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 1dub_1_C DATA FIRST_RESID 32 DATA SEQUENCE NFQYIITEKK GKNSSVGLIQ LNRPKALNAL CNGLIEELNQ ALETFEEDPA DATA SEQUENCE VGAIVLTGGE KAFAAGADIK EMQNRTFQDC YSGKFLSHWD HITRIKKPVI DATA SEQUENCE AAVNGYALGG GCELAMMCDI IYAGEKAQFG QPEILLGTIP GAGGTQRLTR DATA SEQUENCE AVGKSLAMEM VLTGDRISAQ DAKQAGLVSK IFPVETLVEE AIQCAEKIAN DATA SEQUENCE NSKIIVAMAK ESVNAAFEMT LTEGNKLEKK LFYSTFATDD RREGMSAFVE DATA SEQUENCE KRKANFKDH 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.395 175.510 -0.192 0.000 1.280 32 N CA 0.000 52.889 53.050 -0.269 0.000 0.885 32 N CB 0.000 38.387 38.487 -0.167 0.000 1.341 33 F N 1.250 121.151 119.950 -0.081 0.000 2.445 33 F HA 0.363 4.890 4.527 -0.000 0.000 0.359 33 F C 1.894 177.613 175.800 -0.135 0.000 1.101 33 F CA -0.200 57.748 58.000 -0.087 0.000 1.177 33 F CB 1.743 40.706 39.000 -0.062 0.000 1.110 33 F HN 0.690 nan 8.300 nan 0.000 0.522 34 Q N 2.649 122.442 119.800 -0.011 0.000 2.096 34 Q HA -0.148 4.192 4.340 -0.000 0.000 0.197 34 Q C 0.812 176.585 176.000 -0.380 0.000 0.964 34 Q CA 1.644 57.254 55.803 -0.322 0.000 0.838 34 Q CB 0.038 28.381 28.738 -0.658 0.000 0.906 34 Q HN 0.760 nan 8.270 nan 0.000 0.444 35 Y N -0.183 120.122 120.300 0.007 0.000 2.462 35 Y HA 0.269 4.818 4.550 -0.000 0.000 0.261 35 Y C 0.741 176.581 175.900 -0.099 0.000 1.146 35 Y CA -0.365 57.702 58.100 -0.055 0.000 1.283 35 Y CB 0.420 38.827 38.460 -0.089 0.000 1.090 35 Y HN 0.114 nan 8.280 nan 0.000 0.526 36 I N -2.758 117.815 120.570 0.006 0.000 3.074 36 I HA 0.609 4.779 4.170 -0.000 0.000 0.310 36 I C -1.162 174.961 176.117 0.011 0.000 1.153 36 I CA -1.422 59.832 61.300 -0.077 0.000 0.993 36 I CB 2.866 40.699 38.000 -0.278 0.000 1.237 36 I HN -0.278 nan 8.210 nan 0.000 0.443 37 I N 2.718 123.297 120.570 0.014 0.000 2.418 37 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 37 I C -0.193 175.979 176.117 0.092 0.000 1.008 37 I CA -0.415 60.929 61.300 0.073 0.000 1.104 37 I CB 2.220 40.249 38.000 0.048 0.000 1.264 37 I HN 0.772 nan 8.210 nan 0.000 0.438 38 T N 1.840 116.485 114.554 0.153 0.000 2.895 38 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 38 T C -0.591 174.235 174.700 0.211 0.000 1.014 38 T CA -0.675 61.543 62.100 0.197 0.000 1.037 38 T CB 2.610 71.556 68.868 0.130 0.000 1.006 38 T HN 0.637 nan 8.240 nan 0.000 0.468 39 E N 0.382 120.762 120.200 0.301 0.000 2.392 39 E HA 0.348 4.698 4.350 -0.000 0.000 0.279 39 E C -1.410 175.334 176.600 0.240 0.000 0.964 39 E CA -0.882 55.643 56.400 0.209 0.000 0.777 39 E CB 1.955 31.723 29.700 0.114 0.000 1.249 39 E HN 0.590 nan 8.360 nan 0.000 0.449 40 K N 3.208 123.705 120.400 0.162 0.000 2.334 40 K HA 0.384 4.704 4.320 -0.000 0.000 0.265 40 K C -0.451 176.161 176.600 0.021 0.000 1.039 40 K CA -0.412 55.930 56.287 0.091 0.000 0.920 40 K CB 1.278 33.855 32.500 0.129 0.000 1.160 40 K HN 0.250 nan 8.250 nan 0.000 0.451 41 K N 0.605 120.986 120.400 -0.033 0.000 2.380 41 K HA 0.607 4.927 4.320 -0.000 0.000 0.243 41 K C 0.106 176.678 176.600 -0.045 0.000 1.071 41 K CA -0.902 55.366 56.287 -0.030 0.000 0.942 41 K CB 1.230 33.712 32.500 -0.031 0.000 1.324 41 K HN 0.668 nan 8.250 nan 0.000 0.517 42 G N 1.440 110.218 108.800 -0.037 0.000 2.755 42 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 42 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 42 G C -0.583 174.303 174.900 -0.022 0.000 1.427 42 G CA -0.237 44.841 45.100 -0.036 0.000 0.873 42 G HN 0.675 nan 8.290 nan 0.000 0.580 43 K N 0.931 121.321 120.400 -0.016 0.000 2.530 43 K HA 0.064 4.384 4.320 -0.000 0.000 0.280 43 K C 1.189 177.786 176.600 -0.005 0.000 1.004 43 K CA 0.891 57.173 56.287 -0.007 0.000 1.071 43 K CB -0.043 32.455 32.500 -0.003 0.000 0.876 43 K HN 1.029 nan 8.250 nan 0.000 0.487 44 N N 1.665 120.365 118.700 -0.000 0.000 2.778 44 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 44 N C -1.087 174.425 175.510 0.004 0.000 1.069 44 N CA 1.457 54.510 53.050 0.004 0.000 0.831 44 N CB -1.397 37.094 38.487 0.007 0.000 1.142 44 N HN 0.724 nan 8.380 nan 0.000 0.573 45 S N -2.584 113.115 115.700 -0.002 0.000 3.631 45 S HA -0.225 4.245 4.470 -0.000 0.000 0.366 45 S C 1.045 175.635 174.600 -0.017 0.000 0.993 45 S CA 0.930 59.127 58.200 -0.004 0.000 1.167 45 S CB -1.835 61.376 63.200 0.018 0.000 0.909 45 S HN 0.777 nan 8.310 nan 0.000 0.478 46 S N -1.946 113.735 115.700 -0.033 0.000 2.524 46 S HA 0.313 4.783 4.470 -0.000 0.000 0.216 46 S C 0.544 175.081 174.600 -0.104 0.000 0.987 46 S CA 0.013 58.185 58.200 -0.046 0.000 0.909 46 S CB 0.309 63.495 63.200 -0.024 0.000 0.781 46 S HN 0.398 nan 8.310 nan 0.000 0.521 47 V N 1.957 121.790 119.914 -0.136 0.000 2.427 47 V HA 0.714 4.834 4.120 -0.000 0.000 0.286 47 V C 0.539 176.410 176.094 -0.372 0.000 1.034 47 V CA -0.490 61.681 62.300 -0.215 0.000 0.893 47 V CB 1.158 32.890 31.823 -0.151 0.000 0.982 47 V HN 0.393 nan 8.190 nan 0.000 0.452 48 G N 4.384 112.766 108.800 -0.696 0.000 2.468 48 G HA2 0.545 4.505 3.960 -0.000 0.000 0.320 48 G HA3 0.545 4.505 3.960 -0.000 0.000 0.320 48 G C -0.971 173.426 174.900 -0.839 0.000 1.137 48 G CA -0.376 43.779 45.100 -1.575 0.000 0.984 48 G HN 0.609 nan 8.290 nan 0.000 0.462 49 L N 3.813 124.870 121.223 -0.277 0.000 2.276 49 L HA 0.657 4.997 4.340 -0.000 0.000 0.286 49 L C -0.412 176.577 176.870 0.199 0.000 1.061 49 L CA -0.527 54.303 54.840 -0.015 0.000 0.807 49 L CB 0.749 42.807 42.059 -0.001 0.000 1.177 49 L HN 0.394 nan 8.230 nan 0.000 0.429 50 I N 5.004 125.667 120.570 0.155 0.000 2.433 50 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 50 I C -0.549 175.579 176.117 0.019 0.000 1.001 50 I CA -0.544 60.832 61.300 0.125 0.000 1.119 50 I CB 1.777 39.834 38.000 0.096 0.000 1.289 50 I HN 0.613 nan 8.210 nan 0.000 0.438 51 Q N 6.689 126.482 119.800 -0.012 0.000 2.325 51 Q HA 0.501 4.841 4.340 -0.000 0.000 0.270 51 Q C -1.370 174.575 176.000 -0.093 0.000 1.020 51 Q CA -0.767 55.008 55.803 -0.047 0.000 0.785 51 Q CB 1.933 30.665 28.738 -0.009 0.000 1.259 51 Q HN 0.601 nan 8.270 nan 0.000 0.452 52 L N 3.191 124.318 121.223 -0.161 0.000 2.416 52 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 52 L C 0.182 176.993 176.870 -0.098 0.000 1.161 52 L CA -0.111 54.624 54.840 -0.176 0.000 0.845 52 L CB 0.211 42.094 42.059 -0.293 0.000 1.119 52 L HN 0.582 nan 8.230 nan 0.000 0.464 53 N N 2.818 121.492 118.700 -0.042 0.000 2.752 53 N HA 0.192 4.932 4.740 -0.000 0.000 0.260 53 N C -0.561 174.974 175.510 0.042 0.000 1.562 53 N CA -0.253 52.795 53.050 -0.003 0.000 0.788 53 N CB 0.459 38.949 38.487 0.006 0.000 1.192 53 N HN 0.533 nan 8.380 nan 0.000 0.503 54 R N 1.689 122.208 120.500 0.031 0.000 2.711 54 R HA 0.317 4.657 4.340 -0.000 0.000 0.350 54 R C -1.871 174.448 176.300 0.032 0.000 1.146 54 R CA -1.129 55.013 56.100 0.070 0.000 1.190 54 R CB 0.525 30.875 30.300 0.084 0.000 1.312 54 R HN 0.108 nan 8.270 nan 0.000 0.635 55 P HA -0.206 nan 4.420 nan 0.000 0.219 55 P C 0.627 177.944 177.300 0.029 0.000 1.144 55 P CA 1.023 64.138 63.100 0.024 0.000 0.806 55 P CB 0.209 31.923 31.700 0.023 0.000 0.771 56 K N -0.658 119.762 120.400 0.034 0.000 2.147 56 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 56 K C 1.412 178.028 176.600 0.028 0.000 1.049 56 K CA 1.436 57.743 56.287 0.033 0.000 0.936 56 K CB -0.373 32.151 32.500 0.040 0.000 0.722 56 K HN 0.133 nan 8.250 nan 0.000 0.446 57 A N 0.604 123.439 122.820 0.025 0.000 2.676 57 A HA 0.301 4.621 4.320 -0.000 0.000 0.297 57 A C 0.245 177.832 177.584 0.005 0.000 1.132 57 A CA -0.444 51.601 52.037 0.013 0.000 0.972 57 A CB -0.208 18.797 19.000 0.009 0.000 1.197 57 A HN 0.288 nan 8.150 nan 0.000 0.524 58 L N -0.153 121.079 121.223 0.016 0.000 3.854 58 L HA -0.329 4.011 4.340 -0.000 0.000 0.460 58 L C 0.435 177.305 176.870 -0.000 0.000 1.228 58 L CA 0.712 55.567 54.840 0.026 0.000 0.760 58 L CB -2.087 39.994 42.059 0.037 0.000 1.597 58 L HN 0.815 nan 8.230 nan 0.000 0.852 59 N N -2.428 116.257 118.700 -0.025 0.000 2.693 59 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 59 N C 0.658 176.110 175.510 -0.097 0.000 1.119 59 N CA 0.533 53.536 53.050 -0.079 0.000 0.717 59 N CB -0.337 38.072 38.487 -0.131 0.000 1.071 59 N HN 0.774 nan 8.380 nan 0.000 0.555 60 A N 0.398 123.182 122.820 -0.060 0.000 2.567 60 A HA 0.172 4.492 4.320 -0.000 0.000 0.240 60 A C 0.697 178.216 177.584 -0.108 0.000 1.053 60 A CA 0.191 52.199 52.037 -0.048 0.000 0.755 60 A CB 0.183 19.173 19.000 -0.016 0.000 0.978 60 A HN 0.367 nan 8.150 nan 0.000 0.507 61 L N 4.033 125.196 121.223 -0.100 0.000 2.505 61 L HA 0.103 4.443 4.340 -0.000 0.000 0.279 61 L C 0.571 177.378 176.870 -0.105 0.000 1.211 61 L CA -0.596 54.121 54.840 -0.204 0.000 1.059 61 L CB -1.252 40.568 42.059 -0.398 0.000 1.340 61 L HN 0.843 nan 8.230 nan 0.000 0.447 62 C N -0.134 119.043 119.300 -0.205 0.000 2.422 62 C HA 0.306 4.766 4.460 -0.000 0.000 0.364 62 C C 1.963 176.863 174.990 -0.150 0.000 1.251 62 C CA -1.045 57.887 59.018 -0.144 0.000 2.441 62 C CB 0.648 28.243 27.740 -0.243 0.000 2.393 62 C HN 0.694 nan 8.230 nan 0.000 0.606 63 N N 1.335 120.022 118.700 -0.021 0.000 2.091 63 N HA -0.101 4.638 4.740 -0.000 0.000 0.193 63 N C 1.930 177.395 175.510 -0.074 0.000 1.021 63 N CA 2.198 55.254 53.050 0.010 0.000 0.862 63 N CB -0.850 37.683 38.487 0.077 0.000 1.018 63 N HN 1.005 nan 8.380 nan 0.000 0.429 64 G N 1.955 110.687 108.800 -0.113 0.000 2.418 64 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 64 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 64 G C 1.486 176.324 174.900 -0.105 0.000 1.158 64 G CA 0.386 45.478 45.100 -0.013 0.000 0.771 64 G HN 0.232 nan 8.290 nan 0.000 0.545 65 L N 1.005 121.916 121.223 -0.520 0.000 2.012 65 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 65 L C 2.614 179.323 176.870 -0.267 0.000 1.073 65 L CA 1.600 56.191 54.840 -0.415 0.000 0.748 65 L CB -0.932 40.803 42.059 -0.541 0.000 0.891 65 L HN 0.107 nan 8.230 nan 0.000 0.431 66 I N 0.270 120.669 120.570 -0.285 0.000 2.226 66 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 66 I C 2.622 178.629 176.117 -0.183 0.000 1.100 66 I CA 1.221 62.353 61.300 -0.280 0.000 1.374 66 I CB -1.113 36.692 38.000 -0.326 0.000 1.057 66 I HN 0.462 nan 8.210 nan 0.000 0.413 67 E N 0.863 120.985 120.200 -0.129 0.000 2.110 67 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 67 E C 1.974 178.520 176.600 -0.089 0.000 0.988 67 E CA 1.241 57.580 56.400 -0.103 0.000 0.804 67 E CB 0.162 29.828 29.700 -0.058 0.000 0.745 67 E HN 0.532 nan 8.360 nan 0.000 0.458 68 E N 0.237 120.375 120.200 -0.104 0.000 2.072 68 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 68 E C 2.208 178.535 176.600 -0.455 0.000 0.982 68 E CA 0.597 56.847 56.400 -0.250 0.000 0.803 68 E CB -0.092 29.415 29.700 -0.322 0.000 0.755 68 E HN 0.181 nan 8.360 nan 0.000 0.453 69 L N 2.103 123.123 121.223 -0.338 0.000 2.012 69 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 69 L C 1.621 178.392 176.870 -0.165 0.000 1.073 69 L CA 1.822 56.495 54.840 -0.278 0.000 0.748 69 L CB -0.566 41.351 42.059 -0.236 0.000 0.891 69 L HN -0.004 nan 8.230 nan 0.000 0.431 70 N N -0.370 118.256 118.700 -0.124 0.000 2.149 70 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 70 N C 1.860 177.335 175.510 -0.059 0.000 1.019 70 N CA 1.570 54.583 53.050 -0.062 0.000 0.857 70 N CB -0.288 38.092 38.487 -0.178 0.000 0.997 70 N HN 0.585 nan 8.380 nan 0.000 0.426 71 Q N 0.246 120.009 119.800 -0.061 0.000 2.050 71 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 71 Q C 2.115 178.150 176.000 0.060 0.000 0.980 71 Q CA 1.589 57.417 55.803 0.042 0.000 0.840 71 Q CB -0.165 28.703 28.738 0.216 0.000 0.898 71 Q HN 0.406 nan 8.270 nan 0.000 0.424 72 A N 0.722 123.525 122.820 -0.029 0.000 1.902 72 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 72 A C 2.059 179.598 177.584 -0.076 0.000 1.181 72 A CA 1.141 53.114 52.037 -0.106 0.000 0.623 72 A CB -0.696 18.150 19.000 -0.258 0.000 0.818 72 A HN 0.288 nan 8.150 nan 0.000 0.443 73 L N -1.099 120.145 121.223 0.036 0.000 1.994 73 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 73 L C 2.692 179.655 176.870 0.154 0.000 1.071 73 L CA 1.731 56.657 54.840 0.144 0.000 0.745 73 L CB -0.499 41.650 42.059 0.151 0.000 0.892 73 L HN 0.347 nan 8.230 nan 0.000 0.431 74 E N -0.187 120.097 120.200 0.141 0.000 2.118 74 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 74 E C 2.070 178.718 176.600 0.080 0.000 0.992 74 E CA 1.729 58.209 56.400 0.133 0.000 0.804 74 E CB -0.192 29.571 29.700 0.105 0.000 0.741 74 E HN 0.307 nan 8.360 nan 0.000 0.458 75 T N -0.095 114.470 114.554 0.019 0.000 2.701 75 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 75 T C 1.348 176.068 174.700 0.033 0.000 1.040 75 T CA 1.262 63.339 62.100 -0.038 0.000 1.147 75 T CB -0.428 68.341 68.868 -0.165 0.000 0.865 75 T HN 0.119 nan 8.240 nan 0.000 0.426 76 F N 1.542 121.525 119.950 0.056 0.000 2.216 76 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 76 F C 2.412 178.231 175.800 0.032 0.000 1.085 76 F CA 0.729 58.752 58.000 0.039 0.000 1.326 76 F CB -0.749 38.271 39.000 0.033 0.000 1.027 76 F HN 0.201 nan 8.300 nan 0.000 0.497 77 E N 0.727 121.062 120.200 0.226 0.000 2.077 77 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 77 E C 1.665 178.328 176.600 0.105 0.000 0.989 77 E CA 1.672 58.154 56.400 0.137 0.000 0.800 77 E CB -0.277 29.490 29.700 0.112 0.000 0.746 77 E HN 0.442 nan 8.360 nan 0.000 0.452 78 E N 0.142 120.400 120.200 0.098 0.000 2.502 78 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 78 E C -0.274 176.370 176.600 0.074 0.000 1.062 78 E CA 0.183 56.626 56.400 0.071 0.000 0.867 78 E CB 0.147 29.879 29.700 0.052 0.000 0.888 78 E HN 0.165 nan 8.360 nan 0.000 0.510 79 D N 0.839 121.305 120.400 0.110 0.000 2.365 79 D HA 0.050 4.690 4.640 -0.000 0.000 0.237 79 D C -1.894 174.461 176.300 0.091 0.000 1.190 79 D CA -2.562 51.507 54.000 0.115 0.000 0.867 79 D CB 1.311 42.232 40.800 0.201 0.000 1.050 79 D HN -0.150 nan 8.370 nan 0.000 0.491 80 P HA -0.063 nan 4.420 nan 0.000 0.223 80 P C 0.691 178.016 177.300 0.042 0.000 1.144 80 P CA 0.751 63.878 63.100 0.045 0.000 0.783 80 P CB 0.318 32.037 31.700 0.032 0.000 0.771 81 A N -1.129 121.720 122.820 0.049 0.000 2.081 81 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 81 A C 0.982 178.581 177.584 0.025 0.000 1.158 81 A CA 0.401 52.461 52.037 0.038 0.000 0.724 81 A CB -0.523 18.502 19.000 0.042 0.000 0.826 81 A HN 0.028 nan 8.150 nan 0.000 0.463 82 V N 0.225 120.161 119.914 0.036 0.000 2.461 82 V HA 0.467 4.587 4.120 -0.000 0.000 0.275 82 V C 1.381 177.467 176.094 -0.013 0.000 1.047 82 V CA 0.561 62.852 62.300 -0.013 0.000 0.955 82 V CB 1.168 32.988 31.823 -0.004 0.000 0.988 82 V HN 0.368 nan 8.190 nan 0.000 0.471 83 G N 3.204 111.979 108.800 -0.041 0.000 2.848 83 G HA2 0.589 4.549 3.960 -0.000 0.000 0.213 83 G HA3 0.589 4.549 3.960 -0.000 0.000 0.213 83 G C 0.245 175.116 174.900 -0.049 0.000 1.101 83 G CA 0.713 45.796 45.100 -0.029 0.000 0.778 83 G HN 0.988 nan 8.290 nan 0.000 0.536 84 A N -0.123 122.644 122.820 -0.088 0.000 2.547 84 A HA 0.730 5.050 4.320 -0.000 0.000 0.297 84 A C -1.512 175.971 177.584 -0.168 0.000 1.056 84 A CA -0.535 51.442 52.037 -0.100 0.000 0.688 84 A CB 1.168 20.113 19.000 -0.090 0.000 1.282 84 A HN 0.105 nan 8.150 nan 0.000 0.400 85 I N 1.318 121.802 120.570 -0.143 0.000 2.493 85 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 85 I C -0.744 175.303 176.117 -0.116 0.000 0.998 85 I CA -1.103 60.090 61.300 -0.178 0.000 1.137 85 I CB 2.082 40.042 38.000 -0.067 0.000 1.310 85 I HN 0.315 nan 8.210 nan 0.000 0.445 86 V N 6.351 126.195 119.914 -0.116 0.000 2.409 86 V HA 0.358 4.478 4.120 -0.000 0.000 0.291 86 V C -0.515 175.581 176.094 0.003 0.000 1.020 86 V CA -0.618 61.646 62.300 -0.061 0.000 0.848 86 V CB 1.851 33.629 31.823 -0.075 0.000 0.990 86 V HN 0.386 nan 8.190 nan 0.000 0.430 87 L N 5.353 126.613 121.223 0.061 0.000 2.307 87 L HA 0.887 5.227 4.340 -0.000 0.000 0.284 87 L C -0.109 176.878 176.870 0.196 0.000 1.023 87 L CA 0.900 55.801 54.840 0.102 0.000 0.810 87 L CB 1.793 43.933 42.059 0.135 0.000 1.231 87 L HN 0.777 nan 8.230 nan 0.000 0.423 88 T N 2.246 116.849 114.554 0.081 0.000 2.787 88 T HA 0.833 5.183 4.350 -0.000 0.000 0.297 88 T C -0.317 174.316 174.700 -0.111 0.000 1.221 88 T CA 0.046 62.221 62.100 0.125 0.000 1.006 88 T CB 1.293 70.233 68.868 0.121 0.000 1.328 88 T HN 0.842 nan 8.240 nan 0.000 0.509 89 G N -0.014 108.751 108.800 -0.058 0.000 3.302 89 G HA2 0.713 4.673 3.960 -0.000 0.000 0.170 89 G HA3 0.713 4.673 3.960 -0.000 0.000 0.170 89 G C 0.283 175.169 174.900 -0.023 0.000 1.119 89 G CA 0.012 45.027 45.100 -0.142 0.000 0.826 89 G HN 0.986 nan 8.290 nan 0.000 0.646 90 G N -1.367 107.429 108.800 -0.006 0.000 2.531 90 G HA2 0.433 4.393 3.960 -0.000 0.000 0.313 90 G HA3 0.433 4.393 3.960 -0.000 0.000 0.313 90 G C 0.542 175.460 174.900 0.030 0.000 1.238 90 G CA 0.453 45.561 45.100 0.014 0.000 0.994 90 G HN 0.569 nan 8.290 nan 0.000 0.493 91 E N -0.634 119.579 120.200 0.021 0.000 2.110 91 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 91 E C 1.983 178.577 176.600 -0.011 0.000 0.988 91 E CA 1.214 57.621 56.400 0.011 0.000 0.804 91 E CB 0.020 29.725 29.700 0.008 0.000 0.745 91 E HN 0.477 nan 8.360 nan 0.000 0.458 92 K N -0.602 119.797 120.400 -0.001 0.000 2.262 92 K HA 0.132 4.452 4.320 -0.000 0.000 0.200 92 K C -0.520 176.082 176.600 0.004 0.000 1.049 92 K CA 0.755 57.032 56.287 -0.017 0.000 0.979 92 K CB 0.497 33.017 32.500 0.032 0.000 0.773 92 K HN 0.122 nan 8.250 nan 0.000 0.474 93 A N -0.082 122.773 122.820 0.057 0.000 2.540 93 A HA 0.307 4.627 4.320 -0.000 0.000 0.297 93 A C -0.504 177.146 177.584 0.111 0.000 1.056 93 A CA -0.745 51.365 52.037 0.122 0.000 0.700 93 A CB 0.335 19.455 19.000 0.201 0.000 1.280 93 A HN 0.175 nan 8.150 nan 0.000 0.398 94 F N 2.509 122.444 119.950 -0.025 0.000 2.094 94 F HA 0.520 5.047 4.527 -0.000 0.000 0.291 94 F C 0.831 176.616 175.800 -0.026 0.000 1.109 94 F CA 1.569 59.547 58.000 -0.038 0.000 1.221 94 F CB 0.191 39.147 39.000 -0.074 0.000 1.014 94 F HN 1.159 nan 8.300 nan 0.000 0.473 95 A N -0.831 122.072 122.820 0.138 0.000 2.547 95 A HA 0.615 4.935 4.320 -0.000 0.000 0.300 95 A C -0.068 177.581 177.584 0.109 0.000 1.061 95 A CA -0.153 51.896 52.037 0.020 0.000 0.808 95 A CB -0.011 18.944 19.000 -0.075 0.000 1.304 95 A HN 0.586 nan 8.150 nan 0.000 0.393 96 A N 1.027 123.879 122.820 0.053 0.000 2.251 96 A HA 0.585 4.905 4.320 -0.000 0.000 0.209 96 A C 1.396 179.003 177.584 0.038 0.000 1.187 96 A CA 1.562 53.616 52.037 0.028 0.000 0.823 96 A CB -0.565 18.421 19.000 -0.023 0.000 0.846 96 A HN 2.863 nan 8.150 nan 0.000 0.486 97 G N -2.252 106.594 108.800 0.076 0.000 2.334 97 G HA2 0.501 4.461 3.960 -0.000 0.000 0.315 97 G HA3 0.501 4.461 3.960 -0.000 0.000 0.315 97 G C -0.184 174.826 174.900 0.182 0.000 1.284 97 G CA -0.341 44.836 45.100 0.129 0.000 0.985 97 G HN 1.270 nan 8.290 nan 0.000 0.504 98 A N -0.592 122.384 122.820 0.258 0.000 2.287 98 A HA 0.617 4.937 4.320 -0.000 0.000 0.273 98 A C 0.287 177.972 177.584 0.168 0.000 1.091 98 A CA 0.335 52.574 52.037 0.337 0.000 0.817 98 A CB 0.510 19.648 19.000 0.231 0.000 1.069 98 A HN 0.761 nan 8.150 nan 0.000 0.492 99 D N 0.905 121.397 120.400 0.154 0.000 2.336 99 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 99 D C 0.925 177.286 176.300 0.101 0.000 1.213 99 D CA -0.057 53.997 54.000 0.091 0.000 0.870 99 D CB 0.442 41.279 40.800 0.060 0.000 1.076 99 D HN 0.420 nan 8.370 nan 0.000 0.483 100 I N 3.784 124.398 120.570 0.073 0.000 2.286 100 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 100 I C 2.495 178.646 176.117 0.058 0.000 1.115 100 I CA 1.002 62.341 61.300 0.064 0.000 1.392 100 I CB -0.018 38.006 38.000 0.041 0.000 1.065 100 I HN 0.345 nan 8.210 nan 0.000 0.418 101 K N 0.576 121.005 120.400 0.048 0.000 2.097 101 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 101 K C 1.993 178.620 176.600 0.046 0.000 1.049 101 K CA 1.394 57.704 56.287 0.039 0.000 0.933 101 K CB -0.045 32.475 32.500 0.033 0.000 0.717 101 K HN 0.360 nan 8.250 nan 0.000 0.442 102 E N -0.084 120.158 120.200 0.070 0.000 2.208 102 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 102 E C 1.830 178.485 176.600 0.092 0.000 0.988 102 E CA 0.928 57.381 56.400 0.087 0.000 0.828 102 E CB 0.107 29.883 29.700 0.127 0.000 0.763 102 E HN 0.341 nan 8.360 nan 0.000 0.478 103 M N 0.019 119.692 119.600 0.121 0.000 2.435 103 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 103 M C 2.270 178.567 176.300 -0.004 0.000 1.104 103 M CA 0.550 55.908 55.300 0.097 0.000 1.140 103 M CB -0.041 32.690 32.600 0.218 0.000 1.372 103 M HN 0.026 nan 8.290 nan 0.000 0.456 104 Q N 1.500 121.310 119.800 0.017 0.000 2.197 104 Q HA -0.216 4.124 4.340 -0.000 0.000 0.211 104 Q C 0.703 176.690 176.000 -0.021 0.000 0.993 104 Q CA 1.512 57.316 55.803 0.002 0.000 0.883 104 Q CB 0.017 28.762 28.738 0.011 0.000 0.916 104 Q HN 0.524 nan 8.270 nan 0.000 0.418 105 N N 0.112 118.788 118.700 -0.041 0.000 2.214 105 N HA 0.058 4.798 4.740 -0.000 0.000 0.214 105 N C -0.561 174.899 175.510 -0.084 0.000 1.132 105 N CA 0.065 53.087 53.050 -0.048 0.000 0.856 105 N CB 0.445 38.911 38.487 -0.035 0.000 1.020 105 N HN 0.058 nan 8.380 nan 0.000 0.509 106 R N 1.098 121.516 120.500 -0.137 0.000 2.539 106 R HA 0.212 4.552 4.340 -0.000 0.000 0.275 106 R C 1.027 177.253 176.300 -0.123 0.000 1.077 106 R CA 0.118 56.092 56.100 -0.210 0.000 1.097 106 R CB 0.253 30.297 30.300 -0.427 0.000 1.018 106 R HN 0.148 nan 8.270 nan 0.000 0.483 107 T N -2.392 112.097 114.554 -0.109 0.000 2.919 107 T HA 0.283 4.633 4.350 -0.000 0.000 0.282 107 T C 0.999 175.696 174.700 -0.004 0.000 1.020 107 T CA -0.760 61.326 62.100 -0.023 0.000 0.994 107 T CB 0.620 69.487 68.868 -0.002 0.000 1.180 107 T HN 0.418 nan 8.240 nan 0.000 0.566 108 F N 1.485 121.417 119.950 -0.029 0.000 2.113 108 F HA 0.027 4.554 4.527 -0.000 0.000 0.297 108 F C 2.443 178.262 175.800 0.030 0.000 1.103 108 F CA 1.406 59.407 58.000 0.000 0.000 1.248 108 F CB -0.736 38.260 39.000 -0.007 0.000 0.999 108 F HN 0.545 nan 8.300 nan 0.000 0.475 109 Q N 0.479 120.159 119.800 -0.199 0.000 2.224 109 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 109 Q C 1.797 177.684 176.000 -0.188 0.000 0.970 109 Q CA 1.579 57.241 55.803 -0.235 0.000 0.865 109 Q CB -0.430 28.284 28.738 -0.039 0.000 0.922 109 Q HN 0.406 nan 8.270 nan 0.000 0.445 110 D N -0.453 119.848 120.400 -0.164 0.000 2.084 110 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 110 D C 1.807 177.993 176.300 -0.191 0.000 0.985 110 D CA 1.037 54.939 54.000 -0.164 0.000 0.826 110 D CB -0.419 40.265 40.800 -0.194 0.000 0.978 110 D HN 0.257 nan 8.370 nan 0.000 0.456 111 C N 0.365 119.527 119.300 -0.230 0.000 2.398 111 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 111 C C 2.519 177.437 174.990 -0.121 0.000 1.222 111 C CA 0.286 59.218 59.018 -0.143 0.000 1.746 111 C CB -1.151 26.544 27.740 -0.075 0.000 2.039 111 C HN 0.341 nan 8.230 nan 0.000 0.470 112 Y N 1.949 122.036 120.300 -0.356 0.000 2.084 112 Y HA -0.187 4.363 4.550 -0.000 0.000 0.279 112 Y C 2.808 178.604 175.900 -0.173 0.000 1.119 112 Y CA 2.252 60.167 58.100 -0.309 0.000 1.101 112 Y CB -0.610 37.534 38.460 -0.527 0.000 0.989 112 Y HN 0.233 nan 8.280 nan 0.000 0.484 113 S N -0.546 115.127 115.700 -0.044 0.000 2.400 113 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 113 S C 1.934 176.488 174.600 -0.077 0.000 1.025 113 S CA 1.168 59.343 58.200 -0.040 0.000 0.993 113 S CB -0.878 62.317 63.200 -0.008 0.000 0.808 113 S HN 0.648 nan 8.310 nan 0.000 0.478 114 G N 0.580 109.332 108.800 -0.080 0.000 3.042 114 G HA2 0.129 4.089 3.960 -0.000 0.000 0.212 114 G HA3 0.129 4.089 3.960 -0.000 0.000 0.212 114 G C 0.148 175.037 174.900 -0.019 0.000 1.166 114 G CA -0.461 44.617 45.100 -0.037 0.000 0.767 114 G HN 0.450 nan 8.290 nan 0.000 0.546 115 K N -0.605 119.736 120.400 -0.097 0.000 3.071 115 K HA -0.232 4.088 4.320 -0.000 0.000 0.262 115 K C -0.006 176.586 176.600 -0.012 0.000 0.977 115 K CA -0.028 56.188 56.287 -0.119 0.000 0.721 115 K CB -1.785 30.636 32.500 -0.132 0.000 1.293 115 K HN 0.265 nan 8.250 nan 0.000 0.475 116 F N 1.639 121.499 119.950 -0.151 0.000 2.604 116 F HA -0.144 4.383 4.527 -0.000 0.000 0.390 116 F C 1.547 177.240 175.800 -0.177 0.000 1.053 116 F CA 1.116 59.038 58.000 -0.130 0.000 1.256 116 F CB 0.121 39.043 39.000 -0.130 0.000 0.996 116 F HN 0.291 nan 8.300 nan 0.000 0.564 117 L N 3.603 124.487 121.223 -0.566 0.000 4.496 117 L HA -0.350 3.990 4.340 -0.000 0.000 0.419 117 L C 1.740 178.469 176.870 -0.236 0.000 1.139 117 L CA 0.840 55.274 54.840 -0.677 0.000 0.975 117 L CB -2.074 39.268 42.059 -1.195 0.000 2.099 117 L HN 0.747 nan 8.230 nan 0.000 0.818 118 S N -0.566 115.034 115.700 -0.167 0.000 2.419 118 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 118 S C 1.371 175.841 174.600 -0.218 0.000 1.016 118 S CA 1.866 59.933 58.200 -0.221 0.000 0.974 118 S CB -0.159 62.842 63.200 -0.332 0.000 0.786 118 S HN 0.723 nan 8.310 nan 0.000 0.492 119 H N -1.974 117.177 119.070 0.136 0.000 2.539 119 H HA 0.187 4.743 4.556 -0.000 0.000 0.269 119 H C 1.062 176.506 175.328 0.193 0.000 0.980 119 H CA 0.257 56.387 56.048 0.136 0.000 1.152 119 H CB -0.059 29.745 29.762 0.070 0.000 1.407 119 H HN 0.394 nan 8.280 nan 0.000 0.564 120 W N 1.839 123.150 121.300 0.018 0.000 2.358 120 W HA -0.143 4.517 4.660 -0.000 0.000 0.303 120 W C 1.052 177.583 176.519 0.019 0.000 1.208 120 W CA 1.725 59.066 57.345 -0.007 0.000 1.274 120 W CB -0.117 29.298 29.460 -0.076 0.000 1.138 120 W HN 0.329 nan 8.180 nan 0.000 0.515 121 D N -2.275 118.273 120.400 0.247 0.000 2.561 121 D HA -0.074 4.566 4.640 -0.000 0.000 0.232 121 D C 1.566 177.930 176.300 0.106 0.000 1.198 121 D CA 0.152 54.237 54.000 0.143 0.000 0.826 121 D CB -1.534 39.325 40.800 0.099 0.000 0.992 121 D HN 0.305 nan 8.370 nan 0.000 0.490 122 H N 0.667 119.774 119.070 0.062 0.000 2.462 122 H HA 0.009 4.565 4.556 -0.000 0.000 0.292 122 H C 1.716 177.065 175.328 0.035 0.000 1.049 122 H CA 0.513 56.592 56.048 0.052 0.000 1.334 122 H CB 0.240 30.042 29.762 0.067 0.000 1.404 122 H HN 0.305 nan 8.280 nan 0.000 0.544 123 I N 1.797 122.361 120.570 -0.010 0.000 2.423 123 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 123 I C 2.034 178.100 176.117 -0.085 0.000 1.151 123 I CA 1.808 63.083 61.300 -0.041 0.000 1.421 123 I CB -0.190 37.819 38.000 0.015 0.000 1.079 123 I HN 0.342 nan 8.210 nan 0.000 0.431 124 T N -2.485 112.026 114.554 -0.071 0.000 3.160 124 T HA 0.003 4.353 4.350 -0.000 0.000 0.257 124 T C 1.687 176.333 174.700 -0.090 0.000 1.147 124 T CA 0.281 62.347 62.100 -0.055 0.000 1.064 124 T CB -0.327 68.527 68.868 -0.022 0.000 0.949 124 T HN 0.412 nan 8.240 nan 0.000 0.526 125 R N -0.020 120.366 120.500 -0.190 0.000 2.265 125 R HA 0.289 4.629 4.340 -0.000 0.000 0.194 125 R C 0.113 176.318 176.300 -0.157 0.000 0.931 125 R CA -0.211 55.772 56.100 -0.195 0.000 1.032 125 R CB 0.214 30.316 30.300 -0.329 0.000 0.980 125 R HN 0.376 nan 8.270 nan 0.000 0.497 126 I N 2.198 122.674 120.570 -0.157 0.000 2.556 126 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 126 I C 1.261 177.358 176.117 -0.032 0.000 1.114 126 I CA 0.603 61.861 61.300 -0.069 0.000 1.418 126 I CB 0.966 38.945 38.000 -0.036 0.000 1.394 126 I HN 0.013 nan 8.210 nan 0.000 0.552 127 K N 4.392 124.785 120.400 -0.012 0.000 2.356 127 K HA 0.097 4.417 4.320 -0.000 0.000 0.195 127 K C 0.325 176.924 176.600 -0.001 0.000 1.037 127 K CA 0.281 56.565 56.287 -0.004 0.000 1.014 127 K CB 0.299 32.800 32.500 0.002 0.000 0.815 127 K HN 0.447 nan 8.250 nan 0.000 0.507 128 K N 2.305 122.707 120.400 0.004 0.000 2.249 128 K HA 0.174 4.494 4.320 -0.000 0.000 0.280 128 K C -2.578 174.016 176.600 -0.010 0.000 1.033 128 K CA -2.100 54.186 56.287 -0.002 0.000 0.946 128 K CB 0.661 33.166 32.500 0.008 0.000 1.005 128 K HN -0.160 nan 8.250 nan 0.000 0.469 129 P HA -0.019 nan 4.420 nan 0.000 0.266 129 P C -0.762 176.518 177.300 -0.033 0.000 1.195 129 P CA -0.134 62.951 63.100 -0.025 0.000 0.768 129 P CB 0.523 32.204 31.700 -0.032 0.000 0.838 130 V N 4.753 124.652 119.914 -0.026 0.000 2.487 130 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 130 V C 0.335 176.407 176.094 -0.036 0.000 1.028 130 V CA -0.493 61.793 62.300 -0.023 0.000 0.860 130 V CB 1.584 33.411 31.823 0.006 0.000 0.991 130 V HN 0.378 nan 8.190 nan 0.000 0.427 131 I N 3.838 124.370 120.570 -0.065 0.000 2.378 131 I HA 0.664 4.834 4.170 -0.000 0.000 0.291 131 I C 0.420 176.510 176.117 -0.046 0.000 0.992 131 I CA -0.586 60.647 61.300 -0.110 0.000 1.154 131 I CB 1.874 39.731 38.000 -0.239 0.000 1.315 131 I HN 0.693 nan 8.210 nan 0.000 0.448 132 A N 5.347 128.163 122.820 -0.006 0.000 2.289 132 A HA 0.746 5.066 4.320 -0.000 0.000 0.298 132 A C 0.120 177.742 177.584 0.064 0.000 1.208 132 A CA -0.438 51.641 52.037 0.069 0.000 0.845 132 A CB 0.676 19.664 19.000 -0.020 0.000 1.125 132 A HN 0.811 nan 8.150 nan 0.000 0.517 133 A N 3.392 126.303 122.820 0.152 0.000 2.540 133 A HA 0.543 4.862 4.320 -0.000 0.000 0.340 133 A C -0.309 177.387 177.584 0.187 0.000 1.424 133 A CA -0.346 51.793 52.037 0.169 0.000 0.940 133 A CB -0.125 18.962 19.000 0.145 0.000 1.149 133 A HN 0.804 nan 8.150 nan 0.000 0.505 134 V N 3.839 123.783 119.914 0.050 0.000 2.389 134 V HA 0.187 4.307 4.120 -0.000 0.000 0.264 134 V C -0.081 176.013 176.094 -0.000 0.000 1.049 134 V CA -0.418 61.831 62.300 -0.085 0.000 0.932 134 V CB 0.520 32.093 31.823 -0.417 0.000 1.011 134 V HN 0.786 nan 8.190 nan 0.000 0.475 135 N N 3.454 122.189 118.700 0.059 0.000 2.321 135 N HA 0.662 5.402 4.740 -0.000 0.000 0.299 135 N C 0.477 175.962 175.510 -0.042 0.000 1.048 135 N CA 0.966 54.025 53.050 0.015 0.000 0.836 135 N CB 2.089 40.607 38.487 0.051 0.000 1.269 135 N HN 0.905 nan 8.380 nan 0.000 0.486 136 G N 1.430 110.150 108.800 -0.134 0.000 2.547 136 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.271 136 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.271 136 G C -0.736 173.985 174.900 -0.298 0.000 1.209 136 G CA -0.127 44.818 45.100 -0.257 0.000 0.959 136 G HN 0.500 nan 8.290 nan 0.000 0.563 137 Y N 1.165 121.422 120.300 -0.071 0.000 2.511 137 Y HA 0.425 4.975 4.550 -0.000 0.000 0.332 137 Y C 1.098 176.940 175.900 -0.097 0.000 1.177 137 Y CA 0.523 58.568 58.100 -0.090 0.000 1.422 137 Y CB 1.124 39.567 38.460 -0.027 0.000 1.271 137 Y HN 1.189 nan 8.280 nan 0.000 0.550 138 A N 5.768 128.577 122.820 -0.019 0.000 3.127 138 A HA 0.611 4.931 4.320 -0.000 0.000 0.319 138 A C -1.207 176.406 177.584 0.048 0.000 1.104 138 A CA -0.554 51.452 52.037 -0.051 0.000 0.802 138 A CB -0.382 18.299 19.000 -0.530 0.000 1.193 138 A HN 0.694 nan 8.150 nan 0.000 0.479 139 L N 1.041 122.334 121.223 0.116 0.000 2.342 139 L HA 0.827 5.167 4.340 -0.000 0.000 0.271 139 L C 1.310 178.248 176.870 0.114 0.000 1.008 139 L CA -0.262 54.640 54.840 0.103 0.000 0.818 139 L CB 1.510 43.596 42.059 0.044 0.000 1.296 139 L HN 0.913 nan 8.230 nan 0.000 0.427 140 G N 1.639 110.504 108.800 0.108 0.000 2.651 140 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.315 140 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.315 140 G C 0.910 175.919 174.900 0.182 0.000 1.258 140 G CA 0.468 45.638 45.100 0.117 0.000 1.002 140 G HN 1.058 nan 8.290 nan 0.000 0.551 141 G N 0.406 109.362 108.800 0.259 0.000 2.485 141 G HA2 0.159 4.119 3.960 -0.000 0.000 0.221 141 G HA3 0.159 4.119 3.960 -0.000 0.000 0.221 141 G C 1.803 176.880 174.900 0.296 0.000 1.115 141 G CA 2.013 47.400 45.100 0.479 0.000 0.751 141 G HN 1.737 nan 8.290 nan 0.000 0.567 142 G N -0.236 108.696 108.800 0.219 0.000 2.402 142 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 142 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 142 G C 1.922 176.996 174.900 0.290 0.000 1.162 142 G CA 1.223 46.479 45.100 0.260 0.000 0.777 142 G HN 0.467 nan 8.290 nan 0.000 0.539 143 C N 0.625 120.052 119.300 0.211 0.000 2.432 143 C HA 0.019 4.479 4.460 -0.000 0.000 0.277 143 C C 2.823 177.919 174.990 0.176 0.000 1.249 143 C CA 1.501 60.643 59.018 0.207 0.000 1.725 143 C CB -0.890 26.980 27.740 0.217 0.000 2.028 143 C HN 0.614 nan 8.230 nan 0.000 0.477 144 E N 0.036 120.345 120.200 0.181 0.000 2.085 144 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 144 E C 1.928 178.624 176.600 0.160 0.000 0.994 144 E CA 1.423 57.921 56.400 0.162 0.000 0.801 144 E CB -0.364 29.464 29.700 0.214 0.000 0.743 144 E HN 0.600 nan 8.360 nan 0.000 0.453 145 L N 0.994 122.335 121.223 0.198 0.000 2.046 145 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 145 L C 2.227 179.215 176.870 0.197 0.000 1.077 145 L CA 2.017 56.965 54.840 0.180 0.000 0.747 145 L CB -0.621 41.544 42.059 0.176 0.000 0.896 145 L HN 0.030 nan 8.230 nan 0.000 0.432 146 A N -0.728 122.196 122.820 0.172 0.000 1.933 146 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 146 A C 2.267 179.858 177.584 0.012 0.000 1.175 146 A CA 2.092 54.109 52.037 -0.034 0.000 0.628 146 A CB -0.571 18.259 19.000 -0.284 0.000 0.814 146 A HN 0.547 nan 8.150 nan 0.000 0.444 147 M N -1.360 118.260 119.600 0.033 0.000 2.319 147 M HA -0.003 4.477 4.480 -0.000 0.000 0.265 147 M C 2.097 178.385 176.300 -0.019 0.000 1.068 147 M CA 1.067 56.361 55.300 -0.010 0.000 1.118 147 M CB -0.313 32.276 32.600 -0.017 0.000 1.395 147 M HN 0.400 nan 8.290 nan 0.000 0.435 148 M N -0.684 118.928 119.600 0.019 0.000 2.476 148 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 148 M C 0.734 177.037 176.300 0.006 0.000 1.079 148 M CA 0.232 55.538 55.300 0.010 0.000 1.104 148 M CB -0.317 32.307 32.600 0.040 0.000 1.409 148 M HN 0.263 nan 8.290 nan 0.000 0.467 149 C N 1.299 120.610 119.300 0.019 0.000 2.656 149 C HA 0.013 4.473 4.460 -0.000 0.000 0.391 149 C C 1.734 176.723 174.990 -0.002 0.000 1.300 149 C CA -0.900 58.128 59.018 0.017 0.000 2.302 149 C CB 0.448 28.209 27.740 0.034 0.000 2.655 149 C HN 0.503 nan 8.230 nan 0.000 0.656 150 D N 0.420 120.819 120.400 -0.002 0.000 2.123 150 D HA 0.062 4.702 4.640 -0.000 0.000 0.200 150 D C 0.345 176.650 176.300 0.007 0.000 0.976 150 D CA 1.513 55.515 54.000 0.003 0.000 0.831 150 D CB 0.177 40.978 40.800 0.002 0.000 0.974 150 D HN 0.499 nan 8.370 nan 0.000 0.469 151 I N 0.526 121.093 120.570 -0.006 0.000 2.647 151 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 151 I C -0.676 175.454 176.117 0.022 0.000 1.078 151 I CA -0.718 60.590 61.300 0.013 0.000 1.048 151 I CB 3.010 40.993 38.000 -0.028 0.000 1.239 151 I HN -0.314 nan 8.210 nan 0.000 0.421 152 I N 4.981 125.610 120.570 0.100 0.000 2.436 152 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 152 I C -1.326 175.003 176.117 0.354 0.000 1.010 152 I CA -0.731 60.648 61.300 0.131 0.000 1.098 152 I CB 1.696 39.731 38.000 0.058 0.000 1.266 152 I HN 0.332 nan 8.210 nan 0.000 0.434 153 Y N 4.068 124.416 120.300 0.080 0.000 2.409 153 Y HA 0.743 5.293 4.550 -0.000 0.000 0.339 153 Y C 0.245 176.230 175.900 0.141 0.000 1.033 153 Y CA -1.494 56.689 58.100 0.138 0.000 1.094 153 Y CB 2.146 40.740 38.460 0.222 0.000 1.210 153 Y HN 0.554 nan 8.280 nan 0.000 0.456 154 A N 1.662 124.626 122.820 0.239 0.000 2.386 154 A HA 0.761 5.081 4.320 -0.000 0.000 0.311 154 A C 0.092 177.763 177.584 0.145 0.000 1.068 154 A CA -0.341 51.821 52.037 0.208 0.000 0.743 154 A CB 0.837 20.011 19.000 0.290 0.000 1.258 154 A HN 0.859 nan 8.150 nan 0.000 0.429 155 G N -0.077 108.792 108.800 0.115 0.000 2.569 155 G HA2 0.398 4.358 3.960 -0.000 0.000 0.249 155 G HA3 0.398 4.358 3.960 -0.000 0.000 0.249 155 G C 0.355 175.282 174.900 0.046 0.000 1.216 155 G CA -0.135 45.017 45.100 0.088 0.000 0.845 155 G HN 0.853 nan 8.290 nan 0.000 0.568 156 E N -0.093 120.127 120.200 0.033 0.000 2.209 156 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 156 E C 1.528 178.126 176.600 -0.004 0.000 0.993 156 E CA 0.841 57.246 56.400 0.009 0.000 0.819 156 E CB 0.156 29.859 29.700 0.006 0.000 0.745 156 E HN 0.265 nan 8.360 nan 0.000 0.477 157 K N -0.028 120.360 120.400 -0.021 0.000 2.410 157 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 157 K C 0.012 176.551 176.600 -0.101 0.000 1.023 157 K CA -0.066 56.186 56.287 -0.058 0.000 1.149 157 K CB 0.821 33.276 32.500 -0.074 0.000 0.859 157 K HN -0.003 nan 8.250 nan 0.000 0.514 158 A N 1.402 124.181 122.820 -0.069 0.000 2.425 158 A HA 0.178 4.498 4.320 -0.000 0.000 0.242 158 A C -0.167 177.345 177.584 -0.121 0.000 1.077 158 A CA 0.242 52.191 52.037 -0.147 0.000 0.781 158 A CB 0.378 19.313 19.000 -0.109 0.000 1.020 158 A HN 0.279 nan 8.150 nan 0.000 0.494 159 Q N -0.123 119.519 119.800 -0.263 0.000 2.289 159 Q HA 0.547 4.887 4.340 -0.000 0.000 0.270 159 Q C -1.927 173.968 176.000 -0.176 0.000 1.038 159 Q CA -0.191 55.571 55.803 -0.069 0.000 0.812 159 Q CB 2.167 30.904 28.738 -0.001 0.000 1.300 159 Q HN 0.663 nan 8.270 nan 0.000 0.427 160 F N 0.095 120.076 119.950 0.052 0.000 2.522 160 F HA 0.886 5.413 4.527 -0.000 0.000 0.324 160 F C 0.715 176.549 175.800 0.057 0.000 1.077 160 F CA -0.490 57.538 58.000 0.047 0.000 0.944 160 F CB 2.501 41.504 39.000 0.004 0.000 1.175 160 F HN 0.580 nan 8.300 nan 0.000 0.468 161 G N 1.150 110.095 108.800 0.242 0.000 2.523 161 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 161 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 161 G C -2.151 172.820 174.900 0.119 0.000 1.450 161 G CA -0.797 44.395 45.100 0.153 0.000 0.790 161 G HN 0.291 nan 8.290 nan 0.000 0.496 162 Q N 0.795 120.645 119.800 0.084 0.000 2.907 162 Q HA 0.261 4.601 4.340 -0.000 0.000 0.262 162 Q C -2.167 173.860 176.000 0.046 0.000 0.997 162 Q CA -1.583 54.260 55.803 0.066 0.000 0.797 162 Q CB 2.596 31.368 28.738 0.056 0.000 1.228 162 Q HN 0.482 nan 8.270 nan 0.000 0.466 163 P HA -0.009 nan 4.420 nan 0.000 0.249 163 P C 0.309 177.621 177.300 0.020 0.000 1.241 163 P CA 0.319 63.433 63.100 0.024 0.000 0.781 163 P CB 0.621 32.327 31.700 0.010 0.000 1.088 164 E N 0.183 120.397 120.200 0.024 0.000 2.160 164 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 164 E C 1.745 178.355 176.600 0.016 0.000 0.991 164 E CA 0.828 57.239 56.400 0.019 0.000 0.810 164 E CB -0.942 28.767 29.700 0.015 0.000 0.742 164 E HN 0.210 nan 8.360 nan 0.000 0.466 165 I N 0.227 120.806 120.570 0.016 0.000 2.361 165 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 165 I C 1.519 177.643 176.117 0.012 0.000 1.133 165 I CA 1.141 62.449 61.300 0.013 0.000 1.413 165 I CB 0.042 38.050 38.000 0.013 0.000 1.073 165 I HN 0.095 nan 8.210 nan 0.000 0.424 166 L N -0.576 120.654 121.223 0.011 0.000 2.376 166 L HA -0.094 4.246 4.340 -0.000 0.000 0.219 166 L C 1.727 178.602 176.870 0.008 0.000 1.133 166 L CA 0.688 55.533 54.840 0.008 0.000 0.816 166 L CB -0.465 41.597 42.059 0.006 0.000 0.933 166 L HN 0.236 nan 8.230 nan 0.000 0.449 167 L N -0.640 120.590 121.223 0.011 0.000 2.640 167 L HA 0.295 4.635 4.340 -0.000 0.000 0.230 167 L C 1.280 178.159 176.870 0.015 0.000 1.123 167 L CA 0.308 55.156 54.840 0.013 0.000 0.900 167 L CB 0.041 42.110 42.059 0.017 0.000 1.146 167 L HN 0.377 nan 8.230 nan 0.000 0.484 168 G N 0.570 109.378 108.800 0.013 0.000 2.137 168 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.237 168 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.237 168 G C 0.184 175.095 174.900 0.018 0.000 1.002 168 G CA 0.560 45.668 45.100 0.013 0.000 0.702 168 G HN 0.336 nan 8.290 nan 0.000 0.515 169 T N -0.739 113.826 114.554 0.019 0.000 2.716 169 T HA 0.768 5.118 4.350 -0.000 0.000 0.286 169 T C -0.104 174.606 174.700 0.015 0.000 1.052 169 T CA -0.061 62.051 62.100 0.022 0.000 1.024 169 T CB 1.504 70.389 68.868 0.028 0.000 1.349 169 T HN 1.217 nan 8.240 nan 0.000 0.525 170 I N -0.555 120.022 120.570 0.012 0.000 2.957 170 I HA 0.783 4.953 4.170 -0.000 0.000 0.310 170 I C -2.854 173.259 176.117 -0.007 0.000 1.063 170 I CA -3.194 58.110 61.300 0.006 0.000 1.033 170 I CB 1.997 40.002 38.000 0.008 0.000 1.230 170 I HN 0.351 nan 8.210 nan 0.000 0.447 171 P HA 0.159 nan 4.420 nan 0.000 0.265 171 P C 0.266 177.537 177.300 -0.048 0.000 1.193 171 P CA 0.133 63.223 63.100 -0.016 0.000 0.765 171 P CB 0.700 32.404 31.700 0.006 0.000 0.823 172 G N 1.768 110.502 108.800 -0.110 0.000 3.519 172 G HA2 0.380 4.340 3.960 -0.000 0.000 0.269 172 G HA3 0.380 4.340 3.960 -0.000 0.000 0.269 172 G C 0.423 175.207 174.900 -0.194 0.000 1.028 172 G CA 0.108 45.111 45.100 -0.161 0.000 0.809 172 G HN 0.594 nan 8.290 nan 0.000 0.521 173 A N -0.348 122.407 122.820 -0.110 0.000 2.992 173 A HA 0.592 4.912 4.320 -0.000 0.000 0.263 173 A C 1.214 178.820 177.584 0.037 0.000 0.928 173 A CA 0.547 52.570 52.037 -0.023 0.000 1.061 173 A CB -0.359 18.703 19.000 0.104 0.000 1.173 173 A HN 1.442 nan 8.150 nan 0.000 0.482 174 G N -1.182 107.619 108.800 0.003 0.000 2.141 174 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.231 174 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.231 174 G C 1.192 176.093 174.900 0.002 0.000 0.984 174 G CA 0.528 45.627 45.100 -0.000 0.000 0.660 174 G HN 1.501 nan 8.290 nan 0.000 0.525 175 G N 0.051 108.860 108.800 0.015 0.000 2.448 175 G HA2 0.163 4.123 3.960 -0.000 0.000 0.218 175 G HA3 0.163 4.123 3.960 -0.000 0.000 0.218 175 G C 1.696 176.601 174.900 0.008 0.000 1.135 175 G CA 2.155 47.269 45.100 0.023 0.000 0.784 175 G HN 1.420 nan 8.290 nan 0.000 0.543 176 T N -3.026 111.529 114.554 0.001 0.000 3.081 176 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 176 T C 1.947 176.643 174.700 -0.007 0.000 1.100 176 T CA 0.529 62.629 62.100 -0.000 0.000 1.038 176 T CB 0.287 69.157 68.868 0.002 0.000 0.962 176 T HN 0.142 nan 8.240 nan 0.000 0.516 177 Q N 1.195 120.985 119.800 -0.016 0.000 2.514 177 Q HA 0.310 4.650 4.340 -0.000 0.000 0.208 177 Q C 2.503 178.466 176.000 -0.060 0.000 0.938 177 Q CA 0.532 56.318 55.803 -0.028 0.000 0.892 177 Q CB -0.064 28.658 28.738 -0.027 0.000 1.050 177 Q HN 0.472 nan 8.270 nan 0.000 0.595 178 R N 0.524 120.972 120.500 -0.086 0.000 2.115 178 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 178 R C 2.269 178.502 176.300 -0.111 0.000 1.100 178 R CA 0.527 56.538 56.100 -0.149 0.000 0.980 178 R CB -0.211 30.001 30.300 -0.147 0.000 0.875 178 R HN 0.067 nan 8.270 nan 0.000 0.445 179 L N 0.871 122.057 121.223 -0.062 0.000 2.005 179 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 179 L C 1.916 178.760 176.870 -0.042 0.000 1.072 179 L CA 2.013 56.824 54.840 -0.049 0.000 0.744 179 L CB -0.851 41.197 42.059 -0.019 0.000 0.895 179 L HN 0.038 nan 8.230 nan 0.000 0.433 180 T N -0.116 114.422 114.554 -0.026 0.000 2.699 180 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 180 T C 1.944 176.642 174.700 -0.004 0.000 1.036 180 T CA 1.917 64.010 62.100 -0.011 0.000 1.147 180 T CB -0.342 68.525 68.868 -0.002 0.000 0.862 180 T HN 0.362 nan 8.240 nan 0.000 0.446 181 R N 0.766 121.260 120.500 -0.009 0.000 2.189 181 R HA 0.143 4.483 4.340 -0.000 0.000 0.223 181 R C 2.541 178.864 176.300 0.039 0.000 1.092 181 R CA 1.052 57.173 56.100 0.035 0.000 0.989 181 R CB -0.207 30.105 30.300 0.020 0.000 0.876 181 R HN 0.391 nan 8.270 nan 0.000 0.457 182 A N -0.192 122.615 122.820 -0.021 0.000 2.014 182 A HA 0.083 4.403 4.320 -0.000 0.000 0.210 182 A C 1.937 179.504 177.584 -0.029 0.000 1.188 182 A CA 0.294 52.317 52.037 -0.022 0.000 0.731 182 A CB 0.389 19.345 19.000 -0.073 0.000 0.858 182 A HN 0.102 nan 8.150 nan 0.000 0.464 183 V N -1.080 118.812 119.914 -0.037 0.000 3.431 183 V HA 0.426 4.546 4.120 -0.000 0.000 0.253 183 V C 1.054 177.136 176.094 -0.021 0.000 1.184 183 V CA 1.179 63.455 62.300 -0.039 0.000 1.104 183 V CB -0.027 31.763 31.823 -0.055 0.000 0.799 183 V HN 1.144 nan 8.190 nan 0.000 0.462 184 G N 0.132 108.926 108.800 -0.009 0.000 2.629 184 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 184 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 184 G C 0.239 175.137 174.900 -0.002 0.000 1.232 184 G CA 0.149 45.247 45.100 -0.002 0.000 0.803 184 G HN 0.142 nan 8.290 nan 0.000 0.638 185 K N 0.023 120.424 120.400 0.002 0.000 2.057 185 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 185 K C 2.788 179.389 176.600 0.001 0.000 1.049 185 K CA 2.339 58.628 56.287 0.002 0.000 0.931 185 K CB -0.316 32.187 32.500 0.004 0.000 0.714 185 K HN 0.585 nan 8.250 nan 0.000 0.440 186 S N 0.592 116.292 115.700 -0.000 0.000 2.348 186 S HA -0.158 4.312 4.470 -0.000 0.000 0.221 186 S C 1.920 176.520 174.600 -0.000 0.000 1.033 186 S CA 1.300 59.500 58.200 -0.000 0.000 1.010 186 S CB -0.337 62.862 63.200 -0.001 0.000 0.891 186 S HN 0.352 nan 8.310 nan 0.000 0.442 187 L N 1.811 123.032 121.223 -0.003 0.000 2.056 187 L HA 0.173 4.513 4.340 -0.000 0.000 0.207 187 L C 2.560 179.429 176.870 -0.001 0.000 1.078 187 L CA 2.067 56.905 54.840 -0.003 0.000 0.749 187 L CB -1.401 40.652 42.059 -0.011 0.000 0.901 187 L HN 0.353 nan 8.230 nan 0.000 0.433 188 A N -0.716 122.102 122.820 -0.003 0.000 1.865 188 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 188 A C 2.253 179.841 177.584 0.006 0.000 1.191 188 A CA 2.292 54.329 52.037 -0.000 0.000 0.623 188 A CB -0.607 18.392 19.000 -0.003 0.000 0.826 188 A HN 0.467 nan 8.150 nan 0.000 0.444 189 M N -0.871 118.732 119.600 0.005 0.000 2.108 189 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 189 M C 2.093 178.399 176.300 0.009 0.000 1.066 189 M CA 2.000 57.304 55.300 0.007 0.000 1.107 189 M CB -1.232 31.371 32.600 0.005 0.000 1.356 189 M HN 0.707 nan 8.290 nan 0.000 0.406 190 E N -0.008 120.197 120.200 0.009 0.000 2.077 190 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 190 E C 2.048 178.658 176.600 0.017 0.000 0.989 190 E CA 1.230 57.637 56.400 0.012 0.000 0.800 190 E CB 0.053 29.759 29.700 0.010 0.000 0.746 190 E HN 0.445 nan 8.360 nan 0.000 0.452 191 M N -0.193 119.419 119.600 0.019 0.000 2.132 191 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 191 M C 2.287 178.604 176.300 0.029 0.000 1.065 191 M CA 0.992 56.309 55.300 0.029 0.000 1.122 191 M CB 0.087 32.707 32.600 0.033 0.000 1.365 191 M HN 0.070 nan 8.290 nan 0.000 0.411 192 V N 0.517 120.444 119.914 0.022 0.000 2.453 192 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 192 V C 2.140 178.245 176.094 0.017 0.000 1.048 192 V CA 1.363 63.676 62.300 0.021 0.000 1.049 192 V CB -0.487 31.346 31.823 0.016 0.000 0.672 192 V HN 0.458 nan 8.190 nan 0.000 0.457 193 L N 0.255 121.487 121.223 0.015 0.000 2.209 193 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 193 L C 2.575 179.453 176.870 0.013 0.000 1.094 193 L CA 1.753 56.601 54.840 0.012 0.000 0.790 193 L CB -0.699 41.366 42.059 0.010 0.000 0.932 193 L HN 0.559 nan 8.230 nan 0.000 0.447 194 T N -4.630 109.934 114.554 0.016 0.000 3.040 194 T HA 0.212 4.562 4.350 -0.000 0.000 0.252 194 T C 1.542 176.253 174.700 0.020 0.000 1.064 194 T CA 0.658 62.768 62.100 0.017 0.000 1.110 194 T CB 0.700 69.579 68.868 0.017 0.000 0.921 194 T HN 0.376 nan 8.240 nan 0.000 0.480 195 G N 1.538 110.353 108.800 0.024 0.000 2.176 195 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.253 195 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.253 195 G C -0.324 174.597 174.900 0.035 0.000 0.979 195 G CA 0.030 45.146 45.100 0.028 0.000 0.641 195 G HN 0.601 nan 8.290 nan 0.000 0.530 196 D N 0.403 120.825 120.400 0.037 0.000 2.400 196 D HA 0.418 5.058 4.640 -0.000 0.000 0.238 196 D C 1.143 177.482 176.300 0.065 0.000 1.157 196 D CA 0.259 54.286 54.000 0.045 0.000 0.889 196 D CB 0.481 41.304 40.800 0.038 0.000 1.199 196 D HN 0.419 nan 8.370 nan 0.000 0.436 197 R N 0.498 121.045 120.500 0.079 0.000 2.598 197 R HA 0.634 4.974 4.340 -0.000 0.000 0.279 197 R C 0.043 176.406 176.300 0.105 0.000 0.984 197 R CA -0.804 55.362 56.100 0.111 0.000 0.999 197 R CB 1.315 31.697 30.300 0.137 0.000 1.114 197 R HN 0.470 nan 8.270 nan 0.000 0.493 198 I N -1.889 118.762 120.570 0.136 0.000 2.693 198 I HA 0.511 4.681 4.170 -0.000 0.000 0.303 198 I C 0.252 176.463 176.117 0.157 0.000 1.025 198 I CA -0.917 60.450 61.300 0.112 0.000 1.086 198 I CB 2.175 40.219 38.000 0.074 0.000 1.268 198 I HN 0.594 nan 8.210 nan 0.000 0.440 199 S N 3.381 119.146 115.700 0.109 0.000 2.661 199 S HA 0.537 5.007 4.470 -0.000 0.000 0.265 199 S C 1.242 175.933 174.600 0.152 0.000 1.225 199 S CA -0.104 58.162 58.200 0.110 0.000 0.986 199 S CB 1.409 64.641 63.200 0.053 0.000 1.008 199 S HN 0.977 nan 8.310 nan 0.000 0.565 200 A N 0.479 123.384 122.820 0.140 0.000 1.902 200 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 200 A C 2.260 179.866 177.584 0.036 0.000 1.181 200 A CA 1.819 53.948 52.037 0.153 0.000 0.623 200 A CB -1.321 17.739 19.000 0.100 0.000 0.818 200 A HN 0.824 nan 8.150 nan 0.000 0.443 201 Q N 0.320 120.126 119.800 0.009 0.000 2.084 201 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 201 Q C 1.605 177.585 176.000 -0.034 0.000 0.978 201 Q CA 1.778 57.565 55.803 -0.025 0.000 0.844 201 Q CB -0.302 28.423 28.738 -0.022 0.000 0.898 201 Q HN 0.640 nan 8.270 nan 0.000 0.426 202 D N 0.074 120.464 120.400 -0.016 0.000 2.117 202 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 202 D C 1.722 177.980 176.300 -0.070 0.000 0.987 202 D CA 1.424 55.407 54.000 -0.029 0.000 0.829 202 D CB -0.298 40.499 40.800 -0.005 0.000 0.961 202 D HN 0.295 nan 8.370 nan 0.000 0.460 203 A N 1.027 123.786 122.820 -0.101 0.000 1.902 203 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 203 A C 2.104 179.567 177.584 -0.203 0.000 1.181 203 A CA 1.812 53.706 52.037 -0.240 0.000 0.623 203 A CB -0.451 18.265 19.000 -0.474 0.000 0.818 203 A HN 0.182 nan 8.150 nan 0.000 0.443 204 K N -0.810 119.505 120.400 -0.142 0.000 2.031 204 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 204 K C 2.259 178.800 176.600 -0.098 0.000 1.049 204 K CA 1.256 57.469 56.287 -0.123 0.000 0.939 204 K CB -0.239 32.191 32.500 -0.116 0.000 0.717 204 K HN 0.513 nan 8.250 nan 0.000 0.438 205 Q N -0.190 119.561 119.800 -0.081 0.000 2.112 205 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 205 Q C 1.910 177.874 176.000 -0.060 0.000 0.987 205 Q CA 1.801 57.566 55.803 -0.062 0.000 0.858 205 Q CB -0.132 28.576 28.738 -0.050 0.000 0.905 205 Q HN 0.447 nan 8.270 nan 0.000 0.420 206 A N -0.672 122.104 122.820 -0.072 0.000 2.206 206 A HA 0.213 4.533 4.320 -0.000 0.000 0.211 206 A C 1.483 179.024 177.584 -0.073 0.000 1.158 206 A CA 1.079 53.075 52.037 -0.068 0.000 0.761 206 A CB -0.124 18.831 19.000 -0.076 0.000 0.801 206 A HN 0.508 nan 8.150 nan 0.000 0.473 207 G N -1.613 107.136 108.800 -0.085 0.000 2.141 207 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 207 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 207 G C 0.734 175.574 174.900 -0.099 0.000 0.982 207 G CA 0.566 45.622 45.100 -0.073 0.000 0.662 207 G HN 0.813 nan 8.290 nan 0.000 0.527 208 L N 0.466 121.589 121.223 -0.167 0.000 2.109 208 L HA 0.486 4.826 4.340 -0.000 0.000 0.207 208 L C 1.512 178.240 176.870 -0.237 0.000 1.086 208 L CA 2.166 56.864 54.840 -0.237 0.000 0.760 208 L CB 0.132 41.956 42.059 -0.392 0.000 0.910 208 L HN 0.957 nan 8.230 nan 0.000 0.437 209 V N -3.410 116.370 119.914 -0.223 0.000 2.914 209 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 209 V C 0.636 176.688 176.094 -0.071 0.000 1.084 209 V CA 0.122 62.347 62.300 -0.125 0.000 0.963 209 V CB 1.529 33.275 31.823 -0.129 0.000 1.025 209 V HN 0.197 nan 8.190 nan 0.000 0.432 210 S N 0.819 116.519 115.700 -0.000 0.000 2.524 210 S HA 0.446 4.916 4.470 -0.000 0.000 0.215 210 S C 0.295 174.805 174.600 -0.149 0.000 0.986 210 S CA -0.104 58.079 58.200 -0.029 0.000 0.911 210 S CB -0.105 63.130 63.200 0.059 0.000 0.805 210 S HN 0.814 nan 8.310 nan 0.000 0.501 211 K N 0.455 120.700 120.400 -0.259 0.000 2.542 211 K HA 0.625 4.945 4.320 -0.000 0.000 0.259 211 K C -1.988 174.296 176.600 -0.527 0.000 0.932 211 K CA -0.406 55.542 56.287 -0.564 0.000 0.820 211 K CB 1.796 33.670 32.500 -1.043 0.000 1.345 211 K HN 0.172 nan 8.250 nan 0.000 0.432 212 I N 3.817 124.009 120.570 -0.630 0.000 2.433 212 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 212 I C -0.979 174.747 176.117 -0.651 0.000 1.001 212 I CA -0.789 60.263 61.300 -0.413 0.000 1.119 212 I CB 1.060 38.924 38.000 -0.227 0.000 1.289 212 I HN 0.419 nan 8.210 nan 0.000 0.438 213 F N 5.309 125.224 119.950 -0.057 0.000 2.613 213 F HA 0.517 5.044 4.527 -0.000 0.000 0.314 213 F C -2.378 173.417 175.800 -0.008 0.000 1.075 213 F CA -2.474 55.504 58.000 -0.036 0.000 0.945 213 F CB 1.575 40.564 39.000 -0.018 0.000 1.310 213 F HN 0.157 nan 8.300 nan 0.000 0.467 214 P HA 0.021 nan 4.420 nan 0.000 0.266 214 P C 0.907 178.272 177.300 0.108 0.000 1.195 214 P CA 0.230 63.401 63.100 0.118 0.000 0.768 214 P CB 0.601 32.361 31.700 0.100 0.000 0.838 215 V N 2.899 122.853 119.914 0.066 0.000 2.317 215 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 215 V C 1.829 177.953 176.094 0.051 0.000 1.065 215 V CA 2.155 64.486 62.300 0.052 0.000 1.049 215 V CB -1.112 30.725 31.823 0.023 0.000 0.651 215 V HN 0.611 nan 8.190 nan 0.000 0.450 216 E N 0.528 120.754 120.200 0.042 0.000 2.107 216 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 216 E C 2.188 178.803 176.600 0.025 0.000 0.982 216 E CA 1.557 57.975 56.400 0.030 0.000 0.809 216 E CB -0.592 29.122 29.700 0.023 0.000 0.756 216 E HN 0.800 nan 8.360 nan 0.000 0.459 217 T N -1.195 113.378 114.554 0.031 0.000 3.107 217 T HA 0.133 4.483 4.350 -0.000 0.000 0.249 217 T C 1.628 176.303 174.700 -0.042 0.000 1.096 217 T CA -0.155 61.940 62.100 -0.009 0.000 1.012 217 T CB -0.092 68.768 68.868 -0.014 0.000 0.977 217 T HN 0.024 nan 8.240 nan 0.000 0.527 218 L N 2.180 123.429 121.223 0.045 0.000 1.963 218 L HA -0.089 4.251 4.340 -0.000 0.000 0.220 218 L C 2.493 179.386 176.870 0.039 0.000 1.076 218 L CA 1.874 56.770 54.840 0.094 0.000 0.772 218 L CB -0.994 41.163 42.059 0.162 0.000 0.892 218 L HN 0.178 nan 8.230 nan 0.000 0.435 219 V N -0.082 119.855 119.914 0.038 0.000 2.392 219 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 219 V C 2.608 178.686 176.094 -0.027 0.000 1.059 219 V CA 2.051 64.364 62.300 0.021 0.000 1.051 219 V CB -0.883 30.955 31.823 0.025 0.000 0.658 219 V HN 0.656 nan 8.190 nan 0.000 0.455 220 E N 0.027 120.197 120.200 -0.050 0.000 2.051 220 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 220 E C 2.238 178.765 176.600 -0.122 0.000 0.991 220 E CA 1.409 57.765 56.400 -0.074 0.000 0.799 220 E CB -0.036 29.621 29.700 -0.071 0.000 0.748 220 E HN 0.593 nan 8.360 nan 0.000 0.449 221 E N 0.102 120.169 120.200 -0.223 0.000 2.110 221 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 221 E C 1.933 178.469 176.600 -0.106 0.000 0.988 221 E CA 0.956 57.125 56.400 -0.385 0.000 0.804 221 E CB -0.177 28.810 29.700 -1.189 0.000 0.745 221 E HN 0.366 nan 8.360 nan 0.000 0.458 222 A N 1.125 123.933 122.820 -0.021 0.000 1.930 222 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 222 A C 2.286 179.787 177.584 -0.138 0.000 1.175 222 A CA 0.826 52.797 52.037 -0.110 0.000 0.627 222 A CB -0.551 18.395 19.000 -0.090 0.000 0.815 222 A HN 0.143 nan 8.150 nan 0.000 0.443 223 I N -0.408 120.107 120.570 -0.091 0.000 2.286 223 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 223 I C 2.752 178.827 176.117 -0.070 0.000 1.115 223 I CA 1.293 62.542 61.300 -0.084 0.000 1.392 223 I CB -0.315 37.646 38.000 -0.066 0.000 1.065 223 I HN 0.439 nan 8.210 nan 0.000 0.418 224 Q N -0.512 119.252 119.800 -0.059 0.000 2.124 224 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 224 Q C 2.525 178.518 176.000 -0.012 0.000 0.977 224 Q CA 1.896 57.680 55.803 -0.033 0.000 0.850 224 Q CB -0.386 28.331 28.738 -0.035 0.000 0.901 224 Q HN 0.643 nan 8.270 nan 0.000 0.429 225 C N 0.276 119.570 119.300 -0.010 0.000 2.462 225 C HA -0.037 4.423 4.460 -0.000 0.000 0.278 225 C C 2.875 177.832 174.990 -0.055 0.000 1.253 225 C CA 1.048 60.063 59.018 -0.005 0.000 1.713 225 C CB -1.006 26.692 27.740 -0.070 0.000 2.049 225 C HN 0.589 nan 8.230 nan 0.000 0.477 226 A N -0.289 122.470 122.820 -0.101 0.000 1.978 226 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 226 A C 2.120 179.665 177.584 -0.065 0.000 1.170 226 A CA 2.085 54.063 52.037 -0.098 0.000 0.636 226 A CB -0.804 18.122 19.000 -0.123 0.000 0.810 226 A HN 0.829 nan 8.150 nan 0.000 0.448 227 E N -0.153 120.017 120.200 -0.049 0.000 2.028 227 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 227 E C 1.984 178.580 176.600 -0.007 0.000 0.988 227 E CA 1.200 57.583 56.400 -0.029 0.000 0.799 227 E CB -0.091 29.596 29.700 -0.022 0.000 0.755 227 E HN 0.563 nan 8.360 nan 0.000 0.447 228 K N 0.318 120.720 120.400 0.003 0.000 2.044 228 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 228 K C 2.216 178.827 176.600 0.019 0.000 1.049 228 K CA 1.558 57.858 56.287 0.023 0.000 0.927 228 K CB -0.257 32.263 32.500 0.034 0.000 0.713 228 K HN 0.284 nan 8.250 nan 0.000 0.443 229 I N 0.823 121.391 120.570 -0.002 0.000 2.179 229 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 229 I C 2.542 178.652 176.117 -0.012 0.000 1.088 229 I CA 1.062 62.355 61.300 -0.013 0.000 1.357 229 I CB -0.520 37.462 38.000 -0.032 0.000 1.051 229 I HN 0.128 nan 8.210 nan 0.000 0.409 230 A N 1.123 123.934 122.820 -0.015 0.000 2.024 230 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 230 A C 1.986 179.585 177.584 0.024 0.000 1.164 230 A CA 1.773 53.805 52.037 -0.009 0.000 0.643 230 A CB -0.659 18.327 19.000 -0.024 0.000 0.806 230 A HN 0.431 nan 8.150 nan 0.000 0.451 231 N N 0.926 119.652 118.700 0.042 0.000 2.166 231 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 231 N C 0.328 175.937 175.510 0.166 0.000 1.019 231 N CA 0.693 53.798 53.050 0.091 0.000 0.856 231 N CB -0.426 38.116 38.487 0.090 0.000 0.993 231 N HN 0.511 nan 8.380 nan 0.000 0.426 232 N N 0.296 119.053 118.700 0.094 0.000 2.381 232 N HA -0.021 4.719 4.740 -0.000 0.000 0.254 232 N C 0.079 175.518 175.510 -0.117 0.000 1.264 232 N CA -0.089 52.953 53.050 -0.014 0.000 0.942 232 N CB 0.394 38.801 38.487 -0.133 0.000 1.190 232 N HN -0.030 nan 8.380 nan 0.000 0.495 233 S N -0.157 115.270 115.700 -0.455 0.000 2.546 233 S HA -0.012 4.458 4.470 -0.000 0.000 0.290 233 S C 1.119 175.630 174.600 -0.149 0.000 1.290 233 S CA -0.025 58.008 58.200 -0.278 0.000 1.069 233 S CB 0.258 63.187 63.200 -0.451 0.000 0.846 233 S HN 0.373 nan 8.310 nan 0.000 0.495 234 K N 3.889 124.256 120.400 -0.055 0.000 2.155 234 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 234 K C 1.843 178.420 176.600 -0.039 0.000 1.052 234 K CA 1.345 57.611 56.287 -0.034 0.000 0.948 234 K CB -0.177 32.323 32.500 0.000 0.000 0.728 234 K HN 0.779 nan 8.250 nan 0.000 0.448 235 I N 0.915 121.463 120.570 -0.037 0.000 2.252 235 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 235 I C 1.594 177.678 176.117 -0.056 0.000 1.102 235 I CA 1.100 62.382 61.300 -0.029 0.000 1.385 235 I CB 0.121 38.117 38.000 -0.007 0.000 1.064 235 I HN 0.042 nan 8.210 nan 0.000 0.414 236 I N 0.451 120.958 120.570 -0.105 0.000 2.252 236 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 236 I C 2.675 178.736 176.117 -0.093 0.000 1.102 236 I CA 1.214 62.442 61.300 -0.120 0.000 1.385 236 I CB -1.504 36.371 38.000 -0.209 0.000 1.064 236 I HN 0.126 nan 8.210 nan 0.000 0.414 237 V N 1.498 121.352 119.914 -0.100 0.000 2.392 237 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 237 V C 2.798 178.868 176.094 -0.039 0.000 1.059 237 V CA 1.802 64.061 62.300 -0.069 0.000 1.051 237 V CB -1.033 30.750 31.823 -0.066 0.000 0.658 237 V HN 0.465 nan 8.190 nan 0.000 0.455 238 A N -0.941 121.859 122.820 -0.033 0.000 1.930 238 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 238 A C 2.218 179.796 177.584 -0.010 0.000 1.175 238 A CA 1.840 53.868 52.037 -0.016 0.000 0.627 238 A CB -0.386 18.608 19.000 -0.009 0.000 0.815 238 A HN 0.496 nan 8.150 nan 0.000 0.443 239 M N -0.626 118.965 119.600 -0.015 0.000 2.132 239 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 239 M C 2.583 178.883 176.300 -0.001 0.000 1.065 239 M CA 1.352 56.649 55.300 -0.005 0.000 1.122 239 M CB -0.432 32.163 32.600 -0.007 0.000 1.365 239 M HN 0.466 nan 8.290 nan 0.000 0.411 240 A N 0.905 123.719 122.820 -0.009 0.000 1.883 240 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 240 A C 2.133 179.717 177.584 0.001 0.000 1.186 240 A CA 2.237 54.271 52.037 -0.005 0.000 0.624 240 A CB -0.742 18.248 19.000 -0.016 0.000 0.822 240 A HN 0.506 nan 8.150 nan 0.000 0.444 241 K N -0.245 120.156 120.400 0.001 0.000 2.097 241 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 241 K C 1.936 178.549 176.600 0.021 0.000 1.049 241 K CA 1.787 58.081 56.287 0.012 0.000 0.933 241 K CB -0.195 32.307 32.500 0.005 0.000 0.717 241 K HN 0.532 nan 8.250 nan 0.000 0.442 242 E N -0.066 120.142 120.200 0.014 0.000 2.150 242 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 242 E C 1.835 178.445 176.600 0.016 0.000 0.985 242 E CA 1.057 57.468 56.400 0.018 0.000 0.814 242 E CB 0.025 29.732 29.700 0.012 0.000 0.752 242 E HN 0.310 nan 8.360 nan 0.000 0.466 243 S N -0.923 114.781 115.700 0.008 0.000 2.357 243 S HA -0.096 4.374 4.470 -0.000 0.000 0.221 243 S C 1.933 176.524 174.600 -0.015 0.000 1.031 243 S CA 0.977 59.174 58.200 -0.006 0.000 0.982 243 S CB -0.108 63.087 63.200 -0.007 0.000 0.853 243 S HN 0.176 nan 8.310 nan 0.000 0.458 244 V N 2.985 122.899 119.914 0.000 0.000 2.295 244 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 244 V C 2.350 178.467 176.094 0.038 0.000 1.049 244 V CA 1.914 64.216 62.300 0.003 0.000 1.024 244 V CB -0.901 30.944 31.823 0.035 0.000 0.648 244 V HN 0.478 nan 8.190 nan 0.000 0.447 245 N N 0.449 119.208 118.700 0.098 0.000 2.272 245 N HA -0.132 4.608 4.740 -0.000 0.000 0.185 245 N C 1.741 177.342 175.510 0.152 0.000 1.014 245 N CA 1.531 54.697 53.050 0.194 0.000 0.870 245 N CB -0.416 38.146 38.487 0.126 0.000 0.975 245 N HN 0.520 nan 8.380 nan 0.000 0.433 246 A N 0.451 123.290 122.820 0.032 0.000 2.121 246 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 246 A C 2.184 179.711 177.584 -0.095 0.000 1.154 246 A CA 1.307 53.339 52.037 -0.008 0.000 0.679 246 A CB -0.464 18.523 19.000 -0.021 0.000 0.795 246 A HN 0.275 nan 8.150 nan 0.000 0.458 247 A N -1.353 121.325 122.820 -0.236 0.000 2.178 247 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 247 A C 1.277 178.484 177.584 -0.628 0.000 1.157 247 A CA 0.991 52.748 52.037 -0.466 0.000 0.689 247 A CB -0.612 17.998 19.000 -0.649 0.000 0.787 247 A HN 0.499 nan 8.150 nan 0.000 0.465 248 F N -0.773 119.171 119.950 -0.009 0.000 2.653 248 F HA 0.246 4.773 4.527 -0.000 0.000 0.304 248 F C 1.218 177.015 175.800 -0.005 0.000 1.092 248 F CA 0.008 58.004 58.000 -0.007 0.000 1.279 248 F CB 0.629 39.626 39.000 -0.005 0.000 1.044 248 F HN 0.138 nan 8.300 nan 0.000 0.564 249 E N -0.144 120.103 120.200 0.079 0.000 2.601 249 E HA 0.326 4.676 4.350 -0.000 0.000 0.219 249 E C 0.260 176.871 176.600 0.019 0.000 0.964 249 E CA 0.461 56.897 56.400 0.060 0.000 1.050 249 E CB 0.932 30.668 29.700 0.060 0.000 1.068 249 E HN 0.342 nan 8.360 nan 0.000 0.496 250 M N -0.289 119.305 119.600 -0.010 0.000 2.813 250 M HA 0.224 4.704 4.480 -0.000 0.000 0.270 250 M C -0.289 175.990 176.300 -0.034 0.000 1.267 250 M CA -0.805 54.484 55.300 -0.019 0.000 0.822 250 M CB 2.047 34.630 32.600 -0.027 0.000 1.671 250 M HN -0.158 nan 8.290 nan 0.000 0.468 251 T N -0.817 113.719 114.554 -0.030 0.000 2.868 251 T HA 0.264 4.614 4.350 -0.000 0.000 0.292 251 T C 0.732 175.402 174.700 -0.049 0.000 1.028 251 T CA -0.704 61.376 62.100 -0.035 0.000 1.059 251 T CB 0.775 69.628 68.868 -0.025 0.000 0.991 251 T HN 0.598 nan 8.240 nan 0.000 0.531 252 L N 1.664 122.855 121.223 -0.055 0.000 2.079 252 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 252 L C 2.606 179.443 176.870 -0.055 0.000 1.081 252 L CA 2.097 56.899 54.840 -0.064 0.000 0.752 252 L CB -1.581 40.442 42.059 -0.061 0.000 0.896 252 L HN 0.981 nan 8.230 nan 0.000 0.433 253 T N -0.518 114.010 114.554 -0.043 0.000 2.652 253 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 253 T C 1.717 176.394 174.700 -0.039 0.000 1.039 253 T CA 1.649 63.726 62.100 -0.038 0.000 1.153 253 T CB -0.183 68.668 68.868 -0.028 0.000 0.863 253 T HN 0.349 nan 8.240 nan 0.000 0.428 254 E N 0.613 120.791 120.200 -0.036 0.000 2.107 254 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 254 E C 2.541 179.116 176.600 -0.042 0.000 0.982 254 E CA 0.937 57.317 56.400 -0.033 0.000 0.809 254 E CB -0.848 28.838 29.700 -0.024 0.000 0.756 254 E HN 0.564 nan 8.360 nan 0.000 0.459 255 G N 1.897 110.665 108.800 -0.053 0.000 2.421 255 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 255 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 255 G C 1.570 176.429 174.900 -0.068 0.000 1.171 255 G CA 0.674 45.735 45.100 -0.065 0.000 0.775 255 G HN 0.195 nan 8.290 nan 0.000 0.543 256 N N 0.695 119.352 118.700 -0.071 0.000 2.104 256 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 256 N C 2.174 177.634 175.510 -0.083 0.000 1.024 256 N CA 0.944 53.946 53.050 -0.080 0.000 0.853 256 N CB -0.228 38.213 38.487 -0.075 0.000 1.008 256 N HN 0.377 nan 8.380 nan 0.000 0.424 257 K N 0.329 120.689 120.400 -0.067 0.000 2.057 257 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 257 K C 1.972 178.529 176.600 -0.073 0.000 1.050 257 K CA 0.579 56.825 56.287 -0.068 0.000 0.935 257 K CB -0.232 32.243 32.500 -0.042 0.000 0.715 257 K HN 0.075 nan 8.250 nan 0.000 0.439 258 L N 1.802 122.992 121.223 -0.055 0.000 2.027 258 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 258 L C 2.348 179.188 176.870 -0.050 0.000 1.074 258 L CA 1.775 56.590 54.840 -0.043 0.000 0.745 258 L CB -0.386 41.655 42.059 -0.030 0.000 0.898 258 L HN 0.173 nan 8.230 nan 0.000 0.433 259 E N -0.331 119.835 120.200 -0.057 0.000 2.097 259 E HA -0.349 4.001 4.350 -0.000 0.000 0.196 259 E C 2.163 178.731 176.600 -0.053 0.000 1.000 259 E CA 1.659 58.031 56.400 -0.048 0.000 0.804 259 E CB -0.050 29.609 29.700 -0.068 0.000 0.740 259 E HN 0.396 nan 8.360 nan 0.000 0.454 260 K N 0.960 121.279 120.400 -0.135 0.000 2.097 260 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 260 K C 1.951 178.298 176.600 -0.423 0.000 1.049 260 K CA 1.531 57.653 56.287 -0.275 0.000 0.933 260 K CB 0.056 32.345 32.500 -0.351 0.000 0.717 260 K HN 0.011 nan 8.250 nan 0.000 0.442 261 K N -0.056 120.194 120.400 -0.250 0.000 2.097 261 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 261 K C 2.001 178.595 176.600 -0.011 0.000 1.050 261 K CA 1.316 57.523 56.287 -0.133 0.000 0.938 261 K CB -0.104 32.374 32.500 -0.036 0.000 0.718 261 K HN 0.116 nan 8.250 nan 0.000 0.442 262 L N -0.058 121.171 121.223 0.010 0.000 2.056 262 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 262 L C 2.339 179.272 176.870 0.104 0.000 1.078 262 L CA 0.858 55.729 54.840 0.051 0.000 0.749 262 L CB -0.417 41.667 42.059 0.041 0.000 0.901 262 L HN 0.123 nan 8.230 nan 0.000 0.433 263 F N 0.256 120.198 119.950 -0.013 0.000 2.095 263 F HA -0.308 4.219 4.527 -0.000 0.000 0.298 263 F C 2.413 178.410 175.800 0.328 0.000 1.104 263 F CA 1.613 59.666 58.000 0.089 0.000 1.232 263 F CB -0.480 38.522 39.000 0.004 0.000 0.987 263 F HN -0.013 nan 8.300 nan 0.000 0.475 264 Y N 0.346 120.636 120.300 -0.016 0.000 2.224 264 Y HA -0.133 4.417 4.550 -0.000 0.000 0.289 264 Y C 2.923 178.837 175.900 0.023 0.000 1.146 264 Y CA 0.993 59.039 58.100 -0.091 0.000 1.182 264 Y CB -1.591 36.852 38.460 -0.029 0.000 0.983 264 Y HN 0.076 nan 8.280 nan 0.000 0.524 265 S N -0.513 115.293 115.700 0.177 0.000 2.399 265 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 265 S C 2.192 176.821 174.600 0.048 0.000 1.022 265 S CA 1.706 59.965 58.200 0.100 0.000 0.983 265 S CB -0.652 62.587 63.200 0.065 0.000 0.803 265 S HN 0.739 nan 8.310 nan 0.000 0.480 266 T N -0.487 114.066 114.554 -0.002 0.000 2.929 266 T HA -0.045 4.305 4.350 -0.000 0.000 0.271 266 T C 1.295 175.857 174.700 -0.229 0.000 1.085 266 T CA 0.901 62.918 62.100 -0.138 0.000 1.125 266 T CB -0.651 68.084 68.868 -0.222 0.000 0.874 266 T HN 0.322 nan 8.240 nan 0.000 0.494 267 F N 1.666 121.520 119.950 -0.161 0.000 2.604 267 F HA 0.445 4.972 4.527 -0.000 0.000 0.298 267 F C 2.497 178.242 175.800 -0.092 0.000 1.131 267 F CA 0.132 58.049 58.000 -0.137 0.000 1.457 267 F CB -0.332 38.566 39.000 -0.170 0.000 1.095 267 F HN 0.299 nan 8.300 nan 0.000 0.574 268 A N -0.598 122.252 122.820 0.049 0.000 2.251 268 A HA 0.128 4.448 4.320 -0.000 0.000 0.209 268 A C 1.134 178.696 177.584 -0.037 0.000 1.187 268 A CA 0.604 52.652 52.037 0.018 0.000 0.823 268 A CB -0.962 18.055 19.000 0.028 0.000 0.846 268 A HN 0.229 nan 8.150 nan 0.000 0.486 269 T N -4.041 110.462 114.554 -0.086 0.000 2.945 269 T HA 0.386 4.736 4.350 -0.000 0.000 0.286 269 T C 0.086 174.683 174.700 -0.171 0.000 1.025 269 T CA -0.404 61.614 62.100 -0.137 0.000 1.039 269 T CB 1.397 70.186 68.868 -0.130 0.000 1.068 269 T HN 0.098 nan 8.240 nan 0.000 0.497 270 D N 0.466 120.708 120.400 -0.263 0.000 2.194 270 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 270 D C 1.297 177.541 176.300 -0.093 0.000 0.964 270 D CA 0.757 54.631 54.000 -0.210 0.000 0.846 270 D CB -0.001 40.591 40.800 -0.347 0.000 0.962 270 D HN 0.575 nan 8.370 nan 0.000 0.490 271 D N 0.937 121.299 120.400 -0.064 0.000 2.123 271 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 271 D C 2.042 178.406 176.300 0.107 0.000 0.992 271 D CA 0.588 54.654 54.000 0.110 0.000 0.833 271 D CB -0.086 40.727 40.800 0.021 0.000 0.954 271 D HN 0.145 nan 8.370 nan 0.000 0.455 272 R N 1.071 121.521 120.500 -0.084 0.000 2.070 272 R HA -0.151 4.189 4.340 -0.000 0.000 0.233 272 R C 2.191 178.423 176.300 -0.113 0.000 1.137 272 R CA 1.446 57.439 56.100 -0.178 0.000 0.945 272 R CB -0.222 29.829 30.300 -0.415 0.000 0.845 272 R HN 0.021 nan 8.270 nan 0.000 0.430 273 R N 1.097 121.535 120.500 -0.103 0.000 2.103 273 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 273 R C 2.120 178.424 176.300 0.006 0.000 1.142 273 R CA 2.323 58.395 56.100 -0.046 0.000 0.960 273 R CB -0.600 29.679 30.300 -0.036 0.000 0.858 273 R HN 0.334 nan 8.270 nan 0.000 0.439 274 E N -0.610 119.608 120.200 0.031 0.000 2.051 274 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 274 E C 1.912 178.537 176.600 0.043 0.000 0.991 274 E CA 1.994 58.409 56.400 0.026 0.000 0.799 274 E CB -0.956 28.760 29.700 0.027 0.000 0.748 274 E HN 0.437 nan 8.360 nan 0.000 0.449 275 G N 0.191 109.115 108.800 0.207 0.000 2.422 275 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 275 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 275 G C 1.640 176.632 174.900 0.153 0.000 1.146 275 G CA 1.115 46.378 45.100 0.271 0.000 0.769 275 G HN 0.272 nan 8.290 nan 0.000 0.547 276 M N 0.630 120.289 119.600 0.098 0.000 2.288 276 M HA 0.026 4.506 4.480 -0.000 0.000 0.266 276 M C 2.839 179.221 176.300 0.137 0.000 1.072 276 M CA 0.790 56.155 55.300 0.107 0.000 1.132 276 M CB -0.035 32.598 32.600 0.055 0.000 1.386 276 M HN 0.158 nan 8.290 nan 0.000 0.432 277 S N 1.078 116.827 115.700 0.082 0.000 2.356 277 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 277 S C 2.146 176.781 174.600 0.057 0.000 1.032 277 S CA 1.338 59.575 58.200 0.062 0.000 1.005 277 S CB -0.375 62.840 63.200 0.026 0.000 0.867 277 S HN 0.551 nan 8.310 nan 0.000 0.449 278 A N 0.924 123.770 122.820 0.043 0.000 1.948 278 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 278 A C 1.898 179.517 177.584 0.058 0.000 1.177 278 A CA 1.718 53.766 52.037 0.018 0.000 0.636 278 A CB -0.845 18.141 19.000 -0.025 0.000 0.815 278 A HN 0.511 nan 8.150 nan 0.000 0.449 279 F N 0.452 120.403 119.950 0.000 0.000 2.084 279 F HA -0.108 4.419 4.527 -0.000 0.000 0.296 279 F C 2.318 178.124 175.800 0.011 0.000 1.111 279 F CA 1.899 59.907 58.000 0.013 0.000 1.224 279 F CB -0.492 38.526 39.000 0.030 0.000 0.991 279 F HN 0.024 nan 8.300 nan 0.000 0.471 280 V N 0.629 120.601 119.914 0.096 0.000 2.255 280 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 280 V C 1.929 177.971 176.094 -0.086 0.000 1.051 280 V CA 2.398 64.701 62.300 0.004 0.000 1.018 280 V CB -0.825 31.056 31.823 0.097 0.000 0.641 280 V HN 0.325 nan 8.190 nan 0.000 0.445 281 E N -0.302 119.871 120.200 -0.045 0.000 2.526 281 E HA -0.038 4.312 4.350 -0.000 0.000 0.198 281 E C 0.277 176.826 176.600 -0.085 0.000 1.091 281 E CA -0.142 56.226 56.400 -0.054 0.000 0.880 281 E CB -0.211 29.472 29.700 -0.029 0.000 0.873 281 E HN 0.524 nan 8.360 nan 0.000 0.527 282 K N 1.044 121.358 120.400 -0.144 0.000 3.311 282 K HA -0.271 4.049 4.320 -0.000 0.000 0.270 282 K C -0.271 176.273 176.600 -0.093 0.000 0.927 282 K CA 0.720 56.912 56.287 -0.158 0.000 0.706 282 K CB -1.511 30.894 32.500 -0.159 0.000 1.418 282 K HN 0.325 nan 8.250 nan 0.000 0.459 283 R N -0.970 119.488 120.500 -0.071 0.000 2.869 283 R HA 0.473 4.813 4.340 -0.000 0.000 0.263 283 R C -0.852 175.416 176.300 -0.053 0.000 1.066 283 R CA -1.374 54.692 56.100 -0.056 0.000 0.960 283 R CB 1.071 31.340 30.300 -0.052 0.000 1.221 283 R HN -0.027 nan 8.270 nan 0.000 0.474 284 K N 0.615 120.978 120.400 -0.061 0.000 2.298 284 K HA 0.355 4.675 4.320 -0.000 0.000 0.280 284 K C -0.523 175.990 176.600 -0.146 0.000 1.032 284 K CA -0.186 56.053 56.287 -0.080 0.000 0.958 284 K CB 1.214 33.673 32.500 -0.068 0.000 0.978 284 K HN 0.657 nan 8.250 nan 0.000 0.472 285 A N 4.041 126.719 122.820 -0.236 0.000 2.388 285 A HA 0.195 4.515 4.320 -0.000 0.000 0.257 285 A C -0.396 176.843 177.584 -0.575 0.000 1.095 285 A CA -0.410 51.339 52.037 -0.480 0.000 0.791 285 A CB 0.296 18.822 19.000 -0.789 0.000 1.029 285 A HN 0.849 nan 8.150 nan 0.000 0.489 286 N N 1.800 120.188 118.700 -0.519 0.000 2.626 286 N HA 0.363 5.103 4.740 -0.000 0.000 0.249 286 N C -1.645 173.704 175.510 -0.268 0.000 1.021 286 N CA -0.035 52.821 53.050 -0.323 0.000 0.886 286 N CB 0.645 39.044 38.487 -0.148 0.000 1.149 286 N HN 0.467 nan 8.380 nan 0.000 0.517 287 F N 1.169 121.127 119.950 0.013 0.000 2.389 287 F HA 0.310 4.837 4.527 -0.000 0.000 0.337 287 F C 1.650 177.470 175.800 0.032 0.000 1.112 287 F CA -0.340 57.668 58.000 0.015 0.000 1.192 287 F CB 1.142 40.146 39.000 0.007 0.000 1.185 287 F HN 0.186 nan 8.300 nan 0.000 0.552 288 K N 0.424 120.980 120.400 0.261 0.000 2.469 288 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 288 K C -0.861 175.866 176.600 0.210 0.000 1.047 288 K CA -0.068 56.341 56.287 0.204 0.000 1.072 288 K CB 0.274 32.905 32.500 0.218 0.000 0.863 288 K HN 0.577 nan 8.250 nan 0.000 0.530 289 D N 1.996 122.505 120.400 0.181 0.000 2.800 289 D HA -0.209 4.431 4.640 -0.000 0.000 0.232 289 D C -0.341 176.074 176.300 0.191 0.000 1.137 289 D CA 1.449 55.523 54.000 0.124 0.000 0.718 289 D CB -1.445 39.406 40.800 0.086 0.000 1.084 289 D HN 0.643 nan 8.370 nan 0.000 0.432 290 H N 0.000 119.083 119.070 0.021 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.055 56.048 0.011 0.000 1.023 290 H CB 0.000 29.772 29.762 0.016 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496