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 3gpw_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 0.000 176.284 176.300 -0.026 0.000 2.045 9 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 10 R N 0.123 120.605 120.500 -0.030 0.000 2.604 10 R HA 0.632 4.972 4.340 0.000 0.000 0.270 10 R C 0.341 176.633 176.300 -0.014 0.000 1.052 10 R CA -0.195 55.885 56.100 -0.034 0.000 0.902 10 R CB 1.599 31.846 30.300 -0.089 0.000 1.233 10 R HN 0.406 nan 8.270 nan 0.000 0.455 11 G N 0.757 109.560 108.800 0.006 0.000 2.504 11 G HA2 -0.107 3.853 3.960 0.000 0.000 0.291 11 G HA3 -0.107 3.853 3.960 0.000 0.000 0.291 11 G C 0.393 175.316 174.900 0.038 0.000 1.345 11 G CA 0.708 45.820 45.100 0.019 0.000 1.090 11 G HN 0.985 nan 8.290 nan 0.000 0.591 12 E N -2.184 117.998 120.200 -0.029 0.000 4.809 12 E HA -0.402 3.948 4.350 0.000 0.000 0.177 12 E C 0.666 177.253 176.600 -0.022 0.000 0.994 12 E CA 2.437 58.824 56.400 -0.021 0.000 1.398 12 E CB -0.641 29.048 29.700 -0.018 0.000 1.720 12 E HN 1.777 nan 8.360 nan 0.000 0.335 13 S N -2.179 113.570 115.700 0.082 0.000 2.514 13 S HA 0.185 4.655 4.470 0.000 0.000 0.296 13 S C -0.250 174.276 174.600 -0.123 0.000 0.634 13 S CA 0.036 58.221 58.200 -0.026 0.000 1.427 13 S CB -0.278 62.801 63.200 -0.202 0.000 1.730 13 S HN 0.377 nan 8.310 nan 0.000 0.457 14 D N -0.202 120.149 120.400 -0.081 0.000 5.004 14 D HA 0.150 4.790 4.640 0.000 0.000 0.132 14 D C -1.097 175.160 176.300 -0.072 0.000 0.647 14 D CA 0.965 54.941 54.000 -0.039 0.000 0.939 14 D CB -1.154 39.657 40.800 0.019 0.000 0.696 14 D HN 0.916 nan 8.370 nan 0.000 0.599 15 F N 0.296 120.295 119.950 0.081 0.000 2.608 15 F HA 0.503 5.030 4.527 0.000 0.000 0.309 15 F C 0.162 175.884 175.800 -0.129 0.000 1.103 15 F CA -0.563 57.396 58.000 -0.068 0.000 0.954 15 F CB 1.940 40.910 39.000 -0.049 0.000 1.267 15 F HN 0.264 nan 8.300 nan 0.000 0.444 16 S N 1.894 117.419 115.700 -0.292 0.000 2.614 16 S HA 0.408 4.878 4.470 0.000 0.000 0.265 16 S C -2.231 172.337 174.600 -0.053 0.000 1.303 16 S CA -1.042 56.887 58.200 -0.451 0.000 1.000 16 S CB 1.270 63.969 63.200 -0.835 0.000 0.935 16 S HN 0.400 nan 8.310 nan 0.000 0.551 17 P HA 0.036 nan 4.420 nan 0.000 0.242 17 P C 0.571 177.859 177.300 -0.021 0.000 1.198 17 P CA 0.504 63.620 63.100 0.027 0.000 0.756 17 P CB -0.475 31.261 31.700 0.060 0.000 0.911 18 S N -1.240 114.254 115.700 -0.344 0.000 2.845 18 S HA -0.008 4.462 4.470 0.000 0.000 0.246 18 S C 2.040 176.529 174.600 -0.184 0.000 0.987 18 S CA 0.573 58.658 58.200 -0.191 0.000 1.012 18 S CB -1.736 61.384 63.200 -0.134 0.000 0.793 18 S HN 0.355 nan 8.310 nan 0.000 0.544 19 G N 2.492 111.236 108.800 -0.094 0.000 2.650 19 G HA2 -0.521 3.439 3.960 0.000 0.000 0.246 19 G HA3 -0.521 3.439 3.960 0.000 0.000 0.246 19 G C 0.293 175.210 174.900 0.028 0.000 0.999 19 G CA 1.003 46.014 45.100 -0.149 0.000 0.671 19 G HN 1.034 nan 8.290 nan 0.000 0.579 20 N N 0.400 119.103 118.700 0.005 0.000 2.035 20 N HA 0.010 4.750 4.740 0.000 0.000 0.256 20 N C 0.544 176.054 175.510 0.001 0.000 1.238 20 N CA 1.045 54.097 53.050 0.003 0.000 0.856 20 N CB -0.311 38.176 38.487 0.002 0.000 1.044 20 N HN 1.486 nan 8.380 nan 0.000 0.480 21 L N -1.653 119.496 121.223 -0.123 0.000 3.133 21 L HA -0.288 4.052 4.340 0.000 0.000 0.532 21 L C 0.826 177.528 176.870 -0.280 0.000 1.002 21 L CA 0.174 54.856 54.840 -0.263 0.000 1.276 21 L CB -0.967 40.974 42.059 -0.197 0.000 1.195 21 L HN 0.575 nan 8.230 nan 0.000 0.594 22 F N 0.682 120.464 119.950 -0.279 0.000 2.039 22 F HA -0.353 4.174 4.527 -0.000 0.000 0.296 22 F C 2.423 177.745 175.800 -0.796 0.000 1.119 22 F CA 2.203 59.818 58.000 -0.640 0.000 1.211 22 F CB -0.313 38.332 39.000 -0.592 0.000 0.956 22 F HN 0.635 nan 8.300 nan 0.000 0.496 23 Q N 0.232 119.888 119.800 -0.240 0.000 2.152 23 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 23 Q C 2.497 178.377 176.000 -0.200 0.000 0.985 23 Q CA 1.613 57.292 55.803 -0.207 0.000 0.863 23 Q CB -0.971 27.648 28.738 -0.199 0.000 0.904 23 Q HN 0.373 nan 8.270 nan 0.000 0.422 24 V N 1.218 121.034 119.914 -0.162 0.000 2.358 24 V HA -0.191 3.929 4.120 0.000 0.000 0.246 24 V C 2.255 178.323 176.094 -0.042 0.000 1.047 24 V CA 1.545 63.789 62.300 -0.093 0.000 1.035 24 V CB -0.394 31.420 31.823 -0.014 0.000 0.658 24 V HN 0.243 nan 8.190 nan 0.000 0.452 25 E N -0.203 119.953 120.200 -0.073 0.000 2.031 25 E HA -0.186 4.164 4.350 0.000 0.000 0.193 25 E C 2.224 178.920 176.600 0.160 0.000 0.994 25 E CA 1.457 57.866 56.400 0.016 0.000 0.800 25 E CB -0.528 29.160 29.700 -0.019 0.000 0.752 25 E HN 0.651 nan 8.360 nan 0.000 0.447 26 Y N 1.120 121.449 120.300 0.049 0.000 2.315 26 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 26 Y C 2.695 178.600 175.900 0.007 0.000 1.154 26 Y CA 0.686 58.808 58.100 0.036 0.000 1.229 26 Y CB -1.191 37.292 38.460 0.039 0.000 0.980 26 Y HN -0.003 nan 8.280 nan 0.000 0.540 27 S N -0.197 115.583 115.700 0.133 0.000 2.355 27 S HA -0.119 4.351 4.470 0.000 0.000 0.222 27 S C 2.015 176.658 174.600 0.071 0.000 1.031 27 S CA 0.751 58.986 58.200 0.058 0.000 0.993 27 S CB -0.323 62.869 63.200 -0.013 0.000 0.859 27 S HN 0.221 nan 8.310 nan 0.000 0.453 28 L N 2.162 123.432 121.223 0.079 0.000 2.187 28 L HA -0.001 4.339 4.340 0.000 0.000 0.213 28 L C 2.547 179.464 176.870 0.077 0.000 1.100 28 L CA 1.556 56.444 54.840 0.080 0.000 0.765 28 L CB -1.111 40.997 42.059 0.082 0.000 0.904 28 L HN 0.323 nan 8.230 nan 0.000 0.437 29 E N -0.604 119.648 120.200 0.088 0.000 2.072 29 E HA -0.093 4.257 4.350 0.000 0.000 0.191 29 E C 2.311 178.938 176.600 0.045 0.000 0.985 29 E CA 1.240 57.679 56.400 0.065 0.000 0.801 29 E CB -0.239 29.501 29.700 0.068 0.000 0.750 29 E HN 0.434 nan 8.360 nan 0.000 0.452 30 A N 1.309 124.157 122.820 0.047 0.000 1.972 30 A HA -0.135 4.185 4.320 0.000 0.000 0.219 30 A C 2.298 179.903 177.584 0.033 0.000 1.169 30 A CA 0.959 53.016 52.037 0.033 0.000 0.635 30 A CB -0.632 18.388 19.000 0.034 0.000 0.810 30 A HN 0.173 nan 8.150 nan 0.000 0.446 31 I N -0.598 119.999 120.570 0.044 0.000 2.286 31 I HA -0.263 3.907 4.170 0.000 0.000 0.248 31 I C 2.291 178.426 176.117 0.031 0.000 1.115 31 I CA 1.466 62.792 61.300 0.045 0.000 1.392 31 I CB -0.316 37.724 38.000 0.066 0.000 1.065 31 I HN 0.309 nan 8.210 nan 0.000 0.418 32 K N 0.804 121.222 120.400 0.030 0.000 2.209 32 K HA -0.096 4.224 4.320 0.000 0.000 0.204 32 K C 1.822 178.428 176.600 0.009 0.000 1.048 32 K CA 1.103 57.400 56.287 0.017 0.000 0.940 32 K CB -0.090 32.423 32.500 0.020 0.000 0.729 32 K HN 0.358 nan 8.250 nan 0.000 0.451 33 L N 0.305 121.535 121.223 0.012 0.000 2.554 33 L HA 0.066 4.406 4.340 0.000 0.000 0.226 33 L C 1.272 178.145 176.870 0.005 0.000 1.137 33 L CA -0.397 54.447 54.840 0.006 0.000 0.863 33 L CB -0.309 41.754 42.059 0.006 0.000 0.985 33 L HN 0.084 nan 8.230 nan 0.000 0.451 34 G N -0.482 108.322 108.800 0.007 0.000 2.562 34 G HA2 0.293 4.253 3.960 0.000 0.000 0.275 34 G HA3 0.293 4.253 3.960 0.000 0.000 0.275 34 G C -0.076 174.823 174.900 -0.003 0.000 1.196 34 G CA -0.346 44.756 45.100 0.004 0.000 0.908 34 G HN 0.055 nan 8.290 nan 0.000 0.524 35 S N -0.532 115.166 115.700 -0.004 0.000 2.573 35 S HA 0.211 4.681 4.470 0.000 0.000 0.277 35 S C 0.804 175.395 174.600 -0.016 0.000 1.346 35 S CA -0.138 58.057 58.200 -0.008 0.000 1.034 35 S CB 0.621 63.817 63.200 -0.006 0.000 0.879 35 S HN 0.657 nan 8.310 nan 0.000 0.528 36 T N 2.570 117.111 114.554 -0.021 0.000 2.919 36 T HA 0.504 4.854 4.350 0.000 0.000 0.302 36 T C 0.084 174.762 174.700 -0.036 0.000 1.031 36 T CA -0.321 61.760 62.100 -0.032 0.000 1.127 36 T CB 0.667 69.516 68.868 -0.032 0.000 0.952 36 T HN 0.743 nan 8.240 nan 0.000 0.540 37 A N 3.043 125.833 122.820 -0.051 0.000 2.422 37 A HA 0.804 5.124 4.320 0.000 0.000 0.302 37 A C -0.921 176.617 177.584 -0.076 0.000 1.041 37 A CA -0.766 51.240 52.037 -0.052 0.000 0.708 37 A CB 1.024 19.997 19.000 -0.044 0.000 1.257 37 A HN 0.802 nan 8.150 nan 0.000 0.414 38 I N 1.051 121.582 120.570 -0.066 0.000 2.647 38 I HA 0.675 4.845 4.170 0.000 0.000 0.295 38 I C 0.365 176.446 176.117 -0.061 0.000 1.078 38 I CA -0.660 60.594 61.300 -0.076 0.000 1.048 38 I CB 2.845 40.810 38.000 -0.058 0.000 1.239 38 I HN 0.781 nan 8.210 nan 0.000 0.421 39 G N 6.026 114.785 108.800 -0.069 0.000 2.643 39 G HA2 0.747 4.707 3.960 0.000 0.000 0.305 39 G HA3 0.747 4.707 3.960 0.000 0.000 0.305 39 G C -1.274 173.613 174.900 -0.022 0.000 1.387 39 G CA -0.299 44.779 45.100 -0.037 0.000 0.982 39 G HN 0.274 nan 8.290 nan 0.000 0.501 40 I N 1.377 121.956 120.570 0.016 0.000 2.466 40 I HA 0.584 4.754 4.170 0.000 0.000 0.289 40 I C 0.107 176.277 176.117 0.089 0.000 1.026 40 I CA -1.354 59.991 61.300 0.074 0.000 1.078 40 I CB 1.489 39.559 38.000 0.118 0.000 1.249 40 I HN 0.582 nan 8.210 nan 0.000 0.429 41 A N 4.962 127.860 122.820 0.130 0.000 2.258 41 A HA 0.773 5.093 4.320 0.000 0.000 0.316 41 A C 0.184 177.918 177.584 0.249 0.000 1.279 41 A CA -0.371 51.749 52.037 0.138 0.000 0.876 41 A CB 0.682 19.741 19.000 0.100 0.000 1.170 41 A HN 0.801 nan 8.150 nan 0.000 0.520 42 T N -0.706 113.913 114.554 0.108 0.000 2.926 42 T HA 0.457 4.807 4.350 0.000 0.000 0.289 42 T C 0.408 175.119 174.700 0.018 0.000 1.054 42 T CA -0.778 61.376 62.100 0.090 0.000 1.015 42 T CB 1.306 70.176 68.868 0.002 0.000 1.167 42 T HN 0.454 nan 8.240 nan 0.000 0.526 43 K N 0.038 120.483 120.400 0.075 0.000 2.589 43 K HA 0.059 4.379 4.320 0.000 0.000 0.192 43 K C 0.998 177.643 176.600 0.074 0.000 1.029 43 K CA 0.709 57.087 56.287 0.153 0.000 1.031 43 K CB 0.047 32.629 32.500 0.136 0.000 0.821 43 K HN 0.643 nan 8.250 nan 0.000 0.502 44 E N -0.179 119.933 120.200 -0.147 0.000 2.583 44 E HA 0.138 4.488 4.350 0.000 0.000 0.213 44 E C 0.087 176.381 176.600 -0.511 0.000 0.989 44 E CA -0.395 55.891 56.400 -0.191 0.000 0.991 44 E CB 1.237 30.881 29.700 -0.093 0.000 1.040 44 E HN 0.326 nan 8.360 nan 0.000 0.481 45 G N -0.040 108.108 108.800 -1.087 0.000 2.361 45 G HA2 0.006 3.966 3.960 0.000 0.000 0.331 45 G HA3 0.006 3.966 3.960 0.000 0.000 0.331 45 G C -1.488 173.100 174.900 -0.520 0.000 1.324 45 G CA -0.946 43.477 45.100 -1.129 0.000 0.984 45 G HN -0.020 nan 8.290 nan 0.000 0.586 46 V N -0.174 119.618 119.914 -0.204 0.000 2.540 46 V HA 0.702 4.822 4.120 0.000 0.000 0.302 46 V C 0.274 176.365 176.094 -0.005 0.000 1.035 46 V CA -0.801 61.487 62.300 -0.021 0.000 0.873 46 V CB 1.560 33.446 31.823 0.105 0.000 0.992 46 V HN 0.850 nan 8.190 nan 0.000 0.428 47 V N 5.521 125.428 119.914 -0.012 0.000 2.532 47 V HA 0.580 4.700 4.120 0.000 0.000 0.295 47 V C -0.647 175.422 176.094 -0.041 0.000 1.041 47 V CA -0.617 61.651 62.300 -0.053 0.000 0.926 47 V CB 1.772 33.562 31.823 -0.055 0.000 0.992 47 V HN 0.588 nan 8.190 nan 0.000 0.457 48 L N 3.432 124.607 121.223 -0.079 0.000 2.439 48 L HA 0.855 5.195 4.340 0.000 0.000 0.270 48 L C 0.156 176.973 176.870 -0.090 0.000 0.972 48 L CA 0.210 55.025 54.840 -0.042 0.000 0.836 48 L CB 1.689 43.772 42.059 0.039 0.000 1.255 48 L HN 0.789 nan 8.230 nan 0.000 0.404 49 G N 2.492 111.250 108.800 -0.070 0.000 2.519 49 G HA2 0.742 4.702 3.960 0.000 0.000 0.307 49 G HA3 0.742 4.702 3.960 0.000 0.000 0.307 49 G C -1.421 173.452 174.900 -0.045 0.000 1.266 49 G CA -0.465 44.591 45.100 -0.074 0.000 0.970 49 G HN 0.676 nan 8.290 nan 0.000 0.481 50 V N -1.533 118.359 119.914 -0.037 0.000 3.130 50 V HA 0.789 4.909 4.120 0.000 0.000 0.310 50 V C -0.641 175.441 176.094 -0.019 0.000 1.158 50 V CA -1.217 61.068 62.300 -0.024 0.000 1.029 50 V CB 2.016 33.832 31.823 -0.013 0.000 1.057 50 V HN 0.846 nan 8.190 nan 0.000 0.436 51 E N 1.117 121.307 120.200 -0.016 0.000 2.081 51 E HA 0.360 4.710 4.350 0.000 0.000 0.276 51 E C 0.211 176.807 176.600 -0.006 0.000 0.950 51 E CA -0.634 55.760 56.400 -0.011 0.000 0.776 51 E CB 1.780 31.472 29.700 -0.012 0.000 1.094 51 E HN 0.707 nan 8.360 nan 0.000 0.402 52 K N 2.663 123.061 120.400 -0.003 0.000 1.991 52 K HA -0.144 4.176 4.320 0.000 0.000 0.212 52 K C 0.476 177.076 176.600 0.001 0.000 1.049 52 K CA 1.406 57.693 56.287 0.001 0.000 0.932 52 K CB -0.133 32.369 32.500 0.003 0.000 0.717 52 K HN 0.665 nan 8.250 nan 0.000 0.441 53 R N -0.490 120.010 120.500 -0.000 0.000 3.209 53 R HA -0.193 4.147 4.340 0.000 0.000 0.252 53 R C -1.192 175.108 176.300 0.001 0.000 0.958 53 R CA 0.146 56.246 56.100 -0.000 0.000 0.651 53 R CB -1.811 28.489 30.300 -0.001 0.000 1.142 53 R HN 0.307 nan 8.270 nan 0.000 0.441 54 A N 0.962 123.783 122.820 0.002 0.000 2.445 54 A HA 0.218 4.538 4.320 0.000 0.000 0.242 54 A C 1.553 179.138 177.584 0.002 0.000 1.075 54 A CA 0.413 52.452 52.037 0.003 0.000 0.777 54 A CB 0.442 19.445 19.000 0.004 0.000 1.013 54 A HN 0.676 nan 8.150 nan 0.000 0.493 55 T N -1.403 113.153 114.554 0.003 0.000 3.100 55 T HA 0.323 4.673 4.350 0.000 0.000 0.253 55 T C 0.561 175.262 174.700 0.002 0.000 1.118 55 T CA 0.652 62.754 62.100 0.002 0.000 1.058 55 T CB -0.278 68.591 68.868 0.002 0.000 0.953 55 T HN 1.212 nan 8.240 nan 0.000 0.515 56 S N 0.920 116.622 115.700 0.002 0.000 2.547 56 S HA 0.470 4.940 4.470 0.000 0.000 0.270 56 S C -2.470 172.132 174.600 0.003 0.000 1.150 56 S CA -1.102 57.099 58.200 0.002 0.000 0.850 56 S CB 1.959 65.160 63.200 0.002 0.000 1.118 56 S HN -0.065 nan 8.310 nan 0.000 0.461 57 P HA 0.056 nan 4.420 nan 0.000 0.226 57 P C 1.293 178.595 177.300 0.003 0.000 1.153 57 P CA 0.636 63.737 63.100 0.003 0.000 0.777 57 P CB 0.031 31.732 31.700 0.002 0.000 0.794 58 L N -0.973 120.252 121.223 0.003 0.000 2.395 58 L HA 0.065 4.405 4.340 0.000 0.000 0.218 58 L C 1.480 178.352 176.870 0.004 0.000 1.130 58 L CA -0.065 54.777 54.840 0.003 0.000 0.826 58 L CB -0.300 41.761 42.059 0.003 0.000 0.941 58 L HN 0.045 nan 8.230 nan 0.000 0.451 59 L N 2.167 123.392 121.223 0.004 0.000 2.418 59 L HA 0.101 4.441 4.340 0.000 0.000 0.274 59 L C 0.102 176.976 176.870 0.006 0.000 1.135 59 L CA 0.403 55.246 54.840 0.005 0.000 0.870 59 L CB 0.476 42.538 42.059 0.005 0.000 1.154 59 L HN 0.223 nan 8.230 nan 0.000 0.462 60 E N 3.450 123.654 120.200 0.007 0.000 2.081 60 E HA -0.030 4.320 4.350 0.000 0.000 0.270 60 E C 1.380 177.985 176.600 0.009 0.000 1.180 60 E CA 0.297 56.702 56.400 0.008 0.000 0.926 60 E CB 0.557 30.262 29.700 0.008 0.000 1.035 60 E HN 0.775 nan 8.360 nan 0.000 0.418 61 S N 3.512 119.217 115.700 0.008 0.000 2.392 61 S HA -0.264 4.206 4.470 0.000 0.000 0.232 61 S C 1.375 175.981 174.600 0.011 0.000 1.041 61 S CA 1.849 60.055 58.200 0.009 0.000 1.026 61 S CB -0.237 62.968 63.200 0.008 0.000 0.845 61 S HN 0.629 nan 8.310 nan 0.000 0.465 62 D N 2.077 122.484 120.400 0.013 0.000 2.371 62 D HA -0.034 4.606 4.640 0.000 0.000 0.221 62 D C 1.746 178.056 176.300 0.017 0.000 0.986 62 D CA 0.935 54.945 54.000 0.016 0.000 0.899 62 D CB -0.791 40.019 40.800 0.017 0.000 0.902 62 D HN 0.671 nan 8.370 nan 0.000 0.530 63 S N -0.335 115.374 115.700 0.015 0.000 2.593 63 S HA 0.089 4.559 4.470 0.000 0.000 0.217 63 S C 0.708 175.317 174.600 0.015 0.000 0.966 63 S CA -0.585 57.624 58.200 0.015 0.000 0.914 63 S CB -0.336 62.871 63.200 0.013 0.000 0.776 63 S HN 0.071 nan 8.310 nan 0.000 0.523 64 I N 2.899 123.478 120.570 0.015 0.000 2.301 64 I HA 0.353 4.523 4.170 0.000 0.000 0.292 64 I C 0.287 176.414 176.117 0.018 0.000 1.046 64 I CA -0.020 61.288 61.300 0.014 0.000 1.282 64 I CB 0.469 38.476 38.000 0.011 0.000 1.409 64 I HN 0.418 nan 8.210 nan 0.000 0.484 65 E N 6.828 127.039 120.200 0.018 0.000 2.173 65 E HA 0.245 4.595 4.350 0.000 0.000 0.249 65 E C 0.042 176.653 176.600 0.020 0.000 0.923 65 E CA -0.215 56.200 56.400 0.024 0.000 0.754 65 E CB 0.591 30.306 29.700 0.025 0.000 1.177 65 E HN 0.454 nan 8.360 nan 0.000 0.430 66 K N 3.322 123.735 120.400 0.021 0.000 2.358 66 K HA 0.320 4.640 4.320 0.000 0.000 0.200 66 K C 0.015 176.629 176.600 0.024 0.000 1.030 66 K CA 0.072 56.367 56.287 0.015 0.000 1.097 66 K CB 0.775 33.279 32.500 0.008 0.000 0.862 66 K HN 0.445 nan 8.250 nan 0.000 0.534 67 I N 2.156 122.756 120.570 0.050 0.000 2.439 67 I HA 0.202 4.372 4.170 0.000 0.000 0.285 67 I C -0.600 175.590 176.117 0.122 0.000 1.021 67 I CA -1.159 60.200 61.300 0.099 0.000 1.091 67 I CB 1.850 39.938 38.000 0.147 0.000 1.242 67 I HN -0.257 nan 8.210 nan 0.000 0.439 68 V N 2.052 121.975 119.914 0.015 0.000 3.001 68 V HA 0.587 4.707 4.120 0.000 0.000 0.314 68 V C -0.517 175.336 176.094 -0.402 0.000 1.099 68 V CA -0.746 61.513 62.300 -0.069 0.000 0.989 68 V CB 2.079 33.860 31.823 -0.071 0.000 1.040 68 V HN 0.814 nan 8.190 nan 0.000 0.434 69 E N 1.572 121.537 120.200 -0.392 0.000 2.227 69 E HA 0.348 4.698 4.350 0.000 0.000 0.282 69 E C -0.145 176.248 176.600 -0.345 0.000 1.015 69 E CA -0.775 55.244 56.400 -0.636 0.000 0.823 69 E CB 1.469 31.038 29.700 -0.219 0.000 1.081 69 E HN 0.677 nan 8.360 nan 0.000 0.396 70 I N 2.562 122.913 120.570 -0.366 0.000 2.556 70 I HA 0.171 4.341 4.170 0.000 0.000 0.251 70 I C 0.665 176.690 176.117 -0.154 0.000 1.105 70 I CA 0.780 61.944 61.300 -0.227 0.000 1.436 70 I CB -0.591 37.266 38.000 -0.239 0.000 1.139 70 I HN 0.570 nan 8.210 nan 0.000 0.438 71 D N -1.459 118.846 120.400 -0.158 0.000 2.665 71 D HA 0.232 4.872 4.640 0.000 0.000 0.287 71 D C 0.777 177.112 176.300 0.058 0.000 1.266 71 D CA -0.560 53.429 54.000 -0.018 0.000 0.830 71 D CB 1.603 42.430 40.800 0.046 0.000 1.356 71 D HN -0.237 nan 8.370 nan 0.000 0.437 72 R N -0.398 120.218 120.500 0.194 0.000 2.170 72 R HA -0.172 4.168 4.340 0.000 0.000 0.242 72 R C 1.230 177.707 176.300 0.296 0.000 1.145 72 R CA 1.572 57.811 56.100 0.232 0.000 0.984 72 R CB -0.160 30.258 30.300 0.197 0.000 0.869 72 R HN 0.466 nan 8.270 nan 0.000 0.455 73 H N -2.051 117.084 119.070 0.109 0.000 2.594 73 H HA 0.316 4.872 4.556 0.000 0.000 0.279 73 H C -0.023 175.383 175.328 0.130 0.000 1.042 73 H CA -0.257 55.876 56.048 0.142 0.000 1.177 73 H CB 0.115 29.949 29.762 0.120 0.000 1.524 73 H HN 0.063 nan 8.280 nan 0.000 0.537 74 I N 0.716 121.135 120.570 -0.252 0.000 2.607 74 I HA 0.535 4.705 4.170 0.000 0.000 0.290 74 I C -0.294 175.626 176.117 -0.329 0.000 1.129 74 I CA -0.895 60.243 61.300 -0.270 0.000 1.042 74 I CB 2.558 40.301 38.000 -0.427 0.000 1.242 74 I HN 0.253 nan 8.210 nan 0.000 0.421 75 G N 3.477 112.087 108.800 -0.316 0.000 2.680 75 G HA2 0.758 4.718 3.960 0.000 0.000 0.290 75 G HA3 0.758 4.718 3.960 0.000 0.000 0.290 75 G C -1.475 173.253 174.900 -0.287 0.000 1.355 75 G CA -0.669 43.980 45.100 -0.751 0.000 0.903 75 G HN 0.891 nan 8.290 nan 0.000 0.474 76 C N -1.012 118.134 119.300 -0.257 0.000 3.239 76 C HA 0.958 5.418 4.460 0.000 0.000 0.317 76 C C -0.121 174.856 174.990 -0.021 0.000 1.310 76 C CA -0.126 58.845 59.018 -0.077 0.000 1.371 76 C CB 1.014 28.701 27.740 -0.089 0.000 1.714 76 C HN 1.741 nan 8.230 nan 0.000 0.473 77 A N 3.573 126.398 122.820 0.009 0.000 2.356 77 A HA 0.959 5.279 4.320 0.000 0.000 0.323 77 A C -0.464 177.120 177.584 0.000 0.000 1.119 77 A CA -0.518 51.527 52.037 0.012 0.000 0.790 77 A CB 1.351 20.360 19.000 0.015 0.000 1.273 77 A HN 1.757 nan 8.150 nan 0.000 0.452 78 M N 0.104 119.702 119.600 -0.003 0.000 2.644 78 M HA 0.833 5.313 4.480 0.000 0.000 0.304 78 M C -0.733 175.566 176.300 -0.001 0.000 1.215 78 M CA -0.506 54.791 55.300 -0.004 0.000 0.871 78 M CB 2.194 34.785 32.600 -0.016 0.000 1.740 78 M HN 0.611 nan 8.290 nan 0.000 0.464 79 S N 0.765 116.469 115.700 0.007 0.000 2.614 79 S HA 0.878 5.348 4.470 0.000 0.000 0.275 79 S C -0.440 174.171 174.600 0.019 0.000 1.161 79 S CA 0.594 58.798 58.200 0.007 0.000 0.969 79 S CB 1.336 64.534 63.200 -0.004 0.000 1.059 79 S HN 1.651 nan 8.310 nan 0.000 0.482 80 G N 3.177 111.987 108.800 0.017 0.000 2.250 80 G HA2 -0.022 3.938 3.960 0.000 0.000 0.196 80 G HA3 -0.022 3.938 3.960 0.000 0.000 0.196 80 G C -1.294 173.620 174.900 0.023 0.000 1.308 80 G CA -0.629 44.486 45.100 0.025 0.000 1.207 80 G HN 0.938 nan 8.290 nan 0.000 0.505 81 L N 2.698 123.940 121.223 0.032 0.000 2.451 81 L HA 0.197 4.537 4.340 0.000 0.000 0.272 81 L C 2.450 179.338 176.870 0.031 0.000 1.258 81 L CA 0.498 55.357 54.840 0.032 0.000 1.132 81 L CB -0.125 41.958 42.059 0.041 0.000 1.361 81 L HN 0.881 nan 8.230 nan 0.000 0.438 82 T N -1.729 112.837 114.554 0.019 0.000 2.760 82 T HA -0.304 4.046 4.350 0.000 0.000 0.269 82 T C 1.872 176.581 174.700 0.015 0.000 1.047 82 T CA 1.224 63.331 62.100 0.012 0.000 1.139 82 T CB -0.055 68.817 68.868 0.008 0.000 0.855 82 T HN 0.588 nan 8.240 nan 0.000 0.471 83 A N 2.015 124.850 122.820 0.024 0.000 2.019 83 A HA -0.079 4.241 4.320 0.000 0.000 0.219 83 A C 2.060 179.671 177.584 0.046 0.000 1.164 83 A CA 1.618 53.672 52.037 0.029 0.000 0.644 83 A CB -0.719 18.299 19.000 0.029 0.000 0.805 83 A HN 0.471 nan 8.150 nan 0.000 0.449 84 D N -0.190 120.250 120.400 0.068 0.000 2.350 84 D HA 0.079 4.719 4.640 0.000 0.000 0.216 84 D C 1.835 178.173 176.300 0.064 0.000 0.968 84 D CA 1.067 55.150 54.000 0.138 0.000 0.894 84 D CB -0.109 40.816 40.800 0.208 0.000 0.909 84 D HN 0.458 nan 8.370 nan 0.000 0.520 85 A N 0.310 123.120 122.820 -0.017 0.000 2.169 85 A HA -0.026 4.294 4.320 0.000 0.000 0.212 85 A C 1.995 179.527 177.584 -0.087 0.000 1.153 85 A CA 0.244 52.218 52.037 -0.105 0.000 0.756 85 A CB 0.036 18.987 19.000 -0.081 0.000 0.813 85 A HN -0.050 nan 8.150 nan 0.000 0.471 86 R N 0.946 121.430 120.500 -0.028 0.000 2.080 86 R HA -0.131 4.209 4.340 0.000 0.000 0.236 86 R C 2.523 178.815 176.300 -0.012 0.000 1.137 86 R CA 1.910 58.002 56.100 -0.015 0.000 0.943 86 R CB -1.515 28.791 30.300 0.009 0.000 0.846 86 R HN 0.682 nan 8.270 nan 0.000 0.431 87 S N 0.273 115.983 115.700 0.018 0.000 2.442 87 S HA -0.098 4.372 4.470 0.000 0.000 0.236 87 S C 2.107 176.706 174.600 -0.003 0.000 1.007 87 S CA 1.022 59.250 58.200 0.046 0.000 0.965 87 S CB -0.195 63.081 63.200 0.126 0.000 0.773 87 S HN 0.210 nan 8.310 nan 0.000 0.504 88 M N 0.640 120.158 119.600 -0.137 0.000 2.123 88 M HA 0.036 4.516 4.480 0.000 0.000 0.263 88 M C 1.955 178.195 176.300 -0.101 0.000 1.069 88 M CA 1.174 56.333 55.300 -0.235 0.000 1.133 88 M CB -0.459 31.863 32.600 -0.462 0.000 1.356 88 M HN 0.277 nan 8.290 nan 0.000 0.415 89 I N 0.472 120.986 120.570 -0.093 0.000 2.179 89 I HA -0.245 3.925 4.170 0.000 0.000 0.242 89 I C 2.399 178.492 176.117 -0.039 0.000 1.088 89 I CA 1.647 62.904 61.300 -0.073 0.000 1.357 89 I CB -1.430 36.528 38.000 -0.070 0.000 1.051 89 I HN 0.309 nan 8.210 nan 0.000 0.409 90 E N 0.913 121.104 120.200 -0.014 0.000 2.038 90 E HA -0.309 4.041 4.350 0.000 0.000 0.195 90 E C 2.324 178.930 176.600 0.010 0.000 1.000 90 E CA 2.021 58.421 56.400 -0.001 0.000 0.803 90 E CB -0.528 29.183 29.700 0.018 0.000 0.750 90 E HN 0.594 nan 8.360 nan 0.000 0.448 91 H N -0.629 118.409 119.070 -0.052 0.000 2.352 91 H HA -0.068 4.488 4.556 0.000 0.000 0.299 91 H C 1.767 177.053 175.328 -0.070 0.000 1.097 91 H CA 2.254 58.273 56.048 -0.049 0.000 1.311 91 H CB -0.276 29.461 29.762 -0.042 0.000 1.377 91 H HN 0.251 nan 8.280 nan 0.000 0.504 92 A N 0.811 123.661 122.820 0.049 0.000 1.873 92 A HA -0.144 4.176 4.320 0.000 0.000 0.215 92 A C 2.438 179.961 177.584 -0.102 0.000 1.186 92 A CA 1.546 53.564 52.037 -0.033 0.000 0.616 92 A CB -0.484 18.481 19.000 -0.058 0.000 0.823 92 A HN 0.491 nan 8.150 nan 0.000 0.442 93 R N -0.976 119.470 120.500 -0.089 0.000 2.073 93 R HA -0.092 4.248 4.340 0.000 0.000 0.234 93 R C 2.319 178.563 176.300 -0.094 0.000 1.134 93 R CA 1.892 57.941 56.100 -0.085 0.000 0.952 93 R CB -0.791 29.470 30.300 -0.066 0.000 0.850 93 R HN 0.517 nan 8.270 nan 0.000 0.433 94 T N 0.796 115.278 114.554 -0.119 0.000 2.746 94 T HA -0.147 4.203 4.350 0.000 0.000 0.267 94 T C 1.920 176.510 174.700 -0.182 0.000 1.039 94 T CA 1.423 63.437 62.100 -0.143 0.000 1.142 94 T CB -0.264 68.509 68.868 -0.158 0.000 0.866 94 T HN 0.399 nan 8.240 nan 0.000 0.444 95 A N 1.464 124.137 122.820 -0.245 0.000 1.883 95 A HA 0.099 4.419 4.320 0.000 0.000 0.217 95 A C 2.639 180.164 177.584 -0.099 0.000 1.186 95 A CA 1.972 53.881 52.037 -0.214 0.000 0.624 95 A CB -1.152 17.699 19.000 -0.248 0.000 0.822 95 A HN 0.513 nan 8.150 nan 0.000 0.444 96 A N -0.734 122.039 122.820 -0.079 0.000 1.898 96 A HA 0.028 4.348 4.320 0.000 0.000 0.216 96 A C 2.242 179.841 177.584 0.025 0.000 1.181 96 A CA 1.752 53.784 52.037 -0.009 0.000 0.620 96 A CB -0.934 18.058 19.000 -0.014 0.000 0.819 96 A HN 0.391 nan 8.150 nan 0.000 0.442 97 V N -0.266 119.633 119.914 -0.026 0.000 2.343 97 V HA -0.221 3.899 4.120 0.000 0.000 0.247 97 V C 2.747 178.787 176.094 -0.089 0.000 1.051 97 V CA 2.461 64.741 62.300 -0.034 0.000 1.036 97 V CB -1.237 30.556 31.823 -0.049 0.000 0.654 97 V HN 0.601 nan 8.190 nan 0.000 0.451 98 T N -1.190 113.264 114.554 -0.166 0.000 2.720 98 T HA -0.276 4.074 4.350 0.000 0.000 0.268 98 T C 1.850 176.300 174.700 -0.417 0.000 1.037 98 T CA 2.151 64.024 62.100 -0.379 0.000 1.144 98 T CB -0.391 68.215 68.868 -0.437 0.000 0.864 98 T HN 0.702 nan 8.240 nan 0.000 0.444 99 H N 1.501 120.446 119.070 -0.207 0.000 2.352 99 H HA -0.040 4.516 4.556 0.000 0.000 0.299 99 H C 2.404 177.782 175.328 0.083 0.000 1.097 99 H CA 1.816 57.873 56.048 0.014 0.000 1.311 99 H CB -0.211 29.583 29.762 0.055 0.000 1.377 99 H HN 0.262 nan 8.280 nan 0.000 0.504 100 N N 0.065 118.834 118.700 0.116 0.000 2.120 100 N HA -0.155 4.585 4.740 0.000 0.000 0.188 100 N C 2.047 177.563 175.510 0.009 0.000 1.024 100 N CA 1.238 54.340 53.050 0.086 0.000 0.852 100 N CB -0.153 38.375 38.487 0.068 0.000 1.003 100 N HN 0.396 nan 8.380 nan 0.000 0.424 101 L N 0.769 121.957 121.223 -0.059 0.000 2.046 101 L HA -0.127 4.213 4.340 0.000 0.000 0.208 101 L C 1.820 178.721 176.870 0.052 0.000 1.077 101 L CA 1.560 56.382 54.840 -0.030 0.000 0.747 101 L CB -0.981 41.034 42.059 -0.074 0.000 0.896 101 L HN 0.180 nan 8.230 nan 0.000 0.432 102 Y N -1.668 118.499 120.300 -0.222 0.000 2.286 102 Y HA -0.054 4.495 4.550 0.000 0.000 0.293 102 Y C 1.723 177.224 175.900 -0.664 0.000 1.124 102 Y CA 0.670 58.479 58.100 -0.485 0.000 1.178 102 Y CB -0.792 37.250 38.460 -0.696 0.000 1.010 102 Y HN 0.252 nan 8.280 nan 0.000 0.536 103 Y N -0.619 119.634 120.300 -0.079 0.000 2.500 103 Y HA 0.214 4.764 4.550 0.000 0.000 0.246 103 Y C 0.338 176.211 175.900 -0.046 0.000 1.146 103 Y CA -0.483 57.550 58.100 -0.112 0.000 1.230 103 Y CB 0.320 38.618 38.460 -0.270 0.000 1.214 103 Y HN -0.035 nan 8.280 nan 0.000 0.526 104 D N 2.218 122.667 120.400 0.081 0.000 2.697 104 D HA -0.223 4.417 4.640 0.000 0.000 0.238 104 D C -0.200 176.150 176.300 0.084 0.000 1.152 104 D CA 1.678 55.717 54.000 0.064 0.000 0.666 104 D CB -0.694 40.133 40.800 0.045 0.000 1.037 104 D HN 0.750 nan 8.370 nan 0.000 0.423 105 E N -1.604 118.666 120.200 0.116 0.000 2.435 105 E HA 0.459 4.809 4.350 0.000 0.000 0.277 105 E C -1.466 175.214 176.600 0.133 0.000 1.106 105 E CA -1.116 55.348 56.400 0.107 0.000 0.868 105 E CB 0.407 30.184 29.700 0.128 0.000 1.454 105 E HN -0.098 nan 8.360 nan 0.000 0.452 106 D N 0.735 121.143 120.400 0.014 0.000 2.255 106 D HA 0.318 4.958 4.640 0.000 0.000 0.249 106 D C -0.525 175.749 176.300 -0.043 0.000 1.078 106 D CA -0.369 53.562 54.000 -0.115 0.000 0.896 106 D CB 1.311 41.807 40.800 -0.506 0.000 1.194 106 D HN 0.429 nan 8.370 nan 0.000 0.429 107 I N 1.772 122.321 120.570 -0.035 0.000 2.496 107 I HA 0.026 4.196 4.170 0.000 0.000 0.285 107 I C 0.300 176.351 176.117 -0.110 0.000 1.080 107 I CA -0.126 60.947 61.300 -0.378 0.000 1.404 107 I CB 0.147 37.972 38.000 -0.290 0.000 1.403 107 I HN 0.197 nan 8.210 nan 0.000 0.539 108 N N 4.655 123.223 118.700 -0.219 0.000 2.454 108 N HA 0.017 4.757 4.740 0.000 0.000 0.254 108 N C 1.149 176.598 175.510 -0.102 0.000 1.228 108 N CA -0.382 52.606 53.050 -0.104 0.000 0.900 108 N CB 1.136 39.554 38.487 -0.116 0.000 1.089 108 N HN 0.540 nan 8.380 nan 0.000 0.449 109 V N 1.651 121.545 119.914 -0.034 0.000 2.380 109 V HA -0.240 3.880 4.120 0.000 0.000 0.251 109 V C 2.215 178.172 176.094 -0.228 0.000 1.063 109 V CA 1.616 63.886 62.300 -0.050 0.000 1.055 109 V CB -0.542 31.366 31.823 0.143 0.000 0.657 109 V HN 0.768 nan 8.190 nan 0.000 0.455 110 E N 0.276 120.350 120.200 -0.210 0.000 2.072 110 E HA -0.169 4.181 4.350 0.000 0.000 0.191 110 E C 2.437 178.766 176.600 -0.451 0.000 0.985 110 E CA 1.540 57.660 56.400 -0.467 0.000 0.801 110 E CB -0.025 29.622 29.700 -0.088 0.000 0.750 110 E HN 0.616 nan 8.360 nan 0.000 0.452 111 S N 1.501 117.036 115.700 -0.276 0.000 2.356 111 S HA -0.128 4.342 4.470 0.000 0.000 0.223 111 S C 1.860 176.292 174.600 -0.280 0.000 1.032 111 S CA 0.724 58.778 58.200 -0.243 0.000 1.005 111 S CB -0.331 62.745 63.200 -0.208 0.000 0.867 111 S HN 0.315 nan 8.310 nan 0.000 0.449 112 L N 1.929 122.984 121.223 -0.280 0.000 2.042 112 L HA -0.131 4.209 4.340 0.000 0.000 0.210 112 L C 2.025 178.704 176.870 -0.319 0.000 1.076 112 L CA 2.002 56.694 54.840 -0.246 0.000 0.749 112 L CB -1.912 40.014 42.059 -0.222 0.000 0.893 112 L HN 0.291 nan 8.230 nan 0.000 0.432 113 T N -0.158 114.093 114.554 -0.504 0.000 2.708 113 T HA -0.225 4.125 4.350 0.000 0.000 0.266 113 T C 1.729 175.935 174.700 -0.824 0.000 1.037 113 T CA 1.691 63.374 62.100 -0.696 0.000 1.146 113 T CB -0.131 68.091 68.868 -1.077 0.000 0.865 113 T HN 0.323 nan 8.240 nan 0.000 0.435 114 Q N 1.273 120.528 119.800 -0.909 0.000 2.181 114 Q HA -0.080 4.260 4.340 0.000 0.000 0.205 114 Q C 2.381 178.209 176.000 -0.287 0.000 0.980 114 Q CA 1.911 57.324 55.803 -0.650 0.000 0.862 114 Q CB -0.811 27.727 28.738 -0.334 0.000 0.905 114 Q HN 0.431 nan 8.270 nan 0.000 0.429 115 S N -1.539 114.038 115.700 -0.205 0.000 2.355 115 S HA -0.094 4.376 4.470 0.000 0.000 0.222 115 S C 1.806 176.379 174.600 -0.045 0.000 1.031 115 S CA 1.252 59.440 58.200 -0.020 0.000 0.993 115 S CB -0.353 62.889 63.200 0.069 0.000 0.859 115 S HN 0.310 nan 8.310 nan 0.000 0.453 116 V N 1.093 120.927 119.914 -0.133 0.000 2.295 116 V HA -0.197 3.923 4.120 0.000 0.000 0.246 116 V C 2.559 178.534 176.094 -0.199 0.000 1.049 116 V CA 1.828 64.001 62.300 -0.212 0.000 1.024 116 V CB -1.014 30.692 31.823 -0.195 0.000 0.648 116 V HN 0.652 nan 8.190 nan 0.000 0.447 117 C N 0.165 119.359 119.300 -0.177 0.000 2.449 117 C HA -0.098 4.362 4.460 0.000 0.000 0.283 117 C C 2.291 177.280 174.990 -0.002 0.000 1.453 117 C CA 0.507 59.492 59.018 -0.056 0.000 1.779 117 C CB -1.288 26.454 27.740 0.005 0.000 1.779 117 C HN 0.583 nan 8.230 nan 0.000 0.546 118 D N 0.741 121.115 120.400 -0.044 0.000 2.224 118 D HA -0.010 4.630 4.640 0.000 0.000 0.205 118 D C 2.052 178.350 176.300 -0.002 0.000 0.965 118 D CA 0.800 54.794 54.000 -0.010 0.000 0.852 118 D CB -0.183 40.613 40.800 -0.007 0.000 0.947 118 D HN 0.451 nan 8.370 nan 0.000 0.494 119 L N 0.438 121.642 121.223 -0.032 0.000 2.109 119 L HA -0.057 4.283 4.340 0.000 0.000 0.207 119 L C 2.499 179.487 176.870 0.198 0.000 1.086 119 L CA 0.691 55.567 54.840 0.059 0.000 0.760 119 L CB -0.592 41.512 42.059 0.075 0.000 0.910 119 L HN -0.047 nan 8.230 nan 0.000 0.437 120 A N 1.176 124.146 122.820 0.250 0.000 1.883 120 A HA -0.292 4.028 4.320 0.000 0.000 0.226 120 A C 1.993 179.736 177.584 0.266 0.000 1.512 120 A CA 2.287 54.501 52.037 0.295 0.000 0.738 120 A CB -1.211 17.911 19.000 0.203 0.000 0.848 120 A HN 0.432 nan 8.150 nan 0.000 0.477 121 L N -0.694 120.638 121.223 0.182 0.000 2.645 121 L HA 0.051 4.391 4.340 0.000 0.000 0.235 121 L C 0.993 177.783 176.870 -0.133 0.000 1.150 121 L CA -0.106 54.797 54.840 0.105 0.000 0.911 121 L CB -0.285 41.763 42.059 -0.018 0.000 1.077 121 L HN 0.295 nan 8.230 nan 0.000 0.438 122 R N 1.293 121.796 120.500 0.005 0.000 4.792 122 R HA 0.161 4.501 4.340 0.000 0.000 0.205 122 R C -0.535 175.748 176.300 -0.028 0.000 1.875 122 R CA -0.024 56.041 56.100 -0.059 0.000 1.588 122 R CB -0.479 29.816 30.300 -0.009 0.000 1.401 122 R HN 0.165 nan 8.270 nan 0.000 0.834 126 R N 1.976 122.451 120.500 -0.040 0.000 2.853 126 R HA 0.117 4.457 4.340 0.000 0.000 0.238 126 R C -0.225 176.055 176.300 -0.033 0.000 1.538 126 R CA -0.379 55.692 56.100 -0.048 0.000 1.166 126 R CB -0.277 29.962 30.300 -0.101 0.000 1.201 126 R HN 0.108 nan 8.270 nan 0.000 0.606 127 L N 4.303 125.517 121.223 -0.015 0.000 2.328 127 L HA 0.387 4.727 4.340 0.000 0.000 0.280 127 L C -0.743 176.124 176.870 -0.006 0.000 1.111 127 L CA -0.033 54.803 54.840 -0.007 0.000 0.909 127 L CB 0.287 42.346 42.059 -0.001 0.000 1.277 127 L HN 0.742 nan 8.230 nan 0.000 0.433 128 M N 2.502 122.101 119.600 -0.001 0.000 2.319 128 M HA 0.138 4.618 4.480 0.000 0.000 0.265 128 M C 0.506 176.820 176.300 0.023 0.000 1.038 128 M CA -0.022 55.267 55.300 -0.017 0.000 0.946 128 M CB 1.938 34.502 32.600 -0.059 0.000 1.984 128 M HN 0.516 nan 8.290 nan 0.000 0.482 129 S N 3.979 119.676 115.700 -0.005 0.000 2.423 129 S HA 0.058 4.528 4.470 0.000 0.000 0.231 129 S C 0.546 175.145 174.600 -0.001 0.000 1.014 129 S CA 0.702 58.909 58.200 0.012 0.000 0.965 129 S CB -0.097 63.097 63.200 -0.010 0.000 0.785 129 S HN 0.805 nan 8.310 nan 0.000 0.495 130 R N -0.413 120.020 120.500 -0.112 0.000 2.764 130 R HA 0.688 5.028 4.340 0.000 0.000 0.270 130 R C -3.657 172.315 176.300 -0.546 0.000 1.014 130 R CA -2.246 53.670 56.100 -0.306 0.000 0.904 130 R CB 0.067 30.239 30.300 -0.214 0.000 1.236 130 R HN -0.042 nan 8.270 nan 0.000 0.466 131 P HA 0.121 nan 4.420 nan 0.000 0.273 131 P C -0.871 176.179 177.300 -0.415 0.000 1.250 131 P CA -0.259 62.392 63.100 -0.748 0.000 0.793 131 P CB 0.285 31.551 31.700 -0.723 0.000 1.011 132 F N -0.509 119.365 119.950 -0.127 0.000 2.459 132 F HA 0.339 4.866 4.527 -0.000 0.000 0.346 132 F C 1.806 177.568 175.800 -0.063 0.000 1.128 132 F CA 0.320 58.278 58.000 -0.069 0.000 1.268 132 F CB 0.224 39.201 39.000 -0.040 0.000 1.161 132 F HN 0.275 nan 8.300 nan 0.000 0.583 133 G N 1.763 110.658 108.800 0.159 0.000 3.949 133 G HA2 0.418 4.378 3.960 0.000 0.000 0.295 133 G HA3 0.418 4.378 3.960 0.000 0.000 0.295 133 G C -1.232 173.719 174.900 0.085 0.000 1.286 133 G CA -0.106 45.044 45.100 0.085 0.000 1.171 133 G HN 0.511 nan 8.290 nan 0.000 0.586 134 V N -0.406 119.568 119.914 0.101 0.000 2.924 134 V HA 0.796 4.916 4.120 0.000 0.000 0.300 134 V C -0.930 175.195 176.094 0.052 0.000 1.227 134 V CA -0.496 61.839 62.300 0.059 0.000 0.954 134 V CB 1.811 33.651 31.823 0.027 0.000 1.055 134 V HN 0.549 nan 8.190 nan 0.000 0.429 135 A N 6.438 129.301 122.820 0.070 0.000 2.282 135 A HA 0.968 5.288 4.320 0.000 0.000 0.319 135 A C -1.054 176.583 177.584 0.088 0.000 1.121 135 A CA -0.661 51.444 52.037 0.113 0.000 0.836 135 A CB 1.154 20.303 19.000 0.249 0.000 1.146 135 A HN 0.966 nan 8.150 nan 0.000 0.494 136 L N 0.810 122.101 121.223 0.114 0.000 2.370 136 L HA 0.499 4.839 4.340 0.000 0.000 0.266 136 L C -1.028 175.932 176.870 0.149 0.000 1.002 136 L CA -0.435 54.450 54.840 0.075 0.000 0.818 136 L CB 1.998 44.053 42.059 -0.006 0.000 1.325 136 L HN 0.557 nan 8.230 nan 0.000 0.418 137 L N 4.004 125.281 121.223 0.089 0.000 2.294 137 L HA 0.528 4.868 4.340 0.000 0.000 0.283 137 L C -0.681 176.241 176.870 0.087 0.000 1.015 137 L CA -0.310 54.590 54.840 0.099 0.000 0.831 137 L CB 1.559 43.636 42.059 0.029 0.000 1.217 137 L HN 0.459 nan 8.230 nan 0.000 0.420 138 I N 3.415 124.069 120.570 0.141 0.000 2.330 138 I HA 0.543 4.713 4.170 0.000 0.000 0.289 138 I C 0.157 176.382 176.117 0.180 0.000 1.001 138 I CA -0.250 61.116 61.300 0.110 0.000 1.193 138 I CB 1.720 39.764 38.000 0.073 0.000 1.345 138 I HN 0.583 nan 8.210 nan 0.000 0.461 139 A N 4.784 127.679 122.820 0.124 0.000 2.355 139 A HA 0.982 5.302 4.320 0.000 0.000 0.317 139 A C -0.172 177.508 177.584 0.160 0.000 1.094 139 A CA -0.402 51.733 52.037 0.164 0.000 0.764 139 A CB 1.698 20.791 19.000 0.155 0.000 1.230 139 A HN 0.848 nan 8.150 nan 0.000 0.448 140 G N 0.277 109.204 108.800 0.212 0.000 2.554 140 G HA2 0.554 4.514 3.960 0.000 0.000 0.306 140 G HA3 0.554 4.514 3.960 0.000 0.000 0.306 140 G C -1.758 173.320 174.900 0.298 0.000 1.320 140 G CA -0.408 44.817 45.100 0.208 0.000 0.800 140 G HN 1.095 nan 8.290 nan 0.000 0.481 141 H N 0.134 119.296 119.070 0.153 0.000 2.851 141 H HA 0.639 5.195 4.556 -0.000 0.000 0.372 141 H C -1.774 173.595 175.328 0.070 0.000 1.158 141 H CA -0.157 55.902 56.048 0.019 0.000 1.159 141 H CB 2.719 32.367 29.762 -0.190 0.000 1.757 141 H HN 0.784 nan 8.280 nan 0.000 0.546 142 D N 1.795 121.708 120.400 -0.812 0.000 2.654 142 D HA 0.322 4.962 4.640 0.000 0.000 0.231 142 D C 0.487 176.453 176.300 -0.558 0.000 1.239 142 D CA -0.143 53.592 54.000 -0.443 0.000 0.790 142 D CB 0.967 41.690 40.800 -0.128 0.000 1.480 142 D HN 0.502 nan 8.370 nan 0.000 0.442 143 A N 1.555 124.223 122.820 -0.253 0.000 1.958 143 A HA -0.220 4.100 4.320 0.000 0.000 0.221 143 A C 1.228 178.745 177.584 -0.112 0.000 1.178 143 A CA 2.099 54.057 52.037 -0.131 0.000 0.642 143 A CB -0.971 18.000 19.000 -0.047 0.000 0.816 143 A HN 0.718 nan 8.150 nan 0.000 0.453 144 D N -1.128 119.209 120.400 -0.104 0.000 2.352 144 D HA 0.347 4.987 4.640 0.000 0.000 0.232 144 D C 0.987 177.256 176.300 -0.052 0.000 1.055 144 D CA 0.788 54.752 54.000 -0.060 0.000 0.891 144 D CB 0.193 40.969 40.800 -0.041 0.000 0.897 144 D HN 0.504 nan 8.370 nan 0.000 0.529 145 G N -0.916 107.765 108.800 -0.198 0.000 3.107 145 G HA2 0.325 4.285 3.960 0.000 0.000 0.233 145 G HA3 0.325 4.285 3.960 0.000 0.000 0.233 145 G C -1.263 173.530 174.900 -0.179 0.000 1.168 145 G CA -0.819 44.133 45.100 -0.246 0.000 0.801 145 G HN -0.031 nan 8.290 nan 0.000 0.605 146 Y N 1.015 121.470 120.300 0.259 0.000 2.511 146 Y HA 0.475 5.025 4.550 0.000 0.000 0.332 146 Y C 0.871 176.835 175.900 0.107 0.000 1.177 146 Y CA 0.535 58.769 58.100 0.223 0.000 1.422 146 Y CB 0.738 39.326 38.460 0.213 0.000 1.271 146 Y HN 0.261 nan 8.280 nan 0.000 0.550 147 Q N 2.158 122.110 119.800 0.254 0.000 2.377 147 Q HA 0.618 4.958 4.340 0.000 0.000 0.279 147 Q C -1.954 174.069 176.000 0.038 0.000 1.049 147 Q CA -1.128 54.718 55.803 0.071 0.000 0.825 147 Q CB 2.997 31.786 28.738 0.085 0.000 1.401 147 Q HN 0.552 nan 8.270 nan 0.000 0.404 148 L N 1.702 122.826 121.223 -0.165 0.000 2.409 148 L HA 0.694 5.034 4.340 0.000 0.000 0.272 148 L C -2.009 174.721 176.870 -0.233 0.000 0.980 148 L CA -0.145 54.654 54.840 -0.068 0.000 0.826 148 L CB 1.125 43.175 42.059 -0.015 0.000 1.268 148 L HN 0.552 nan 8.230 nan 0.000 0.407 149 F N 3.085 123.149 119.950 0.190 0.000 2.563 149 F HA 0.450 4.977 4.527 0.000 0.000 0.316 149 F C -0.346 175.634 175.800 0.300 0.000 1.076 149 F CA -0.540 57.627 58.000 0.278 0.000 0.921 149 F CB 1.753 40.886 39.000 0.223 0.000 1.209 149 F HN 0.501 nan 8.300 nan 0.000 0.462 150 H N 1.839 121.194 119.070 0.474 0.000 2.638 150 H HA 0.743 5.299 4.556 0.000 0.000 0.317 150 H C -1.406 174.123 175.328 0.336 0.000 1.006 150 H CA -0.827 55.394 56.048 0.289 0.000 1.222 150 H CB 1.050 30.931 29.762 0.199 0.000 1.419 150 H HN 0.792 nan 8.280 nan 0.000 0.489 151 A N 5.516 128.422 122.820 0.143 0.000 2.260 151 A HA 0.319 4.639 4.320 0.000 0.000 0.314 151 A C -0.348 177.175 177.584 -0.101 0.000 1.257 151 A CA -0.687 51.370 52.037 0.033 0.000 0.871 151 A CB 0.630 19.640 19.000 0.016 0.000 1.166 151 A HN 0.868 nan 8.150 nan 0.000 0.522 152 E N 2.822 122.947 120.200 -0.125 0.000 2.232 152 E HA 0.331 4.681 4.350 0.000 0.000 0.264 152 E C -2.057 174.568 176.600 0.042 0.000 0.973 152 E CA -1.965 54.389 56.400 -0.075 0.000 0.849 152 E CB 1.150 30.784 29.700 -0.109 0.000 1.198 152 E HN 0.334 nan 8.360 nan 0.000 0.407 153 P HA -0.126 nan 4.420 nan 0.000 0.236 153 P C 0.866 178.241 177.300 0.124 0.000 1.172 153 P CA 0.917 64.101 63.100 0.139 0.000 0.759 153 P CB 0.118 31.879 31.700 0.103 0.000 0.843 154 S N -2.228 113.530 115.700 0.097 0.000 2.496 154 S HA 0.197 4.667 4.470 0.000 0.000 0.224 154 S C 1.817 176.486 174.600 0.115 0.000 0.996 154 S CA 0.711 58.972 58.200 0.103 0.000 0.927 154 S CB -0.976 62.272 63.200 0.080 0.000 0.774 154 S HN 0.262 nan 8.310 nan 0.000 0.524 155 G N 1.106 109.977 108.800 0.119 0.000 2.194 155 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 155 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 155 G C 0.264 175.254 174.900 0.151 0.000 0.987 155 G CA 0.235 45.411 45.100 0.126 0.000 0.635 155 G HN 1.229 nan 8.290 nan 0.000 0.520 156 T N -0.507 114.115 114.554 0.113 0.000 2.907 156 T HA 0.747 5.097 4.350 0.000 0.000 0.284 156 T C -0.256 174.533 174.700 0.148 0.000 1.004 156 T CA -0.145 61.991 62.100 0.061 0.000 1.063 156 T CB 1.591 70.455 68.868 -0.006 0.000 0.992 156 T HN 1.473 nan 8.240 nan 0.000 0.483 157 F N 0.307 120.240 119.950 -0.027 0.000 2.561 157 F HA 0.731 5.258 4.527 0.000 0.000 0.313 157 F C -1.691 174.187 175.800 0.129 0.000 1.126 157 F CA -1.707 56.334 58.000 0.068 0.000 0.918 157 F CB 0.952 39.969 39.000 0.029 0.000 1.199 157 F HN 0.538 nan 8.300 nan 0.000 0.444 158 Y N 2.176 122.637 120.300 0.268 0.000 2.487 158 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 158 Y C 0.074 176.139 175.900 0.275 0.000 1.076 158 Y CA -0.873 57.315 58.100 0.146 0.000 1.115 158 Y CB 1.808 40.315 38.460 0.078 0.000 1.235 158 Y HN 0.730 nan 8.280 nan 0.000 0.468 159 R N 2.324 122.916 120.500 0.153 0.000 2.368 159 R HA 0.441 4.781 4.340 0.000 0.000 0.302 159 R C -1.888 174.278 176.300 -0.222 0.000 1.002 159 R CA -0.298 55.699 56.100 -0.171 0.000 0.929 159 R CB 0.594 30.697 30.300 -0.329 0.000 1.073 159 R HN 0.700 nan 8.270 nan 0.000 0.464 160 Y N 1.251 121.434 120.300 -0.194 0.000 2.576 160 Y HA 0.257 4.807 4.550 -0.000 0.000 0.346 160 Y C 0.668 176.381 175.900 -0.312 0.000 1.018 160 Y CA -0.765 57.208 58.100 -0.212 0.000 1.050 160 Y CB 2.292 40.654 38.460 -0.162 0.000 1.280 160 Y HN 0.654 nan 8.280 nan 0.000 0.474 161 N N 0.498 119.002 118.700 -0.325 0.000 2.415 161 N HA 0.397 5.137 4.740 0.000 0.000 0.176 161 N C -0.630 174.554 175.510 -0.544 0.000 1.042 161 N CA 0.570 53.219 53.050 -0.668 0.000 0.902 161 N CB 0.499 37.961 38.487 -1.708 0.000 0.986 161 N HN 0.570 nan 8.380 nan 0.000 0.447 162 A N 0.321 122.939 122.820 -0.338 0.000 2.605 162 A HA 0.690 5.010 4.320 0.000 0.000 0.294 162 A C -1.594 175.894 177.584 -0.161 0.000 1.062 162 A CA -0.557 51.372 52.037 -0.180 0.000 0.682 162 A CB 1.652 20.569 19.000 -0.137 0.000 1.278 162 A HN -0.004 nan 8.150 nan 0.000 0.410 163 K N 0.041 120.309 120.400 -0.220 0.000 2.578 163 K HA 0.759 5.079 4.320 0.000 0.000 0.269 163 K C -1.513 174.898 176.600 -0.315 0.000 0.941 163 K CA 0.520 56.556 56.287 -0.417 0.000 0.847 163 K CB 1.933 33.940 32.500 -0.821 0.000 1.397 163 K HN 1.952 nan 8.250 nan 0.000 0.422 164 A N 4.121 126.746 122.820 -0.324 0.000 2.356 164 A HA 0.830 5.150 4.320 0.000 0.000 0.310 164 A C -0.880 176.540 177.584 -0.273 0.000 1.075 164 A CA -0.779 51.120 52.037 -0.231 0.000 0.746 164 A CB 0.307 19.219 19.000 -0.146 0.000 1.221 164 A HN 0.758 nan 8.150 nan 0.000 0.443 165 I N -0.520 119.917 120.570 -0.222 0.000 2.730 165 I HA 0.976 5.146 4.170 0.000 0.000 0.298 165 I C 0.247 176.306 176.117 -0.097 0.000 1.089 165 I CA -0.395 60.789 61.300 -0.193 0.000 1.041 165 I CB 2.227 40.097 38.000 -0.217 0.000 1.235 165 I HN 1.602 nan 8.210 nan 0.000 0.423 166 G N 3.113 111.877 108.800 -0.060 0.000 2.422 166 G HA2 -0.112 3.848 3.960 0.000 0.000 0.607 166 G HA3 -0.112 3.848 3.960 0.000 0.000 0.607 166 G C 0.313 175.197 174.900 -0.027 0.000 1.270 166 G CA -0.049 45.032 45.100 -0.032 0.000 0.992 166 G HN 1.370 nan 8.290 nan 0.000 0.499 167 S N -1.138 114.551 115.700 -0.018 0.000 2.380 167 S HA 0.026 4.496 4.470 0.000 0.000 0.229 167 S C 2.113 176.701 174.600 -0.019 0.000 1.043 167 S CA 2.376 60.568 58.200 -0.014 0.000 1.038 167 S CB -0.429 62.765 63.200 -0.010 0.000 0.872 167 S HN 2.275 nan 8.310 nan 0.000 0.456 168 G N 0.812 109.597 108.800 -0.025 0.000 3.702 168 G HA2 0.389 4.349 3.960 0.000 0.000 0.288 168 G HA3 0.389 4.349 3.960 0.000 0.000 0.288 168 G C 1.075 175.952 174.900 -0.038 0.000 1.193 168 G CA 0.281 45.366 45.100 -0.026 0.000 0.952 168 G HN 0.639 nan 8.290 nan 0.000 0.544 169 S N 1.255 116.927 115.700 -0.047 0.000 2.355 169 S HA -0.163 4.307 4.470 0.000 0.000 0.222 169 S C 2.107 176.672 174.600 -0.059 0.000 1.031 169 S CA 1.403 59.561 58.200 -0.069 0.000 0.993 169 S CB -0.224 62.922 63.200 -0.090 0.000 0.859 169 S HN 0.467 nan 8.310 nan 0.000 0.453 170 E N 2.588 122.765 120.200 -0.039 0.000 2.085 170 E HA -0.095 4.255 4.350 0.000 0.000 0.194 170 E C 2.146 178.731 176.600 -0.024 0.000 0.994 170 E CA 1.621 58.004 56.400 -0.029 0.000 0.801 170 E CB -1.477 28.213 29.700 -0.017 0.000 0.743 170 E HN 0.566 nan 8.360 nan 0.000 0.453 171 G N 1.518 110.305 108.800 -0.022 0.000 2.434 171 G HA2 -0.127 3.833 3.960 0.000 0.000 0.214 171 G HA3 -0.127 3.833 3.960 0.000 0.000 0.214 171 G C 1.896 176.785 174.900 -0.019 0.000 1.202 171 G CA 1.803 46.893 45.100 -0.016 0.000 0.788 171 G HN 0.511 nan 8.290 nan 0.000 0.539 172 A N 0.149 122.952 122.820 -0.028 0.000 1.940 172 A HA -0.153 4.167 4.320 0.000 0.000 0.219 172 A C 2.328 179.892 177.584 -0.033 0.000 1.176 172 A CA 2.414 54.433 52.037 -0.030 0.000 0.631 172 A CB -0.505 18.469 19.000 -0.043 0.000 0.814 172 A HN 0.424 nan 8.150 nan 0.000 0.446 173 Q N -0.221 119.551 119.800 -0.047 0.000 2.124 173 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 173 Q C 2.044 178.034 176.000 -0.017 0.000 0.977 173 Q CA 2.053 57.826 55.803 -0.050 0.000 0.850 173 Q CB -0.615 28.083 28.738 -0.068 0.000 0.901 173 Q HN 0.576 nan 8.270 nan 0.000 0.429 174 A N -0.115 122.699 122.820 -0.011 0.000 1.902 174 A HA -0.203 4.117 4.320 0.000 0.000 0.217 174 A C 2.027 179.619 177.584 0.013 0.000 1.181 174 A CA 1.750 53.788 52.037 0.003 0.000 0.623 174 A CB -0.661 18.339 19.000 0.000 0.000 0.818 174 A HN 0.428 nan 8.150 nan 0.000 0.443 175 E N 0.179 120.384 120.200 0.009 0.000 2.031 175 E HA -0.122 4.228 4.350 0.000 0.000 0.193 175 E C 1.893 178.516 176.600 0.038 0.000 0.994 175 E CA 1.250 57.661 56.400 0.018 0.000 0.800 175 E CB -0.418 29.288 29.700 0.010 0.000 0.752 175 E HN 0.588 nan 8.360 nan 0.000 0.447 176 L N 0.154 121.399 121.223 0.037 0.000 2.129 176 L HA -0.201 4.139 4.340 0.000 0.000 0.212 176 L C 2.378 179.317 176.870 0.115 0.000 1.087 176 L CA 0.480 55.364 54.840 0.074 0.000 0.757 176 L CB -0.499 41.581 42.059 0.033 0.000 0.896 176 L HN 0.270 nan 8.230 nan 0.000 0.434 177 L N 0.273 121.541 121.223 0.075 0.000 2.042 177 L HA -0.215 4.125 4.340 0.000 0.000 0.210 177 L C 2.244 179.180 176.870 0.110 0.000 1.076 177 L CA 1.916 56.808 54.840 0.087 0.000 0.749 177 L CB -1.072 41.017 42.059 0.049 0.000 0.893 177 L HN 0.448 nan 8.230 nan 0.000 0.432 178 N N -0.765 117.984 118.700 0.081 0.000 2.368 178 N HA -0.089 4.651 4.740 0.000 0.000 0.176 178 N C 1.568 177.120 175.510 0.070 0.000 1.021 178 N CA 0.565 53.656 53.050 0.067 0.000 0.888 178 N CB 0.127 38.638 38.487 0.040 0.000 0.995 178 N HN 0.357 nan 8.380 nan 0.000 0.437 179 E N -0.014 120.236 120.200 0.084 0.000 2.158 179 E HA -0.068 4.282 4.350 0.000 0.000 0.191 179 E C 0.730 177.377 176.600 0.078 0.000 0.982 179 E CA 0.081 56.520 56.400 0.066 0.000 0.823 179 E CB -0.035 29.702 29.700 0.062 0.000 0.766 179 E HN 0.326 nan 8.360 nan 0.000 0.468 185 T N -1.382 113.129 114.554 -0.071 0.000 2.927 185 T HA 0.401 4.751 4.350 0.000 0.000 0.281 185 T C 0.744 175.420 174.700 -0.040 0.000 0.998 185 T CA -0.640 61.431 62.100 -0.050 0.000 1.019 185 T CB 1.587 70.431 68.868 -0.040 0.000 1.061 185 T HN 0.493 nan 8.240 nan 0.000 0.518 186 L N 1.026 122.225 121.223 -0.039 0.000 2.042 186 L HA 0.006 4.346 4.340 0.000 0.000 0.210 186 L C 2.632 179.502 176.870 0.000 0.000 1.076 186 L CA 1.835 56.658 54.840 -0.029 0.000 0.749 186 L CB -0.769 41.270 42.059 -0.034 0.000 0.893 186 L HN 0.721 nan 8.230 nan 0.000 0.432 187 K N -0.429 119.969 120.400 -0.004 0.000 2.063 187 K HA -0.199 4.121 4.320 0.000 0.000 0.208 187 K C 1.958 178.561 176.600 0.004 0.000 1.048 187 K CA 1.872 58.162 56.287 0.006 0.000 0.928 187 K CB -0.139 32.356 32.500 -0.008 0.000 0.713 187 K HN 0.554 nan 8.250 nan 0.000 0.442 188 E N 0.435 120.628 120.200 -0.011 0.000 2.031 188 E HA -0.178 4.172 4.350 0.000 0.000 0.193 188 E C 2.088 178.687 176.600 -0.002 0.000 0.994 188 E CA 1.078 57.469 56.400 -0.015 0.000 0.800 188 E CB -0.163 29.515 29.700 -0.037 0.000 0.752 188 E HN 0.285 nan 8.360 nan 0.000 0.447 189 A N 1.643 124.465 122.820 0.003 0.000 1.917 189 A HA -0.292 4.028 4.320 0.000 0.000 0.219 189 A C 1.956 179.553 177.584 0.021 0.000 1.182 189 A CA 1.812 53.863 52.037 0.024 0.000 0.633 189 A CB -0.557 18.461 19.000 0.031 0.000 0.819 189 A HN 0.218 nan 8.150 nan 0.000 0.448 190 E N -0.595 119.622 120.200 0.027 0.000 2.023 190 E HA -0.207 4.143 4.350 0.000 0.000 0.196 190 E C 1.922 178.540 176.600 0.029 0.000 1.003 190 E CA 1.299 57.724 56.400 0.041 0.000 0.809 190 E CB -0.330 29.429 29.700 0.098 0.000 0.755 190 E HN 0.399 nan 8.360 nan 0.000 0.449 191 L N 0.704 121.943 121.223 0.026 0.000 2.012 191 L HA -0.192 4.148 4.340 0.000 0.000 0.210 191 L C 2.438 179.314 176.870 0.012 0.000 1.073 191 L CA 1.289 56.139 54.840 0.017 0.000 0.748 191 L CB -1.208 40.857 42.059 0.010 0.000 0.891 191 L HN 0.220 nan 8.230 nan 0.000 0.431 192 L N -0.875 120.355 121.223 0.012 0.000 2.043 192 L HA -0.205 4.135 4.340 0.000 0.000 0.212 192 L C 2.508 179.386 176.870 0.013 0.000 1.075 192 L CA 1.590 56.440 54.840 0.015 0.000 0.752 192 L CB -0.704 41.371 42.059 0.026 0.000 0.891 192 L HN 0.044 nan 8.230 nan 0.000 0.432 193 V N -1.165 118.754 119.914 0.009 0.000 2.379 193 V HA -0.230 3.890 4.120 0.000 0.000 0.245 193 V C 2.452 178.541 176.094 -0.009 0.000 1.044 193 V CA 1.246 63.544 62.300 -0.005 0.000 1.036 193 V CB -0.440 31.371 31.823 -0.020 0.000 0.664 193 V HN 0.361 nan 8.190 nan 0.000 0.453 194 L N 0.246 121.467 121.223 -0.003 0.000 2.083 194 L HA -0.169 4.171 4.340 0.000 0.000 0.209 194 L C 2.379 179.248 176.870 -0.000 0.000 1.083 194 L CA 1.946 56.785 54.840 -0.001 0.000 0.752 194 L CB -0.913 41.152 42.059 0.011 0.000 0.899 194 L HN 0.308 nan 8.230 nan 0.000 0.433 195 K N -0.566 119.835 120.400 0.002 0.000 2.001 195 K HA -0.151 4.169 4.320 0.000 0.000 0.208 195 K C 1.996 178.595 176.600 -0.001 0.000 1.048 195 K CA 1.383 57.671 56.287 0.001 0.000 0.932 195 K CB -0.028 32.474 32.500 0.003 0.000 0.715 195 K HN 0.165 nan 8.250 nan 0.000 0.437 196 I N 2.076 122.645 120.570 -0.002 0.000 2.264 196 I HA -0.269 3.901 4.170 0.000 0.000 0.248 196 I C 2.406 178.516 176.117 -0.011 0.000 1.111 196 I CA 1.198 62.495 61.300 -0.006 0.000 1.382 196 I CB -1.260 36.736 38.000 -0.007 0.000 1.060 196 I HN 0.255 nan 8.210 nan 0.000 0.418 197 L N 0.551 121.766 121.223 -0.013 0.000 2.012 197 L HA -0.239 4.101 4.340 0.000 0.000 0.210 197 L C 2.681 179.544 176.870 -0.011 0.000 1.073 197 L CA 1.546 56.377 54.840 -0.015 0.000 0.748 197 L CB -0.575 41.474 42.059 -0.016 0.000 0.891 197 L HN 0.253 nan 8.230 nan 0.000 0.431 198 K N -0.081 120.315 120.400 -0.007 0.000 2.103 198 K HA -0.236 4.084 4.320 0.000 0.000 0.207 198 K C 2.084 178.681 176.600 -0.005 0.000 1.048 198 K CA 1.499 57.783 56.287 -0.005 0.000 0.930 198 K CB 0.031 32.530 32.500 -0.002 0.000 0.716 198 K HN 0.405 nan 8.250 nan 0.000 0.444 199 Q N -0.071 119.726 119.800 -0.005 0.000 2.079 199 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 199 Q C 2.102 178.098 176.000 -0.007 0.000 0.974 199 Q CA 1.695 57.495 55.803 -0.005 0.000 0.840 199 Q CB 0.121 28.856 28.738 -0.005 0.000 0.898 199 Q HN 0.376 nan 8.270 nan 0.000 0.430 200 V N -2.864 117.044 119.914 -0.010 0.000 3.354 200 V HA 0.129 4.249 4.120 0.000 0.000 0.258 200 V C 1.038 177.126 176.094 -0.010 0.000 1.159 200 V CA 0.182 62.475 62.300 -0.012 0.000 1.125 200 V CB -0.273 31.540 31.823 -0.017 0.000 0.774 200 V HN 0.131 nan 8.190 nan 0.000 0.464 201 M N 1.669 121.263 119.600 -0.010 0.000 2.238 201 M HA 0.249 4.729 4.480 0.000 0.000 0.347 201 M C 0.639 176.936 176.300 -0.006 0.000 1.173 201 M CA 0.268 55.563 55.300 -0.008 0.000 1.147 201 M CB 0.498 33.094 32.600 -0.007 0.000 1.547 201 M HN 0.295 nan 8.290 nan 0.000 0.455 206 K N 1.909 122.309 120.400 -0.001 0.000 2.310 206 K HA 0.267 4.587 4.320 0.000 0.000 0.290 206 K C 0.128 176.728 176.600 -0.000 0.000 1.077 206 K CA -0.327 55.959 56.287 -0.001 0.000 0.922 206 K CB 0.300 32.800 32.500 -0.000 0.000 1.057 206 K HN 0.576 nan 8.250 nan 0.000 0.479 207 L N 5.699 126.921 121.223 -0.000 0.000 2.584 207 L HA -0.046 4.294 4.340 0.000 0.000 0.272 207 L C -0.476 176.396 176.870 0.002 0.000 1.195 207 L CA 0.576 55.416 54.840 0.000 0.000 0.920 207 L CB 0.145 42.203 42.059 -0.001 0.000 1.173 207 L HN 0.834 nan 8.230 nan 0.000 0.489 208 D N 3.791 124.193 120.400 0.004 0.000 2.610 208 D HA 0.125 4.765 4.640 0.000 0.000 0.271 208 D C -0.910 175.395 176.300 0.008 0.000 1.174 208 D CA -0.744 53.259 54.000 0.006 0.000 0.949 208 D CB 0.722 41.524 40.800 0.005 0.000 1.430 208 D HN 0.497 nan 8.370 nan 0.000 0.467 209 E N 0.893 121.099 120.200 0.011 0.000 1.858 209 E HA 0.364 4.714 4.350 0.000 0.000 0.278 209 E C 0.192 176.800 176.600 0.014 0.000 1.172 209 E CA -0.084 56.325 56.400 0.016 0.000 1.127 209 E CB -1.179 28.532 29.700 0.019 0.000 1.084 209 E HN 0.802 nan 8.360 nan 0.000 0.455 210 A N 2.595 125.415 122.820 0.001 0.000 2.864 210 A HA -0.249 4.071 4.320 0.000 0.000 0.544 210 A C -0.082 177.500 177.584 -0.003 0.000 2.022 210 A CA 1.332 53.367 52.037 -0.003 0.000 2.336 210 A CB -0.502 18.495 19.000 -0.005 0.000 1.428 210 A HN 0.866 nan 8.150 nan 0.000 0.609 211 Q N 0.199 119.989 119.800 -0.015 0.000 2.315 211 Q HA 0.747 5.087 4.340 0.000 0.000 0.273 211 Q C -1.408 174.547 176.000 -0.075 0.000 1.053 211 Q CA -0.818 54.970 55.803 -0.024 0.000 0.817 211 Q CB 1.356 30.087 28.738 -0.011 0.000 1.326 211 Q HN 0.871 nan 8.270 nan 0.000 0.423 212 L N 1.658 122.801 121.223 -0.133 0.000 2.304 212 L HA 0.801 5.141 4.340 0.000 0.000 0.268 212 L C -0.437 176.077 176.870 -0.592 0.000 1.010 212 L CA -0.629 54.006 54.840 -0.342 0.000 0.813 212 L CB 2.123 43.947 42.059 -0.392 0.000 1.315 212 L HN 0.954 nan 8.230 nan 0.000 0.445 213 S N -0.366 114.840 115.700 -0.823 0.000 2.611 213 S HA 0.655 5.125 4.470 0.000 0.000 0.270 213 S C -1.025 173.221 174.600 -0.591 0.000 1.131 213 S CA -0.804 56.923 58.200 -0.789 0.000 0.826 213 S CB 1.246 64.184 63.200 -0.436 0.000 1.095 213 S HN 1.039 nan 8.310 nan 0.000 0.461 214 C N 0.918 119.983 119.300 -0.392 0.000 3.314 214 C HA 0.915 5.375 4.460 0.000 0.000 0.344 214 C C -1.609 173.363 174.990 -0.029 0.000 1.461 214 C CA -0.696 58.249 59.018 -0.122 0.000 1.249 214 C CB 0.874 28.613 27.740 -0.001 0.000 1.632 214 C HN 1.323 nan 8.230 nan 0.000 0.452 215 I N 2.915 123.551 120.570 0.109 0.000 2.548 215 I HA 0.664 4.834 4.170 0.000 0.000 0.287 215 I C -0.473 175.791 176.117 0.244 0.000 1.103 215 I CA 0.281 61.718 61.300 0.228 0.000 1.049 215 I CB 1.790 40.008 38.000 0.363 0.000 1.232 215 I HN 1.217 nan 8.210 nan 0.000 0.429 216 T N 3.169 117.863 114.554 0.234 0.000 2.893 216 T HA 0.398 4.748 4.350 0.000 0.000 0.291 216 T C 0.860 175.692 174.700 0.219 0.000 1.028 216 T CA -0.766 61.498 62.100 0.272 0.000 0.995 216 T CB 2.517 71.454 68.868 0.115 0.000 1.051 216 T HN 0.728 nan 8.240 nan 0.000 0.470 217 K N 0.664 121.125 120.400 0.101 0.000 2.074 217 K HA -0.230 4.090 4.320 0.000 0.000 0.209 217 K C 2.099 178.683 176.600 -0.026 0.000 1.048 217 K CA 1.651 57.806 56.287 -0.219 0.000 0.926 217 K CB -0.094 32.050 32.500 -0.594 0.000 0.713 217 K HN 0.769 nan 8.250 nan 0.000 0.444 218 Q N 0.197 120.010 119.800 0.020 0.000 2.016 218 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 218 Q C 0.441 176.469 176.000 0.045 0.000 0.978 218 Q CA 2.259 58.079 55.803 0.029 0.000 0.833 218 Q CB 0.188 28.942 28.738 0.028 0.000 0.895 218 Q HN 0.418 nan 8.270 nan 0.000 0.427 219 D N -1.040 119.396 120.400 0.060 0.000 2.398 219 D HA 0.259 4.899 4.640 0.000 0.000 0.210 219 D C 0.367 176.725 176.300 0.096 0.000 1.094 219 D CA 0.589 54.627 54.000 0.063 0.000 0.839 219 D CB 0.973 41.797 40.800 0.041 0.000 0.963 219 D HN 0.491 nan 8.370 nan 0.000 0.506 220 G N 1.304 110.184 108.800 0.133 0.000 2.645 220 G HA2 -0.296 3.664 3.960 0.000 0.000 0.239 220 G HA3 -0.296 3.664 3.960 0.000 0.000 0.239 220 G C -0.410 174.621 174.900 0.218 0.000 1.331 220 G CA -0.619 44.599 45.100 0.198 0.000 0.890 220 G HN 0.265 nan 8.290 nan 0.000 0.572 221 F N 2.061 122.077 119.950 0.109 0.000 2.504 221 F HA 0.618 5.145 4.527 -0.000 0.000 0.369 221 F C 0.476 176.328 175.800 0.086 0.000 1.082 221 F CA -0.006 58.047 58.000 0.089 0.000 1.216 221 F CB 0.583 39.620 39.000 0.062 0.000 1.108 221 F HN 0.373 nan 8.300 nan 0.000 0.554 222 K N 7.863 127.874 120.400 -0.649 0.000 2.464 222 K HA 0.449 4.769 4.320 0.000 0.000 0.253 222 K C -1.083 175.165 176.600 -0.587 0.000 0.933 222 K CA -0.597 55.434 56.287 -0.426 0.000 0.801 222 K CB 2.521 34.966 32.500 -0.092 0.000 1.271 222 K HN 0.630 nan 8.250 nan 0.000 0.430 223 I N 3.271 123.650 120.570 -0.319 0.000 2.312 223 I HA 0.254 4.424 4.170 0.000 0.000 0.290 223 I C 0.035 176.199 176.117 0.079 0.000 1.008 223 I CA -0.855 60.338 61.300 -0.178 0.000 1.226 223 I CB 0.539 38.505 38.000 -0.056 0.000 1.371 223 I HN 0.385 nan 8.210 nan 0.000 0.468 224 Y N 5.296 125.519 120.300 -0.129 0.000 2.632 224 Y HA -0.042 4.508 4.550 0.000 0.000 0.329 224 Y C 1.035 176.904 175.900 -0.051 0.000 1.174 224 Y CA -1.125 56.926 58.100 -0.081 0.000 1.469 224 Y CB 0.398 38.817 38.460 -0.068 0.000 1.242 224 Y HN 0.576 nan 8.280 nan 0.000 0.540 225 D N 2.303 122.762 120.400 0.097 0.000 2.344 225 D HA -0.038 4.602 4.640 0.000 0.000 0.244 225 D C 0.145 176.476 176.300 0.052 0.000 1.134 225 D CA -0.338 53.693 54.000 0.052 0.000 0.930 225 D CB 0.690 41.501 40.800 0.020 0.000 1.175 225 D HN 0.631 nan 8.370 nan 0.000 0.437 226 N N 0.210 118.931 118.700 0.036 0.000 2.091 226 N HA -0.231 4.509 4.740 0.000 0.000 0.193 226 N C 1.173 176.696 175.510 0.022 0.000 1.021 226 N CA 1.422 54.491 53.050 0.030 0.000 0.862 226 N CB -0.034 38.466 38.487 0.020 0.000 1.018 226 N HN 0.476 nan 8.380 nan 0.000 0.429 227 E N 1.032 121.238 120.200 0.009 0.000 2.077 227 E HA -0.164 4.186 4.350 0.000 0.000 0.193 227 E C 1.805 178.400 176.600 -0.009 0.000 0.989 227 E CA 0.970 57.369 56.400 -0.002 0.000 0.800 227 E CB -0.046 29.648 29.700 -0.009 0.000 0.746 227 E HN 0.293 nan 8.360 nan 0.000 0.452 228 K N -0.105 120.284 120.400 -0.018 0.000 2.057 228 K HA -0.128 4.192 4.320 0.000 0.000 0.207 228 K C 1.875 178.472 176.600 -0.006 0.000 1.049 228 K CA 1.719 57.975 56.287 -0.052 0.000 0.931 228 K CB -0.101 32.322 32.500 -0.128 0.000 0.714 228 K HN 0.078 nan 8.250 nan 0.000 0.440 229 T N 0.613 115.200 114.554 0.056 0.000 2.812 229 T HA -0.039 4.311 4.350 0.000 0.000 0.264 229 T C 1.847 176.574 174.700 0.044 0.000 1.042 229 T CA 1.076 63.229 62.100 0.090 0.000 1.140 229 T CB -0.295 68.635 68.868 0.104 0.000 0.870 229 T HN 0.408 nan 8.240 nan 0.000 0.445 230 A N 1.919 124.755 122.820 0.026 0.000 1.927 230 A HA -0.249 4.071 4.320 0.000 0.000 0.220 230 A C 2.166 179.755 177.584 0.009 0.000 1.185 230 A CA 2.034 54.079 52.037 0.015 0.000 0.639 230 A CB -0.657 18.348 19.000 0.009 0.000 0.820 230 A HN 0.623 nan 8.150 nan 0.000 0.451 231 E N -0.396 119.805 120.200 0.003 0.000 2.077 231 E HA -0.132 4.218 4.350 0.000 0.000 0.193 231 E C 1.943 178.544 176.600 0.001 0.000 0.989 231 E CA 1.108 57.506 56.400 -0.004 0.000 0.800 231 E CB -0.303 29.386 29.700 -0.017 0.000 0.746 231 E HN 0.631 nan 8.360 nan 0.000 0.452 232 L N 1.056 122.286 121.223 0.010 0.000 2.191 232 L HA -0.078 4.262 4.340 0.000 0.000 0.212 232 L C 1.541 178.423 176.870 0.020 0.000 1.103 232 L CA 0.366 55.219 54.840 0.021 0.000 0.769 232 L CB -0.169 41.921 42.059 0.052 0.000 0.908 232 L HN 0.098 nan 8.230 nan 0.000 0.438 236 E N 1.472 121.672 120.200 0.000 0.000 2.204 236 E HA -0.136 4.214 4.350 0.000 0.000 0.195 236 E C 1.761 178.361 176.600 -0.000 0.000 0.990 236 E CA 1.022 57.422 56.400 -0.002 0.000 0.821 236 E CB 0.161 29.860 29.700 -0.002 0.000 0.750 236 E HN 0.393 nan 8.360 nan 0.000 0.477 237 L N 0.827 122.052 121.223 0.003 0.000 2.068 237 L HA -0.128 4.212 4.340 0.000 0.000 0.204 237 L C 2.571 179.441 176.870 0.001 0.000 1.076 237 L CA 1.426 56.267 54.840 0.002 0.000 0.753 237 L CB -0.407 41.655 42.059 0.005 0.000 0.910 237 L HN 0.117 nan 8.230 nan 0.000 0.439 238 K N 0.179 120.579 120.400 0.001 0.000 2.113 238 K HA -0.252 4.068 4.320 0.000 0.000 0.208 238 K C 1.766 178.365 176.600 -0.002 0.000 1.047 238 K CA 1.928 58.215 56.287 -0.000 0.000 0.928 238 K CB 0.010 32.510 32.500 -0.000 0.000 0.716 238 K HN 0.428 nan 8.250 nan 0.000 0.446 239 E N 0.197 120.396 120.200 -0.002 0.000 2.072 239 E HA -0.143 4.207 4.350 0.000 0.000 0.191 239 E C 1.930 178.528 176.600 -0.004 0.000 0.985 239 E CA 1.171 57.569 56.400 -0.003 0.000 0.801 239 E CB 0.120 29.817 29.700 -0.004 0.000 0.750 239 E HN 0.266 nan 8.360 nan 0.000 0.452 240 K N 0.636 121.033 120.400 -0.004 0.000 2.283 240 K HA -0.100 4.220 4.320 0.000 0.000 0.202 240 K C 1.897 178.495 176.600 -0.004 0.000 1.048 240 K CA 0.776 57.060 56.287 -0.005 0.000 0.948 240 K CB 0.090 32.587 32.500 -0.005 0.000 0.742 240 K HN 0.181 nan 8.250 nan 0.000 0.458 241 E N 0.591 120.789 120.200 -0.003 0.000 2.051 241 E HA -0.068 4.282 4.350 0.000 0.000 0.189 241 E C 1.959 178.557 176.600 -0.003 0.000 0.979 241 E CA 0.704 57.103 56.400 -0.003 0.000 0.803 241 E CB 0.010 29.709 29.700 -0.002 0.000 0.761 241 E HN 0.240 nan 8.360 nan 0.000 0.451 242 A N 1.393 124.212 122.820 -0.003 0.000 2.172 242 A HA 0.036 4.356 4.320 0.000 0.000 0.216 242 A C 2.209 179.791 177.584 -0.003 0.000 1.154 242 A CA 1.125 53.160 52.037 -0.003 0.000 0.701 242 A CB -0.331 18.667 19.000 -0.003 0.000 0.789 242 A HN 0.234 nan 8.150 nan 0.000 0.465 243 A N -1.610 121.208 122.820 -0.004 0.000 2.209 243 A HA 0.278 4.598 4.320 0.000 0.000 0.212 243 A C 0.746 178.327 177.584 -0.005 0.000 1.158 243 A CA 0.991 53.025 52.037 -0.005 0.000 0.742 243 A CB -0.025 18.972 19.000 -0.005 0.000 0.790 243 A HN 0.407 nan 8.150 nan 0.000 0.472 244 E N 0.000 120.198 120.200 -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