.319 37.173 38.460 0.053 0.000 0.976 26 Y HN 0.004 nan 8.280 nan 0.000 0.520 27 S N -0.160 115.630 115.700 0.149 0.000 2.370 27 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 27 S C 1.967 176.613 174.600 0.077 0.000 1.033 27 S CA 1.035 59.277 58.200 0.069 0.000 1.011 27 S CB -0.322 62.874 63.200 -0.006 0.000 0.852 27 S HN 0.230 nan 8.310 nan 0.000 0.457 28 L N 1.977 123.250 121.223 0.083 0.000 2.131 28 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 28 L C 2.579 179.499 176.870 0.083 0.000 1.092 28 L CA 1.484 56.373 54.840 0.082 0.000 0.759 28 L CB -1.288 40.818 42.059 0.079 0.000 0.903 28 L HN 0.285 nan 8.230 nan 0.000 0.435 29 E N -0.068 120.191 120.200 0.099 0.000 2.015 29 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 29 E C 2.349 178.982 176.600 0.056 0.000 0.991 29 E CA 1.386 57.834 56.400 0.079 0.000 0.802 29 E CB -0.494 29.261 29.700 0.091 0.000 0.759 29 E HN 0.377 nan 8.360 nan 0.000 0.447 30 A N 1.363 124.217 122.820 0.056 0.000 1.997 30 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 30 A C 2.321 179.927 177.584 0.038 0.000 1.172 30 A CA 1.457 53.517 52.037 0.039 0.000 0.645 30 A CB -0.805 18.218 19.000 0.039 0.000 0.813 30 A HN 0.227 nan 8.150 nan 0.000 0.454 31 I N -0.992 119.607 120.570 0.048 0.000 2.353 31 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 31 I C 2.298 178.437 176.117 0.036 0.000 1.119 31 I CA 1.370 62.698 61.300 0.048 0.000 1.417 31 I CB -0.320 37.720 38.000 0.067 0.000 1.078 31 I HN 0.305 nan 8.210 nan 0.000 0.421 32 K N 0.948 121.369 120.400 0.036 0.000 2.152 32 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 32 K C 1.954 178.563 176.600 0.014 0.000 1.048 32 K CA 1.200 57.501 56.287 0.024 0.000 0.933 32 K CB -0.164 32.352 32.500 0.027 0.000 0.721 32 K HN 0.345 nan 8.250 nan 0.000 0.447 33 L N 0.575 121.808 121.223 0.017 0.000 2.291 33 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 33 L C 1.495 178.370 176.870 0.008 0.000 1.120 33 L CA -0.045 54.802 54.840 0.010 0.000 0.799 33 L CB -0.801 41.264 42.059 0.010 0.000 0.925 33 L HN 0.138 nan 8.230 nan 0.000 0.446 34 G N -0.172 108.635 108.800 0.011 0.000 2.699 34 G HA2 0.135 4.095 3.960 -0.000 0.000 0.246 34 G HA3 0.135 4.095 3.960 -0.000 0.000 0.246 34 G C 0.039 174.940 174.900 0.001 0.000 1.219 34 G CA -0.431 44.675 45.100 0.009 0.000 0.866 34 G HN 0.139 nan 8.290 nan 0.000 0.572 35 S N -0.603 115.096 115.700 -0.000 0.000 2.568 35 S HA 0.225 4.695 4.470 -0.000 0.000 0.282 35 S C 0.830 175.423 174.600 -0.013 0.000 1.338 35 S CA -0.217 57.980 58.200 -0.006 0.000 1.045 35 S CB 0.775 63.973 63.200 -0.004 0.000 0.873 35 S HN 0.660 nan 8.310 nan 0.000 0.516 36 T N 2.615 117.158 114.554 -0.018 0.000 2.926 36 T HA 0.489 4.839 4.350 -0.000 0.000 0.307 36 T C 0.099 174.779 174.700 -0.034 0.000 1.059 36 T CA -0.155 61.927 62.100 -0.030 0.000 1.122 36 T CB 0.549 69.399 68.868 -0.030 0.000 0.972 36 T HN 0.777 nan 8.240 nan 0.000 0.545 37 A N 3.070 125.860 122.820 -0.050 0.000 2.459 37 A HA 0.759 5.079 4.320 -0.000 0.000 0.296 37 A C -1.000 176.537 177.584 -0.078 0.000 1.039 37 A CA -0.740 51.266 52.037 -0.052 0.000 0.698 37 A CB 1.050 20.024 19.000 -0.043 0.000 1.261 37 A HN 0.782 nan 8.150 nan 0.000 0.405 38 I N 1.267 121.796 120.570 -0.068 0.000 2.647 38 I HA 0.705 4.875 4.170 -0.000 0.000 0.295 38 I C 0.384 176.462 176.117 -0.064 0.000 1.078 38 I CA -0.780 60.472 61.300 -0.080 0.000 1.048 38 I CB 2.790 40.752 38.000 -0.063 0.000 1.239 38 I HN 0.773 nan 8.210 nan 0.000 0.421 39 G N 5.916 114.672 108.800 -0.074 0.000 2.643 39 G HA2 0.814 4.774 3.960 -0.000 0.000 0.305 39 G HA3 0.814 4.774 3.960 -0.000 0.000 0.305 39 G C -1.223 173.662 174.900 -0.025 0.000 1.387 39 G CA -0.388 44.688 45.100 -0.039 0.000 0.982 39 G HN 0.458 nan 8.290 nan 0.000 0.501 40 I N 1.434 122.014 120.570 0.017 0.000 2.499 40 I HA 0.571 4.741 4.170 -0.000 0.000 0.288 40 I C 0.217 176.395 176.117 0.102 0.000 1.048 40 I CA -0.987 60.360 61.300 0.079 0.000 1.062 40 I CB 2.302 40.380 38.000 0.132 0.000 1.238 40 I HN 0.588 nan 8.210 nan 0.000 0.426 41 A N 4.107 127.015 122.820 0.146 0.000 2.312 41 A HA 0.890 5.210 4.320 -0.000 0.000 0.326 41 A C -0.076 177.660 177.584 0.253 0.000 1.172 41 A CA -0.374 51.754 52.037 0.151 0.000 0.821 41 A CB 1.120 20.192 19.000 0.121 0.000 1.166 41 A HN 0.756 nan 8.150 nan 0.000 0.493 42 T N -1.170 113.438 114.554 0.090 0.000 2.883 42 T HA 0.454 4.804 4.350 -0.000 0.000 0.296 42 T C 0.149 174.836 174.700 -0.023 0.000 1.117 42 T CA -0.812 61.324 62.100 0.059 0.000 1.006 42 T CB 1.354 70.205 68.868 -0.028 0.000 1.191 42 T HN 0.483 nan 8.240 nan 0.000 0.508 43 K N 0.126 120.547 120.400 0.034 0.000 2.611 43 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 43 K C 0.945 177.552 176.600 0.011 0.000 1.026 43 K CA 0.651 56.998 56.287 0.100 0.000 1.063 43 K CB 0.055 32.620 32.500 0.109 0.000 0.839 43 K HN 0.642 nan 8.250 nan 0.000 0.505 44 E N -0.275 119.804 120.200 -0.202 0.000 2.601 44 E HA 0.126 4.476 4.350 -0.000 0.000 0.219 44 E C 0.130 176.393 176.600 -0.561 0.000 0.964 44 E CA -0.359 55.901 56.400 -0.234 0.000 1.050 44 E CB 1.239 30.871 29.700 -0.112 0.000 1.068 44 E HN 0.331 nan 8.360 nan 0.000 0.496 45 G N -0.100 108.060 108.800 -1.068 0.000 2.369 45 G HA2 0.048 4.008 3.960 -0.000 0.000 0.307 45 G HA3 0.048 4.008 3.960 -0.000 0.000 0.307 45 G C -1.550 173.086 174.900 -0.439 0.000 1.327 45 G CA -0.905 43.563 45.100 -1.052 0.000 0.963 45 G HN -0.026 nan 8.290 nan 0.000 0.590 46 V N -0.321 119.511 119.914 -0.137 0.000 2.555 46 V HA 0.725 4.845 4.120 -0.000 0.000 0.302 46 V C 0.109 176.201 176.094 -0.002 0.000 1.038 46 V CA -0.793 61.510 62.300 0.006 0.000 0.887 46 V CB 1.676 33.573 31.823 0.124 0.000 0.991 46 V HN 0.835 nan 8.190 nan 0.000 0.434 47 V N 5.465 125.372 119.914 -0.011 0.000 2.459 47 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 47 V C -0.628 175.431 176.094 -0.057 0.000 1.029 47 V CA -0.577 61.687 62.300 -0.061 0.000 0.874 47 V CB 1.695 33.486 31.823 -0.052 0.000 0.985 47 V HN 0.589 nan 8.190 nan 0.000 0.438 48 L N 4.011 125.171 121.223 -0.104 0.000 2.333 48 L HA 0.899 5.239 4.340 -0.000 0.000 0.280 48 L C 0.343 177.147 176.870 -0.111 0.000 1.004 48 L CA 0.293 55.095 54.840 -0.063 0.000 0.820 48 L CB 1.736 43.802 42.059 0.011 0.000 1.247 48 L HN 0.776 nan 8.230 nan 0.000 0.416 49 G N 2.727 111.482 108.800 -0.075 0.000 2.571 49 G HA2 0.707 4.667 3.960 -0.000 0.000 0.304 49 G HA3 0.707 4.667 3.960 -0.000 0.000 0.304 49 G C -1.541 173.331 174.900 -0.047 0.000 1.314 49 G CA -0.424 44.631 45.100 -0.075 0.000 0.975 49 G HN 0.699 nan 8.290 nan 0.000 0.485 50 V N -1.261 118.629 119.914 -0.039 0.000 3.159 50 V HA 0.800 4.920 4.120 -0.000 0.000 0.308 50 V C -0.753 175.330 176.094 -0.019 0.000 1.190 50 V CA -1.216 61.069 62.300 -0.025 0.000 1.037 50 V CB 2.018 33.832 31.823 -0.014 0.000 1.060 50 V HN 0.859 nan 8.190 nan 0.000 0.437 51 E N 1.261 121.452 120.200 -0.015 0.000 2.081 51 E HA 0.371 4.721 4.350 -0.000 0.000 0.276 51 E C 0.262 176.859 176.600 -0.005 0.000 0.950 51 E CA -0.625 55.769 56.400 -0.010 0.000 0.776 51 E CB 1.766 31.460 29.700 -0.011 0.000 1.094 51 E HN 0.710 nan 8.360 nan 0.000 0.402 52 K N 2.735 123.133 120.400 -0.002 0.000 1.991 52 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 52 K C 0.242 176.843 176.600 0.002 0.000 1.049 52 K CA 1.378 57.666 56.287 0.002 0.000 0.932 52 K CB -0.125 32.377 32.500 0.004 0.000 0.717 52 K HN 0.660 nan 8.250 nan 0.000 0.441 53 R N -0.593 119.908 120.500 0.001 0.000 2.983 53 R HA -0.176 4.164 4.340 -0.000 0.000 0.272 53 R C -1.501 174.801 176.300 0.002 0.000 0.926 53 R CA 0.193 56.293 56.100 0.001 0.000 0.667 53 R CB -1.650 28.650 30.300 -0.000 0.000 1.540 53 R HN 0.298 nan 8.270 nan 0.000 0.467 54 A N 2.645 125.467 122.820 0.003 0.000 2.362 54 A HA 0.272 4.592 4.320 -0.000 0.000 0.276 54 A C 1.385 178.970 177.584 0.003 0.000 1.153 54 A CA 0.283 52.322 52.037 0.003 0.000 0.813 54 A CB 0.687 19.690 19.000 0.004 0.000 1.081 54 A HN 0.687 nan 8.150 nan 0.000 0.507 55 T N -0.472 114.083 114.554 0.003 0.000 3.380 55 T HA 0.374 4.724 4.350 -0.000 0.000 0.250 55 T C 0.348 175.049 174.700 0.002 0.000 1.082 55 T CA 0.476 62.577 62.100 0.002 0.000 0.968 55 T CB -0.714 68.155 68.868 0.002 0.000 1.027 55 T HN 1.388 nan 8.240 nan 0.000 0.575 56 S N 0.731 116.432 115.700 0.002 0.000 2.714 56 S HA 0.340 4.810 4.470 -0.000 0.000 0.284 56 S C -2.561 172.040 174.600 0.003 0.000 1.019 56 S CA -0.725 57.477 58.200 0.002 0.000 0.856 56 S CB 1.293 64.495 63.200 0.002 0.000 1.075 56 S HN -0.004 nan 8.310 nan 0.000 0.455 57 P HA 0.099 nan 4.420 nan 0.000 0.225 57 P C 1.420 178.722 177.300 0.003 0.000 1.156 57 P CA 0.605 63.707 63.100 0.003 0.000 0.787 57 P CB 0.024 31.726 31.700 0.002 0.000 0.802 58 L N -0.788 120.437 121.223 0.003 0.000 2.313 58 L HA 0.042 4.382 4.340 -0.000 0.000 0.214 58 L C 1.534 178.407 176.870 0.004 0.000 1.119 58 L CA 0.000 54.843 54.840 0.004 0.000 0.809 58 L CB -0.403 41.658 42.059 0.003 0.000 0.933 58 L HN 0.048 nan 8.230 nan 0.000 0.449 59 L N 2.330 123.556 121.223 0.005 0.000 2.433 59 L HA 0.050 4.390 4.340 -0.000 0.000 0.275 59 L C 0.179 177.053 176.870 0.006 0.000 1.128 59 L CA 0.473 55.316 54.840 0.005 0.000 0.875 59 L CB 0.301 42.363 42.059 0.005 0.000 1.171 59 L HN 0.255 nan 8.230 nan 0.000 0.463 60 E N 3.702 123.906 120.200 0.007 0.000 1.939 60 E HA -0.050 4.300 4.350 -0.000 0.000 0.259 60 E C 1.444 178.050 176.600 0.009 0.000 1.259 60 E CA 0.369 56.774 56.400 0.008 0.000 0.971 60 E CB 0.294 29.999 29.700 0.008 0.000 1.055 60 E HN 0.780 nan 8.360 nan 0.000 0.420 61 S N 3.028 118.733 115.700 0.009 0.000 2.428 61 S HA -0.269 4.201 4.470 -0.000 0.000 0.240 61 S C 1.243 175.850 174.600 0.012 0.000 1.036 61 S CA 1.861 60.066 58.200 0.009 0.000 1.009 61 S CB -0.250 62.955 63.200 0.009 0.000 0.803 61 S HN 0.569 nan 8.310 nan 0.000 0.486 62 D N 1.868 122.276 120.400 0.013 0.000 2.355 62 D HA 0.009 4.649 4.640 -0.000 0.000 0.218 62 D C 1.682 177.993 176.300 0.018 0.000 1.004 62 D CA 0.815 54.825 54.000 0.017 0.000 0.880 62 D CB -0.754 40.056 40.800 0.018 0.000 0.911 62 D HN 0.662 nan 8.370 nan 0.000 0.528 63 S N -0.177 115.531 115.700 0.015 0.000 2.650 63 S HA 0.113 4.583 4.470 -0.000 0.000 0.219 63 S C 0.693 175.302 174.600 0.015 0.000 0.960 63 S CA -0.593 57.616 58.200 0.015 0.000 0.925 63 S CB -0.743 62.465 63.200 0.012 0.000 0.775 63 S HN 0.211 nan 8.310 nan 0.000 0.525 64 I N 2.215 122.794 120.570 0.015 0.000 2.297 64 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 64 I C 0.098 176.225 176.117 0.018 0.000 1.033 64 I CA -0.167 61.142 61.300 0.014 0.000 1.253 64 I CB 1.078 39.085 38.000 0.011 0.000 1.396 64 I HN 0.283 nan 8.210 nan 0.000 0.476 65 E N 7.254 127.465 120.200 0.018 0.000 2.121 65 E HA 0.266 4.616 4.350 -0.000 0.000 0.255 65 E C -0.190 176.421 176.600 0.019 0.000 0.906 65 E CA -0.333 56.081 56.400 0.023 0.000 0.745 65 E CB 0.667 30.381 29.700 0.023 0.000 1.155 65 E HN 0.497 nan 8.360 nan 0.000 0.424 66 K N 3.748 124.161 120.400 0.022 0.000 2.413 66 K HA 0.332 4.652 4.320 -0.000 0.000 0.204 66 K C -0.083 176.534 176.600 0.027 0.000 1.041 66 K CA -0.002 56.295 56.287 0.016 0.000 1.082 66 K CB 0.860 33.366 32.500 0.010 0.000 0.871 66 K HN 0.452 nan 8.250 nan 0.000 0.535 67 I N 2.288 122.890 120.570 0.054 0.000 2.468 67 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 67 I C -0.540 175.658 176.117 0.135 0.000 1.038 67 I CA -1.142 60.224 61.300 0.111 0.000 1.083 67 I CB 1.836 39.926 38.000 0.150 0.000 1.223 67 I HN -0.248 nan 8.210 nan 0.000 0.443 68 V N 1.948 121.875 119.914 0.021 0.000 3.046 68 V HA 0.602 4.722 4.120 -0.000 0.000 0.316 68 V C -0.463 175.338 176.094 -0.488 0.000 1.104 68 V CA -0.771 61.469 62.300 -0.100 0.000 1.006 68 V CB 2.075 33.842 31.823 -0.093 0.000 1.058 68 V HN 0.803 nan 8.190 nan 0.000 0.440 69 E N 0.850 120.732 120.200 -0.531 0.000 2.197 69 E HA 0.480 4.830 4.350 -0.000 0.000 0.281 69 E C -0.093 176.266 176.600 -0.401 0.000 0.995 69 E CA -0.545 55.380 56.400 -0.792 0.000 0.808 69 E CB 1.740 31.178 29.700 -0.436 0.000 1.093 69 E HN 0.752 nan 8.360 nan 0.000 0.394 70 I N 2.681 123.019 120.570 -0.387 0.000 2.556 70 I HA 0.102 4.272 4.170 -0.000 0.000 0.251 70 I C 0.686 176.710 176.117 -0.154 0.000 1.105 70 I CA 0.346 61.507 61.300 -0.233 0.000 1.436 70 I CB 0.361 38.221 38.000 -0.233 0.000 1.139 70 I HN 0.563 nan 8.210 nan 0.000 0.438 71 D N -1.540 118.777 120.400 -0.140 0.000 2.752 71 D HA 0.230 4.870 4.640 -0.000 0.000 0.313 71 D C 0.401 176.755 176.300 0.090 0.000 1.225 71 D CA -0.582 53.431 54.000 0.020 0.000 0.976 71 D CB 1.384 42.279 40.800 0.159 0.000 1.443 71 D HN -0.270 nan 8.370 nan 0.000 0.515 72 R N -0.589 120.042 120.500 0.217 0.000 2.237 72 R HA -0.090 4.250 4.340 -0.000 0.000 0.219 72 R C 0.957 177.439 176.300 0.304 0.000 1.080 72 R CA 1.120 57.352 56.100 0.221 0.000 0.995 72 R CB -0.065 30.330 30.300 0.159 0.000 0.875 72 R HN 0.420 nan 8.270 nan 0.000 0.462 73 H N -2.260 116.867 119.070 0.096 0.000 2.784 73 H HA 0.319 4.875 4.556 -0.000 0.000 0.273 73 H C -0.184 175.221 175.328 0.128 0.000 1.112 73 H CA -0.404 55.724 56.048 0.132 0.000 1.162 73 H CB 0.081 29.914 29.762 0.118 0.000 1.586 73 H HN 0.023 nan 8.280 nan 0.000 0.548 74 I N 1.120 121.552 120.570 -0.231 0.000 2.534 74 I HA 0.513 4.683 4.170 -0.000 0.000 0.286 74 I C -0.280 175.676 176.117 -0.269 0.000 1.094 74 I CA -0.775 60.361 61.300 -0.272 0.000 1.055 74 I CB 2.320 40.042 38.000 -0.463 0.000 1.225 74 I HN 0.290 nan 8.210 nan 0.000 0.435 75 G N 4.012 112.703 108.800 -0.181 0.000 2.714 75 G HA2 0.787 4.747 3.960 -0.000 0.000 0.292 75 G HA3 0.787 4.747 3.960 -0.000 0.000 0.292 75 G C -1.296 173.524 174.900 -0.135 0.000 1.308 75 G CA -0.666 44.141 45.100 -0.489 0.000 0.964 75 G HN 0.830 nan 8.290 nan 0.000 0.484 76 C N -1.539 117.686 119.300 -0.125 0.000 3.239 76 C HA 0.943 5.403 4.460 -0.000 0.000 0.317 76 C C -0.189 174.818 174.990 0.027 0.000 1.310 76 C CA -0.307 58.704 59.018 -0.012 0.000 1.371 76 C CB 1.052 28.758 27.740 -0.056 0.000 1.714 76 C HN 1.652 nan 8.230 nan 0.000 0.473 77 A N 3.459 126.301 122.820 0.036 0.000 2.350 77 A HA 0.923 5.243 4.320 -0.000 0.000 0.324 77 A C -0.426 177.166 177.584 0.013 0.000 1.118 77 A CA -0.536 51.518 52.037 0.027 0.000 0.783 77 A CB 1.200 20.214 19.000 0.023 0.000 1.236 77 A HN 1.662 nan 8.150 nan 0.000 0.457 78 M N 0.544 120.148 119.600 0.005 0.000 2.602 78 M HA 0.848 5.328 4.480 -0.000 0.000 0.312 78 M C -0.607 175.696 176.300 0.005 0.000 1.181 78 M CA -0.518 54.784 55.300 0.003 0.000 0.910 78 M CB 2.110 34.704 32.600 -0.010 0.000 1.723 78 M HN 0.589 nan 8.290 nan 0.000 0.459 79 S N 0.510 116.218 115.700 0.014 0.000 2.546 79 S HA 0.894 5.364 4.470 -0.000 0.000 0.272 79 S C -0.380 174.235 174.600 0.025 0.000 1.140 79 S CA 0.618 58.827 58.200 0.014 0.000 0.920 79 S CB 1.607 64.812 63.200 0.008 0.000 1.083 79 S HN 1.733 nan 8.310 nan 0.000 0.476 80 G N 2.707 111.520 108.800 0.022 0.000 2.384 80 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.200 80 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.200 80 G C -1.200 173.716 174.900 0.026 0.000 1.205 80 G CA -0.512 44.605 45.100 0.029 0.000 1.116 80 G HN 1.077 nan 8.290 nan 0.000 0.547 81 L N 2.283 123.526 121.223 0.033 0.000 2.623 81 L HA 0.227 4.567 4.340 -0.000 0.000 0.281 81 L C 2.322 179.212 176.870 0.032 0.000 1.150 81 L CA 0.508 55.367 54.840 0.032 0.000 0.965 81 L CB 0.234 42.317 42.059 0.039 0.000 1.303 81 L HN 0.901 nan 8.230 nan 0.000 0.467 82 T N -1.560 113.007 114.554 0.021 0.000 3.035 82 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 82 T C 1.784 176.493 174.700 0.015 0.000 1.109 82 T CA 0.740 62.848 62.100 0.013 0.000 1.119 82 T CB 0.127 69.000 68.868 0.008 0.000 0.900 82 T HN 0.616 nan 8.240 nan 0.000 0.503 83 A N 2.109 124.944 122.820 0.025 0.000 1.969 83 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 83 A C 2.065 179.677 177.584 0.047 0.000 1.169 83 A CA 1.526 53.581 52.037 0.029 0.000 0.635 83 A CB -0.695 18.323 19.000 0.030 0.000 0.810 83 A HN 0.441 nan 8.150 nan 0.000 0.445 84 D N 0.120 120.562 120.400 0.070 0.000 2.219 84 D HA -0.001 4.639 4.640 -0.000 0.000 0.205 84 D C 2.087 178.413 176.300 0.045 0.000 0.970 84 D CA 1.242 55.327 54.000 0.142 0.000 0.851 84 D CB -0.281 40.652 40.800 0.222 0.000 0.943 84 D HN 0.436 nan 8.370 nan 0.000 0.488 85 A N 0.939 123.745 122.820 -0.024 0.000 2.019 85 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 85 A C 2.040 179.572 177.584 -0.086 0.000 1.164 85 A CA 0.893 52.871 52.037 -0.099 0.000 0.644 85 A CB -0.158 18.802 19.000 -0.066 0.000 0.805 85 A HN 0.001 nan 8.150 nan 0.000 0.449 86 R N 0.989 121.471 120.500 -0.030 0.000 2.097 86 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 86 R C 2.549 178.839 176.300 -0.016 0.000 1.135 86 R CA 1.995 58.084 56.100 -0.017 0.000 0.934 86 R CB -1.732 28.572 30.300 0.007 0.000 0.846 86 R HN 0.716 nan 8.270 nan 0.000 0.431 87 S N 0.567 116.277 115.700 0.016 0.000 2.419 87 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 87 S C 2.149 176.745 174.600 -0.007 0.000 1.019 87 S CA 1.414 59.639 58.200 0.043 0.000 0.982 87 S CB -0.315 62.964 63.200 0.131 0.000 0.789 87 S HN 0.232 nan 8.310 nan 0.000 0.490 88 M N 0.648 120.162 119.600 -0.143 0.000 2.123 88 M HA 0.047 4.527 4.480 -0.000 0.000 0.263 88 M C 1.987 178.235 176.300 -0.086 0.000 1.069 88 M CA 1.114 56.285 55.300 -0.215 0.000 1.133 88 M CB -0.492 31.838 32.600 -0.451 0.000 1.356 88 M HN 0.249 nan 8.290 nan 0.000 0.415 89 I N 0.605 121.119 120.570 -0.094 0.000 2.208 89 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 89 I C 2.412 178.496 176.117 -0.055 0.000 1.097 89 I CA 1.683 62.935 61.300 -0.080 0.000 1.363 89 I CB -1.429 36.524 38.000 -0.078 0.000 1.051 89 I HN 0.327 nan 8.210 nan 0.000 0.413 90 E N 0.875 121.060 120.200 -0.026 0.000 2.058 90 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 90 E C 2.314 178.905 176.600 -0.015 0.000 0.997 90 E CA 1.967 58.358 56.400 -0.015 0.000 0.801 90 E CB -0.470 29.236 29.700 0.011 0.000 0.746 90 E HN 0.577 nan 8.360 nan 0.000 0.450 91 H N -0.308 118.726 119.070 -0.060 0.000 2.290 91 H HA -0.057 4.499 4.556 -0.000 0.000 0.298 91 H C 1.831 177.111 175.328 -0.080 0.000 1.087 91 H CA 2.627 58.640 56.048 -0.058 0.000 1.291 91 H CB -0.563 29.166 29.762 -0.054 0.000 1.369 91 H HN 0.244 nan 8.280 nan 0.000 0.492 92 A N 0.873 123.653 122.820 -0.067 0.000 1.883 92 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 92 A C 2.469 179.945 177.584 -0.180 0.000 1.186 92 A CA 1.919 53.873 52.037 -0.138 0.000 0.624 92 A CB -0.612 18.326 19.000 -0.103 0.000 0.822 92 A HN 0.533 nan 8.150 nan 0.000 0.444 93 R N -1.161 119.255 120.500 -0.140 0.000 2.073 93 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 93 R C 2.391 178.615 176.300 -0.127 0.000 1.134 93 R CA 1.885 57.914 56.100 -0.118 0.000 0.952 93 R CB -0.852 29.394 30.300 -0.090 0.000 0.850 93 R HN 0.544 nan 8.270 nan 0.000 0.433 94 T N 0.928 115.390 114.554 -0.153 0.000 2.652 94 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 94 T C 1.948 176.524 174.700 -0.207 0.000 1.039 94 T CA 1.605 63.607 62.100 -0.163 0.000 1.153 94 T CB -0.375 68.392 68.868 -0.169 0.000 0.863 94 T HN 0.417 nan 8.240 nan 0.000 0.428 95 A N 1.465 124.099 122.820 -0.310 0.000 1.908 95 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 95 A C 2.647 180.141 177.584 -0.150 0.000 1.181 95 A CA 2.123 53.995 52.037 -0.275 0.000 0.627 95 A CB -1.190 17.591 19.000 -0.365 0.000 0.818 95 A HN 0.535 nan 8.150 nan 0.000 0.445 96 A N -0.860 121.883 122.820 -0.128 0.000 1.902 96 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 96 A C 2.258 179.846 177.584 0.007 0.000 1.181 96 A CA 1.796 53.807 52.037 -0.043 0.000 0.623 96 A CB -0.894 18.084 19.000 -0.036 0.000 0.818 96 A HN 0.395 nan 8.150 nan 0.000 0.443 97 V N -0.586 119.306 119.914 -0.036 0.000 2.358 97 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 97 V C 2.757 178.814 176.094 -0.062 0.000 1.047 97 V CA 2.424 64.706 62.300 -0.030 0.000 1.035 97 V CB -1.028 30.769 31.823 -0.044 0.000 0.658 97 V HN 0.599 nan 8.190 nan 0.000 0.452 98 T N -1.167 113.304 114.554 -0.137 0.000 2.708 98 T HA -0.268 4.082 4.350 -0.000 0.000 0.266 98 T C 1.862 176.391 174.700 -0.284 0.000 1.037 98 T CA 2.130 64.048 62.100 -0.303 0.000 1.146 98 T CB -0.377 68.237 68.868 -0.423 0.000 0.865 98 T HN 0.693 nan 8.240 nan 0.000 0.435 99 H N 1.505 120.466 119.070 -0.182 0.000 2.390 99 H HA -0.053 4.503 4.556 0.000 0.000 0.298 99 H C 2.319 177.711 175.328 0.106 0.000 1.106 99 H CA 1.759 57.802 56.048 -0.008 0.000 1.297 99 H CB -0.209 29.524 29.762 -0.048 0.000 1.375 99 H HN 0.243 nan 8.280 nan 0.000 0.509 100 N N -0.049 118.697 118.700 0.077 0.000 2.216 100 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 100 N C 1.942 177.471 175.510 0.032 0.000 1.017 100 N CA 1.019 54.103 53.050 0.057 0.000 0.861 100 N CB -0.101 38.417 38.487 0.052 0.000 0.986 100 N HN 0.410 nan 8.380 nan 0.000 0.428 101 L N 0.464 121.700 121.223 0.021 0.000 2.109 101 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 101 L C 1.511 178.507 176.870 0.210 0.000 1.086 101 L CA 1.466 56.357 54.840 0.086 0.000 0.760 101 L CB -0.838 41.269 42.059 0.080 0.000 0.910 101 L HN 0.124 nan 8.230 nan 0.000 0.437 102 Y N -2.039 118.203 120.300 -0.097 0.000 2.448 102 Y HA 0.043 4.593 4.550 -0.000 0.000 0.289 102 Y C 1.347 176.918 175.900 -0.548 0.000 1.114 102 Y CA 0.319 58.259 58.100 -0.266 0.000 1.235 102 Y CB -0.452 37.889 38.460 -0.198 0.000 1.045 102 Y HN 0.208 nan 8.280 nan 0.000 0.554 103 Y N -0.850 119.383 120.300 -0.113 0.000 2.527 103 Y HA 0.233 4.783 4.550 0.000 0.000 0.247 103 Y C 0.150 175.990 175.900 -0.100 0.000 1.138 103 Y CA -0.880 57.118 58.100 -0.169 0.000 1.228 103 Y CB 0.335 38.563 38.460 -0.386 0.000 1.252 103 Y HN -0.112 nan 8.280 nan 0.000 0.531 104 D N 2.616 123.036 120.400 0.032 0.000 2.803 104 D HA -0.214 4.426 4.640 -0.000 0.000 0.233 104 D C -0.308 176.024 176.300 0.053 0.000 1.182 104 D CA 1.765 55.784 54.000 0.030 0.000 0.726 104 D CB -0.606 40.200 40.800 0.012 0.000 0.987 104 D HN 0.749 nan 8.370 nan 0.000 0.412 105 E N -0.882 119.360 120.200 0.070 0.000 2.398 105 E HA 0.350 4.700 4.350 -0.000 0.000 0.280 105 E C -1.529 175.144 176.600 0.122 0.000 1.122 105 E CA -1.097 55.354 56.400 0.084 0.000 0.873 105 E CB 0.393 30.165 29.700 0.120 0.000 1.294 105 E HN -0.107 nan 8.360 nan 0.000 0.435 106 D N 0.943 121.366 120.400 0.038 0.000 2.339 106 D HA 0.300 4.940 4.640 -0.000 0.000 0.245 106 D C -0.264 176.093 176.300 0.095 0.000 1.115 106 D CA -0.211 53.768 54.000 -0.036 0.000 0.917 106 D CB 1.032 41.603 40.800 -0.382 0.000 1.192 106 D HN 0.446 nan 8.370 nan 0.000 0.428 107 I N 1.142 121.775 120.570 0.105 0.000 2.472 107 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 107 I C 0.225 176.302 176.117 -0.067 0.000 1.016 107 I CA -0.463 60.723 61.300 -0.191 0.000 1.348 107 I CB 0.374 38.232 38.000 -0.237 0.000 1.417 107 I HN 0.167 nan 8.210 nan 0.000 0.521 108 N N 4.621 123.194 118.700 -0.211 0.000 2.492 108 N HA 0.013 4.753 4.740 -0.000 0.000 0.262 108 N C 1.140 176.551 175.510 -0.165 0.000 1.202 108 N CA -0.432 52.539 53.050 -0.132 0.000 0.926 108 N CB 1.401 39.798 38.487 -0.150 0.000 1.078 108 N HN 0.471 nan 8.380 nan 0.000 0.454 109 V N 1.874 121.720 119.914 -0.114 0.000 2.453 109 V HA -0.253 3.867 4.120 -0.000 0.000 0.252 109 V C 2.185 178.045 176.094 -0.390 0.000 1.068 109 V CA 1.639 63.840 62.300 -0.166 0.000 1.070 109 V CB -0.602 31.233 31.823 0.019 0.000 0.664 109 V HN 0.791 nan 8.190 nan 0.000 0.461 110 E N 0.398 120.369 120.200 -0.381 0.000 2.047 110 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 110 E C 2.388 178.642 176.600 -0.578 0.000 0.987 110 E CA 1.542 57.535 56.400 -0.678 0.000 0.799 110 E CB -0.052 29.509 29.700 -0.232 0.000 0.752 110 E HN 0.609 nan 8.360 nan 0.000 0.449 111 S N 1.832 117.319 115.700 -0.355 0.000 2.370 111 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 111 S C 1.880 176.278 174.600 -0.338 0.000 1.033 111 S CA 0.883 58.901 58.200 -0.303 0.000 1.011 111 S CB -0.386 62.649 63.200 -0.275 0.000 0.852 111 S HN 0.344 nan 8.310 nan 0.000 0.457 112 L N 1.993 123.007 121.223 -0.350 0.000 1.990 112 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 112 L C 2.067 178.719 176.870 -0.364 0.000 1.072 112 L CA 2.138 56.794 54.840 -0.307 0.000 0.755 112 L CB -1.946 39.941 42.059 -0.286 0.000 0.889 112 L HN 0.296 nan 8.230 nan 0.000 0.432 113 T N -0.125 114.089 114.554 -0.566 0.000 2.708 113 T HA -0.249 4.101 4.350 -0.000 0.000 0.266 113 T C 1.733 175.959 174.700 -0.790 0.000 1.037 113 T CA 1.786 63.439 62.100 -0.745 0.000 1.146 113 T CB -0.210 67.915 68.868 -1.239 0.000 0.865 113 T HN 0.355 nan 8.240 nan 0.000 0.435 114 Q N 1.265 120.569 119.800 -0.827 0.000 2.181 114 Q HA -0.081 4.259 4.340 -0.000 0.000 0.205 114 Q C 2.378 178.264 176.000 -0.190 0.000 0.980 114 Q CA 1.951 57.485 55.803 -0.448 0.000 0.862 114 Q CB -0.757 27.867 28.738 -0.189 0.000 0.905 114 Q HN 0.453 nan 8.270 nan 0.000 0.429 115 S N -1.497 114.100 115.700 -0.173 0.000 2.368 115 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 115 S C 1.793 176.408 174.600 0.025 0.000 1.029 115 S CA 1.257 59.452 58.200 -0.008 0.000 0.988 115 S CB -0.355 62.855 63.200 0.017 0.000 0.838 115 S HN 0.306 nan 8.310 nan 0.000 0.462 116 V N 1.246 121.129 119.914 -0.052 0.000 2.261 116 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 116 V C 2.693 178.722 176.094 -0.110 0.000 1.047 116 V CA 1.841 64.089 62.300 -0.086 0.000 1.015 116 V CB -1.307 30.438 31.823 -0.130 0.000 0.642 116 V HN 0.656 nan 8.190 nan 0.000 0.446 117 C N 0.444 119.689 119.300 -0.092 0.000 2.403 117 C HA -0.188 4.272 4.460 -0.000 0.000 0.282 117 C C 2.406 177.421 174.990 0.042 0.000 1.297 117 C CA 1.116 60.140 59.018 0.011 0.000 1.785 117 C CB -1.275 26.527 27.740 0.103 0.000 1.963 117 C HN 0.599 nan 8.230 nan 0.000 0.507 118 D N 0.464 120.865 120.400 0.001 0.000 2.269 118 D HA -0.025 4.615 4.640 -0.000 0.000 0.208 118 D C 2.003 178.309 176.300 0.010 0.000 0.963 118 D CA 0.787 54.794 54.000 0.011 0.000 0.864 118 D CB -0.228 40.574 40.800 0.003 0.000 0.936 118 D HN 0.491 nan 8.370 nan 0.000 0.505 119 L N 0.326 121.540 121.223 -0.014 0.000 2.095 119 L HA -0.011 4.329 4.340 -0.000 0.000 0.204 119 L C 2.552 179.568 176.870 0.243 0.000 1.080 119 L CA 0.697 55.579 54.840 0.071 0.000 0.759 119 L CB -0.648 41.453 42.059 0.070 0.000 0.914 119 L HN -0.058 nan 8.230 nan 0.000 0.439 120 A N 1.172 124.173 122.820 0.302 0.000 1.887 120 A HA -0.286 4.034 4.320 -0.000 0.000 0.225 120 A C 2.100 179.880 177.584 0.327 0.000 1.464 120 A CA 2.234 54.477 52.037 0.344 0.000 0.717 120 A CB -1.188 17.957 19.000 0.242 0.000 0.848 120 A HN 0.425 nan 8.150 nan 0.000 0.477 121 L N -0.686 120.698 121.223 0.269 0.000 2.610 121 L HA 0.007 4.347 4.340 -0.000 0.000 0.232 121 L C 0.820 177.708 176.870 0.029 0.000 1.149 121 L CA -0.074 54.914 54.840 0.247 0.000 0.872 121 L CB -0.297 41.785 42.059 0.039 0.000 0.992 121 L HN 0.297 nan 8.230 nan 0.000 0.447 122 R N 1.495 122.079 120.500 0.140 0.000 4.154 122 R HA 0.181 4.521 4.340 -0.000 0.000 0.186 122 R C -0.766 175.595 176.300 0.103 0.000 1.750 122 R CA 0.065 56.188 56.100 0.038 0.000 1.431 122 R CB -0.575 29.749 30.300 0.040 0.000 1.383 122 R HN 0.115 nan 8.270 nan 0.000 0.788 126 R N 2.132 122.613 120.500 -0.032 0.000 2.605 126 R HA 0.176 4.516 4.340 -0.000 0.000 0.271 126 R C -0.351 175.937 176.300 -0.019 0.000 1.418 126 R CA -0.433 55.647 56.100 -0.035 0.000 1.102 126 R CB -0.129 30.121 30.300 -0.083 0.000 1.131 126 R HN 0.087 nan 8.270 nan 0.000 0.554 127 L N 4.701 125.922 121.223 -0.004 0.000 2.264 127 L HA 0.481 4.821 4.340 -0.000 0.000 0.287 127 L C -0.688 176.183 176.870 0.001 0.000 1.039 127 L CA -0.442 54.399 54.840 0.001 0.000 0.829 127 L CB 0.807 42.868 42.059 0.002 0.000 1.211 127 L HN 0.792 nan 8.230 nan 0.000 0.427 128 M N 3.147 122.750 119.600 0.005 0.000 2.497 128 M HA 0.055 4.535 4.480 -0.000 0.000 0.189 128 M C 0.339 176.646 176.300 0.011 0.000 0.906 128 M CA 0.145 55.429 55.300 -0.026 0.000 0.749 128 M CB 1.308 33.861 32.600 -0.078 0.000 2.521 128 M HN 0.606 nan 8.290 nan 0.000 0.410 129 S N 3.850 119.541 115.700 -0.014 0.000 2.399 129 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 129 S C 0.630 175.234 174.600 0.007 0.000 1.022 129 S CA 1.139 59.344 58.200 0.009 0.000 0.983 129 S CB -0.194 63.000 63.200 -0.010 0.000 0.803 129 S HN 0.815 nan 8.310 nan 0.000 0.480 130 R N -0.140 120.285 120.500 -0.124 0.000 2.817 130 R HA 0.727 5.067 4.340 -0.000 0.000 0.268 130 R C -3.609 172.295 176.300 -0.660 0.000 1.027 130 R CA -2.369 53.552 56.100 -0.298 0.000 0.928 130 R CB 0.124 30.303 30.300 -0.202 0.000 1.228 130 R HN -0.027 nan 8.270 nan 0.000 0.469 131 P HA 0.139 nan 4.420 nan 0.000 0.275 131 P C -0.946 176.026 177.300 -0.547 0.000 1.266 131 P CA -0.317 62.182 63.100 -1.002 0.000 0.793 131 P CB 0.290 31.469 31.700 -0.868 0.000 1.074 132 F N -0.687 119.135 119.950 -0.215 0.000 2.399 132 F HA 0.359 4.886 4.527 -0.000 0.000 0.342 132 F C 1.755 177.503 175.800 -0.086 0.000 1.106 132 F CA 0.131 58.064 58.000 -0.112 0.000 1.196 132 F CB 0.352 39.310 39.000 -0.070 0.000 1.163 132 F HN 0.269 nan 8.300 nan 0.000 0.547 133 G N 2.244 111.131 108.800 0.146 0.000 3.678 133 G HA2 0.397 4.357 3.960 -0.000 0.000 0.287 133 G HA3 0.397 4.357 3.960 -0.000 0.000 0.287 133 G C -1.029 173.921 174.900 0.083 0.000 1.280 133 G CA -0.048 45.100 45.100 0.080 0.000 1.118 133 G HN 0.498 nan 8.290 nan 0.000 0.563 134 V N -0.657 119.317 119.914 0.100 0.000 3.012 134 V HA 0.847 4.967 4.120 -0.000 0.000 0.307 134 V C -1.061 175.066 176.094 0.055 0.000 1.166 134 V CA -0.485 61.851 62.300 0.059 0.000 0.974 134 V CB 2.016 33.854 31.823 0.026 0.000 1.040 134 V HN 0.515 nan 8.190 nan 0.000 0.428 135 A N 5.806 128.668 122.820 0.068 0.000 2.330 135 A HA 0.989 5.309 4.320 -0.000 0.000 0.329 135 A C -1.293 176.347 177.584 0.093 0.000 1.135 135 A CA -0.762 51.342 52.037 0.110 0.000 0.817 135 A CB 1.472 20.604 19.000 0.221 0.000 1.269 135 A HN 0.958 nan 8.150 nan 0.000 0.469 136 L N 0.653 121.954 121.223 0.131 0.000 2.401 136 L HA 0.489 4.829 4.340 -0.000 0.000 0.266 136 L C -1.108 175.865 176.870 0.171 0.000 0.991 136 L CA -0.403 54.493 54.840 0.094 0.000 0.818 136 L CB 2.003 44.071 42.059 0.014 0.000 1.321 136 L HN 0.551 nan 8.230 nan 0.000 0.413 137 L N 4.172 125.459 121.223 0.106 0.000 2.295 137 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 137 L C -0.564 176.369 176.870 0.105 0.000 1.018 137 L CA -0.302 54.608 54.840 0.116 0.000 0.841 137 L CB 1.412 43.495 42.059 0.040 0.000 1.218 137 L HN 0.476 nan 8.230 nan 0.000 0.424 138 I N 3.223 123.883 120.570 0.151 0.000 2.315 138 I HA 0.489 4.659 4.170 -0.000 0.000 0.291 138 I C 0.321 176.549 176.117 0.184 0.000 1.006 138 I CA -0.129 61.239 61.300 0.113 0.000 1.265 138 I CB 1.643 39.675 38.000 0.052 0.000 1.387 138 I HN 0.573 nan 8.210 nan 0.000 0.475 139 A N 4.778 127.682 122.820 0.140 0.000 2.365 139 A HA 0.982 5.302 4.320 -0.000 0.000 0.318 139 A C -0.130 177.554 177.584 0.167 0.000 1.091 139 A CA -0.336 51.807 52.037 0.177 0.000 0.763 139 A CB 1.670 20.772 19.000 0.170 0.000 1.248 139 A HN 0.859 nan 8.150 nan 0.000 0.442 140 G N 0.205 109.130 108.800 0.208 0.000 2.428 140 G HA2 0.541 4.501 3.960 -0.000 0.000 0.304 140 G HA3 0.541 4.501 3.960 -0.000 0.000 0.304 140 G C -1.766 173.290 174.900 0.260 0.000 1.303 140 G CA -0.352 44.855 45.100 0.179 0.000 0.825 140 G HN 1.264 nan 8.290 nan 0.000 0.484 141 H N 0.204 119.324 119.070 0.083 0.000 3.046 141 H HA 0.616 5.172 4.556 -0.000 0.000 0.363 141 H C -1.728 173.639 175.328 0.064 0.000 1.203 141 H CA 0.027 56.066 56.048 -0.016 0.000 1.169 141 H CB 2.584 32.214 29.762 -0.220 0.000 1.851 141 H HN 0.850 nan 8.280 nan 0.000 0.546 142 D N 1.496 121.499 120.400 -0.661 0.000 2.643 142 D HA 0.418 5.058 4.640 -0.000 0.000 0.283 142 D C -0.053 175.937 176.300 -0.516 0.000 1.242 142 D CA -0.311 53.507 54.000 -0.304 0.000 0.863 142 D CB 0.780 41.536 40.800 -0.073 0.000 1.382 142 D HN 0.412 nan 8.370 nan 0.000 0.444 143 A N -0.503 122.209 122.820 -0.180 0.000 2.238 143 A HA 0.044 4.364 4.320 -0.000 0.000 0.208 143 A C 0.809 178.337 177.584 -0.093 0.000 1.177 143 A CA 0.451 52.424 52.037 -0.107 0.000 0.804 143 A CB -0.439 18.555 19.000 -0.011 0.000 0.823 143 A HN 0.552 nan 8.150 nan 0.000 0.482 144 D N -0.390 119.949 120.400 -0.102 0.000 2.339 144 D HA 0.163 4.803 4.640 -0.000 0.000 0.217 144 D C 0.990 177.258 176.300 -0.053 0.000 1.050 144 D CA 0.840 54.805 54.000 -0.057 0.000 0.856 144 D CB 0.651 41.428 40.800 -0.038 0.000 0.922 144 D HN 0.459 nan 8.370 nan 0.000 0.518 145 G N -0.335 108.327 108.800 -0.230 0.000 3.259 145 G HA2 0.316 4.276 3.960 -0.000 0.000 0.178 145 G HA3 0.316 4.276 3.960 -0.000 0.000 0.178 145 G C -1.181 173.546 174.900 -0.289 0.000 1.129 145 G CA -0.611 44.291 45.100 -0.329 0.000 0.816 145 G HN -0.049 nan 8.290 nan 0.000 0.634 146 Y N 1.045 121.443 120.300 0.163 0.000 2.442 146 Y HA 0.478 5.028 4.550 -0.000 0.000 0.330 146 Y C 0.832 176.791 175.900 0.098 0.000 1.129 146 Y CA 0.499 58.711 58.100 0.187 0.000 1.365 146 Y CB 0.822 39.403 38.460 0.202 0.000 1.233 146 Y HN 0.236 nan 8.280 nan 0.000 0.529 147 Q N 2.316 122.263 119.800 0.246 0.000 2.389 147 Q HA 0.610 4.950 4.340 -0.000 0.000 0.277 147 Q C -1.884 174.167 176.000 0.085 0.000 1.082 147 Q CA -1.157 54.709 55.803 0.105 0.000 0.810 147 Q CB 2.956 31.814 28.738 0.200 0.000 1.374 147 Q HN 0.557 nan 8.270 nan 0.000 0.422 148 L N 1.871 123.017 121.223 -0.128 0.000 2.381 148 L HA 0.687 5.027 4.340 -0.000 0.000 0.274 148 L C -1.974 174.752 176.870 -0.241 0.000 0.988 148 L CA -0.136 54.676 54.840 -0.046 0.000 0.824 148 L CB 1.044 43.096 42.059 -0.012 0.000 1.263 148 L HN 0.543 nan 8.230 nan 0.000 0.410 149 F N 3.154 123.203 119.950 0.164 0.000 2.563 149 F HA 0.461 4.988 4.527 -0.000 0.000 0.316 149 F C -0.392 175.595 175.800 0.311 0.000 1.076 149 F CA -0.520 57.621 58.000 0.235 0.000 0.921 149 F CB 1.765 40.834 39.000 0.115 0.000 1.209 149 F HN 0.512 nan 8.300 nan 0.000 0.462 150 H N 1.597 120.969 119.070 0.502 0.000 2.539 150 H HA 0.779 5.335 4.556 -0.000 0.000 0.332 150 H C -1.515 174.049 175.328 0.393 0.000 1.031 150 H CA -0.869 55.408 56.048 0.383 0.000 1.206 150 H CB 1.239 31.277 29.762 0.461 0.000 1.446 150 H HN 0.783 nan 8.280 nan 0.000 0.496 151 A N 5.427 128.385 122.820 0.231 0.000 2.304 151 A HA 0.352 4.672 4.320 -0.000 0.000 0.314 151 A C -0.649 176.918 177.584 -0.029 0.000 1.187 151 A CA -0.765 51.327 52.037 0.091 0.000 0.810 151 A CB 1.000 20.032 19.000 0.053 0.000 1.183 151 A HN 0.857 nan 8.150 nan 0.000 0.487 152 E N 2.766 122.920 120.200 -0.077 0.000 2.232 152 E HA 0.359 4.709 4.350 -0.000 0.000 0.264 152 E C -2.046 174.584 176.600 0.049 0.000 0.973 152 E CA -1.970 54.405 56.400 -0.041 0.000 0.849 152 E CB 1.251 30.898 29.700 -0.088 0.000 1.198 152 E HN 0.323 nan 8.360 nan 0.000 0.407 153 P HA -0.162 nan 4.420 nan 0.000 0.228 153 P C 1.075 178.440 177.300 0.109 0.000 1.151 153 P CA 1.015 64.188 63.100 0.123 0.000 0.770 153 P CB 0.112 31.866 31.700 0.089 0.000 0.786 154 S N -1.470 114.281 115.700 0.085 0.000 2.382 154 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 154 S C 1.882 176.547 174.600 0.109 0.000 1.027 154 S CA 1.349 59.602 58.200 0.089 0.000 0.991 154 S CB -1.374 61.867 63.200 0.069 0.000 0.823 154 S HN 0.291 nan 8.310 nan 0.000 0.469 155 G N 0.523 109.390 108.800 0.113 0.000 2.192 155 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.193 155 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.193 155 G C 0.205 175.177 174.900 0.120 0.000 0.999 155 G CA 0.153 45.325 45.100 0.120 0.000 0.659 155 G HN 1.196 nan 8.290 nan 0.000 0.503 156 T N -0.752 113.859 114.554 0.095 0.000 2.952 156 T HA 0.856 5.206 4.350 -0.000 0.000 0.286 156 T C -0.361 174.428 174.700 0.147 0.000 1.024 156 T CA -0.270 61.853 62.100 0.038 0.000 1.029 156 T CB 2.279 71.126 68.868 -0.034 0.000 1.094 156 T HN 1.561 nan 8.240 nan 0.000 0.515 157 F N -1.200 118.718 119.950 -0.054 0.000 2.641 157 F HA 0.781 5.308 4.527 0.000 0.000 0.308 157 F C -2.025 173.779 175.800 0.007 0.000 1.105 157 F CA -1.689 56.338 58.000 0.046 0.000 0.964 157 F CB 0.935 39.971 39.000 0.060 0.000 1.294 157 F HN 0.635 nan 8.300 nan 0.000 0.442 158 Y N 0.794 121.274 120.300 0.299 0.000 2.662 158 Y HA 0.670 5.220 4.550 -0.000 0.000 0.335 158 Y C -0.482 175.509 175.900 0.150 0.000 1.066 158 Y CA -1.183 56.955 58.100 0.063 0.000 1.116 158 Y CB 2.065 40.398 38.460 -0.212 0.000 1.308 158 Y HN 0.762 nan 8.280 nan 0.000 0.502 159 R N 1.523 122.001 120.500 -0.037 0.000 2.409 159 R HA 0.435 4.775 4.340 -0.000 0.000 0.313 159 R C -2.143 173.937 176.300 -0.367 0.000 0.953 159 R CA -0.416 55.464 56.100 -0.368 0.000 0.849 159 R CB 0.562 30.537 30.300 -0.542 0.000 1.171 159 R HN 0.686 nan 8.270 nan 0.000 0.458 160 Y N 1.857 122.040 120.300 -0.195 0.000 2.487 160 Y HA 0.285 4.835 4.550 -0.000 0.000 0.337 160 Y C 1.090 176.799 175.900 -0.319 0.000 1.076 160 Y CA -0.643 57.323 58.100 -0.222 0.000 1.115 160 Y CB 1.935 40.288 38.460 -0.179 0.000 1.235 160 Y HN 0.626 nan 8.280 nan 0.000 0.468 161 N N 0.754 119.251 118.700 -0.340 0.000 2.354 161 N HA 0.247 4.987 4.740 -0.000 0.000 0.179 161 N C -0.506 174.688 175.510 -0.526 0.000 1.021 161 N CA 0.663 53.324 53.050 -0.649 0.000 0.887 161 N CB 0.310 37.769 38.487 -1.713 0.000 0.974 161 N HN 0.597 nan 8.380 nan 0.000 0.437 162 A N 0.357 122.945 122.820 -0.386 0.000 2.589 162 A HA 0.672 4.992 4.320 -0.000 0.000 0.296 162 A C -1.489 175.974 177.584 -0.201 0.000 1.062 162 A CA -0.562 51.348 52.037 -0.212 0.000 0.686 162 A CB 1.745 20.645 19.000 -0.167 0.000 1.282 162 A HN 0.011 nan 8.150 nan 0.000 0.404 163 K N 0.374 120.619 120.400 -0.258 0.000 2.557 163 K HA 0.789 5.109 4.320 -0.000 0.000 0.261 163 K C -1.529 174.853 176.600 -0.364 0.000 0.932 163 K CA 0.493 56.475 56.287 -0.509 0.000 0.829 163 K CB 2.013 33.962 32.500 -0.919 0.000 1.358 163 K HN 1.896 nan 8.250 nan 0.000 0.430 164 A N 4.386 126.985 122.820 -0.368 0.000 2.359 164 A HA 0.773 5.093 4.320 -0.000 0.000 0.303 164 A C -0.874 176.545 177.584 -0.274 0.000 1.066 164 A CA -0.775 51.113 52.037 -0.249 0.000 0.730 164 A CB 0.242 19.147 19.000 -0.158 0.000 1.211 164 A HN 0.779 nan 8.150 nan 0.000 0.439 165 I N -0.348 120.083 120.570 -0.231 0.000 2.846 165 I HA 1.001 5.171 4.170 -0.000 0.000 0.307 165 I C 0.329 176.390 176.117 -0.093 0.000 1.053 165 I CA -0.445 60.744 61.300 -0.185 0.000 1.050 165 I CB 2.277 40.158 38.000 -0.198 0.000 1.239 165 I HN 1.604 nan 8.210 nan 0.000 0.439 166 G N 2.544 111.313 108.800 -0.053 0.000 2.462 166 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.685 166 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.685 166 G C 0.264 175.150 174.900 -0.024 0.000 1.295 166 G CA -0.107 44.976 45.100 -0.029 0.000 0.941 166 G HN 1.327 nan 8.290 nan 0.000 0.554 167 S N -1.066 114.625 115.700 -0.015 0.000 2.372 167 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 167 S C 2.381 176.971 174.600 -0.017 0.000 1.044 167 S CA 2.479 60.672 58.200 -0.012 0.000 1.050 167 S CB -0.625 62.571 63.200 -0.008 0.000 0.901 167 S HN 2.255 nan 8.310 nan 0.000 0.447 168 G N 1.115 109.901 108.800 -0.024 0.000 3.088 168 G HA2 0.224 4.184 3.960 -0.000 0.000 0.212 168 G HA3 0.224 4.184 3.960 -0.000 0.000 0.212 168 G C 1.332 176.210 174.900 -0.037 0.000 1.173 168 G CA 0.525 45.609 45.100 -0.026 0.000 0.779 168 G HN 0.689 nan 8.290 nan 0.000 0.540 169 S N 2.479 118.151 115.700 -0.048 0.000 2.444 169 S HA -0.301 4.169 4.470 -0.000 0.000 0.225 169 S C 2.181 176.744 174.600 -0.061 0.000 1.042 169 S CA 1.821 59.978 58.200 -0.070 0.000 1.132 169 S CB -0.714 62.435 63.200 -0.086 0.000 1.099 169 S HN 0.517 nan 8.310 nan 0.000 0.417 170 E N 2.821 122.994 120.200 -0.046 0.000 2.200 170 E HA -0.218 4.132 4.350 -0.000 0.000 0.211 170 E C 2.047 178.629 176.600 -0.029 0.000 1.048 170 E CA 2.050 58.430 56.400 -0.034 0.000 0.851 170 E CB -1.628 28.060 29.700 -0.019 0.000 0.747 170 E HN 0.652 nan 8.360 nan 0.000 0.462 171 G N 1.043 109.827 108.800 -0.026 0.000 2.404 171 G HA2 0.038 3.998 3.960 -0.000 0.000 0.213 171 G HA3 0.038 3.998 3.960 -0.000 0.000 0.213 171 G C 1.885 176.771 174.900 -0.024 0.000 1.189 171 G CA 1.615 46.703 45.100 -0.020 0.000 0.796 171 G HN 0.549 nan 8.290 nan 0.000 0.532 172 A N 0.359 123.160 122.820 -0.032 0.000 1.908 172 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 172 A C 2.314 179.873 177.584 -0.043 0.000 1.181 172 A CA 2.403 54.418 52.037 -0.036 0.000 0.627 172 A CB -0.512 18.459 19.000 -0.047 0.000 0.818 172 A HN 0.407 nan 8.150 nan 0.000 0.445 173 Q N -0.197 119.565 119.800 -0.063 0.000 2.084 173 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 173 Q C 2.054 178.032 176.000 -0.036 0.000 0.978 173 Q CA 2.136 57.893 55.803 -0.076 0.000 0.844 173 Q CB -0.640 28.037 28.738 -0.103 0.000 0.898 173 Q HN 0.574 nan 8.270 nan 0.000 0.426 174 A N -0.001 122.805 122.820 -0.024 0.000 1.902 174 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 174 A C 2.031 179.618 177.584 0.005 0.000 1.181 174 A CA 1.821 53.854 52.037 -0.007 0.000 0.623 174 A CB -0.775 18.221 19.000 -0.006 0.000 0.818 174 A HN 0.510 nan 8.150 nan 0.000 0.443 175 E N 0.256 120.457 120.200 0.002 0.000 2.023 175 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 175 E C 1.816 178.435 176.600 0.032 0.000 1.003 175 E CA 1.552 57.959 56.400 0.013 0.000 0.809 175 E CB -0.481 29.222 29.700 0.005 0.000 0.755 175 E HN 0.557 nan 8.360 nan 0.000 0.449 176 L N 0.229 121.469 121.223 0.029 0.000 2.129 176 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 176 L C 2.438 179.371 176.870 0.105 0.000 1.087 176 L CA 0.498 55.378 54.840 0.067 0.000 0.757 176 L CB -0.500 41.571 42.059 0.019 0.000 0.896 176 L HN 0.317 nan 8.230 nan 0.000 0.434 177 L N -0.038 121.222 121.223 0.063 0.000 2.127 177 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 177 L C 2.244 179.176 176.870 0.103 0.000 1.089 177 L CA 1.814 56.699 54.840 0.075 0.000 0.757 177 L CB -1.081 41.002 42.059 0.040 0.000 0.899 177 L HN 0.463 nan 8.230 nan 0.000 0.434 178 N N -0.865 117.883 118.700 0.081 0.000 2.333 178 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 178 N C 1.560 177.116 175.510 0.077 0.000 1.030 178 N CA 0.569 53.660 53.050 0.069 0.000 0.867 178 N CB 0.047 38.557 38.487 0.040 0.000 1.027 178 N HN 0.261 nan 8.380 nan 0.000 0.435 179 E N 0.664 120.911 120.200 0.078 0.000 2.058 179 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 179 E C 0.851 177.496 176.600 0.076 0.000 0.997 179 E CA 0.543 56.981 56.400 0.063 0.000 0.801 179 E CB -0.394 29.343 29.700 0.061 0.000 0.746 179 E HN 0.355 nan 8.360 nan 0.000 0.450 185 T N -1.529 112.973 114.554 -0.087 0.000 2.923 185 T HA 0.436 4.786 4.350 -0.000 0.000 0.281 185 T C 0.629 175.299 174.700 -0.049 0.000 0.995 185 T CA -0.589 61.474 62.100 -0.061 0.000 0.985 185 T CB 1.519 70.358 68.868 -0.049 0.000 1.114 185 T HN 0.483 nan 8.240 nan 0.000 0.548 186 L N 0.785 121.981 121.223 -0.047 0.000 2.017 186 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 186 L C 2.664 179.532 176.870 -0.004 0.000 1.073 186 L CA 1.752 56.572 54.840 -0.033 0.000 0.745 186 L CB -0.730 41.306 42.059 -0.038 0.000 0.894 186 L HN 0.646 nan 8.230 nan 0.000 0.432 187 K N -0.028 120.366 120.400 -0.010 0.000 2.044 187 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 187 K C 1.996 178.595 176.600 -0.001 0.000 1.049 187 K CA 2.061 58.346 56.287 -0.002 0.000 0.927 187 K CB -0.263 32.226 32.500 -0.017 0.000 0.713 187 K HN 0.555 nan 8.250 nan 0.000 0.443 188 E N 0.090 120.280 120.200 -0.017 0.000 2.038 188 E HA -0.181 4.168 4.350 -0.000 0.000 0.195 188 E C 2.018 178.614 176.600 -0.006 0.000 1.000 188 E CA 1.203 57.590 56.400 -0.021 0.000 0.803 188 E CB -0.175 29.497 29.700 -0.046 0.000 0.750 188 E HN 0.314 nan 8.360 nan 0.000 0.448 189 A N 1.359 124.178 122.820 -0.001 0.000 1.978 189 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 189 A C 1.899 179.499 177.584 0.026 0.000 1.170 189 A CA 1.662 53.713 52.037 0.023 0.000 0.636 189 A CB -0.469 18.552 19.000 0.035 0.000 0.810 189 A HN 0.213 nan 8.150 nan 0.000 0.448 190 E N -0.441 119.779 120.200 0.033 0.000 2.017 190 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 190 E C 1.856 178.478 176.600 0.038 0.000 0.997 190 E CA 1.198 57.631 56.400 0.054 0.000 0.804 190 E CB -0.250 29.516 29.700 0.110 0.000 0.757 190 E HN 0.403 nan 8.360 nan 0.000 0.448 191 L N 0.673 121.913 121.223 0.028 0.000 2.046 191 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 191 L C 2.463 179.340 176.870 0.013 0.000 1.077 191 L CA 1.222 56.073 54.840 0.018 0.000 0.747 191 L CB -1.279 40.785 42.059 0.008 0.000 0.896 191 L HN 0.236 nan 8.230 nan 0.000 0.432 192 L N -0.642 120.588 121.223 0.013 0.000 2.042 192 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 192 L C 2.455 179.333 176.870 0.013 0.000 1.076 192 L CA 1.617 56.466 54.840 0.015 0.000 0.749 192 L CB -0.646 41.428 42.059 0.025 0.000 0.893 192 L HN 0.011 nan 8.230 nan 0.000 0.432 193 V N -0.824 119.097 119.914 0.011 0.000 2.307 193 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 193 V C 2.505 178.596 176.094 -0.005 0.000 1.045 193 V CA 1.517 63.815 62.300 -0.002 0.000 1.024 193 V CB -0.611 31.203 31.823 -0.015 0.000 0.651 193 V HN 0.416 nan 8.190 nan 0.000 0.449 194 L N 0.169 121.394 121.223 0.002 0.000 2.131 194 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 194 L C 2.339 179.210 176.870 0.002 0.000 1.092 194 L CA 1.935 56.778 54.840 0.004 0.000 0.759 194 L CB -0.835 41.233 42.059 0.016 0.000 0.903 194 L HN 0.328 nan 8.230 nan 0.000 0.435 195 K N -0.256 120.146 120.400 0.003 0.000 1.980 195 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 195 K C 2.093 178.692 176.600 -0.002 0.000 1.043 195 K CA 1.523 57.810 56.287 0.001 0.000 0.938 195 K CB -0.256 32.245 32.500 0.003 0.000 0.724 195 K HN 0.261 nan 8.250 nan 0.000 0.438 196 I N 1.804 122.372 120.570 -0.002 0.000 2.399 196 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 196 I C 2.257 178.366 176.117 -0.012 0.000 1.146 196 I CA 0.933 62.229 61.300 -0.007 0.000 1.412 196 I CB -0.224 37.771 38.000 -0.009 0.000 1.076 196 I HN 0.293 nan 8.210 nan 0.000 0.432 197 L N 0.580 121.795 121.223 -0.012 0.000 2.072 197 L HA -0.195 4.145 4.340 -0.000 0.000 0.205 197 L C 2.669 179.533 176.870 -0.010 0.000 1.079 197 L CA 1.337 56.169 54.840 -0.014 0.000 0.752 197 L CB -0.446 41.604 42.059 -0.014 0.000 0.906 197 L HN 0.219 nan 8.230 nan 0.000 0.436 198 K N -0.065 120.331 120.400 -0.006 0.000 2.103 198 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 198 K C 2.059 178.656 176.600 -0.005 0.000 1.048 198 K CA 1.440 57.724 56.287 -0.004 0.000 0.930 198 K CB 0.064 32.562 32.500 -0.002 0.000 0.716 198 K HN 0.365 nan 8.250 nan 0.000 0.444 199 Q N 0.060 119.857 119.800 -0.006 0.000 1.993 199 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 199 Q C 2.128 178.123 176.000 -0.008 0.000 0.984 199 Q CA 1.949 57.749 55.803 -0.006 0.000 0.837 199 Q CB -0.133 28.601 28.738 -0.006 0.000 0.902 199 Q HN 0.389 nan 8.270 nan 0.000 0.423 200 V N -2.183 117.724 119.914 -0.010 0.000 3.380 200 V HA 0.088 4.208 4.120 -0.000 0.000 0.268 200 V C 0.904 176.992 176.094 -0.010 0.000 1.168 200 V CA 0.367 62.660 62.300 -0.012 0.000 1.156 200 V CB -0.398 31.415 31.823 -0.017 0.000 0.785 200 V HN 0.152 nan 8.190 nan 0.000 0.487 201 M N 1.754 121.349 119.600 -0.009 0.000 2.185 201 M HA 0.329 4.809 4.480 -0.000 0.000 0.357 201 M C 0.561 176.858 176.300 -0.005 0.000 1.260 201 M CA 0.021 55.316 55.300 -0.007 0.000 1.124 201 M CB 0.806 33.402 32.600 -0.007 0.000 1.600 201 M HN 0.297 nan 8.290 nan 0.000 0.467 206 K N 2.088 122.488 120.400 -0.001 0.000 2.315 206 K HA 0.244 4.564 4.320 -0.000 0.000 0.291 206 K C 0.189 176.789 176.600 0.000 0.000 1.074 206 K CA -0.313 55.974 56.287 -0.000 0.000 0.936 206 K CB 0.196 32.696 32.500 -0.000 0.000 1.049 206 K HN 0.567 nan 8.250 nan 0.000 0.471 207 L N 5.869 127.092 121.223 -0.000 0.000 2.628 207 L HA -0.059 4.281 4.340 -0.000 0.000 0.274 207 L C -0.351 176.521 176.870 0.003 0.000 1.209 207 L CA 0.634 55.474 54.840 0.001 0.000 0.930 207 L CB 0.112 42.171 42.059 0.000 0.000 1.183 207 L HN 0.799 nan 8.230 nan 0.000 0.492 208 D N 4.120 124.523 120.400 0.004 0.000 2.610 208 D HA 0.116 4.756 4.640 -0.000 0.000 0.271 208 D C -0.919 175.386 176.300 0.009 0.000 1.174 208 D CA -0.711 53.293 54.000 0.006 0.000 0.949 208 D CB 0.828 41.631 40.800 0.005 0.000 1.430 208 D HN 0.513 nan 8.370 nan 0.000 0.467 209 E N 0.881 121.088 120.200 0.012 0.000 1.774 209 E HA 0.369 4.719 4.350 -0.000 0.000 0.265 209 E C 0.171 176.780 176.600 0.015 0.000 1.207 209 E CA -0.083 56.327 56.400 0.017 0.000 1.054 209 E CB -1.191 28.521 29.700 0.019 0.000 1.074 209 E HN 0.817 nan 8.360 nan 0.000 0.433 210 A N 2.615 125.436 122.820 0.002 0.000 2.484 210 A HA -0.240 4.080 4.320 -0.000 0.000 0.676 210 A C -0.153 177.430 177.584 -0.002 0.000 0.757 210 A CA 1.190 53.226 52.037 -0.002 0.000 0.894 210 A CB -0.646 18.353 19.000 -0.001 0.000 3.675 210 A HN 0.852 nan 8.150 nan 0.000 0.549 211 Q N 0.501 120.293 119.800 -0.014 0.000 2.289 211 Q HA 0.753 5.093 4.340 -0.000 0.000 0.270 211 Q C -1.367 174.587 176.000 -0.076 0.000 1.038 211 Q CA -0.776 55.012 55.803 -0.024 0.000 0.812 211 Q CB 1.334 30.063 28.738 -0.014 0.000 1.300 211 Q HN 0.872 nan 8.270 nan 0.000 0.427 212 L N 1.911 123.057 121.223 -0.128 0.000 2.313 212 L HA 0.797 5.137 4.340 -0.000 0.000 0.268 212 L C -0.427 176.054 176.870 -0.647 0.000 1.010 212 L CA -0.577 54.059 54.840 -0.339 0.000 0.814 212 L CB 2.171 44.036 42.059 -0.323 0.000 1.304 212 L HN 0.941 nan 8.230 nan 0.000 0.441 213 S N -0.130 115.047 115.700 -0.871 0.000 2.636 213 S HA 0.752 5.222 4.470 -0.000 0.000 0.266 213 S C -0.996 173.188 174.600 -0.694 0.000 1.147 213 S CA -0.704 56.965 58.200 -0.886 0.000 0.815 213 S CB 1.524 64.386 63.200 -0.563 0.000 1.119 213 S HN 1.041 nan 8.310 nan 0.000 0.470 214 C N -0.116 118.883 119.300 -0.503 0.000 3.295 214 C HA 0.912 5.372 4.460 -0.000 0.000 0.341 214 C C -1.799 173.124 174.990 -0.113 0.000 1.418 214 C CA -0.637 58.257 59.018 -0.208 0.000 1.240 214 C CB 0.158 27.863 27.740 -0.058 0.000 1.562 214 C HN 1.600 nan 8.230 nan 0.000 0.457 215 I N 2.233 122.841 120.570 0.064 0.000 2.512 215 I HA 0.744 4.914 4.170 -0.000 0.000 0.287 215 I C -0.153 176.116 176.117 0.254 0.000 1.069 215 I CA -0.098 61.320 61.300 0.198 0.000 1.056 215 I CB 1.913 40.103 38.000 0.317 0.000 1.229 215 I HN 1.199 nan 8.210 nan 0.000 0.429 216 T N 2.589 117.282 114.554 0.232 0.000 2.893 216 T HA 0.406 4.756 4.350 -0.000 0.000 0.291 216 T C 0.712 175.510 174.700 0.164 0.000 1.028 216 T CA -0.785 61.477 62.100 0.270 0.000 0.995 216 T CB 1.935 70.875 68.868 0.120 0.000 1.051 216 T HN 0.752 nan 8.240 nan 0.000 0.470 217 K N 0.648 121.068 120.400 0.033 0.000 2.103 217 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 217 K C 2.088 178.640 176.600 -0.080 0.000 1.048 217 K CA 1.501 57.602 56.287 -0.311 0.000 0.930 217 K CB -0.042 32.111 32.500 -0.579 0.000 0.716 217 K HN 0.760 nan 8.250 nan 0.000 0.444 218 Q N 0.161 119.959 119.800 -0.003 0.000 2.020 218 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 218 Q C 0.456 176.474 176.000 0.030 0.000 0.974 218 Q CA 2.104 57.916 55.803 0.013 0.000 0.829 218 Q CB 0.237 28.988 28.738 0.022 0.000 0.894 218 Q HN 0.374 nan 8.270 nan 0.000 0.433 219 D N -0.884 119.545 120.400 0.047 0.000 2.398 219 D HA 0.244 4.884 4.640 -0.000 0.000 0.210 219 D C 0.395 176.747 176.300 0.087 0.000 1.094 219 D CA 0.645 54.679 54.000 0.056 0.000 0.839 219 D CB 0.860 41.685 40.800 0.042 0.000 0.963 219 D HN 0.477 nan 8.370 nan 0.000 0.506 220 G N 1.258 110.126 108.800 0.113 0.000 2.645 220 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 220 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 220 G C -0.356 174.666 174.900 0.204 0.000 1.322 220 G CA -0.587 44.620 45.100 0.177 0.000 0.898 220 G HN 0.263 nan 8.290 nan 0.000 0.573 221 F N 2.198 122.207 119.950 0.099 0.000 2.506 221 F HA 0.602 5.129 4.527 -0.000 0.000 0.371 221 F C 0.506 176.350 175.800 0.074 0.000 1.078 221 F CA -0.018 58.030 58.000 0.079 0.000 1.195 221 F CB 0.523 39.556 39.000 0.055 0.000 1.099 221 F HN 0.395 nan 8.300 nan 0.000 0.548 222 K N 7.759 127.841 120.400 -0.528 0.000 2.469 222 K HA 0.474 4.794 4.320 -0.000 0.000 0.254 222 K C -1.134 175.150 176.600 -0.525 0.000 0.939 222 K CA -0.634 55.457 56.287 -0.326 0.000 0.812 222 K CB 2.568 35.036 32.500 -0.054 0.000 1.301 222 K HN 0.621 nan 8.250 nan 0.000 0.433 223 I N 2.966 123.387 120.570 -0.248 0.000 2.355 223 I HA 0.253 4.423 4.170 -0.000 0.000 0.288 223 I C -0.037 176.127 176.117 0.078 0.000 0.999 223 I CA -0.867 60.333 61.300 -0.166 0.000 1.163 223 I CB 0.639 38.608 38.000 -0.052 0.000 1.316 223 I HN 0.401 nan 8.210 nan 0.000 0.454 224 Y N 5.302 125.533 120.300 -0.116 0.000 2.802 224 Y HA -0.084 4.466 4.550 -0.000 0.000 0.333 224 Y C 1.020 176.894 175.900 -0.044 0.000 1.244 224 Y CA -0.969 57.088 58.100 -0.072 0.000 1.558 224 Y CB 0.226 38.648 38.460 -0.064 0.000 1.233 224 Y HN 0.571 nan 8.280 nan 0.000 0.547 225 D N 2.966 123.430 120.400 0.107 0.000 2.372 225 D HA -0.038 4.602 4.640 -0.000 0.000 0.243 225 D C 0.312 176.643 176.300 0.053 0.000 1.121 225 D CA -0.243 53.791 54.000 0.058 0.000 0.898 225 D CB 0.686 41.502 40.800 0.027 0.000 1.202 225 D HN 0.648 nan 8.370 nan 0.000 0.428 226 N N 1.164 119.888 118.700 0.041 0.000 2.103 226 N HA -0.312 4.428 4.740 -0.000 0.000 0.200 226 N C 1.154 176.678 175.510 0.022 0.000 1.016 226 N CA 2.052 55.121 53.050 0.033 0.000 0.890 226 N CB -0.168 38.332 38.487 0.022 0.000 1.075 226 N HN 0.531 nan 8.380 nan 0.000 0.506 227 E N 0.852 121.057 120.200 0.009 0.000 2.086 227 E HA -0.249 4.101 4.350 -0.000 0.000 0.205 227 E C 1.834 178.426 176.600 -0.014 0.000 1.027 227 E CA 1.347 57.745 56.400 -0.004 0.000 0.830 227 E CB -0.157 29.537 29.700 -0.010 0.000 0.751 227 E HN 0.355 nan 8.360 nan 0.000 0.456 228 K N -0.246 120.138 120.400 -0.025 0.000 2.057 228 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 228 K C 2.045 178.628 176.600 -0.027 0.000 1.049 228 K CA 1.764 58.010 56.287 -0.068 0.000 0.931 228 K CB -0.151 32.258 32.500 -0.152 0.000 0.714 228 K HN 0.105 nan 8.250 nan 0.000 0.440 229 T N 0.783 115.364 114.554 0.045 0.000 2.737 229 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 229 T C 1.832 176.557 174.700 0.041 0.000 1.038 229 T CA 1.236 63.389 62.100 0.088 0.000 1.144 229 T CB -0.358 68.571 68.868 0.103 0.000 0.866 229 T HN 0.429 nan 8.240 nan 0.000 0.434 230 A N 2.014 124.848 122.820 0.023 0.000 1.869 230 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 230 A C 2.140 179.727 177.584 0.005 0.000 1.203 230 A CA 2.253 54.298 52.037 0.012 0.000 0.638 230 A CB -0.860 18.143 19.000 0.006 0.000 0.831 230 A HN 0.656 nan 8.150 nan 0.000 0.450 231 E N -0.280 119.917 120.200 -0.005 0.000 2.097 231 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 231 E C 1.993 178.588 176.600 -0.008 0.000 1.000 231 E CA 1.299 57.692 56.400 -0.012 0.000 0.804 231 E CB -0.395 29.289 29.700 -0.026 0.000 0.740 231 E HN 0.624 nan 8.360 nan 0.000 0.454 232 L N 0.986 122.207 121.223 -0.002 0.000 2.079 232 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 232 L C 1.630 178.508 176.870 0.013 0.000 1.081 232 L CA 0.531 55.377 54.840 0.009 0.000 0.752 232 L CB -0.218 41.864 42.059 0.039 0.000 0.896 232 L HN 0.111 nan 8.230 nan 0.000 0.433 236 E N 1.624 121.822 120.200 -0.004 0.000 2.097 236 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 236 E C 1.917 178.515 176.600 -0.004 0.000 1.000 236 E CA 1.492 57.888 56.400 -0.006 0.000 0.804 236 E CB 0.027 29.723 29.700 -0.008 0.000 0.740 236 E HN 0.388 nan 8.360 nan 0.000 0.454 237 L N 1.063 122.286 121.223 -0.000 0.000 1.989 237 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 237 L C 2.658 179.527 176.870 -0.001 0.000 1.071 237 L CA 1.941 56.781 54.840 0.001 0.000 0.749 237 L CB -0.487 41.575 42.059 0.004 0.000 0.890 237 L HN 0.181 nan 8.230 nan 0.000 0.431 238 K N 0.147 120.546 120.400 -0.001 0.000 2.020 238 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 238 K C 1.788 178.386 176.600 -0.003 0.000 1.050 238 K CA 2.252 58.538 56.287 -0.002 0.000 0.929 238 K CB -0.116 32.383 32.500 -0.001 0.000 0.714 238 K HN 0.421 nan 8.250 nan 0.000 0.443 239 E N 0.285 120.483 120.200 -0.004 0.000 2.077 239 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 239 E C 2.005 178.602 176.600 -0.006 0.000 0.989 239 E CA 1.439 57.836 56.400 -0.005 0.000 0.800 239 E CB 0.070 29.766 29.700 -0.006 0.000 0.746 239 E HN 0.289 nan 8.360 nan 0.000 0.452 240 K N 0.547 120.943 120.400 -0.006 0.000 2.217 240 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 240 K C 1.933 178.530 176.600 -0.006 0.000 1.051 240 K CA 0.790 57.072 56.287 -0.007 0.000 0.952 240 K CB 0.099 32.594 32.500 -0.008 0.000 0.736 240 K HN 0.185 nan 8.250 nan 0.000 0.453 241 E N 0.572 120.769 120.200 -0.005 0.000 2.033 241 E HA -0.087 4.263 4.350 -0.000 0.000 0.189 241 E C 1.956 178.554 176.600 -0.004 0.000 0.979 241 E CA 0.804 57.201 56.400 -0.004 0.000 0.802 241 E CB -0.027 29.672 29.700 -0.003 0.000 0.763 241 E HN 0.235 nan 8.360 nan 0.000 0.449 242 A N 1.359 124.176 122.820 -0.004 0.000 2.216 242 A HA 0.024 4.344 4.320 -0.000 0.000 0.214 242 A C 2.202 179.783 177.584 -0.004 0.000 1.160 242 A CA 1.154 53.189 52.037 -0.004 0.000 0.725 242 A CB -0.367 18.631 19.000 -0.003 0.000 0.784 242 A HN 0.244 nan 8.150 nan 0.000 0.472 243 A N -1.645 121.172 122.820 -0.005 0.000 2.168 243 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 243 A C 0.845 178.426 177.584 -0.005 0.000 1.152 243 A CA 1.062 53.096 52.037 -0.006 0.000 0.716 243 A CB 0.013 19.009 19.000 -0.007 0.000 0.794 243 A HN 0.414 nan 8.150 nan 0.000 0.465 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440