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 3hye_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 0.000 176.283 176.300 -0.029 0.000 2.045 9 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 10 R N 0.149 120.629 120.500 -0.034 0.000 2.584 10 R HA 0.643 4.983 4.340 0.000 0.000 0.276 10 R C 0.435 176.723 176.300 -0.020 0.000 1.046 10 R CA -0.232 55.844 56.100 -0.040 0.000 0.906 10 R CB 1.606 31.847 30.300 -0.100 0.000 1.215 10 R HN 0.427 nan 8.270 nan 0.000 0.449 11 G N 0.870 109.669 108.800 -0.001 0.000 2.413 11 G HA2 -0.153 3.807 3.960 0.000 0.000 0.300 11 G HA3 -0.153 3.807 3.960 0.000 0.000 0.300 11 G C 0.429 175.347 174.900 0.029 0.000 1.370 11 G CA 0.714 45.821 45.100 0.012 0.000 1.110 11 G HN 0.986 nan 8.290 nan 0.000 0.596 12 E N -2.221 117.959 120.200 -0.034 0.000 4.809 12 E HA -0.399 3.951 4.350 0.000 0.000 0.177 12 E C 0.605 177.189 176.600 -0.026 0.000 0.994 12 E CA 2.336 58.721 56.400 -0.024 0.000 1.398 12 E CB -0.637 29.050 29.700 -0.021 0.000 1.720 12 E HN 1.730 nan 8.360 nan 0.000 0.335 13 S N -2.119 113.620 115.700 0.065 0.000 2.514 13 S HA 0.211 4.681 4.470 0.000 0.000 0.296 13 S C -0.303 174.212 174.600 -0.142 0.000 0.634 13 S CA -0.080 58.095 58.200 -0.041 0.000 1.427 13 S CB -0.189 62.899 63.200 -0.188 0.000 1.730 13 S HN 0.373 nan 8.310 nan 0.000 0.457 14 D N -0.145 120.199 120.400 -0.092 0.000 5.004 14 D HA 0.161 4.801 4.640 0.000 0.000 0.132 14 D C -1.168 175.076 176.300 -0.095 0.000 0.647 14 D CA 0.857 54.826 54.000 -0.052 0.000 0.939 14 D CB -1.123 39.683 40.800 0.010 0.000 0.696 14 D HN 0.860 nan 8.370 nan 0.000 0.599 15 F N 0.245 120.255 119.950 0.100 0.000 2.608 15 F HA 0.522 5.049 4.527 0.000 0.000 0.309 15 F C 0.199 175.946 175.800 -0.087 0.000 1.103 15 F CA -0.555 57.417 58.000 -0.047 0.000 0.954 15 F CB 1.959 40.935 39.000 -0.040 0.000 1.267 15 F HN 0.272 nan 8.300 nan 0.000 0.444 16 S N 1.662 117.210 115.700 -0.253 0.000 2.645 16 S HA 0.448 4.918 4.470 0.000 0.000 0.266 16 S C -2.249 172.328 174.600 -0.038 0.000 1.258 16 S CA -1.105 56.848 58.200 -0.411 0.000 0.990 16 S CB 1.381 64.066 63.200 -0.859 0.000 0.967 16 S HN 0.392 nan 8.310 nan 0.000 0.556 17 P HA 0.024 nan 4.420 nan 0.000 0.236 17 P C 0.692 177.980 177.300 -0.020 0.000 1.172 17 P CA 0.596 63.714 63.100 0.031 0.000 0.759 17 P CB -0.444 31.293 31.700 0.062 0.000 0.843 18 S N -1.293 114.210 115.700 -0.327 0.000 2.845 18 S HA -0.026 4.444 4.470 0.000 0.000 0.246 18 S C 2.014 176.503 174.600 -0.185 0.000 0.987 18 S CA 0.572 58.661 58.200 -0.185 0.000 1.012 18 S CB -1.825 61.299 63.200 -0.128 0.000 0.793 18 S HN 0.347 nan 8.310 nan 0.000 0.544 19 G N 2.413 111.156 108.800 -0.094 0.000 2.650 19 G HA2 -0.525 3.435 3.960 0.000 0.000 0.246 19 G HA3 -0.525 3.435 3.960 0.000 0.000 0.246 19 G C 0.296 175.207 174.900 0.018 0.000 0.999 19 G CA 0.990 46.000 45.100 -0.150 0.000 0.671 19 G HN 1.093 nan 8.290 nan 0.000 0.579 20 N N 0.528 119.232 118.700 0.006 0.000 2.028 20 N HA 0.018 4.758 4.740 0.000 0.000 0.268 20 N C 0.553 176.064 175.510 0.002 0.000 1.217 20 N CA 1.044 54.096 53.050 0.004 0.000 0.849 20 N CB -0.298 38.191 38.487 0.002 0.000 1.050 20 N HN 1.490 nan 8.380 nan 0.000 0.479 21 L N -1.501 119.651 121.223 -0.119 0.000 3.133 21 L HA -0.283 4.057 4.340 0.000 0.000 0.532 21 L C 0.801 177.506 176.870 -0.275 0.000 1.002 21 L CA 0.153 54.846 54.840 -0.245 0.000 1.276 21 L CB -0.950 41.008 42.059 -0.169 0.000 1.195 21 L HN 0.571 nan 8.230 nan 0.000 0.594 22 F N 0.623 120.404 119.950 -0.281 0.000 2.045 22 F HA -0.340 4.187 4.527 0.000 0.000 0.297 22 F C 2.420 177.735 175.800 -0.808 0.000 1.114 22 F CA 2.172 59.789 58.000 -0.638 0.000 1.207 22 F CB -0.291 38.368 39.000 -0.568 0.000 0.964 22 F HN 0.632 nan 8.300 nan 0.000 0.486 23 Q N 0.220 119.884 119.800 -0.227 0.000 2.152 23 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 23 Q C 2.547 178.427 176.000 -0.200 0.000 0.985 23 Q CA 1.534 57.221 55.803 -0.193 0.000 0.863 23 Q CB -0.972 27.660 28.738 -0.178 0.000 0.904 23 Q HN 0.360 nan 8.270 nan 0.000 0.422 24 V N 1.355 121.167 119.914 -0.170 0.000 2.358 24 V HA -0.196 3.924 4.120 0.000 0.000 0.246 24 V C 2.240 178.301 176.094 -0.054 0.000 1.047 24 V CA 1.596 63.833 62.300 -0.105 0.000 1.035 24 V CB -0.390 31.418 31.823 -0.025 0.000 0.658 24 V HN 0.261 nan 8.190 nan 0.000 0.452 25 E N -0.321 119.825 120.200 -0.090 0.000 2.072 25 E HA -0.177 4.173 4.350 0.000 0.000 0.191 25 E C 2.197 178.883 176.600 0.143 0.000 0.985 25 E CA 1.359 57.756 56.400 -0.004 0.000 0.801 25 E CB -0.452 29.219 29.700 -0.048 0.000 0.750 25 E HN 0.668 nan 8.360 nan 0.000 0.452 26 Y N 1.020 121.347 120.300 0.045 0.000 2.333 26 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 26 Y C 2.676 178.580 175.900 0.007 0.000 1.144 26 Y CA 0.556 58.676 58.100 0.035 0.000 1.228 26 Y CB -1.105 37.378 38.460 0.039 0.000 0.985 26 Y HN -0.013 nan 8.280 nan 0.000 0.542 27 S N -0.143 115.635 115.700 0.130 0.000 2.368 27 S HA -0.121 4.349 4.470 0.000 0.000 0.224 27 S C 1.999 176.640 174.600 0.070 0.000 1.029 27 S CA 0.798 59.032 58.200 0.056 0.000 0.988 27 S CB -0.322 62.868 63.200 -0.018 0.000 0.838 27 S HN 0.224 nan 8.310 nan 0.000 0.462 28 L N 2.112 123.381 121.223 0.077 0.000 2.187 28 L HA 0.025 4.365 4.340 0.000 0.000 0.213 28 L C 2.564 179.480 176.870 0.077 0.000 1.100 28 L CA 1.533 56.421 54.840 0.079 0.000 0.765 28 L CB -1.064 41.042 42.059 0.079 0.000 0.904 28 L HN 0.306 nan 8.230 nan 0.000 0.437 29 E N -0.558 119.696 120.200 0.090 0.000 2.072 29 E HA -0.097 4.253 4.350 0.000 0.000 0.191 29 E C 2.314 178.943 176.600 0.047 0.000 0.985 29 E CA 1.237 57.678 56.400 0.069 0.000 0.801 29 E CB -0.231 29.513 29.700 0.074 0.000 0.750 29 E HN 0.435 nan 8.360 nan 0.000 0.452 30 A N 1.226 124.076 122.820 0.050 0.000 1.933 30 A HA -0.125 4.195 4.320 0.000 0.000 0.218 30 A C 2.299 179.904 177.584 0.035 0.000 1.175 30 A CA 0.948 53.007 52.037 0.035 0.000 0.628 30 A CB -0.619 18.403 19.000 0.036 0.000 0.814 30 A HN 0.175 nan 8.150 nan 0.000 0.444 31 I N -0.566 120.031 120.570 0.046 0.000 2.361 31 I HA -0.256 3.914 4.170 0.000 0.000 0.251 31 I C 2.287 178.423 176.117 0.031 0.000 1.133 31 I CA 1.366 62.693 61.300 0.045 0.000 1.413 31 I CB -0.272 37.769 38.000 0.067 0.000 1.073 31 I HN 0.303 nan 8.210 nan 0.000 0.424 32 K N 0.819 121.237 120.400 0.031 0.000 2.147 32 K HA -0.101 4.219 4.320 0.000 0.000 0.205 32 K C 1.889 178.495 176.600 0.010 0.000 1.049 32 K CA 1.151 57.449 56.287 0.018 0.000 0.936 32 K CB -0.110 32.403 32.500 0.022 0.000 0.722 32 K HN 0.349 nan 8.250 nan 0.000 0.446 33 L N 0.379 121.610 121.223 0.012 0.000 2.478 33 L HA 0.040 4.380 4.340 0.000 0.000 0.223 33 L C 1.393 178.266 176.870 0.005 0.000 1.140 33 L CA -0.264 54.580 54.840 0.007 0.000 0.842 33 L CB -0.526 41.538 42.059 0.007 0.000 0.953 33 L HN 0.100 nan 8.230 nan 0.000 0.452 34 G N -0.384 108.420 108.800 0.007 0.000 2.651 34 G HA2 0.234 4.194 3.960 0.000 0.000 0.260 34 G HA3 0.234 4.194 3.960 0.000 0.000 0.260 34 G C -0.042 174.856 174.900 -0.002 0.000 1.216 34 G CA -0.389 44.714 45.100 0.004 0.000 0.913 34 G HN 0.082 nan 8.290 nan 0.000 0.535 35 S N -0.790 114.908 115.700 -0.004 0.000 2.579 35 S HA 0.277 4.747 4.470 0.000 0.000 0.275 35 S C 0.764 175.355 174.600 -0.015 0.000 1.345 35 S CA -0.248 57.947 58.200 -0.008 0.000 1.031 35 S CB 0.828 64.025 63.200 -0.006 0.000 0.892 35 S HN 0.644 nan 8.310 nan 0.000 0.529 36 T N 2.480 117.022 114.554 -0.020 0.000 2.918 36 T HA 0.517 4.867 4.350 0.000 0.000 0.302 36 T C 0.035 174.714 174.700 -0.034 0.000 1.045 36 T CA -0.285 61.796 62.100 -0.031 0.000 1.114 36 T CB 0.689 69.538 68.868 -0.031 0.000 0.965 36 T HN 0.744 nan 8.240 nan 0.000 0.540 37 A N 2.969 125.759 122.820 -0.050 0.000 2.427 37 A HA 0.774 5.094 4.320 0.000 0.000 0.298 37 A C -0.951 176.589 177.584 -0.074 0.000 1.036 37 A CA -0.724 51.282 52.037 -0.050 0.000 0.701 37 A CB 1.025 19.999 19.000 -0.042 0.000 1.250 37 A HN 0.794 nan 8.150 nan 0.000 0.412 38 I N 1.330 121.862 120.570 -0.063 0.000 2.647 38 I HA 0.676 4.846 4.170 0.000 0.000 0.295 38 I C 0.425 176.508 176.117 -0.056 0.000 1.078 38 I CA -0.709 60.547 61.300 -0.072 0.000 1.048 38 I CB 2.759 40.727 38.000 -0.054 0.000 1.239 38 I HN 0.774 nan 8.210 nan 0.000 0.421 39 G N 6.374 115.135 108.800 -0.064 0.000 2.617 39 G HA2 0.760 4.720 3.960 0.000 0.000 0.306 39 G HA3 0.760 4.720 3.960 0.000 0.000 0.306 39 G C -1.123 173.768 174.900 -0.015 0.000 1.360 39 G CA -0.351 44.730 45.100 -0.031 0.000 0.983 39 G HN 0.379 nan 8.290 nan 0.000 0.496 40 I N 1.516 122.100 120.570 0.023 0.000 2.466 40 I HA 0.529 4.699 4.170 0.000 0.000 0.289 40 I C 0.004 176.180 176.117 0.098 0.000 1.026 40 I CA -0.933 60.416 61.300 0.082 0.000 1.078 40 I CB 1.958 40.029 38.000 0.118 0.000 1.249 40 I HN 0.578 nan 8.210 nan 0.000 0.429 41 A N 4.748 127.653 122.820 0.141 0.000 2.271 41 A HA 0.781 5.101 4.320 0.000 0.000 0.317 41 A C 0.091 177.828 177.584 0.256 0.000 1.245 41 A CA -0.391 51.735 52.037 0.148 0.000 0.857 41 A CB 0.887 19.952 19.000 0.108 0.000 1.175 41 A HN 0.795 nan 8.150 nan 0.000 0.512 42 T N -0.709 113.909 114.554 0.107 0.000 2.916 42 T HA 0.454 4.804 4.350 0.000 0.000 0.292 42 T C 0.416 175.123 174.700 0.011 0.000 1.064 42 T CA -0.781 61.368 62.100 0.082 0.000 1.011 42 T CB 1.350 70.213 68.868 -0.009 0.000 1.152 42 T HN 0.471 nan 8.240 nan 0.000 0.510 43 K N 0.024 120.468 120.400 0.072 0.000 2.574 43 K HA 0.035 4.355 4.320 0.000 0.000 0.193 43 K C 1.154 177.794 176.600 0.066 0.000 1.035 43 K CA 0.821 57.202 56.287 0.157 0.000 0.982 43 K CB 0.063 32.646 32.500 0.138 0.000 0.795 43 K HN 0.648 nan 8.250 nan 0.000 0.491 44 E N -0.178 119.927 120.200 -0.158 0.000 2.526 44 E HA 0.123 4.473 4.350 0.000 0.000 0.208 44 E C 0.194 176.467 176.600 -0.546 0.000 0.997 44 E CA -0.331 55.944 56.400 -0.208 0.000 0.961 44 E CB 1.065 30.703 29.700 -0.103 0.000 1.030 44 E HN 0.339 nan 8.360 nan 0.000 0.483 45 G N -0.185 107.934 108.800 -1.136 0.000 2.359 45 G HA2 -0.007 3.953 3.960 0.000 0.000 0.303 45 G HA3 -0.007 3.953 3.960 0.000 0.000 0.303 45 G C -1.515 173.075 174.900 -0.516 0.000 1.293 45 G CA -0.908 43.471 45.100 -1.201 0.000 0.964 45 G HN -0.020 nan 8.290 nan 0.000 0.531 46 V N -0.182 119.622 119.914 -0.184 0.000 2.588 46 V HA 0.682 4.802 4.120 0.000 0.000 0.304 46 V C 0.225 176.316 176.094 -0.005 0.000 1.042 46 V CA -0.784 61.507 62.300 -0.014 0.000 0.877 46 V CB 1.556 33.443 31.823 0.107 0.000 0.996 46 V HN 0.860 nan 8.190 nan 0.000 0.425 47 V N 5.559 125.465 119.914 -0.014 0.000 2.532 47 V HA 0.570 4.690 4.120 0.000 0.000 0.295 47 V C -0.612 175.458 176.094 -0.040 0.000 1.041 47 V CA -0.596 61.671 62.300 -0.055 0.000 0.926 47 V CB 1.734 33.526 31.823 -0.051 0.000 0.992 47 V HN 0.584 nan 8.190 nan 0.000 0.457 48 L N 3.509 124.685 121.223 -0.079 0.000 2.406 48 L HA 0.864 5.204 4.340 0.000 0.000 0.272 48 L C 0.166 176.985 176.870 -0.086 0.000 0.980 48 L CA 0.212 55.029 54.840 -0.038 0.000 0.831 48 L CB 1.691 43.776 42.059 0.044 0.000 1.253 48 L HN 0.788 nan 8.230 nan 0.000 0.406 49 G N 2.471 111.233 108.800 -0.064 0.000 2.563 49 G HA2 0.741 4.701 3.960 0.000 0.000 0.302 49 G HA3 0.741 4.701 3.960 0.000 0.000 0.302 49 G C -1.512 173.363 174.900 -0.041 0.000 1.301 49 G CA -0.479 44.580 45.100 -0.068 0.000 0.965 49 G HN 0.700 nan 8.290 nan 0.000 0.480 50 V N -1.506 118.388 119.914 -0.033 0.000 3.114 50 V HA 0.771 4.891 4.120 0.000 0.000 0.308 50 V C -0.606 175.478 176.094 -0.017 0.000 1.168 50 V CA -1.207 61.079 62.300 -0.022 0.000 1.015 50 V CB 1.994 33.810 31.823 -0.012 0.000 1.050 50 V HN 0.871 nan 8.190 nan 0.000 0.433 51 E N 1.552 121.743 120.200 -0.014 0.000 2.089 51 E HA 0.331 4.681 4.350 0.000 0.000 0.284 51 E C 0.317 176.914 176.600 -0.005 0.000 1.023 51 E CA -0.587 55.807 56.400 -0.010 0.000 0.819 51 E CB 1.650 31.343 29.700 -0.011 0.000 1.076 51 E HN 0.710 nan 8.360 nan 0.000 0.396 52 K N 2.816 123.215 120.400 -0.002 0.000 2.001 52 K HA -0.157 4.163 4.320 0.000 0.000 0.214 52 K C 0.508 177.109 176.600 0.001 0.000 1.050 52 K CA 1.447 57.734 56.287 0.001 0.000 0.934 52 K CB -0.138 32.364 32.500 0.004 0.000 0.718 52 K HN 0.675 nan 8.250 nan 0.000 0.443 53 R N -0.562 119.938 120.500 0.000 0.000 3.209 53 R HA -0.193 4.147 4.340 0.000 0.000 0.252 53 R C -1.143 175.158 176.300 0.001 0.000 0.958 53 R CA 0.134 56.234 56.100 0.000 0.000 0.651 53 R CB -1.807 28.492 30.300 -0.001 0.000 1.142 53 R HN 0.316 nan 8.270 nan 0.000 0.441 54 A N 0.782 123.603 122.820 0.002 0.000 2.466 54 A HA 0.208 4.528 4.320 0.000 0.000 0.238 54 A C 1.523 179.108 177.584 0.002 0.000 1.074 54 A CA 0.468 52.507 52.037 0.003 0.000 0.774 54 A CB 0.399 19.401 19.000 0.004 0.000 1.015 54 A HN 0.668 nan 8.150 nan 0.000 0.498 55 T N -1.627 112.929 114.554 0.002 0.000 3.107 55 T HA 0.355 4.705 4.350 0.000 0.000 0.249 55 T C 0.498 175.199 174.700 0.002 0.000 1.096 55 T CA 0.588 62.689 62.100 0.002 0.000 1.012 55 T CB -0.265 68.604 68.868 0.002 0.000 0.977 55 T HN 1.243 nan 8.240 nan 0.000 0.527 56 S N 1.040 116.742 115.700 0.002 0.000 2.537 56 S HA 0.461 4.931 4.470 0.000 0.000 0.271 56 S C -2.450 172.151 174.600 0.002 0.000 1.148 56 S CA -1.096 57.105 58.200 0.002 0.000 0.868 56 S CB 2.011 65.212 63.200 0.002 0.000 1.115 56 S HN -0.074 nan 8.310 nan 0.000 0.461 57 P HA 0.011 nan 4.420 nan 0.000 0.222 57 P C 1.330 178.632 177.300 0.003 0.000 1.147 57 P CA 0.731 63.832 63.100 0.003 0.000 0.790 57 P CB 0.018 31.720 31.700 0.002 0.000 0.780 58 L N -1.018 120.206 121.223 0.003 0.000 2.478 58 L HA 0.047 4.387 4.340 0.000 0.000 0.223 58 L C 1.472 178.344 176.870 0.004 0.000 1.140 58 L CA -0.062 54.780 54.840 0.003 0.000 0.842 58 L CB -0.315 41.746 42.059 0.003 0.000 0.953 58 L HN 0.053 nan 8.230 nan 0.000 0.452 59 L N 1.992 123.217 121.223 0.004 0.000 2.361 59 L HA 0.121 4.461 4.340 0.000 0.000 0.278 59 L C 0.128 177.001 176.870 0.006 0.000 1.113 59 L CA 0.356 55.199 54.840 0.005 0.000 0.849 59 L CB 0.582 42.644 42.059 0.005 0.000 1.155 59 L HN 0.206 nan 8.230 nan 0.000 0.452 60 E N 3.386 123.590 120.200 0.006 0.000 2.081 60 E HA -0.030 4.320 4.350 0.000 0.000 0.270 60 E C 1.374 177.979 176.600 0.008 0.000 1.180 60 E CA 0.256 56.660 56.400 0.007 0.000 0.926 60 E CB 0.541 30.246 29.700 0.008 0.000 1.035 60 E HN 0.769 nan 8.360 nan 0.000 0.418 61 S N 3.463 119.168 115.700 0.008 0.000 2.392 61 S HA -0.262 4.208 4.470 0.000 0.000 0.232 61 S C 1.400 176.007 174.600 0.011 0.000 1.041 61 S CA 1.827 60.032 58.200 0.009 0.000 1.026 61 S CB -0.225 62.980 63.200 0.008 0.000 0.845 61 S HN 0.618 nan 8.310 nan 0.000 0.465 62 D N 2.182 122.589 120.400 0.013 0.000 2.350 62 D HA -0.057 4.583 4.640 0.000 0.000 0.216 62 D C 1.791 178.101 176.300 0.017 0.000 0.968 62 D CA 1.009 55.019 54.000 0.016 0.000 0.894 62 D CB -0.849 39.961 40.800 0.017 0.000 0.909 62 D HN 0.679 nan 8.370 nan 0.000 0.520 63 S N -0.434 115.274 115.700 0.014 0.000 2.593 63 S HA 0.093 4.563 4.470 0.000 0.000 0.217 63 S C 0.778 175.387 174.600 0.014 0.000 0.966 63 S CA -0.604 57.604 58.200 0.014 0.000 0.914 63 S CB -0.673 62.534 63.200 0.012 0.000 0.776 63 S HN 0.193 nan 8.310 nan 0.000 0.523 64 I N 2.458 123.037 120.570 0.014 0.000 2.308 64 I HA 0.240 4.410 4.170 0.000 0.000 0.293 64 I C 0.329 176.456 176.117 0.017 0.000 1.078 64 I CA 0.015 61.322 61.300 0.013 0.000 1.292 64 I CB 0.811 38.817 38.000 0.010 0.000 1.423 64 I HN 0.280 nan 8.210 nan 0.000 0.493 65 E N 7.360 127.570 120.200 0.016 0.000 2.267 65 E HA 0.224 4.574 4.350 0.000 0.000 0.241 65 E C -0.016 176.594 176.600 0.016 0.000 0.950 65 E CA -0.274 56.139 56.400 0.022 0.000 0.776 65 E CB 0.523 30.236 29.700 0.022 0.000 1.207 65 E HN 0.502 nan 8.360 nan 0.000 0.436 66 K N 3.109 123.520 120.400 0.018 0.000 2.358 66 K HA 0.312 4.632 4.320 0.000 0.000 0.200 66 K C 0.031 176.643 176.600 0.020 0.000 1.030 66 K CA 0.113 56.407 56.287 0.011 0.000 1.097 66 K CB 0.702 33.206 32.500 0.006 0.000 0.862 66 K HN 0.436 nan 8.250 nan 0.000 0.534 67 I N 2.052 122.649 120.570 0.046 0.000 2.468 67 I HA 0.196 4.366 4.170 0.000 0.000 0.285 67 I C -0.617 175.564 176.117 0.108 0.000 1.039 67 I CA -1.169 60.187 61.300 0.093 0.000 1.074 67 I CB 1.850 39.940 38.000 0.151 0.000 1.228 67 I HN -0.259 nan 8.210 nan 0.000 0.436 68 V N 1.927 121.834 119.914 -0.012 0.000 3.001 68 V HA 0.584 4.704 4.120 0.000 0.000 0.314 68 V C -0.455 175.371 176.094 -0.446 0.000 1.099 68 V CA -0.754 61.486 62.300 -0.101 0.000 0.989 68 V CB 2.076 33.845 31.823 -0.091 0.000 1.040 68 V HN 0.810 nan 8.190 nan 0.000 0.434 69 E N 1.622 121.572 120.200 -0.417 0.000 2.283 69 E HA 0.378 4.728 4.350 0.000 0.000 0.278 69 E C -0.022 176.371 176.600 -0.344 0.000 1.027 69 E CA -0.671 55.352 56.400 -0.627 0.000 0.843 69 E CB 1.419 30.999 29.700 -0.199 0.000 1.062 69 E HN 0.721 nan 8.360 nan 0.000 0.401 70 I N 2.181 122.538 120.570 -0.356 0.000 2.810 70 I HA 0.163 4.333 4.170 0.000 0.000 0.262 70 I C 0.624 176.651 176.117 -0.149 0.000 1.131 70 I CA 0.530 61.697 61.300 -0.222 0.000 1.453 70 I CB -0.207 37.653 38.000 -0.234 0.000 1.161 70 I HN 0.556 nan 8.210 nan 0.000 0.444 71 D N -0.952 119.359 120.400 -0.148 0.000 2.692 71 D HA 0.235 4.875 4.640 0.000 0.000 0.303 71 D C 0.672 177.011 176.300 0.065 0.000 1.278 71 D CA -0.560 53.432 54.000 -0.014 0.000 0.852 71 D CB 1.642 42.465 40.800 0.039 0.000 1.375 71 D HN -0.266 nan 8.370 nan 0.000 0.453 72 R N -0.531 120.088 120.500 0.198 0.000 2.159 72 R HA -0.148 4.192 4.340 0.000 0.000 0.237 72 R C 1.236 177.714 176.300 0.296 0.000 1.131 72 R CA 1.458 57.696 56.100 0.230 0.000 0.982 72 R CB -0.150 30.266 30.300 0.194 0.000 0.868 72 R HN 0.455 nan 8.270 nan 0.000 0.453 73 H N -2.035 117.102 119.070 0.110 0.000 2.594 73 H HA 0.313 4.869 4.556 0.000 0.000 0.279 73 H C -0.058 175.351 175.328 0.135 0.000 1.042 73 H CA -0.263 55.870 56.048 0.143 0.000 1.177 73 H CB 0.054 29.890 29.762 0.123 0.000 1.524 73 H HN 0.058 nan 8.280 nan 0.000 0.537 74 I N 0.698 121.130 120.570 -0.230 0.000 2.607 74 I HA 0.538 4.708 4.170 0.000 0.000 0.290 74 I C -0.168 175.772 176.117 -0.294 0.000 1.129 74 I CA -0.946 60.205 61.300 -0.248 0.000 1.042 74 I CB 2.587 40.342 38.000 -0.409 0.000 1.242 74 I HN 0.242 nan 8.210 nan 0.000 0.421 75 G N 3.238 111.875 108.800 -0.271 0.000 2.658 75 G HA2 0.749 4.709 3.960 0.000 0.000 0.292 75 G HA3 0.749 4.709 3.960 0.000 0.000 0.292 75 G C -1.633 173.092 174.900 -0.291 0.000 1.320 75 G CA -0.691 43.972 45.100 -0.729 0.000 0.933 75 G HN 0.863 nan 8.290 nan 0.000 0.476 76 C N -0.733 118.401 119.300 -0.275 0.000 3.171 76 C HA 0.916 5.376 4.460 0.000 0.000 0.336 76 C C -0.304 174.665 174.990 -0.034 0.000 1.198 76 C CA -0.010 58.953 59.018 -0.092 0.000 1.319 76 C CB 0.804 28.480 27.740 -0.108 0.000 1.682 76 C HN 1.701 nan 8.230 nan 0.000 0.497 77 A N 5.344 128.167 122.820 0.004 0.000 2.355 77 A HA 0.937 5.257 4.320 0.000 0.000 0.324 77 A C -0.422 177.161 177.584 -0.001 0.000 1.117 77 A CA -0.519 51.524 52.037 0.010 0.000 0.785 77 A CB 1.308 20.319 19.000 0.017 0.000 1.254 77 A HN 1.698 nan 8.150 nan 0.000 0.453 78 M N 0.223 119.819 119.600 -0.006 0.000 2.716 78 M HA 0.866 5.346 4.480 0.000 0.000 0.307 78 M C -0.547 175.752 176.300 -0.002 0.000 1.223 78 M CA -0.568 54.728 55.300 -0.006 0.000 0.871 78 M CB 2.151 34.739 32.600 -0.020 0.000 1.739 78 M HN 0.642 nan 8.290 nan 0.000 0.475 79 S N 0.199 115.902 115.700 0.006 0.000 2.592 79 S HA 0.801 5.271 4.470 0.000 0.000 0.275 79 S C -0.508 174.103 174.600 0.018 0.000 1.169 79 S CA 0.538 58.742 58.200 0.006 0.000 0.958 79 S CB 1.208 64.406 63.200 -0.003 0.000 1.095 79 S HN 1.684 nan 8.310 nan 0.000 0.471 80 G N 3.186 111.995 108.800 0.016 0.000 2.250 80 G HA2 -0.021 3.939 3.960 0.000 0.000 0.196 80 G HA3 -0.021 3.939 3.960 0.000 0.000 0.196 80 G C -1.329 173.584 174.900 0.021 0.000 1.308 80 G CA -0.570 44.544 45.100 0.023 0.000 1.207 80 G HN 1.002 nan 8.290 nan 0.000 0.505 81 L N 2.691 123.932 121.223 0.029 0.000 2.448 81 L HA 0.217 4.557 4.340 0.000 0.000 0.278 81 L C 2.402 179.286 176.870 0.024 0.000 1.201 81 L CA 0.475 55.332 54.840 0.028 0.000 1.036 81 L CB 0.052 42.135 42.059 0.039 0.000 1.325 81 L HN 0.886 nan 8.230 nan 0.000 0.441 82 T N -1.676 112.886 114.554 0.013 0.000 2.849 82 T HA -0.247 4.103 4.350 0.000 0.000 0.270 82 T C 1.858 176.560 174.700 0.002 0.000 1.066 82 T CA 1.086 63.188 62.100 0.003 0.000 1.130 82 T CB 0.022 68.891 68.868 0.001 0.000 0.864 82 T HN 0.592 nan 8.240 nan 0.000 0.481 83 A N 2.091 124.919 122.820 0.014 0.000 1.972 83 A HA -0.077 4.243 4.320 0.000 0.000 0.219 83 A C 2.053 179.654 177.584 0.029 0.000 1.169 83 A CA 1.609 53.657 52.037 0.018 0.000 0.635 83 A CB -0.754 18.261 19.000 0.024 0.000 0.810 83 A HN 0.465 nan 8.150 nan 0.000 0.446 84 D N -0.184 120.245 120.400 0.048 0.000 2.350 84 D HA 0.075 4.715 4.640 0.000 0.000 0.216 84 D C 1.785 178.076 176.300 -0.016 0.000 0.968 84 D CA 1.061 55.121 54.000 0.101 0.000 0.894 84 D CB -0.098 40.812 40.800 0.183 0.000 0.909 84 D HN 0.464 nan 8.370 nan 0.000 0.520 85 A N 0.210 122.990 122.820 -0.066 0.000 2.178 85 A HA -0.008 4.312 4.320 0.000 0.000 0.211 85 A C 1.988 179.500 177.584 -0.121 0.000 1.157 85 A CA 0.165 52.113 52.037 -0.149 0.000 0.780 85 A CB 0.070 19.006 19.000 -0.106 0.000 0.828 85 A HN -0.058 nan 8.150 nan 0.000 0.476 86 R N 1.058 121.523 120.500 -0.058 0.000 2.083 86 R HA -0.130 4.210 4.340 0.000 0.000 0.237 86 R C 2.465 178.744 176.300 -0.035 0.000 1.137 86 R CA 1.923 58.001 56.100 -0.036 0.000 0.951 86 R CB -1.469 28.827 30.300 -0.007 0.000 0.851 86 R HN 0.682 nan 8.270 nan 0.000 0.434 87 S N 0.145 115.834 115.700 -0.018 0.000 2.447 87 S HA -0.073 4.397 4.470 0.000 0.000 0.233 87 S C 2.102 176.682 174.600 -0.034 0.000 1.006 87 S CA 0.922 59.131 58.200 0.015 0.000 0.957 87 S CB -0.196 63.060 63.200 0.093 0.000 0.773 87 S HN 0.194 nan 8.310 nan 0.000 0.507 88 M N 0.699 120.191 119.600 -0.180 0.000 2.156 88 M HA 0.048 4.528 4.480 0.000 0.000 0.264 88 M C 1.885 178.122 176.300 -0.105 0.000 1.067 88 M CA 1.133 56.283 55.300 -0.250 0.000 1.131 88 M CB -0.434 31.882 32.600 -0.473 0.000 1.368 88 M HN 0.266 nan 8.290 nan 0.000 0.416 89 I N 0.424 120.932 120.570 -0.102 0.000 2.226 89 I HA -0.234 3.936 4.170 0.000 0.000 0.245 89 I C 2.395 178.485 176.117 -0.045 0.000 1.100 89 I CA 1.612 62.864 61.300 -0.080 0.000 1.374 89 I CB -1.408 36.544 38.000 -0.080 0.000 1.057 89 I HN 0.307 nan 8.210 nan 0.000 0.413 90 E N 0.870 121.058 120.200 -0.021 0.000 2.058 90 E HA -0.303 4.047 4.350 0.000 0.000 0.194 90 E C 2.318 178.924 176.600 0.010 0.000 0.997 90 E CA 1.912 58.309 56.400 -0.005 0.000 0.801 90 E CB -0.484 29.223 29.700 0.012 0.000 0.746 90 E HN 0.599 nan 8.360 nan 0.000 0.450 91 H N -0.644 118.394 119.070 -0.053 0.000 2.387 91 H HA 0.008 4.564 4.556 0.000 0.000 0.299 91 H C 1.765 177.054 175.328 -0.064 0.000 1.090 91 H CA 2.079 58.100 56.048 -0.045 0.000 1.332 91 H CB -0.241 29.500 29.762 -0.035 0.000 1.386 91 H HN 0.243 nan 8.280 nan 0.000 0.516 92 A N 0.901 123.744 122.820 0.039 0.000 1.877 92 A HA -0.148 4.172 4.320 0.000 0.000 0.216 92 A C 2.417 179.939 177.584 -0.104 0.000 1.186 92 A CA 1.577 53.591 52.037 -0.039 0.000 0.620 92 A CB -0.479 18.487 19.000 -0.058 0.000 0.822 92 A HN 0.494 nan 8.150 nan 0.000 0.443 93 R N -0.968 119.478 120.500 -0.091 0.000 2.096 93 R HA -0.081 4.259 4.340 0.000 0.000 0.235 93 R C 2.196 178.439 176.300 -0.095 0.000 1.127 93 R CA 1.791 57.840 56.100 -0.086 0.000 0.968 93 R CB -0.631 29.629 30.300 -0.068 0.000 0.861 93 R HN 0.521 nan 8.270 nan 0.000 0.440 94 T N 0.573 115.052 114.554 -0.125 0.000 2.857 94 T HA -0.055 4.295 4.350 0.000 0.000 0.266 94 T C 1.908 176.497 174.700 -0.185 0.000 1.048 94 T CA 1.217 63.228 62.100 -0.148 0.000 1.139 94 T CB -0.126 68.646 68.868 -0.161 0.000 0.874 94 T HN 0.362 nan 8.240 nan 0.000 0.455 95 A N 1.494 124.170 122.820 -0.240 0.000 1.902 95 A HA 0.182 4.502 4.320 0.000 0.000 0.217 95 A C 2.621 180.155 177.584 -0.084 0.000 1.181 95 A CA 1.783 53.700 52.037 -0.199 0.000 0.623 95 A CB -1.086 17.777 19.000 -0.229 0.000 0.818 95 A HN 0.490 nan 8.150 nan 0.000 0.443 96 A N -0.612 122.165 122.820 -0.073 0.000 1.873 96 A HA 0.017 4.337 4.320 0.000 0.000 0.215 96 A C 2.238 179.839 177.584 0.028 0.000 1.186 96 A CA 1.791 53.826 52.037 -0.004 0.000 0.616 96 A CB -0.955 18.035 19.000 -0.017 0.000 0.823 96 A HN 0.385 nan 8.150 nan 0.000 0.442 97 V N -0.341 119.557 119.914 -0.026 0.000 2.358 97 V HA -0.214 3.906 4.120 0.000 0.000 0.246 97 V C 2.736 178.773 176.094 -0.095 0.000 1.047 97 V CA 2.441 64.719 62.300 -0.037 0.000 1.035 97 V CB -1.257 30.534 31.823 -0.053 0.000 0.658 97 V HN 0.593 nan 8.190 nan 0.000 0.452 98 T N -1.163 113.288 114.554 -0.171 0.000 2.720 98 T HA -0.275 4.075 4.350 0.000 0.000 0.268 98 T C 1.851 176.298 174.700 -0.422 0.000 1.037 98 T CA 2.175 64.042 62.100 -0.388 0.000 1.144 98 T CB -0.375 68.241 68.868 -0.420 0.000 0.864 98 T HN 0.711 nan 8.240 nan 0.000 0.444 99 H N 1.513 120.467 119.070 -0.193 0.000 2.352 99 H HA -0.033 4.523 4.556 0.000 0.000 0.299 99 H C 2.413 177.794 175.328 0.088 0.000 1.097 99 H CA 1.839 57.904 56.048 0.028 0.000 1.311 99 H CB -0.209 29.599 29.762 0.078 0.000 1.377 99 H HN 0.252 nan 8.280 nan 0.000 0.504 100 N N 0.149 118.928 118.700 0.132 0.000 2.120 100 N HA -0.156 4.584 4.740 0.000 0.000 0.188 100 N C 2.065 177.580 175.510 0.008 0.000 1.024 100 N CA 1.264 54.373 53.050 0.099 0.000 0.852 100 N CB -0.170 38.365 38.487 0.079 0.000 1.003 100 N HN 0.408 nan 8.380 nan 0.000 0.424 101 L N 0.758 121.936 121.223 -0.074 0.000 2.046 101 L HA -0.126 4.214 4.340 0.000 0.000 0.208 101 L C 1.823 178.703 176.870 0.018 0.000 1.077 101 L CA 1.564 56.369 54.840 -0.059 0.000 0.747 101 L CB -1.016 40.969 42.059 -0.123 0.000 0.896 101 L HN 0.163 nan 8.230 nan 0.000 0.432 102 Y N -1.637 118.528 120.300 -0.225 0.000 2.337 102 Y HA -0.070 4.480 4.550 0.000 0.000 0.293 102 Y C 1.607 177.113 175.900 -0.656 0.000 1.123 102 Y CA 0.687 58.496 58.100 -0.485 0.000 1.201 102 Y CB -0.708 37.333 38.460 -0.698 0.000 1.011 102 Y HN 0.277 nan 8.280 nan 0.000 0.545 103 Y N -1.089 119.173 120.300 -0.063 0.000 2.527 103 Y HA 0.212 4.762 4.550 0.000 0.000 0.247 103 Y C 0.356 176.238 175.900 -0.031 0.000 1.138 103 Y CA -0.467 57.577 58.100 -0.094 0.000 1.228 103 Y CB 0.484 38.801 38.460 -0.239 0.000 1.252 103 Y HN -0.068 nan 8.280 nan 0.000 0.531 104 D N 2.234 122.694 120.400 0.101 0.000 2.708 104 D HA -0.216 4.424 4.640 0.000 0.000 0.236 104 D C -0.183 176.172 176.300 0.091 0.000 1.146 104 D CA 1.681 55.727 54.000 0.076 0.000 0.662 104 D CB -0.689 40.145 40.800 0.056 0.000 1.059 104 D HN 0.749 nan 8.370 nan 0.000 0.428 105 E N -1.780 118.497 120.200 0.128 0.000 2.442 105 E HA 0.488 4.838 4.350 0.000 0.000 0.278 105 E C -1.396 175.285 176.600 0.135 0.000 1.082 105 E CA -1.101 55.366 56.400 0.110 0.000 0.861 105 E CB 0.487 30.263 29.700 0.126 0.000 1.462 105 E HN -0.113 nan 8.360 nan 0.000 0.458 106 D N 0.859 121.265 120.400 0.010 0.000 2.264 106 D HA 0.307 4.947 4.640 0.000 0.000 0.249 106 D C -0.417 175.851 176.300 -0.053 0.000 1.070 106 D CA -0.325 53.606 54.000 -0.114 0.000 0.912 106 D CB 1.190 41.677 40.800 -0.521 0.000 1.193 106 D HN 0.425 nan 8.370 nan 0.000 0.427 107 I N 1.709 122.251 120.570 -0.047 0.000 2.441 107 I HA 0.053 4.223 4.170 0.000 0.000 0.287 107 I C 0.239 176.296 176.117 -0.100 0.000 1.049 107 I CA -0.383 60.678 61.300 -0.397 0.000 1.381 107 I CB 0.238 38.030 38.000 -0.346 0.000 1.409 107 I HN 0.187 nan 8.210 nan 0.000 0.523 108 N N 4.721 123.299 118.700 -0.203 0.000 2.454 108 N HA -0.010 4.730 4.740 0.000 0.000 0.254 108 N C 1.199 176.659 175.510 -0.084 0.000 1.228 108 N CA -0.440 52.556 53.050 -0.089 0.000 0.900 108 N CB 1.333 39.757 38.487 -0.104 0.000 1.089 108 N HN 0.475 nan 8.380 nan 0.000 0.449 109 V N 1.792 121.698 119.914 -0.013 0.000 2.324 109 V HA -0.265 3.855 4.120 0.000 0.000 0.250 109 V C 2.225 178.199 176.094 -0.200 0.000 1.060 109 V CA 1.673 63.958 62.300 -0.025 0.000 1.042 109 V CB -0.545 31.383 31.823 0.174 0.000 0.650 109 V HN 0.783 nan 8.190 nan 0.000 0.450 110 E N 0.161 120.246 120.200 -0.193 0.000 2.072 110 E HA -0.177 4.173 4.350 0.000 0.000 0.191 110 E C 2.423 178.749 176.600 -0.456 0.000 0.985 110 E CA 1.533 57.638 56.400 -0.491 0.000 0.801 110 E CB -0.034 29.598 29.700 -0.113 0.000 0.750 110 E HN 0.620 nan 8.360 nan 0.000 0.452 111 S N 1.445 116.984 115.700 -0.268 0.000 2.356 111 S HA -0.134 4.336 4.470 0.000 0.000 0.223 111 S C 1.856 176.300 174.600 -0.261 0.000 1.032 111 S CA 0.765 58.827 58.200 -0.229 0.000 1.005 111 S CB -0.337 62.746 63.200 -0.194 0.000 0.867 111 S HN 0.322 nan 8.310 nan 0.000 0.449 112 L N 1.884 122.950 121.223 -0.263 0.000 2.042 112 L HA -0.135 4.205 4.340 0.000 0.000 0.210 112 L C 2.062 178.752 176.870 -0.300 0.000 1.076 112 L CA 2.020 56.722 54.840 -0.230 0.000 0.749 112 L CB -1.915 40.018 42.059 -0.210 0.000 0.893 112 L HN 0.295 nan 8.230 nan 0.000 0.432 113 T N -0.191 114.071 114.554 -0.486 0.000 2.708 113 T HA -0.233 4.117 4.350 0.000 0.000 0.266 113 T C 1.731 175.966 174.700 -0.774 0.000 1.037 113 T CA 1.731 63.426 62.100 -0.676 0.000 1.146 113 T CB -0.131 68.081 68.868 -1.094 0.000 0.865 113 T HN 0.326 nan 8.240 nan 0.000 0.435 114 Q N 1.249 120.541 119.800 -0.846 0.000 2.135 114 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 114 Q C 2.396 178.256 176.000 -0.234 0.000 0.981 114 Q CA 1.955 57.421 55.803 -0.562 0.000 0.856 114 Q CB -0.785 27.780 28.738 -0.288 0.000 0.902 114 Q HN 0.443 nan 8.270 nan 0.000 0.425 115 S N -1.503 114.098 115.700 -0.166 0.000 2.356 115 S HA -0.100 4.370 4.470 0.000 0.000 0.223 115 S C 1.831 176.433 174.600 0.004 0.000 1.032 115 S CA 1.305 59.513 58.200 0.013 0.000 1.005 115 S CB -0.385 62.864 63.200 0.082 0.000 0.867 115 S HN 0.305 nan 8.310 nan 0.000 0.449 116 V N 1.106 120.972 119.914 -0.081 0.000 2.343 116 V HA -0.191 3.929 4.120 0.000 0.000 0.247 116 V C 2.613 178.622 176.094 -0.141 0.000 1.051 116 V CA 1.837 64.049 62.300 -0.147 0.000 1.036 116 V CB -1.018 30.718 31.823 -0.146 0.000 0.654 116 V HN 0.665 nan 8.190 nan 0.000 0.451 117 C N 0.103 119.327 119.300 -0.126 0.000 2.437 117 C HA -0.103 4.357 4.460 0.000 0.000 0.283 117 C C 2.321 177.326 174.990 0.025 0.000 1.424 117 C CA 0.497 59.506 59.018 -0.015 0.000 1.782 117 C CB -1.217 26.552 27.740 0.049 0.000 1.833 117 C HN 0.581 nan 8.230 nan 0.000 0.532 118 D N 0.830 121.220 120.400 -0.016 0.000 2.264 118 D HA -0.030 4.610 4.640 0.000 0.000 0.208 118 D C 2.010 178.313 176.300 0.005 0.000 0.966 118 D CA 0.858 54.862 54.000 0.006 0.000 0.864 118 D CB -0.183 40.623 40.800 0.010 0.000 0.933 118 D HN 0.476 nan 8.370 nan 0.000 0.499 119 L N 0.301 121.513 121.223 -0.018 0.000 2.131 119 L HA -0.012 4.328 4.340 0.000 0.000 0.206 119 L C 2.533 179.511 176.870 0.180 0.000 1.087 119 L CA 0.628 55.503 54.840 0.059 0.000 0.767 119 L CB -0.565 41.546 42.059 0.086 0.000 0.917 119 L HN -0.058 nan 8.230 nan 0.000 0.441 120 A N 1.128 124.094 122.820 0.243 0.000 1.883 120 A HA -0.280 4.040 4.320 0.000 0.000 0.222 120 A C 2.046 179.768 177.584 0.230 0.000 1.339 120 A CA 2.167 54.364 52.037 0.266 0.000 0.692 120 A CB -1.126 17.998 19.000 0.207 0.000 0.845 120 A HN 0.425 nan 8.150 nan 0.000 0.467 121 L N -0.832 120.493 121.223 0.170 0.000 2.627 121 L HA 0.050 4.390 4.340 0.000 0.000 0.233 121 L C 0.948 177.731 176.870 -0.146 0.000 1.144 121 L CA -0.093 54.810 54.840 0.105 0.000 0.892 121 L CB -0.254 41.793 42.059 -0.021 0.000 1.039 121 L HN 0.300 nan 8.230 nan 0.000 0.442 122 R N 1.285 121.778 120.500 -0.011 0.000 4.860 122 R HA 0.153 4.493 4.340 0.000 0.000 0.191 122 R C -0.570 175.707 176.300 -0.039 0.000 1.936 122 R CA -0.004 56.051 56.100 -0.074 0.000 1.609 122 R CB -0.497 29.789 30.300 -0.024 0.000 1.392 122 R HN 0.145 nan 8.270 nan 0.000 0.844 126 R N 2.227 122.699 120.500 -0.046 0.000 2.853 126 R HA 0.145 4.485 4.340 0.000 0.000 0.238 126 R C -0.287 175.990 176.300 -0.038 0.000 1.538 126 R CA -0.445 55.621 56.100 -0.056 0.000 1.166 126 R CB -0.220 30.011 30.300 -0.115 0.000 1.201 126 R HN 0.106 nan 8.270 nan 0.000 0.606 127 L N 4.295 125.508 121.223 -0.017 0.000 2.302 127 L HA 0.408 4.748 4.340 0.000 0.000 0.285 127 L C -0.729 176.139 176.870 -0.003 0.000 1.090 127 L CA -0.115 54.721 54.840 -0.007 0.000 0.866 127 L CB 0.383 42.442 42.059 -0.000 0.000 1.244 127 L HN 0.743 nan 8.230 nan 0.000 0.435 128 M N 2.645 122.245 119.600 0.001 0.000 2.342 128 M HA 0.110 4.590 4.480 0.000 0.000 0.260 128 M C 0.504 176.818 176.300 0.023 0.000 1.023 128 M CA -0.029 55.264 55.300 -0.013 0.000 0.919 128 M CB 1.893 34.459 32.600 -0.056 0.000 2.048 128 M HN 0.539 nan 8.290 nan 0.000 0.479 129 S N 3.962 119.662 115.700 0.000 0.000 2.447 129 S HA 0.048 4.518 4.470 0.000 0.000 0.233 129 S C 0.509 175.113 174.600 0.008 0.000 1.006 129 S CA 0.776 58.985 58.200 0.015 0.000 0.957 129 S CB -0.098 63.100 63.200 -0.003 0.000 0.773 129 S HN 0.804 nan 8.310 nan 0.000 0.507 130 R N -0.863 119.585 120.500 -0.087 0.000 2.752 130 R HA 0.664 5.004 4.340 0.000 0.000 0.271 130 R C -3.683 172.299 176.300 -0.529 0.000 1.026 130 R CA -2.170 53.769 56.100 -0.268 0.000 0.901 130 R CB -0.031 30.155 30.300 -0.190 0.000 1.243 130 R HN -0.046 nan 8.270 nan 0.000 0.463 131 P HA 0.142 nan 4.420 nan 0.000 0.273 131 P C -0.885 176.154 177.300 -0.435 0.000 1.250 131 P CA -0.280 62.326 63.100 -0.823 0.000 0.793 131 P CB 0.293 31.502 31.700 -0.818 0.000 1.011 132 F N -0.399 119.467 119.950 -0.141 0.000 2.459 132 F HA 0.333 4.860 4.527 0.000 0.000 0.346 132 F C 1.811 177.571 175.800 -0.067 0.000 1.128 132 F CA 0.216 58.171 58.000 -0.075 0.000 1.268 132 F CB 0.288 39.262 39.000 -0.042 0.000 1.161 132 F HN 0.287 nan 8.300 nan 0.000 0.583 133 G N 1.919 110.816 108.800 0.162 0.000 4.125 133 G HA2 0.416 4.376 3.960 0.000 0.000 0.301 133 G HA3 0.416 4.376 3.960 0.000 0.000 0.301 133 G C -1.210 173.740 174.900 0.083 0.000 1.273 133 G CA -0.098 45.053 45.100 0.085 0.000 1.095 133 G HN 0.497 nan 8.290 nan 0.000 0.582 134 V N -0.408 119.564 119.914 0.097 0.000 2.969 134 V HA 0.822 4.942 4.120 0.000 0.000 0.304 134 V C -1.017 175.111 176.094 0.057 0.000 1.192 134 V CA -0.499 61.834 62.300 0.056 0.000 0.962 134 V CB 1.962 33.795 31.823 0.017 0.000 1.045 134 V HN 0.536 nan 8.190 nan 0.000 0.428 135 A N 6.169 129.033 122.820 0.073 0.000 2.311 135 A HA 0.986 5.306 4.320 0.000 0.000 0.334 135 A C -1.202 176.438 177.584 0.094 0.000 1.139 135 A CA -0.697 51.411 52.037 0.118 0.000 0.830 135 A CB 1.342 20.493 19.000 0.253 0.000 1.234 135 A HN 0.931 nan 8.150 nan 0.000 0.483 136 L N 0.551 121.847 121.223 0.122 0.000 2.371 136 L HA 0.527 4.867 4.340 0.000 0.000 0.262 136 L C -1.077 175.888 176.870 0.158 0.000 1.006 136 L CA -0.480 54.409 54.840 0.082 0.000 0.818 136 L CB 2.033 44.094 42.059 0.003 0.000 1.354 136 L HN 0.556 nan 8.230 nan 0.000 0.415 137 L N 3.357 124.637 121.223 0.094 0.000 2.294 137 L HA 0.467 4.807 4.340 0.000 0.000 0.283 137 L C -1.011 175.916 176.870 0.094 0.000 1.015 137 L CA -0.525 54.379 54.840 0.108 0.000 0.831 137 L CB 1.639 43.720 42.059 0.036 0.000 1.217 137 L HN 0.377 nan 8.230 nan 0.000 0.420 138 I N 3.453 124.112 120.570 0.149 0.000 2.321 138 I HA 0.549 4.719 4.170 0.000 0.000 0.291 138 I C 0.324 176.552 176.117 0.186 0.000 0.998 138 I CA 0.063 61.433 61.300 0.117 0.000 1.227 138 I CB 1.663 39.712 38.000 0.083 0.000 1.368 138 I HN 0.542 nan 8.210 nan 0.000 0.466 139 A N 4.221 127.117 122.820 0.127 0.000 2.386 139 A HA 1.005 5.325 4.320 0.000 0.000 0.311 139 A C -0.100 177.582 177.584 0.163 0.000 1.068 139 A CA -0.115 52.020 52.037 0.163 0.000 0.743 139 A CB 1.504 20.596 19.000 0.153 0.000 1.258 139 A HN 0.857 nan 8.150 nan 0.000 0.429 140 G N 0.246 109.174 108.800 0.213 0.000 2.490 140 G HA2 0.544 4.504 3.960 0.000 0.000 0.308 140 G HA3 0.544 4.504 3.960 0.000 0.000 0.308 140 G C -1.762 173.320 174.900 0.304 0.000 1.286 140 G CA -0.381 44.851 45.100 0.220 0.000 0.825 140 G HN 1.159 nan 8.290 nan 0.000 0.479 141 H N 0.228 119.392 119.070 0.157 0.000 2.930 141 H HA 0.637 5.193 4.556 0.000 0.000 0.371 141 H C -1.777 173.593 175.328 0.069 0.000 1.169 141 H CA -0.096 55.959 56.048 0.012 0.000 1.157 141 H CB 2.686 32.321 29.762 -0.211 0.000 1.789 141 H HN 0.801 nan 8.280 nan 0.000 0.547 142 D N 1.615 121.561 120.400 -0.758 0.000 2.654 142 D HA 0.329 4.969 4.640 0.000 0.000 0.231 142 D C 0.405 176.366 176.300 -0.565 0.000 1.239 142 D CA -0.174 53.577 54.000 -0.415 0.000 0.790 142 D CB 0.923 41.653 40.800 -0.117 0.000 1.480 142 D HN 0.481 nan 8.370 nan 0.000 0.442 143 A N 0.926 123.601 122.820 -0.241 0.000 1.986 143 A HA -0.179 4.141 4.320 0.000 0.000 0.220 143 A C 1.226 178.741 177.584 -0.114 0.000 1.171 143 A CA 1.559 53.519 52.037 -0.129 0.000 0.640 143 A CB -0.654 18.322 19.000 -0.040 0.000 0.811 143 A HN 0.668 nan 8.150 nan 0.000 0.451 144 D N -0.874 119.459 120.400 -0.111 0.000 2.349 144 D HA 0.212 4.852 4.640 0.000 0.000 0.224 144 D C 0.955 177.219 176.300 -0.060 0.000 1.029 144 D CA 0.916 54.877 54.000 -0.065 0.000 0.879 144 D CB 0.335 41.109 40.800 -0.044 0.000 0.906 144 D HN 0.489 nan 8.370 nan 0.000 0.528 145 G N -0.324 108.324 108.800 -0.254 0.000 2.896 145 G HA2 0.276 4.236 3.960 0.000 0.000 0.247 145 G HA3 0.276 4.236 3.960 0.000 0.000 0.247 145 G C -1.433 173.313 174.900 -0.256 0.000 1.187 145 G CA -0.752 44.139 45.100 -0.348 0.000 0.837 145 G HN -0.043 nan 8.290 nan 0.000 0.559 146 Y N 1.372 121.799 120.300 0.212 0.000 2.442 146 Y HA 0.498 5.048 4.550 0.000 0.000 0.330 146 Y C 0.892 176.844 175.900 0.086 0.000 1.129 146 Y CA 0.496 58.715 58.100 0.197 0.000 1.365 146 Y CB 0.770 39.351 38.460 0.202 0.000 1.233 146 Y HN 0.264 nan 8.280 nan 0.000 0.529 147 Q N 2.285 122.219 119.800 0.223 0.000 2.416 147 Q HA 0.648 4.988 4.340 0.000 0.000 0.281 147 Q C -1.916 174.087 176.000 0.004 0.000 1.067 147 Q CA -1.185 54.636 55.803 0.030 0.000 0.809 147 Q CB 3.035 31.783 28.738 0.017 0.000 1.418 147 Q HN 0.554 nan 8.270 nan 0.000 0.411 148 L N 1.584 122.689 121.223 -0.196 0.000 2.409 148 L HA 0.688 5.028 4.340 0.000 0.000 0.272 148 L C -2.028 174.701 176.870 -0.235 0.000 0.980 148 L CA -0.158 54.635 54.840 -0.079 0.000 0.826 148 L CB 1.194 43.246 42.059 -0.013 0.000 1.268 148 L HN 0.550 nan 8.230 nan 0.000 0.407 149 F N 3.066 123.129 119.950 0.188 0.000 2.563 149 F HA 0.447 4.974 4.527 0.000 0.000 0.316 149 F C -0.342 175.642 175.800 0.306 0.000 1.076 149 F CA -0.532 57.633 58.000 0.275 0.000 0.921 149 F CB 1.760 40.884 39.000 0.207 0.000 1.209 149 F HN 0.509 nan 8.300 nan 0.000 0.462 150 H N 1.861 121.229 119.070 0.495 0.000 2.595 150 H HA 0.741 5.297 4.556 0.000 0.000 0.313 150 H C -1.360 174.179 175.328 0.352 0.000 1.023 150 H CA -0.821 55.415 56.048 0.313 0.000 1.218 150 H CB 1.018 30.924 29.762 0.240 0.000 1.403 150 H HN 0.791 nan 8.280 nan 0.000 0.477 151 A N 5.553 128.472 122.820 0.165 0.000 2.260 151 A HA 0.312 4.632 4.320 0.000 0.000 0.314 151 A C -0.334 177.201 177.584 -0.081 0.000 1.257 151 A CA -0.691 51.376 52.037 0.051 0.000 0.871 151 A CB 0.635 19.654 19.000 0.032 0.000 1.166 151 A HN 0.866 nan 8.150 nan 0.000 0.522 152 E N 2.790 122.922 120.200 -0.113 0.000 2.232 152 E HA 0.325 4.675 4.350 0.000 0.000 0.264 152 E C -2.035 174.597 176.600 0.053 0.000 0.973 152 E CA -1.957 54.403 56.400 -0.066 0.000 0.849 152 E CB 1.150 30.788 29.700 -0.102 0.000 1.198 152 E HN 0.337 nan 8.360 nan 0.000 0.407 153 P HA -0.120 nan 4.420 nan 0.000 0.236 153 P C 0.900 178.268 177.300 0.112 0.000 1.172 153 P CA 0.885 64.067 63.100 0.138 0.000 0.759 153 P CB 0.127 31.885 31.700 0.097 0.000 0.843 154 S N -2.164 113.591 115.700 0.092 0.000 2.470 154 S HA 0.193 4.663 4.470 0.000 0.000 0.225 154 S C 1.825 176.493 174.600 0.114 0.000 1.006 154 S CA 0.832 59.091 58.200 0.098 0.000 0.934 154 S CB -0.934 62.311 63.200 0.076 0.000 0.778 154 S HN 0.260 nan 8.310 nan 0.000 0.517 155 G N 1.032 109.903 108.800 0.119 0.000 2.238 155 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 155 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 155 G C 0.293 175.282 174.900 0.148 0.000 0.996 155 G CA 0.138 45.315 45.100 0.128 0.000 0.632 155 G HN 1.199 nan 8.290 nan 0.000 0.503 156 T N -0.274 114.341 114.554 0.101 0.000 2.913 156 T HA 0.716 5.066 4.350 0.000 0.000 0.287 156 T C -0.190 174.589 174.700 0.131 0.000 1.008 156 T CA 0.029 62.152 62.100 0.039 0.000 1.067 156 T CB 1.584 70.436 68.868 -0.026 0.000 0.996 156 T HN 1.485 nan 8.240 nan 0.000 0.513 157 F N -0.327 119.601 119.950 -0.037 0.000 2.581 157 F HA 0.753 5.280 4.527 0.000 0.000 0.311 157 F C -1.780 174.078 175.800 0.098 0.000 1.113 157 F CA -1.780 56.253 58.000 0.056 0.000 0.935 157 F CB 1.112 40.123 39.000 0.019 0.000 1.232 157 F HN 0.543 nan 8.300 nan 0.000 0.445 158 Y N 1.802 122.288 120.300 0.309 0.000 2.485 158 Y HA 0.574 5.124 4.550 0.000 0.000 0.345 158 Y C -0.119 175.980 175.900 0.332 0.000 0.998 158 Y CA -0.967 57.241 58.100 0.179 0.000 1.059 158 Y CB 2.019 40.538 38.460 0.099 0.000 1.234 158 Y HN 0.759 nan 8.280 nan 0.000 0.461 159 R N 2.494 123.127 120.500 0.221 0.000 2.368 159 R HA 0.447 4.787 4.340 0.000 0.000 0.302 159 R C -1.876 174.308 176.300 -0.193 0.000 1.002 159 R CA -0.271 55.759 56.100 -0.116 0.000 0.929 159 R CB 0.579 30.715 30.300 -0.272 0.000 1.073 159 R HN 0.713 nan 8.270 nan 0.000 0.464 160 Y N 1.400 121.599 120.300 -0.169 0.000 2.570 160 Y HA 0.251 4.801 4.550 0.000 0.000 0.345 160 Y C 0.726 176.449 175.900 -0.295 0.000 1.014 160 Y CA -0.706 57.279 58.100 -0.192 0.000 1.063 160 Y CB 2.341 40.715 38.460 -0.144 0.000 1.272 160 Y HN 0.663 nan 8.280 nan 0.000 0.477 161 N N 0.616 119.135 118.700 -0.301 0.000 2.368 161 N HA 0.335 5.075 4.740 0.000 0.000 0.176 161 N C -0.572 174.642 175.510 -0.494 0.000 1.021 161 N CA 0.627 53.296 53.050 -0.635 0.000 0.888 161 N CB 0.413 37.923 38.487 -1.627 0.000 0.995 161 N HN 0.565 nan 8.380 nan 0.000 0.437 162 A N 0.314 122.944 122.820 -0.317 0.000 2.589 162 A HA 0.705 5.025 4.320 0.000 0.000 0.296 162 A C -1.504 175.989 177.584 -0.151 0.000 1.062 162 A CA -0.512 51.428 52.037 -0.162 0.000 0.686 162 A CB 1.789 20.719 19.000 -0.116 0.000 1.282 162 A HN 0.001 nan 8.150 nan 0.000 0.404 163 K N 0.152 120.423 120.400 -0.214 0.000 2.572 163 K HA 0.749 5.069 4.320 0.000 0.000 0.263 163 K C -1.465 174.947 176.600 -0.313 0.000 0.932 163 K CA 0.500 56.535 56.287 -0.419 0.000 0.838 163 K CB 1.945 33.965 32.500 -0.800 0.000 1.366 163 K HN 1.835 nan 8.250 nan 0.000 0.425 164 A N 4.328 126.955 122.820 -0.322 0.000 2.371 164 A HA 0.850 5.170 4.320 0.000 0.000 0.311 164 A C -0.831 176.591 177.584 -0.271 0.000 1.068 164 A CA -0.776 51.124 52.037 -0.229 0.000 0.744 164 A CB 0.339 19.253 19.000 -0.145 0.000 1.239 164 A HN 0.768 nan 8.150 nan 0.000 0.435 165 I N -0.781 119.659 120.570 -0.217 0.000 2.828 165 I HA 0.973 5.143 4.170 0.000 0.000 0.302 165 I C 0.227 176.287 176.117 -0.095 0.000 1.101 165 I CA -0.426 60.761 61.300 -0.188 0.000 1.031 165 I CB 2.220 40.094 38.000 -0.211 0.000 1.231 165 I HN 1.661 nan 8.210 nan 0.000 0.427 166 G N 2.886 111.652 108.800 -0.057 0.000 2.434 166 G HA2 -0.128 3.832 3.960 0.000 0.000 0.671 166 G HA3 -0.128 3.832 3.960 0.000 0.000 0.671 166 G C 0.316 175.200 174.900 -0.026 0.000 1.280 166 G CA -0.005 45.076 45.100 -0.031 0.000 0.975 166 G HN 1.423 nan 8.290 nan 0.000 0.510 167 S N -1.089 114.601 115.700 -0.017 0.000 2.372 167 S HA 0.018 4.488 4.470 0.000 0.000 0.227 167 S C 2.157 176.746 174.600 -0.018 0.000 1.044 167 S CA 2.374 60.567 58.200 -0.013 0.000 1.050 167 S CB -0.490 62.704 63.200 -0.009 0.000 0.901 167 S HN 2.288 nan 8.310 nan 0.000 0.447 168 G N 0.882 109.668 108.800 -0.024 0.000 3.591 168 G HA2 0.382 4.342 3.960 0.000 0.000 0.282 168 G HA3 0.382 4.342 3.960 0.000 0.000 0.282 168 G C 1.074 175.952 174.900 -0.037 0.000 1.238 168 G CA 0.269 45.353 45.100 -0.025 0.000 0.993 168 G HN 0.649 nan 8.290 nan 0.000 0.542 169 S N 1.075 116.748 115.700 -0.046 0.000 2.371 169 S HA -0.148 4.322 4.470 0.000 0.000 0.224 169 S C 2.091 176.656 174.600 -0.058 0.000 1.029 169 S CA 1.293 59.452 58.200 -0.068 0.000 0.978 169 S CB -0.169 62.977 63.200 -0.089 0.000 0.833 169 S HN 0.483 nan 8.310 nan 0.000 0.466 170 E N 2.592 122.769 120.200 -0.038 0.000 2.077 170 E HA -0.088 4.262 4.350 0.000 0.000 0.193 170 E C 2.143 178.728 176.600 -0.024 0.000 0.989 170 E CA 1.587 57.970 56.400 -0.028 0.000 0.800 170 E CB -1.470 28.220 29.700 -0.016 0.000 0.746 170 E HN 0.553 nan 8.360 nan 0.000 0.452 171 G N 1.574 110.361 108.800 -0.021 0.000 2.434 171 G HA2 -0.147 3.813 3.960 0.000 0.000 0.214 171 G HA3 -0.147 3.813 3.960 0.000 0.000 0.214 171 G C 1.897 176.786 174.900 -0.019 0.000 1.202 171 G CA 1.829 46.919 45.100 -0.016 0.000 0.788 171 G HN 0.509 nan 8.290 nan 0.000 0.539 172 A N 0.060 122.864 122.820 -0.027 0.000 1.940 172 A HA -0.146 4.174 4.320 0.000 0.000 0.219 172 A C 2.323 179.887 177.584 -0.033 0.000 1.176 172 A CA 2.407 54.426 52.037 -0.030 0.000 0.631 172 A CB -0.464 18.511 19.000 -0.042 0.000 0.814 172 A HN 0.428 nan 8.150 nan 0.000 0.446 173 Q N -0.261 119.511 119.800 -0.047 0.000 2.079 173 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 173 Q C 2.082 178.072 176.000 -0.017 0.000 0.974 173 Q CA 2.014 57.787 55.803 -0.050 0.000 0.840 173 Q CB -0.623 28.074 28.738 -0.068 0.000 0.898 173 Q HN 0.566 nan 8.270 nan 0.000 0.430 174 A N 0.002 122.816 122.820 -0.011 0.000 1.908 174 A HA -0.222 4.098 4.320 0.000 0.000 0.218 174 A C 2.041 179.633 177.584 0.014 0.000 1.181 174 A CA 1.833 53.872 52.037 0.003 0.000 0.627 174 A CB -0.708 18.293 19.000 0.001 0.000 0.818 174 A HN 0.431 nan 8.150 nan 0.000 0.445 175 E N 0.113 120.319 120.200 0.010 0.000 2.031 175 E HA -0.120 4.230 4.350 0.000 0.000 0.193 175 E C 1.904 178.528 176.600 0.039 0.000 0.994 175 E CA 1.227 57.638 56.400 0.019 0.000 0.800 175 E CB -0.413 29.294 29.700 0.010 0.000 0.752 175 E HN 0.591 nan 8.360 nan 0.000 0.447 176 L N 0.091 121.336 121.223 0.037 0.000 2.127 176 L HA -0.199 4.141 4.340 0.000 0.000 0.211 176 L C 2.373 179.311 176.870 0.113 0.000 1.089 176 L CA 0.481 55.364 54.840 0.073 0.000 0.757 176 L CB -0.485 41.593 42.059 0.032 0.000 0.899 176 L HN 0.270 nan 8.230 nan 0.000 0.434 177 L N 0.331 121.599 121.223 0.074 0.000 2.012 177 L HA -0.226 4.114 4.340 0.000 0.000 0.210 177 L C 2.235 179.173 176.870 0.112 0.000 1.073 177 L CA 1.952 56.844 54.840 0.086 0.000 0.748 177 L CB -1.114 40.975 42.059 0.049 0.000 0.891 177 L HN 0.446 nan 8.230 nan 0.000 0.431 178 N N -0.668 118.080 118.700 0.081 0.000 2.376 178 N HA -0.088 4.652 4.740 0.000 0.000 0.177 178 N C 1.503 177.055 175.510 0.071 0.000 1.024 178 N CA 0.523 53.614 53.050 0.068 0.000 0.893 178 N CB 0.145 38.656 38.487 0.041 0.000 0.980 178 N HN 0.390 nan 8.380 nan 0.000 0.439 179 E N -0.442 119.811 120.200 0.088 0.000 2.318 179 E HA -0.025 4.325 4.350 0.000 0.000 0.193 179 E C 0.562 177.212 176.600 0.084 0.000 0.998 179 E CA -0.049 56.392 56.400 0.069 0.000 0.859 179 E CB 0.248 29.985 29.700 0.062 0.000 0.812 179 E HN 0.330 nan 8.360 nan 0.000 0.492 185 T N -1.171 113.337 114.554 -0.077 0.000 2.927 185 T HA 0.376 4.726 4.350 0.000 0.000 0.281 185 T C 0.769 175.442 174.700 -0.045 0.000 0.998 185 T CA -0.652 61.415 62.100 -0.054 0.000 1.019 185 T CB 1.537 70.379 68.868 -0.044 0.000 1.061 185 T HN 0.488 nan 8.240 nan 0.000 0.518 186 L N 0.965 122.161 121.223 -0.045 0.000 2.079 186 L HA 0.006 4.346 4.340 0.000 0.000 0.210 186 L C 2.568 179.435 176.870 -0.004 0.000 1.081 186 L CA 1.830 56.649 54.840 -0.034 0.000 0.752 186 L CB -0.795 41.240 42.059 -0.040 0.000 0.896 186 L HN 0.728 nan 8.230 nan 0.000 0.433 187 K N -0.523 119.872 120.400 -0.008 0.000 2.097 187 K HA -0.165 4.155 4.320 0.000 0.000 0.205 187 K C 1.962 178.562 176.600 0.000 0.000 1.050 187 K CA 1.678 57.965 56.287 0.001 0.000 0.938 187 K CB -0.084 32.409 32.500 -0.011 0.000 0.718 187 K HN 0.530 nan 8.250 nan 0.000 0.442 188 E N 0.453 120.644 120.200 -0.015 0.000 2.077 188 E HA -0.173 4.177 4.350 0.000 0.000 0.193 188 E C 2.036 178.632 176.600 -0.007 0.000 0.989 188 E CA 1.016 57.404 56.400 -0.020 0.000 0.800 188 E CB -0.096 29.578 29.700 -0.043 0.000 0.746 188 E HN 0.278 nan 8.360 nan 0.000 0.452 189 A N 1.665 124.484 122.820 -0.002 0.000 1.883 189 A HA -0.268 4.052 4.320 0.000 0.000 0.217 189 A C 1.956 179.553 177.584 0.021 0.000 1.186 189 A CA 1.668 53.717 52.037 0.019 0.000 0.624 189 A CB -0.498 18.516 19.000 0.024 0.000 0.822 189 A HN 0.185 nan 8.150 nan 0.000 0.444 190 E N -0.536 119.680 120.200 0.027 0.000 2.023 190 E HA -0.212 4.138 4.350 0.000 0.000 0.196 190 E C 1.891 178.510 176.600 0.031 0.000 1.003 190 E CA 1.301 57.726 56.400 0.042 0.000 0.809 190 E CB -0.327 29.433 29.700 0.100 0.000 0.755 190 E HN 0.383 nan 8.360 nan 0.000 0.449 191 L N 0.621 121.859 121.223 0.025 0.000 2.042 191 L HA -0.176 4.164 4.340 0.000 0.000 0.210 191 L C 2.341 179.218 176.870 0.012 0.000 1.076 191 L CA 1.253 56.102 54.840 0.016 0.000 0.749 191 L CB -0.988 41.076 42.059 0.008 0.000 0.893 191 L HN 0.204 nan 8.230 nan 0.000 0.432 192 L N -1.074 120.156 121.223 0.012 0.000 2.017 192 L HA -0.159 4.181 4.340 0.000 0.000 0.208 192 L C 2.497 179.376 176.870 0.014 0.000 1.073 192 L CA 1.497 56.346 54.840 0.016 0.000 0.745 192 L CB -0.663 41.411 42.059 0.025 0.000 0.894 192 L HN 0.030 nan 8.230 nan 0.000 0.432 193 V N -0.961 118.960 119.914 0.011 0.000 2.343 193 V HA -0.256 3.864 4.120 0.000 0.000 0.247 193 V C 2.493 178.584 176.094 -0.005 0.000 1.051 193 V CA 1.259 63.559 62.300 -0.001 0.000 1.036 193 V CB -0.535 31.279 31.823 -0.015 0.000 0.654 193 V HN 0.336 nan 8.190 nan 0.000 0.451 194 L N 0.207 121.430 121.223 0.001 0.000 2.046 194 L HA -0.173 4.167 4.340 0.000 0.000 0.208 194 L C 2.400 179.271 176.870 0.002 0.000 1.077 194 L CA 1.963 56.805 54.840 0.003 0.000 0.747 194 L CB -1.011 41.056 42.059 0.013 0.000 0.896 194 L HN 0.342 nan 8.230 nan 0.000 0.432 195 K N -0.309 120.093 120.400 0.003 0.000 2.001 195 K HA -0.143 4.177 4.320 0.000 0.000 0.208 195 K C 2.023 178.623 176.600 0.000 0.000 1.048 195 K CA 1.458 57.747 56.287 0.002 0.000 0.932 195 K CB -0.078 32.424 32.500 0.004 0.000 0.715 195 K HN 0.257 nan 8.250 nan 0.000 0.437 196 I N 1.559 122.129 120.570 -0.000 0.000 2.286 196 I HA -0.277 3.893 4.170 0.000 0.000 0.248 196 I C 2.438 178.550 176.117 -0.009 0.000 1.115 196 I CA 1.089 62.386 61.300 -0.004 0.000 1.392 196 I CB -0.654 37.343 38.000 -0.005 0.000 1.065 196 I HN 0.241 nan 8.210 nan 0.000 0.418 197 L N 0.910 122.127 121.223 -0.011 0.000 2.046 197 L HA -0.230 4.110 4.340 0.000 0.000 0.208 197 L C 2.755 179.620 176.870 -0.009 0.000 1.077 197 L CA 1.532 56.365 54.840 -0.013 0.000 0.747 197 L CB -0.522 41.529 42.059 -0.013 0.000 0.896 197 L HN 0.259 nan 8.230 nan 0.000 0.432 198 K N -0.130 120.267 120.400 -0.005 0.000 2.097 198 K HA -0.223 4.097 4.320 0.000 0.000 0.206 198 K C 2.084 178.682 176.600 -0.004 0.000 1.049 198 K CA 1.419 57.704 56.287 -0.003 0.000 0.933 198 K CB 0.044 32.543 32.500 -0.001 0.000 0.717 198 K HN 0.398 nan 8.250 nan 0.000 0.442 199 Q N -0.037 119.760 119.800 -0.004 0.000 2.119 199 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 199 Q C 2.089 178.085 176.000 -0.006 0.000 0.972 199 Q CA 1.690 57.490 55.803 -0.004 0.000 0.847 199 Q CB 0.119 28.855 28.738 -0.004 0.000 0.903 199 Q HN 0.370 nan 8.270 nan 0.000 0.433 200 V N -2.990 116.919 119.914 -0.009 0.000 3.354 200 V HA 0.142 4.262 4.120 0.000 0.000 0.258 200 V C 1.010 177.099 176.094 -0.010 0.000 1.159 200 V CA 0.157 62.451 62.300 -0.011 0.000 1.125 200 V CB -0.239 31.575 31.823 -0.016 0.000 0.774 200 V HN 0.125 nan 8.190 nan 0.000 0.464 201 M N 1.870 121.464 119.600 -0.009 0.000 2.228 201 M HA 0.249 4.729 4.480 0.000 0.000 0.351 201 M C 0.622 176.919 176.300 -0.005 0.000 1.233 201 M CA 0.268 55.564 55.300 -0.007 0.000 1.129 201 M CB 0.477 33.073 32.600 -0.006 0.000 1.604 201 M HN 0.302 nan 8.290 nan 0.000 0.457 206 K N 1.960 122.360 120.400 -0.001 0.000 2.316 206 K HA 0.267 4.587 4.320 0.000 0.000 0.289 206 K C 0.146 176.746 176.600 0.000 0.000 1.070 206 K CA -0.321 55.966 56.287 -0.000 0.000 0.928 206 K CB 0.328 32.828 32.500 0.000 0.000 1.039 206 K HN 0.576 nan 8.250 nan 0.000 0.480 207 L N 5.596 126.819 121.223 0.000 0.000 2.559 207 L HA -0.026 4.314 4.340 0.000 0.000 0.274 207 L C -0.497 176.375 176.870 0.003 0.000 1.205 207 L CA 0.561 55.402 54.840 0.001 0.000 0.907 207 L CB 0.186 42.245 42.059 0.001 0.000 1.153 207 L HN 0.859 nan 8.230 nan 0.000 0.490 208 D N 3.615 124.018 120.400 0.004 0.000 2.652 208 D HA 0.112 4.752 4.640 0.000 0.000 0.285 208 D C -0.948 175.357 176.300 0.009 0.000 1.173 208 D CA -0.717 53.287 54.000 0.006 0.000 0.981 208 D CB 0.634 41.437 40.800 0.005 0.000 1.440 208 D HN 0.515 nan 8.370 nan 0.000 0.485 209 E N 0.860 121.067 120.200 0.012 0.000 1.858 209 E HA 0.364 4.714 4.350 0.000 0.000 0.278 209 E C 0.227 176.836 176.600 0.015 0.000 1.172 209 E CA -0.025 56.385 56.400 0.016 0.000 1.127 209 E CB -1.223 28.488 29.700 0.018 0.000 1.084 209 E HN 0.804 nan 8.360 nan 0.000 0.455 210 A N 2.399 125.221 122.820 0.003 0.000 2.864 210 A HA -0.255 4.065 4.320 0.000 0.000 0.544 210 A C -0.086 177.498 177.584 0.001 0.000 2.022 210 A CA 1.335 53.372 52.037 -0.001 0.000 2.336 210 A CB -0.473 18.526 19.000 -0.002 0.000 1.428 210 A HN 0.854 nan 8.150 nan 0.000 0.609 211 Q N 0.061 119.855 119.800 -0.010 0.000 2.315 211 Q HA 0.752 5.092 4.340 0.000 0.000 0.273 211 Q C -1.459 174.502 176.000 -0.065 0.000 1.053 211 Q CA -0.803 54.990 55.803 -0.017 0.000 0.817 211 Q CB 1.376 30.110 28.738 -0.007 0.000 1.326 211 Q HN 0.868 nan 8.270 nan 0.000 0.423 212 L N 1.708 122.862 121.223 -0.116 0.000 2.313 212 L HA 0.794 5.134 4.340 0.000 0.000 0.268 212 L C -0.451 176.048 176.870 -0.618 0.000 1.010 212 L CA -0.594 54.053 54.840 -0.322 0.000 0.814 212 L CB 2.173 44.040 42.059 -0.321 0.000 1.304 212 L HN 0.946 nan 8.230 nan 0.000 0.441 213 S N -0.169 115.021 115.700 -0.850 0.000 2.615 213 S HA 0.719 5.189 4.470 0.000 0.000 0.268 213 S C -0.998 173.199 174.600 -0.671 0.000 1.146 213 S CA -0.722 56.956 58.200 -0.870 0.000 0.818 213 S CB 1.476 64.385 63.200 -0.485 0.000 1.111 213 S HN 1.046 nan 8.310 nan 0.000 0.465 214 C N 0.777 119.801 119.300 -0.461 0.000 3.314 214 C HA 0.898 5.358 4.460 0.000 0.000 0.344 214 C C -1.687 173.261 174.990 -0.069 0.000 1.461 214 C CA -0.679 58.242 59.018 -0.163 0.000 1.249 214 C CB 0.789 28.513 27.740 -0.028 0.000 1.632 214 C HN 1.384 nan 8.230 nan 0.000 0.452 215 I N 2.887 123.507 120.570 0.083 0.000 2.571 215 I HA 0.690 4.860 4.170 0.000 0.000 0.289 215 I C -0.615 175.641 176.117 0.231 0.000 1.115 215 I CA 0.271 61.694 61.300 0.205 0.000 1.045 215 I CB 1.915 40.122 38.000 0.344 0.000 1.238 215 I HN 1.222 nan 8.210 nan 0.000 0.424 216 T N 3.014 117.704 114.554 0.226 0.000 2.893 216 T HA 0.383 4.733 4.350 0.000 0.000 0.291 216 T C 0.816 175.636 174.700 0.200 0.000 1.028 216 T CA -0.766 61.492 62.100 0.263 0.000 0.995 216 T CB 2.529 71.462 68.868 0.108 0.000 1.051 216 T HN 0.765 nan 8.240 nan 0.000 0.470 217 K N 0.757 121.203 120.400 0.077 0.000 2.074 217 K HA -0.245 4.075 4.320 0.000 0.000 0.209 217 K C 2.116 178.693 176.600 -0.038 0.000 1.048 217 K CA 1.784 57.930 56.287 -0.235 0.000 0.926 217 K CB -0.117 32.038 32.500 -0.575 0.000 0.713 217 K HN 0.767 nan 8.250 nan 0.000 0.444 218 Q N 0.160 119.966 119.800 0.010 0.000 2.016 218 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 218 Q C 0.393 176.417 176.000 0.039 0.000 0.978 218 Q CA 2.303 58.119 55.803 0.022 0.000 0.833 218 Q CB 0.185 28.937 28.738 0.023 0.000 0.895 218 Q HN 0.453 nan 8.270 nan 0.000 0.427 219 D N -1.135 119.298 120.400 0.055 0.000 2.433 219 D HA 0.265 4.905 4.640 0.000 0.000 0.211 219 D C 0.363 176.717 176.300 0.091 0.000 1.114 219 D CA 0.516 54.551 54.000 0.059 0.000 0.837 219 D CB 0.996 41.820 40.800 0.039 0.000 0.984 219 D HN 0.479 nan 8.370 nan 0.000 0.505 220 G N 1.437 110.312 108.800 0.126 0.000 2.645 220 G HA2 -0.305 3.655 3.960 0.000 0.000 0.239 220 G HA3 -0.305 3.655 3.960 0.000 0.000 0.239 220 G C -0.415 174.607 174.900 0.203 0.000 1.331 220 G CA -0.643 44.570 45.100 0.189 0.000 0.890 220 G HN 0.272 nan 8.290 nan 0.000 0.572 221 F N 2.058 122.071 119.950 0.104 0.000 2.506 221 F HA 0.601 5.128 4.527 0.000 0.000 0.371 221 F C 0.482 176.331 175.800 0.081 0.000 1.078 221 F CA -0.016 58.034 58.000 0.083 0.000 1.195 221 F CB 0.549 39.583 39.000 0.056 0.000 1.099 221 F HN 0.331 nan 8.300 nan 0.000 0.548 222 K N 8.002 128.018 120.400 -0.640 0.000 2.427 222 K HA 0.438 4.758 4.320 0.000 0.000 0.252 222 K C -0.953 175.304 176.600 -0.571 0.000 0.931 222 K CA -0.584 55.460 56.287 -0.406 0.000 0.793 222 K CB 2.494 34.947 32.500 -0.079 0.000 1.211 222 K HN 0.638 nan 8.250 nan 0.000 0.426 223 I N 3.437 123.817 120.570 -0.316 0.000 2.315 223 I HA 0.233 4.403 4.170 0.000 0.000 0.291 223 I C 0.070 176.237 176.117 0.084 0.000 1.006 223 I CA -0.816 60.377 61.300 -0.178 0.000 1.265 223 I CB 0.556 38.534 38.000 -0.037 0.000 1.387 223 I HN 0.381 nan 8.210 nan 0.000 0.475 224 Y N 5.425 125.651 120.300 -0.124 0.000 2.569 224 Y HA -0.026 4.524 4.550 0.000 0.000 0.332 224 Y C 1.019 176.890 175.900 -0.048 0.000 1.120 224 Y CA -1.252 56.800 58.100 -0.079 0.000 1.416 224 Y CB 0.373 38.793 38.460 -0.067 0.000 1.210 224 Y HN 0.580 nan 8.280 nan 0.000 0.528 225 D N 2.359 122.819 120.400 0.099 0.000 2.360 225 D HA -0.064 4.576 4.640 0.000 0.000 0.242 225 D C 0.166 176.497 176.300 0.052 0.000 1.184 225 D CA -0.224 53.809 54.000 0.053 0.000 0.930 225 D CB 0.681 41.493 40.800 0.020 0.000 1.161 225 D HN 0.626 nan 8.370 nan 0.000 0.447 226 N N 0.301 119.023 118.700 0.037 0.000 2.061 226 N HA -0.228 4.512 4.740 0.000 0.000 0.193 226 N C 1.265 176.787 175.510 0.020 0.000 1.030 226 N CA 1.467 54.535 53.050 0.031 0.000 0.856 226 N CB -0.062 38.437 38.487 0.021 0.000 1.023 226 N HN 0.482 nan 8.380 nan 0.000 0.424 227 E N 1.115 121.319 120.200 0.007 0.000 2.070 227 E HA -0.217 4.133 4.350 0.000 0.000 0.197 227 E C 1.806 178.398 176.600 -0.013 0.000 1.004 227 E CA 1.135 57.532 56.400 -0.005 0.000 0.805 227 E CB -0.092 29.601 29.700 -0.012 0.000 0.744 227 E HN 0.307 nan 8.360 nan 0.000 0.451 228 K N -0.175 120.210 120.400 -0.026 0.000 2.063 228 K HA -0.145 4.175 4.320 0.000 0.000 0.208 228 K C 1.945 178.533 176.600 -0.021 0.000 1.048 228 K CA 1.801 58.050 56.287 -0.064 0.000 0.928 228 K CB -0.147 32.266 32.500 -0.146 0.000 0.713 228 K HN 0.092 nan 8.250 nan 0.000 0.442 229 T N 0.586 115.167 114.554 0.046 0.000 2.812 229 T HA -0.029 4.321 4.350 0.000 0.000 0.264 229 T C 1.823 176.547 174.700 0.040 0.000 1.042 229 T CA 1.016 63.167 62.100 0.084 0.000 1.140 229 T CB -0.262 68.670 68.868 0.107 0.000 0.870 229 T HN 0.416 nan 8.240 nan 0.000 0.445 230 A N 2.024 124.858 122.820 0.023 0.000 1.903 230 A HA -0.242 4.078 4.320 0.000 0.000 0.219 230 A C 2.165 179.753 177.584 0.006 0.000 1.191 230 A CA 2.009 54.054 52.037 0.013 0.000 0.638 230 A CB -0.677 18.327 19.000 0.007 0.000 0.823 230 A HN 0.615 nan 8.150 nan 0.000 0.451 231 E N -0.319 119.880 120.200 -0.002 0.000 2.085 231 E HA -0.162 4.188 4.350 0.000 0.000 0.194 231 E C 1.946 178.544 176.600 -0.003 0.000 0.994 231 E CA 1.184 57.579 56.400 -0.008 0.000 0.801 231 E CB -0.333 29.354 29.700 -0.021 0.000 0.743 231 E HN 0.639 nan 8.360 nan 0.000 0.453 232 L N 1.002 122.228 121.223 0.006 0.000 2.131 232 L HA -0.101 4.239 4.340 0.000 0.000 0.210 232 L C 1.315 178.195 176.870 0.016 0.000 1.092 232 L CA 0.137 54.987 54.840 0.016 0.000 0.759 232 L CB -0.215 41.871 42.059 0.045 0.000 0.903 232 L HN 0.115 nan 8.230 nan 0.000 0.435 236 E N 1.422 121.621 120.200 -0.002 0.000 2.160 236 E HA -0.153 4.197 4.350 0.000 0.000 0.195 236 E C 1.760 178.359 176.600 -0.002 0.000 0.991 236 E CA 1.106 57.504 56.400 -0.004 0.000 0.810 236 E CB 0.158 29.856 29.700 -0.005 0.000 0.742 236 E HN 0.368 nan 8.360 nan 0.000 0.466 237 L N 0.966 122.190 121.223 0.001 0.000 2.068 237 L HA -0.120 4.220 4.340 0.000 0.000 0.204 237 L C 2.461 179.331 176.870 -0.000 0.000 1.076 237 L CA 1.577 56.418 54.840 0.002 0.000 0.753 237 L CB -0.520 41.542 42.059 0.005 0.000 0.910 237 L HN 0.118 nan 8.230 nan 0.000 0.439 238 K N 0.212 120.612 120.400 0.000 0.000 2.063 238 K HA -0.249 4.071 4.320 0.000 0.000 0.208 238 K C 1.792 178.391 176.600 -0.002 0.000 1.048 238 K CA 1.983 58.269 56.287 -0.001 0.000 0.928 238 K CB -0.014 32.486 32.500 -0.001 0.000 0.713 238 K HN 0.410 nan 8.250 nan 0.000 0.442 239 E N 0.255 120.454 120.200 -0.003 0.000 2.051 239 E HA -0.158 4.192 4.350 0.000 0.000 0.192 239 E C 1.981 178.578 176.600 -0.005 0.000 0.991 239 E CA 1.282 57.680 56.400 -0.004 0.000 0.799 239 E CB 0.107 29.804 29.700 -0.005 0.000 0.748 239 E HN 0.275 nan 8.360 nan 0.000 0.449 240 K N 0.657 121.055 120.400 -0.005 0.000 2.211 240 K HA -0.124 4.196 4.320 0.000 0.000 0.203 240 K C 1.969 178.566 176.600 -0.005 0.000 1.050 240 K CA 0.902 57.185 56.287 -0.006 0.000 0.945 240 K CB 0.031 32.527 32.500 -0.006 0.000 0.732 240 K HN 0.196 nan 8.250 nan 0.000 0.451 241 E N 0.686 120.883 120.200 -0.004 0.000 2.046 241 E HA -0.100 4.250 4.350 0.000 0.000 0.190 241 E C 2.009 178.607 176.600 -0.003 0.000 0.982 241 E CA 0.829 57.227 56.400 -0.003 0.000 0.800 241 E CB -0.050 29.649 29.700 -0.002 0.000 0.756 241 E HN 0.257 nan 8.360 nan 0.000 0.449 242 A N 1.417 124.235 122.820 -0.003 0.000 2.121 242 A HA 0.014 4.334 4.320 0.000 0.000 0.218 242 A C 2.215 179.797 177.584 -0.004 0.000 1.154 242 A CA 1.172 53.207 52.037 -0.003 0.000 0.679 242 A CB -0.348 18.651 19.000 -0.003 0.000 0.795 242 A HN 0.239 nan 8.150 nan 0.000 0.458 243 A N -1.608 121.210 122.820 -0.004 0.000 2.239 243 A HA 0.316 4.636 4.320 0.000 0.000 0.209 243 A C 0.662 178.243 177.584 -0.005 0.000 1.171 243 A CA 0.894 52.928 52.037 -0.005 0.000 0.768 243 A CB -0.047 18.949 19.000 -0.006 0.000 0.790 243 A HN 0.406 nan 8.150 nan 0.000 0.478 244 E N 0.000 120.197 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440