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 3e47_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 0.000 176.285 176.300 -0.026 0.000 2.045 9 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 10 R N 0.103 120.582 120.500 -0.035 0.000 2.621 10 R HA 0.680 5.020 4.340 0.000 0.000 0.292 10 R C 0.620 176.907 176.300 -0.022 0.000 0.969 10 R CA -0.332 55.742 56.100 -0.042 0.000 0.887 10 R CB 1.484 31.725 30.300 -0.098 0.000 1.180 10 R HN 0.446 nan 8.270 nan 0.000 0.450 11 G N 0.819 109.617 108.800 -0.004 0.000 2.504 11 G HA2 -0.162 3.798 3.960 0.000 0.000 0.291 11 G HA3 -0.162 3.798 3.960 0.000 0.000 0.291 11 G C 0.401 175.321 174.900 0.033 0.000 1.345 11 G CA 0.663 45.772 45.100 0.014 0.000 1.090 11 G HN 1.003 nan 8.290 nan 0.000 0.591 12 E N -2.153 118.035 120.200 -0.021 0.000 5.213 12 E HA -0.406 3.944 4.350 0.000 0.000 0.165 12 E C 0.629 177.220 176.600 -0.015 0.000 1.209 12 E CA 2.395 58.787 56.400 -0.014 0.000 1.680 12 E CB -0.671 29.023 29.700 -0.011 0.000 1.839 12 E HN 1.790 nan 8.360 nan 0.000 0.295 13 S N -1.934 113.812 115.700 0.077 0.000 2.514 13 S HA 0.190 4.660 4.470 0.000 0.000 0.296 13 S C -0.276 174.264 174.600 -0.100 0.000 0.634 13 S CA 0.046 58.230 58.200 -0.026 0.000 1.427 13 S CB -0.237 62.864 63.200 -0.165 0.000 1.730 13 S HN 0.413 nan 8.310 nan 0.000 0.457 14 D N -0.110 120.233 120.400 -0.095 0.000 5.004 14 D HA 0.145 4.785 4.640 0.000 0.000 0.132 14 D C -1.110 175.136 176.300 -0.090 0.000 0.647 14 D CA 0.830 54.798 54.000 -0.053 0.000 0.939 14 D CB -1.116 39.686 40.800 0.003 0.000 0.696 14 D HN 0.879 nan 8.370 nan 0.000 0.599 15 F N 0.325 120.369 119.950 0.157 0.000 2.608 15 F HA 0.515 5.042 4.527 0.000 0.000 0.309 15 F C 0.084 175.908 175.800 0.040 0.000 1.103 15 F CA -0.575 57.440 58.000 0.026 0.000 0.954 15 F CB 1.976 40.975 39.000 -0.002 0.000 1.267 15 F HN 0.273 nan 8.300 nan 0.000 0.444 16 S N 1.885 117.520 115.700 -0.107 0.000 2.632 16 S HA 0.433 4.903 4.470 0.000 0.000 0.267 16 S C -2.243 172.365 174.600 0.013 0.000 1.276 16 S CA -1.114 56.941 58.200 -0.241 0.000 0.998 16 S CB 1.401 64.153 63.200 -0.748 0.000 0.953 16 S HN 0.396 nan 8.310 nan 0.000 0.547 17 P HA 0.058 nan 4.420 nan 0.000 0.236 17 P C 0.560 177.850 177.300 -0.016 0.000 1.172 17 P CA 0.535 63.657 63.100 0.038 0.000 0.759 17 P CB -0.378 31.359 31.700 0.062 0.000 0.843 18 S N -0.560 114.934 115.700 -0.343 0.000 2.626 18 S HA -0.137 4.333 4.470 0.000 0.000 0.262 18 S C 2.090 176.582 174.600 -0.180 0.000 0.974 18 S CA 1.082 59.167 58.200 -0.191 0.000 0.971 18 S CB -1.655 61.457 63.200 -0.147 0.000 0.752 18 S HN 0.436 nan 8.310 nan 0.000 0.541 19 G N 2.401 111.150 108.800 -0.086 0.000 2.793 19 G HA2 -0.504 3.456 3.960 0.000 0.000 0.240 19 G HA3 -0.504 3.456 3.960 0.000 0.000 0.240 19 G C 0.280 175.219 174.900 0.065 0.000 1.022 19 G CA 1.056 46.078 45.100 -0.130 0.000 0.711 19 G HN 0.906 nan 8.290 nan 0.000 0.578 20 N N 0.505 119.208 118.700 0.005 0.000 2.028 20 N HA 0.023 4.763 4.740 0.000 0.000 0.268 20 N C 0.517 176.028 175.510 0.001 0.000 1.217 20 N CA 1.040 54.092 53.050 0.003 0.000 0.849 20 N CB -0.279 38.209 38.487 0.002 0.000 1.050 20 N HN 1.526 nan 8.380 nan 0.000 0.479 21 L N -1.451 119.675 121.223 -0.161 0.000 3.133 21 L HA -0.288 4.052 4.340 0.000 0.000 0.532 21 L C 0.730 177.431 176.870 -0.283 0.000 1.002 21 L CA 0.193 54.876 54.840 -0.261 0.000 1.276 21 L CB -0.816 41.128 42.059 -0.192 0.000 1.195 21 L HN 0.575 nan 8.230 nan 0.000 0.594 22 F N 0.721 120.507 119.950 -0.273 0.000 2.043 22 F HA -0.306 4.221 4.527 0.000 0.000 0.297 22 F C 2.373 177.751 175.800 -0.703 0.000 1.118 22 F CA 2.044 59.676 58.000 -0.614 0.000 1.202 22 F CB -0.313 38.377 39.000 -0.517 0.000 0.965 22 F HN 0.617 nan 8.300 nan 0.000 0.482 23 Q N 0.226 119.952 119.800 -0.124 0.000 2.197 23 Q HA -0.161 4.179 4.340 0.000 0.000 0.207 23 Q C 2.519 178.425 176.000 -0.157 0.000 0.984 23 Q CA 1.313 57.051 55.803 -0.108 0.000 0.869 23 Q CB -0.952 27.721 28.738 -0.108 0.000 0.906 23 Q HN 0.350 nan 8.270 nan 0.000 0.426 24 V N 0.940 120.776 119.914 -0.131 0.000 2.407 24 V HA -0.171 3.949 4.120 0.000 0.000 0.245 24 V C 2.215 178.274 176.094 -0.059 0.000 1.041 24 V CA 1.373 63.624 62.300 -0.081 0.000 1.040 24 V CB -0.256 31.563 31.823 -0.006 0.000 0.671 24 V HN 0.242 nan 8.190 nan 0.000 0.455 25 E N -0.157 119.969 120.200 -0.123 0.000 2.031 25 E HA -0.192 4.158 4.350 0.000 0.000 0.193 25 E C 2.188 178.836 176.600 0.081 0.000 0.994 25 E CA 1.515 57.876 56.400 -0.064 0.000 0.800 25 E CB -0.539 29.067 29.700 -0.156 0.000 0.752 25 E HN 0.661 nan 8.360 nan 0.000 0.447 26 Y N 1.141 121.468 120.300 0.046 0.000 2.315 26 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 26 Y C 2.699 178.604 175.900 0.008 0.000 1.154 26 Y CA 0.736 58.858 58.100 0.036 0.000 1.229 26 Y CB -1.186 37.299 38.460 0.042 0.000 0.980 26 Y HN -0.011 nan 8.280 nan 0.000 0.540 27 S N -0.091 115.686 115.700 0.128 0.000 2.348 27 S HA -0.132 4.338 4.470 0.000 0.000 0.221 27 S C 1.999 176.641 174.600 0.069 0.000 1.033 27 S CA 0.888 59.121 58.200 0.056 0.000 1.010 27 S CB -0.407 62.784 63.200 -0.015 0.000 0.891 27 S HN 0.243 nan 8.310 nan 0.000 0.442 28 L N 2.132 123.398 121.223 0.071 0.000 2.263 28 L HA -0.012 4.328 4.340 0.000 0.000 0.216 28 L C 2.511 179.426 176.870 0.075 0.000 1.111 28 L CA 1.502 56.387 54.840 0.075 0.000 0.773 28 L CB -0.943 41.159 42.059 0.071 0.000 0.906 28 L HN 0.332 nan 8.230 nan 0.000 0.439 29 E N -0.710 119.544 120.200 0.090 0.000 2.051 29 E HA -0.048 4.302 4.350 0.000 0.000 0.189 29 E C 2.331 178.962 176.600 0.052 0.000 0.979 29 E CA 1.188 57.633 56.400 0.075 0.000 0.803 29 E CB -0.302 29.454 29.700 0.093 0.000 0.761 29 E HN 0.410 nan 8.360 nan 0.000 0.451 30 A N 1.450 124.302 122.820 0.053 0.000 1.978 30 A HA -0.169 4.151 4.320 0.000 0.000 0.220 30 A C 2.291 179.896 177.584 0.035 0.000 1.170 30 A CA 1.155 53.215 52.037 0.037 0.000 0.636 30 A CB -0.706 18.316 19.000 0.036 0.000 0.810 30 A HN 0.183 nan 8.150 nan 0.000 0.448 31 I N -0.777 119.820 120.570 0.045 0.000 2.315 31 I HA -0.231 3.939 4.170 0.000 0.000 0.248 31 I C 2.191 178.326 176.117 0.030 0.000 1.117 31 I CA 1.360 62.687 61.300 0.044 0.000 1.404 31 I CB -0.317 37.722 38.000 0.064 0.000 1.071 31 I HN 0.284 nan 8.210 nan 0.000 0.419 32 K N 0.839 121.257 120.400 0.029 0.000 2.360 32 K HA -0.092 4.228 4.320 0.000 0.000 0.201 32 K C 1.769 178.374 176.600 0.009 0.000 1.046 32 K CA 1.020 57.316 56.287 0.016 0.000 0.940 32 K CB -0.068 32.444 32.500 0.020 0.000 0.748 32 K HN 0.386 nan 8.250 nan 0.000 0.465 33 L N 0.095 121.326 121.223 0.013 0.000 2.558 33 L HA 0.081 4.421 4.340 0.000 0.000 0.225 33 L C 1.332 178.205 176.870 0.006 0.000 1.128 33 L CA -0.397 54.447 54.840 0.008 0.000 0.868 33 L CB -0.320 41.744 42.059 0.009 0.000 1.006 33 L HN 0.092 nan 8.230 nan 0.000 0.454 34 G N -0.200 108.605 108.800 0.008 0.000 2.634 34 G HA2 0.209 4.169 3.960 0.000 0.000 0.255 34 G HA3 0.209 4.169 3.960 0.000 0.000 0.255 34 G C -0.059 174.841 174.900 -0.002 0.000 1.205 34 G CA -0.344 44.759 45.100 0.006 0.000 0.884 34 G HN 0.098 nan 8.290 nan 0.000 0.549 35 S N -0.365 115.334 115.700 -0.002 0.000 2.560 35 S HA 0.216 4.686 4.470 0.000 0.000 0.284 35 S C 0.795 175.387 174.600 -0.014 0.000 1.327 35 S CA -0.217 57.979 58.200 -0.007 0.000 1.055 35 S CB 0.742 63.940 63.200 -0.004 0.000 0.868 35 S HN 0.639 nan 8.310 nan 0.000 0.506 36 T N 3.020 117.562 114.554 -0.019 0.000 2.940 36 T HA 0.432 4.782 4.350 0.000 0.000 0.309 36 T C 0.179 174.859 174.700 -0.033 0.000 1.056 36 T CA -0.085 61.997 62.100 -0.031 0.000 1.137 36 T CB 0.392 69.241 68.868 -0.031 0.000 0.976 36 T HN 0.769 nan 8.240 nan 0.000 0.547 37 A N 3.136 125.927 122.820 -0.047 0.000 2.427 37 A HA 0.776 5.096 4.320 0.000 0.000 0.298 37 A C -0.990 176.552 177.584 -0.070 0.000 1.036 37 A CA -0.728 51.281 52.037 -0.047 0.000 0.701 37 A CB 0.962 19.941 19.000 -0.035 0.000 1.250 37 A HN 0.746 nan 8.150 nan 0.000 0.412 38 I N 0.874 121.407 120.570 -0.062 0.000 2.730 38 I HA 0.733 4.903 4.170 0.000 0.000 0.298 38 I C 0.448 176.530 176.117 -0.058 0.000 1.089 38 I CA -0.470 60.786 61.300 -0.074 0.000 1.041 38 I CB 2.836 40.800 38.000 -0.060 0.000 1.235 38 I HN 0.798 nan 8.210 nan 0.000 0.423 39 G N 5.413 114.175 108.800 -0.065 0.000 2.701 39 G HA2 0.782 4.742 3.960 0.000 0.000 0.300 39 G HA3 0.782 4.742 3.960 0.000 0.000 0.300 39 G C -1.298 173.587 174.900 -0.025 0.000 1.410 39 G CA -0.401 44.678 45.100 -0.034 0.000 1.014 39 G HN 0.400 nan 8.290 nan 0.000 0.509 40 I N 1.107 121.683 120.570 0.011 0.000 2.498 40 I HA 0.583 4.753 4.170 0.000 0.000 0.290 40 I C -0.027 176.139 176.117 0.082 0.000 1.032 40 I CA -1.077 60.260 61.300 0.061 0.000 1.073 40 I CB 2.179 40.248 38.000 0.114 0.000 1.251 40 I HN 0.592 nan 8.210 nan 0.000 0.426 41 A N 4.581 127.469 122.820 0.115 0.000 2.256 41 A HA 0.694 5.014 4.320 0.000 0.000 0.317 41 A C 0.178 177.907 177.584 0.242 0.000 1.318 41 A CA -0.403 51.714 52.037 0.134 0.000 0.894 41 A CB 0.599 19.654 19.000 0.091 0.000 1.165 41 A HN 0.817 nan 8.150 nan 0.000 0.525 42 T N -0.562 114.055 114.554 0.106 0.000 2.919 42 T HA 0.458 4.808 4.350 0.000 0.000 0.282 42 T C 0.539 175.240 174.700 0.001 0.000 1.020 42 T CA -0.650 61.498 62.100 0.080 0.000 0.994 42 T CB 1.095 69.956 68.868 -0.012 0.000 1.180 42 T HN 0.432 nan 8.240 nan 0.000 0.566 43 K N -0.195 120.223 120.400 0.030 0.000 2.487 43 K HA 0.147 4.467 4.320 0.000 0.000 0.192 43 K C 1.139 177.733 176.600 -0.011 0.000 1.027 43 K CA 0.428 56.776 56.287 0.103 0.000 1.054 43 K CB 0.155 32.724 32.500 0.116 0.000 0.824 43 K HN 0.626 nan 8.250 nan 0.000 0.510 44 E N -0.006 120.055 120.200 -0.231 0.000 2.562 44 E HA 0.135 4.485 4.350 0.000 0.000 0.214 44 E C 0.132 176.374 176.600 -0.598 0.000 0.979 44 E CA -0.389 55.853 56.400 -0.263 0.000 1.002 44 E CB 1.198 30.827 29.700 -0.118 0.000 1.048 44 E HN 0.321 nan 8.360 nan 0.000 0.488 45 G N -0.107 107.999 108.800 -1.156 0.000 2.369 45 G HA2 0.028 3.988 3.960 0.000 0.000 0.307 45 G HA3 0.028 3.988 3.960 0.000 0.000 0.307 45 G C -1.523 173.118 174.900 -0.432 0.000 1.327 45 G CA -0.929 43.545 45.100 -1.042 0.000 0.963 45 G HN -0.024 nan 8.290 nan 0.000 0.590 46 V N -0.299 119.548 119.914 -0.112 0.000 2.604 46 V HA 0.717 4.837 4.120 0.000 0.000 0.305 46 V C 0.135 176.238 176.094 0.015 0.000 1.043 46 V CA -0.808 61.502 62.300 0.018 0.000 0.888 46 V CB 1.618 33.523 31.823 0.136 0.000 0.995 46 V HN 0.857 nan 8.190 nan 0.000 0.429 47 V N 5.496 125.408 119.914 -0.004 0.000 2.483 47 V HA 0.558 4.678 4.120 0.000 0.000 0.295 47 V C -0.647 175.422 176.094 -0.043 0.000 1.035 47 V CA -0.595 61.673 62.300 -0.054 0.000 0.896 47 V CB 1.722 33.507 31.823 -0.064 0.000 0.986 47 V HN 0.575 nan 8.190 nan 0.000 0.447 48 L N 3.683 124.858 121.223 -0.080 0.000 2.362 48 L HA 0.905 5.245 4.340 0.000 0.000 0.275 48 L C 0.286 177.099 176.870 -0.096 0.000 0.998 48 L CA 0.170 54.985 54.840 -0.042 0.000 0.820 48 L CB 1.795 43.880 42.059 0.044 0.000 1.270 48 L HN 0.793 nan 8.230 nan 0.000 0.415 49 G N 2.403 111.161 108.800 -0.069 0.000 2.638 49 G HA2 0.698 4.658 3.960 0.000 0.000 0.302 49 G HA3 0.698 4.658 3.960 0.000 0.000 0.302 49 G C -1.506 173.367 174.900 -0.045 0.000 1.365 49 G CA -0.477 44.578 45.100 -0.075 0.000 0.987 49 G HN 0.636 nan 8.290 nan 0.000 0.495 50 V N -1.114 118.778 119.914 -0.037 0.000 3.130 50 V HA 0.811 4.931 4.120 0.000 0.000 0.310 50 V C -0.549 175.534 176.094 -0.019 0.000 1.158 50 V CA -1.239 61.048 62.300 -0.023 0.000 1.029 50 V CB 2.053 33.869 31.823 -0.010 0.000 1.057 50 V HN 0.849 nan 8.190 nan 0.000 0.436 51 E N 1.220 121.411 120.200 -0.015 0.000 2.081 51 E HA 0.362 4.712 4.350 0.000 0.000 0.276 51 E C 0.242 176.839 176.600 -0.005 0.000 0.950 51 E CA -0.618 55.776 56.400 -0.010 0.000 0.776 51 E CB 1.745 31.438 29.700 -0.012 0.000 1.094 51 E HN 0.710 nan 8.360 nan 0.000 0.402 52 K N 2.649 123.048 120.400 -0.002 0.000 1.978 52 K HA -0.139 4.181 4.320 0.000 0.000 0.214 52 K C 0.391 176.992 176.600 0.001 0.000 1.049 52 K CA 1.447 57.735 56.287 0.002 0.000 0.939 52 K CB -0.117 32.385 32.500 0.004 0.000 0.721 52 K HN 0.656 nan 8.250 nan 0.000 0.441 53 R N -0.442 120.059 120.500 0.001 0.000 3.144 53 R HA -0.182 4.158 4.340 0.000 0.000 0.255 53 R C -1.181 175.120 176.300 0.002 0.000 0.949 53 R CA 0.122 56.222 56.100 0.000 0.000 0.649 53 R CB -1.742 28.558 30.300 -0.001 0.000 1.229 53 R HN 0.321 nan 8.270 nan 0.000 0.440 54 A N 1.185 124.007 122.820 0.003 0.000 2.366 54 A HA 0.290 4.610 4.320 0.000 0.000 0.249 54 A C 1.374 178.960 177.584 0.003 0.000 1.084 54 A CA 0.403 52.443 52.037 0.003 0.000 0.794 54 A CB 0.440 19.442 19.000 0.004 0.000 1.034 54 A HN 0.700 nan 8.150 nan 0.000 0.491 55 T N -1.988 112.568 114.554 0.003 0.000 3.186 55 T HA 0.465 4.815 4.350 0.000 0.000 0.257 55 T C 0.174 174.876 174.700 0.002 0.000 1.029 55 T CA 0.392 62.493 62.100 0.002 0.000 0.916 55 T CB -0.513 68.356 68.868 0.002 0.000 1.041 55 T HN 1.514 nan 8.240 nan 0.000 0.562 56 S N 1.224 116.926 115.700 0.002 0.000 2.675 56 S HA 0.339 4.809 4.470 0.000 0.000 0.297 56 S C -2.621 171.981 174.600 0.003 0.000 1.035 56 S CA -0.804 57.397 58.200 0.002 0.000 0.852 56 S CB 1.555 64.756 63.200 0.002 0.000 1.051 56 S HN -0.049 nan 8.310 nan 0.000 0.451 57 P HA 0.044 nan 4.420 nan 0.000 0.228 57 P C 1.336 178.638 177.300 0.003 0.000 1.151 57 P CA 0.556 63.658 63.100 0.003 0.000 0.770 57 P CB 0.062 31.764 31.700 0.002 0.000 0.786 58 L N -1.039 120.186 121.223 0.003 0.000 2.341 58 L HA 0.069 4.409 4.340 0.000 0.000 0.214 58 L C 1.495 178.368 176.870 0.004 0.000 1.115 58 L CA -0.033 54.809 54.840 0.003 0.000 0.820 58 L CB -0.262 41.798 42.059 0.003 0.000 0.944 58 L HN 0.051 nan 8.230 nan 0.000 0.452 59 L N 2.126 123.351 121.223 0.004 0.000 2.410 59 L HA 0.078 4.418 4.340 0.000 0.000 0.273 59 L C 0.089 176.962 176.870 0.006 0.000 1.144 59 L CA 0.433 55.276 54.840 0.005 0.000 0.863 59 L CB 0.480 42.542 42.059 0.005 0.000 1.140 59 L HN 0.218 nan 8.230 nan 0.000 0.463 60 E N 3.476 123.680 120.200 0.007 0.000 2.159 60 E HA -0.030 4.320 4.350 0.000 0.000 0.272 60 E C 1.305 177.910 176.600 0.008 0.000 1.138 60 E CA 0.288 56.692 56.400 0.007 0.000 0.915 60 E CB 0.541 30.246 29.700 0.008 0.000 1.028 60 E HN 0.757 nan 8.360 nan 0.000 0.423 61 S N 3.084 118.789 115.700 0.008 0.000 2.420 61 S HA -0.219 4.251 4.470 0.000 0.000 0.237 61 S C 1.245 175.852 174.600 0.011 0.000 1.023 61 S CA 1.641 59.846 58.200 0.009 0.000 0.991 61 S CB -0.142 63.063 63.200 0.008 0.000 0.792 61 S HN 0.591 nan 8.310 nan 0.000 0.488 62 D N 1.810 122.217 120.400 0.012 0.000 2.355 62 D HA 0.012 4.652 4.640 0.000 0.000 0.218 62 D C 1.545 177.855 176.300 0.017 0.000 1.004 62 D CA 0.763 54.772 54.000 0.016 0.000 0.880 62 D CB -0.652 40.158 40.800 0.016 0.000 0.911 62 D HN 0.608 nan 8.370 nan 0.000 0.528 63 S N -0.097 115.612 115.700 0.015 0.000 2.710 63 S HA 0.174 4.644 4.470 0.000 0.000 0.224 63 S C 0.530 175.139 174.600 0.015 0.000 0.948 63 S CA -0.718 57.491 58.200 0.015 0.000 0.949 63 S CB -0.877 62.331 63.200 0.013 0.000 0.778 63 S HN 0.228 nan 8.310 nan 0.000 0.498 64 I N 2.130 122.709 120.570 0.015 0.000 2.337 64 I HA 0.309 4.479 4.170 0.000 0.000 0.285 64 I C 0.039 176.167 176.117 0.018 0.000 1.041 64 I CA -0.242 61.067 61.300 0.014 0.000 1.199 64 I CB 1.082 39.089 38.000 0.011 0.000 1.370 64 I HN 0.282 nan 8.210 nan 0.000 0.470 65 E N 6.886 127.098 120.200 0.019 0.000 2.014 65 E HA 0.228 4.578 4.350 0.000 0.000 0.275 65 E C 0.022 176.635 176.600 0.021 0.000 0.997 65 E CA -0.170 56.245 56.400 0.025 0.000 0.804 65 E CB 0.620 30.335 29.700 0.025 0.000 1.090 65 E HN 0.476 nan 8.360 nan 0.000 0.401 66 K N 3.893 124.307 120.400 0.025 0.000 2.438 66 K HA 0.314 4.634 4.320 0.000 0.000 0.206 66 K C -0.209 176.409 176.600 0.029 0.000 1.081 66 K CA -0.016 56.282 56.287 0.018 0.000 1.053 66 K CB 0.860 33.367 32.500 0.012 0.000 0.908 66 K HN 0.467 nan 8.250 nan 0.000 0.556 67 I N 2.322 122.926 120.570 0.056 0.000 2.468 67 I HA 0.222 4.392 4.170 0.000 0.000 0.284 67 I C -0.505 175.692 176.117 0.133 0.000 1.038 67 I CA -1.172 60.193 61.300 0.108 0.000 1.083 67 I CB 1.779 39.867 38.000 0.146 0.000 1.223 67 I HN -0.263 nan 8.210 nan 0.000 0.443 68 V N 1.746 121.684 119.914 0.041 0.000 3.046 68 V HA 0.595 4.715 4.120 0.000 0.000 0.316 68 V C -0.450 175.445 176.094 -0.332 0.000 1.104 68 V CA -0.809 61.467 62.300 -0.040 0.000 1.006 68 V CB 2.121 33.908 31.823 -0.061 0.000 1.058 68 V HN 0.808 nan 8.190 nan 0.000 0.440 69 E N 1.259 121.260 120.200 -0.330 0.000 2.174 69 E HA 0.378 4.728 4.350 0.000 0.000 0.282 69 E C -0.057 176.342 176.600 -0.336 0.000 0.992 69 E CA -0.779 55.268 56.400 -0.588 0.000 0.803 69 E CB 1.460 31.027 29.700 -0.221 0.000 1.090 69 E HN 0.667 nan 8.360 nan 0.000 0.396 70 I N 2.608 122.953 120.570 -0.374 0.000 2.429 70 I HA 0.126 4.296 4.170 0.000 0.000 0.247 70 I C 0.779 176.791 176.117 -0.175 0.000 1.099 70 I CA 0.838 61.995 61.300 -0.238 0.000 1.422 70 I CB -0.598 37.251 38.000 -0.252 0.000 1.112 70 I HN 0.595 nan 8.210 nan 0.000 0.430 71 D N -1.291 118.994 120.400 -0.192 0.000 2.759 71 D HA 0.240 4.880 4.640 0.000 0.000 0.321 71 D C 0.706 177.019 176.300 0.021 0.000 1.267 71 D CA -0.563 53.407 54.000 -0.051 0.000 0.933 71 D CB 1.457 42.264 40.800 0.011 0.000 1.431 71 D HN -0.274 nan 8.370 nan 0.000 0.504 72 R N -0.558 120.048 120.500 0.178 0.000 2.237 72 R HA -0.080 4.260 4.340 0.000 0.000 0.219 72 R C 0.910 177.381 176.300 0.286 0.000 1.080 72 R CA 1.063 57.293 56.100 0.217 0.000 0.995 72 R CB -0.087 30.324 30.300 0.185 0.000 0.875 72 R HN 0.421 nan 8.270 nan 0.000 0.462 73 H N -2.248 116.877 119.070 0.092 0.000 2.674 73 H HA 0.332 4.888 4.556 0.000 0.000 0.274 73 H C -0.078 175.316 175.328 0.110 0.000 1.121 73 H CA -0.339 55.785 56.048 0.126 0.000 1.132 73 H CB 0.156 29.983 29.762 0.109 0.000 1.606 73 H HN 0.016 nan 8.280 nan 0.000 0.558 74 I N 0.694 121.098 120.570 -0.277 0.000 2.644 74 I HA 0.549 4.719 4.170 0.000 0.000 0.291 74 I C -0.434 175.444 176.117 -0.399 0.000 1.180 74 I CA -0.882 60.233 61.300 -0.307 0.000 1.040 74 I CB 2.610 40.332 38.000 -0.463 0.000 1.255 74 I HN 0.281 nan 8.210 nan 0.000 0.422 75 G N 3.409 111.975 108.800 -0.390 0.000 2.690 75 G HA2 0.728 4.688 3.960 0.000 0.000 0.291 75 G HA3 0.728 4.688 3.960 0.000 0.000 0.291 75 G C -1.541 173.186 174.900 -0.289 0.000 1.403 75 G CA -0.645 43.958 45.100 -0.829 0.000 0.864 75 G HN 0.898 nan 8.290 nan 0.000 0.480 76 C N -0.684 118.477 119.300 -0.231 0.000 3.239 76 C HA 0.965 5.425 4.460 0.000 0.000 0.317 76 C C -0.027 174.959 174.990 -0.005 0.000 1.310 76 C CA -0.181 58.801 59.018 -0.061 0.000 1.371 76 C CB 1.049 28.743 27.740 -0.077 0.000 1.714 76 C HN 1.749 nan 8.230 nan 0.000 0.473 77 A N 3.892 126.725 122.820 0.022 0.000 2.355 77 A HA 0.929 5.249 4.320 0.000 0.000 0.324 77 A C -0.360 177.230 177.584 0.011 0.000 1.117 77 A CA -0.567 51.484 52.037 0.023 0.000 0.785 77 A CB 1.189 20.204 19.000 0.024 0.000 1.254 77 A HN 1.621 nan 8.150 nan 0.000 0.453 78 M N 0.282 119.885 119.600 0.005 0.000 2.662 78 M HA 0.845 5.325 4.480 0.000 0.000 0.310 78 M C -0.608 175.696 176.300 0.007 0.000 1.204 78 M CA -0.524 54.779 55.300 0.004 0.000 0.891 78 M CB 2.100 34.695 32.600 -0.008 0.000 1.732 78 M HN 0.584 nan 8.290 nan 0.000 0.467 79 S N 0.298 116.007 115.700 0.014 0.000 2.566 79 S HA 0.859 5.329 4.470 0.000 0.000 0.273 79 S C -0.427 174.187 174.600 0.024 0.000 1.157 79 S CA 0.609 58.817 58.200 0.013 0.000 0.938 79 S CB 1.456 64.658 63.200 0.004 0.000 1.087 79 S HN 1.694 nan 8.310 nan 0.000 0.474 80 G N 2.919 111.731 108.800 0.020 0.000 2.378 80 G HA2 -0.074 3.886 3.960 0.000 0.000 0.198 80 G HA3 -0.074 3.886 3.960 0.000 0.000 0.198 80 G C -1.234 173.682 174.900 0.025 0.000 1.223 80 G CA -0.580 44.536 45.100 0.027 0.000 1.088 80 G HN 1.027 nan 8.290 nan 0.000 0.530 81 L N 2.359 123.602 121.223 0.033 0.000 2.623 81 L HA 0.191 4.531 4.340 0.000 0.000 0.281 81 L C 2.370 179.259 176.870 0.032 0.000 1.150 81 L CA 0.494 55.354 54.840 0.033 0.000 0.965 81 L CB 0.086 42.169 42.059 0.041 0.000 1.303 81 L HN 0.874 nan 8.230 nan 0.000 0.467 82 T N -1.265 113.301 114.554 0.021 0.000 2.833 82 T HA -0.193 4.157 4.350 0.000 0.000 0.269 82 T C 1.876 176.585 174.700 0.015 0.000 1.054 82 T CA 0.884 62.993 62.100 0.014 0.000 1.135 82 T CB -0.016 68.857 68.868 0.009 0.000 0.869 82 T HN 0.618 nan 8.240 nan 0.000 0.466 83 A N 2.147 124.982 122.820 0.024 0.000 2.019 83 A HA -0.112 4.208 4.320 0.000 0.000 0.219 83 A C 2.064 179.675 177.584 0.045 0.000 1.164 83 A CA 1.632 53.686 52.037 0.028 0.000 0.644 83 A CB -0.779 18.238 19.000 0.029 0.000 0.805 83 A HN 0.417 nan 8.150 nan 0.000 0.449 84 D N -0.182 120.257 120.400 0.066 0.000 2.264 84 D HA 0.033 4.673 4.640 0.000 0.000 0.208 84 D C 1.840 178.172 176.300 0.053 0.000 0.966 84 D CA 1.184 55.264 54.000 0.133 0.000 0.864 84 D CB -0.127 40.789 40.800 0.193 0.000 0.933 84 D HN 0.462 nan 8.370 nan 0.000 0.499 85 A N 0.169 122.973 122.820 -0.027 0.000 2.218 85 A HA 0.008 4.328 4.320 0.000 0.000 0.209 85 A C 1.965 179.493 177.584 -0.093 0.000 1.168 85 A CA 0.075 52.039 52.037 -0.122 0.000 0.804 85 A CB 0.052 18.995 19.000 -0.095 0.000 0.834 85 A HN -0.065 nan 8.150 nan 0.000 0.482 86 R N 1.080 121.561 120.500 -0.032 0.000 2.094 86 R HA -0.149 4.191 4.340 0.000 0.000 0.239 86 R C 2.494 178.784 176.300 -0.017 0.000 1.137 86 R CA 1.998 58.088 56.100 -0.017 0.000 0.943 86 R CB -1.355 28.950 30.300 0.009 0.000 0.850 86 R HN 0.692 nan 8.270 nan 0.000 0.433 87 S N 0.139 115.841 115.700 0.003 0.000 2.428 87 S HA -0.065 4.405 4.470 0.000 0.000 0.230 87 S C 2.135 176.723 174.600 -0.020 0.000 1.014 87 S CA 0.893 59.110 58.200 0.028 0.000 0.957 87 S CB -0.207 63.054 63.200 0.100 0.000 0.784 87 S HN 0.196 nan 8.310 nan 0.000 0.499 88 M N 0.722 120.227 119.600 -0.159 0.000 2.175 88 M HA 0.008 4.488 4.480 0.000 0.000 0.264 88 M C 1.824 178.063 176.300 -0.101 0.000 1.063 88 M CA 1.176 56.328 55.300 -0.246 0.000 1.119 88 M CB -0.489 31.826 32.600 -0.475 0.000 1.377 88 M HN 0.293 nan 8.290 nan 0.000 0.415 89 I N 0.177 120.693 120.570 -0.089 0.000 2.202 89 I HA -0.203 3.967 4.170 0.000 0.000 0.242 89 I C 2.378 178.472 176.117 -0.038 0.000 1.091 89 I CA 1.483 62.741 61.300 -0.070 0.000 1.368 89 I CB -1.410 36.549 38.000 -0.068 0.000 1.058 89 I HN 0.268 nan 8.210 nan 0.000 0.410 90 E N 0.950 121.142 120.200 -0.014 0.000 2.049 90 E HA -0.316 4.034 4.350 0.000 0.000 0.198 90 E C 2.320 178.924 176.600 0.007 0.000 1.007 90 E CA 2.042 58.441 56.400 -0.002 0.000 0.809 90 E CB -0.495 29.216 29.700 0.018 0.000 0.749 90 E HN 0.580 nan 8.360 nan 0.000 0.450 91 H N -0.665 118.375 119.070 -0.050 0.000 2.352 91 H HA -0.043 4.513 4.556 0.000 0.000 0.299 91 H C 1.778 177.068 175.328 -0.063 0.000 1.097 91 H CA 2.292 58.314 56.048 -0.044 0.000 1.311 91 H CB -0.317 29.423 29.762 -0.037 0.000 1.377 91 H HN 0.241 nan 8.280 nan 0.000 0.504 92 A N 0.846 123.683 122.820 0.028 0.000 1.877 92 A HA -0.154 4.166 4.320 0.000 0.000 0.216 92 A C 2.434 179.949 177.584 -0.116 0.000 1.186 92 A CA 1.592 53.598 52.037 -0.051 0.000 0.620 92 A CB -0.512 18.449 19.000 -0.065 0.000 0.822 92 A HN 0.490 nan 8.150 nan 0.000 0.443 93 R N -1.051 119.390 120.500 -0.099 0.000 2.091 93 R HA -0.100 4.240 4.340 0.000 0.000 0.238 93 R C 2.302 178.541 176.300 -0.101 0.000 1.136 93 R CA 1.877 57.920 56.100 -0.094 0.000 0.959 93 R CB -0.766 29.490 30.300 -0.073 0.000 0.856 93 R HN 0.515 nan 8.270 nan 0.000 0.437 94 T N 0.658 115.136 114.554 -0.127 0.000 2.746 94 T HA -0.124 4.226 4.350 0.000 0.000 0.267 94 T C 1.872 176.464 174.700 -0.180 0.000 1.039 94 T CA 1.380 63.392 62.100 -0.147 0.000 1.142 94 T CB -0.190 68.583 68.868 -0.158 0.000 0.866 94 T HN 0.398 nan 8.240 nan 0.000 0.444 95 A N 1.304 123.977 122.820 -0.244 0.000 1.902 95 A HA 0.169 4.489 4.320 0.000 0.000 0.217 95 A C 2.613 180.153 177.584 -0.074 0.000 1.181 95 A CA 1.812 53.734 52.037 -0.192 0.000 0.623 95 A CB -1.038 17.822 19.000 -0.234 0.000 0.818 95 A HN 0.501 nan 8.150 nan 0.000 0.443 96 A N -0.587 122.191 122.820 -0.070 0.000 1.873 96 A HA 0.018 4.338 4.320 0.000 0.000 0.215 96 A C 2.243 179.846 177.584 0.032 0.000 1.186 96 A CA 1.763 53.798 52.037 -0.003 0.000 0.616 96 A CB -0.958 18.030 19.000 -0.020 0.000 0.823 96 A HN 0.369 nan 8.150 nan 0.000 0.442 97 V N -0.309 119.591 119.914 -0.024 0.000 2.295 97 V HA -0.234 3.886 4.120 0.000 0.000 0.246 97 V C 2.766 178.804 176.094 -0.093 0.000 1.049 97 V CA 2.520 64.797 62.300 -0.039 0.000 1.024 97 V CB -1.284 30.503 31.823 -0.060 0.000 0.648 97 V HN 0.603 nan 8.190 nan 0.000 0.447 98 T N -1.087 113.372 114.554 -0.157 0.000 2.684 98 T HA -0.295 4.055 4.350 0.000 0.000 0.267 98 T C 1.855 176.348 174.700 -0.346 0.000 1.036 98 T CA 2.243 64.133 62.100 -0.351 0.000 1.148 98 T CB -0.430 68.235 68.868 -0.339 0.000 0.863 98 T HN 0.733 nan 8.240 nan 0.000 0.436 99 H N 1.493 120.487 119.070 -0.127 0.000 2.387 99 H HA -0.063 4.493 4.556 0.000 0.000 0.299 99 H C 2.366 177.774 175.328 0.133 0.000 1.099 99 H CA 1.837 57.939 56.048 0.091 0.000 1.315 99 H CB -0.191 29.621 29.762 0.084 0.000 1.380 99 H HN 0.265 nan 8.280 nan 0.000 0.513 100 N N 0.168 118.939 118.700 0.118 0.000 2.142 100 N HA -0.146 4.594 4.740 0.000 0.000 0.186 100 N C 2.085 177.588 175.510 -0.013 0.000 1.023 100 N CA 1.194 54.296 53.050 0.087 0.000 0.852 100 N CB -0.204 38.324 38.487 0.070 0.000 0.998 100 N HN 0.425 nan 8.380 nan 0.000 0.424 101 L N 0.902 122.058 121.223 -0.112 0.000 2.042 101 L HA -0.149 4.191 4.340 0.000 0.000 0.210 101 L C 1.858 178.692 176.870 -0.061 0.000 1.076 101 L CA 1.664 56.427 54.840 -0.128 0.000 0.749 101 L CB -1.163 40.751 42.059 -0.241 0.000 0.893 101 L HN 0.154 nan 8.230 nan 0.000 0.432 102 Y N -1.550 118.633 120.300 -0.195 0.000 2.263 102 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 102 Y C 1.720 177.256 175.900 -0.607 0.000 1.130 102 Y CA 0.881 58.713 58.100 -0.446 0.000 1.179 102 Y CB -0.774 37.296 38.460 -0.651 0.000 0.998 102 Y HN 0.271 nan 8.280 nan 0.000 0.532 103 Y N -1.005 119.246 120.300 -0.083 0.000 2.500 103 Y HA 0.236 4.786 4.550 0.000 0.000 0.246 103 Y C 0.280 176.155 175.900 -0.043 0.000 1.146 103 Y CA -0.621 57.418 58.100 -0.102 0.000 1.230 103 Y CB 0.263 38.587 38.460 -0.227 0.000 1.214 103 Y HN -0.051 nan 8.280 nan 0.000 0.526 104 D N 2.202 122.656 120.400 0.089 0.000 2.697 104 D HA -0.212 4.428 4.640 0.000 0.000 0.238 104 D C -0.231 176.119 176.300 0.084 0.000 1.152 104 D CA 1.656 55.696 54.000 0.066 0.000 0.666 104 D CB -0.663 40.165 40.800 0.046 0.000 1.037 104 D HN 0.755 nan 8.370 nan 0.000 0.423 105 E N -1.650 118.619 120.200 0.115 0.000 2.435 105 E HA 0.467 4.817 4.350 0.000 0.000 0.277 105 E C -1.508 175.164 176.600 0.119 0.000 1.106 105 E CA -1.138 55.323 56.400 0.101 0.000 0.868 105 E CB 0.400 30.175 29.700 0.126 0.000 1.454 105 E HN -0.106 nan 8.360 nan 0.000 0.452 106 D N 0.978 121.379 120.400 0.002 0.000 2.264 106 D HA 0.290 4.930 4.640 0.000 0.000 0.250 106 D C -0.456 175.802 176.300 -0.070 0.000 1.113 106 D CA -0.386 53.536 54.000 -0.129 0.000 0.871 106 D CB 1.207 41.713 40.800 -0.489 0.000 1.167 106 D HN 0.465 nan 8.370 nan 0.000 0.447 107 I N 2.352 122.893 120.570 -0.048 0.000 2.683 107 I HA -0.049 4.121 4.170 0.000 0.000 0.286 107 I C 0.404 176.441 176.117 -0.134 0.000 1.175 107 I CA -0.048 61.012 61.300 -0.401 0.000 1.429 107 I CB 0.131 37.953 38.000 -0.297 0.000 1.371 107 I HN 0.204 nan 8.210 nan 0.000 0.569 108 N N 4.874 123.429 118.700 -0.241 0.000 2.458 108 N HA -0.004 4.736 4.740 0.000 0.000 0.258 108 N C 1.201 176.644 175.510 -0.113 0.000 1.219 108 N CA -0.406 52.572 53.050 -0.120 0.000 0.902 108 N CB 1.227 39.636 38.487 -0.130 0.000 1.076 108 N HN 0.536 nan 8.380 nan 0.000 0.455 109 V N 2.037 121.924 119.914 -0.044 0.000 2.324 109 V HA -0.273 3.847 4.120 0.000 0.000 0.250 109 V C 2.264 178.212 176.094 -0.244 0.000 1.060 109 V CA 1.688 63.949 62.300 -0.066 0.000 1.042 109 V CB -0.570 31.320 31.823 0.111 0.000 0.650 109 V HN 0.789 nan 8.190 nan 0.000 0.450 110 E N 0.285 120.353 120.200 -0.221 0.000 2.077 110 E HA -0.202 4.148 4.350 0.000 0.000 0.193 110 E C 2.387 178.678 176.600 -0.514 0.000 0.989 110 E CA 1.713 57.796 56.400 -0.528 0.000 0.800 110 E CB -0.060 29.566 29.700 -0.124 0.000 0.746 110 E HN 0.645 nan 8.360 nan 0.000 0.452 111 S N 1.585 117.103 115.700 -0.302 0.000 2.348 111 S HA -0.149 4.321 4.470 0.000 0.000 0.221 111 S C 1.892 176.324 174.600 -0.281 0.000 1.033 111 S CA 0.913 58.961 58.200 -0.252 0.000 1.010 111 S CB -0.419 62.653 63.200 -0.214 0.000 0.891 111 S HN 0.341 nan 8.310 nan 0.000 0.442 112 L N 1.949 123.003 121.223 -0.281 0.000 2.043 112 L HA -0.160 4.180 4.340 0.000 0.000 0.212 112 L C 2.058 178.739 176.870 -0.316 0.000 1.075 112 L CA 2.056 56.749 54.840 -0.245 0.000 0.752 112 L CB -1.922 40.000 42.059 -0.229 0.000 0.891 112 L HN 0.310 nan 8.230 nan 0.000 0.432 113 T N -0.179 114.065 114.554 -0.517 0.000 2.674 113 T HA -0.244 4.106 4.350 0.000 0.000 0.265 113 T C 1.728 175.979 174.700 -0.748 0.000 1.039 113 T CA 1.765 63.437 62.100 -0.713 0.000 1.150 113 T CB -0.197 67.928 68.868 -1.238 0.000 0.864 113 T HN 0.323 nan 8.240 nan 0.000 0.427 114 Q N 1.251 120.558 119.800 -0.822 0.000 2.135 114 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 114 Q C 2.392 178.285 176.000 -0.178 0.000 0.981 114 Q CA 2.003 57.529 55.803 -0.461 0.000 0.856 114 Q CB -0.832 27.780 28.738 -0.210 0.000 0.902 114 Q HN 0.444 nan 8.270 nan 0.000 0.425 115 S N -1.564 114.049 115.700 -0.145 0.000 2.368 115 S HA -0.088 4.382 4.470 0.000 0.000 0.224 115 S C 1.792 176.415 174.600 0.038 0.000 1.029 115 S CA 1.222 59.432 58.200 0.017 0.000 0.988 115 S CB -0.299 62.934 63.200 0.055 0.000 0.838 115 S HN 0.307 nan 8.310 nan 0.000 0.462 116 V N 1.022 120.901 119.914 -0.057 0.000 2.358 116 V HA -0.171 3.949 4.120 0.000 0.000 0.246 116 V C 2.568 178.588 176.094 -0.123 0.000 1.047 116 V CA 1.754 63.989 62.300 -0.108 0.000 1.035 116 V CB -0.991 30.752 31.823 -0.134 0.000 0.658 116 V HN 0.648 nan 8.190 nan 0.000 0.452 117 C N 0.198 119.443 119.300 -0.090 0.000 2.437 117 C HA -0.104 4.356 4.460 0.000 0.000 0.283 117 C C 2.327 177.347 174.990 0.050 0.000 1.424 117 C CA 0.437 59.466 59.018 0.018 0.000 1.782 117 C CB -1.238 26.575 27.740 0.121 0.000 1.833 117 C HN 0.578 nan 8.230 nan 0.000 0.532 118 D N 0.909 121.315 120.400 0.011 0.000 2.219 118 D HA -0.045 4.595 4.640 0.000 0.000 0.205 118 D C 2.057 178.369 176.300 0.021 0.000 0.970 118 D CA 0.887 54.901 54.000 0.023 0.000 0.851 118 D CB -0.186 40.627 40.800 0.023 0.000 0.943 118 D HN 0.473 nan 8.370 nan 0.000 0.488 119 L N 0.389 121.613 121.223 0.000 0.000 2.072 119 L HA -0.045 4.295 4.340 0.000 0.000 0.205 119 L C 2.524 179.522 176.870 0.215 0.000 1.079 119 L CA 0.739 55.628 54.840 0.083 0.000 0.752 119 L CB -0.760 41.364 42.059 0.109 0.000 0.906 119 L HN -0.048 nan 8.230 nan 0.000 0.436 120 A N 1.352 124.343 122.820 0.285 0.000 1.900 120 A HA -0.309 4.011 4.320 0.000 0.000 0.250 120 A C 2.025 179.786 177.584 0.295 0.000 2.132 120 A CA 2.452 54.679 52.037 0.318 0.000 0.861 120 A CB -1.320 17.815 19.000 0.226 0.000 0.830 120 A HN 0.436 nan 8.150 nan 0.000 0.499 121 L N -0.662 120.684 121.223 0.205 0.000 2.650 121 L HA 0.016 4.356 4.340 0.000 0.000 0.235 121 L C 1.230 178.007 176.870 -0.153 0.000 1.149 121 L CA -0.031 54.863 54.840 0.091 0.000 0.887 121 L CB -0.330 41.694 42.059 -0.057 0.000 1.021 121 L HN 0.313 nan 8.230 nan 0.000 0.441 122 R N 1.236 121.747 120.500 0.018 0.000 4.980 122 R HA 0.101 4.441 4.340 0.000 0.000 0.190 122 R C -0.512 175.787 176.300 -0.002 0.000 2.095 122 R CA 0.044 56.120 56.100 -0.041 0.000 1.717 122 R CB -0.574 29.730 30.300 0.006 0.000 1.337 122 R HN 0.174 nan 8.270 nan 0.000 0.820 126 R N 2.965 123.446 120.500 -0.033 0.000 2.608 126 R HA 0.277 4.617 4.340 0.000 0.000 0.277 126 R C -0.512 175.772 176.300 -0.028 0.000 1.341 126 R CA -0.643 55.433 56.100 -0.040 0.000 1.199 126 R CB 0.136 30.384 30.300 -0.087 0.000 1.156 126 R HN 0.091 nan 8.270 nan 0.000 0.558 127 L N 4.427 125.645 121.223 -0.009 0.000 2.257 127 L HA 0.503 4.843 4.340 0.000 0.000 0.290 127 L C -0.753 176.119 176.870 0.003 0.000 1.044 127 L CA -0.466 54.373 54.840 -0.001 0.000 0.810 127 L CB 1.008 43.069 42.059 0.003 0.000 1.193 127 L HN 0.830 nan 8.230 nan 0.000 0.425 128 M N 3.573 123.178 119.600 0.009 0.000 2.561 128 M HA 0.045 4.525 4.480 0.000 0.000 0.166 128 M C 0.453 176.766 176.300 0.021 0.000 0.894 128 M CA 0.201 55.495 55.300 -0.011 0.000 0.719 128 M CB 1.225 33.797 32.600 -0.047 0.000 2.677 128 M HN 0.704 nan 8.290 nan 0.000 0.376 129 S N 3.692 119.388 115.700 -0.006 0.000 2.419 129 S HA -0.068 4.402 4.470 0.000 0.000 0.235 129 S C 0.585 175.175 174.600 -0.016 0.000 1.019 129 S CA 1.242 59.445 58.200 0.005 0.000 0.982 129 S CB -0.202 62.991 63.200 -0.012 0.000 0.789 129 S HN 0.808 nan 8.310 nan 0.000 0.490 130 R N -0.668 119.758 120.500 -0.123 0.000 2.764 130 R HA 0.682 5.022 4.340 0.000 0.000 0.270 130 R C -3.708 172.255 176.300 -0.562 0.000 1.014 130 R CA -2.273 53.642 56.100 -0.309 0.000 0.904 130 R CB 0.152 30.325 30.300 -0.212 0.000 1.236 130 R HN -0.025 nan 8.270 nan 0.000 0.466 131 P HA 0.160 nan 4.420 nan 0.000 0.274 131 P C -0.878 176.154 177.300 -0.446 0.000 1.246 131 P CA -0.334 62.277 63.100 -0.816 0.000 0.795 131 P CB 0.293 31.488 31.700 -0.842 0.000 1.006 132 F N -0.135 119.734 119.950 -0.135 0.000 2.518 132 F HA 0.296 4.823 4.527 0.000 0.000 0.359 132 F C 1.837 177.598 175.800 -0.064 0.000 1.118 132 F CA 0.345 58.302 58.000 -0.072 0.000 1.287 132 F CB 0.091 39.068 39.000 -0.038 0.000 1.132 132 F HN 0.287 nan 8.300 nan 0.000 0.587 133 G N 2.166 111.057 108.800 0.152 0.000 4.178 133 G HA2 0.437 4.397 3.960 0.000 0.000 0.287 133 G HA3 0.437 4.397 3.960 0.000 0.000 0.287 133 G C -1.203 173.750 174.900 0.087 0.000 1.293 133 G CA -0.167 44.983 45.100 0.082 0.000 1.393 133 G HN 0.543 nan 8.290 nan 0.000 0.623 134 V N -0.539 119.437 119.914 0.105 0.000 3.077 134 V HA 0.806 4.926 4.120 0.000 0.000 0.299 134 V C -1.073 175.062 176.094 0.067 0.000 1.276 134 V CA -0.381 61.959 62.300 0.068 0.000 0.993 134 V CB 1.943 33.789 31.823 0.037 0.000 1.076 134 V HN 0.659 nan 8.190 nan 0.000 0.434 135 A N 5.765 128.632 122.820 0.078 0.000 2.299 135 A HA 1.012 5.332 4.320 0.000 0.000 0.332 135 A C -1.288 176.354 177.584 0.097 0.000 1.131 135 A CA -0.738 51.374 52.037 0.125 0.000 0.844 135 A CB 1.475 20.623 19.000 0.247 0.000 1.251 135 A HN 0.986 nan 8.150 nan 0.000 0.486 136 L N 0.426 121.730 121.223 0.135 0.000 2.445 136 L HA 0.446 4.786 4.340 0.000 0.000 0.262 136 L C -1.230 175.739 176.870 0.164 0.000 0.974 136 L CA -0.317 54.577 54.840 0.091 0.000 0.822 136 L CB 2.067 44.130 42.059 0.007 0.000 1.339 136 L HN 0.562 nan 8.230 nan 0.000 0.409 137 L N 4.231 125.518 121.223 0.106 0.000 2.276 137 L HA 0.526 4.866 4.340 0.000 0.000 0.286 137 L C -0.652 176.276 176.870 0.096 0.000 1.024 137 L CA -0.323 54.588 54.840 0.118 0.000 0.826 137 L CB 1.521 43.609 42.059 0.048 0.000 1.211 137 L HN 0.464 nan 8.230 nan 0.000 0.422 138 I N 3.425 124.079 120.570 0.141 0.000 2.312 138 I HA 0.517 4.687 4.170 0.000 0.000 0.290 138 I C 0.222 176.438 176.117 0.165 0.000 1.008 138 I CA -0.061 61.298 61.300 0.098 0.000 1.226 138 I CB 1.639 39.670 38.000 0.051 0.000 1.371 138 I HN 0.601 nan 8.210 nan 0.000 0.468 139 A N 4.737 127.627 122.820 0.116 0.000 2.365 139 A HA 0.997 5.317 4.320 0.000 0.000 0.318 139 A C -0.133 177.543 177.584 0.152 0.000 1.091 139 A CA -0.356 51.775 52.037 0.158 0.000 0.763 139 A CB 1.618 20.713 19.000 0.158 0.000 1.248 139 A HN 0.835 nan 8.150 nan 0.000 0.442 140 G N 0.156 109.078 108.800 0.203 0.000 2.428 140 G HA2 0.519 4.479 3.960 0.000 0.000 0.304 140 G HA3 0.519 4.479 3.960 0.000 0.000 0.304 140 G C -1.798 173.269 174.900 0.279 0.000 1.303 140 G CA -0.448 44.773 45.100 0.201 0.000 0.825 140 G HN 1.153 nan 8.290 nan 0.000 0.484 141 H N 0.214 119.364 119.070 0.134 0.000 2.851 141 H HA 0.654 5.210 4.556 0.000 0.000 0.372 141 H C -1.759 173.608 175.328 0.065 0.000 1.158 141 H CA -0.107 55.947 56.048 0.010 0.000 1.159 141 H CB 2.668 32.311 29.762 -0.199 0.000 1.757 141 H HN 0.791 nan 8.280 nan 0.000 0.546 142 D N 1.769 121.749 120.400 -0.699 0.000 2.736 142 D HA 0.340 4.980 4.640 0.000 0.000 0.223 142 D C 0.445 176.407 176.300 -0.563 0.000 1.231 142 D CA -0.213 53.553 54.000 -0.389 0.000 0.818 142 D CB 1.119 41.846 40.800 -0.121 0.000 1.587 142 D HN 0.482 nan 8.370 nan 0.000 0.463 143 A N 1.604 124.269 122.820 -0.257 0.000 2.032 143 A HA -0.182 4.138 4.320 0.000 0.000 0.221 143 A C 1.189 178.698 177.584 -0.125 0.000 1.165 143 A CA 1.829 53.781 52.037 -0.143 0.000 0.645 143 A CB -0.814 18.159 19.000 -0.044 0.000 0.807 143 A HN 0.690 nan 8.150 nan 0.000 0.453 144 D N -1.336 118.992 120.400 -0.120 0.000 2.363 144 D HA 0.349 4.989 4.640 0.000 0.000 0.226 144 D C 1.017 177.278 176.300 -0.065 0.000 1.020 144 D CA 0.890 54.847 54.000 -0.071 0.000 0.892 144 D CB 0.286 41.055 40.800 -0.051 0.000 0.900 144 D HN 0.497 nan 8.370 nan 0.000 0.531 145 G N -0.946 107.709 108.800 -0.241 0.000 3.003 145 G HA2 0.269 4.229 3.960 0.000 0.000 0.243 145 G HA3 0.269 4.229 3.960 0.000 0.000 0.243 145 G C -1.380 173.383 174.900 -0.230 0.000 1.176 145 G CA -0.840 44.064 45.100 -0.327 0.000 0.812 145 G HN -0.032 nan 8.290 nan 0.000 0.584 146 Y N 1.560 121.993 120.300 0.221 0.000 2.544 146 Y HA 0.450 5.000 4.550 0.000 0.000 0.330 146 Y C 0.910 176.867 175.900 0.096 0.000 1.136 146 Y CA 0.505 58.729 58.100 0.207 0.000 1.417 146 Y CB 0.611 39.195 38.460 0.206 0.000 1.229 146 Y HN 0.215 nan 8.280 nan 0.000 0.532 147 Q N 2.622 122.555 119.800 0.222 0.000 2.397 147 Q HA 0.637 4.977 4.340 0.000 0.000 0.275 147 Q C -1.791 174.236 176.000 0.045 0.000 1.090 147 Q CA -1.252 54.589 55.803 0.062 0.000 0.809 147 Q CB 2.984 31.769 28.738 0.078 0.000 1.362 147 Q HN 0.555 nan 8.270 nan 0.000 0.431 148 L N 1.857 122.996 121.223 -0.140 0.000 2.381 148 L HA 0.661 5.001 4.340 0.000 0.000 0.274 148 L C -1.982 174.774 176.870 -0.190 0.000 0.988 148 L CA -0.151 54.660 54.840 -0.049 0.000 0.824 148 L CB 1.043 43.098 42.059 -0.007 0.000 1.263 148 L HN 0.528 nan 8.230 nan 0.000 0.410 149 F N 3.231 123.282 119.950 0.169 0.000 2.563 149 F HA 0.471 4.998 4.527 0.000 0.000 0.316 149 F C -0.342 175.633 175.800 0.292 0.000 1.076 149 F CA -0.526 57.621 58.000 0.245 0.000 0.921 149 F CB 1.744 40.825 39.000 0.136 0.000 1.209 149 F HN 0.512 nan 8.300 nan 0.000 0.462 150 H N 1.696 121.070 119.070 0.506 0.000 2.587 150 H HA 0.764 5.320 4.556 0.000 0.000 0.325 150 H C -1.529 174.019 175.328 0.367 0.000 1.012 150 H CA -0.853 55.397 56.048 0.337 0.000 1.213 150 H CB 1.265 31.209 29.762 0.304 0.000 1.431 150 H HN 0.791 nan 8.280 nan 0.000 0.492 151 A N 5.375 128.245 122.820 0.083 0.000 2.288 151 A HA 0.349 4.669 4.320 0.000 0.000 0.320 151 A C -0.387 177.115 177.584 -0.137 0.000 1.217 151 A CA -0.704 51.328 52.037 -0.008 0.000 0.840 151 A CB 0.888 19.892 19.000 0.006 0.000 1.179 151 A HN 0.873 nan 8.150 nan 0.000 0.504 152 E N 2.466 122.591 120.200 -0.125 0.000 2.243 152 E HA 0.348 4.698 4.350 0.000 0.000 0.260 152 E C -1.947 174.688 176.600 0.059 0.000 0.985 152 E CA -1.861 54.504 56.400 -0.059 0.000 0.858 152 E CB 1.169 30.830 29.700 -0.065 0.000 1.210 152 E HN 0.361 nan 8.360 nan 0.000 0.411 153 P HA -0.104 nan 4.420 nan 0.000 0.233 153 P C 1.128 178.509 177.300 0.136 0.000 1.167 153 P CA 0.783 63.971 63.100 0.147 0.000 0.770 153 P CB 0.184 31.942 31.700 0.097 0.000 0.837 154 S N -1.117 114.646 115.700 0.104 0.000 2.399 154 S HA 0.012 4.482 4.470 0.000 0.000 0.231 154 S C 1.890 176.563 174.600 0.122 0.000 1.022 154 S CA 1.428 59.692 58.200 0.107 0.000 0.983 154 S CB -1.347 61.903 63.200 0.082 0.000 0.803 154 S HN 0.275 nan 8.310 nan 0.000 0.480 155 G N 0.377 109.251 108.800 0.124 0.000 2.238 155 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 155 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 155 G C 0.298 175.275 174.900 0.128 0.000 0.996 155 G CA 0.316 45.492 45.100 0.127 0.000 0.632 155 G HN 1.275 nan 8.290 nan 0.000 0.503 156 T N -0.086 114.522 114.554 0.089 0.000 2.928 156 T HA 0.766 5.116 4.350 0.000 0.000 0.284 156 T C -0.143 174.616 174.700 0.099 0.000 1.008 156 T CA 0.002 62.112 62.100 0.016 0.000 1.057 156 T CB 1.457 70.302 68.868 -0.038 0.000 1.018 156 T HN 1.437 nan 8.240 nan 0.000 0.493 157 F N 0.530 120.470 119.950 -0.017 0.000 2.599 157 F HA 0.805 5.332 4.527 0.000 0.000 0.311 157 F C -1.766 174.092 175.800 0.097 0.000 1.076 157 F CA -1.727 56.311 58.000 0.064 0.000 0.937 157 F CB 1.107 40.124 39.000 0.030 0.000 1.282 157 F HN 0.570 nan 8.300 nan 0.000 0.460 158 Y N 0.934 121.449 120.300 0.359 0.000 2.536 158 Y HA 0.596 5.146 4.550 0.000 0.000 0.347 158 Y C -0.393 175.700 175.900 0.322 0.000 1.000 158 Y CA -1.047 57.174 58.100 0.202 0.000 1.051 158 Y CB 2.189 40.692 38.460 0.071 0.000 1.259 158 Y HN 0.763 nan 8.280 nan 0.000 0.468 159 R N 2.149 122.736 120.500 0.145 0.000 2.393 159 R HA 0.506 4.846 4.340 0.000 0.000 0.310 159 R C -1.948 174.215 176.300 -0.230 0.000 0.968 159 R CA -0.338 55.648 56.100 -0.190 0.000 0.867 159 R CB 0.705 30.765 30.300 -0.401 0.000 1.124 159 R HN 0.707 nan 8.270 nan 0.000 0.450 160 Y N 1.422 121.624 120.300 -0.163 0.000 2.602 160 Y HA 0.280 4.830 4.550 0.000 0.000 0.342 160 Y C 0.676 176.398 175.900 -0.297 0.000 1.029 160 Y CA -0.817 57.169 58.100 -0.191 0.000 1.080 160 Y CB 2.184 40.553 38.460 -0.152 0.000 1.284 160 Y HN 0.644 nan 8.280 nan 0.000 0.485 161 N N 0.334 118.853 118.700 -0.302 0.000 2.392 161 N HA 0.428 5.168 4.740 0.000 0.000 0.177 161 N C -0.740 174.446 175.510 -0.541 0.000 1.066 161 N CA 0.534 53.212 53.050 -0.620 0.000 0.895 161 N CB 0.572 38.125 38.487 -1.558 0.000 0.988 161 N HN 0.574 nan 8.380 nan 0.000 0.457 162 A N 0.250 122.860 122.820 -0.350 0.000 2.594 162 A HA 0.686 5.006 4.320 0.000 0.000 0.296 162 A C -1.621 175.845 177.584 -0.196 0.000 1.056 162 A CA -0.586 51.325 52.037 -0.211 0.000 0.693 162 A CB 1.552 20.437 19.000 -0.191 0.000 1.278 162 A HN -0.016 nan 8.150 nan 0.000 0.408 163 K N 0.145 120.396 120.400 -0.249 0.000 2.572 163 K HA 0.773 5.093 4.320 0.000 0.000 0.263 163 K C -1.504 174.897 176.600 -0.333 0.000 0.932 163 K CA 0.543 56.553 56.287 -0.461 0.000 0.838 163 K CB 1.892 33.873 32.500 -0.865 0.000 1.366 163 K HN 1.994 nan 8.250 nan 0.000 0.425 164 A N 4.108 126.725 122.820 -0.339 0.000 2.371 164 A HA 0.851 5.171 4.320 0.000 0.000 0.311 164 A C -0.897 176.524 177.584 -0.273 0.000 1.068 164 A CA -0.762 51.133 52.037 -0.236 0.000 0.744 164 A CB 0.376 19.284 19.000 -0.154 0.000 1.239 164 A HN 0.792 nan 8.150 nan 0.000 0.435 165 I N -0.727 119.714 120.570 -0.214 0.000 2.828 165 I HA 0.980 5.150 4.170 0.000 0.000 0.302 165 I C 0.243 176.304 176.117 -0.094 0.000 1.101 165 I CA -0.350 60.839 61.300 -0.185 0.000 1.031 165 I CB 2.257 40.136 38.000 -0.201 0.000 1.231 165 I HN 1.628 nan 8.210 nan 0.000 0.427 166 G N 3.034 111.799 108.800 -0.058 0.000 2.352 166 G HA2 -0.109 3.851 3.960 0.000 0.000 0.324 166 G HA3 -0.109 3.851 3.960 0.000 0.000 0.324 166 G C 0.288 175.172 174.900 -0.026 0.000 1.249 166 G CA 0.056 45.137 45.100 -0.031 0.000 1.053 166 G HN 1.267 nan 8.290 nan 0.000 0.492 167 S N -0.687 115.002 115.700 -0.019 0.000 2.353 167 S HA 0.119 4.589 4.470 0.000 0.000 0.222 167 S C 2.248 176.835 174.600 -0.020 0.000 1.035 167 S CA 2.316 60.507 58.200 -0.015 0.000 1.025 167 S CB -0.662 62.532 63.200 -0.010 0.000 0.902 167 S HN 2.200 nan 8.310 nan 0.000 0.440 168 G N 1.305 110.089 108.800 -0.026 0.000 3.379 168 G HA2 0.320 4.280 3.960 0.000 0.000 0.253 168 G HA3 0.320 4.280 3.960 0.000 0.000 0.253 168 G C 1.191 176.067 174.900 -0.040 0.000 1.262 168 G CA 0.362 45.446 45.100 -0.028 0.000 0.959 168 G HN 0.658 nan 8.290 nan 0.000 0.524 169 S N 1.813 117.483 115.700 -0.051 0.000 2.354 169 S HA -0.226 4.244 4.470 0.000 0.000 0.219 169 S C 2.159 176.718 174.600 -0.069 0.000 1.035 169 S CA 1.692 59.847 58.200 -0.076 0.000 1.037 169 S CB -0.363 62.784 63.200 -0.089 0.000 0.956 169 S HN 0.463 nan 8.310 nan 0.000 0.428 170 E N 2.709 122.880 120.200 -0.049 0.000 2.118 170 E HA -0.078 4.272 4.350 0.000 0.000 0.195 170 E C 2.116 178.698 176.600 -0.031 0.000 0.992 170 E CA 1.618 57.995 56.400 -0.038 0.000 0.804 170 E CB -1.577 28.108 29.700 -0.024 0.000 0.741 170 E HN 0.592 nan 8.360 nan 0.000 0.458 171 G N 1.510 110.293 108.800 -0.027 0.000 2.464 171 G HA2 -0.121 3.839 3.960 0.000 0.000 0.214 171 G HA3 -0.121 3.839 3.960 0.000 0.000 0.214 171 G C 1.878 176.764 174.900 -0.023 0.000 1.218 171 G CA 1.769 46.856 45.100 -0.021 0.000 0.794 171 G HN 0.522 nan 8.290 nan 0.000 0.542 172 A N -0.015 122.786 122.820 -0.032 0.000 1.978 172 A HA -0.130 4.190 4.320 0.000 0.000 0.220 172 A C 2.294 179.854 177.584 -0.039 0.000 1.170 172 A CA 2.408 54.425 52.037 -0.034 0.000 0.636 172 A CB -0.444 18.530 19.000 -0.044 0.000 0.810 172 A HN 0.440 nan 8.150 nan 0.000 0.448 173 Q N -0.079 119.689 119.800 -0.054 0.000 1.993 173 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 173 Q C 2.176 178.161 176.000 -0.025 0.000 0.984 173 Q CA 2.428 58.194 55.803 -0.061 0.000 0.837 173 Q CB -0.770 27.922 28.738 -0.077 0.000 0.902 173 Q HN 0.540 nan 8.270 nan 0.000 0.423 174 A N 0.147 122.958 122.820 -0.016 0.000 1.958 174 A HA -0.288 4.032 4.320 0.000 0.000 0.221 174 A C 2.034 179.624 177.584 0.011 0.000 1.178 174 A CA 2.089 54.126 52.037 0.000 0.000 0.642 174 A CB -0.893 18.106 19.000 -0.001 0.000 0.816 174 A HN 0.537 nan 8.150 nan 0.000 0.453 175 E N 0.215 120.418 120.200 0.005 0.000 2.058 175 E HA -0.151 4.199 4.350 0.000 0.000 0.194 175 E C 1.827 178.447 176.600 0.033 0.000 0.997 175 E CA 1.494 57.902 56.400 0.014 0.000 0.801 175 E CB -0.449 29.254 29.700 0.005 0.000 0.746 175 E HN 0.611 nan 8.360 nan 0.000 0.450 176 L N 0.055 121.297 121.223 0.032 0.000 2.131 176 L HA -0.174 4.166 4.340 0.000 0.000 0.210 176 L C 2.390 179.328 176.870 0.112 0.000 1.092 176 L CA 0.452 55.333 54.840 0.069 0.000 0.759 176 L CB -0.481 41.595 42.059 0.028 0.000 0.903 176 L HN 0.272 nan 8.230 nan 0.000 0.435 177 L N 0.188 121.455 121.223 0.074 0.000 2.043 177 L HA -0.257 4.083 4.340 0.000 0.000 0.212 177 L C 2.331 179.269 176.870 0.114 0.000 1.075 177 L CA 1.895 56.789 54.840 0.090 0.000 0.752 177 L CB -1.180 40.910 42.059 0.052 0.000 0.891 177 L HN 0.486 nan 8.230 nan 0.000 0.432 178 N N -0.646 118.104 118.700 0.083 0.000 2.197 178 N HA -0.113 4.627 4.740 0.000 0.000 0.184 178 N C 1.632 177.187 175.510 0.074 0.000 1.030 178 N CA 0.705 53.795 53.050 0.067 0.000 0.851 178 N CB -0.138 38.373 38.487 0.040 0.000 1.003 178 N HN 0.274 nan 8.380 nan 0.000 0.430 179 E N 0.283 120.530 120.200 0.079 0.000 2.153 179 E HA -0.133 4.217 4.350 0.000 0.000 0.194 179 E C 0.719 177.366 176.600 0.079 0.000 0.988 179 E CA 0.423 56.862 56.400 0.066 0.000 0.811 179 E CB -0.124 29.615 29.700 0.064 0.000 0.746 179 E HN 0.373 nan 8.360 nan 0.000 0.466 185 T N -1.398 113.116 114.554 -0.067 0.000 2.940 185 T HA 0.441 4.791 4.350 0.000 0.000 0.288 185 T C 0.621 175.299 174.700 -0.037 0.000 1.033 185 T CA -0.704 61.367 62.100 -0.048 0.000 1.033 185 T CB 1.677 70.521 68.868 -0.040 0.000 1.079 185 T HN 0.476 nan 8.240 nan 0.000 0.496 186 L N 1.278 122.477 121.223 -0.039 0.000 1.990 186 L HA -0.033 4.307 4.340 0.000 0.000 0.213 186 L C 2.531 179.404 176.870 0.005 0.000 1.072 186 L CA 1.927 56.752 54.840 -0.024 0.000 0.755 186 L CB -0.892 41.151 42.059 -0.026 0.000 0.889 186 L HN 0.691 nan 8.230 nan 0.000 0.432 187 K N 0.004 120.405 120.400 0.001 0.000 2.059 187 K HA -0.226 4.094 4.320 0.000 0.000 0.212 187 K C 2.005 178.610 176.600 0.008 0.000 1.050 187 K CA 2.106 58.398 56.287 0.009 0.000 0.927 187 K CB -0.348 32.149 32.500 -0.006 0.000 0.714 187 K HN 0.597 nan 8.250 nan 0.000 0.447 188 E N 0.054 120.250 120.200 -0.007 0.000 2.051 188 E HA -0.155 4.195 4.350 0.000 0.000 0.192 188 E C 2.069 178.671 176.600 0.002 0.000 0.991 188 E CA 1.078 57.471 56.400 -0.010 0.000 0.799 188 E CB -0.153 29.529 29.700 -0.031 0.000 0.748 188 E HN 0.302 nan 8.360 nan 0.000 0.449 189 A N 1.668 124.492 122.820 0.007 0.000 1.908 189 A HA -0.266 4.054 4.320 0.000 0.000 0.218 189 A C 1.967 179.564 177.584 0.020 0.000 1.181 189 A CA 1.679 53.731 52.037 0.025 0.000 0.627 189 A CB -0.511 18.508 19.000 0.031 0.000 0.818 189 A HN 0.188 nan 8.150 nan 0.000 0.445 190 E N -0.621 119.595 120.200 0.026 0.000 2.033 190 E HA -0.222 4.128 4.350 0.000 0.000 0.199 190 E C 1.915 178.532 176.600 0.028 0.000 1.011 190 E CA 1.355 57.777 56.400 0.037 0.000 0.815 190 E CB -0.317 29.448 29.700 0.107 0.000 0.755 190 E HN 0.396 nan 8.360 nan 0.000 0.451 191 L N 0.578 121.817 121.223 0.028 0.000 1.989 191 L HA -0.195 4.145 4.340 0.000 0.000 0.211 191 L C 2.353 179.230 176.870 0.012 0.000 1.071 191 L CA 1.314 56.165 54.840 0.019 0.000 0.749 191 L CB -1.048 41.018 42.059 0.012 0.000 0.890 191 L HN 0.209 nan 8.230 nan 0.000 0.431 192 L N -0.938 120.293 121.223 0.013 0.000 1.971 192 L HA -0.228 4.112 4.340 0.000 0.000 0.215 192 L C 2.558 179.435 176.870 0.011 0.000 1.072 192 L CA 1.675 56.524 54.840 0.016 0.000 0.758 192 L CB -0.876 41.200 42.059 0.028 0.000 0.889 192 L HN 0.058 nan 8.230 nan 0.000 0.433 193 V N -0.745 119.173 119.914 0.007 0.000 2.252 193 V HA -0.322 3.798 4.120 0.000 0.000 0.249 193 V C 2.548 178.635 176.094 -0.012 0.000 1.056 193 V CA 1.808 64.103 62.300 -0.008 0.000 1.022 193 V CB -0.676 31.131 31.823 -0.026 0.000 0.641 193 V HN 0.441 nan 8.190 nan 0.000 0.445 194 L N 0.049 121.267 121.223 -0.008 0.000 2.081 194 L HA -0.214 4.126 4.340 0.000 0.000 0.212 194 L C 2.382 179.251 176.870 -0.002 0.000 1.080 194 L CA 2.121 56.959 54.840 -0.004 0.000 0.754 194 L CB -0.963 41.101 42.059 0.008 0.000 0.893 194 L HN 0.379 nan 8.230 nan 0.000 0.433 195 K N -0.686 119.714 120.400 0.001 0.000 1.980 195 K HA -0.160 4.160 4.320 0.000 0.000 0.208 195 K C 2.129 178.728 176.600 -0.002 0.000 1.043 195 K CA 1.592 57.880 56.287 0.001 0.000 0.938 195 K CB -0.193 32.309 32.500 0.003 0.000 0.724 195 K HN 0.152 nan 8.250 nan 0.000 0.438 196 I N 2.131 122.699 120.570 -0.003 0.000 2.194 196 I HA -0.302 3.868 4.170 0.000 0.000 0.246 196 I C 2.283 178.393 176.117 -0.012 0.000 1.093 196 I CA 1.215 62.511 61.300 -0.007 0.000 1.355 196 I CB -0.405 37.589 38.000 -0.009 0.000 1.046 196 I HN 0.219 nan 8.210 nan 0.000 0.413 197 L N 0.107 121.321 121.223 -0.014 0.000 1.990 197 L HA -0.315 4.025 4.340 0.000 0.000 0.213 197 L C 2.624 179.487 176.870 -0.011 0.000 1.072 197 L CA 1.836 56.666 54.840 -0.016 0.000 0.755 197 L CB -0.617 41.431 42.059 -0.017 0.000 0.889 197 L HN 0.253 nan 8.230 nan 0.000 0.432 198 K N -0.343 120.052 120.400 -0.008 0.000 2.074 198 K HA -0.265 4.055 4.320 0.000 0.000 0.209 198 K C 2.083 178.679 176.600 -0.005 0.000 1.048 198 K CA 1.734 58.018 56.287 -0.005 0.000 0.926 198 K CB -0.014 32.484 32.500 -0.003 0.000 0.713 198 K HN 0.404 nan 8.250 nan 0.000 0.444 199 Q N 0.004 119.800 119.800 -0.006 0.000 1.965 199 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 199 Q C 2.203 178.199 176.000 -0.008 0.000 0.981 199 Q CA 1.963 57.763 55.803 -0.006 0.000 0.834 199 Q CB -0.228 28.506 28.738 -0.006 0.000 0.900 199 Q HN 0.403 nan 8.270 nan 0.000 0.426 200 V N -1.735 118.172 119.914 -0.011 0.000 2.970 200 V HA -0.015 4.105 4.120 0.000 0.000 0.260 200 V C 1.172 177.259 176.094 -0.011 0.000 1.100 200 V CA 0.534 62.827 62.300 -0.013 0.000 1.122 200 V CB -0.595 31.217 31.823 -0.018 0.000 0.721 200 V HN 0.175 nan 8.190 nan 0.000 0.483 201 M N 1.211 120.805 119.600 -0.010 0.000 2.248 201 M HA 0.243 4.723 4.480 0.000 0.000 0.337 201 M C 0.663 176.959 176.300 -0.006 0.000 1.121 201 M CA 0.282 55.577 55.300 -0.008 0.000 1.155 201 M CB 0.453 33.049 32.600 -0.007 0.000 1.514 201 M HN 0.299 nan 8.290 nan 0.000 0.452 206 K N 1.857 122.256 120.400 -0.001 0.000 2.273 206 K HA 0.291 4.611 4.320 0.000 0.000 0.287 206 K C 0.103 176.703 176.600 0.000 0.000 1.089 206 K CA -0.344 55.943 56.287 -0.001 0.000 0.909 206 K CB 0.219 32.719 32.500 -0.000 0.000 1.123 206 K HN 0.546 nan 8.250 nan 0.000 0.473 207 L N 6.346 127.569 121.223 -0.000 0.000 2.700 207 L HA -0.066 4.274 4.340 0.000 0.000 0.272 207 L C -0.268 176.604 176.870 0.002 0.000 1.176 207 L CA 0.512 55.352 54.840 0.000 0.000 0.961 207 L CB -0.058 42.001 42.059 -0.001 0.000 1.249 207 L HN 0.796 nan 8.230 nan 0.000 0.487 208 D N 4.550 124.952 120.400 0.004 0.000 2.639 208 D HA 0.136 4.776 4.640 0.000 0.000 0.260 208 D C -0.764 175.541 176.300 0.008 0.000 1.079 208 D CA -0.683 53.320 54.000 0.006 0.000 1.113 208 D CB 0.770 41.572 40.800 0.005 0.000 1.412 208 D HN 0.477 nan 8.370 nan 0.000 0.573 209 E N 0.641 120.848 120.200 0.011 0.000 1.791 209 E HA 0.384 4.734 4.350 0.000 0.000 0.263 209 E C 0.170 176.778 176.600 0.014 0.000 1.213 209 E CA -0.314 56.096 56.400 0.015 0.000 0.991 209 E CB -0.792 28.919 29.700 0.019 0.000 1.068 209 E HN 0.752 nan 8.360 nan 0.000 0.417 210 A N 2.833 125.654 122.820 0.001 0.000 2.949 210 A HA -0.250 4.070 4.320 0.000 0.000 0.630 210 A C -0.149 177.433 177.584 -0.003 0.000 1.930 210 A CA 1.246 53.281 52.037 -0.004 0.000 2.224 210 A CB -0.570 18.427 19.000 -0.005 0.000 1.806 210 A HN 0.861 nan 8.150 nan 0.000 0.605 211 Q N 0.014 119.805 119.800 -0.016 0.000 2.315 211 Q HA 0.759 5.099 4.340 0.000 0.000 0.273 211 Q C -1.383 174.572 176.000 -0.075 0.000 1.053 211 Q CA -0.781 55.008 55.803 -0.024 0.000 0.817 211 Q CB 1.380 30.111 28.738 -0.010 0.000 1.326 211 Q HN 0.868 nan 8.270 nan 0.000 0.423 212 L N 1.704 122.849 121.223 -0.130 0.000 2.313 212 L HA 0.808 5.148 4.340 0.000 0.000 0.268 212 L C -0.559 175.967 176.870 -0.573 0.000 1.010 212 L CA -0.611 54.023 54.840 -0.342 0.000 0.814 212 L CB 2.180 43.992 42.059 -0.412 0.000 1.304 212 L HN 0.963 nan 8.230 nan 0.000 0.441 213 S N -0.280 114.930 115.700 -0.817 0.000 2.633 213 S HA 0.630 5.100 4.470 0.000 0.000 0.271 213 S C -0.939 173.309 174.600 -0.586 0.000 1.112 213 S CA -0.778 56.961 58.200 -0.769 0.000 0.828 213 S CB 1.222 64.146 63.200 -0.460 0.000 1.086 213 S HN 1.002 nan 8.310 nan 0.000 0.461 214 C N 0.666 119.734 119.300 -0.385 0.000 3.258 214 C HA 0.940 5.400 4.460 0.000 0.000 0.376 214 C C -1.516 173.454 174.990 -0.032 0.000 1.869 214 C CA -0.666 58.277 59.018 -0.126 0.000 1.189 214 C CB 0.801 28.536 27.740 -0.008 0.000 2.230 214 C HN 1.388 nan 8.230 nan 0.000 0.432 215 I N 2.753 123.390 120.570 0.111 0.000 2.675 215 I HA 0.515 4.685 4.170 0.000 0.000 0.284 215 I C -0.582 175.699 176.117 0.275 0.000 1.285 215 I CA 0.439 61.877 61.300 0.231 0.000 1.079 215 I CB 1.519 39.745 38.000 0.376 0.000 1.318 215 I HN 1.233 nan 8.210 nan 0.000 0.439 216 T N 2.900 117.597 114.554 0.238 0.000 2.912 216 T HA 0.419 4.769 4.350 0.000 0.000 0.288 216 T C 0.935 175.749 174.700 0.190 0.000 1.030 216 T CA -0.716 61.557 62.100 0.288 0.000 1.020 216 T CB 2.646 71.591 68.868 0.129 0.000 1.056 216 T HN 0.716 nan 8.240 nan 0.000 0.480 217 K N 0.504 120.941 120.400 0.063 0.000 2.074 217 K HA -0.224 4.096 4.320 0.000 0.000 0.209 217 K C 2.154 178.728 176.600 -0.043 0.000 1.048 217 K CA 1.624 57.770 56.287 -0.234 0.000 0.926 217 K CB -0.118 32.085 32.500 -0.495 0.000 0.713 217 K HN 0.761 nan 8.250 nan 0.000 0.444 218 Q N 0.245 120.052 119.800 0.013 0.000 1.990 218 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 218 Q C 0.537 176.560 176.000 0.038 0.000 0.980 218 Q CA 2.268 58.084 55.803 0.022 0.000 0.832 218 Q CB 0.137 28.890 28.738 0.025 0.000 0.897 218 Q HN 0.395 nan 8.270 nan 0.000 0.427 219 D N -0.842 119.589 120.400 0.052 0.000 2.369 219 D HA 0.246 4.886 4.640 0.000 0.000 0.211 219 D C 0.451 176.805 176.300 0.090 0.000 1.077 219 D CA 0.667 54.701 54.000 0.057 0.000 0.842 219 D CB 0.764 41.587 40.800 0.038 0.000 0.947 219 D HN 0.510 nan 8.370 nan 0.000 0.509 220 G N 1.278 110.150 108.800 0.121 0.000 2.598 220 G HA2 -0.297 3.663 3.960 0.000 0.000 0.244 220 G HA3 -0.297 3.663 3.960 0.000 0.000 0.244 220 G C -0.417 174.615 174.900 0.220 0.000 1.302 220 G CA -0.515 44.697 45.100 0.187 0.000 0.903 220 G HN 0.278 nan 8.290 nan 0.000 0.575 221 F N 2.245 122.257 119.950 0.103 0.000 2.444 221 F HA 0.660 5.187 4.527 0.000 0.000 0.360 221 F C 0.375 176.226 175.800 0.084 0.000 1.106 221 F CA -0.330 57.722 58.000 0.088 0.000 1.170 221 F CB 0.637 39.674 39.000 0.062 0.000 1.113 221 F HN 0.338 nan 8.300 nan 0.000 0.521 222 K N 7.698 127.787 120.400 -0.518 0.000 2.371 222 K HA 0.488 4.808 4.320 0.000 0.000 0.251 222 K C -0.919 175.358 176.600 -0.539 0.000 0.934 222 K CA -0.638 55.430 56.287 -0.365 0.000 0.798 222 K CB 2.540 34.993 32.500 -0.078 0.000 1.204 222 K HN 0.649 nan 8.250 nan 0.000 0.427 223 I N 3.358 123.755 120.570 -0.289 0.000 2.330 223 I HA 0.243 4.413 4.170 0.000 0.000 0.289 223 I C 0.003 176.174 176.117 0.091 0.000 1.001 223 I CA -0.873 60.327 61.300 -0.166 0.000 1.193 223 I CB 0.620 38.583 38.000 -0.062 0.000 1.345 223 I HN 0.398 nan 8.210 nan 0.000 0.461 224 Y N 5.302 125.524 120.300 -0.129 0.000 2.650 224 Y HA -0.059 4.491 4.550 0.000 0.000 0.331 224 Y C 1.059 176.928 175.900 -0.051 0.000 1.165 224 Y CA -1.071 56.981 58.100 -0.080 0.000 1.473 224 Y CB 0.318 38.738 38.460 -0.067 0.000 1.224 224 Y HN 0.572 nan 8.280 nan 0.000 0.533 225 D N 2.526 122.981 120.400 0.091 0.000 2.362 225 D HA -0.045 4.595 4.640 0.000 0.000 0.242 225 D C 0.200 176.530 176.300 0.049 0.000 1.132 225 D CA -0.271 53.758 54.000 0.048 0.000 0.907 225 D CB 0.704 41.513 40.800 0.015 0.000 1.195 225 D HN 0.637 nan 8.370 nan 0.000 0.429 226 N N 0.617 119.339 118.700 0.036 0.000 2.069 226 N HA -0.256 4.484 4.740 0.000 0.000 0.196 226 N C 1.203 176.726 175.510 0.022 0.000 1.024 226 N CA 1.612 54.680 53.050 0.031 0.000 0.869 226 N CB -0.092 38.407 38.487 0.021 0.000 1.035 226 N HN 0.502 nan 8.380 nan 0.000 0.434 227 E N 0.947 121.152 120.200 0.008 0.000 2.097 227 E HA -0.195 4.155 4.350 0.000 0.000 0.196 227 E C 1.796 178.390 176.600 -0.011 0.000 1.000 227 E CA 1.072 57.470 56.400 -0.003 0.000 0.804 227 E CB -0.052 29.641 29.700 -0.011 0.000 0.740 227 E HN 0.314 nan 8.360 nan 0.000 0.454 228 K N -0.190 120.197 120.400 -0.022 0.000 2.148 228 K HA -0.100 4.220 4.320 0.000 0.000 0.204 228 K C 1.751 178.348 176.600 -0.005 0.000 1.050 228 K CA 1.559 57.811 56.287 -0.058 0.000 0.942 228 K CB 0.006 32.415 32.500 -0.152 0.000 0.724 228 K HN 0.090 nan 8.250 nan 0.000 0.446 229 T N 0.680 115.268 114.554 0.056 0.000 2.770 229 T HA -0.033 4.317 4.350 0.000 0.000 0.263 229 T C 1.870 176.598 174.700 0.046 0.000 1.039 229 T CA 1.049 63.205 62.100 0.093 0.000 1.142 229 T CB -0.308 68.617 68.868 0.094 0.000 0.868 229 T HN 0.381 nan 8.240 nan 0.000 0.435 230 A N 2.105 124.941 122.820 0.027 0.000 1.896 230 A HA -0.271 4.049 4.320 0.000 0.000 0.220 230 A C 2.156 179.746 177.584 0.010 0.000 1.206 230 A CA 2.083 54.129 52.037 0.015 0.000 0.647 230 A CB -0.747 18.258 19.000 0.008 0.000 0.828 230 A HN 0.609 nan 8.150 nan 0.000 0.455 231 E N -0.625 119.577 120.200 0.003 0.000 2.268 231 E HA -0.058 4.292 4.350 0.000 0.000 0.195 231 E C 1.863 178.465 176.600 0.003 0.000 0.995 231 E CA 0.672 57.071 56.400 -0.002 0.000 0.836 231 E CB -0.205 29.487 29.700 -0.014 0.000 0.763 231 E HN 0.648 nan 8.360 nan 0.000 0.491 232 L N 0.700 121.932 121.223 0.016 0.000 2.240 232 L HA 0.015 4.355 4.340 0.000 0.000 0.211 232 L C 1.499 178.382 176.870 0.023 0.000 1.106 232 L CA 0.134 54.990 54.840 0.027 0.000 0.793 232 L CB 0.014 42.111 42.059 0.063 0.000 0.927 232 L HN 0.077 nan 8.230 nan 0.000 0.446 236 E N 1.493 121.694 120.200 0.001 0.000 2.219 236 E HA -0.190 4.160 4.350 0.000 0.000 0.198 236 E C 1.722 178.323 176.600 0.001 0.000 0.998 236 E CA 1.219 57.619 56.400 -0.000 0.000 0.818 236 E CB 0.128 29.828 29.700 -0.000 0.000 0.741 236 E HN 0.353 nan 8.360 nan 0.000 0.477 237 L N 1.157 122.382 121.223 0.004 0.000 2.034 237 L HA -0.134 4.206 4.340 0.000 0.000 0.203 237 L C 2.425 179.296 176.870 0.002 0.000 1.074 237 L CA 1.914 56.756 54.840 0.004 0.000 0.748 237 L CB -0.821 41.242 42.059 0.007 0.000 0.905 237 L HN 0.106 nan 8.230 nan 0.000 0.439 238 K N 0.215 120.616 120.400 0.002 0.000 2.077 238 K HA -0.283 4.037 4.320 0.000 0.000 0.213 238 K C 1.776 178.375 176.600 -0.001 0.000 1.051 238 K CA 2.442 58.730 56.287 0.000 0.000 0.929 238 K CB -0.134 32.367 32.500 0.001 0.000 0.715 238 K HN 0.462 nan 8.250 nan 0.000 0.451 239 E N 0.228 120.427 120.200 -0.001 0.000 2.051 239 E HA -0.168 4.182 4.350 0.000 0.000 0.192 239 E C 1.975 178.574 176.600 -0.003 0.000 0.991 239 E CA 1.466 57.865 56.400 -0.003 0.000 0.799 239 E CB 0.040 29.738 29.700 -0.003 0.000 0.748 239 E HN 0.319 nan 8.360 nan 0.000 0.449 240 K N 0.541 120.939 120.400 -0.003 0.000 2.362 240 K HA -0.101 4.219 4.320 0.000 0.000 0.200 240 K C 1.780 178.378 176.600 -0.004 0.000 1.046 240 K CA 0.729 57.013 56.287 -0.004 0.000 0.952 240 K CB 0.102 32.600 32.500 -0.004 0.000 0.753 240 K HN 0.206 nan 8.250 nan 0.000 0.466 241 E N 0.381 120.580 120.200 -0.002 0.000 2.127 241 E HA -0.002 4.348 4.350 0.000 0.000 0.191 241 E C 1.769 178.368 176.600 -0.002 0.000 0.964 241 E CA 0.398 56.797 56.400 -0.002 0.000 0.832 241 E CB 0.122 29.821 29.700 -0.001 0.000 0.790 241 E HN 0.209 nan 8.360 nan 0.000 0.465 242 A N 1.202 124.021 122.820 -0.002 0.000 2.248 242 A HA 0.101 4.421 4.320 0.000 0.000 0.210 242 A C 1.890 179.472 177.584 -0.003 0.000 1.174 242 A CA 0.958 52.993 52.037 -0.002 0.000 0.750 242 A CB -0.263 18.735 19.000 -0.002 0.000 0.780 242 A HN 0.185 nan 8.150 nan 0.000 0.478 243 A N -1.042 121.776 122.820 -0.003 0.000 2.415 243 A HA 0.502 4.822 4.320 0.000 0.000 0.248 243 A C 0.364 177.945 177.584 -0.004 0.000 1.299 243 A CA 0.153 52.188 52.037 -0.004 0.000 0.899 243 A CB 0.066 19.063 19.000 -0.005 0.000 0.997 243 A HN 0.315 nan 8.150 nan 0.000 0.506 244 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 -0.003 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440