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 3nzj_1_R DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.288 176.300 -0.020 0.000 2.045 9 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 9 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 10 R N 0.239 120.725 120.500 -0.024 0.000 2.535 10 R HA 0.620 4.960 4.340 0.000 0.000 0.274 10 R C 0.427 176.724 176.300 -0.005 0.000 1.090 10 R CA -0.169 55.917 56.100 -0.023 0.000 0.930 10 R CB 1.487 31.744 30.300 -0.071 0.000 1.223 10 R HN 0.432 nan 8.270 nan 0.000 0.441 11 G N 1.088 109.895 108.800 0.012 0.000 2.378 11 G HA2 -0.175 3.785 3.960 0.000 0.000 0.334 11 G HA3 -0.175 3.785 3.960 0.000 0.000 0.334 11 G C 0.451 175.373 174.900 0.036 0.000 1.339 11 G CA 0.755 45.866 45.100 0.019 0.000 1.158 11 G HN 0.985 nan 8.290 nan 0.000 0.636 12 E N -2.304 117.874 120.200 -0.038 0.000 4.809 12 E HA -0.397 3.953 4.350 0.000 0.000 0.177 12 E C 0.616 177.198 176.600 -0.031 0.000 0.994 12 E CA 2.413 58.796 56.400 -0.029 0.000 1.398 12 E CB -0.667 29.016 29.700 -0.028 0.000 1.720 12 E HN 1.744 nan 8.360 nan 0.000 0.335 13 S N -2.035 113.691 115.700 0.044 0.000 2.651 13 S HA 0.233 4.703 4.470 0.000 0.000 0.270 13 S C -0.329 174.184 174.600 -0.146 0.000 0.659 13 S CA -0.082 58.075 58.200 -0.071 0.000 1.282 13 S CB -0.087 62.985 63.200 -0.213 0.000 1.578 13 S HN 0.367 nan 8.310 nan 0.000 0.493 14 D N -0.139 120.208 120.400 -0.087 0.000 5.004 14 D HA 0.162 4.802 4.640 0.000 0.000 0.132 14 D C -1.199 175.054 176.300 -0.078 0.000 0.647 14 D CA 0.840 54.812 54.000 -0.045 0.000 0.939 14 D CB -1.114 39.693 40.800 0.012 0.000 0.696 14 D HN 0.844 nan 8.370 nan 0.000 0.599 15 F N 0.233 120.206 119.950 0.038 0.000 2.608 15 F HA 0.521 5.048 4.527 0.000 0.000 0.309 15 F C 0.139 175.809 175.800 -0.217 0.000 1.103 15 F CA -0.541 57.387 58.000 -0.120 0.000 0.954 15 F CB 1.973 40.926 39.000 -0.078 0.000 1.267 15 F HN 0.262 nan 8.300 nan 0.000 0.444 16 S N 1.512 116.998 115.700 -0.356 0.000 2.652 16 S HA 0.451 4.921 4.470 0.000 0.000 0.270 16 S C -2.259 172.288 174.600 -0.088 0.000 1.243 16 S CA -1.163 56.741 58.200 -0.495 0.000 0.999 16 S CB 1.409 64.099 63.200 -0.850 0.000 0.973 16 S HN 0.392 nan 8.310 nan 0.000 0.544 17 P HA 0.003 nan 4.420 nan 0.000 0.236 17 P C 0.746 178.027 177.300 -0.031 0.000 1.172 17 P CA 0.649 63.756 63.100 0.011 0.000 0.759 17 P CB -0.487 31.242 31.700 0.048 0.000 0.843 18 S N -1.374 114.118 115.700 -0.346 0.000 2.845 18 S HA -0.041 4.429 4.470 0.000 0.000 0.246 18 S C 2.022 176.507 174.600 -0.191 0.000 0.987 18 S CA 0.598 58.679 58.200 -0.198 0.000 1.012 18 S CB -1.817 61.300 63.200 -0.138 0.000 0.793 18 S HN 0.353 nan 8.310 nan 0.000 0.544 19 G N 2.404 111.146 108.800 -0.096 0.000 2.650 19 G HA2 -0.526 3.434 3.960 0.000 0.000 0.246 19 G HA3 -0.526 3.434 3.960 0.000 0.000 0.246 19 G C 0.286 175.213 174.900 0.046 0.000 0.999 19 G CA 1.008 46.027 45.100 -0.135 0.000 0.671 19 G HN 1.122 nan 8.290 nan 0.000 0.579 20 N N 0.409 119.114 118.700 0.008 0.000 2.035 20 N HA 0.014 4.754 4.740 0.000 0.000 0.256 20 N C 0.536 176.049 175.510 0.005 0.000 1.238 20 N CA 1.042 54.095 53.050 0.006 0.000 0.856 20 N CB -0.286 38.204 38.487 0.004 0.000 1.044 20 N HN 1.494 nan 8.380 nan 0.000 0.480 21 L N -1.580 119.569 121.223 -0.123 0.000 3.147 21 L HA -0.284 4.056 4.340 0.000 0.000 0.550 21 L C 0.833 177.549 176.870 -0.256 0.000 1.001 21 L CA 0.191 54.876 54.840 -0.258 0.000 1.283 21 L CB -1.028 40.917 42.059 -0.190 0.000 1.248 21 L HN 0.595 nan 8.230 nan 0.000 0.613 22 F N 0.645 120.435 119.950 -0.267 0.000 2.039 22 F HA -0.369 4.158 4.527 0.000 0.000 0.296 22 F C 2.432 177.763 175.800 -0.782 0.000 1.119 22 F CA 2.224 59.864 58.000 -0.599 0.000 1.211 22 F CB -0.254 38.428 39.000 -0.530 0.000 0.956 22 F HN 0.644 nan 8.300 nan 0.000 0.496 23 Q N 0.119 119.786 119.800 -0.221 0.000 2.152 23 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 23 Q C 2.499 178.393 176.000 -0.176 0.000 0.985 23 Q CA 1.556 57.248 55.803 -0.185 0.000 0.863 23 Q CB -0.918 27.734 28.738 -0.144 0.000 0.904 23 Q HN 0.367 nan 8.270 nan 0.000 0.422 24 V N 1.326 121.152 119.914 -0.146 0.000 2.358 24 V HA -0.193 3.927 4.120 0.000 0.000 0.246 24 V C 2.251 178.326 176.094 -0.031 0.000 1.047 24 V CA 1.553 63.800 62.300 -0.088 0.000 1.035 24 V CB -0.397 31.416 31.823 -0.017 0.000 0.658 24 V HN 0.249 nan 8.190 nan 0.000 0.452 25 E N -0.247 119.921 120.200 -0.054 0.000 2.051 25 E HA -0.185 4.165 4.350 0.000 0.000 0.192 25 E C 2.205 178.916 176.600 0.186 0.000 0.991 25 E CA 1.406 57.830 56.400 0.040 0.000 0.799 25 E CB -0.468 29.243 29.700 0.018 0.000 0.748 25 E HN 0.662 nan 8.360 nan 0.000 0.449 26 Y N 0.983 121.318 120.300 0.058 0.000 2.333 26 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 26 Y C 2.662 178.570 175.900 0.013 0.000 1.144 26 Y CA 0.604 58.729 58.100 0.042 0.000 1.228 26 Y CB -1.118 37.367 38.460 0.042 0.000 0.985 26 Y HN -0.006 nan 8.280 nan 0.000 0.542 27 S N -0.226 115.558 115.700 0.141 0.000 2.368 27 S HA -0.111 4.359 4.470 0.000 0.000 0.224 27 S C 1.994 176.639 174.600 0.075 0.000 1.029 27 S CA 0.697 58.935 58.200 0.063 0.000 0.988 27 S CB -0.287 62.907 63.200 -0.010 0.000 0.838 27 S HN 0.222 nan 8.310 nan 0.000 0.462 28 L N 2.108 123.382 121.223 0.086 0.000 2.131 28 L HA 0.061 4.401 4.340 0.000 0.000 0.210 28 L C 2.539 179.459 176.870 0.083 0.000 1.092 28 L CA 1.533 56.425 54.840 0.087 0.000 0.759 28 L CB -0.991 41.123 42.059 0.091 0.000 0.903 28 L HN 0.303 nan 8.230 nan 0.000 0.435 29 E N -0.666 119.591 120.200 0.095 0.000 2.150 29 E HA -0.074 4.276 4.350 0.000 0.000 0.193 29 E C 2.255 178.883 176.600 0.047 0.000 0.985 29 E CA 1.119 57.561 56.400 0.070 0.000 0.814 29 E CB -0.111 29.631 29.700 0.070 0.000 0.752 29 E HN 0.451 nan 8.360 nan 0.000 0.466 30 A N 0.927 123.778 122.820 0.051 0.000 1.968 30 A HA -0.048 4.272 4.320 0.000 0.000 0.217 30 A C 2.238 179.844 177.584 0.037 0.000 1.169 30 A CA 0.565 52.624 52.037 0.037 0.000 0.638 30 A CB -0.437 18.586 19.000 0.038 0.000 0.812 30 A HN 0.143 nan 8.150 nan 0.000 0.446 31 I N -0.523 120.076 120.570 0.048 0.000 2.493 31 I HA -0.215 3.955 4.170 0.000 0.000 0.254 31 I C 2.164 178.302 176.117 0.036 0.000 1.160 31 I CA 1.144 62.473 61.300 0.048 0.000 1.445 31 I CB -0.145 37.898 38.000 0.071 0.000 1.086 31 I HN 0.275 nan 8.210 nan 0.000 0.433 32 K N 0.619 121.039 120.400 0.034 0.000 2.283 32 K HA -0.030 4.290 4.320 0.000 0.000 0.202 32 K C 1.705 178.313 176.600 0.013 0.000 1.048 32 K CA 0.948 57.248 56.287 0.022 0.000 0.948 32 K CB 0.046 32.561 32.500 0.024 0.000 0.742 32 K HN 0.354 nan 8.250 nan 0.000 0.458 33 L N 0.217 121.449 121.223 0.014 0.000 2.591 33 L HA 0.100 4.440 4.340 0.000 0.000 0.228 33 L C 1.234 178.108 176.870 0.007 0.000 1.133 33 L CA -0.461 54.384 54.840 0.008 0.000 0.880 33 L CB -0.129 41.934 42.059 0.008 0.000 1.033 33 L HN 0.071 nan 8.230 nan 0.000 0.450 34 G N -0.411 108.395 108.800 0.010 0.000 2.562 34 G HA2 0.294 4.254 3.960 0.000 0.000 0.275 34 G HA3 0.294 4.254 3.960 0.000 0.000 0.275 34 G C -0.096 174.805 174.900 0.001 0.000 1.196 34 G CA -0.323 44.781 45.100 0.007 0.000 0.908 34 G HN 0.059 nan 8.290 nan 0.000 0.524 35 S N -0.630 115.070 115.700 0.000 0.000 2.573 35 S HA 0.249 4.719 4.470 0.000 0.000 0.277 35 S C 0.750 175.344 174.600 -0.010 0.000 1.346 35 S CA -0.182 58.016 58.200 -0.004 0.000 1.034 35 S CB 0.741 63.940 63.200 -0.002 0.000 0.879 35 S HN 0.638 nan 8.310 nan 0.000 0.528 36 T N 2.527 117.073 114.554 -0.015 0.000 2.918 36 T HA 0.529 4.879 4.350 0.000 0.000 0.302 36 T C 0.065 174.749 174.700 -0.027 0.000 1.045 36 T CA -0.335 61.750 62.100 -0.025 0.000 1.114 36 T CB 0.754 69.606 68.868 -0.026 0.000 0.965 36 T HN 0.748 nan 8.240 nan 0.000 0.540 37 A N 2.897 125.692 122.820 -0.041 0.000 2.455 37 A HA 0.797 5.117 4.320 0.000 0.000 0.300 37 A C -0.960 176.586 177.584 -0.063 0.000 1.040 37 A CA -0.752 51.261 52.037 -0.040 0.000 0.697 37 A CB 1.050 20.032 19.000 -0.030 0.000 1.265 37 A HN 0.800 nan 8.150 nan 0.000 0.407 38 I N 1.164 121.702 120.570 -0.053 0.000 2.647 38 I HA 0.686 4.856 4.170 0.000 0.000 0.295 38 I C 0.374 176.464 176.117 -0.046 0.000 1.078 38 I CA -0.704 60.558 61.300 -0.063 0.000 1.048 38 I CB 2.800 40.772 38.000 -0.047 0.000 1.239 38 I HN 0.787 nan 8.210 nan 0.000 0.421 39 G N 5.911 114.679 108.800 -0.054 0.000 2.662 39 G HA2 0.813 4.773 3.960 0.000 0.000 0.302 39 G HA3 0.813 4.773 3.960 0.000 0.000 0.302 39 G C -1.282 173.613 174.900 -0.009 0.000 1.389 39 G CA -0.373 44.714 45.100 -0.021 0.000 0.998 39 G HN 0.442 nan 8.290 nan 0.000 0.502 40 I N 1.352 121.940 120.570 0.029 0.000 2.534 40 I HA 0.528 4.698 4.170 0.000 0.000 0.288 40 I C 0.099 176.281 176.117 0.108 0.000 1.077 40 I CA -0.969 60.382 61.300 0.084 0.000 1.051 40 I CB 2.248 40.324 38.000 0.126 0.000 1.234 40 I HN 0.605 nan 8.210 nan 0.000 0.425 41 A N 4.390 127.301 122.820 0.151 0.000 2.292 41 A HA 0.857 5.177 4.320 0.000 0.000 0.319 41 A C -0.025 177.718 177.584 0.265 0.000 1.206 41 A CA -0.340 51.794 52.037 0.162 0.000 0.835 41 A CB 1.048 20.126 19.000 0.130 0.000 1.164 41 A HN 0.757 nan 8.150 nan 0.000 0.505 42 T N -0.883 113.738 114.554 0.112 0.000 2.831 42 T HA 0.470 4.820 4.350 0.000 0.000 0.287 42 T C 0.308 175.019 174.700 0.018 0.000 1.070 42 T CA -0.710 61.437 62.100 0.078 0.000 1.010 42 T CB 1.244 70.101 68.868 -0.019 0.000 1.264 42 T HN 0.441 nan 8.240 nan 0.000 0.532 43 K N -0.094 120.333 120.400 0.045 0.000 2.505 43 K HA 0.151 4.471 4.320 0.000 0.000 0.192 43 K C 1.007 177.626 176.600 0.031 0.000 1.025 43 K CA 0.474 56.836 56.287 0.126 0.000 1.086 43 K CB 0.120 32.693 32.500 0.121 0.000 0.840 43 K HN 0.610 nan 8.250 nan 0.000 0.514 44 E N -0.032 120.050 120.200 -0.196 0.000 2.583 44 E HA 0.130 4.480 4.350 0.000 0.000 0.213 44 E C 0.087 176.325 176.600 -0.604 0.000 0.989 44 E CA -0.388 55.864 56.400 -0.247 0.000 0.991 44 E CB 1.146 30.774 29.700 -0.120 0.000 1.040 44 E HN 0.335 nan 8.360 nan 0.000 0.481 45 G N -0.161 107.908 108.800 -1.219 0.000 2.347 45 G HA2 -0.023 3.937 3.960 0.000 0.000 0.341 45 G HA3 -0.023 3.937 3.960 0.000 0.000 0.341 45 G C -1.449 173.168 174.900 -0.472 0.000 1.287 45 G CA -0.878 43.498 45.100 -1.206 0.000 0.984 45 G HN -0.009 nan 8.290 nan 0.000 0.526 46 V N -0.354 119.473 119.914 -0.145 0.000 2.656 46 V HA 0.720 4.840 4.120 0.000 0.000 0.307 46 V C 0.185 176.283 176.094 0.007 0.000 1.051 46 V CA -0.809 61.495 62.300 0.008 0.000 0.893 46 V CB 1.647 33.545 31.823 0.126 0.000 0.999 46 V HN 0.904 nan 8.190 nan 0.000 0.426 47 V N 5.314 125.227 119.914 -0.002 0.000 2.547 47 V HA 0.574 4.694 4.120 0.000 0.000 0.299 47 V C -0.695 175.381 176.094 -0.030 0.000 1.040 47 V CA -0.623 61.650 62.300 -0.044 0.000 0.913 47 V CB 1.749 33.547 31.823 -0.042 0.000 0.992 47 V HN 0.567 nan 8.190 nan 0.000 0.449 48 L N 3.522 124.705 121.223 -0.067 0.000 2.381 48 L HA 0.893 5.233 4.340 0.000 0.000 0.274 48 L C 0.241 177.066 176.870 -0.075 0.000 0.988 48 L CA 0.129 54.951 54.840 -0.030 0.000 0.824 48 L CB 1.712 43.800 42.059 0.048 0.000 1.263 48 L HN 0.800 nan 8.230 nan 0.000 0.410 49 G N 2.423 111.193 108.800 -0.050 0.000 2.591 49 G HA2 0.707 4.667 3.960 0.000 0.000 0.306 49 G HA3 0.707 4.667 3.960 0.000 0.000 0.306 49 G C -1.494 173.388 174.900 -0.030 0.000 1.334 49 G CA -0.487 44.582 45.100 -0.052 0.000 0.981 49 G HN 0.647 nan 8.290 nan 0.000 0.491 50 V N -1.149 118.751 119.914 -0.023 0.000 3.130 50 V HA 0.800 4.920 4.120 0.000 0.000 0.310 50 V C -0.563 175.525 176.094 -0.010 0.000 1.158 50 V CA -1.218 61.073 62.300 -0.014 0.000 1.029 50 V CB 2.061 33.880 31.823 -0.005 0.000 1.057 50 V HN 0.845 nan 8.190 nan 0.000 0.436 51 E N 1.421 121.616 120.200 -0.008 0.000 2.081 51 E HA 0.351 4.701 4.350 0.000 0.000 0.281 51 E C 0.277 176.876 176.600 -0.002 0.000 0.986 51 E CA -0.590 55.806 56.400 -0.005 0.000 0.796 51 E CB 1.725 31.421 29.700 -0.007 0.000 1.085 51 E HN 0.724 nan 8.360 nan 0.000 0.398 52 K N 2.701 123.101 120.400 0.001 0.000 2.009 52 K HA -0.142 4.178 4.320 0.000 0.000 0.210 52 K C 0.457 177.059 176.600 0.003 0.000 1.049 52 K CA 1.246 57.535 56.287 0.004 0.000 0.929 52 K CB -0.120 32.383 32.500 0.006 0.000 0.714 52 K HN 0.645 nan 8.250 nan 0.000 0.440 53 R N -0.271 120.230 120.500 0.002 0.000 3.146 53 R HA -0.202 4.138 4.340 0.000 0.000 0.250 53 R C -1.198 175.103 176.300 0.003 0.000 0.912 53 R CA 0.129 56.230 56.100 0.002 0.000 0.633 53 R CB -1.704 28.596 30.300 0.001 0.000 1.180 53 R HN 0.308 nan 8.270 nan 0.000 0.464 54 A N 1.259 124.081 122.820 0.003 0.000 2.425 54 A HA 0.240 4.560 4.320 0.000 0.000 0.242 54 A C 1.512 179.098 177.584 0.003 0.000 1.077 54 A CA 0.352 52.391 52.037 0.004 0.000 0.781 54 A CB 0.497 19.500 19.000 0.004 0.000 1.020 54 A HN 0.693 nan 8.150 nan 0.000 0.494 55 T N -1.620 112.936 114.554 0.003 0.000 3.081 55 T HA 0.347 4.697 4.350 0.000 0.000 0.250 55 T C 0.507 175.208 174.700 0.002 0.000 1.100 55 T CA 0.605 62.707 62.100 0.002 0.000 1.038 55 T CB -0.245 68.624 68.868 0.002 0.000 0.962 55 T HN 1.169 nan 8.240 nan 0.000 0.516 56 S N 1.053 116.755 115.700 0.003 0.000 2.543 56 S HA 0.461 4.931 4.470 0.000 0.000 0.274 56 S C -2.464 172.137 174.600 0.003 0.000 1.149 56 S CA -1.089 57.113 58.200 0.002 0.000 0.866 56 S CB 2.002 65.203 63.200 0.002 0.000 1.111 56 S HN -0.061 nan 8.310 nan 0.000 0.457 57 P HA 0.029 nan 4.420 nan 0.000 0.225 57 P C 1.192 178.494 177.300 0.003 0.000 1.148 57 P CA 0.668 63.770 63.100 0.003 0.000 0.779 57 P CB 0.040 31.742 31.700 0.002 0.000 0.780 58 L N -1.006 120.219 121.223 0.003 0.000 2.554 58 L HA 0.089 4.429 4.340 0.000 0.000 0.226 58 L C 1.379 178.251 176.870 0.004 0.000 1.137 58 L CA -0.165 54.677 54.840 0.003 0.000 0.863 58 L CB -0.196 41.865 42.059 0.003 0.000 0.985 58 L HN 0.037 nan 8.230 nan 0.000 0.451 59 L N 2.117 123.342 121.223 0.004 0.000 2.369 59 L HA 0.128 4.468 4.340 0.000 0.000 0.279 59 L C 0.139 177.013 176.870 0.006 0.000 1.108 59 L CA 0.350 55.194 54.840 0.005 0.000 0.852 59 L CB 0.518 42.580 42.059 0.005 0.000 1.169 59 L HN 0.210 nan 8.230 nan 0.000 0.452 60 E N 3.326 123.530 120.200 0.006 0.000 2.161 60 E HA -0.052 4.298 4.350 0.000 0.000 0.263 60 E C 1.401 178.006 176.600 0.008 0.000 1.185 60 E CA 0.290 56.695 56.400 0.007 0.000 0.938 60 E CB 0.510 30.215 29.700 0.008 0.000 1.023 60 E HN 0.767 nan 8.360 nan 0.000 0.433 61 S N 3.370 119.075 115.700 0.008 0.000 2.392 61 S HA -0.255 4.215 4.470 0.000 0.000 0.232 61 S C 1.388 175.995 174.600 0.012 0.000 1.041 61 S CA 1.768 59.974 58.200 0.009 0.000 1.026 61 S CB -0.195 63.010 63.200 0.009 0.000 0.845 61 S HN 0.612 nan 8.310 nan 0.000 0.465 62 D N 2.179 122.587 120.400 0.013 0.000 2.350 62 D HA -0.055 4.585 4.640 0.000 0.000 0.216 62 D C 1.776 178.086 176.300 0.017 0.000 0.968 62 D CA 0.992 55.002 54.000 0.016 0.000 0.894 62 D CB -0.830 39.980 40.800 0.017 0.000 0.909 62 D HN 0.667 nan 8.370 nan 0.000 0.520 63 S N -0.270 115.438 115.700 0.014 0.000 2.593 63 S HA 0.089 4.559 4.470 0.000 0.000 0.217 63 S C 0.805 175.413 174.600 0.014 0.000 0.966 63 S CA -0.635 57.574 58.200 0.014 0.000 0.914 63 S CB -0.630 62.577 63.200 0.011 0.000 0.776 63 S HN 0.228 nan 8.310 nan 0.000 0.523 64 I N 2.407 122.985 120.570 0.014 0.000 2.301 64 I HA 0.285 4.455 4.170 0.000 0.000 0.292 64 I C 0.196 176.323 176.117 0.017 0.000 1.046 64 I CA -0.060 61.248 61.300 0.013 0.000 1.282 64 I CB 0.959 38.965 38.000 0.011 0.000 1.409 64 I HN 0.331 nan 8.210 nan 0.000 0.484 65 E N 7.301 127.511 120.200 0.016 0.000 2.173 65 E HA 0.225 4.575 4.350 0.000 0.000 0.249 65 E C -0.057 176.554 176.600 0.017 0.000 0.923 65 E CA -0.286 56.127 56.400 0.021 0.000 0.754 65 E CB 0.628 30.341 29.700 0.021 0.000 1.177 65 E HN 0.514 nan 8.360 nan 0.000 0.430 66 K N 3.160 123.572 120.400 0.020 0.000 2.358 66 K HA 0.322 4.642 4.320 0.000 0.000 0.200 66 K C 0.031 176.646 176.600 0.024 0.000 1.030 66 K CA 0.086 56.381 56.287 0.014 0.000 1.097 66 K CB 0.803 33.309 32.500 0.010 0.000 0.862 66 K HN 0.429 nan 8.250 nan 0.000 0.534 67 I N 2.114 122.714 120.570 0.050 0.000 2.439 67 I HA 0.210 4.380 4.170 0.000 0.000 0.285 67 I C -0.685 175.503 176.117 0.118 0.000 1.021 67 I CA -1.193 60.167 61.300 0.100 0.000 1.091 67 I CB 1.921 40.011 38.000 0.150 0.000 1.242 67 I HN -0.262 nan 8.210 nan 0.000 0.439 68 V N 1.970 121.890 119.914 0.011 0.000 2.962 68 V HA 0.570 4.690 4.120 0.000 0.000 0.313 68 V C -0.475 175.371 176.094 -0.413 0.000 1.099 68 V CA -0.778 61.475 62.300 -0.078 0.000 0.971 68 V CB 2.019 33.793 31.823 -0.080 0.000 1.028 68 V HN 0.819 nan 8.190 nan 0.000 0.430 69 E N 1.930 121.901 120.200 -0.383 0.000 2.289 69 E HA 0.371 4.721 4.350 0.000 0.000 0.278 69 E C 0.003 176.392 176.600 -0.352 0.000 1.032 69 E CA -0.574 55.460 56.400 -0.609 0.000 0.854 69 E CB 1.349 30.947 29.700 -0.171 0.000 1.046 69 E HN 0.740 nan 8.360 nan 0.000 0.409 70 I N 2.268 122.612 120.570 -0.377 0.000 3.039 70 I HA 0.161 4.331 4.170 0.000 0.000 0.270 70 I C 0.591 176.602 176.117 -0.176 0.000 1.150 70 I CA 0.429 61.584 61.300 -0.242 0.000 1.448 70 I CB -0.029 37.820 38.000 -0.252 0.000 1.197 70 I HN 0.563 nan 8.210 nan 0.000 0.450 71 D N -0.953 119.337 120.400 -0.184 0.000 2.713 71 D HA 0.213 4.853 4.640 0.000 0.000 0.306 71 D C 0.619 176.930 176.300 0.018 0.000 1.299 71 D CA -0.556 53.409 54.000 -0.058 0.000 0.823 71 D CB 1.504 42.285 40.800 -0.032 0.000 1.353 71 D HN -0.271 nan 8.370 nan 0.000 0.447 72 R N -0.570 120.029 120.500 0.166 0.000 2.127 72 R HA -0.147 4.193 4.340 0.000 0.000 0.238 72 R C 1.372 177.836 176.300 0.274 0.000 1.134 72 R CA 1.540 57.769 56.100 0.216 0.000 0.975 72 R CB -0.182 30.237 30.300 0.198 0.000 0.865 72 R HN 0.466 nan 8.270 nan 0.000 0.447 73 H N -1.747 117.385 119.070 0.104 0.000 2.549 73 H HA 0.291 4.847 4.556 0.000 0.000 0.279 73 H C -0.037 175.368 175.328 0.128 0.000 1.018 73 H CA -0.175 55.956 56.048 0.137 0.000 1.175 73 H CB 0.035 29.869 29.762 0.120 0.000 1.485 73 H HN 0.081 nan 8.280 nan 0.000 0.543 74 I N 0.693 121.109 120.570 -0.255 0.000 2.607 74 I HA 0.535 4.705 4.170 0.000 0.000 0.290 74 I C -0.143 175.773 176.117 -0.336 0.000 1.129 74 I CA -0.949 60.192 61.300 -0.266 0.000 1.042 74 I CB 2.557 40.303 38.000 -0.423 0.000 1.242 74 I HN 0.220 nan 8.210 nan 0.000 0.421 75 G N 3.366 111.979 108.800 -0.312 0.000 2.730 75 G HA2 0.765 4.725 3.960 0.000 0.000 0.289 75 G HA3 0.765 4.725 3.960 0.000 0.000 0.289 75 G C -1.526 173.196 174.900 -0.297 0.000 1.341 75 G CA -0.708 43.922 45.100 -0.782 0.000 0.932 75 G HN 0.892 nan 8.290 nan 0.000 0.481 76 C N -0.989 118.153 119.300 -0.264 0.000 3.239 76 C HA 0.918 5.378 4.460 0.000 0.000 0.329 76 C C -0.317 174.660 174.990 -0.021 0.000 1.252 76 C CA -0.070 58.901 59.018 -0.079 0.000 1.323 76 C CB 0.872 28.555 27.740 -0.096 0.000 1.663 76 C HN 1.747 nan 8.230 nan 0.000 0.487 77 A N 4.850 127.678 122.820 0.015 0.000 2.355 77 A HA 0.942 5.262 4.320 0.000 0.000 0.324 77 A C -0.400 177.188 177.584 0.008 0.000 1.117 77 A CA -0.516 51.532 52.037 0.018 0.000 0.785 77 A CB 1.296 20.312 19.000 0.026 0.000 1.254 77 A HN 1.713 nan 8.150 nan 0.000 0.453 78 M N 0.212 119.813 119.600 0.002 0.000 2.716 78 M HA 0.863 5.343 4.480 0.000 0.000 0.307 78 M C -0.538 175.765 176.300 0.005 0.000 1.223 78 M CA -0.575 54.725 55.300 0.000 0.000 0.871 78 M CB 2.129 34.719 32.600 -0.016 0.000 1.739 78 M HN 0.661 nan 8.290 nan 0.000 0.475 79 S N 0.194 115.901 115.700 0.012 0.000 2.592 79 S HA 0.793 5.263 4.470 0.000 0.000 0.275 79 S C -0.488 174.126 174.600 0.023 0.000 1.169 79 S CA 0.544 58.752 58.200 0.013 0.000 0.958 79 S CB 1.191 64.396 63.200 0.007 0.000 1.095 79 S HN 1.694 nan 8.310 nan 0.000 0.471 80 G N 3.311 112.122 108.800 0.019 0.000 2.250 80 G HA2 -0.031 3.929 3.960 0.000 0.000 0.189 80 G HA3 -0.031 3.929 3.960 0.000 0.000 0.189 80 G C -1.278 173.635 174.900 0.021 0.000 1.298 80 G CA -0.531 44.584 45.100 0.025 0.000 1.246 80 G HN 1.002 nan 8.290 nan 0.000 0.513 81 L N 2.794 124.034 121.223 0.028 0.000 2.448 81 L HA 0.223 4.563 4.340 0.000 0.000 0.278 81 L C 2.403 179.286 176.870 0.022 0.000 1.201 81 L CA 0.492 55.348 54.840 0.027 0.000 1.036 81 L CB 0.136 42.218 42.059 0.038 0.000 1.325 81 L HN 0.883 nan 8.230 nan 0.000 0.441 82 T N -1.851 112.710 114.554 0.012 0.000 2.822 82 T HA -0.250 4.100 4.350 0.000 0.000 0.270 82 T C 1.813 176.514 174.700 0.000 0.000 1.064 82 T CA 1.133 63.234 62.100 0.002 0.000 1.131 82 T CB 0.033 68.901 68.868 0.001 0.000 0.858 82 T HN 0.586 nan 8.240 nan 0.000 0.483 83 A N 1.939 124.766 122.820 0.012 0.000 1.969 83 A HA -0.034 4.286 4.320 0.000 0.000 0.218 83 A C 2.059 179.657 177.584 0.024 0.000 1.169 83 A CA 1.457 53.503 52.037 0.015 0.000 0.635 83 A CB -0.658 18.355 19.000 0.021 0.000 0.810 83 A HN 0.454 nan 8.150 nan 0.000 0.445 84 D N 0.007 120.431 120.400 0.040 0.000 2.310 84 D HA 0.043 4.683 4.640 0.000 0.000 0.212 84 D C 1.880 178.158 176.300 -0.037 0.000 0.965 84 D CA 1.111 55.161 54.000 0.084 0.000 0.879 84 D CB -0.139 40.758 40.800 0.162 0.000 0.921 84 D HN 0.451 nan 8.370 nan 0.000 0.510 85 A N 0.375 123.149 122.820 -0.077 0.000 2.169 85 A HA -0.053 4.267 4.320 0.000 0.000 0.212 85 A C 1.992 179.501 177.584 -0.125 0.000 1.153 85 A CA 0.373 52.319 52.037 -0.152 0.000 0.756 85 A CB -0.009 18.928 19.000 -0.104 0.000 0.813 85 A HN -0.041 nan 8.150 nan 0.000 0.471 86 R N 0.960 121.422 120.500 -0.063 0.000 2.070 86 R HA -0.124 4.216 4.340 0.000 0.000 0.233 86 R C 2.494 178.771 176.300 -0.038 0.000 1.137 86 R CA 1.900 57.976 56.100 -0.040 0.000 0.945 86 R CB -1.539 28.755 30.300 -0.010 0.000 0.845 86 R HN 0.686 nan 8.270 nan 0.000 0.430 87 S N 0.244 115.932 115.700 -0.019 0.000 2.447 87 S HA -0.085 4.385 4.470 0.000 0.000 0.233 87 S C 2.083 176.667 174.600 -0.027 0.000 1.006 87 S CA 0.999 59.208 58.200 0.016 0.000 0.957 87 S CB -0.213 63.042 63.200 0.093 0.000 0.773 87 S HN 0.209 nan 8.310 nan 0.000 0.507 88 M N 0.636 120.135 119.600 -0.168 0.000 2.193 88 M HA 0.075 4.555 4.480 0.000 0.000 0.265 88 M C 1.867 178.112 176.300 -0.092 0.000 1.071 88 M CA 1.055 56.220 55.300 -0.226 0.000 1.140 88 M CB -0.407 31.923 32.600 -0.451 0.000 1.369 88 M HN 0.266 nan 8.290 nan 0.000 0.423 89 I N 0.409 120.921 120.570 -0.097 0.000 2.252 89 I HA -0.217 3.953 4.170 0.000 0.000 0.245 89 I C 2.399 178.486 176.117 -0.051 0.000 1.102 89 I CA 1.557 62.809 61.300 -0.080 0.000 1.385 89 I CB -1.382 36.570 38.000 -0.080 0.000 1.064 89 I HN 0.302 nan 8.210 nan 0.000 0.414 90 E N 0.934 121.119 120.200 -0.025 0.000 2.085 90 E HA -0.302 4.048 4.350 0.000 0.000 0.194 90 E C 2.293 178.893 176.600 0.000 0.000 0.994 90 E CA 1.857 58.251 56.400 -0.010 0.000 0.801 90 E CB -0.452 29.254 29.700 0.010 0.000 0.743 90 E HN 0.581 nan 8.360 nan 0.000 0.453 91 H N -0.567 118.471 119.070 -0.054 0.000 2.353 91 H HA 0.055 4.611 4.556 0.000 0.000 0.300 91 H C 1.776 177.066 175.328 -0.064 0.000 1.090 91 H CA 2.182 58.203 56.048 -0.046 0.000 1.327 91 H CB -0.331 29.410 29.762 -0.036 0.000 1.383 91 H HN 0.234 nan 8.280 nan 0.000 0.508 92 A N 0.836 123.632 122.820 -0.040 0.000 1.902 92 A HA -0.149 4.171 4.320 0.000 0.000 0.217 92 A C 2.424 179.919 177.584 -0.149 0.000 1.181 92 A CA 1.580 53.552 52.037 -0.108 0.000 0.623 92 A CB -0.460 18.488 19.000 -0.087 0.000 0.818 92 A HN 0.490 nan 8.150 nan 0.000 0.443 93 R N -1.020 119.408 120.500 -0.121 0.000 2.081 93 R HA -0.082 4.258 4.340 0.000 0.000 0.235 93 R C 2.259 178.491 176.300 -0.114 0.000 1.131 93 R CA 1.821 57.857 56.100 -0.107 0.000 0.960 93 R CB -0.703 29.548 30.300 -0.082 0.000 0.856 93 R HN 0.508 nan 8.270 nan 0.000 0.436 94 T N 0.717 115.186 114.554 -0.142 0.000 2.777 94 T HA -0.098 4.252 4.350 0.000 0.000 0.266 94 T C 1.913 176.496 174.700 -0.195 0.000 1.040 94 T CA 1.324 63.330 62.100 -0.157 0.000 1.141 94 T CB -0.183 68.590 68.868 -0.158 0.000 0.868 94 T HN 0.376 nan 8.240 nan 0.000 0.444 95 A N 1.376 124.035 122.820 -0.269 0.000 1.902 95 A HA 0.163 4.483 4.320 0.000 0.000 0.217 95 A C 2.603 180.130 177.584 -0.095 0.000 1.181 95 A CA 1.824 53.727 52.037 -0.223 0.000 0.623 95 A CB -1.040 17.785 19.000 -0.291 0.000 0.818 95 A HN 0.500 nan 8.150 nan 0.000 0.443 96 A N -0.624 122.143 122.820 -0.088 0.000 1.855 96 A HA 0.021 4.341 4.320 0.000 0.000 0.215 96 A C 2.230 179.829 177.584 0.025 0.000 1.191 96 A CA 1.721 53.750 52.037 -0.013 0.000 0.613 96 A CB -1.029 17.950 19.000 -0.035 0.000 0.829 96 A HN 0.381 nan 8.150 nan 0.000 0.442 97 V N -0.112 119.784 119.914 -0.030 0.000 2.332 97 V HA -0.238 3.882 4.120 0.000 0.000 0.248 97 V C 2.757 178.797 176.094 -0.090 0.000 1.055 97 V CA 2.514 64.791 62.300 -0.038 0.000 1.038 97 V CB -1.197 30.591 31.823 -0.057 0.000 0.651 97 V HN 0.617 nan 8.190 nan 0.000 0.450 98 T N -1.394 113.064 114.554 -0.160 0.000 2.788 98 T HA -0.247 4.103 4.350 0.000 0.000 0.268 98 T C 1.835 176.323 174.700 -0.353 0.000 1.044 98 T CA 1.981 63.870 62.100 -0.352 0.000 1.139 98 T CB -0.360 68.269 68.868 -0.398 0.000 0.867 98 T HN 0.716 nan 8.240 nan 0.000 0.454 99 H N 1.511 120.491 119.070 -0.149 0.000 2.387 99 H HA 0.008 4.564 4.556 0.000 0.000 0.299 99 H C 2.368 177.756 175.328 0.100 0.000 1.090 99 H CA 1.675 57.757 56.048 0.057 0.000 1.332 99 H CB -0.167 29.658 29.762 0.105 0.000 1.386 99 H HN 0.258 nan 8.280 nan 0.000 0.516 100 N N -0.014 118.759 118.700 0.122 0.000 2.244 100 N HA -0.139 4.601 4.740 0.000 0.000 0.183 100 N C 1.973 177.481 175.510 -0.004 0.000 1.016 100 N CA 1.012 54.116 53.050 0.090 0.000 0.866 100 N CB -0.051 38.484 38.487 0.081 0.000 0.980 100 N HN 0.393 nan 8.380 nan 0.000 0.430 101 L N 0.634 121.805 121.223 -0.088 0.000 2.056 101 L HA -0.085 4.255 4.340 0.000 0.000 0.207 101 L C 1.790 178.641 176.870 -0.031 0.000 1.078 101 L CA 1.488 56.275 54.840 -0.088 0.000 0.749 101 L CB -0.968 40.992 42.059 -0.164 0.000 0.901 101 L HN 0.120 nan 8.230 nan 0.000 0.433 102 Y N -1.413 118.731 120.300 -0.260 0.000 2.314 102 Y HA -0.098 4.452 4.550 0.000 0.000 0.293 102 Y C 1.545 177.020 175.900 -0.708 0.000 1.129 102 Y CA 0.799 58.583 58.100 -0.528 0.000 1.201 102 Y CB -0.648 37.355 38.460 -0.762 0.000 0.999 102 Y HN 0.286 nan 8.280 nan 0.000 0.541 103 Y N -1.261 118.998 120.300 -0.068 0.000 2.588 103 Y HA 0.212 4.762 4.550 0.000 0.000 0.247 103 Y C 0.394 176.271 175.900 -0.038 0.000 1.157 103 Y CA -0.464 57.577 58.100 -0.100 0.000 1.215 103 Y CB 0.495 38.812 38.460 -0.239 0.000 1.245 103 Y HN -0.084 nan 8.280 nan 0.000 0.534 104 D N 2.270 122.725 120.400 0.091 0.000 2.708 104 D HA -0.216 4.424 4.640 0.000 0.000 0.236 104 D C -0.166 176.187 176.300 0.089 0.000 1.146 104 D CA 1.699 55.742 54.000 0.072 0.000 0.662 104 D CB -0.674 40.159 40.800 0.055 0.000 1.059 104 D HN 0.756 nan 8.370 nan 0.000 0.428 105 E N -1.849 118.429 120.200 0.129 0.000 2.449 105 E HA 0.510 4.860 4.350 0.000 0.000 0.278 105 E C -1.353 175.335 176.600 0.147 0.000 1.059 105 E CA -1.099 55.371 56.400 0.117 0.000 0.854 105 E CB 0.545 30.323 29.700 0.131 0.000 1.465 105 E HN -0.124 nan 8.360 nan 0.000 0.462 106 D N 0.876 121.286 120.400 0.018 0.000 2.255 106 D HA 0.299 4.939 4.640 0.000 0.000 0.249 106 D C -0.385 175.886 176.300 -0.048 0.000 1.078 106 D CA -0.319 53.617 54.000 -0.107 0.000 0.896 106 D CB 1.141 41.623 40.800 -0.529 0.000 1.194 106 D HN 0.420 nan 8.370 nan 0.000 0.429 107 I N 1.646 122.197 120.570 -0.033 0.000 2.575 107 I HA 0.057 4.227 4.170 0.000 0.000 0.285 107 I C 0.241 176.298 176.117 -0.100 0.000 1.085 107 I CA -0.393 60.679 61.300 -0.379 0.000 1.403 107 I CB 0.330 38.123 38.000 -0.345 0.000 1.409 107 I HN 0.202 nan 8.210 nan 0.000 0.557 108 N N 4.544 123.125 118.700 -0.199 0.000 2.492 108 N HA 0.012 4.752 4.740 0.000 0.000 0.260 108 N C 1.150 176.617 175.510 -0.072 0.000 1.215 108 N CA -0.485 52.514 53.050 -0.085 0.000 0.923 108 N CB 1.407 39.836 38.487 -0.097 0.000 1.092 108 N HN 0.456 nan 8.380 nan 0.000 0.448 109 V N 1.750 121.665 119.914 0.002 0.000 2.324 109 V HA -0.263 3.857 4.120 0.000 0.000 0.250 109 V C 2.214 178.205 176.094 -0.172 0.000 1.060 109 V CA 1.667 63.963 62.300 -0.006 0.000 1.042 109 V CB -0.564 31.367 31.823 0.179 0.000 0.650 109 V HN 0.788 nan 8.190 nan 0.000 0.450 110 E N 0.232 120.343 120.200 -0.148 0.000 2.077 110 E HA -0.193 4.157 4.350 0.000 0.000 0.193 110 E C 2.410 178.747 176.600 -0.437 0.000 0.989 110 E CA 1.623 57.760 56.400 -0.439 0.000 0.800 110 E CB -0.052 29.619 29.700 -0.049 0.000 0.746 110 E HN 0.623 nan 8.360 nan 0.000 0.452 111 S N 1.381 116.928 115.700 -0.254 0.000 2.368 111 S HA -0.135 4.335 4.470 0.000 0.000 0.225 111 S C 1.850 176.295 174.600 -0.258 0.000 1.030 111 S CA 0.736 58.802 58.200 -0.223 0.000 0.999 111 S CB -0.316 62.777 63.200 -0.179 0.000 0.844 111 S HN 0.328 nan 8.310 nan 0.000 0.459 112 L N 1.840 122.908 121.223 -0.258 0.000 2.042 112 L HA -0.128 4.212 4.340 0.000 0.000 0.210 112 L C 2.043 178.732 176.870 -0.301 0.000 1.076 112 L CA 1.957 56.658 54.840 -0.232 0.000 0.749 112 L CB -1.838 40.097 42.059 -0.207 0.000 0.893 112 L HN 0.298 nan 8.230 nan 0.000 0.432 113 T N -0.300 113.965 114.554 -0.481 0.000 2.737 113 T HA -0.216 4.134 4.350 0.000 0.000 0.265 113 T C 1.720 175.956 174.700 -0.773 0.000 1.038 113 T CA 1.627 63.332 62.100 -0.658 0.000 1.144 113 T CB -0.095 68.141 68.868 -1.052 0.000 0.866 113 T HN 0.307 nan 8.240 nan 0.000 0.434 114 Q N 1.294 120.574 119.800 -0.867 0.000 2.135 114 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 114 Q C 2.396 178.234 176.000 -0.270 0.000 0.981 114 Q CA 1.956 57.380 55.803 -0.632 0.000 0.856 114 Q CB -0.803 27.725 28.738 -0.349 0.000 0.902 114 Q HN 0.429 nan 8.270 nan 0.000 0.425 115 S N -1.554 114.035 115.700 -0.185 0.000 2.368 115 S HA -0.075 4.395 4.470 0.000 0.000 0.224 115 S C 1.799 176.421 174.600 0.037 0.000 1.029 115 S CA 1.166 59.364 58.200 -0.004 0.000 0.988 115 S CB -0.295 62.931 63.200 0.045 0.000 0.838 115 S HN 0.306 nan 8.310 nan 0.000 0.462 116 V N 0.874 120.761 119.914 -0.045 0.000 2.427 116 V HA -0.168 3.952 4.120 0.000 0.000 0.248 116 V C 2.520 178.558 176.094 -0.093 0.000 1.051 116 V CA 1.692 63.958 62.300 -0.057 0.000 1.048 116 V CB -0.893 30.868 31.823 -0.103 0.000 0.666 116 V HN 0.644 nan 8.190 nan 0.000 0.456 117 C N 0.031 119.259 119.300 -0.120 0.000 2.456 117 C HA -0.074 4.386 4.460 0.000 0.000 0.279 117 C C 2.319 177.319 174.990 0.017 0.000 1.427 117 C CA 0.380 59.380 59.018 -0.031 0.000 1.778 117 C CB -1.133 26.601 27.740 -0.010 0.000 1.842 117 C HN 0.580 nan 8.230 nan 0.000 0.531 118 D N 0.834 121.224 120.400 -0.016 0.000 2.219 118 D HA -0.035 4.605 4.640 0.000 0.000 0.205 118 D C 2.046 178.346 176.300 -0.000 0.000 0.970 118 D CA 0.857 54.858 54.000 0.002 0.000 0.851 118 D CB -0.212 40.590 40.800 0.002 0.000 0.943 118 D HN 0.456 nan 8.370 nan 0.000 0.488 119 L N 0.496 121.706 121.223 -0.020 0.000 2.109 119 L HA -0.092 4.248 4.340 0.000 0.000 0.207 119 L C 2.531 179.501 176.870 0.166 0.000 1.086 119 L CA 0.748 55.614 54.840 0.042 0.000 0.760 119 L CB -0.497 41.601 42.059 0.065 0.000 0.910 119 L HN -0.035 nan 8.230 nan 0.000 0.437 120 A N 0.753 123.712 122.820 0.233 0.000 1.882 120 A HA -0.273 4.047 4.320 0.000 0.000 0.220 120 A C 2.065 179.780 177.584 0.218 0.000 1.253 120 A CA 2.051 54.239 52.037 0.251 0.000 0.664 120 A CB -1.035 18.090 19.000 0.207 0.000 0.838 120 A HN 0.421 nan 8.150 nan 0.000 0.460 121 L N -0.831 120.495 121.223 0.172 0.000 2.627 121 L HA 0.037 4.377 4.340 0.000 0.000 0.233 121 L C 0.921 177.730 176.870 -0.102 0.000 1.144 121 L CA -0.080 54.841 54.840 0.136 0.000 0.892 121 L CB -0.240 41.817 42.059 -0.003 0.000 1.039 121 L HN 0.298 nan 8.230 nan 0.000 0.442 122 R N 1.301 121.802 120.500 0.002 0.000 4.860 122 R HA 0.134 4.474 4.340 0.000 0.000 0.191 122 R C -0.602 175.679 176.300 -0.031 0.000 1.936 122 R CA 0.028 56.086 56.100 -0.070 0.000 1.609 122 R CB -0.567 29.711 30.300 -0.036 0.000 1.392 122 R HN 0.135 nan 8.270 nan 0.000 0.844 126 R N 2.086 122.554 120.500 -0.053 0.000 2.605 126 R HA 0.137 4.477 4.340 0.000 0.000 0.271 126 R C -0.305 175.969 176.300 -0.044 0.000 1.418 126 R CA -0.399 55.663 56.100 -0.062 0.000 1.102 126 R CB -0.195 30.033 30.300 -0.119 0.000 1.131 126 R HN 0.096 nan 8.270 nan 0.000 0.554 127 L N 4.580 125.787 121.223 -0.025 0.000 2.270 127 L HA 0.434 4.774 4.340 0.000 0.000 0.286 127 L C -0.715 176.147 176.870 -0.014 0.000 1.059 127 L CA -0.217 54.614 54.840 -0.015 0.000 0.839 127 L CB 0.499 42.553 42.059 -0.008 0.000 1.221 127 L HN 0.775 nan 8.230 nan 0.000 0.431 128 M N 2.736 122.330 119.600 -0.010 0.000 2.363 128 M HA 0.104 4.584 4.480 0.000 0.000 0.256 128 M C 0.341 176.648 176.300 0.011 0.000 1.005 128 M CA 0.022 55.306 55.300 -0.027 0.000 0.890 128 M CB 1.792 34.346 32.600 -0.076 0.000 2.101 128 M HN 0.537 nan 8.290 nan 0.000 0.476 129 S N 3.638 119.333 115.700 -0.008 0.000 2.453 129 S HA 0.116 4.586 4.470 0.000 0.000 0.231 129 S C 0.491 175.095 174.600 0.007 0.000 1.005 129 S CA 0.581 58.788 58.200 0.012 0.000 0.949 129 S CB -0.085 63.113 63.200 -0.004 0.000 0.774 129 S HN 0.794 nan 8.310 nan 0.000 0.510 130 R N -0.550 119.895 120.500 -0.091 0.000 2.764 130 R HA 0.682 5.022 4.340 0.000 0.000 0.270 130 R C -3.682 172.298 176.300 -0.532 0.000 1.014 130 R CA -2.196 53.747 56.100 -0.261 0.000 0.904 130 R CB -0.021 30.171 30.300 -0.181 0.000 1.236 130 R HN -0.064 nan 8.270 nan 0.000 0.466 131 P HA 0.108 nan 4.420 nan 0.000 0.272 131 P C -0.877 176.171 177.300 -0.420 0.000 1.240 131 P CA -0.211 62.383 63.100 -0.844 0.000 0.791 131 P CB 0.289 31.490 31.700 -0.831 0.000 0.978 132 F N -0.075 119.780 119.950 -0.159 0.000 2.518 132 F HA 0.267 4.794 4.527 0.000 0.000 0.359 132 F C 1.864 177.619 175.800 -0.074 0.000 1.118 132 F CA 0.264 58.213 58.000 -0.085 0.000 1.287 132 F CB 0.245 39.215 39.000 -0.050 0.000 1.132 132 F HN 0.316 nan 8.300 nan 0.000 0.587 133 G N 2.309 111.205 108.800 0.160 0.000 3.814 133 G HA2 0.396 4.356 3.960 0.000 0.000 0.293 133 G HA3 0.396 4.356 3.960 0.000 0.000 0.293 133 G C -1.018 173.929 174.900 0.079 0.000 1.243 133 G CA -0.044 45.106 45.100 0.083 0.000 1.053 133 G HN 0.486 nan 8.290 nan 0.000 0.562 134 V N -0.534 119.434 119.914 0.091 0.000 3.049 134 V HA 0.859 4.979 4.120 0.000 0.000 0.309 134 V C -1.046 175.078 176.094 0.049 0.000 1.148 134 V CA -0.554 61.776 62.300 0.050 0.000 0.990 134 V CB 2.121 33.949 31.823 0.009 0.000 1.039 134 V HN 0.477 nan 8.190 nan 0.000 0.430 135 A N 5.602 128.460 122.820 0.064 0.000 2.330 135 A HA 0.979 5.299 4.320 0.000 0.000 0.329 135 A C -1.332 176.304 177.584 0.087 0.000 1.135 135 A CA -0.713 51.386 52.037 0.105 0.000 0.817 135 A CB 1.433 20.566 19.000 0.222 0.000 1.269 135 A HN 0.895 nan 8.150 nan 0.000 0.469 136 L N 0.780 122.072 121.223 0.114 0.000 2.388 136 L HA 0.530 4.870 4.340 0.000 0.000 0.264 136 L C -1.108 175.862 176.870 0.166 0.000 0.998 136 L CA -0.471 54.421 54.840 0.086 0.000 0.817 136 L CB 2.047 44.110 42.059 0.008 0.000 1.338 136 L HN 0.556 nan 8.230 nan 0.000 0.414 137 L N 3.679 124.969 121.223 0.110 0.000 2.319 137 L HA 0.544 4.884 4.340 0.000 0.000 0.281 137 L C -0.789 176.146 176.870 0.107 0.000 1.005 137 L CA -0.366 54.551 54.840 0.128 0.000 0.828 137 L CB 1.879 43.974 42.059 0.061 0.000 1.227 137 L HN 0.459 nan 8.230 nan 0.000 0.415 138 I N 3.237 123.905 120.570 0.162 0.000 2.339 138 I HA 0.560 4.730 4.170 0.000 0.000 0.290 138 I C 0.130 176.364 176.117 0.195 0.000 0.994 138 I CA -0.083 61.293 61.300 0.127 0.000 1.191 138 I CB 1.806 39.858 38.000 0.087 0.000 1.343 138 I HN 0.617 nan 8.210 nan 0.000 0.458 139 A N 4.658 127.560 122.820 0.137 0.000 2.365 139 A HA 0.992 5.312 4.320 0.000 0.000 0.318 139 A C -0.184 177.502 177.584 0.170 0.000 1.091 139 A CA -0.345 51.796 52.037 0.174 0.000 0.763 139 A CB 1.574 20.674 19.000 0.167 0.000 1.248 139 A HN 0.839 nan 8.150 nan 0.000 0.442 140 G N 0.247 109.180 108.800 0.221 0.000 2.489 140 G HA2 0.534 4.494 3.960 0.000 0.000 0.305 140 G HA3 0.534 4.494 3.960 0.000 0.000 0.305 140 G C -1.831 173.248 174.900 0.299 0.000 1.311 140 G CA -0.427 44.807 45.100 0.223 0.000 0.813 140 G HN 1.173 nan 8.290 nan 0.000 0.480 141 H N 0.364 119.528 119.070 0.157 0.000 2.865 141 H HA 0.606 5.162 4.556 0.000 0.000 0.362 141 H C -1.777 173.591 175.328 0.066 0.000 1.114 141 H CA -0.224 55.835 56.048 0.017 0.000 1.208 141 H CB 2.506 32.139 29.762 -0.215 0.000 1.727 141 H HN 0.772 nan 8.280 nan 0.000 0.534 142 D N 2.220 122.212 120.400 -0.679 0.000 2.661 142 D HA 0.390 5.030 4.640 0.000 0.000 0.228 142 D C 0.634 176.586 176.300 -0.580 0.000 1.183 142 D CA -0.281 53.473 54.000 -0.409 0.000 0.844 142 D CB 1.235 41.958 40.800 -0.129 0.000 1.555 142 D HN 0.446 nan 8.370 nan 0.000 0.453 143 A N 1.296 123.957 122.820 -0.265 0.000 1.986 143 A HA -0.187 4.133 4.320 0.000 0.000 0.220 143 A C 1.171 178.683 177.584 -0.120 0.000 1.171 143 A CA 1.811 53.764 52.037 -0.141 0.000 0.640 143 A CB -0.876 18.098 19.000 -0.044 0.000 0.811 143 A HN 0.701 nan 8.150 nan 0.000 0.451 144 D N -1.339 118.993 120.400 -0.113 0.000 2.363 144 D HA 0.358 4.998 4.640 0.000 0.000 0.226 144 D C 0.991 177.256 176.300 -0.058 0.000 1.020 144 D CA 0.901 54.862 54.000 -0.065 0.000 0.892 144 D CB 0.261 41.034 40.800 -0.045 0.000 0.900 144 D HN 0.512 nan 8.370 nan 0.000 0.531 145 G N -0.962 107.699 108.800 -0.233 0.000 2.793 145 G HA2 0.249 4.209 3.960 0.000 0.000 0.248 145 G HA3 0.249 4.209 3.960 0.000 0.000 0.248 145 G C -1.494 173.290 174.900 -0.194 0.000 1.198 145 G CA -0.918 44.006 45.100 -0.293 0.000 0.865 145 G HN -0.035 nan 8.290 nan 0.000 0.534 146 Y N 1.552 121.992 120.300 0.233 0.000 2.544 146 Y HA 0.488 5.038 4.550 0.000 0.000 0.330 146 Y C 0.939 176.900 175.900 0.101 0.000 1.136 146 Y CA 0.511 58.738 58.100 0.211 0.000 1.417 146 Y CB 0.725 39.309 38.460 0.207 0.000 1.229 146 Y HN 0.266 nan 8.280 nan 0.000 0.532 147 Q N 2.315 122.254 119.800 0.232 0.000 2.421 147 Q HA 0.683 5.023 4.340 0.000 0.000 0.280 147 Q C -1.869 174.151 176.000 0.034 0.000 1.085 147 Q CA -1.248 54.588 55.803 0.055 0.000 0.807 147 Q CB 3.003 31.767 28.738 0.042 0.000 1.405 147 Q HN 0.543 nan 8.270 nan 0.000 0.419 148 L N 1.496 122.622 121.223 -0.162 0.000 2.438 148 L HA 0.667 5.007 4.340 0.000 0.000 0.270 148 L C -2.042 174.718 176.870 -0.184 0.000 0.972 148 L CA -0.155 54.656 54.840 -0.048 0.000 0.831 148 L CB 1.231 43.294 42.059 0.007 0.000 1.273 148 L HN 0.551 nan 8.230 nan 0.000 0.405 149 F N 3.076 123.146 119.950 0.200 0.000 2.563 149 F HA 0.464 4.991 4.527 0.000 0.000 0.316 149 F C -0.328 175.666 175.800 0.323 0.000 1.076 149 F CA -0.534 57.637 58.000 0.285 0.000 0.921 149 F CB 1.786 40.924 39.000 0.229 0.000 1.209 149 F HN 0.507 nan 8.300 nan 0.000 0.462 150 H N 1.715 121.093 119.070 0.514 0.000 2.638 150 H HA 0.739 5.295 4.556 0.000 0.000 0.317 150 H C -1.423 174.118 175.328 0.355 0.000 1.006 150 H CA -0.822 55.426 56.048 0.333 0.000 1.222 150 H CB 1.085 31.017 29.762 0.283 0.000 1.419 150 H HN 0.789 nan 8.280 nan 0.000 0.489 151 A N 5.602 128.496 122.820 0.124 0.000 2.249 151 A HA 0.314 4.634 4.320 0.000 0.000 0.314 151 A C -0.323 177.194 177.584 -0.112 0.000 1.290 151 A CA -0.688 51.361 52.037 0.020 0.000 0.893 151 A CB 0.625 19.640 19.000 0.026 0.000 1.165 151 A HN 0.861 nan 8.150 nan 0.000 0.530 152 E N 2.778 122.900 120.200 -0.130 0.000 2.232 152 E HA 0.315 4.665 4.350 0.000 0.000 0.264 152 E C -2.023 174.603 176.600 0.043 0.000 0.973 152 E CA -1.954 54.401 56.400 -0.074 0.000 0.849 152 E CB 1.180 30.824 29.700 -0.093 0.000 1.198 152 E HN 0.333 nan 8.360 nan 0.000 0.407 153 P HA -0.110 nan 4.420 nan 0.000 0.236 153 P C 0.812 178.172 177.300 0.100 0.000 1.172 153 P CA 0.879 64.051 63.100 0.121 0.000 0.759 153 P CB 0.121 31.872 31.700 0.084 0.000 0.843 154 S N -2.370 113.381 115.700 0.085 0.000 2.528 154 S HA 0.236 4.706 4.470 0.000 0.000 0.219 154 S C 1.786 176.448 174.600 0.102 0.000 0.985 154 S CA 0.566 58.821 58.200 0.091 0.000 0.914 154 S CB -0.922 62.322 63.200 0.073 0.000 0.776 154 S HN 0.255 nan 8.310 nan 0.000 0.526 155 G N 1.261 110.127 108.800 0.110 0.000 2.195 155 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 155 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 155 G C 0.265 175.251 174.900 0.142 0.000 0.984 155 G CA 0.308 45.480 45.100 0.120 0.000 0.633 155 G HN 1.244 nan 8.290 nan 0.000 0.525 156 T N -0.473 114.138 114.554 0.095 0.000 2.909 156 T HA 0.739 5.089 4.350 0.000 0.000 0.286 156 T C -0.182 174.580 174.700 0.104 0.000 1.002 156 T CA -0.145 61.971 62.100 0.026 0.000 1.074 156 T CB 1.586 70.409 68.868 -0.075 0.000 0.984 156 T HN 1.424 nan 8.240 nan 0.000 0.495 157 F N 0.262 120.157 119.950 -0.092 0.000 2.565 157 F HA 0.785 5.312 4.527 0.000 0.000 0.313 157 F C -1.745 174.077 175.800 0.036 0.000 1.091 157 F CA -1.732 56.277 58.000 0.015 0.000 0.915 157 F CB 1.203 40.203 39.000 0.001 0.000 1.208 157 F HN 0.517 nan 8.300 nan 0.000 0.453 158 Y N 1.587 122.054 120.300 0.280 0.000 2.485 158 Y HA 0.548 5.098 4.550 0.000 0.000 0.345 158 Y C -0.212 175.860 175.900 0.287 0.000 0.998 158 Y CA -1.049 57.135 58.100 0.140 0.000 1.059 158 Y CB 2.043 40.540 38.460 0.062 0.000 1.234 158 Y HN 0.751 nan 8.280 nan 0.000 0.461 159 R N 2.515 123.127 120.500 0.188 0.000 2.312 159 R HA 0.455 4.795 4.340 0.000 0.000 0.311 159 R C -1.865 174.292 176.300 -0.238 0.000 1.004 159 R CA -0.248 55.748 56.100 -0.172 0.000 0.902 159 R CB 0.549 30.629 30.300 -0.366 0.000 1.073 159 R HN 0.727 nan 8.270 nan 0.000 0.457 160 Y N 1.599 121.790 120.300 -0.180 0.000 2.570 160 Y HA 0.256 4.806 4.550 0.000 0.000 0.345 160 Y C 0.751 176.473 175.900 -0.295 0.000 1.014 160 Y CA -0.663 57.315 58.100 -0.204 0.000 1.063 160 Y CB 2.387 40.756 38.460 -0.152 0.000 1.272 160 Y HN 0.670 nan 8.280 nan 0.000 0.477 161 N N 0.670 119.195 118.700 -0.292 0.000 2.395 161 N HA 0.342 5.082 4.740 0.000 0.000 0.175 161 N C -0.642 174.567 175.510 -0.501 0.000 1.029 161 N CA 0.543 53.220 53.050 -0.621 0.000 0.897 161 N CB 0.434 37.970 38.487 -1.585 0.000 0.991 161 N HN 0.551 nan 8.380 nan 0.000 0.441 162 A N 0.443 123.069 122.820 -0.324 0.000 2.577 162 A HA 0.672 4.992 4.320 0.000 0.000 0.297 162 A C -1.517 175.958 177.584 -0.181 0.000 1.060 162 A CA -0.530 51.398 52.037 -0.182 0.000 0.697 162 A CB 1.722 20.632 19.000 -0.149 0.000 1.281 162 A HN 0.001 nan 8.150 nan 0.000 0.402 163 K N 0.404 120.664 120.400 -0.234 0.000 2.562 163 K HA 0.805 5.125 4.320 0.000 0.000 0.267 163 K C -1.372 175.042 176.600 -0.310 0.000 0.938 163 K CA 0.475 56.500 56.287 -0.437 0.000 0.840 163 K CB 2.055 34.075 32.500 -0.800 0.000 1.390 163 K HN 1.836 nan 8.250 nan 0.000 0.428 164 A N 4.014 126.640 122.820 -0.323 0.000 2.386 164 A HA 0.861 5.181 4.320 0.000 0.000 0.311 164 A C -0.920 176.508 177.584 -0.261 0.000 1.068 164 A CA -0.779 51.124 52.037 -0.223 0.000 0.743 164 A CB 0.415 19.329 19.000 -0.144 0.000 1.258 164 A HN 0.765 nan 8.150 nan 0.000 0.429 165 I N -0.978 119.474 120.570 -0.195 0.000 2.865 165 I HA 0.964 5.134 4.170 0.000 0.000 0.302 165 I C 0.201 176.271 176.117 -0.078 0.000 1.140 165 I CA -0.425 60.777 61.300 -0.163 0.000 1.021 165 I CB 2.181 40.079 38.000 -0.170 0.000 1.233 165 I HN 1.709 nan 8.210 nan 0.000 0.427 166 G N 2.914 111.688 108.800 -0.044 0.000 2.422 166 G HA2 -0.125 3.835 3.960 0.000 0.000 0.607 166 G HA3 -0.125 3.835 3.960 0.000 0.000 0.607 166 G C 0.326 175.214 174.900 -0.020 0.000 1.270 166 G CA -0.007 45.080 45.100 -0.022 0.000 0.992 166 G HN 1.423 nan 8.290 nan 0.000 0.499 167 S N -1.151 114.542 115.700 -0.012 0.000 2.380 167 S HA 0.036 4.506 4.470 0.000 0.000 0.229 167 S C 2.127 176.719 174.600 -0.015 0.000 1.043 167 S CA 2.331 60.526 58.200 -0.009 0.000 1.038 167 S CB -0.391 62.805 63.200 -0.006 0.000 0.872 167 S HN 2.263 nan 8.310 nan 0.000 0.456 168 G N 0.869 109.657 108.800 -0.021 0.000 3.609 168 G HA2 0.363 4.323 3.960 0.000 0.000 0.280 168 G HA3 0.363 4.323 3.960 0.000 0.000 0.280 168 G C 1.115 175.994 174.900 -0.034 0.000 1.155 168 G CA 0.303 45.389 45.100 -0.023 0.000 0.876 168 G HN 0.644 nan 8.290 nan 0.000 0.535 169 S N 1.260 116.934 115.700 -0.044 0.000 2.368 169 S HA -0.170 4.300 4.470 0.000 0.000 0.224 169 S C 2.103 176.668 174.600 -0.058 0.000 1.029 169 S CA 1.460 59.620 58.200 -0.067 0.000 0.988 169 S CB -0.215 62.934 63.200 -0.086 0.000 0.838 169 S HN 0.486 nan 8.310 nan 0.000 0.462 170 E N 2.427 122.604 120.200 -0.039 0.000 2.058 170 E HA -0.099 4.251 4.350 0.000 0.000 0.194 170 E C 2.193 178.778 176.600 -0.025 0.000 0.997 170 E CA 1.611 57.993 56.400 -0.029 0.000 0.801 170 E CB -1.485 28.206 29.700 -0.016 0.000 0.746 170 E HN 0.576 nan 8.360 nan 0.000 0.450 171 G N 1.463 110.250 108.800 -0.022 0.000 2.414 171 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 171 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 171 G C 1.882 176.771 174.900 -0.020 0.000 1.188 171 G CA 1.749 46.839 45.100 -0.016 0.000 0.783 171 G HN 0.507 nan 8.290 nan 0.000 0.537 172 A N 0.078 122.881 122.820 -0.029 0.000 1.933 172 A HA -0.107 4.213 4.320 0.000 0.000 0.218 172 A C 2.318 179.879 177.584 -0.037 0.000 1.175 172 A CA 2.315 54.333 52.037 -0.032 0.000 0.628 172 A CB -0.436 18.537 19.000 -0.044 0.000 0.814 172 A HN 0.409 nan 8.150 nan 0.000 0.444 173 Q N -0.222 119.546 119.800 -0.053 0.000 2.079 173 Q HA -0.001 4.339 4.340 0.000 0.000 0.200 173 Q C 2.077 178.062 176.000 -0.025 0.000 0.974 173 Q CA 1.981 57.748 55.803 -0.059 0.000 0.840 173 Q CB -0.619 28.071 28.738 -0.080 0.000 0.898 173 Q HN 0.565 nan 8.270 nan 0.000 0.430 174 A N -0.003 122.807 122.820 -0.016 0.000 1.902 174 A HA -0.213 4.107 4.320 0.000 0.000 0.217 174 A C 2.042 179.632 177.584 0.010 0.000 1.181 174 A CA 1.830 53.866 52.037 -0.001 0.000 0.623 174 A CB -0.688 18.311 19.000 -0.002 0.000 0.818 174 A HN 0.425 nan 8.150 nan 0.000 0.443 175 E N 0.075 120.279 120.200 0.007 0.000 2.077 175 E HA -0.097 4.253 4.350 0.000 0.000 0.193 175 E C 1.875 178.496 176.600 0.035 0.000 0.989 175 E CA 1.074 57.483 56.400 0.017 0.000 0.800 175 E CB -0.361 29.345 29.700 0.009 0.000 0.746 175 E HN 0.608 nan 8.360 nan 0.000 0.452 176 L N -0.004 121.238 121.223 0.031 0.000 2.131 176 L HA -0.154 4.186 4.340 0.000 0.000 0.210 176 L C 2.287 179.219 176.870 0.102 0.000 1.092 176 L CA 0.347 55.226 54.840 0.064 0.000 0.759 176 L CB -0.400 41.672 42.059 0.021 0.000 0.903 176 L HN 0.265 nan 8.230 nan 0.000 0.435 177 L N 0.317 121.579 121.223 0.064 0.000 2.079 177 L HA -0.211 4.129 4.340 0.000 0.000 0.210 177 L C 2.187 179.120 176.870 0.104 0.000 1.081 177 L CA 1.857 56.743 54.840 0.077 0.000 0.752 177 L CB -1.041 41.042 42.059 0.041 0.000 0.896 177 L HN 0.435 nan 8.230 nan 0.000 0.433 178 N N -0.770 117.978 118.700 0.080 0.000 2.368 178 N HA -0.082 4.658 4.740 0.000 0.000 0.176 178 N C 1.552 177.106 175.510 0.074 0.000 1.021 178 N CA 0.563 53.654 53.050 0.068 0.000 0.888 178 N CB 0.145 38.656 38.487 0.041 0.000 0.995 178 N HN 0.366 nan 8.380 nan 0.000 0.437 179 E N -0.134 120.119 120.200 0.087 0.000 2.170 179 E HA -0.066 4.284 4.350 0.000 0.000 0.191 179 E C 0.690 177.342 176.600 0.087 0.000 0.981 179 E CA 0.047 56.490 56.400 0.071 0.000 0.830 179 E CB 0.075 29.813 29.700 0.064 0.000 0.775 179 E HN 0.325 nan 8.360 nan 0.000 0.470 185 T N -1.522 112.985 114.554 -0.079 0.000 2.936 185 T HA 0.423 4.773 4.350 0.000 0.000 0.282 185 T C 0.676 175.348 174.700 -0.046 0.000 1.003 185 T CA -0.676 61.390 62.100 -0.057 0.000 1.005 185 T CB 1.542 70.382 68.868 -0.046 0.000 1.097 185 T HN 0.488 nan 8.240 nan 0.000 0.532 186 L N 0.764 121.959 121.223 -0.046 0.000 2.079 186 L HA 0.015 4.355 4.340 0.000 0.000 0.210 186 L C 2.561 179.429 176.870 -0.003 0.000 1.081 186 L CA 1.809 56.630 54.840 -0.033 0.000 0.752 186 L CB -0.770 41.267 42.059 -0.037 0.000 0.896 186 L HN 0.686 nan 8.230 nan 0.000 0.433 187 K N -0.350 120.045 120.400 -0.009 0.000 2.057 187 K HA -0.176 4.144 4.320 0.000 0.000 0.207 187 K C 1.967 178.567 176.600 -0.000 0.000 1.049 187 K CA 1.821 58.107 56.287 -0.001 0.000 0.931 187 K CB -0.135 32.357 32.500 -0.014 0.000 0.714 187 K HN 0.541 nan 8.250 nan 0.000 0.440 188 E N 0.470 120.661 120.200 -0.014 0.000 2.051 188 E HA -0.177 4.173 4.350 0.000 0.000 0.192 188 E C 2.063 178.661 176.600 -0.003 0.000 0.991 188 E CA 1.069 57.459 56.400 -0.017 0.000 0.799 188 E CB -0.142 29.535 29.700 -0.040 0.000 0.748 188 E HN 0.280 nan 8.360 nan 0.000 0.449 189 A N 1.703 124.524 122.820 0.000 0.000 1.883 189 A HA -0.281 4.039 4.320 0.000 0.000 0.217 189 A C 1.968 179.568 177.584 0.026 0.000 1.186 189 A CA 1.782 53.832 52.037 0.022 0.000 0.624 189 A CB -0.531 18.483 19.000 0.024 0.000 0.822 189 A HN 0.205 nan 8.150 nan 0.000 0.444 190 E N -0.505 119.715 120.200 0.034 0.000 2.038 190 E HA -0.201 4.149 4.350 0.000 0.000 0.195 190 E C 1.887 178.510 176.600 0.039 0.000 1.000 190 E CA 1.273 57.705 56.400 0.053 0.000 0.803 190 E CB -0.318 29.447 29.700 0.108 0.000 0.750 190 E HN 0.394 nan 8.360 nan 0.000 0.448 191 L N 0.555 121.796 121.223 0.030 0.000 2.042 191 L HA -0.170 4.170 4.340 0.000 0.000 0.210 191 L C 2.372 179.251 176.870 0.016 0.000 1.076 191 L CA 1.264 56.115 54.840 0.020 0.000 0.749 191 L CB -1.040 41.025 42.059 0.010 0.000 0.893 191 L HN 0.194 nan 8.230 nan 0.000 0.432 192 L N -1.120 120.113 121.223 0.017 0.000 2.083 192 L HA -0.158 4.182 4.340 0.000 0.000 0.209 192 L C 2.456 179.338 176.870 0.019 0.000 1.083 192 L CA 1.357 56.209 54.840 0.020 0.000 0.752 192 L CB -0.494 41.583 42.059 0.029 0.000 0.899 192 L HN 0.014 nan 8.230 nan 0.000 0.433 193 V N -1.258 118.666 119.914 0.017 0.000 2.379 193 V HA -0.233 3.887 4.120 0.000 0.000 0.245 193 V C 2.411 178.507 176.094 0.003 0.000 1.044 193 V CA 1.050 63.354 62.300 0.006 0.000 1.036 193 V CB -0.421 31.399 31.823 -0.005 0.000 0.664 193 V HN 0.293 nan 8.190 nan 0.000 0.453 194 L N 0.256 121.485 121.223 0.009 0.000 2.046 194 L HA -0.176 4.164 4.340 0.000 0.000 0.208 194 L C 2.393 179.267 176.870 0.006 0.000 1.077 194 L CA 1.964 56.809 54.840 0.009 0.000 0.747 194 L CB -1.119 40.950 42.059 0.018 0.000 0.896 194 L HN 0.344 nan 8.230 nan 0.000 0.432 195 K N -0.248 120.156 120.400 0.007 0.000 2.002 195 K HA -0.170 4.150 4.320 0.000 0.000 0.209 195 K C 2.028 178.629 176.600 0.003 0.000 1.048 195 K CA 1.553 57.843 56.287 0.006 0.000 0.930 195 K CB -0.092 32.412 32.500 0.007 0.000 0.714 195 K HN 0.244 nan 8.250 nan 0.000 0.438 196 I N 1.393 121.965 120.570 0.003 0.000 2.286 196 I HA -0.270 3.900 4.170 0.000 0.000 0.248 196 I C 2.409 178.522 176.117 -0.006 0.000 1.115 196 I CA 1.069 62.369 61.300 -0.001 0.000 1.392 196 I CB -0.577 37.422 38.000 -0.002 0.000 1.065 196 I HN 0.256 nan 8.210 nan 0.000 0.418 197 L N 0.880 122.099 121.223 -0.007 0.000 2.046 197 L HA -0.223 4.117 4.340 0.000 0.000 0.208 197 L C 2.742 179.609 176.870 -0.005 0.000 1.077 197 L CA 1.462 56.297 54.840 -0.009 0.000 0.747 197 L CB -0.504 41.550 42.059 -0.008 0.000 0.896 197 L HN 0.249 nan 8.230 nan 0.000 0.432 198 K N -0.097 120.302 120.400 -0.002 0.000 2.063 198 K HA -0.232 4.088 4.320 0.000 0.000 0.208 198 K C 2.096 178.695 176.600 -0.002 0.000 1.048 198 K CA 1.491 57.778 56.287 -0.001 0.000 0.928 198 K CB 0.019 32.520 32.500 0.001 0.000 0.713 198 K HN 0.382 nan 8.250 nan 0.000 0.442 199 Q N -0.015 119.783 119.800 -0.002 0.000 2.084 199 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 199 Q C 2.114 178.111 176.000 -0.005 0.000 0.978 199 Q CA 1.833 57.635 55.803 -0.003 0.000 0.844 199 Q CB 0.044 28.781 28.738 -0.003 0.000 0.898 199 Q HN 0.381 nan 8.270 nan 0.000 0.426 200 V N -2.836 117.074 119.914 -0.007 0.000 3.052 200 V HA 0.101 4.221 4.120 0.000 0.000 0.254 200 V C 1.104 177.193 176.094 -0.008 0.000 1.100 200 V CA 0.217 62.512 62.300 -0.009 0.000 1.112 200 V CB -0.331 31.484 31.823 -0.014 0.000 0.738 200 V HN 0.132 nan 8.190 nan 0.000 0.469 201 M N 1.689 121.285 119.600 -0.006 0.000 2.245 201 M HA 0.227 4.707 4.480 0.000 0.000 0.344 201 M C 0.620 176.918 176.300 -0.003 0.000 1.170 201 M CA 0.340 55.637 55.300 -0.005 0.000 1.135 201 M CB 0.392 32.990 32.600 -0.004 0.000 1.574 201 M HN 0.289 nan 8.290 nan 0.000 0.452 206 K N 1.851 122.252 120.400 0.001 0.000 2.349 206 K HA 0.267 4.587 4.320 0.000 0.000 0.289 206 K C 0.121 176.722 176.600 0.002 0.000 1.064 206 K CA -0.314 55.974 56.287 0.001 0.000 0.947 206 K CB 0.393 32.893 32.500 0.001 0.000 1.007 206 K HN 0.563 nan 8.250 nan 0.000 0.478 207 L N 5.576 126.800 121.223 0.002 0.000 2.513 207 L HA -0.011 4.329 4.340 0.000 0.000 0.272 207 L C -0.478 176.395 176.870 0.005 0.000 1.187 207 L CA 0.548 55.390 54.840 0.003 0.000 0.895 207 L CB 0.202 42.263 42.059 0.003 0.000 1.147 207 L HN 0.855 nan 8.230 nan 0.000 0.483 208 D N 3.640 124.044 120.400 0.006 0.000 2.626 208 D HA 0.101 4.741 4.640 0.000 0.000 0.278 208 D C -0.938 175.368 176.300 0.011 0.000 1.211 208 D CA -0.720 53.284 54.000 0.008 0.000 0.903 208 D CB 0.690 41.493 40.800 0.006 0.000 1.408 208 D HN 0.508 nan 8.370 nan 0.000 0.454 209 E N 0.960 121.168 120.200 0.013 0.000 1.896 209 E HA 0.353 4.703 4.350 0.000 0.000 0.276 209 E C 0.307 176.916 176.600 0.016 0.000 1.171 209 E CA 0.052 56.462 56.400 0.017 0.000 1.118 209 E CB -1.295 28.416 29.700 0.018 0.000 1.077 209 E HN 0.813 nan 8.360 nan 0.000 0.452 210 A N 2.314 125.138 122.820 0.007 0.000 2.972 210 A HA -0.256 4.064 4.320 0.000 0.000 0.703 210 A C -0.069 177.519 177.584 0.006 0.000 2.031 210 A CA 1.347 53.386 52.037 0.004 0.000 2.365 210 A CB -0.495 18.507 19.000 0.003 0.000 1.421 210 A HN 0.851 nan 8.150 nan 0.000 0.622 211 Q N -0.325 119.474 119.800 -0.003 0.000 2.309 211 Q HA 0.750 5.090 4.340 0.000 0.000 0.273 211 Q C -1.454 174.517 176.000 -0.049 0.000 1.040 211 Q CA -0.778 55.020 55.803 -0.008 0.000 0.834 211 Q CB 1.383 30.120 28.738 -0.002 0.000 1.345 211 Q HN 0.862 nan 8.270 nan 0.000 0.414 212 L N 1.622 122.792 121.223 -0.088 0.000 2.313 212 L HA 0.802 5.142 4.340 0.000 0.000 0.268 212 L C -0.542 175.998 176.870 -0.550 0.000 1.010 212 L CA -0.630 54.051 54.840 -0.265 0.000 0.814 212 L CB 2.194 44.118 42.059 -0.225 0.000 1.304 212 L HN 0.923 nan 8.230 nan 0.000 0.441 213 S N -0.103 115.135 115.700 -0.771 0.000 2.595 213 S HA 0.693 5.163 4.470 0.000 0.000 0.270 213 S C -1.020 173.176 174.600 -0.674 0.000 1.145 213 S CA -0.846 56.844 58.200 -0.849 0.000 0.825 213 S CB 1.410 64.319 63.200 -0.485 0.000 1.107 213 S HN 1.001 nan 8.310 nan 0.000 0.461 214 C N 1.199 120.183 119.300 -0.527 0.000 3.318 214 C HA 0.909 5.369 4.460 0.000 0.000 0.322 214 C C -1.404 173.532 174.990 -0.089 0.000 1.398 214 C CA -0.731 58.168 59.018 -0.198 0.000 1.339 214 C CB 0.963 28.670 27.740 -0.054 0.000 1.668 214 C HN 1.339 nan 8.230 nan 0.000 0.462 215 I N 3.112 123.726 120.570 0.073 0.000 2.548 215 I HA 0.674 4.844 4.170 0.000 0.000 0.287 215 I C -0.485 175.776 176.117 0.241 0.000 1.103 215 I CA 0.286 61.706 61.300 0.200 0.000 1.049 215 I CB 1.828 40.035 38.000 0.346 0.000 1.232 215 I HN 1.212 nan 8.210 nan 0.000 0.429 216 T N 2.979 117.670 114.554 0.228 0.000 2.908 216 T HA 0.386 4.736 4.350 0.000 0.000 0.290 216 T C 0.845 175.669 174.700 0.206 0.000 1.034 216 T CA -0.746 61.518 62.100 0.274 0.000 1.010 216 T CB 2.454 71.393 68.868 0.119 0.000 1.068 216 T HN 0.773 nan 8.240 nan 0.000 0.481 217 K N 0.631 121.080 120.400 0.082 0.000 2.103 217 K HA -0.218 4.102 4.320 0.000 0.000 0.207 217 K C 2.088 178.664 176.600 -0.040 0.000 1.048 217 K CA 1.619 57.764 56.287 -0.236 0.000 0.930 217 K CB -0.104 32.054 32.500 -0.571 0.000 0.716 217 K HN 0.768 nan 8.250 nan 0.000 0.444 218 Q N 0.113 119.922 119.800 0.016 0.000 2.016 218 Q HA -0.133 4.207 4.340 0.000 0.000 0.200 218 Q C 0.719 176.745 176.000 0.043 0.000 0.978 218 Q CA 1.849 57.667 55.803 0.026 0.000 0.833 218 Q CB 0.264 29.019 28.738 0.028 0.000 0.895 218 Q HN 0.417 nan 8.270 nan 0.000 0.427 219 D N -1.079 119.356 120.400 0.059 0.000 2.398 219 D HA 0.176 4.816 4.640 0.000 0.000 0.210 219 D C 0.695 177.052 176.300 0.094 0.000 1.094 219 D CA 0.666 54.704 54.000 0.064 0.000 0.839 219 D CB 1.099 41.927 40.800 0.046 0.000 0.963 219 D HN 0.420 nan 8.370 nan 0.000 0.506 220 G N 2.024 110.900 108.800 0.127 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 -0.484 174.542 174.900 0.209 0.000 1.302 220 G CA -0.523 44.690 45.100 0.188 0.000 0.903 220 G HN 0.272 nan 8.290 nan 0.000 0.575 221 F N 2.270 122.277 119.950 0.096 0.000 2.438 221 F HA 0.663 5.190 4.527 0.000 0.000 0.356 221 F C 0.356 176.198 175.800 0.070 0.000 1.099 221 F CA -0.239 57.805 58.000 0.074 0.000 1.185 221 F CB 0.720 39.748 39.000 0.047 0.000 1.115 221 F HN 0.353 nan 8.300 nan 0.000 0.526 222 K N 7.955 127.972 120.400 -0.637 0.000 2.468 222 K HA 0.441 4.761 4.320 0.000 0.000 0.252 222 K C -1.055 175.198 176.600 -0.578 0.000 0.932 222 K CA -0.558 55.488 56.287 -0.402 0.000 0.794 222 K CB 2.535 34.991 32.500 -0.074 0.000 1.241 222 K HN 0.645 nan 8.250 nan 0.000 0.428 223 I N 3.411 123.793 120.570 -0.313 0.000 2.312 223 I HA 0.242 4.412 4.170 0.000 0.000 0.290 223 I C 0.126 176.278 176.117 0.058 0.000 1.008 223 I CA -0.835 60.346 61.300 -0.198 0.000 1.226 223 I CB 0.508 38.476 38.000 -0.054 0.000 1.371 223 I HN 0.377 nan 8.210 nan 0.000 0.468 224 Y N 5.351 125.578 120.300 -0.122 0.000 2.632 224 Y HA -0.047 4.503 4.550 0.000 0.000 0.329 224 Y C 1.057 176.929 175.900 -0.047 0.000 1.174 224 Y CA -1.119 56.935 58.100 -0.077 0.000 1.469 224 Y CB 0.439 38.859 38.460 -0.065 0.000 1.242 224 Y HN 0.584 nan 8.280 nan 0.000 0.540 225 D N 2.277 122.741 120.400 0.106 0.000 2.360 225 D HA -0.046 4.594 4.640 0.000 0.000 0.242 225 D C 0.109 176.440 176.300 0.052 0.000 1.184 225 D CA -0.315 53.718 54.000 0.055 0.000 0.930 225 D CB 0.642 41.455 40.800 0.022 0.000 1.161 225 D HN 0.618 nan 8.370 nan 0.000 0.447 226 N N 0.090 118.812 118.700 0.036 0.000 2.094 226 N HA -0.210 4.530 4.740 0.000 0.000 0.191 226 N C 1.201 176.721 175.510 0.018 0.000 1.023 226 N CA 1.279 54.346 53.050 0.029 0.000 0.857 226 N CB -0.020 38.479 38.487 0.021 0.000 1.013 226 N HN 0.469 nan 8.380 nan 0.000 0.426 227 E N 1.100 121.303 120.200 0.005 0.000 2.077 227 E HA -0.171 4.179 4.350 0.000 0.000 0.193 227 E C 1.785 178.374 176.600 -0.019 0.000 0.989 227 E CA 0.990 57.386 56.400 -0.008 0.000 0.800 227 E CB -0.039 29.653 29.700 -0.014 0.000 0.746 227 E HN 0.289 nan 8.360 nan 0.000 0.452 228 K N -0.132 120.248 120.400 -0.034 0.000 2.097 228 K HA -0.109 4.211 4.320 0.000 0.000 0.206 228 K C 1.794 178.369 176.600 -0.041 0.000 1.049 228 K CA 1.620 57.860 56.287 -0.079 0.000 0.933 228 K CB -0.057 32.339 32.500 -0.173 0.000 0.717 228 K HN 0.073 nan 8.250 nan 0.000 0.442 229 T N 0.526 115.096 114.554 0.027 0.000 2.857 229 T HA 0.001 4.351 4.350 0.000 0.000 0.266 229 T C 1.784 176.503 174.700 0.033 0.000 1.048 229 T CA 0.935 63.077 62.100 0.070 0.000 1.139 229 T CB -0.153 68.778 68.868 0.103 0.000 0.874 229 T HN 0.391 nan 8.240 nan 0.000 0.455 230 A N 1.961 124.791 122.820 0.017 0.000 1.917 230 A HA -0.201 4.119 4.320 0.000 0.000 0.219 230 A C 2.167 179.752 177.584 0.002 0.000 1.182 230 A CA 1.787 53.829 52.037 0.009 0.000 0.633 230 A CB -0.553 18.449 19.000 0.003 0.000 0.819 230 A HN 0.590 nan 8.150 nan 0.000 0.448 231 E N -0.247 119.949 120.200 -0.008 0.000 2.077 231 E HA -0.125 4.225 4.350 0.000 0.000 0.193 231 E C 1.919 178.513 176.600 -0.009 0.000 0.989 231 E CA 1.074 57.465 56.400 -0.014 0.000 0.800 231 E CB -0.307 29.376 29.700 -0.029 0.000 0.746 231 E HN 0.631 nan 8.360 nan 0.000 0.452 232 L N 1.069 122.291 121.223 -0.002 0.000 2.191 232 L HA -0.097 4.243 4.340 0.000 0.000 0.212 232 L C 1.358 178.236 176.870 0.013 0.000 1.103 232 L CA 0.180 55.026 54.840 0.010 0.000 0.769 232 L CB -0.258 41.823 42.059 0.037 0.000 0.908 232 L HN 0.117 nan 8.230 nan 0.000 0.438 236 E N 1.511 121.708 120.200 -0.004 0.000 2.160 236 E HA -0.159 4.191 4.350 0.000 0.000 0.195 236 E C 1.806 178.405 176.600 -0.003 0.000 0.991 236 E CA 1.135 57.532 56.400 -0.005 0.000 0.810 236 E CB 0.144 29.839 29.700 -0.008 0.000 0.742 236 E HN 0.367 nan 8.360 nan 0.000 0.466 237 L N 1.043 122.266 121.223 0.001 0.000 2.044 237 L HA -0.146 4.194 4.340 0.000 0.000 0.205 237 L C 2.463 179.333 176.870 0.000 0.000 1.075 237 L CA 1.688 56.529 54.840 0.002 0.000 0.747 237 L CB -0.524 41.538 42.059 0.006 0.000 0.903 237 L HN 0.115 nan 8.230 nan 0.000 0.435 238 K N 0.162 120.562 120.400 0.000 0.000 2.063 238 K HA -0.254 4.066 4.320 0.000 0.000 0.208 238 K C 1.827 178.426 176.600 -0.002 0.000 1.048 238 K CA 2.024 58.310 56.287 -0.001 0.000 0.928 238 K CB -0.032 32.468 32.500 -0.001 0.000 0.713 238 K HN 0.410 nan 8.250 nan 0.000 0.442 239 E N 0.191 120.389 120.200 -0.003 0.000 2.077 239 E HA -0.172 4.178 4.350 0.000 0.000 0.193 239 E C 1.953 178.550 176.600 -0.005 0.000 0.989 239 E CA 1.360 57.758 56.400 -0.004 0.000 0.800 239 E CB 0.119 29.816 29.700 -0.005 0.000 0.746 239 E HN 0.275 nan 8.360 nan 0.000 0.452 240 K N 0.553 120.950 120.400 -0.005 0.000 2.155 240 K HA -0.104 4.216 4.320 0.000 0.000 0.203 240 K C 1.983 178.581 176.600 -0.005 0.000 1.052 240 K CA 0.823 57.107 56.287 -0.006 0.000 0.948 240 K CB 0.050 32.547 32.500 -0.006 0.000 0.728 240 K HN 0.167 nan 8.250 nan 0.000 0.448 241 E N 0.658 120.856 120.200 -0.003 0.000 2.072 241 E HA -0.103 4.247 4.350 0.000 0.000 0.190 241 E C 1.879 178.477 176.600 -0.003 0.000 0.982 241 E CA 0.826 57.224 56.400 -0.003 0.000 0.803 241 E CB -0.003 29.696 29.700 -0.001 0.000 0.755 241 E HN 0.259 nan 8.360 nan 0.000 0.453 242 A N 1.075 123.894 122.820 -0.003 0.000 2.209 242 A HA 0.090 4.410 4.320 0.000 0.000 0.212 242 A C 2.080 179.662 177.584 -0.003 0.000 1.158 242 A CA 0.991 53.026 52.037 -0.003 0.000 0.742 242 A CB -0.198 18.800 19.000 -0.003 0.000 0.790 242 A HN 0.221 nan 8.150 nan 0.000 0.472 243 A N -1.348 121.470 122.820 -0.004 0.000 2.238 243 A HA 0.400 4.720 4.320 0.000 0.000 0.208 243 A C 0.564 178.146 177.584 -0.005 0.000 1.177 243 A CA 0.547 52.581 52.037 -0.005 0.000 0.804 243 A CB 0.022 19.019 19.000 -0.006 0.000 0.823 243 A HN 0.366 nan 8.150 nan 0.000 0.482 244 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