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 2onk_1_J DATA FIRST_RESID 29 DATA SEQUENCE GHMNVKLKVF HAGSLTEPMK AFKRAFEEKH PNVEVQTEAA GSAATIRKVT DATA SEQUENCE ELGRKADVIA TADYTLIQKM MYPEFANWTI MFAKNQIVLA YRNDSRYADE DATA SEQUENCE INSQNWYEIL KRPDVRFGFS NPNDDPCGYR SLMAIQLAEL YYNDPTIFDE DATA SEQUENCE LVAKNSNLRF SEDNGSYVLR MPSSERIEIN KSKIMIRSME MELIHLVESG DATA SEQUENCE ELDYFFIYKS VAKQHGFNFV ELPVEIDLSS PDYAELYSKV KVVLANGKEV DATA SEQUENCE TGKPIVYGIT IPKNAENREL AVEFVKLVIS EEGQEILREL GQEPLVPPRA DATA SEQUENCE DTAVPSLKAM 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 29 G C 0.000 174.778 174.900 -0.204 0.000 0.946 29 G CA 0.000 44.967 45.100 -0.221 0.000 0.502 30 H N 1.721 120.806 119.070 0.025 0.000 2.602 30 H HA 0.074 4.630 4.556 -0.000 0.000 0.285 30 H C 0.823 176.170 175.328 0.032 0.000 1.093 30 H CA 0.573 56.636 56.048 0.026 0.000 1.201 30 H CB 0.035 29.810 29.762 0.021 0.000 1.294 30 H HN 0.413 nan 8.280 nan 0.000 0.633 31 M N 1.662 121.320 119.600 0.097 0.000 3.101 31 M HA 0.054 4.534 4.480 -0.000 0.000 0.307 31 M C 0.124 176.468 176.300 0.073 0.000 1.315 31 M CA -0.452 54.902 55.300 0.091 0.000 0.734 31 M CB 0.382 33.041 32.600 0.099 0.000 1.392 31 M HN 0.084 nan 8.290 nan 0.000 0.496 32 N N 0.447 119.183 118.700 0.060 0.000 2.926 32 N HA 0.051 4.790 4.740 -0.000 0.000 0.284 32 N C -0.341 175.201 175.510 0.054 0.000 1.303 32 N CA 0.090 53.173 53.050 0.054 0.000 1.062 32 N CB -0.663 37.849 38.487 0.042 0.000 1.389 32 N HN 0.170 nan 8.380 nan 0.000 0.538 33 V N 0.475 120.424 119.914 0.060 0.000 2.637 33 V HA 0.025 4.145 4.120 -0.000 0.000 0.296 33 V C 0.804 176.922 176.094 0.040 0.000 1.046 33 V CA -0.334 61.994 62.300 0.047 0.000 1.066 33 V CB 0.540 32.391 31.823 0.047 0.000 0.968 33 V HN 0.328 nan 8.190 nan 0.000 0.483 34 K N 4.306 124.719 120.400 0.021 0.000 2.267 34 K HA 0.339 4.659 4.320 -0.000 0.000 0.282 34 K C -0.642 175.940 176.600 -0.031 0.000 1.078 34 K CA -0.676 55.615 56.287 0.007 0.000 0.903 34 K CB 0.957 33.465 32.500 0.013 0.000 1.111 34 K HN 0.396 nan 8.250 nan 0.000 0.475 35 L N 4.583 125.765 121.223 -0.068 0.000 2.407 35 L HA 0.068 4.408 4.340 -0.000 0.000 0.282 35 L C -0.402 176.350 176.870 -0.197 0.000 1.110 35 L CA 0.379 55.119 54.840 -0.167 0.000 0.863 35 L CB -0.107 41.778 42.059 -0.290 0.000 1.207 35 L HN 0.357 nan 8.230 nan 0.000 0.454 36 K N 4.197 124.487 120.400 -0.183 0.000 2.316 36 K HA 0.400 4.720 4.320 -0.000 0.000 0.289 36 K C -1.023 175.388 176.600 -0.315 0.000 1.070 36 K CA -0.279 55.899 56.287 -0.181 0.000 0.928 36 K CB 0.919 33.314 32.500 -0.175 0.000 1.039 36 K HN 0.381 nan 8.250 nan 0.000 0.480 37 V N 5.885 125.692 119.914 -0.180 0.000 2.340 37 V HA 0.258 4.378 4.120 -0.000 0.000 0.277 37 V C -0.857 175.368 176.094 0.217 0.000 1.017 37 V CA -0.907 61.297 62.300 -0.160 0.000 0.820 37 V CB 0.129 31.750 31.823 -0.335 0.000 1.028 37 V HN 0.519 nan 8.190 nan 0.000 0.436 38 F N 4.280 124.206 119.950 -0.040 0.000 2.396 38 F HA 0.736 5.263 4.527 -0.000 0.000 0.343 38 F C 0.565 176.380 175.800 0.026 0.000 1.104 38 F CA -0.993 56.972 58.000 -0.057 0.000 1.161 38 F CB 0.711 39.660 39.000 -0.086 0.000 1.146 38 F HN 0.802 nan 8.300 nan 0.000 0.522 39 H N -0.693 118.498 119.070 0.203 0.000 3.017 39 H HA 0.781 5.337 4.556 -0.000 0.000 0.346 39 H C -0.941 174.471 175.328 0.139 0.000 1.286 39 H CA -1.396 54.750 56.048 0.163 0.000 1.120 39 H CB 0.493 30.359 29.762 0.173 0.000 1.860 39 H HN 0.747 nan 8.280 nan 0.000 0.542 40 A N 0.276 123.276 122.820 0.300 0.000 2.492 40 A HA 0.363 4.683 4.320 -0.000 0.000 0.236 40 A C 1.719 179.483 177.584 0.299 0.000 1.078 40 A CA 0.310 52.471 52.037 0.205 0.000 0.773 40 A CB -0.695 18.392 19.000 0.144 0.000 1.023 40 A HN 1.153 nan 8.150 nan 0.000 0.504 41 G N -0.407 108.503 108.800 0.184 0.000 2.448 41 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 41 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 41 G C 1.576 176.640 174.900 0.273 0.000 1.135 41 G CA 1.311 46.531 45.100 0.201 0.000 0.784 41 G HN 1.158 nan 8.290 nan 0.000 0.543 42 S N 0.149 116.021 115.700 0.286 0.000 2.470 42 S HA 0.174 4.644 4.470 -0.000 0.000 0.225 42 S C 1.868 176.629 174.600 0.268 0.000 1.006 42 S CA -0.022 58.341 58.200 0.271 0.000 0.934 42 S CB -0.157 63.181 63.200 0.229 0.000 0.778 42 S HN 0.208 nan 8.310 nan 0.000 0.517 43 L N 2.071 123.505 121.223 0.352 0.000 2.693 43 L HA 0.079 4.419 4.340 -0.000 0.000 0.242 43 L C 1.812 178.772 176.870 0.151 0.000 1.157 43 L CA 0.244 55.259 54.840 0.291 0.000 0.929 43 L CB -0.868 41.413 42.059 0.369 0.000 1.103 43 L HN 0.384 nan 8.230 nan 0.000 0.430 44 T N -0.781 113.914 114.554 0.235 0.000 2.668 44 T HA -0.124 4.226 4.350 -0.000 0.000 0.262 44 T C 1.717 176.500 174.700 0.139 0.000 1.045 44 T CA 1.038 63.274 62.100 0.226 0.000 1.152 44 T CB 0.087 69.132 68.868 0.295 0.000 0.864 44 T HN 0.302 nan 8.240 nan 0.000 0.419 45 E N 0.918 121.202 120.200 0.140 0.000 2.023 45 E HA -0.076 4.274 4.350 -0.000 0.000 0.196 45 E C -0.255 176.355 176.600 0.016 0.000 1.003 45 E CA 1.391 57.839 56.400 0.080 0.000 0.809 45 E CB -1.945 27.804 29.700 0.082 0.000 0.755 45 E HN 0.343 nan 8.360 nan 0.000 0.449 46 P HA -0.193 nan 4.420 nan 0.000 0.217 46 P C 1.631 178.871 177.300 -0.100 0.000 1.162 46 P CA 1.627 64.657 63.100 -0.116 0.000 0.901 46 P CB -0.120 31.645 31.700 0.108 0.000 0.793 47 M N -1.279 118.434 119.600 0.188 0.000 2.267 47 M HA -0.198 4.281 4.480 -0.000 0.000 0.263 47 M C 1.904 178.312 176.300 0.182 0.000 1.063 47 M CA 1.718 57.197 55.300 0.298 0.000 1.090 47 M CB -1.134 31.415 32.600 -0.086 0.000 1.392 47 M HN 0.022 nan 8.290 nan 0.000 0.422 48 K N -0.160 120.286 120.400 0.078 0.000 2.026 48 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 48 K C 2.083 178.710 176.600 0.046 0.000 1.048 48 K CA 1.551 57.879 56.287 0.068 0.000 0.929 48 K CB -0.136 32.390 32.500 0.043 0.000 0.713 48 K HN 0.295 nan 8.250 nan 0.000 0.439 49 A N 1.041 123.824 122.820 -0.062 0.000 1.845 49 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 49 A C 1.929 179.481 177.584 -0.054 0.000 1.195 49 A CA 1.489 53.446 52.037 -0.135 0.000 0.616 49 A CB -0.937 17.867 19.000 -0.326 0.000 0.832 49 A HN 0.224 nan 8.150 nan 0.000 0.443 50 F N 0.453 120.444 119.950 0.069 0.000 2.184 50 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 50 F C 2.217 178.186 175.800 0.282 0.000 1.076 50 F CA 1.781 59.838 58.000 0.095 0.000 1.295 50 F CB -0.429 38.614 39.000 0.072 0.000 1.026 50 F HN 0.283 nan 8.300 nan 0.000 0.494 51 K N 1.016 121.663 120.400 0.412 0.000 1.973 51 K HA -0.216 4.103 4.320 -0.000 0.000 0.210 51 K C 2.456 179.229 176.600 0.288 0.000 1.045 51 K CA 1.651 58.141 56.287 0.337 0.000 0.937 51 K CB -0.230 32.393 32.500 0.205 0.000 0.721 51 K HN 0.267 nan 8.250 nan 0.000 0.438 52 R N 0.658 121.268 120.500 0.184 0.000 2.094 52 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 52 R C 2.184 178.580 176.300 0.159 0.000 1.137 52 R CA 1.702 57.886 56.100 0.140 0.000 0.943 52 R CB -0.988 29.360 30.300 0.080 0.000 0.850 52 R HN 0.222 nan 8.270 nan 0.000 0.433 53 A N 1.281 124.195 122.820 0.157 0.000 1.852 53 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 53 A C 2.200 179.916 177.584 0.220 0.000 1.215 53 A CA 1.741 53.867 52.037 0.149 0.000 0.641 53 A CB -1.203 17.878 19.000 0.135 0.000 0.838 53 A HN 0.558 nan 8.150 nan 0.000 0.450 54 F N 0.990 121.055 119.950 0.193 0.000 2.147 54 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 54 F C 2.277 178.230 175.800 0.255 0.000 1.084 54 F CA 2.439 60.588 58.000 0.249 0.000 1.268 54 F CB -0.140 39.081 39.000 0.368 0.000 1.009 54 F HN 0.425 nan 8.300 nan 0.000 0.486 55 E N -0.482 119.929 120.200 0.352 0.000 2.216 55 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 55 E C 1.849 178.502 176.600 0.088 0.000 0.988 55 E CA 0.898 57.430 56.400 0.220 0.000 0.834 55 E CB -0.266 29.564 29.700 0.217 0.000 0.772 55 E HN 0.561 nan 8.360 nan 0.000 0.479 56 E N 0.899 121.144 120.200 0.074 0.000 2.472 56 E HA -0.170 4.179 4.350 -0.000 0.000 0.200 56 E C 1.738 178.314 176.600 -0.040 0.000 1.046 56 E CA 0.685 57.098 56.400 0.021 0.000 0.871 56 E CB 0.255 29.974 29.700 0.032 0.000 0.806 56 E HN -0.101 nan 8.360 nan 0.000 0.533 57 K N -0.771 119.581 120.400 -0.080 0.000 2.350 57 K HA 0.048 4.368 4.320 -0.000 0.000 0.196 57 K C -0.269 176.052 176.600 -0.466 0.000 1.084 57 K CA 0.786 56.928 56.287 -0.242 0.000 0.967 57 K CB 0.436 32.794 32.500 -0.237 0.000 0.950 57 K HN 0.062 nan 8.250 nan 0.000 0.512 58 H N -0.374 118.534 119.070 -0.271 0.000 2.439 58 H HA 0.320 4.876 4.556 -0.000 0.000 0.230 58 H C -2.334 172.948 175.328 -0.075 0.000 1.420 58 H CA -2.152 53.785 56.048 -0.184 0.000 1.305 58 H CB 1.074 30.688 29.762 -0.246 0.000 1.667 58 H HN 0.085 nan 8.280 nan 0.000 0.515 59 P HA -0.185 nan 4.420 nan 0.000 0.228 59 P C 0.672 177.992 177.300 0.033 0.000 1.143 59 P CA 1.189 64.304 63.100 0.024 0.000 0.771 59 P CB 0.111 31.805 31.700 -0.010 0.000 0.764 60 N N -2.569 116.161 118.700 0.051 0.000 2.171 60 N HA 0.047 4.787 4.740 -0.000 0.000 0.212 60 N C -0.356 175.199 175.510 0.075 0.000 1.184 60 N CA 0.109 53.184 53.050 0.042 0.000 0.888 60 N CB 0.547 39.042 38.487 0.013 0.000 1.038 60 N HN -0.072 nan 8.380 nan 0.000 0.517 61 V N 0.966 120.950 119.914 0.118 0.000 2.555 61 V HA 0.323 4.443 4.120 -0.000 0.000 0.302 61 V C -0.361 175.821 176.094 0.146 0.000 1.038 61 V CA -0.882 61.501 62.300 0.138 0.000 0.887 61 V CB 2.436 34.375 31.823 0.194 0.000 0.991 61 V HN 0.150 nan 8.190 nan 0.000 0.434 62 E N 2.948 123.209 120.200 0.102 0.000 2.133 62 E HA 0.479 4.829 4.350 -0.000 0.000 0.274 62 E C -1.336 175.294 176.600 0.050 0.000 0.930 62 E CA -0.511 55.939 56.400 0.084 0.000 0.770 62 E CB 1.840 31.574 29.700 0.057 0.000 1.104 62 E HN 0.497 nan 8.360 nan 0.000 0.403 63 V N 5.541 125.482 119.914 0.046 0.000 2.408 63 V HA 0.072 4.192 4.120 -0.000 0.000 0.267 63 V C -0.009 176.059 176.094 -0.044 0.000 1.047 63 V CA -0.219 62.039 62.300 -0.069 0.000 0.937 63 V CB 1.024 32.779 31.823 -0.113 0.000 0.999 63 V HN 0.686 nan 8.190 nan 0.000 0.472 64 Q N 3.581 123.348 119.800 -0.055 0.000 2.421 64 Q HA 0.331 4.671 4.340 -0.000 0.000 0.242 64 Q C 0.455 176.487 176.000 0.054 0.000 1.024 64 Q CA -0.348 55.464 55.803 0.015 0.000 0.891 64 Q CB 1.135 29.898 28.738 0.041 0.000 1.222 64 Q HN 0.889 nan 8.270 nan 0.000 0.483 65 T N -0.028 114.581 114.554 0.090 0.000 2.882 65 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 65 T C 0.017 174.817 174.700 0.166 0.000 1.014 65 T CA -0.636 61.584 62.100 0.200 0.000 1.049 65 T CB 1.232 70.250 68.868 0.250 0.000 1.001 65 T HN 0.554 nan 8.240 nan 0.000 0.525 66 E N 0.409 120.672 120.200 0.105 0.000 2.551 66 E HA 0.449 4.799 4.350 -0.000 0.000 0.321 66 E C -0.804 175.507 176.600 -0.482 0.000 0.975 66 E CA -0.684 55.620 56.400 -0.160 0.000 0.784 66 E CB 1.352 30.900 29.700 -0.254 0.000 1.493 66 E HN 0.992 nan 8.360 nan 0.000 0.385 67 A N 2.364 124.965 122.820 -0.365 0.000 2.511 67 A HA 0.624 4.944 4.320 -0.000 0.000 0.242 67 A C 0.057 177.513 177.584 -0.213 0.000 1.069 67 A CA 0.707 52.549 52.037 -0.325 0.000 0.763 67 A CB 0.361 19.341 19.000 -0.032 0.000 1.001 67 A HN 0.639 nan 8.150 nan 0.000 0.498 68 A N 1.957 124.683 122.820 -0.158 0.000 2.472 68 A HA 0.546 4.866 4.320 -0.000 0.000 0.312 68 A C 0.154 177.712 177.584 -0.044 0.000 1.023 68 A CA -0.108 51.871 52.037 -0.097 0.000 0.938 68 A CB -0.412 18.501 19.000 -0.144 0.000 1.176 68 A HN 2.473 nan 8.150 nan 0.000 0.366 69 G N 2.089 110.880 108.800 -0.015 0.000 2.115 69 G HA2 0.352 4.312 3.960 -0.000 0.000 0.244 69 G HA3 0.352 4.312 3.960 -0.000 0.000 0.244 69 G C 1.128 176.029 174.900 0.002 0.000 1.105 69 G CA 0.682 45.783 45.100 0.001 0.000 0.893 69 G HN 1.485 nan 8.290 nan 0.000 0.443 70 S N 3.058 118.762 115.700 0.007 0.000 2.426 70 S HA -0.396 4.074 4.470 -0.000 0.000 0.259 70 S C 2.874 177.490 174.600 0.027 0.000 1.096 70 S CA 2.317 60.527 58.200 0.017 0.000 1.219 70 S CB -0.712 62.485 63.200 -0.005 0.000 1.124 70 S HN 1.153 nan 8.310 nan 0.000 0.436 71 A N 1.652 124.495 122.820 0.040 0.000 1.869 71 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 71 A C 2.439 180.035 177.584 0.020 0.000 1.203 71 A CA 2.543 54.607 52.037 0.044 0.000 0.638 71 A CB -1.471 17.573 19.000 0.073 0.000 0.831 71 A HN 0.680 nan 8.150 nan 0.000 0.450 72 A N -1.713 121.112 122.820 0.009 0.000 1.865 72 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 72 A C 2.336 179.906 177.584 -0.024 0.000 1.191 72 A CA 2.565 54.593 52.037 -0.015 0.000 0.623 72 A CB -1.555 17.430 19.000 -0.026 0.000 0.826 72 A HN 0.451 nan 8.150 nan 0.000 0.444 73 T N 0.171 114.714 114.554 -0.018 0.000 2.685 73 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 73 T C 1.690 176.429 174.700 0.066 0.000 1.034 73 T CA 1.833 63.935 62.100 0.004 0.000 1.149 73 T CB -0.510 68.373 68.868 0.025 0.000 0.860 73 T HN 0.440 nan 8.240 nan 0.000 0.449 74 I N 0.022 120.614 120.570 0.038 0.000 2.439 74 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 74 I C 2.602 178.703 176.117 -0.027 0.000 1.139 74 I CA 0.928 62.239 61.300 0.019 0.000 1.438 74 I CB -0.301 37.709 38.000 0.017 0.000 1.085 74 I HN 0.076 nan 8.210 nan 0.000 0.427 75 R N 0.990 121.476 120.500 -0.023 0.000 2.237 75 R HA -0.115 4.225 4.340 -0.000 0.000 0.219 75 R C 2.070 178.332 176.300 -0.064 0.000 1.080 75 R CA 0.808 56.880 56.100 -0.047 0.000 0.995 75 R CB -0.103 30.180 30.300 -0.028 0.000 0.875 75 R HN 0.386 nan 8.270 nan 0.000 0.462 76 K N -0.010 120.375 120.400 -0.025 0.000 2.097 76 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 76 K C 1.807 178.406 176.600 -0.001 0.000 1.049 76 K CA 1.114 57.403 56.287 0.003 0.000 0.933 76 K CB 0.094 32.612 32.500 0.029 0.000 0.717 76 K HN 0.010 nan 8.250 nan 0.000 0.442 77 V N 0.787 120.651 119.914 -0.083 0.000 3.041 77 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 77 V C 1.742 177.380 176.094 -0.761 0.000 1.105 77 V CA 1.557 63.648 62.300 -0.348 0.000 1.125 77 V CB 0.015 31.615 31.823 -0.372 0.000 0.730 77 V HN 0.360 nan 8.190 nan 0.000 0.479 78 T N -0.960 113.297 114.554 -0.495 0.000 2.990 78 T HA 0.016 4.366 4.350 -0.000 0.000 0.237 78 T C 1.789 176.417 174.700 -0.121 0.000 1.009 78 T CA 0.569 62.429 62.100 -0.400 0.000 1.195 78 T CB 0.034 68.819 68.868 -0.138 0.000 0.885 78 T HN 0.320 nan 8.240 nan 0.000 0.424 79 E N 1.297 121.455 120.200 -0.070 0.000 2.170 79 E HA 0.176 4.526 4.350 -0.000 0.000 0.191 79 E C 2.083 178.669 176.600 -0.022 0.000 0.981 79 E CA 0.497 56.884 56.400 -0.021 0.000 0.830 79 E CB -0.115 29.576 29.700 -0.015 0.000 0.775 79 E HN 0.413 nan 8.360 nan 0.000 0.470 80 L N -0.401 120.798 121.223 -0.041 0.000 2.509 80 L HA 0.161 4.501 4.340 -0.000 0.000 0.222 80 L C 1.678 178.539 176.870 -0.014 0.000 1.123 80 L CA 0.513 55.337 54.840 -0.026 0.000 0.856 80 L CB -0.250 41.787 42.059 -0.036 0.000 0.985 80 L HN 0.225 nan 8.230 nan 0.000 0.456 81 G N 1.251 110.027 108.800 -0.039 0.000 2.322 81 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.264 81 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.264 81 G C 0.666 175.565 174.900 -0.001 0.000 0.992 81 G CA 0.778 45.866 45.100 -0.019 0.000 0.624 81 G HN 0.538 nan 8.290 nan 0.000 0.543 82 R N 0.480 120.999 120.500 0.032 0.000 2.873 82 R HA 0.433 4.773 4.340 -0.000 0.000 0.267 82 R C -0.015 176.308 176.300 0.039 0.000 1.009 82 R CA 0.321 56.469 56.100 0.079 0.000 1.152 82 R CB 0.381 30.782 30.300 0.168 0.000 1.047 82 R HN 0.326 nan 8.270 nan 0.000 0.470 83 K N -0.097 120.306 120.400 0.005 0.000 2.156 83 K HA 0.648 4.968 4.320 -0.000 0.000 0.250 83 K C -0.870 175.560 176.600 -0.283 0.000 0.955 83 K CA -0.808 55.418 56.287 -0.101 0.000 0.855 83 K CB 2.247 34.717 32.500 -0.051 0.000 1.101 83 K HN 0.748 nan 8.250 nan 0.000 0.434 84 A N 1.028 123.593 122.820 -0.424 0.000 2.556 84 A HA 0.366 4.686 4.320 -0.000 0.000 0.294 84 A C -0.664 176.693 177.584 -0.378 0.000 1.091 84 A CA -0.682 50.960 52.037 -0.658 0.000 0.704 84 A CB 1.135 19.411 19.000 -1.207 0.000 1.300 84 A HN 0.746 nan 8.150 nan 0.000 0.406 85 D N -0.487 119.707 120.400 -0.344 0.000 2.338 85 D HA 0.219 4.859 4.640 -0.000 0.000 0.208 85 D C 0.132 176.302 176.300 -0.216 0.000 0.997 85 D CA 1.263 55.125 54.000 -0.231 0.000 0.880 85 D CB 0.714 41.382 40.800 -0.221 0.000 0.980 85 D HN 0.243 nan 8.370 nan 0.000 0.509 86 V N 1.559 121.306 119.914 -0.277 0.000 2.971 86 V HA 0.385 4.505 4.120 -0.000 0.000 0.309 86 V C -0.814 175.174 176.094 -0.177 0.000 1.130 86 V CA -0.809 61.373 62.300 -0.196 0.000 0.964 86 V CB 3.301 35.002 31.823 -0.204 0.000 1.029 86 V HN -0.102 nan 8.190 nan 0.000 0.427 87 I N 2.725 123.237 120.570 -0.097 0.000 2.534 87 I HA 0.777 4.947 4.170 -0.000 0.000 0.288 87 I C -0.117 176.045 176.117 0.075 0.000 1.077 87 I CA -0.416 60.875 61.300 -0.016 0.000 1.051 87 I CB 1.820 39.788 38.000 -0.052 0.000 1.234 87 I HN 0.810 nan 8.210 nan 0.000 0.425 88 A N 4.569 127.496 122.820 0.180 0.000 2.343 88 A HA 0.834 5.153 4.320 -0.000 0.000 0.308 88 A C -0.109 177.638 177.584 0.272 0.000 1.092 88 A CA -0.451 51.761 52.037 0.291 0.000 0.751 88 A CB 1.533 20.741 19.000 0.347 0.000 1.203 88 A HN 0.748 nan 8.150 nan 0.000 0.452 89 T N -1.436 113.246 114.554 0.213 0.000 2.940 89 T HA 0.693 5.043 4.350 -0.000 0.000 0.288 89 T C 0.745 175.296 174.700 -0.248 0.000 1.045 89 T CA 0.067 62.188 62.100 0.035 0.000 1.018 89 T CB 1.757 70.632 68.868 0.012 0.000 1.151 89 T HN 1.334 nan 8.240 nan 0.000 0.529 90 A N -0.120 122.387 122.820 -0.521 0.000 2.238 90 A HA 0.335 4.655 4.320 -0.000 0.000 0.210 90 A C 0.608 177.808 177.584 -0.639 0.000 1.179 90 A CA 0.274 51.528 52.037 -1.304 0.000 0.827 90 A CB -0.386 18.046 19.000 -0.947 0.000 0.856 90 A HN 0.800 nan 8.150 nan 0.000 0.488 91 D N -1.055 119.186 120.400 -0.265 0.000 2.402 91 D HA 0.284 4.924 4.640 -0.000 0.000 0.252 91 D C 0.556 176.819 176.300 -0.062 0.000 1.294 91 D CA -0.759 53.182 54.000 -0.099 0.000 0.948 91 D CB 0.343 41.140 40.800 -0.006 0.000 1.202 91 D HN 0.296 nan 8.370 nan 0.000 0.561 92 Y N 1.958 122.232 120.300 -0.044 0.000 2.315 92 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 92 Y C 1.907 177.802 175.900 -0.010 0.000 1.154 92 Y CA 1.779 59.876 58.100 -0.004 0.000 1.229 92 Y CB -0.931 37.540 38.460 0.019 0.000 0.980 92 Y HN 0.279 nan 8.280 nan 0.000 0.540 93 T N -1.374 112.717 114.554 -0.772 0.000 2.821 93 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 93 T C 1.834 176.370 174.700 -0.274 0.000 1.046 93 T CA 1.305 63.041 62.100 -0.606 0.000 1.139 93 T CB -0.902 67.582 68.868 -0.640 0.000 0.871 93 T HN 0.501 nan 8.240 nan 0.000 0.454 94 L N 0.261 121.384 121.223 -0.166 0.000 2.081 94 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 94 L C 2.749 179.584 176.870 -0.060 0.000 1.080 94 L CA 1.427 56.220 54.840 -0.077 0.000 0.754 94 L CB -0.646 41.410 42.059 -0.006 0.000 0.893 94 L HN 0.299 nan 8.230 nan 0.000 0.433 95 I N -0.651 119.896 120.570 -0.039 0.000 2.091 95 I HA -0.385 3.784 4.170 -0.000 0.000 0.239 95 I C 2.688 178.766 176.117 -0.066 0.000 1.061 95 I CA 1.573 62.883 61.300 0.017 0.000 1.317 95 I CB -0.349 37.701 38.000 0.084 0.000 1.031 95 I HN 0.373 nan 8.210 nan 0.000 0.401 96 Q N 0.846 120.446 119.800 -0.333 0.000 1.985 96 Q HA -0.268 4.072 4.340 -0.000 0.000 0.207 96 Q C 2.090 177.852 176.000 -0.396 0.000 0.996 96 Q CA 1.762 57.045 55.803 -0.868 0.000 0.851 96 Q CB -0.334 27.959 28.738 -0.742 0.000 0.921 96 Q HN 0.446 nan 8.270 nan 0.000 0.418 97 K N -0.277 119.981 120.400 -0.236 0.000 2.520 97 K HA -0.099 4.221 4.320 -0.000 0.000 0.197 97 K C 1.379 177.954 176.600 -0.040 0.000 1.043 97 K CA 0.957 57.171 56.287 -0.122 0.000 0.944 97 K CB 0.069 32.499 32.500 -0.117 0.000 0.770 97 K HN 0.290 nan 8.250 nan 0.000 0.480 98 M N -1.706 117.893 119.600 -0.003 0.000 2.231 98 M HA 0.203 4.683 4.480 -0.000 0.000 0.347 98 M C 1.013 177.412 176.300 0.164 0.000 0.901 98 M CA 0.166 55.507 55.300 0.068 0.000 1.064 98 M CB 0.869 33.496 32.600 0.045 0.000 1.861 98 M HN 0.025 nan 8.290 nan 0.000 0.638 99 M N -1.122 118.617 119.600 0.232 0.000 2.260 99 M HA 0.249 4.729 4.480 -0.000 0.000 0.326 99 M C -0.784 175.751 176.300 0.391 0.000 0.930 99 M CA 0.016 55.522 55.300 0.343 0.000 1.051 99 M CB 1.151 33.930 32.600 0.298 0.000 1.748 99 M HN -0.059 nan 8.290 nan 0.000 0.606 100 Y N 2.537 122.866 120.300 0.049 0.000 2.316 100 Y HA 0.314 4.864 4.550 -0.000 0.000 0.331 100 Y C -1.470 174.434 175.900 0.007 0.000 1.083 100 Y CA -2.325 55.792 58.100 0.028 0.000 1.206 100 Y CB 0.032 38.513 38.460 0.035 0.000 1.195 100 Y HN 0.074 nan 8.280 nan 0.000 0.497 101 P HA 0.145 nan 4.420 nan 0.000 0.290 101 P C 0.659 177.901 177.300 -0.098 0.000 1.447 101 P CA 0.132 63.211 63.100 -0.036 0.000 1.127 101 P CB 0.682 32.364 31.700 -0.029 0.000 1.555 102 E N 0.341 120.464 120.200 -0.127 0.000 2.028 102 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 102 E C 0.676 177.031 176.600 -0.407 0.000 0.988 102 E CA 1.257 57.461 56.400 -0.327 0.000 0.799 102 E CB -0.251 29.145 29.700 -0.507 0.000 0.755 102 E HN 0.094 nan 8.360 nan 0.000 0.447 103 F N -0.145 119.799 119.950 -0.010 0.000 2.727 103 F HA 0.449 4.976 4.527 -0.000 0.000 0.302 103 F C 0.495 176.249 175.800 -0.077 0.000 1.097 103 F CA 0.430 58.412 58.000 -0.031 0.000 1.330 103 F CB 1.010 40.004 39.000 -0.011 0.000 1.084 103 F HN 0.103 nan 8.300 nan 0.000 0.578 104 A N 0.635 123.455 122.820 0.001 0.000 2.456 104 A HA 0.484 4.804 4.320 -0.000 0.000 0.294 104 A C -0.512 176.802 177.584 -0.450 0.000 1.057 104 A CA -0.240 51.693 52.037 -0.173 0.000 0.623 104 A CB 0.229 19.127 19.000 -0.170 0.000 1.338 104 A HN 0.246 nan 8.150 nan 0.000 0.464 105 N N -0.991 117.344 118.700 -0.608 0.000 2.127 105 N HA 0.170 4.910 4.740 -0.000 0.000 0.229 105 N C -0.589 174.668 175.510 -0.421 0.000 1.374 105 N CA 0.015 52.539 53.050 -0.877 0.000 0.763 105 N CB 0.856 39.149 38.487 -0.323 0.000 1.269 105 N HN 1.174 nan 8.380 nan 0.000 0.516 106 W N 0.826 121.978 121.300 -0.246 0.000 3.573 106 W HA 0.512 5.172 4.660 -0.000 0.000 0.306 106 W C -2.054 174.596 176.519 0.218 0.000 1.227 106 W CA -0.602 56.790 57.345 0.079 0.000 1.212 106 W CB 0.783 30.257 29.460 0.023 0.000 1.331 106 W HN -0.291 nan 8.180 nan 0.000 0.524 107 T N 4.002 118.891 114.554 0.558 0.000 2.887 107 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 107 T C -0.505 174.465 174.700 0.450 0.000 1.021 107 T CA -0.674 61.665 62.100 0.397 0.000 1.000 107 T CB 2.329 71.410 68.868 0.356 0.000 1.034 107 T HN 0.365 nan 8.240 nan 0.000 0.467 108 I N 2.753 123.562 120.570 0.399 0.000 2.439 108 I HA 0.318 4.488 4.170 -0.000 0.000 0.285 108 I C -0.730 175.551 176.117 0.272 0.000 1.021 108 I CA -0.921 60.580 61.300 0.334 0.000 1.091 108 I CB 1.766 40.005 38.000 0.398 0.000 1.242 108 I HN 0.430 nan 8.210 nan 0.000 0.439 109 M N 6.666 126.328 119.600 0.103 0.000 2.219 109 M HA 0.168 4.648 4.480 -0.000 0.000 0.353 109 M C 0.309 176.688 176.300 0.133 0.000 1.304 109 M CA 0.504 55.806 55.300 0.005 0.000 1.115 109 M CB 0.038 32.523 32.600 -0.192 0.000 1.664 109 M HN 0.583 nan 8.290 nan 0.000 0.459 110 F N -0.063 119.919 119.950 0.052 0.000 2.915 110 F HA 0.859 5.386 4.527 -0.000 0.000 0.347 110 F C -0.100 175.711 175.800 0.018 0.000 1.104 110 F CA -0.430 57.591 58.000 0.035 0.000 1.126 110 F CB -0.013 39.004 39.000 0.027 0.000 1.145 110 F HN 0.543 nan 8.300 nan 0.000 0.541 111 A N 0.591 123.149 122.820 -0.437 0.000 2.586 111 A HA 0.746 5.065 4.320 -0.000 0.000 0.291 111 A C -1.419 176.023 177.584 -0.238 0.000 1.062 111 A CA -1.010 50.818 52.037 -0.349 0.000 0.666 111 A CB 1.408 20.067 19.000 -0.568 0.000 1.281 111 A HN 0.211 nan 8.150 nan 0.000 0.421 112 K N 0.334 120.626 120.400 -0.181 0.000 2.395 112 K HA 0.741 5.061 4.320 -0.000 0.000 0.245 112 K C -0.891 175.667 176.600 -0.071 0.000 1.017 112 K CA -1.050 55.212 56.287 -0.041 0.000 0.852 112 K CB 1.952 34.450 32.500 -0.004 0.000 1.311 112 K HN 0.628 nan 8.250 nan 0.000 0.452 113 N N 0.441 119.170 118.700 0.048 0.000 3.020 113 N HA 0.169 4.909 4.740 -0.000 0.000 0.248 113 N C -1.949 173.621 175.510 0.100 0.000 1.480 113 N CA -0.501 52.578 53.050 0.048 0.000 0.874 113 N CB 2.461 40.976 38.487 0.046 0.000 1.433 113 N HN 0.555 nan 8.380 nan 0.000 0.530 114 Q N 1.111 120.979 119.800 0.115 0.000 2.372 114 Q HA 0.471 4.811 4.340 -0.000 0.000 0.273 114 Q C -1.197 174.823 176.000 0.033 0.000 1.078 114 Q CA -0.680 55.152 55.803 0.048 0.000 0.806 114 Q CB 1.697 30.430 28.738 -0.009 0.000 1.332 114 Q HN 0.480 nan 8.270 nan 0.000 0.435 115 I N 4.259 124.787 120.570 -0.069 0.000 2.331 115 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 115 I C 0.322 176.335 176.117 -0.174 0.000 0.998 115 I CA -0.240 60.966 61.300 -0.157 0.000 1.267 115 I CB 0.721 38.601 38.000 -0.200 0.000 1.386 115 I HN 0.490 nan 8.210 nan 0.000 0.476 116 V N 5.776 125.561 119.914 -0.216 0.000 3.155 116 V HA 0.650 4.770 4.120 -0.000 0.000 0.313 116 V C -1.150 174.783 176.094 -0.270 0.000 1.162 116 V CA -1.025 61.139 62.300 -0.225 0.000 1.048 116 V CB 2.562 34.212 31.823 -0.288 0.000 1.092 116 V HN 0.445 nan 8.190 nan 0.000 0.447 117 L N 2.876 123.917 121.223 -0.304 0.000 2.277 117 L HA 0.891 5.231 4.340 -0.000 0.000 0.284 117 L C 0.344 177.106 176.870 -0.180 0.000 1.028 117 L CA 0.085 54.638 54.840 -0.479 0.000 0.835 117 L CB 0.166 41.810 42.059 -0.692 0.000 1.215 117 L HN 1.187 nan 8.230 nan 0.000 0.425 118 A N 5.029 127.701 122.820 -0.246 0.000 2.256 118 A HA 0.856 5.176 4.320 -0.000 0.000 0.318 118 A C -1.023 176.928 177.584 0.611 0.000 1.103 118 A CA -0.114 51.980 52.037 0.095 0.000 0.860 118 A CB 0.687 19.379 19.000 -0.513 0.000 1.182 118 A HN 0.856 nan 8.150 nan 0.000 0.501 119 Y N -2.334 118.192 120.300 0.376 0.000 2.925 119 Y HA 0.682 5.232 4.550 -0.000 0.000 0.349 119 Y C -0.695 175.456 175.900 0.418 0.000 1.342 119 Y CA -1.606 56.702 58.100 0.346 0.000 1.093 119 Y CB 0.661 39.230 38.460 0.181 0.000 1.571 119 Y HN 0.629 nan 8.280 nan 0.000 0.438 120 R N 0.618 121.212 120.500 0.156 0.000 2.828 120 R HA 0.384 4.724 4.340 -0.000 0.000 0.264 120 R C 0.304 176.537 176.300 -0.112 0.000 1.022 120 R CA -0.899 55.225 56.100 0.039 0.000 1.021 120 R CB 0.905 31.259 30.300 0.090 0.000 1.163 120 R HN 0.664 nan 8.270 nan 0.000 0.494 121 N N 1.746 120.384 118.700 -0.105 0.000 2.091 121 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 121 N C 0.903 176.404 175.510 -0.014 0.000 1.021 121 N CA 2.063 55.066 53.050 -0.078 0.000 0.862 121 N CB -0.121 38.333 38.487 -0.055 0.000 1.018 121 N HN 0.666 nan 8.380 nan 0.000 0.429 122 D N 0.252 120.644 120.400 -0.013 0.000 2.234 122 D HA -0.028 4.612 4.640 -0.000 0.000 0.205 122 D C 0.269 176.558 176.300 -0.018 0.000 0.962 122 D CA 0.111 54.104 54.000 -0.012 0.000 0.855 122 D CB -0.505 40.281 40.800 -0.023 0.000 0.951 122 D HN -0.139 nan 8.370 nan 0.000 0.500 123 S N 0.828 116.519 115.700 -0.015 0.000 2.631 123 S HA -0.117 4.353 4.470 -0.000 0.000 0.311 123 S C 0.397 174.950 174.600 -0.079 0.000 1.254 123 S CA -0.095 58.053 58.200 -0.087 0.000 1.039 123 S CB 0.226 63.326 63.200 -0.168 0.000 0.753 123 S HN 0.219 nan 8.310 nan 0.000 0.494 124 R N 2.101 122.505 120.500 -0.159 0.000 2.549 124 R HA -0.067 4.273 4.340 -0.000 0.000 0.336 124 R C -0.386 175.869 176.300 -0.076 0.000 0.891 124 R CA 0.507 56.434 56.100 -0.288 0.000 1.102 124 R CB -0.585 29.553 30.300 -0.270 0.000 0.899 124 R HN 0.744 nan 8.270 nan 0.000 0.407 125 Y N -0.884 119.503 120.300 0.146 0.000 4.366 125 Y HA -0.295 4.255 4.550 -0.000 0.000 0.236 125 Y C 1.336 177.378 175.900 0.237 0.000 1.142 125 Y CA 0.370 58.567 58.100 0.163 0.000 2.024 125 Y CB -2.323 36.222 38.460 0.143 0.000 1.621 125 Y HN 0.789 nan 8.280 nan 0.000 0.694 126 A N -0.821 122.223 122.820 0.372 0.000 2.234 126 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 126 A C 1.662 179.478 177.584 0.387 0.000 1.167 126 A CA 2.036 54.392 52.037 0.531 0.000 0.698 126 A CB -0.333 18.922 19.000 0.426 0.000 0.779 126 A HN 0.611 nan 8.150 nan 0.000 0.475 127 D N -0.220 120.337 120.400 0.263 0.000 2.232 127 D HA -0.062 4.577 4.640 -0.000 0.000 0.220 127 D C 2.041 178.436 176.300 0.157 0.000 0.982 127 D CA 1.307 55.416 54.000 0.182 0.000 0.892 127 D CB -0.447 40.437 40.800 0.139 0.000 1.040 127 D HN 0.763 nan 8.370 nan 0.000 0.463 128 E N 0.787 121.079 120.200 0.154 0.000 2.338 128 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 128 E C 0.802 177.436 176.600 0.056 0.000 1.007 128 E CA 0.143 56.595 56.400 0.088 0.000 0.849 128 E CB 0.028 29.762 29.700 0.057 0.000 0.774 128 E HN 0.293 nan 8.360 nan 0.000 0.506 129 I N 2.490 123.114 120.570 0.090 0.000 2.754 129 I HA 0.002 4.172 4.170 -0.000 0.000 0.285 129 I C -0.052 176.078 176.117 0.021 0.000 1.166 129 I CA 0.267 61.572 61.300 0.007 0.000 1.417 129 I CB 0.286 38.242 38.000 -0.073 0.000 1.382 129 I HN 0.347 nan 8.210 nan 0.000 0.588 130 N N 1.801 120.504 118.700 0.004 0.000 3.339 130 N HA 0.050 4.790 4.740 -0.000 0.000 0.275 130 N C -0.182 175.396 175.510 0.114 0.000 1.514 130 N CA -0.364 52.715 53.050 0.047 0.000 0.879 130 N CB 0.838 39.354 38.487 0.048 0.000 1.557 130 N HN 0.422 nan 8.380 nan 0.000 0.524 131 S N -1.223 114.561 115.700 0.139 0.000 2.584 131 S HA -0.108 4.361 4.470 -0.000 0.000 0.240 131 S C 1.085 175.916 174.600 0.384 0.000 0.975 131 S CA 1.067 59.416 58.200 0.247 0.000 0.949 131 S CB -0.230 63.071 63.200 0.168 0.000 0.761 131 S HN 0.540 nan 8.310 nan 0.000 0.536 132 Q N 1.245 121.176 119.800 0.219 0.000 2.369 132 Q HA 0.231 4.571 4.340 -0.000 0.000 0.254 132 Q C 1.630 177.509 176.000 -0.202 0.000 0.858 132 Q CA 0.675 56.558 55.803 0.132 0.000 0.961 132 Q CB 0.196 28.992 28.738 0.097 0.000 1.119 132 Q HN 0.728 nan 8.270 nan 0.000 0.538 133 N N -0.292 118.276 118.700 -0.220 0.000 2.282 133 N HA -0.086 4.653 4.740 -0.000 0.000 0.185 133 N C 1.492 176.694 175.510 -0.514 0.000 1.099 133 N CA 0.279 53.055 53.050 -0.456 0.000 0.878 133 N CB -0.608 37.713 38.487 -0.276 0.000 0.993 133 N HN 0.378 nan 8.380 nan 0.000 0.481 134 W N 2.735 123.831 121.300 -0.340 0.000 2.280 134 W HA -0.368 4.292 4.660 -0.000 0.000 0.332 134 W C 1.652 177.974 176.519 -0.329 0.000 1.300 134 W CA 1.589 58.724 57.345 -0.350 0.000 1.274 134 W CB -1.708 27.591 29.460 -0.269 0.000 1.141 134 W HN 0.166 nan 8.180 nan 0.000 0.474 135 Y N 1.052 120.495 120.300 -1.429 0.000 2.403 135 Y HA -0.043 4.507 4.550 -0.000 0.000 0.291 135 Y C 2.213 177.728 175.900 -0.642 0.000 1.143 135 Y CA 1.718 59.017 58.100 -1.336 0.000 1.257 135 Y CB -1.126 36.171 38.460 -1.939 0.000 0.984 135 Y HN -0.048 nan 8.280 nan 0.000 0.550 136 E N 0.838 120.493 120.200 -0.909 0.000 2.060 136 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 136 E C 2.281 178.683 176.600 -0.329 0.000 0.974 136 E CA 0.748 56.801 56.400 -0.578 0.000 0.808 136 E CB -0.134 29.180 29.700 -0.644 0.000 0.768 136 E HN 0.424 nan 8.360 nan 0.000 0.453 137 I N 1.756 122.135 120.570 -0.318 0.000 2.087 137 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 137 I C 2.557 178.638 176.117 -0.061 0.000 1.054 137 I CA 1.261 62.446 61.300 -0.192 0.000 1.311 137 I CB -1.477 36.418 38.000 -0.175 0.000 1.024 137 I HN 0.130 nan 8.210 nan 0.000 0.402 138 L N 0.076 121.245 121.223 -0.089 0.000 2.263 138 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 138 L C 2.421 179.354 176.870 0.105 0.000 1.111 138 L CA 1.244 56.100 54.840 0.027 0.000 0.773 138 L CB -0.688 41.255 42.059 -0.194 0.000 0.906 138 L HN 0.345 nan 8.230 nan 0.000 0.439 139 K N 0.087 120.489 120.400 0.003 0.000 2.155 139 K HA -0.019 4.301 4.320 -0.000 0.000 0.203 139 K C 0.635 177.271 176.600 0.060 0.000 1.052 139 K CA 0.158 56.466 56.287 0.034 0.000 0.948 139 K CB 0.013 32.494 32.500 -0.033 0.000 0.728 139 K HN 0.290 nan 8.250 nan 0.000 0.448 140 R N 2.155 122.678 120.500 0.038 0.000 2.494 140 R HA -0.060 4.280 4.340 -0.000 0.000 0.291 140 R C -1.648 174.725 176.300 0.122 0.000 0.953 140 R CA -0.658 55.478 56.100 0.060 0.000 1.098 140 R CB -0.017 30.318 30.300 0.057 0.000 0.911 140 R HN 0.128 nan 8.270 nan 0.000 0.407 141 P HA -0.217 nan 4.420 nan 0.000 0.219 141 P C 0.224 177.586 177.300 0.103 0.000 1.146 141 P CA 1.499 64.653 63.100 0.090 0.000 0.808 141 P CB 0.149 31.887 31.700 0.063 0.000 0.779 142 D N -0.488 119.990 120.400 0.131 0.000 2.340 142 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 142 D C 0.506 176.897 176.300 0.152 0.000 1.039 142 D CA 0.046 54.121 54.000 0.126 0.000 0.866 142 D CB -0.225 40.656 40.800 0.135 0.000 0.913 142 D HN 0.060 nan 8.370 nan 0.000 0.523 143 V N 1.016 121.058 119.914 0.213 0.000 2.481 143 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 143 V C 0.349 176.591 176.094 0.247 0.000 1.042 143 V CA -0.827 61.632 62.300 0.265 0.000 0.928 143 V CB 1.498 33.556 31.823 0.392 0.000 0.986 143 V HN -0.018 nan 8.190 nan 0.000 0.462 144 R N 4.285 124.906 120.500 0.202 0.000 2.494 144 R HA 0.731 5.071 4.340 -0.000 0.000 0.305 144 R C -1.131 175.306 176.300 0.228 0.000 0.959 144 R CA -0.375 55.797 56.100 0.118 0.000 0.864 144 R CB 1.948 32.256 30.300 0.012 0.000 1.159 144 R HN 0.734 nan 8.270 nan 0.000 0.446 145 F N -1.089 118.959 119.950 0.164 0.000 2.613 145 F HA 0.900 5.427 4.527 -0.000 0.000 0.314 145 F C -0.397 175.513 175.800 0.183 0.000 1.075 145 F CA -1.149 56.977 58.000 0.211 0.000 0.945 145 F CB 1.774 40.940 39.000 0.278 0.000 1.310 145 F HN 0.552 nan 8.300 nan 0.000 0.467 146 G N 0.573 109.581 108.800 0.347 0.000 2.680 146 G HA2 0.777 4.737 3.960 -0.000 0.000 0.290 146 G HA3 0.777 4.737 3.960 -0.000 0.000 0.290 146 G C -2.167 173.020 174.900 0.478 0.000 1.355 146 G CA -0.997 44.188 45.100 0.143 0.000 0.903 146 G HN 1.162 nan 8.290 nan 0.000 0.474 147 F N -0.765 119.325 119.950 0.233 0.000 2.650 147 F HA 0.699 5.226 4.527 -0.000 0.000 0.310 147 F C 0.121 175.970 175.800 0.081 0.000 1.112 147 F CA -1.284 56.844 58.000 0.213 0.000 0.986 147 F CB 0.692 39.854 39.000 0.271 0.000 1.285 147 F HN 0.724 nan 8.300 nan 0.000 0.440 148 S N 0.814 116.652 115.700 0.229 0.000 2.598 148 S HA 0.128 4.598 4.470 -0.000 0.000 0.256 148 S C -0.226 174.478 174.600 0.174 0.000 1.350 148 S CA -0.364 57.896 58.200 0.101 0.000 0.984 148 S CB 0.374 63.598 63.200 0.041 0.000 0.930 148 S HN 0.946 nan 8.310 nan 0.000 0.577 149 N N 0.952 119.701 118.700 0.081 0.000 2.408 149 N HA 0.304 5.044 4.740 -0.000 0.000 0.257 149 N C -1.994 173.583 175.510 0.112 0.000 1.064 149 N CA -1.921 51.189 53.050 0.099 0.000 0.952 149 N CB 0.978 39.489 38.487 0.041 0.000 1.093 149 N HN 0.242 nan 8.380 nan 0.000 0.490 150 P HA -0.188 nan 4.420 nan 0.000 0.216 150 P C 0.541 177.969 177.300 0.213 0.000 1.153 150 P CA 1.153 64.382 63.100 0.214 0.000 0.858 150 P CB 0.187 32.006 31.700 0.197 0.000 0.789 151 N N -0.895 117.878 118.700 0.123 0.000 2.364 151 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 151 N C 0.971 176.530 175.510 0.081 0.000 1.022 151 N CA 1.202 54.304 53.050 0.088 0.000 0.883 151 N CB -0.364 38.152 38.487 0.049 0.000 0.965 151 N HN 0.254 nan 8.380 nan 0.000 0.438 152 D N -0.317 120.125 120.400 0.070 0.000 2.490 152 D HA 0.015 4.655 4.640 -0.000 0.000 0.244 152 D C 0.043 176.364 176.300 0.036 0.000 0.979 152 D CA 0.566 54.592 54.000 0.042 0.000 0.924 152 D CB 0.150 40.960 40.800 0.017 0.000 1.075 152 D HN 0.093 nan 8.370 nan 0.000 0.488 153 D N -0.642 119.765 120.400 0.011 0.000 2.362 153 D HA 0.245 4.885 4.640 -0.000 0.000 0.247 153 D C -1.980 174.156 176.300 -0.273 0.000 1.050 153 D CA -2.293 51.670 54.000 -0.062 0.000 0.839 153 D CB 2.783 43.558 40.800 -0.042 0.000 1.283 153 D HN -0.294 nan 8.370 nan 0.000 0.477 154 P HA -0.102 nan 4.420 nan 0.000 0.216 154 P C 1.446 178.204 177.300 -0.903 0.000 1.153 154 P CA 0.677 63.111 63.100 -1.109 0.000 0.848 154 P CB 0.140 31.563 31.700 -0.462 0.000 0.787 155 C N -0.579 118.481 119.300 -0.400 0.000 2.403 155 C HA -0.068 4.392 4.460 -0.000 0.000 0.282 155 C C 2.776 177.552 174.990 -0.358 0.000 1.297 155 C CA 1.619 60.354 59.018 -0.473 0.000 1.785 155 C CB -1.988 25.395 27.740 -0.594 0.000 1.963 155 C HN 0.259 nan 8.230 nan 0.000 0.507 156 G N -0.211 108.419 108.800 -0.282 0.000 2.453 156 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 156 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 156 G C 1.273 176.128 174.900 -0.076 0.000 1.201 156 G CA 1.228 46.280 45.100 -0.079 0.000 0.784 156 G HN 0.737 nan 8.290 nan 0.000 0.545 157 Y N 0.226 120.503 120.300 -0.039 0.000 2.439 157 Y HA 0.271 4.821 4.550 -0.000 0.000 0.292 157 Y C 2.685 178.525 175.900 -0.100 0.000 1.130 157 Y CA 0.505 58.565 58.100 -0.068 0.000 1.254 157 Y CB -0.473 37.959 38.460 -0.048 0.000 1.000 157 Y HN 0.025 nan 8.280 nan 0.000 0.554 158 R N 0.546 120.973 120.500 -0.122 0.000 2.115 158 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 158 R C 2.300 178.475 176.300 -0.209 0.000 1.111 158 R CA 1.322 57.349 56.100 -0.121 0.000 0.976 158 R CB -0.275 29.897 30.300 -0.214 0.000 0.870 158 R HN 0.340 nan 8.270 nan 0.000 0.445 159 S N 1.178 116.713 115.700 -0.276 0.000 2.348 159 S HA -0.077 4.393 4.470 -0.000 0.000 0.221 159 S C 1.953 176.256 174.600 -0.494 0.000 1.033 159 S CA 1.021 58.954 58.200 -0.446 0.000 1.010 159 S CB -0.183 62.789 63.200 -0.381 0.000 0.891 159 S HN 0.205 nan 8.310 nan 0.000 0.442 160 L N 0.738 121.762 121.223 -0.333 0.000 2.083 160 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 160 L C 2.553 179.420 176.870 -0.005 0.000 1.083 160 L CA 1.103 55.856 54.840 -0.145 0.000 0.752 160 L CB -0.534 41.482 42.059 -0.071 0.000 0.899 160 L HN 0.345 nan 8.230 nan 0.000 0.433 161 M N -0.500 119.094 119.600 -0.010 0.000 2.065 161 M HA -0.228 4.252 4.480 -0.000 0.000 0.259 161 M C 2.565 178.783 176.300 -0.137 0.000 1.069 161 M CA 2.100 57.390 55.300 -0.016 0.000 1.110 161 M CB -0.498 32.098 32.600 -0.006 0.000 1.328 161 M HN 0.324 nan 8.290 nan 0.000 0.405 162 A N 0.375 123.082 122.820 -0.187 0.000 1.940 162 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 162 A C 2.031 179.558 177.584 -0.095 0.000 1.176 162 A CA 1.663 53.587 52.037 -0.188 0.000 0.631 162 A CB -1.040 17.802 19.000 -0.263 0.000 0.814 162 A HN 0.517 nan 8.150 nan 0.000 0.446 163 I N -1.048 119.453 120.570 -0.114 0.000 2.315 163 I HA -0.234 3.935 4.170 -0.000 0.000 0.248 163 I C 2.710 178.872 176.117 0.076 0.000 1.117 163 I CA 1.649 63.005 61.300 0.093 0.000 1.404 163 I CB -0.209 37.874 38.000 0.140 0.000 1.071 163 I HN 0.408 nan 8.210 nan 0.000 0.419 164 Q N 1.422 121.142 119.800 -0.133 0.000 2.096 164 Q HA -0.084 4.256 4.340 -0.000 0.000 0.197 164 Q C 2.100 177.862 176.000 -0.397 0.000 0.964 164 Q CA 1.591 57.120 55.803 -0.457 0.000 0.838 164 Q CB -0.377 27.728 28.738 -1.056 0.000 0.906 164 Q HN 0.459 nan 8.270 nan 0.000 0.444 165 L N 0.063 121.123 121.223 -0.273 0.000 2.261 165 L HA -0.133 4.207 4.340 -0.000 0.000 0.216 165 L C 2.204 179.053 176.870 -0.035 0.000 1.114 165 L CA 0.892 55.637 54.840 -0.157 0.000 0.777 165 L CB -0.598 41.415 42.059 -0.077 0.000 0.910 165 L HN 0.313 nan 8.230 nan 0.000 0.440 166 A N -0.467 122.377 122.820 0.041 0.000 1.968 166 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 166 A C 2.160 179.827 177.584 0.138 0.000 1.169 166 A CA 1.141 53.316 52.037 0.230 0.000 0.638 166 A CB -0.286 18.934 19.000 0.367 0.000 0.812 166 A HN 0.399 nan 8.150 nan 0.000 0.446 167 E N -0.225 119.943 120.200 -0.054 0.000 2.118 167 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 167 E C 1.725 178.285 176.600 -0.068 0.000 0.992 167 E CA 1.196 57.529 56.400 -0.111 0.000 0.804 167 E CB -0.216 29.360 29.700 -0.206 0.000 0.741 167 E HN 0.660 nan 8.360 nan 0.000 0.458 168 L N -0.672 120.509 121.223 -0.071 0.000 2.341 168 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 168 L C 2.204 179.078 176.870 0.006 0.000 1.115 168 L CA 0.435 55.259 54.840 -0.027 0.000 0.820 168 L CB -0.170 41.876 42.059 -0.022 0.000 0.944 168 L HN 0.161 nan 8.230 nan 0.000 0.452 169 Y N -0.651 119.579 120.300 -0.116 0.000 2.420 169 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 169 Y C 1.580 177.288 175.900 -0.320 0.000 1.119 169 Y CA 1.151 59.111 58.100 -0.234 0.000 1.229 169 Y CB 0.171 38.413 38.460 -0.364 0.000 1.026 169 Y HN 0.052 nan 8.280 nan 0.000 0.554 170 Y N -0.142 120.128 120.300 -0.050 0.000 2.467 170 Y HA 0.192 4.742 4.550 -0.000 0.000 0.250 170 Y C 0.767 176.590 175.900 -0.129 0.000 1.155 170 Y CA -0.071 57.959 58.100 -0.116 0.000 1.249 170 Y CB -0.296 38.090 38.460 -0.124 0.000 1.146 170 Y HN 0.082 nan 8.280 nan 0.000 0.524 171 N N 1.949 120.643 118.700 -0.010 0.000 2.714 171 N HA -0.232 4.508 4.740 -0.000 0.000 0.253 171 N C -1.335 174.171 175.510 -0.007 0.000 1.024 171 N CA 0.899 53.937 53.050 -0.021 0.000 0.726 171 N CB -0.891 37.574 38.487 -0.037 0.000 0.908 171 N HN 0.350 nan 8.380 nan 0.000 0.542 172 D N -0.189 120.195 120.400 -0.028 0.000 2.378 172 D HA 0.258 4.898 4.640 -0.000 0.000 0.265 172 D C -2.194 174.068 176.300 -0.063 0.000 1.229 172 D CA -1.640 52.328 54.000 -0.053 0.000 0.914 172 D CB 1.073 41.797 40.800 -0.126 0.000 1.140 172 D HN 0.158 nan 8.370 nan 0.000 0.516 173 P HA -0.067 nan 4.420 nan 0.000 0.261 173 P C 0.918 178.224 177.300 0.010 0.000 1.297 173 P CA 0.631 63.728 63.100 -0.005 0.000 0.757 173 P CB -0.122 31.595 31.700 0.030 0.000 1.149 174 T N -4.661 109.886 114.554 -0.013 0.000 2.999 174 T HA 0.097 4.447 4.350 -0.000 0.000 0.247 174 T C 1.851 176.550 174.700 -0.001 0.000 1.012 174 T CA -0.032 62.072 62.100 0.007 0.000 1.048 174 T CB -0.846 68.024 68.868 0.004 0.000 1.020 174 T HN -0.077 nan 8.240 nan 0.000 0.478 175 I N 0.967 121.493 120.570 -0.073 0.000 2.132 175 I HA -0.252 3.917 4.170 -0.000 0.000 0.238 175 I C 2.221 178.348 176.117 0.017 0.000 1.012 175 I CA 2.377 63.613 61.300 -0.106 0.000 1.288 175 I CB -0.711 37.105 38.000 -0.305 0.000 0.997 175 I HN 0.187 nan 8.210 nan 0.000 0.402 176 F N 1.636 121.541 119.950 -0.075 0.000 2.269 176 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 176 F C 2.146 177.970 175.800 0.040 0.000 1.082 176 F CA 1.589 59.585 58.000 -0.006 0.000 1.360 176 F CB -0.318 38.689 39.000 0.011 0.000 1.041 176 F HN 0.144 nan 8.300 nan 0.000 0.512 177 D N -0.089 120.367 120.400 0.093 0.000 2.120 177 D HA -0.127 4.513 4.640 -0.000 0.000 0.202 177 D C 2.046 178.333 176.300 -0.020 0.000 0.972 177 D CA 1.047 55.068 54.000 0.034 0.000 0.837 177 D CB -0.306 40.543 40.800 0.081 0.000 0.989 177 D HN 0.337 nan 8.370 nan 0.000 0.469 178 E N 0.587 120.787 120.200 0.001 0.000 2.150 178 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 178 E C 2.292 178.911 176.600 0.033 0.000 0.985 178 E CA 0.391 56.799 56.400 0.014 0.000 0.814 178 E CB 0.079 29.790 29.700 0.017 0.000 0.752 178 E HN 0.367 nan 8.360 nan 0.000 0.466 179 L N -0.427 120.806 121.223 0.017 0.000 2.513 179 L HA 0.063 4.403 4.340 -0.000 0.000 0.222 179 L C 1.847 178.803 176.870 0.144 0.000 1.096 179 L CA 0.145 55.064 54.840 0.132 0.000 0.857 179 L CB 0.493 42.609 42.059 0.096 0.000 1.026 179 L HN -0.078 nan 8.230 nan 0.000 0.469 180 V N -1.255 118.563 119.914 -0.159 0.000 3.177 180 V HA 0.195 4.315 4.120 -0.000 0.000 0.219 180 V C 2.253 178.216 176.094 -0.218 0.000 1.344 180 V CA 0.959 63.111 62.300 -0.246 0.000 1.324 180 V CB 0.362 31.717 31.823 -0.780 0.000 1.165 180 V HN 0.179 nan 8.190 nan 0.000 0.510 181 A N 0.306 122.947 122.820 -0.298 0.000 1.908 181 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 181 A C 1.866 179.426 177.584 -0.040 0.000 1.181 181 A CA 1.923 53.893 52.037 -0.112 0.000 0.627 181 A CB -0.437 18.542 19.000 -0.035 0.000 0.818 181 A HN 0.534 nan 8.150 nan 0.000 0.445 182 K N -0.467 119.914 120.400 -0.030 0.000 2.591 182 K HA 0.077 4.397 4.320 -0.000 0.000 0.197 182 K C -0.220 176.384 176.600 0.007 0.000 1.026 182 K CA 0.627 56.914 56.287 0.000 0.000 1.127 182 K CB -0.203 32.304 32.500 0.012 0.000 0.871 182 K HN 0.617 nan 8.250 nan 0.000 0.507 183 N N -0.230 118.470 118.700 0.001 0.000 2.193 183 N HA -0.010 4.730 4.740 -0.000 0.000 0.236 183 N C -1.404 174.106 175.510 -0.000 0.000 1.347 183 N CA -0.253 52.799 53.050 0.004 0.000 0.812 183 N CB 1.281 39.781 38.487 0.021 0.000 1.297 183 N HN 0.077 nan 8.380 nan 0.000 0.499 184 S N -0.666 115.033 115.700 -0.001 0.000 2.645 184 S HA 0.108 4.578 4.470 -0.000 0.000 0.268 184 S C -1.076 173.528 174.600 0.008 0.000 1.110 184 S CA -1.021 57.184 58.200 0.009 0.000 0.823 184 S CB 0.151 63.377 63.200 0.043 0.000 1.091 184 S HN 0.274 nan 8.310 nan 0.000 0.466 185 N N 0.111 118.819 118.700 0.015 0.000 2.313 185 N HA 0.267 5.007 4.740 -0.000 0.000 0.207 185 N C -0.255 175.269 175.510 0.024 0.000 1.141 185 N CA -0.451 52.609 53.050 0.017 0.000 0.830 185 N CB -0.267 38.228 38.487 0.013 0.000 1.008 185 N HN 0.467 nan 8.380 nan 0.000 0.481 186 L N 0.984 122.223 121.223 0.026 0.000 2.290 186 L HA 0.419 4.759 4.340 -0.000 0.000 0.284 186 L C 0.216 177.124 176.870 0.063 0.000 1.078 186 L CA -0.605 54.256 54.840 0.035 0.000 0.815 186 L CB 1.013 43.105 42.059 0.054 0.000 1.162 186 L HN 0.247 nan 8.230 nan 0.000 0.435 187 R N 2.950 123.508 120.500 0.098 0.000 2.584 187 R HA 0.466 4.806 4.340 -0.000 0.000 0.276 187 R C -1.747 174.677 176.300 0.207 0.000 1.046 187 R CA -0.519 55.712 56.100 0.219 0.000 0.906 187 R CB 1.611 31.998 30.300 0.146 0.000 1.215 187 R HN 0.394 nan 8.270 nan 0.000 0.449 188 F N 1.685 121.820 119.950 0.308 0.000 2.404 188 F HA 0.453 4.980 4.527 -0.000 0.000 0.339 188 F C -0.107 175.782 175.800 0.147 0.000 1.105 188 F CA -0.372 57.679 58.000 0.084 0.000 1.087 188 F CB 2.243 41.080 39.000 -0.272 0.000 1.143 188 F HN 0.375 nan 8.300 nan 0.000 0.491 189 S N 2.896 118.845 115.700 0.415 0.000 2.647 189 S HA 0.164 4.634 4.470 -0.000 0.000 0.300 189 S C -0.715 173.943 174.600 0.097 0.000 1.129 189 S CA -0.822 57.519 58.200 0.235 0.000 1.029 189 S CB 1.585 64.869 63.200 0.140 0.000 1.007 189 S HN 0.673 nan 8.310 nan 0.000 0.484 190 E N 1.908 122.076 120.200 -0.053 0.000 2.392 190 E HA 0.210 4.560 4.350 -0.000 0.000 0.259 190 E C -1.116 175.318 176.600 -0.277 0.000 1.108 190 E CA -0.102 55.998 56.400 -0.500 0.000 0.916 190 E CB 0.596 29.889 29.700 -0.679 0.000 0.989 190 E HN 0.472 nan 8.360 nan 0.000 0.432 191 D N 2.699 122.907 120.400 -0.320 0.000 2.419 191 D HA 0.074 4.714 4.640 -0.000 0.000 0.219 191 D C -1.307 174.884 176.300 -0.182 0.000 1.349 191 D CA -0.369 53.522 54.000 -0.180 0.000 0.964 191 D CB 0.109 40.840 40.800 -0.114 0.000 1.463 191 D HN 0.608 nan 8.370 nan 0.000 0.573 192 N N 2.695 121.306 118.700 -0.149 0.000 2.696 192 N HA -0.189 4.551 4.740 -0.000 0.000 0.256 192 N C 1.032 176.459 175.510 -0.139 0.000 1.031 192 N CA 1.541 54.521 53.050 -0.117 0.000 0.730 192 N CB -1.236 37.202 38.487 -0.082 0.000 0.894 192 N HN 0.937 nan 8.380 nan 0.000 0.544 193 G N -2.175 106.511 108.800 -0.190 0.000 2.212 193 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.266 193 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.266 193 G C 0.253 175.011 174.900 -0.237 0.000 0.978 193 G CA 0.802 45.799 45.100 -0.172 0.000 0.632 193 G HN 0.626 nan 8.290 nan 0.000 0.537 194 S N -1.099 114.402 115.700 -0.331 0.000 2.747 194 S HA 0.873 5.343 4.470 -0.000 0.000 0.300 194 S C -0.815 173.428 174.600 -0.594 0.000 1.121 194 S CA -0.478 57.553 58.200 -0.281 0.000 0.995 194 S CB 1.448 64.569 63.200 -0.131 0.000 1.113 194 S HN 0.370 nan 8.310 nan 0.000 0.547 195 Y N -0.560 119.646 120.300 -0.156 0.000 2.553 195 Y HA 0.687 5.237 4.550 -0.000 0.000 0.347 195 Y C -0.528 175.333 175.900 -0.064 0.000 1.019 195 Y CA -0.821 57.158 58.100 -0.203 0.000 1.032 195 Y CB 1.721 39.848 38.460 -0.554 0.000 1.284 195 Y HN 0.327 nan 8.280 nan 0.000 0.466 196 V N 3.263 123.377 119.914 0.334 0.000 3.012 196 V HA 0.464 4.584 4.120 -0.000 0.000 0.307 196 V C -1.384 174.989 176.094 0.464 0.000 1.166 196 V CA -0.941 61.597 62.300 0.397 0.000 0.974 196 V CB 2.770 34.685 31.823 0.152 0.000 1.040 196 V HN 0.651 nan 8.190 nan 0.000 0.428 197 L N 4.011 125.296 121.223 0.104 0.000 2.376 197 L HA 0.656 4.996 4.340 -0.000 0.000 0.275 197 L C -0.605 176.180 176.870 -0.142 0.000 0.987 197 L CA -0.676 53.989 54.840 -0.291 0.000 0.828 197 L CB 1.451 42.855 42.059 -1.092 0.000 1.249 197 L HN 0.563 nan 8.230 nan 0.000 0.409 198 R N 5.453 125.910 120.500 -0.073 0.000 2.216 198 R HA 0.382 4.722 4.340 -0.000 0.000 0.332 198 R C -0.449 175.821 176.300 -0.050 0.000 1.056 198 R CA -0.533 55.541 56.100 -0.044 0.000 0.901 198 R CB 1.061 31.353 30.300 -0.014 0.000 1.039 198 R HN 0.567 nan 8.270 nan 0.000 0.456 199 M N 4.800 124.372 119.600 -0.047 0.000 2.180 199 M HA 0.305 4.785 4.480 -0.000 0.000 0.358 199 M C -1.864 174.430 176.300 -0.010 0.000 1.233 199 M CA -2.485 52.799 55.300 -0.027 0.000 1.114 199 M CB 0.766 33.355 32.600 -0.019 0.000 1.594 199 M HN 0.175 nan 8.290 nan 0.000 0.467 200 P HA 0.156 nan 4.420 nan 0.000 0.277 200 P C -0.599 176.704 177.300 0.004 0.000 1.276 200 P CA -0.365 62.736 63.100 0.003 0.000 0.788 200 P CB 0.450 32.154 31.700 0.007 0.000 1.114 201 S N -0.201 115.501 115.700 0.004 0.000 2.528 201 S HA 0.041 4.511 4.470 -0.000 0.000 0.277 201 S C 1.454 176.057 174.600 0.005 0.000 1.297 201 S CA -0.023 58.180 58.200 0.004 0.000 1.052 201 S CB 0.034 63.235 63.200 0.002 0.000 0.917 201 S HN 0.539 nan 8.310 nan 0.000 0.492 202 S N 2.796 118.501 115.700 0.007 0.000 2.443 202 S HA -0.308 4.162 4.470 -0.000 0.000 0.246 202 S C 1.209 175.809 174.600 0.000 0.000 1.058 202 S CA 1.751 59.956 58.200 0.007 0.000 1.028 202 S CB -0.470 62.734 63.200 0.006 0.000 0.821 202 S HN 0.820 nan 8.310 nan 0.000 0.484 203 E N 0.375 120.574 120.200 -0.001 0.000 2.170 203 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 203 E C 2.067 178.665 176.600 -0.004 0.000 0.981 203 E CA 0.214 56.611 56.400 -0.005 0.000 0.830 203 E CB 0.029 29.726 29.700 -0.005 0.000 0.775 203 E HN 0.339 nan 8.360 nan 0.000 0.470 204 R N 0.610 121.110 120.500 -0.001 0.000 2.307 204 R HA 0.084 4.424 4.340 -0.000 0.000 0.199 204 R C 0.552 176.853 176.300 0.001 0.000 1.000 204 R CA 0.271 56.371 56.100 -0.000 0.000 1.023 204 R CB -0.348 29.953 30.300 0.002 0.000 0.908 204 R HN 0.220 nan 8.270 nan 0.000 0.473 205 I N 2.563 123.134 120.570 0.001 0.000 2.517 205 I HA -0.032 4.138 4.170 -0.000 0.000 0.285 205 I C 0.232 176.345 176.117 -0.007 0.000 1.106 205 I CA 0.560 61.862 61.300 0.004 0.000 1.402 205 I CB 0.372 38.377 38.000 0.008 0.000 1.399 205 I HN -0.105 nan 8.210 nan 0.000 0.535 206 E N 7.214 127.411 120.200 -0.004 0.000 2.183 206 E HA 0.617 4.967 4.350 -0.000 0.000 0.271 206 E C -0.971 175.618 176.600 -0.018 0.000 0.919 206 E CA -0.797 55.595 56.400 -0.013 0.000 0.781 206 E CB 2.518 32.213 29.700 -0.008 0.000 1.140 206 E HN 0.319 nan 8.360 nan 0.000 0.402 207 I N 1.586 122.134 120.570 -0.037 0.000 2.619 207 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 207 I C -0.237 175.845 176.117 -0.058 0.000 1.100 207 I CA -0.866 60.400 61.300 -0.056 0.000 1.043 207 I CB 1.550 39.486 38.000 -0.107 0.000 1.239 207 I HN 0.579 nan 8.210 nan 0.000 0.420 208 N N 5.366 124.033 118.700 -0.054 0.000 2.400 208 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 208 N C 0.844 176.308 175.510 -0.075 0.000 1.208 208 N CA -0.290 52.731 53.050 -0.049 0.000 0.951 208 N CB 0.675 39.141 38.487 -0.034 0.000 1.227 208 N HN 0.310 nan 8.380 nan 0.000 0.488 209 K N 1.568 121.928 120.400 -0.068 0.000 2.442 209 K HA -0.059 4.261 4.320 -0.000 0.000 0.198 209 K C 1.058 177.613 176.600 -0.074 0.000 1.044 209 K CA 0.564 56.804 56.287 -0.079 0.000 0.948 209 K CB 0.015 32.478 32.500 -0.061 0.000 0.762 209 K HN 0.490 nan 8.250 nan 0.000 0.472 210 S N 0.535 116.202 115.700 -0.056 0.000 2.470 210 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 210 S C 1.586 176.157 174.600 -0.048 0.000 1.006 210 S CA 0.722 58.898 58.200 -0.040 0.000 0.934 210 S CB 0.263 63.452 63.200 -0.018 0.000 0.778 210 S HN 0.201 nan 8.310 nan 0.000 0.517 211 K N 0.259 120.611 120.400 -0.081 0.000 2.344 211 K HA 0.387 4.707 4.320 -0.000 0.000 0.200 211 K C 0.299 176.708 176.600 -0.318 0.000 1.132 211 K CA 0.461 56.678 56.287 -0.118 0.000 0.935 211 K CB 0.481 32.944 32.500 -0.062 0.000 1.089 211 K HN 0.278 nan 8.250 nan 0.000 0.496 212 I N 2.225 122.595 120.570 -0.334 0.000 2.418 212 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 212 I C -0.564 175.343 176.117 -0.351 0.000 1.008 212 I CA -0.413 60.600 61.300 -0.478 0.000 1.104 212 I CB 1.841 39.550 38.000 -0.484 0.000 1.264 212 I HN -0.161 nan 8.210 nan 0.000 0.438 213 M N 7.558 126.955 119.600 -0.337 0.000 2.268 213 M HA 0.592 5.072 4.480 -0.000 0.000 0.344 213 M C -0.494 175.598 176.300 -0.347 0.000 1.106 213 M CA -0.604 54.539 55.300 -0.261 0.000 1.010 213 M CB 2.176 34.671 32.600 -0.176 0.000 1.649 213 M HN 0.542 nan 8.290 nan 0.000 0.443 214 I N 0.091 120.466 120.570 -0.325 0.000 3.145 214 I HA 0.806 4.976 4.170 -0.000 0.000 0.313 214 I C -1.153 174.848 176.117 -0.193 0.000 1.122 214 I CA -0.860 60.223 61.300 -0.361 0.000 0.987 214 I CB 2.525 40.224 38.000 -0.500 0.000 1.236 214 I HN 0.622 nan 8.210 nan 0.000 0.453 215 R N 1.357 121.773 120.500 -0.140 0.000 2.766 215 R HA 0.331 4.671 4.340 -0.000 0.000 0.270 215 R C 0.317 176.589 176.300 -0.047 0.000 1.035 215 R CA -0.515 55.535 56.100 -0.083 0.000 0.911 215 R CB 1.394 31.638 30.300 -0.093 0.000 1.243 215 R HN 0.841 nan 8.270 nan 0.000 0.460 216 S N 0.268 115.951 115.700 -0.029 0.000 2.355 216 S HA 0.004 4.474 4.470 -0.000 0.000 0.222 216 S C 0.914 175.509 174.600 -0.008 0.000 1.031 216 S CA 1.274 59.465 58.200 -0.014 0.000 0.993 216 S CB 0.098 63.289 63.200 -0.015 0.000 0.859 216 S HN 0.453 nan 8.310 nan 0.000 0.453 217 M N 0.759 120.353 119.600 -0.010 0.000 2.326 217 M HA 0.501 4.981 4.480 -0.000 0.000 0.306 217 M C 0.846 177.151 176.300 0.008 0.000 1.054 217 M CA -0.604 54.699 55.300 0.004 0.000 0.922 217 M CB 1.863 34.471 32.600 0.015 0.000 1.632 217 M HN 0.093 nan 8.290 nan 0.000 0.436 218 E N 3.249 123.464 120.200 0.024 0.000 2.271 218 E HA -0.240 4.110 4.350 -0.000 0.000 0.209 218 E C 1.068 177.699 176.600 0.052 0.000 1.046 218 E CA 2.030 58.454 56.400 0.041 0.000 0.840 218 E CB -0.514 29.194 29.700 0.014 0.000 0.738 218 E HN 0.882 nan 8.360 nan 0.000 0.470 219 M N 0.553 120.183 119.600 0.051 0.000 2.296 219 M HA -0.010 4.470 4.480 -0.000 0.000 0.265 219 M C 1.887 178.168 176.300 -0.031 0.000 1.064 219 M CA 1.214 56.539 55.300 0.041 0.000 1.109 219 M CB -0.716 31.936 32.600 0.086 0.000 1.396 219 M HN 0.171 nan 8.290 nan 0.000 0.430 220 E N 0.424 120.576 120.200 -0.079 0.000 2.274 220 E HA -0.034 4.315 4.350 -0.000 0.000 0.194 220 E C 2.036 178.354 176.600 -0.471 0.000 0.996 220 E CA 0.468 56.726 56.400 -0.237 0.000 0.840 220 E CB -0.107 29.511 29.700 -0.136 0.000 0.772 220 E HN 0.463 nan 8.360 nan 0.000 0.491 221 L N 0.710 121.778 121.223 -0.258 0.000 2.353 221 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 221 L C 2.146 178.694 176.870 -0.537 0.000 1.133 221 L CA 0.592 55.248 54.840 -0.307 0.000 0.798 221 L CB -0.356 41.706 42.059 0.005 0.000 0.922 221 L HN 0.204 nan 8.230 nan 0.000 0.445 222 I N -0.221 120.125 120.570 -0.373 0.000 2.163 222 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 222 I C 2.725 178.753 176.117 -0.148 0.000 1.081 222 I CA 1.606 62.744 61.300 -0.270 0.000 1.353 222 I CB -0.667 37.345 38.000 0.019 0.000 1.054 222 I HN 0.430 nan 8.210 nan 0.000 0.407 223 H N 1.379 120.424 119.070 -0.042 0.000 2.387 223 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 223 H C 2.162 177.445 175.328 -0.075 0.000 1.090 223 H CA 1.164 57.197 56.048 -0.025 0.000 1.332 223 H CB -0.605 29.150 29.762 -0.011 0.000 1.386 223 H HN 0.319 nan 8.280 nan 0.000 0.516 224 L N 1.065 122.245 121.223 -0.072 0.000 2.127 224 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 224 L C 2.701 179.499 176.870 -0.118 0.000 1.089 224 L CA 0.824 55.648 54.840 -0.027 0.000 0.757 224 L CB -0.246 41.704 42.059 -0.181 0.000 0.899 224 L HN 0.198 nan 8.230 nan 0.000 0.434 225 V N -0.450 119.317 119.914 -0.246 0.000 2.346 225 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 225 V C 2.310 178.388 176.094 -0.027 0.000 1.037 225 V CA 1.412 63.573 62.300 -0.232 0.000 1.029 225 V CB -0.412 31.088 31.823 -0.537 0.000 0.663 225 V HN 0.425 nan 8.190 nan 0.000 0.454 226 E N 1.394 121.621 120.200 0.045 0.000 2.058 226 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 226 E C 2.088 178.711 176.600 0.038 0.000 0.997 226 E CA 1.785 58.232 56.400 0.078 0.000 0.801 226 E CB -0.334 29.431 29.700 0.108 0.000 0.746 226 E HN 0.695 nan 8.360 nan 0.000 0.450 227 S N -0.302 115.420 115.700 0.036 0.000 2.720 227 S HA 0.162 4.631 4.470 -0.000 0.000 0.222 227 S C 1.497 176.095 174.600 -0.002 0.000 0.958 227 S CA 0.327 58.535 58.200 0.014 0.000 0.943 227 S CB 0.091 63.298 63.200 0.011 0.000 0.779 227 S HN 0.448 nan 8.310 nan 0.000 0.526 228 G N 0.967 109.762 108.800 -0.008 0.000 2.168 228 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.263 228 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.263 228 G C 0.371 175.251 174.900 -0.034 0.000 0.977 228 G CA 0.431 45.518 45.100 -0.023 0.000 0.659 228 G HN 0.570 nan 8.290 nan 0.000 0.533 229 E N -0.438 119.741 120.200 -0.035 0.000 2.494 229 E HA 0.472 4.822 4.350 -0.000 0.000 0.193 229 E C 0.874 177.439 176.600 -0.059 0.000 1.074 229 E CA 0.343 56.718 56.400 -0.042 0.000 0.867 229 E CB 0.197 29.878 29.700 -0.032 0.000 0.924 229 E HN 0.602 nan 8.360 nan 0.000 0.502 230 L N -0.160 121.019 121.223 -0.075 0.000 2.445 230 L HA 0.295 4.635 4.340 -0.000 0.000 0.262 230 L C 0.157 176.976 176.870 -0.084 0.000 0.974 230 L CA -0.567 54.228 54.840 -0.076 0.000 0.822 230 L CB 2.380 44.365 42.059 -0.123 0.000 1.339 230 L HN -0.087 nan 8.230 nan 0.000 0.409 231 D N 0.984 121.340 120.400 -0.073 0.000 2.259 231 D HA 0.065 4.705 4.640 -0.000 0.000 0.216 231 D C -0.654 175.365 176.300 -0.469 0.000 0.961 231 D CA 1.438 55.272 54.000 -0.277 0.000 0.878 231 D CB 0.645 41.291 40.800 -0.256 0.000 1.009 231 D HN 0.216 nan 8.370 nan 0.000 0.490 232 Y N -0.613 119.813 120.300 0.210 0.000 2.553 232 Y HA 0.407 4.957 4.550 -0.000 0.000 0.347 232 Y C -0.640 175.442 175.900 0.304 0.000 1.019 232 Y CA -1.490 56.743 58.100 0.222 0.000 1.032 232 Y CB 1.808 40.287 38.460 0.031 0.000 1.284 232 Y HN -0.196 nan 8.280 nan 0.000 0.466 233 F N -0.398 119.571 119.950 0.031 0.000 2.588 233 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 233 F C -1.896 173.817 175.800 -0.145 0.000 1.134 233 F CA -1.521 56.463 58.000 -0.027 0.000 0.961 233 F CB 1.035 39.995 39.000 -0.067 0.000 1.239 233 F HN 0.213 nan 8.300 nan 0.000 0.448 234 F N 5.198 125.177 119.950 0.048 0.000 2.462 234 F HA 0.476 5.003 4.527 -0.000 0.000 0.360 234 F C -0.010 175.602 175.800 -0.312 0.000 1.134 234 F CA -0.229 57.669 58.000 -0.170 0.000 1.148 234 F CB 0.737 39.699 39.000 -0.064 0.000 1.147 234 F HN 0.489 nan 8.300 nan 0.000 0.550 235 I N 3.156 123.482 120.570 -0.407 0.000 2.969 235 I HA 0.465 4.635 4.170 -0.000 0.000 0.307 235 I C -1.154 174.720 176.117 -0.404 0.000 1.149 235 I CA -1.304 59.718 61.300 -0.463 0.000 1.008 235 I CB 1.105 38.676 38.000 -0.715 0.000 1.232 235 I HN 0.222 nan 8.210 nan 0.000 0.435 236 Y N 3.737 123.933 120.300 -0.174 0.000 2.652 236 Y HA 0.090 4.640 4.550 -0.000 0.000 0.344 236 Y C 1.691 177.444 175.900 -0.244 0.000 1.254 236 Y CA 0.563 58.575 58.100 -0.147 0.000 1.480 236 Y CB 0.388 38.824 38.460 -0.039 0.000 1.345 236 Y HN 0.578 nan 8.280 nan 0.000 0.617 237 K N 0.486 120.829 120.400 -0.096 0.000 2.103 237 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 237 K C 2.381 178.871 176.600 -0.183 0.000 1.052 237 K CA 1.259 57.336 56.287 -0.350 0.000 0.945 237 K CB -0.093 32.210 32.500 -0.328 0.000 0.722 237 K HN 0.735 nan 8.250 nan 0.000 0.443 238 S N 0.374 116.049 115.700 -0.040 0.000 2.378 238 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 238 S C 1.925 176.555 174.600 0.050 0.000 1.052 238 S CA 1.983 60.179 58.200 -0.006 0.000 1.084 238 S CB -0.439 62.742 63.200 -0.033 0.000 0.950 238 S HN 0.219 nan 8.310 nan 0.000 0.440 239 V N 2.271 122.238 119.914 0.087 0.000 2.283 239 V HA -0.013 4.107 4.120 -0.000 0.000 0.243 239 V C 3.027 179.216 176.094 0.158 0.000 1.039 239 V CA 1.593 63.972 62.300 0.131 0.000 1.016 239 V CB -1.579 30.305 31.823 0.101 0.000 0.650 239 V HN 0.670 nan 8.190 nan 0.000 0.449 240 A N -0.323 122.516 122.820 0.032 0.000 1.997 240 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 240 A C 2.289 180.035 177.584 0.271 0.000 1.172 240 A CA 2.373 54.481 52.037 0.117 0.000 0.645 240 A CB -0.454 18.411 19.000 -0.225 0.000 0.813 240 A HN 0.578 nan 8.150 nan 0.000 0.454 241 K N -1.231 119.260 120.400 0.153 0.000 2.021 241 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 241 K C 2.323 179.049 176.600 0.210 0.000 1.047 241 K CA 1.215 57.621 56.287 0.199 0.000 0.943 241 K CB -0.234 32.347 32.500 0.134 0.000 0.725 241 K HN 0.573 nan 8.250 nan 0.000 0.439 242 Q N 0.055 119.992 119.800 0.230 0.000 2.197 242 Q HA -0.206 4.134 4.340 -0.000 0.000 0.211 242 Q C 0.605 176.754 176.000 0.249 0.000 0.993 242 Q CA 1.624 57.578 55.803 0.251 0.000 0.883 242 Q CB -0.126 28.819 28.738 0.346 0.000 0.916 242 Q HN 0.412 nan 8.270 nan 0.000 0.418 243 H N -1.770 117.392 119.070 0.153 0.000 2.488 243 H HA 0.292 4.847 4.556 -0.000 0.000 0.294 243 H C 0.385 175.649 175.328 -0.107 0.000 1.088 243 H CA 0.115 56.200 56.048 0.061 0.000 1.086 243 H CB 0.287 30.186 29.762 0.228 0.000 1.569 243 H HN 0.306 nan 8.280 nan 0.000 0.548 244 G N 0.899 109.762 108.800 0.104 0.000 2.451 244 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.296 244 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.296 244 G C -0.251 174.656 174.900 0.010 0.000 0.922 244 G CA 0.203 45.334 45.100 0.052 0.000 1.074 244 G HN 0.273 nan 8.290 nan 0.000 0.509 245 F N -0.004 120.076 119.950 0.216 0.000 2.375 245 F HA 0.343 4.870 4.527 -0.000 0.000 0.333 245 F C 1.043 176.955 175.800 0.186 0.000 1.104 245 F CA -0.969 57.156 58.000 0.208 0.000 1.149 245 F CB 0.772 39.954 39.000 0.303 0.000 1.190 245 F HN 0.082 nan 8.300 nan 0.000 0.533 246 N N 2.396 121.225 118.700 0.215 0.000 2.479 246 N HA 0.220 4.960 4.740 -0.000 0.000 0.257 246 N C -1.131 174.525 175.510 0.244 0.000 1.232 246 N CA 0.329 53.312 53.050 -0.111 0.000 0.920 246 N CB 0.579 38.602 38.487 -0.773 0.000 1.105 246 N HN 0.478 nan 8.380 nan 0.000 0.444 247 F N -0.403 119.705 119.950 0.264 0.000 2.650 247 F HA 0.410 4.937 4.527 -0.000 0.000 0.310 247 F C -1.526 174.435 175.800 0.268 0.000 1.112 247 F CA -1.131 57.099 58.000 0.384 0.000 0.986 247 F CB 0.238 39.322 39.000 0.141 0.000 1.285 247 F HN 0.002 nan 8.300 nan 0.000 0.440 248 V N 2.454 122.579 119.914 0.353 0.000 2.432 248 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 248 V C 0.024 176.207 176.094 0.148 0.000 1.043 248 V CA -0.445 61.915 62.300 0.101 0.000 0.925 248 V CB 1.139 32.890 31.823 -0.121 0.000 0.985 248 V HN 0.875 nan 8.190 nan 0.000 0.466 249 E N 4.484 124.764 120.200 0.133 0.000 2.223 249 E HA 0.392 4.742 4.350 -0.000 0.000 0.282 249 E C -0.779 175.811 176.600 -0.016 0.000 1.046 249 E CA -0.397 56.084 56.400 0.134 0.000 0.857 249 E CB 0.710 30.504 29.700 0.156 0.000 1.055 249 E HN 0.568 nan 8.360 nan 0.000 0.409 250 L N 5.841 127.002 121.223 -0.103 0.000 2.421 250 L HA 0.371 4.711 4.340 -0.000 0.000 0.263 250 L C -2.014 174.780 176.870 -0.126 0.000 1.122 250 L CA -2.378 52.360 54.840 -0.169 0.000 0.804 250 L CB 0.577 42.460 42.059 -0.293 0.000 1.150 250 L HN 0.479 nan 8.230 nan 0.000 0.457 251 P HA -0.071 nan 4.420 nan 0.000 0.262 251 P C 0.761 177.858 177.300 -0.339 0.000 1.199 251 P CA 0.150 63.066 63.100 -0.307 0.000 0.763 251 P CB 0.703 31.999 31.700 -0.673 0.000 0.790 252 V N 3.676 123.402 119.914 -0.314 0.000 2.660 252 V HA -0.277 3.843 4.120 -0.000 0.000 0.257 252 V C 1.485 177.347 176.094 -0.386 0.000 1.088 252 V CA 2.046 64.155 62.300 -0.319 0.000 1.106 252 V CB -0.816 30.769 31.823 -0.396 0.000 0.686 252 V HN 0.507 nan 8.190 nan 0.000 0.481 253 E N 0.027 119.903 120.200 -0.540 0.000 2.472 253 E HA -0.074 4.276 4.350 -0.000 0.000 0.200 253 E C 1.564 178.164 176.600 0.001 0.000 1.046 253 E CA 1.570 57.774 56.400 -0.328 0.000 0.871 253 E CB -0.072 29.460 29.700 -0.280 0.000 0.806 253 E HN 0.936 nan 8.360 nan 0.000 0.533 254 I N -3.941 116.576 120.570 -0.089 0.000 4.922 254 I HA 0.155 4.325 4.170 -0.000 0.000 0.331 254 I C 0.606 176.590 176.117 -0.221 0.000 1.260 254 I CA -0.098 61.154 61.300 -0.079 0.000 1.366 254 I CB 0.267 38.212 38.000 -0.093 0.000 1.386 254 I HN -0.167 nan 8.210 nan 0.000 0.483 255 D N 2.976 123.246 120.400 -0.216 0.000 2.379 255 D HA -0.059 4.581 4.640 -0.000 0.000 0.243 255 D C 1.037 177.131 176.300 -0.342 0.000 1.088 255 D CA 0.159 54.013 54.000 -0.243 0.000 0.925 255 D CB -0.559 40.140 40.800 -0.169 0.000 0.888 255 D HN 0.505 nan 8.370 nan 0.000 0.529 256 L N -0.195 120.578 121.223 -0.750 0.000 3.742 256 L HA -0.254 4.086 4.340 -0.000 0.000 0.431 256 L C 0.624 177.284 176.870 -0.350 0.000 1.220 256 L CA 0.773 54.948 54.840 -1.108 0.000 0.863 256 L CB -2.273 39.411 42.059 -0.625 0.000 1.751 256 L HN 0.418 nan 8.230 nan 0.000 0.922 257 S N -3.025 112.649 115.700 -0.043 0.000 2.754 257 S HA 0.431 4.901 4.470 -0.000 0.000 0.247 257 S C 0.177 174.907 174.600 0.217 0.000 1.031 257 S CA 0.211 58.469 58.200 0.097 0.000 1.014 257 S CB 1.265 64.490 63.200 0.040 0.000 0.918 257 S HN 0.385 nan 8.310 nan 0.000 0.519 258 S N 1.015 116.968 115.700 0.421 0.000 2.566 258 S HA 0.565 5.035 4.470 -0.000 0.000 0.273 258 S C -2.729 172.027 174.600 0.260 0.000 1.157 258 S CA -0.996 57.390 58.200 0.310 0.000 0.938 258 S CB 1.611 64.994 63.200 0.306 0.000 1.087 258 S HN -0.024 nan 8.310 nan 0.000 0.474 259 P HA -0.044 nan 4.420 nan 0.000 0.216 259 P C 0.541 177.833 177.300 -0.014 0.000 1.150 259 P CA 0.954 64.100 63.100 0.075 0.000 0.837 259 P CB 0.061 31.795 31.700 0.058 0.000 0.786 260 D N -2.161 118.238 120.400 -0.001 0.000 2.357 260 D HA -0.159 4.481 4.640 -0.000 0.000 0.216 260 D C 0.625 176.637 176.300 -0.479 0.000 0.973 260 D CA 1.293 55.181 54.000 -0.187 0.000 0.912 260 D CB -0.379 40.335 40.800 -0.143 0.000 0.900 260 D HN 0.400 nan 8.370 nan 0.000 0.501 261 Y N -1.139 118.981 120.300 -0.300 0.000 2.675 261 Y HA 0.402 4.952 4.550 -0.000 0.000 0.248 261 Y C 1.858 177.250 175.900 -0.846 0.000 1.161 261 Y CA -0.346 57.428 58.100 -0.544 0.000 1.203 261 Y CB 0.320 38.405 38.460 -0.626 0.000 1.262 261 Y HN -0.124 nan 8.280 nan 0.000 0.544 262 A N 0.417 122.990 122.820 -0.412 0.000 2.042 262 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 262 A C 2.055 179.553 177.584 -0.143 0.000 1.167 262 A CA 2.184 54.095 52.037 -0.211 0.000 0.649 262 A CB -0.332 18.655 19.000 -0.021 0.000 0.809 262 A HN 0.566 nan 8.150 nan 0.000 0.457 263 E N -0.282 119.821 120.200 -0.162 0.000 2.012 263 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 263 E C 1.991 178.563 176.600 -0.046 0.000 1.007 263 E CA 1.673 58.021 56.400 -0.087 0.000 0.816 263 E CB -0.301 29.341 29.700 -0.097 0.000 0.762 263 E HN 0.712 nan 8.360 nan 0.000 0.451 264 L N -0.024 121.161 121.223 -0.062 0.000 2.012 264 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 264 L C 2.629 179.582 176.870 0.138 0.000 1.073 264 L CA 1.151 56.013 54.840 0.038 0.000 0.748 264 L CB -0.996 41.112 42.059 0.083 0.000 0.891 264 L HN 0.199 nan 8.230 nan 0.000 0.431 265 Y N 1.061 121.387 120.300 0.044 0.000 2.241 265 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 265 Y C 3.100 179.004 175.900 0.006 0.000 1.166 265 Y CA 0.917 59.027 58.100 0.017 0.000 1.203 265 Y CB -1.517 36.965 38.460 0.037 0.000 0.977 265 Y HN 0.374 nan 8.280 nan 0.000 0.529 266 S N -0.539 115.256 115.700 0.159 0.000 2.555 266 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 266 S C 1.674 176.305 174.600 0.052 0.000 0.978 266 S CA 0.326 58.578 58.200 0.086 0.000 0.934 266 S CB -0.126 63.104 63.200 0.050 0.000 0.766 266 S HN 0.226 nan 8.310 nan 0.000 0.533 267 K N 1.461 121.895 120.400 0.057 0.000 2.217 267 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 267 K C 0.990 177.608 176.600 0.030 0.000 1.051 267 K CA 0.688 57.003 56.287 0.047 0.000 0.952 267 K CB -0.465 32.077 32.500 0.070 0.000 0.736 267 K HN 0.605 nan 8.250 nan 0.000 0.453 268 V N -0.479 119.422 119.914 -0.021 0.000 2.532 268 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 268 V C -0.379 175.720 176.094 0.008 0.000 1.041 268 V CA -1.021 61.212 62.300 -0.111 0.000 0.926 268 V CB 1.763 33.422 31.823 -0.272 0.000 0.992 268 V HN 0.019 nan 8.190 nan 0.000 0.457 269 K N 2.898 123.352 120.400 0.091 0.000 2.501 269 K HA 0.769 5.089 4.320 -0.000 0.000 0.252 269 K C -2.018 174.691 176.600 0.182 0.000 0.934 269 K CA -0.582 55.761 56.287 0.093 0.000 0.797 269 K CB 2.635 35.158 32.500 0.039 0.000 1.270 269 K HN 0.685 nan 8.250 nan 0.000 0.431 270 V N 3.442 123.374 119.914 0.030 0.000 2.715 270 V HA 0.480 4.600 4.120 -0.000 0.000 0.310 270 V C -0.796 175.219 176.094 -0.131 0.000 1.054 270 V CA -0.859 61.408 62.300 -0.055 0.000 0.928 270 V CB 2.015 33.767 31.823 -0.119 0.000 1.007 270 V HN 0.549 nan 8.190 nan 0.000 0.437 271 V N 5.066 124.917 119.914 -0.105 0.000 2.357 271 V HA 0.455 4.575 4.120 -0.000 0.000 0.284 271 V C -0.039 176.001 176.094 -0.090 0.000 1.018 271 V CA -0.590 61.652 62.300 -0.097 0.000 0.841 271 V CB 1.153 32.942 31.823 -0.056 0.000 0.991 271 V HN 0.610 nan 8.190 nan 0.000 0.437 272 L N 3.261 124.423 121.223 -0.102 0.000 2.452 272 L HA 0.343 4.683 4.340 -0.000 0.000 0.267 272 L C 1.950 178.802 176.870 -0.031 0.000 1.188 272 L CA -0.010 54.796 54.840 -0.056 0.000 0.821 272 L CB 0.594 42.622 42.059 -0.051 0.000 1.102 272 L HN 0.758 nan 8.230 nan 0.000 0.470 273 A N 2.746 125.560 122.820 -0.011 0.000 1.948 273 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 273 A C 1.645 179.226 177.584 -0.005 0.000 1.177 273 A CA 2.157 54.191 52.037 -0.006 0.000 0.636 273 A CB -1.208 17.794 19.000 0.003 0.000 0.815 273 A HN 1.012 nan 8.150 nan 0.000 0.449 274 N N -0.986 117.712 118.700 -0.003 0.000 2.617 274 N HA 0.261 5.001 4.740 -0.000 0.000 0.198 274 N C 0.851 176.356 175.510 -0.007 0.000 1.317 274 N CA 0.736 53.786 53.050 -0.000 0.000 0.892 274 N CB -0.407 38.084 38.487 0.006 0.000 1.041 274 N HN 0.666 nan 8.380 nan 0.000 0.450 275 G N 0.047 108.838 108.800 -0.016 0.000 2.221 275 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 275 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 275 G C -0.446 174.435 174.900 -0.032 0.000 1.041 275 G CA 0.065 45.152 45.100 -0.021 0.000 0.807 275 G HN 0.356 nan 8.290 nan 0.000 0.502 276 K N 0.266 120.636 120.400 -0.049 0.000 2.208 276 K HA 0.570 4.890 4.320 -0.000 0.000 0.247 276 K C 0.147 176.685 176.600 -0.103 0.000 0.953 276 K CA -0.626 55.619 56.287 -0.069 0.000 0.837 276 K CB 1.661 34.118 32.500 -0.071 0.000 1.131 276 K HN 0.465 nan 8.250 nan 0.000 0.431 277 E N 1.243 121.377 120.200 -0.110 0.000 2.166 277 E HA 0.355 4.705 4.350 -0.000 0.000 0.275 277 E C -0.563 175.928 176.600 -0.182 0.000 0.941 277 E CA -1.016 55.307 56.400 -0.129 0.000 0.784 277 E CB 1.896 31.545 29.700 -0.084 0.000 1.115 277 E HN 0.321 nan 8.360 nan 0.000 0.399 278 V N 0.053 119.813 119.914 -0.257 0.000 2.540 278 V HA 0.592 4.712 4.120 -0.000 0.000 0.302 278 V C -0.247 175.730 176.094 -0.195 0.000 1.035 278 V CA -0.685 61.423 62.300 -0.320 0.000 0.873 278 V CB 1.600 32.981 31.823 -0.735 0.000 0.992 278 V HN 0.551 nan 8.190 nan 0.000 0.428 279 T N 3.094 117.583 114.554 -0.108 0.000 2.888 279 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 279 T C 0.640 175.351 174.700 0.018 0.000 1.017 279 T CA 0.031 62.112 62.100 -0.031 0.000 1.022 279 T CB 1.641 70.501 68.868 -0.013 0.000 1.013 279 T HN 1.293 nan 8.240 nan 0.000 0.465 280 G N 2.443 111.273 108.800 0.051 0.000 2.254 280 G HA2 0.385 4.344 3.960 -0.000 0.000 0.253 280 G HA3 0.385 4.344 3.960 -0.000 0.000 0.253 280 G C -0.423 174.575 174.900 0.163 0.000 1.246 280 G CA 0.018 45.168 45.100 0.084 0.000 0.946 280 G HN 0.615 nan 8.290 nan 0.000 0.474 281 K N 2.755 123.244 120.400 0.148 0.000 2.499 281 K HA 0.390 4.710 4.320 -0.000 0.000 0.277 281 K C -2.960 173.779 176.600 0.233 0.000 1.025 281 K CA -1.868 54.560 56.287 0.235 0.000 0.900 281 K CB 2.160 34.755 32.500 0.160 0.000 1.494 281 K HN 0.143 nan 8.250 nan 0.000 0.442 282 P HA 0.174 nan 4.420 nan 0.000 0.276 282 P C -0.655 176.745 177.300 0.167 0.000 1.230 282 P CA -0.141 63.110 63.100 0.251 0.000 0.776 282 P CB 0.335 32.190 31.700 0.258 0.000 0.888 283 I N 3.043 123.684 120.570 0.118 0.000 2.671 283 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 283 I C -0.016 176.198 176.117 0.161 0.000 1.148 283 I CA 0.610 61.988 61.300 0.130 0.000 1.386 283 I CB -0.030 38.059 38.000 0.147 0.000 1.406 283 I HN -0.010 nan 8.210 nan 0.000 0.540 284 V N 7.968 127.995 119.914 0.189 0.000 2.482 284 V HA 0.285 4.405 4.120 -0.000 0.000 0.295 284 V C -0.455 175.744 176.094 0.175 0.000 1.026 284 V CA -0.651 61.758 62.300 0.183 0.000 0.856 284 V CB 1.479 33.399 31.823 0.161 0.000 1.001 284 V HN 0.393 nan 8.190 nan 0.000 0.424 285 Y N 2.650 122.793 120.300 -0.262 0.000 2.359 285 Y HA 0.562 5.112 4.550 -0.000 0.000 0.330 285 Y C 1.114 176.764 175.900 -0.416 0.000 1.143 285 Y CA 0.062 57.911 58.100 -0.418 0.000 1.318 285 Y CB 1.455 39.401 38.460 -0.858 0.000 1.234 285 Y HN 0.698 nan 8.280 nan 0.000 0.522 286 G N 3.061 111.907 108.800 0.077 0.000 2.511 286 G HA2 0.690 4.650 3.960 -0.000 0.000 0.318 286 G HA3 0.690 4.650 3.960 -0.000 0.000 0.318 286 G C -1.782 173.415 174.900 0.496 0.000 1.210 286 G CA -0.687 44.580 45.100 0.277 0.000 0.969 286 G HN 0.663 nan 8.290 nan 0.000 0.484 287 I N -0.843 119.998 120.570 0.453 0.000 3.095 287 I HA 0.842 5.012 4.170 -0.000 0.000 0.310 287 I C -0.755 175.385 176.117 0.040 0.000 1.196 287 I CA -0.538 60.932 61.300 0.285 0.000 0.985 287 I CB 2.635 40.733 38.000 0.163 0.000 1.250 287 I HN 0.832 nan 8.210 nan 0.000 0.446 288 T N 4.689 119.155 114.554 -0.147 0.000 2.770 288 T HA 0.462 4.812 4.350 -0.000 0.000 0.323 288 T C -1.935 172.489 174.700 -0.459 0.000 1.683 288 T CA -0.495 61.235 62.100 -0.617 0.000 1.024 288 T CB 0.968 69.428 68.868 -0.679 0.000 1.557 288 T HN 0.406 nan 8.240 nan 0.000 0.494 289 I N 4.561 124.757 120.570 -0.625 0.000 2.359 289 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 289 I C -1.833 174.144 176.117 -0.234 0.000 1.018 289 I CA -2.265 58.921 61.300 -0.191 0.000 1.173 289 I CB 2.022 40.133 38.000 0.184 0.000 1.326 289 I HN 0.505 nan 8.210 nan 0.000 0.462 290 P HA -0.076 nan 4.420 nan 0.000 0.273 290 P C 0.313 177.590 177.300 -0.038 0.000 1.252 290 P CA -0.057 62.974 63.100 -0.116 0.000 0.809 290 P CB 1.339 32.985 31.700 -0.090 0.000 1.017 291 K N 0.385 120.791 120.400 0.010 0.000 2.031 291 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 291 K C 1.517 178.139 176.600 0.037 0.000 1.049 291 K CA 1.148 57.450 56.287 0.025 0.000 0.939 291 K CB -0.245 32.263 32.500 0.013 0.000 0.717 291 K HN 0.282 nan 8.250 nan 0.000 0.438 292 N N 1.163 119.901 118.700 0.064 0.000 2.521 292 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 292 N C -0.207 175.305 175.510 0.004 0.000 1.146 292 N CA 0.492 53.571 53.050 0.049 0.000 0.893 292 N CB 0.013 38.556 38.487 0.093 0.000 0.975 292 N HN 0.201 nan 8.380 nan 0.000 0.451 293 A N 1.320 124.129 122.820 -0.018 0.000 2.591 293 A HA -0.090 4.230 4.320 -0.000 0.000 0.244 293 A C 1.133 178.702 177.584 -0.024 0.000 1.031 293 A CA 0.246 52.255 52.037 -0.047 0.000 0.767 293 A CB 0.127 19.102 19.000 -0.041 0.000 0.942 293 A HN 0.297 nan 8.150 nan 0.000 0.514 294 E N 1.787 121.965 120.200 -0.037 0.000 2.158 294 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 294 E C -0.073 176.522 176.600 -0.007 0.000 0.982 294 E CA 1.206 57.596 56.400 -0.017 0.000 0.823 294 E CB 0.005 29.693 29.700 -0.020 0.000 0.766 294 E HN 0.874 nan 8.360 nan 0.000 0.468 295 N N 0.804 119.494 118.700 -0.017 0.000 2.818 295 N HA 0.179 4.919 4.740 -0.000 0.000 0.301 295 N C 0.168 175.687 175.510 0.015 0.000 1.821 295 N CA -0.236 52.815 53.050 0.002 0.000 0.930 295 N CB 0.797 39.282 38.487 -0.003 0.000 1.263 295 N HN -0.026 nan 8.380 nan 0.000 0.487 296 R N 0.979 121.497 120.500 0.030 0.000 2.159 296 R HA -0.261 4.079 4.340 -0.000 0.000 0.249 296 R C 0.991 177.333 176.300 0.070 0.000 1.136 296 R CA 1.678 57.811 56.100 0.056 0.000 0.951 296 R CB -0.269 30.067 30.300 0.060 0.000 0.876 296 R HN 0.576 nan 8.270 nan 0.000 0.440 297 E N 0.644 120.884 120.200 0.066 0.000 2.106 297 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 297 E C 2.184 178.849 176.600 0.109 0.000 0.984 297 E CA 0.967 57.416 56.400 0.082 0.000 0.806 297 E CB -0.125 29.620 29.700 0.076 0.000 0.750 297 E HN 0.350 nan 8.360 nan 0.000 0.458 298 L N 0.647 121.930 121.223 0.099 0.000 2.156 298 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 298 L C 2.588 179.532 176.870 0.124 0.000 1.095 298 L CA 0.578 55.503 54.840 0.142 0.000 0.770 298 L CB -0.483 41.638 42.059 0.104 0.000 0.914 298 L HN 0.116 nan 8.230 nan 0.000 0.439 299 A N 0.398 123.249 122.820 0.051 0.000 1.842 299 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 299 A C 2.327 179.991 177.584 0.134 0.000 1.206 299 A CA 2.226 54.286 52.037 0.040 0.000 0.630 299 A CB -1.102 17.927 19.000 0.047 0.000 0.839 299 A HN 0.125 nan 8.150 nan 0.000 0.447 300 V N 0.559 120.557 119.914 0.140 0.000 2.236 300 V HA -0.367 3.752 4.120 -0.000 0.000 0.255 300 V C 2.615 178.802 176.094 0.154 0.000 1.068 300 V CA 2.548 64.928 62.300 0.134 0.000 1.044 300 V CB -1.033 30.846 31.823 0.094 0.000 0.653 300 V HN 0.600 nan 8.190 nan 0.000 0.448 301 E N -0.673 119.658 120.200 0.218 0.000 2.114 301 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 301 E C 1.953 178.777 176.600 0.373 0.000 1.008 301 E CA 1.868 58.455 56.400 0.312 0.000 0.810 301 E CB -0.571 29.378 29.700 0.415 0.000 0.739 301 E HN 0.668 nan 8.360 nan 0.000 0.456 302 F N 1.514 121.582 119.950 0.196 0.000 2.051 302 F HA -0.222 4.305 4.527 -0.000 0.000 0.296 302 F C 2.373 178.121 175.800 -0.088 0.000 1.122 302 F CA 1.197 59.148 58.000 -0.082 0.000 1.201 302 F CB -0.467 38.193 39.000 -0.567 0.000 0.978 302 F HN -0.194 nan 8.300 nan 0.000 0.472 303 V N 0.973 120.848 119.914 -0.064 0.000 2.282 303 V HA -0.394 3.726 4.120 -0.000 0.000 0.249 303 V C 2.409 178.402 176.094 -0.169 0.000 1.057 303 V CA 2.431 64.650 62.300 -0.134 0.000 1.032 303 V CB -0.932 30.948 31.823 0.094 0.000 0.645 303 V HN 0.315 nan 8.190 nan 0.000 0.447 304 K N -0.355 120.011 120.400 -0.056 0.000 2.044 304 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 304 K C 2.155 178.713 176.600 -0.070 0.000 1.049 304 K CA 1.930 58.197 56.287 -0.034 0.000 0.927 304 K CB -0.570 31.944 32.500 0.023 0.000 0.713 304 K HN 0.356 nan 8.250 nan 0.000 0.443 305 L N 1.224 122.393 121.223 -0.090 0.000 2.042 305 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 305 L C 2.000 178.790 176.870 -0.133 0.000 1.076 305 L CA 1.501 56.297 54.840 -0.074 0.000 0.749 305 L CB -0.393 41.647 42.059 -0.032 0.000 0.893 305 L HN -0.079 nan 8.230 nan 0.000 0.432 306 V N 0.932 120.592 119.914 -0.424 0.000 2.332 306 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 306 V C 2.450 178.432 176.094 -0.188 0.000 1.055 306 V CA 2.280 64.243 62.300 -0.561 0.000 1.038 306 V CB -0.779 30.415 31.823 -1.047 0.000 0.651 306 V HN 0.690 nan 8.190 nan 0.000 0.450 307 I N -0.760 119.730 120.570 -0.132 0.000 3.226 307 I HA 0.128 4.298 4.170 -0.000 0.000 0.277 307 I C 1.535 177.662 176.117 0.017 0.000 1.243 307 I CA 0.340 61.632 61.300 -0.014 0.000 1.459 307 I CB -0.439 37.562 38.000 0.003 0.000 1.093 307 I HN 0.363 nan 8.210 nan 0.000 0.453 308 S N 1.502 117.205 115.700 0.006 0.000 2.587 308 S HA 0.041 4.511 4.470 -0.000 0.000 0.260 308 S C 1.016 175.634 174.600 0.031 0.000 1.353 308 S CA -0.116 58.095 58.200 0.017 0.000 0.995 308 S CB 0.995 64.205 63.200 0.015 0.000 0.912 308 S HN 0.389 nan 8.310 nan 0.000 0.568 309 E N 0.531 120.745 120.200 0.024 0.000 2.058 309 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 309 E C 2.002 178.616 176.600 0.024 0.000 0.997 309 E CA 1.604 58.018 56.400 0.023 0.000 0.801 309 E CB -0.261 29.447 29.700 0.014 0.000 0.746 309 E HN 0.893 nan 8.360 nan 0.000 0.450 310 E N 0.155 120.368 120.200 0.021 0.000 2.048 310 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 310 E C 2.166 178.778 176.600 0.020 0.000 1.021 310 E CA 1.610 58.019 56.400 0.015 0.000 0.825 310 E CB -0.331 29.381 29.700 0.021 0.000 0.756 310 E HN 0.279 nan 8.360 nan 0.000 0.454 311 G N 0.207 109.051 108.800 0.074 0.000 2.446 311 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 311 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 311 G C 1.440 176.410 174.900 0.117 0.000 1.168 311 G CA 1.140 46.346 45.100 0.176 0.000 0.771 311 G HN 0.387 nan 8.290 nan 0.000 0.551 312 Q N -0.238 119.617 119.800 0.091 0.000 2.135 312 Q HA -0.096 4.244 4.340 -0.000 0.000 0.204 312 Q C 2.409 178.427 176.000 0.030 0.000 0.981 312 Q CA 1.137 56.984 55.803 0.073 0.000 0.856 312 Q CB -0.102 28.671 28.738 0.058 0.000 0.902 312 Q HN 0.352 nan 8.270 nan 0.000 0.425 313 E N 0.857 121.061 120.200 0.008 0.000 2.076 313 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 313 E C 2.007 178.581 176.600 -0.044 0.000 0.979 313 E CA 0.424 56.816 56.400 -0.013 0.000 0.807 313 E CB -0.092 29.600 29.700 -0.014 0.000 0.761 313 E HN 0.360 nan 8.360 nan 0.000 0.454 314 I N 0.923 121.442 120.570 -0.083 0.000 2.068 314 I HA -0.363 3.807 4.170 -0.000 0.000 0.238 314 I C 2.485 178.513 176.117 -0.148 0.000 1.046 314 I CA 1.210 62.407 61.300 -0.172 0.000 1.306 314 I CB -0.313 37.467 38.000 -0.366 0.000 1.023 314 I HN 0.104 nan 8.210 nan 0.000 0.399 315 L N 0.004 121.161 121.223 -0.109 0.000 1.990 315 L HA -0.293 4.047 4.340 -0.000 0.000 0.213 315 L C 2.777 179.624 176.870 -0.038 0.000 1.072 315 L CA 1.694 56.505 54.840 -0.048 0.000 0.755 315 L CB -0.592 41.495 42.059 0.047 0.000 0.889 315 L HN 0.231 nan 8.230 nan 0.000 0.432 316 R N -0.283 120.204 120.500 -0.022 0.000 2.120 316 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 316 R C 2.188 178.479 176.300 -0.016 0.000 1.123 316 R CA 1.141 57.232 56.100 -0.014 0.000 0.975 316 R CB -0.012 30.286 30.300 -0.004 0.000 0.866 316 R HN 0.342 nan 8.270 nan 0.000 0.446 317 E N 0.700 120.883 120.200 -0.028 0.000 2.077 317 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 317 E C 1.605 178.193 176.600 -0.019 0.000 0.989 317 E CA 1.042 57.426 56.400 -0.026 0.000 0.800 317 E CB -0.081 29.593 29.700 -0.042 0.000 0.746 317 E HN 0.420 nan 8.360 nan 0.000 0.452 318 L N 0.253 121.458 121.223 -0.029 0.000 2.682 318 L HA 0.122 4.462 4.340 -0.000 0.000 0.240 318 L C 1.110 177.982 176.870 0.004 0.000 1.178 318 L CA 0.301 55.134 54.840 -0.012 0.000 0.970 318 L CB -0.528 41.516 42.059 -0.024 0.000 1.179 318 L HN 0.194 nan 8.230 nan 0.000 0.435 319 G N 0.328 109.130 108.800 0.003 0.000 2.168 319 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.257 319 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.257 319 G C 0.175 175.066 174.900 -0.016 0.000 0.997 319 G CA 0.126 45.231 45.100 0.009 0.000 0.708 319 G HN 0.502 nan 8.290 nan 0.000 0.520 320 Q N 0.276 120.052 119.800 -0.039 0.000 2.348 320 Q HA 0.361 4.700 4.340 -0.000 0.000 0.265 320 Q C -0.418 175.539 176.000 -0.072 0.000 0.998 320 Q CA -0.769 54.982 55.803 -0.086 0.000 0.831 320 Q CB 0.694 29.344 28.738 -0.145 0.000 1.251 320 Q HN 0.268 nan 8.270 nan 0.000 0.456 321 E N 5.627 125.787 120.200 -0.066 0.000 2.351 321 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 321 E C -2.244 174.325 176.600 -0.052 0.000 1.031 321 E CA -1.474 54.902 56.400 -0.039 0.000 0.911 321 E CB 0.483 30.170 29.700 -0.021 0.000 0.986 321 E HN 0.462 nan 8.360 nan 0.000 0.446 322 P HA 0.147 nan 4.420 nan 0.000 0.278 322 P C -0.340 176.967 177.300 0.011 0.000 1.258 322 P CA -0.722 62.388 63.100 0.015 0.000 0.811 322 P CB 0.917 32.656 31.700 0.065 0.000 1.063 323 L N 2.142 123.378 121.223 0.022 0.000 2.288 323 L HA 0.251 4.591 4.340 -0.000 0.000 0.283 323 L C -0.853 176.039 176.870 0.037 0.000 1.072 323 L CA -0.371 54.478 54.840 0.015 0.000 0.862 323 L CB -0.075 41.980 42.059 -0.007 0.000 1.245 323 L HN 0.009 nan 8.230 nan 0.000 0.432 324 V N 6.371 126.302 119.914 0.029 0.000 2.398 324 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 324 V C -1.562 174.545 176.094 0.021 0.000 1.026 324 V CA -1.035 61.283 62.300 0.030 0.000 0.868 324 V CB 1.035 32.875 31.823 0.028 0.000 0.982 324 V HN 0.721 nan 8.190 nan 0.000 0.443 325 P HA 0.539 nan 4.420 nan 0.000 0.280 325 P C -2.759 174.560 177.300 0.031 0.000 1.272 325 P CA -1.765 61.350 63.100 0.026 0.000 0.819 325 P CB 0.862 32.573 31.700 0.018 0.000 1.122 326 P HA 0.132 nan 4.420 nan 0.000 0.272 326 P C -0.422 176.901 177.300 0.039 0.000 1.248 326 P CA 0.140 63.278 63.100 0.063 0.000 0.799 326 P CB 0.740 32.487 31.700 0.078 0.000 0.997 327 R N -1.330 119.197 120.500 0.045 0.000 2.710 327 R HA 0.780 5.120 4.340 -0.000 0.000 0.270 327 R C -1.303 175.031 176.300 0.055 0.000 1.021 327 R CA -0.874 55.239 56.100 0.022 0.000 0.889 327 R CB 2.159 32.441 30.300 -0.029 0.000 1.243 327 R HN 0.591 nan 8.270 nan 0.000 0.464 328 A N 0.568 123.423 122.820 0.058 0.000 2.515 328 A HA 0.397 4.717 4.320 -0.000 0.000 0.298 328 A C -0.348 177.302 177.584 0.111 0.000 1.059 328 A CA -0.785 51.323 52.037 0.118 0.000 0.698 328 A CB 1.280 20.339 19.000 0.098 0.000 1.289 328 A HN 0.825 nan 8.150 nan 0.000 0.404 329 D N 0.600 121.104 120.400 0.174 0.000 2.097 329 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 329 D C 0.870 177.254 176.300 0.140 0.000 0.984 329 D CA 2.079 56.178 54.000 0.164 0.000 0.826 329 D CB -0.251 40.691 40.800 0.237 0.000 0.973 329 D HN 0.532 nan 8.370 nan 0.000 0.460 330 T N -0.922 113.729 114.554 0.161 0.000 2.863 330 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 330 T C -0.873 173.856 174.700 0.048 0.000 1.009 330 T CA -0.725 61.438 62.100 0.105 0.000 0.989 330 T CB 1.439 70.381 68.868 0.123 0.000 1.004 330 T HN 0.232 nan 8.240 nan 0.000 0.455 331 A N 3.728 126.550 122.820 0.003 0.000 2.545 331 A HA 0.443 4.763 4.320 -0.000 0.000 0.253 331 A C 0.245 177.751 177.584 -0.130 0.000 1.074 331 A CA -0.115 51.891 52.037 -0.053 0.000 0.760 331 A CB -0.359 18.615 19.000 -0.044 0.000 1.005 331 A HN 0.811 nan 8.150 nan 0.000 0.506 332 V N 7.436 127.205 119.914 -0.241 0.000 2.364 332 V HA 0.170 4.290 4.120 -0.000 0.000 0.272 332 V C -0.907 174.989 176.094 -0.330 0.000 1.036 332 V CA -0.896 61.123 62.300 -0.469 0.000 0.880 332 V CB 1.144 32.409 31.823 -0.930 0.000 0.991 332 V HN 0.930 nan 8.190 nan 0.000 0.460 333 P HA -0.264 nan 4.420 nan 0.000 0.212 333 P C 1.785 178.996 177.300 -0.148 0.000 1.174 333 P CA 2.532 65.535 63.100 -0.161 0.000 0.934 333 P CB 0.025 31.650 31.700 -0.124 0.000 0.791 334 S N 0.535 116.140 115.700 -0.159 0.000 2.359 334 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 334 S C 2.228 176.758 174.600 -0.115 0.000 1.035 334 S CA 1.487 59.621 58.200 -0.110 0.000 1.018 334 S CB -1.758 61.391 63.200 -0.085 0.000 0.876 334 S HN 0.127 nan 8.310 nan 0.000 0.448 335 L N 2.100 123.211 121.223 -0.186 0.000 2.554 335 L HA 0.156 4.496 4.340 -0.000 0.000 0.226 335 L C 2.432 179.222 176.870 -0.133 0.000 1.137 335 L CA 0.616 55.361 54.840 -0.157 0.000 0.863 335 L CB -0.485 41.441 42.059 -0.221 0.000 0.985 335 L HN 0.486 nan 8.230 nan 0.000 0.451 336 K N 1.068 121.382 120.400 -0.144 0.000 2.281 336 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 336 K C 2.012 178.573 176.600 -0.065 0.000 1.046 336 K CA 1.306 57.531 56.287 -0.102 0.000 0.938 336 K CB -0.344 32.098 32.500 -0.095 0.000 0.737 336 K HN 0.173 nan 8.250 nan 0.000 0.458 337 A N 1.987 124.770 122.820 -0.060 0.000 1.917 337 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 337 A C 1.496 179.062 177.584 -0.029 0.000 1.182 337 A CA 1.769 53.783 52.037 -0.038 0.000 0.633 337 A CB -0.517 18.464 19.000 -0.032 0.000 0.819 337 A HN 0.673 nan 8.150 nan 0.000 0.448 338 M N 0.000 119.580 119.600 -0.034 0.000 2.572 338 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 338 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 338 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 338 M HN 0.000 nan 8.290 nan 0.000 0.411